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 1snz_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHMASVTRAV FGELPSGGGT VEKFQLQSDL LRVDIISWGC TITALEVKDR DATA SEQUENCE QGRASDVVLG FAELEGYLQK QPYFGAVIGR VANRIAKGTF KVDGKEYHLA DATA SEQUENCE INKEPNSLHG GVRGFDKVLW TPRVLSNGVQ FSRISPDGEE GYPGELKVWV DATA SEQUENCE TYTLDGGELI VNYRAQASQA TPVNLTNHSY FNLAGQASPN INDHEVTIEA DATA SEQUENCE DTYLPVDETL IPTGEVAPVQ GTAFDLRKPV ELGKHLQDFH LNGFDHNFCL DATA SEQUENCE KGSKEKHFCA RVHHAASGRV LEVYTTQPGV QFYTGNFLDG TLKGKNGAVY DATA SEQUENCE PKHSGFCLET QNWPDAVNQP RFPPVLLRPG EEYDHTTWFK FSVA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 175.006 174.900 0.176 0.000 0.946 -1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 0 H N 1.068 120.164 119.070 0.044 0.000 2.670 0 H HA 0.565 5.122 4.556 0.002 0.000 0.361 0 H C 0.159 175.513 175.328 0.044 0.000 1.169 0 H CA -1.164 54.907 56.048 0.039 0.000 1.198 0 H CB 2.309 32.090 29.762 0.032 0.000 1.700 0 H HN 0.459 nan 8.280 nan 0.000 0.542 1 M N 1.972 121.679 119.600 0.178 0.000 2.239 1 M HA 0.173 4.654 4.480 0.001 0.000 0.348 1 M C -0.002 176.361 176.300 0.105 0.000 1.239 1 M CA 0.010 55.374 55.300 0.108 0.000 1.114 1 M CB 0.375 33.011 32.600 0.060 0.000 1.641 1 M HN 0.709 nan 8.290 nan 0.000 0.453 2 A N 3.341 126.215 122.820 0.090 0.000 2.366 2 A HA 0.539 4.859 4.320 0.001 0.000 0.249 2 A C -0.038 177.585 177.584 0.065 0.000 1.084 2 A CA -0.260 51.825 52.037 0.080 0.000 0.794 2 A CB 0.095 19.142 19.000 0.078 0.000 1.034 2 A HN 0.869 nan 8.150 nan 0.000 0.491 3 S N -0.020 115.718 115.700 0.062 0.000 2.608 3 S HA 0.691 5.161 4.470 0.001 0.000 0.291 3 S C -0.536 174.099 174.600 0.058 0.000 1.146 3 S CA -0.627 57.605 58.200 0.054 0.000 1.043 3 S CB 1.351 64.582 63.200 0.050 0.000 1.037 3 S HN 0.829 nan 8.310 nan 0.000 0.520 4 V N 2.227 122.178 119.914 0.061 0.000 2.604 4 V HA 0.685 4.806 4.120 0.001 0.000 0.305 4 V C -0.167 175.979 176.094 0.087 0.000 1.043 4 V CA -0.610 61.740 62.300 0.083 0.000 0.888 4 V CB 1.783 33.658 31.823 0.086 0.000 0.995 4 V HN 1.145 nan 8.190 nan 0.000 0.429 5 T N 3.118 117.728 114.554 0.094 0.000 2.893 5 T HA 0.809 5.160 4.350 0.001 0.000 0.291 5 T C -0.589 174.136 174.700 0.042 0.000 1.028 5 T CA -0.967 61.170 62.100 0.061 0.000 0.995 5 T CB 2.202 71.090 68.868 0.032 0.000 1.051 5 T HN 0.889 nan 8.240 nan 0.000 0.470 6 R N 0.111 120.594 120.500 -0.028 0.000 2.771 6 R HA 0.905 5.246 4.340 0.001 0.000 0.274 6 R C -1.706 174.480 176.300 -0.191 0.000 0.987 6 R CA -1.155 54.814 56.100 -0.218 0.000 0.908 6 R CB 1.806 31.930 30.300 -0.293 0.000 1.213 6 R HN 0.890 nan 8.270 nan 0.000 0.468 7 A N 1.388 124.045 122.820 -0.273 0.000 2.586 7 A HA 0.491 4.812 4.320 0.001 0.000 0.290 7 A C -1.339 176.178 177.584 -0.111 0.000 1.086 7 A CA -0.772 51.185 52.037 -0.134 0.000 0.665 7 A CB 1.753 20.717 19.000 -0.060 0.000 1.279 7 A HN 0.389 nan 8.150 nan 0.000 0.423 8 V N 1.463 121.359 119.914 -0.031 0.000 2.488 8 V HA 0.237 4.358 4.120 0.001 0.000 0.277 8 V C 0.716 176.866 176.094 0.093 0.000 1.046 8 V CA 0.523 62.833 62.300 0.017 0.000 0.986 8 V CB 0.682 32.508 31.823 0.006 0.000 0.989 8 V HN 0.929 nan 8.190 nan 0.000 0.475 9 F N 3.853 123.776 119.950 -0.046 0.000 2.453 9 F HA 0.620 5.147 4.527 0.001 0.000 0.284 9 F C 1.067 176.856 175.800 -0.017 0.000 1.065 9 F CA 0.703 58.688 58.000 -0.025 0.000 1.411 9 F CB 0.402 39.397 39.000 -0.008 0.000 1.131 9 F HN 0.575 nan 8.300 nan 0.000 0.582 10 G N -0.228 108.522 108.800 -0.083 0.000 2.606 10 G HA2 0.451 4.412 3.960 0.001 0.000 0.300 10 G HA3 0.451 4.412 3.960 0.001 0.000 0.300 10 G C -1.912 172.937 174.900 -0.085 0.000 1.360 10 G CA -0.633 44.340 45.100 -0.210 0.000 0.783 10 G HN -0.008 nan 8.290 nan 0.000 0.484 11 E N -0.227 119.903 120.200 -0.117 0.000 2.260 11 E HA 0.536 4.887 4.350 0.001 0.000 0.266 11 E C -0.563 175.970 176.600 -0.112 0.000 0.887 11 E CA -0.571 55.782 56.400 -0.078 0.000 0.777 11 E CB 1.424 31.087 29.700 -0.061 0.000 1.205 11 E HN 0.460 nan 8.360 nan 0.000 0.414 12 L N 6.183 127.344 121.223 -0.105 0.000 2.455 12 L HA 0.304 4.645 4.340 0.001 0.000 0.272 12 L C -1.750 175.065 176.870 -0.092 0.000 1.174 12 L CA -1.661 53.092 54.840 -0.146 0.000 0.869 12 L CB 0.123 42.111 42.059 -0.119 0.000 1.130 12 L HN 0.484 nan 8.230 nan 0.000 0.474 13 P HA -0.019 nan 4.420 nan 0.000 0.269 13 P C 0.032 177.309 177.300 -0.038 0.000 1.217 13 P CA -0.052 63.005 63.100 -0.070 0.000 0.783 13 P CB 0.609 32.264 31.700 -0.077 0.000 0.898 14 S N 0.291 115.976 115.700 -0.026 0.000 3.783 14 S HA -0.110 4.361 4.470 0.001 0.000 0.360 14 S C 1.067 175.666 174.600 -0.001 0.000 1.006 14 S CA 0.903 59.098 58.200 -0.009 0.000 1.115 14 S CB -2.275 60.925 63.200 0.001 0.000 0.893 14 S HN 1.154 nan 8.310 nan 0.000 0.475 15 G N -0.029 108.768 108.800 -0.006 0.000 2.361 15 G HA2 -0.272 3.689 3.960 0.001 0.000 0.294 15 G HA3 -0.272 3.689 3.960 0.001 0.000 0.294 15 G C 1.091 176.000 174.900 0.016 0.000 1.004 15 G CA 0.738 45.840 45.100 0.003 0.000 0.870 15 G HN 1.491 nan 8.290 nan 0.000 0.510 16 G N -0.667 108.140 108.800 0.012 0.000 2.470 16 G HA2 0.461 4.422 3.960 0.001 0.000 0.220 16 G HA3 0.461 4.422 3.960 0.001 0.000 0.220 16 G C 1.285 176.221 174.900 0.060 0.000 1.121 16 G CA 1.504 46.627 45.100 0.039 0.000 0.766 16 G HN 2.158 nan 8.290 nan 0.000 0.553 17 G N -2.419 106.405 108.800 0.040 0.000 2.381 17 G HA2 0.193 4.154 3.960 0.001 0.000 0.672 17 G HA3 0.193 4.154 3.960 0.001 0.000 0.672 17 G C -0.625 174.309 174.900 0.057 0.000 1.324 17 G CA -0.361 44.775 45.100 0.060 0.000 0.975 17 G HN 0.458 nan 8.290 nan 0.000 0.593 18 T N 0.595 115.194 114.554 0.075 0.000 2.743 18 T HA 0.522 4.873 4.350 0.001 0.000 0.293 18 T C 0.499 175.278 174.700 0.132 0.000 0.945 18 T CA -0.241 61.905 62.100 0.077 0.000 1.030 18 T CB 1.382 70.290 68.868 0.067 0.000 0.912 18 T HN 0.816 nan 8.240 nan 0.000 0.483 19 V N 4.611 124.605 119.914 0.134 0.000 2.439 19 V HA 0.320 4.441 4.120 0.001 0.000 0.282 19 V C 0.449 176.668 176.094 0.209 0.000 1.039 19 V CA -0.595 61.837 62.300 0.220 0.000 0.913 19 V CB 1.345 33.322 31.823 0.257 0.000 0.983 19 V HN 0.839 nan 8.190 nan 0.000 0.460 20 E N 2.938 123.264 120.200 0.209 0.000 2.232 20 E HA 0.552 4.903 4.350 0.001 0.000 0.265 20 E C -0.648 175.915 176.600 -0.062 0.000 1.001 20 E CA -0.909 55.494 56.400 0.005 0.000 0.870 20 E CB 2.049 31.602 29.700 -0.245 0.000 1.175 20 E HN 0.551 nan 8.360 nan 0.000 0.407 21 K N 1.709 121.927 120.400 -0.304 0.000 2.345 21 K HA 0.399 4.720 4.320 0.001 0.000 0.255 21 K C -1.692 174.635 176.600 -0.455 0.000 0.934 21 K CA -0.490 55.648 56.287 -0.249 0.000 0.801 21 K CB 0.696 33.082 32.500 -0.190 0.000 1.137 21 K HN 0.264 nan 8.250 nan 0.000 0.424 22 F N 2.403 122.358 119.950 0.009 0.000 2.467 22 F HA 0.299 4.827 4.527 0.001 0.000 0.336 22 F C -0.029 175.758 175.800 -0.020 0.000 1.123 22 F CA -0.647 57.362 58.000 0.015 0.000 0.964 22 F CB 2.041 41.065 39.000 0.040 0.000 1.136 22 F HN 0.441 nan 8.300 nan 0.000 0.447 23 Q N 4.742 124.618 119.800 0.128 0.000 2.333 23 Q HA 0.568 4.909 4.340 0.001 0.000 0.265 23 Q C -1.865 174.180 176.000 0.074 0.000 0.989 23 Q CA -0.562 55.280 55.803 0.064 0.000 0.842 23 Q CB 1.261 30.012 28.738 0.022 0.000 1.262 23 Q HN 0.769 nan 8.270 nan 0.000 0.451 24 L N 3.880 125.138 121.223 0.059 0.000 2.265 24 L HA 0.485 4.826 4.340 0.001 0.000 0.289 24 L C -0.446 176.453 176.870 0.048 0.000 1.033 24 L CA -0.484 54.392 54.840 0.060 0.000 0.814 24 L CB 1.457 43.554 42.059 0.064 0.000 1.203 24 L HN 0.698 nan 8.230 nan 0.000 0.423 25 Q N 2.429 122.260 119.800 0.051 0.000 2.347 25 Q HA 0.549 4.890 4.340 0.001 0.000 0.271 25 Q C -0.793 175.241 176.000 0.056 0.000 1.064 25 Q CA -0.436 55.394 55.803 0.044 0.000 0.800 25 Q CB 2.597 31.356 28.738 0.036 0.000 1.304 25 Q HN 0.799 nan 8.270 nan 0.000 0.438 26 S N 1.119 116.851 115.700 0.053 0.000 2.823 26 S HA 0.362 4.832 4.470 0.001 0.000 0.316 26 S C 0.325 174.943 174.600 0.031 0.000 1.116 26 S CA -0.128 58.110 58.200 0.063 0.000 0.911 26 S CB 0.814 64.059 63.200 0.075 0.000 1.276 26 S HN 0.766 nan 8.310 nan 0.000 0.565 27 D N 0.147 120.543 120.400 -0.007 0.000 2.269 27 D HA -0.003 4.638 4.640 0.001 0.000 0.208 27 D C 1.564 177.839 176.300 -0.042 0.000 0.963 27 D CA 0.727 54.691 54.000 -0.060 0.000 0.864 27 D CB -0.369 40.299 40.800 -0.220 0.000 0.936 27 D HN 0.461 nan 8.370 nan 0.000 0.505 28 L N -1.040 120.172 121.223 -0.017 0.000 2.500 28 L HA 0.292 4.633 4.340 0.001 0.000 0.219 28 L C 0.870 177.746 176.870 0.011 0.000 1.057 28 L CA 0.214 55.057 54.840 0.005 0.000 0.854 28 L CB 0.422 42.500 42.059 0.032 0.000 1.078 28 L HN -0.074 nan 8.230 nan 0.000 0.480 29 L N -0.769 120.465 121.223 0.018 0.000 2.341 29 L HA 0.541 4.881 4.340 0.001 0.000 0.254 29 L C -0.893 175.977 176.870 0.001 0.000 1.040 29 L CA -0.886 53.950 54.840 -0.007 0.000 0.837 29 L CB 2.404 44.465 42.059 0.004 0.000 1.425 29 L HN -0.055 nan 8.230 nan 0.000 0.414 30 R N 0.550 121.037 120.500 -0.022 0.000 2.515 30 R HA 0.697 5.038 4.340 0.001 0.000 0.291 30 R C -2.297 173.988 176.300 -0.026 0.000 1.046 30 R CA -0.391 55.703 56.100 -0.011 0.000 0.914 30 R CB 1.846 32.140 30.300 -0.010 0.000 1.191 30 R HN 0.330 nan 8.270 nan 0.000 0.435 31 V N 3.466 123.374 119.914 -0.010 0.000 2.604 31 V HA 0.468 4.589 4.120 0.001 0.000 0.305 31 V C -0.863 175.207 176.094 -0.040 0.000 1.043 31 V CA -0.828 61.455 62.300 -0.028 0.000 0.888 31 V CB 2.027 33.847 31.823 -0.005 0.000 0.995 31 V HN 0.788 nan 8.190 nan 0.000 0.429 32 D N 4.336 124.692 120.400 -0.074 0.000 2.278 32 D HA 0.702 5.342 4.640 0.001 0.000 0.245 32 D C -0.613 175.599 176.300 -0.147 0.000 1.052 32 D CA -0.003 53.942 54.000 -0.091 0.000 0.834 32 D CB 2.192 42.928 40.800 -0.107 0.000 1.194 32 D HN 0.370 nan 8.370 nan 0.000 0.481 33 I N 2.360 122.866 120.570 -0.106 0.000 2.569 33 I HA 0.418 4.589 4.170 0.001 0.000 0.290 33 I C -0.095 176.021 176.117 -0.002 0.000 1.088 33 I CA -1.100 60.106 61.300 -0.157 0.000 1.047 33 I CB 2.113 39.961 38.000 -0.254 0.000 1.237 33 I HN 0.218 nan 8.210 nan 0.000 0.421 34 I N 1.186 121.667 120.570 -0.148 0.000 2.648 34 I HA 0.450 4.621 4.170 0.001 0.000 0.304 34 I C 1.098 177.186 176.117 -0.048 0.000 1.009 34 I CA -0.506 60.780 61.300 -0.022 0.000 1.114 34 I CB 2.165 40.073 38.000 -0.153 0.000 1.293 34 I HN 0.690 nan 8.210 nan 0.000 0.449 35 S N 3.028 118.878 115.700 0.250 0.000 2.595 35 S HA -0.071 4.400 4.470 0.001 0.000 0.235 35 S C 0.341 175.069 174.600 0.214 0.000 0.974 35 S CA -0.114 58.243 58.200 0.260 0.000 0.942 35 S CB -0.209 63.356 63.200 0.608 0.000 0.766 35 S HN 0.814 nan 8.310 nan 0.000 0.536 36 W N 2.184 123.484 121.300 -0.000 0.000 2.311 36 W HA 0.451 5.112 4.660 0.001 0.000 0.317 36 W C 0.665 177.149 176.519 -0.059 0.000 1.065 36 W CA -0.124 57.252 57.345 0.052 0.000 1.364 36 W CB 0.292 29.793 29.460 0.069 0.000 1.233 36 W HN 0.450 nan 8.180 nan 0.000 0.409 37 G N 4.524 113.056 108.800 -0.447 0.000 2.203 37 G HA2 -0.358 3.603 3.960 0.001 0.000 0.263 37 G HA3 -0.358 3.603 3.960 0.001 0.000 0.263 37 G C 0.495 175.035 174.900 -0.600 0.000 1.012 37 G CA -0.078 44.718 45.100 -0.507 0.000 0.749 37 G HN 1.126 nan 8.290 nan 0.000 0.512 38 C N -0.432 118.361 119.300 -0.844 0.000 3.989 38 C HA -0.157 4.303 4.460 0.001 0.000 0.297 38 C C 1.347 176.022 174.990 -0.524 0.000 1.435 38 C CA 0.802 59.227 59.018 -0.987 0.000 2.040 38 C CB -2.900 24.271 27.740 -0.947 0.000 1.308 38 C HN 0.942 nan 8.230 nan 0.000 0.704 39 T N 1.403 115.703 114.554 -0.424 0.000 2.779 39 T HA 0.406 4.757 4.350 0.001 0.000 0.296 39 T C 0.563 175.068 174.700 -0.326 0.000 0.938 39 T CA 0.089 61.999 62.100 -0.316 0.000 1.119 39 T CB 0.700 69.353 68.868 -0.358 0.000 0.891 39 T HN 0.383 nan 8.240 nan 0.000 0.526 40 I N 4.301 124.727 120.570 -0.239 0.000 2.363 40 I HA 0.084 4.255 4.170 0.001 0.000 0.292 40 I C 1.860 177.892 176.117 -0.142 0.000 1.075 40 I CA -0.201 60.964 61.300 -0.225 0.000 1.333 40 I CB 1.006 38.899 38.000 -0.178 0.000 1.415 40 I HN 0.817 nan 8.210 nan 0.000 0.502 41 T N 2.214 116.676 114.554 -0.154 0.000 3.044 41 T HA 0.346 4.697 4.350 0.001 0.000 0.255 41 T C 0.557 175.238 174.700 -0.032 0.000 1.073 41 T CA 0.074 62.146 62.100 -0.047 0.000 1.125 41 T CB 0.453 69.243 68.868 -0.129 0.000 0.908 41 T HN 0.602 nan 8.240 nan 0.000 0.480 42 A N 0.364 123.141 122.820 -0.071 0.000 2.547 42 A HA 0.753 5.074 4.320 0.001 0.000 0.297 42 A C -1.661 175.886 177.584 -0.063 0.000 1.056 42 A CA -0.792 51.212 52.037 -0.055 0.000 0.688 42 A CB 1.447 20.421 19.000 -0.044 0.000 1.282 42 A HN 0.427 nan 8.150 nan 0.000 0.400 43 L N 1.932 123.120 121.223 -0.059 0.000 2.568 43 L HA 0.386 4.727 4.340 0.001 0.000 0.262 43 L C -0.809 175.993 176.870 -0.114 0.000 0.980 43 L CA -0.060 54.730 54.840 -0.083 0.000 0.882 43 L CB 1.436 43.462 42.059 -0.055 0.000 1.198 43 L HN 0.892 nan 8.230 nan 0.000 0.425 44 E N 3.367 123.501 120.200 -0.110 0.000 2.167 44 E HA 0.464 4.815 4.350 0.001 0.000 0.284 44 E C -1.074 175.437 176.600 -0.149 0.000 1.016 44 E CA -0.382 55.958 56.400 -0.099 0.000 0.817 44 E CB 2.258 31.926 29.700 -0.054 0.000 1.080 44 E HN 0.222 nan 8.360 nan 0.000 0.397 45 V N 3.402 123.225 119.914 -0.151 0.000 2.823 45 V HA 0.303 4.424 4.120 0.001 0.000 0.312 45 V C -0.171 175.897 176.094 -0.044 0.000 1.072 45 V CA -1.059 61.147 62.300 -0.155 0.000 0.937 45 V CB 2.175 33.843 31.823 -0.260 0.000 1.013 45 V HN 0.564 nan 8.190 nan 0.000 0.430 46 K N 1.859 122.254 120.400 -0.007 0.000 2.118 46 K HA 0.464 4.784 4.320 0.001 0.000 0.264 46 K C -0.536 176.096 176.600 0.054 0.000 1.000 46 K CA -0.582 55.719 56.287 0.023 0.000 0.929 46 K CB 0.820 33.333 32.500 0.023 0.000 1.021 46 K HN 0.911 nan 8.250 nan 0.000 0.463 47 D N 0.253 120.687 120.400 0.057 0.000 2.564 47 D HA 0.173 4.814 4.640 0.001 0.000 0.273 47 D C 0.625 176.960 176.300 0.058 0.000 1.192 47 D CA -0.509 53.535 54.000 0.074 0.000 1.080 47 D CB 0.381 41.228 40.800 0.078 0.000 1.160 47 D HN 0.295 nan 8.370 nan 0.000 0.607 48 R N -0.969 119.565 120.500 0.056 0.000 2.105 48 R HA -0.119 4.222 4.340 0.001 0.000 0.239 48 R C 1.838 178.157 176.300 0.032 0.000 1.135 48 R CA 1.444 57.569 56.100 0.042 0.000 0.967 48 R CB -0.394 29.927 30.300 0.035 0.000 0.861 48 R HN 0.517 nan 8.270 nan 0.000 0.442 49 Q N -0.097 119.722 119.800 0.032 0.000 2.431 49 Q HA 0.072 4.413 4.340 0.001 0.000 0.210 49 Q C 0.688 176.701 176.000 0.023 0.000 0.958 49 Q CA 0.483 56.301 55.803 0.025 0.000 0.957 49 Q CB 0.601 29.354 28.738 0.025 0.000 1.007 49 Q HN 0.598 nan 8.270 nan 0.000 0.511 50 G N 1.906 110.721 108.800 0.026 0.000 2.166 50 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 50 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 50 G C -0.039 174.872 174.900 0.020 0.000 0.986 50 G CA -0.010 45.102 45.100 0.021 0.000 0.683 50 G HN 0.257 nan 8.290 nan 0.000 0.527 51 R N 0.318 120.833 120.500 0.025 0.000 2.298 51 R HA 0.554 4.895 4.340 0.001 0.000 0.310 51 R C 0.458 176.771 176.300 0.022 0.000 1.068 51 R CA 0.367 56.481 56.100 0.023 0.000 0.957 51 R CB 1.195 31.512 30.300 0.028 0.000 1.003 51 R HN 0.453 nan 8.270 nan 0.000 0.454 52 A N 2.435 125.262 122.820 0.013 0.000 2.289 52 A HA 0.346 4.667 4.320 0.001 0.000 0.298 52 A C -0.176 177.411 177.584 0.004 0.000 1.208 52 A CA -0.233 51.806 52.037 0.003 0.000 0.845 52 A CB 1.015 20.010 19.000 -0.008 0.000 1.125 52 A HN 0.576 nan 8.150 nan 0.000 0.517 53 S N 0.905 116.606 115.700 0.002 0.000 2.500 53 S HA 0.370 4.841 4.470 0.001 0.000 0.301 53 S C -0.846 173.748 174.600 -0.011 0.000 1.092 53 S CA -0.541 57.663 58.200 0.007 0.000 1.030 53 S CB 1.144 64.361 63.200 0.028 0.000 1.031 53 S HN 0.816 nan 8.310 nan 0.000 0.483 54 D N 2.738 123.134 120.400 -0.006 0.000 2.358 54 D HA 0.096 4.736 4.640 0.001 0.000 0.258 54 D C 0.369 176.670 176.300 0.002 0.000 1.223 54 D CA 0.069 54.059 54.000 -0.016 0.000 0.886 54 D CB 0.902 41.695 40.800 -0.011 0.000 1.120 54 D HN 0.201 nan 8.370 nan 0.000 0.482 55 V N 4.289 124.202 119.914 -0.001 0.000 3.444 55 V HA 0.069 4.190 4.120 0.001 0.000 0.308 55 V C 0.176 176.320 176.094 0.085 0.000 1.371 55 V CA 0.081 62.418 62.300 0.062 0.000 1.141 55 V CB 0.130 31.998 31.823 0.074 0.000 1.037 55 V HN 0.552 nan 8.190 nan 0.000 0.433 56 V N -1.505 118.409 119.914 -0.000 0.000 2.735 56 V HA 0.590 4.711 4.120 0.001 0.000 0.310 56 V C -0.381 175.649 176.094 -0.106 0.000 1.061 56 V CA -1.056 61.192 62.300 -0.088 0.000 0.913 56 V CB 2.081 33.807 31.823 -0.160 0.000 1.005 56 V HN 0.051 nan 8.190 nan 0.000 0.428 57 L N 4.414 125.537 121.223 -0.167 0.000 2.426 57 L HA 0.804 5.145 4.340 0.001 0.000 0.271 57 L C 0.953 177.534 176.870 -0.483 0.000 1.169 57 L CA 0.949 55.534 54.840 -0.425 0.000 0.836 57 L CB 0.419 42.082 42.059 -0.659 0.000 1.112 57 L HN 1.161 nan 8.230 nan 0.000 0.465 58 G N 1.816 110.142 108.800 -0.791 0.000 2.348 58 G HA2 0.478 4.438 3.960 0.001 0.000 0.296 58 G HA3 0.478 4.438 3.960 0.001 0.000 0.296 58 G C -1.904 172.308 174.900 -1.147 0.000 1.258 58 G CA -0.663 43.922 45.100 -0.857 0.000 0.868 58 G HN 0.299 nan 8.290 nan 0.000 0.488 59 F N -0.008 119.732 119.950 -0.351 0.000 2.563 59 F HA 0.644 5.172 4.527 0.001 0.000 0.316 59 F C 1.252 177.073 175.800 0.035 0.000 1.076 59 F CA -0.178 57.635 58.000 -0.313 0.000 0.921 59 F CB 2.496 41.080 39.000 -0.694 0.000 1.209 59 F HN 0.671 nan 8.300 nan 0.000 0.462 60 A N 1.026 123.985 122.820 0.231 0.000 2.066 60 A HA 0.105 4.426 4.320 0.001 0.000 0.218 60 A C 0.298 178.094 177.584 0.353 0.000 1.157 60 A CA 1.217 53.397 52.037 0.237 0.000 0.670 60 A CB -0.337 18.734 19.000 0.117 0.000 0.804 60 A HN 0.819 nan 8.150 nan 0.000 0.453 61 E N -2.748 117.628 120.200 0.293 0.000 2.416 61 E HA 0.460 4.811 4.350 0.001 0.000 0.273 61 E C 0.280 176.979 176.600 0.165 0.000 0.935 61 E CA -0.698 55.740 56.400 0.064 0.000 0.784 61 E CB 1.389 31.009 29.700 -0.133 0.000 1.301 61 E HN 0.022 nan 8.360 nan 0.000 0.454 62 L N 1.502 122.583 121.223 -0.235 0.000 1.970 62 L HA -0.194 4.147 4.340 0.001 0.000 0.212 62 L C 1.484 178.329 176.870 -0.041 0.000 1.071 62 L CA 2.110 56.983 54.840 0.055 0.000 0.751 62 L CB -0.351 41.569 42.059 -0.233 0.000 0.889 62 L HN 0.607 nan 8.230 nan 0.000 0.432 63 E N 0.018 120.115 120.200 -0.173 0.000 2.197 63 E HA -0.248 4.103 4.350 0.001 0.000 0.205 63 E C 2.101 178.534 176.600 -0.278 0.000 1.029 63 E CA 1.455 57.735 56.400 -0.200 0.000 0.828 63 E CB -1.160 28.429 29.700 -0.184 0.000 0.737 63 E HN 0.654 nan 8.360 nan 0.000 0.464 64 G N -0.889 107.698 108.800 -0.355 0.000 2.450 64 G HA2 -0.282 3.679 3.960 0.001 0.000 0.220 64 G HA3 -0.282 3.679 3.960 0.001 0.000 0.220 64 G C 1.199 175.328 174.900 -1.285 0.000 1.130 64 G CA 0.859 45.427 45.100 -0.887 0.000 0.760 64 G HN 0.312 nan 8.290 nan 0.000 0.557 65 Y N 0.244 120.307 120.300 -0.395 0.000 2.337 65 Y HA 0.166 4.717 4.550 0.002 0.000 0.293 65 Y C 2.671 178.521 175.900 -0.083 0.000 1.123 65 Y CA 0.442 58.476 58.100 -0.109 0.000 1.201 65 Y CB 0.057 38.646 38.460 0.214 0.000 1.011 65 Y HN 0.064 nan 8.280 nan 0.000 0.545 66 L N 0.382 121.574 121.223 -0.052 0.000 2.291 66 L HA -0.098 4.243 4.340 0.001 0.000 0.214 66 L C 1.473 178.294 176.870 -0.083 0.000 1.120 66 L CA 0.368 55.172 54.840 -0.061 0.000 0.799 66 L CB -0.675 41.286 42.059 -0.163 0.000 0.925 66 L HN 0.325 nan 8.230 nan 0.000 0.446 67 Q N 1.501 121.191 119.800 -0.184 0.000 2.526 67 Q HA 0.048 4.389 4.340 0.001 0.000 0.207 67 Q C -0.269 175.674 176.000 -0.096 0.000 1.078 67 Q CA -0.478 55.234 55.803 -0.153 0.000 1.041 67 Q CB 0.513 29.125 28.738 -0.211 0.000 1.228 67 Q HN -0.057 nan 8.270 nan 0.000 0.603 68 K N 1.683 122.047 120.400 -0.061 0.000 2.245 68 K HA -0.017 4.304 4.320 0.001 0.000 0.281 68 K C -1.010 175.596 176.600 0.010 0.000 1.079 68 K CA 0.302 56.575 56.287 -0.024 0.000 1.000 68 K CB 0.083 32.577 32.500 -0.009 0.000 1.038 68 K HN 0.491 nan 8.250 nan 0.000 0.430 69 Q N 2.402 122.220 119.800 0.031 0.000 2.421 69 Q HA 0.474 4.815 4.340 0.001 0.000 0.280 69 Q C -2.670 173.374 176.000 0.074 0.000 1.085 69 Q CA -2.156 53.753 55.803 0.176 0.000 0.807 69 Q CB 1.116 30.081 28.738 0.379 0.000 1.405 69 Q HN 0.067 nan 8.270 nan 0.000 0.419 70 P HA 0.136 nan 4.420 nan 0.000 0.230 70 P C -1.091 176.178 177.300 -0.052 0.000 1.791 70 P CA -0.134 62.967 63.100 0.003 0.000 1.020 70 P CB -0.611 31.155 31.700 0.110 0.000 1.977 71 Y N -2.053 118.221 120.300 -0.044 0.000 4.324 71 Y HA -0.259 4.291 4.550 0.001 0.000 0.224 71 Y C 0.486 176.368 175.900 -0.031 0.000 1.113 71 Y CA -0.241 57.766 58.100 -0.154 0.000 1.887 71 Y CB -3.219 34.863 38.460 -0.630 0.000 1.602 71 Y HN 0.135 nan 8.280 nan 0.000 0.654 72 F N 1.241 121.363 119.950 0.288 0.000 2.548 72 F HA 0.140 4.667 4.527 0.001 0.000 0.403 72 F C 1.722 177.703 175.800 0.302 0.000 1.004 72 F CA 1.534 59.728 58.000 0.323 0.000 1.177 72 F CB 0.171 39.301 39.000 0.216 0.000 0.974 72 F HN 0.328 nan 8.300 nan 0.000 0.541 73 G N 2.793 111.828 108.800 0.392 0.000 2.352 73 G HA2 -0.182 3.779 3.960 0.001 0.000 0.295 73 G HA3 -0.182 3.779 3.960 0.001 0.000 0.295 73 G C 0.364 175.318 174.900 0.090 0.000 0.991 73 G CA 0.257 45.457 45.100 0.167 0.000 0.796 73 G HN 1.044 nan 8.290 nan 0.000 0.511 74 A N -1.361 121.536 122.820 0.127 0.000 2.242 74 A HA 0.801 5.122 4.320 0.001 0.000 0.304 74 A C 0.491 178.103 177.584 0.046 0.000 1.100 74 A CA -0.138 51.920 52.037 0.035 0.000 0.860 74 A CB 1.245 20.281 19.000 0.060 0.000 1.168 74 A HN 0.901 nan 8.150 nan 0.000 0.503 75 V N 1.198 121.094 119.914 -0.029 0.000 2.530 75 V HA 0.242 4.362 4.120 0.001 0.000 0.282 75 V C -0.043 176.083 176.094 0.052 0.000 1.048 75 V CA 0.202 62.512 62.300 0.017 0.000 0.997 75 V CB 0.753 32.527 31.823 -0.082 0.000 0.987 75 V HN 0.569 nan 8.190 nan 0.000 0.477 76 I N 4.019 124.586 120.570 -0.004 0.000 2.433 76 I HA 0.799 4.970 4.170 0.001 0.000 0.292 76 I C 0.483 176.467 176.117 -0.222 0.000 1.001 76 I CA -0.025 61.208 61.300 -0.111 0.000 1.119 76 I CB 1.813 39.638 38.000 -0.291 0.000 1.289 76 I HN 0.805 nan 8.210 nan 0.000 0.438 77 G N 4.571 113.100 108.800 -0.453 0.000 2.430 77 G HA2 0.183 4.143 3.960 0.001 0.000 0.300 77 G HA3 0.183 4.143 3.960 0.001 0.000 0.300 77 G C -0.048 174.000 174.900 -1.419 0.000 1.330 77 G CA -0.690 43.739 45.100 -1.119 0.000 0.813 77 G HN 0.579 nan 8.290 nan 0.000 0.487 78 R N -1.478 118.082 120.500 -1.567 0.000 2.127 78 R HA 0.072 4.412 4.340 0.001 0.000 0.238 78 R C 0.211 175.988 176.300 -0.873 0.000 1.134 78 R CA 1.332 56.575 56.100 -1.428 0.000 0.975 78 R CB -0.198 29.336 30.300 -1.277 0.000 0.865 78 R HN 0.232 nan 8.270 nan 0.000 0.447 79 V N 1.021 120.570 119.914 -0.609 0.000 2.447 79 V HA 0.402 4.523 4.120 0.001 0.000 0.292 79 V C -0.367 175.626 176.094 -0.168 0.000 1.021 79 V CA -0.918 61.191 62.300 -0.319 0.000 0.850 79 V CB 1.288 33.004 31.823 -0.178 0.000 1.005 79 V HN 0.267 nan 8.190 nan 0.000 0.426 80 A N 4.558 127.289 122.820 -0.148 0.000 2.445 80 A HA 0.563 4.884 4.320 0.001 0.000 0.242 80 A C 0.749 178.373 177.584 0.066 0.000 1.075 80 A CA 0.644 52.672 52.037 -0.015 0.000 0.777 80 A CB 0.049 18.998 19.000 -0.085 0.000 1.013 80 A HN 1.114 nan 8.150 nan 0.000 0.493 81 N N -0.764 118.066 118.700 0.216 0.000 4.095 81 N HA -0.162 4.579 4.740 0.001 0.000 0.258 81 N C -0.447 174.978 175.510 -0.142 0.000 0.898 81 N CA 1.083 54.091 53.050 -0.069 0.000 0.984 81 N CB -0.451 38.032 38.487 -0.008 0.000 0.928 81 N HN 0.843 nan 8.380 nan 0.000 0.560 82 R N 0.569 121.003 120.500 -0.109 0.000 2.457 82 R HA 0.670 5.010 4.340 0.001 0.000 0.284 82 R C -0.387 175.907 176.300 -0.010 0.000 1.024 82 R CA -0.376 55.682 56.100 -0.070 0.000 1.025 82 R CB 0.682 30.941 30.300 -0.068 0.000 1.063 82 R HN 0.424 nan 8.270 nan 0.000 0.493 83 I N 1.822 122.395 120.570 0.005 0.000 2.476 83 I HA 0.212 4.382 4.170 0.001 0.000 0.281 83 I C -0.132 176.013 176.117 0.046 0.000 1.040 83 I CA -0.357 60.965 61.300 0.037 0.000 1.094 83 I CB 1.865 39.903 38.000 0.062 0.000 1.219 83 I HN 0.738 nan 8.210 nan 0.000 0.450 84 A N 5.740 128.584 122.820 0.040 0.000 2.591 84 A HA 0.058 4.379 4.320 0.001 0.000 0.244 84 A C 1.119 178.732 177.584 0.047 0.000 1.031 84 A CA 0.516 52.574 52.037 0.035 0.000 0.767 84 A CB -0.269 18.746 19.000 0.025 0.000 0.942 84 A HN 0.898 nan 8.150 nan 0.000 0.514 85 K N 1.058 121.481 120.400 0.040 0.000 3.193 85 K HA -0.246 4.075 4.320 0.001 0.000 0.294 85 K C 0.947 177.588 176.600 0.069 0.000 1.185 85 K CA 1.130 57.446 56.287 0.048 0.000 0.866 85 K CB -2.103 30.425 32.500 0.047 0.000 1.227 85 K HN 2.381 nan 8.250 nan 0.000 0.467 86 G N 0.446 109.288 108.800 0.070 0.000 2.321 86 G HA2 -0.351 3.609 3.960 0.001 0.000 0.287 86 G HA3 -0.351 3.609 3.960 0.001 0.000 0.287 86 G C -0.057 174.895 174.900 0.088 0.000 1.018 86 G CA 1.062 46.212 45.100 0.084 0.000 0.855 86 G HN 0.464 nan 8.290 nan 0.000 0.507 87 T N -0.739 113.867 114.554 0.087 0.000 2.933 87 T HA 0.774 5.125 4.350 0.001 0.000 0.305 87 T C -0.756 173.985 174.700 0.070 0.000 1.092 87 T CA -0.037 62.035 62.100 -0.048 0.000 1.008 87 T CB 1.235 70.061 68.868 -0.070 0.000 1.102 87 T HN 1.412 nan 8.240 nan 0.000 0.469 88 F N 0.866 120.747 119.950 -0.115 0.000 2.713 88 F HA 0.774 5.302 4.527 0.001 0.000 0.311 88 F C -1.675 174.127 175.800 0.002 0.000 1.141 88 F CA -1.304 56.668 58.000 -0.046 0.000 0.939 88 F CB 1.290 40.276 39.000 -0.024 0.000 1.325 88 F HN 0.417 nan 8.300 nan 0.000 0.453 89 K N 1.938 122.446 120.400 0.181 0.000 2.345 89 K HA 0.757 5.078 4.320 0.001 0.000 0.255 89 K C -1.766 175.004 176.600 0.282 0.000 0.934 89 K CA -1.100 55.266 56.287 0.130 0.000 0.801 89 K CB 2.936 35.449 32.500 0.022 0.000 1.137 89 K HN 0.543 nan 8.250 nan 0.000 0.424 90 V N 2.150 122.280 119.914 0.359 0.000 2.444 90 V HA 0.108 4.228 4.120 0.001 0.000 0.294 90 V C -0.564 175.666 176.094 0.226 0.000 1.022 90 V CA -0.761 61.721 62.300 0.303 0.000 0.850 90 V CB 1.093 33.084 31.823 0.279 0.000 0.992 90 V HN 0.849 nan 8.190 nan 0.000 0.426 91 D N 4.412 124.894 120.400 0.137 0.000 2.697 91 D HA -0.177 4.464 4.640 0.001 0.000 0.238 91 D C 1.373 177.717 176.300 0.073 0.000 1.152 91 D CA 1.841 55.899 54.000 0.095 0.000 0.666 91 D CB -1.073 39.785 40.800 0.097 0.000 1.037 91 D HN 1.415 nan 8.370 nan 0.000 0.423 92 G N -0.511 108.321 108.800 0.053 0.000 2.220 92 G HA2 -0.402 3.559 3.960 0.001 0.000 0.269 92 G HA3 -0.402 3.559 3.960 0.001 0.000 0.269 92 G C 0.429 175.315 174.900 -0.024 0.000 0.977 92 G CA 0.888 45.997 45.100 0.014 0.000 0.634 92 G HN 0.649 nan 8.290 nan 0.000 0.539 93 K N 0.923 121.315 120.400 -0.014 0.000 2.159 93 K HA 0.518 4.839 4.320 0.001 0.000 0.266 93 K C -0.309 176.107 176.600 -0.307 0.000 0.975 93 K CA -0.609 55.568 56.287 -0.183 0.000 0.865 93 K CB 0.965 33.313 32.500 -0.253 0.000 1.087 93 K HN 0.253 nan 8.250 nan 0.000 0.446 94 E N 3.292 123.224 120.200 -0.447 0.000 2.197 94 E HA 0.177 4.527 4.350 0.001 0.000 0.281 94 E C -1.464 174.633 176.600 -0.838 0.000 0.995 94 E CA -0.571 55.533 56.400 -0.492 0.000 0.808 94 E CB 0.612 30.117 29.700 -0.324 0.000 1.093 94 E HN 0.386 nan 8.360 nan 0.000 0.394 95 Y N 1.958 121.775 120.300 -0.805 0.000 2.509 95 Y HA 0.389 4.940 4.550 0.001 0.000 0.341 95 Y C -0.114 175.125 175.900 -1.101 0.000 1.038 95 Y CA -0.885 56.667 58.100 -0.914 0.000 1.089 95 Y CB 1.608 39.432 38.460 -1.060 0.000 1.241 95 Y HN 0.477 nan 8.280 nan 0.000 0.468 96 H N 3.178 122.101 119.070 -0.244 0.000 2.609 96 H HA 0.535 5.091 4.556 0.001 0.000 0.344 96 H C -0.916 174.337 175.328 -0.125 0.000 1.040 96 H CA -0.564 55.385 56.048 -0.164 0.000 1.216 96 H CB 1.687 31.379 29.762 -0.117 0.000 1.529 96 H HN 0.553 nan 8.280 nan 0.000 0.519 97 L N 0.971 122.203 121.223 0.015 0.000 2.298 97 L HA 0.681 5.021 4.340 0.001 0.000 0.268 97 L C 0.769 177.659 176.870 0.034 0.000 1.010 97 L CA -1.400 53.432 54.840 -0.013 0.000 0.812 97 L CB 0.974 42.998 42.059 -0.057 0.000 1.331 97 L HN 0.511 nan 8.230 nan 0.000 0.450 98 A N 0.940 123.783 122.820 0.039 0.000 2.425 98 A HA 0.404 4.725 4.320 0.001 0.000 0.249 98 A C -0.045 177.566 177.584 0.045 0.000 1.084 98 A CA -0.211 51.854 52.037 0.047 0.000 0.781 98 A CB -0.093 18.944 19.000 0.061 0.000 1.019 98 A HN 0.508 nan 8.150 nan 0.000 0.490 99 I N 4.015 124.607 120.570 0.036 0.000 2.243 99 I HA 0.054 4.225 4.170 0.001 0.000 0.289 99 I C 0.404 176.537 176.117 0.028 0.000 1.140 99 I CA -0.130 61.187 61.300 0.029 0.000 1.289 99 I CB -0.477 37.536 38.000 0.022 0.000 1.498 99 I HN 0.813 nan 8.210 nan 0.000 0.561 100 N N 3.228 121.949 118.700 0.035 0.000 2.398 100 N HA -0.050 4.691 4.740 0.001 0.000 0.188 100 N C 0.456 175.978 175.510 0.021 0.000 1.122 100 N CA 0.161 53.234 53.050 0.039 0.000 0.866 100 N CB 0.482 39.010 38.487 0.069 0.000 0.970 100 N HN 0.294 nan 8.380 nan 0.000 0.462 101 K N 1.254 121.657 120.400 0.005 0.000 3.306 101 K HA 0.118 4.438 4.320 0.001 0.000 0.169 101 K C -0.913 175.680 176.600 -0.011 0.000 1.110 101 K CA -0.236 56.041 56.287 -0.016 0.000 0.783 101 K CB 0.822 33.292 32.500 -0.050 0.000 0.958 101 K HN 0.205 nan 8.250 nan 0.000 0.581 102 E N 1.842 122.043 120.200 0.001 0.000 3.142 102 E HA -0.168 4.183 4.350 0.001 0.000 0.276 102 E C -1.687 174.916 176.600 0.006 0.000 0.887 102 E CA -0.007 56.397 56.400 0.007 0.000 0.975 102 E CB 0.456 30.162 29.700 0.010 0.000 0.937 102 E HN 0.170 nan 8.360 nan 0.000 0.516 103 P HA 0.126 nan 4.420 nan 0.000 0.259 103 P C -0.860 176.448 177.300 0.014 0.000 1.530 103 P CA 0.093 63.200 63.100 0.012 0.000 1.022 103 P CB 0.518 32.226 31.700 0.014 0.000 1.514 104 N N -0.608 118.097 118.700 0.007 0.000 2.619 104 N HA 0.265 5.006 4.740 0.001 0.000 0.294 104 N C -0.662 174.852 175.510 0.006 0.000 1.279 104 N CA -0.518 52.537 53.050 0.008 0.000 0.867 104 N CB 0.879 39.364 38.487 -0.004 0.000 1.329 104 N HN -0.232 nan 8.380 nan 0.000 0.557 105 S N 0.151 115.857 115.700 0.011 0.000 2.451 105 S HA 0.653 5.124 4.470 0.001 0.000 0.301 105 S C -0.921 173.667 174.600 -0.019 0.000 1.116 105 S CA -0.619 57.591 58.200 0.018 0.000 1.093 105 S CB 0.188 63.416 63.200 0.047 0.000 1.017 105 S HN 0.410 nan 8.310 nan 0.000 0.482 106 L N 4.646 125.847 121.223 -0.037 0.000 2.388 106 L HA 0.590 4.931 4.340 0.001 0.000 0.264 106 L C -0.515 176.315 176.870 -0.066 0.000 0.998 106 L CA -0.308 54.438 54.840 -0.157 0.000 0.817 106 L CB 1.129 43.033 42.059 -0.259 0.000 1.338 106 L HN 0.846 nan 8.230 nan 0.000 0.414 107 H N 4.071 123.067 119.070 -0.123 0.000 2.445 107 H HA -0.176 4.380 4.556 0.001 0.000 0.322 107 H C 1.201 176.482 175.328 -0.078 0.000 1.053 107 H CA 1.082 57.014 56.048 -0.194 0.000 1.109 107 H CB -1.234 28.224 29.762 -0.506 0.000 1.546 107 H HN 1.053 nan 8.280 nan 0.000 0.397 108 G N -2.098 106.747 108.800 0.075 0.000 2.179 108 G HA2 0.051 4.012 3.960 0.001 0.000 0.260 108 G HA3 0.051 4.012 3.960 0.001 0.000 0.260 108 G C 1.045 176.065 174.900 0.201 0.000 0.977 108 G CA 0.968 46.113 45.100 0.076 0.000 0.641 108 G HN 1.786 nan 8.290 nan 0.000 0.533 109 G N -2.218 106.693 108.800 0.185 0.000 2.428 109 G HA2 0.150 4.111 3.960 0.001 0.000 0.202 109 G HA3 0.150 4.111 3.960 0.001 0.000 0.202 109 G C 0.867 175.866 174.900 0.165 0.000 1.247 109 G CA 1.158 46.360 45.100 0.170 0.000 1.020 109 G HN 1.661 nan 8.290 nan 0.000 0.529 110 V N 0.511 120.508 119.914 0.139 0.000 2.323 110 V HA 0.247 4.367 4.120 0.001 0.000 0.244 110 V C 1.528 177.706 176.094 0.140 0.000 1.041 110 V CA 2.846 65.221 62.300 0.124 0.000 1.025 110 V CB -0.240 31.640 31.823 0.095 0.000 0.656 110 V HN 0.802 nan 8.190 nan 0.000 0.451 111 R N 0.185 120.773 120.500 0.146 0.000 2.505 111 R HA 0.470 4.811 4.340 0.001 0.000 0.284 111 R C 0.212 176.617 176.300 0.174 0.000 1.324 111 R CA 0.258 56.447 56.100 0.149 0.000 1.432 111 R CB 0.459 30.837 30.300 0.129 0.000 1.107 111 R HN 0.535 nan 8.270 nan 0.000 0.587 112 G N 0.731 109.651 108.800 0.199 0.000 2.588 112 G HA2 0.079 4.040 3.960 0.001 0.000 0.281 112 G HA3 0.079 4.040 3.960 0.001 0.000 0.281 112 G C 0.422 175.521 174.900 0.331 0.000 1.236 112 G CA -0.581 44.657 45.100 0.230 0.000 0.969 112 G HN 0.402 nan 8.290 nan 0.000 0.504 113 F N 0.803 120.794 119.950 0.067 0.000 2.236 113 F HA -0.116 4.412 4.527 0.001 0.000 0.302 113 F C 2.626 178.467 175.800 0.069 0.000 1.073 113 F CA 1.382 59.468 58.000 0.143 0.000 1.336 113 F CB -0.309 38.816 39.000 0.209 0.000 1.040 113 F HN 0.539 nan 8.300 nan 0.000 0.507 114 D N 0.737 121.254 120.400 0.195 0.000 2.348 114 D HA -0.152 4.489 4.640 0.001 0.000 0.216 114 D C 0.658 176.796 176.300 -0.270 0.000 0.970 114 D CA 0.596 54.595 54.000 -0.001 0.000 0.889 114 D CB -0.541 40.347 40.800 0.146 0.000 0.912 114 D HN 0.421 nan 8.370 nan 0.000 0.524 115 K N 0.691 120.934 120.400 -0.260 0.000 3.045 115 K HA 0.382 4.703 4.320 0.001 0.000 0.211 115 K C -0.158 175.909 176.600 -0.888 0.000 1.141 115 K CA -0.617 55.320 56.287 -0.583 0.000 1.036 115 K CB 0.831 33.383 32.500 0.085 0.000 0.851 115 K HN 0.075 nan 8.250 nan 0.000 0.462 116 V N -2.430 116.907 119.914 -0.961 0.000 3.078 116 V HA 0.543 4.664 4.120 0.001 0.000 0.311 116 V C -1.016 174.854 176.094 -0.373 0.000 1.138 116 V CA -1.384 60.596 62.300 -0.534 0.000 1.007 116 V CB 1.818 33.497 31.823 -0.240 0.000 1.045 116 V HN 0.207 nan 8.190 nan 0.000 0.432 117 L N 2.480 123.709 121.223 0.009 0.000 2.290 117 L HA 0.646 4.987 4.340 0.001 0.000 0.284 117 L C -0.804 176.121 176.870 0.091 0.000 1.078 117 L CA 0.103 55.089 54.840 0.243 0.000 0.815 117 L CB 0.671 42.941 42.059 0.351 0.000 1.162 117 L HN 0.826 nan 8.230 nan 0.000 0.435 118 W N 3.134 124.440 121.300 0.010 0.000 2.509 118 W HA 0.541 5.202 4.660 0.001 0.000 0.351 118 W C 0.082 176.708 176.519 0.178 0.000 1.107 118 W CA -0.451 56.917 57.345 0.039 0.000 1.264 118 W CB 1.346 30.813 29.460 0.011 0.000 1.312 118 W HN 0.377 nan 8.180 nan 0.000 0.608 119 T N 4.722 119.462 114.554 0.311 0.000 2.767 119 T HA 0.374 4.725 4.350 0.001 0.000 0.288 119 T C -2.456 172.386 174.700 0.236 0.000 0.963 119 T CA -1.328 60.910 62.100 0.230 0.000 1.019 119 T CB 0.958 69.878 68.868 0.087 0.000 0.923 119 T HN -0.031 nan 8.240 nan 0.000 0.468 120 P HA 0.530 nan 4.420 nan 0.000 0.293 120 P C -0.902 176.293 177.300 -0.175 0.000 1.291 120 P CA -0.997 61.983 63.100 -0.200 0.000 0.867 120 P CB 1.157 32.696 31.700 -0.269 0.000 1.074 121 R N 2.160 122.470 120.500 -0.316 0.000 2.502 121 R HA 0.456 4.797 4.340 0.001 0.000 0.298 121 R C -1.356 174.797 176.300 -0.244 0.000 1.018 121 R CA -0.719 55.278 56.100 -0.171 0.000 0.899 121 R CB 1.248 31.501 30.300 -0.078 0.000 1.181 121 R HN 0.187 nan 8.270 nan 0.000 0.444 122 V N 6.209 126.037 119.914 -0.143 0.000 2.583 122 V HA 0.262 4.382 4.120 0.001 0.000 0.287 122 V C 0.555 176.602 176.094 -0.079 0.000 1.051 122 V CA -0.200 62.026 62.300 -0.124 0.000 1.010 122 V CB 1.077 32.905 31.823 0.008 0.000 0.988 122 V HN 0.641 nan 8.190 nan 0.000 0.478 123 L N 3.252 124.425 121.223 -0.083 0.000 2.335 123 L HA 0.431 4.772 4.340 0.001 0.000 0.268 123 L C 1.717 178.576 176.870 -0.019 0.000 1.016 123 L CA -0.331 54.478 54.840 -0.051 0.000 0.805 123 L CB 1.552 43.575 42.059 -0.061 0.000 1.311 123 L HN 0.749 nan 8.230 nan 0.000 0.456 124 S N 0.206 115.899 115.700 -0.011 0.000 2.368 124 S HA -0.150 4.320 4.470 0.001 0.000 0.225 124 S C 0.857 175.466 174.600 0.014 0.000 1.030 124 S CA 1.506 59.708 58.200 0.003 0.000 0.999 124 S CB -0.432 62.769 63.200 0.002 0.000 0.844 124 S HN 0.864 nan 8.310 nan 0.000 0.459 125 N N 1.120 119.828 118.700 0.014 0.000 2.497 125 N HA 0.534 5.275 4.740 0.001 0.000 0.284 125 N C 0.181 175.712 175.510 0.035 0.000 1.459 125 N CA 0.065 53.134 53.050 0.032 0.000 0.899 125 N CB 0.554 39.064 38.487 0.039 0.000 1.316 125 N HN 0.620 nan 8.380 nan 0.000 0.500 126 G N -1.311 107.499 108.800 0.017 0.000 2.344 126 G HA2 0.414 4.375 3.960 0.001 0.000 0.282 126 G HA3 0.414 4.375 3.960 0.001 0.000 0.282 126 G C -2.285 172.576 174.900 -0.066 0.000 1.281 126 G CA -0.097 45.008 45.100 0.009 0.000 0.877 126 G HN 0.372 nan 8.290 nan 0.000 0.494 127 V N -0.405 119.435 119.914 -0.124 0.000 3.049 127 V HA 0.856 4.977 4.120 0.001 0.000 0.309 127 V C -1.191 174.684 176.094 -0.365 0.000 1.148 127 V CA -0.399 61.683 62.300 -0.364 0.000 0.990 127 V CB 2.004 33.422 31.823 -0.676 0.000 1.039 127 V HN 1.178 nan 8.190 nan 0.000 0.430 128 Q N 3.686 123.181 119.800 -0.508 0.000 2.337 128 Q HA 0.599 4.940 4.340 0.001 0.000 0.270 128 Q C -2.196 173.521 176.000 -0.473 0.000 1.043 128 Q CA -0.519 55.096 55.803 -0.313 0.000 0.794 128 Q CB 1.955 30.630 28.738 -0.105 0.000 1.281 128 Q HN 0.662 nan 8.270 nan 0.000 0.446 129 F N 1.497 121.508 119.950 0.102 0.000 2.469 129 F HA 0.575 5.103 4.527 0.002 0.000 0.332 129 F C 0.231 176.257 175.800 0.378 0.000 1.103 129 F CA -0.506 57.620 58.000 0.210 0.000 0.979 129 F CB 2.270 41.365 39.000 0.159 0.000 1.137 129 F HN 0.577 nan 8.300 nan 0.000 0.463 130 S N 3.888 119.878 115.700 0.483 0.000 2.569 130 S HA 0.877 5.348 4.470 0.001 0.000 0.280 130 S C -1.043 173.420 174.600 -0.228 0.000 1.111 130 S CA -0.831 57.421 58.200 0.087 0.000 0.887 130 S CB 2.763 65.907 63.200 -0.093 0.000 1.095 130 S HN 0.845 nan 8.310 nan 0.000 0.476 131 R N 0.957 121.066 120.500 -0.652 0.000 2.712 131 R HA 0.528 4.869 4.340 0.001 0.000 0.272 131 R C -1.975 173.875 176.300 -0.750 0.000 1.032 131 R CA -0.726 54.853 56.100 -0.867 0.000 0.874 131 R CB 1.258 30.486 30.300 -1.786 0.000 1.256 131 R HN 0.826 nan 8.270 nan 0.000 0.468 132 I N 1.553 121.777 120.570 -0.577 0.000 2.418 132 I HA 0.191 4.362 4.170 0.001 0.000 0.287 132 I C -0.161 175.727 176.117 -0.382 0.000 1.008 132 I CA -0.542 60.503 61.300 -0.425 0.000 1.104 132 I CB 2.016 39.849 38.000 -0.278 0.000 1.264 132 I HN 0.390 nan 8.210 nan 0.000 0.438 133 S N 8.921 124.422 115.700 -0.332 0.000 2.415 133 S HA 0.428 4.899 4.470 0.001 0.000 0.313 133 S C -2.279 172.267 174.600 -0.090 0.000 1.067 133 S CA -1.527 56.556 58.200 -0.195 0.000 1.099 133 S CB 0.343 63.491 63.200 -0.086 0.000 0.991 133 S HN 0.298 nan 8.310 nan 0.000 0.491 134 P HA 0.139 nan 4.420 nan 0.000 0.272 134 P C -0.432 176.881 177.300 0.021 0.000 1.230 134 P CA -0.360 62.724 63.100 -0.027 0.000 0.788 134 P CB 0.319 32.005 31.700 -0.024 0.000 0.949 135 D N 0.625 121.041 120.400 0.027 0.000 2.533 135 D HA 0.159 4.800 4.640 0.001 0.000 0.236 135 D C 1.507 177.852 176.300 0.075 0.000 1.137 135 D CA 2.074 56.107 54.000 0.055 0.000 0.867 135 D CB -0.434 40.396 40.800 0.049 0.000 1.170 135 D HN 0.703 nan 8.370 nan 0.000 0.474 136 G N 3.206 112.072 108.800 0.110 0.000 2.241 136 G HA2 -0.307 3.654 3.960 0.001 0.000 0.244 136 G HA3 -0.307 3.654 3.960 0.001 0.000 0.244 136 G C 0.359 175.345 174.900 0.143 0.000 0.998 136 G CA 0.205 45.377 45.100 0.120 0.000 0.621 136 G HN 0.718 nan 8.290 nan 0.000 0.519 137 E N 1.504 121.792 120.200 0.146 0.000 2.585 137 E HA 0.233 4.583 4.350 0.001 0.000 0.252 137 E C 0.791 177.563 176.600 0.286 0.000 0.981 137 E CA 0.587 57.089 56.400 0.170 0.000 0.943 137 E CB 0.017 29.797 29.700 0.133 0.000 0.923 137 E HN 0.345 nan 8.360 nan 0.000 0.486 138 E N 2.647 122.984 120.200 0.228 0.000 2.805 138 E HA -0.319 4.032 4.350 0.001 0.000 0.266 138 E C 0.688 177.371 176.600 0.138 0.000 1.092 138 E CA 0.969 57.511 56.400 0.236 0.000 0.781 138 E CB -1.727 28.168 29.700 0.325 0.000 1.379 138 E HN 1.035 nan 8.360 nan 0.000 0.433 139 G N -1.254 107.612 108.800 0.110 0.000 2.194 139 G HA2 -0.347 3.613 3.960 0.001 0.000 0.236 139 G HA3 -0.347 3.613 3.960 0.001 0.000 0.236 139 G C 0.033 174.919 174.900 -0.024 0.000 0.987 139 G CA 0.270 45.375 45.100 0.009 0.000 0.635 139 G HN 0.246 nan 8.290 nan 0.000 0.520 140 Y N 2.076 122.442 120.300 0.109 0.000 2.304 140 Y HA 0.507 5.057 4.550 0.001 0.000 0.327 140 Y C -1.688 174.210 175.900 -0.003 0.000 1.209 140 Y CA -1.911 56.232 58.100 0.072 0.000 1.299 140 Y CB 1.092 39.577 38.460 0.042 0.000 1.249 140 Y HN 0.002 nan 8.280 nan 0.000 0.519 141 P HA 0.339 nan 4.420 nan 0.000 0.288 141 P C -0.271 177.044 177.300 0.025 0.000 1.267 141 P CA -0.130 62.951 63.100 -0.031 0.000 0.815 141 P CB 1.481 32.994 31.700 -0.312 0.000 0.989 142 G N 1.430 110.256 108.800 0.043 0.000 2.721 142 G HA2 -0.153 3.808 3.960 0.001 0.000 0.686 142 G HA3 -0.153 3.808 3.960 0.001 0.000 0.686 142 G C -0.856 174.060 174.900 0.025 0.000 1.236 142 G CA -0.761 44.359 45.100 0.033 0.000 0.786 142 G HN 0.698 nan 8.290 nan 0.000 0.616 143 E N -0.020 120.187 120.200 0.012 0.000 2.259 143 E HA 0.475 4.826 4.350 0.001 0.000 0.281 143 E C -0.340 176.246 176.600 -0.024 0.000 1.037 143 E CA -0.754 55.639 56.400 -0.012 0.000 0.854 143 E CB 0.771 30.461 29.700 -0.017 0.000 1.051 143 E HN 0.623 nan 8.360 nan 0.000 0.409 144 L N 5.191 126.383 121.223 -0.052 0.000 2.319 144 L HA 0.372 4.712 4.340 0.001 0.000 0.281 144 L C -1.026 175.750 176.870 -0.157 0.000 1.005 144 L CA -0.319 54.482 54.840 -0.064 0.000 0.828 144 L CB 1.143 43.184 42.059 -0.031 0.000 1.227 144 L HN 0.398 nan 8.230 nan 0.000 0.415 145 K N 4.429 124.728 120.400 -0.170 0.000 2.234 145 K HA 0.644 4.965 4.320 0.001 0.000 0.277 145 K C -1.267 175.052 176.600 -0.468 0.000 1.038 145 K CA -0.591 55.463 56.287 -0.388 0.000 0.888 145 K CB 1.639 33.931 32.500 -0.347 0.000 1.091 145 K HN 0.421 nan 8.250 nan 0.000 0.467 146 V N 2.878 122.425 119.914 -0.611 0.000 2.680 146 V HA 0.466 4.587 4.120 0.001 0.000 0.309 146 V C -0.788 175.087 176.094 -0.365 0.000 1.052 146 V CA -1.099 61.033 62.300 -0.280 0.000 0.908 146 V CB 1.769 33.591 31.823 -0.001 0.000 1.001 146 V HN 0.733 nan 8.190 nan 0.000 0.431 147 W N 2.350 123.806 121.300 0.261 0.000 2.715 147 W HA 0.656 5.317 4.660 0.001 0.000 0.331 147 W C -1.300 175.311 176.519 0.153 0.000 1.031 147 W CA -0.638 56.840 57.345 0.221 0.000 1.237 147 W CB 2.253 31.775 29.460 0.104 0.000 1.378 147 W HN 0.310 nan 8.180 nan 0.000 0.454 148 V N 3.053 123.137 119.914 0.283 0.000 2.378 148 V HA 0.408 4.529 4.120 0.001 0.000 0.288 148 V C -0.031 176.034 176.094 -0.050 0.000 1.016 148 V CA -0.351 61.911 62.300 -0.062 0.000 0.840 148 V CB 1.638 33.312 31.823 -0.249 0.000 0.994 148 V HN 0.431 nan 8.190 nan 0.000 0.431 149 T N 5.174 119.580 114.554 -0.247 0.000 2.791 149 T HA 0.566 4.917 4.350 0.001 0.000 0.288 149 T C -0.929 173.588 174.700 -0.306 0.000 0.999 149 T CA -0.251 61.740 62.100 -0.182 0.000 0.952 149 T CB 0.492 69.284 68.868 -0.128 0.000 0.938 149 T HN 0.417 nan 8.240 nan 0.000 0.444 150 Y N 2.531 122.788 120.300 -0.071 0.000 2.331 150 Y HA 0.531 5.081 4.550 0.001 0.000 0.338 150 Y C 1.137 177.015 175.900 -0.037 0.000 0.976 150 Y CA -0.728 57.348 58.100 -0.039 0.000 1.137 150 Y CB 1.426 39.904 38.460 0.029 0.000 1.172 150 Y HN 0.648 nan 8.280 nan 0.000 0.478 151 T N 1.439 116.060 114.554 0.112 0.000 2.906 151 T HA 0.716 5.066 4.350 0.001 0.000 0.295 151 T C -1.602 173.168 174.700 0.117 0.000 1.061 151 T CA -0.886 61.263 62.100 0.082 0.000 1.000 151 T CB 1.997 70.885 68.868 0.032 0.000 1.103 151 T HN 0.368 nan 8.240 nan 0.000 0.486 152 L N 1.781 123.069 121.223 0.109 0.000 2.409 152 L HA 0.756 5.097 4.340 0.001 0.000 0.272 152 L C -1.747 175.192 176.870 0.115 0.000 0.980 152 L CA -0.301 54.616 54.840 0.128 0.000 0.826 152 L CB 1.923 44.055 42.059 0.121 0.000 1.268 152 L HN 0.914 nan 8.230 nan 0.000 0.407 153 D N 4.091 124.570 120.400 0.132 0.000 2.358 153 D HA 0.592 5.232 4.640 0.001 0.000 0.253 153 D C 0.480 176.858 176.300 0.130 0.000 1.288 153 D CA 0.945 55.018 54.000 0.122 0.000 0.950 153 D CB 1.185 42.052 40.800 0.113 0.000 1.197 153 D HN 0.918 nan 8.370 nan 0.000 0.550 154 G N 3.201 112.073 108.800 0.121 0.000 2.536 154 G HA2 -0.218 3.743 3.960 0.001 0.000 0.277 154 G HA3 -0.218 3.743 3.960 0.001 0.000 0.277 154 G C 0.848 175.822 174.900 0.123 0.000 1.155 154 G CA 0.164 45.325 45.100 0.102 0.000 0.960 154 G HN 0.917 nan 8.290 nan 0.000 0.544 155 G N 0.507 109.396 108.800 0.148 0.000 3.434 155 G HA2 0.488 4.449 3.960 0.001 0.000 0.258 155 G HA3 0.488 4.449 3.960 0.001 0.000 0.258 155 G C 0.300 175.385 174.900 0.309 0.000 1.128 155 G CA 1.068 46.301 45.100 0.222 0.000 0.792 155 G HN 0.735 nan 8.290 nan 0.000 0.539 156 E N 0.628 120.978 120.200 0.251 0.000 2.114 156 E HA 0.453 4.804 4.350 0.001 0.000 0.266 156 E C -1.196 175.574 176.600 0.284 0.000 0.896 156 E CA -0.787 55.777 56.400 0.272 0.000 0.750 156 E CB 1.086 30.922 29.700 0.226 0.000 1.121 156 E HN 0.080 nan 8.360 nan 0.000 0.413 157 L N 6.466 127.905 121.223 0.360 0.000 2.265 157 L HA 0.497 4.838 4.340 0.001 0.000 0.289 157 L C -1.396 175.660 176.870 0.310 0.000 1.033 157 L CA -0.251 54.793 54.840 0.340 0.000 0.814 157 L CB 0.904 43.208 42.059 0.408 0.000 1.203 157 L HN 0.509 nan 8.230 nan 0.000 0.423 158 I N 5.748 126.406 120.570 0.147 0.000 2.377 158 I HA 0.487 4.658 4.170 0.001 0.000 0.293 158 I C -0.672 175.369 176.117 -0.128 0.000 0.987 158 I CA -0.720 60.525 61.300 -0.092 0.000 1.185 158 I CB 1.798 39.672 38.000 -0.211 0.000 1.341 158 I HN 0.262 nan 8.210 nan 0.000 0.455 159 V N 5.693 125.461 119.914 -0.244 0.000 2.448 159 V HA 0.471 4.591 4.120 0.001 0.000 0.295 159 V C -0.288 175.476 176.094 -0.550 0.000 1.025 159 V CA -0.692 61.347 62.300 -0.435 0.000 0.859 159 V CB 1.576 33.157 31.823 -0.403 0.000 0.988 159 V HN 0.815 nan 8.190 nan 0.000 0.431 160 N N 2.940 121.271 118.700 -0.615 0.000 2.238 160 N HA 0.490 5.231 4.740 0.001 0.000 0.302 160 N C -2.067 173.128 175.510 -0.525 0.000 1.072 160 N CA -0.413 52.369 53.050 -0.447 0.000 0.792 160 N CB 2.536 40.859 38.487 -0.273 0.000 1.425 160 N HN 0.568 nan 8.380 nan 0.000 0.478 161 Y N 1.252 121.568 120.300 0.027 0.000 2.328 161 Y HA 0.462 5.012 4.550 0.001 0.000 0.336 161 Y C 0.230 176.295 175.900 0.276 0.000 0.960 161 Y CA -0.797 57.416 58.100 0.188 0.000 1.134 161 Y CB 1.539 40.193 38.460 0.323 0.000 1.166 161 Y HN 0.265 nan 8.280 nan 0.000 0.464 162 R N 2.017 122.802 120.500 0.475 0.000 2.599 162 R HA 0.931 5.272 4.340 0.001 0.000 0.295 162 R C -1.251 175.421 176.300 0.620 0.000 0.963 162 R CA -0.859 55.526 56.100 0.475 0.000 0.883 162 R CB 1.798 32.287 30.300 0.315 0.000 1.171 162 R HN 0.804 nan 8.270 nan 0.000 0.450 163 A N 2.589 125.738 122.820 0.548 0.000 2.594 163 A HA 0.494 4.815 4.320 0.001 0.000 0.295 163 A C -1.628 176.159 177.584 0.339 0.000 1.071 163 A CA -0.686 51.591 52.037 0.399 0.000 0.685 163 A CB 2.194 21.313 19.000 0.199 0.000 1.285 163 A HN 0.630 nan 8.150 nan 0.000 0.405 164 Q N 0.155 120.108 119.800 0.254 0.000 2.285 164 Q HA 0.630 4.971 4.340 0.001 0.000 0.269 164 Q C -0.540 175.518 176.000 0.096 0.000 1.030 164 Q CA -0.521 55.397 55.803 0.193 0.000 0.788 164 Q CB 2.434 31.318 28.738 0.245 0.000 1.266 164 Q HN 1.158 nan 8.270 nan 0.000 0.438 165 A N 0.921 123.786 122.820 0.075 0.000 2.295 165 A HA 0.512 4.833 4.320 0.001 0.000 0.318 165 A C 0.737 178.346 177.584 0.042 0.000 1.134 165 A CA -0.202 51.859 52.037 0.040 0.000 0.827 165 A CB 0.994 20.013 19.000 0.031 0.000 1.136 165 A HN 0.830 nan 8.150 nan 0.000 0.493 166 S N 0.480 116.198 115.700 0.029 0.000 2.503 166 S HA 0.193 4.664 4.470 0.001 0.000 0.217 166 S C 0.525 175.146 174.600 0.035 0.000 0.999 166 S CA 0.412 58.631 58.200 0.032 0.000 0.914 166 S CB -0.008 63.206 63.200 0.025 0.000 0.782 166 S HN 0.739 nan 8.310 nan 0.000 0.520 167 Q N -0.220 119.600 119.800 0.033 0.000 2.435 167 Q HA 0.636 4.977 4.340 0.001 0.000 0.282 167 Q C -1.386 174.632 176.000 0.031 0.000 1.020 167 Q CA -0.732 55.093 55.803 0.038 0.000 0.820 167 Q CB 2.349 31.112 28.738 0.042 0.000 1.436 167 Q HN 0.421 nan 8.270 nan 0.000 0.395 168 A N 1.318 124.161 122.820 0.038 0.000 2.584 168 A HA 0.288 4.609 4.320 0.001 0.000 0.239 168 A C -0.033 177.557 177.584 0.010 0.000 1.043 168 A CA 1.234 53.291 52.037 0.033 0.000 0.756 168 A CB 0.135 19.165 19.000 0.048 0.000 0.963 168 A HN 0.520 nan 8.150 nan 0.000 0.511 169 T N 3.561 118.114 114.554 -0.002 0.000 2.886 169 T HA 0.624 4.975 4.350 0.001 0.000 0.330 169 T C -3.251 171.409 174.700 -0.067 0.000 1.488 169 T CA -1.009 61.075 62.100 -0.026 0.000 1.054 169 T CB 1.783 70.637 68.868 -0.023 0.000 1.348 169 T HN 0.431 nan 8.240 nan 0.000 0.489 170 P HA 0.623 nan 4.420 nan 0.000 0.281 170 P C -1.337 175.820 177.300 -0.238 0.000 1.249 170 P CA -0.458 62.530 63.100 -0.188 0.000 0.810 170 P CB 1.084 32.593 31.700 -0.318 0.000 1.008 171 V N 2.031 121.801 119.914 -0.240 0.000 2.817 171 V HA 0.513 4.634 4.120 0.001 0.000 0.303 171 V C -0.716 175.175 176.094 -0.339 0.000 1.151 171 V CA -0.337 61.729 62.300 -0.389 0.000 0.929 171 V CB 1.924 33.431 31.823 -0.528 0.000 1.030 171 V HN 0.668 nan 8.190 nan 0.000 0.427 172 N N 3.979 122.453 118.700 -0.376 0.000 2.932 172 N HA 0.383 5.124 4.740 0.001 0.000 0.242 172 N C -1.649 173.691 175.510 -0.283 0.000 1.351 172 N CA -0.258 52.657 53.050 -0.225 0.000 0.785 172 N CB 0.718 39.125 38.487 -0.134 0.000 1.501 172 N HN 0.629 nan 8.380 nan 0.000 0.584 173 L N 1.100 122.136 121.223 -0.312 0.000 2.322 173 L HA 0.776 5.117 4.340 0.001 0.000 0.279 173 L C 0.726 177.244 176.870 -0.586 0.000 1.036 173 L CA -0.525 54.070 54.840 -0.409 0.000 0.807 173 L CB 1.899 43.723 42.059 -0.392 0.000 1.226 173 L HN 0.438 nan 8.230 nan 0.000 0.433 174 T N 0.532 114.830 114.554 -0.426 0.000 2.648 174 T HA 0.282 4.633 4.350 0.001 0.000 0.304 174 T C -1.810 172.879 174.700 -0.019 0.000 1.312 174 T CA -0.664 61.269 62.100 -0.279 0.000 1.023 174 T CB 1.896 70.671 68.868 -0.156 0.000 1.612 174 T HN 0.640 nan 8.240 nan 0.000 0.487 175 N N 0.740 119.512 118.700 0.119 0.000 2.296 175 N HA 0.235 4.976 4.740 0.001 0.000 0.294 175 N C -1.126 174.442 175.510 0.097 0.000 1.033 175 N CA -0.236 52.915 53.050 0.168 0.000 0.839 175 N CB 1.400 40.054 38.487 0.279 0.000 1.395 175 N HN 0.672 nan 8.380 nan 0.000 0.479 176 H N 2.046 121.097 119.070 -0.032 0.000 2.577 176 H HA 0.265 4.822 4.556 0.001 0.000 0.306 176 H C -0.394 174.859 175.328 -0.124 0.000 1.109 176 H CA -0.035 55.948 56.048 -0.109 0.000 1.063 176 H CB 0.043 29.730 29.762 -0.125 0.000 1.535 176 H HN 0.351 nan 8.280 nan 0.000 0.532 177 S N 0.768 116.440 115.700 -0.047 0.000 2.562 177 S HA 0.118 4.588 4.470 0.001 0.000 0.281 177 S C -0.626 173.709 174.600 -0.442 0.000 1.333 177 S CA -0.059 57.998 58.200 -0.239 0.000 1.052 177 S CB 0.294 63.132 63.200 -0.603 0.000 0.884 177 S HN 0.273 nan 8.310 nan 0.000 0.506 178 Y N 2.138 122.156 120.300 -0.470 0.000 2.331 178 Y HA 0.494 5.045 4.550 0.001 0.000 0.338 178 Y C -0.225 175.286 175.900 -0.649 0.000 0.992 178 Y CA -0.861 56.975 58.100 -0.439 0.000 1.121 178 Y CB 0.572 38.894 38.460 -0.229 0.000 1.184 178 Y HN 0.479 nan 8.280 nan 0.000 0.469 179 F N 2.141 121.835 119.950 -0.427 0.000 2.458 179 F HA 0.453 4.980 4.527 0.001 0.000 0.330 179 F C 0.245 175.768 175.800 -0.462 0.000 1.082 179 F CA -0.861 56.834 58.000 -0.508 0.000 0.995 179 F CB 1.408 39.985 39.000 -0.705 0.000 1.170 179 F HN 0.402 nan 8.300 nan 0.000 0.478 180 N N 3.122 121.883 118.700 0.102 0.000 2.621 180 N HA 0.205 4.946 4.740 0.001 0.000 0.271 180 N C 0.122 175.807 175.510 0.291 0.000 1.181 180 N CA -0.130 53.034 53.050 0.189 0.000 0.805 180 N CB 0.912 39.467 38.487 0.113 0.000 1.351 180 N HN 0.655 nan 8.380 nan 0.000 0.539 181 L N 1.103 122.637 121.223 0.519 0.000 2.261 181 L HA -0.052 4.289 4.340 0.001 0.000 0.216 181 L C 1.914 178.710 176.870 -0.124 0.000 1.114 181 L CA 1.282 56.242 54.840 0.200 0.000 0.777 181 L CB -0.262 41.915 42.059 0.196 0.000 0.910 181 L HN 0.466 nan 8.230 nan 0.000 0.440 182 A N 0.150 122.791 122.820 -0.299 0.000 2.259 182 A HA 0.434 4.755 4.320 0.001 0.000 0.208 182 A C 1.114 178.680 177.584 -0.031 0.000 1.201 182 A CA 0.637 52.438 52.037 -0.394 0.000 0.824 182 A CB -0.414 18.330 19.000 -0.427 0.000 0.838 182 A HN 0.471 nan 8.150 nan 0.000 0.485 183 G N -0.855 107.962 108.800 0.029 0.000 2.906 183 G HA2 -0.094 3.867 3.960 0.001 0.000 0.686 183 G HA3 -0.094 3.867 3.960 0.001 0.000 0.686 183 G C 0.229 175.173 174.900 0.073 0.000 1.170 183 G CA 0.122 45.254 45.100 0.054 0.000 0.775 183 G HN 0.534 nan 8.290 nan 0.000 0.630 184 Q N 0.967 120.809 119.800 0.069 0.000 2.156 184 Q HA -0.204 4.137 4.340 0.001 0.000 0.211 184 Q C 2.456 178.541 176.000 0.142 0.000 0.995 184 Q CA 3.043 58.902 55.803 0.093 0.000 0.877 184 Q CB -0.178 28.601 28.738 0.069 0.000 0.920 184 Q HN 1.687 nan 8.270 nan 0.000 0.416 185 A N 0.401 123.273 122.820 0.087 0.000 2.238 185 A HA 0.132 4.453 4.320 0.001 0.000 0.208 185 A C 0.731 178.353 177.584 0.064 0.000 1.177 185 A CA 0.215 52.285 52.037 0.056 0.000 0.804 185 A CB 0.070 19.079 19.000 0.014 0.000 0.823 185 A HN 0.326 nan 8.150 nan 0.000 0.482 186 S N 1.037 116.791 115.700 0.089 0.000 2.585 186 S HA 0.293 4.764 4.470 0.001 0.000 0.273 186 S C -1.440 173.223 174.600 0.106 0.000 1.339 186 S CA -0.647 57.610 58.200 0.094 0.000 1.028 186 S CB 0.712 63.976 63.200 0.108 0.000 0.906 186 S HN 0.357 nan 8.310 nan 0.000 0.528 187 P HA 0.075 nan 4.420 nan 0.000 0.235 187 P C -0.263 177.108 177.300 0.120 0.000 1.177 187 P CA 0.637 63.795 63.100 0.098 0.000 0.785 187 P CB -0.113 31.632 31.700 0.075 0.000 0.885 188 N N -2.075 116.701 118.700 0.127 0.000 3.106 188 N HA 0.237 4.978 4.740 0.001 0.000 0.253 188 N C -0.504 175.074 175.510 0.113 0.000 1.506 188 N CA -0.712 52.417 53.050 0.131 0.000 0.876 188 N CB -0.173 38.399 38.487 0.143 0.000 1.452 188 N HN -0.397 nan 8.380 nan 0.000 0.542 189 I N 0.394 120.999 120.570 0.057 0.000 4.154 189 I HA 0.279 4.450 4.170 0.001 0.000 0.334 189 I C 0.850 177.026 176.117 0.098 0.000 1.371 189 I CA -0.320 60.923 61.300 -0.094 0.000 1.110 189 I CB -0.993 36.929 38.000 -0.129 0.000 1.085 189 I HN 0.494 nan 8.210 nan 0.000 0.398 190 N N 1.790 120.569 118.700 0.133 0.000 2.137 190 N HA -0.215 4.526 4.740 0.001 0.000 0.190 190 N C 1.178 176.797 175.510 0.183 0.000 1.017 190 N CA 1.871 54.999 53.050 0.131 0.000 0.859 190 N CB -0.342 38.211 38.487 0.110 0.000 1.002 190 N HN 0.472 nan 8.380 nan 0.000 0.428 191 D N -0.876 119.684 120.400 0.266 0.000 2.349 191 D HA -0.053 4.587 4.640 0.001 0.000 0.224 191 D C -0.137 176.307 176.300 0.240 0.000 1.029 191 D CA 0.146 54.277 54.000 0.219 0.000 0.879 191 D CB -0.737 40.185 40.800 0.203 0.000 0.906 191 D HN 0.241 nan 8.370 nan 0.000 0.528 192 H N 0.780 119.925 119.070 0.125 0.000 2.652 192 H HA 0.318 4.874 4.556 0.001 0.000 0.349 192 H C 0.045 175.379 175.328 0.010 0.000 1.099 192 H CA -0.381 55.727 56.048 0.100 0.000 1.417 192 H CB 0.737 30.558 29.762 0.098 0.000 1.457 192 H HN 0.153 nan 8.280 nan 0.000 0.568 193 E N 2.896 123.130 120.200 0.057 0.000 2.151 193 E HA 0.477 4.828 4.350 0.001 0.000 0.275 193 E C -1.377 175.201 176.600 -0.038 0.000 0.936 193 E CA -0.725 55.676 56.400 0.003 0.000 0.777 193 E CB 0.933 30.624 29.700 -0.015 0.000 1.108 193 E HN 0.281 nan 8.360 nan 0.000 0.401 194 V N 3.379 123.218 119.914 -0.126 0.000 2.715 194 V HA 0.530 4.651 4.120 0.001 0.000 0.310 194 V C -0.468 175.455 176.094 -0.285 0.000 1.054 194 V CA -0.580 61.560 62.300 -0.267 0.000 0.928 194 V CB 2.287 33.877 31.823 -0.388 0.000 1.007 194 V HN 0.842 nan 8.190 nan 0.000 0.437 195 T N 4.848 119.204 114.554 -0.330 0.000 3.011 195 T HA 0.599 4.950 4.350 0.001 0.000 0.303 195 T C -0.795 173.682 174.700 -0.371 0.000 0.997 195 T CA -0.187 61.752 62.100 -0.270 0.000 1.007 195 T CB 0.983 69.790 68.868 -0.102 0.000 1.017 195 T HN 0.396 nan 8.240 nan 0.000 0.443 196 I N 2.367 122.688 120.570 -0.415 0.000 2.439 196 I HA 0.307 4.478 4.170 0.001 0.000 0.285 196 I C 0.335 176.304 176.117 -0.246 0.000 1.021 196 I CA -0.679 60.327 61.300 -0.490 0.000 1.091 196 I CB 2.141 39.646 38.000 -0.825 0.000 1.242 196 I HN 0.657 nan 8.210 nan 0.000 0.439 197 E N 6.088 126.202 120.200 -0.143 0.000 1.775 197 E HA 0.449 4.800 4.350 0.001 0.000 0.266 197 E C -0.671 175.928 176.600 -0.001 0.000 1.191 197 E CA -0.199 56.208 56.400 0.012 0.000 1.048 197 E CB 0.376 30.201 29.700 0.209 0.000 1.081 197 E HN 0.698 nan 8.360 nan 0.000 0.434 198 A N 3.602 126.432 122.820 0.016 0.000 2.488 198 A HA 0.281 4.602 4.320 0.001 0.000 0.298 198 A C -0.280 177.354 177.584 0.082 0.000 1.044 198 A CA -0.770 51.310 52.037 0.072 0.000 0.693 198 A CB 1.455 20.552 19.000 0.162 0.000 1.272 198 A HN 0.485 nan 8.150 nan 0.000 0.402 199 D N 0.768 121.204 120.400 0.060 0.000 2.327 199 D HA 0.092 4.732 4.640 0.001 0.000 0.205 199 D C 0.879 177.213 176.300 0.057 0.000 0.989 199 D CA 2.023 56.056 54.000 0.054 0.000 0.873 199 D CB 0.532 41.354 40.800 0.037 0.000 0.955 199 D HN 0.753 nan 8.370 nan 0.000 0.515 200 T N -1.835 112.735 114.554 0.027 0.000 2.906 200 T HA 0.594 4.944 4.350 0.001 0.000 0.295 200 T C -0.676 173.962 174.700 -0.103 0.000 1.075 200 T CA -0.972 61.104 62.100 -0.040 0.000 1.005 200 T CB 2.261 71.065 68.868 -0.108 0.000 1.136 200 T HN 0.098 nan 8.240 nan 0.000 0.498 201 Y N -0.145 119.917 120.300 -0.397 0.000 2.644 201 Y HA 0.763 5.314 4.550 0.002 0.000 0.338 201 Y C -2.097 173.455 175.900 -0.579 0.000 1.119 201 Y CA -1.995 55.728 58.100 -0.628 0.000 1.060 201 Y CB 1.312 39.249 38.460 -0.871 0.000 1.294 201 Y HN 0.692 nan 8.280 nan 0.000 0.472 202 L N 4.304 125.121 121.223 -0.676 0.000 2.277 202 L HA 0.486 4.826 4.340 0.001 0.000 0.284 202 L C -2.493 174.113 176.870 -0.439 0.000 1.028 202 L CA -1.975 52.504 54.840 -0.601 0.000 0.835 202 L CB 1.182 42.970 42.059 -0.452 0.000 1.215 202 L HN 0.432 nan 8.230 nan 0.000 0.425 203 P HA 0.148 nan 4.420 nan 0.000 0.275 203 P C -0.368 176.902 177.300 -0.050 0.000 1.228 203 P CA -0.162 62.785 63.100 -0.255 0.000 0.786 203 P CB 1.478 32.991 31.700 -0.312 0.000 0.927 204 V N -0.675 119.284 119.914 0.075 0.000 3.229 204 V HA 0.724 4.845 4.120 0.001 0.000 0.310 204 V C -0.133 175.994 176.094 0.054 0.000 1.206 204 V CA -0.872 61.459 62.300 0.051 0.000 1.051 204 V CB 1.530 33.377 31.823 0.040 0.000 1.183 204 V HN 0.541 nan 8.190 nan 0.000 0.466 205 D N -0.687 119.738 120.400 0.042 0.000 2.569 205 D HA 0.250 4.890 4.640 0.001 0.000 0.266 205 D C 1.079 177.407 176.300 0.048 0.000 1.164 205 D CA 0.055 54.079 54.000 0.041 0.000 1.071 205 D CB 0.416 41.233 40.800 0.028 0.000 1.183 205 D HN 0.727 nan 8.370 nan 0.000 0.613 206 E N -0.594 119.633 120.200 0.045 0.000 2.273 206 E HA -0.230 4.121 4.350 0.001 0.000 0.198 206 E C 0.915 177.544 176.600 0.047 0.000 1.002 206 E CA 1.933 58.361 56.400 0.048 0.000 0.828 206 E CB -1.001 28.723 29.700 0.040 0.000 0.747 206 E HN 0.609 nan 8.360 nan 0.000 0.491 207 T N -1.105 113.471 114.554 0.036 0.000 3.069 207 T HA 0.401 4.752 4.350 0.001 0.000 0.252 207 T C 0.986 175.699 174.700 0.022 0.000 1.053 207 T CA 0.092 62.209 62.100 0.029 0.000 0.964 207 T CB -0.311 68.569 68.868 0.020 0.000 1.005 207 T HN 0.229 nan 8.240 nan 0.000 0.532 208 L N -0.287 120.952 121.223 0.028 0.000 3.600 208 L HA -0.087 4.254 4.340 0.001 0.000 0.424 208 L C -0.370 176.503 176.870 0.004 0.000 1.260 208 L CA 0.002 54.850 54.840 0.013 0.000 0.883 208 L CB -2.130 39.934 42.059 0.008 0.000 1.895 208 L HN 0.435 nan 8.230 nan 0.000 0.827 209 I N 1.053 121.634 120.570 0.018 0.000 2.433 209 I HA 0.432 4.603 4.170 0.001 0.000 0.292 209 I C -1.865 174.278 176.117 0.042 0.000 1.001 209 I CA -2.081 59.236 61.300 0.028 0.000 1.119 209 I CB 2.174 40.188 38.000 0.023 0.000 1.289 209 I HN -0.223 nan 8.210 nan 0.000 0.438 210 P HA -0.049 nan 4.420 nan 0.000 0.263 210 P C 0.840 178.179 177.300 0.066 0.000 1.175 210 P CA 0.177 63.336 63.100 0.097 0.000 0.761 210 P CB 0.357 32.209 31.700 0.253 0.000 0.794 211 T N 0.133 114.705 114.554 0.029 0.000 2.962 211 T HA 0.048 4.399 4.350 0.001 0.000 0.270 211 T C 1.413 176.117 174.700 0.008 0.000 1.088 211 T CA 1.126 63.231 62.100 0.007 0.000 1.127 211 T CB -0.755 68.104 68.868 -0.015 0.000 0.883 211 T HN 0.640 nan 8.240 nan 0.000 0.493 212 G N 0.599 109.438 108.800 0.066 0.000 2.231 212 G HA2 -0.198 3.763 3.960 0.001 0.000 0.206 212 G HA3 -0.198 3.763 3.960 0.001 0.000 0.206 212 G C -0.170 174.814 174.900 0.141 0.000 0.996 212 G CA 0.043 45.190 45.100 0.078 0.000 0.645 212 G HN 0.770 nan 8.290 nan 0.000 0.498 213 E N 0.789 121.009 120.200 0.034 0.000 2.313 213 E HA 0.455 4.806 4.350 0.001 0.000 0.276 213 E C -0.055 176.480 176.600 -0.110 0.000 1.031 213 E CA -0.416 55.964 56.400 -0.032 0.000 0.857 213 E CB 1.085 30.725 29.700 -0.099 0.000 1.040 213 E HN 0.121 nan 8.360 nan 0.000 0.408 214 V N 4.564 124.428 119.914 -0.084 0.000 2.218 214 V HA 0.252 4.373 4.120 0.001 0.000 0.261 214 V C 0.270 176.221 176.094 -0.238 0.000 1.142 214 V CA -0.491 61.693 62.300 -0.194 0.000 0.965 214 V CB 0.119 31.899 31.823 -0.070 0.000 1.190 214 V HN 0.694 nan 8.190 nan 0.000 0.478 215 A N 7.198 129.765 122.820 -0.421 0.000 2.450 215 A HA 0.608 4.928 4.320 0.001 0.000 0.255 215 A C -2.191 175.276 177.584 -0.195 0.000 1.096 215 A CA -1.117 50.702 52.037 -0.364 0.000 0.778 215 A CB -0.006 18.645 19.000 -0.582 0.000 1.031 215 A HN 0.511 nan 8.150 nan 0.000 0.494 216 P HA 0.115 nan 4.420 nan 0.000 0.269 216 P C 1.074 178.466 177.300 0.153 0.000 1.215 216 P CA -0.045 63.081 63.100 0.044 0.000 0.780 216 P CB 0.617 32.343 31.700 0.043 0.000 0.898 217 V N -0.832 119.179 119.914 0.163 0.000 3.354 217 V HA 0.032 4.153 4.120 0.001 0.000 0.258 217 V C 1.049 177.231 176.094 0.147 0.000 1.159 217 V CA 0.623 63.040 62.300 0.196 0.000 1.125 217 V CB -1.445 30.483 31.823 0.175 0.000 0.774 217 V HN 0.369 nan 8.190 nan 0.000 0.464 218 Q N 0.991 120.859 119.800 0.113 0.000 2.304 218 Q HA 0.361 4.702 4.340 0.001 0.000 0.301 218 Q C 1.458 177.530 176.000 0.120 0.000 1.063 218 Q CA 1.714 57.577 55.803 0.100 0.000 0.947 218 Q CB 0.375 29.159 28.738 0.076 0.000 1.201 218 Q HN 0.858 nan 8.270 nan 0.000 0.389 219 G N 2.306 111.183 108.800 0.128 0.000 2.267 219 G HA2 -0.291 3.670 3.960 0.001 0.000 0.257 219 G HA3 -0.291 3.670 3.960 0.001 0.000 0.257 219 G C 0.398 175.421 174.900 0.206 0.000 0.998 219 G CA 0.395 45.586 45.100 0.153 0.000 0.620 219 G HN 0.652 nan 8.290 nan 0.000 0.529 220 T N 0.249 114.915 114.554 0.187 0.000 2.881 220 T HA 0.617 4.967 4.350 0.001 0.000 0.278 220 T C 1.588 176.266 174.700 -0.037 0.000 0.982 220 T CA 0.591 62.805 62.100 0.190 0.000 0.989 220 T CB 1.471 70.486 68.868 0.244 0.000 1.058 220 T HN 1.029 nan 8.240 nan 0.000 0.529 221 A N 0.348 123.001 122.820 -0.278 0.000 2.235 221 A HA 0.194 4.515 4.320 0.001 0.000 0.208 221 A C 1.194 178.468 177.584 -0.517 0.000 1.172 221 A CA 0.663 52.067 52.037 -1.054 0.000 0.786 221 A CB -0.688 17.730 19.000 -0.970 0.000 0.804 221 A HN 0.738 nan 8.150 nan 0.000 0.479 222 F N -0.178 119.660 119.950 -0.188 0.000 2.765 222 F HA 0.117 4.645 4.527 0.002 0.000 0.302 222 F C 0.677 176.441 175.800 -0.059 0.000 1.111 222 F CA -0.355 57.535 58.000 -0.182 0.000 1.359 222 F CB 0.304 38.805 39.000 -0.831 0.000 1.097 222 F HN 0.089 nan 8.300 nan 0.000 0.577 223 D N 1.529 121.949 120.400 0.033 0.000 2.374 223 D HA 0.133 4.774 4.640 0.001 0.000 0.240 223 D C 0.240 176.473 176.300 -0.111 0.000 1.229 223 D CA 0.318 54.328 54.000 0.016 0.000 0.895 223 D CB 0.385 41.208 40.800 0.038 0.000 1.046 223 D HN 0.232 nan 8.370 nan 0.000 0.498 224 L N 3.994 125.130 121.223 -0.146 0.000 3.110 224 L HA 0.297 4.638 4.340 0.001 0.000 0.266 224 L C 1.896 178.641 176.870 -0.208 0.000 1.257 224 L CA -0.314 54.351 54.840 -0.291 0.000 1.038 224 L CB 0.266 42.026 42.059 -0.499 0.000 1.395 224 L HN 0.127 nan 8.230 nan 0.000 0.566 225 R N 0.515 120.950 120.500 -0.109 0.000 2.148 225 R HA 0.007 4.347 4.340 0.001 0.000 0.223 225 R C 0.241 176.500 176.300 -0.068 0.000 1.088 225 R CA 0.858 56.918 56.100 -0.067 0.000 0.985 225 R CB 0.097 30.383 30.300 -0.022 0.000 0.880 225 R HN 0.270 nan 8.270 nan 0.000 0.451 226 K N 1.171 121.525 120.400 -0.076 0.000 2.164 226 K HA 0.287 4.608 4.320 0.001 0.000 0.258 226 K C -2.559 173.984 176.600 -0.094 0.000 0.951 226 K CA -2.452 53.796 56.287 -0.065 0.000 0.844 226 K CB 1.473 33.953 32.500 -0.034 0.000 1.099 226 K HN -0.192 nan 8.250 nan 0.000 0.435 227 P HA -0.064 nan 4.420 nan 0.000 0.264 227 P C -0.718 176.536 177.300 -0.077 0.000 1.193 227 P CA -0.226 62.824 63.100 -0.083 0.000 0.763 227 P CB 0.545 32.222 31.700 -0.038 0.000 0.810 228 V N 0.248 120.092 119.914 -0.117 0.000 2.962 228 V HA 0.504 4.625 4.120 0.001 0.000 0.313 228 V C -0.483 175.581 176.094 -0.051 0.000 1.099 228 V CA -1.076 61.169 62.300 -0.092 0.000 0.971 228 V CB 2.371 34.056 31.823 -0.231 0.000 1.028 228 V HN 0.435 nan 8.190 nan 0.000 0.430 229 E N 2.083 122.294 120.200 0.018 0.000 2.194 229 E HA 0.224 4.574 4.350 0.001 0.000 0.284 229 E C 0.480 177.131 176.600 0.085 0.000 1.035 229 E CA -0.574 55.853 56.400 0.045 0.000 0.836 229 E CB 1.628 31.358 29.700 0.050 0.000 1.070 229 E HN 0.796 nan 8.360 nan 0.000 0.401 230 L N 5.736 127.009 121.223 0.083 0.000 1.976 230 L HA -0.231 4.110 4.340 0.001 0.000 0.223 230 L C 1.944 178.881 176.870 0.111 0.000 1.081 230 L CA 2.814 57.716 54.840 0.104 0.000 0.784 230 L CB -1.171 40.939 42.059 0.085 0.000 0.896 230 L HN 0.824 nan 8.230 nan 0.000 0.438 231 G N -1.442 107.409 108.800 0.085 0.000 2.552 231 G HA2 -0.339 3.622 3.960 0.001 0.000 0.216 231 G HA3 -0.339 3.622 3.960 0.001 0.000 0.216 231 G C 1.694 176.637 174.900 0.072 0.000 1.240 231 G CA 0.933 46.073 45.100 0.066 0.000 0.796 231 G HN 0.378 nan 8.290 nan 0.000 0.568 232 K N -0.384 120.063 120.400 0.078 0.000 2.049 232 K HA -0.329 3.991 4.320 0.001 0.000 0.219 232 K C 2.184 178.846 176.600 0.103 0.000 1.056 232 K CA 2.325 58.655 56.287 0.071 0.000 0.946 232 K CB -0.500 32.048 32.500 0.080 0.000 0.723 232 K HN 0.481 nan 8.250 nan 0.000 0.453 233 H N 0.463 119.578 119.070 0.076 0.000 2.265 233 H HA -0.119 4.438 4.556 0.001 0.000 0.293 233 H C 2.081 177.486 175.328 0.129 0.000 1.089 233 H CA 2.337 58.471 56.048 0.143 0.000 1.244 233 H CB -0.323 29.492 29.762 0.087 0.000 1.355 233 H HN 0.154 nan 8.280 nan 0.000 0.485 234 L N 0.015 121.300 121.223 0.103 0.000 2.127 234 L HA -0.227 4.114 4.340 0.001 0.000 0.211 234 L C 2.679 179.505 176.870 -0.074 0.000 1.089 234 L CA 1.729 56.540 54.840 -0.049 0.000 0.757 234 L CB -0.444 41.570 42.059 -0.074 0.000 0.899 234 L HN 0.535 nan 8.230 nan 0.000 0.434 235 Q N -0.075 119.689 119.800 -0.059 0.000 2.061 235 Q HA -0.173 4.167 4.340 0.001 0.000 0.195 235 Q C 1.630 177.453 176.000 -0.294 0.000 0.967 235 Q CA 1.214 56.949 55.803 -0.114 0.000 0.829 235 Q CB 0.150 28.854 28.738 -0.056 0.000 0.900 235 Q HN 0.400 nan 8.270 nan 0.000 0.450 236 D N 0.163 120.417 120.400 -0.243 0.000 2.158 236 D HA -0.174 4.467 4.640 0.001 0.000 0.197 236 D C 1.205 177.043 176.300 -0.770 0.000 0.995 236 D CA 1.208 54.941 54.000 -0.444 0.000 0.846 236 D CB -0.180 40.423 40.800 -0.328 0.000 0.941 236 D HN 0.289 nan 8.370 nan 0.000 0.456 237 F N -0.281 119.356 119.950 -0.522 0.000 2.727 237 F HA 0.099 4.627 4.527 0.001 0.000 0.302 237 F C 0.408 176.026 175.800 -0.304 0.000 1.097 237 F CA -0.041 57.694 58.000 -0.442 0.000 1.330 237 F CB -0.225 38.492 39.000 -0.472 0.000 1.084 237 F HN -0.026 nan 8.300 nan 0.000 0.578 238 H N 0.139 119.183 119.070 -0.043 0.000 2.756 238 H HA -0.153 4.404 4.556 0.001 0.000 0.315 238 H C -0.016 175.283 175.328 -0.049 0.000 1.210 238 H CA 0.260 56.282 56.048 -0.044 0.000 1.150 238 H CB -1.763 27.973 29.762 -0.042 0.000 1.463 238 H HN 0.257 nan 8.280 nan 0.000 0.427 239 L N 0.846 122.049 121.223 -0.034 0.000 2.331 239 L HA 0.222 4.563 4.340 0.001 0.000 0.275 239 L C 1.661 178.471 176.870 -0.100 0.000 1.022 239 L CA -0.245 54.515 54.840 -0.133 0.000 0.812 239 L CB 1.604 43.453 42.059 -0.349 0.000 1.257 239 L HN 0.244 nan 8.230 nan 0.000 0.435 240 N N 0.504 119.150 118.700 -0.091 0.000 2.392 240 N HA 0.084 4.825 4.740 0.001 0.000 0.177 240 N C 0.279 175.804 175.510 0.025 0.000 1.066 240 N CA 0.737 53.782 53.050 -0.008 0.000 0.895 240 N CB 1.011 39.493 38.487 -0.009 0.000 0.988 240 N HN 0.846 nan 8.380 nan 0.000 0.457 241 G N -0.404 108.290 108.800 -0.176 0.000 2.362 241 G HA2 0.207 4.168 3.960 0.001 0.000 0.288 241 G HA3 0.207 4.168 3.960 0.001 0.000 0.288 241 G C -1.918 172.796 174.900 -0.311 0.000 1.305 241 G CA -0.860 44.096 45.100 -0.239 0.000 0.910 241 G HN 0.059 nan 8.290 nan 0.000 0.518 242 F N -0.273 119.656 119.950 -0.035 0.000 2.579 242 F HA 0.742 5.270 4.527 0.002 0.000 0.324 242 F C 0.067 175.994 175.800 0.212 0.000 1.058 242 F CA -0.351 57.753 58.000 0.173 0.000 0.944 242 F CB 2.774 41.858 39.000 0.140 0.000 1.245 242 F HN 0.403 nan 8.300 nan 0.000 0.477 243 D N 0.345 121.076 120.400 0.551 0.000 3.629 243 D HA 0.133 4.774 4.640 0.001 0.000 0.306 243 D C -1.216 175.050 176.300 -0.057 0.000 1.431 243 D CA -0.188 53.961 54.000 0.249 0.000 0.748 243 D CB -0.327 40.585 40.800 0.187 0.000 1.315 243 D HN 0.518 nan 8.370 nan 0.000 0.667 244 H N -0.728 118.560 119.070 0.363 0.000 2.771 244 H HA 0.509 5.066 4.556 0.001 0.000 0.367 244 H C -0.229 175.198 175.328 0.164 0.000 1.172 244 H CA -0.957 55.210 56.048 0.198 0.000 1.186 244 H CB 0.989 30.823 29.762 0.119 0.000 1.790 244 H HN -0.068 nan 8.280 nan 0.000 0.556 245 N N 0.770 119.527 118.700 0.095 0.000 2.419 245 N HA 0.226 4.967 4.740 0.001 0.000 0.264 245 N C -1.529 173.864 175.510 -0.196 0.000 1.031 245 N CA -0.313 52.737 53.050 0.000 0.000 0.951 245 N CB 0.383 38.761 38.487 -0.183 0.000 1.101 245 N HN 0.252 nan 8.380 nan 0.000 0.488 246 F N 2.470 122.366 119.950 -0.091 0.000 2.404 246 F HA 0.331 4.858 4.527 0.001 0.000 0.339 246 F C 0.317 175.987 175.800 -0.218 0.000 1.105 246 F CA -0.903 57.020 58.000 -0.129 0.000 1.087 246 F CB 0.890 39.831 39.000 -0.097 0.000 1.143 246 F HN 0.373 nan 8.300 nan 0.000 0.491 247 C N 5.696 124.908 119.300 -0.147 0.000 2.416 247 C HA 0.375 4.836 4.460 0.001 0.000 0.355 247 C C 0.490 175.520 174.990 0.066 0.000 1.211 247 C CA -1.159 57.775 59.018 -0.140 0.000 1.699 247 C CB -1.726 25.808 27.740 -0.343 0.000 2.310 247 C HN 0.522 nan 8.230 nan 0.000 0.539 248 L N 3.970 125.276 121.223 0.139 0.000 2.417 248 L HA 0.237 4.577 4.340 0.001 0.000 0.268 248 L C 0.830 177.719 176.870 0.031 0.000 1.158 248 L CA -0.006 54.890 54.840 0.092 0.000 0.819 248 L CB 0.551 42.703 42.059 0.156 0.000 1.112 248 L HN 0.598 nan 8.230 nan 0.000 0.458 249 K N 2.592 122.964 120.400 -0.046 0.000 2.155 249 K HA 0.326 4.647 4.320 0.001 0.000 0.240 249 K C 0.090 176.518 176.600 -0.287 0.000 1.193 249 K CA -0.190 56.044 56.287 -0.087 0.000 1.104 249 K CB 0.017 32.495 32.500 -0.037 0.000 1.558 249 K HN 0.728 nan 8.250 nan 0.000 0.313 250 G N 0.745 109.347 108.800 -0.330 0.000 2.473 250 G HA2 0.454 4.415 3.960 0.001 0.000 0.321 250 G HA3 0.454 4.415 3.960 0.001 0.000 0.321 250 G C -0.642 174.140 174.900 -0.197 0.000 1.200 250 G CA -0.505 44.259 45.100 -0.560 0.000 0.963 250 G HN 0.347 nan 8.290 nan 0.000 0.483 251 S N -0.369 115.257 115.700 -0.124 0.000 2.721 251 S HA 0.421 4.892 4.470 0.001 0.000 0.296 251 S C 0.498 175.161 174.600 0.105 0.000 1.093 251 S CA -0.774 57.428 58.200 0.003 0.000 0.959 251 S CB 1.331 64.546 63.200 0.024 0.000 1.301 251 S HN 0.438 nan 8.310 nan 0.000 0.550 252 K N 0.581 121.044 120.400 0.103 0.000 2.367 252 K HA 0.291 4.612 4.320 0.001 0.000 0.194 252 K C -0.053 176.643 176.600 0.160 0.000 1.027 252 K CA 0.152 56.518 56.287 0.132 0.000 1.075 252 K CB -0.008 32.510 32.500 0.029 0.000 0.845 252 K HN 0.292 nan 8.250 nan 0.000 0.529 253 E N 1.943 122.238 120.200 0.159 0.000 2.422 253 E HA -0.048 4.303 4.350 0.001 0.000 0.260 253 E C 0.016 176.738 176.600 0.203 0.000 1.108 253 E CA -0.041 56.441 56.400 0.138 0.000 0.943 253 E CB 0.405 30.157 29.700 0.087 0.000 0.961 253 E HN 0.043 nan 8.360 nan 0.000 0.443 254 K N 2.866 123.302 120.400 0.059 0.000 2.448 254 K HA -0.031 4.290 4.320 0.001 0.000 0.278 254 K C -0.320 176.280 176.600 -0.001 0.000 1.009 254 K CA 0.202 56.431 56.287 -0.097 0.000 0.995 254 K CB 0.204 32.404 32.500 -0.499 0.000 0.917 254 K HN 0.618 nan 8.250 nan 0.000 0.481 255 H N 1.857 120.979 119.070 0.086 0.000 3.016 255 H HA 0.251 4.808 4.556 0.001 0.000 0.362 255 H C -1.019 174.424 175.328 0.192 0.000 1.233 255 H CA -0.944 55.183 56.048 0.131 0.000 1.124 255 H CB 0.401 30.217 29.762 0.089 0.000 1.850 255 H HN 0.466 nan 8.280 nan 0.000 0.549 256 F N 1.100 121.126 119.950 0.127 0.000 2.496 256 F HA 0.254 4.782 4.527 0.001 0.000 0.344 256 F C 0.788 176.478 175.800 -0.184 0.000 1.155 256 F CA 0.248 58.123 58.000 -0.207 0.000 1.302 256 F CB 0.922 39.814 39.000 -0.179 0.000 1.159 256 F HN 0.742 nan 8.300 nan 0.000 0.595 257 C N 3.567 122.045 119.300 -1.370 0.000 2.794 257 C HA 0.853 5.314 4.460 0.001 0.000 0.443 257 C C 0.146 174.397 174.990 -1.232 0.000 1.484 257 C CA 0.684 59.152 59.018 -0.916 0.000 2.501 257 C CB -0.371 27.007 27.740 -0.603 0.000 2.715 257 C HN 1.131 nan 8.230 nan 0.000 0.570 258 A N 0.628 122.522 122.820 -1.544 0.000 2.601 258 A HA 0.791 5.112 4.320 0.001 0.000 0.291 258 A C -1.247 175.905 177.584 -0.721 0.000 1.075 258 A CA -0.456 50.947 52.037 -1.056 0.000 0.671 258 A CB 0.836 19.390 19.000 -0.742 0.000 1.277 258 A HN 0.574 nan 8.150 nan 0.000 0.417 259 R N 0.754 121.067 120.500 -0.312 0.000 2.574 259 R HA 0.694 5.034 4.340 0.001 0.000 0.288 259 R C -2.089 174.118 176.300 -0.154 0.000 1.004 259 R CA -0.360 55.679 56.100 -0.102 0.000 0.895 259 R CB 1.988 32.358 30.300 0.118 0.000 1.191 259 R HN 0.620 nan 8.270 nan 0.000 0.444 260 V N 3.554 123.411 119.914 -0.096 0.000 2.604 260 V HA 0.419 4.540 4.120 0.001 0.000 0.305 260 V C -1.050 175.119 176.094 0.126 0.000 1.043 260 V CA -0.845 61.430 62.300 -0.043 0.000 0.888 260 V CB 1.563 33.354 31.823 -0.052 0.000 0.995 260 V HN 0.778 nan 8.190 nan 0.000 0.429 261 H N 2.654 121.725 119.070 0.000 0.000 2.667 261 H HA 0.474 5.031 4.556 0.002 0.000 0.353 261 H C -1.131 174.210 175.328 0.021 0.000 1.072 261 H CA -0.742 55.318 56.048 0.020 0.000 1.214 261 H CB 1.449 31.204 29.762 -0.010 0.000 1.600 261 H HN 0.794 nan 8.280 nan 0.000 0.527 262 H N 4.577 123.527 119.070 -0.200 0.000 2.697 262 H HA 0.410 4.967 4.556 0.001 0.000 0.270 262 H C 0.184 175.257 175.328 -0.425 0.000 1.188 262 H CA 0.149 55.949 56.048 -0.412 0.000 1.322 262 H CB 0.810 30.389 29.762 -0.305 0.000 1.405 262 H HN 0.835 nan 8.280 nan 0.000 0.502 263 A N 3.970 126.228 122.820 -0.936 0.000 1.940 263 A HA -0.170 4.151 4.320 0.001 0.000 0.219 263 A C 2.385 179.742 177.584 -0.378 0.000 1.176 263 A CA 1.569 53.265 52.037 -0.568 0.000 0.631 263 A CB -0.512 18.229 19.000 -0.431 0.000 0.814 263 A HN 0.729 nan 8.150 nan 0.000 0.446 264 A N -0.154 122.303 122.820 -0.605 0.000 1.972 264 A HA -0.046 4.275 4.320 0.001 0.000 0.219 264 A C 2.396 179.858 177.584 -0.204 0.000 1.169 264 A CA 2.304 54.120 52.037 -0.368 0.000 0.635 264 A CB -0.547 18.237 19.000 -0.360 0.000 0.810 264 A HN 1.050 nan 8.150 nan 0.000 0.446 265 S N -3.266 112.307 115.700 -0.211 0.000 2.506 265 S HA 0.409 4.880 4.470 0.001 0.000 0.219 265 S C 1.451 176.102 174.600 0.085 0.000 1.031 265 S CA 1.178 59.420 58.200 0.070 0.000 0.911 265 S CB 0.092 63.495 63.200 0.338 0.000 0.812 265 S HN 1.903 nan 8.310 nan 0.000 0.497 266 G N 1.875 110.713 108.800 0.063 0.000 2.159 266 G HA2 -0.256 3.705 3.960 0.001 0.000 0.256 266 G HA3 -0.256 3.705 3.960 0.001 0.000 0.256 266 G C 0.036 175.074 174.900 0.230 0.000 0.977 266 G CA 0.034 45.236 45.100 0.171 0.000 0.652 266 G HN 0.662 nan 8.290 nan 0.000 0.531 267 R N -0.472 120.185 120.500 0.262 0.000 2.539 267 R HA 0.577 4.918 4.340 0.001 0.000 0.275 267 R C -0.310 176.189 176.300 0.332 0.000 1.077 267 R CA -0.262 56.002 56.100 0.273 0.000 1.097 267 R CB 1.537 31.998 30.300 0.269 0.000 1.018 267 R HN 0.142 nan 8.270 nan 0.000 0.483 268 V N 3.632 123.695 119.914 0.248 0.000 2.686 268 V HA 0.302 4.423 4.120 0.001 0.000 0.306 268 V C -1.117 175.051 176.094 0.124 0.000 1.065 268 V CA -0.951 61.446 62.300 0.160 0.000 0.894 268 V CB 1.752 33.586 31.823 0.018 0.000 1.004 268 V HN 0.484 nan 8.190 nan 0.000 0.424 269 L N 4.069 125.314 121.223 0.037 0.000 2.333 269 L HA 0.744 5.085 4.340 0.001 0.000 0.280 269 L C -0.442 176.323 176.870 -0.175 0.000 1.004 269 L CA 0.125 54.849 54.840 -0.193 0.000 0.820 269 L CB 1.664 43.609 42.059 -0.190 0.000 1.247 269 L HN 0.753 nan 8.230 nan 0.000 0.416 270 E N 3.556 123.634 120.200 -0.204 0.000 2.222 270 E HA 0.680 5.031 4.350 0.001 0.000 0.267 270 E C -1.516 174.924 176.600 -0.267 0.000 0.884 270 E CA -0.856 55.453 56.400 -0.151 0.000 0.764 270 E CB 2.665 32.398 29.700 0.056 0.000 1.169 270 E HN 0.467 nan 8.360 nan 0.000 0.413 271 V N 3.337 122.929 119.914 -0.536 0.000 2.540 271 V HA 0.436 4.557 4.120 0.001 0.000 0.302 271 V C -1.299 174.298 176.094 -0.829 0.000 1.035 271 V CA -0.780 61.177 62.300 -0.572 0.000 0.873 271 V CB 0.903 32.397 31.823 -0.547 0.000 0.992 271 V HN 0.581 nan 8.190 nan 0.000 0.428 272 Y N 1.715 121.905 120.300 -0.184 0.000 2.499 272 Y HA 0.815 5.366 4.550 0.002 0.000 0.347 272 Y C 0.353 176.304 175.900 0.085 0.000 0.987 272 Y CA -0.590 57.452 58.100 -0.097 0.000 1.044 272 Y CB 2.566 40.919 38.460 -0.178 0.000 1.245 272 Y HN 0.639 nan 8.280 nan 0.000 0.461 273 T N -1.000 113.596 114.554 0.071 0.000 2.749 273 T HA 0.285 4.636 4.350 0.001 0.000 0.310 273 T C 0.167 174.706 174.700 -0.269 0.000 1.496 273 T CA -0.050 62.093 62.100 0.070 0.000 1.006 273 T CB 1.015 69.830 68.868 -0.087 0.000 1.457 273 T HN 0.728 nan 8.240 nan 0.000 0.497 274 T N -0.224 114.358 114.554 0.047 0.000 3.069 274 T HA 0.311 4.662 4.350 0.001 0.000 0.252 274 T C 0.493 175.376 174.700 0.306 0.000 1.053 274 T CA -0.219 61.973 62.100 0.154 0.000 0.964 274 T CB 0.144 69.176 68.868 0.273 0.000 1.005 274 T HN 0.445 nan 8.240 nan 0.000 0.532 275 Q N 1.863 121.745 119.800 0.137 0.000 2.306 275 Q HA 0.245 4.586 4.340 0.001 0.000 0.241 275 Q C -1.927 174.225 176.000 0.253 0.000 0.948 275 Q CA -2.063 53.773 55.803 0.055 0.000 0.886 275 Q CB 1.415 30.095 28.738 -0.096 0.000 1.227 275 Q HN 0.127 nan 8.270 nan 0.000 0.457 276 P HA 0.033 nan 4.420 nan 0.000 0.236 276 P C 0.018 177.577 177.300 0.432 0.000 1.177 276 P CA 0.628 63.850 63.100 0.204 0.000 0.773 276 P CB 0.462 32.136 31.700 -0.044 0.000 0.878 277 G N -1.607 107.393 108.800 0.333 0.000 2.649 277 G HA2 0.520 4.480 3.960 0.001 0.000 0.290 277 G HA3 0.520 4.480 3.960 0.001 0.000 0.290 277 G C -2.152 172.828 174.900 0.133 0.000 1.426 277 G CA -0.430 44.827 45.100 0.261 0.000 0.794 277 G HN -0.054 nan 8.290 nan 0.000 0.483 278 V N -0.328 119.651 119.914 0.107 0.000 2.733 278 V HA 0.687 4.808 4.120 0.001 0.000 0.306 278 V C -1.186 175.015 176.094 0.180 0.000 1.084 278 V CA -0.707 61.647 62.300 0.090 0.000 0.905 278 V CB 1.923 33.745 31.823 -0.001 0.000 1.010 278 V HN 0.905 nan 8.190 nan 0.000 0.424 279 Q N 4.754 124.654 119.800 0.167 0.000 2.322 279 Q HA 0.447 4.788 4.340 0.001 0.000 0.256 279 Q C -1.413 174.797 176.000 0.351 0.000 0.960 279 Q CA -0.165 55.776 55.803 0.230 0.000 0.934 279 Q CB 1.190 29.999 28.738 0.118 0.000 1.200 279 Q HN 0.657 nan 8.270 nan 0.000 0.435 280 F N 5.859 125.954 119.950 0.242 0.000 2.388 280 F HA 0.400 4.928 4.527 0.002 0.000 0.358 280 F C -1.861 174.149 175.800 0.351 0.000 1.122 280 F CA -1.207 56.900 58.000 0.178 0.000 1.056 280 F CB 0.514 39.483 39.000 -0.051 0.000 1.155 280 F HN 0.565 nan 8.300 nan 0.000 0.461 281 Y N 4.762 124.961 120.300 -0.169 0.000 2.361 281 Y HA 0.312 4.863 4.550 0.001 0.000 0.337 281 Y C 0.369 176.140 175.900 -0.216 0.000 0.965 281 Y CA -1.320 56.683 58.100 -0.161 0.000 1.091 281 Y CB 1.658 40.096 38.460 -0.036 0.000 1.182 281 Y HN 0.595 nan 8.280 nan 0.000 0.450 282 T N 1.289 115.501 114.554 -0.571 0.000 3.366 282 T HA 0.294 4.645 4.350 0.001 0.000 0.249 282 T C 1.168 175.567 174.700 -0.502 0.000 1.028 282 T CA 0.136 61.940 62.100 -0.493 0.000 0.938 282 T CB -0.924 67.713 68.868 -0.385 0.000 1.046 282 T HN 1.596 nan 8.240 nan 0.000 0.587 283 G N 2.338 110.405 108.800 -1.222 0.000 2.305 283 G HA2 -0.326 3.634 3.960 0.001 0.000 0.287 283 G HA3 -0.326 3.634 3.960 0.001 0.000 0.287 283 G C 0.860 175.725 174.900 -0.059 0.000 1.036 283 G CA 0.247 45.039 45.100 -0.514 0.000 0.887 283 G HN 0.563 nan 8.290 nan 0.000 0.505 284 N N -0.313 118.334 118.700 -0.088 0.000 2.149 284 N HA -0.094 4.647 4.740 0.001 0.000 0.188 284 N C 1.685 177.143 175.510 -0.087 0.000 1.019 284 N CA 1.543 54.590 53.050 -0.004 0.000 0.857 284 N CB -0.308 38.154 38.487 -0.040 0.000 0.997 284 N HN 0.556 nan 8.380 nan 0.000 0.426 285 F N 1.145 121.269 119.950 0.291 0.000 2.748 285 F HA 0.164 4.692 4.527 0.002 0.000 0.299 285 F C 0.832 176.737 175.800 0.174 0.000 1.154 285 F CA -0.188 57.948 58.000 0.227 0.000 1.446 285 F CB -0.152 39.018 39.000 0.283 0.000 1.112 285 F HN -0.150 nan 8.300 nan 0.000 0.584 286 L N 1.734 123.138 121.223 0.302 0.000 2.455 286 L HA 0.023 4.364 4.340 0.001 0.000 0.272 286 L C 0.594 177.552 176.870 0.147 0.000 1.174 286 L CA -0.074 54.903 54.840 0.228 0.000 0.869 286 L CB 0.317 42.497 42.059 0.203 0.000 1.130 286 L HN 0.131 nan 8.230 nan 0.000 0.474 287 D N 0.686 121.178 120.400 0.152 0.000 2.462 287 D HA 0.133 4.774 4.640 0.001 0.000 0.221 287 D C 1.070 177.421 176.300 0.086 0.000 1.173 287 D CA 0.127 54.189 54.000 0.102 0.000 0.831 287 D CB 0.610 41.477 40.800 0.111 0.000 1.001 287 D HN 0.671 nan 8.370 nan 0.000 0.499 288 G N 0.797 109.659 108.800 0.104 0.000 2.198 288 G HA2 -0.308 3.653 3.960 0.001 0.000 0.260 288 G HA3 -0.308 3.653 3.960 0.001 0.000 0.260 288 G C 0.807 175.739 174.900 0.054 0.000 1.025 288 G CA 0.920 46.063 45.100 0.072 0.000 0.769 288 G HN 0.705 nan 8.290 nan 0.000 0.507 289 T N -2.458 112.145 114.554 0.082 0.000 3.084 289 T HA 0.599 4.950 4.350 0.001 0.000 0.270 289 T C 0.691 175.430 174.700 0.065 0.000 1.008 289 T CA -0.243 61.892 62.100 0.057 0.000 0.900 289 T CB 0.452 69.356 68.868 0.061 0.000 1.084 289 T HN 0.356 nan 8.240 nan 0.000 0.538 290 L N 2.554 123.840 121.223 0.104 0.000 2.289 290 L HA 0.449 4.790 4.340 0.001 0.000 0.285 290 L C 0.216 177.102 176.870 0.027 0.000 1.049 290 L CA -1.059 53.869 54.840 0.146 0.000 0.804 290 L CB 1.430 43.685 42.059 0.327 0.000 1.195 290 L HN 0.188 nan 8.230 nan 0.000 0.428 291 K N 2.923 123.355 120.400 0.053 0.000 2.083 291 K HA 0.240 4.561 4.320 0.001 0.000 0.246 291 K C 0.528 177.140 176.600 0.020 0.000 1.160 291 K CA -0.308 55.971 56.287 -0.013 0.000 1.060 291 K CB -0.134 32.369 32.500 0.006 0.000 1.417 291 K HN 0.690 nan 8.250 nan 0.000 0.329 292 G N 2.243 110.882 108.800 -0.270 0.000 2.468 292 G HA2 0.048 4.009 3.960 0.001 0.000 0.264 292 G HA3 0.048 4.009 3.960 0.001 0.000 0.264 292 G C -0.500 174.298 174.900 -0.170 0.000 1.460 292 G CA -0.745 44.161 45.100 -0.322 0.000 1.060 292 G HN 0.440 nan 8.290 nan 0.000 0.543 293 K N 0.241 120.565 120.400 -0.128 0.000 2.154 293 K HA 0.162 4.483 4.320 0.001 0.000 0.264 293 K C -0.100 176.454 176.600 -0.077 0.000 1.008 293 K CA -0.358 55.892 56.287 -0.062 0.000 0.937 293 K CB 0.491 32.973 32.500 -0.030 0.000 1.002 293 K HN 0.395 nan 8.250 nan 0.000 0.469 294 N N 1.226 119.898 118.700 -0.047 0.000 2.714 294 N HA -0.210 4.531 4.740 0.001 0.000 0.252 294 N C 0.560 176.025 175.510 -0.075 0.000 1.014 294 N CA 1.278 54.300 53.050 -0.046 0.000 0.735 294 N CB -1.441 37.028 38.487 -0.031 0.000 0.924 294 N HN 1.042 nan 8.380 nan 0.000 0.540 295 G N -2.009 106.736 108.800 -0.091 0.000 2.196 295 G HA2 -0.262 3.699 3.960 0.001 0.000 0.268 295 G HA3 -0.262 3.699 3.960 0.001 0.000 0.268 295 G C 0.415 175.208 174.900 -0.179 0.000 0.975 295 G CA 1.111 46.145 45.100 -0.110 0.000 0.648 295 G HN 1.293 nan 8.290 nan 0.000 0.538 296 A N -0.538 122.134 122.820 -0.246 0.000 2.511 296 A HA 0.577 4.898 4.320 0.001 0.000 0.242 296 A C 0.468 177.663 177.584 -0.648 0.000 1.069 296 A CA 0.734 52.527 52.037 -0.407 0.000 0.763 296 A CB 0.981 19.720 19.000 -0.434 0.000 1.001 296 A HN 1.240 nan 8.150 nan 0.000 0.498 297 V N 3.217 122.806 119.914 -0.542 0.000 2.581 297 V HA 0.479 4.600 4.120 0.001 0.000 0.303 297 V C -1.197 174.637 176.094 -0.434 0.000 1.041 297 V CA -0.402 61.639 62.300 -0.433 0.000 0.907 297 V CB 1.543 33.257 31.823 -0.181 0.000 0.994 297 V HN 0.757 nan 8.190 nan 0.000 0.442 298 Y N 6.851 127.143 120.300 -0.013 0.000 2.356 298 Y HA 0.520 5.071 4.550 0.002 0.000 0.334 298 Y C -2.200 173.724 175.900 0.040 0.000 0.958 298 Y CA -2.525 55.581 58.100 0.010 0.000 1.196 298 Y CB 1.531 39.999 38.460 0.013 0.000 1.137 298 Y HN 0.476 nan 8.280 nan 0.000 0.485 299 P HA 0.179 nan 4.420 nan 0.000 0.285 299 P C -0.788 176.575 177.300 0.105 0.000 1.269 299 P CA -1.086 62.080 63.100 0.110 0.000 0.844 299 P CB 1.442 33.184 31.700 0.069 0.000 1.094 300 K N 1.109 121.530 120.400 0.035 0.000 2.600 300 K HA -0.193 4.127 4.320 0.001 0.000 0.280 300 K C -0.004 176.607 176.600 0.019 0.000 0.971 300 K CA 0.765 57.017 56.287 -0.059 0.000 1.053 300 K CB -0.400 31.946 32.500 -0.256 0.000 0.856 300 K HN 0.544 nan 8.250 nan 0.000 0.495 301 H N 0.093 119.174 119.070 0.018 0.000 3.047 301 H HA -0.157 4.400 4.556 0.002 0.000 0.263 301 H C 0.969 176.321 175.328 0.039 0.000 1.168 301 H CA 1.309 57.360 56.048 0.005 0.000 1.152 301 H CB -2.093 27.671 29.762 0.004 0.000 1.278 301 H HN 0.694 nan 8.280 nan 0.000 0.339 302 S N -1.385 114.427 115.700 0.186 0.000 2.562 302 S HA 0.379 4.850 4.470 0.001 0.000 0.221 302 S C 1.246 175.917 174.600 0.117 0.000 0.975 302 S CA 0.480 58.775 58.200 0.158 0.000 0.918 302 S CB 1.148 64.470 63.200 0.204 0.000 0.772 302 S HN 0.788 nan 8.310 nan 0.000 0.531 303 G N 0.697 109.567 108.800 0.117 0.000 2.698 303 G HA2 0.569 4.530 3.960 0.001 0.000 0.293 303 G HA3 0.569 4.530 3.960 0.001 0.000 0.293 303 G C -1.252 173.717 174.900 0.115 0.000 1.437 303 G CA -1.044 44.107 45.100 0.085 0.000 0.852 303 G HN 0.390 nan 8.290 nan 0.000 0.499 304 F N -0.978 119.035 119.950 0.104 0.000 2.611 304 F HA 0.862 5.390 4.527 0.001 0.000 0.324 304 F C -0.450 175.419 175.800 0.115 0.000 1.061 304 F CA -1.747 56.273 58.000 0.034 0.000 0.954 304 F CB 1.190 40.271 39.000 0.136 0.000 1.301 304 F HN 0.555 nan 8.300 nan 0.000 0.482 305 C N 1.772 121.260 119.300 0.314 0.000 2.561 305 C HA 0.751 5.211 4.460 0.001 0.000 0.319 305 C C -0.370 174.943 174.990 0.538 0.000 1.198 305 C CA -0.977 58.176 59.018 0.224 0.000 1.665 305 C CB 1.346 28.959 27.740 -0.211 0.000 2.258 305 C HN 0.833 nan 8.230 nan 0.000 0.493 306 L N 2.246 123.754 121.223 0.475 0.000 2.488 306 L HA 0.302 4.643 4.340 0.001 0.000 0.250 306 L C -0.340 176.680 176.870 0.251 0.000 1.280 306 L CA 0.118 55.181 54.840 0.371 0.000 0.929 306 L CB 0.273 42.506 42.059 0.290 0.000 1.200 306 L HN 0.736 nan 8.230 nan 0.000 0.495 307 E N 1.494 121.777 120.200 0.138 0.000 1.996 307 E HA 0.186 4.537 4.350 0.001 0.000 0.280 307 E C 0.164 176.796 176.600 0.053 0.000 1.092 307 E CA -0.415 56.023 56.400 0.063 0.000 0.862 307 E CB 0.483 30.148 29.700 -0.058 0.000 1.066 307 E HN 0.378 nan 8.360 nan 0.000 0.396 308 T N 2.061 116.645 114.554 0.050 0.000 2.884 308 T HA 0.293 4.644 4.350 0.001 0.000 0.298 308 T C 0.003 174.680 174.700 -0.039 0.000 0.998 308 T CA -0.613 61.489 62.100 0.003 0.000 1.124 308 T CB 0.704 69.555 68.868 -0.028 0.000 0.931 308 T HN 0.611 nan 8.240 nan 0.000 0.531 309 Q N 1.127 120.911 119.800 -0.027 0.000 2.894 309 Q HA 0.402 4.742 4.340 0.001 0.000 0.328 309 Q C -1.410 174.590 176.000 -0.001 0.000 0.807 309 Q CA -1.243 54.522 55.803 -0.064 0.000 0.831 309 Q CB 0.471 29.196 28.738 -0.022 0.000 1.389 309 Q HN 0.487 nan 8.270 nan 0.000 0.489 310 N N -0.219 118.474 118.700 -0.012 0.000 2.493 310 N HA 0.270 5.011 4.740 0.001 0.000 0.275 310 N C -1.018 174.612 175.510 0.200 0.000 1.186 310 N CA -0.295 52.774 53.050 0.031 0.000 0.978 310 N CB 0.507 38.974 38.487 -0.034 0.000 1.184 310 N HN 0.474 nan 8.380 nan 0.000 0.487 311 W N 1.631 122.878 121.300 -0.087 0.000 2.293 311 W HA 0.165 4.826 4.660 0.002 0.000 0.342 311 W C -1.806 174.715 176.519 0.003 0.000 1.274 311 W CA -1.562 55.708 57.345 -0.125 0.000 1.290 311 W CB -1.474 27.731 29.460 -0.425 0.000 1.176 311 W HN 0.418 nan 8.180 nan 0.000 0.570 312 P HA -0.040 nan 4.420 nan 0.000 0.271 312 P C 0.294 177.766 177.300 0.287 0.000 1.216 312 P CA 0.400 63.609 63.100 0.183 0.000 0.776 312 P CB 0.474 32.234 31.700 0.099 0.000 0.881 313 D N 1.244 121.744 120.400 0.166 0.000 3.059 313 D HA -0.267 4.373 4.640 0.001 0.000 0.220 313 D C 1.208 177.596 176.300 0.147 0.000 1.169 313 D CA 1.222 55.297 54.000 0.126 0.000 0.902 313 D CB -1.225 39.635 40.800 0.100 0.000 1.116 313 D HN 0.341 nan 8.370 nan 0.000 0.417 314 A N -0.389 122.589 122.820 0.263 0.000 1.927 314 A HA -0.220 4.100 4.320 0.001 0.000 0.220 314 A C 2.465 180.089 177.584 0.066 0.000 1.185 314 A CA 2.057 54.262 52.037 0.280 0.000 0.639 314 A CB -0.759 18.398 19.000 0.261 0.000 0.820 314 A HN 0.688 nan 8.150 nan 0.000 0.451 315 V N 0.528 120.446 119.914 0.006 0.000 2.660 315 V HA -0.219 3.902 4.120 0.001 0.000 0.257 315 V C 1.214 177.311 176.094 0.005 0.000 1.088 315 V CA 2.499 64.779 62.300 -0.033 0.000 1.106 315 V CB -0.656 31.073 31.823 -0.156 0.000 0.686 315 V HN 0.665 nan 8.190 nan 0.000 0.481 316 N N -0.475 118.215 118.700 -0.017 0.000 2.184 316 N HA 0.175 4.916 4.740 0.001 0.000 0.206 316 N C 0.207 175.636 175.510 -0.135 0.000 1.151 316 N CA 0.077 53.106 53.050 -0.035 0.000 0.878 316 N CB 0.911 39.394 38.487 -0.006 0.000 1.014 316 N HN 0.523 nan 8.380 nan 0.000 0.512 317 Q N 0.793 120.451 119.800 -0.237 0.000 2.616 317 Q HA 0.282 4.623 4.340 0.001 0.000 0.250 317 Q C -1.858 173.943 176.000 -0.331 0.000 0.991 317 Q CA -1.770 53.746 55.803 -0.478 0.000 0.707 317 Q CB 2.079 30.128 28.738 -1.148 0.000 1.247 317 Q HN -0.034 nan 8.270 nan 0.000 0.491 318 P HA -0.239 nan 4.420 nan 0.000 0.218 318 P C 0.544 177.833 177.300 -0.019 0.000 1.146 318 P CA 1.153 64.213 63.100 -0.066 0.000 0.820 318 P CB 0.356 32.028 31.700 -0.047 0.000 0.778 319 R N -1.302 119.188 120.500 -0.017 0.000 2.323 319 R HA 0.149 4.490 4.340 0.001 0.000 0.198 319 R C 1.097 177.583 176.300 0.310 0.000 0.988 319 R CA -0.010 56.164 56.100 0.123 0.000 1.041 319 R CB -0.896 29.498 30.300 0.155 0.000 0.926 319 R HN 0.362 nan 8.270 nan 0.000 0.476 320 F N 1.915 121.835 119.950 -0.050 0.000 2.370 320 F HA 0.263 4.790 4.527 0.001 0.000 0.324 320 F C -1.455 174.137 175.800 -0.348 0.000 1.116 320 F CA -2.697 55.185 58.000 -0.197 0.000 1.123 320 F CB 0.563 39.560 39.000 -0.003 0.000 1.238 320 F HN -0.213 nan 8.300 nan 0.000 0.536 321 P HA 0.064 nan 4.420 nan 0.000 0.268 321 P C -2.539 174.658 177.300 -0.171 0.000 1.205 321 P CA -1.114 61.758 63.100 -0.380 0.000 0.771 321 P CB -0.417 30.944 31.700 -0.566 0.000 0.858 322 P HA -0.072 nan 4.420 nan 0.000 0.264 322 P C 0.359 177.651 177.300 -0.013 0.000 1.183 322 P CA 0.406 63.485 63.100 -0.035 0.000 0.763 322 P CB 0.149 31.838 31.700 -0.018 0.000 0.807 323 V N 1.126 121.040 119.914 -0.000 0.000 3.432 323 V HA 0.198 4.319 4.120 0.001 0.000 0.298 323 V C 0.868 176.966 176.094 0.005 0.000 1.464 323 V CA 0.011 62.316 62.300 0.008 0.000 1.046 323 V CB -0.409 31.396 31.823 -0.031 0.000 0.887 323 V HN 0.345 nan 8.190 nan 0.000 0.441 324 L N 2.100 123.330 121.223 0.012 0.000 2.326 324 L HA 0.485 4.826 4.340 0.001 0.000 0.278 324 L C -0.524 176.373 176.870 0.045 0.000 1.092 324 L CA -0.410 54.436 54.840 0.011 0.000 0.810 324 L CB 1.756 43.826 42.059 0.019 0.000 1.153 324 L HN 0.219 nan 8.230 nan 0.000 0.439 325 L N 5.163 126.409 121.223 0.038 0.000 2.287 325 L HA 0.449 4.790 4.340 0.001 0.000 0.287 325 L C -0.285 176.615 176.870 0.051 0.000 1.022 325 L CA -0.007 54.874 54.840 0.069 0.000 0.814 325 L CB 1.054 43.157 42.059 0.074 0.000 1.217 325 L HN 0.484 nan 8.230 nan 0.000 0.420 326 R N 5.029 125.563 120.500 0.057 0.000 2.668 326 R HA 0.573 4.913 4.340 0.001 0.000 0.279 326 R C -2.389 173.943 176.300 0.053 0.000 0.976 326 R CA -1.927 54.202 56.100 0.049 0.000 0.978 326 R CB 0.812 31.138 30.300 0.044 0.000 1.133 326 R HN 0.441 nan 8.270 nan 0.000 0.484 327 P HA -0.018 nan 4.420 nan 0.000 0.267 327 P C 0.627 177.956 177.300 0.047 0.000 1.200 327 P CA 0.711 63.841 63.100 0.049 0.000 0.772 327 P CB 0.648 32.374 31.700 0.044 0.000 0.855 328 G N 1.022 109.852 108.800 0.051 0.000 2.358 328 G HA2 -0.197 3.764 3.960 0.001 0.000 0.224 328 G HA3 -0.197 3.764 3.960 0.001 0.000 0.224 328 G C 0.200 175.128 174.900 0.045 0.000 1.073 328 G CA 0.204 45.330 45.100 0.043 0.000 0.635 328 G HN 0.664 nan 8.290 nan 0.000 0.509 329 E N 0.856 121.088 120.200 0.053 0.000 2.602 329 E HA 0.696 5.046 4.350 0.001 0.000 0.255 329 E C -0.188 176.459 176.600 0.078 0.000 1.268 329 E CA -0.558 55.875 56.400 0.055 0.000 1.007 329 E CB 1.155 30.887 29.700 0.054 0.000 1.208 329 E HN 0.391 nan 8.360 nan 0.000 0.584 330 E N -0.153 120.094 120.200 0.078 0.000 2.275 330 E HA 0.173 4.524 4.350 0.001 0.000 0.270 330 E C -2.025 174.659 176.600 0.140 0.000 0.882 330 E CA -0.745 55.722 56.400 0.113 0.000 0.758 330 E CB 1.514 31.255 29.700 0.068 0.000 1.195 330 E HN 0.521 nan 8.360 nan 0.000 0.419 331 Y N 3.490 123.840 120.300 0.084 0.000 2.327 331 Y HA 0.387 4.938 4.550 0.001 0.000 0.336 331 Y C -0.997 174.956 175.900 0.089 0.000 1.035 331 Y CA -0.011 58.144 58.100 0.091 0.000 1.165 331 Y CB 1.055 39.596 38.460 0.136 0.000 1.181 331 Y HN 0.490 nan 8.280 nan 0.000 0.494 332 D N 4.955 125.102 120.400 -0.421 0.000 2.452 332 D HA 0.218 4.859 4.640 0.001 0.000 0.226 332 D C -1.885 174.085 176.300 -0.550 0.000 1.366 332 D CA -0.414 53.417 54.000 -0.281 0.000 0.986 332 D CB 0.339 41.065 40.800 -0.124 0.000 1.420 332 D HN 0.678 nan 8.370 nan 0.000 0.583 333 H N 1.690 120.645 119.070 -0.192 0.000 2.821 333 H HA 0.672 5.229 4.556 0.002 0.000 0.373 333 H C -0.577 174.743 175.328 -0.014 0.000 1.165 333 H CA -0.428 55.550 56.048 -0.117 0.000 1.154 333 H CB 2.400 32.062 29.762 -0.167 0.000 1.765 333 H HN 0.275 nan 8.280 nan 0.000 0.549 334 T N 1.428 115.998 114.554 0.026 0.000 2.906 334 T HA 0.434 4.785 4.350 0.001 0.000 0.295 334 T C -0.410 174.058 174.700 -0.388 0.000 1.061 334 T CA -0.602 61.305 62.100 -0.323 0.000 1.000 334 T CB 2.006 70.457 68.868 -0.696 0.000 1.103 334 T HN 0.480 nan 8.240 nan 0.000 0.486 335 T N 2.109 116.332 114.554 -0.553 0.000 2.921 335 T HA 0.424 4.775 4.350 0.001 0.000 0.297 335 T C -1.356 173.012 174.700 -0.554 0.000 1.013 335 T CA -0.647 61.227 62.100 -0.376 0.000 0.990 335 T CB 0.953 69.708 68.868 -0.187 0.000 1.023 335 T HN 0.418 nan 8.240 nan 0.000 0.447 336 W N 3.223 124.395 121.300 -0.213 0.000 2.376 336 W HA 0.481 5.142 4.660 0.001 0.000 0.312 336 W C -1.211 175.146 176.519 -0.271 0.000 1.060 336 W CA -1.022 56.258 57.345 -0.108 0.000 1.221 336 W CB 0.908 30.375 29.460 0.011 0.000 1.281 336 W HN 0.594 nan 8.180 nan 0.000 0.456 337 F N 2.768 122.835 119.950 0.194 0.000 2.307 337 F HA 0.250 4.777 4.527 0.001 0.000 0.369 337 F C 0.588 176.343 175.800 -0.075 0.000 1.076 337 F CA -0.587 57.407 58.000 -0.010 0.000 1.149 337 F CB 0.798 39.819 39.000 0.034 0.000 1.410 337 F HN 0.001 nan 8.300 nan 0.000 0.481 338 K N 3.936 124.349 120.400 0.023 0.000 2.262 338 K HA 0.403 4.723 4.320 0.001 0.000 0.282 338 K C -1.108 175.390 176.600 -0.170 0.000 1.066 338 K CA -0.363 55.951 56.287 0.044 0.000 0.901 338 K CB 0.594 33.194 32.500 0.166 0.000 1.089 338 K HN 0.330 nan 8.250 nan 0.000 0.476 339 F N 2.064 122.107 119.950 0.156 0.000 2.408 339 F HA 0.231 4.758 4.527 0.001 0.000 0.344 339 F C 0.888 176.743 175.800 0.090 0.000 1.112 339 F CA 0.004 58.074 58.000 0.116 0.000 1.096 339 F CB 1.666 40.732 39.000 0.110 0.000 1.129 339 F HN 0.541 nan 8.300 nan 0.000 0.486 340 S N 1.204 117.054 115.700 0.250 0.000 2.819 340 S HA 0.871 5.342 4.470 0.001 0.000 0.299 340 S C -1.537 173.145 174.600 0.136 0.000 1.192 340 S CA -0.881 57.410 58.200 0.152 0.000 0.847 340 S CB 1.820 65.069 63.200 0.082 0.000 1.224 340 S HN 0.279 nan 8.310 nan 0.000 0.537 341 V N 0.938 120.900 119.914 0.081 0.000 2.483 341 V HA 0.845 4.966 4.120 0.001 0.000 0.297 341 V C 0.225 176.331 176.094 0.020 0.000 1.027 341 V CA 0.017 62.359 62.300 0.070 0.000 0.855 341 V CB 0.742 32.604 31.823 0.065 0.000 0.995 341 V HN 1.301 nan 8.190 nan 0.000 0.424 342 A N 0.000 122.819 122.820 -0.001 0.000 2.254 342 A HA 0.000 4.321 4.320 0.001 0.000 0.244 342 A CA 0.000 51.991 52.037 -0.076 0.000 0.836 342 A CB 0.000 18.824 19.000 -0.294 0.000 0.831 342 A HN 0.000 nan 8.150 nan 0.000 0.486