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 1irc_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSGATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.338 62.300 0.063 0.000 1.235 1 V CB 0.000 31.862 31.823 0.065 0.000 1.184 2 L N 4.165 125.396 121.223 0.013 0.000 2.343 2 L HA 0.713 5.053 4.340 -0.001 0.000 0.275 2 L C 0.761 177.604 176.870 -0.046 0.000 1.056 2 L CA 0.432 55.136 54.840 -0.228 0.000 0.804 2 L CB 1.999 43.477 42.059 -0.969 0.000 1.203 2 L HN 0.865 nan 8.230 nan 0.000 0.440 3 S N 0.443 116.101 115.700 -0.070 0.000 2.600 3 S HA 0.122 4.592 4.470 -0.001 0.000 0.265 3 S C 1.001 175.673 174.600 0.120 0.000 1.325 3 S CA -0.237 57.984 58.200 0.035 0.000 1.002 3 S CB 0.844 64.046 63.200 0.003 0.000 0.921 3 S HN 0.654 nan 8.310 nan 0.000 0.554 4 E N 1.934 122.237 120.200 0.172 0.000 2.085 4 E HA -0.039 4.310 4.350 -0.001 0.000 0.194 4 E C 2.095 178.793 176.600 0.163 0.000 0.994 4 E CA 1.880 58.411 56.400 0.219 0.000 0.801 4 E CB -1.140 28.646 29.700 0.143 0.000 0.743 4 E HN 0.887 nan 8.360 nan 0.000 0.453 5 G N -0.151 108.700 108.800 0.085 0.000 2.448 5 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.219 5 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.219 5 G C 1.364 176.288 174.900 0.040 0.000 1.127 5 G CA 0.854 45.988 45.100 0.057 0.000 0.766 5 G HN 0.325 nan 8.290 nan 0.000 0.552 6 E N -0.618 119.575 120.200 -0.012 0.000 2.076 6 E HA -0.069 4.281 4.350 -0.001 0.000 0.190 6 E C 2.125 178.678 176.600 -0.078 0.000 0.979 6 E CA 0.353 56.691 56.400 -0.104 0.000 0.807 6 E CB -0.166 29.377 29.700 -0.261 0.000 0.761 6 E HN 0.675 nan 8.360 nan 0.000 0.454 7 W N 1.831 123.157 121.300 0.044 0.000 2.342 7 W HA -0.207 4.457 4.660 0.007 0.000 0.297 7 W C 2.414 178.973 176.519 0.065 0.000 1.213 7 W CA 0.898 58.272 57.345 0.049 0.000 1.251 7 W CB 0.002 29.485 29.460 0.039 0.000 1.136 7 W HN 0.144 nan 8.180 nan 0.000 0.526 8 Q N 0.025 119.992 119.800 0.279 0.000 2.050 8 Q HA -0.218 4.122 4.340 -0.001 0.000 0.202 8 Q C 2.191 178.322 176.000 0.218 0.000 0.980 8 Q CA 1.657 57.590 55.803 0.216 0.000 0.840 8 Q CB -0.719 28.106 28.738 0.146 0.000 0.898 8 Q HN 0.398 nan 8.270 nan 0.000 0.424 9 L N -0.112 121.208 121.223 0.162 0.000 2.079 9 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 9 L C 2.364 179.389 176.870 0.257 0.000 1.081 9 L CA 0.698 55.650 54.840 0.186 0.000 0.752 9 L CB -0.450 41.669 42.059 0.100 0.000 0.896 9 L HN 0.079 nan 8.230 nan 0.000 0.433 10 V N 0.017 120.065 119.914 0.222 0.000 2.343 10 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 10 V C 2.252 178.534 176.094 0.313 0.000 1.051 10 V CA 1.656 64.113 62.300 0.261 0.000 1.036 10 V CB -0.262 31.699 31.823 0.229 0.000 0.654 10 V HN 0.360 nan 8.190 nan 0.000 0.451 11 L N -0.901 120.503 121.223 0.301 0.000 2.240 11 L HA -0.078 4.261 4.340 -0.001 0.000 0.211 11 L C 2.478 179.477 176.870 0.215 0.000 1.106 11 L CA 1.299 56.300 54.840 0.268 0.000 0.793 11 L CB -0.725 41.461 42.059 0.212 0.000 0.927 11 L HN 0.432 nan 8.230 nan 0.000 0.446 12 H N 0.022 119.178 119.070 0.144 0.000 2.357 12 H HA -0.121 4.434 4.556 -0.001 0.000 0.301 12 H C 2.017 177.382 175.328 0.061 0.000 1.082 12 H CA 1.838 57.940 56.048 0.090 0.000 1.342 12 H CB 0.058 29.870 29.762 0.084 0.000 1.389 12 H HN 0.003 nan 8.280 nan 0.000 0.511 13 V N 0.081 120.037 119.914 0.070 0.000 2.270 13 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 13 V C 2.401 178.389 176.094 -0.176 0.000 1.043 13 V CA 1.804 64.072 62.300 -0.053 0.000 1.014 13 V CB -0.976 30.946 31.823 0.164 0.000 0.645 13 V HN 0.625 nan 8.190 nan 0.000 0.447 14 W N 0.888 122.102 121.300 -0.144 0.000 2.308 14 W HA -0.340 4.318 4.660 -0.003 0.000 0.301 14 W C 2.537 178.925 176.519 -0.217 0.000 1.220 14 W CA 2.257 59.507 57.345 -0.159 0.000 1.240 14 W CB -0.204 29.213 29.460 -0.072 0.000 1.142 14 W HN 0.349 nan 8.180 nan 0.000 0.521 15 A N 0.750 123.467 122.820 -0.172 0.000 1.917 15 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 15 A C 1.990 179.361 177.584 -0.354 0.000 1.182 15 A CA 2.224 54.128 52.037 -0.221 0.000 0.633 15 A CB -0.789 18.111 19.000 -0.167 0.000 0.819 15 A HN 0.199 nan 8.150 nan 0.000 0.448 16 K N -0.414 119.698 120.400 -0.479 0.000 2.057 16 K HA -0.044 4.276 4.320 -0.001 0.000 0.206 16 K C 1.945 178.166 176.600 -0.632 0.000 1.050 16 K CA 1.280 57.245 56.287 -0.537 0.000 0.935 16 K CB -0.961 30.997 32.500 -0.903 0.000 0.715 16 K HN 0.356 nan 8.250 nan 0.000 0.439 17 V N 1.878 121.229 119.914 -0.938 0.000 2.490 17 V HA -0.192 3.927 4.120 -0.001 0.000 0.250 17 V C 2.167 177.698 176.094 -0.939 0.000 1.061 17 V CA 1.581 63.071 62.300 -1.350 0.000 1.064 17 V CB -0.426 30.418 31.823 -1.633 0.000 0.670 17 V HN 0.372 nan 8.190 nan 0.000 0.461 18 E N -0.380 119.401 120.200 -0.697 0.000 2.338 18 E HA -0.107 4.242 4.350 -0.001 0.000 0.197 18 E C 2.173 178.633 176.600 -0.232 0.000 1.007 18 E CA 0.819 56.984 56.400 -0.392 0.000 0.849 18 E CB -0.100 29.439 29.700 -0.269 0.000 0.774 18 E HN 0.628 nan 8.360 nan 0.000 0.506 19 A N 0.697 123.383 122.820 -0.223 0.000 2.067 19 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 19 A C 0.853 178.407 177.584 -0.051 0.000 1.156 19 A CA 0.931 52.904 52.037 -0.106 0.000 0.683 19 A CB 0.370 19.327 19.000 -0.071 0.000 0.808 19 A HN 0.114 nan 8.150 nan 0.000 0.455 20 D N -1.259 119.118 120.400 -0.038 0.000 2.714 20 D HA 0.322 4.962 4.640 -0.001 0.000 0.264 20 D C 0.714 177.083 176.300 0.115 0.000 1.231 20 D CA -0.202 53.841 54.000 0.072 0.000 0.802 20 D CB 0.465 41.346 40.800 0.135 0.000 1.319 20 D HN -0.109 nan 8.370 nan 0.000 0.528 21 V N 1.515 121.411 119.914 -0.030 0.000 2.295 21 V HA -0.166 3.953 4.120 -0.001 0.000 0.246 21 V C 2.635 178.740 176.094 0.019 0.000 1.049 21 V CA 2.105 64.370 62.300 -0.058 0.000 1.024 21 V CB -0.788 30.998 31.823 -0.062 0.000 0.648 21 V HN 0.538 nan 8.190 nan 0.000 0.447 22 A N 0.707 123.538 122.820 0.018 0.000 1.940 22 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 22 A C 2.392 179.981 177.584 0.007 0.000 1.176 22 A CA 2.078 54.122 52.037 0.011 0.000 0.631 22 A CB -1.179 17.822 19.000 0.003 0.000 0.814 22 A HN 0.545 nan 8.150 nan 0.000 0.446 23 G N -1.675 107.138 108.800 0.023 0.000 2.403 23 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.216 23 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.216 23 G C 1.366 176.218 174.900 -0.080 0.000 1.154 23 G CA 1.107 46.180 45.100 -0.045 0.000 0.784 23 G HN 0.668 nan 8.290 nan 0.000 0.538 24 H N 0.258 119.269 119.070 -0.098 0.000 2.428 24 H HA 0.084 4.639 4.556 -0.002 0.000 0.296 24 H C 2.751 178.025 175.328 -0.090 0.000 1.062 24 H CA 1.007 56.990 56.048 -0.108 0.000 1.350 24 H CB -0.281 29.388 29.762 -0.154 0.000 1.403 24 H HN 0.335 nan 8.280 nan 0.000 0.533 25 G N 0.507 109.344 108.800 0.061 0.000 2.459 25 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.217 25 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.217 25 G C 1.396 176.271 174.900 -0.042 0.000 1.183 25 G CA 0.922 46.024 45.100 0.004 0.000 0.776 25 G HN 0.446 nan 8.290 nan 0.000 0.552 26 Q N 0.212 119.978 119.800 -0.057 0.000 2.084 26 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 26 Q C 2.181 178.120 176.000 -0.100 0.000 0.978 26 Q CA 1.357 57.107 55.803 -0.089 0.000 0.844 26 Q CB -0.214 28.474 28.738 -0.084 0.000 0.898 26 Q HN 0.306 nan 8.270 nan 0.000 0.426 27 D N 0.992 121.338 120.400 -0.091 0.000 2.149 27 D HA -0.127 4.512 4.640 -0.001 0.000 0.198 27 D C 1.836 178.097 176.300 -0.066 0.000 0.990 27 D CA 0.938 54.888 54.000 -0.083 0.000 0.839 27 D CB -0.179 40.560 40.800 -0.101 0.000 0.948 27 D HN 0.245 nan 8.370 nan 0.000 0.460 28 I N 0.259 120.796 120.570 -0.056 0.000 2.163 28 I HA -0.253 3.917 4.170 -0.001 0.000 0.243 28 I C 2.341 178.377 176.117 -0.135 0.000 1.085 28 I CA 0.886 62.159 61.300 -0.045 0.000 1.347 28 I CB -0.156 37.843 38.000 -0.002 0.000 1.044 28 I HN 0.001 nan 8.210 nan 0.000 0.408 29 L N 0.066 121.157 121.223 -0.220 0.000 2.156 29 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 29 L C 2.454 179.005 176.870 -0.532 0.000 1.095 29 L CA 1.037 55.586 54.840 -0.484 0.000 0.770 29 L CB -0.288 41.459 42.059 -0.520 0.000 0.914 29 L HN 0.240 nan 8.230 nan 0.000 0.439 30 I N -0.357 120.065 120.570 -0.248 0.000 2.439 30 I HA -0.237 3.933 4.170 -0.001 0.000 0.251 30 I C 2.739 178.813 176.117 -0.073 0.000 1.139 30 I CA 0.720 61.955 61.300 -0.108 0.000 1.438 30 I CB -0.291 37.671 38.000 -0.063 0.000 1.085 30 I HN 0.265 nan 8.210 nan 0.000 0.427 31 R N 1.805 122.249 120.500 -0.093 0.000 2.081 31 R HA -0.200 4.140 4.340 -0.001 0.000 0.235 31 R C 2.164 178.422 176.300 -0.071 0.000 1.131 31 R CA 1.646 57.700 56.100 -0.077 0.000 0.960 31 R CB -0.899 29.373 30.300 -0.046 0.000 0.856 31 R HN 0.265 nan 8.270 nan 0.000 0.436 32 L N -0.364 120.802 121.223 -0.094 0.000 1.994 32 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 32 L C 1.870 178.801 176.870 0.102 0.000 1.071 32 L CA 1.780 56.611 54.840 -0.015 0.000 0.745 32 L CB -0.690 41.301 42.059 -0.113 0.000 0.892 32 L HN 0.126 nan 8.230 nan 0.000 0.431 33 F N 0.868 120.824 119.950 0.009 0.000 2.134 33 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 33 F C 2.764 178.539 175.800 -0.042 0.000 1.097 33 F CA 1.632 59.632 58.000 -0.001 0.000 1.264 33 F CB -1.721 37.264 39.000 -0.025 0.000 1.001 33 F HN 0.215 nan 8.300 nan 0.000 0.479 34 K N 0.264 120.739 120.400 0.125 0.000 2.057 34 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 34 K C 2.158 178.695 176.600 -0.104 0.000 1.049 34 K CA 1.831 58.118 56.287 0.000 0.000 0.931 34 K CB -1.482 30.998 32.500 -0.034 0.000 0.714 34 K HN 0.410 nan 8.250 nan 0.000 0.440 35 S N -0.331 115.260 115.700 -0.183 0.000 2.470 35 S HA 0.032 4.501 4.470 -0.001 0.000 0.225 35 S C 0.409 174.510 174.600 -0.832 0.000 1.006 35 S CA 0.096 58.019 58.200 -0.462 0.000 0.934 35 S CB 0.007 62.886 63.200 -0.534 0.000 0.778 35 S HN 0.694 nan 8.310 nan 0.000 0.517 36 H N 0.607 119.580 119.070 -0.163 0.000 2.699 36 H HA 0.254 4.809 4.556 -0.003 0.000 0.256 36 H C -2.559 172.756 175.328 -0.023 0.000 1.376 36 H CA -1.494 54.434 56.048 -0.199 0.000 1.549 36 H CB 1.272 30.758 29.762 -0.459 0.000 1.686 36 H HN 0.111 nan 8.280 nan 0.000 0.550 37 P HA -0.159 nan 4.420 nan 0.000 0.220 37 P C 1.487 178.845 177.300 0.098 0.000 1.148 37 P CA 1.057 64.208 63.100 0.085 0.000 0.803 37 P CB 0.386 32.105 31.700 0.032 0.000 0.782 38 E N 0.125 120.400 120.200 0.124 0.000 2.267 38 E HA -0.176 4.174 4.350 -0.001 0.000 0.197 38 E C 1.445 178.120 176.600 0.125 0.000 0.998 38 E CA 1.887 58.378 56.400 0.152 0.000 0.830 38 E CB -1.452 28.391 29.700 0.238 0.000 0.751 38 E HN 0.326 nan 8.360 nan 0.000 0.491 39 T N -0.377 114.208 114.554 0.051 0.000 2.995 39 T HA -0.077 4.272 4.350 -0.001 0.000 0.269 39 T C 1.884 176.768 174.700 0.306 0.000 1.091 39 T CA 0.557 62.660 62.100 0.006 0.000 1.128 39 T CB -0.216 68.664 68.868 0.021 0.000 0.891 39 T HN 0.075 nan 8.240 nan 0.000 0.492 40 L N 1.437 122.760 121.223 0.167 0.000 2.131 40 L HA 0.042 4.382 4.340 -0.001 0.000 0.210 40 L C 2.316 179.240 176.870 0.089 0.000 1.092 40 L CA 1.634 56.423 54.840 -0.085 0.000 0.759 40 L CB -0.874 40.975 42.059 -0.350 0.000 0.903 40 L HN 0.103 nan 8.230 nan 0.000 0.435 41 E N -0.171 120.089 120.200 0.100 0.000 2.219 41 E HA -0.202 4.148 4.350 -0.001 0.000 0.198 41 E C 1.925 178.556 176.600 0.051 0.000 0.998 41 E CA 0.859 57.309 56.400 0.084 0.000 0.818 41 E CB -0.235 29.529 29.700 0.108 0.000 0.741 41 E HN 0.315 nan 8.360 nan 0.000 0.477 42 K N -0.372 120.049 120.400 0.035 0.000 2.442 42 K HA -0.014 4.306 4.320 -0.001 0.000 0.198 42 K C -0.090 176.234 176.600 -0.460 0.000 1.042 42 K CA 0.319 56.474 56.287 -0.220 0.000 0.958 42 K CB -0.134 32.121 32.500 -0.409 0.000 0.766 42 K HN 0.151 nan 8.250 nan 0.000 0.474 43 F N 1.401 121.291 119.950 -0.100 0.000 2.325 43 F HA 0.175 4.701 4.527 -0.002 0.000 0.369 43 F C 0.870 176.530 175.800 -0.234 0.000 1.095 43 F CA -0.858 56.985 58.000 -0.263 0.000 1.082 43 F CB 1.298 40.097 39.000 -0.334 0.000 1.289 43 F HN -0.164 nan 8.300 nan 0.000 0.462 44 D N 1.706 122.045 120.400 -0.102 0.000 2.183 44 D HA -0.116 4.524 4.640 -0.001 0.000 0.203 44 D C 2.440 178.681 176.300 -0.097 0.000 0.969 44 D CA 0.862 54.814 54.000 -0.080 0.000 0.842 44 D CB -0.103 40.642 40.800 -0.091 0.000 0.957 44 D HN 0.554 nan 8.370 nan 0.000 0.484 45 R N 0.447 120.832 120.500 -0.193 0.000 2.237 45 R HA -0.046 4.293 4.340 -0.001 0.000 0.219 45 R C 1.713 178.082 176.300 0.114 0.000 1.080 45 R CA 0.877 56.870 56.100 -0.178 0.000 0.995 45 R CB -1.269 28.910 30.300 -0.202 0.000 0.875 45 R HN 0.188 nan 8.270 nan 0.000 0.462 46 F N -0.176 119.799 119.950 0.040 0.000 2.694 46 F HA 0.245 4.771 4.527 -0.001 0.000 0.292 46 F C 2.751 178.559 175.800 0.013 0.000 1.121 46 F CA -0.057 57.957 58.000 0.024 0.000 1.352 46 F CB -0.304 38.598 39.000 -0.164 0.000 1.107 46 F HN 0.356 nan 8.300 nan 0.000 0.597 47 K N 0.572 121.075 120.400 0.172 0.000 2.228 47 K HA -0.212 4.107 4.320 -0.001 0.000 0.205 47 K C 1.583 178.271 176.600 0.146 0.000 1.045 47 K CA 2.149 58.487 56.287 0.086 0.000 0.931 47 K CB -1.945 nan 32.500 nan 0.000 0.727 47 K HN 0.634 nan 8.250 nan 0.000 0.458 48 H N -0.617 118.467 119.070 0.023 0.000 2.543 48 H HA 0.228 4.784 4.556 -0.001 0.000 0.269 48 H C 0.012 175.343 175.328 0.006 0.000 1.005 48 H CA -0.497 55.559 56.048 0.015 0.000 1.146 48 H CB -0.754 29.023 29.762 0.025 0.000 1.353 48 H HN 0.339 nan 8.280 nan 0.000 0.595 49 L N 1.605 122.819 121.223 -0.015 0.000 2.282 49 L HA 0.281 4.621 4.340 -0.001 0.000 0.287 49 L C 1.390 178.201 176.870 -0.097 0.000 1.075 49 L CA 0.125 54.884 54.840 -0.136 0.000 0.839 49 L CB 1.097 43.114 42.059 -0.071 0.000 1.219 49 L HN 0.320 nan 8.230 nan 0.000 0.434 50 K N 2.182 122.516 120.400 -0.110 0.000 2.361 50 K HA 0.137 4.457 4.320 -0.001 0.000 0.196 50 K C 0.780 177.347 176.600 -0.055 0.000 1.039 50 K CA 1.179 57.425 56.287 -0.069 0.000 1.001 50 K CB -0.008 32.456 32.500 -0.059 0.000 0.795 50 K HN 0.726 nan 8.250 nan 0.000 0.495 51 T N -4.863 109.655 114.554 -0.061 0.000 2.821 51 T HA 0.330 4.679 4.350 -0.001 0.000 0.306 51 T C 0.467 175.139 174.700 -0.046 0.000 1.313 51 T CA -0.243 61.829 62.100 -0.046 0.000 1.012 51 T CB 1.662 70.502 68.868 -0.045 0.000 1.298 51 T HN 0.095 nan 8.240 nan 0.000 0.502 52 E N 0.410 120.588 120.200 -0.037 0.000 2.049 52 E HA -0.228 4.122 4.350 -0.001 0.000 0.198 52 E C 2.273 178.846 176.600 -0.044 0.000 1.007 52 E CA 1.767 58.146 56.400 -0.035 0.000 0.809 52 E CB -0.429 29.252 29.700 -0.033 0.000 0.749 52 E HN 0.751 nan 8.360 nan 0.000 0.450 53 A N 1.025 123.819 122.820 -0.044 0.000 1.877 53 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 53 A C 1.965 179.517 177.584 -0.054 0.000 1.186 53 A CA 1.623 53.633 52.037 -0.046 0.000 0.620 53 A CB -0.491 18.484 19.000 -0.041 0.000 0.822 53 A HN 0.280 nan 8.150 nan 0.000 0.443 54 E N -1.057 119.105 120.200 -0.063 0.000 2.150 54 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 54 E C 2.038 178.589 176.600 -0.082 0.000 0.985 54 E CA 0.939 57.293 56.400 -0.078 0.000 0.814 54 E CB -0.179 29.457 29.700 -0.106 0.000 0.752 54 E HN 0.668 nan 8.360 nan 0.000 0.466 55 M N 0.596 120.150 119.600 -0.076 0.000 2.067 55 M HA -0.196 4.283 4.480 -0.001 0.000 0.260 55 M C 2.074 178.321 176.300 -0.089 0.000 1.069 55 M CA 1.446 56.694 55.300 -0.086 0.000 1.117 55 M CB -0.045 32.524 32.600 -0.052 0.000 1.334 55 M HN -0.111 nan 8.290 nan 0.000 0.407 56 K N -0.065 120.293 120.400 -0.070 0.000 2.160 56 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 56 K C 1.772 178.338 176.600 -0.055 0.000 1.047 56 K CA 1.622 57.870 56.287 -0.064 0.000 0.930 56 K CB -0.376 32.091 32.500 -0.055 0.000 0.720 56 K HN 0.372 nan 8.250 nan 0.000 0.450 57 A N 1.047 123.837 122.820 -0.051 0.000 2.218 57 A HA 0.007 4.326 4.320 -0.001 0.000 0.209 57 A C 1.094 178.662 177.584 -0.027 0.000 1.168 57 A CA -0.012 52.004 52.037 -0.036 0.000 0.804 57 A CB 0.126 19.105 19.000 -0.034 0.000 0.834 57 A HN 0.161 nan 8.150 nan 0.000 0.482 58 S N -0.133 115.542 115.700 -0.043 0.000 2.481 58 S HA 0.424 4.894 4.470 -0.001 0.000 0.276 58 S C 1.210 175.801 174.600 -0.015 0.000 1.247 58 S CA 0.621 58.807 58.200 -0.023 0.000 1.053 58 S CB 0.924 64.084 63.200 -0.067 0.000 0.925 58 S HN 0.627 nan 8.310 nan 0.000 0.491 59 E N 3.722 123.936 120.200 0.024 0.000 2.107 59 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 59 E C 1.451 178.092 176.600 0.069 0.000 0.982 59 E CA 1.366 57.788 56.400 0.037 0.000 0.809 59 E CB -0.820 28.908 29.700 0.048 0.000 0.756 59 E HN 0.857 nan 8.360 nan 0.000 0.459 60 D N 0.064 120.530 120.400 0.111 0.000 2.144 60 D HA -0.109 4.531 4.640 -0.001 0.000 0.199 60 D C 1.887 178.320 176.300 0.223 0.000 0.984 60 D CA 0.744 54.874 54.000 0.216 0.000 0.834 60 D CB -0.009 40.981 40.800 0.316 0.000 0.955 60 D HN 0.306 nan 8.370 nan 0.000 0.465 61 L N 1.288 122.483 121.223 -0.046 0.000 2.044 61 L HA -0.099 4.240 4.340 -0.001 0.000 0.205 61 L C 2.110 178.948 176.870 -0.053 0.000 1.075 61 L CA 1.694 56.333 54.840 -0.336 0.000 0.747 61 L CB -0.828 40.933 42.059 -0.497 0.000 0.903 61 L HN -0.053 nan 8.230 nan 0.000 0.435 62 K N -0.037 120.343 120.400 -0.033 0.000 2.026 62 K HA -0.228 4.091 4.320 -0.001 0.000 0.208 62 K C 2.122 178.750 176.600 0.047 0.000 1.048 62 K CA 1.665 57.949 56.287 -0.005 0.000 0.929 62 K CB 0.028 32.522 32.500 -0.010 0.000 0.713 62 K HN 0.218 nan 8.250 nan 0.000 0.439 63 K N -0.719 119.736 120.400 0.092 0.000 2.057 63 K HA -0.219 4.101 4.320 -0.001 0.000 0.207 63 K C 2.189 178.876 176.600 0.144 0.000 1.049 63 K CA 1.884 58.238 56.287 0.111 0.000 0.931 63 K CB -0.300 32.281 32.500 0.136 0.000 0.714 63 K HN 0.313 nan 8.250 nan 0.000 0.440 64 H N -0.141 119.016 119.070 0.145 0.000 2.353 64 H HA -0.052 4.503 4.556 -0.001 0.000 0.300 64 H C 1.970 177.373 175.328 0.124 0.000 1.090 64 H CA 1.958 58.124 56.048 0.196 0.000 1.327 64 H CB -0.407 29.597 29.762 0.404 0.000 1.383 64 H HN 0.250 nan 8.280 nan 0.000 0.508 65 G N -0.230 108.585 108.800 0.023 0.000 2.450 65 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.220 65 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.220 65 G C 1.772 176.642 174.900 -0.050 0.000 1.130 65 G CA 1.140 46.210 45.100 -0.050 0.000 0.760 65 G HN 0.388 nan 8.290 nan 0.000 0.557 66 V N 0.654 120.557 119.914 -0.018 0.000 2.358 66 V HA -0.156 3.963 4.120 -0.001 0.000 0.246 66 V C 3.096 179.185 176.094 -0.009 0.000 1.047 66 V CA 2.233 64.532 62.300 -0.002 0.000 1.035 66 V CB -0.891 30.941 31.823 0.015 0.000 0.658 66 V HN 0.358 nan 8.190 nan 0.000 0.452 67 T N 0.263 114.796 114.554 -0.035 0.000 2.699 67 T HA -0.193 4.157 4.350 -0.001 0.000 0.268 67 T C 1.925 176.592 174.700 -0.054 0.000 1.036 67 T CA 1.844 63.921 62.100 -0.038 0.000 1.147 67 T CB -0.225 68.604 68.868 -0.065 0.000 0.862 67 T HN 0.282 nan 8.240 nan 0.000 0.446 68 V N 1.478 121.316 119.914 -0.126 0.000 2.237 68 V HA -0.130 3.990 4.120 -0.001 0.000 0.245 68 V C 2.507 178.613 176.094 0.019 0.000 1.046 68 V CA 1.643 63.904 62.300 -0.065 0.000 1.007 68 V CB -0.743 31.033 31.823 -0.078 0.000 0.638 68 V HN 0.440 nan 8.190 nan 0.000 0.445 69 L N -0.369 120.889 121.223 0.058 0.000 2.079 69 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 69 L C 2.627 179.618 176.870 0.201 0.000 1.081 69 L CA 1.842 56.794 54.840 0.186 0.000 0.752 69 L CB -1.109 41.045 42.059 0.158 0.000 0.896 69 L HN 0.365 nan 8.230 nan 0.000 0.433 70 T N -0.032 114.586 114.554 0.106 0.000 2.684 70 T HA -0.198 4.151 4.350 -0.001 0.000 0.267 70 T C 2.034 176.763 174.700 0.048 0.000 1.036 70 T CA 1.543 63.696 62.100 0.088 0.000 1.148 70 T CB -0.193 68.705 68.868 0.050 0.000 0.863 70 T HN 0.473 nan 8.240 nan 0.000 0.436 71 A N 1.285 124.119 122.820 0.025 0.000 1.858 71 A HA -0.018 4.302 4.320 -0.001 0.000 0.216 71 A C 2.241 179.783 177.584 -0.070 0.000 1.190 71 A CA 1.438 53.476 52.037 0.001 0.000 0.617 71 A CB -0.980 18.038 19.000 0.030 0.000 0.827 71 A HN 0.411 nan 8.150 nan 0.000 0.443 72 L N 0.412 121.568 121.223 -0.111 0.000 2.043 72 L HA -0.118 4.221 4.340 -0.001 0.000 0.212 72 L C 2.358 178.963 176.870 -0.442 0.000 1.075 72 L CA 2.459 57.111 54.840 -0.313 0.000 0.752 72 L CB -1.131 40.742 42.059 -0.308 0.000 0.891 72 L HN 0.325 nan 8.230 nan 0.000 0.432 73 G N -1.290 107.320 108.800 -0.316 0.000 2.422 73 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 73 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 73 G C 1.594 176.316 174.900 -0.297 0.000 1.146 73 G CA 0.800 45.626 45.100 -0.458 0.000 0.769 73 G HN 0.661 nan 8.290 nan 0.000 0.547 74 A N 0.509 123.241 122.820 -0.146 0.000 1.969 74 A HA 0.100 4.419 4.320 -0.001 0.000 0.218 74 A C 2.375 179.887 177.584 -0.119 0.000 1.169 74 A CA 1.100 53.078 52.037 -0.099 0.000 0.635 74 A CB -0.269 18.707 19.000 -0.040 0.000 0.810 74 A HN 0.397 nan 8.150 nan 0.000 0.445 75 I N -0.326 120.154 120.570 -0.151 0.000 2.163 75 I HA -0.246 3.924 4.170 -0.001 0.000 0.240 75 I C 2.328 178.370 176.117 -0.124 0.000 1.081 75 I CA 1.154 62.390 61.300 -0.107 0.000 1.353 75 I CB -0.407 37.491 38.000 -0.170 0.000 1.054 75 I HN 0.278 nan 8.210 nan 0.000 0.407 76 L N 0.580 121.644 121.223 -0.265 0.000 2.081 76 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 76 L C 2.141 178.871 176.870 -0.233 0.000 1.080 76 L CA 1.564 56.286 54.840 -0.196 0.000 0.754 76 L CB -0.665 41.172 42.059 -0.369 0.000 0.893 76 L HN 0.231 nan 8.230 nan 0.000 0.433 77 K N -0.399 119.859 120.400 -0.237 0.000 2.555 77 K HA -0.059 4.261 4.320 -0.001 0.000 0.193 77 K C 1.517 177.971 176.600 -0.244 0.000 1.032 77 K CA 0.260 56.426 56.287 -0.202 0.000 1.004 77 K CB 0.137 32.560 32.500 -0.128 0.000 0.804 77 K HN 0.040 nan 8.250 nan 0.000 0.496 78 K N 0.828 121.083 120.400 -0.240 0.000 2.426 78 K HA 0.064 4.384 4.320 -0.001 0.000 0.193 78 K C -0.210 176.175 176.600 -0.358 0.000 1.028 78 K CA 0.211 56.376 56.287 -0.203 0.000 1.047 78 K CB 0.201 32.676 32.500 -0.041 0.000 0.821 78 K HN -0.000 nan 8.250 nan 0.000 0.513 79 K N 0.282 120.229 120.400 -0.756 0.000 3.689 79 K HA -0.249 4.071 4.320 -0.001 0.000 0.276 79 K C 0.648 176.783 176.600 -0.776 0.000 0.932 79 K CA 0.372 55.662 56.287 -1.661 0.000 0.758 79 K CB -1.853 29.759 32.500 -1.480 0.000 1.500 79 K HN 0.484 nan 8.250 nan 0.000 0.448 80 G N -0.146 108.443 108.800 -0.351 0.000 2.225 80 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.254 80 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.254 80 G C -0.023 174.557 174.900 -0.533 0.000 0.988 80 G CA 0.405 45.374 45.100 -0.219 0.000 0.625 80 G HN 0.677 nan 8.290 nan 0.000 0.527 81 H N 1.085 119.934 119.070 -0.367 0.000 2.498 81 H HA 0.208 4.763 4.556 -0.001 0.000 0.239 81 H C 1.151 176.375 175.328 -0.174 0.000 1.586 81 H CA 0.392 56.279 56.048 -0.267 0.000 1.164 81 H CB -0.429 29.229 29.762 -0.175 0.000 1.597 81 H HN 0.822 nan 8.280 nan 0.000 0.516 82 H N -1.499 117.585 119.070 0.024 0.000 2.487 82 H HA 0.206 4.761 4.556 -0.002 0.000 0.290 82 H C 1.415 176.761 175.328 0.030 0.000 1.081 82 H CA 0.484 56.548 56.048 0.027 0.000 1.116 82 H CB 0.153 29.938 29.762 0.037 0.000 1.560 82 H HN 0.479 nan 8.280 nan 0.000 0.548 83 E N 2.153 122.460 120.200 0.179 0.000 2.049 83 E HA -0.219 4.130 4.350 -0.001 0.000 0.198 83 E C 2.395 179.060 176.600 0.109 0.000 1.007 83 E CA 1.797 58.284 56.400 0.145 0.000 0.809 83 E CB -0.851 28.887 29.700 0.063 0.000 0.749 83 E HN 0.677 nan 8.360 nan 0.000 0.450 84 A N 0.975 123.846 122.820 0.084 0.000 1.884 84 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 84 A C 2.285 179.910 177.584 0.068 0.000 1.197 84 A CA 2.374 54.449 52.037 0.063 0.000 0.637 84 A CB -0.590 18.440 19.000 0.050 0.000 0.827 84 A HN 0.544 nan 8.150 nan 0.000 0.450 85 E N -0.721 119.527 120.200 0.080 0.000 2.110 85 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 85 E C 1.926 178.573 176.600 0.078 0.000 0.988 85 E CA 1.117 57.561 56.400 0.073 0.000 0.804 85 E CB -0.280 29.464 29.700 0.074 0.000 0.745 85 E HN 0.573 nan 8.360 nan 0.000 0.458 86 L N 0.786 122.062 121.223 0.088 0.000 2.072 86 L HA -0.130 4.209 4.340 -0.001 0.000 0.205 86 L C 2.104 179.006 176.870 0.054 0.000 1.079 86 L CA 1.499 56.374 54.840 0.059 0.000 0.752 86 L CB -0.089 41.985 42.059 0.024 0.000 0.906 86 L HN -0.035 nan 8.230 nan 0.000 0.436 87 K N -0.216 120.221 120.400 0.062 0.000 2.052 87 K HA -0.208 4.111 4.320 -0.001 0.000 0.215 87 K C -0.407 176.228 176.600 0.058 0.000 1.053 87 K CA 2.322 58.642 56.287 0.055 0.000 0.934 87 K CB -1.334 31.196 32.500 0.050 0.000 0.717 87 K HN 0.344 nan 8.250 nan 0.000 0.450 88 P HA -0.142 nan 4.420 nan 0.000 0.218 88 P C 1.438 178.786 177.300 0.080 0.000 1.148 88 P CA 1.232 64.368 63.100 0.060 0.000 0.822 88 P CB -0.033 31.701 31.700 0.057 0.000 0.784 89 L N -1.066 120.217 121.223 0.099 0.000 2.131 89 L HA -0.044 4.296 4.340 -0.001 0.000 0.206 89 L C 2.588 179.552 176.870 0.157 0.000 1.087 89 L CA 1.255 56.177 54.840 0.136 0.000 0.767 89 L CB -1.012 41.140 42.059 0.155 0.000 0.917 89 L HN -0.071 nan 8.230 nan 0.000 0.441 90 A N -0.735 122.164 122.820 0.131 0.000 1.902 90 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 90 A C 2.235 179.957 177.584 0.229 0.000 1.181 90 A CA 1.285 53.476 52.037 0.256 0.000 0.623 90 A CB -0.383 18.701 19.000 0.140 0.000 0.818 90 A HN 0.377 nan 8.150 nan 0.000 0.443 91 Q N 0.152 120.013 119.800 0.102 0.000 2.002 91 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 91 Q C 2.663 178.627 176.000 -0.060 0.000 0.988 91 Q CA 2.269 58.081 55.803 0.014 0.000 0.843 91 Q CB -0.702 28.043 28.738 0.013 0.000 0.908 91 Q HN 0.821 nan 8.270 nan 0.000 0.420 92 S N -0.485 115.190 115.700 -0.041 0.000 2.399 92 S HA -0.085 4.385 4.470 -0.001 0.000 0.231 92 S C 1.971 176.440 174.600 -0.219 0.000 1.022 92 S CA 1.345 59.447 58.200 -0.162 0.000 0.983 92 S CB -0.457 62.715 63.200 -0.047 0.000 0.803 92 S HN 0.419 nan 8.310 nan 0.000 0.480 93 G N 0.415 109.221 108.800 0.010 0.000 2.551 93 G HA2 0.364 4.323 3.960 -0.001 0.000 0.216 93 G HA3 0.364 4.323 3.960 -0.001 0.000 0.216 93 G C 1.512 176.130 174.900 -0.471 0.000 1.137 93 G CA 0.472 45.575 45.100 0.005 0.000 0.798 93 G HN 0.734 nan 8.290 nan 0.000 0.536 94 A N 0.847 123.351 122.820 -0.526 0.000 1.874 94 A HA 0.069 4.388 4.320 -0.001 0.000 0.214 94 A C 2.608 179.801 177.584 -0.651 0.000 1.189 94 A CA 2.466 54.012 52.037 -0.819 0.000 0.615 94 A CB -0.803 17.956 19.000 -0.401 0.000 0.830 94 A HN 0.444 nan 8.150 nan 0.000 0.443 95 T N -3.265 111.048 114.554 -0.402 0.000 2.866 95 T HA 0.080 4.430 4.350 -0.001 0.000 0.250 95 T C 1.961 176.461 174.700 -0.333 0.000 1.033 95 T CA 1.266 63.177 62.100 -0.315 0.000 1.145 95 T CB -0.101 68.645 68.868 -0.204 0.000 0.866 95 T HN 0.264 nan 8.240 nan 0.000 0.434 96 K N -0.304 119.846 120.400 -0.416 0.000 2.063 96 K HA 0.066 4.385 4.320 -0.001 0.000 0.204 96 K C 2.532 178.880 176.600 -0.420 0.000 1.039 96 K CA 0.878 56.887 56.287 -0.464 0.000 0.957 96 K CB -0.138 31.967 32.500 -0.658 0.000 0.764 96 K HN 0.460 nan 8.250 nan 0.000 0.447 97 H N 1.126 120.092 119.070 -0.174 0.000 2.415 97 H HA 0.101 4.657 4.556 -0.001 0.000 0.297 97 H C -0.031 175.174 175.328 -0.206 0.000 1.048 97 H CA 0.595 56.542 56.048 -0.167 0.000 1.365 97 H CB 0.131 29.826 29.762 -0.112 0.000 1.421 97 H HN 0.108 nan 8.280 nan 0.000 0.533 98 K N 0.731 120.968 120.400 -0.272 0.000 3.898 98 K HA -0.117 4.202 4.320 -0.001 0.000 0.282 98 K C -0.881 175.652 176.600 -0.112 0.000 1.014 98 K CA 0.206 56.205 56.287 -0.479 0.000 0.848 98 K CB -1.700 30.563 32.500 -0.396 0.000 1.469 98 K HN 0.203 nan 8.250 nan 0.000 0.446 99 I N 2.464 123.051 120.570 0.028 0.000 2.312 99 I HA 0.251 4.421 4.170 -0.001 0.000 0.290 99 I C -1.634 174.682 176.117 0.332 0.000 1.008 99 I CA -2.447 58.979 61.300 0.210 0.000 1.226 99 I CB 0.822 39.010 38.000 0.313 0.000 1.371 99 I HN 0.070 nan 8.210 nan 0.000 0.468 100 P HA 0.209 nan 4.420 nan 0.000 0.275 100 P C 1.170 178.480 177.300 0.017 0.000 1.228 100 P CA -0.447 62.648 63.100 -0.007 0.000 0.786 100 P CB 1.543 33.024 31.700 -0.364 0.000 0.927 101 I N 0.970 121.553 120.570 0.020 0.000 2.300 101 I HA -0.248 3.922 4.170 -0.001 0.000 0.252 101 I C 2.063 178.115 176.117 -0.107 0.000 1.119 101 I CA 1.762 63.031 61.300 -0.053 0.000 1.384 101 I CB -1.169 36.775 38.000 -0.094 0.000 1.062 101 I HN 0.427 nan 8.210 nan 0.000 0.426 102 K N 0.651 120.938 120.400 -0.188 0.000 2.057 102 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 102 K C 2.055 178.350 176.600 -0.509 0.000 1.049 102 K CA 1.452 57.520 56.287 -0.365 0.000 0.931 102 K CB -0.611 31.665 32.500 -0.374 0.000 0.714 102 K HN 0.212 nan 8.250 nan 0.000 0.440 103 Y N 0.646 120.691 120.300 -0.426 0.000 2.333 103 Y HA -0.060 4.489 4.550 -0.002 0.000 0.290 103 Y C 2.005 177.854 175.900 -0.084 0.000 1.144 103 Y CA 0.528 58.467 58.100 -0.268 0.000 1.228 103 Y CB -0.478 38.001 38.460 0.033 0.000 0.985 103 Y HN -0.022 nan 8.280 nan 0.000 0.542 104 L N -0.786 120.495 121.223 0.097 0.000 2.240 104 L HA -0.126 4.213 4.340 -0.001 0.000 0.211 104 L C 2.125 179.065 176.870 0.117 0.000 1.106 104 L CA 0.952 55.870 54.840 0.129 0.000 0.793 104 L CB -0.345 41.756 42.059 0.071 0.000 0.927 104 L HN 0.116 nan 8.230 nan 0.000 0.446 105 E N -0.268 119.937 120.200 0.007 0.000 2.072 105 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 105 E C 2.157 178.891 176.600 0.224 0.000 0.985 105 E CA 0.984 57.423 56.400 0.065 0.000 0.801 105 E CB -0.025 29.672 29.700 -0.005 0.000 0.750 105 E HN 0.252 nan 8.360 nan 0.000 0.452 106 F N 1.095 121.049 119.950 0.007 0.000 2.043 106 F HA -0.238 4.286 4.527 -0.004 0.000 0.297 106 F C 2.365 178.196 175.800 0.052 0.000 1.121 106 F CA 0.823 58.776 58.000 -0.078 0.000 1.199 106 F CB -1.031 37.812 39.000 -0.261 0.000 0.968 106 F HN 0.066 nan 8.300 nan 0.000 0.478 107 I N -0.594 120.165 120.570 0.315 0.000 2.208 107 I HA -0.351 3.819 4.170 -0.001 0.000 0.245 107 I C 2.347 178.586 176.117 0.202 0.000 1.097 107 I CA 1.439 62.875 61.300 0.227 0.000 1.363 107 I CB -0.323 37.804 38.000 0.213 0.000 1.051 107 I HN 0.082 nan 8.210 nan 0.000 0.413 108 S N 0.732 116.559 115.700 0.211 0.000 2.370 108 S HA -0.195 4.275 4.470 -0.001 0.000 0.226 108 S C 1.679 176.396 174.600 0.195 0.000 1.033 108 S CA 1.502 59.818 58.200 0.192 0.000 1.011 108 S CB -0.278 63.033 63.200 0.185 0.000 0.852 108 S HN 0.523 nan 8.310 nan 0.000 0.457 109 E N 1.894 122.220 120.200 0.210 0.000 2.077 109 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 109 E C 2.380 179.103 176.600 0.205 0.000 0.989 109 E CA 1.191 57.715 56.400 0.207 0.000 0.800 109 E CB -0.519 29.309 29.700 0.213 0.000 0.746 109 E HN 0.533 nan 8.360 nan 0.000 0.452 110 A N 1.791 124.719 122.820 0.180 0.000 1.908 110 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 110 A C 2.357 180.048 177.584 0.179 0.000 1.181 110 A CA 1.203 53.332 52.037 0.154 0.000 0.627 110 A CB -0.778 18.279 19.000 0.094 0.000 0.818 110 A HN 0.158 nan 8.150 nan 0.000 0.445 111 I N -0.716 119.953 120.570 0.165 0.000 2.151 111 I HA -0.314 3.856 4.170 -0.001 0.000 0.243 111 I C 2.352 178.565 176.117 0.160 0.000 1.080 111 I CA 1.683 63.078 61.300 0.157 0.000 1.339 111 I CB -0.321 37.784 38.000 0.175 0.000 1.039 111 I HN 0.307 nan 8.210 nan 0.000 0.409 112 I N -0.227 120.476 120.570 0.220 0.000 2.179 112 I HA -0.356 3.814 4.170 -0.001 0.000 0.242 112 I C 2.624 178.900 176.117 0.266 0.000 1.088 112 I CA 1.728 63.202 61.300 0.290 0.000 1.357 112 I CB -0.435 37.757 38.000 0.320 0.000 1.051 112 I HN 0.260 nan 8.210 nan 0.000 0.409 113 H N 0.091 119.256 119.070 0.158 0.000 2.319 113 H HA -0.165 4.389 4.556 -0.003 0.000 0.299 113 H C 2.164 177.550 175.328 0.095 0.000 1.092 113 H CA 2.242 58.372 56.048 0.137 0.000 1.302 113 H CB -0.182 29.634 29.762 0.090 0.000 1.373 113 H HN 0.076 nan 8.280 nan 0.000 0.497 114 V N 0.671 120.627 119.914 0.070 0.000 2.407 114 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 114 V C 2.616 178.639 176.094 -0.118 0.000 1.055 114 V CA 1.813 64.091 62.300 -0.037 0.000 1.049 114 V CB -0.533 31.303 31.823 0.021 0.000 0.662 114 V HN 0.438 nan 8.190 nan 0.000 0.455 115 L N -0.830 120.309 121.223 -0.140 0.000 2.156 115 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 115 L C 2.533 179.205 176.870 -0.330 0.000 1.095 115 L CA 1.566 56.218 54.840 -0.313 0.000 0.770 115 L CB -0.684 40.882 42.059 -0.822 0.000 0.914 115 L HN 0.428 nan 8.230 nan 0.000 0.439 116 H N -0.222 118.702 119.070 -0.242 0.000 2.428 116 H HA -0.066 4.493 4.556 0.005 0.000 0.296 116 H C 2.329 177.597 175.328 -0.099 0.000 1.062 116 H CA 1.494 57.564 56.048 0.036 0.000 1.350 116 H CB 0.255 30.139 29.762 0.204 0.000 1.403 116 H HN 0.118 nan 8.280 nan 0.000 0.533 117 S N -0.133 115.417 115.700 -0.250 0.000 2.383 117 S HA -0.052 4.418 4.470 -0.001 0.000 0.227 117 S C 2.022 176.423 174.600 -0.332 0.000 1.026 117 S CA 1.113 59.122 58.200 -0.318 0.000 0.981 117 S CB 0.016 63.020 63.200 -0.327 0.000 0.818 117 S HN 0.433 nan 8.310 nan 0.000 0.472 118 R N 0.141 120.403 120.500 -0.398 0.000 2.173 118 R HA 0.125 4.465 4.340 -0.001 0.000 0.208 118 R C 0.290 176.139 176.300 -0.751 0.000 1.035 118 R CA 0.761 56.488 56.100 -0.621 0.000 1.004 118 R CB 0.152 29.964 30.300 -0.814 0.000 0.917 118 R HN 0.478 nan 8.270 nan 0.000 0.462 119 H N -1.265 117.714 119.070 -0.152 0.000 2.674 119 H HA 0.211 4.766 4.556 -0.002 0.000 0.235 119 H C -2.146 173.168 175.328 -0.024 0.000 1.330 119 H CA -1.753 54.243 56.048 -0.086 0.000 1.052 119 H CB 0.939 30.654 29.762 -0.079 0.000 1.954 119 H HN 0.007 nan 8.280 nan 0.000 0.566 120 P HA -0.204 nan 4.420 nan 0.000 0.219 120 P C 2.031 179.387 177.300 0.093 0.000 1.161 120 P CA 2.056 65.112 63.100 -0.073 0.000 0.909 120 P CB -0.166 31.450 31.700 -0.139 0.000 0.793 121 G N -1.191 107.655 108.800 0.076 0.000 2.498 121 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.219 121 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.219 121 G C 1.015 176.005 174.900 0.151 0.000 1.119 121 G CA 0.728 45.887 45.100 0.098 0.000 0.766 121 G HN 0.257 nan 8.290 nan 0.000 0.552 122 D N -1.234 119.297 120.400 0.218 0.000 2.433 122 D HA 0.135 4.774 4.640 -0.001 0.000 0.211 122 D C -0.528 176.002 176.300 0.383 0.000 1.114 122 D CA -0.292 53.873 54.000 0.274 0.000 0.837 122 D CB 0.572 41.526 40.800 0.257 0.000 0.984 122 D HN 0.218 nan 8.370 nan 0.000 0.505 123 F N 1.382 121.418 119.950 0.144 0.000 2.577 123 F HA 0.391 4.921 4.527 0.005 0.000 0.342 123 F C 0.687 176.596 175.800 0.181 0.000 1.479 123 F CA -0.816 57.284 58.000 0.167 0.000 1.110 123 F CB 0.537 39.668 39.000 0.218 0.000 1.306 123 F HN -0.243 nan 8.300 nan 0.000 0.554 124 G N 0.473 109.319 108.800 0.077 0.000 2.535 124 G HA2 0.402 4.361 3.960 -0.001 0.000 0.282 124 G HA3 0.402 4.361 3.960 -0.001 0.000 0.282 124 G C 1.077 175.878 174.900 -0.165 0.000 1.350 124 G CA -0.030 45.069 45.100 -0.002 0.000 1.039 124 G HN 0.499 nan 8.290 nan 0.000 0.509 125 A N -0.006 122.741 122.820 -0.122 0.000 1.873 125 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 125 A C 2.058 179.545 177.584 -0.161 0.000 1.193 125 A CA 2.702 54.648 52.037 -0.151 0.000 0.629 125 A CB -0.970 17.978 19.000 -0.087 0.000 0.826 125 A HN 0.718 nan 8.150 nan 0.000 0.447 126 D N 0.526 120.859 120.400 -0.111 0.000 2.087 126 D HA -0.080 4.560 4.640 -0.001 0.000 0.192 126 D C 1.861 178.090 176.300 -0.120 0.000 0.993 126 D CA 1.770 55.713 54.000 -0.095 0.000 0.828 126 D CB -0.939 39.826 40.800 -0.058 0.000 0.968 126 D HN 0.439 nan 8.370 nan 0.000 0.448 127 A N -0.200 122.550 122.820 -0.117 0.000 1.972 127 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 127 A C 2.247 179.672 177.584 -0.264 0.000 1.169 127 A CA 1.840 53.826 52.037 -0.085 0.000 0.635 127 A CB -0.880 18.142 19.000 0.035 0.000 0.810 127 A HN 0.348 nan 8.150 nan 0.000 0.446 128 Q N -0.978 118.485 119.800 -0.562 0.000 2.123 128 Q HA -0.067 4.273 4.340 -0.001 0.000 0.199 128 Q C 2.099 177.927 176.000 -0.287 0.000 0.966 128 Q CA 1.151 56.490 55.803 -0.773 0.000 0.845 128 Q CB -0.361 27.910 28.738 -0.778 0.000 0.907 128 Q HN 0.644 nan 8.270 nan 0.000 0.439 129 G N 0.093 108.768 108.800 -0.209 0.000 2.402 129 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.216 129 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.216 129 G C 1.410 176.248 174.900 -0.104 0.000 1.162 129 G CA 0.740 45.765 45.100 -0.125 0.000 0.777 129 G HN 0.447 nan 8.290 nan 0.000 0.539 130 A N 0.437 123.191 122.820 -0.111 0.000 1.902 130 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 130 A C 2.321 179.849 177.584 -0.093 0.000 1.181 130 A CA 2.187 54.150 52.037 -0.124 0.000 0.623 130 A CB -0.346 18.594 19.000 -0.100 0.000 0.818 130 A HN 0.420 nan 8.150 nan 0.000 0.443 131 M N -0.076 119.531 119.600 0.012 0.000 2.175 131 M HA -0.070 4.410 4.480 -0.001 0.000 0.264 131 M C 1.628 177.975 176.300 0.078 0.000 1.063 131 M CA 2.007 57.375 55.300 0.113 0.000 1.119 131 M CB -0.557 32.251 32.600 0.346 0.000 1.377 131 M HN 0.459 nan 8.290 nan 0.000 0.415 132 N N -0.012 118.715 118.700 0.046 0.000 2.069 132 N HA -0.162 4.578 4.740 -0.001 0.000 0.191 132 N C 1.449 176.965 175.510 0.011 0.000 1.031 132 N CA 1.696 54.770 53.050 0.040 0.000 0.852 132 N CB 0.000 38.494 38.487 0.011 0.000 1.018 132 N HN 0.387 nan 8.380 nan 0.000 0.423 133 K N -0.071 120.302 120.400 -0.045 0.000 2.009 133 K HA -0.087 4.232 4.320 -0.001 0.000 0.210 133 K C 2.069 178.630 176.600 -0.066 0.000 1.049 133 K CA 1.337 57.580 56.287 -0.074 0.000 0.929 133 K CB -0.262 32.146 32.500 -0.154 0.000 0.714 133 K HN 0.207 nan 8.250 nan 0.000 0.440 134 A N 1.478 124.225 122.820 -0.122 0.000 1.908 134 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 134 A C 2.133 179.768 177.584 0.085 0.000 1.181 134 A CA 1.338 53.331 52.037 -0.072 0.000 0.627 134 A CB -0.680 18.251 19.000 -0.116 0.000 0.818 134 A HN 0.178 nan 8.150 nan 0.000 0.445 135 L N -1.106 120.162 121.223 0.075 0.000 2.201 135 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 135 L C 2.586 179.574 176.870 0.195 0.000 1.105 135 L CA 1.459 56.383 54.840 0.140 0.000 0.775 135 L CB -0.421 41.714 42.059 0.128 0.000 0.913 135 L HN 0.530 nan 8.230 nan 0.000 0.440 136 E N 0.312 120.582 120.200 0.116 0.000 2.046 136 E HA -0.237 4.112 4.350 -0.001 0.000 0.190 136 E C 2.166 178.823 176.600 0.094 0.000 0.982 136 E CA 0.846 57.298 56.400 0.087 0.000 0.800 136 E CB 0.040 29.767 29.700 0.044 0.000 0.756 136 E HN 0.265 nan 8.360 nan 0.000 0.449 137 L N 0.683 121.980 121.223 0.123 0.000 2.012 137 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 137 L C 2.132 179.132 176.870 0.217 0.000 1.073 137 L CA 1.779 56.722 54.840 0.171 0.000 0.748 137 L CB -0.785 41.407 42.059 0.222 0.000 0.891 137 L HN 0.194 nan 8.230 nan 0.000 0.431 138 F N 0.664 120.647 119.950 0.056 0.000 2.065 138 F HA -0.248 4.278 4.527 -0.003 0.000 0.298 138 F C 2.552 178.306 175.800 -0.077 0.000 1.112 138 F CA 1.996 59.956 58.000 -0.067 0.000 1.212 138 F CB -0.412 38.540 39.000 -0.079 0.000 0.975 138 F HN 0.047 nan 8.300 nan 0.000 0.476 139 R N 0.305 120.727 120.500 -0.130 0.000 2.096 139 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 139 R C 2.478 178.627 176.300 -0.251 0.000 1.127 139 R CA 1.745 57.674 56.100 -0.285 0.000 0.968 139 R CB -0.767 29.481 30.300 -0.086 0.000 0.861 139 R HN 0.398 nan 8.270 nan 0.000 0.440 140 K N 1.250 121.577 120.400 -0.121 0.000 2.103 140 K HA -0.129 4.190 4.320 -0.001 0.000 0.204 140 K C 1.608 178.148 176.600 -0.100 0.000 1.052 140 K CA 1.811 58.047 56.287 -0.085 0.000 0.945 140 K CB -0.530 31.957 32.500 -0.022 0.000 0.722 140 K HN 0.080 nan 8.250 nan 0.000 0.443 141 D N 0.249 120.597 120.400 -0.087 0.000 2.097 141 D HA -0.054 4.586 4.640 -0.001 0.000 0.197 141 D C 1.788 177.988 176.300 -0.165 0.000 0.984 141 D CA 0.691 54.658 54.000 -0.054 0.000 0.826 141 D CB -0.071 40.785 40.800 0.092 0.000 0.973 141 D HN 0.266 nan 8.370 nan 0.000 0.460 142 I N 0.975 121.334 120.570 -0.352 0.000 2.226 142 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 142 I C 2.127 177.948 176.117 -0.494 0.000 1.100 142 I CA 0.863 61.871 61.300 -0.486 0.000 1.374 142 I CB -0.539 36.989 38.000 -0.786 0.000 1.057 142 I HN -0.122 nan 8.210 nan 0.000 0.413 143 A N 0.735 123.308 122.820 -0.412 0.000 1.883 143 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 143 A C 2.532 180.068 177.584 -0.080 0.000 1.186 143 A CA 2.119 53.999 52.037 -0.262 0.000 0.624 143 A CB -0.910 17.984 19.000 -0.176 0.000 0.822 143 A HN 0.494 nan 8.150 nan 0.000 0.444 144 A N -0.686 122.091 122.820 -0.073 0.000 1.902 144 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 144 A C 2.250 179.850 177.584 0.026 0.000 1.181 144 A CA 2.180 54.208 52.037 -0.015 0.000 0.623 144 A CB -0.564 18.424 19.000 -0.019 0.000 0.818 144 A HN 0.366 nan 8.150 nan 0.000 0.443 145 K N -1.441 118.972 120.400 0.022 0.000 2.097 145 K HA -0.093 4.227 4.320 -0.001 0.000 0.206 145 K C 1.987 178.698 176.600 0.184 0.000 1.049 145 K CA 1.297 57.629 56.287 0.074 0.000 0.933 145 K CB -0.865 31.667 32.500 0.053 0.000 0.717 145 K HN 0.710 nan 8.250 nan 0.000 0.442 146 Y N 1.398 121.701 120.300 0.006 0.000 2.145 146 Y HA -0.106 4.444 4.550 0.000 0.000 0.286 146 Y C 2.162 178.089 175.900 0.045 0.000 1.145 146 Y CA 0.954 59.090 58.100 0.059 0.000 1.148 146 Y CB -0.578 37.931 38.460 0.082 0.000 0.981 146 Y HN 0.192 nan 8.280 nan 0.000 0.507 147 K N 0.195 120.695 120.400 0.167 0.000 2.057 147 K HA -0.231 4.088 4.320 -0.001 0.000 0.207 147 K C 1.973 178.604 176.600 0.053 0.000 1.049 147 K CA 1.668 57.997 56.287 0.070 0.000 0.931 147 K CB -0.325 32.195 32.500 0.033 0.000 0.714 147 K HN 0.487 nan 8.250 nan 0.000 0.440 148 E N 1.297 121.531 120.200 0.057 0.000 2.331 148 E HA -0.197 4.153 4.350 -0.001 0.000 0.199 148 E C 1.264 177.885 176.600 0.035 0.000 1.008 148 E CA 0.990 57.413 56.400 0.039 0.000 0.843 148 E CB -0.091 29.629 29.700 0.033 0.000 0.761 148 E HN 0.315 nan 8.360 nan 0.000 0.507 149 L N -0.422 120.830 121.223 0.048 0.000 2.728 149 L HA 0.375 4.714 4.340 -0.001 0.000 0.238 149 L C 1.265 178.147 176.870 0.020 0.000 1.143 149 L CA 0.182 55.038 54.840 0.026 0.000 0.937 149 L CB 0.669 42.739 42.059 0.018 0.000 1.225 149 L HN 0.386 nan 8.230 nan 0.000 0.507 150 G N -0.208 108.611 108.800 0.032 0.000 2.157 150 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.248 150 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.248 150 G C 0.368 175.304 174.900 0.060 0.000 0.979 150 G CA 0.591 45.707 45.100 0.026 0.000 0.650 150 G HN 0.353 nan 8.290 nan 0.000 0.529 151 Y N 0.964 121.204 120.300 -0.101 0.000 2.447 151 Y HA 0.443 4.993 4.550 -0.000 0.000 0.286 151 Y C 0.996 176.838 175.900 -0.096 0.000 1.153 151 Y CA 2.008 60.011 58.100 -0.161 0.000 1.241 151 Y CB 0.534 38.780 38.460 -0.357 0.000 1.284 151 Y HN 0.956 nan 8.280 nan 0.000 0.520 152 Q N 0.000 119.721 119.800 -0.131 0.000 2.315 152 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 152 Q CA 0.000 55.708 55.803 -0.159 0.000 1.022 152 Q CB 0.000 28.497 28.738 -0.402 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481