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 1f5m_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSTGFHHADH VNYSSNLNKE EILEQLLLSY EGLSDGQVNW VCNLSNASSL DATA SEQUENCE IWHAYKSLAV DINWAGFYVT QASEENTLIL GPFQGKVAcQ MIQFGKGVCG DATA SEQUENCE TAASTKETQI VPDVNKYPGH IAcDGETKSE IVVPIISNDG KTLGVIDIDC DATA SEQUENCE LDYEGFDHVD KEFLEKLAKL INKSCVF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.588 174.600 -0.020 0.000 1.055 3 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 3 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 4 S N 1.942 117.623 115.700 -0.031 0.000 2.528 4 S HA 0.362 4.831 4.470 -0.001 0.000 0.277 4 S C 1.766 176.331 174.600 -0.058 0.000 1.297 4 S CA 0.464 58.636 58.200 -0.048 0.000 1.052 4 S CB 0.921 64.086 63.200 -0.059 0.000 0.917 4 S HN 0.927 nan 8.310 nan 0.000 0.492 5 T N 2.217 116.743 114.554 -0.046 0.000 3.007 5 T HA 0.161 4.510 4.350 -0.001 0.000 0.270 5 T C 1.583 176.201 174.700 -0.136 0.000 1.107 5 T CA 1.009 63.103 62.100 -0.010 0.000 1.118 5 T CB -0.817 68.126 68.868 0.126 0.000 0.889 5 T HN 1.713 nan 8.240 nan 0.000 0.506 6 G N 0.401 109.086 108.800 -0.192 0.000 2.179 6 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.260 6 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.260 6 G C -0.031 174.633 174.900 -0.394 0.000 0.977 6 G CA 0.158 45.080 45.100 -0.297 0.000 0.641 6 G HN 0.597 nan 8.290 nan 0.000 0.533 7 F N -0.592 119.242 119.950 -0.193 0.000 2.541 7 F HA 0.826 5.353 4.527 -0.001 0.000 0.331 7 F C 0.789 176.389 175.800 -0.333 0.000 1.057 7 F CA -0.828 57.071 58.000 -0.168 0.000 0.975 7 F CB 1.600 40.506 39.000 -0.155 0.000 1.246 7 F HN 0.085 nan 8.300 nan 0.000 0.484 8 H N -1.885 117.296 119.070 0.184 0.000 2.946 8 H HA 0.293 4.848 4.556 -0.001 0.000 0.365 8 H C -0.018 175.367 175.328 0.094 0.000 1.197 8 H CA -0.663 55.462 56.048 0.129 0.000 1.131 8 H CB 1.244 31.074 29.762 0.113 0.000 1.849 8 H HN 0.566 nan 8.280 nan 0.000 0.555 9 H N 0.881 120.076 119.070 0.207 0.000 2.353 9 H HA -0.152 4.403 4.556 -0.002 0.000 0.298 9 H C 1.931 177.381 175.328 0.203 0.000 1.103 9 H CA 2.004 58.172 56.048 0.200 0.000 1.293 9 H CB -0.110 29.734 29.762 0.137 0.000 1.372 9 H HN 0.714 nan 8.280 nan 0.000 0.501 10 A N 0.638 123.611 122.820 0.256 0.000 2.076 10 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 10 A C 1.646 179.284 177.584 0.089 0.000 1.160 10 A CA 1.757 53.872 52.037 0.130 0.000 0.653 10 A CB -0.245 18.790 19.000 0.058 0.000 0.801 10 A HN 0.380 nan 8.150 nan 0.000 0.455 11 D N -0.802 119.655 120.400 0.095 0.000 2.350 11 D HA -0.110 4.530 4.640 -0.001 0.000 0.216 11 D C 1.230 177.522 176.300 -0.013 0.000 0.968 11 D CA 0.676 54.705 54.000 0.047 0.000 0.894 11 D CB -0.406 40.465 40.800 0.119 0.000 0.909 11 D HN 0.587 nan 8.370 nan 0.000 0.520 12 H N -0.372 118.733 119.070 0.057 0.000 2.521 12 H HA 0.010 4.565 4.556 -0.001 0.000 0.286 12 H C 1.429 176.877 175.328 0.201 0.000 1.034 12 H CA 0.454 56.550 56.048 0.079 0.000 1.278 12 H CB 0.659 30.453 29.762 0.053 0.000 1.386 12 H HN 0.019 nan 8.280 nan 0.000 0.567 13 V N 1.173 121.210 119.914 0.205 0.000 3.319 13 V HA 0.046 4.165 4.120 -0.001 0.000 0.317 13 V C -0.107 175.868 176.094 -0.199 0.000 1.411 13 V CA 0.009 62.350 62.300 0.070 0.000 1.112 13 V CB 0.110 31.802 31.823 -0.220 0.000 1.031 13 V HN 0.268 nan 8.190 nan 0.000 0.448 14 N N 2.241 120.921 118.700 -0.034 0.000 2.621 14 N HA 0.484 5.223 4.740 -0.001 0.000 0.237 14 N C -1.113 174.421 175.510 0.039 0.000 0.997 14 N CA -0.082 52.910 53.050 -0.097 0.000 0.918 14 N CB 1.159 39.644 38.487 -0.004 0.000 1.122 14 N HN 0.523 nan 8.380 nan 0.000 0.510 15 Y N -1.632 118.684 120.300 0.026 0.000 2.638 15 Y HA 0.511 5.061 4.550 -0.001 0.000 0.335 15 Y C 0.155 176.068 175.900 0.021 0.000 1.155 15 Y CA -1.534 56.579 58.100 0.022 0.000 1.046 15 Y CB 0.344 38.812 38.460 0.013 0.000 1.303 15 Y HN 0.165 nan 8.280 nan 0.000 0.460 16 S N 0.437 116.268 115.700 0.217 0.000 2.576 16 S HA 0.201 4.670 4.470 -0.001 0.000 0.276 16 S C 0.811 175.508 174.600 0.162 0.000 1.339 16 S CA 0.036 58.309 58.200 0.122 0.000 1.039 16 S CB 0.709 63.963 63.200 0.090 0.000 0.902 16 S HN 1.221 nan 8.310 nan 0.000 0.516 17 S N 2.270 118.016 115.700 0.077 0.000 2.603 17 S HA 0.096 4.565 4.470 -0.001 0.000 0.220 17 S C 0.795 175.429 174.600 0.056 0.000 0.967 17 S CA -0.244 57.998 58.200 0.071 0.000 0.920 17 S CB -0.489 62.726 63.200 0.025 0.000 0.773 17 S HN 0.752 nan 8.310 nan 0.000 0.529 18 N N 1.299 120.033 118.700 0.056 0.000 2.398 18 N HA 0.278 5.017 4.740 -0.001 0.000 0.188 18 N C 0.064 175.594 175.510 0.032 0.000 1.122 18 N CA 0.096 53.168 53.050 0.036 0.000 0.866 18 N CB -0.079 38.427 38.487 0.030 0.000 0.970 18 N HN 0.485 nan 8.380 nan 0.000 0.462 19 L N 1.869 123.119 121.223 0.045 0.000 2.417 19 L HA 0.132 4.472 4.340 -0.001 0.000 0.268 19 L C 1.036 177.902 176.870 -0.006 0.000 1.158 19 L CA -0.497 54.351 54.840 0.013 0.000 0.819 19 L CB 0.438 42.495 42.059 -0.003 0.000 1.112 19 L HN 0.197 nan 8.230 nan 0.000 0.458 20 N N 1.713 120.400 118.700 -0.021 0.000 2.483 20 N HA 0.071 4.810 4.740 -0.001 0.000 0.269 20 N C 0.394 175.867 175.510 -0.062 0.000 1.209 20 N CA -0.775 52.259 53.050 -0.027 0.000 0.969 20 N CB 1.570 40.050 38.487 -0.012 0.000 1.173 20 N HN 0.585 nan 8.380 nan 0.000 0.475 21 K N 0.257 120.618 120.400 -0.065 0.000 2.089 21 K HA -0.225 4.094 4.320 -0.001 0.000 0.210 21 K C 1.294 177.786 176.600 -0.179 0.000 1.048 21 K CA 1.690 57.905 56.287 -0.121 0.000 0.926 21 K CB 0.069 32.524 32.500 -0.076 0.000 0.714 21 K HN 0.508 nan 8.250 nan 0.000 0.448 22 E N 0.825 120.979 120.200 -0.077 0.000 2.077 22 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 22 E C 1.919 178.441 176.600 -0.129 0.000 0.989 22 E CA 1.331 57.705 56.400 -0.043 0.000 0.800 22 E CB -0.184 29.577 29.700 0.101 0.000 0.746 22 E HN 0.505 nan 8.360 nan 0.000 0.452 23 E N 0.527 120.664 120.200 -0.105 0.000 2.051 23 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 23 E C 2.335 178.802 176.600 -0.221 0.000 0.991 23 E CA 0.782 57.110 56.400 -0.120 0.000 0.799 23 E CB -0.192 29.453 29.700 -0.092 0.000 0.748 23 E HN 0.244 nan 8.360 nan 0.000 0.449 24 I N 1.113 121.521 120.570 -0.269 0.000 2.226 24 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 24 I C 2.359 178.236 176.117 -0.400 0.000 1.100 24 I CA 1.120 62.202 61.300 -0.363 0.000 1.374 24 I CB -0.240 37.601 38.000 -0.266 0.000 1.057 24 I HN 0.126 nan 8.210 nan 0.000 0.413 25 L N -0.042 120.853 121.223 -0.547 0.000 2.156 25 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 25 L C 2.530 179.076 176.870 -0.539 0.000 1.095 25 L CA 0.811 55.185 54.840 -0.776 0.000 0.770 25 L CB -0.530 40.482 42.059 -1.746 0.000 0.914 25 L HN 0.196 nan 8.230 nan 0.000 0.439 26 E N 0.688 120.673 120.200 -0.359 0.000 2.106 26 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 26 E C 2.150 178.730 176.600 -0.033 0.000 0.984 26 E CA 1.332 57.730 56.400 -0.003 0.000 0.806 26 E CB -0.010 29.736 29.700 0.077 0.000 0.750 26 E HN 0.368 nan 8.360 nan 0.000 0.458 27 Q N -0.332 119.392 119.800 -0.128 0.000 2.167 27 Q HA -0.074 4.265 4.340 -0.001 0.000 0.202 27 Q C 2.283 178.244 176.000 -0.065 0.000 0.970 27 Q CA 1.093 56.824 55.803 -0.120 0.000 0.855 27 Q CB -0.077 28.511 28.738 -0.250 0.000 0.911 27 Q HN 0.355 nan 8.270 nan 0.000 0.438 28 L N 0.088 121.264 121.223 -0.078 0.000 2.044 28 L HA -0.166 4.173 4.340 -0.001 0.000 0.205 28 L C 1.958 178.891 176.870 0.105 0.000 1.075 28 L CA 0.975 55.828 54.840 0.023 0.000 0.747 28 L CB -0.088 41.978 42.059 0.013 0.000 0.903 28 L HN 0.237 nan 8.230 nan 0.000 0.435 29 L N -0.460 120.829 121.223 0.111 0.000 2.042 29 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 29 L C 2.538 179.506 176.870 0.163 0.000 1.076 29 L CA 1.347 56.292 54.840 0.175 0.000 0.749 29 L CB -0.583 41.595 42.059 0.198 0.000 0.893 29 L HN 0.351 nan 8.230 nan 0.000 0.432 30 L N -1.240 120.044 121.223 0.101 0.000 2.056 30 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 30 L C 2.710 179.614 176.870 0.057 0.000 1.078 30 L CA 0.968 55.850 54.840 0.070 0.000 0.749 30 L CB -0.458 41.624 42.059 0.039 0.000 0.901 30 L HN 0.177 nan 8.230 nan 0.000 0.433 31 S N -1.034 114.706 115.700 0.066 0.000 2.368 31 S HA -0.224 4.245 4.470 -0.001 0.000 0.224 31 S C 1.879 176.412 174.600 -0.111 0.000 1.029 31 S CA 1.153 59.350 58.200 -0.005 0.000 0.988 31 S CB -0.385 62.860 63.200 0.075 0.000 0.838 31 S HN 0.410 nan 8.310 nan 0.000 0.462 32 Y N 2.250 122.523 120.300 -0.046 0.000 2.165 32 Y HA -0.174 4.375 4.550 -0.001 0.000 0.286 32 Y C 2.392 178.276 175.900 -0.028 0.000 1.155 32 Y CA 2.053 60.138 58.100 -0.026 0.000 1.164 32 Y CB -0.368 38.117 38.460 0.042 0.000 0.978 32 Y HN 0.325 nan 8.280 nan 0.000 0.513 33 E N -0.535 119.657 120.200 -0.012 0.000 2.051 33 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 33 E C 2.403 178.918 176.600 -0.142 0.000 0.991 33 E CA 1.322 57.694 56.400 -0.047 0.000 0.799 33 E CB -0.685 29.053 29.700 0.064 0.000 0.748 33 E HN 0.593 nan 8.360 nan 0.000 0.449 34 G N 0.863 109.592 108.800 -0.117 0.000 2.408 34 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 34 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 34 G C 1.558 176.352 174.900 -0.176 0.000 1.150 34 G CA 0.510 45.543 45.100 -0.111 0.000 0.776 34 G HN 0.210 nan 8.290 nan 0.000 0.542 35 L N 1.352 122.401 121.223 -0.290 0.000 2.217 35 L HA 0.012 4.351 4.340 -0.001 0.000 0.211 35 L C 2.870 179.571 176.870 -0.282 0.000 1.107 35 L CA 1.308 55.976 54.840 -0.286 0.000 0.783 35 L CB -0.020 41.826 42.059 -0.355 0.000 0.919 35 L HN 0.399 nan 8.230 nan 0.000 0.442 36 S N -2.619 112.828 115.700 -0.422 0.000 2.535 36 S HA -0.067 4.402 4.470 -0.001 0.000 0.214 36 S C 1.388 175.868 174.600 -0.201 0.000 0.980 36 S CA 0.264 58.236 58.200 -0.380 0.000 0.907 36 S CB 0.053 62.837 63.200 -0.693 0.000 0.790 36 S HN 0.332 nan 8.310 nan 0.000 0.510 37 D N 2.738 123.043 120.400 -0.158 0.000 2.104 37 D HA -0.063 4.576 4.640 -0.001 0.000 0.194 37 D C 2.026 178.288 176.300 -0.063 0.000 0.994 37 D CA 1.721 55.670 54.000 -0.086 0.000 0.830 37 D CB -0.921 39.840 40.800 -0.064 0.000 0.959 37 D HN 0.465 nan 8.370 nan 0.000 0.452 38 G N -1.302 107.459 108.800 -0.064 0.000 2.559 38 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.216 38 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.216 38 G C 0.280 175.152 174.900 -0.047 0.000 1.126 38 G CA 0.877 45.950 45.100 -0.045 0.000 0.778 38 G HN 0.453 nan 8.290 nan 0.000 0.543 39 Q N -0.940 118.824 119.800 -0.060 0.000 2.527 39 Q HA 0.251 4.591 4.340 -0.001 0.000 0.280 39 Q C 0.020 175.984 176.000 -0.060 0.000 0.977 39 Q CA -0.451 55.317 55.803 -0.058 0.000 0.837 39 Q CB 0.944 29.642 28.738 -0.067 0.000 1.454 39 Q HN 0.411 nan 8.270 nan 0.000 0.387 40 V N -1.664 118.219 119.914 -0.051 0.000 3.608 40 V HA 0.182 4.301 4.120 -0.001 0.000 0.269 40 V C 0.719 176.772 176.094 -0.069 0.000 1.245 40 V CA 0.418 62.689 62.300 -0.048 0.000 1.138 40 V CB -0.164 31.642 31.823 -0.028 0.000 0.841 40 V HN 0.790 nan 8.190 nan 0.000 0.451 41 N N 2.479 121.124 118.700 -0.091 0.000 2.315 41 N HA -0.132 4.607 4.740 -0.001 0.000 0.270 41 N C 1.095 176.516 175.510 -0.149 0.000 1.329 41 N CA 0.773 53.735 53.050 -0.147 0.000 0.860 41 N CB 0.277 38.659 38.487 -0.175 0.000 1.095 41 N HN 0.875 nan 8.380 nan 0.000 0.487 42 W N 4.549 125.680 121.300 -0.282 0.000 2.467 42 W HA -0.036 4.624 4.660 -0.001 0.000 0.275 42 W C 0.771 177.158 176.519 -0.220 0.000 1.239 42 W CA 0.045 57.162 57.345 -0.379 0.000 1.266 42 W CB -0.701 28.276 29.460 -0.804 0.000 1.112 42 W HN 0.229 nan 8.180 nan 0.000 0.576 43 V N 2.141 121.650 119.914 -0.676 0.000 2.307 43 V HA -0.332 3.788 4.120 -0.001 0.000 0.245 43 V C 2.882 178.833 176.094 -0.239 0.000 1.045 43 V CA 2.268 64.208 62.300 -0.600 0.000 1.024 43 V CB -1.339 30.009 31.823 -0.791 0.000 0.651 43 V HN 0.494 nan 8.190 nan 0.000 0.449 44 C N 1.327 120.492 119.300 -0.225 0.000 2.413 44 C HA -0.177 4.282 4.460 -0.001 0.000 0.276 44 C C 2.704 177.647 174.990 -0.078 0.000 1.236 44 C CA 1.668 60.602 59.018 -0.141 0.000 1.735 44 C CB -1.433 26.223 27.740 -0.140 0.000 2.031 44 C HN 0.649 nan 8.230 nan 0.000 0.474 45 N N 0.942 119.608 118.700 -0.057 0.000 2.142 45 N HA -0.018 4.721 4.740 -0.001 0.000 0.186 45 N C 1.751 177.306 175.510 0.075 0.000 1.023 45 N CA 1.475 54.528 53.050 0.005 0.000 0.852 45 N CB -0.578 37.930 38.487 0.035 0.000 0.998 45 N HN 0.571 nan 8.380 nan 0.000 0.424 46 L N 0.296 121.516 121.223 -0.005 0.000 2.240 46 L HA 0.021 4.360 4.340 -0.001 0.000 0.211 46 L C 2.043 178.909 176.870 -0.006 0.000 1.106 46 L CA 0.506 55.214 54.840 -0.220 0.000 0.793 46 L CB -0.244 41.560 42.059 -0.426 0.000 0.927 46 L HN 0.076 nan 8.230 nan 0.000 0.446 47 S N 0.121 115.835 115.700 0.023 0.000 2.355 47 S HA -0.118 4.351 4.470 -0.001 0.000 0.222 47 S C 1.738 176.383 174.600 0.075 0.000 1.031 47 S CA 1.115 59.336 58.200 0.035 0.000 0.993 47 S CB -0.193 62.982 63.200 -0.041 0.000 0.859 47 S HN 0.442 nan 8.310 nan 0.000 0.453 48 N N 1.724 120.465 118.700 0.068 0.000 2.188 48 N HA 0.060 4.799 4.740 -0.001 0.000 0.184 48 N C 1.810 177.439 175.510 0.198 0.000 1.018 48 N CA 1.121 54.228 53.050 0.097 0.000 0.858 48 N CB -0.587 37.924 38.487 0.039 0.000 0.989 48 N HN 0.385 nan 8.380 nan 0.000 0.426 49 A N 0.918 123.901 122.820 0.270 0.000 1.883 49 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 49 A C 2.427 180.274 177.584 0.439 0.000 1.186 49 A CA 2.394 54.676 52.037 0.407 0.000 0.624 49 A CB -1.013 18.238 19.000 0.418 0.000 0.822 49 A HN 0.479 nan 8.150 nan 0.000 0.444 50 S N -0.702 115.289 115.700 0.485 0.000 2.383 50 S HA -0.178 4.291 4.470 -0.001 0.000 0.229 50 S C 2.127 176.893 174.600 0.277 0.000 1.030 50 S CA 1.865 60.286 58.200 0.368 0.000 1.002 50 S CB -0.817 62.543 63.200 0.268 0.000 0.829 50 S HN 0.575 nan 8.310 nan 0.000 0.467 51 S N 1.077 116.928 115.700 0.252 0.000 2.383 51 S HA 0.113 4.582 4.470 -0.001 0.000 0.227 51 S C 1.816 176.693 174.600 0.461 0.000 1.026 51 S CA 0.914 59.305 58.200 0.318 0.000 0.981 51 S CB -0.622 62.718 63.200 0.233 0.000 0.818 51 S HN 0.586 nan 8.310 nan 0.000 0.472 52 L N 0.786 122.225 121.223 0.360 0.000 2.017 52 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 52 L C 2.362 179.445 176.870 0.355 0.000 1.073 52 L CA 1.435 56.483 54.840 0.347 0.000 0.745 52 L CB -0.531 41.698 42.059 0.283 0.000 0.894 52 L HN 0.364 nan 8.230 nan 0.000 0.432 53 I N -1.322 119.448 120.570 0.334 0.000 2.226 53 I HA -0.343 3.826 4.170 -0.001 0.000 0.245 53 I C 2.440 178.773 176.117 0.361 0.000 1.100 53 I CA 1.389 62.888 61.300 0.332 0.000 1.374 53 I CB -0.494 37.655 38.000 0.249 0.000 1.057 53 I HN 0.527 nan 8.210 nan 0.000 0.413 54 W N 2.193 123.581 121.300 0.147 0.000 2.332 54 W HA -0.239 4.420 4.660 -0.002 0.000 0.321 54 W C 2.642 179.149 176.519 -0.019 0.000 1.219 54 W CA 1.836 59.196 57.345 0.025 0.000 1.277 54 W CB -0.734 28.645 29.460 -0.135 0.000 1.161 54 W HN 0.278 nan 8.180 nan 0.000 0.476 55 H N 0.196 119.500 119.070 0.391 0.000 2.389 55 H HA -0.086 4.469 4.556 -0.002 0.000 0.299 55 H C 2.381 177.787 175.328 0.131 0.000 1.081 55 H CA 1.854 58.048 56.048 0.244 0.000 1.345 55 H CB -0.825 29.076 29.762 0.232 0.000 1.393 55 H HN 0.209 nan 8.280 nan 0.000 0.520 56 A N 0.849 123.835 122.820 0.276 0.000 1.865 56 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 56 A C 2.098 179.604 177.584 -0.130 0.000 1.191 56 A CA 1.442 53.554 52.037 0.125 0.000 0.623 56 A CB -1.117 17.875 19.000 -0.012 0.000 0.826 56 A HN 0.349 nan 8.150 nan 0.000 0.444 57 Y N -0.085 120.206 120.300 -0.016 0.000 2.352 57 Y HA -0.125 4.424 4.550 -0.001 0.000 0.292 57 Y C 2.439 178.245 175.900 -0.156 0.000 1.136 57 Y CA 1.510 59.559 58.100 -0.085 0.000 1.227 57 Y CB 0.068 38.468 38.460 -0.101 0.000 0.991 57 Y HN 0.108 nan 8.280 nan 0.000 0.545 58 K N 0.007 120.325 120.400 -0.136 0.000 2.057 58 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 58 K C 2.299 178.862 176.600 -0.062 0.000 1.050 58 K CA 1.531 57.723 56.287 -0.158 0.000 0.935 58 K CB -0.755 31.637 32.500 -0.179 0.000 0.715 58 K HN 0.398 nan 8.250 nan 0.000 0.439 59 S N 0.377 116.062 115.700 -0.026 0.000 2.428 59 S HA -0.043 4.426 4.470 -0.001 0.000 0.230 59 S C 1.644 176.237 174.600 -0.011 0.000 1.014 59 S CA 0.405 58.605 58.200 0.000 0.000 0.957 59 S CB -0.080 63.153 63.200 0.055 0.000 0.784 59 S HN 0.040 nan 8.310 nan 0.000 0.499 60 L N 1.699 122.888 121.223 -0.057 0.000 2.610 60 L HA 0.417 4.756 4.340 -0.001 0.000 0.232 60 L C 1.661 178.503 176.870 -0.047 0.000 1.149 60 L CA 0.412 55.206 54.840 -0.077 0.000 0.872 60 L CB -1.617 40.339 42.059 -0.172 0.000 0.992 60 L HN 0.611 nan 8.230 nan 0.000 0.447 61 A N -1.397 121.398 122.820 -0.041 0.000 2.869 61 A HA -0.164 4.155 4.320 -0.001 0.000 0.280 61 A C 0.423 177.978 177.584 -0.047 0.000 1.458 61 A CA 0.582 52.596 52.037 -0.039 0.000 0.776 61 A CB -2.246 16.737 19.000 -0.028 0.000 1.028 61 A HN 0.037 nan 8.150 nan 0.000 0.547 62 V N 0.906 120.796 119.914 -0.041 0.000 2.407 62 V HA 0.337 4.456 4.120 -0.001 0.000 0.278 62 V C 0.683 176.714 176.094 -0.105 0.000 1.037 62 V CA 0.164 62.425 62.300 -0.065 0.000 0.900 62 V CB 1.656 33.499 31.823 0.033 0.000 0.983 62 V HN 0.495 nan 8.190 nan 0.000 0.459 63 D N 5.060 125.383 120.400 -0.127 0.000 2.671 63 D HA 0.153 4.792 4.640 -0.001 0.000 0.228 63 D C 0.404 176.617 176.300 -0.145 0.000 1.102 63 D CA -0.187 53.740 54.000 -0.122 0.000 1.044 63 D CB -0.257 40.489 40.800 -0.090 0.000 1.113 63 D HN 0.572 nan 8.370 nan 0.000 0.480 64 I N -1.113 119.331 120.570 -0.209 0.000 2.720 64 I HA 0.264 4.433 4.170 -0.001 0.000 0.287 64 I C 0.945 176.939 176.117 -0.205 0.000 1.090 64 I CA -0.434 60.743 61.300 -0.205 0.000 1.384 64 I CB 1.021 38.857 38.000 -0.273 0.000 1.420 64 I HN -0.017 nan 8.210 nan 0.000 0.575 65 N N 2.703 121.420 118.700 0.029 0.000 2.143 65 N HA 0.136 4.875 4.740 -0.001 0.000 0.222 65 N C -0.944 174.918 175.510 0.587 0.000 1.264 65 N CA -0.257 52.958 53.050 0.275 0.000 0.897 65 N CB 0.490 39.108 38.487 0.218 0.000 1.092 65 N HN 0.878 nan 8.380 nan 0.000 0.516 66 W N 0.613 122.057 121.300 0.241 0.000 3.707 66 W HA 0.629 5.288 4.660 -0.001 0.000 0.294 66 W C -1.995 174.660 176.519 0.225 0.000 1.248 66 W CA -0.331 57.204 57.345 0.317 0.000 1.217 66 W CB 1.593 31.127 29.460 0.123 0.000 1.306 66 W HN 0.125 nan 8.180 nan 0.000 0.532 67 A N 3.632 126.517 122.820 0.107 0.000 2.442 67 A HA 0.899 5.218 4.320 -0.001 0.000 0.284 67 A C -0.514 176.867 177.584 -0.339 0.000 1.058 67 A CA 0.144 52.190 52.037 0.015 0.000 0.738 67 A CB 0.901 19.995 19.000 0.157 0.000 1.242 67 A HN 1.410 nan 8.150 nan 0.000 0.421 68 G N 0.387 108.947 108.800 -0.400 0.000 2.494 68 G HA2 0.664 4.623 3.960 -0.001 0.000 0.308 68 G HA3 0.664 4.623 3.960 -0.001 0.000 0.308 68 G C -1.693 172.911 174.900 -0.492 0.000 1.263 68 G CA -0.474 44.340 45.100 -0.477 0.000 0.840 68 G HN 0.677 nan 8.290 nan 0.000 0.479 69 F N -1.076 118.992 119.950 0.197 0.000 2.613 69 F HA 0.792 5.318 4.527 -0.002 0.000 0.314 69 F C -0.979 174.884 175.800 0.105 0.000 1.075 69 F CA -0.833 57.301 58.000 0.224 0.000 0.945 69 F CB 2.267 41.376 39.000 0.182 0.000 1.310 69 F HN 0.399 nan 8.300 nan 0.000 0.467 70 Y N 0.352 120.853 120.300 0.336 0.000 2.536 70 Y HA 0.729 5.278 4.550 -0.001 0.000 0.347 70 Y C -0.509 175.451 175.900 0.099 0.000 1.000 70 Y CA -1.242 56.980 58.100 0.203 0.000 1.051 70 Y CB 2.325 40.840 38.460 0.093 0.000 1.259 70 Y HN 0.456 nan 8.280 nan 0.000 0.468 71 V N -1.605 118.405 119.914 0.159 0.000 2.925 71 V HA 0.624 4.743 4.120 -0.001 0.000 0.311 71 V C -0.407 175.695 176.094 0.014 0.000 1.104 71 V CA -1.002 61.255 62.300 -0.070 0.000 0.954 71 V CB 1.510 33.133 31.823 -0.333 0.000 1.022 71 V HN 0.733 nan 8.190 nan 0.000 0.427 72 T N 3.444 117.975 114.554 -0.039 0.000 2.853 72 T HA 0.150 4.500 4.350 -0.001 0.000 0.298 72 T C 0.117 174.847 174.700 0.051 0.000 0.978 72 T CA 0.432 62.585 62.100 0.087 0.000 1.152 72 T CB 0.395 69.324 68.868 0.103 0.000 0.914 72 T HN 0.954 nan 8.240 nan 0.000 0.539 73 Q N 2.352 122.204 119.800 0.088 0.000 2.286 73 Q HA 0.201 4.540 4.340 -0.001 0.000 0.290 73 Q C 1.266 177.295 176.000 0.047 0.000 1.049 73 Q CA -0.227 55.623 55.803 0.078 0.000 0.923 73 Q CB 0.449 29.230 28.738 0.073 0.000 1.183 73 Q HN 0.843 nan 8.270 nan 0.000 0.383 74 A N 3.381 126.242 122.820 0.068 0.000 1.858 74 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 74 A C 2.116 179.720 177.584 0.033 0.000 1.190 74 A CA 1.954 54.026 52.037 0.057 0.000 0.617 74 A CB -0.971 18.081 19.000 0.088 0.000 0.827 74 A HN 0.892 nan 8.150 nan 0.000 0.443 75 S N -1.247 114.476 115.700 0.038 0.000 2.419 75 S HA -0.133 4.336 4.470 -0.001 0.000 0.235 75 S C 0.636 175.234 174.600 -0.004 0.000 1.019 75 S CA 1.505 59.718 58.200 0.022 0.000 0.982 75 S CB -0.141 63.077 63.200 0.030 0.000 0.789 75 S HN 0.500 nan 8.310 nan 0.000 0.490 76 E N 0.630 120.820 120.200 -0.017 0.000 2.361 76 E HA 0.221 4.570 4.350 -0.001 0.000 0.270 76 E C -1.078 175.448 176.600 -0.124 0.000 0.911 76 E CA -0.311 56.050 56.400 -0.065 0.000 0.818 76 E CB 1.479 31.144 29.700 -0.059 0.000 1.332 76 E HN 0.159 nan 8.360 nan 0.000 0.402 77 E N 1.907 122.010 120.200 -0.162 0.000 2.357 77 E HA 0.069 4.418 4.350 -0.001 0.000 0.194 77 E C 0.119 176.339 176.600 -0.634 0.000 1.177 77 E CA 0.143 56.398 56.400 -0.242 0.000 0.998 77 E CB -0.135 29.478 29.700 -0.145 0.000 1.106 77 E HN 0.250 nan 8.360 nan 0.000 0.470 78 N N -0.118 118.130 118.700 -0.754 0.000 2.240 78 N HA 0.070 4.810 4.740 -0.001 0.000 0.240 78 N C -0.799 174.242 175.510 -0.783 0.000 1.277 78 N CA 0.128 52.409 53.050 -1.281 0.000 0.873 78 N CB 1.223 39.363 38.487 -0.579 0.000 1.222 78 N HN -0.094 nan 8.380 nan 0.000 0.507 79 T N 0.570 114.922 114.554 -0.336 0.000 2.912 79 T HA 0.523 4.873 4.350 -0.001 0.000 0.299 79 T C -0.412 174.469 174.700 0.301 0.000 1.052 79 T CA -0.383 61.778 62.100 0.102 0.000 0.996 79 T CB 2.217 71.102 68.868 0.029 0.000 1.070 79 T HN -0.092 nan 8.240 nan 0.000 0.465 80 L N 3.330 124.739 121.223 0.310 0.000 2.307 80 L HA 0.644 4.983 4.340 -0.001 0.000 0.284 80 L C -0.571 176.478 176.870 0.298 0.000 1.023 80 L CA -0.890 54.116 54.840 0.276 0.000 0.810 80 L CB 1.300 43.453 42.059 0.158 0.000 1.231 80 L HN 0.482 nan 8.230 nan 0.000 0.423 81 I N 3.515 124.269 120.570 0.306 0.000 2.441 81 I HA 0.280 4.449 4.170 -0.001 0.000 0.295 81 I C -0.015 176.262 176.117 0.267 0.000 0.994 81 I CA -0.810 60.660 61.300 0.282 0.000 1.144 81 I CB 2.175 40.301 38.000 0.210 0.000 1.314 81 I HN 0.441 nan 8.210 nan 0.000 0.445 82 L N 4.909 126.227 121.223 0.158 0.000 2.601 82 L HA 0.135 4.474 4.340 -0.001 0.000 0.277 82 L C 0.610 177.511 176.870 0.052 0.000 1.219 82 L CA 0.549 55.269 54.840 -0.199 0.000 0.915 82 L CB 0.267 42.315 42.059 -0.017 0.000 1.160 82 L HN 0.865 nan 8.230 nan 0.000 0.494 83 G N 5.040 113.880 108.800 0.066 0.000 3.075 83 G HA2 0.549 4.508 3.960 -0.001 0.000 0.253 83 G HA3 0.549 4.508 3.960 -0.001 0.000 0.253 83 G C -2.830 172.279 174.900 0.348 0.000 1.353 83 G CA -1.075 44.220 45.100 0.325 0.000 1.051 83 G HN 0.448 nan 8.290 nan 0.000 0.553 84 P HA 0.349 nan 4.420 nan 0.000 0.266 84 P C -0.948 176.488 177.300 0.228 0.000 1.195 84 P CA 0.338 63.547 63.100 0.182 0.000 0.768 84 P CB 0.315 32.098 31.700 0.139 0.000 0.838 85 F N -0.632 119.241 119.950 -0.127 0.000 2.713 85 F HA 0.546 5.072 4.527 -0.001 0.000 0.311 85 F C -1.530 174.007 175.800 -0.438 0.000 1.141 85 F CA -1.181 56.546 58.000 -0.456 0.000 0.939 85 F CB 1.099 39.455 39.000 -1.074 0.000 1.325 85 F HN 0.037 nan 8.300 nan 0.000 0.453 86 Q N 1.657 121.264 119.800 -0.321 0.000 2.316 86 Q HA 0.731 5.070 4.340 -0.001 0.000 0.264 86 Q C 0.132 175.970 176.000 -0.271 0.000 0.987 86 Q CA -0.083 55.474 55.803 -0.410 0.000 0.852 86 Q CB 1.551 30.029 28.738 -0.435 0.000 1.287 86 Q HN 1.321 nan 8.270 nan 0.000 0.448 87 G N 1.794 110.443 108.800 -0.252 0.000 2.293 87 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.282 87 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.282 87 G C -1.281 173.847 174.900 0.380 0.000 1.299 87 G CA -1.001 44.176 45.100 0.128 0.000 1.018 87 G HN 0.371 nan 8.290 nan 0.000 0.478 88 K N -0.379 120.313 120.400 0.488 0.000 2.098 88 K HA 0.610 4.929 4.320 -0.001 0.000 0.257 88 K C 0.611 177.457 176.600 0.409 0.000 0.999 88 K CA -0.649 55.866 56.287 0.380 0.000 0.924 88 K CB 1.773 34.421 32.500 0.247 0.000 1.028 88 K HN 0.423 nan 8.250 nan 0.000 0.466 89 V N 1.718 121.818 119.914 0.310 0.000 2.872 89 V HA -0.040 4.079 4.120 -0.001 0.000 0.302 89 V C 0.297 176.408 176.094 0.028 0.000 1.166 89 V CA 0.743 63.183 62.300 0.233 0.000 1.298 89 V CB 0.347 32.275 31.823 0.174 0.000 0.894 89 V HN 0.934 nan 8.190 nan 0.000 0.509 90 A N 4.522 127.294 122.820 -0.081 0.000 2.532 90 A HA 0.649 4.968 4.320 -0.001 0.000 0.290 90 A C -0.322 177.220 177.584 -0.070 0.000 1.143 90 A CA -0.606 51.310 52.037 -0.202 0.000 0.728 90 A CB 1.055 19.780 19.000 -0.458 0.000 1.317 90 A HN 0.863 nan 8.150 nan 0.000 0.414 91 c N 0.357 118.914 118.600 -0.073 0.000 2.611 91 c HA 0.224 4.793 4.570 -0.001 0.000 0.416 91 c C 1.677 175.855 174.090 0.147 0.000 1.366 91 c CA 0.111 56.447 56.329 0.012 0.000 1.761 91 c CB -0.630 41.848 42.510 -0.053 0.000 2.619 91 c HN 0.973 nan 8.230 nan 0.000 0.606 92 Q N 1.056 120.933 119.800 0.128 0.000 2.269 92 Q HA 0.139 4.479 4.340 -0.001 0.000 0.201 92 Q C 0.550 176.682 176.000 0.221 0.000 0.946 92 Q CA 0.866 56.768 55.803 0.165 0.000 0.877 92 Q CB 0.116 28.922 28.738 0.114 0.000 0.963 92 Q HN 0.864 nan 8.270 nan 0.000 0.472 93 M N -0.005 119.702 119.600 0.178 0.000 2.421 93 M HA 0.481 4.960 4.480 -0.001 0.000 0.287 93 M C -2.002 174.337 176.300 0.065 0.000 1.183 93 M CA -0.513 54.883 55.300 0.160 0.000 0.916 93 M CB 1.854 34.519 32.600 0.108 0.000 1.701 93 M HN -0.038 nan 8.290 nan 0.000 0.470 94 I N 2.792 123.378 120.570 0.026 0.000 2.582 94 I HA 0.356 4.526 4.170 -0.001 0.000 0.292 94 I C -0.971 175.163 176.117 0.029 0.000 1.066 94 I CA -0.818 60.438 61.300 -0.073 0.000 1.053 94 I CB 2.350 40.175 38.000 -0.292 0.000 1.241 94 I HN 0.605 nan 8.210 nan 0.000 0.421 95 Q N 3.847 123.670 119.800 0.038 0.000 2.261 95 Q HA 0.428 4.767 4.340 -0.001 0.000 0.252 95 Q C -0.877 175.236 176.000 0.189 0.000 0.915 95 Q CA -0.310 55.562 55.803 0.114 0.000 0.915 95 Q CB 0.746 29.518 28.738 0.057 0.000 1.204 95 Q HN 0.266 nan 8.270 nan 0.000 0.421 96 F N 1.371 121.295 119.950 -0.042 0.000 2.595 96 F HA 0.204 4.731 4.527 -0.001 0.000 0.359 96 F C 1.853 177.635 175.800 -0.031 0.000 1.147 96 F CA 1.595 59.570 58.000 -0.041 0.000 1.341 96 F CB 0.212 39.193 39.000 -0.031 0.000 1.104 96 F HN 0.771 nan 8.300 nan 0.000 0.603 97 G N 1.117 109.988 108.800 0.119 0.000 2.212 97 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.266 97 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.266 97 G C 0.137 175.067 174.900 0.049 0.000 0.978 97 G CA -0.008 45.136 45.100 0.073 0.000 0.632 97 G HN 0.424 nan 8.290 nan 0.000 0.537 98 K N 0.783 121.200 120.400 0.029 0.000 2.323 98 K HA 0.650 4.970 4.320 -0.001 0.000 0.259 98 K C 0.750 177.338 176.600 -0.021 0.000 0.947 98 K CA 0.273 56.570 56.287 0.016 0.000 0.819 98 K CB 1.174 33.676 32.500 0.003 0.000 1.109 98 K HN 1.587 nan 8.250 nan 0.000 0.429 99 G N 0.615 109.440 108.800 0.040 0.000 2.855 99 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.352 99 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.352 99 G C 0.766 175.587 174.900 -0.132 0.000 1.415 99 G CA -0.404 44.687 45.100 -0.015 0.000 0.871 99 G HN 0.201 nan 8.290 nan 0.000 0.543 100 V N -0.086 119.572 119.914 -0.426 0.000 2.255 100 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 100 V C 3.190 179.092 176.094 -0.321 0.000 1.051 100 V CA 2.924 64.884 62.300 -0.567 0.000 1.018 100 V CB -1.174 30.250 31.823 -0.666 0.000 0.641 100 V HN 0.939 nan 8.190 nan 0.000 0.445 101 C N 0.851 119.954 119.300 -0.329 0.000 2.432 101 C HA -0.072 4.388 4.460 -0.001 0.000 0.277 101 C C 2.965 177.764 174.990 -0.319 0.000 1.249 101 C CA 0.966 59.781 59.018 -0.339 0.000 1.725 101 C CB -1.691 25.751 27.740 -0.497 0.000 2.028 101 C HN 0.706 nan 8.230 nan 0.000 0.477 102 G N -0.441 108.194 108.800 -0.274 0.000 2.443 102 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.219 102 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.219 102 G C 1.647 176.432 174.900 -0.192 0.000 1.131 102 G CA 1.591 46.553 45.100 -0.230 0.000 0.775 102 G HN 0.538 nan 8.290 nan 0.000 0.547 103 T N 1.230 115.715 114.554 -0.114 0.000 2.978 103 T HA 0.208 4.557 4.350 -0.001 0.000 0.262 103 T C 2.769 177.410 174.700 -0.100 0.000 1.063 103 T CA 0.931 63.004 62.100 -0.045 0.000 1.140 103 T CB -0.097 68.825 68.868 0.090 0.000 0.886 103 T HN 0.331 nan 8.240 nan 0.000 0.470 104 A N 1.430 124.157 122.820 -0.154 0.000 1.972 104 A HA 0.216 4.535 4.320 -0.001 0.000 0.219 104 A C 2.543 179.994 177.584 -0.222 0.000 1.169 104 A CA 1.647 53.588 52.037 -0.160 0.000 0.635 104 A CB -0.845 18.049 19.000 -0.176 0.000 0.810 104 A HN 0.495 nan 8.150 nan 0.000 0.446 105 A N 0.210 122.805 122.820 -0.376 0.000 1.874 105 A HA -0.009 4.311 4.320 -0.001 0.000 0.214 105 A C 2.519 179.818 177.584 -0.476 0.000 1.189 105 A CA 2.028 53.679 52.037 -0.642 0.000 0.615 105 A CB -0.900 17.282 19.000 -1.363 0.000 0.830 105 A HN 0.877 nan 8.150 nan 0.000 0.443 106 S N -0.037 115.493 115.700 -0.283 0.000 2.368 106 S HA -0.161 4.309 4.470 -0.001 0.000 0.224 106 S C 1.942 176.553 174.600 0.019 0.000 1.029 106 S CA 1.948 60.171 58.200 0.039 0.000 0.988 106 S CB -1.320 61.938 63.200 0.098 0.000 0.838 106 S HN 0.781 nan 8.310 nan 0.000 0.462 107 T N -0.917 113.622 114.554 -0.026 0.000 3.088 107 T HA 0.217 4.567 4.350 -0.001 0.000 0.259 107 T C 0.635 175.323 174.700 -0.020 0.000 1.122 107 T CA 0.433 62.527 62.100 -0.011 0.000 1.095 107 T CB -0.758 68.105 68.868 -0.009 0.000 0.930 107 T HN 0.517 nan 8.240 nan 0.000 0.508 108 K N 0.740 121.111 120.400 -0.048 0.000 3.088 108 K HA -0.125 4.194 4.320 -0.001 0.000 0.273 108 K C -0.713 175.863 176.600 -0.039 0.000 1.111 108 K CA 0.795 57.053 56.287 -0.048 0.000 0.803 108 K CB -1.057 31.430 32.500 -0.021 0.000 1.226 108 K HN 0.505 nan 8.250 nan 0.000 0.485 109 E N 0.352 120.527 120.200 -0.042 0.000 2.266 109 E HA 0.216 4.566 4.350 -0.001 0.000 0.268 109 E C -0.284 176.291 176.600 -0.041 0.000 0.879 109 E CA -0.593 55.791 56.400 -0.027 0.000 0.762 109 E CB 1.731 31.427 29.700 -0.007 0.000 1.199 109 E HN -0.019 nan 8.360 nan 0.000 0.422 110 T N 3.196 117.727 114.554 -0.039 0.000 2.934 110 T HA 0.045 4.394 4.350 -0.001 0.000 0.306 110 T C 0.037 174.703 174.700 -0.056 0.000 1.042 110 T CA 0.046 62.108 62.100 -0.064 0.000 1.145 110 T CB 0.242 69.071 68.868 -0.065 0.000 0.982 110 T HN 0.078 nan 8.240 nan 0.000 0.544 111 Q N 2.864 122.612 119.800 -0.087 0.000 2.325 111 Q HA 0.458 4.797 4.340 -0.001 0.000 0.262 111 Q C -0.440 175.499 176.000 -0.102 0.000 0.968 111 Q CA -0.303 55.465 55.803 -0.058 0.000 0.877 111 Q CB 1.968 30.663 28.738 -0.071 0.000 1.253 111 Q HN 0.621 nan 8.270 nan 0.000 0.448 112 I N 2.647 123.182 120.570 -0.058 0.000 2.390 112 I HA 0.301 4.470 4.170 -0.001 0.000 0.283 112 I C -0.452 175.678 176.117 0.023 0.000 1.016 112 I CA -0.886 60.376 61.300 -0.064 0.000 1.151 112 I CB 1.543 39.473 38.000 -0.116 0.000 1.293 112 I HN 0.119 nan 8.210 nan 0.000 0.458 113 V N 8.904 128.832 119.914 0.023 0.000 2.328 113 V HA 0.255 4.374 4.120 -0.001 0.000 0.278 113 V C -1.319 174.832 176.094 0.096 0.000 1.021 113 V CA -1.061 61.276 62.300 0.062 0.000 0.838 113 V CB 1.473 33.283 31.823 -0.023 0.000 0.999 113 V HN 0.578 nan 8.190 nan 0.000 0.447 114 P HA 0.028 nan 4.420 nan 0.000 0.227 114 P C 0.102 177.504 177.300 0.170 0.000 1.161 114 P CA 0.900 64.070 63.100 0.116 0.000 0.788 114 P CB 0.734 32.484 31.700 0.083 0.000 0.822 115 D N -0.524 119.959 120.400 0.139 0.000 2.319 115 D HA 0.062 4.701 4.640 -0.001 0.000 0.237 115 D C 0.851 177.199 176.300 0.079 0.000 1.353 115 D CA -0.545 53.577 54.000 0.204 0.000 0.992 115 D CB 1.322 42.167 40.800 0.075 0.000 1.368 115 D HN -0.373 nan 8.370 nan 0.000 0.564 116 V N 3.680 123.573 119.914 -0.035 0.000 2.469 116 V HA -0.195 3.925 4.120 -0.001 0.000 0.251 116 V C 1.735 177.682 176.094 -0.244 0.000 1.064 116 V CA 1.499 63.602 62.300 -0.327 0.000 1.066 116 V CB -0.254 31.220 31.823 -0.581 0.000 0.667 116 V HN 0.548 nan 8.190 nan 0.000 0.461 117 N N -0.201 118.480 118.700 -0.032 0.000 2.515 117 N HA -0.036 4.703 4.740 -0.001 0.000 0.185 117 N C 1.298 176.847 175.510 0.066 0.000 1.109 117 N CA 0.517 53.605 53.050 0.063 0.000 0.903 117 N CB 0.017 38.567 38.487 0.105 0.000 0.969 117 N HN 0.391 nan 8.380 nan 0.000 0.450 118 K N -0.176 120.256 120.400 0.054 0.000 2.374 118 K HA 0.067 4.387 4.320 -0.001 0.000 0.196 118 K C -0.229 176.392 176.600 0.036 0.000 1.023 118 K CA -0.296 56.008 56.287 0.028 0.000 1.103 118 K CB -0.248 32.253 32.500 0.002 0.000 0.848 118 K HN 0.216 nan 8.250 nan 0.000 0.528 119 Y N 4.506 124.781 120.300 -0.042 0.000 2.535 119 Y HA 0.157 4.707 4.550 -0.001 0.000 0.349 119 Y C -2.112 173.793 175.900 0.010 0.000 0.992 119 Y CA -2.708 55.373 58.100 -0.033 0.000 1.248 119 Y CB 0.579 38.992 38.460 -0.078 0.000 1.124 119 Y HN -0.045 nan 8.280 nan 0.000 0.520 120 P HA 0.061 nan 4.420 nan 0.000 0.261 120 P C 0.654 178.008 177.300 0.090 0.000 1.183 120 P CA 1.419 64.495 63.100 -0.039 0.000 0.761 120 P CB 0.704 32.333 31.700 -0.118 0.000 0.785 121 G N 1.630 110.510 108.800 0.133 0.000 2.143 121 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.249 121 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.249 121 G C 0.279 175.298 174.900 0.198 0.000 0.981 121 G CA 0.254 45.437 45.100 0.138 0.000 0.665 121 G HN 0.892 nan 8.290 nan 0.000 0.528 122 H N 0.348 119.513 119.070 0.159 0.000 3.064 122 H HA 0.375 4.930 4.556 -0.001 0.000 0.329 122 H C 0.541 175.846 175.328 -0.038 0.000 1.020 122 H CA 0.354 56.427 56.048 0.041 0.000 1.402 122 H CB 0.176 29.967 29.762 0.049 0.000 1.379 122 H HN 0.297 nan 8.280 nan 0.000 0.594 123 I N 4.900 125.175 120.570 -0.493 0.000 2.405 123 I HA 0.310 4.479 4.170 -0.001 0.000 0.280 123 I C -0.145 175.533 176.117 -0.732 0.000 1.027 123 I CA -0.782 60.234 61.300 -0.473 0.000 1.161 123 I CB 1.021 38.853 38.000 -0.281 0.000 1.300 123 I HN 0.700 nan 8.210 nan 0.000 0.463 124 A N 4.920 127.283 122.820 -0.762 0.000 2.354 124 A HA 0.274 4.593 4.320 -0.001 0.000 0.281 124 A C 0.772 178.177 177.584 -0.299 0.000 1.174 124 A CA -0.398 51.318 52.037 -0.535 0.000 0.828 124 A CB 0.285 19.099 19.000 -0.310 0.000 1.099 124 A HN 0.940 nan 8.150 nan 0.000 0.516 125 c N 1.131 119.558 118.600 -0.288 0.000 2.527 125 c HA 0.157 4.726 4.570 -0.001 0.000 0.280 125 c C 0.781 174.764 174.090 -0.178 0.000 1.353 125 c CA 0.313 56.490 56.329 -0.253 0.000 1.749 125 c CB -0.525 41.755 42.510 -0.383 0.000 2.088 125 c HN 0.832 nan 8.230 nan 0.000 0.508 126 D N 0.150 120.452 120.400 -0.162 0.000 2.425 126 D HA 0.317 4.956 4.640 -0.001 0.000 0.240 126 D C 0.964 177.240 176.300 -0.040 0.000 1.080 126 D CA -0.011 53.945 54.000 -0.072 0.000 0.836 126 D CB 1.542 42.317 40.800 -0.041 0.000 1.125 126 D HN 0.217 nan 8.370 nan 0.000 0.525 127 G N 2.899 111.685 108.800 -0.023 0.000 2.535 127 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.218 127 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.218 127 G C 1.043 175.946 174.900 0.005 0.000 1.122 127 G CA 0.442 45.539 45.100 -0.005 0.000 0.769 127 G HN 0.515 nan 8.290 nan 0.000 0.549 128 E N -0.302 119.898 120.200 0.000 0.000 2.479 128 E HA 0.093 4.442 4.350 -0.001 0.000 0.193 128 E C 0.470 177.049 176.600 -0.035 0.000 1.049 128 E CA -0.168 56.224 56.400 -0.014 0.000 0.870 128 E CB 0.382 30.079 29.700 -0.004 0.000 0.944 128 E HN 0.132 nan 8.360 nan 0.000 0.492 129 T N 0.758 115.304 114.554 -0.014 0.000 2.888 129 T HA 0.078 4.428 4.350 -0.001 0.000 0.301 129 T C 0.861 175.516 174.700 -0.075 0.000 1.001 129 T CA 0.422 62.507 62.100 -0.025 0.000 1.147 129 T CB 1.002 69.873 68.868 0.005 0.000 0.931 129 T HN 0.041 nan 8.240 nan 0.000 0.541 130 K N 1.040 121.349 120.400 -0.152 0.000 2.387 130 K HA 0.159 4.479 4.320 -0.001 0.000 0.197 130 K C 0.733 177.259 176.600 -0.124 0.000 1.127 130 K CA 0.028 56.158 56.287 -0.263 0.000 0.950 130 K CB 0.636 32.718 32.500 -0.696 0.000 1.017 130 K HN 0.671 nan 8.250 nan 0.000 0.519 131 S N -0.094 115.568 115.700 -0.063 0.000 2.627 131 S HA 0.545 5.014 4.470 -0.001 0.000 0.283 131 S C -1.177 173.509 174.600 0.143 0.000 1.127 131 S CA -0.845 57.383 58.200 0.047 0.000 0.863 131 S CB 2.796 66.034 63.200 0.064 0.000 1.121 131 S HN 0.119 nan 8.310 nan 0.000 0.479 132 E N -0.010 120.286 120.200 0.161 0.000 2.390 132 E HA 0.621 4.970 4.350 -0.001 0.000 0.280 132 E C -2.082 174.388 176.600 -0.217 0.000 0.992 132 E CA -0.769 55.632 56.400 0.002 0.000 0.790 132 E CB 2.152 31.771 29.700 -0.136 0.000 1.248 132 E HN 0.763 nan 8.360 nan 0.000 0.447 133 I N 3.293 123.506 120.570 -0.595 0.000 2.569 133 I HA 0.498 4.667 4.170 -0.001 0.000 0.290 133 I C -1.816 174.038 176.117 -0.439 0.000 1.088 133 I CA -0.766 60.181 61.300 -0.588 0.000 1.047 133 I CB 1.651 39.089 38.000 -0.937 0.000 1.237 133 I HN 0.318 nan 8.210 nan 0.000 0.421 134 V N 7.518 127.253 119.914 -0.298 0.000 2.525 134 V HA 0.452 4.571 4.120 -0.001 0.000 0.299 134 V C -0.578 175.408 176.094 -0.180 0.000 1.034 134 V CA -0.645 61.517 62.300 -0.231 0.000 0.863 134 V CB 1.797 33.489 31.823 -0.219 0.000 0.999 134 V HN 0.446 nan 8.190 nan 0.000 0.423 135 V N 7.238 127.061 119.914 -0.150 0.000 2.409 135 V HA 0.456 4.575 4.120 -0.001 0.000 0.291 135 V C -2.215 173.833 176.094 -0.078 0.000 1.020 135 V CA -1.827 60.411 62.300 -0.103 0.000 0.848 135 V CB 2.197 33.972 31.823 -0.081 0.000 0.990 135 V HN 0.718 nan 8.190 nan 0.000 0.430 136 P HA 0.363 nan 4.420 nan 0.000 0.279 136 P C -0.666 176.600 177.300 -0.058 0.000 1.239 136 P CA -0.198 62.849 63.100 -0.087 0.000 0.789 136 P CB 1.371 33.005 31.700 -0.110 0.000 0.933 137 I N 4.018 124.548 120.570 -0.067 0.000 2.315 137 I HA 0.264 4.434 4.170 -0.001 0.000 0.291 137 I C 0.510 176.573 176.117 -0.091 0.000 1.006 137 I CA -0.629 60.633 61.300 -0.063 0.000 1.265 137 I CB 0.652 38.600 38.000 -0.087 0.000 1.387 137 I HN 0.095 nan 8.210 nan 0.000 0.475 138 I N 5.200 125.740 120.570 -0.050 0.000 2.412 138 I HA 0.283 4.453 4.170 -0.001 0.000 0.296 138 I C 0.634 176.739 176.117 -0.020 0.000 0.987 138 I CA -0.378 60.899 61.300 -0.039 0.000 1.180 138 I CB 1.733 39.722 38.000 -0.019 0.000 1.340 138 I HN 0.575 nan 8.210 nan 0.000 0.455 139 S N 4.582 120.271 115.700 -0.018 0.000 2.624 139 S HA 0.251 4.720 4.470 -0.001 0.000 0.263 139 S C 0.951 175.563 174.600 0.021 0.000 1.287 139 S CA -0.543 57.663 58.200 0.011 0.000 0.990 139 S CB 0.888 64.094 63.200 0.011 0.000 0.950 139 S HN 0.554 nan 8.310 nan 0.000 0.561 140 N N 1.723 120.443 118.700 0.034 0.000 2.149 140 N HA -0.118 4.621 4.740 -0.001 0.000 0.188 140 N C 0.819 176.342 175.510 0.022 0.000 1.019 140 N CA 1.672 54.739 53.050 0.030 0.000 0.857 140 N CB -0.814 37.694 38.487 0.035 0.000 0.997 140 N HN 0.731 nan 8.380 nan 0.000 0.426 141 D N -0.539 119.875 120.400 0.023 0.000 2.378 141 D HA 0.069 4.708 4.640 -0.001 0.000 0.222 141 D C 1.334 177.643 176.300 0.015 0.000 0.980 141 D CA 0.905 54.916 54.000 0.018 0.000 0.907 141 D CB -0.497 40.315 40.800 0.020 0.000 0.899 141 D HN 0.344 nan 8.370 nan 0.000 0.527 142 G N -0.011 108.797 108.800 0.012 0.000 2.143 142 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.249 142 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.249 142 G C 0.197 175.104 174.900 0.010 0.000 0.981 142 G CA 0.106 45.212 45.100 0.009 0.000 0.665 142 G HN 0.382 nan 8.290 nan 0.000 0.528 143 K N 0.103 120.509 120.400 0.010 0.000 2.106 143 K HA 0.554 4.873 4.320 -0.001 0.000 0.246 143 K C 0.057 176.660 176.600 0.004 0.000 0.987 143 K CA -0.505 55.794 56.287 0.020 0.000 0.904 143 K CB 0.964 33.477 32.500 0.022 0.000 1.071 143 K HN 0.042 nan 8.250 nan 0.000 0.453 144 T N 2.411 116.986 114.554 0.036 0.000 2.752 144 T HA 0.118 4.467 4.350 -0.001 0.000 0.295 144 T C 1.342 176.009 174.700 -0.056 0.000 0.923 144 T CA -0.061 62.030 62.100 -0.015 0.000 1.112 144 T CB 0.115 68.974 68.868 -0.014 0.000 0.884 144 T HN 0.376 nan 8.240 nan 0.000 0.525 145 L N 2.470 123.576 121.223 -0.197 0.000 2.307 145 L HA 0.346 4.685 4.340 -0.001 0.000 0.211 145 L C 1.465 178.042 176.870 -0.487 0.000 1.099 145 L CA 0.182 54.769 54.840 -0.422 0.000 0.816 145 L CB -0.141 41.502 42.059 -0.692 0.000 0.952 145 L HN 0.830 nan 8.230 nan 0.000 0.455 146 G N -0.640 107.971 108.800 -0.315 0.000 2.323 146 G HA2 0.390 4.349 3.960 -0.001 0.000 0.291 146 G HA3 0.390 4.349 3.960 -0.001 0.000 0.291 146 G C -1.772 173.076 174.900 -0.086 0.000 1.278 146 G CA 0.044 45.034 45.100 -0.183 0.000 0.860 146 G HN -0.115 nan 8.290 nan 0.000 0.504 147 V N -2.253 117.686 119.914 0.042 0.000 3.078 147 V HA 0.861 4.980 4.120 -0.001 0.000 0.311 147 V C -0.442 175.725 176.094 0.123 0.000 1.138 147 V CA -1.254 61.066 62.300 0.033 0.000 1.007 147 V CB 1.837 33.630 31.823 -0.050 0.000 1.045 147 V HN 0.867 nan 8.190 nan 0.000 0.432 148 I N 2.330 122.897 120.570 -0.004 0.000 2.336 148 I HA 0.566 4.735 4.170 -0.001 0.000 0.292 148 I C -1.037 174.970 176.117 -0.182 0.000 0.991 148 I CA 0.061 61.229 61.300 -0.220 0.000 1.227 148 I CB 1.543 39.444 38.000 -0.166 0.000 1.366 148 I HN 0.744 nan 8.210 nan 0.000 0.466 149 D N 7.742 128.052 120.400 -0.149 0.000 2.593 149 D HA 0.549 5.188 4.640 -0.001 0.000 0.251 149 D C -0.973 175.352 176.300 0.042 0.000 1.140 149 D CA -0.257 53.733 54.000 -0.016 0.000 0.855 149 D CB 1.418 42.335 40.800 0.194 0.000 1.267 149 D HN 0.299 nan 8.370 nan 0.000 0.532 150 I N 2.444 122.919 120.570 -0.158 0.000 2.465 150 I HA 0.345 4.515 4.170 -0.001 0.000 0.291 150 I C -0.558 175.514 176.117 -0.075 0.000 1.014 150 I CA -0.942 60.275 61.300 -0.138 0.000 1.093 150 I CB 1.969 39.681 38.000 -0.480 0.000 1.267 150 I HN 0.148 nan 8.210 nan 0.000 0.431 151 D N 4.247 124.744 120.400 0.162 0.000 2.198 151 D HA 0.471 5.110 4.640 -0.001 0.000 0.247 151 D C -1.087 175.336 176.300 0.206 0.000 1.010 151 D CA -0.141 53.953 54.000 0.157 0.000 0.880 151 D CB 2.263 43.136 40.800 0.121 0.000 1.209 151 D HN 0.441 nan 8.370 nan 0.000 0.451 152 C N 2.368 121.764 119.300 0.161 0.000 2.634 152 C HA 0.416 4.876 4.460 -0.001 0.000 0.313 152 C C 1.368 176.317 174.990 -0.067 0.000 1.198 152 C CA -0.602 58.415 59.018 -0.003 0.000 1.605 152 C CB 0.038 27.653 27.740 -0.208 0.000 2.196 152 C HN 0.718 nan 8.230 nan 0.000 0.486 153 L N 2.212 123.379 121.223 -0.094 0.000 2.395 153 L HA 0.148 4.488 4.340 -0.001 0.000 0.218 153 L C 0.471 177.225 176.870 -0.193 0.000 1.130 153 L CA 1.032 55.805 54.840 -0.113 0.000 0.826 153 L CB -0.355 41.660 42.059 -0.073 0.000 0.941 153 L HN 0.700 nan 8.230 nan 0.000 0.451 154 D N -1.829 118.447 120.400 -0.206 0.000 2.299 154 D HA 0.272 4.911 4.640 -0.001 0.000 0.243 154 D C -0.539 175.608 176.300 -0.255 0.000 0.982 154 D CA -0.462 53.395 54.000 -0.238 0.000 0.924 154 D CB 1.163 41.879 40.800 -0.140 0.000 1.238 154 D HN -0.177 nan 8.370 nan 0.000 0.484 155 Y N 0.455 120.719 120.300 -0.060 0.000 2.330 155 Y HA 0.031 4.580 4.550 -0.001 0.000 0.341 155 Y C 1.169 177.023 175.900 -0.076 0.000 1.278 155 Y CA 0.104 58.172 58.100 -0.054 0.000 1.453 155 Y CB 0.327 38.766 38.460 -0.035 0.000 1.342 155 Y HN 0.420 nan 8.280 nan 0.000 0.590 156 E N -0.461 119.809 120.200 0.116 0.000 2.360 156 E HA -0.245 4.105 4.350 -0.001 0.000 0.238 156 E C 0.993 177.535 176.600 -0.097 0.000 1.186 156 E CA 0.335 56.754 56.400 0.032 0.000 0.719 156 E CB -1.402 28.326 29.700 0.046 0.000 1.236 156 E HN 0.967 nan 8.360 nan 0.000 0.386 157 G N -0.739 107.903 108.800 -0.263 0.000 2.712 157 G HA2 0.184 4.143 3.960 -0.001 0.000 0.212 157 G HA3 0.184 4.143 3.960 -0.001 0.000 0.212 157 G C 0.180 174.567 174.900 -0.856 0.000 1.142 157 G CA 0.093 44.819 45.100 -0.624 0.000 0.789 157 G HN 0.193 nan 8.290 nan 0.000 0.535 158 F N 0.212 120.154 119.950 -0.014 0.000 2.593 158 F HA 0.566 5.092 4.527 -0.001 0.000 0.320 158 F C -0.279 175.519 175.800 -0.004 0.000 1.060 158 F CA -1.230 56.762 58.000 -0.014 0.000 0.940 158 F CB 2.235 41.189 39.000 -0.077 0.000 1.268 158 F HN 0.110 nan 8.300 nan 0.000 0.475 159 D N -2.151 118.376 120.400 0.212 0.000 2.744 159 D HA 0.246 4.885 4.640 -0.001 0.000 0.304 159 D C -0.196 176.133 176.300 0.049 0.000 1.179 159 D CA -0.617 53.461 54.000 0.129 0.000 1.024 159 D CB 0.415 41.308 40.800 0.155 0.000 1.453 159 D HN 0.482 nan 8.370 nan 0.000 0.529 160 H N -1.227 117.905 119.070 0.103 0.000 2.561 160 H HA 0.124 4.679 4.556 -0.001 0.000 0.278 160 H C 1.553 176.940 175.328 0.098 0.000 1.014 160 H CA 0.815 56.913 56.048 0.083 0.000 1.211 160 H CB 0.070 29.863 29.762 0.051 0.000 1.365 160 H HN 0.131 nan 8.280 nan 0.000 0.594 161 V N 0.299 120.337 119.914 0.207 0.000 2.548 161 V HA -0.181 3.938 4.120 -0.001 0.000 0.249 161 V C 1.608 177.878 176.094 0.294 0.000 1.055 161 V CA 1.638 64.076 62.300 0.230 0.000 1.065 161 V CB -0.053 31.917 31.823 0.245 0.000 0.681 161 V HN 0.501 nan 8.190 nan 0.000 0.462 162 D N -0.016 120.541 120.400 0.262 0.000 2.117 162 D HA -0.193 4.446 4.640 -0.001 0.000 0.198 162 D C 2.117 178.521 176.300 0.174 0.000 0.982 162 D CA 1.345 55.522 54.000 0.294 0.000 0.828 162 D CB -0.125 40.862 40.800 0.311 0.000 0.967 162 D HN 0.414 nan 8.370 nan 0.000 0.464 163 K N 1.114 121.552 120.400 0.063 0.000 2.057 163 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 163 K C 1.996 178.620 176.600 0.040 0.000 1.049 163 K CA 1.253 57.539 56.287 -0.001 0.000 0.931 163 K CB 0.067 32.520 32.500 -0.078 0.000 0.714 163 K HN 0.030 nan 8.250 nan 0.000 0.440 164 E N -0.401 119.832 120.200 0.055 0.000 2.031 164 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 164 E C 1.803 178.359 176.600 -0.074 0.000 0.994 164 E CA 1.396 57.776 56.400 -0.034 0.000 0.800 164 E CB -0.161 29.480 29.700 -0.099 0.000 0.752 164 E HN 0.350 nan 8.360 nan 0.000 0.447 165 F N 0.515 120.496 119.950 0.052 0.000 2.186 165 F HA -0.084 4.442 4.527 -0.001 0.000 0.299 165 F C 2.115 177.941 175.800 0.044 0.000 1.090 165 F CA 0.765 58.795 58.000 0.050 0.000 1.307 165 F CB 0.038 39.076 39.000 0.064 0.000 1.019 165 F HN 0.054 nan 8.300 nan 0.000 0.489 166 L N -0.542 120.808 121.223 0.211 0.000 2.217 166 L HA -0.142 4.197 4.340 -0.001 0.000 0.211 166 L C 2.078 178.985 176.870 0.061 0.000 1.107 166 L CA 1.115 56.026 54.840 0.119 0.000 0.783 166 L CB -0.515 41.575 42.059 0.051 0.000 0.919 166 L HN 0.154 nan 8.230 nan 0.000 0.442 167 E N 0.154 120.376 120.200 0.037 0.000 2.208 167 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 167 E C 1.998 178.606 176.600 0.013 0.000 0.988 167 E CA 0.672 57.079 56.400 0.011 0.000 0.828 167 E CB 0.155 29.853 29.700 -0.003 0.000 0.763 167 E HN 0.432 nan 8.360 nan 0.000 0.478 168 K N 0.483 120.894 120.400 0.018 0.000 2.103 168 K HA -0.103 4.217 4.320 -0.001 0.000 0.204 168 K C 2.113 178.733 176.600 0.034 0.000 1.052 168 K CA 0.483 56.781 56.287 0.018 0.000 0.945 168 K CB -0.038 32.471 32.500 0.014 0.000 0.722 168 K HN 0.008 nan 8.250 nan 0.000 0.443 169 L N 1.080 122.331 121.223 0.047 0.000 2.083 169 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 169 L C 2.118 178.950 176.870 -0.063 0.000 1.083 169 L CA 1.673 56.500 54.840 -0.021 0.000 0.752 169 L CB -0.587 41.482 42.059 0.017 0.000 0.899 169 L HN 0.103 nan 8.230 nan 0.000 0.433 170 A N -0.686 122.137 122.820 0.005 0.000 1.933 170 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 170 A C 2.329 179.925 177.584 0.019 0.000 1.175 170 A CA 1.864 53.915 52.037 0.023 0.000 0.628 170 A CB -0.475 18.541 19.000 0.026 0.000 0.814 170 A HN 0.507 nan 8.150 nan 0.000 0.444 171 K N -0.432 119.978 120.400 0.018 0.000 2.097 171 K HA 0.046 4.365 4.320 -0.001 0.000 0.205 171 K C 1.729 178.361 176.600 0.053 0.000 1.050 171 K CA 1.081 57.388 56.287 0.033 0.000 0.938 171 K CB -0.287 32.229 32.500 0.027 0.000 0.718 171 K HN 0.454 nan 8.250 nan 0.000 0.442 172 L N 0.641 121.887 121.223 0.039 0.000 2.217 172 L HA -0.115 4.224 4.340 -0.001 0.000 0.211 172 L C 2.208 179.167 176.870 0.149 0.000 1.107 172 L CA 0.822 55.721 54.840 0.099 0.000 0.783 172 L CB -0.233 41.890 42.059 0.106 0.000 0.919 172 L HN 0.182 nan 8.230 nan 0.000 0.442 173 I N -0.180 120.403 120.570 0.021 0.000 2.233 173 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 173 I C 2.456 178.703 176.117 0.218 0.000 1.093 173 I CA 1.212 62.576 61.300 0.107 0.000 1.380 173 I CB -0.373 37.650 38.000 0.037 0.000 1.067 173 I HN 0.404 nan 8.210 nan 0.000 0.413 174 N N 1.573 120.380 118.700 0.178 0.000 2.104 174 N HA -0.238 4.501 4.740 -0.001 0.000 0.190 174 N C 1.673 177.279 175.510 0.161 0.000 1.024 174 N CA 1.502 54.670 53.050 0.196 0.000 0.853 174 N CB 0.091 38.644 38.487 0.111 0.000 1.008 174 N HN 0.327 nan 8.380 nan 0.000 0.424 175 K N -0.018 120.459 120.400 0.129 0.000 2.366 175 K HA 0.021 4.340 4.320 -0.001 0.000 0.198 175 K C 2.005 178.668 176.600 0.104 0.000 1.044 175 K CA 1.066 57.416 56.287 0.104 0.000 0.973 175 K CB 0.199 32.754 32.500 0.091 0.000 0.767 175 K HN 0.241 nan 8.250 nan 0.000 0.475 176 S N -0.969 114.814 115.700 0.139 0.000 2.502 176 S HA 0.126 4.595 4.470 -0.001 0.000 0.215 176 S C 0.672 175.308 174.600 0.060 0.000 1.009 176 S CA -0.617 57.650 58.200 0.112 0.000 0.908 176 S CB 0.034 63.346 63.200 0.186 0.000 0.801 176 S HN 0.106 nan 8.310 nan 0.000 0.505 177 C N 1.232 120.562 119.300 0.049 0.000 2.529 177 C HA 0.815 5.274 4.460 -0.001 0.000 0.329 177 C C -0.100 174.814 174.990 -0.126 0.000 1.194 177 C CA -0.796 58.156 59.018 -0.109 0.000 1.779 177 C CB 1.538 29.075 27.740 -0.340 0.000 2.322 177 C HN 0.315 nan 8.230 nan 0.000 0.500 178 V N 2.625 122.435 119.914 -0.173 0.000 2.350 178 V HA 0.409 4.528 4.120 -0.001 0.000 0.285 178 V C -0.448 175.579 176.094 -0.111 0.000 1.014 178 V CA -0.012 62.256 62.300 -0.054 0.000 0.831 178 V CB 0.404 32.234 31.823 0.013 0.000 1.000 178 V HN 0.704 nan 8.190 nan 0.000 0.433 179 F N 0.000 119.978 119.950 0.047 0.000 2.286 179 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 179 F CA 0.000 57.958 58.000 -0.070 0.000 1.383 179 F CB 0.000 38.848 39.000 -0.253 0.000 1.145 179 F HN 0.000 nan 8.300 nan 0.000 0.574