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 2zvl_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYScVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI ScAKDGVKFS ASGELGNGNI KLSQTXXXXX XXXAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 F N 3.850 123.711 119.950 -0.148 0.000 2.444 2 F HA 0.797 5.324 4.527 -0.000 0.000 0.342 2 F C -1.051 174.602 175.800 -0.244 0.000 1.121 2 F CA -0.358 57.502 58.000 -0.234 0.000 0.997 2 F CB 1.301 40.168 39.000 -0.221 0.000 1.130 2 F HN 0.702 nan 8.300 nan 0.000 0.454 3 E N 4.290 124.058 120.200 -0.720 0.000 2.263 3 E HA 0.745 5.095 4.350 -0.000 0.000 0.268 3 E C -1.921 174.070 176.600 -1.013 0.000 0.884 3 E CA -0.817 55.106 56.400 -0.795 0.000 0.766 3 E CB 1.718 31.193 29.700 -0.375 0.000 1.196 3 E HN 0.852 nan 8.360 nan 0.000 0.416 4 A N 4.321 126.537 122.820 -1.006 0.000 2.422 4 A HA 0.734 5.053 4.320 -0.000 0.000 0.302 4 A C -1.239 176.241 177.584 -0.174 0.000 1.041 4 A CA -0.739 50.915 52.037 -0.638 0.000 0.708 4 A CB 1.537 19.992 19.000 -0.908 0.000 1.257 4 A HN 0.608 nan 8.150 nan 0.000 0.414 5 R N 2.068 122.652 120.500 0.140 0.000 2.502 5 R HA 0.664 5.003 4.340 -0.000 0.000 0.300 5 R C -2.266 174.231 176.300 0.329 0.000 0.984 5 R CA -0.551 55.653 56.100 0.172 0.000 0.882 5 R CB 1.284 31.632 30.300 0.079 0.000 1.180 5 R HN 0.699 nan 8.270 nan 0.000 0.444 6 L N 5.441 126.819 121.223 0.259 0.000 2.362 6 L HA 0.360 4.700 4.340 -0.000 0.000 0.275 6 L C 0.009 176.914 176.870 0.058 0.000 0.998 6 L CA -0.382 54.530 54.840 0.119 0.000 0.820 6 L CB 2.241 44.331 42.059 0.053 0.000 1.270 6 L HN 0.613 nan 8.230 nan 0.000 0.415 7 V N 2.375 122.299 119.914 0.016 0.000 2.283 7 V HA -0.057 4.062 4.120 -0.000 0.000 0.243 7 V C 0.928 177.026 176.094 0.007 0.000 1.039 7 V CA 1.289 63.600 62.300 0.018 0.000 1.016 7 V CB -0.464 31.363 31.823 0.006 0.000 0.650 7 V HN 0.801 nan 8.190 nan 0.000 0.449 8 Q N 0.238 120.028 119.800 -0.017 0.000 2.472 8 Q HA 0.260 4.600 4.340 -0.000 0.000 0.227 8 Q C 1.265 177.253 176.000 -0.020 0.000 1.156 8 Q CA 0.242 56.033 55.803 -0.021 0.000 0.924 8 Q CB 0.974 29.691 28.738 -0.034 0.000 1.354 8 Q HN 0.530 nan 8.270 nan 0.000 0.525 9 G N 0.934 109.728 108.800 -0.011 0.000 2.448 9 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 9 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 9 G C 1.507 176.385 174.900 -0.036 0.000 1.135 9 G CA 0.736 45.829 45.100 -0.013 0.000 0.784 9 G HN 0.644 nan 8.290 nan 0.000 0.543 10 S N 0.908 116.583 115.700 -0.041 0.000 2.423 10 S HA -0.164 4.305 4.470 -0.000 0.000 0.238 10 S C 2.237 176.824 174.600 -0.021 0.000 1.028 10 S CA 1.125 59.301 58.200 -0.040 0.000 1.000 10 S CB -0.436 62.745 63.200 -0.031 0.000 0.797 10 S HN 0.381 nan 8.310 nan 0.000 0.487 11 I N 0.439 120.999 120.570 -0.016 0.000 2.151 11 I HA -0.172 3.997 4.170 -0.000 0.000 0.243 11 I C 2.511 178.644 176.117 0.027 0.000 1.080 11 I CA 1.349 62.647 61.300 -0.003 0.000 1.339 11 I CB -0.381 37.604 38.000 -0.025 0.000 1.039 11 I HN 0.318 nan 8.210 nan 0.000 0.409 12 L N 0.717 121.965 121.223 0.041 0.000 2.179 12 L HA -0.104 4.235 4.340 -0.000 0.000 0.208 12 L C 2.335 179.244 176.870 0.066 0.000 1.096 12 L CA 1.664 56.560 54.840 0.093 0.000 0.779 12 L CB -0.599 41.527 42.059 0.112 0.000 0.922 12 L HN 0.079 nan 8.230 nan 0.000 0.443 13 K N -0.465 119.938 120.400 0.005 0.000 2.032 13 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 13 K C 2.020 178.626 176.600 0.010 0.000 1.048 13 K CA 1.730 58.006 56.287 -0.019 0.000 0.927 13 K CB -0.194 32.266 32.500 -0.066 0.000 0.712 13 K HN 0.264 nan 8.250 nan 0.000 0.441 14 K N 0.655 121.062 120.400 0.011 0.000 2.097 14 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 14 K C 2.099 178.721 176.600 0.036 0.000 1.050 14 K CA 1.040 57.336 56.287 0.014 0.000 0.938 14 K CB -0.107 32.394 32.500 0.001 0.000 0.718 14 K HN -0.070 nan 8.250 nan 0.000 0.442 15 V N 1.364 121.316 119.914 0.063 0.000 2.343 15 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 15 V C 2.068 178.226 176.094 0.108 0.000 1.051 15 V CA 1.533 63.885 62.300 0.086 0.000 1.036 15 V CB -0.306 31.596 31.823 0.131 0.000 0.654 15 V HN 0.192 nan 8.190 nan 0.000 0.451 16 L N -0.646 120.656 121.223 0.132 0.000 2.156 16 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 16 L C 2.524 179.444 176.870 0.084 0.000 1.095 16 L CA 1.461 56.385 54.840 0.140 0.000 0.770 16 L CB -0.676 41.477 42.059 0.158 0.000 0.914 16 L HN 0.244 nan 8.230 nan 0.000 0.439 17 E N -0.051 120.183 120.200 0.055 0.000 2.049 17 E HA -0.269 4.080 4.350 -0.000 0.000 0.198 17 E C 2.309 178.938 176.600 0.048 0.000 1.007 17 E CA 1.576 57.998 56.400 0.037 0.000 0.809 17 E CB -0.492 29.220 29.700 0.019 0.000 0.749 17 E HN 0.468 nan 8.360 nan 0.000 0.450 18 A N 1.126 123.982 122.820 0.061 0.000 1.883 18 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 18 A C 2.441 180.101 177.584 0.128 0.000 1.186 18 A CA 1.445 53.542 52.037 0.100 0.000 0.624 18 A CB -0.749 18.321 19.000 0.116 0.000 0.822 18 A HN 0.196 nan 8.150 nan 0.000 0.444 19 L N -0.335 120.948 121.223 0.100 0.000 2.131 19 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 19 L C 2.663 179.563 176.870 0.051 0.000 1.087 19 L CA 1.654 56.544 54.840 0.085 0.000 0.767 19 L CB -0.445 41.638 42.059 0.040 0.000 0.917 19 L HN 0.633 nan 8.230 nan 0.000 0.441 20 K N -0.290 120.136 120.400 0.043 0.000 2.147 20 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 20 K C 1.306 177.876 176.600 -0.049 0.000 1.049 20 K CA 1.722 58.019 56.287 0.017 0.000 0.936 20 K CB -0.228 32.290 32.500 0.030 0.000 0.722 20 K HN 0.247 nan 8.250 nan 0.000 0.446 21 D N 1.060 121.409 120.400 -0.085 0.000 2.123 21 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 21 D C 2.001 177.990 176.300 -0.518 0.000 0.976 21 D CA 1.004 54.855 54.000 -0.247 0.000 0.831 21 D CB -0.006 40.686 40.800 -0.180 0.000 0.974 21 D HN 0.220 nan 8.370 nan 0.000 0.469 22 L N 0.492 121.509 121.223 -0.344 0.000 2.179 22 L HA 0.105 4.444 4.340 -0.000 0.000 0.208 22 L C 0.855 177.673 176.870 -0.086 0.000 1.096 22 L CA 0.922 55.601 54.840 -0.269 0.000 0.779 22 L CB 0.151 42.291 42.059 0.135 0.000 0.922 22 L HN -0.002 nan 8.230 nan 0.000 0.443 23 I N -4.449 116.099 120.570 -0.036 0.000 3.102 23 I HA 0.346 4.516 4.170 -0.000 0.000 0.310 23 I C -0.211 175.911 176.117 0.007 0.000 1.246 23 I CA -0.631 60.675 61.300 0.009 0.000 0.979 23 I CB 1.829 39.850 38.000 0.035 0.000 1.267 23 I HN 0.034 nan 8.210 nan 0.000 0.451 24 N N 0.800 119.514 118.700 0.024 0.000 2.297 24 N HA 0.129 4.869 4.740 -0.000 0.000 0.208 24 N C -0.556 174.988 175.510 0.056 0.000 1.176 24 N CA -0.258 52.812 53.050 0.034 0.000 0.882 24 N CB 0.953 39.455 38.487 0.024 0.000 1.134 24 N HN 0.819 nan 8.380 nan 0.000 0.489 25 E N 0.921 121.154 120.200 0.056 0.000 2.369 25 E HA 0.784 5.134 4.350 -0.000 0.000 0.270 25 E C -1.331 175.302 176.600 0.055 0.000 0.909 25 E CA -1.286 55.158 56.400 0.073 0.000 0.775 25 E CB 2.883 32.624 29.700 0.068 0.000 1.270 25 E HN 0.175 nan 8.360 nan 0.000 0.445 26 A N 0.396 123.259 122.820 0.073 0.000 2.583 26 A HA 0.409 4.729 4.320 -0.000 0.000 0.292 26 A C -1.317 176.297 177.584 0.051 0.000 1.045 26 A CA -0.811 51.231 52.037 0.007 0.000 0.672 26 A CB 0.919 19.861 19.000 -0.097 0.000 1.283 26 A HN 0.669 nan 8.150 nan 0.000 0.419 27 C N 1.376 120.680 119.300 0.007 0.000 2.566 27 C HA 0.446 4.905 4.460 -0.000 0.000 0.393 27 C C -0.328 174.670 174.990 0.013 0.000 1.309 27 C CA 0.145 59.202 59.018 0.064 0.000 1.801 27 C CB -1.497 26.257 27.740 0.024 0.000 2.493 27 C HN 0.571 nan 8.230 nan 0.000 0.575 28 W N 2.720 124.013 121.300 -0.012 0.000 2.322 28 W HA 0.347 5.007 4.660 -0.000 0.000 0.307 28 W C -0.071 176.410 176.519 -0.063 0.000 1.220 28 W CA -0.179 57.151 57.345 -0.025 0.000 1.210 28 W CB 0.262 29.716 29.460 -0.010 0.000 1.223 28 W HN 0.520 nan 8.180 nan 0.000 0.511 29 D N 3.468 123.932 120.400 0.106 0.000 2.392 29 D HA 0.278 4.917 4.640 -0.000 0.000 0.228 29 D C -0.388 175.897 176.300 -0.025 0.000 1.074 29 D CA -0.316 53.695 54.000 0.017 0.000 0.838 29 D CB 0.869 41.664 40.800 -0.009 0.000 1.067 29 D HN -0.046 nan 8.370 nan 0.000 0.511 30 I N 2.152 122.650 120.570 -0.121 0.000 2.336 30 I HA 0.362 4.531 4.170 -0.000 0.000 0.292 30 I C 0.860 176.896 176.117 -0.134 0.000 0.991 30 I CA -0.669 60.481 61.300 -0.250 0.000 1.227 30 I CB 0.591 38.168 38.000 -0.705 0.000 1.366 30 I HN 0.284 nan 8.210 nan 0.000 0.466 31 S N 3.009 118.688 115.700 -0.035 0.000 2.840 31 S HA 0.439 4.909 4.470 -0.000 0.000 0.307 31 S C 0.880 175.549 174.600 0.114 0.000 1.180 31 S CA 0.025 58.233 58.200 0.014 0.000 0.846 31 S CB 1.261 64.463 63.200 0.005 0.000 1.233 31 S HN 0.523 nan 8.310 nan 0.000 0.548 32 S N 1.112 116.871 115.700 0.098 0.000 2.399 32 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 32 S C 1.912 176.553 174.600 0.069 0.000 1.022 32 S CA 1.389 59.679 58.200 0.149 0.000 0.983 32 S CB -1.112 62.145 63.200 0.095 0.000 0.803 32 S HN 1.165 nan 8.310 nan 0.000 0.480 33 S N 0.892 116.594 115.700 0.003 0.000 2.470 33 S HA 0.502 4.972 4.470 -0.000 0.000 0.225 33 S C 1.037 175.551 174.600 -0.144 0.000 1.006 33 S CA 0.353 58.514 58.200 -0.066 0.000 0.934 33 S CB -0.281 62.900 63.200 -0.032 0.000 0.778 33 S HN 1.109 nan 8.310 nan 0.000 0.517 34 G N -0.175 108.568 108.800 -0.096 0.000 2.368 34 G HA2 0.338 4.297 3.960 -0.000 0.000 0.269 34 G HA3 0.338 4.297 3.960 -0.000 0.000 0.269 34 G C -1.712 173.244 174.900 0.093 0.000 1.291 34 G CA -0.285 44.762 45.100 -0.089 0.000 0.903 34 G HN 0.412 nan 8.290 nan 0.000 0.483 35 V N 1.075 121.075 119.914 0.143 0.000 2.472 35 V HA 0.681 4.801 4.120 -0.000 0.000 0.290 35 V C -0.282 175.863 176.094 0.085 0.000 1.037 35 V CA -0.587 61.812 62.300 0.164 0.000 0.908 35 V CB 1.452 33.484 31.823 0.348 0.000 0.985 35 V HN 0.683 nan 8.190 nan 0.000 0.454 36 N N 3.455 122.179 118.700 0.040 0.000 2.235 36 N HA 0.788 5.527 4.740 -0.000 0.000 0.293 36 N C -1.475 173.970 175.510 -0.107 0.000 1.083 36 N CA -0.566 52.461 53.050 -0.037 0.000 0.801 36 N CB 2.568 41.035 38.487 -0.034 0.000 1.559 36 N HN 0.666 nan 8.380 nan 0.000 0.472 37 L N 0.994 122.107 121.223 -0.184 0.000 2.493 37 L HA 0.526 4.866 4.340 -0.000 0.000 0.265 37 L C -1.855 174.890 176.870 -0.208 0.000 0.954 37 L CA -0.307 54.362 54.840 -0.285 0.000 0.844 37 L CB 1.866 43.560 42.059 -0.609 0.000 1.302 37 L HN 0.580 nan 8.230 nan 0.000 0.405 38 Q N 3.588 123.287 119.800 -0.168 0.000 2.289 38 Q HA 0.612 4.952 4.340 -0.000 0.000 0.270 38 Q C -2.059 173.872 176.000 -0.115 0.000 1.038 38 Q CA -0.339 55.388 55.803 -0.127 0.000 0.812 38 Q CB 2.415 31.092 28.738 -0.103 0.000 1.300 38 Q HN 0.676 nan 8.270 nan 0.000 0.427 39 S N 3.818 119.460 115.700 -0.096 0.000 2.542 39 S HA 0.540 5.009 4.470 -0.000 0.000 0.276 39 S C -1.017 173.555 174.600 -0.045 0.000 1.148 39 S CA -0.590 57.567 58.200 -0.072 0.000 0.886 39 S CB 1.206 64.370 63.200 -0.059 0.000 1.109 39 S HN 0.666 nan 8.310 nan 0.000 0.458 40 M N 3.189 122.752 119.600 -0.062 0.000 2.359 40 M HA 0.364 4.843 4.480 -0.000 0.000 0.322 40 M C -0.018 176.322 176.300 0.066 0.000 1.166 40 M CA -0.805 54.478 55.300 -0.028 0.000 1.067 40 M CB 0.467 32.956 32.600 -0.185 0.000 1.523 40 M HN 0.761 nan 8.290 nan 0.000 0.467 41 D N 0.420 120.900 120.400 0.135 0.000 2.414 41 D HA 0.144 4.783 4.640 -0.000 0.000 0.251 41 D C 0.621 177.052 176.300 0.218 0.000 1.252 41 D CA -0.560 53.541 54.000 0.169 0.000 0.999 41 D CB 0.197 41.126 40.800 0.216 0.000 1.093 41 D HN 0.535 nan 8.370 nan 0.000 0.515 42 S N -0.513 115.292 115.700 0.175 0.000 2.400 42 S HA -0.204 4.266 4.470 -0.000 0.000 0.234 42 S C 1.843 176.514 174.600 0.118 0.000 1.049 42 S CA 1.700 59.986 58.200 0.143 0.000 1.039 42 S CB -0.401 62.859 63.200 0.101 0.000 0.856 42 S HN 0.535 nan 8.310 nan 0.000 0.465 43 S N -0.977 114.818 115.700 0.158 0.000 2.458 43 S HA 0.110 4.580 4.470 -0.000 0.000 0.223 43 S C 0.456 175.146 174.600 0.149 0.000 1.019 43 S CA 0.112 58.370 58.200 0.096 0.000 0.937 43 S CB -0.157 63.137 63.200 0.156 0.000 0.788 43 S HN 0.697 nan 8.310 nan 0.000 0.511 44 H N -1.892 117.198 119.070 0.034 0.000 3.270 44 H HA -0.134 4.421 4.556 -0.000 0.000 0.215 44 H C 0.786 176.113 175.328 -0.001 0.000 1.133 44 H CA 0.319 56.377 56.048 0.018 0.000 1.150 44 H CB -1.745 28.029 29.762 0.019 0.000 1.166 44 H HN 0.210 nan 8.280 nan 0.000 0.315 45 V N 0.585 120.539 119.914 0.066 0.000 2.488 45 V HA -0.088 4.031 4.120 -0.000 0.000 0.246 45 V C 1.415 177.466 176.094 -0.072 0.000 1.046 45 V CA 1.788 64.052 62.300 -0.060 0.000 1.053 45 V CB 0.349 32.036 31.823 -0.226 0.000 0.679 45 V HN 0.513 nan 8.190 nan 0.000 0.458 46 S N -0.637 115.026 115.700 -0.061 0.000 2.638 46 S HA 0.772 5.242 4.470 -0.000 0.000 0.302 46 S C -1.030 173.656 174.600 0.145 0.000 1.096 46 S CA -0.631 57.645 58.200 0.125 0.000 0.953 46 S CB 2.572 65.946 63.200 0.291 0.000 1.107 46 S HN 0.193 nan 8.310 nan 0.000 0.503 47 L N 1.529 122.866 121.223 0.190 0.000 2.493 47 L HA 0.773 5.113 4.340 -0.000 0.000 0.265 47 L C -1.512 175.444 176.870 0.144 0.000 0.954 47 L CA -0.757 54.143 54.840 0.100 0.000 0.844 47 L CB 1.907 43.946 42.059 -0.032 0.000 1.302 47 L HN 0.758 nan 8.230 nan 0.000 0.405 48 V N 4.543 124.494 119.914 0.062 0.000 2.581 48 V HA 0.555 4.674 4.120 -0.000 0.000 0.303 48 V C -0.958 175.081 176.094 -0.091 0.000 1.041 48 V CA -0.171 62.091 62.300 -0.063 0.000 0.907 48 V CB 1.849 33.621 31.823 -0.085 0.000 0.994 48 V HN 0.846 nan 8.190 nan 0.000 0.442 49 Q N 4.932 124.666 119.800 -0.111 0.000 2.309 49 Q HA 0.412 4.752 4.340 -0.000 0.000 0.270 49 Q C -1.905 174.050 176.000 -0.075 0.000 1.023 49 Q CA -0.671 55.101 55.803 -0.052 0.000 0.758 49 Q CB 1.856 30.639 28.738 0.075 0.000 1.247 49 Q HN 0.754 nan 8.270 nan 0.000 0.455 50 L N 3.919 125.067 121.223 -0.124 0.000 2.307 50 L HA 0.612 4.952 4.340 -0.000 0.000 0.284 50 L C -0.765 176.023 176.870 -0.136 0.000 1.023 50 L CA 0.056 54.814 54.840 -0.136 0.000 0.810 50 L CB 1.788 43.718 42.059 -0.215 0.000 1.231 50 L HN 0.632 nan 8.230 nan 0.000 0.423 51 T N 3.336 117.749 114.554 -0.234 0.000 2.824 51 T HA 0.665 5.015 4.350 -0.000 0.000 0.282 51 T C -0.591 174.012 174.700 -0.162 0.000 0.993 51 T CA -0.619 61.338 62.100 -0.238 0.000 0.967 51 T CB 0.980 69.601 68.868 -0.411 0.000 0.960 51 T HN 0.505 nan 8.240 nan 0.000 0.441 52 L N 3.258 124.484 121.223 0.005 0.000 2.353 52 L HA 0.488 4.828 4.340 -0.000 0.000 0.270 52 L C 0.574 177.542 176.870 0.163 0.000 1.003 52 L CA -0.943 53.969 54.840 0.119 0.000 0.862 52 L CB 1.373 43.627 42.059 0.326 0.000 1.221 52 L HN 0.549 nan 8.230 nan 0.000 0.430 53 R N 0.563 121.095 120.500 0.053 0.000 2.643 53 R HA 0.081 4.421 4.340 -0.000 0.000 0.270 53 R C 1.357 177.683 176.300 0.043 0.000 1.061 53 R CA 0.193 56.297 56.100 0.005 0.000 1.107 53 R CB 1.012 31.294 30.300 -0.031 0.000 0.999 53 R HN 0.733 nan 8.270 nan 0.000 0.460 54 S N 1.476 117.050 115.700 -0.209 0.000 2.382 54 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 54 S C 1.307 175.899 174.600 -0.012 0.000 1.027 54 S CA 1.058 58.976 58.200 -0.471 0.000 0.991 54 S CB -0.162 62.485 63.200 -0.922 0.000 0.823 54 S HN 0.600 nan 8.310 nan 0.000 0.469 55 E N 1.915 122.106 120.200 -0.016 0.000 2.273 55 E HA -0.014 4.336 4.350 -0.000 0.000 0.198 55 E C 2.022 178.651 176.600 0.050 0.000 1.002 55 E CA 1.006 57.422 56.400 0.028 0.000 0.828 55 E CB -0.884 28.818 29.700 0.002 0.000 0.747 55 E HN 0.710 nan 8.360 nan 0.000 0.491 56 G N -0.575 108.251 108.800 0.042 0.000 2.598 56 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.215 56 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.215 56 G C -0.068 174.725 174.900 -0.177 0.000 1.131 56 G CA -0.069 44.976 45.100 -0.091 0.000 0.785 56 G HN 0.051 nan 8.290 nan 0.000 0.539 57 F N -0.195 119.781 119.950 0.044 0.000 2.421 57 F HA 0.319 4.846 4.527 -0.000 0.000 0.337 57 F C 1.095 176.943 175.800 0.080 0.000 1.105 57 F CA -1.446 56.613 58.000 0.098 0.000 1.049 57 F CB 1.814 40.943 39.000 0.215 0.000 1.139 57 F HN 0.062 nan 8.300 nan 0.000 0.479 58 D N 0.628 121.153 120.400 0.208 0.000 2.221 58 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 58 D C 0.231 176.624 176.300 0.155 0.000 0.982 58 D CA 1.413 55.496 54.000 0.138 0.000 0.857 58 D CB 0.343 41.198 40.800 0.093 0.000 0.934 58 D HN 0.487 nan 8.370 nan 0.000 0.475 59 T N -1.778 112.904 114.554 0.214 0.000 2.868 59 T HA 0.428 4.778 4.350 -0.000 0.000 0.306 59 T C -1.898 172.937 174.700 0.225 0.000 1.224 59 T CA -0.601 61.596 62.100 0.161 0.000 1.012 59 T CB 1.761 70.670 68.868 0.068 0.000 1.221 59 T HN 0.049 nan 8.240 nan 0.000 0.499 60 Y N 1.459 121.756 120.300 -0.005 0.000 2.246 60 Y HA 0.457 5.007 4.550 -0.000 0.000 0.315 60 Y C -1.120 174.769 175.900 -0.019 0.000 1.251 60 Y CA -0.706 57.358 58.100 -0.060 0.000 1.212 60 Y CB 0.866 39.304 38.460 -0.036 0.000 1.277 60 Y HN 0.636 nan 8.280 nan 0.000 0.398 61 R N 5.405 125.738 120.500 -0.279 0.000 2.621 61 R HA 0.843 5.183 4.340 -0.000 0.000 0.292 61 R C -2.098 174.127 176.300 -0.125 0.000 0.969 61 R CA -0.569 55.470 56.100 -0.102 0.000 0.887 61 R CB 1.818 32.059 30.300 -0.098 0.000 1.180 61 R HN 0.730 nan 8.270 nan 0.000 0.450 62 C N 5.133 124.449 119.300 0.026 0.000 2.781 62 C HA 0.311 4.771 4.460 -0.000 0.000 0.348 62 C C 0.339 175.357 174.990 0.046 0.000 1.051 62 C CA -0.651 58.398 59.018 0.052 0.000 1.347 62 C CB 0.675 28.471 27.740 0.093 0.000 1.846 62 C HN 0.992 nan 8.230 nan 0.000 0.473 63 D N 2.345 122.761 120.400 0.026 0.000 2.091 63 D HA 0.012 4.652 4.640 -0.000 0.000 0.199 63 D C 0.715 177.023 176.300 0.013 0.000 0.980 63 D CA 1.239 55.250 54.000 0.018 0.000 0.831 63 D CB 0.227 41.032 40.800 0.009 0.000 0.987 63 D HN 0.677 nan 8.370 nan 0.000 0.460 64 R N 0.389 120.892 120.500 0.005 0.000 2.744 64 R HA 0.391 4.731 4.340 -0.000 0.000 0.279 64 R C -0.477 175.812 176.300 -0.017 0.000 0.977 64 R CA -0.708 55.390 56.100 -0.002 0.000 0.906 64 R CB 1.387 31.685 30.300 -0.004 0.000 1.197 64 R HN -0.086 nan 8.270 nan 0.000 0.463 65 N N 1.644 120.333 118.700 -0.019 0.000 2.356 65 N HA 0.019 4.759 4.740 -0.000 0.000 0.252 65 N C -0.773 174.709 175.510 -0.048 0.000 1.241 65 N CA 0.414 53.442 53.050 -0.036 0.000 0.861 65 N CB 0.520 38.993 38.487 -0.023 0.000 1.075 65 N HN 0.171 nan 8.380 nan 0.000 0.461 66 L N 1.405 122.579 121.223 -0.081 0.000 2.354 66 L HA 0.605 4.945 4.340 -0.000 0.000 0.269 66 L C -0.296 176.544 176.870 -0.051 0.000 1.005 66 L CA -0.783 54.015 54.840 -0.070 0.000 0.819 66 L CB 1.903 43.898 42.059 -0.106 0.000 1.311 66 L HN 0.484 nan 8.230 nan 0.000 0.423 67 A N 4.190 127.000 122.820 -0.018 0.000 2.399 67 A HA 0.693 5.012 4.320 -0.000 0.000 0.327 67 A C -0.485 177.119 177.584 0.034 0.000 1.367 67 A CA -0.412 51.631 52.037 0.010 0.000 0.842 67 A CB 0.258 19.263 19.000 0.009 0.000 1.142 67 A HN 0.686 nan 8.150 nan 0.000 0.495 68 M N 2.503 122.145 119.600 0.070 0.000 2.113 68 M HA 0.337 4.816 4.480 -0.000 0.000 0.352 68 M C 0.782 177.170 176.300 0.147 0.000 1.170 68 M CA -0.128 55.224 55.300 0.087 0.000 1.053 68 M CB 1.581 34.219 32.600 0.063 0.000 1.601 68 M HN 0.713 nan 8.290 nan 0.000 0.459 69 G N 3.301 112.163 108.800 0.103 0.000 2.360 69 G HA2 0.472 4.432 3.960 -0.000 0.000 0.279 69 G HA3 0.472 4.432 3.960 -0.000 0.000 0.279 69 G C -0.648 174.330 174.900 0.130 0.000 1.189 69 G CA -0.310 44.859 45.100 0.114 0.000 0.941 69 G HN 0.552 nan 8.290 nan 0.000 0.445 70 V N 3.858 123.892 119.914 0.201 0.000 2.483 70 V HA 0.218 4.338 4.120 -0.000 0.000 0.297 70 V C 0.004 176.206 176.094 0.180 0.000 1.027 70 V CA -1.484 60.937 62.300 0.200 0.000 0.855 70 V CB 1.724 33.745 31.823 0.330 0.000 0.995 70 V HN 0.757 nan 8.190 nan 0.000 0.424 71 N N 4.248 123.020 118.700 0.120 0.000 2.406 71 N HA 0.125 4.865 4.740 -0.000 0.000 0.274 71 N C 0.894 176.477 175.510 0.120 0.000 1.249 71 N CA 0.236 53.347 53.050 0.101 0.000 0.951 71 N CB 0.796 39.324 38.487 0.067 0.000 1.241 71 N HN 0.695 nan 8.380 nan 0.000 0.485 72 L N 2.353 123.662 121.223 0.143 0.000 2.141 72 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 72 L C 2.072 179.007 176.870 0.108 0.000 1.094 72 L CA 1.028 55.970 54.840 0.170 0.000 0.763 72 L CB -0.534 41.618 42.059 0.155 0.000 0.908 72 L HN 0.465 nan 8.230 nan 0.000 0.437 73 T N -1.039 113.559 114.554 0.073 0.000 2.652 73 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 73 T C 2.087 176.812 174.700 0.042 0.000 1.039 73 T CA 1.810 63.938 62.100 0.046 0.000 1.153 73 T CB -0.374 68.514 68.868 0.033 0.000 0.863 73 T HN 0.295 nan 8.240 nan 0.000 0.428 74 S N 1.279 117.006 115.700 0.045 0.000 2.382 74 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 74 S C 2.037 176.657 174.600 0.033 0.000 1.027 74 S CA 1.215 59.436 58.200 0.034 0.000 0.991 74 S CB -0.441 62.782 63.200 0.037 0.000 0.823 74 S HN 0.445 nan 8.310 nan 0.000 0.469 75 M N 1.139 120.773 119.600 0.057 0.000 2.175 75 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 75 M C 2.297 178.626 176.300 0.049 0.000 1.063 75 M CA 1.355 56.688 55.300 0.054 0.000 1.119 75 M CB -0.222 32.429 32.600 0.084 0.000 1.377 75 M HN 0.332 nan 8.290 nan 0.000 0.415 76 S N 0.433 116.166 115.700 0.056 0.000 2.368 76 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 76 S C 1.802 176.400 174.600 -0.004 0.000 1.029 76 S CA 1.427 59.648 58.200 0.035 0.000 0.988 76 S CB -0.171 63.054 63.200 0.041 0.000 0.838 76 S HN 0.520 nan 8.310 nan 0.000 0.462 77 K N 0.342 120.738 120.400 -0.006 0.000 2.103 77 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 77 K C 1.995 178.551 176.600 -0.072 0.000 1.048 77 K CA 1.546 57.815 56.287 -0.030 0.000 0.930 77 K CB -0.299 32.191 32.500 -0.017 0.000 0.716 77 K HN 0.452 nan 8.250 nan 0.000 0.444 78 I N 1.016 121.541 120.570 -0.075 0.000 2.286 78 I HA -0.248 3.921 4.170 -0.000 0.000 0.245 78 I C 2.063 178.113 176.117 -0.111 0.000 1.104 78 I CA 0.950 62.152 61.300 -0.163 0.000 1.397 78 I CB -0.170 37.766 38.000 -0.106 0.000 1.072 78 I HN 0.099 nan 8.210 nan 0.000 0.417 79 L N 0.627 121.826 121.223 -0.039 0.000 2.263 79 L HA -0.232 4.108 4.340 -0.000 0.000 0.216 79 L C 2.206 178.927 176.870 -0.249 0.000 1.111 79 L CA 1.298 56.045 54.840 -0.155 0.000 0.773 79 L CB -0.571 41.443 42.059 -0.075 0.000 0.906 79 L HN 0.216 nan 8.230 nan 0.000 0.439 80 K N -0.924 119.384 120.400 -0.155 0.000 2.442 80 K HA -0.082 4.238 4.320 -0.000 0.000 0.198 80 K C 1.667 178.178 176.600 -0.150 0.000 1.042 80 K CA 0.698 56.907 56.287 -0.130 0.000 0.958 80 K CB -0.150 32.302 32.500 -0.079 0.000 0.766 80 K HN 0.396 nan 8.250 nan 0.000 0.474 81 C N 0.581 119.764 119.300 -0.196 0.000 2.791 81 C HA 0.317 4.777 4.460 -0.000 0.000 0.270 81 C C 1.034 175.944 174.990 -0.133 0.000 1.257 81 C CA -0.964 57.994 59.018 -0.102 0.000 1.699 81 C CB -0.877 26.784 27.740 -0.132 0.000 1.904 81 C HN 0.299 nan 8.230 nan 0.000 0.603 82 A N 0.921 123.392 122.820 -0.581 0.000 2.309 82 A HA 0.611 4.931 4.320 -0.000 0.000 0.298 82 A C 0.684 178.080 177.584 -0.314 0.000 1.165 82 A CA 0.162 51.747 52.037 -0.753 0.000 0.821 82 A CB 0.159 18.300 19.000 -1.430 0.000 1.102 82 A HN 0.459 nan 8.150 nan 0.000 0.500 83 G N 0.744 109.450 108.800 -0.157 0.000 2.636 83 G HA2 0.223 4.183 3.960 -0.000 0.000 0.246 83 G HA3 0.223 4.183 3.960 -0.000 0.000 0.246 83 G C 0.587 175.425 174.900 -0.103 0.000 1.216 83 G CA -0.424 44.621 45.100 -0.092 0.000 0.854 83 G HN 0.748 nan 8.290 nan 0.000 0.572 84 N N -0.008 118.650 118.700 -0.071 0.000 2.223 84 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 84 N C 1.475 176.958 175.510 -0.044 0.000 1.016 84 N CA 0.976 53.990 53.050 -0.061 0.000 0.863 84 N CB 0.186 38.648 38.487 -0.042 0.000 0.983 84 N HN 0.692 nan 8.380 nan 0.000 0.429 85 E N 0.520 120.702 120.200 -0.030 0.000 2.394 85 E HA 0.070 4.419 4.350 -0.000 0.000 0.191 85 E C -0.709 175.889 176.600 -0.004 0.000 1.044 85 E CA -0.242 56.150 56.400 -0.014 0.000 0.939 85 E CB 0.284 29.980 29.700 -0.007 0.000 1.089 85 E HN 0.220 nan 8.360 nan 0.000 0.456 86 D N 0.390 120.782 120.400 -0.012 0.000 2.312 86 D HA 0.266 4.905 4.640 -0.000 0.000 0.248 86 D C -0.159 176.166 176.300 0.041 0.000 1.086 86 D CA -0.207 53.805 54.000 0.021 0.000 0.948 86 D CB 1.182 41.987 40.800 0.009 0.000 1.162 86 D HN -0.033 nan 8.370 nan 0.000 0.446 87 I N 1.505 122.123 120.570 0.079 0.000 2.392 87 I HA 0.328 4.498 4.170 -0.000 0.000 0.295 87 I C -0.137 176.074 176.117 0.156 0.000 0.985 87 I CA -0.406 60.948 61.300 0.089 0.000 1.221 87 I CB 1.138 39.180 38.000 0.071 0.000 1.366 87 I HN 0.065 nan 8.210 nan 0.000 0.467 88 I N 4.988 125.660 120.570 0.169 0.000 2.465 88 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 88 I C -0.570 175.644 176.117 0.162 0.000 1.014 88 I CA -0.392 61.063 61.300 0.259 0.000 1.093 88 I CB 2.059 40.236 38.000 0.295 0.000 1.267 88 I HN 0.479 nan 8.210 nan 0.000 0.431 89 T N 6.765 121.373 114.554 0.089 0.000 2.829 89 T HA 0.607 4.957 4.350 -0.000 0.000 0.280 89 T C -0.257 174.393 174.700 -0.083 0.000 0.999 89 T CA -0.510 61.584 62.100 -0.011 0.000 0.983 89 T CB 1.629 70.460 68.868 -0.062 0.000 0.968 89 T HN 0.273 nan 8.240 nan 0.000 0.446 90 L N 3.319 124.433 121.223 -0.182 0.000 2.331 90 L HA 0.723 5.063 4.340 -0.000 0.000 0.275 90 L C 0.260 176.874 176.870 -0.426 0.000 1.022 90 L CA -0.890 53.807 54.840 -0.239 0.000 0.812 90 L CB 1.464 43.420 42.059 -0.171 0.000 1.257 90 L HN 0.427 nan 8.230 nan 0.000 0.435 91 R N 1.883 122.226 120.500 -0.261 0.000 2.604 91 R HA 0.813 5.153 4.340 -0.000 0.000 0.270 91 R C -1.637 174.620 176.300 -0.072 0.000 1.052 91 R CA -0.815 55.145 56.100 -0.233 0.000 0.902 91 R CB 2.397 32.576 30.300 -0.202 0.000 1.233 91 R HN 0.712 nan 8.270 nan 0.000 0.455 92 A N 2.066 124.885 122.820 -0.002 0.000 2.547 92 A HA 0.468 4.788 4.320 -0.000 0.000 0.297 92 A C -0.844 176.753 177.584 0.020 0.000 1.056 92 A CA -0.794 51.261 52.037 0.029 0.000 0.688 92 A CB 1.536 20.586 19.000 0.083 0.000 1.282 92 A HN 0.722 nan 8.150 nan 0.000 0.400 93 E N 0.364 120.564 120.200 -0.000 0.000 2.855 93 E HA 0.139 4.489 4.350 -0.000 0.000 0.259 93 E C -0.090 176.512 176.600 0.002 0.000 1.390 93 E CA -0.656 55.741 56.400 -0.005 0.000 1.069 93 E CB 0.437 30.129 29.700 -0.013 0.000 1.172 93 E HN 0.675 nan 8.360 nan 0.000 0.668 94 D N 0.532 120.930 120.400 -0.003 0.000 2.087 94 D HA -0.133 4.507 4.640 -0.000 0.000 0.218 94 D C 1.421 177.720 176.300 -0.002 0.000 0.982 94 D CA 1.195 55.194 54.000 -0.002 0.000 0.900 94 D CB -0.415 40.383 40.800 -0.004 0.000 1.072 94 D HN 0.255 nan 8.370 nan 0.000 0.459 95 N N 0.740 119.439 118.700 -0.003 0.000 2.331 95 N HA 0.039 4.779 4.740 -0.000 0.000 0.180 95 N C 0.323 175.833 175.510 -0.001 0.000 1.019 95 N CA 0.606 53.655 53.050 -0.002 0.000 0.881 95 N CB -0.516 37.970 38.487 -0.002 0.000 0.972 95 N HN 0.199 nan 8.380 nan 0.000 0.435 96 A N 1.128 123.947 122.820 -0.003 0.000 2.573 96 A HA -0.177 4.143 4.320 -0.000 0.000 0.229 96 A C 0.215 177.799 177.584 -0.001 0.000 1.216 96 A CA 0.992 53.026 52.037 -0.004 0.000 1.085 96 A CB 0.030 19.026 19.000 -0.007 0.000 0.956 96 A HN 0.287 nan 8.150 nan 0.000 0.465 97 D N 0.119 120.518 120.400 -0.002 0.000 2.503 97 D HA 0.215 4.855 4.640 -0.000 0.000 0.218 97 D C 0.091 176.391 176.300 0.000 0.000 1.183 97 D CA 0.585 54.587 54.000 0.002 0.000 0.827 97 D CB 0.520 41.321 40.800 0.002 0.000 1.034 97 D HN 0.475 nan 8.370 nan 0.000 0.510 98 T N 0.563 115.113 114.554 -0.006 0.000 2.926 98 T HA 0.638 4.988 4.350 -0.000 0.000 0.289 98 T C -1.262 173.427 174.700 -0.018 0.000 1.054 98 T CA -0.614 61.479 62.100 -0.012 0.000 1.015 98 T CB 2.215 71.072 68.868 -0.019 0.000 1.167 98 T HN -0.108 nan 8.240 nan 0.000 0.526 99 L N 1.728 122.933 121.223 -0.029 0.000 2.476 99 L HA 0.804 5.144 4.340 -0.000 0.000 0.269 99 L C -0.943 175.892 176.870 -0.058 0.000 0.965 99 L CA -0.618 54.195 54.840 -0.044 0.000 0.845 99 L CB 1.044 43.063 42.059 -0.066 0.000 1.259 99 L HN 0.757 nan 8.230 nan 0.000 0.403 100 A N 5.239 128.013 122.820 -0.077 0.000 2.301 100 A HA 0.757 5.077 4.320 -0.000 0.000 0.298 100 A C -1.133 176.373 177.584 -0.131 0.000 1.185 100 A CA -0.319 51.657 52.037 -0.102 0.000 0.830 100 A CB 0.339 19.270 19.000 -0.115 0.000 1.112 100 A HN 0.635 nan 8.150 nan 0.000 0.508 101 L N 2.853 123.981 121.223 -0.158 0.000 2.313 101 L HA 0.546 4.886 4.340 -0.000 0.000 0.283 101 L C -0.458 176.132 176.870 -0.467 0.000 1.013 101 L CA -0.242 54.453 54.840 -0.241 0.000 0.816 101 L CB 1.930 43.884 42.059 -0.174 0.000 1.236 101 L HN 0.395 nan 8.230 nan 0.000 0.419 102 V N 3.680 123.359 119.914 -0.393 0.000 2.444 102 V HA 0.495 4.615 4.120 -0.000 0.000 0.294 102 V C -0.829 175.144 176.094 -0.202 0.000 1.022 102 V CA -0.505 61.577 62.300 -0.364 0.000 0.850 102 V CB 1.403 33.121 31.823 -0.176 0.000 0.992 102 V HN 0.348 nan 8.190 nan 0.000 0.426 103 F N 2.248 122.234 119.950 0.061 0.000 2.411 103 F HA 0.563 5.090 4.527 -0.000 0.000 0.352 103 F C 0.539 176.359 175.800 0.034 0.000 1.123 103 F CA -1.478 56.556 58.000 0.058 0.000 1.044 103 F CB 1.174 40.232 39.000 0.096 0.000 1.135 103 F HN 0.443 nan 8.300 nan 0.000 0.461 104 E N 1.901 122.218 120.200 0.195 0.000 2.109 104 E HA 0.596 4.946 4.350 -0.000 0.000 0.278 104 E C -0.431 176.224 176.600 0.092 0.000 0.954 104 E CA -0.848 55.616 56.400 0.107 0.000 0.779 104 E CB 1.607 31.347 29.700 0.066 0.000 1.093 104 E HN 0.716 nan 8.360 nan 0.000 0.401 105 A N 5.442 128.308 122.820 0.076 0.000 2.511 105 A HA 0.130 4.450 4.320 -0.000 0.000 0.242 105 A C -1.534 176.073 177.584 0.037 0.000 1.069 105 A CA -0.980 51.090 52.037 0.054 0.000 0.763 105 A CB -0.140 18.887 19.000 0.046 0.000 1.001 105 A HN 0.487 nan 8.150 nan 0.000 0.498 106 P HA -0.297 nan 4.420 nan 0.000 0.230 106 P C 0.500 177.812 177.300 0.020 0.000 0.781 106 P CA 2.753 65.865 63.100 0.020 0.000 1.067 106 P CB 0.076 31.785 31.700 0.015 0.000 0.733 107 N N -4.580 114.130 118.700 0.017 0.000 2.995 107 N HA 0.032 4.772 4.740 -0.000 0.000 0.254 107 N C -0.247 175.271 175.510 0.014 0.000 0.967 107 N CA -0.001 53.058 53.050 0.014 0.000 1.054 107 N CB -0.869 37.624 38.487 0.011 0.000 1.615 107 N HN 0.195 nan 8.380 nan 0.000 0.766 108 Q N 1.250 121.057 119.800 0.013 0.000 2.873 108 Q HA -0.102 4.238 4.340 -0.000 0.000 0.385 108 Q C -0.719 175.290 176.000 0.015 0.000 1.117 108 Q CA 0.992 56.803 55.803 0.012 0.000 1.167 108 Q CB 0.121 28.867 28.738 0.013 0.000 1.105 108 Q HN 0.170 nan 8.270 nan 0.000 0.444 109 E N 2.837 123.044 120.200 0.012 0.000 2.035 109 E HA 0.172 4.522 4.350 -0.000 0.000 0.271 109 E C -0.744 175.864 176.600 0.013 0.000 0.953 109 E CA -0.100 56.307 56.400 0.012 0.000 0.777 109 E CB 0.650 30.354 29.700 0.007 0.000 1.104 109 E HN 0.289 nan 8.360 nan 0.000 0.408 110 K N 2.477 122.890 120.400 0.022 0.000 2.426 110 K HA 0.565 4.885 4.320 -0.000 0.000 0.254 110 K C -1.459 175.162 176.600 0.035 0.000 0.936 110 K CA -0.707 55.596 56.287 0.027 0.000 0.801 110 K CB 1.204 33.726 32.500 0.038 0.000 1.139 110 K HN 0.211 nan 8.250 nan 0.000 0.424 111 V N 2.590 122.514 119.914 0.017 0.000 2.686 111 V HA 0.379 4.498 4.120 -0.000 0.000 0.306 111 V C -1.007 175.068 176.094 -0.031 0.000 1.065 111 V CA -0.821 61.486 62.300 0.011 0.000 0.894 111 V CB 2.183 33.999 31.823 -0.012 0.000 1.004 111 V HN 0.890 nan 8.190 nan 0.000 0.424 112 S N 2.559 118.238 115.700 -0.035 0.000 2.473 112 S HA 0.643 5.113 4.470 -0.000 0.000 0.307 112 S C -1.270 173.112 174.600 -0.365 0.000 1.094 112 S CA -0.875 57.225 58.200 -0.168 0.000 1.070 112 S CB 1.790 65.009 63.200 0.031 0.000 1.019 112 S HN 0.704 nan 8.310 nan 0.000 0.480 113 D N 2.041 122.140 120.400 -0.503 0.000 2.441 113 D HA 0.341 4.981 4.640 -0.000 0.000 0.231 113 D C -1.153 174.764 176.300 -0.638 0.000 1.073 113 D CA -0.130 53.590 54.000 -0.468 0.000 0.850 113 D CB 0.567 41.196 40.800 -0.285 0.000 1.062 113 D HN 0.447 nan 8.370 nan 0.000 0.524 114 Y N 0.749 120.884 120.300 -0.275 0.000 2.323 114 Y HA 0.318 4.868 4.550 -0.000 0.000 0.331 114 Y C 0.792 176.603 175.900 -0.148 0.000 1.092 114 Y CA -0.757 57.233 58.100 -0.183 0.000 1.150 114 Y CB 1.487 39.843 38.460 -0.174 0.000 1.200 114 Y HN 0.165 nan 8.280 nan 0.000 0.472 115 E N 4.428 124.647 120.200 0.033 0.000 2.149 115 E HA 0.312 4.662 4.350 -0.000 0.000 0.255 115 E C -1.245 175.369 176.600 0.024 0.000 0.888 115 E CA -0.542 55.855 56.400 -0.005 0.000 0.742 115 E CB 0.698 30.381 29.700 -0.030 0.000 1.164 115 E HN 0.661 nan 8.360 nan 0.000 0.422 116 M N 4.263 123.871 119.600 0.013 0.000 2.157 116 M HA 0.384 4.864 4.480 -0.000 0.000 0.354 116 M C -0.830 175.474 176.300 0.007 0.000 1.170 116 M CA -0.563 54.747 55.300 0.017 0.000 1.060 116 M CB 0.684 33.289 32.600 0.009 0.000 1.615 116 M HN 0.253 nan 8.290 nan 0.000 0.460 117 K N 4.711 125.120 120.400 0.015 0.000 2.401 117 K HA 0.307 4.627 4.320 -0.000 0.000 0.278 117 K C -0.821 175.789 176.600 0.017 0.000 1.018 117 K CA 0.017 56.312 56.287 0.013 0.000 0.981 117 K CB 0.579 33.090 32.500 0.017 0.000 0.933 117 K HN 0.682 nan 8.250 nan 0.000 0.477 118 L N 2.757 123.990 121.223 0.016 0.000 2.365 118 L HA 0.502 4.842 4.340 -0.000 0.000 0.267 118 L C -0.015 176.873 176.870 0.030 0.000 1.033 118 L CA -0.980 53.874 54.840 0.024 0.000 0.802 118 L CB 1.158 43.229 42.059 0.019 0.000 1.267 118 L HN 0.507 nan 8.230 nan 0.000 0.457 119 M N 0.391 120.016 119.600 0.041 0.000 2.535 119 M HA 0.282 4.762 4.480 -0.000 0.000 0.314 119 M C -1.277 175.047 176.300 0.039 0.000 1.153 119 M CA -0.657 54.667 55.300 0.040 0.000 0.924 119 M CB 2.243 34.871 32.600 0.048 0.000 1.710 119 M HN 0.327 nan 8.290 nan 0.000 0.451 120 D N 2.285 122.704 120.400 0.031 0.000 2.317 120 D HA 0.440 5.079 4.640 -0.000 0.000 0.252 120 D C -1.538 174.780 176.300 0.031 0.000 1.174 120 D CA 0.160 54.177 54.000 0.028 0.000 0.866 120 D CB 0.705 41.517 40.800 0.022 0.000 1.127 120 D HN 0.237 nan 8.370 nan 0.000 0.467 121 L N 4.120 125.362 121.223 0.033 0.000 2.492 121 L HA 0.223 4.563 4.340 -0.000 0.000 0.258 121 L C -1.067 175.819 176.870 0.027 0.000 1.028 121 L CA -0.644 54.216 54.840 0.034 0.000 0.900 121 L CB 1.498 43.585 42.059 0.046 0.000 1.191 121 L HN 0.194 nan 8.230 nan 0.000 0.459 122 D N 2.671 123.085 120.400 0.023 0.000 2.344 122 D HA 0.324 4.964 4.640 -0.000 0.000 0.253 122 D C -0.870 175.439 176.300 0.015 0.000 1.255 122 D CA 0.498 54.508 54.000 0.017 0.000 0.894 122 D CB 0.752 41.562 40.800 0.017 0.000 1.067 122 D HN 0.176 nan 8.370 nan 0.000 0.492 123 V N 4.258 124.176 119.914 0.008 0.000 2.709 123 V HA 0.259 4.379 4.120 -0.000 0.000 0.308 123 V C -0.184 175.904 176.094 -0.010 0.000 1.062 123 V CA -0.770 61.529 62.300 -0.002 0.000 0.901 123 V CB 2.199 34.017 31.823 -0.007 0.000 1.003 123 V HN 0.409 nan 8.190 nan 0.000 0.425 124 E N 3.176 123.366 120.200 -0.017 0.000 2.561 124 E HA 0.285 4.635 4.350 -0.000 0.000 0.225 124 E C -0.388 176.190 176.600 -0.036 0.000 1.035 124 E CA -0.522 55.865 56.400 -0.021 0.000 0.904 124 E CB 1.080 30.771 29.700 -0.015 0.000 1.291 124 E HN 0.649 nan 8.360 nan 0.000 0.444 125 Q N 1.987 121.764 119.800 -0.038 0.000 3.322 125 Q HA -0.173 4.166 4.340 -0.000 0.000 0.397 125 Q C -1.198 174.768 176.000 -0.057 0.000 1.138 125 Q CA 0.998 56.772 55.803 -0.049 0.000 1.076 125 Q CB 0.301 29.016 28.738 -0.038 0.000 1.246 125 Q HN 0.492 nan 8.270 nan 0.000 0.551 126 L N 2.933 124.110 121.223 -0.076 0.000 2.346 126 L HA 0.650 4.990 4.340 -0.000 0.000 0.274 126 L C 0.580 177.397 176.870 -0.089 0.000 1.007 126 L CA -0.792 53.995 54.840 -0.088 0.000 0.818 126 L CB 2.056 44.043 42.059 -0.120 0.000 1.284 126 L HN 0.794 nan 8.230 nan 0.000 0.424 127 G N 3.233 111.987 108.800 -0.077 0.000 2.327 127 G HA2 0.483 4.443 3.960 -0.000 0.000 0.302 127 G HA3 0.483 4.443 3.960 -0.000 0.000 0.302 127 G C -0.117 174.730 174.900 -0.087 0.000 1.113 127 G CA -0.381 44.678 45.100 -0.067 0.000 0.921 127 G HN 0.499 nan 8.290 nan 0.000 0.425 128 I N 4.204 124.718 120.570 -0.094 0.000 2.325 128 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 128 I C -1.789 174.310 176.117 -0.031 0.000 1.128 128 I CA -1.290 59.942 61.300 -0.114 0.000 1.261 128 I CB 0.406 38.283 38.000 -0.205 0.000 1.529 128 I HN 0.232 nan 8.210 nan 0.000 0.557 129 P HA -0.136 nan 4.420 nan 0.000 0.262 129 P C 0.140 177.451 177.300 0.017 0.000 1.151 129 P CA 0.604 63.698 63.100 -0.010 0.000 0.757 129 P CB 0.387 32.075 31.700 -0.020 0.000 0.754 130 E N 3.139 123.352 120.200 0.022 0.000 2.349 130 E HA 0.397 4.747 4.350 -0.000 0.000 0.262 130 E C -0.488 176.102 176.600 -0.016 0.000 1.088 130 E CA -0.801 55.623 56.400 0.041 0.000 0.899 130 E CB 0.786 30.514 29.700 0.047 0.000 1.044 130 E HN 0.528 nan 8.360 nan 0.000 0.420 131 Q N 0.399 120.168 119.800 -0.052 0.000 2.702 131 Q HA 0.340 4.680 4.340 -0.000 0.000 0.289 131 Q C -1.368 174.484 176.000 -0.247 0.000 0.923 131 Q CA -0.995 54.703 55.803 -0.175 0.000 0.787 131 Q CB 0.980 29.555 28.738 -0.273 0.000 1.476 131 Q HN 0.542 nan 8.270 nan 0.000 0.402 132 E N 0.411 120.473 120.200 -0.230 0.000 2.313 132 E HA 0.355 4.705 4.350 -0.000 0.000 0.272 132 E C -1.303 175.118 176.600 -0.298 0.000 1.038 132 E CA -0.409 55.903 56.400 -0.147 0.000 0.863 132 E CB 0.859 30.521 29.700 -0.063 0.000 1.060 132 E HN 0.346 nan 8.360 nan 0.000 0.402 133 Y N 0.518 120.810 120.300 -0.014 0.000 2.377 133 Y HA 0.108 4.658 4.550 -0.000 0.000 0.339 133 Y C 1.285 177.177 175.900 -0.014 0.000 1.011 133 Y CA -0.427 57.665 58.100 -0.013 0.000 1.093 133 Y CB 1.923 40.367 38.460 -0.027 0.000 1.201 133 Y HN 0.519 nan 8.280 nan 0.000 0.455 134 S N 0.478 116.250 115.700 0.119 0.000 2.374 134 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 134 S C 0.244 174.885 174.600 0.067 0.000 1.037 134 S CA 1.028 59.269 58.200 0.069 0.000 1.024 134 S CB -0.110 63.120 63.200 0.051 0.000 0.861 134 S HN 0.640 nan 8.310 nan 0.000 0.456 135 c N 1.553 120.206 118.600 0.088 0.000 2.481 135 c HA 0.694 5.264 4.570 -0.000 0.000 0.324 135 c C -0.527 173.555 174.090 -0.013 0.000 1.170 135 c CA -0.795 55.551 56.329 0.030 0.000 1.361 135 c CB 0.957 43.473 42.510 0.011 0.000 1.977 135 c HN 0.160 nan 8.230 nan 0.000 0.459 136 V N 5.221 125.109 119.914 -0.043 0.000 2.540 136 V HA 0.690 4.810 4.120 -0.000 0.000 0.302 136 V C -0.505 175.531 176.094 -0.096 0.000 1.035 136 V CA -0.472 61.767 62.300 -0.102 0.000 0.873 136 V CB 1.864 33.629 31.823 -0.098 0.000 0.992 136 V HN 0.620 nan 8.190 nan 0.000 0.428 137 V N 4.506 124.341 119.914 -0.132 0.000 2.588 137 V HA 0.530 4.650 4.120 -0.000 0.000 0.304 137 V C -0.385 175.621 176.094 -0.147 0.000 1.042 137 V CA -0.934 61.299 62.300 -0.112 0.000 0.877 137 V CB 2.007 33.772 31.823 -0.096 0.000 0.996 137 V HN 0.847 nan 8.190 nan 0.000 0.425 138 K N 6.465 126.799 120.400 -0.109 0.000 2.394 138 K HA 0.825 5.145 4.320 -0.000 0.000 0.260 138 K C -0.654 175.899 176.600 -0.078 0.000 0.967 138 K CA -0.428 55.790 56.287 -0.115 0.000 0.855 138 K CB 1.933 34.378 32.500 -0.091 0.000 1.101 138 K HN 0.845 nan 8.250 nan 0.000 0.433 139 M N 0.176 119.723 119.600 -0.089 0.000 2.664 139 M HA 0.595 5.075 4.480 -0.000 0.000 0.279 139 M C -2.953 173.334 176.300 -0.022 0.000 1.275 139 M CA -2.560 52.717 55.300 -0.038 0.000 0.829 139 M CB 1.977 34.569 32.600 -0.014 0.000 1.727 139 M HN 0.067 nan 8.290 nan 0.000 0.459 140 P HA 0.111 nan 4.420 nan 0.000 0.266 140 P C 0.288 177.633 177.300 0.076 0.000 1.195 140 P CA 0.011 63.133 63.100 0.036 0.000 0.768 140 P CB 0.744 32.466 31.700 0.037 0.000 0.838 141 S N 1.970 117.736 115.700 0.109 0.000 2.371 141 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 141 S C 2.204 176.917 174.600 0.188 0.000 1.029 141 S CA 1.142 59.466 58.200 0.206 0.000 0.978 141 S CB -1.714 61.654 63.200 0.281 0.000 0.833 141 S HN 0.524 nan 8.310 nan 0.000 0.466 142 G N 1.781 110.649 108.800 0.112 0.000 2.491 142 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 142 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 142 G C 1.309 176.237 174.900 0.046 0.000 1.180 142 G CA 1.143 46.282 45.100 0.065 0.000 0.774 142 G HN 0.657 nan 8.290 nan 0.000 0.562 143 E N -0.637 119.595 120.200 0.053 0.000 2.070 143 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 143 E C 2.104 178.723 176.600 0.031 0.000 1.004 143 E CA 1.169 57.587 56.400 0.030 0.000 0.805 143 E CB -0.317 29.405 29.700 0.038 0.000 0.744 143 E HN 0.375 nan 8.360 nan 0.000 0.451 144 F N 0.491 120.393 119.950 -0.080 0.000 2.365 144 F HA 0.012 4.539 4.527 -0.000 0.000 0.300 144 F C 1.791 177.525 175.800 -0.110 0.000 1.090 144 F CA 1.119 59.045 58.000 -0.124 0.000 1.408 144 F CB -0.329 38.632 39.000 -0.065 0.000 1.060 144 F HN 0.100 nan 8.300 nan 0.000 0.534 145 A N 0.229 122.980 122.820 -0.116 0.000 1.874 145 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 145 A C 2.226 179.656 177.584 -0.256 0.000 1.189 145 A CA 1.253 53.167 52.037 -0.206 0.000 0.615 145 A CB -0.653 18.317 19.000 -0.050 0.000 0.830 145 A HN 0.299 nan 8.150 nan 0.000 0.443 146 R N 0.401 120.799 120.500 -0.170 0.000 2.083 146 R HA -0.073 4.267 4.340 -0.000 0.000 0.237 146 R C 1.772 177.930 176.300 -0.237 0.000 1.137 146 R CA 1.912 57.914 56.100 -0.162 0.000 0.951 146 R CB -0.862 29.380 30.300 -0.097 0.000 0.851 146 R HN 0.548 nan 8.270 nan 0.000 0.434 147 I N -0.447 119.945 120.570 -0.296 0.000 2.151 147 I HA -0.413 3.757 4.170 -0.000 0.000 0.243 147 I C 2.055 177.915 176.117 -0.428 0.000 1.080 147 I CA 1.631 62.699 61.300 -0.386 0.000 1.339 147 I CB -0.232 37.428 38.000 -0.567 0.000 1.039 147 I HN 0.311 nan 8.210 nan 0.000 0.409 148 C N -0.078 118.891 119.300 -0.551 0.000 2.448 148 C HA -0.087 4.373 4.460 -0.000 0.000 0.280 148 C C 2.857 177.613 174.990 -0.389 0.000 1.398 148 C CA 0.660 59.382 59.018 -0.493 0.000 1.774 148 C CB -1.262 26.107 27.740 -0.618 0.000 1.888 148 C HN 0.492 nan 8.230 nan 0.000 0.519 149 R N 1.193 121.469 120.500 -0.373 0.000 2.080 149 R HA -0.054 4.286 4.340 -0.000 0.000 0.222 149 R C 1.550 177.501 176.300 -0.582 0.000 1.107 149 R CA 1.626 57.483 56.100 -0.405 0.000 0.980 149 R CB -0.396 29.730 30.300 -0.291 0.000 0.879 149 R HN 0.311 nan 8.270 nan 0.000 0.439 150 D N 1.124 121.292 120.400 -0.387 0.000 2.097 150 D HA -0.159 4.480 4.640 -0.000 0.000 0.195 150 D C 1.976 178.124 176.300 -0.253 0.000 0.989 150 D CA 1.247 55.075 54.000 -0.287 0.000 0.827 150 D CB -0.169 40.552 40.800 -0.131 0.000 0.966 150 D HN 0.267 nan 8.370 nan 0.000 0.456 151 L N 0.992 122.084 121.223 -0.217 0.000 2.275 151 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 151 L C 2.276 179.064 176.870 -0.136 0.000 1.119 151 L CA 0.948 55.710 54.840 -0.130 0.000 0.790 151 L CB -0.319 41.681 42.059 -0.099 0.000 0.919 151 L HN 0.070 nan 8.230 nan 0.000 0.443 152 S N -2.365 113.189 115.700 -0.243 0.000 2.489 152 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 152 S C 1.734 176.284 174.600 -0.084 0.000 0.995 152 S CA 0.256 58.339 58.200 -0.194 0.000 0.934 152 S CB -0.371 62.674 63.200 -0.259 0.000 0.771 152 S HN 0.429 nan 8.310 nan 0.000 0.522 153 H N 1.146 120.173 119.070 -0.072 0.000 2.495 153 H HA 0.249 4.805 4.556 -0.000 0.000 0.287 153 H C 1.611 176.913 175.328 -0.044 0.000 1.033 153 H CA 0.690 56.704 56.048 -0.057 0.000 1.307 153 H CB -0.024 29.707 29.762 -0.052 0.000 1.401 153 H HN 0.392 nan 8.280 nan 0.000 0.555 154 I N -1.248 119.368 120.570 0.076 0.000 3.172 154 I HA 0.220 4.390 4.170 -0.000 0.000 0.278 154 I C 1.344 177.469 176.117 0.013 0.000 1.174 154 I CA 0.651 61.972 61.300 0.036 0.000 1.445 154 I CB -0.147 37.867 38.000 0.023 0.000 1.175 154 I HN 0.124 nan 8.210 nan 0.000 0.447 155 G N 0.824 109.621 108.800 -0.004 0.000 2.645 155 G HA2 0.331 4.290 3.960 -0.000 0.000 0.292 155 G HA3 0.331 4.290 3.960 -0.000 0.000 0.292 155 G C -0.841 174.039 174.900 -0.033 0.000 1.415 155 G CA 0.100 45.193 45.100 -0.012 0.000 0.785 155 G HN 0.154 nan 8.290 nan 0.000 0.483 156 D N -1.569 118.812 120.400 -0.032 0.000 2.349 156 D HA 0.518 5.158 4.640 -0.000 0.000 0.214 156 D C 0.681 176.958 176.300 -0.038 0.000 1.063 156 D CA 0.685 54.654 54.000 -0.051 0.000 0.847 156 D CB 0.838 41.611 40.800 -0.046 0.000 0.933 156 D HN 0.658 nan 8.370 nan 0.000 0.513 157 A N -0.240 122.573 122.820 -0.012 0.000 2.572 157 A HA 0.652 4.972 4.320 -0.000 0.000 0.295 157 A C -1.659 175.950 177.584 0.042 0.000 1.072 157 A CA -0.832 51.217 52.037 0.020 0.000 0.691 157 A CB 2.207 21.217 19.000 0.017 0.000 1.291 157 A HN 0.269 nan 8.150 nan 0.000 0.404 158 V N 2.145 122.117 119.914 0.095 0.000 2.588 158 V HA 0.648 4.768 4.120 -0.000 0.000 0.304 158 V C -0.991 175.193 176.094 0.150 0.000 1.042 158 V CA -0.487 61.896 62.300 0.139 0.000 0.877 158 V CB 1.804 33.750 31.823 0.205 0.000 0.996 158 V HN 0.872 nan 8.190 nan 0.000 0.425 159 V N 8.155 128.130 119.914 0.102 0.000 2.432 159 V HA 0.457 4.577 4.120 -0.000 0.000 0.275 159 V C 0.193 176.324 176.094 0.061 0.000 1.043 159 V CA -0.246 62.087 62.300 0.054 0.000 0.925 159 V CB 1.265 33.095 31.823 0.011 0.000 0.985 159 V HN 0.693 nan 8.190 nan 0.000 0.466 160 I N 3.753 124.365 120.570 0.071 0.000 2.321 160 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 160 I C 0.279 176.339 176.117 -0.095 0.000 0.998 160 I CA 0.096 61.364 61.300 -0.054 0.000 1.227 160 I CB 1.604 39.655 38.000 0.085 0.000 1.368 160 I HN 0.487 nan 8.210 nan 0.000 0.466 161 S N 5.513 121.095 115.700 -0.196 0.000 2.577 161 S HA 0.231 4.701 4.470 -0.000 0.000 0.294 161 S C -0.674 173.842 174.600 -0.140 0.000 1.161 161 S CA -0.403 57.722 58.200 -0.125 0.000 1.143 161 S CB 0.723 63.868 63.200 -0.091 0.000 0.991 161 S HN 0.705 nan 8.310 nan 0.000 0.475 162 c N 5.248 123.791 118.600 -0.095 0.000 2.203 162 c HA 0.866 5.436 4.570 -0.000 0.000 0.325 162 c C 0.401 174.466 174.090 -0.043 0.000 1.156 162 c CA -0.047 56.236 56.329 -0.077 0.000 1.597 162 c CB -1.819 40.657 42.510 -0.058 0.000 2.148 162 c HN 0.940 nan 8.230 nan 0.000 0.472 163 A N 5.077 127.874 122.820 -0.040 0.000 2.557 163 A HA 0.694 5.014 4.320 -0.000 0.000 0.292 163 A C 0.372 177.945 177.584 -0.019 0.000 1.139 163 A CA -0.543 51.479 52.037 -0.025 0.000 0.665 163 A CB 0.529 19.515 19.000 -0.024 0.000 1.285 163 A HN 0.750 nan 8.150 nan 0.000 0.433 164 K N -0.637 119.756 120.400 -0.013 0.000 2.357 164 K HA -0.385 3.935 4.320 -0.000 0.000 0.142 164 K C 1.094 177.689 176.600 -0.008 0.000 0.737 164 K CA 2.806 59.088 56.287 -0.008 0.000 0.828 164 K CB -1.083 31.413 32.500 -0.007 0.000 0.475 164 K HN 0.856 nan 8.250 nan 0.000 0.957 165 D N -0.301 120.095 120.400 -0.006 0.000 2.075 165 D HA 0.063 4.703 4.640 -0.000 0.000 0.196 165 D C 1.288 177.585 176.300 -0.004 0.000 0.985 165 D CA 1.612 55.610 54.000 -0.003 0.000 0.834 165 D CB -0.243 40.558 40.800 0.002 0.000 0.987 165 D HN 0.557 nan 8.370 nan 0.000 0.452 166 G N -0.888 107.908 108.800 -0.007 0.000 3.039 166 G HA2 0.485 4.445 3.960 -0.000 0.000 0.202 166 G HA3 0.485 4.445 3.960 -0.000 0.000 0.202 166 G C -1.602 173.280 174.900 -0.031 0.000 1.151 166 G CA -0.113 44.982 45.100 -0.008 0.000 0.836 166 G HN 0.223 nan 8.290 nan 0.000 0.598 167 V N 0.264 120.158 119.914 -0.032 0.000 2.680 167 V HA 0.795 4.915 4.120 -0.000 0.000 0.309 167 V C -0.873 175.133 176.094 -0.148 0.000 1.052 167 V CA -0.801 61.423 62.300 -0.127 0.000 0.908 167 V CB 1.653 33.379 31.823 -0.161 0.000 1.001 167 V HN 0.739 nan 8.190 nan 0.000 0.431 168 K N 4.884 125.133 120.400 -0.251 0.000 2.259 168 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 168 K C -1.835 174.539 176.600 -0.376 0.000 0.936 168 K CA -0.553 55.636 56.287 -0.163 0.000 0.810 168 K CB 1.578 34.045 32.500 -0.055 0.000 1.143 168 K HN 0.574 nan 8.250 nan 0.000 0.427 169 F N 1.207 121.187 119.950 0.050 0.000 2.482 169 F HA 0.414 4.941 4.527 0.000 0.000 0.331 169 F C -0.219 175.602 175.800 0.034 0.000 1.115 169 F CA -0.517 57.516 58.000 0.056 0.000 0.955 169 F CB 2.295 41.330 39.000 0.058 0.000 1.136 169 F HN 0.332 nan 8.300 nan 0.000 0.452 170 S N 1.494 117.301 115.700 0.177 0.000 2.549 170 S HA 0.960 5.429 4.470 -0.000 0.000 0.280 170 S C -1.015 173.635 174.600 0.084 0.000 1.109 170 S CA -0.901 57.362 58.200 0.105 0.000 0.905 170 S CB 2.113 65.347 63.200 0.058 0.000 1.081 170 S HN 0.856 nan 8.310 nan 0.000 0.477 171 A N 1.404 124.257 122.820 0.055 0.000 2.606 171 A HA 0.965 5.285 4.320 -0.000 0.000 0.293 171 A C -0.844 176.754 177.584 0.022 0.000 1.082 171 A CA -0.766 51.291 52.037 0.034 0.000 0.685 171 A CB 1.528 20.541 19.000 0.022 0.000 1.284 171 A HN 1.529 nan 8.150 nan 0.000 0.408 172 S N -0.617 115.091 115.700 0.014 0.000 2.552 172 S HA 0.932 5.402 4.470 -0.000 0.000 0.272 172 S C -0.290 174.313 174.600 0.005 0.000 1.150 172 S CA -0.027 58.179 58.200 0.010 0.000 0.849 172 S CB 1.103 64.309 63.200 0.010 0.000 1.113 172 S HN 2.622 nan 8.310 nan 0.000 0.458 173 G N 0.452 109.255 108.800 0.005 0.000 2.427 173 G HA2 0.476 4.436 3.960 -0.000 0.000 0.306 173 G HA3 0.476 4.436 3.960 -0.000 0.000 0.306 173 G C -0.199 174.702 174.900 0.001 0.000 1.280 173 G CA -0.347 44.754 45.100 0.002 0.000 0.837 173 G HN 0.627 nan 8.290 nan 0.000 0.482 174 E N -0.649 119.551 120.200 -0.001 0.000 2.108 174 E HA -0.198 4.152 4.350 -0.000 0.000 0.203 174 E C 2.448 179.047 176.600 -0.001 0.000 1.022 174 E CA 1.489 57.887 56.400 -0.002 0.000 0.823 174 E CB -0.084 29.614 29.700 -0.005 0.000 0.744 174 E HN 0.345 nan 8.360 nan 0.000 0.456 175 L N -0.639 120.584 121.223 -0.000 0.000 2.042 175 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 175 L C 1.272 178.144 176.870 0.003 0.000 1.076 175 L CA 1.427 56.267 54.840 0.000 0.000 0.749 175 L CB -0.137 41.925 42.059 0.004 0.000 0.893 175 L HN 0.332 nan 8.230 nan 0.000 0.432 176 G N -1.889 106.915 108.800 0.005 0.000 2.356 176 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.266 176 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.266 176 G C -1.636 173.270 174.900 0.009 0.000 1.312 176 G CA -0.641 44.463 45.100 0.006 0.000 0.922 176 G HN 0.214 nan 8.290 nan 0.000 0.480 177 N N -0.663 118.043 118.700 0.011 0.000 2.384 177 N HA 0.666 5.406 4.740 -0.000 0.000 0.301 177 N C -0.164 175.357 175.510 0.019 0.000 1.133 177 N CA 0.013 53.071 53.050 0.015 0.000 0.853 177 N CB 2.243 40.738 38.487 0.014 0.000 1.241 177 N HN 0.944 nan 8.380 nan 0.000 0.502 178 G N 0.124 108.938 108.800 0.024 0.000 2.719 178 G HA2 0.545 4.505 3.960 -0.000 0.000 0.298 178 G HA3 0.545 4.505 3.960 -0.000 0.000 0.298 178 G C -1.692 173.235 174.900 0.044 0.000 1.411 178 G CA -0.700 44.418 45.100 0.029 0.000 0.991 178 G HN 0.772 nan 8.290 nan 0.000 0.509 179 N N -0.453 118.277 118.700 0.052 0.000 2.277 179 N HA 0.657 5.396 4.740 -0.000 0.000 0.286 179 N C -1.341 174.225 175.510 0.093 0.000 1.140 179 N CA -0.911 52.188 53.050 0.080 0.000 0.799 179 N CB 2.113 40.640 38.487 0.068 0.000 1.596 179 N HN 0.412 nan 8.380 nan 0.000 0.473 180 I N 0.495 121.159 120.570 0.156 0.000 2.389 180 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 180 I C -0.455 175.805 176.117 0.238 0.000 0.999 180 I CA -0.755 60.644 61.300 0.165 0.000 1.129 180 I CB 1.669 39.742 38.000 0.121 0.000 1.288 180 I HN 0.356 nan 8.210 nan 0.000 0.444 181 K N 7.025 127.515 120.400 0.150 0.000 2.235 181 K HA 0.669 4.989 4.320 -0.000 0.000 0.266 181 K C -1.097 175.579 176.600 0.127 0.000 0.980 181 K CA -0.543 55.819 56.287 0.125 0.000 0.849 181 K CB 2.032 34.573 32.500 0.069 0.000 1.098 181 K HN 0.473 nan 8.250 nan 0.000 0.445 182 L N 2.298 123.605 121.223 0.140 0.000 2.346 182 L HA 0.433 4.773 4.340 -0.000 0.000 0.276 182 L C -0.120 176.794 176.870 0.073 0.000 1.006 182 L CA -0.509 54.408 54.840 0.128 0.000 0.817 182 L CB 2.009 44.197 42.059 0.215 0.000 1.272 182 L HN 0.788 nan 8.230 nan 0.000 0.421 183 S N 0.983 116.716 115.700 0.055 0.000 2.704 183 S HA 0.511 4.981 4.470 -0.000 0.000 0.296 183 S C -0.892 173.724 174.600 0.026 0.000 1.138 183 S CA -0.946 57.273 58.200 0.033 0.000 0.875 183 S CB 1.782 64.997 63.200 0.026 0.000 1.151 183 S HN 0.506 nan 8.310 nan 0.000 0.500 184 Q N 1.737 121.547 119.800 0.016 0.000 2.349 184 Q HA 0.357 4.697 4.340 -0.000 0.000 0.287 184 Q C 0.571 176.577 176.000 0.011 0.000 1.044 184 Q CA 0.855 56.664 55.803 0.010 0.000 0.918 184 Q CB -1.415 27.326 28.738 0.005 0.000 1.242 184 Q HN 1.751 nan 8.270 nan 0.000 0.405 195 V N 2.597 122.513 119.914 0.005 0.000 2.443 195 V HA 0.805 4.925 4.120 -0.000 0.000 0.293 195 V C 0.210 176.304 176.094 -0.001 0.000 1.021 195 V CA 0.215 62.518 62.300 0.005 0.000 0.848 195 V CB 1.775 33.612 31.823 0.023 0.000 0.998 195 V HN 1.390 nan 8.190 nan 0.000 0.424 196 T N 2.826 117.372 114.554 -0.014 0.000 2.907 196 T HA 0.855 5.205 4.350 -0.000 0.000 0.292 196 T C -0.871 173.815 174.700 -0.025 0.000 1.043 196 T CA -0.691 61.398 62.100 -0.017 0.000 1.003 196 T CB 2.063 70.916 68.868 -0.024 0.000 1.084 196 T HN 0.364 nan 8.240 nan 0.000 0.483 197 I N 1.780 122.338 120.570 -0.021 0.000 2.497 197 I HA 0.310 4.480 4.170 -0.000 0.000 0.284 197 I C -0.319 175.785 176.117 -0.021 0.000 1.060 197 I CA -0.696 60.589 61.300 -0.024 0.000 1.071 197 I CB 1.958 39.948 38.000 -0.017 0.000 1.216 197 I HN 0.721 nan 8.210 nan 0.000 0.442 198 E N 8.524 128.709 120.200 -0.025 0.000 2.130 198 E HA 0.332 4.682 4.350 -0.000 0.000 0.284 198 E C -1.367 175.227 176.600 -0.009 0.000 1.018 198 E CA -0.430 55.961 56.400 -0.015 0.000 0.817 198 E CB 1.455 31.145 29.700 -0.015 0.000 1.078 198 E HN 0.603 nan 8.360 nan 0.000 0.396 199 M N 6.351 125.948 119.600 -0.005 0.000 2.093 199 M HA 0.201 4.681 4.480 -0.000 0.000 0.297 199 M C 0.152 176.454 176.300 0.003 0.000 0.938 199 M CA -0.504 54.795 55.300 -0.001 0.000 0.920 199 M CB 0.962 33.558 32.600 -0.007 0.000 1.517 199 M HN 0.326 nan 8.290 nan 0.000 0.427 200 N N 3.740 122.446 118.700 0.010 0.000 2.270 200 N HA -0.041 4.698 4.740 -0.000 0.000 0.181 200 N C -0.646 174.866 175.510 0.005 0.000 1.016 200 N CA 1.409 54.464 53.050 0.009 0.000 0.870 200 N CB 0.469 38.964 38.487 0.014 0.000 0.979 200 N HN 0.859 nan 8.380 nan 0.000 0.431 201 E N -1.724 118.479 120.200 0.006 0.000 2.392 201 E HA 0.341 4.691 4.350 -0.000 0.000 0.281 201 E C -3.134 173.468 176.600 0.003 0.000 1.088 201 E CA -1.553 54.849 56.400 0.003 0.000 0.850 201 E CB 0.710 30.412 29.700 0.003 0.000 1.267 201 E HN -0.167 nan 8.360 nan 0.000 0.438 202 P HA 0.165 nan 4.420 nan 0.000 0.268 202 P C -0.927 176.374 177.300 0.001 0.000 1.208 202 P CA -0.167 62.931 63.100 -0.004 0.000 0.777 202 P CB 0.598 32.293 31.700 -0.008 0.000 0.875 203 V N 2.116 122.030 119.914 -0.001 0.000 2.891 203 V HA 0.399 4.518 4.120 -0.000 0.000 0.304 203 V C -0.630 175.462 176.094 -0.003 0.000 1.171 203 V CA -0.562 61.743 62.300 0.009 0.000 0.943 203 V CB 2.041 33.884 31.823 0.034 0.000 1.037 203 V HN 0.514 nan 8.190 nan 0.000 0.427 204 Q N 4.112 123.908 119.800 -0.006 0.000 2.321 204 Q HA 0.843 5.182 4.340 -0.000 0.000 0.270 204 Q C -2.201 173.782 176.000 -0.029 0.000 1.032 204 Q CA -0.504 55.288 55.803 -0.019 0.000 0.784 204 Q CB 2.117 30.838 28.738 -0.027 0.000 1.264 204 Q HN 0.756 nan 8.270 nan 0.000 0.448 205 L N 1.668 122.873 121.223 -0.030 0.000 2.359 205 L HA 0.665 5.005 4.340 -0.000 0.000 0.256 205 L C -0.761 175.947 176.870 -0.270 0.000 1.026 205 L CA -0.936 53.804 54.840 -0.166 0.000 0.828 205 L CB 2.988 44.930 42.059 -0.195 0.000 1.406 205 L HN 0.604 nan 8.230 nan 0.000 0.413 206 T N 0.964 115.201 114.554 -0.529 0.000 2.812 206 T HA 0.711 5.061 4.350 -0.000 0.000 0.282 206 T C -1.146 173.173 174.700 -0.635 0.000 0.990 206 T CA -0.275 61.587 62.100 -0.397 0.000 0.960 206 T CB 0.719 69.467 68.868 -0.200 0.000 0.948 206 T HN 0.147 nan 8.240 nan 0.000 0.438 207 F N 0.997 120.988 119.950 0.069 0.000 2.588 207 F HA 0.690 5.217 4.527 -0.000 0.000 0.314 207 F C 0.325 176.162 175.800 0.062 0.000 1.069 207 F CA -1.432 56.618 58.000 0.083 0.000 0.931 207 F CB 1.363 40.429 39.000 0.110 0.000 1.260 207 F HN 0.581 nan 8.300 nan 0.000 0.465 208 A N 2.575 125.561 122.820 0.277 0.000 2.396 208 A HA 0.386 4.706 4.320 -0.000 0.000 0.279 208 A C 0.882 178.477 177.584 0.020 0.000 1.165 208 A CA -0.280 51.841 52.037 0.140 0.000 0.824 208 A CB -0.069 19.052 19.000 0.202 0.000 1.100 208 A HN 0.986 nan 8.150 nan 0.000 0.516 209 L N 2.056 123.235 121.223 -0.073 0.000 2.349 209 L HA -0.174 4.166 4.340 -0.000 0.000 0.220 209 L C 2.689 179.337 176.870 -0.370 0.000 1.130 209 L CA 1.499 56.229 54.840 -0.184 0.000 0.791 209 L CB -0.364 41.595 42.059 -0.167 0.000 0.918 209 L HN 0.954 nan 8.230 nan 0.000 0.444 210 R N -0.395 119.820 120.500 -0.474 0.000 2.081 210 R HA -0.197 4.142 4.340 -0.000 0.000 0.235 210 R C 2.176 177.794 176.300 -1.136 0.000 1.131 210 R CA 1.721 57.343 56.100 -0.797 0.000 0.960 210 R CB -0.319 29.493 30.300 -0.814 0.000 0.856 210 R HN 0.290 nan 8.270 nan 0.000 0.436 211 Y N 0.740 120.671 120.300 -0.615 0.000 2.206 211 Y HA -0.066 4.484 4.550 -0.000 0.000 0.292 211 Y C 2.290 177.504 175.900 -1.143 0.000 1.123 211 Y CA 0.856 58.511 58.100 -0.741 0.000 1.142 211 Y CB -0.211 37.968 38.460 -0.470 0.000 1.006 211 Y HN -0.040 nan 8.280 nan 0.000 0.518 212 L N 0.205 120.998 121.223 -0.716 0.000 2.089 212 L HA -0.319 4.021 4.340 -0.000 0.000 0.213 212 L C 1.674 178.275 176.870 -0.449 0.000 1.079 212 L CA 1.341 55.831 54.840 -0.585 0.000 0.758 212 L CB -0.554 41.332 42.059 -0.288 0.000 0.891 212 L HN 0.377 nan 8.230 nan 0.000 0.433 213 N N -0.912 117.489 118.700 -0.499 0.000 2.463 213 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 213 N C 1.607 177.004 175.510 -0.189 0.000 1.078 213 N CA 0.735 53.567 53.050 -0.364 0.000 0.902 213 N CB 0.101 38.349 38.487 -0.399 0.000 0.970 213 N HN 0.210 nan 8.380 nan 0.000 0.451 214 F N 0.748 120.578 119.950 -0.199 0.000 2.118 214 F HA 0.030 4.557 4.527 -0.000 0.000 0.293 214 F C 1.996 177.776 175.800 -0.034 0.000 1.102 214 F CA 0.224 58.178 58.000 -0.078 0.000 1.247 214 F CB -1.194 37.808 39.000 0.004 0.000 1.017 214 F HN -0.111 nan 8.300 nan 0.000 0.475 215 F N 0.993 120.854 119.950 -0.149 0.000 2.087 215 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 215 F C 2.775 178.440 175.800 -0.225 0.000 1.100 215 F CA 1.693 59.321 58.000 -0.620 0.000 1.226 215 F CB -2.389 36.335 39.000 -0.459 0.000 0.983 215 F HN 0.086 nan 8.300 nan 0.000 0.479 216 T N -2.408 112.225 114.554 0.131 0.000 3.163 216 T HA -0.070 4.280 4.350 -0.000 0.000 0.260 216 T C 1.688 176.383 174.700 -0.008 0.000 1.156 216 T CA 0.393 62.557 62.100 0.106 0.000 1.072 216 T CB -0.179 68.704 68.868 0.026 0.000 0.937 216 T HN -0.043 nan 8.240 nan 0.000 0.528 217 K N 1.953 122.356 120.400 0.005 0.000 2.209 217 K HA 0.189 4.509 4.320 -0.000 0.000 0.204 217 K C 2.330 178.888 176.600 -0.070 0.000 1.048 217 K CA 1.173 57.460 56.287 0.001 0.000 0.940 217 K CB -1.080 31.457 32.500 0.063 0.000 0.729 217 K HN 0.583 nan 8.250 nan 0.000 0.451 218 A N 0.769 123.479 122.820 -0.184 0.000 2.248 218 A HA -0.081 4.239 4.320 -0.000 0.000 0.210 218 A C 1.946 179.255 177.584 -0.459 0.000 1.174 218 A CA 1.398 53.214 52.037 -0.370 0.000 0.750 218 A CB -0.764 17.865 19.000 -0.618 0.000 0.780 218 A HN 0.271 nan 8.150 nan 0.000 0.478 219 T N 1.300 115.688 114.554 -0.276 0.000 2.720 219 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 219 T C -0.314 174.375 174.700 -0.018 0.000 1.037 219 T CA 1.844 63.897 62.100 -0.079 0.000 1.144 219 T CB -1.071 67.819 68.868 0.035 0.000 0.864 219 T HN 0.466 nan 8.240 nan 0.000 0.444 220 P HA 0.047 nan 4.420 nan 0.000 0.226 220 P C 1.051 178.353 177.300 0.003 0.000 1.146 220 P CA 0.708 63.805 63.100 -0.006 0.000 0.773 220 P CB -0.297 31.395 31.700 -0.012 0.000 0.772 221 L N -2.444 118.775 121.223 -0.006 0.000 2.492 221 L HA 0.093 4.433 4.340 -0.000 0.000 0.223 221 L C 0.986 177.896 176.870 0.066 0.000 1.132 221 L CA 0.465 55.318 54.840 0.023 0.000 0.850 221 L CB -0.025 42.045 42.059 0.017 0.000 0.966 221 L HN -0.029 nan 8.230 nan 0.000 0.454 222 S N -2.128 113.632 115.700 0.100 0.000 2.565 222 S HA 0.180 4.650 4.470 -0.000 0.000 0.274 222 S C 0.398 175.073 174.600 0.126 0.000 1.144 222 S CA -0.117 58.154 58.200 0.119 0.000 0.849 222 S CB 1.295 64.601 63.200 0.176 0.000 1.103 222 S HN 0.056 nan 8.310 nan 0.000 0.455 223 S N 1.259 117.011 115.700 0.085 0.000 2.556 223 S HA 0.293 4.763 4.470 -0.000 0.000 0.216 223 S C 0.644 175.285 174.600 0.068 0.000 0.970 223 S CA 0.719 58.963 58.200 0.074 0.000 0.912 223 S CB -0.297 62.930 63.200 0.045 0.000 0.790 223 S HN 1.237 nan 8.310 nan 0.000 0.504 224 T N -1.379 113.211 114.554 0.061 0.000 2.916 224 T HA 0.753 5.103 4.350 -0.000 0.000 0.292 224 T C -1.017 173.665 174.700 -0.031 0.000 1.055 224 T CA -0.703 61.407 62.100 0.016 0.000 1.009 224 T CB 1.745 70.604 68.868 -0.015 0.000 1.118 224 T HN 0.339 nan 8.240 nan 0.000 0.497 225 V N 1.761 121.589 119.914 -0.143 0.000 2.971 225 V HA 0.843 4.963 4.120 -0.000 0.000 0.309 225 V C -0.806 175.069 176.094 -0.365 0.000 1.130 225 V CA -0.243 61.834 62.300 -0.371 0.000 0.964 225 V CB 2.472 33.962 31.823 -0.555 0.000 1.029 225 V HN 1.459 nan 8.190 nan 0.000 0.427 226 T N 4.413 118.717 114.554 -0.417 0.000 2.841 226 T HA 0.786 5.136 4.350 -0.000 0.000 0.283 226 T C -0.898 173.542 174.700 -0.432 0.000 1.000 226 T CA -0.651 61.233 62.100 -0.360 0.000 0.977 226 T CB 1.463 70.161 68.868 -0.283 0.000 0.979 226 T HN 0.574 nan 8.240 nan 0.000 0.446 227 L N 1.913 122.900 121.223 -0.395 0.000 2.329 227 L HA 0.732 5.072 4.340 -0.000 0.000 0.279 227 L C 0.018 176.685 176.870 -0.339 0.000 1.014 227 L CA -0.826 53.780 54.840 -0.390 0.000 0.814 227 L CB 2.208 44.043 42.059 -0.373 0.000 1.257 227 L HN 0.691 nan 8.230 nan 0.000 0.424 228 S N 3.497 118.952 115.700 -0.408 0.000 2.594 228 S HA 0.747 5.217 4.470 -0.000 0.000 0.296 228 S C -0.722 173.679 174.600 -0.332 0.000 1.124 228 S CA -0.574 57.316 58.200 -0.517 0.000 1.011 228 S CB 1.559 64.109 63.200 -1.084 0.000 1.016 228 S HN 0.497 nan 8.310 nan 0.000 0.485 229 M N 2.364 121.939 119.600 -0.042 0.000 2.326 229 M HA 0.486 4.965 4.480 -0.000 0.000 0.292 229 M C -0.873 175.595 176.300 0.280 0.000 1.081 229 M CA -0.296 55.097 55.300 0.156 0.000 0.919 229 M CB 2.397 35.056 32.600 0.099 0.000 1.634 229 M HN 0.549 nan 8.290 nan 0.000 0.451 230 S N 1.037 116.913 115.700 0.294 0.000 2.595 230 S HA 0.768 5.238 4.470 -0.000 0.000 0.281 230 S C -0.774 173.896 174.600 0.116 0.000 1.117 230 S CA -0.733 57.561 58.200 0.158 0.000 0.873 230 S CB 2.052 65.292 63.200 0.066 0.000 1.108 230 S HN 0.766 nan 8.310 nan 0.000 0.477 231 A N 2.147 125.005 122.820 0.063 0.000 2.561 231 A HA 0.330 4.650 4.320 -0.000 0.000 0.251 231 A C 0.340 177.948 177.584 0.041 0.000 1.062 231 A CA 0.502 52.564 52.037 0.042 0.000 0.761 231 A CB -0.483 18.528 19.000 0.018 0.000 0.986 231 A HN 0.919 nan 8.150 nan 0.000 0.510 232 D N -1.012 119.412 120.400 0.042 0.000 3.017 232 D HA -0.163 4.477 4.640 -0.000 0.000 0.220 232 D C -0.029 176.311 176.300 0.066 0.000 1.141 232 D CA 1.547 55.569 54.000 0.037 0.000 0.848 232 D CB -2.121 38.689 40.800 0.018 0.000 1.102 232 D HN 1.327 nan 8.370 nan 0.000 0.427 233 V N -4.526 115.456 119.914 0.114 0.000 3.078 233 V HA 0.822 4.942 4.120 -0.000 0.000 0.311 233 V C -2.675 173.564 176.094 0.242 0.000 1.138 233 V CA -1.964 60.423 62.300 0.145 0.000 1.007 233 V CB 2.450 34.334 31.823 0.102 0.000 1.045 233 V HN -0.295 nan 8.190 nan 0.000 0.432 234 P HA 0.261 nan 4.420 nan 0.000 0.269 234 P C -0.547 176.943 177.300 0.317 0.000 1.215 234 P CA -0.168 63.133 63.100 0.334 0.000 0.780 234 P CB 0.328 32.238 31.700 0.350 0.000 0.898 235 L N 3.490 124.865 121.223 0.253 0.000 2.426 235 L HA 0.228 4.568 4.340 -0.000 0.000 0.271 235 L C -0.833 175.963 176.870 -0.123 0.000 1.169 235 L CA 0.167 54.980 54.840 -0.045 0.000 0.836 235 L CB 0.454 42.181 42.059 -0.554 0.000 1.112 235 L HN 0.065 nan 8.230 nan 0.000 0.465 236 V N 5.178 124.906 119.914 -0.309 0.000 2.555 236 V HA 0.587 4.706 4.120 -0.000 0.000 0.302 236 V C -0.535 175.299 176.094 -0.434 0.000 1.038 236 V CA -0.757 61.234 62.300 -0.516 0.000 0.887 236 V CB 1.724 33.110 31.823 -0.728 0.000 0.991 236 V HN 0.537 nan 8.190 nan 0.000 0.434 237 V N 3.574 123.264 119.914 -0.373 0.000 2.483 237 V HA 0.550 4.670 4.120 -0.000 0.000 0.297 237 V C -0.391 175.524 176.094 -0.299 0.000 1.027 237 V CA -0.460 61.654 62.300 -0.310 0.000 0.855 237 V CB 1.702 33.490 31.823 -0.059 0.000 0.995 237 V HN 0.994 nan 8.190 nan 0.000 0.424 238 E N 3.324 123.270 120.200 -0.424 0.000 2.234 238 E HA 0.579 4.929 4.350 -0.000 0.000 0.266 238 E C -2.059 174.324 176.600 -0.362 0.000 0.877 238 E CA -0.654 55.547 56.400 -0.333 0.000 0.758 238 E CB 1.950 31.437 29.700 -0.355 0.000 1.170 238 E HN 0.653 nan 8.360 nan 0.000 0.415 239 Y N 2.596 122.871 120.300 -0.042 0.000 2.326 239 Y HA 0.321 4.871 4.550 -0.000 0.000 0.331 239 Y C -0.043 175.871 175.900 0.023 0.000 0.962 239 Y CA -0.944 57.163 58.100 0.012 0.000 1.167 239 Y CB 1.660 40.165 38.460 0.075 0.000 1.148 239 Y HN 0.345 nan 8.280 nan 0.000 0.463 240 K N 3.381 123.858 120.400 0.128 0.000 2.270 240 K HA 0.422 4.742 4.320 -0.000 0.000 0.276 240 K C -0.781 175.879 176.600 0.100 0.000 1.023 240 K CA 0.076 56.426 56.287 0.107 0.000 0.955 240 K CB 0.458 32.990 32.500 0.054 0.000 0.975 240 K HN 0.598 nan 8.250 nan 0.000 0.471 241 I N 3.643 124.256 120.570 0.073 0.000 2.347 241 I HA 0.194 4.364 4.170 -0.000 0.000 0.283 241 I C 0.077 176.199 176.117 0.008 0.000 1.058 241 I CA -0.778 60.542 61.300 0.034 0.000 1.202 241 I CB 1.068 39.075 38.000 0.012 0.000 1.386 241 I HN 0.765 nan 8.210 nan 0.000 0.475 242 A N 5.671 128.496 122.820 0.009 0.000 1.837 242 A HA -0.245 4.075 4.320 -0.000 0.000 0.245 242 A C 1.077 178.652 177.584 -0.015 0.000 1.223 242 A CA 1.136 53.170 52.037 -0.005 0.000 0.759 242 A CB -1.166 17.823 19.000 -0.018 0.000 1.147 242 A HN 0.977 nan 8.150 nan 0.000 0.305 243 D N -1.872 118.526 120.400 -0.004 0.000 3.028 243 D HA -0.377 4.263 4.640 -0.000 0.000 0.211 243 D C 0.729 177.018 176.300 -0.019 0.000 1.136 243 D CA 2.020 56.016 54.000 -0.007 0.000 0.987 243 D CB -1.843 38.953 40.800 -0.008 0.000 1.128 243 D HN 1.235 nan 8.370 nan 0.000 0.406 244 M N -1.571 118.008 119.600 -0.035 0.000 2.414 244 M HA 0.433 4.913 4.480 -0.000 0.000 0.251 244 M C 0.934 177.196 176.300 -0.064 0.000 1.116 244 M CA 1.242 56.509 55.300 -0.055 0.000 1.056 244 M CB 1.529 34.069 32.600 -0.100 0.000 1.388 244 M HN 0.071 nan 8.290 nan 0.000 0.487 245 G N 0.215 108.975 108.800 -0.067 0.000 2.455 245 G HA2 0.291 4.251 3.960 -0.000 0.000 0.223 245 G HA3 0.291 4.251 3.960 -0.000 0.000 0.223 245 G C -1.604 173.232 174.900 -0.107 0.000 1.226 245 G CA -0.314 44.682 45.100 -0.174 0.000 0.948 245 G HN 0.735 nan 8.290 nan 0.000 0.478 246 H N -1.807 117.254 119.070 -0.015 0.000 2.967 246 H HA 0.679 5.235 4.556 -0.000 0.000 0.318 246 H C -2.156 173.139 175.328 -0.057 0.000 1.375 246 H CA -0.874 55.160 56.048 -0.023 0.000 1.132 246 H CB 1.628 31.367 29.762 -0.039 0.000 1.848 246 H HN 0.664 nan 8.280 nan 0.000 0.524 247 L N 1.618 122.930 121.223 0.148 0.000 2.305 247 L HA 0.416 4.756 4.340 -0.000 0.000 0.284 247 L C -0.348 176.432 176.870 -0.150 0.000 1.013 247 L CA -0.252 54.554 54.840 -0.056 0.000 0.819 247 L CB 1.265 43.248 42.059 -0.127 0.000 1.227 247 L HN 0.537 nan 8.230 nan 0.000 0.417 248 K N 4.457 124.692 120.400 -0.276 0.000 2.376 248 K HA 0.474 4.794 4.320 -0.000 0.000 0.257 248 K C -1.593 174.718 176.600 -0.481 0.000 0.939 248 K CA -0.602 55.471 56.287 -0.356 0.000 0.809 248 K CB 1.769 34.102 32.500 -0.278 0.000 1.121 248 K HN 0.346 nan 8.250 nan 0.000 0.425 249 Y N 1.508 121.573 120.300 -0.391 0.000 2.409 249 Y HA 0.373 4.923 4.550 -0.000 0.000 0.339 249 Y C -0.538 175.038 175.900 -0.540 0.000 1.033 249 Y CA -0.749 57.009 58.100 -0.571 0.000 1.094 249 Y CB 1.173 38.800 38.460 -1.389 0.000 1.210 249 Y HN 0.394 nan 8.280 nan 0.000 0.456 250 Y N 2.523 122.752 120.300 -0.118 0.000 2.409 250 Y HA 0.619 5.169 4.550 -0.000 0.000 0.343 250 Y C -1.045 174.952 175.900 0.163 0.000 0.973 250 Y CA -1.101 57.006 58.100 0.012 0.000 1.064 250 Y CB 1.958 40.428 38.460 0.016 0.000 1.207 250 Y HN 0.444 nan 8.280 nan 0.000 0.452 251 L N 2.784 124.217 121.223 0.349 0.000 2.439 251 L HA 0.851 5.191 4.340 -0.000 0.000 0.270 251 L C -0.577 176.511 176.870 0.363 0.000 0.972 251 L CA -0.738 54.314 54.840 0.353 0.000 0.836 251 L CB 1.412 43.699 42.059 0.380 0.000 1.255 251 L HN 0.719 nan 8.230 nan 0.000 0.404 252 A N 6.468 129.450 122.820 0.270 0.000 2.511 252 A HA 0.573 4.893 4.320 -0.000 0.000 0.242 252 A C -2.279 175.481 177.584 0.294 0.000 1.069 252 A CA -0.828 51.359 52.037 0.250 0.000 0.763 252 A CB -0.822 18.264 19.000 0.143 0.000 1.001 252 A HN 0.605 nan 8.150 nan 0.000 0.498 253 P HA 0.047 nan 4.420 nan 0.000 0.266 253 P C -0.336 176.920 177.300 -0.073 0.000 1.193 253 P CA 0.155 63.160 63.100 -0.159 0.000 0.770 253 P CB 0.386 31.971 31.700 -0.192 0.000 0.836 254 K N 2.923 123.238 120.400 -0.141 0.000 2.118 254 K HA 0.457 4.777 4.320 -0.000 0.000 0.267 254 K C -0.183 176.378 176.600 -0.064 0.000 0.991 254 K CA -0.746 55.518 56.287 -0.038 0.000 0.916 254 K CB 0.668 33.171 32.500 0.006 0.000 1.041 254 K HN 0.408 nan 8.250 nan 0.000 0.455 255 I N 0.000 120.556 120.570 -0.023 0.000 2.984 255 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 255 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 255 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494