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 1aj6_1_A DATA FIRST_RESID 12 DATA SEQUENCE VLKGLDAVRK RPGMYIGDTD DGTGLHHMVF EVVDNAIDEA LAGHCKEIIV DATA SEQUENCE TIHADNSVSV QDDGRGIPTG IXXXXXVSAA EVIMTVLHAG GKFXXXXXXX DATA SEQUENCE SGGLHGVGVS VVNALSQKLE LVIQHEGKIH RQIYEHGVPQ APLAVTGETE DATA SEQUENCE KTGTMVRFWP SLETFTNVTE FEYEILAKRL RELSFLNSGV SIRLRDKRDG DATA SEQUENCE KEDHFH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.085 176.094 -0.016 0.000 1.182 12 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 12 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 13 L N 0.257 121.475 121.223 -0.009 0.000 2.179 13 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 13 L C 2.791 179.650 176.870 -0.018 0.000 1.096 13 L CA 2.243 57.078 54.840 -0.008 0.000 0.779 13 L CB -0.559 41.499 42.059 -0.003 0.000 0.922 13 L HN 1.078 nan 8.230 nan 0.000 0.443 14 K N 0.237 120.627 120.400 -0.016 0.000 2.057 14 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 14 K C 2.057 178.642 176.600 -0.026 0.000 1.050 14 K CA 1.203 57.481 56.287 -0.016 0.000 0.935 14 K CB -1.738 30.758 32.500 -0.006 0.000 0.715 14 K HN 0.464 nan 8.250 nan 0.000 0.439 15 G N 1.363 110.145 108.800 -0.031 0.000 2.547 15 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.221 15 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.221 15 G C 1.763 176.610 174.900 -0.088 0.000 1.140 15 G CA 1.454 46.523 45.100 -0.052 0.000 0.760 15 G HN 0.455 nan 8.290 nan 0.000 0.583 16 L N 0.479 121.654 121.223 -0.080 0.000 2.072 16 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 16 L C 2.420 179.235 176.870 -0.093 0.000 1.079 16 L CA 1.365 56.147 54.840 -0.096 0.000 0.752 16 L CB -0.444 41.581 42.059 -0.057 0.000 0.906 16 L HN -0.013 nan 8.230 nan 0.000 0.436 17 D N 0.558 120.922 120.400 -0.061 0.000 2.123 17 D HA -0.204 4.435 4.640 -0.000 0.000 0.196 17 D C 2.314 178.585 176.300 -0.049 0.000 0.992 17 D CA 1.665 55.635 54.000 -0.049 0.000 0.833 17 D CB -0.192 40.590 40.800 -0.030 0.000 0.954 17 D HN 0.336 nan 8.370 nan 0.000 0.455 18 A N 0.603 123.396 122.820 -0.045 0.000 1.908 18 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 18 A C 2.564 180.106 177.584 -0.070 0.000 1.181 18 A CA 1.532 53.562 52.037 -0.012 0.000 0.627 18 A CB -0.755 18.264 19.000 0.032 0.000 0.818 18 A HN 0.166 nan 8.150 nan 0.000 0.445 19 V N -0.203 119.556 119.914 -0.257 0.000 2.270 19 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 19 V C 2.594 178.570 176.094 -0.197 0.000 1.043 19 V CA 2.179 64.191 62.300 -0.480 0.000 1.014 19 V CB -0.841 30.637 31.823 -0.575 0.000 0.645 19 V HN 0.518 nan 8.190 nan 0.000 0.447 20 R N 0.055 120.476 120.500 -0.132 0.000 2.105 20 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 20 R C 2.417 178.685 176.300 -0.054 0.000 1.135 20 R CA 1.762 57.813 56.100 -0.082 0.000 0.967 20 R CB -0.351 29.908 30.300 -0.068 0.000 0.861 20 R HN 0.481 nan 8.270 nan 0.000 0.442 21 K N 1.010 121.391 120.400 -0.031 0.000 2.063 21 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 21 K C 0.424 177.039 176.600 0.024 0.000 1.048 21 K CA 1.464 57.750 56.287 -0.002 0.000 0.928 21 K CB 0.207 32.716 32.500 0.014 0.000 0.713 21 K HN 0.056 nan 8.250 nan 0.000 0.442 22 R N -0.394 120.153 120.500 0.079 0.000 2.795 22 R HA 0.179 4.519 4.340 -0.000 0.000 0.320 22 R C -2.255 174.158 176.300 0.188 0.000 1.223 22 R CA -1.298 54.871 56.100 0.115 0.000 1.305 22 R CB 1.043 31.422 30.300 0.131 0.000 1.318 22 R HN 0.161 nan 8.270 nan 0.000 0.636 23 P HA -0.275 nan 4.420 nan 0.000 0.217 23 P C 1.572 178.947 177.300 0.125 0.000 1.162 23 P CA 2.103 65.244 63.100 0.069 0.000 0.901 23 P CB 0.094 31.724 31.700 -0.116 0.000 0.793 24 G N -0.719 108.112 108.800 0.051 0.000 2.507 24 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.221 24 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.221 24 G C 1.463 176.393 174.900 0.050 0.000 1.119 24 G CA 1.313 46.444 45.100 0.051 0.000 0.751 24 G HN 0.137 nan 8.290 nan 0.000 0.574 25 M N -0.561 119.051 119.600 0.021 0.000 2.229 25 M HA 0.076 4.556 4.480 -0.000 0.000 0.264 25 M C 2.147 178.288 176.300 -0.266 0.000 1.063 25 M CA 0.726 55.932 55.300 -0.156 0.000 1.114 25 M CB -0.960 31.464 32.600 -0.293 0.000 1.387 25 M HN 0.434 nan 8.290 nan 0.000 0.420 26 Y N -1.704 118.584 120.300 -0.019 0.000 2.343 26 Y HA 0.079 4.629 4.550 -0.000 0.000 0.294 26 Y C 2.147 178.045 175.900 -0.003 0.000 1.122 26 Y CA 0.470 58.542 58.100 -0.048 0.000 1.173 26 Y CB -0.275 38.151 38.460 -0.058 0.000 1.077 26 Y HN 0.044 nan 8.280 nan 0.000 0.542 27 I N -0.766 119.922 120.570 0.197 0.000 3.854 27 I HA 0.384 4.554 4.170 -0.000 0.000 0.312 27 I C 0.906 177.225 176.117 0.336 0.000 1.273 27 I CA 0.924 62.339 61.300 0.191 0.000 1.298 27 I CB -0.111 37.972 38.000 0.137 0.000 1.071 27 I HN 0.233 nan 8.210 nan 0.000 0.428 28 G N 0.440 109.369 108.800 0.216 0.000 2.592 28 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.684 28 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.684 28 G C -0.756 174.235 174.900 0.152 0.000 1.291 28 G CA -0.319 44.889 45.100 0.181 0.000 0.891 28 G HN 0.184 nan 8.290 nan 0.000 0.544 29 D N 0.339 120.814 120.400 0.125 0.000 2.581 29 D HA 0.212 4.852 4.640 -0.000 0.000 0.238 29 D C 1.962 178.346 176.300 0.141 0.000 1.145 29 D CA 1.073 55.136 54.000 0.106 0.000 0.866 29 D CB 0.597 41.452 40.800 0.092 0.000 1.151 29 D HN 0.922 nan 8.370 nan 0.000 0.500 30 T N 0.050 114.658 114.554 0.090 0.000 3.169 30 T HA 0.011 4.361 4.350 -0.000 0.000 0.250 30 T C 0.897 175.676 174.700 0.131 0.000 1.111 30 T CA -0.051 62.108 62.100 0.099 0.000 1.010 30 T CB 0.368 69.156 68.868 -0.132 0.000 0.984 30 T HN 0.416 nan 8.240 nan 0.000 0.537 31 D N 1.192 121.657 120.400 0.109 0.000 2.473 31 D HA -0.036 4.604 4.640 -0.000 0.000 0.230 31 D C 0.672 177.029 176.300 0.095 0.000 1.097 31 D CA 0.568 54.622 54.000 0.090 0.000 0.861 31 D CB 0.463 41.297 40.800 0.056 0.000 1.114 31 D HN 0.516 nan 8.370 nan 0.000 0.500 32 D N -0.695 119.768 120.400 0.104 0.000 2.340 32 D HA 0.168 4.808 4.640 -0.000 0.000 0.217 32 D C 1.466 177.839 176.300 0.122 0.000 1.081 32 D CA 0.806 54.863 54.000 0.095 0.000 0.842 32 D CB 0.405 41.251 40.800 0.076 0.000 0.934 32 D HN 0.286 nan 8.370 nan 0.000 0.511 33 G N -0.352 108.546 108.800 0.164 0.000 2.234 33 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.235 33 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.235 33 G C 1.298 176.380 174.900 0.304 0.000 0.997 33 G CA 0.499 45.739 45.100 0.233 0.000 0.623 33 G HN 0.346 nan 8.290 nan 0.000 0.514 34 T N 1.044 115.735 114.554 0.227 0.000 2.555 34 T HA -0.015 4.335 4.350 -0.000 0.000 0.264 34 T C 2.559 177.436 174.700 0.295 0.000 1.083 34 T CA 2.691 64.932 62.100 0.235 0.000 1.179 34 T CB -1.013 67.959 68.868 0.173 0.000 0.863 34 T HN 1.143 nan 8.240 nan 0.000 0.412 35 G N 1.232 110.219 108.800 0.311 0.000 2.469 35 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 35 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 35 G C 1.577 176.667 174.900 0.316 0.000 1.150 35 G CA 1.046 46.386 45.100 0.400 0.000 0.763 35 G HN 0.418 nan 8.290 nan 0.000 0.561 36 L N -0.122 121.187 121.223 0.144 0.000 2.043 36 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 36 L C 2.642 179.372 176.870 -0.233 0.000 1.075 36 L CA 2.013 56.625 54.840 -0.380 0.000 0.752 36 L CB -0.401 41.363 42.059 -0.491 0.000 0.891 36 L HN 0.336 nan 8.230 nan 0.000 0.432 37 H N -2.436 116.622 119.070 -0.020 0.000 2.482 37 H HA -0.097 4.459 4.556 -0.000 0.000 0.286 37 H C 1.835 176.908 175.328 -0.424 0.000 1.017 37 H CA 1.244 57.189 56.048 -0.172 0.000 1.322 37 H CB -0.144 29.553 29.762 -0.108 0.000 1.426 37 H HN 0.633 nan 8.280 nan 0.000 0.546 38 H N 0.502 119.541 119.070 -0.052 0.000 2.456 38 H HA -0.073 4.483 4.556 -0.000 0.000 0.296 38 H C 2.002 177.317 175.328 -0.021 0.000 1.079 38 H CA 0.347 56.440 56.048 0.075 0.000 1.322 38 H CB 0.356 30.241 29.762 0.204 0.000 1.388 38 H HN 0.132 nan 8.280 nan 0.000 0.538 39 M N 0.319 119.873 119.600 -0.077 0.000 2.159 39 M HA -0.152 4.327 4.480 -0.000 0.000 0.263 39 M C 2.392 178.594 176.300 -0.164 0.000 1.063 39 M CA 0.763 55.943 55.300 -0.201 0.000 1.110 39 M CB -0.412 32.096 32.600 -0.152 0.000 1.374 39 M HN 0.233 nan 8.290 nan 0.000 0.411 40 V N 0.023 119.872 119.914 -0.108 0.000 2.307 40 V HA -0.249 3.870 4.120 -0.000 0.000 0.245 40 V C 2.215 178.295 176.094 -0.024 0.000 1.045 40 V CA 1.634 63.868 62.300 -0.111 0.000 1.024 40 V CB -0.920 30.712 31.823 -0.318 0.000 0.651 40 V HN 0.179 nan 8.190 nan 0.000 0.449 41 F N 0.964 121.007 119.950 0.155 0.000 2.171 41 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 41 F C 2.442 178.322 175.800 0.134 0.000 1.090 41 F CA 1.523 59.619 58.000 0.160 0.000 1.293 41 F CB -1.027 38.098 39.000 0.210 0.000 1.013 41 F HN 0.271 nan 8.300 nan 0.000 0.486 42 E N 0.842 121.198 120.200 0.260 0.000 2.051 42 E HA -0.140 4.209 4.350 -0.000 0.000 0.192 42 E C 2.150 178.785 176.600 0.058 0.000 0.991 42 E CA 1.499 57.969 56.400 0.117 0.000 0.799 42 E CB -0.523 29.155 29.700 -0.037 0.000 0.748 42 E HN 0.114 nan 8.360 nan 0.000 0.449 43 V N 0.158 120.079 119.914 0.010 0.000 2.287 43 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 43 V C 2.456 178.588 176.094 0.063 0.000 1.053 43 V CA 1.728 64.033 62.300 0.008 0.000 1.027 43 V CB -0.557 31.259 31.823 -0.011 0.000 0.646 43 V HN 0.229 nan 8.190 nan 0.000 0.447 44 V N 0.028 120.010 119.914 0.114 0.000 2.295 44 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 44 V C 2.305 178.466 176.094 0.112 0.000 1.049 44 V CA 2.218 64.595 62.300 0.128 0.000 1.024 44 V CB -0.752 31.187 31.823 0.193 0.000 0.648 44 V HN 0.530 nan 8.190 nan 0.000 0.447 45 D N 0.241 120.717 120.400 0.126 0.000 2.190 45 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 45 D C 2.003 178.345 176.300 0.070 0.000 0.992 45 D CA 1.230 55.289 54.000 0.099 0.000 0.854 45 D CB -0.360 40.499 40.800 0.099 0.000 0.936 45 D HN 0.425 nan 8.370 nan 0.000 0.462 46 N N 0.194 118.929 118.700 0.058 0.000 2.142 46 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 46 N C 1.640 177.181 175.510 0.052 0.000 1.023 46 N CA 1.309 54.385 53.050 0.044 0.000 0.852 46 N CB -0.380 38.123 38.487 0.027 0.000 0.998 46 N HN 0.131 nan 8.380 nan 0.000 0.424 47 A N 0.745 123.600 122.820 0.058 0.000 1.930 47 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 47 A C 2.195 179.820 177.584 0.068 0.000 1.175 47 A CA 0.794 52.867 52.037 0.061 0.000 0.627 47 A CB -0.603 18.434 19.000 0.063 0.000 0.815 47 A HN 0.222 nan 8.150 nan 0.000 0.443 48 I N -0.005 120.608 120.570 0.071 0.000 2.493 48 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 48 I C 2.691 178.846 176.117 0.063 0.000 1.160 48 I CA 1.432 62.773 61.300 0.068 0.000 1.445 48 I CB -0.710 37.332 38.000 0.070 0.000 1.086 48 I HN 0.568 nan 8.210 nan 0.000 0.433 49 D N 0.388 120.827 120.400 0.064 0.000 2.144 49 D HA -0.249 4.391 4.640 -0.000 0.000 0.200 49 D C 1.983 178.326 176.300 0.072 0.000 0.978 49 D CA 1.265 55.303 54.000 0.063 0.000 0.833 49 D CB -0.373 40.463 40.800 0.060 0.000 0.961 49 D HN 0.387 nan 8.370 nan 0.000 0.470 50 E N 0.017 120.265 120.200 0.080 0.000 2.204 50 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 50 E C 2.100 178.765 176.600 0.109 0.000 0.990 50 E CA 1.406 57.873 56.400 0.111 0.000 0.821 50 E CB -0.253 29.505 29.700 0.098 0.000 0.750 50 E HN 0.469 nan 8.360 nan 0.000 0.477 51 A N 0.133 122.999 122.820 0.076 0.000 1.872 51 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 51 A C 1.917 179.516 177.584 0.026 0.000 1.187 51 A CA 1.001 53.070 52.037 0.054 0.000 0.614 51 A CB -0.528 18.504 19.000 0.054 0.000 0.826 51 A HN 0.317 nan 8.150 nan 0.000 0.442 52 L N -0.276 120.966 121.223 0.032 0.000 2.265 52 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 52 L C 2.687 179.556 176.870 -0.001 0.000 1.117 52 L CA 1.568 56.418 54.840 0.016 0.000 0.782 52 L CB -1.324 40.752 42.059 0.029 0.000 0.914 52 L HN 0.444 nan 8.230 nan 0.000 0.441 53 A N -1.415 121.414 122.820 0.013 0.000 2.167 53 A HA 0.344 4.664 4.320 -0.000 0.000 0.214 53 A C 1.811 179.266 177.584 -0.215 0.000 1.151 53 A CA 0.956 52.989 52.037 -0.007 0.000 0.735 53 A CB -0.351 18.739 19.000 0.150 0.000 0.802 53 A HN 0.529 nan 8.150 nan 0.000 0.467 54 G N -1.944 106.731 108.800 -0.208 0.000 2.159 54 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.227 54 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.227 54 G C 0.434 175.116 174.900 -0.363 0.000 0.986 54 G CA 0.392 45.311 45.100 -0.302 0.000 0.651 54 G HN 0.680 nan 8.290 nan 0.000 0.523 55 H N -1.350 117.737 119.070 0.028 0.000 2.755 55 H HA 0.396 4.951 4.556 -0.000 0.000 0.273 55 H C 0.987 176.335 175.328 0.033 0.000 1.055 55 H CA 0.502 56.568 56.048 0.030 0.000 1.191 55 H CB 0.705 30.487 29.762 0.033 0.000 1.536 55 H HN 0.557 nan 8.280 nan 0.000 0.529 56 C N 1.069 120.442 119.300 0.121 0.000 2.547 56 C HA 0.431 4.891 4.460 -0.000 0.000 0.313 56 C C 1.024 176.053 174.990 0.065 0.000 1.191 56 C CA -0.322 58.751 59.018 0.092 0.000 1.474 56 C CB 1.845 29.639 27.740 0.089 0.000 2.081 56 C HN 0.232 nan 8.230 nan 0.000 0.476 57 K N 1.813 122.250 120.400 0.062 0.000 2.436 57 K HA 0.337 4.657 4.320 -0.000 0.000 0.198 57 K C 0.257 176.898 176.600 0.069 0.000 1.174 57 K CA 0.367 56.689 56.287 0.057 0.000 0.951 57 K CB 0.516 33.046 32.500 0.050 0.000 1.040 57 K HN 0.834 nan 8.250 nan 0.000 0.536 58 E N -0.210 120.029 120.200 0.065 0.000 2.292 58 E HA 0.490 4.840 4.350 -0.000 0.000 0.272 58 E C -1.557 175.079 176.600 0.061 0.000 0.881 58 E CA -0.473 55.969 56.400 0.070 0.000 0.754 58 E CB 1.694 31.428 29.700 0.056 0.000 1.201 58 E HN 0.108 nan 8.360 nan 0.000 0.425 59 I N 4.899 125.511 120.570 0.071 0.000 2.465 59 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 59 I C -0.565 175.581 176.117 0.048 0.000 1.014 59 I CA -0.709 60.629 61.300 0.062 0.000 1.093 59 I CB 1.673 39.721 38.000 0.079 0.000 1.267 59 I HN 0.415 nan 8.210 nan 0.000 0.431 60 I N 6.772 127.359 120.570 0.027 0.000 2.382 60 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 60 I C -0.692 175.423 176.117 -0.003 0.000 1.002 60 I CA -0.767 60.535 61.300 0.004 0.000 1.135 60 I CB 1.811 39.802 38.000 -0.015 0.000 1.288 60 I HN 0.162 nan 8.210 nan 0.000 0.448 61 V N 5.441 125.348 119.914 -0.012 0.000 2.347 61 V HA 0.393 4.513 4.120 -0.000 0.000 0.280 61 V C 0.068 176.114 176.094 -0.080 0.000 1.021 61 V CA -0.229 62.051 62.300 -0.034 0.000 0.847 61 V CB 1.566 33.386 31.823 -0.005 0.000 0.990 61 V HN 0.701 nan 8.190 nan 0.000 0.444 62 T N 6.433 120.916 114.554 -0.119 0.000 2.792 62 T HA 0.601 4.951 4.350 -0.000 0.000 0.280 62 T C -0.193 174.347 174.700 -0.267 0.000 0.990 62 T CA -0.232 61.751 62.100 -0.195 0.000 0.960 62 T CB 1.137 69.850 68.868 -0.258 0.000 0.939 62 T HN 0.375 nan 8.240 nan 0.000 0.439 63 I N 4.093 124.516 120.570 -0.244 0.000 2.315 63 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 63 I C 0.532 176.488 176.117 -0.268 0.000 1.006 63 I CA -0.769 60.393 61.300 -0.230 0.000 1.265 63 I CB 0.574 38.521 38.000 -0.088 0.000 1.387 63 I HN 0.479 nan 8.210 nan 0.000 0.475 64 H N 4.617 123.580 119.070 -0.178 0.000 2.481 64 H HA 0.254 4.810 4.556 -0.000 0.000 0.339 64 H C 0.597 175.892 175.328 -0.055 0.000 1.131 64 H CA -0.345 55.629 56.048 -0.124 0.000 1.301 64 H CB 2.031 31.677 29.762 -0.194 0.000 1.476 64 H HN 0.744 nan 8.280 nan 0.000 0.529 65 A N 2.118 124.987 122.820 0.083 0.000 2.239 65 A HA -0.116 4.203 4.320 -0.000 0.000 0.209 65 A C 1.020 178.658 177.584 0.090 0.000 1.171 65 A CA 0.832 52.909 52.037 0.066 0.000 0.768 65 A CB -0.277 18.750 19.000 0.045 0.000 0.790 65 A HN 0.674 nan 8.150 nan 0.000 0.478 66 D N -1.744 118.730 120.400 0.123 0.000 2.342 66 D HA 0.018 4.658 4.640 -0.000 0.000 0.221 66 D C 0.290 176.674 176.300 0.140 0.000 1.101 66 D CA -0.163 53.927 54.000 0.150 0.000 0.837 66 D CB -0.856 40.085 40.800 0.234 0.000 0.938 66 D HN 0.187 nan 8.370 nan 0.000 0.508 67 N N 0.133 118.894 118.700 0.102 0.000 2.756 67 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 67 N C -1.294 174.265 175.510 0.081 0.000 1.062 67 N CA 0.932 54.057 53.050 0.125 0.000 0.696 67 N CB -1.362 37.163 38.487 0.062 0.000 0.946 67 N HN 0.444 nan 8.380 nan 0.000 0.548 68 S N -1.973 113.630 115.700 -0.161 0.000 2.542 68 S HA 0.827 5.297 4.470 -0.000 0.000 0.293 68 S C -0.359 173.848 174.600 -0.655 0.000 1.089 68 S CA -0.669 57.122 58.200 -0.681 0.000 0.961 68 S CB 2.662 64.951 63.200 -1.520 0.000 1.062 68 S HN 0.118 nan 8.310 nan 0.000 0.483 69 V N 2.587 121.878 119.914 -1.038 0.000 2.604 69 V HA 0.780 4.900 4.120 -0.000 0.000 0.305 69 V C -0.106 175.628 176.094 -0.599 0.000 1.043 69 V CA -0.532 61.256 62.300 -0.852 0.000 0.888 69 V CB 1.831 32.950 31.823 -1.173 0.000 0.995 69 V HN 1.147 nan 8.190 nan 0.000 0.429 70 S N 3.487 119.033 115.700 -0.257 0.000 2.513 70 S HA 0.864 5.334 4.470 -0.000 0.000 0.299 70 S C -1.026 173.544 174.600 -0.050 0.000 1.087 70 S CA -0.752 57.377 58.200 -0.118 0.000 1.012 70 S CB 1.980 65.159 63.200 -0.035 0.000 1.044 70 S HN 0.453 nan 8.310 nan 0.000 0.485 71 V N 2.505 122.419 119.914 -0.000 0.000 2.409 71 V HA 0.506 4.626 4.120 -0.000 0.000 0.290 71 V C -0.485 175.624 176.094 0.025 0.000 1.017 71 V CA -0.513 61.798 62.300 0.019 0.000 0.841 71 V CB 1.033 32.883 31.823 0.045 0.000 1.003 71 V HN 0.989 nan 8.190 nan 0.000 0.426 72 Q N 3.727 123.539 119.800 0.020 0.000 2.256 72 Q HA 0.622 4.962 4.340 -0.000 0.000 0.257 72 Q C -0.870 175.146 176.000 0.027 0.000 0.936 72 Q CA -0.329 55.487 55.803 0.021 0.000 0.903 72 Q CB 1.895 30.642 28.738 0.017 0.000 1.263 72 Q HN 0.962 nan 8.270 nan 0.000 0.440 73 D N 0.578 120.994 120.400 0.027 0.000 2.523 73 D HA 0.307 4.947 4.640 -0.000 0.000 0.236 73 D C -0.795 175.525 176.300 0.033 0.000 1.094 73 D CA -0.724 53.297 54.000 0.035 0.000 0.942 73 D CB 1.148 41.974 40.800 0.044 0.000 1.447 73 D HN 0.541 nan 8.370 nan 0.000 0.479 74 D N -0.465 119.960 120.400 0.042 0.000 2.559 74 D HA 0.256 4.896 4.640 -0.000 0.000 0.234 74 D C 0.882 177.218 176.300 0.060 0.000 1.226 74 D CA -0.589 53.438 54.000 0.045 0.000 0.830 74 D CB 0.034 40.860 40.800 0.044 0.000 1.028 74 D HN 0.473 nan 8.370 nan 0.000 0.492 75 G N 0.453 109.291 108.800 0.062 0.000 2.489 75 G HA2 0.081 4.041 3.960 -0.000 0.000 0.271 75 G HA3 0.081 4.041 3.960 -0.000 0.000 0.271 75 G C 0.893 175.826 174.900 0.054 0.000 1.427 75 G CA -0.776 44.373 45.100 0.082 0.000 1.057 75 G HN 0.077 nan 8.290 nan 0.000 0.532 76 R N -0.442 120.072 120.500 0.023 0.000 2.152 76 R HA 0.177 4.517 4.340 -0.000 0.000 0.232 76 R C 1.261 177.623 176.300 0.105 0.000 1.117 76 R CA 0.875 56.986 56.100 0.018 0.000 0.981 76 R CB -0.401 29.840 30.300 -0.098 0.000 0.870 76 R HN 0.989 nan 8.270 nan 0.000 0.451 77 G N 1.169 109.980 108.800 0.018 0.000 3.190 77 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 77 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 77 G C -0.295 174.589 174.900 -0.025 0.000 1.033 77 G CA -0.910 44.120 45.100 -0.115 0.000 0.797 77 G HN 0.145 nan 8.290 nan 0.000 0.567 78 I N 3.700 124.241 120.570 -0.048 0.000 2.752 78 I HA 0.050 4.219 4.170 -0.000 0.000 0.289 78 I C -1.372 174.785 176.117 0.066 0.000 1.197 78 I CA -0.999 60.304 61.300 0.005 0.000 1.432 78 I CB 0.400 38.394 38.000 -0.011 0.000 1.359 78 I HN 0.230 nan 8.210 nan 0.000 0.571 79 P HA -0.069 nan 4.420 nan 0.000 0.260 79 P C 0.777 178.103 177.300 0.044 0.000 1.172 79 P CA 0.394 63.546 63.100 0.086 0.000 0.760 79 P CB 0.487 32.196 31.700 0.014 0.000 0.773 80 T N 0.398 114.973 114.554 0.035 0.000 2.939 80 T HA 0.090 4.440 4.350 -0.000 0.000 0.254 80 T C 1.226 175.910 174.700 -0.027 0.000 1.041 80 T CA 0.472 62.528 62.100 -0.074 0.000 1.142 80 T CB -0.917 67.731 68.868 -0.367 0.000 0.874 80 T HN 0.434 nan 8.240 nan 0.000 0.452 81 G N 2.769 111.559 108.800 -0.017 0.000 2.825 81 G HA2 0.346 4.306 3.960 -0.000 0.000 0.241 81 G HA3 0.346 4.306 3.960 -0.000 0.000 0.241 81 G C 0.385 175.292 174.900 0.011 0.000 1.239 81 G CA -0.560 44.543 45.100 0.006 0.000 0.859 81 G HN 0.391 nan 8.290 nan 0.000 0.598 89 S N 3.031 118.753 115.700 0.037 0.000 2.593 89 S HA 0.604 5.074 4.470 -0.000 0.000 0.269 89 S C 1.374 175.992 174.600 0.031 0.000 1.334 89 S CA 0.179 58.398 58.200 0.033 0.000 1.015 89 S CB 1.749 64.972 63.200 0.038 0.000 0.912 89 S HN 1.678 nan 8.310 nan 0.000 0.541 90 A N 1.833 124.665 122.820 0.020 0.000 1.972 90 A HA 0.167 4.486 4.320 -0.000 0.000 0.219 90 A C 2.324 179.920 177.584 0.020 0.000 1.169 90 A CA 1.542 53.588 52.037 0.015 0.000 0.635 90 A CB -1.532 17.473 19.000 0.008 0.000 0.810 90 A HN 1.278 nan 8.150 nan 0.000 0.446 91 A N 0.008 122.844 122.820 0.027 0.000 1.902 91 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 91 A C 1.992 179.615 177.584 0.065 0.000 1.181 91 A CA 1.863 53.921 52.037 0.035 0.000 0.623 91 A CB -0.544 18.476 19.000 0.033 0.000 0.818 91 A HN 0.684 nan 8.150 nan 0.000 0.443 92 E N -0.146 120.113 120.200 0.098 0.000 2.085 92 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 92 E C 1.764 178.410 176.600 0.076 0.000 0.994 92 E CA 1.599 58.092 56.400 0.154 0.000 0.801 92 E CB -0.224 29.560 29.700 0.139 0.000 0.743 92 E HN 0.278 nan 8.360 nan 0.000 0.453 93 V N 1.345 121.283 119.914 0.040 0.000 2.295 93 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 93 V C 2.395 178.479 176.094 -0.017 0.000 1.049 93 V CA 1.450 63.755 62.300 0.009 0.000 1.024 93 V CB -0.436 31.391 31.823 0.006 0.000 0.648 93 V HN 0.418 nan 8.190 nan 0.000 0.447 94 I N -0.489 120.071 120.570 -0.017 0.000 2.286 94 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 94 I C 2.323 178.395 176.117 -0.075 0.000 1.115 94 I CA 1.701 62.979 61.300 -0.036 0.000 1.392 94 I CB -0.812 37.174 38.000 -0.023 0.000 1.065 94 I HN 0.322 nan 8.210 nan 0.000 0.418 95 M N -0.049 119.491 119.600 -0.099 0.000 2.492 95 M HA -0.034 4.446 4.480 -0.000 0.000 0.262 95 M C 1.750 177.912 176.300 -0.229 0.000 1.090 95 M CA 1.249 56.413 55.300 -0.227 0.000 1.110 95 M CB -1.087 31.264 32.600 -0.415 0.000 1.407 95 M HN 0.362 nan 8.290 nan 0.000 0.470 96 T N -3.643 110.838 114.554 -0.122 0.000 3.043 96 T HA 0.342 4.692 4.350 -0.000 0.000 0.272 96 T C 0.411 175.064 174.700 -0.079 0.000 0.990 96 T CA -0.229 61.818 62.100 -0.088 0.000 0.897 96 T CB 0.213 69.075 68.868 -0.010 0.000 1.111 96 T HN -0.002 nan 8.240 nan 0.000 0.529 97 V N 2.433 122.296 119.914 -0.085 0.000 2.495 97 V HA 0.416 4.536 4.120 -0.000 0.000 0.298 97 V C 0.067 176.065 176.094 -0.161 0.000 1.031 97 V CA -1.261 60.976 62.300 -0.105 0.000 0.871 97 V CB 2.084 33.860 31.823 -0.078 0.000 0.988 97 V HN 0.426 nan 8.190 nan 0.000 0.432 98 L N 5.943 127.017 121.223 -0.247 0.000 2.513 98 L HA 0.177 4.517 4.340 -0.000 0.000 0.272 98 L C 0.978 177.352 176.870 -0.826 0.000 1.187 98 L CA 0.049 54.626 54.840 -0.439 0.000 0.895 98 L CB 0.018 41.789 42.059 -0.479 0.000 1.147 98 L HN 1.183 nan 8.230 nan 0.000 0.483 99 H N 1.153 120.036 119.070 -0.311 0.000 2.355 99 H HA -0.200 4.356 4.556 -0.000 0.000 0.324 99 H C 0.313 175.502 175.328 -0.230 0.000 1.015 99 H CA 0.343 56.118 56.048 -0.455 0.000 1.101 99 H CB -2.076 27.076 29.762 -1.016 0.000 1.555 99 H HN 0.629 nan 8.280 nan 0.000 0.386 100 A N 0.894 123.669 122.820 -0.075 0.000 2.572 100 A HA 0.377 4.697 4.320 -0.000 0.000 0.256 100 A C 1.987 179.568 177.584 -0.004 0.000 1.041 100 A CA 1.206 53.222 52.037 -0.035 0.000 0.790 100 A CB -0.956 18.021 19.000 -0.038 0.000 0.947 100 A HN 2.147 nan 8.150 nan 0.000 0.518 101 G N 1.366 110.170 108.800 0.007 0.000 2.205 101 G HA2 0.044 4.003 3.960 -0.000 0.000 0.261 101 G HA3 0.044 4.003 3.960 -0.000 0.000 0.261 101 G C 1.081 175.976 174.900 -0.007 0.000 0.980 101 G CA 1.037 46.138 45.100 0.002 0.000 0.632 101 G HN 2.225 nan 8.290 nan 0.000 0.533 102 G N -1.581 107.212 108.800 -0.011 0.000 3.137 102 G HA2 1.007 4.967 3.960 -0.000 0.000 0.196 102 G HA3 1.007 4.967 3.960 -0.000 0.000 0.196 102 G C -0.602 174.146 174.900 -0.254 0.000 1.135 102 G CA 1.057 46.108 45.100 -0.081 0.000 0.803 102 G HN 1.469 nan 8.290 nan 0.000 0.619 103 K N -1.144 119.050 120.400 -0.343 0.000 2.533 103 K HA 0.740 5.060 4.320 -0.000 0.000 0.272 103 K C -1.325 175.060 176.600 -0.358 0.000 0.985 103 K CA -0.871 55.053 56.287 -0.603 0.000 0.876 103 K CB 1.293 33.598 32.500 -0.325 0.000 1.452 103 K HN 0.362 nan 8.250 nan 0.000 0.439 113 G N 0.752 109.570 108.800 0.030 0.000 3.044 113 G HA2 0.526 4.486 3.960 -0.000 0.000 0.223 113 G HA3 0.526 4.486 3.960 -0.000 0.000 0.223 113 G C 1.058 176.007 174.900 0.081 0.000 1.123 113 G CA 0.423 45.539 45.100 0.026 0.000 0.765 113 G HN 1.289 nan 8.290 nan 0.000 0.546 114 G N -0.155 108.693 108.800 0.081 0.000 2.553 114 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 114 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 114 G C -0.263 174.676 174.900 0.064 0.000 1.277 114 G CA -0.218 44.942 45.100 0.100 0.000 0.910 114 G HN 0.562 nan 8.290 nan 0.000 0.576 115 L N 0.440 121.706 121.223 0.071 0.000 2.357 115 L HA 0.571 4.911 4.340 -0.000 0.000 0.273 115 L C 0.717 177.657 176.870 0.116 0.000 1.080 115 L CA -0.870 53.958 54.840 -0.021 0.000 0.803 115 L CB 1.506 43.396 42.059 -0.282 0.000 1.174 115 L HN 0.800 nan 8.230 nan 0.000 0.443 116 H N 1.537 120.597 119.070 -0.016 0.000 2.511 116 H HA 0.349 4.905 4.556 -0.000 0.000 0.346 116 H C 0.798 176.167 175.328 0.067 0.000 1.128 116 H CA 0.082 56.155 56.048 0.041 0.000 1.342 116 H CB 1.348 31.116 29.762 0.011 0.000 1.470 116 H HN 0.697 nan 8.280 nan 0.000 0.546 117 G N 3.596 112.067 108.800 -0.548 0.000 2.356 117 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.296 117 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.296 117 G C 1.056 175.980 174.900 0.040 0.000 1.022 117 G CA 0.801 45.759 45.100 -0.237 0.000 0.961 117 G HN 0.856 nan 8.290 nan 0.000 0.510 118 V N -2.333 117.572 119.914 -0.016 0.000 3.026 118 V HA 0.387 4.507 4.120 -0.000 0.000 0.265 118 V C 1.786 178.029 176.094 0.249 0.000 1.121 118 V CA 0.911 63.194 62.300 -0.029 0.000 1.142 118 V CB -1.336 30.442 31.823 -0.075 0.000 0.730 118 V HN 2.391 nan 8.190 nan 0.000 0.503 119 G N -0.900 107.988 108.800 0.146 0.000 2.719 119 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.686 119 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.686 119 G C -0.063 174.829 174.900 -0.013 0.000 1.201 119 G CA -0.180 44.977 45.100 0.096 0.000 0.768 119 G HN 0.808 nan 8.290 nan 0.000 0.629 120 V N 1.516 121.399 119.914 -0.051 0.000 2.913 120 V HA -0.088 4.032 4.120 -0.000 0.000 0.260 120 V C 2.738 178.742 176.094 -0.150 0.000 1.098 120 V CA 3.257 65.486 62.300 -0.118 0.000 1.121 120 V CB -0.491 31.265 31.823 -0.111 0.000 0.714 120 V HN 1.634 nan 8.190 nan 0.000 0.487 121 S N -0.812 114.818 115.700 -0.116 0.000 2.399 121 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 121 S C 1.850 176.366 174.600 -0.140 0.000 1.022 121 S CA 1.566 59.682 58.200 -0.140 0.000 0.983 121 S CB -0.381 62.749 63.200 -0.116 0.000 0.803 121 S HN 0.421 nan 8.310 nan 0.000 0.480 122 V N 1.535 121.380 119.914 -0.115 0.000 2.453 122 V HA -0.072 4.048 4.120 -0.000 0.000 0.247 122 V C 2.549 178.556 176.094 -0.145 0.000 1.048 122 V CA 1.240 63.460 62.300 -0.133 0.000 1.049 122 V CB -0.574 31.195 31.823 -0.091 0.000 0.672 122 V HN 0.432 nan 8.190 nan 0.000 0.457 123 V N 0.587 120.383 119.914 -0.197 0.000 2.427 123 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 123 V C 2.391 178.344 176.094 -0.235 0.000 1.051 123 V CA 2.156 64.281 62.300 -0.293 0.000 1.048 123 V CB -0.857 30.674 31.823 -0.486 0.000 0.666 123 V HN 0.593 nan 8.190 nan 0.000 0.456 124 N N 0.996 119.572 118.700 -0.207 0.000 2.069 124 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 124 N C 1.789 177.257 175.510 -0.070 0.000 1.031 124 N CA 1.934 54.887 53.050 -0.163 0.000 0.852 124 N CB -0.389 37.933 38.487 -0.275 0.000 1.018 124 N HN 0.411 nan 8.380 nan 0.000 0.423 125 A N 0.292 123.066 122.820 -0.075 0.000 1.972 125 A HA -0.019 4.300 4.320 -0.000 0.000 0.219 125 A C 1.930 179.539 177.584 0.041 0.000 1.169 125 A CA 0.923 52.946 52.037 -0.024 0.000 0.635 125 A CB -0.521 18.429 19.000 -0.084 0.000 0.810 125 A HN 0.374 nan 8.150 nan 0.000 0.446 126 L N -0.099 121.147 121.223 0.039 0.000 2.653 126 L HA 0.165 4.504 4.340 -0.000 0.000 0.232 126 L C -0.002 177.016 176.870 0.246 0.000 1.169 126 L CA -0.232 54.686 54.840 0.131 0.000 0.951 126 L CB 0.046 42.185 42.059 0.134 0.000 1.181 126 L HN 0.089 nan 8.230 nan 0.000 0.460 127 S N -0.210 115.589 115.700 0.166 0.000 2.449 127 S HA 0.349 4.819 4.470 -0.000 0.000 0.310 127 S C 1.042 175.650 174.600 0.013 0.000 1.096 127 S CA -0.097 58.220 58.200 0.196 0.000 1.095 127 S CB 1.929 65.257 63.200 0.212 0.000 1.007 127 S HN 0.354 nan 8.310 nan 0.000 0.474 128 Q N 2.658 122.441 119.800 -0.027 0.000 2.170 128 Q HA 0.012 4.352 4.340 -0.000 0.000 0.203 128 Q C 0.764 176.623 176.000 -0.235 0.000 0.976 128 Q CA 1.829 57.416 55.803 -0.360 0.000 0.858 128 Q CB -0.367 28.306 28.738 -0.108 0.000 0.907 128 Q HN 0.658 nan 8.270 nan 0.000 0.433 129 K N -1.991 118.438 120.400 0.047 0.000 2.542 129 K HA 0.688 5.008 4.320 -0.000 0.000 0.259 129 K C -2.093 174.760 176.600 0.423 0.000 0.932 129 K CA -0.586 55.755 56.287 0.091 0.000 0.820 129 K CB 1.836 34.201 32.500 -0.224 0.000 1.345 129 K HN 0.297 nan 8.250 nan 0.000 0.432 130 L N 2.301 123.744 121.223 0.368 0.000 2.436 130 L HA 0.547 4.887 4.340 -0.000 0.000 0.268 130 L C -1.525 175.607 176.870 0.436 0.000 0.974 130 L CA -0.269 54.837 54.840 0.444 0.000 0.826 130 L CB 1.867 44.083 42.059 0.263 0.000 1.291 130 L HN 0.869 nan 8.230 nan 0.000 0.406 131 E N 4.565 125.027 120.200 0.436 0.000 2.176 131 E HA 0.430 4.780 4.350 -0.000 0.000 0.267 131 E C -1.937 174.807 176.600 0.239 0.000 0.893 131 E CA -0.857 55.735 56.400 0.321 0.000 0.761 131 E CB 2.080 31.980 29.700 0.334 0.000 1.133 131 E HN 0.560 nan 8.360 nan 0.000 0.409 132 L N 5.327 126.685 121.223 0.225 0.000 2.325 132 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 132 L C -1.747 175.191 176.870 0.114 0.000 1.004 132 L CA -0.638 54.308 54.840 0.176 0.000 0.823 132 L CB 1.680 43.891 42.059 0.253 0.000 1.236 132 L HN 0.372 nan 8.230 nan 0.000 0.415 133 V N 6.892 126.852 119.914 0.077 0.000 2.443 133 V HA 0.516 4.636 4.120 -0.000 0.000 0.293 133 V C -0.228 175.879 176.094 0.020 0.000 1.021 133 V CA -0.373 61.960 62.300 0.055 0.000 0.848 133 V CB 1.517 33.369 31.823 0.049 0.000 0.998 133 V HN 0.639 nan 8.190 nan 0.000 0.424 134 I N 4.384 124.960 120.570 0.010 0.000 2.465 134 I HA 0.507 4.677 4.170 -0.000 0.000 0.291 134 I C -0.383 175.683 176.117 -0.086 0.000 1.014 134 I CA -0.348 60.894 61.300 -0.096 0.000 1.093 134 I CB 2.157 40.027 38.000 -0.217 0.000 1.267 134 I HN 0.586 nan 8.210 nan 0.000 0.431 135 Q N 6.439 126.154 119.800 -0.142 0.000 2.330 135 Q HA 0.601 4.941 4.340 -0.000 0.000 0.269 135 Q C -1.196 174.785 176.000 -0.032 0.000 1.022 135 Q CA -0.780 55.003 55.803 -0.033 0.000 0.796 135 Q CB 2.174 30.924 28.738 0.020 0.000 1.271 135 Q HN 0.756 nan 8.270 nan 0.000 0.450 136 H N -0.901 118.223 119.070 0.089 0.000 2.961 136 H HA 0.154 4.709 4.556 -0.000 0.000 0.278 136 H C -0.936 174.435 175.328 0.072 0.000 1.338 136 H CA -0.974 55.105 56.048 0.052 0.000 1.373 136 H CB 0.769 30.537 29.762 0.010 0.000 1.915 136 H HN 0.671 nan 8.280 nan 0.000 0.500 137 E N 0.480 120.760 120.200 0.133 0.000 2.637 137 E HA -0.209 4.141 4.350 -0.000 0.000 0.265 137 E C 1.052 177.708 176.600 0.094 0.000 1.073 137 E CA 1.347 57.781 56.400 0.057 0.000 0.778 137 E CB -1.541 28.142 29.700 -0.029 0.000 1.362 137 E HN 1.267 nan 8.360 nan 0.000 0.413 138 G N -0.398 108.461 108.800 0.099 0.000 2.153 138 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.252 138 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.252 138 G C 0.132 175.074 174.900 0.069 0.000 0.994 138 G CA 1.112 46.255 45.100 0.070 0.000 0.698 138 G HN 0.267 nan 8.290 nan 0.000 0.521 139 K N -0.884 119.587 120.400 0.119 0.000 2.444 139 K HA 0.818 5.138 4.320 -0.000 0.000 0.252 139 K C -0.052 176.593 176.600 0.074 0.000 0.993 139 K CA -0.894 55.425 56.287 0.054 0.000 0.847 139 K CB 1.817 34.321 32.500 0.006 0.000 1.340 139 K HN 0.111 nan 8.250 nan 0.000 0.446 140 I N 2.063 122.596 120.570 -0.062 0.000 2.465 140 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 140 I C -0.637 175.384 176.117 -0.161 0.000 1.014 140 I CA -0.731 60.559 61.300 -0.015 0.000 1.093 140 I CB 1.413 39.405 38.000 -0.014 0.000 1.267 140 I HN 0.467 nan 8.210 nan 0.000 0.431 141 H N 5.663 124.732 119.070 -0.002 0.000 2.600 141 H HA 0.582 5.138 4.556 -0.000 0.000 0.357 141 H C -0.946 174.382 175.328 -0.000 0.000 1.106 141 H CA -0.823 55.227 56.048 0.003 0.000 1.193 141 H CB 3.287 33.054 29.762 0.009 0.000 1.594 141 H HN 0.456 nan 8.280 nan 0.000 0.526 142 R N 1.665 122.229 120.500 0.107 0.000 2.740 142 R HA 0.316 4.655 4.340 -0.000 0.000 0.273 142 R C -1.669 174.650 176.300 0.031 0.000 0.998 142 R CA -0.561 55.579 56.100 0.067 0.000 0.900 142 R CB 3.187 33.510 30.300 0.038 0.000 1.223 142 R HN 0.801 nan 8.270 nan 0.000 0.466 143 Q N 3.303 123.110 119.800 0.011 0.000 2.386 143 Q HA 0.388 4.728 4.340 -0.000 0.000 0.274 143 Q C -1.630 174.290 176.000 -0.133 0.000 1.011 143 Q CA -0.765 54.971 55.803 -0.111 0.000 0.867 143 Q CB 1.895 30.529 28.738 -0.174 0.000 1.409 143 Q HN 0.448 nan 8.270 nan 0.000 0.395 144 I N 3.570 123.991 120.570 -0.247 0.000 2.433 144 I HA 0.431 4.600 4.170 -0.000 0.000 0.292 144 I C -1.032 174.914 176.117 -0.284 0.000 1.001 144 I CA -0.502 60.713 61.300 -0.142 0.000 1.119 144 I CB 1.013 38.961 38.000 -0.088 0.000 1.289 144 I HN 0.644 nan 8.210 nan 0.000 0.438 145 Y N 3.289 123.605 120.300 0.027 0.000 2.562 145 Y HA 0.533 5.083 4.550 -0.000 0.000 0.343 145 Y C 0.045 175.948 175.900 0.005 0.000 1.025 145 Y CA -0.960 57.153 58.100 0.021 0.000 1.082 145 Y CB 1.703 40.183 38.460 0.034 0.000 1.264 145 Y HN 0.416 nan 8.280 nan 0.000 0.478 146 E N 0.486 120.785 120.200 0.165 0.000 2.265 146 E HA 0.282 4.632 4.350 -0.000 0.000 0.262 146 E C -1.356 175.322 176.600 0.130 0.000 0.889 146 E CA -0.682 55.755 56.400 0.062 0.000 0.789 146 E CB 0.731 30.454 29.700 0.038 0.000 1.221 146 E HN 0.790 nan 8.360 nan 0.000 0.414 147 H N 1.732 120.856 119.070 0.089 0.000 2.713 147 H HA -0.257 4.299 4.556 -0.000 0.000 0.311 147 H C 1.048 176.403 175.328 0.046 0.000 1.175 147 H CA 1.113 57.197 56.048 0.061 0.000 1.143 147 H CB -0.983 28.802 29.762 0.038 0.000 1.434 147 H HN 1.010 nan 8.280 nan 0.000 0.418 148 G N -1.868 107.012 108.800 0.134 0.000 2.225 148 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 148 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 148 G C 0.235 175.228 174.900 0.155 0.000 0.988 148 G CA 0.141 45.285 45.100 0.073 0.000 0.625 148 G HN 0.531 nan 8.290 nan 0.000 0.527 149 V N 3.207 123.242 119.914 0.201 0.000 2.394 149 V HA 0.518 4.637 4.120 -0.000 0.000 0.282 149 V C -1.685 174.536 176.094 0.212 0.000 1.031 149 V CA -1.702 60.711 62.300 0.188 0.000 0.881 149 V CB 1.735 33.626 31.823 0.115 0.000 0.982 149 V HN 0.178 nan 8.190 nan 0.000 0.451 150 P HA 0.165 nan 4.420 nan 0.000 0.276 150 P C -0.233 177.009 177.300 -0.096 0.000 1.235 150 P CA -0.149 62.879 63.100 -0.120 0.000 0.772 150 P CB 1.012 32.644 31.700 -0.113 0.000 0.871 151 Q N 1.086 120.796 119.800 -0.150 0.000 2.408 151 Q HA 0.333 4.673 4.340 -0.000 0.000 0.205 151 Q C 0.623 176.566 176.000 -0.093 0.000 0.919 151 Q CA 0.382 56.131 55.803 -0.089 0.000 0.932 151 Q CB 0.470 29.160 28.738 -0.081 0.000 1.058 151 Q HN 0.630 nan 8.270 nan 0.000 0.517 152 A N 1.077 123.818 122.820 -0.132 0.000 2.567 152 A HA 0.537 4.856 4.320 -0.000 0.000 0.291 152 A C -2.805 174.709 177.584 -0.118 0.000 1.048 152 A CA -1.126 50.852 52.037 -0.098 0.000 0.661 152 A CB 0.618 19.571 19.000 -0.079 0.000 1.288 152 A HN -0.118 nan 8.150 nan 0.000 0.424 153 P HA 0.376 nan 4.420 nan 0.000 0.272 153 P C -0.331 176.939 177.300 -0.051 0.000 1.240 153 P CA -0.210 62.859 63.100 -0.053 0.000 0.791 153 P CB 0.522 32.209 31.700 -0.022 0.000 0.978 154 L N 1.177 122.389 121.223 -0.019 0.000 2.410 154 L HA 0.467 4.806 4.340 -0.000 0.000 0.273 154 L C -0.237 176.666 176.870 0.054 0.000 1.144 154 L CA 0.300 55.153 54.840 0.021 0.000 0.863 154 L CB -0.285 41.812 42.059 0.064 0.000 1.140 154 L HN 0.557 nan 8.230 nan 0.000 0.463 155 A N 4.559 127.406 122.820 0.046 0.000 2.454 155 A HA 0.674 4.994 4.320 -0.000 0.000 0.302 155 A C -0.765 176.798 177.584 -0.034 0.000 1.079 155 A CA -0.276 51.774 52.037 0.021 0.000 0.731 155 A CB 1.561 20.555 19.000 -0.010 0.000 1.299 155 A HN 1.012 nan 8.150 nan 0.000 0.413 156 V N 0.491 120.326 119.914 -0.131 0.000 2.637 156 V HA 0.536 4.655 4.120 -0.000 0.000 0.296 156 V C 0.738 176.749 176.094 -0.139 0.000 1.046 156 V CA 0.988 63.118 62.300 -0.284 0.000 1.066 156 V CB 0.485 32.113 31.823 -0.324 0.000 0.968 156 V HN 1.279 nan 8.190 nan 0.000 0.483 157 T N 0.874 115.355 114.554 -0.122 0.000 3.003 157 T HA 0.666 5.016 4.350 -0.000 0.000 0.261 157 T C 0.753 175.420 174.700 -0.054 0.000 1.003 157 T CA 0.355 62.416 62.100 -0.065 0.000 0.917 157 T CB 0.153 68.998 68.868 -0.038 0.000 1.084 157 T HN 1.737 nan 8.240 nan 0.000 0.522 158 G N -0.258 108.500 108.800 -0.069 0.000 2.325 158 G HA2 0.521 4.481 3.960 -0.000 0.000 0.295 158 G HA3 0.521 4.481 3.960 -0.000 0.000 0.295 158 G C -1.867 173.008 174.900 -0.042 0.000 1.274 158 G CA -0.103 44.971 45.100 -0.044 0.000 0.857 158 G HN 0.441 nan 8.290 nan 0.000 0.499 159 E N -1.682 118.506 120.200 -0.019 0.000 2.221 159 E HA 0.883 5.233 4.350 -0.000 0.000 0.268 159 E C -0.184 176.420 176.600 0.007 0.000 0.933 159 E CA -0.273 56.123 56.400 -0.006 0.000 0.809 159 E CB 2.248 31.947 29.700 -0.003 0.000 1.190 159 E HN 1.522 nan 8.360 nan 0.000 0.406 160 T N -0.684 113.883 114.554 0.021 0.000 2.792 160 T HA 0.462 4.811 4.350 -0.000 0.000 0.303 160 T C -0.445 174.276 174.700 0.035 0.000 1.310 160 T CA -0.065 62.052 62.100 0.028 0.000 1.007 160 T CB 1.649 70.539 68.868 0.037 0.000 1.335 160 T HN 0.489 nan 8.240 nan 0.000 0.504 161 E N -0.134 120.085 120.200 0.032 0.000 2.539 161 E HA 0.237 4.587 4.350 -0.000 0.000 0.215 161 E C 0.110 176.734 176.600 0.040 0.000 0.965 161 E CA -0.197 56.223 56.400 0.034 0.000 1.019 161 E CB 0.765 30.480 29.700 0.025 0.000 1.059 161 E HN 0.224 nan 8.360 nan 0.000 0.496 162 K N -0.252 120.173 120.400 0.041 0.000 2.148 162 K HA 0.491 4.811 4.320 -0.000 0.000 0.239 162 K C 0.017 176.651 176.600 0.057 0.000 1.018 162 K CA -0.526 55.786 56.287 0.042 0.000 0.923 162 K CB 1.725 34.245 32.500 0.032 0.000 1.117 162 K HN -0.042 nan 8.250 nan 0.000 0.477 163 T N -1.181 113.404 114.554 0.053 0.000 2.906 163 T HA 0.738 5.088 4.350 -0.000 0.000 0.295 163 T C -0.599 174.119 174.700 0.030 0.000 1.061 163 T CA 0.350 62.486 62.100 0.059 0.000 1.000 163 T CB 1.414 70.330 68.868 0.080 0.000 1.103 163 T HN 1.099 nan 8.240 nan 0.000 0.486 164 G N 1.412 110.211 108.800 -0.002 0.000 2.353 164 G HA2 0.371 4.331 3.960 -0.000 0.000 0.308 164 G HA3 0.371 4.331 3.960 -0.000 0.000 0.308 164 G C -1.169 173.708 174.900 -0.039 0.000 1.418 164 G CA -0.608 44.487 45.100 -0.007 0.000 0.966 164 G HN 0.804 nan 8.290 nan 0.000 0.638 165 T N 1.655 116.198 114.554 -0.018 0.000 2.829 165 T HA 0.698 5.048 4.350 -0.000 0.000 0.280 165 T C -0.195 174.508 174.700 0.006 0.000 0.999 165 T CA -0.503 61.586 62.100 -0.018 0.000 0.983 165 T CB 1.545 70.406 68.868 -0.011 0.000 0.968 165 T HN 0.633 nan 8.240 nan 0.000 0.446 166 M N 4.077 123.685 119.600 0.014 0.000 2.197 166 M HA 0.541 5.021 4.480 -0.000 0.000 0.301 166 M C -1.940 174.384 176.300 0.041 0.000 0.987 166 M CA -0.913 54.403 55.300 0.026 0.000 0.921 166 M CB 1.370 33.986 32.600 0.027 0.000 1.569 166 M HN 0.387 nan 8.290 nan 0.000 0.431 167 V N 6.000 125.942 119.914 0.046 0.000 2.487 167 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 167 V C -0.498 175.639 176.094 0.072 0.000 1.028 167 V CA -0.700 61.643 62.300 0.073 0.000 0.860 167 V CB 2.202 34.065 31.823 0.067 0.000 0.991 167 V HN 0.872 nan 8.190 nan 0.000 0.427 168 R N 5.143 125.682 120.500 0.066 0.000 2.538 168 R HA 0.679 5.019 4.340 -0.000 0.000 0.292 168 R C -1.741 174.526 176.300 -0.054 0.000 1.008 168 R CA -0.447 55.581 56.100 -0.120 0.000 0.896 168 R CB 1.729 31.850 30.300 -0.298 0.000 1.187 168 R HN 0.642 nan 8.270 nan 0.000 0.440 169 F N 1.169 120.908 119.950 -0.351 0.000 2.603 169 F HA 0.714 5.240 4.527 -0.000 0.000 0.317 169 F C -1.588 174.088 175.800 -0.207 0.000 1.066 169 F CA -1.252 56.687 58.000 -0.103 0.000 0.941 169 F CB 1.451 40.441 39.000 -0.016 0.000 1.291 169 F HN 0.299 nan 8.300 nan 0.000 0.472 170 W N 3.576 124.941 121.300 0.110 0.000 2.393 170 W HA 0.300 4.959 4.660 -0.000 0.000 0.315 170 W C -2.609 174.001 176.519 0.152 0.000 1.009 170 W CA -1.875 55.489 57.345 0.031 0.000 1.313 170 W CB 1.800 31.259 29.460 -0.002 0.000 1.269 170 W HN 0.290 nan 8.180 nan 0.000 0.420 171 P HA -0.084 nan 4.420 nan 0.000 0.266 171 P C 0.260 177.739 177.300 0.298 0.000 1.195 171 P CA 0.518 63.808 63.100 0.316 0.000 0.768 171 P CB 1.205 32.908 31.700 0.004 0.000 0.838 172 S N 2.840 118.760 115.700 0.365 0.000 2.533 172 S HA 0.045 4.514 4.470 -0.000 0.000 0.282 172 S C 1.175 175.958 174.600 0.305 0.000 1.304 172 S CA -0.586 57.786 58.200 0.286 0.000 1.063 172 S CB -0.369 63.002 63.200 0.285 0.000 0.881 172 S HN 0.302 nan 8.310 nan 0.000 0.493 173 L N 4.372 125.717 121.223 0.203 0.000 2.492 173 L HA 0.263 4.603 4.340 -0.000 0.000 0.223 173 L C 1.867 178.806 176.870 0.116 0.000 1.132 173 L CA 1.328 56.262 54.840 0.156 0.000 0.850 173 L CB -1.148 40.975 42.059 0.106 0.000 0.966 173 L HN 0.768 nan 8.230 nan 0.000 0.454 174 E N -1.984 118.284 120.200 0.114 0.000 2.371 174 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 174 E C 1.766 178.365 176.600 -0.001 0.000 1.012 174 E CA 0.838 57.270 56.400 0.055 0.000 0.860 174 E CB 0.198 29.930 29.700 0.052 0.000 0.811 174 E HN 0.281 nan 8.360 nan 0.000 0.502 175 T N -0.191 114.347 114.554 -0.027 0.000 2.988 175 T HA 0.133 4.483 4.350 -0.000 0.000 0.240 175 T C 0.002 174.501 174.700 -0.335 0.000 1.014 175 T CA 0.235 62.186 62.100 -0.248 0.000 1.155 175 T CB 0.024 68.609 68.868 -0.473 0.000 0.872 175 T HN -0.051 nan 8.240 nan 0.000 0.440 176 F N 3.277 123.243 119.950 0.027 0.000 2.421 176 F HA 0.421 4.948 4.527 -0.000 0.000 0.358 176 F C 1.022 176.822 175.800 -0.001 0.000 1.115 176 F CA -0.904 57.100 58.000 0.007 0.000 1.160 176 F CB 0.464 39.453 39.000 -0.017 0.000 1.123 176 F HN 0.012 nan 8.300 nan 0.000 0.508 177 T N -0.584 114.052 114.554 0.137 0.000 2.942 177 T HA 0.525 4.875 4.350 -0.000 0.000 0.289 177 T C 0.283 175.030 174.700 0.079 0.000 1.044 177 T CA -0.385 61.765 62.100 0.083 0.000 1.023 177 T CB 2.011 70.907 68.868 0.046 0.000 1.123 177 T HN 0.674 nan 8.240 nan 0.000 0.512 178 N N -0.647 118.085 118.700 0.053 0.000 3.967 178 N HA -0.214 4.526 4.740 -0.000 0.000 0.227 178 N C -0.432 175.102 175.510 0.039 0.000 0.226 178 N CA 1.908 54.985 53.050 0.045 0.000 3.007 178 N CB -1.329 37.188 38.487 0.051 0.000 1.344 178 N HN 0.665 nan 8.380 nan 0.000 0.315 179 V N 1.398 121.343 119.914 0.051 0.000 2.322 179 V HA 0.279 4.399 4.120 -0.000 0.000 0.258 179 V C 1.207 177.290 176.094 -0.018 0.000 1.074 179 V CA 0.771 63.092 62.300 0.034 0.000 0.909 179 V CB 0.564 32.430 31.823 0.072 0.000 1.090 179 V HN 0.730 nan 8.190 nan 0.000 0.486 180 T N 0.042 114.557 114.554 -0.064 0.000 2.990 180 T HA 0.129 4.479 4.350 -0.000 0.000 0.250 180 T C 0.451 174.955 174.700 -0.326 0.000 1.041 180 T CA -0.106 61.904 62.100 -0.150 0.000 1.010 180 T CB 0.376 69.205 68.868 -0.066 0.000 1.003 180 T HN 0.458 nan 8.240 nan 0.000 0.499 181 E N 1.086 121.135 120.200 -0.252 0.000 2.191 181 E HA 0.562 4.912 4.350 -0.000 0.000 0.278 181 E C -0.819 175.609 176.600 -0.287 0.000 0.972 181 E CA -1.012 55.215 56.400 -0.289 0.000 0.804 181 E CB 0.795 30.440 29.700 -0.090 0.000 1.110 181 E HN 0.457 nan 8.360 nan 0.000 0.394 182 F N 1.635 121.521 119.950 -0.106 0.000 2.553 182 F HA 0.190 4.716 4.527 -0.000 0.000 0.356 182 F C 1.264 177.145 175.800 0.135 0.000 1.142 182 F CA -0.020 57.933 58.000 -0.077 0.000 1.322 182 F CB 0.505 39.419 39.000 -0.143 0.000 1.126 182 F HN 0.508 nan 8.300 nan 0.000 0.599 183 E N 2.586 123.126 120.200 0.566 0.000 2.185 183 E HA 0.143 4.492 4.350 -0.000 0.000 0.261 183 E C 0.042 176.822 176.600 0.301 0.000 0.879 183 E CA -0.630 55.974 56.400 0.340 0.000 0.756 183 E CB 0.551 30.384 29.700 0.221 0.000 1.152 183 E HN 0.651 nan 8.360 nan 0.000 0.416 184 Y N 4.601 124.982 120.300 0.134 0.000 2.102 184 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 184 Y C 1.652 177.613 175.900 0.101 0.000 1.178 184 Y CA 2.498 60.661 58.100 0.106 0.000 1.146 184 Y CB 0.298 38.800 38.460 0.070 0.000 0.968 184 Y HN 0.716 nan 8.280 nan 0.000 0.504 185 E N -0.123 120.246 120.200 0.281 0.000 2.085 185 E HA -0.250 4.099 4.350 -0.000 0.000 0.194 185 E C 2.222 178.857 176.600 0.059 0.000 0.994 185 E CA 1.691 58.191 56.400 0.167 0.000 0.801 185 E CB -0.289 29.487 29.700 0.125 0.000 0.743 185 E HN 0.581 nan 8.360 nan 0.000 0.453 186 I N 0.504 121.081 120.570 0.013 0.000 2.315 186 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 186 I C 2.159 178.344 176.117 0.113 0.000 1.117 186 I CA 0.639 61.919 61.300 -0.034 0.000 1.404 186 I CB -0.140 37.665 38.000 -0.325 0.000 1.071 186 I HN 0.134 nan 8.210 nan 0.000 0.419 187 L N 0.783 122.084 121.223 0.130 0.000 2.095 187 L HA -0.022 4.318 4.340 -0.000 0.000 0.204 187 L C 2.722 179.638 176.870 0.077 0.000 1.080 187 L CA 1.882 56.855 54.840 0.220 0.000 0.759 187 L CB -1.335 40.773 42.059 0.082 0.000 0.914 187 L HN 0.138 nan 8.230 nan 0.000 0.439 188 A N -0.501 122.284 122.820 -0.058 0.000 1.972 188 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 188 A C 2.411 179.898 177.584 -0.161 0.000 1.169 188 A CA 1.881 53.906 52.037 -0.021 0.000 0.635 188 A CB -0.494 18.524 19.000 0.031 0.000 0.810 188 A HN 0.433 nan 8.150 nan 0.000 0.446 189 K N -0.730 119.607 120.400 -0.106 0.000 2.025 189 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 189 K C 2.252 178.706 176.600 -0.242 0.000 1.049 189 K CA 1.668 57.858 56.287 -0.162 0.000 0.933 189 K CB -0.177 32.266 32.500 -0.095 0.000 0.714 189 K HN 0.255 nan 8.250 nan 0.000 0.438 190 R N 1.169 121.545 120.500 -0.208 0.000 2.062 190 R HA 0.056 4.395 4.340 -0.000 0.000 0.229 190 R C 2.265 178.385 176.300 -0.300 0.000 1.128 190 R CA 1.323 57.225 56.100 -0.330 0.000 0.960 190 R CB -0.677 29.240 30.300 -0.638 0.000 0.855 190 R HN 0.291 nan 8.270 nan 0.000 0.432 191 L N 0.311 121.414 121.223 -0.200 0.000 2.083 191 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 191 L C 2.714 179.320 176.870 -0.440 0.000 1.083 191 L CA 1.794 56.553 54.840 -0.135 0.000 0.752 191 L CB -0.545 41.604 42.059 0.151 0.000 0.899 191 L HN 0.282 nan 8.230 nan 0.000 0.433 192 R N 0.819 120.759 120.500 -0.934 0.000 2.083 192 R HA -0.215 4.124 4.340 -0.000 0.000 0.237 192 R C 2.095 178.151 176.300 -0.406 0.000 1.137 192 R CA 1.888 57.360 56.100 -1.046 0.000 0.951 192 R CB -0.144 29.562 30.300 -0.991 0.000 0.851 192 R HN 0.348 nan 8.270 nan 0.000 0.434 193 E N 0.402 120.412 120.200 -0.317 0.000 2.085 193 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 193 E C 2.079 178.625 176.600 -0.090 0.000 0.994 193 E CA 1.653 57.934 56.400 -0.198 0.000 0.801 193 E CB -0.102 29.466 29.700 -0.219 0.000 0.743 193 E HN 0.372 nan 8.360 nan 0.000 0.453 194 L N 0.755 121.909 121.223 -0.114 0.000 2.046 194 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 194 L C 2.662 179.544 176.870 0.021 0.000 1.077 194 L CA 1.373 56.189 54.840 -0.040 0.000 0.747 194 L CB -0.620 41.415 42.059 -0.039 0.000 0.896 194 L HN 0.215 nan 8.230 nan 0.000 0.432 195 S N -0.288 115.425 115.700 0.023 0.000 2.382 195 S HA -0.230 4.240 4.470 -0.000 0.000 0.228 195 S C 1.944 176.593 174.600 0.080 0.000 1.027 195 S CA 0.934 59.175 58.200 0.068 0.000 0.991 195 S CB -0.921 62.343 63.200 0.107 0.000 0.823 195 S HN 0.354 nan 8.310 nan 0.000 0.469 196 F N 2.401 122.316 119.950 -0.057 0.000 2.134 196 F HA 0.157 4.683 4.527 -0.001 0.000 0.299 196 F C 1.882 177.659 175.800 -0.037 0.000 1.097 196 F CA 1.189 59.160 58.000 -0.047 0.000 1.264 196 F CB -0.276 38.680 39.000 -0.072 0.000 1.001 196 F HN 0.122 nan 8.300 nan 0.000 0.479 197 L N -0.324 121.047 121.223 0.247 0.000 2.552 197 L HA -0.053 4.287 4.340 -0.000 0.000 0.227 197 L C -0.205 176.693 176.870 0.046 0.000 1.146 197 L CA 0.765 55.692 54.840 0.145 0.000 0.858 197 L CB -0.592 41.524 42.059 0.096 0.000 0.969 197 L HN 0.141 nan 8.230 nan 0.000 0.451 198 N N -0.676 118.040 118.700 0.026 0.000 2.723 198 N HA 0.065 4.804 4.740 -0.000 0.000 0.290 198 N C -0.276 175.229 175.510 -0.009 0.000 1.882 198 N CA -0.235 52.822 53.050 0.010 0.000 0.851 198 N CB 0.941 39.445 38.487 0.028 0.000 1.234 198 N HN 0.005 nan 8.380 nan 0.000 0.491 199 S N -0.414 115.254 115.700 -0.053 0.000 2.642 199 S HA 0.205 4.675 4.470 -0.000 0.000 0.308 199 S C 1.566 176.147 174.600 -0.032 0.000 1.255 199 S CA 0.507 58.661 58.200 -0.075 0.000 1.057 199 S CB 0.605 63.738 63.200 -0.112 0.000 0.785 199 S HN 0.741 nan 8.310 nan 0.000 0.500 200 G N 1.115 109.906 108.800 -0.016 0.000 2.279 200 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.223 200 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.223 200 G C 0.192 175.113 174.900 0.035 0.000 1.015 200 G CA -0.059 45.044 45.100 0.005 0.000 0.621 200 G HN 2.202 nan 8.290 nan 0.000 0.506 201 V N 0.572 120.512 119.914 0.043 0.000 2.508 201 V HA 0.747 4.867 4.120 -0.000 0.000 0.281 201 V C 0.505 176.662 176.094 0.104 0.000 1.041 201 V CA 0.170 62.512 62.300 0.069 0.000 1.016 201 V CB 1.386 33.248 31.823 0.065 0.000 0.984 201 V HN 1.266 nan 8.190 nan 0.000 0.478 202 S N 6.550 122.331 115.700 0.135 0.000 2.438 202 S HA 0.706 5.176 4.470 -0.000 0.000 0.293 202 S C -0.566 174.155 174.600 0.202 0.000 1.141 202 S CA -0.726 57.602 58.200 0.213 0.000 1.080 202 S CB 0.069 63.450 63.200 0.301 0.000 0.978 202 S HN 0.728 nan 8.310 nan 0.000 0.479 203 I N 4.807 125.515 120.570 0.231 0.000 2.466 203 I HA 0.509 4.679 4.170 -0.000 0.000 0.289 203 I C 0.117 176.340 176.117 0.177 0.000 1.026 203 I CA -0.766 60.653 61.300 0.198 0.000 1.078 203 I CB 2.006 40.150 38.000 0.240 0.000 1.249 203 I HN 0.492 nan 8.210 nan 0.000 0.429 204 R N 5.443 125.986 120.500 0.072 0.000 2.589 204 R HA 0.709 5.048 4.340 -0.000 0.000 0.293 204 R C -1.251 175.011 176.300 -0.063 0.000 0.963 204 R CA -0.872 55.200 56.100 -0.046 0.000 0.905 204 R CB 2.714 32.956 30.300 -0.097 0.000 1.144 204 R HN 0.494 nan 8.270 nan 0.000 0.459 205 L N 3.413 124.557 121.223 -0.131 0.000 2.362 205 L HA 0.588 4.927 4.340 -0.000 0.000 0.275 205 L C -1.033 175.834 176.870 -0.005 0.000 0.998 205 L CA -0.754 54.036 54.840 -0.084 0.000 0.820 205 L CB 1.472 43.441 42.059 -0.150 0.000 1.270 205 L HN 0.624 nan 8.230 nan 0.000 0.415 206 R N 2.565 123.073 120.500 0.014 0.000 2.628 206 R HA 0.378 4.718 4.340 -0.000 0.000 0.288 206 R C -1.508 174.828 176.300 0.060 0.000 0.980 206 R CA -0.933 55.193 56.100 0.043 0.000 0.891 206 R CB 2.271 32.541 30.300 -0.049 0.000 1.188 206 R HN 0.368 nan 8.270 nan 0.000 0.450 207 D N 1.636 122.095 120.400 0.099 0.000 2.454 207 D HA 0.087 4.727 4.640 -0.000 0.000 0.225 207 D C 0.383 176.652 176.300 -0.051 0.000 1.081 207 D CA -0.289 53.740 54.000 0.049 0.000 0.864 207 D CB 1.447 42.263 40.800 0.027 0.000 1.040 207 D HN 0.195 nan 8.370 nan 0.000 0.517 208 K N 2.219 122.560 120.400 -0.099 0.000 2.209 208 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 208 K C 1.971 178.539 176.600 -0.054 0.000 1.048 208 K CA 0.792 57.018 56.287 -0.103 0.000 0.940 208 K CB -0.129 32.273 32.500 -0.163 0.000 0.729 208 K HN 0.490 nan 8.250 nan 0.000 0.451 209 R N 0.872 121.351 120.500 -0.035 0.000 2.193 209 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 209 R C 1.097 177.377 176.300 -0.033 0.000 1.110 209 R CA 1.678 57.767 56.100 -0.018 0.000 0.988 209 R CB -0.061 30.242 30.300 0.005 0.000 0.871 209 R HN 0.615 nan 8.270 nan 0.000 0.458 210 D N -4.024 116.343 120.400 -0.056 0.000 2.475 210 D HA 0.099 4.739 4.640 -0.000 0.000 0.306 210 D C 0.762 177.015 176.300 -0.078 0.000 1.304 210 D CA 0.374 54.333 54.000 -0.067 0.000 0.862 210 D CB 0.255 41.003 40.800 -0.086 0.000 1.306 210 D HN 0.051 nan 8.370 nan 0.000 0.494 211 G N 0.629 109.383 108.800 -0.077 0.000 2.143 211 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.249 211 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.249 211 G C 0.175 175.021 174.900 -0.090 0.000 0.981 211 G CA 0.261 45.318 45.100 -0.071 0.000 0.665 211 G HN 0.535 nan 8.290 nan 0.000 0.528 212 K N 1.588 121.901 120.400 -0.146 0.000 2.276 212 K HA 0.563 4.883 4.320 -0.000 0.000 0.283 212 K C 0.255 176.805 176.600 -0.083 0.000 1.044 212 K CA 0.294 56.460 56.287 -0.202 0.000 0.944 212 K CB 0.636 32.851 32.500 -0.475 0.000 1.012 212 K HN 0.508 nan 8.250 nan 0.000 0.472 213 E N 2.138 122.329 120.200 -0.015 0.000 2.367 213 E HA 0.533 4.882 4.350 -0.000 0.000 0.273 213 E C -1.139 175.479 176.600 0.031 0.000 0.903 213 E CA -1.139 55.286 56.400 0.042 0.000 0.764 213 E CB 2.095 31.782 29.700 -0.021 0.000 1.252 213 E HN 0.697 nan 8.360 nan 0.000 0.446 214 D N -0.340 120.026 120.400 -0.057 0.000 2.756 214 D HA 0.301 4.941 4.640 -0.000 0.000 0.226 214 D C -1.286 174.738 176.300 -0.460 0.000 1.186 214 D CA -0.477 53.352 54.000 -0.284 0.000 0.845 214 D CB 2.186 42.716 40.800 -0.450 0.000 1.610 214 D HN 0.648 nan 8.370 nan 0.000 0.465 215 H N 2.279 120.979 119.070 -0.615 0.000 2.906 215 H HA 0.290 4.846 4.556 -0.000 0.000 0.324 215 H C -1.085 173.873 175.328 -0.616 0.000 0.973 215 H CA -0.646 55.095 56.048 -0.511 0.000 1.321 215 H CB 0.495 30.131 29.762 -0.209 0.000 1.535 215 H HN 0.108 nan 8.280 nan 0.000 0.518 216 F N 5.526 125.326 119.950 -0.250 0.000 2.371 216 F HA 0.229 4.756 4.527 -0.000 0.000 0.363 216 F C 0.316 175.878 175.800 -0.396 0.000 1.122 216 F CA -0.525 57.267 58.000 -0.347 0.000 1.129 216 F CB 0.225 39.156 39.000 -0.115 0.000 1.173 216 F HN 0.619 nan 8.300 nan 0.000 0.489 217 H N 0.000 119.007 119.070 -0.105 0.000 2.539 217 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 217 H CA 0.000 55.956 56.048 -0.153 0.000 1.023 217 H CB 0.000 29.561 29.762 -0.335 0.000 1.292 217 H HN 0.000 nan 8.280 nan 0.000 0.496