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 1rmm_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPXPTLV TTLXXXVQCF SRYPDHMKQH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.573 174.600 -0.044 0.000 1.055 2 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 2 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 3 K N 0.976 121.349 120.400 -0.045 0.000 1.978 3 K HA 0.025 4.344 4.320 -0.002 0.000 0.221 3 K C 1.869 178.460 176.600 -0.015 0.000 1.036 3 K CA 1.758 58.025 56.287 -0.033 0.000 0.996 3 K CB -1.289 31.190 32.500 -0.035 0.000 0.755 3 K HN 0.790 nan 8.250 nan 0.000 0.445 4 G N 0.988 109.793 108.800 0.009 0.000 2.586 4 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.215 4 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.215 4 G C 1.196 176.201 174.900 0.174 0.000 1.128 4 G CA 0.819 45.969 45.100 0.083 0.000 0.774 4 G HN 0.648 nan 8.290 nan 0.000 0.543 5 E N 1.183 121.438 120.200 0.091 0.000 2.114 5 E HA -0.251 4.098 4.350 -0.002 0.000 0.199 5 E C 2.355 179.039 176.600 0.140 0.000 1.008 5 E CA 1.655 58.117 56.400 0.102 0.000 0.810 5 E CB -0.141 29.563 29.700 0.007 0.000 0.739 5 E HN 0.785 nan 8.360 nan 0.000 0.456 6 E N -0.089 120.145 120.200 0.056 0.000 2.333 6 E HA -0.189 4.161 4.350 -0.002 0.000 0.198 6 E C 1.797 178.384 176.600 -0.021 0.000 1.007 6 E CA 0.470 56.879 56.400 0.016 0.000 0.845 6 E CB -0.078 29.608 29.700 -0.023 0.000 0.766 6 E HN 0.221 nan 8.360 nan 0.000 0.507 7 L N -0.211 120.982 121.223 -0.050 0.000 2.465 7 L HA 0.029 4.368 4.340 -0.002 0.000 0.224 7 L C 0.927 177.554 176.870 -0.405 0.000 1.145 7 L CA 1.235 55.888 54.840 -0.311 0.000 0.834 7 L CB -0.326 41.414 42.059 -0.532 0.000 0.944 7 L HN 0.130 nan 8.230 nan 0.000 0.451 8 F N -1.864 118.104 119.950 0.030 0.000 2.668 8 F HA 0.102 4.628 4.527 -0.001 0.000 0.301 8 F C 1.998 177.837 175.800 0.066 0.000 1.106 8 F CA 0.217 58.264 58.000 0.077 0.000 1.289 8 F CB -0.549 38.463 39.000 0.020 0.000 1.006 8 F HN 0.007 nan 8.300 nan 0.000 0.535 9 T N -2.675 111.957 114.554 0.130 0.000 2.962 9 T HA 0.150 4.500 4.350 -0.002 0.000 0.270 9 T C 1.314 176.062 174.700 0.080 0.000 1.088 9 T CA 0.892 63.043 62.100 0.086 0.000 1.127 9 T CB -0.242 68.651 68.868 0.041 0.000 0.883 9 T HN 0.223 nan 8.240 nan 0.000 0.493 10 G N 0.465 109.316 108.800 0.085 0.000 3.107 10 G HA2 0.564 4.523 3.960 -0.002 0.000 0.232 10 G HA3 0.564 4.523 3.960 -0.002 0.000 0.232 10 G C -1.083 173.898 174.900 0.135 0.000 1.339 10 G CA -0.758 44.396 45.100 0.089 0.000 1.033 10 G HN 0.222 nan 8.290 nan 0.000 0.567 11 V N 0.288 120.269 119.914 0.112 0.000 2.461 11 V HA 0.379 4.498 4.120 -0.002 0.000 0.275 11 V C -0.089 176.069 176.094 0.106 0.000 1.047 11 V CA -0.332 62.035 62.300 0.111 0.000 0.955 11 V CB 1.058 32.923 31.823 0.069 0.000 0.988 11 V HN 0.350 nan 8.190 nan 0.000 0.471 12 V N 8.074 128.078 119.914 0.150 0.000 2.459 12 V HA 0.426 4.546 4.120 -0.002 0.000 0.295 12 V C -2.095 174.037 176.094 0.064 0.000 1.029 12 V CA -1.803 60.600 62.300 0.172 0.000 0.874 12 V CB 2.191 34.240 31.823 0.377 0.000 0.985 12 V HN 0.753 nan 8.190 nan 0.000 0.438 13 P HA 0.404 nan 4.420 nan 0.000 0.275 13 P C -0.960 176.327 177.300 -0.022 0.000 1.228 13 P CA -0.085 63.008 63.100 -0.013 0.000 0.786 13 P CB 1.308 33.008 31.700 0.000 0.000 0.927 14 I N 2.580 123.100 120.570 -0.083 0.000 2.569 14 I HA 0.450 4.619 4.170 -0.002 0.000 0.296 14 I C 0.003 176.084 176.117 -0.061 0.000 1.028 14 I CA -1.000 60.258 61.300 -0.071 0.000 1.082 14 I CB 2.293 40.215 38.000 -0.130 0.000 1.264 14 I HN 0.180 nan 8.210 nan 0.000 0.429 15 L N 6.623 127.829 121.223 -0.028 0.000 2.381 15 L HA 0.661 5.000 4.340 -0.002 0.000 0.274 15 L C -1.437 175.448 176.870 0.025 0.000 0.988 15 L CA -0.655 54.177 54.840 -0.013 0.000 0.824 15 L CB 1.878 43.931 42.059 -0.010 0.000 1.263 15 L HN 0.321 nan 8.230 nan 0.000 0.410 16 V N 4.081 124.036 119.914 0.067 0.000 2.495 16 V HA 0.530 4.649 4.120 -0.002 0.000 0.298 16 V C -0.619 175.546 176.094 0.120 0.000 1.031 16 V CA -0.692 61.690 62.300 0.136 0.000 0.871 16 V CB 1.894 33.905 31.823 0.314 0.000 0.988 16 V HN 0.641 nan 8.190 nan 0.000 0.432 17 E N 4.712 124.960 120.200 0.080 0.000 2.218 17 E HA 0.565 4.914 4.350 -0.002 0.000 0.263 17 E C -1.247 175.372 176.600 0.032 0.000 0.879 17 E CA -0.477 55.955 56.400 0.054 0.000 0.762 17 E CB 3.153 32.869 29.700 0.026 0.000 1.166 17 E HN 0.594 nan 8.360 nan 0.000 0.415 18 L N 2.520 123.754 121.223 0.019 0.000 2.410 18 L HA 0.476 4.815 4.340 -0.002 0.000 0.270 18 L C -1.435 175.370 176.870 -0.108 0.000 0.983 18 L CA -0.618 54.201 54.840 -0.035 0.000 0.822 18 L CB 1.695 43.741 42.059 -0.022 0.000 1.285 18 L HN 0.237 nan 8.230 nan 0.000 0.409 19 D N 3.848 124.149 120.400 -0.166 0.000 2.308 19 D HA 0.661 5.300 4.640 -0.002 0.000 0.242 19 D C -0.299 175.753 176.300 -0.413 0.000 1.059 19 D CA 0.003 53.852 54.000 -0.253 0.000 0.830 19 D CB 2.245 42.949 40.800 -0.159 0.000 1.161 19 D HN 0.738 nan 8.370 nan 0.000 0.494 20 G N 0.535 108.846 108.800 -0.815 0.000 2.574 20 G HA2 0.507 4.466 3.960 -0.002 0.000 0.299 20 G HA3 0.507 4.466 3.960 -0.002 0.000 0.299 20 G C -1.479 172.987 174.900 -0.723 0.000 1.298 20 G CA -0.499 44.013 45.100 -0.980 0.000 0.952 20 G HN 0.290 nan 8.290 nan 0.000 0.477 21 D N 0.110 120.327 120.400 -0.304 0.000 2.616 21 D HA 0.390 5.029 4.640 -0.002 0.000 0.238 21 D C -1.336 175.021 176.300 0.094 0.000 1.354 21 D CA -0.232 53.739 54.000 -0.049 0.000 0.970 21 D CB 1.907 42.681 40.800 -0.045 0.000 1.369 21 D HN 0.191 nan 8.370 nan 0.000 0.585 22 V N 4.436 124.486 119.914 0.227 0.000 2.407 22 V HA 0.329 4.448 4.120 -0.002 0.000 0.291 22 V C 0.156 176.389 176.094 0.231 0.000 1.018 22 V CA -0.839 61.584 62.300 0.205 0.000 0.842 22 V CB 1.168 33.052 31.823 0.102 0.000 0.996 22 V HN 0.684 nan 8.190 nan 0.000 0.426 23 N N 4.187 123.028 118.700 0.235 0.000 2.725 23 N HA -0.204 4.535 4.740 -0.002 0.000 0.251 23 N C 1.172 176.770 175.510 0.146 0.000 1.031 23 N CA 1.665 54.846 53.050 0.217 0.000 0.720 23 N CB -0.933 37.710 38.487 0.261 0.000 0.930 23 N HN 1.453 nan 8.380 nan 0.000 0.543 24 G N -1.867 106.973 108.800 0.068 0.000 2.184 24 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.264 24 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.264 24 G C -0.173 174.622 174.900 -0.175 0.000 0.975 24 G CA 0.644 45.705 45.100 -0.065 0.000 0.642 24 G HN 0.719 nan 8.290 nan 0.000 0.536 25 H N 1.077 120.198 119.070 0.084 0.000 2.640 25 H HA 0.531 5.086 4.556 -0.002 0.000 0.297 25 H C 0.313 175.744 175.328 0.171 0.000 1.073 25 H CA -0.380 55.733 56.048 0.107 0.000 1.305 25 H CB 0.925 30.744 29.762 0.095 0.000 1.404 25 H HN 0.001 nan 8.280 nan 0.000 0.459 26 K N 3.953 124.464 120.400 0.185 0.000 2.143 26 K HA 0.332 4.651 4.320 -0.002 0.000 0.272 26 K C -0.643 176.085 176.600 0.214 0.000 1.001 26 K CA -0.444 55.906 56.287 0.106 0.000 0.915 26 K CB 1.137 33.649 32.500 0.020 0.000 1.047 26 K HN 0.551 nan 8.250 nan 0.000 0.458 27 F N -2.382 117.573 119.950 0.008 0.000 2.713 27 F HA 0.574 5.100 4.527 -0.002 0.000 0.311 27 F C -0.836 174.960 175.800 -0.006 0.000 1.141 27 F CA -0.977 57.026 58.000 0.005 0.000 0.939 27 F CB 1.324 40.323 39.000 -0.001 0.000 1.325 27 F HN 0.207 nan 8.300 nan 0.000 0.453 28 S N 0.716 116.505 115.700 0.148 0.000 2.548 28 S HA 0.855 5.325 4.470 -0.002 0.000 0.286 28 S C -1.484 173.220 174.600 0.174 0.000 1.098 28 S CA -0.753 57.477 58.200 0.050 0.000 0.930 28 S CB 2.214 65.425 63.200 0.018 0.000 1.070 28 S HN 0.643 nan 8.310 nan 0.000 0.480 29 V N 1.873 121.871 119.914 0.140 0.000 2.709 29 V HA 0.654 4.773 4.120 -0.002 0.000 0.308 29 V C -0.531 175.659 176.094 0.159 0.000 1.062 29 V CA -0.508 61.898 62.300 0.178 0.000 0.901 29 V CB 2.269 34.205 31.823 0.188 0.000 1.003 29 V HN 0.864 nan 8.190 nan 0.000 0.425 30 S N 1.792 117.601 115.700 0.181 0.000 2.536 30 S HA 0.905 5.374 4.470 -0.002 0.000 0.298 30 S C 0.010 174.736 174.600 0.210 0.000 1.083 30 S CA -0.447 57.846 58.200 0.154 0.000 0.995 30 S CB 1.971 65.222 63.200 0.086 0.000 1.058 30 S HN 1.161 nan 8.310 nan 0.000 0.488 31 G N 1.215 110.111 108.800 0.160 0.000 2.667 31 G HA2 0.687 4.646 3.960 -0.002 0.000 0.298 31 G HA3 0.687 4.646 3.960 -0.002 0.000 0.298 31 G C -1.763 173.042 174.900 -0.158 0.000 1.377 31 G CA -0.662 44.396 45.100 -0.071 0.000 0.964 31 G HN 0.572 nan 8.290 nan 0.000 0.493 32 E N -0.451 119.582 120.200 -0.279 0.000 2.367 32 E HA 0.739 5.088 4.350 -0.002 0.000 0.273 32 E C -0.016 176.430 176.600 -0.257 0.000 0.903 32 E CA -0.780 55.500 56.400 -0.200 0.000 0.764 32 E CB 2.812 32.437 29.700 -0.124 0.000 1.252 32 E HN 0.966 nan 8.360 nan 0.000 0.446 33 G N 1.168 109.849 108.800 -0.199 0.000 2.392 33 G HA2 0.334 4.293 3.960 -0.002 0.000 0.260 33 G HA3 0.334 4.293 3.960 -0.002 0.000 0.260 33 G C -1.681 173.110 174.900 -0.182 0.000 1.226 33 G CA -0.695 44.285 45.100 -0.200 0.000 0.913 33 G HN 0.555 nan 8.290 nan 0.000 0.483 34 E N -1.358 118.714 120.200 -0.214 0.000 2.413 34 E HA 0.636 4.985 4.350 -0.002 0.000 0.277 34 E C -0.531 175.846 176.600 -0.372 0.000 0.958 34 E CA -1.053 55.206 56.400 -0.234 0.000 0.779 34 E CB 2.176 31.799 29.700 -0.129 0.000 1.278 34 E HN 1.125 nan 8.360 nan 0.000 0.456 35 G N 0.303 108.783 108.800 -0.533 0.000 2.542 35 G HA2 0.452 4.411 3.960 -0.002 0.000 0.311 35 G HA3 0.452 4.411 3.960 -0.002 0.000 0.311 35 G C -1.585 173.237 174.900 -0.130 0.000 1.298 35 G CA -0.465 44.189 45.100 -0.742 0.000 0.973 35 G HN 0.430 nan 8.290 nan 0.000 0.487 36 D N 1.438 121.881 120.400 0.072 0.000 2.408 36 D HA 0.451 5.090 4.640 -0.002 0.000 0.261 36 D C 1.119 177.590 176.300 0.285 0.000 1.190 36 D CA -0.228 53.911 54.000 0.231 0.000 0.910 36 D CB 1.397 42.343 40.800 0.242 0.000 1.097 36 D HN 0.355 nan 8.370 nan 0.000 0.522 37 A N 2.412 125.470 122.820 0.396 0.000 2.067 37 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 37 A C 1.944 179.584 177.584 0.094 0.000 1.158 37 A CA 1.297 53.501 52.037 0.278 0.000 0.661 37 A CB -0.249 18.890 19.000 0.232 0.000 0.801 37 A HN 0.534 nan 8.150 nan 0.000 0.452 38 T N -1.128 113.409 114.554 -0.028 0.000 2.833 38 T HA -0.145 4.204 4.350 -0.002 0.000 0.269 38 T C 1.004 175.423 174.700 -0.469 0.000 1.054 38 T CA 1.732 63.649 62.100 -0.305 0.000 1.135 38 T CB -0.374 68.177 68.868 -0.528 0.000 0.869 38 T HN 0.665 nan 8.240 nan 0.000 0.466 39 Y N -0.123 120.265 120.300 0.147 0.000 2.467 39 Y HA 0.461 5.010 4.550 -0.002 0.000 0.250 39 Y C 1.711 177.733 175.900 0.204 0.000 1.155 39 Y CA -0.789 57.410 58.100 0.164 0.000 1.249 39 Y CB -0.106 38.468 38.460 0.188 0.000 1.146 39 Y HN 0.228 nan 8.280 nan 0.000 0.524 40 G N 1.295 110.232 108.800 0.230 0.000 2.225 40 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.267 40 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.267 40 G C 0.168 175.161 174.900 0.156 0.000 1.024 40 G CA 0.488 45.706 45.100 0.196 0.000 0.784 40 G HN 0.375 nan 8.290 nan 0.000 0.507 41 K N -0.329 120.142 120.400 0.118 0.000 2.182 41 K HA 0.778 5.097 4.320 -0.002 0.000 0.262 41 K C -0.115 176.365 176.600 -0.200 0.000 0.957 41 K CA -0.928 55.261 56.287 -0.163 0.000 0.842 41 K CB 0.722 33.193 32.500 -0.049 0.000 1.099 41 K HN 0.150 nan 8.250 nan 0.000 0.438 42 L N 3.054 124.075 121.223 -0.338 0.000 2.386 42 L HA 0.483 4.822 4.340 -0.002 0.000 0.271 42 L C -0.806 175.898 176.870 -0.277 0.000 0.993 42 L CA -0.785 53.880 54.840 -0.291 0.000 0.819 42 L CB 2.398 44.323 42.059 -0.224 0.000 1.294 42 L HN 0.813 nan 8.230 nan 0.000 0.414 43 T N 1.434 115.847 114.554 -0.235 0.000 2.881 43 T HA 0.758 5.107 4.350 -0.002 0.000 0.291 43 T C -0.885 173.692 174.700 -0.205 0.000 0.990 43 T CA -0.702 61.286 62.100 -0.187 0.000 0.976 43 T CB 1.361 70.141 68.868 -0.147 0.000 0.970 43 T HN 0.231 nan 8.240 nan 0.000 0.438 44 L N 1.864 122.957 121.223 -0.218 0.000 2.465 44 L HA 0.656 4.995 4.340 -0.002 0.000 0.257 44 L C -0.638 175.981 176.870 -0.418 0.000 0.988 44 L CA -0.861 53.754 54.840 -0.377 0.000 0.827 44 L CB 2.673 44.422 42.059 -0.517 0.000 1.397 44 L HN 0.834 nan 8.230 nan 0.000 0.410 45 K N 1.495 121.587 120.400 -0.514 0.000 2.426 45 K HA 0.645 4.964 4.320 -0.002 0.000 0.254 45 K C -1.737 174.572 176.600 -0.484 0.000 0.936 45 K CA -0.348 55.746 56.287 -0.322 0.000 0.801 45 K CB 1.527 33.951 32.500 -0.126 0.000 1.139 45 K HN 0.296 nan 8.250 nan 0.000 0.424 46 F N 4.101 124.098 119.950 0.079 0.000 2.458 46 F HA 0.553 5.079 4.527 -0.001 0.000 0.330 46 F C 0.079 175.948 175.800 0.115 0.000 1.082 46 F CA -0.879 57.167 58.000 0.077 0.000 0.995 46 F CB 1.460 40.498 39.000 0.064 0.000 1.170 46 F HN 0.252 nan 8.300 nan 0.000 0.478 47 I N 1.708 122.448 120.570 0.284 0.000 2.647 47 I HA 0.270 4.439 4.170 -0.002 0.000 0.295 47 I C -1.176 175.051 176.117 0.182 0.000 1.078 47 I CA -0.688 60.737 61.300 0.209 0.000 1.048 47 I CB 2.100 40.176 38.000 0.127 0.000 1.239 47 I HN 0.576 nan 8.210 nan 0.000 0.421 48 C N 4.384 123.774 119.300 0.149 0.000 2.303 48 C HA 0.338 4.797 4.460 -0.002 0.000 0.341 48 C C 1.692 176.748 174.990 0.109 0.000 1.244 48 C CA -0.052 59.045 59.018 0.132 0.000 1.765 48 C CB -0.504 27.290 27.740 0.089 0.000 2.379 48 C HN 0.968 nan 8.230 nan 0.000 0.530 49 T N 0.662 115.281 114.554 0.108 0.000 3.129 49 T HA -0.026 4.323 4.350 -0.002 0.000 0.251 49 T C 1.116 175.858 174.700 0.071 0.000 1.117 49 T CA 1.082 63.229 62.100 0.078 0.000 1.034 49 T CB -0.369 68.540 68.868 0.067 0.000 0.968 49 T HN 0.837 nan 8.240 nan 0.000 0.526 50 T N -2.068 112.540 114.554 0.091 0.000 3.105 50 T HA 0.629 4.978 4.350 -0.002 0.000 0.253 50 T C 1.220 175.963 174.700 0.071 0.000 1.047 50 T CA 0.085 62.234 62.100 0.083 0.000 0.944 50 T CB 0.194 69.129 68.868 0.111 0.000 1.016 50 T HN 0.830 nan 8.240 nan 0.000 0.544 51 G N 1.495 110.331 108.800 0.061 0.000 2.317 51 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.196 51 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.196 51 G C -1.415 173.500 174.900 0.026 0.000 1.255 51 G CA -1.026 44.097 45.100 0.039 0.000 1.243 51 G HN 0.414 nan 8.290 nan 0.000 0.535 52 K N 0.231 120.631 120.400 0.001 0.000 2.298 52 K HA 0.495 4.814 4.320 -0.002 0.000 0.280 52 K C -0.194 176.369 176.600 -0.061 0.000 1.032 52 K CA -0.529 55.736 56.287 -0.037 0.000 0.958 52 K CB 1.553 34.013 32.500 -0.066 0.000 0.978 52 K HN 0.409 nan 8.250 nan 0.000 0.472 53 L N 6.470 127.634 121.223 -0.098 0.000 2.410 53 L HA 0.115 4.454 4.340 -0.002 0.000 0.273 53 L C -1.533 175.207 176.870 -0.216 0.000 1.144 53 L CA -1.195 53.513 54.840 -0.219 0.000 0.863 53 L CB 0.760 42.700 42.059 -0.198 0.000 1.140 53 L HN 0.563 nan 8.230 nan 0.000 0.463 54 P HA -0.020 nan 4.420 nan 0.000 0.237 54 P C -0.298 176.831 177.300 -0.284 0.000 1.178 54 P CA 0.587 63.533 63.100 -0.257 0.000 0.766 54 P CB 0.055 31.570 31.700 -0.308 0.000 0.876 55 V N -5.275 114.398 119.914 -0.402 0.000 3.102 55 V HA 0.685 4.804 4.120 -0.002 0.000 0.312 55 V C -3.058 172.838 176.094 -0.331 0.000 1.135 55 V CA -3.138 58.866 62.300 -0.494 0.000 1.022 55 V CB 1.359 32.915 31.823 -0.444 0.000 1.056 55 V HN -0.313 nan 8.190 nan 0.000 0.436 59 T N -1.239 113.367 114.554 0.086 0.000 3.051 59 T HA 0.064 4.413 4.350 -0.002 0.000 0.269 59 T C 1.366 176.329 174.700 0.438 0.000 1.127 59 T CA 0.822 63.072 62.100 0.249 0.000 1.107 59 T CB -0.239 68.686 68.868 0.096 0.000 0.898 59 T HN 0.118 nan 8.240 nan 0.000 0.517 60 L N 0.078 121.435 121.223 0.222 0.000 2.590 60 L HA 0.250 4.589 4.340 -0.002 0.000 0.227 60 L C 2.464 179.358 176.870 0.040 0.000 1.099 60 L CA -0.115 54.799 54.840 0.122 0.000 0.872 60 L CB -0.079 41.965 42.059 -0.026 0.000 1.088 60 L HN 0.100 nan 8.230 nan 0.000 0.479 61 V N 0.810 120.754 119.914 0.050 0.000 2.250 61 V HA -0.369 3.750 4.120 -0.002 0.000 0.250 61 V C 2.803 178.889 176.094 -0.013 0.000 1.060 61 V CA 2.875 65.119 62.300 -0.093 0.000 1.030 61 V CB -1.099 30.546 31.823 -0.297 0.000 0.643 61 V HN 0.684 nan 8.190 nan 0.000 0.445 62 T N -3.285 111.375 114.554 0.177 0.000 2.833 62 T HA -0.204 4.145 4.350 -0.002 0.000 0.269 62 T C 1.729 176.551 174.700 0.203 0.000 1.054 62 T CA 1.986 64.218 62.100 0.219 0.000 1.135 62 T CB -0.641 68.472 68.868 0.409 0.000 0.869 62 T HN 0.481 nan 8.240 nan 0.000 0.466 63 T N 1.858 116.526 114.554 0.189 0.000 2.770 63 T HA 0.260 4.609 4.350 -0.002 0.000 0.263 63 T C 1.016 175.748 174.700 0.053 0.000 1.039 63 T CA 0.410 62.590 62.100 0.134 0.000 1.142 63 T CB -0.384 68.546 68.868 0.105 0.000 0.868 63 T HN 0.294 nan 8.240 nan 0.000 0.435 69 Q N 0.537 120.256 119.800 -0.135 0.000 2.515 69 Q HA -0.040 4.299 4.340 -0.002 0.000 0.212 69 Q C 1.972 177.663 176.000 -0.515 0.000 0.970 69 Q CA 1.512 57.017 55.803 -0.496 0.000 0.941 69 Q CB 0.001 28.093 28.738 -1.076 0.000 0.998 69 Q HN 1.127 nan 8.270 nan 0.000 0.518 70 C N -1.608 117.538 119.300 -0.258 0.000 2.491 70 C HA 0.049 4.508 4.460 -0.002 0.000 0.277 70 C C 1.421 176.004 174.990 -0.677 0.000 1.455 70 C CA -0.394 58.392 59.018 -0.387 0.000 1.758 70 C CB -1.322 26.168 27.740 -0.417 0.000 1.745 70 C HN 0.245 nan 8.230 nan 0.000 0.558 71 F N 2.055 121.927 119.950 -0.131 0.000 2.692 71 F HA 0.239 4.765 4.527 -0.001 0.000 0.303 71 F C 1.384 177.166 175.800 -0.031 0.000 1.114 71 F CA -0.083 57.890 58.000 -0.045 0.000 1.361 71 F CB -0.396 38.619 39.000 0.026 0.000 1.063 71 F HN 0.045 nan 8.300 nan 0.000 0.550 72 S N 0.727 116.458 115.700 0.052 0.000 2.576 72 S HA 0.214 4.683 4.470 -0.002 0.000 0.276 72 S C 0.379 175.042 174.600 0.106 0.000 1.339 72 S CA -0.659 57.575 58.200 0.057 0.000 1.039 72 S CB 0.849 64.062 63.200 0.022 0.000 0.902 72 S HN 0.282 nan 8.310 nan 0.000 0.516 73 R N 1.673 122.203 120.500 0.049 0.000 2.234 73 R HA 0.222 4.561 4.340 -0.002 0.000 0.324 73 R C -1.638 174.644 176.300 -0.030 0.000 1.054 73 R CA -0.201 55.931 56.100 0.054 0.000 0.912 73 R CB 0.223 30.552 30.300 0.048 0.000 1.030 73 R HN 0.579 nan 8.270 nan 0.000 0.455 74 Y N 6.018 126.291 120.300 -0.045 0.000 2.335 74 Y HA 0.328 4.877 4.550 -0.002 0.000 0.339 74 Y C -1.784 174.060 175.900 -0.093 0.000 0.987 74 Y CA -2.423 55.630 58.100 -0.078 0.000 1.140 74 Y CB 1.535 39.944 38.460 -0.084 0.000 1.173 74 Y HN 0.619 nan 8.280 nan 0.000 0.486 75 P HA -0.034 nan 4.420 nan 0.000 0.267 75 P C 0.453 177.725 177.300 -0.046 0.000 1.200 75 P CA 0.174 63.246 63.100 -0.047 0.000 0.772 75 P CB 0.881 32.521 31.700 -0.100 0.000 0.855 76 D N 1.126 121.548 120.400 0.035 0.000 2.158 76 D HA -0.262 4.377 4.640 -0.002 0.000 0.197 76 D C 1.407 177.727 176.300 0.034 0.000 0.995 76 D CA 1.304 55.328 54.000 0.039 0.000 0.846 76 D CB -0.139 40.701 40.800 0.067 0.000 0.941 76 D HN 0.555 nan 8.370 nan 0.000 0.456 77 H N -0.812 118.266 119.070 0.013 0.000 2.556 77 H HA 0.095 4.650 4.556 -0.002 0.000 0.268 77 H C 0.978 176.318 175.328 0.020 0.000 0.996 77 H CA 0.392 56.445 56.048 0.009 0.000 1.157 77 H CB -0.239 29.531 29.762 0.014 0.000 1.355 77 H HN 0.336 nan 8.280 nan 0.000 0.597 78 M N 0.282 119.682 119.600 -0.334 0.000 2.347 78 M HA 0.142 4.621 4.480 -0.002 0.000 0.324 78 M C 1.138 177.401 176.300 -0.063 0.000 1.028 78 M CA -0.248 54.946 55.300 -0.176 0.000 0.988 78 M CB 0.734 33.194 32.600 -0.233 0.000 1.528 78 M HN -0.073 nan 8.290 nan 0.000 0.550 79 K N 0.988 121.328 120.400 -0.100 0.000 2.152 79 K HA -0.169 4.151 4.320 -0.002 0.000 0.206 79 K C 1.510 177.968 176.600 -0.237 0.000 1.048 79 K CA 1.524 57.731 56.287 -0.133 0.000 0.933 79 K CB -0.314 32.129 32.500 -0.096 0.000 0.721 79 K HN 0.475 nan 8.250 nan 0.000 0.447 80 Q N -0.111 119.502 119.800 -0.312 0.000 2.439 80 Q HA -0.090 4.249 4.340 -0.002 0.000 0.211 80 Q C 1.025 176.767 176.000 -0.431 0.000 0.978 80 Q CA 1.065 56.645 55.803 -0.372 0.000 0.897 80 Q CB -0.216 28.262 28.738 -0.433 0.000 0.956 80 Q HN 0.442 nan 8.270 nan 0.000 0.483 81 H N -0.401 118.576 119.070 -0.157 0.000 2.520 81 H HA 0.149 4.704 4.556 -0.002 0.000 0.284 81 H C -0.250 174.911 175.328 -0.279 0.000 1.037 81 H CA -0.092 55.863 56.048 -0.155 0.000 1.168 81 H CB 0.398 30.027 29.762 -0.222 0.000 1.497 81 H HN 0.165 nan 8.280 nan 0.000 0.547 82 D N 1.021 121.129 120.400 -0.486 0.000 2.517 82 D HA -0.061 4.578 4.640 -0.002 0.000 0.220 82 D C 1.083 177.145 176.300 -0.396 0.000 1.158 82 D CA -0.458 53.029 54.000 -0.855 0.000 0.992 82 D CB -0.478 39.701 40.800 -1.035 0.000 1.058 82 D HN 0.119 nan 8.370 nan 0.000 0.516 83 F N 3.112 122.802 119.950 -0.432 0.000 2.134 83 F HA -0.187 4.339 4.527 -0.002 0.000 0.299 83 F C 1.253 176.805 175.800 -0.412 0.000 1.097 83 F CA 1.406 59.145 58.000 -0.435 0.000 1.264 83 F CB -0.240 38.422 39.000 -0.564 0.000 1.001 83 F HN 0.175 nan 8.300 nan 0.000 0.479 84 F N 1.202 121.026 119.950 -0.211 0.000 2.091 84 F HA -0.202 4.324 4.527 -0.001 0.000 0.299 84 F C 2.418 178.070 175.800 -0.247 0.000 1.103 84 F CA 1.983 59.830 58.000 -0.255 0.000 1.228 84 F CB -1.103 37.857 39.000 -0.066 0.000 0.984 84 F HN -0.102 nan 8.300 nan 0.000 0.477 85 K N 0.055 120.360 120.400 -0.159 0.000 2.155 85 K HA -0.088 4.231 4.320 -0.002 0.000 0.203 85 K C 2.262 178.795 176.600 -0.112 0.000 1.052 85 K CA 1.291 57.452 56.287 -0.209 0.000 0.948 85 K CB -0.348 31.945 32.500 -0.345 0.000 0.728 85 K HN 0.320 nan 8.250 nan 0.000 0.448 86 S N 0.807 116.362 115.700 -0.242 0.000 2.447 86 S HA -0.073 4.396 4.470 -0.002 0.000 0.233 86 S C 2.025 176.503 174.600 -0.204 0.000 1.006 86 S CA 0.914 58.987 58.200 -0.212 0.000 0.957 86 S CB -0.079 62.973 63.200 -0.247 0.000 0.773 86 S HN 0.253 nan 8.310 nan 0.000 0.507 87 A N 0.959 123.601 122.820 -0.297 0.000 2.208 87 A HA 0.403 4.722 4.320 -0.002 0.000 0.209 87 A C 1.007 178.599 177.584 0.014 0.000 1.161 87 A CA 0.125 52.053 52.037 -0.181 0.000 0.782 87 A CB -0.323 18.529 19.000 -0.246 0.000 0.816 87 A HN 0.494 nan 8.150 nan 0.000 0.477 88 M N -0.220 119.430 119.600 0.084 0.000 2.283 88 M HA 0.244 4.723 4.480 -0.002 0.000 0.314 88 M C -1.769 174.588 176.300 0.095 0.000 1.153 88 M CA -2.342 53.074 55.300 0.193 0.000 1.084 88 M CB 0.259 33.118 32.600 0.431 0.000 1.468 88 M HN -0.060 nan 8.290 nan 0.000 0.474 89 P HA 0.053 nan 4.420 nan 0.000 0.251 89 P C 0.343 177.744 177.300 0.169 0.000 1.223 89 P CA 0.780 63.992 63.100 0.186 0.000 0.796 89 P CB 0.307 31.996 31.700 -0.019 0.000 1.068 90 E N 0.627 120.879 120.200 0.086 0.000 2.160 90 E HA 0.120 4.469 4.350 -0.002 0.000 0.195 90 E C 1.376 178.014 176.600 0.063 0.000 0.991 90 E CA 1.406 57.845 56.400 0.066 0.000 0.810 90 E CB -0.700 29.028 29.700 0.047 0.000 0.742 90 E HN 0.350 nan 8.360 nan 0.000 0.466 91 G N -0.797 108.043 108.800 0.067 0.000 2.566 91 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.599 91 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.599 91 G C -1.138 173.822 174.900 0.100 0.000 1.292 91 G CA -0.569 44.532 45.100 0.001 0.000 0.922 91 G HN 0.262 nan 8.290 nan 0.000 0.514 92 Y N -3.295 117.069 120.300 0.106 0.000 2.615 92 Y HA 0.800 5.349 4.550 -0.001 0.000 0.341 92 Y C -0.227 175.768 175.900 0.158 0.000 1.089 92 Y CA -1.600 56.597 58.100 0.160 0.000 1.049 92 Y CB 1.133 39.756 38.460 0.271 0.000 1.296 92 Y HN 0.734 nan 8.280 nan 0.000 0.470 93 V N 2.267 122.427 119.914 0.409 0.000 2.472 93 V HA 0.439 4.558 4.120 -0.002 0.000 0.290 93 V C -0.686 175.632 176.094 0.373 0.000 1.037 93 V CA -0.575 61.897 62.300 0.287 0.000 0.908 93 V CB 1.483 33.416 31.823 0.184 0.000 0.985 93 V HN 0.844 nan 8.190 nan 0.000 0.454 94 Q N 3.484 123.479 119.800 0.325 0.000 2.310 94 Q HA 0.547 4.886 4.340 -0.002 0.000 0.270 94 Q C -1.094 175.026 176.000 0.200 0.000 1.025 94 Q CA -0.522 55.465 55.803 0.307 0.000 0.772 94 Q CB 1.863 30.843 28.738 0.404 0.000 1.253 94 Q HN 0.817 nan 8.270 nan 0.000 0.450 95 E N 3.039 123.337 120.200 0.163 0.000 2.312 95 E HA 0.631 4.980 4.350 -0.002 0.000 0.267 95 E C -1.041 175.632 176.600 0.121 0.000 0.894 95 E CA -0.968 55.505 56.400 0.123 0.000 0.773 95 E CB 2.318 32.075 29.700 0.094 0.000 1.241 95 E HN 0.460 nan 8.360 nan 0.000 0.432 96 R N 0.526 121.083 120.500 0.095 0.000 2.739 96 R HA 0.505 4.844 4.340 -0.002 0.000 0.271 96 R C -1.206 175.099 176.300 0.010 0.000 1.010 96 R CA -0.826 55.320 56.100 0.077 0.000 0.897 96 R CB 2.463 32.815 30.300 0.088 0.000 1.236 96 R HN 0.410 nan 8.270 nan 0.000 0.466 97 T N 2.112 116.642 114.554 -0.039 0.000 2.824 97 T HA 0.540 4.889 4.350 -0.002 0.000 0.282 97 T C -0.233 174.258 174.700 -0.348 0.000 0.993 97 T CA -0.495 61.463 62.100 -0.236 0.000 0.967 97 T CB 1.111 69.748 68.868 -0.385 0.000 0.960 97 T HN 0.300 nan 8.240 nan 0.000 0.441 98 I N 3.544 123.840 120.570 -0.457 0.000 2.382 98 I HA 0.397 4.566 4.170 -0.002 0.000 0.286 98 I C -1.020 174.718 176.117 -0.631 0.000 1.002 98 I CA -0.743 60.191 61.300 -0.609 0.000 1.135 98 I CB 1.029 38.629 38.000 -0.666 0.000 1.288 98 I HN 0.535 nan 8.210 nan 0.000 0.448 99 F N 6.144 125.876 119.950 -0.364 0.000 2.371 99 F HA 0.397 4.923 4.527 -0.001 0.000 0.363 99 F C -0.097 175.489 175.800 -0.357 0.000 1.122 99 F CA -0.505 57.345 58.000 -0.250 0.000 1.129 99 F CB 0.430 39.362 39.000 -0.113 0.000 1.173 99 F HN 0.213 nan 8.300 nan 0.000 0.489 100 F N 2.803 122.746 119.950 -0.013 0.000 2.421 100 F HA 0.265 4.791 4.527 -0.002 0.000 0.358 100 F C 0.719 176.526 175.800 0.010 0.000 1.115 100 F CA -0.870 57.130 58.000 -0.000 0.000 1.160 100 F CB 0.656 39.647 39.000 -0.015 0.000 1.123 100 F HN 0.299 nan 8.300 nan 0.000 0.508 101 K N 3.887 124.371 120.400 0.141 0.000 2.504 101 K HA -0.087 4.232 4.320 -0.002 0.000 0.278 101 K C 0.354 177.003 176.600 0.082 0.000 1.025 101 K CA 0.688 57.026 56.287 0.084 0.000 1.093 101 K CB -0.073 32.462 32.500 0.058 0.000 0.873 101 K HN 0.671 nan 8.250 nan 0.000 0.483 102 D N 1.733 122.157 120.400 0.042 0.000 2.945 102 D HA -0.230 4.409 4.640 -0.002 0.000 0.225 102 D C -0.274 176.035 176.300 0.015 0.000 1.158 102 D CA 1.356 55.370 54.000 0.023 0.000 0.805 102 D CB -0.488 40.327 40.800 0.026 0.000 1.098 102 D HN 0.698 nan 8.370 nan 0.000 0.426 103 D N -1.834 118.568 120.400 0.003 0.000 3.236 103 D HA 0.520 5.159 4.640 -0.002 0.000 0.325 103 D C 0.545 176.681 176.300 -0.273 0.000 1.352 103 D CA 0.326 54.281 54.000 -0.076 0.000 0.979 103 D CB 0.526 41.332 40.800 0.009 0.000 1.410 103 D HN 0.002 nan 8.370 nan 0.000 0.588 104 G N -0.804 107.497 108.800 -0.832 0.000 2.535 104 G HA2 0.500 4.459 3.960 -0.002 0.000 0.282 104 G HA3 0.500 4.459 3.960 -0.002 0.000 0.282 104 G C -0.491 173.896 174.900 -0.855 0.000 1.350 104 G CA -0.249 44.013 45.100 -1.396 0.000 1.039 104 G HN 0.669 nan 8.290 nan 0.000 0.509 105 N N -2.850 115.510 118.700 -0.568 0.000 2.284 105 N HA 0.472 5.211 4.740 -0.002 0.000 0.289 105 N C -1.816 173.842 175.510 0.247 0.000 1.179 105 N CA -0.835 52.146 53.050 -0.115 0.000 0.774 105 N CB 1.608 39.913 38.487 -0.303 0.000 1.548 105 N HN 0.320 nan 8.380 nan 0.000 0.473 106 Y N 0.130 120.557 120.300 0.212 0.000 2.361 106 Y HA 0.498 5.047 4.550 -0.001 0.000 0.332 106 Y C -0.003 175.886 175.900 -0.019 0.000 1.101 106 Y CA -0.969 57.242 58.100 0.186 0.000 1.137 106 Y CB 1.613 40.208 38.460 0.226 0.000 1.207 106 Y HN 0.395 nan 8.280 nan 0.000 0.463 107 K N 2.151 122.648 120.400 0.163 0.000 2.376 107 K HA 0.552 4.871 4.320 -0.002 0.000 0.257 107 K C -0.702 175.929 176.600 0.051 0.000 0.939 107 K CA -0.675 55.639 56.287 0.046 0.000 0.809 107 K CB 1.993 34.503 32.500 0.017 0.000 1.121 107 K HN 0.763 nan 8.250 nan 0.000 0.425 108 T N -0.116 114.467 114.554 0.047 0.000 2.907 108 T HA 0.564 4.913 4.350 -0.002 0.000 0.292 108 T C -0.659 174.073 174.700 0.052 0.000 1.043 108 T CA -1.033 61.092 62.100 0.042 0.000 1.003 108 T CB 2.273 71.176 68.868 0.059 0.000 1.084 108 T HN 0.594 nan 8.240 nan 0.000 0.483 109 R N 0.807 121.333 120.500 0.044 0.000 2.564 109 R HA 0.719 5.058 4.340 -0.002 0.000 0.284 109 R C -1.791 174.545 176.300 0.059 0.000 1.031 109 R CA -0.634 55.502 56.100 0.059 0.000 0.904 109 R CB 1.705 32.031 30.300 0.044 0.000 1.199 109 R HN 1.078 nan 8.270 nan 0.000 0.443 110 A N 3.325 126.197 122.820 0.087 0.000 2.539 110 A HA 0.539 4.858 4.320 -0.002 0.000 0.296 110 A C -1.466 176.169 177.584 0.086 0.000 1.073 110 A CA -0.749 51.335 52.037 0.078 0.000 0.700 110 A CB 2.021 21.078 19.000 0.095 0.000 1.296 110 A HN 0.757 nan 8.150 nan 0.000 0.405 111 E N 0.361 120.586 120.200 0.041 0.000 2.176 111 E HA 0.504 4.853 4.350 -0.002 0.000 0.267 111 E C -1.122 175.439 176.600 -0.066 0.000 0.893 111 E CA -0.758 55.648 56.400 0.009 0.000 0.761 111 E CB 2.258 31.963 29.700 0.009 0.000 1.133 111 E HN 0.738 nan 8.360 nan 0.000 0.409 112 V N 1.157 120.944 119.914 -0.212 0.000 2.444 112 V HA 0.771 4.890 4.120 -0.002 0.000 0.294 112 V C -0.682 175.203 176.094 -0.347 0.000 1.022 112 V CA -0.581 61.531 62.300 -0.314 0.000 0.850 112 V CB 1.016 32.544 31.823 -0.492 0.000 0.992 112 V HN 0.766 nan 8.190 nan 0.000 0.426 113 K N 3.589 123.858 120.400 -0.219 0.000 2.617 113 K HA 0.641 4.960 4.320 -0.002 0.000 0.293 113 K C -1.679 174.839 176.600 -0.137 0.000 1.034 113 K CA -0.922 55.290 56.287 -0.124 0.000 0.884 113 K CB 1.492 33.973 32.500 -0.031 0.000 1.541 113 K HN 0.397 nan 8.250 nan 0.000 0.409 114 F N 1.120 121.050 119.950 -0.033 0.000 2.379 114 F HA 0.314 4.840 4.527 -0.002 0.000 0.332 114 F C 0.205 175.991 175.800 -0.023 0.000 1.096 114 F CA -0.102 57.880 58.000 -0.031 0.000 1.105 114 F CB 1.423 40.390 39.000 -0.054 0.000 1.189 114 F HN 0.328 nan 8.300 nan 0.000 0.515 115 E N 2.464 122.766 120.200 0.169 0.000 2.255 115 E HA 0.396 4.745 4.350 -0.002 0.000 0.245 115 E C 0.536 177.204 176.600 0.114 0.000 0.909 115 E CA -0.018 56.442 56.400 0.099 0.000 0.747 115 E CB 1.155 30.884 29.700 0.049 0.000 1.215 115 E HN 0.816 nan 8.360 nan 0.000 0.424 116 G N 4.495 113.354 108.800 0.097 0.000 2.527 116 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.268 116 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.268 116 G C 0.127 175.092 174.900 0.109 0.000 1.175 116 G CA 0.387 45.525 45.100 0.064 0.000 0.962 116 G HN 0.558 nan 8.290 nan 0.000 0.560 117 D N -0.080 120.381 120.400 0.100 0.000 2.463 117 D HA 0.428 5.067 4.640 -0.002 0.000 0.224 117 D C 0.626 177.080 176.300 0.257 0.000 1.174 117 D CA 0.533 54.623 54.000 0.149 0.000 0.829 117 D CB 0.348 41.168 40.800 0.035 0.000 0.993 117 D HN 0.459 nan 8.370 nan 0.000 0.497 118 T N 1.274 115.959 114.554 0.219 0.000 2.794 118 T HA 0.264 4.613 4.350 -0.002 0.000 0.280 118 T C -0.406 174.279 174.700 -0.025 0.000 0.987 118 T CA -0.806 61.355 62.100 0.100 0.000 0.993 118 T CB 1.554 70.449 68.868 0.044 0.000 0.939 118 T HN 0.105 nan 8.240 nan 0.000 0.449 119 L N 5.563 126.665 121.223 -0.202 0.000 2.281 119 L HA 0.517 4.856 4.340 -0.002 0.000 0.285 119 L C -0.834 175.930 176.870 -0.176 0.000 1.074 119 L CA -0.167 54.381 54.840 -0.488 0.000 0.817 119 L CB 0.532 42.365 42.059 -0.376 0.000 1.168 119 L HN 0.386 nan 8.230 nan 0.000 0.434 120 V N 5.404 125.220 119.914 -0.164 0.000 2.513 120 V HA 0.397 4.516 4.120 -0.002 0.000 0.299 120 V C -0.087 175.971 176.094 -0.060 0.000 1.035 120 V CA -0.843 61.416 62.300 -0.070 0.000 0.889 120 V CB 1.925 33.722 31.823 -0.043 0.000 0.988 120 V HN 0.801 nan 8.190 nan 0.000 0.440 121 N N 4.062 122.757 118.700 -0.008 0.000 2.524 121 N HA 0.387 5.126 4.740 -0.002 0.000 0.261 121 N C -0.721 174.804 175.510 0.024 0.000 0.998 121 N CA -0.510 52.546 53.050 0.009 0.000 0.915 121 N CB 0.997 39.518 38.487 0.057 0.000 1.187 121 N HN 0.593 nan 8.380 nan 0.000 0.507 122 R N 3.559 124.065 120.500 0.011 0.000 2.295 122 R HA 0.558 4.897 4.340 -0.002 0.000 0.324 122 R C -0.442 175.867 176.300 0.015 0.000 0.968 122 R CA -0.571 55.536 56.100 0.012 0.000 0.837 122 R CB 1.181 31.484 30.300 0.004 0.000 1.133 122 R HN 0.511 nan 8.270 nan 0.000 0.450 123 I N 1.244 121.819 120.570 0.008 0.000 2.689 123 I HA 0.338 4.507 4.170 -0.002 0.000 0.299 123 I C -0.097 176.000 176.117 -0.033 0.000 1.059 123 I CA -0.823 60.477 61.300 0.001 0.000 1.055 123 I CB 2.358 40.361 38.000 0.006 0.000 1.243 123 I HN 0.336 nan 8.210 nan 0.000 0.425 124 E N 5.566 125.746 120.200 -0.033 0.000 2.210 124 E HA 0.579 4.928 4.350 -0.002 0.000 0.266 124 E C -1.380 175.179 176.600 -0.069 0.000 0.883 124 E CA -0.753 55.609 56.400 -0.063 0.000 0.761 124 E CB 3.311 32.988 29.700 -0.039 0.000 1.156 124 E HN 0.431 nan 8.360 nan 0.000 0.412 125 L N 2.580 123.728 121.223 -0.126 0.000 2.385 125 L HA 0.507 4.846 4.340 -0.002 0.000 0.273 125 L C -1.186 175.616 176.870 -0.114 0.000 0.990 125 L CA -0.573 54.190 54.840 -0.128 0.000 0.821 125 L CB 1.486 43.418 42.059 -0.211 0.000 1.279 125 L HN 0.341 nan 8.230 nan 0.000 0.412 126 K N 3.473 123.856 120.400 -0.028 0.000 2.426 126 K HA 0.673 4.993 4.320 -0.002 0.000 0.254 126 K C -0.794 175.896 176.600 0.150 0.000 0.936 126 K CA -0.612 55.692 56.287 0.029 0.000 0.801 126 K CB 1.896 34.416 32.500 0.034 0.000 1.139 126 K HN 0.792 nan 8.250 nan 0.000 0.424 127 G N 5.041 113.984 108.800 0.238 0.000 2.417 127 G HA2 0.599 4.558 3.960 -0.002 0.000 0.320 127 G HA3 0.599 4.558 3.960 -0.002 0.000 0.320 127 G C -0.586 174.618 174.900 0.507 0.000 1.204 127 G CA -0.753 44.686 45.100 0.565 0.000 0.923 127 G HN 0.675 nan 8.290 nan 0.000 0.466 128 I N -0.997 119.838 120.570 0.441 0.000 2.828 128 I HA 0.627 4.796 4.170 -0.002 0.000 0.302 128 I C -0.298 175.831 176.117 0.020 0.000 1.101 128 I CA -0.986 60.451 61.300 0.229 0.000 1.031 128 I CB 2.594 40.659 38.000 0.109 0.000 1.231 128 I HN 0.481 nan 8.210 nan 0.000 0.427 129 D N 2.122 122.546 120.400 0.039 0.000 2.907 129 D HA -0.174 4.465 4.640 -0.002 0.000 0.226 129 D C -0.734 175.455 176.300 -0.185 0.000 1.141 129 D CA 0.940 54.898 54.000 -0.070 0.000 0.779 129 D CB -0.668 40.062 40.800 -0.117 0.000 1.095 129 D HN 0.410 nan 8.370 nan 0.000 0.430 130 F N 1.066 121.032 119.950 0.027 0.000 2.399 130 F HA 0.222 4.749 4.527 -0.001 0.000 0.342 130 F C 1.552 177.349 175.800 -0.005 0.000 1.106 130 F CA -0.082 57.913 58.000 -0.009 0.000 1.196 130 F CB 0.710 39.689 39.000 -0.034 0.000 1.163 130 F HN -0.378 nan 8.300 nan 0.000 0.547 131 K N 2.738 123.211 120.400 0.121 0.000 2.379 131 K HA 0.039 4.358 4.320 -0.002 0.000 0.284 131 K C 0.846 177.497 176.600 0.085 0.000 1.044 131 K CA -0.087 56.245 56.287 0.076 0.000 0.974 131 K CB 0.714 33.239 32.500 0.041 0.000 0.962 131 K HN 0.700 nan 8.250 nan 0.000 0.474 132 E N 1.488 121.730 120.200 0.070 0.000 2.267 132 E HA -0.200 4.149 4.350 -0.002 0.000 0.197 132 E C 0.270 176.888 176.600 0.032 0.000 0.998 132 E CA 1.344 57.778 56.400 0.056 0.000 0.830 132 E CB 0.144 29.878 29.700 0.057 0.000 0.751 132 E HN 0.576 nan 8.360 nan 0.000 0.491 133 D N -1.034 119.383 120.400 0.029 0.000 2.501 133 D HA 0.104 4.743 4.640 -0.002 0.000 0.224 133 D C 0.673 176.981 176.300 0.014 0.000 1.202 133 D CA -0.209 53.801 54.000 0.018 0.000 0.829 133 D CB -0.079 40.733 40.800 0.019 0.000 1.023 133 D HN 0.010 nan 8.370 nan 0.000 0.499 134 G N 0.227 109.037 108.800 0.017 0.000 2.588 134 G HA2 0.019 3.978 3.960 -0.002 0.000 0.278 134 G HA3 0.019 3.978 3.960 -0.002 0.000 0.278 134 G C 0.917 175.808 174.900 -0.015 0.000 1.307 134 G CA -0.553 44.555 45.100 0.014 0.000 1.016 134 G HN -0.025 nan 8.290 nan 0.000 0.503 135 N N -0.783 117.905 118.700 -0.020 0.000 2.309 135 N HA -0.100 4.639 4.740 -0.002 0.000 0.182 135 N C 2.021 177.447 175.510 -0.140 0.000 1.018 135 N CA 0.687 53.707 53.050 -0.050 0.000 0.876 135 N CB -0.076 38.402 38.487 -0.016 0.000 0.972 135 N HN 0.318 nan 8.380 nan 0.000 0.434 136 I N 0.927 121.379 120.570 -0.198 0.000 2.188 136 I HA -0.082 4.087 4.170 -0.002 0.000 0.237 136 I C 2.219 178.065 176.117 -0.451 0.000 1.073 136 I CA 0.738 61.807 61.300 -0.384 0.000 1.359 136 I CB -0.663 37.020 38.000 -0.527 0.000 1.083 136 I HN -0.016 nan 8.210 nan 0.000 0.412 137 L N 0.124 121.164 121.223 -0.305 0.000 2.291 137 L HA -0.034 4.305 4.340 -0.002 0.000 0.214 137 L C 2.137 178.908 176.870 -0.166 0.000 1.120 137 L CA 1.049 55.725 54.840 -0.273 0.000 0.799 137 L CB -0.854 41.134 42.059 -0.118 0.000 0.925 137 L HN 0.397 nan 8.230 nan 0.000 0.446 138 G N -2.747 105.985 108.800 -0.113 0.000 2.985 138 G HA2 -0.076 3.884 3.960 -0.002 0.000 0.209 138 G HA3 -0.076 3.884 3.960 -0.002 0.000 0.209 138 G C 0.342 175.270 174.900 0.047 0.000 1.165 138 G CA -0.279 44.815 45.100 -0.011 0.000 0.776 138 G HN 0.534 nan 8.290 nan 0.000 0.541 139 H N -0.342 118.671 119.070 -0.094 0.000 2.592 139 H HA -0.120 4.435 4.556 -0.002 0.000 0.323 139 H C 0.745 176.043 175.328 -0.051 0.000 1.117 139 H CA 1.268 57.265 56.048 -0.084 0.000 1.120 139 H CB -1.020 28.691 29.762 -0.086 0.000 1.561 139 H HN 0.487 nan 8.280 nan 0.000 0.409 140 K N 0.560 120.964 120.400 0.005 0.000 2.372 140 K HA 0.258 4.577 4.320 -0.002 0.000 0.200 140 K C 0.783 177.397 176.600 0.023 0.000 1.022 140 K CA -0.011 56.289 56.287 0.020 0.000 1.125 140 K CB 0.931 33.436 32.500 0.009 0.000 0.855 140 K HN 0.172 nan 8.250 nan 0.000 0.524 141 L N 1.898 123.127 121.223 0.010 0.000 2.326 141 L HA 0.198 4.537 4.340 -0.002 0.000 0.278 141 L C 0.424 177.341 176.870 0.077 0.000 1.092 141 L CA -0.541 54.316 54.840 0.028 0.000 0.810 141 L CB 0.868 42.908 42.059 -0.030 0.000 1.153 141 L HN 0.084 nan 8.230 nan 0.000 0.439 142 E N 0.834 121.089 120.200 0.091 0.000 2.408 142 E HA -0.053 4.296 4.350 -0.002 0.000 0.259 142 E C -1.030 175.676 176.600 0.176 0.000 1.110 142 E CA -0.118 56.355 56.400 0.122 0.000 0.929 142 E CB 0.642 30.401 29.700 0.099 0.000 0.971 142 E HN 0.353 nan 8.360 nan 0.000 0.438 143 Y N 4.231 124.569 120.300 0.062 0.000 2.724 143 Y HA 0.119 4.668 4.550 -0.002 0.000 0.332 143 Y C -0.847 175.115 175.900 0.104 0.000 1.276 143 Y CA -0.332 57.813 58.100 0.075 0.000 1.597 143 Y CB -0.800 37.686 38.460 0.042 0.000 1.584 143 Y HN 0.487 nan 8.280 nan 0.000 0.478 144 N N 1.053 119.746 118.700 -0.012 0.000 3.308 144 N HA 0.378 5.117 4.740 -0.002 0.000 0.276 144 N C -2.350 173.249 175.510 0.148 0.000 1.533 144 N CA -1.013 52.045 53.050 0.014 0.000 0.878 144 N CB 1.327 39.850 38.487 0.059 0.000 1.566 144 N HN 0.141 nan 8.380 nan 0.000 0.546 145 Y N -0.872 119.426 120.300 -0.003 0.000 2.558 145 Y HA 0.484 5.033 4.550 -0.001 0.000 0.333 145 Y C -1.314 174.604 175.900 0.030 0.000 1.125 145 Y CA -0.735 57.396 58.100 0.053 0.000 1.039 145 Y CB 1.809 40.292 38.460 0.039 0.000 1.331 145 Y HN 0.589 nan 8.280 nan 0.000 0.456 146 N N 1.046 119.675 118.700 -0.120 0.000 2.476 146 N HA 0.424 5.163 4.740 -0.002 0.000 0.276 146 N C -1.130 174.226 175.510 -0.256 0.000 1.204 146 N CA -0.497 52.433 53.050 -0.200 0.000 0.974 146 N CB 1.671 39.942 38.487 -0.359 0.000 1.204 146 N HN 0.485 nan 8.380 nan 0.000 0.543 147 S N -0.200 115.301 115.700 -0.330 0.000 2.554 147 S HA 0.405 4.874 4.470 -0.002 0.000 0.278 147 S C -0.666 173.630 174.600 -0.507 0.000 1.242 147 S CA -0.393 57.666 58.200 -0.234 0.000 1.051 147 S CB 0.410 63.545 63.200 -0.108 0.000 0.986 147 S HN 0.457 nan 8.310 nan 0.000 0.502 148 H N 0.395 119.454 119.070 -0.019 0.000 2.985 148 H HA 0.445 5.000 4.556 -0.002 0.000 0.360 148 H C -0.713 174.546 175.328 -0.115 0.000 1.221 148 H CA -0.767 55.244 56.048 -0.062 0.000 1.121 148 H CB 1.274 30.994 29.762 -0.070 0.000 1.854 148 H HN 0.550 nan 8.280 nan 0.000 0.551 149 N N 0.169 118.854 118.700 -0.025 0.000 2.372 149 N HA 0.467 5.206 4.740 -0.002 0.000 0.291 149 N C -1.450 173.817 175.510 -0.405 0.000 1.024 149 N CA -0.588 52.308 53.050 -0.256 0.000 0.873 149 N CB 2.118 40.331 38.487 -0.456 0.000 1.206 149 N HN 0.054 nan 8.380 nan 0.000 0.486 150 V N 3.378 123.002 119.914 -0.483 0.000 2.357 150 V HA 0.280 4.400 4.120 -0.002 0.000 0.284 150 V C -1.007 174.846 176.094 -0.401 0.000 1.018 150 V CA -0.624 61.387 62.300 -0.482 0.000 0.841 150 V CB 0.186 31.644 31.823 -0.609 0.000 0.991 150 V HN 0.575 nan 8.190 nan 0.000 0.437 151 Y N 5.167 125.508 120.300 0.068 0.000 2.327 151 Y HA 0.605 5.155 4.550 -0.001 0.000 0.336 151 Y C 0.312 176.216 175.900 0.005 0.000 1.035 151 Y CA -0.455 57.673 58.100 0.047 0.000 1.165 151 Y CB 1.054 39.535 38.460 0.035 0.000 1.181 151 Y HN 0.441 nan 8.280 nan 0.000 0.494 152 I N 5.663 126.226 120.570 -0.012 0.000 2.474 152 I HA 0.538 4.707 4.170 -0.002 0.000 0.294 152 I C -0.387 175.677 176.117 -0.087 0.000 1.005 152 I CA -0.861 60.377 61.300 -0.104 0.000 1.113 152 I CB 1.516 39.330 38.000 -0.310 0.000 1.289 152 I HN 0.617 nan 8.210 nan 0.000 0.436 153 M N 4.361 123.932 119.600 -0.047 0.000 2.531 153 M HA 0.828 5.307 4.480 -0.002 0.000 0.286 153 M C -1.191 175.073 176.300 -0.060 0.000 1.232 153 M CA -0.748 54.536 55.300 -0.025 0.000 0.877 153 M CB 2.112 34.716 32.600 0.008 0.000 1.726 153 M HN 0.475 nan 8.290 nan 0.000 0.463 154 A N 0.988 123.784 122.820 -0.040 0.000 2.407 154 A HA 0.406 4.725 4.320 -0.002 0.000 0.248 154 A C -0.659 176.887 177.584 -0.064 0.000 1.082 154 A CA -0.054 51.943 52.037 -0.067 0.000 0.785 154 A CB 0.187 19.176 19.000 -0.018 0.000 1.020 154 A HN 0.848 nan 8.150 nan 0.000 0.489 155 D N 1.414 121.759 120.400 -0.091 0.000 2.404 155 D HA 0.229 4.868 4.640 -0.002 0.000 0.267 155 D C 0.630 176.903 176.300 -0.044 0.000 1.194 155 D CA -0.326 53.639 54.000 -0.059 0.000 0.910 155 D CB 0.547 41.304 40.800 -0.070 0.000 1.090 155 D HN 0.549 nan 8.370 nan 0.000 0.511 156 K N 1.063 121.450 120.400 -0.021 0.000 2.097 156 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 156 K C 2.115 178.716 176.600 0.000 0.000 1.049 156 K CA 1.107 57.391 56.287 -0.005 0.000 0.933 156 K CB 0.245 32.748 32.500 0.004 0.000 0.717 156 K HN 0.480 nan 8.250 nan 0.000 0.442 157 Q N 1.158 120.958 119.800 -0.001 0.000 2.124 157 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 157 Q C 1.003 177.007 176.000 0.006 0.000 0.977 157 Q CA 1.446 57.251 55.803 0.004 0.000 0.850 157 Q CB -0.230 28.510 28.738 0.003 0.000 0.901 157 Q HN 0.280 nan 8.270 nan 0.000 0.429 158 K N 0.704 121.104 120.400 -0.001 0.000 2.404 158 K HA 0.050 4.369 4.320 -0.002 0.000 0.194 158 K C 0.008 176.613 176.600 0.009 0.000 1.023 158 K CA 0.228 56.517 56.287 0.003 0.000 1.094 158 K CB 0.005 32.501 32.500 -0.007 0.000 0.841 158 K HN 0.145 nan 8.250 nan 0.000 0.523 159 N N 0.767 119.472 118.700 0.008 0.000 2.727 159 N HA -0.177 4.562 4.740 -0.002 0.000 0.249 159 N C -0.498 175.030 175.510 0.029 0.000 1.048 159 N CA 1.017 54.087 53.050 0.033 0.000 0.714 159 N CB -0.956 37.565 38.487 0.058 0.000 0.959 159 N HN 0.481 nan 8.380 nan 0.000 0.544 160 G N -1.105 107.640 108.800 -0.092 0.000 2.976 160 G HA2 0.729 4.688 3.960 -0.002 0.000 0.276 160 G HA3 0.729 4.688 3.960 -0.002 0.000 0.276 160 G C -0.675 173.926 174.900 -0.499 0.000 1.207 160 G CA -0.297 44.608 45.100 -0.326 0.000 0.803 160 G HN 0.614 nan 8.290 nan 0.000 0.572 161 I N -2.586 117.599 120.570 -0.641 0.000 3.074 161 I HA 0.781 4.950 4.170 -0.002 0.000 0.310 161 I C -1.360 174.609 176.117 -0.247 0.000 1.153 161 I CA -1.271 59.749 61.300 -0.466 0.000 0.993 161 I CB 2.635 40.229 38.000 -0.676 0.000 1.237 161 I HN 0.333 nan 8.210 nan 0.000 0.443 162 K N 2.843 123.168 120.400 -0.124 0.000 2.316 162 K HA 0.807 5.126 4.320 -0.002 0.000 0.251 162 K C -1.455 175.159 176.600 0.023 0.000 0.934 162 K CA -0.914 55.363 56.287 -0.018 0.000 0.802 162 K CB 3.057 35.570 32.500 0.021 0.000 1.171 162 K HN 0.442 nan 8.250 nan 0.000 0.426 163 V N 2.353 122.323 119.914 0.094 0.000 2.789 163 V HA 0.471 4.590 4.120 -0.002 0.000 0.311 163 V C -0.877 175.323 176.094 0.178 0.000 1.073 163 V CA -0.932 61.469 62.300 0.168 0.000 0.921 163 V CB 1.954 33.924 31.823 0.246 0.000 1.009 163 V HN 1.026 nan 8.190 nan 0.000 0.426 164 N N 3.080 121.917 118.700 0.227 0.000 2.331 164 N HA 0.716 5.455 4.740 -0.002 0.000 0.280 164 N C -1.417 174.250 175.510 0.261 0.000 1.155 164 N CA -0.412 52.645 53.050 0.013 0.000 0.822 164 N CB 3.242 41.610 38.487 -0.199 0.000 1.619 164 N HN 0.623 nan 8.380 nan 0.000 0.476 165 F N -1.964 117.923 119.950 -0.104 0.000 2.842 165 F HA 0.564 5.090 4.527 -0.002 0.000 0.319 165 F C -1.685 174.047 175.800 -0.114 0.000 1.159 165 F CA -1.020 56.955 58.000 -0.042 0.000 0.902 165 F CB 1.118 40.076 39.000 -0.070 0.000 1.311 165 F HN 0.325 nan 8.300 nan 0.000 0.453 166 K N 1.984 122.440 120.400 0.093 0.000 2.345 166 K HA 0.631 4.950 4.320 -0.002 0.000 0.255 166 K C -1.431 175.119 176.600 -0.084 0.000 0.934 166 K CA -0.853 55.410 56.287 -0.039 0.000 0.801 166 K CB 2.317 34.810 32.500 -0.011 0.000 1.137 166 K HN 0.442 nan 8.250 nan 0.000 0.424 167 I N 3.230 123.663 120.570 -0.228 0.000 2.392 167 I HA 0.287 4.456 4.170 -0.002 0.000 0.295 167 I C 0.168 176.101 176.117 -0.306 0.000 0.985 167 I CA -0.673 60.305 61.300 -0.536 0.000 1.221 167 I CB 1.368 39.012 38.000 -0.595 0.000 1.366 167 I HN 0.457 nan 8.210 nan 0.000 0.467 168 R N 5.771 126.214 120.500 -0.095 0.000 2.246 168 R HA 0.377 4.716 4.340 -0.002 0.000 0.332 168 R C -0.736 175.469 176.300 -0.159 0.000 0.974 168 R CA -0.695 55.373 56.100 -0.052 0.000 0.837 168 R CB 1.032 31.357 30.300 0.042 0.000 1.145 168 R HN 0.477 nan 8.270 nan 0.000 0.467 169 H N 2.356 121.433 119.070 0.011 0.000 2.552 169 H HA 0.166 4.721 4.556 -0.002 0.000 0.311 169 H C -0.098 175.237 175.328 0.011 0.000 1.071 169 H CA -0.527 55.514 56.048 -0.011 0.000 1.307 169 H CB 1.043 30.843 29.762 0.064 0.000 1.416 169 H HN 0.488 nan 8.280 nan 0.000 0.464 170 N N 3.553 122.320 118.700 0.112 0.000 2.483 170 N HA 0.114 4.853 4.740 -0.002 0.000 0.264 170 N C 0.034 175.596 175.510 0.087 0.000 1.197 170 N CA -0.049 53.047 53.050 0.078 0.000 0.927 170 N CB 1.225 39.743 38.487 0.052 0.000 1.065 170 N HN 0.377 nan 8.380 nan 0.000 0.461 171 I N 1.319 121.932 120.570 0.070 0.000 2.577 171 I HA 0.038 4.208 4.170 -0.002 0.000 0.305 171 I C 1.531 177.677 176.117 0.048 0.000 0.986 171 I CA -0.435 60.901 61.300 0.059 0.000 1.189 171 I CB 1.513 39.545 38.000 0.054 0.000 1.355 171 I HN 0.577 nan 8.210 nan 0.000 0.476 172 E N 1.642 121.869 120.200 0.044 0.000 2.219 172 E HA -0.261 4.088 4.350 -0.002 0.000 0.198 172 E C 0.733 177.353 176.600 0.032 0.000 0.998 172 E CA 1.470 57.894 56.400 0.040 0.000 0.818 172 E CB 0.045 29.767 29.700 0.036 0.000 0.741 172 E HN 0.676 nan 8.360 nan 0.000 0.477 173 D N -1.871 118.547 120.400 0.030 0.000 2.328 173 D HA 0.055 4.694 4.640 -0.002 0.000 0.226 173 D C 1.198 177.512 176.300 0.024 0.000 1.066 173 D CA 0.699 54.714 54.000 0.024 0.000 0.861 173 D CB 0.408 41.221 40.800 0.022 0.000 0.912 173 D HN 0.187 nan 8.370 nan 0.000 0.521 174 G N -0.759 108.057 108.800 0.028 0.000 2.234 174 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.235 174 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.235 174 G C 0.571 175.486 174.900 0.026 0.000 0.997 174 G CA 0.303 45.417 45.100 0.025 0.000 0.623 174 G HN 0.596 nan 8.290 nan 0.000 0.514 175 S N -1.202 114.515 115.700 0.029 0.000 2.596 175 S HA 0.698 5.167 4.470 -0.002 0.000 0.262 175 S C 0.306 174.931 174.600 0.040 0.000 1.218 175 S CA 0.497 58.715 58.200 0.031 0.000 0.998 175 S CB 1.204 64.423 63.200 0.030 0.000 1.060 175 S HN 0.997 nan 8.310 nan 0.000 0.552 176 V N 1.555 121.497 119.914 0.046 0.000 2.789 176 V HA 0.491 4.610 4.120 -0.002 0.000 0.311 176 V C -1.045 175.099 176.094 0.083 0.000 1.073 176 V CA -0.654 61.683 62.300 0.061 0.000 0.921 176 V CB 1.931 33.780 31.823 0.043 0.000 1.009 176 V HN 0.849 nan 8.190 nan 0.000 0.426 177 Q N 3.758 123.636 119.800 0.130 0.000 2.348 177 Q HA 0.606 4.945 4.340 -0.002 0.000 0.265 177 Q C -1.515 174.601 176.000 0.193 0.000 0.998 177 Q CA -0.183 55.725 55.803 0.176 0.000 0.831 177 Q CB 1.424 30.299 28.738 0.228 0.000 1.251 177 Q HN 0.691 nan 8.270 nan 0.000 0.456 178 L N 2.588 123.889 121.223 0.129 0.000 2.350 178 L HA 0.806 5.145 4.340 -0.002 0.000 0.275 178 L C -0.246 176.654 176.870 0.049 0.000 1.099 178 L CA -0.949 53.928 54.840 0.062 0.000 0.808 178 L CB 1.371 43.445 42.059 0.025 0.000 1.149 178 L HN 0.799 nan 8.230 nan 0.000 0.442 179 A N 2.483 125.264 122.820 -0.065 0.000 2.466 179 A HA 0.352 4.671 4.320 -0.002 0.000 0.291 179 A C -0.850 176.650 177.584 -0.140 0.000 1.234 179 A CA -0.690 51.175 52.037 -0.286 0.000 0.752 179 A CB 0.427 19.194 19.000 -0.389 0.000 1.153 179 A HN 0.675 nan 8.150 nan 0.000 0.458 180 D N 1.783 122.109 120.400 -0.123 0.000 2.312 180 D HA 0.275 4.914 4.640 -0.002 0.000 0.252 180 D C -0.731 175.485 176.300 -0.139 0.000 1.150 180 D CA 0.641 54.593 54.000 -0.079 0.000 0.870 180 D CB 0.760 41.582 40.800 0.038 0.000 1.153 180 D HN 0.579 nan 8.370 nan 0.000 0.457 181 H N 1.543 120.265 119.070 -0.580 0.000 2.476 181 H HA 0.302 4.857 4.556 -0.002 0.000 0.328 181 H C -0.859 174.055 175.328 -0.689 0.000 1.073 181 H CA -0.244 55.396 56.048 -0.680 0.000 1.229 181 H CB 0.661 29.559 29.762 -1.440 0.000 1.432 181 H HN 0.306 nan 8.280 nan 0.000 0.477 182 Y N 1.465 121.728 120.300 -0.060 0.000 2.376 182 Y HA 0.352 4.901 4.550 -0.002 0.000 0.340 182 Y C -0.035 175.882 175.900 0.029 0.000 0.965 182 Y CA -0.604 57.506 58.100 0.017 0.000 1.078 182 Y CB 1.881 40.400 38.460 0.097 0.000 1.193 182 Y HN 0.538 nan 8.280 nan 0.000 0.452 183 Q N 2.785 122.689 119.800 0.172 0.000 2.389 183 Q HA 0.493 4.832 4.340 -0.002 0.000 0.277 183 Q C -1.869 174.210 176.000 0.132 0.000 1.082 183 Q CA -0.931 54.971 55.803 0.164 0.000 0.810 183 Q CB 2.633 31.504 28.738 0.223 0.000 1.374 183 Q HN 0.784 nan 8.270 nan 0.000 0.422 184 Q N 2.262 122.127 119.800 0.109 0.000 2.305 184 Q HA 0.483 4.822 4.340 -0.002 0.000 0.271 184 Q C -1.808 174.223 176.000 0.051 0.000 1.046 184 Q CA -0.603 55.232 55.803 0.052 0.000 0.798 184 Q CB 1.760 30.530 28.738 0.055 0.000 1.286 184 Q HN 0.654 nan 8.270 nan 0.000 0.435 185 N N 1.125 119.794 118.700 -0.050 0.000 2.296 185 N HA 0.560 5.299 4.740 -0.002 0.000 0.294 185 N C -1.598 173.875 175.510 -0.061 0.000 1.033 185 N CA -0.344 52.693 53.050 -0.022 0.000 0.839 185 N CB 2.237 40.628 38.487 -0.160 0.000 1.395 185 N HN 0.583 nan 8.380 nan 0.000 0.479 186 T N -1.612 113.037 114.554 0.158 0.000 2.906 186 T HA 0.697 5.046 4.350 -0.002 0.000 0.295 186 T C -3.027 171.877 174.700 0.339 0.000 1.061 186 T CA -2.256 59.958 62.100 0.190 0.000 1.000 186 T CB 2.183 71.123 68.868 0.118 0.000 1.103 186 T HN 0.066 nan 8.240 nan 0.000 0.486 187 P HA 0.454 nan 4.420 nan 0.000 0.277 187 P C 0.484 177.892 177.300 0.180 0.000 1.240 187 P CA -0.686 62.573 63.100 0.264 0.000 0.798 187 P CB 0.842 32.655 31.700 0.188 0.000 0.979 188 I N 0.343 121.006 120.570 0.155 0.000 2.429 188 I HA 0.039 4.208 4.170 -0.002 0.000 0.247 188 I C 1.618 177.781 176.117 0.076 0.000 1.099 188 I CA 0.858 62.221 61.300 0.105 0.000 1.422 188 I CB -0.595 37.456 38.000 0.085 0.000 1.112 188 I HN 0.452 nan 8.210 nan 0.000 0.430 189 G N -0.227 108.613 108.800 0.068 0.000 2.611 189 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.273 189 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.273 189 G C 0.005 174.934 174.900 0.047 0.000 1.305 189 G CA 0.084 45.212 45.100 0.048 0.000 1.010 189 G HN 0.169 nan 8.290 nan 0.000 0.509 190 D N -1.633 118.787 120.400 0.034 0.000 2.389 190 D HA 0.173 4.812 4.640 -0.002 0.000 0.206 190 D C 1.748 178.064 176.300 0.027 0.000 1.055 190 D CA 0.545 54.565 54.000 0.033 0.000 0.856 190 D CB -0.134 40.682 40.800 0.026 0.000 0.957 190 D HN 0.519 nan 8.370 nan 0.000 0.509 191 G N 0.763 109.575 108.800 0.020 0.000 2.794 191 G HA2 0.228 4.187 3.960 -0.002 0.000 0.249 191 G HA3 0.228 4.187 3.960 -0.002 0.000 0.249 191 G C -2.144 172.763 174.900 0.012 0.000 1.236 191 G CA -0.742 44.364 45.100 0.011 0.000 0.880 191 G HN 0.105 nan 8.290 nan 0.000 0.586 192 P HA 0.443 nan 4.420 nan 0.000 0.276 192 P C -0.331 176.961 177.300 -0.013 0.000 1.244 192 P CA -0.491 62.611 63.100 0.003 0.000 0.801 192 P CB 1.443 33.140 31.700 -0.004 0.000 1.006 193 V N -1.466 118.448 119.914 0.001 0.000 3.078 193 V HA 0.532 4.651 4.120 -0.002 0.000 0.311 193 V C -0.974 175.126 176.094 0.009 0.000 1.138 193 V CA -1.186 61.092 62.300 -0.036 0.000 1.007 193 V CB 1.772 33.593 31.823 -0.004 0.000 1.045 193 V HN 0.122 nan 8.190 nan 0.000 0.432 194 L N 2.805 124.014 121.223 -0.023 0.000 2.290 194 L HA 0.530 4.869 4.340 -0.002 0.000 0.284 194 L C -0.158 176.782 176.870 0.117 0.000 1.078 194 L CA -0.024 54.819 54.840 0.005 0.000 0.815 194 L CB 0.656 42.670 42.059 -0.076 0.000 1.162 194 L HN 0.588 nan 8.230 nan 0.000 0.435 195 L N 6.920 128.204 121.223 0.102 0.000 2.265 195 L HA 0.471 4.810 4.340 -0.002 0.000 0.289 195 L C -1.849 175.098 176.870 0.127 0.000 1.033 195 L CA -1.660 53.241 54.840 0.101 0.000 0.814 195 L CB 1.412 43.508 42.059 0.062 0.000 1.203 195 L HN 0.481 nan 8.230 nan 0.000 0.423 196 P HA 0.193 nan 4.420 nan 0.000 0.276 196 P C -1.094 176.296 177.300 0.150 0.000 1.244 196 P CA -0.536 62.720 63.100 0.260 0.000 0.801 196 P CB 1.311 33.219 31.700 0.346 0.000 1.006 197 D N 0.501 120.898 120.400 -0.005 0.000 2.348 197 D HA 0.156 4.795 4.640 -0.002 0.000 0.249 197 D C 0.257 176.559 176.300 0.005 0.000 1.110 197 D CA -0.104 53.852 54.000 -0.072 0.000 0.967 197 D CB 0.258 40.934 40.800 -0.207 0.000 1.139 197 D HN 0.267 nan 8.370 nan 0.000 0.466 198 N N 1.844 120.567 118.700 0.039 0.000 2.412 198 N HA 0.043 4.782 4.740 -0.002 0.000 0.254 198 N C 0.237 175.847 175.510 0.167 0.000 1.232 198 N CA 0.529 53.632 53.050 0.087 0.000 0.880 198 N CB 0.303 38.837 38.487 0.079 0.000 1.076 198 N HN 0.517 nan 8.380 nan 0.000 0.458 199 H N -0.873 118.228 119.070 0.050 0.000 2.883 199 H HA 0.394 4.949 4.556 -0.002 0.000 0.277 199 H C -1.326 174.069 175.328 0.112 0.000 1.451 199 H CA -0.853 55.215 56.048 0.034 0.000 1.157 199 H CB 0.761 30.457 29.762 -0.111 0.000 1.851 199 H HN 0.545 nan 8.280 nan 0.000 0.566 200 Y N -0.494 119.766 120.300 -0.068 0.000 2.644 200 Y HA 0.719 5.268 4.550 -0.002 0.000 0.338 200 Y C -1.757 174.027 175.900 -0.194 0.000 1.119 200 Y CA -1.450 56.477 58.100 -0.290 0.000 1.060 200 Y CB 1.538 39.675 38.460 -0.538 0.000 1.294 200 Y HN 0.518 nan 8.280 nan 0.000 0.472 201 L N 2.325 123.463 121.223 -0.143 0.000 2.329 201 L HA 0.582 4.921 4.340 -0.002 0.000 0.279 201 L C -0.230 176.608 176.870 -0.053 0.000 1.014 201 L CA -0.995 53.743 54.840 -0.170 0.000 0.814 201 L CB 2.088 44.047 42.059 -0.166 0.000 1.257 201 L HN 0.800 nan 8.230 nan 0.000 0.424 202 S N 1.638 117.319 115.700 -0.031 0.000 2.442 202 S HA 0.642 5.111 4.470 -0.002 0.000 0.297 202 S C -0.273 174.327 174.600 0.001 0.000 1.131 202 S CA -0.457 57.768 58.200 0.042 0.000 1.092 202 S CB 0.741 63.998 63.200 0.095 0.000 0.998 202 S HN 0.685 nan 8.310 nan 0.000 0.478 203 T N 2.398 116.955 114.554 0.006 0.000 2.876 203 T HA 0.700 5.049 4.350 -0.002 0.000 0.289 203 T C -1.038 173.705 174.700 0.073 0.000 1.014 203 T CA -0.897 61.220 62.100 0.027 0.000 0.986 203 T CB 1.530 70.392 68.868 -0.010 0.000 1.021 203 T HN 0.763 nan 8.240 nan 0.000 0.458 204 Q N 1.098 120.963 119.800 0.109 0.000 2.359 204 Q HA 0.755 5.094 4.340 -0.002 0.000 0.274 204 Q C -1.585 174.496 176.000 0.135 0.000 1.074 204 Q CA -1.029 54.853 55.803 0.132 0.000 0.810 204 Q CB 2.256 31.077 28.738 0.139 0.000 1.342 204 Q HN 0.632 nan 8.270 nan 0.000 0.427 205 S N 0.350 116.128 115.700 0.129 0.000 2.546 205 S HA 0.902 5.371 4.470 -0.002 0.000 0.274 205 S C -1.470 173.174 174.600 0.073 0.000 1.121 205 S CA -0.679 57.548 58.200 0.045 0.000 0.887 205 S CB 1.929 65.058 63.200 -0.117 0.000 1.094 205 S HN 0.856 nan 8.310 nan 0.000 0.474 206 A N 2.350 125.190 122.820 0.032 0.000 2.374 206 A HA 0.791 5.111 4.320 -0.002 0.000 0.305 206 A C -1.147 176.431 177.584 -0.010 0.000 1.053 206 A CA -0.645 51.415 52.037 0.039 0.000 0.726 206 A CB 0.702 19.745 19.000 0.073 0.000 1.229 206 A HN 0.744 nan 8.150 nan 0.000 0.431 207 L N 2.318 123.507 121.223 -0.058 0.000 2.325 207 L HA 0.759 5.098 4.340 -0.002 0.000 0.278 207 L C 0.511 177.400 176.870 0.031 0.000 1.023 207 L CA -0.419 54.338 54.840 -0.138 0.000 0.811 207 L CB 1.839 43.561 42.059 -0.560 0.000 1.249 207 L HN 0.937 nan 8.230 nan 0.000 0.431 208 S N 1.617 117.432 115.700 0.191 0.000 2.776 208 S HA 0.760 5.229 4.470 -0.002 0.000 0.292 208 S C -1.131 173.661 174.600 0.321 0.000 1.187 208 S CA -0.991 57.380 58.200 0.284 0.000 0.834 208 S CB 2.613 65.907 63.200 0.157 0.000 1.199 208 S HN 0.420 nan 8.310 nan 0.000 0.514 209 K N 0.590 121.121 120.400 0.218 0.000 2.375 209 K HA 0.552 4.871 4.320 -0.002 0.000 0.249 209 K C -1.929 174.832 176.600 0.268 0.000 0.942 209 K CA -0.497 55.921 56.287 0.218 0.000 0.806 209 K CB 1.706 34.238 32.500 0.053 0.000 1.227 209 K HN 0.692 nan 8.250 nan 0.000 0.430 210 D N 3.921 124.570 120.400 0.416 0.000 2.339 210 D HA 0.138 4.777 4.640 -0.002 0.000 0.241 210 D C -1.501 174.825 176.300 0.043 0.000 1.183 210 D CA -2.152 51.910 54.000 0.103 0.000 0.859 210 D CB 1.244 41.990 40.800 -0.090 0.000 1.067 210 D HN 0.236 nan 8.370 nan 0.000 0.484 211 P HA -0.144 nan 4.420 nan 0.000 0.218 211 P C 0.415 177.706 177.300 -0.014 0.000 1.146 211 P CA 0.837 63.949 63.100 0.019 0.000 0.813 211 P CB 0.464 32.175 31.700 0.018 0.000 0.778 212 N N -0.300 118.374 118.700 -0.044 0.000 2.336 212 N HA -0.003 4.736 4.740 -0.002 0.000 0.189 212 N C 0.436 175.886 175.510 -0.100 0.000 1.113 212 N CA 0.339 53.354 53.050 -0.058 0.000 0.858 212 N CB -0.015 38.441 38.487 -0.053 0.000 0.970 212 N HN 0.269 nan 8.380 nan 0.000 0.471 213 E N 1.412 121.506 120.200 -0.177 0.000 2.167 213 E HA 0.148 4.497 4.350 -0.002 0.000 0.284 213 E C 0.542 177.043 176.600 -0.166 0.000 1.016 213 E CA -0.243 55.988 56.400 -0.281 0.000 0.817 213 E CB 0.710 29.980 29.700 -0.718 0.000 1.080 213 E HN -0.227 nan 8.360 nan 0.000 0.397 214 K N 3.387 123.732 120.400 -0.091 0.000 2.323 214 K HA 0.149 4.468 4.320 -0.002 0.000 0.197 214 K C 0.242 176.846 176.600 0.007 0.000 1.043 214 K CA 0.321 56.591 56.287 -0.028 0.000 0.997 214 K CB 0.099 32.585 32.500 -0.024 0.000 0.807 214 K HN 0.424 nan 8.250 nan 0.000 0.497 215 R N 1.529 122.029 120.500 0.000 0.000 2.615 215 R HA 0.072 4.411 4.340 -0.002 0.000 0.270 215 R C 0.053 176.449 176.300 0.161 0.000 1.081 215 R CA -0.552 55.580 56.100 0.053 0.000 1.154 215 R CB 0.270 30.594 30.300 0.039 0.000 1.063 215 R HN -0.064 nan 8.270 nan 0.000 0.519 216 D N 1.783 122.256 120.400 0.122 0.000 2.417 216 D HA 0.012 4.651 4.640 -0.002 0.000 0.250 216 D C -0.451 175.958 176.300 0.181 0.000 1.166 216 D CA 0.655 54.719 54.000 0.106 0.000 0.881 216 D CB 0.398 41.215 40.800 0.029 0.000 1.164 216 D HN 0.564 nan 8.370 nan 0.000 0.467 217 H N 1.274 120.365 119.070 0.034 0.000 2.902 217 H HA 0.503 5.059 4.556 -0.001 0.000 0.297 217 H C -1.627 173.786 175.328 0.143 0.000 1.406 217 H CA -1.103 55.001 56.048 0.094 0.000 1.134 217 H CB 0.827 30.632 29.762 0.071 0.000 1.833 217 H HN 0.441 nan 8.280 nan 0.000 0.527 218 M N 1.935 121.580 119.600 0.076 0.000 2.322 218 M HA 0.505 4.984 4.480 -0.002 0.000 0.285 218 M C -2.152 174.322 176.300 0.289 0.000 1.119 218 M CA -0.698 54.711 55.300 0.181 0.000 0.953 218 M CB 2.222 34.994 32.600 0.287 0.000 1.701 218 M HN 0.364 nan 8.290 nan 0.000 0.479 219 V N 4.751 124.813 119.914 0.247 0.000 2.483 219 V HA 0.710 4.829 4.120 -0.002 0.000 0.295 219 V C -0.981 175.189 176.094 0.126 0.000 1.035 219 V CA -0.715 61.685 62.300 0.166 0.000 0.896 219 V CB 1.686 33.599 31.823 0.151 0.000 0.986 219 V HN 0.798 nan 8.190 nan 0.000 0.447 220 L N 5.591 126.857 121.223 0.072 0.000 2.436 220 L HA 0.786 5.125 4.340 -0.002 0.000 0.268 220 L C -1.402 175.448 176.870 -0.034 0.000 0.974 220 L CA -0.438 54.426 54.840 0.040 0.000 0.826 220 L CB 1.827 43.971 42.059 0.141 0.000 1.291 220 L HN 0.612 nan 8.230 nan 0.000 0.406 221 L N 4.022 125.210 121.223 -0.057 0.000 2.356 221 L HA 0.722 5.061 4.340 -0.002 0.000 0.277 221 L C -1.085 175.681 176.870 -0.173 0.000 0.996 221 L CA 0.165 54.927 54.840 -0.129 0.000 0.822 221 L CB 1.652 43.678 42.059 -0.056 0.000 1.256 221 L HN 0.836 nan 8.230 nan 0.000 0.413 222 E N 3.680 123.677 120.200 -0.338 0.000 2.331 222 E HA 0.504 4.853 4.350 -0.002 0.000 0.275 222 E C -1.952 174.337 176.600 -0.519 0.000 0.895 222 E CA -0.604 55.630 56.400 -0.277 0.000 0.753 222 E CB 1.517 31.121 29.700 -0.160 0.000 1.216 222 E HN 0.519 nan 8.360 nan 0.000 0.434 223 F N 2.314 122.268 119.950 0.006 0.000 2.507 223 F HA 0.515 5.041 4.527 -0.002 0.000 0.325 223 F C -0.599 175.202 175.800 0.001 0.000 1.116 223 F CA -0.698 57.312 58.000 0.018 0.000 0.930 223 F CB 2.027 41.039 39.000 0.021 0.000 1.146 223 F HN 0.120 nan 8.300 nan 0.000 0.447 224 V N 1.851 121.851 119.914 0.144 0.000 2.569 224 V HA 0.663 4.782 4.120 -0.002 0.000 0.301 224 V C -0.570 175.536 176.094 0.020 0.000 1.044 224 V CA -0.756 61.572 62.300 0.047 0.000 0.874 224 V CB 2.098 33.910 31.823 -0.018 0.000 1.002 224 V HN 0.826 nan 8.190 nan 0.000 0.424 225 T N 1.641 116.175 114.554 -0.033 0.000 2.893 225 T HA 0.863 5.212 4.350 -0.002 0.000 0.293 225 T C -0.233 174.327 174.700 -0.234 0.000 1.027 225 T CA -0.275 61.763 62.100 -0.102 0.000 0.988 225 T CB 1.986 70.827 68.868 -0.044 0.000 1.043 225 T HN 1.149 nan 8.240 nan 0.000 0.461 226 A N 1.842 124.419 122.820 -0.405 0.000 2.340 226 A HA 0.910 5.229 4.320 -0.002 0.000 0.268 226 A C 0.505 177.813 177.584 -0.460 0.000 1.100 226 A CA -0.071 51.629 52.037 -0.562 0.000 0.803 226 A CB -0.088 18.219 19.000 -1.155 0.000 1.043 226 A HN 1.878 nan 8.150 nan 0.000 0.488 227 A N -0.243 122.225 122.820 -0.586 0.000 2.493 227 A HA 0.794 5.113 4.320 -0.002 0.000 0.300 227 A C 0.514 177.700 177.584 -0.662 0.000 1.152 227 A CA -0.009 51.694 52.037 -0.558 0.000 0.643 227 A CB 0.012 18.691 19.000 -0.535 0.000 1.316 227 A HN 2.617 nan 8.150 nan 0.000 0.469 228 G N -1.403 107.227 108.800 -0.285 0.000 2.184 228 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.206 228 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.206 228 G C 0.022 174.977 174.900 0.092 0.000 0.995 228 G CA 0.307 45.432 45.100 0.042 0.000 0.651 228 G HN 0.987 nan 8.290 nan 0.000 0.511 229 I N 0.000 120.612 120.570 0.069 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.373 61.300 0.122 0.000 1.566 229 I CB 0.000 38.057 38.000 0.094 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494