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 2wa7_1_A DATA FIRST_RESID 12 DATA SEQUENCE APWKKIQQNT FTRWCNEHLK CVNKRIGNLQ TDLSDGLRLI ALLEVLSQKR DATA SEQUENCE MYRKYHQRPT FRQMQLENVS VALEFLDRES IKLVSIDSKA IVDGNLKLIL DATA SEQUENCE GLVWTLILHY SISMPVWEDE GXXXXKKQTP KQRLLGWIQN KIPYLPITNF DATA SEQUENCE NQNWQDGKAL GALVDSCAPG LCPDWESWDP QKPVDNAREA VQQADDWLGV DATA SEQUENCE PQVITPEEII HPDVDEHSVM TYLSQFPKA 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 176.856 177.584 -1.214 0.000 1.274 12 A CA 0.000 51.166 52.037 -1.451 0.000 0.836 12 A CB 0.000 18.121 19.000 -1.464 0.000 0.831 13 P HA -0.145 nan 4.420 nan 0.000 0.220 13 P C 1.454 178.593 177.300 -0.269 0.000 1.148 13 P CA 1.685 64.591 63.100 -0.324 0.000 0.803 13 P CB -0.197 31.442 31.700 -0.103 0.000 0.782 14 W N 1.070 122.281 121.300 -0.148 0.000 2.364 14 W HA -0.069 4.647 4.660 0.093 0.000 0.281 14 W C 1.342 177.721 176.519 -0.233 0.000 1.219 14 W CA 0.858 58.010 57.345 -0.322 0.000 1.220 14 W CB -1.579 27.620 29.460 -0.435 0.000 1.127 14 W HN -0.113 nan 8.180 nan 0.000 0.556 15 K N 1.262 121.351 120.400 -0.517 0.000 2.362 15 K HA -0.121 4.255 4.320 0.093 0.000 0.200 15 K C 1.657 178.129 176.600 -0.214 0.000 1.046 15 K CA 1.567 57.671 56.287 -0.304 0.000 0.952 15 K CB -0.257 32.001 32.500 -0.403 0.000 0.753 15 K HN 0.400 nan 8.250 nan 0.000 0.466 16 K N 0.560 120.834 120.400 -0.211 0.000 2.410 16 K HA 0.141 4.517 4.320 0.093 0.000 0.200 16 K C 1.268 177.784 176.600 -0.139 0.000 1.023 16 K CA 0.180 56.370 56.287 -0.163 0.000 1.149 16 K CB 0.022 32.439 32.500 -0.138 0.000 0.859 16 K HN -0.041 nan 8.250 nan 0.000 0.514 17 I N 1.516 122.005 120.570 -0.135 0.000 2.163 17 I HA -0.335 3.891 4.170 0.093 0.000 0.243 17 I C 2.824 178.852 176.117 -0.148 0.000 1.085 17 I CA 1.603 62.836 61.300 -0.112 0.000 1.347 17 I CB -0.283 37.658 38.000 -0.098 0.000 1.044 17 I HN 0.484 nan 8.210 nan 0.000 0.408 18 Q N 0.582 120.235 119.800 -0.246 0.000 2.084 18 Q HA -0.297 4.098 4.340 0.093 0.000 0.202 18 Q C 2.285 177.967 176.000 -0.529 0.000 0.978 18 Q CA 1.805 57.315 55.803 -0.487 0.000 0.844 18 Q CB -0.086 28.273 28.738 -0.632 0.000 0.898 18 Q HN 0.505 nan 8.270 nan 0.000 0.426 19 Q N -0.148 119.466 119.800 -0.310 0.000 2.061 19 Q HA -0.209 4.187 4.340 0.093 0.000 0.204 19 Q C 1.636 177.622 176.000 -0.024 0.000 0.984 19 Q CA 1.670 57.384 55.803 -0.148 0.000 0.846 19 Q CB 0.029 28.712 28.738 -0.093 0.000 0.902 19 Q HN 0.420 nan 8.270 nan 0.000 0.421 20 N N -0.247 118.433 118.700 -0.033 0.000 2.069 20 N HA -0.125 4.670 4.740 0.093 0.000 0.191 20 N C 1.773 177.340 175.510 0.095 0.000 1.031 20 N CA 2.007 55.072 53.050 0.025 0.000 0.852 20 N CB -0.779 37.708 38.487 -0.001 0.000 1.018 20 N HN 0.245 nan 8.380 nan 0.000 0.423 21 T N 1.196 115.807 114.554 0.096 0.000 2.708 21 T HA -0.042 4.363 4.350 0.093 0.000 0.266 21 T C 1.587 176.543 174.700 0.425 0.000 1.037 21 T CA 0.751 62.983 62.100 0.220 0.000 1.146 21 T CB -0.296 68.685 68.868 0.189 0.000 0.865 21 T HN 0.069 nan 8.240 nan 0.000 0.435 22 F N 2.022 122.053 119.950 0.134 0.000 2.171 22 F HA -0.072 4.510 4.527 0.093 0.000 0.300 22 F C 2.795 178.742 175.800 0.245 0.000 1.090 22 F CA 0.666 58.769 58.000 0.173 0.000 1.293 22 F CB -1.727 37.342 39.000 0.115 0.000 1.013 22 F HN 0.151 nan 8.300 nan 0.000 0.486 23 T N -0.010 114.761 114.554 0.361 0.000 2.708 23 T HA -0.161 4.245 4.350 0.093 0.000 0.266 23 T C 2.151 176.988 174.700 0.227 0.000 1.037 23 T CA 1.257 63.504 62.100 0.245 0.000 1.146 23 T CB -0.203 68.755 68.868 0.149 0.000 0.865 23 T HN 0.198 nan 8.240 nan 0.000 0.435 24 R N -0.429 120.206 120.500 0.225 0.000 2.081 24 R HA -0.091 4.305 4.340 0.093 0.000 0.235 24 R C 2.283 178.712 176.300 0.215 0.000 1.131 24 R CA 1.478 57.684 56.100 0.177 0.000 0.960 24 R CB -0.423 29.973 30.300 0.160 0.000 0.856 24 R HN 0.471 nan 8.270 nan 0.000 0.436 25 W N 1.205 122.577 121.300 0.121 0.000 2.333 25 W HA -0.276 4.437 4.660 0.089 0.000 0.316 25 W C 2.182 178.801 176.519 0.166 0.000 1.215 25 W CA 1.316 58.737 57.345 0.127 0.000 1.278 25 W CB -0.523 29.029 29.460 0.154 0.000 1.154 25 W HN 0.024 nan 8.180 nan 0.000 0.486 26 C N 0.987 120.539 119.300 0.421 0.000 2.398 26 C HA -0.267 4.248 4.460 0.093 0.000 0.276 26 C C 2.475 177.461 174.990 -0.007 0.000 1.222 26 C CA 1.671 60.790 59.018 0.168 0.000 1.746 26 C CB -1.646 26.238 27.740 0.240 0.000 2.039 26 C HN 0.451 nan 8.230 nan 0.000 0.470 27 N N 0.666 119.379 118.700 0.021 0.000 2.166 27 N HA -0.099 4.697 4.740 0.093 0.000 0.186 27 N C 1.677 177.115 175.510 -0.120 0.000 1.019 27 N CA 0.992 54.021 53.050 -0.034 0.000 0.856 27 N CB -0.521 37.967 38.487 0.001 0.000 0.993 27 N HN 0.549 nan 8.380 nan 0.000 0.426 28 E N 0.260 120.343 120.200 -0.196 0.000 2.118 28 E HA -0.158 4.247 4.350 0.093 0.000 0.195 28 E C 1.652 177.960 176.600 -0.487 0.000 0.992 28 E CA 1.128 57.319 56.400 -0.348 0.000 0.804 28 E CB -0.322 29.110 29.700 -0.446 0.000 0.741 28 E HN 0.620 nan 8.360 nan 0.000 0.458 29 H N -0.079 118.769 119.070 -0.371 0.000 2.384 29 H HA 0.115 4.727 4.556 0.093 0.000 0.300 29 H C 2.216 177.396 175.328 -0.246 0.000 1.057 29 H CA 0.713 56.536 56.048 -0.374 0.000 1.370 29 H CB -0.038 29.376 29.762 -0.579 0.000 1.417 29 H HN -0.002 nan 8.280 nan 0.000 0.527 30 L N 0.656 121.819 121.223 -0.100 0.000 2.191 30 L HA -0.165 4.230 4.340 0.093 0.000 0.212 30 L C 2.180 179.001 176.870 -0.082 0.000 1.103 30 L CA 0.916 55.705 54.840 -0.084 0.000 0.769 30 L CB -0.262 41.760 42.059 -0.062 0.000 0.908 30 L HN 0.254 nan 8.230 nan 0.000 0.438 31 K N 0.076 120.417 120.400 -0.098 0.000 2.077 31 K HA -0.297 4.078 4.320 0.093 0.000 0.213 31 K C 2.186 178.738 176.600 -0.080 0.000 1.051 31 K CA 2.122 58.355 56.287 -0.089 0.000 0.929 31 K CB -0.505 31.928 32.500 -0.112 0.000 0.715 31 K HN 0.612 nan 8.250 nan 0.000 0.451 32 C N -0.557 118.690 119.300 -0.089 0.000 2.472 32 C HA 0.100 4.615 4.460 0.093 0.000 0.278 32 C C 1.829 176.783 174.990 -0.061 0.000 1.447 32 C CA 0.092 59.065 59.018 -0.074 0.000 1.773 32 C CB -1.134 26.559 27.740 -0.079 0.000 1.793 32 C HN 0.262 nan 8.230 nan 0.000 0.544 33 V N -2.142 117.735 119.914 -0.061 0.000 3.085 33 V HA 0.445 4.620 4.120 0.093 0.000 0.345 33 V C 0.532 176.600 176.094 -0.044 0.000 1.397 33 V CA 0.526 62.796 62.300 -0.051 0.000 1.165 33 V CB -1.597 30.192 31.823 -0.057 0.000 1.153 33 V HN 0.484 nan 8.190 nan 0.000 0.495 34 N N 1.144 119.817 118.700 -0.044 0.000 2.754 34 N HA -0.216 4.579 4.740 0.093 0.000 0.248 34 N C -0.221 175.269 175.510 -0.034 0.000 1.093 34 N CA 1.400 54.428 53.050 -0.037 0.000 0.699 34 N CB -1.143 37.327 38.487 -0.030 0.000 1.016 34 N HN 0.866 nan 8.380 nan 0.000 0.552 35 K N -0.135 120.241 120.400 -0.039 0.000 2.400 35 K HA 0.700 5.075 4.320 0.093 0.000 0.246 35 K C -0.294 176.285 176.600 -0.034 0.000 0.995 35 K CA -0.807 55.459 56.287 -0.034 0.000 0.840 35 K CB 2.400 34.877 32.500 -0.038 0.000 1.293 35 K HN 0.225 nan 8.250 nan 0.000 0.445 36 R N 1.239 121.725 120.500 -0.024 0.000 2.634 36 R HA 0.350 4.746 4.340 0.093 0.000 0.263 36 R C -1.726 174.571 176.300 -0.005 0.000 1.060 36 R CA -0.535 55.556 56.100 -0.016 0.000 0.898 36 R CB 1.165 31.456 30.300 -0.016 0.000 1.253 36 R HN 0.577 nan 8.270 nan 0.000 0.461 37 I N 3.058 123.633 120.570 0.008 0.000 2.321 37 I HA 0.286 4.511 4.170 0.093 0.000 0.291 37 I C 1.152 177.282 176.117 0.021 0.000 0.998 37 I CA -0.206 61.106 61.300 0.020 0.000 1.227 37 I CB 2.024 40.048 38.000 0.042 0.000 1.368 37 I HN 0.952 nan 8.210 nan 0.000 0.466 38 G N 4.588 113.396 108.800 0.014 0.000 2.492 38 G HA2 -0.076 3.939 3.960 0.093 0.000 0.214 38 G HA3 -0.076 3.939 3.960 0.093 0.000 0.214 38 G C 0.472 175.381 174.900 0.015 0.000 1.147 38 G CA 0.318 45.425 45.100 0.011 0.000 0.809 38 G HN 0.522 nan 8.290 nan 0.000 0.533 39 N N -0.364 118.346 118.700 0.017 0.000 2.533 39 N HA 0.195 4.990 4.740 0.093 0.000 0.289 39 N C 0.422 175.948 175.510 0.028 0.000 1.103 39 N CA -0.682 52.379 53.050 0.018 0.000 0.877 39 N CB 1.699 40.190 38.487 0.007 0.000 1.419 39 N HN -0.127 nan 8.380 nan 0.000 0.517 40 L N 3.293 124.542 121.223 0.043 0.000 2.191 40 L HA -0.012 4.384 4.340 0.093 0.000 0.212 40 L C 2.105 179.002 176.870 0.045 0.000 1.103 40 L CA 1.857 56.733 54.840 0.061 0.000 0.769 40 L CB -0.347 41.768 42.059 0.094 0.000 0.908 40 L HN 0.768 nan 8.230 nan 0.000 0.438 41 Q N -1.581 118.237 119.800 0.029 0.000 2.167 41 Q HA -0.161 4.234 4.340 0.093 0.000 0.202 41 Q C 1.700 177.708 176.000 0.014 0.000 0.970 41 Q CA 1.971 57.786 55.803 0.019 0.000 0.855 41 Q CB 0.116 28.858 28.738 0.007 0.000 0.911 41 Q HN 0.690 nan 8.270 nan 0.000 0.438 42 T N -3.963 110.598 114.554 0.011 0.000 2.978 42 T HA 0.077 4.483 4.350 0.093 0.000 0.248 42 T C 0.865 175.568 174.700 0.005 0.000 1.018 42 T CA 0.269 62.372 62.100 0.005 0.000 1.026 42 T CB 0.060 68.928 68.868 -0.001 0.000 1.032 42 T HN 0.050 nan 8.240 nan 0.000 0.485 43 D N 1.122 121.528 120.400 0.010 0.000 2.340 43 D HA 0.249 4.945 4.640 0.093 0.000 0.220 43 D C 1.446 177.748 176.300 0.004 0.000 1.039 43 D CA 0.270 54.274 54.000 0.006 0.000 0.866 43 D CB 0.204 41.010 40.800 0.009 0.000 0.913 43 D HN 0.414 nan 8.370 nan 0.000 0.523 44 L N -0.330 120.898 121.223 0.009 0.000 2.664 44 L HA 0.135 4.531 4.340 0.093 0.000 0.233 44 L C 1.818 178.686 176.870 -0.004 0.000 1.113 44 L CA 0.087 54.928 54.840 0.002 0.000 0.896 44 L CB 0.269 42.337 42.059 0.016 0.000 1.163 44 L HN -0.167 nan 8.230 nan 0.000 0.497 45 S N 0.696 116.396 115.700 0.000 0.000 2.447 45 S HA -0.129 4.396 4.470 0.093 0.000 0.233 45 S C 1.409 176.008 174.600 -0.002 0.000 1.006 45 S CA 1.451 59.651 58.200 0.001 0.000 0.957 45 S CB -0.174 63.026 63.200 0.002 0.000 0.773 45 S HN 0.608 nan 8.310 nan 0.000 0.507 46 D N 0.026 120.423 120.400 -0.006 0.000 2.340 46 D HA 0.196 4.892 4.640 0.093 0.000 0.220 46 D C 1.335 177.634 176.300 -0.003 0.000 1.039 46 D CA 0.821 54.821 54.000 -0.000 0.000 0.866 46 D CB -0.486 40.314 40.800 -0.000 0.000 0.913 46 D HN 0.343 nan 8.370 nan 0.000 0.523 47 G N 0.402 109.187 108.800 -0.026 0.000 2.284 47 G HA2 -0.362 3.653 3.960 0.093 0.000 0.247 47 G HA3 -0.362 3.653 3.960 0.093 0.000 0.247 47 G C 1.099 175.928 174.900 -0.119 0.000 1.012 47 G CA 0.453 45.514 45.100 -0.065 0.000 0.618 47 G HN 0.410 nan 8.290 nan 0.000 0.521 48 L N -0.234 120.940 121.223 -0.082 0.000 2.056 48 L HA 0.069 4.464 4.340 0.093 0.000 0.207 48 L C 3.130 179.931 176.870 -0.115 0.000 1.078 48 L CA 1.739 56.519 54.840 -0.101 0.000 0.749 48 L CB -0.445 41.605 42.059 -0.016 0.000 0.901 48 L HN 0.222 nan 8.230 nan 0.000 0.433 49 R N -0.374 120.080 120.500 -0.077 0.000 2.115 49 R HA -0.140 4.255 4.340 0.093 0.000 0.230 49 R C 2.175 178.420 176.300 -0.092 0.000 1.111 49 R CA 0.948 57.006 56.100 -0.070 0.000 0.976 49 R CB -0.381 29.896 30.300 -0.037 0.000 0.870 49 R HN 0.188 nan 8.270 nan 0.000 0.445 50 L N 1.279 122.444 121.223 -0.097 0.000 2.027 50 L HA -0.115 4.281 4.340 0.093 0.000 0.206 50 L C 1.974 178.733 176.870 -0.185 0.000 1.074 50 L CA 1.619 56.396 54.840 -0.106 0.000 0.745 50 L CB -0.392 41.617 42.059 -0.083 0.000 0.898 50 L HN 0.076 nan 8.230 nan 0.000 0.433 51 I N -0.258 120.156 120.570 -0.260 0.000 2.163 51 I HA -0.340 3.886 4.170 0.093 0.000 0.243 51 I C 2.611 178.527 176.117 -0.335 0.000 1.085 51 I CA 1.330 62.397 61.300 -0.388 0.000 1.347 51 I CB -0.666 36.979 38.000 -0.592 0.000 1.044 51 I HN 0.392 nan 8.210 nan 0.000 0.408 52 A N 0.606 123.282 122.820 -0.240 0.000 1.908 52 A HA -0.255 4.120 4.320 0.093 0.000 0.218 52 A C 2.257 179.728 177.584 -0.189 0.000 1.181 52 A CA 1.845 53.774 52.037 -0.180 0.000 0.627 52 A CB -0.883 18.046 19.000 -0.118 0.000 0.818 52 A HN 0.410 nan 8.150 nan 0.000 0.445 53 L N -0.200 120.915 121.223 -0.180 0.000 2.046 53 L HA -0.103 4.293 4.340 0.093 0.000 0.208 53 L C 2.291 179.006 176.870 -0.258 0.000 1.077 53 L CA 1.671 56.399 54.840 -0.187 0.000 0.747 53 L CB -0.478 41.508 42.059 -0.123 0.000 0.896 53 L HN 0.418 nan 8.230 nan 0.000 0.432 54 L N -0.816 120.242 121.223 -0.275 0.000 2.046 54 L HA -0.209 4.187 4.340 0.093 0.000 0.208 54 L C 2.519 179.165 176.870 -0.373 0.000 1.077 54 L CA 1.528 56.168 54.840 -0.332 0.000 0.747 54 L CB -0.694 41.105 42.059 -0.435 0.000 0.896 54 L HN 0.368 nan 8.230 nan 0.000 0.432 55 E N -0.247 119.732 120.200 -0.370 0.000 2.051 55 E HA -0.192 4.213 4.350 0.093 0.000 0.192 55 E C 2.287 178.780 176.600 -0.179 0.000 0.991 55 E CA 1.321 57.565 56.400 -0.259 0.000 0.799 55 E CB -0.112 29.461 29.700 -0.212 0.000 0.748 55 E HN 0.250 nan 8.360 nan 0.000 0.449 56 V N 1.572 121.368 119.914 -0.197 0.000 2.261 56 V HA -0.269 3.907 4.120 0.093 0.000 0.246 56 V C 2.368 178.320 176.094 -0.236 0.000 1.047 56 V CA 1.559 63.755 62.300 -0.174 0.000 1.015 56 V CB -0.474 31.253 31.823 -0.160 0.000 0.642 56 V HN 0.261 nan 8.190 nan 0.000 0.446 57 L N 0.781 121.763 121.223 -0.403 0.000 2.042 57 L HA -0.178 4.218 4.340 0.093 0.000 0.210 57 L C 2.545 179.097 176.870 -0.531 0.000 1.076 57 L CA 2.116 56.549 54.840 -0.677 0.000 0.749 57 L CB -0.617 40.742 42.059 -1.166 0.000 0.893 57 L HN 0.576 nan 8.230 nan 0.000 0.432 58 S N -1.697 113.837 115.700 -0.276 0.000 2.503 58 S HA -0.050 4.476 4.470 0.093 0.000 0.217 58 S C 0.951 175.610 174.600 0.097 0.000 0.999 58 S CA -0.135 58.119 58.200 0.090 0.000 0.914 58 S CB 0.076 63.496 63.200 0.366 0.000 0.782 58 S HN 0.506 nan 8.310 nan 0.000 0.520 59 Q N -0.010 119.798 119.800 0.013 0.000 2.481 59 Q HA -0.181 4.215 4.340 0.093 0.000 0.272 59 Q C -0.798 175.245 176.000 0.072 0.000 1.157 59 Q CA 0.911 56.729 55.803 0.025 0.000 0.935 59 Q CB -1.774 26.981 28.738 0.029 0.000 1.338 59 Q HN 0.639 nan 8.270 nan 0.000 0.494 60 K N 0.096 120.566 120.400 0.116 0.000 2.435 60 K HA 0.540 4.915 4.320 0.093 0.000 0.251 60 K C -0.371 176.303 176.600 0.123 0.000 0.954 60 K CA -0.982 55.414 56.287 0.182 0.000 0.820 60 K CB 1.697 34.407 32.500 0.351 0.000 1.292 60 K HN -0.017 nan 8.250 nan 0.000 0.436 61 R N 1.342 121.917 120.500 0.126 0.000 2.532 61 R HA 0.359 4.755 4.340 0.093 0.000 0.272 61 R C 0.086 176.445 176.300 0.099 0.000 1.032 61 R CA -0.912 55.222 56.100 0.058 0.000 1.089 61 R CB 0.489 30.830 30.300 0.069 0.000 1.098 61 R HN 0.412 nan 8.270 nan 0.000 0.526 62 M N 2.789 122.362 119.600 -0.046 0.000 2.251 62 M HA -0.033 4.502 4.480 0.093 0.000 0.343 62 M C 1.100 177.447 176.300 0.079 0.000 1.245 62 M CA 0.698 55.952 55.300 -0.077 0.000 1.061 62 M CB -0.378 32.157 32.600 -0.108 0.000 1.723 62 M HN 0.665 nan 8.290 nan 0.000 0.449 63 Y N 1.048 121.477 120.300 0.215 0.000 2.397 63 Y HA 0.247 4.869 4.550 0.120 0.000 0.292 63 Y C 0.805 176.768 175.900 0.104 0.000 1.115 63 Y CA -0.054 58.130 58.100 0.139 0.000 1.208 63 Y CB -0.193 38.338 38.460 0.119 0.000 1.046 63 Y HN 0.448 nan 8.280 nan 0.000 0.552 64 R N 2.121 122.638 120.500 0.028 0.000 2.459 64 R HA 0.199 4.594 4.340 0.093 0.000 0.281 64 R C -0.019 176.320 176.300 0.065 0.000 1.050 64 R CA -0.815 55.336 56.100 0.085 0.000 1.055 64 R CB 0.655 30.977 30.300 0.038 0.000 1.045 64 R HN 0.019 nan 8.270 nan 0.000 0.495 65 K N 2.377 122.785 120.400 0.014 0.000 2.319 65 K HA 0.066 4.442 4.320 0.093 0.000 0.265 65 K C -0.354 176.210 176.600 -0.060 0.000 1.000 65 K CA 0.472 56.700 56.287 -0.098 0.000 0.943 65 K CB 0.457 32.874 32.500 -0.139 0.000 0.950 65 K HN 0.522 nan 8.250 nan 0.000 0.485 66 Y N -2.601 117.592 120.300 -0.178 0.000 2.689 66 Y HA 0.380 4.873 4.550 -0.096 0.000 0.333 66 Y C -0.420 175.327 175.900 -0.256 0.000 1.190 66 Y CA -1.231 56.736 58.100 -0.222 0.000 1.063 66 Y CB 0.853 39.248 38.460 -0.108 0.000 1.294 66 Y HN 0.396 nan 8.280 nan 0.000 0.466 67 H N 2.436 121.625 119.070 0.198 0.000 2.705 67 H HA 0.197 4.857 4.556 0.174 0.000 0.291 67 H C -0.078 175.337 175.328 0.145 0.000 1.085 67 H CA 0.012 56.121 56.048 0.102 0.000 1.357 67 H CB 1.698 31.524 29.762 0.106 0.000 1.419 67 H HN 0.822 nan 8.280 nan 0.000 0.462 68 Q N 2.311 122.183 119.800 0.120 0.000 2.311 68 Q HA 0.007 4.403 4.340 0.093 0.000 0.203 68 Q C 0.262 176.327 176.000 0.109 0.000 0.954 68 Q CA 0.859 56.725 55.803 0.105 0.000 0.885 68 Q CB 0.458 29.191 28.738 -0.008 0.000 0.963 68 Q HN 0.338 nan 8.270 nan 0.000 0.471 69 R N 1.705 122.273 120.500 0.113 0.000 2.587 69 R HA 0.195 4.590 4.340 0.093 0.000 0.283 69 R C -2.385 173.972 176.300 0.094 0.000 1.472 69 R CA -1.256 54.894 56.100 0.082 0.000 1.578 69 R CB 1.032 31.368 30.300 0.059 0.000 1.130 69 R HN -0.004 nan 8.270 nan 0.000 0.602 70 P HA 0.033 nan 4.420 nan 0.000 0.225 70 P C 0.486 177.782 177.300 -0.006 0.000 1.813 70 P CA -0.032 63.108 63.100 0.067 0.000 1.013 70 P CB 0.616 32.371 31.700 0.092 0.000 1.961 71 T N -2.376 112.145 114.554 -0.056 0.000 3.055 71 T HA 0.040 4.446 4.350 0.093 0.000 0.265 71 T C 0.464 174.898 174.700 -0.444 0.000 1.111 71 T CA 0.513 62.448 62.100 -0.275 0.000 1.118 71 T CB -0.499 68.117 68.868 -0.421 0.000 0.909 71 T HN 0.002 nan 8.240 nan 0.000 0.501 72 F N 0.875 120.791 119.950 -0.056 0.000 2.458 72 F HA 0.585 5.158 4.527 0.078 0.000 0.330 72 F C 1.608 177.370 175.800 -0.063 0.000 1.082 72 F CA -1.790 56.174 58.000 -0.059 0.000 0.995 72 F CB 1.516 40.472 39.000 -0.074 0.000 1.170 72 F HN -0.247 nan 8.300 nan 0.000 0.478 73 R N 0.924 121.505 120.500 0.135 0.000 2.103 73 R HA -0.227 4.169 4.340 0.093 0.000 0.242 73 R C 1.577 177.905 176.300 0.047 0.000 1.142 73 R CA 2.223 58.362 56.100 0.064 0.000 0.960 73 R CB -0.127 30.207 30.300 0.056 0.000 0.858 73 R HN 0.822 nan 8.270 nan 0.000 0.439 74 Q N -0.388 119.439 119.800 0.045 0.000 2.170 74 Q HA -0.132 4.264 4.340 0.093 0.000 0.203 74 Q C 2.171 178.154 176.000 -0.028 0.000 0.976 74 Q CA 1.938 57.745 55.803 0.006 0.000 0.858 74 Q CB 0.000 28.730 28.738 -0.014 0.000 0.907 74 Q HN 0.441 nan 8.270 nan 0.000 0.433 75 M N -0.170 119.369 119.600 -0.100 0.000 2.132 75 M HA -0.201 4.335 4.480 0.093 0.000 0.263 75 M C 2.030 178.341 176.300 0.019 0.000 1.065 75 M CA 1.501 56.654 55.300 -0.245 0.000 1.122 75 M CB -0.122 32.244 32.600 -0.390 0.000 1.365 75 M HN 0.170 nan 8.290 nan 0.000 0.411 76 Q N 0.490 120.304 119.800 0.024 0.000 2.050 76 Q HA -0.130 4.266 4.340 0.093 0.000 0.202 76 Q C 2.142 178.168 176.000 0.043 0.000 0.980 76 Q CA 1.310 57.137 55.803 0.039 0.000 0.840 76 Q CB -0.319 28.431 28.738 0.020 0.000 0.898 76 Q HN 0.507 nan 8.270 nan 0.000 0.424 77 L N 0.556 121.802 121.223 0.039 0.000 2.012 77 L HA -0.252 4.143 4.340 0.093 0.000 0.210 77 L C 2.546 179.451 176.870 0.058 0.000 1.073 77 L CA 1.344 56.208 54.840 0.040 0.000 0.748 77 L CB -0.415 41.665 42.059 0.035 0.000 0.891 77 L HN 0.250 nan 8.230 nan 0.000 0.431 78 E N 0.537 120.792 120.200 0.091 0.000 2.077 78 E HA -0.208 4.197 4.350 0.093 0.000 0.193 78 E C 1.892 178.566 176.600 0.122 0.000 0.989 78 E CA 1.450 57.930 56.400 0.133 0.000 0.800 78 E CB -0.094 29.748 29.700 0.238 0.000 0.746 78 E HN 0.321 nan 8.360 nan 0.000 0.452 79 N N -0.239 118.542 118.700 0.136 0.000 2.069 79 N HA -0.140 4.655 4.740 0.093 0.000 0.191 79 N C 1.831 177.322 175.510 -0.031 0.000 1.031 79 N CA 1.635 54.719 53.050 0.056 0.000 0.852 79 N CB -0.579 37.941 38.487 0.055 0.000 1.018 79 N HN 0.095 nan 8.380 nan 0.000 0.423 80 V N 0.551 120.459 119.914 -0.009 0.000 2.407 80 V HA -0.167 4.009 4.120 0.093 0.000 0.248 80 V C 2.265 178.354 176.094 -0.008 0.000 1.055 80 V CA 1.449 63.738 62.300 -0.020 0.000 1.049 80 V CB -0.604 31.219 31.823 -0.000 0.000 0.662 80 V HN 0.273 nan 8.190 nan 0.000 0.455 81 S N -0.239 115.470 115.700 0.015 0.000 2.356 81 S HA -0.169 4.356 4.470 0.093 0.000 0.223 81 S C 2.051 176.662 174.600 0.017 0.000 1.032 81 S CA 1.493 59.708 58.200 0.026 0.000 1.005 81 S CB -0.213 63.013 63.200 0.043 0.000 0.867 81 S HN 0.379 nan 8.310 nan 0.000 0.449 82 V N 1.964 121.876 119.914 -0.004 0.000 2.324 82 V HA -0.265 3.911 4.120 0.093 0.000 0.250 82 V C 2.575 178.624 176.094 -0.075 0.000 1.060 82 V CA 1.836 64.107 62.300 -0.049 0.000 1.042 82 V CB -1.159 30.622 31.823 -0.070 0.000 0.650 82 V HN 0.548 nan 8.190 nan 0.000 0.450 83 A N -0.363 122.402 122.820 -0.091 0.000 1.873 83 A HA -0.138 4.238 4.320 0.093 0.000 0.215 83 A C 2.187 179.794 177.584 0.039 0.000 1.186 83 A CA 1.779 53.765 52.037 -0.085 0.000 0.616 83 A CB -0.522 18.405 19.000 -0.121 0.000 0.823 83 A HN 0.502 nan 8.150 nan 0.000 0.442 84 L N -0.754 120.488 121.223 0.032 0.000 2.083 84 L HA -0.196 4.200 4.340 0.093 0.000 0.209 84 L C 2.587 179.503 176.870 0.077 0.000 1.083 84 L CA 1.532 56.403 54.840 0.052 0.000 0.752 84 L CB -0.620 41.459 42.059 0.033 0.000 0.899 84 L HN 0.472 nan 8.230 nan 0.000 0.433 85 E N -0.227 120.026 120.200 0.087 0.000 2.077 85 E HA -0.261 4.144 4.350 0.093 0.000 0.193 85 E C 2.044 178.760 176.600 0.194 0.000 0.989 85 E CA 1.409 57.886 56.400 0.129 0.000 0.800 85 E CB -0.187 29.602 29.700 0.147 0.000 0.746 85 E HN 0.370 nan 8.360 nan 0.000 0.452 86 F N 1.524 121.477 119.950 0.005 0.000 2.091 86 F HA -0.249 4.332 4.527 0.090 0.000 0.299 86 F C 1.946 177.784 175.800 0.064 0.000 1.103 86 F CA 1.414 59.434 58.000 0.033 0.000 1.228 86 F CB -0.096 38.831 39.000 -0.122 0.000 0.984 86 F HN -0.068 nan 8.300 nan 0.000 0.477 87 L N -0.132 121.219 121.223 0.213 0.000 2.017 87 L HA -0.228 4.168 4.340 0.093 0.000 0.208 87 L C 2.242 179.082 176.870 -0.050 0.000 1.073 87 L CA 1.734 56.614 54.840 0.067 0.000 0.745 87 L CB -0.895 41.207 42.059 0.071 0.000 0.894 87 L HN 0.153 nan 8.230 nan 0.000 0.432 88 D N 0.268 120.661 120.400 -0.011 0.000 2.123 88 D HA -0.233 4.462 4.640 0.093 0.000 0.196 88 D C 2.283 178.546 176.300 -0.062 0.000 0.992 88 D CA 1.235 55.216 54.000 -0.032 0.000 0.833 88 D CB 0.058 40.859 40.800 0.002 0.000 0.954 88 D HN 0.018 nan 8.370 nan 0.000 0.455 89 R N -0.050 120.417 120.500 -0.055 0.000 2.148 89 R HA -0.032 4.364 4.340 0.093 0.000 0.227 89 R C 1.058 177.251 176.300 -0.179 0.000 1.103 89 R CA 0.933 56.972 56.100 -0.103 0.000 0.983 89 R CB 0.148 30.412 30.300 -0.059 0.000 0.874 89 R HN 0.088 nan 8.270 nan 0.000 0.451 90 E N 0.107 120.166 120.200 -0.234 0.000 2.403 90 E HA 0.064 4.470 4.350 0.093 0.000 0.188 90 E C -0.206 176.278 176.600 -0.193 0.000 1.056 90 E CA 0.128 56.389 56.400 -0.233 0.000 0.892 90 E CB 0.679 30.211 29.700 -0.280 0.000 1.049 90 E HN 0.172 nan 8.360 nan 0.000 0.465 91 S N 0.349 115.954 115.700 -0.158 0.000 3.587 91 S HA -0.207 4.318 4.470 0.093 0.000 0.337 91 S C 0.431 174.915 174.600 -0.195 0.000 1.119 91 S CA 0.409 58.528 58.200 -0.136 0.000 0.976 91 S CB -1.821 61.321 63.200 -0.097 0.000 0.922 91 S HN 0.350 nan 8.310 nan 0.000 0.503 92 I N 1.608 122.013 120.570 -0.275 0.000 2.312 92 I HA 0.169 4.395 4.170 0.093 0.000 0.291 92 I C 0.620 176.619 176.117 -0.196 0.000 1.031 92 I CA -0.175 60.901 61.300 -0.374 0.000 1.293 92 I CB 0.853 38.542 38.000 -0.518 0.000 1.403 92 I HN 0.090 nan 8.210 nan 0.000 0.484 93 K N 7.928 128.238 120.400 -0.150 0.000 2.378 93 K HA 0.311 4.686 4.320 0.093 0.000 0.288 93 K C -0.988 175.571 176.600 -0.069 0.000 1.057 93 K CA -0.202 56.034 56.287 -0.085 0.000 0.971 93 K CB 0.444 32.908 32.500 -0.059 0.000 0.975 93 K HN 0.587 nan 8.250 nan 0.000 0.475 94 L N 5.554 126.752 121.223 -0.041 0.000 2.295 94 L HA 0.301 4.697 4.340 0.093 0.000 0.285 94 L C 0.091 176.965 176.870 0.006 0.000 1.035 94 L CA -1.320 53.510 54.840 -0.017 0.000 0.806 94 L CB 1.630 43.684 42.059 -0.009 0.000 1.214 94 L HN 0.434 nan 8.230 nan 0.000 0.426 95 V N 0.121 120.050 119.914 0.026 0.000 2.811 95 V HA 0.158 4.334 4.120 0.093 0.000 0.302 95 V C 0.811 176.926 176.094 0.036 0.000 1.063 95 V CA -0.680 61.644 62.300 0.040 0.000 1.088 95 V CB 0.941 32.805 31.823 0.067 0.000 0.982 95 V HN 0.818 nan 8.190 nan 0.000 0.485 96 S N 4.386 120.105 115.700 0.032 0.000 3.225 96 S HA 0.182 4.708 4.470 0.093 0.000 0.378 96 S C -0.278 174.340 174.600 0.031 0.000 1.190 96 S CA 0.586 58.803 58.200 0.028 0.000 1.104 96 S CB -1.061 62.155 63.200 0.026 0.000 0.795 96 S HN 0.798 nan 8.310 nan 0.000 0.517 97 I N 3.382 123.968 120.570 0.028 0.000 2.722 97 I HA 0.395 4.621 4.170 0.093 0.000 0.292 97 I C -1.809 174.323 176.117 0.025 0.000 1.267 97 I CA -0.736 60.582 61.300 0.029 0.000 1.036 97 I CB 2.008 40.029 38.000 0.034 0.000 1.281 97 I HN 0.537 nan 8.210 nan 0.000 0.423 98 D N 3.849 124.264 120.400 0.025 0.000 2.450 98 D HA 0.407 5.103 4.640 0.093 0.000 0.238 98 D C 0.326 176.639 176.300 0.023 0.000 1.020 98 D CA -0.632 53.382 54.000 0.023 0.000 1.010 98 D CB 1.567 42.380 40.800 0.022 0.000 1.342 98 D HN 0.340 nan 8.370 nan 0.000 0.530 99 S N -0.383 115.331 115.700 0.023 0.000 2.382 99 S HA -0.214 4.312 4.470 0.093 0.000 0.228 99 S C 1.635 176.247 174.600 0.020 0.000 1.027 99 S CA 1.478 59.691 58.200 0.022 0.000 0.991 99 S CB -0.514 62.700 63.200 0.025 0.000 0.823 99 S HN 0.736 nan 8.310 nan 0.000 0.469 100 K N 2.019 122.432 120.400 0.020 0.000 2.148 100 K HA 0.089 4.465 4.320 0.093 0.000 0.204 100 K C 2.160 178.771 176.600 0.018 0.000 1.050 100 K CA 1.163 57.461 56.287 0.018 0.000 0.942 100 K CB -0.436 32.074 32.500 0.018 0.000 0.724 100 K HN 0.260 nan 8.250 nan 0.000 0.446 101 A N 1.943 124.774 122.820 0.020 0.000 1.940 101 A HA -0.104 4.272 4.320 0.093 0.000 0.219 101 A C 2.157 179.755 177.584 0.022 0.000 1.176 101 A CA 1.352 53.401 52.037 0.021 0.000 0.631 101 A CB -0.380 18.635 19.000 0.025 0.000 0.814 101 A HN 0.298 nan 8.150 nan 0.000 0.446 102 I N -0.339 120.244 120.570 0.022 0.000 2.235 102 I HA -0.116 4.110 4.170 0.093 0.000 0.241 102 I C 2.517 178.643 176.117 0.016 0.000 1.085 102 I CA 0.966 62.279 61.300 0.021 0.000 1.378 102 I CB -1.525 36.486 38.000 0.018 0.000 1.076 102 I HN 0.125 nan 8.210 nan 0.000 0.415 103 V N 1.319 121.242 119.914 0.014 0.000 2.392 103 V HA -0.247 3.928 4.120 0.093 0.000 0.249 103 V C 1.562 177.661 176.094 0.009 0.000 1.059 103 V CA 1.835 64.142 62.300 0.011 0.000 1.051 103 V CB -0.672 31.159 31.823 0.013 0.000 0.658 103 V HN 0.363 nan 8.190 nan 0.000 0.455 104 D N -0.293 120.114 120.400 0.011 0.000 2.328 104 D HA 0.234 4.930 4.640 0.093 0.000 0.221 104 D C 1.512 177.817 176.300 0.008 0.000 1.072 104 D CA 0.948 54.953 54.000 0.008 0.000 0.850 104 D CB 0.382 41.187 40.800 0.009 0.000 0.922 104 D HN 0.520 nan 8.370 nan 0.000 0.516 105 G N 2.276 111.083 108.800 0.011 0.000 2.248 105 G HA2 -0.280 3.736 3.960 0.093 0.000 0.263 105 G HA3 -0.280 3.736 3.960 0.093 0.000 0.263 105 G C 0.070 174.978 174.900 0.012 0.000 1.082 105 G CA -0.338 44.769 45.100 0.011 0.000 0.863 105 G HN 0.261 nan 8.290 nan 0.000 0.495 106 N N 0.372 119.082 118.700 0.017 0.000 2.508 106 N HA 0.218 5.014 4.740 0.093 0.000 0.253 106 N C 1.594 177.119 175.510 0.024 0.000 1.145 106 N CA -0.376 52.684 53.050 0.018 0.000 0.973 106 N CB 0.624 39.123 38.487 0.020 0.000 1.305 106 N HN 0.279 nan 8.380 nan 0.000 0.506 107 L N 5.070 126.303 121.223 0.017 0.000 2.042 107 L HA -0.123 4.272 4.340 0.093 0.000 0.210 107 L C 2.296 179.184 176.870 0.030 0.000 1.076 107 L CA 1.827 56.680 54.840 0.021 0.000 0.749 107 L CB -0.579 41.481 42.059 0.001 0.000 0.893 107 L HN 0.541 nan 8.230 nan 0.000 0.432 108 K N -0.634 119.778 120.400 0.020 0.000 2.044 108 K HA -0.222 4.154 4.320 0.093 0.000 0.210 108 K C 2.070 178.704 176.600 0.057 0.000 1.049 108 K CA 2.227 58.530 56.287 0.027 0.000 0.927 108 K CB -0.298 32.212 32.500 0.016 0.000 0.713 108 K HN 0.435 nan 8.250 nan 0.000 0.443 109 L N 0.515 121.770 121.223 0.054 0.000 2.179 109 L HA -0.083 4.313 4.340 0.093 0.000 0.208 109 L C 2.390 179.311 176.870 0.085 0.000 1.096 109 L CA 0.478 55.358 54.840 0.066 0.000 0.779 109 L CB -0.222 41.867 42.059 0.049 0.000 0.922 109 L HN 0.203 nan 8.230 nan 0.000 0.443 110 I N -0.052 120.567 120.570 0.081 0.000 2.163 110 I HA -0.329 3.896 4.170 0.093 0.000 0.243 110 I C 2.410 178.622 176.117 0.158 0.000 1.085 110 I CA 1.487 62.846 61.300 0.098 0.000 1.347 110 I CB -0.226 37.823 38.000 0.082 0.000 1.044 110 I HN 0.212 nan 8.210 nan 0.000 0.408 111 L N 0.269 121.602 121.223 0.183 0.000 2.046 111 L HA -0.150 4.245 4.340 0.093 0.000 0.208 111 L C 2.707 179.814 176.870 0.395 0.000 1.077 111 L CA 1.542 56.576 54.840 0.323 0.000 0.747 111 L CB -1.257 40.907 42.059 0.175 0.000 0.896 111 L HN 0.338 nan 8.230 nan 0.000 0.432 112 G N 0.400 109.354 108.800 0.258 0.000 2.446 112 G HA2 -0.313 3.702 3.960 0.093 0.000 0.217 112 G HA3 -0.313 3.702 3.960 0.093 0.000 0.217 112 G C 1.566 176.582 174.900 0.195 0.000 1.168 112 G CA 0.982 46.230 45.100 0.246 0.000 0.771 112 G HN 0.231 nan 8.290 nan 0.000 0.551 113 L N 0.849 122.151 121.223 0.131 0.000 2.017 113 L HA -0.024 4.372 4.340 0.093 0.000 0.208 113 L C 2.946 179.834 176.870 0.029 0.000 1.073 113 L CA 1.579 56.461 54.840 0.071 0.000 0.745 113 L CB -0.687 41.410 42.059 0.062 0.000 0.894 113 L HN 0.093 nan 8.230 nan 0.000 0.432 114 V N -0.769 119.176 119.914 0.052 0.000 2.343 114 V HA -0.327 3.848 4.120 0.093 0.000 0.247 114 V C 2.238 178.099 176.094 -0.389 0.000 1.051 114 V CA 2.126 64.372 62.300 -0.090 0.000 1.036 114 V CB -1.107 30.721 31.823 0.007 0.000 0.654 114 V HN 0.747 nan 8.190 nan 0.000 0.451 115 W N 1.114 122.130 121.300 -0.473 0.000 2.338 115 W HA -0.267 4.449 4.660 0.092 0.000 0.304 115 W C 2.303 178.589 176.519 -0.387 0.000 1.212 115 W CA 2.185 59.200 57.345 -0.551 0.000 1.264 115 W CB -0.416 28.946 29.460 -0.163 0.000 1.142 115 W HN 0.287 nan 8.180 nan 0.000 0.512 116 T N 2.220 116.562 114.554 -0.354 0.000 2.699 116 T HA -0.234 4.171 4.350 0.093 0.000 0.268 116 T C 1.897 176.373 174.700 -0.374 0.000 1.036 116 T CA 2.067 63.944 62.100 -0.370 0.000 1.147 116 T CB -0.625 68.158 68.868 -0.142 0.000 0.862 116 T HN 0.173 nan 8.240 nan 0.000 0.446 117 L N -0.081 120.982 121.223 -0.266 0.000 2.056 117 L HA 0.008 4.404 4.340 0.093 0.000 0.207 117 L C 2.442 179.198 176.870 -0.190 0.000 1.078 117 L CA 1.094 55.909 54.840 -0.041 0.000 0.749 117 L CB -0.596 41.533 42.059 0.118 0.000 0.901 117 L HN 0.253 nan 8.230 nan 0.000 0.433 118 I N -0.419 119.690 120.570 -0.768 0.000 2.142 118 I HA -0.307 3.919 4.170 0.093 0.000 0.240 118 I C 2.501 178.159 176.117 -0.765 0.000 1.078 118 I CA 1.081 61.766 61.300 -1.026 0.000 1.343 118 I CB -0.241 36.894 38.000 -1.442 0.000 1.046 118 I HN 0.173 nan 8.210 nan 0.000 0.405 119 L N 0.376 120.918 121.223 -1.135 0.000 2.042 119 L HA -0.281 4.114 4.340 0.093 0.000 0.210 119 L C 2.590 179.171 176.870 -0.482 0.000 1.076 119 L CA 2.100 56.377 54.840 -0.938 0.000 0.749 119 L CB -0.788 40.567 42.059 -1.173 0.000 0.893 119 L HN 0.283 nan 8.230 nan 0.000 0.432 120 H N -2.194 116.583 119.070 -0.490 0.000 2.261 120 H HA -0.170 4.443 4.556 0.095 0.000 0.301 120 H C 1.875 176.976 175.328 -0.378 0.000 1.067 120 H CA 2.403 58.187 56.048 -0.440 0.000 1.297 120 H CB -0.282 29.160 29.762 -0.533 0.000 1.377 120 H HN 0.376 nan 8.280 nan 0.000 0.492 121 Y N -0.676 119.563 120.300 -0.102 0.000 2.420 121 Y HA 0.053 4.658 4.550 0.091 0.000 0.292 121 Y C 2.621 178.496 175.900 -0.041 0.000 1.119 121 Y CA 1.105 59.161 58.100 -0.073 0.000 1.229 121 Y CB 0.293 38.793 38.460 0.067 0.000 1.026 121 Y HN 0.200 nan 8.280 nan 0.000 0.554 122 S N -1.036 114.741 115.700 0.129 0.000 2.497 122 S HA 0.187 4.713 4.470 0.093 0.000 0.218 122 S C 1.566 176.239 174.600 0.121 0.000 1.023 122 S CA 0.458 58.764 58.200 0.176 0.000 0.913 122 S CB 0.355 63.720 63.200 0.276 0.000 0.800 122 S HN 0.308 nan 8.310 nan 0.000 0.505 123 I N -0.221 120.314 120.570 -0.059 0.000 3.570 123 I HA 0.095 4.321 4.170 0.093 0.000 0.270 123 I C 1.884 177.810 176.117 -0.320 0.000 1.162 123 I CA 0.355 61.621 61.300 -0.056 0.000 1.413 123 I CB -0.364 37.585 38.000 -0.085 0.000 1.437 123 I HN 0.087 nan 8.210 nan 0.000 0.457 124 S N 1.207 116.694 115.700 -0.354 0.000 2.345 124 S HA -0.001 4.525 4.470 0.093 0.000 0.219 124 S C 2.002 176.318 174.600 -0.474 0.000 1.031 124 S CA 1.278 59.236 58.200 -0.404 0.000 0.984 124 S CB -0.077 62.897 63.200 -0.377 0.000 0.874 124 S HN 0.245 nan 8.310 nan 0.000 0.451 125 M N 0.913 120.205 119.600 -0.513 0.000 2.236 125 M HA 0.139 4.674 4.480 0.093 0.000 0.266 125 M C -1.704 174.394 176.300 -0.338 0.000 1.070 125 M CA 0.367 55.398 55.300 -0.448 0.000 1.137 125 M CB -2.425 29.858 32.600 -0.528 0.000 1.378 125 M HN 0.080 nan 8.290 nan 0.000 0.426 126 P HA 0.083 nan 4.420 nan 0.000 0.270 126 P C -0.516 176.587 177.300 -0.329 0.000 1.223 126 P CA -0.112 62.864 63.100 -0.206 0.000 0.785 126 P CB 0.659 32.367 31.700 0.013 0.000 0.923 127 V N 2.946 122.801 119.914 -0.099 0.000 2.406 127 V HA 0.197 4.373 4.120 0.093 0.000 0.272 127 V C -0.383 175.823 176.094 0.187 0.000 1.043 127 V CA -0.157 62.121 62.300 -0.037 0.000 0.915 127 V CB -0.150 31.681 31.823 0.014 0.000 0.988 127 V HN 0.495 nan 8.190 nan 0.000 0.466 128 W N 2.669 123.959 121.300 -0.016 0.000 2.627 128 W HA 0.590 5.305 4.660 0.092 0.000 0.339 128 W C 0.309 176.886 176.519 0.098 0.000 1.058 128 W CA -1.579 55.764 57.345 -0.003 0.000 1.223 128 W CB 0.949 30.364 29.460 -0.074 0.000 1.389 128 W HN 0.544 nan 8.180 nan 0.000 0.541 129 E N 1.240 121.665 120.200 0.374 0.000 2.369 129 E HA 0.109 4.514 4.350 0.093 0.000 0.255 129 E C -0.516 176.342 176.600 0.431 0.000 1.172 129 E CA -0.083 56.506 56.400 0.314 0.000 0.932 129 E CB 0.408 30.253 29.700 0.241 0.000 1.040 129 E HN 0.284 nan 8.360 nan 0.000 0.454 130 D N 1.600 122.162 120.400 0.270 0.000 2.872 130 D HA -0.154 4.542 4.640 0.093 0.000 0.248 130 D C -1.029 175.423 176.300 0.252 0.000 1.104 130 D CA 0.940 55.052 54.000 0.186 0.000 0.784 130 D CB -0.924 39.905 40.800 0.049 0.000 1.036 130 D HN 0.456 nan 8.370 nan 0.000 0.426 131 E N -0.124 120.199 120.200 0.206 0.000 2.334 131 E HA 0.571 4.976 4.350 0.093 0.000 0.280 131 E C 0.207 176.876 176.600 0.114 0.000 0.899 131 E CA -0.624 55.894 56.400 0.196 0.000 0.813 131 E CB 1.971 31.819 29.700 0.246 0.000 1.318 131 E HN 0.292 nan 8.360 nan 0.000 0.399 138 K N 3.212 123.617 120.400 0.007 0.000 2.296 138 K HA 0.269 4.645 4.320 0.093 0.000 0.257 138 K C -1.172 175.433 176.600 0.008 0.000 1.088 138 K CA -0.085 56.201 56.287 -0.000 0.000 0.980 138 K CB 0.376 32.876 32.500 -0.000 0.000 1.430 138 K HN 0.423 nan 8.250 nan 0.000 0.441 139 Q N 0.817 120.620 119.800 0.006 0.000 2.511 139 Q HA 0.406 4.801 4.340 0.093 0.000 0.289 139 Q C -0.809 175.201 176.000 0.016 0.000 1.021 139 Q CA -1.127 54.690 55.803 0.023 0.000 0.785 139 Q CB 0.707 29.471 28.738 0.043 0.000 1.472 139 Q HN 0.394 nan 8.270 nan 0.000 0.411 140 T N -2.082 112.496 114.554 0.040 0.000 2.856 140 T HA 0.207 4.612 4.350 0.093 0.000 0.306 140 T C -1.820 172.905 174.700 0.042 0.000 1.062 140 T CA -0.941 61.184 62.100 0.041 0.000 1.083 140 T CB 0.362 69.277 68.868 0.077 0.000 0.984 140 T HN 0.420 nan 8.240 nan 0.000 0.542 141 P HA -0.091 nan 4.420 nan 0.000 0.216 141 P C 1.520 178.886 177.300 0.111 0.000 1.153 141 P CA 1.177 64.275 63.100 -0.003 0.000 0.858 141 P CB 0.062 31.721 31.700 -0.069 0.000 0.789 142 K N -0.094 120.406 120.400 0.167 0.000 2.057 142 K HA -0.194 4.181 4.320 0.093 0.000 0.207 142 K C 2.215 179.018 176.600 0.338 0.000 1.049 142 K CA 1.438 57.898 56.287 0.288 0.000 0.931 142 K CB -0.268 32.422 32.500 0.316 0.000 0.714 142 K HN 0.095 nan 8.250 nan 0.000 0.440 143 Q N -0.041 119.899 119.800 0.232 0.000 2.084 143 Q HA -0.198 4.197 4.340 0.093 0.000 0.202 143 Q C 2.237 178.375 176.000 0.230 0.000 0.978 143 Q CA 1.652 57.577 55.803 0.203 0.000 0.844 143 Q CB -0.111 28.707 28.738 0.135 0.000 0.898 143 Q HN 0.266 nan 8.270 nan 0.000 0.426 144 R N 0.360 120.985 120.500 0.208 0.000 2.081 144 R HA -0.185 4.211 4.340 0.093 0.000 0.235 144 R C 2.182 178.769 176.300 0.478 0.000 1.131 144 R CA 1.137 57.384 56.100 0.246 0.000 0.960 144 R CB -0.235 30.106 30.300 0.068 0.000 0.856 144 R HN 0.206 nan 8.270 nan 0.000 0.436 145 L N 0.897 122.423 121.223 0.505 0.000 2.027 145 L HA -0.083 4.313 4.340 0.093 0.000 0.206 145 L C 2.011 179.236 176.870 0.591 0.000 1.074 145 L CA 1.590 56.792 54.840 0.602 0.000 0.745 145 L CB -0.548 41.791 42.059 0.466 0.000 0.898 145 L HN 0.263 nan 8.230 nan 0.000 0.433 146 L N -0.586 120.973 121.223 0.560 0.000 2.013 146 L HA -0.210 4.185 4.340 0.093 0.000 0.212 146 L C 2.479 179.503 176.870 0.256 0.000 1.073 146 L CA 1.556 56.595 54.840 0.331 0.000 0.753 146 L CB -1.342 40.829 42.059 0.187 0.000 0.890 146 L HN 0.494 nan 8.230 nan 0.000 0.432 147 G N -1.129 107.835 108.800 0.273 0.000 2.421 147 G HA2 -0.336 3.680 3.960 0.093 0.000 0.216 147 G HA3 -0.336 3.680 3.960 0.093 0.000 0.216 147 G C 1.257 176.293 174.900 0.226 0.000 1.171 147 G CA 0.678 45.905 45.100 0.211 0.000 0.775 147 G HN 0.517 nan 8.290 nan 0.000 0.543 148 W N 1.174 122.578 121.300 0.173 0.000 2.355 148 W HA -0.033 4.683 4.660 0.095 0.000 0.309 148 W C 2.412 178.951 176.519 0.033 0.000 1.206 148 W CA 1.476 58.892 57.345 0.117 0.000 1.284 148 W CB -0.132 29.404 29.460 0.125 0.000 1.145 148 W HN 0.182 nan 8.180 nan 0.000 0.502 149 I N 0.236 121.025 120.570 0.365 0.000 2.226 149 I HA -0.325 3.900 4.170 0.093 0.000 0.245 149 I C 2.485 178.570 176.117 -0.054 0.000 1.100 149 I CA 1.701 63.109 61.300 0.180 0.000 1.374 149 I CB -0.826 37.387 38.000 0.355 0.000 1.057 149 I HN 0.052 nan 8.210 nan 0.000 0.413 150 Q N 1.478 121.267 119.800 -0.018 0.000 2.096 150 Q HA -0.260 4.135 4.340 0.093 0.000 0.204 150 Q C 1.897 177.792 176.000 -0.175 0.000 0.982 150 Q CA 1.985 57.734 55.803 -0.090 0.000 0.850 150 Q CB -0.521 28.190 28.738 -0.046 0.000 0.901 150 Q HN 0.461 nan 8.270 nan 0.000 0.422 151 N N -0.796 117.784 118.700 -0.201 0.000 2.166 151 N HA -0.182 4.614 4.740 0.093 0.000 0.186 151 N C 1.359 176.661 175.510 -0.346 0.000 1.019 151 N CA 1.000 53.894 53.050 -0.260 0.000 0.856 151 N CB 0.081 38.411 38.487 -0.261 0.000 0.993 151 N HN 0.107 nan 8.380 nan 0.000 0.426 152 K N 0.853 120.982 120.400 -0.451 0.000 2.103 152 K HA -0.038 4.338 4.320 0.093 0.000 0.204 152 K C 1.101 177.516 176.600 -0.309 0.000 1.052 152 K CA 0.709 56.735 56.287 -0.435 0.000 0.945 152 K CB 0.037 32.196 32.500 -0.569 0.000 0.722 152 K HN 0.492 nan 8.250 nan 0.000 0.443 153 I N -1.278 119.117 120.570 -0.292 0.000 2.833 153 I HA 0.252 4.477 4.170 0.093 0.000 0.286 153 I C -2.207 173.731 176.117 -0.298 0.000 1.287 153 I CA -1.843 59.288 61.300 -0.282 0.000 1.046 153 I CB 1.598 39.417 38.000 -0.300 0.000 1.612 153 I HN -0.256 nan 8.210 nan 0.000 0.585 154 P HA -0.077 nan 4.420 nan 0.000 0.233 154 P C 0.501 177.550 177.300 -0.419 0.000 1.167 154 P CA 1.088 63.905 63.100 -0.471 0.000 0.770 154 P CB -0.079 31.254 31.700 -0.612 0.000 0.837 155 Y N -0.588 119.703 120.300 -0.016 0.000 2.457 155 Y HA 0.314 4.920 4.550 0.093 0.000 0.263 155 Y C 1.203 177.109 175.900 0.011 0.000 1.164 155 Y CA -0.270 57.841 58.100 0.018 0.000 1.274 155 Y CB -0.221 38.285 38.460 0.076 0.000 1.097 155 Y HN -0.163 nan 8.280 nan 0.000 0.523 156 L N 2.921 124.165 121.223 0.034 0.000 2.362 156 L HA 0.461 4.857 4.340 0.093 0.000 0.275 156 L C -2.581 174.230 176.870 -0.098 0.000 0.998 156 L CA -2.228 52.590 54.840 -0.036 0.000 0.820 156 L CB 2.403 44.388 42.059 -0.124 0.000 1.270 156 L HN -0.222 nan 8.230 nan 0.000 0.415 157 P HA 0.178 nan 4.420 nan 0.000 0.280 157 P C -0.889 176.320 177.300 -0.153 0.000 1.300 157 P CA -0.144 62.898 63.100 -0.097 0.000 0.785 157 P CB 0.622 32.282 31.700 -0.068 0.000 0.874 158 I N 4.972 125.449 120.570 -0.154 0.000 2.337 158 I HA 0.151 4.377 4.170 0.093 0.000 0.285 158 I C 1.370 177.403 176.117 -0.139 0.000 1.041 158 I CA -0.096 61.090 61.300 -0.190 0.000 1.199 158 I CB 0.587 38.493 38.000 -0.158 0.000 1.370 158 I HN 0.351 nan 8.210 nan 0.000 0.470 159 T N 1.410 115.876 114.554 -0.145 0.000 3.043 159 T HA 0.234 4.640 4.350 0.093 0.000 0.272 159 T C 0.280 174.911 174.700 -0.114 0.000 0.990 159 T CA -0.273 61.767 62.100 -0.100 0.000 0.897 159 T CB 0.029 68.863 68.868 -0.057 0.000 1.111 159 T HN 0.530 nan 8.240 nan 0.000 0.529 160 N N -0.318 118.280 118.700 -0.170 0.000 2.934 160 N HA 0.519 5.315 4.740 0.093 0.000 0.253 160 N C -1.304 174.135 175.510 -0.117 0.000 1.466 160 N CA -1.219 51.768 53.050 -0.106 0.000 0.858 160 N CB 0.241 38.748 38.487 0.033 0.000 1.459 160 N HN -0.056 nan 8.380 nan 0.000 0.532 161 F N -0.377 119.768 119.950 0.324 0.000 2.855 161 F HA 0.404 4.988 4.527 0.094 0.000 0.317 161 F C 0.393 176.366 175.800 0.289 0.000 1.169 161 F CA -0.449 57.748 58.000 0.328 0.000 1.299 161 F CB -0.426 38.666 39.000 0.153 0.000 0.962 161 F HN 0.616 nan 8.300 nan 0.000 0.506 162 N N -1.495 117.470 118.700 0.441 0.000 3.379 162 N HA -0.007 4.788 4.740 0.093 0.000 0.197 162 N C 1.459 177.137 175.510 0.281 0.000 1.350 162 N CA -0.080 53.158 53.050 0.314 0.000 1.140 162 N CB -0.349 38.245 38.487 0.178 0.000 1.164 162 N HN -0.106 nan 8.380 nan 0.000 0.627 163 Q N 0.792 120.682 119.800 0.150 0.000 2.135 163 Q HA 0.024 4.420 4.340 0.093 0.000 0.204 163 Q C 0.961 176.962 176.000 0.002 0.000 0.981 163 Q CA 1.404 57.248 55.803 0.070 0.000 0.856 163 Q CB -0.600 28.154 28.738 0.027 0.000 0.902 163 Q HN 0.525 nan 8.270 nan 0.000 0.425 164 N N -1.107 117.541 118.700 -0.088 0.000 2.348 164 N HA -0.181 4.614 4.740 0.093 0.000 0.185 164 N C 0.698 175.852 175.510 -0.594 0.000 1.019 164 N CA 1.036 53.847 53.050 -0.399 0.000 0.880 164 N CB -0.074 38.023 38.487 -0.649 0.000 0.965 164 N HN 0.330 nan 8.380 nan 0.000 0.437 165 W N 0.443 121.765 121.300 0.038 0.000 3.177 165 W HA 0.241 4.957 4.660 0.094 0.000 0.309 165 W C 2.067 178.628 176.519 0.070 0.000 1.224 165 W CA -0.579 56.804 57.345 0.064 0.000 1.718 165 W CB 0.096 29.616 29.460 0.099 0.000 1.078 165 W HN 0.036 nan 8.180 nan 0.000 0.618 166 Q N 1.316 121.222 119.800 0.177 0.000 2.124 166 Q HA -0.220 4.175 4.340 0.093 0.000 0.202 166 Q C 1.581 177.645 176.000 0.107 0.000 0.977 166 Q CA 2.005 57.886 55.803 0.131 0.000 0.850 166 Q CB -0.055 28.727 28.738 0.074 0.000 0.901 166 Q HN 0.273 nan 8.270 nan 0.000 0.429 167 D N -2.285 118.172 120.400 0.094 0.000 2.340 167 D HA 0.056 4.751 4.640 0.093 0.000 0.220 167 D C 1.100 177.501 176.300 0.168 0.000 1.039 167 D CA 0.872 54.935 54.000 0.106 0.000 0.866 167 D CB 0.087 40.940 40.800 0.087 0.000 0.913 167 D HN 0.379 nan 8.370 nan 0.000 0.523 168 G N 0.671 109.594 108.800 0.205 0.000 2.205 168 G HA2 -0.413 3.603 3.960 0.093 0.000 0.261 168 G HA3 -0.413 3.603 3.960 0.093 0.000 0.261 168 G C 1.194 176.334 174.900 0.399 0.000 0.980 168 G CA 0.598 45.870 45.100 0.287 0.000 0.632 168 G HN 0.469 nan 8.290 nan 0.000 0.533 169 K N 0.376 120.969 120.400 0.323 0.000 2.116 169 K HA 0.407 4.783 4.320 0.093 0.000 0.203 169 K C 2.963 179.586 176.600 0.039 0.000 1.052 169 K CA 1.022 57.508 56.287 0.330 0.000 0.952 169 K CB -0.166 32.539 32.500 0.342 0.000 0.729 169 K HN 0.464 nan 8.250 nan 0.000 0.446 170 A N 1.759 124.528 122.820 -0.084 0.000 1.933 170 A HA -0.134 4.242 4.320 0.093 0.000 0.218 170 A C 2.127 179.679 177.584 -0.053 0.000 1.175 170 A CA 1.211 53.052 52.037 -0.326 0.000 0.628 170 A CB -0.684 17.843 19.000 -0.789 0.000 0.814 170 A HN 0.138 nan 8.150 nan 0.000 0.444 171 L N -0.661 120.733 121.223 0.283 0.000 2.012 171 L HA -0.181 4.215 4.340 0.093 0.000 0.210 171 L C 2.875 179.848 176.870 0.172 0.000 1.073 171 L CA 1.300 56.348 54.840 0.346 0.000 0.748 171 L CB -0.992 41.321 42.059 0.423 0.000 0.891 171 L HN 0.481 nan 8.230 nan 0.000 0.431 172 G N -0.463 108.423 108.800 0.143 0.000 2.446 172 G HA2 -0.285 3.730 3.960 0.093 0.000 0.217 172 G HA3 -0.285 3.730 3.960 0.093 0.000 0.217 172 G C 1.768 176.372 174.900 -0.493 0.000 1.168 172 G CA 0.926 45.956 45.100 -0.117 0.000 0.771 172 G HN 0.485 nan 8.290 nan 0.000 0.551 173 A N 0.303 122.510 122.820 -1.022 0.000 1.908 173 A HA 0.027 4.403 4.320 0.093 0.000 0.218 173 A C 2.382 179.563 177.584 -0.672 0.000 1.181 173 A CA 1.827 52.871 52.037 -1.655 0.000 0.627 173 A CB -0.468 17.305 19.000 -2.046 0.000 0.818 173 A HN 0.477 nan 8.150 nan 0.000 0.445 174 L N -0.119 120.880 121.223 -0.372 0.000 2.027 174 L HA -0.085 4.311 4.340 0.093 0.000 0.206 174 L C 2.404 179.252 176.870 -0.037 0.000 1.074 174 L CA 1.962 56.692 54.840 -0.183 0.000 0.745 174 L CB -0.621 41.345 42.059 -0.155 0.000 0.898 174 L HN 0.147 nan 8.230 nan 0.000 0.433 175 V N -0.050 119.903 119.914 0.065 0.000 2.287 175 V HA -0.329 3.846 4.120 0.093 0.000 0.248 175 V C 2.335 178.517 176.094 0.147 0.000 1.053 175 V CA 2.143 64.583 62.300 0.233 0.000 1.027 175 V CB -0.815 31.198 31.823 0.317 0.000 0.646 175 V HN 0.535 nan 8.190 nan 0.000 0.447 176 D N 0.114 120.546 120.400 0.054 0.000 2.144 176 D HA -0.158 4.538 4.640 0.093 0.000 0.199 176 D C 2.329 178.661 176.300 0.053 0.000 0.984 176 D CA 1.460 55.504 54.000 0.074 0.000 0.834 176 D CB -0.094 40.772 40.800 0.111 0.000 0.955 176 D HN 0.547 nan 8.370 nan 0.000 0.465 177 S N -1.040 114.653 115.700 -0.012 0.000 2.382 177 S HA -0.193 4.332 4.470 0.093 0.000 0.228 177 S C 2.305 176.918 174.600 0.021 0.000 1.027 177 S CA 1.113 59.303 58.200 -0.017 0.000 0.991 177 S CB -0.894 62.245 63.200 -0.102 0.000 0.823 177 S HN 0.416 nan 8.310 nan 0.000 0.469 178 C N 1.620 120.966 119.300 0.076 0.000 2.440 178 C HA 0.531 5.047 4.460 0.093 0.000 0.278 178 C C 1.668 176.723 174.990 0.109 0.000 1.295 178 C CA 0.317 59.413 59.018 0.130 0.000 1.738 178 C CB -1.333 26.552 27.740 0.242 0.000 1.987 178 C HN 0.793 nan 8.230 nan 0.000 0.492 179 A N 0.064 122.947 122.820 0.106 0.000 2.876 179 A HA 0.541 4.917 4.320 0.093 0.000 0.309 179 A C -2.948 174.680 177.584 0.073 0.000 1.168 179 A CA -0.740 51.347 52.037 0.083 0.000 0.762 179 A CB 0.142 19.197 19.000 0.092 0.000 1.262 179 A HN 0.165 nan 8.150 nan 0.000 0.435 180 P HA 0.242 nan 4.420 nan 0.000 0.260 180 P C 1.250 178.579 177.300 0.049 0.000 1.172 180 P CA 2.465 65.603 63.100 0.064 0.000 0.760 180 P CB 0.670 32.402 31.700 0.052 0.000 0.773 181 G N 2.252 111.091 108.800 0.065 0.000 2.253 181 G HA2 -0.235 3.781 3.960 0.093 0.000 0.209 181 G HA3 -0.235 3.781 3.960 0.093 0.000 0.209 181 G C 0.852 175.795 174.900 0.072 0.000 0.997 181 G CA -0.004 45.126 45.100 0.050 0.000 0.640 181 G HN 0.455 nan 8.290 nan 0.000 0.496 182 L N -0.250 121.035 121.223 0.103 0.000 2.072 182 L HA 0.121 4.517 4.340 0.093 0.000 0.205 182 L C 1.255 178.264 176.870 0.233 0.000 1.079 182 L CA 1.577 56.515 54.840 0.164 0.000 0.752 182 L CB -0.035 42.150 42.059 0.210 0.000 0.906 182 L HN 0.428 nan 8.230 nan 0.000 0.436 183 C N -0.371 119.062 119.300 0.223 0.000 3.359 183 C HA 0.235 4.750 4.460 0.093 0.000 0.194 183 C C -1.052 174.051 174.990 0.189 0.000 1.659 183 C CA -0.835 58.342 59.018 0.265 0.000 1.338 183 C CB 0.206 28.087 27.740 0.234 0.000 2.109 183 C HN 0.223 nan 8.230 nan 0.000 0.518 184 P HA -0.094 nan 4.420 nan 0.000 0.219 184 P C 0.705 177.994 177.300 -0.018 0.000 1.150 184 P CA 1.695 64.854 63.100 0.099 0.000 0.814 184 P CB 0.143 31.886 31.700 0.072 0.000 0.787 185 D N -0.665 119.720 120.400 -0.026 0.000 2.395 185 D HA -0.070 4.625 4.640 0.093 0.000 0.226 185 D C 1.774 177.793 176.300 -0.469 0.000 1.146 185 D CA -0.597 53.316 54.000 -0.144 0.000 0.830 185 D CB -1.286 39.557 40.800 0.072 0.000 0.958 185 D HN 0.375 nan 8.370 nan 0.000 0.501 186 W N 1.173 122.010 121.300 -0.772 0.000 2.342 186 W HA -0.121 4.595 4.660 0.093 0.000 0.297 186 W C 1.166 177.256 176.519 -0.715 0.000 1.213 186 W CA 0.811 57.287 57.345 -1.448 0.000 1.251 186 W CB -0.799 28.006 29.460 -1.091 0.000 1.136 186 W HN 0.098 nan 8.180 nan 0.000 0.526 187 E N 1.226 120.615 120.200 -1.351 0.000 2.268 187 E HA -0.173 4.232 4.350 0.093 0.000 0.195 187 E C 2.259 178.596 176.600 -0.437 0.000 0.995 187 E CA 1.821 57.536 56.400 -1.142 0.000 0.836 187 E CB -0.062 28.812 29.700 -1.377 0.000 0.763 187 E HN 0.303 nan 8.360 nan 0.000 0.491 188 S N -0.823 114.691 115.700 -0.310 0.000 2.556 188 S HA 0.027 4.553 4.470 0.093 0.000 0.216 188 S C 0.165 174.854 174.600 0.148 0.000 0.970 188 S CA -0.705 57.452 58.200 -0.073 0.000 0.912 188 S CB -0.126 63.040 63.200 -0.057 0.000 0.790 188 S HN 0.142 nan 8.310 nan 0.000 0.504 189 W N 3.275 124.582 121.300 0.012 0.000 2.193 189 W HA 0.337 5.053 4.660 0.092 0.000 0.338 189 W C 0.441 176.986 176.519 0.042 0.000 1.310 189 W CA -1.249 56.130 57.345 0.056 0.000 1.243 189 W CB -0.214 29.318 29.460 0.121 0.000 1.165 189 W HN 0.168 nan 8.180 nan 0.000 0.566 190 D N 4.783 125.323 120.400 0.233 0.000 2.358 190 D HA 0.063 4.758 4.640 0.093 0.000 0.258 190 D C -1.049 175.331 176.300 0.134 0.000 1.223 190 D CA -1.852 52.227 54.000 0.130 0.000 0.886 190 D CB 1.153 41.993 40.800 0.066 0.000 1.120 190 D HN 0.015 nan 8.370 nan 0.000 0.482 191 P HA -0.132 nan 4.420 nan 0.000 0.225 191 P C 0.637 177.978 177.300 0.068 0.000 1.148 191 P CA 0.728 63.894 63.100 0.109 0.000 0.779 191 P CB 0.416 32.166 31.700 0.084 0.000 0.780 192 Q N -0.349 119.480 119.800 0.048 0.000 2.415 192 Q HA 0.052 4.448 4.340 0.093 0.000 0.206 192 Q C 0.422 176.431 176.000 0.016 0.000 0.946 192 Q CA 0.702 56.520 55.803 0.025 0.000 0.951 192 Q CB 0.123 28.871 28.738 0.016 0.000 1.026 192 Q HN 0.262 nan 8.270 nan 0.000 0.510 193 K N 0.982 121.394 120.400 0.021 0.000 2.961 193 K HA 0.218 4.594 4.320 0.093 0.000 0.187 193 K C -1.943 174.657 176.600 -0.000 0.000 1.110 193 K CA -1.620 54.664 56.287 -0.005 0.000 0.968 193 K CB 1.319 33.801 32.500 -0.031 0.000 1.287 193 K HN -0.064 nan 8.250 nan 0.000 0.578 194 P HA -0.130 nan 4.420 nan 0.000 0.216 194 P C 1.419 178.737 177.300 0.029 0.000 1.153 194 P CA 0.851 63.979 63.100 0.047 0.000 0.848 194 P CB 0.294 32.023 31.700 0.047 0.000 0.787 195 V N 1.086 121.004 119.914 0.006 0.000 2.427 195 V HA -0.185 3.990 4.120 0.093 0.000 0.248 195 V C 2.239 178.314 176.094 -0.031 0.000 1.051 195 V CA 2.199 64.498 62.300 -0.000 0.000 1.048 195 V CB -1.416 30.405 31.823 -0.003 0.000 0.666 195 V HN 0.043 nan 8.190 nan 0.000 0.456 196 D N 0.435 120.795 120.400 -0.066 0.000 2.117 196 D HA -0.125 4.571 4.640 0.093 0.000 0.198 196 D C 2.079 178.240 176.300 -0.232 0.000 0.982 196 D CA 1.154 55.076 54.000 -0.129 0.000 0.828 196 D CB -0.415 40.298 40.800 -0.145 0.000 0.967 196 D HN 0.376 nan 8.370 nan 0.000 0.464 197 N N 1.018 119.574 118.700 -0.240 0.000 2.043 197 N HA -0.123 4.672 4.740 0.093 0.000 0.193 197 N C 1.791 177.254 175.510 -0.079 0.000 1.037 197 N CA 1.500 54.340 53.050 -0.350 0.000 0.851 197 N CB -0.575 37.933 38.487 0.036 0.000 1.027 197 N HN 0.137 nan 8.380 nan 0.000 0.422 198 A N 1.240 124.092 122.820 0.053 0.000 1.877 198 A HA -0.153 4.223 4.320 0.093 0.000 0.216 198 A C 2.275 179.906 177.584 0.078 0.000 1.186 198 A CA 1.599 53.707 52.037 0.118 0.000 0.620 198 A CB -0.608 18.448 19.000 0.093 0.000 0.822 198 A HN 0.282 nan 8.150 nan 0.000 0.443 199 R N -0.463 120.046 120.500 0.014 0.000 2.091 199 R HA -0.218 4.177 4.340 0.093 0.000 0.238 199 R C 2.166 178.483 176.300 0.029 0.000 1.136 199 R CA 1.971 58.078 56.100 0.010 0.000 0.959 199 R CB -0.224 30.065 30.300 -0.017 0.000 0.856 199 R HN 0.565 nan 8.270 nan 0.000 0.437 200 E N 0.323 120.512 120.200 -0.018 0.000 2.031 200 E HA -0.134 4.272 4.350 0.093 0.000 0.193 200 E C 1.707 178.431 176.600 0.206 0.000 0.994 200 E CA 1.838 58.258 56.400 0.032 0.000 0.800 200 E CB -0.305 29.308 29.700 -0.145 0.000 0.752 200 E HN 0.411 nan 8.360 nan 0.000 0.447 201 A N 0.164 123.168 122.820 0.306 0.000 1.865 201 A HA -0.155 4.221 4.320 0.093 0.000 0.217 201 A C 2.557 180.348 177.584 0.344 0.000 1.191 201 A CA 1.885 54.175 52.037 0.422 0.000 0.623 201 A CB -0.935 18.359 19.000 0.489 0.000 0.826 201 A HN 0.211 nan 8.150 nan 0.000 0.444 202 V N -0.340 119.738 119.914 0.274 0.000 2.358 202 V HA -0.256 3.919 4.120 0.093 0.000 0.246 202 V C 2.734 178.939 176.094 0.185 0.000 1.047 202 V CA 2.332 64.787 62.300 0.260 0.000 1.035 202 V CB -0.722 31.165 31.823 0.106 0.000 0.658 202 V HN 0.674 nan 8.190 nan 0.000 0.452 203 Q N -0.332 119.545 119.800 0.127 0.000 2.079 203 Q HA -0.180 4.215 4.340 0.093 0.000 0.200 203 Q C 2.319 178.362 176.000 0.072 0.000 0.974 203 Q CA 1.627 57.472 55.803 0.069 0.000 0.840 203 Q CB -0.298 28.469 28.738 0.048 0.000 0.898 203 Q HN 0.551 nan 8.270 nan 0.000 0.430 204 Q N -0.492 119.413 119.800 0.175 0.000 2.096 204 Q HA -0.141 4.255 4.340 0.093 0.000 0.204 204 Q C 2.001 178.137 176.000 0.225 0.000 0.982 204 Q CA 1.626 57.590 55.803 0.267 0.000 0.850 204 Q CB -0.543 28.412 28.738 0.363 0.000 0.901 204 Q HN 0.495 nan 8.270 nan 0.000 0.422 205 A N 1.217 124.168 122.820 0.219 0.000 1.902 205 A HA -0.214 4.162 4.320 0.093 0.000 0.217 205 A C 1.930 179.514 177.584 0.001 0.000 1.181 205 A CA 1.865 53.983 52.037 0.136 0.000 0.623 205 A CB -0.531 18.592 19.000 0.204 0.000 0.818 205 A HN 0.315 nan 8.150 nan 0.000 0.443 206 D N -0.082 120.320 120.400 0.004 0.000 2.097 206 D HA -0.130 4.566 4.640 0.093 0.000 0.197 206 D C 1.232 177.419 176.300 -0.187 0.000 0.984 206 D CA 1.480 55.438 54.000 -0.070 0.000 0.826 206 D CB -0.240 40.538 40.800 -0.037 0.000 0.973 206 D HN 0.340 nan 8.370 nan 0.000 0.460 207 D N -1.328 118.882 120.400 -0.317 0.000 2.178 207 D HA -0.082 4.613 4.640 0.093 0.000 0.202 207 D C 1.394 177.128 176.300 -0.942 0.000 0.974 207 D CA 0.830 54.368 54.000 -0.771 0.000 0.841 207 D CB -0.228 39.904 40.800 -1.114 0.000 0.953 207 D HN 0.499 nan 8.370 nan 0.000 0.478 208 W N -0.713 120.602 121.300 0.024 0.000 2.661 208 W HA 0.335 5.051 4.660 0.093 0.000 0.288 208 W C 1.403 177.924 176.519 0.002 0.000 1.014 208 W CA -0.270 57.088 57.345 0.021 0.000 1.396 208 W CB 0.467 29.953 29.460 0.044 0.000 0.963 208 W HN -0.211 nan 8.180 nan 0.000 0.584 209 L N 0.490 121.793 121.223 0.133 0.000 2.693 209 L HA 0.415 4.810 4.340 0.093 0.000 0.235 209 L C 1.622 178.447 176.870 -0.076 0.000 1.127 209 L CA 0.519 55.377 54.840 0.029 0.000 0.914 209 L CB -0.209 41.836 42.059 -0.024 0.000 1.193 209 L HN 0.164 nan 8.230 nan 0.000 0.502 210 G N 1.194 109.947 108.800 -0.078 0.000 2.225 210 G HA2 -0.254 3.762 3.960 0.093 0.000 0.267 210 G HA3 -0.254 3.762 3.960 0.093 0.000 0.267 210 G C 0.118 174.911 174.900 -0.178 0.000 1.024 210 G CA 0.229 45.260 45.100 -0.115 0.000 0.784 210 G HN 0.156 nan 8.290 nan 0.000 0.507 211 V N 1.686 121.461 119.914 -0.230 0.000 2.334 211 V HA 0.344 4.519 4.120 0.093 0.000 0.267 211 V C -1.456 174.568 176.094 -0.117 0.000 1.040 211 V CA -1.601 60.514 62.300 -0.310 0.000 0.866 211 V CB 1.352 32.778 31.823 -0.663 0.000 1.019 211 V HN 0.127 nan 8.190 nan 0.000 0.468 212 P HA 0.121 nan 4.420 nan 0.000 0.269 212 P C -0.264 177.138 177.300 0.171 0.000 1.215 212 P CA -0.157 62.951 63.100 0.013 0.000 0.780 212 P CB 0.396 32.079 31.700 -0.029 0.000 0.898 213 Q N 1.304 121.185 119.800 0.135 0.000 3.184 213 Q HA 0.063 4.459 4.340 0.093 0.000 0.288 213 Q C 1.150 177.223 176.000 0.122 0.000 1.412 213 Q CA -0.224 55.662 55.803 0.137 0.000 0.991 213 Q CB -0.326 28.437 28.738 0.042 0.000 1.688 213 Q HN 0.353 nan 8.270 nan 0.000 0.554 214 V N -1.392 118.662 119.914 0.234 0.000 2.759 214 V HA 0.019 4.194 4.120 0.093 0.000 0.256 214 V C 0.945 177.143 176.094 0.174 0.000 1.080 214 V CA 0.983 63.418 62.300 0.227 0.000 1.101 214 V CB -0.180 31.843 31.823 0.333 0.000 0.698 214 V HN 0.485 nan 8.190 nan 0.000 0.477 215 I N 1.410 122.030 120.570 0.082 0.000 2.562 215 I HA 0.522 4.747 4.170 0.093 0.000 0.301 215 I C 0.519 176.559 176.117 -0.128 0.000 1.003 215 I CA -0.391 60.887 61.300 -0.035 0.000 1.127 215 I CB 2.197 40.152 38.000 -0.075 0.000 1.304 215 I HN 0.358 nan 8.210 nan 0.000 0.446 216 T N 2.981 117.494 114.554 -0.069 0.000 2.899 216 T HA 0.395 4.801 4.350 0.093 0.000 0.284 216 T C -2.022 172.633 174.700 -0.074 0.000 1.004 216 T CA -1.509 60.554 62.100 -0.061 0.000 1.043 216 T CB 1.347 70.206 68.868 -0.015 0.000 1.013 216 T HN 0.354 nan 8.240 nan 0.000 0.518 217 P HA -0.099 nan 4.420 nan 0.000 0.216 217 P C 1.217 178.525 177.300 0.014 0.000 1.153 217 P CA 1.164 64.251 63.100 -0.022 0.000 0.858 217 P CB 0.046 31.743 31.700 -0.004 0.000 0.789 218 E N -0.358 119.857 120.200 0.024 0.000 2.110 218 E HA -0.180 4.226 4.350 0.093 0.000 0.193 218 E C 1.964 178.625 176.600 0.101 0.000 0.988 218 E CA 1.193 57.628 56.400 0.059 0.000 0.804 218 E CB -0.605 29.131 29.700 0.060 0.000 0.745 218 E HN 0.431 nan 8.360 nan 0.000 0.458 219 E N 0.260 120.499 120.200 0.065 0.000 2.046 219 E HA -0.090 4.316 4.350 0.093 0.000 0.190 219 E C 2.144 178.796 176.600 0.087 0.000 0.982 219 E CA 0.612 57.054 56.400 0.069 0.000 0.800 219 E CB -0.106 29.602 29.700 0.013 0.000 0.756 219 E HN 0.223 nan 8.360 nan 0.000 0.449 220 I N 1.369 121.964 120.570 0.042 0.000 2.454 220 I HA -0.208 4.018 4.170 0.093 0.000 0.254 220 I C 1.810 178.003 176.117 0.127 0.000 1.156 220 I CA 0.936 62.269 61.300 0.055 0.000 1.433 220 I CB 0.161 38.150 38.000 -0.018 0.000 1.082 220 I HN 0.138 nan 8.210 nan 0.000 0.432 221 I N -2.781 117.864 120.570 0.124 0.000 3.883 221 I HA 0.130 4.355 4.170 0.093 0.000 0.326 221 I C 1.132 177.311 176.117 0.103 0.000 1.283 221 I CA 0.098 61.472 61.300 0.123 0.000 1.161 221 I CB -0.952 37.105 38.000 0.095 0.000 1.012 221 I HN 0.019 nan 8.210 nan 0.000 0.421 222 H N 4.663 123.757 119.070 0.038 0.000 2.964 222 H HA 0.132 4.744 4.556 0.093 0.000 0.328 222 H C -1.458 173.868 175.328 -0.004 0.000 1.030 222 H CA -1.185 54.872 56.048 0.015 0.000 1.445 222 H CB 1.388 31.170 29.762 0.032 0.000 1.449 222 H HN 0.059 nan 8.280 nan 0.000 0.581 223 P HA -0.122 nan 4.420 nan 0.000 0.221 223 P C 0.289 177.622 177.300 0.055 0.000 1.145 223 P CA 1.066 64.133 63.100 -0.056 0.000 0.795 223 P CB 0.471 32.058 31.700 -0.189 0.000 0.775 224 D N -0.582 119.972 120.400 0.257 0.000 2.340 224 D HA 0.053 4.749 4.640 0.093 0.000 0.217 224 D C 0.490 176.867 176.300 0.129 0.000 1.081 224 D CA -0.258 53.824 54.000 0.137 0.000 0.842 224 D CB 0.260 41.066 40.800 0.010 0.000 0.934 224 D HN 0.012 nan 8.370 nan 0.000 0.511 225 V N 2.822 122.825 119.914 0.148 0.000 2.694 225 V HA -0.039 4.137 4.120 0.093 0.000 0.306 225 V C 0.164 176.286 176.094 0.046 0.000 1.054 225 V CA 0.010 62.361 62.300 0.084 0.000 1.161 225 V CB 0.758 32.649 31.823 0.113 0.000 0.916 225 V HN 0.191 nan 8.190 nan 0.000 0.490 226 D N 4.553 124.947 120.400 -0.010 0.000 2.225 226 D HA 0.178 4.873 4.640 0.093 0.000 0.249 226 D C 0.528 176.800 176.300 -0.048 0.000 1.052 226 D CA -0.559 53.399 54.000 -0.070 0.000 0.909 226 D CB 1.596 42.296 40.800 -0.166 0.000 1.186 226 D HN 0.629 nan 8.370 nan 0.000 0.431 227 E N 0.486 120.648 120.200 -0.064 0.000 2.110 227 E HA -0.202 4.204 4.350 0.093 0.000 0.193 227 E C 1.617 178.208 176.600 -0.014 0.000 0.988 227 E CA 1.114 57.538 56.400 0.039 0.000 0.804 227 E CB -0.125 29.633 29.700 0.097 0.000 0.745 227 E HN 0.607 nan 8.360 nan 0.000 0.458 228 H N -0.303 118.591 119.070 -0.293 0.000 2.353 228 H HA -0.063 4.548 4.556 0.093 0.000 0.300 228 H C 2.522 177.808 175.328 -0.071 0.000 1.090 228 H CA 0.918 56.658 56.048 -0.513 0.000 1.327 228 H CB 0.151 29.323 29.762 -0.983 0.000 1.383 228 H HN 0.026 nan 8.280 nan 0.000 0.508 229 S N 0.277 116.032 115.700 0.092 0.000 2.365 229 S HA -0.161 4.364 4.470 0.093 0.000 0.225 229 S C 2.453 177.137 174.600 0.139 0.000 1.039 229 S CA 1.292 59.576 58.200 0.140 0.000 1.033 229 S CB -0.317 62.892 63.200 0.016 0.000 0.887 229 S HN 0.142 nan 8.310 nan 0.000 0.447 230 V N 2.001 121.958 119.914 0.073 0.000 2.358 230 V HA -0.182 3.994 4.120 0.093 0.000 0.246 230 V C 2.225 178.306 176.094 -0.022 0.000 1.047 230 V CA 1.694 64.019 62.300 0.042 0.000 1.035 230 V CB -0.672 31.167 31.823 0.027 0.000 0.658 230 V HN 0.470 nan 8.190 nan 0.000 0.452 231 M N -0.337 119.175 119.600 -0.147 0.000 2.149 231 M HA -0.187 4.348 4.480 0.093 0.000 0.261 231 M C 2.242 178.525 176.300 -0.028 0.000 1.064 231 M CA 2.125 57.242 55.300 -0.305 0.000 1.102 231 M CB -0.782 31.646 32.600 -0.287 0.000 1.369 231 M HN 0.384 nan 8.290 nan 0.000 0.408 232 T N -0.450 114.180 114.554 0.127 0.000 2.708 232 T HA -0.205 4.201 4.350 0.093 0.000 0.266 232 T C 1.527 176.343 174.700 0.194 0.000 1.037 232 T CA 1.487 63.664 62.100 0.128 0.000 1.146 232 T CB -0.497 68.481 68.868 0.183 0.000 0.865 232 T HN 0.387 nan 8.240 nan 0.000 0.435 233 Y N 1.785 122.148 120.300 0.105 0.000 2.114 233 Y HA -0.048 4.557 4.550 0.092 0.000 0.284 233 Y C 2.018 178.013 175.900 0.157 0.000 1.143 233 Y CA 1.159 59.336 58.100 0.127 0.000 1.135 233 Y CB -0.594 37.925 38.460 0.098 0.000 0.980 233 Y HN 0.111 nan 8.280 nan 0.000 0.499 234 L N -0.016 121.183 121.223 -0.039 0.000 2.201 234 L HA -0.160 4.235 4.340 0.093 0.000 0.212 234 L C 2.575 179.402 176.870 -0.071 0.000 1.105 234 L CA 1.290 56.062 54.840 -0.114 0.000 0.775 234 L CB -0.803 41.145 42.059 -0.184 0.000 0.913 234 L HN 0.366 nan 8.230 nan 0.000 0.440 235 S N -0.752 114.902 115.700 -0.076 0.000 2.469 235 S HA -0.221 4.304 4.470 0.093 0.000 0.238 235 S C 1.730 176.252 174.600 -0.130 0.000 0.998 235 S CA 0.834 58.980 58.200 -0.090 0.000 0.957 235 S CB -0.294 62.924 63.200 0.030 0.000 0.764 235 S HN 0.533 nan 8.310 nan 0.000 0.514 236 Q N -0.393 119.339 119.800 -0.113 0.000 2.297 236 Q HA 0.062 4.458 4.340 0.093 0.000 0.204 236 Q C 1.386 177.190 176.000 -0.327 0.000 0.962 236 Q CA 1.091 56.776 55.803 -0.196 0.000 0.879 236 Q CB -0.326 28.254 28.738 -0.263 0.000 0.947 236 Q HN 0.630 nan 8.270 nan 0.000 0.462 237 F N 1.287 120.975 119.950 -0.437 0.000 2.084 237 F HA -0.115 4.468 4.527 0.092 0.000 0.296 237 F C -0.473 174.955 175.800 -0.619 0.000 1.111 237 F CA 1.031 58.794 58.000 -0.394 0.000 1.224 237 F CB -1.419 37.444 39.000 -0.229 0.000 0.991 237 F HN 0.118 nan 8.300 nan 0.000 0.471 238 P HA -0.155 nan 4.420 nan 0.000 0.222 238 P C 1.346 178.152 177.300 -0.824 0.000 1.153 238 P CA 1.412 63.562 63.100 -1.585 0.000 0.798 238 P CB -0.158 29.539 31.700 -3.339 0.000 0.796 239 K N 0.277 120.355 120.400 -0.537 0.000 2.001 239 K HA -0.064 4.312 4.320 0.093 0.000 0.214 239 K C 0.636 177.179 176.600 -0.095 0.000 1.050 239 K CA 1.771 57.974 56.287 -0.140 0.000 0.934 239 K CB -0.180 32.284 32.500 -0.060 0.000 0.718 239 K HN 0.147 nan 8.250 nan 0.000 0.443 240 A N 0.000 122.737 122.820 -0.138 0.000 2.254 240 A HA 0.000 4.376 4.320 0.093 0.000 0.244 240 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 240 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 240 A HN 0.000 nan 8.150 nan 0.000 0.486