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 1s5d_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDDKLYRADS RPPDEIKQSG GLMPRGQSXX XXXXXQMNIN LYDHARGTXT DATA SEQUENCE GFVRHDDGYV STSISLRSAH LVGQTILSGH STYYIYVIAT APNMFNVNDV DATA SEQUENCE LGAYSPHPDE QEVSALGGIP YSQIYGWYRV HFGVLDEQLH RNRGYRDRYY DATA SEQUENCE SNLDIAPAAD GYGLAGFPPE HRAWREEPWI HHAPPGcGXX XXXXXXXTcD DATA SEQUENCE EKTQSLGVKF LDEYQSKVKR QIFSGYQSDI DTHNR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.516 175.510 0.010 0.000 1.280 1 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 2 D N -1.590 118.815 120.400 0.009 0.000 2.370 2 D HA 0.167 4.808 4.640 0.001 0.000 0.230 2 D C -0.811 175.471 176.300 -0.031 0.000 1.143 2 D CA -0.087 53.917 54.000 0.006 0.000 0.834 2 D CB -0.636 40.168 40.800 0.006 0.000 0.944 2 D HN 0.414 nan 8.370 nan 0.000 0.504 3 D N 1.199 121.588 120.400 -0.019 0.000 2.472 3 D HA 0.093 4.734 4.640 0.001 0.000 0.237 3 D C 0.441 176.701 176.300 -0.068 0.000 1.141 3 D CA 0.494 54.479 54.000 -0.024 0.000 0.875 3 D CB 0.821 41.621 40.800 -0.000 0.000 1.192 3 D HN -0.007 nan 8.370 nan 0.000 0.450 4 K N 1.580 121.923 120.400 -0.095 0.000 2.267 4 K HA 0.566 4.887 4.320 0.001 0.000 0.246 4 K C -0.155 176.288 176.600 -0.261 0.000 0.954 4 K CA -0.710 55.425 56.287 -0.253 0.000 0.824 4 K CB 1.761 34.003 32.500 -0.431 0.000 1.167 4 K HN 0.312 nan 8.250 nan 0.000 0.431 5 L N 1.232 122.228 121.223 -0.378 0.000 2.286 5 L HA 0.571 4.911 4.340 0.001 0.000 0.265 5 L C -1.014 175.556 176.870 -0.500 0.000 1.012 5 L CA -1.128 53.582 54.840 -0.218 0.000 0.818 5 L CB 1.069 43.100 42.059 -0.048 0.000 1.337 5 L HN 0.446 nan 8.230 nan 0.000 0.438 6 Y N 0.074 120.441 120.300 0.112 0.000 2.470 6 Y HA 0.620 5.171 4.550 0.001 0.000 0.341 6 Y C -0.557 175.446 175.900 0.171 0.000 1.021 6 Y CA -0.792 57.401 58.100 0.155 0.000 1.025 6 Y CB 1.998 40.542 38.460 0.139 0.000 1.266 6 Y HN 0.365 nan 8.280 nan 0.000 0.448 7 R N 1.995 122.707 120.500 0.354 0.000 2.510 7 R HA 0.829 5.169 4.340 0.001 0.000 0.287 7 R C -1.509 174.999 176.300 0.346 0.000 1.084 7 R CA -0.690 55.591 56.100 0.303 0.000 0.934 7 R CB 1.302 31.755 30.300 0.254 0.000 1.201 7 R HN 0.872 nan 8.270 nan 0.000 0.431 8 A N 3.257 126.239 122.820 0.271 0.000 2.401 8 A HA 0.374 4.694 4.320 0.001 0.000 0.259 8 A C -0.660 177.036 177.584 0.186 0.000 1.103 8 A CA 0.025 52.221 52.037 0.265 0.000 0.789 8 A CB 0.637 19.748 19.000 0.184 0.000 1.035 8 A HN 0.771 nan 8.150 nan 0.000 0.491 9 D N 0.765 121.309 120.400 0.239 0.000 2.937 9 D HA 0.179 4.820 4.640 0.001 0.000 0.215 9 D C 0.834 177.210 176.300 0.127 0.000 1.274 9 D CA 0.351 54.441 54.000 0.151 0.000 0.869 9 D CB 1.920 42.907 40.800 0.312 0.000 1.675 9 D HN 0.456 nan 8.370 nan 0.000 0.538 10 S N 2.448 118.045 115.700 -0.171 0.000 2.453 10 S HA 0.006 4.477 4.470 0.001 0.000 0.231 10 S C 0.869 175.486 174.600 0.028 0.000 1.005 10 S CA 0.176 58.254 58.200 -0.203 0.000 0.949 10 S CB 0.018 62.801 63.200 -0.694 0.000 0.774 10 S HN 0.353 nan 8.310 nan 0.000 0.510 11 R N 3.279 123.819 120.500 0.067 0.000 2.421 11 R HA 0.272 4.613 4.340 0.001 0.000 0.305 11 R C -2.470 173.856 176.300 0.044 0.000 1.039 11 R CA -1.424 54.718 56.100 0.070 0.000 1.003 11 R CB 0.039 30.381 30.300 0.071 0.000 0.959 11 R HN 0.378 nan 8.270 nan 0.000 0.427 12 P HA 0.167 nan 4.420 nan 0.000 0.276 12 P C -2.280 174.733 177.300 -0.478 0.000 1.252 12 P CA -1.925 60.931 63.100 -0.406 0.000 0.802 12 P CB 0.829 32.407 31.700 -0.204 0.000 1.035 13 P HA -0.197 nan 4.420 nan 0.000 0.216 13 P C 1.007 178.066 177.300 -0.402 0.000 1.153 13 P CA 1.649 64.264 63.100 -0.808 0.000 0.858 13 P CB -0.101 30.771 31.700 -1.379 0.000 0.789 14 D N -0.855 119.371 120.400 -0.291 0.000 2.117 14 D HA -0.179 4.462 4.640 0.001 0.000 0.197 14 D C 1.966 178.174 176.300 -0.152 0.000 0.987 14 D CA 1.069 54.970 54.000 -0.165 0.000 0.829 14 D CB -0.571 40.162 40.800 -0.111 0.000 0.961 14 D HN 0.335 nan 8.370 nan 0.000 0.460 15 E N 0.017 120.128 120.200 -0.148 0.000 2.077 15 E HA -0.166 4.185 4.350 0.001 0.000 0.193 15 E C 1.957 178.478 176.600 -0.132 0.000 0.989 15 E CA 0.675 57.008 56.400 -0.111 0.000 0.800 15 E CB 0.086 29.741 29.700 -0.075 0.000 0.746 15 E HN 0.051 nan 8.360 nan 0.000 0.452 16 I N 1.950 122.416 120.570 -0.173 0.000 2.208 16 I HA -0.265 3.906 4.170 0.001 0.000 0.245 16 I C 2.437 178.442 176.117 -0.186 0.000 1.097 16 I CA 1.315 62.514 61.300 -0.167 0.000 1.363 16 I CB -1.318 36.539 38.000 -0.238 0.000 1.051 16 I HN 0.158 nan 8.210 nan 0.000 0.413 17 K N 0.677 120.909 120.400 -0.279 0.000 2.026 17 K HA -0.224 4.096 4.320 0.001 0.000 0.208 17 K C 2.207 178.583 176.600 -0.373 0.000 1.048 17 K CA 1.740 57.660 56.287 -0.612 0.000 0.929 17 K CB -0.345 31.870 32.500 -0.475 0.000 0.713 17 K HN 0.279 nan 8.250 nan 0.000 0.439 18 Q N 0.232 119.905 119.800 -0.212 0.000 2.135 18 Q HA -0.061 4.280 4.340 0.001 0.000 0.204 18 Q C 2.019 177.958 176.000 -0.103 0.000 0.981 18 Q CA 1.975 57.698 55.803 -0.133 0.000 0.856 18 Q CB -0.315 28.369 28.738 -0.090 0.000 0.902 18 Q HN 0.558 nan 8.270 nan 0.000 0.425 19 S N -1.600 114.039 115.700 -0.101 0.000 2.558 19 S HA 0.315 4.786 4.470 0.001 0.000 0.217 19 S C 1.351 175.925 174.600 -0.043 0.000 0.975 19 S CA 0.596 58.761 58.200 -0.058 0.000 0.912 19 S CB 0.303 63.476 63.200 -0.046 0.000 0.776 19 S HN 0.924 nan 8.310 nan 0.000 0.526 20 G N 0.819 109.572 108.800 -0.080 0.000 2.136 20 G HA2 0.059 4.020 3.960 0.001 0.000 0.242 20 G HA3 0.059 4.020 3.960 0.001 0.000 0.242 20 G C 0.445 175.381 174.900 0.061 0.000 0.989 20 G CA -0.103 44.985 45.100 -0.020 0.000 0.682 20 G HN 1.184 nan 8.290 nan 0.000 0.522 21 G N -1.677 107.146 108.800 0.039 0.000 2.302 21 G HA2 0.363 4.324 3.960 0.001 0.000 0.276 21 G HA3 0.363 4.324 3.960 0.001 0.000 0.276 21 G C -0.789 174.093 174.900 -0.029 0.000 1.316 21 G CA -0.444 44.698 45.100 0.070 0.000 0.988 21 G HN 1.034 nan 8.290 nan 0.000 0.479 22 L N 1.397 122.589 121.223 -0.052 0.000 2.268 22 L HA 0.501 4.842 4.340 0.001 0.000 0.289 22 L C 0.781 177.656 176.870 0.007 0.000 1.064 22 L CA -0.230 54.567 54.840 -0.071 0.000 0.824 22 L CB 0.726 42.716 42.059 -0.114 0.000 1.202 22 L HN 0.460 nan 8.230 nan 0.000 0.433 23 M N 4.515 124.129 119.600 0.024 0.000 2.342 23 M HA 0.464 4.945 4.480 0.001 0.000 0.332 23 M C -2.248 174.107 176.300 0.091 0.000 1.166 23 M CA -1.854 53.470 55.300 0.041 0.000 1.086 23 M CB 0.454 33.067 32.600 0.022 0.000 1.541 23 M HN 0.187 nan 8.290 nan 0.000 0.462 24 P HA 0.142 nan 4.420 nan 0.000 0.272 24 P C 0.050 177.272 177.300 -0.132 0.000 1.240 24 P CA -0.410 62.691 63.100 0.003 0.000 0.791 24 P CB 0.588 32.277 31.700 -0.018 0.000 0.978 25 R N 1.214 121.414 120.500 -0.501 0.000 2.091 25 R HA -0.107 4.234 4.340 0.001 0.000 0.238 25 R C 1.881 178.053 176.300 -0.213 0.000 1.136 25 R CA 2.087 57.892 56.100 -0.493 0.000 0.959 25 R CB -1.164 28.678 30.300 -0.764 0.000 0.856 25 R HN 0.696 nan 8.270 nan 0.000 0.437 26 G N -0.212 108.487 108.800 -0.167 0.000 3.026 26 G HA2 -0.157 3.804 3.960 0.001 0.000 0.208 26 G HA3 -0.157 3.804 3.960 0.001 0.000 0.208 26 G C 1.004 175.871 174.900 -0.056 0.000 1.169 26 G CA -0.253 44.791 45.100 -0.093 0.000 0.788 26 G HN 0.415 nan 8.290 nan 0.000 0.533 27 Q N 0.302 120.071 119.800 -0.051 0.000 2.062 27 Q HA 0.106 4.447 4.340 0.001 0.000 0.196 27 Q C 2.063 178.053 176.000 -0.017 0.000 0.967 27 Q CA 0.724 56.511 55.803 -0.026 0.000 0.832 27 Q CB -0.296 28.432 28.738 -0.017 0.000 0.899 27 Q HN 0.458 nan 8.270 nan 0.000 0.442 37 M N 0.900 120.499 119.600 -0.003 0.000 2.232 37 M HA 0.393 4.874 4.480 0.001 0.000 0.321 37 M C 0.185 176.484 176.300 -0.001 0.000 1.101 37 M CA -0.130 55.165 55.300 -0.008 0.000 1.181 37 M CB 0.708 33.297 32.600 -0.019 0.000 1.432 37 M HN 0.804 nan 8.290 nan 0.000 0.457 38 N N 2.204 120.906 118.700 0.003 0.000 2.468 38 N HA 0.228 4.969 4.740 0.001 0.000 0.265 38 N C -1.571 173.957 175.510 0.030 0.000 1.199 38 N CA -0.038 53.023 53.050 0.018 0.000 0.928 38 N CB 0.438 38.938 38.487 0.022 0.000 1.059 38 N HN 0.626 nan 8.380 nan 0.000 0.467 39 I N 3.251 123.845 120.570 0.039 0.000 2.420 39 I HA 0.235 4.406 4.170 0.001 0.000 0.282 39 I C -0.334 175.865 176.117 0.136 0.000 1.019 39 I CA -0.636 60.698 61.300 0.057 0.000 1.130 39 I CB 1.233 39.216 38.000 -0.029 0.000 1.262 39 I HN 0.463 nan 8.210 nan 0.000 0.454 40 N N 6.043 124.886 118.700 0.239 0.000 2.616 40 N HA 0.120 4.861 4.740 0.001 0.000 0.281 40 N C -0.084 175.468 175.510 0.069 0.000 1.145 40 N CA -0.443 52.700 53.050 0.156 0.000 0.919 40 N CB 2.112 40.656 38.487 0.096 0.000 1.509 40 N HN 0.474 nan 8.380 nan 0.000 0.537 41 L N 5.291 126.426 121.223 -0.146 0.000 2.056 41 L HA 0.022 4.363 4.340 0.001 0.000 0.207 41 L C 1.823 178.544 176.870 -0.248 0.000 1.078 41 L CA 1.810 56.305 54.840 -0.574 0.000 0.749 41 L CB -1.013 40.628 42.059 -0.697 0.000 0.901 41 L HN 0.714 nan 8.230 nan 0.000 0.433 42 Y N 0.689 120.794 120.300 -0.325 0.000 2.128 42 Y HA -0.270 4.281 4.550 0.001 0.000 0.284 42 Y C 2.269 178.115 175.900 -0.091 0.000 1.154 42 Y CA 2.114 60.064 58.100 -0.249 0.000 1.149 42 Y CB -0.478 37.764 38.460 -0.362 0.000 0.976 42 Y HN 0.338 nan 8.280 nan 0.000 0.505 43 D N -1.355 118.994 120.400 -0.085 0.000 2.117 43 D HA -0.214 4.427 4.640 0.001 0.000 0.197 43 D C 2.073 178.331 176.300 -0.070 0.000 0.987 43 D CA 1.949 55.883 54.000 -0.110 0.000 0.829 43 D CB -0.726 40.070 40.800 -0.006 0.000 0.961 43 D HN 0.633 nan 8.370 nan 0.000 0.460 44 H N 0.509 119.510 119.070 -0.114 0.000 2.319 44 H HA -0.046 4.511 4.556 0.001 0.000 0.299 44 H C 1.834 177.106 175.328 -0.092 0.000 1.092 44 H CA 2.270 58.266 56.048 -0.086 0.000 1.302 44 H CB -0.007 29.693 29.762 -0.103 0.000 1.373 44 H HN 0.070 nan 8.280 nan 0.000 0.497 45 A N 0.620 123.482 122.820 0.072 0.000 2.015 45 A HA -0.064 4.257 4.320 0.001 0.000 0.219 45 A C 2.297 179.895 177.584 0.023 0.000 1.163 45 A CA 1.263 53.352 52.037 0.087 0.000 0.646 45 A CB -0.247 18.801 19.000 0.081 0.000 0.806 45 A HN 0.513 nan 8.150 nan 0.000 0.448 46 R N -0.315 120.127 120.500 -0.096 0.000 2.276 46 R HA 0.087 4.428 4.340 0.001 0.000 0.196 46 R C 1.153 177.425 176.300 -0.046 0.000 0.961 46 R CA 0.216 56.271 56.100 -0.076 0.000 1.024 46 R CB -0.094 30.047 30.300 -0.264 0.000 0.940 46 R HN 0.441 nan 8.270 nan 0.000 0.480 47 G N 0.825 109.560 108.800 -0.109 0.000 2.484 47 G HA2 0.278 4.239 3.960 0.001 0.000 0.235 47 G HA3 0.278 4.239 3.960 0.001 0.000 0.235 47 G C 0.199 175.047 174.900 -0.087 0.000 1.282 47 G CA 0.203 45.238 45.100 -0.108 0.000 0.857 47 G HN 0.231 nan 8.290 nan 0.000 0.571 51 G N 2.954 111.774 108.800 0.033 0.000 2.212 51 G HA2 -0.209 3.752 3.960 0.001 0.000 0.266 51 G HA3 -0.209 3.752 3.960 0.001 0.000 0.266 51 G C -0.125 174.538 174.900 -0.395 0.000 0.978 51 G CA 0.568 45.604 45.100 -0.107 0.000 0.632 51 G HN 0.878 nan 8.290 nan 0.000 0.537 52 F N -0.350 119.564 119.950 -0.061 0.000 2.569 52 F HA 0.576 5.104 4.527 0.001 0.000 0.312 52 F C 0.551 176.298 175.800 -0.088 0.000 1.109 52 F CA -1.041 56.873 58.000 -0.144 0.000 0.919 52 F CB 2.124 40.956 39.000 -0.280 0.000 1.211 52 F HN 0.031 nan 8.300 nan 0.000 0.446 53 V N 3.178 123.142 119.914 0.085 0.000 2.694 53 V HA 0.026 4.147 4.120 0.001 0.000 0.306 53 V C 0.801 176.976 176.094 0.135 0.000 1.054 53 V CA -0.324 62.024 62.300 0.081 0.000 1.161 53 V CB 0.167 32.038 31.823 0.080 0.000 0.916 53 V HN 0.627 nan 8.190 nan 0.000 0.490 54 R N 4.132 124.677 120.500 0.075 0.000 2.504 54 R HA -0.067 4.273 4.340 0.001 0.000 0.302 54 R C 0.766 177.159 176.300 0.155 0.000 0.893 54 R CA 0.609 56.707 56.100 -0.004 0.000 1.138 54 R CB -0.094 30.068 30.300 -0.230 0.000 0.880 54 R HN 1.019 nan 8.270 nan 0.000 0.415 55 H N -0.001 119.034 119.070 -0.058 0.000 3.234 55 H HA 0.218 4.774 4.556 0.001 0.000 0.253 55 H C -0.881 174.468 175.328 0.035 0.000 1.171 55 H CA -0.589 55.499 56.048 0.066 0.000 0.990 55 H CB 0.009 29.777 29.762 0.010 0.000 2.344 55 H HN 0.379 nan 8.280 nan 0.000 0.713 56 D N 1.047 121.334 120.400 -0.189 0.000 2.387 56 D HA 0.195 4.836 4.640 0.001 0.000 0.255 56 D C 0.224 176.569 176.300 0.075 0.000 1.081 56 D CA 0.258 54.146 54.000 -0.187 0.000 0.994 56 D CB 0.965 41.646 40.800 -0.198 0.000 1.127 56 D HN 0.220 nan 8.370 nan 0.000 0.513 57 D N 0.493 120.912 120.400 0.032 0.000 2.772 57 D HA -0.161 4.480 4.640 0.001 0.000 0.233 57 D C 0.758 177.187 176.300 0.214 0.000 1.143 57 D CA 1.180 55.245 54.000 0.109 0.000 0.700 57 D CB -1.119 39.753 40.800 0.120 0.000 1.076 57 D HN 0.754 nan 8.370 nan 0.000 0.430 58 G N -1.264 107.607 108.800 0.118 0.000 2.175 58 G HA2 -0.335 3.626 3.960 0.001 0.000 0.244 58 G HA3 -0.335 3.626 3.960 0.001 0.000 0.244 58 G C -0.066 174.770 174.900 -0.107 0.000 0.982 58 G CA 0.495 45.594 45.100 -0.002 0.000 0.641 58 G HN 0.441 nan 8.290 nan 0.000 0.527 59 Y N -1.279 119.029 120.300 0.013 0.000 2.570 59 Y HA 0.684 5.235 4.550 0.001 0.000 0.345 59 Y C 0.121 176.076 175.900 0.091 0.000 1.014 59 Y CA -1.152 56.883 58.100 -0.110 0.000 1.063 59 Y CB 2.444 40.525 38.460 -0.632 0.000 1.272 59 Y HN 0.115 nan 8.280 nan 0.000 0.477 60 V N 1.482 121.541 119.914 0.242 0.000 2.483 60 V HA 0.374 4.495 4.120 0.001 0.000 0.297 60 V C -0.348 175.903 176.094 0.262 0.000 1.027 60 V CA -0.789 61.687 62.300 0.293 0.000 0.855 60 V CB 1.665 33.596 31.823 0.180 0.000 0.995 60 V HN 0.789 nan 8.190 nan 0.000 0.424 61 S N 3.606 119.508 115.700 0.337 0.000 2.586 61 S HA 0.782 5.253 4.470 0.001 0.000 0.274 61 S C 0.069 174.785 174.600 0.194 0.000 1.281 61 S CA 0.066 58.430 58.200 0.273 0.000 1.035 61 S CB 1.113 64.503 63.200 0.317 0.000 0.962 61 S HN 1.076 nan 8.310 nan 0.000 0.512 62 T N 0.623 115.276 114.554 0.165 0.000 2.865 62 T HA 0.694 5.045 4.350 0.001 0.000 0.294 62 T C -0.686 174.109 174.700 0.157 0.000 1.119 62 T CA -0.790 61.406 62.100 0.159 0.000 1.007 62 T CB 1.316 70.263 68.868 0.132 0.000 1.225 62 T HN 0.443 nan 8.240 nan 0.000 0.515 63 S N 0.371 116.184 115.700 0.188 0.000 2.651 63 S HA 0.477 4.948 4.470 0.001 0.000 0.291 63 S C 1.418 176.157 174.600 0.232 0.000 1.141 63 S CA -0.928 57.383 58.200 0.184 0.000 1.027 63 S CB 0.903 64.209 63.200 0.176 0.000 1.043 63 S HN 0.863 nan 8.310 nan 0.000 0.530 64 I N -0.488 120.191 120.570 0.182 0.000 3.684 64 I HA 0.246 4.417 4.170 0.001 0.000 0.304 64 I C 0.411 176.662 176.117 0.224 0.000 1.278 64 I CA -0.120 61.295 61.300 0.192 0.000 1.272 64 I CB -0.193 37.878 38.000 0.118 0.000 1.029 64 I HN 0.416 nan 8.210 nan 0.000 0.458 65 S N -0.137 115.655 115.700 0.153 0.000 2.570 65 S HA 0.369 4.840 4.470 0.001 0.000 0.270 65 S C 0.041 174.361 174.600 -0.467 0.000 1.149 65 S CA -0.844 57.278 58.200 -0.130 0.000 0.837 65 S CB 2.042 65.189 63.200 -0.089 0.000 1.124 65 S HN 0.116 nan 8.310 nan 0.000 0.465 66 L N 1.975 122.581 121.223 -1.028 0.000 2.046 66 L HA 0.157 4.498 4.340 0.001 0.000 0.208 66 L C 2.676 179.385 176.870 -0.268 0.000 1.077 66 L CA 2.094 56.441 54.840 -0.822 0.000 0.747 66 L CB -0.901 40.694 42.059 -0.774 0.000 0.896 66 L HN 0.958 nan 8.230 nan 0.000 0.432 67 R N -0.931 119.450 120.500 -0.198 0.000 2.083 67 R HA -0.171 4.169 4.340 0.001 0.000 0.237 67 R C 2.202 178.493 176.300 -0.015 0.000 1.137 67 R CA 1.972 58.032 56.100 -0.067 0.000 0.951 67 R CB -0.378 29.880 30.300 -0.069 0.000 0.851 67 R HN 0.456 nan 8.270 nan 0.000 0.434 68 S N 0.306 115.993 115.700 -0.023 0.000 2.368 68 S HA -0.120 4.351 4.470 0.001 0.000 0.225 68 S C 1.970 176.608 174.600 0.064 0.000 1.030 68 S CA 1.180 59.392 58.200 0.021 0.000 0.999 68 S CB -0.208 63.012 63.200 0.034 0.000 0.844 68 S HN 0.591 nan 8.310 nan 0.000 0.459 69 A N 0.741 123.612 122.820 0.086 0.000 1.930 69 A HA -0.161 4.160 4.320 0.001 0.000 0.217 69 A C 1.874 179.576 177.584 0.197 0.000 1.175 69 A CA 1.646 53.776 52.037 0.155 0.000 0.627 69 A CB -0.926 18.209 19.000 0.225 0.000 0.815 69 A HN 0.720 nan 8.150 nan 0.000 0.443 70 H N -1.139 117.957 119.070 0.044 0.000 2.357 70 H HA -0.082 4.475 4.556 0.002 0.000 0.301 70 H C 2.103 177.469 175.328 0.064 0.000 1.082 70 H CA 1.338 57.425 56.048 0.065 0.000 1.342 70 H CB 0.056 29.813 29.762 -0.010 0.000 1.389 70 H HN 0.298 nan 8.280 nan 0.000 0.511 71 L N -0.048 121.205 121.223 0.050 0.000 2.046 71 L HA -0.148 4.193 4.340 0.001 0.000 0.208 71 L C 2.807 179.683 176.870 0.009 0.000 1.077 71 L CA 1.068 55.888 54.840 -0.035 0.000 0.747 71 L CB -0.708 41.329 42.059 -0.037 0.000 0.896 71 L HN 0.374 nan 8.230 nan 0.000 0.432 72 V N -0.137 119.802 119.914 0.042 0.000 2.343 72 V HA -0.190 3.931 4.120 0.001 0.000 0.247 72 V C 2.749 178.845 176.094 0.004 0.000 1.051 72 V CA 1.959 64.274 62.300 0.025 0.000 1.036 72 V CB -1.418 30.430 31.823 0.043 0.000 0.654 72 V HN 0.607 nan 8.190 nan 0.000 0.451 73 G N -1.139 107.687 108.800 0.044 0.000 2.422 73 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 73 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 73 G C 1.479 176.318 174.900 -0.101 0.000 1.146 73 G CA 0.444 45.498 45.100 -0.077 0.000 0.769 73 G HN 0.439 nan 8.290 nan 0.000 0.547 74 Q N 0.233 120.074 119.800 0.068 0.000 2.224 74 Q HA -0.048 4.293 4.340 0.001 0.000 0.203 74 Q C 2.725 178.723 176.000 -0.004 0.000 0.970 74 Q CA 1.382 57.219 55.803 0.057 0.000 0.865 74 Q CB -0.581 28.166 28.738 0.017 0.000 0.922 74 Q HN 0.453 nan 8.270 nan 0.000 0.445 75 T N 0.208 114.747 114.554 -0.024 0.000 2.770 75 T HA -0.033 4.318 4.350 0.001 0.000 0.263 75 T C 2.036 176.710 174.700 -0.043 0.000 1.039 75 T CA 1.319 63.401 62.100 -0.028 0.000 1.142 75 T CB -0.044 68.808 68.868 -0.026 0.000 0.868 75 T HN 0.132 nan 8.240 nan 0.000 0.435 76 I N 0.304 120.829 120.570 -0.075 0.000 2.867 76 I HA 0.299 4.470 4.170 0.001 0.000 0.265 76 I C 1.736 177.783 176.117 -0.116 0.000 1.162 76 I CA 0.508 61.754 61.300 -0.090 0.000 1.471 76 I CB -0.740 37.201 38.000 -0.098 0.000 1.123 76 I HN 0.299 nan 8.210 nan 0.000 0.440 77 L N 0.752 121.852 121.223 -0.204 0.000 3.014 77 L HA 0.283 4.624 4.340 0.001 0.000 0.263 77 L C 1.017 177.859 176.870 -0.046 0.000 1.207 77 L CA -0.142 54.570 54.840 -0.213 0.000 1.017 77 L CB 0.028 41.602 42.059 -0.808 0.000 1.360 77 L HN 0.323 nan 8.230 nan 0.000 0.560 78 S N -0.130 115.567 115.700 -0.004 0.000 2.560 78 S HA 0.388 4.859 4.470 0.001 0.000 0.284 78 S C 1.333 175.959 174.600 0.043 0.000 1.327 78 S CA 0.345 58.586 58.200 0.069 0.000 1.055 78 S CB 1.227 64.454 63.200 0.046 0.000 0.868 78 S HN 0.545 nan 8.310 nan 0.000 0.506 79 G N 1.152 109.985 108.800 0.055 0.000 2.195 79 G HA2 -0.203 3.758 3.960 0.001 0.000 0.246 79 G HA3 -0.203 3.758 3.960 0.001 0.000 0.246 79 G C -0.020 174.811 174.900 -0.114 0.000 0.984 79 G CA 0.060 45.145 45.100 -0.024 0.000 0.633 79 G HN 0.916 nan 8.290 nan 0.000 0.525 80 H N 1.483 120.552 119.070 -0.001 0.000 2.652 80 H HA 0.411 4.968 4.556 0.001 0.000 0.298 80 H C 1.843 177.143 175.328 -0.046 0.000 1.076 80 H CA 0.545 56.588 56.048 -0.008 0.000 1.360 80 H CB 1.573 31.349 29.762 0.023 0.000 1.421 80 H HN 0.369 nan 8.280 nan 0.000 0.464 81 S N 2.232 117.873 115.700 -0.097 0.000 2.419 81 S HA -0.062 4.409 4.470 0.001 0.000 0.233 81 S C 0.785 175.080 174.600 -0.509 0.000 1.016 81 S CA 0.616 58.528 58.200 -0.480 0.000 0.974 81 S CB 0.177 63.068 63.200 -0.516 0.000 0.786 81 S HN 0.464 nan 8.310 nan 0.000 0.492 82 T N 1.715 116.133 114.554 -0.226 0.000 2.928 82 T HA 0.624 4.975 4.350 0.001 0.000 0.296 82 T C -1.171 173.453 174.700 -0.126 0.000 1.000 82 T CA -0.712 61.224 62.100 -0.273 0.000 0.989 82 T CB 1.464 70.180 68.868 -0.254 0.000 1.005 82 T HN 0.516 nan 8.240 nan 0.000 0.442 83 Y N 0.868 120.951 120.300 -0.361 0.000 2.715 83 Y HA 0.851 5.402 4.550 0.001 0.000 0.331 83 Y C -2.018 173.545 175.900 -0.561 0.000 1.197 83 Y CA -1.714 56.188 58.100 -0.329 0.000 1.079 83 Y CB 1.060 39.388 38.460 -0.220 0.000 1.298 83 Y HN 0.514 nan 8.280 nan 0.000 0.477 84 Y N 0.702 121.050 120.300 0.079 0.000 2.536 84 Y HA 0.675 5.226 4.550 0.001 0.000 0.347 84 Y C -0.734 175.164 175.900 -0.003 0.000 1.000 84 Y CA -1.275 56.746 58.100 -0.131 0.000 1.051 84 Y CB 2.282 40.474 38.460 -0.448 0.000 1.259 84 Y HN 0.474 nan 8.280 nan 0.000 0.468 85 I N 3.203 123.845 120.570 0.121 0.000 2.382 85 I HA 0.250 4.420 4.170 0.001 0.000 0.285 85 I C -1.217 175.035 176.117 0.225 0.000 1.007 85 I CA -0.760 60.683 61.300 0.238 0.000 1.142 85 I CB 0.687 38.844 38.000 0.262 0.000 1.289 85 I HN 0.485 nan 8.210 nan 0.000 0.453 86 Y N 5.281 125.801 120.300 0.367 0.000 2.319 86 Y HA 0.311 4.862 4.550 0.001 0.000 0.328 86 Y C 0.324 176.356 175.900 0.219 0.000 1.133 86 Y CA -0.426 57.864 58.100 0.318 0.000 1.265 86 Y CB 1.137 39.737 38.460 0.233 0.000 1.218 86 Y HN 0.195 nan 8.280 nan 0.000 0.508 87 V N 6.108 126.181 119.914 0.265 0.000 2.370 87 V HA 0.376 4.496 4.120 0.001 0.000 0.279 87 V C -0.172 175.885 176.094 -0.061 0.000 1.029 87 V CA -0.715 61.574 62.300 -0.019 0.000 0.870 87 V CB 0.717 32.556 31.823 0.027 0.000 0.984 87 V HN 0.540 nan 8.190 nan 0.000 0.451 88 I N 3.775 124.227 120.570 -0.197 0.000 2.465 88 I HA 0.691 4.862 4.170 0.001 0.000 0.291 88 I C 0.524 176.537 176.117 -0.173 0.000 1.014 88 I CA -0.529 60.697 61.300 -0.124 0.000 1.093 88 I CB 1.963 39.928 38.000 -0.058 0.000 1.267 88 I HN 0.657 nan 8.210 nan 0.000 0.431 89 A N 3.551 126.291 122.820 -0.133 0.000 2.386 89 A HA 0.528 4.849 4.320 0.001 0.000 0.248 89 A C 0.411 177.964 177.584 -0.050 0.000 1.082 89 A CA -0.285 51.710 52.037 -0.070 0.000 0.789 89 A CB 0.085 19.107 19.000 0.038 0.000 1.025 89 A HN 0.753 nan 8.150 nan 0.000 0.490 90 T N -0.568 113.983 114.554 -0.005 0.000 2.907 90 T HA 0.619 4.970 4.350 0.001 0.000 0.298 90 T C -0.042 174.703 174.700 0.075 0.000 1.017 90 T CA 0.174 62.279 62.100 0.009 0.000 1.118 90 T CB 1.034 69.900 68.868 -0.002 0.000 0.948 90 T HN 1.950 nan 8.240 nan 0.000 0.531 91 A N 3.559 126.412 122.820 0.054 0.000 2.601 91 A HA 0.724 5.045 4.320 0.001 0.000 0.291 91 A C -2.751 174.827 177.584 -0.009 0.000 1.075 91 A CA -1.610 50.496 52.037 0.115 0.000 0.671 91 A CB 0.960 20.169 19.000 0.348 0.000 1.277 91 A HN 0.495 nan 8.150 nan 0.000 0.417 92 P HA 0.031 nan 4.420 nan 0.000 0.252 92 P C 0.393 177.557 177.300 -0.227 0.000 1.265 92 P CA 0.636 63.688 63.100 -0.079 0.000 0.775 92 P CB -0.289 31.431 31.700 0.035 0.000 1.128 93 N N -1.574 116.822 118.700 -0.506 0.000 2.398 93 N HA 0.001 4.741 4.740 0.001 0.000 0.188 93 N C 0.344 175.630 175.510 -0.372 0.000 1.122 93 N CA 0.459 53.172 53.050 -0.560 0.000 0.866 93 N CB -0.355 37.496 38.487 -1.060 0.000 0.970 93 N HN 0.061 nan 8.380 nan 0.000 0.462 94 M N 0.836 120.190 119.600 -0.409 0.000 2.238 94 M HA 0.360 4.841 4.480 0.001 0.000 0.350 94 M C -1.191 174.812 176.300 -0.494 0.000 1.138 94 M CA -0.486 54.647 55.300 -0.279 0.000 1.040 94 M CB 0.849 33.361 32.600 -0.146 0.000 1.639 94 M HN -0.144 nan 8.290 nan 0.000 0.451 95 F N 1.714 121.657 119.950 -0.012 0.000 2.520 95 F HA 0.339 4.867 4.527 0.002 0.000 0.322 95 F C 0.767 176.551 175.800 -0.026 0.000 1.103 95 F CA -0.978 56.999 58.000 -0.038 0.000 0.926 95 F CB 1.136 40.093 39.000 -0.072 0.000 1.154 95 F HN 0.482 nan 8.300 nan 0.000 0.453 96 N N 2.472 121.265 118.700 0.154 0.000 2.405 96 N HA 0.063 4.803 4.740 0.001 0.000 0.260 96 N C 0.803 176.384 175.510 0.119 0.000 1.152 96 N CA 0.219 53.336 53.050 0.110 0.000 0.948 96 N CB 1.307 39.843 38.487 0.083 0.000 1.111 96 N HN 0.482 nan 8.380 nan 0.000 0.485 97 V N 4.557 124.530 119.914 0.098 0.000 2.343 97 V HA -0.235 3.886 4.120 0.001 0.000 0.247 97 V C 1.965 178.126 176.094 0.111 0.000 1.051 97 V CA 1.688 64.032 62.300 0.075 0.000 1.036 97 V CB -0.612 31.252 31.823 0.067 0.000 0.654 97 V HN 0.721 nan 8.190 nan 0.000 0.451 98 N N 0.104 118.873 118.700 0.116 0.000 2.149 98 N HA -0.195 4.546 4.740 0.001 0.000 0.188 98 N C 1.430 177.031 175.510 0.152 0.000 1.019 98 N CA 1.414 54.540 53.050 0.127 0.000 0.857 98 N CB -0.146 38.402 38.487 0.101 0.000 0.997 98 N HN 0.504 nan 8.380 nan 0.000 0.426 99 D N 0.282 120.766 120.400 0.141 0.000 2.149 99 D HA -0.056 4.585 4.640 0.001 0.000 0.201 99 D C 2.062 178.514 176.300 0.253 0.000 0.972 99 D CA 0.657 54.753 54.000 0.161 0.000 0.835 99 D CB -0.191 40.677 40.800 0.113 0.000 0.966 99 D HN 0.054 nan 8.370 nan 0.000 0.476 100 V N 0.761 120.807 119.914 0.219 0.000 2.407 100 V HA -0.081 4.040 4.120 0.001 0.000 0.245 100 V C 2.336 178.742 176.094 0.521 0.000 1.041 100 V CA 0.915 63.385 62.300 0.283 0.000 1.040 100 V CB -0.184 31.661 31.823 0.036 0.000 0.671 100 V HN 0.170 nan 8.190 nan 0.000 0.455 101 L N -0.355 121.093 121.223 0.377 0.000 2.558 101 L HA 0.324 4.664 4.340 0.001 0.000 0.225 101 L C 1.734 178.985 176.870 0.634 0.000 1.128 101 L CA 0.627 55.744 54.840 0.462 0.000 0.868 101 L CB -0.950 41.262 42.059 0.255 0.000 1.006 101 L HN 0.522 nan 8.230 nan 0.000 0.454 102 G N 1.164 110.274 108.800 0.516 0.000 2.634 102 G HA2 -0.467 3.493 3.960 0.001 0.000 0.309 102 G HA3 -0.467 3.493 3.960 0.001 0.000 0.309 102 G C 1.000 176.001 174.900 0.167 0.000 1.265 102 G CA 0.591 45.917 45.100 0.376 0.000 0.998 102 G HN 0.364 nan 8.290 nan 0.000 0.551 103 A N -1.545 121.263 122.820 -0.019 0.000 2.178 103 A HA 0.239 4.560 4.320 0.001 0.000 0.218 103 A C 1.870 179.210 177.584 -0.407 0.000 1.157 103 A CA 2.273 54.134 52.037 -0.294 0.000 0.689 103 A CB -0.368 18.349 19.000 -0.472 0.000 0.787 103 A HN 0.816 nan 8.150 nan 0.000 0.465 104 Y N -0.340 120.015 120.300 0.093 0.000 2.457 104 Y HA 0.258 4.809 4.550 0.001 0.000 0.263 104 Y C 1.384 177.387 175.900 0.172 0.000 1.164 104 Y CA -0.315 57.833 58.100 0.079 0.000 1.274 104 Y CB -0.398 38.006 38.460 -0.093 0.000 1.097 104 Y HN 0.175 nan 8.280 nan 0.000 0.523 105 S N 3.490 119.323 115.700 0.222 0.000 2.509 105 S HA 0.016 4.487 4.470 0.001 0.000 0.287 105 S C -1.098 173.553 174.600 0.084 0.000 1.248 105 S CA -1.111 57.192 58.200 0.172 0.000 1.089 105 S CB 0.604 63.887 63.200 0.139 0.000 0.900 105 S HN 0.178 nan 8.310 nan 0.000 0.496 106 P HA -0.028 nan 4.420 nan 0.000 0.225 106 P C -0.242 176.746 177.300 -0.520 0.000 1.156 106 P CA 1.083 64.052 63.100 -0.219 0.000 0.787 106 P CB 0.049 31.602 31.700 -0.245 0.000 0.802 107 H N -0.891 118.208 119.070 0.049 0.000 2.439 107 H HA 0.220 4.777 4.556 0.001 0.000 0.228 107 H C -1.835 173.521 175.328 0.046 0.000 1.423 107 H CA -1.352 54.719 56.048 0.039 0.000 1.386 107 H CB 1.003 30.782 29.762 0.029 0.000 1.641 107 H HN 0.143 nan 8.280 nan 0.000 0.508 108 P HA -0.106 nan 4.420 nan 0.000 0.220 108 P C 0.888 178.238 177.300 0.083 0.000 1.148 108 P CA 0.889 64.041 63.100 0.087 0.000 0.803 108 P CB 0.578 32.311 31.700 0.055 0.000 0.782 109 D N -0.116 120.333 120.400 0.082 0.000 2.264 109 D HA -0.101 4.540 4.640 0.001 0.000 0.208 109 D C 1.748 178.091 176.300 0.071 0.000 0.966 109 D CA 0.747 54.787 54.000 0.067 0.000 0.864 109 D CB -0.446 40.389 40.800 0.059 0.000 0.933 109 D HN 0.212 nan 8.370 nan 0.000 0.499 110 E N 0.123 120.378 120.200 0.092 0.000 2.347 110 E HA -0.079 4.272 4.350 0.001 0.000 0.196 110 E C 0.584 177.234 176.600 0.083 0.000 1.008 110 E CA -0.032 56.417 56.400 0.081 0.000 0.852 110 E CB -0.498 29.252 29.700 0.084 0.000 0.783 110 E HN 0.476 nan 8.360 nan 0.000 0.505 111 Q N -0.224 119.629 119.800 0.087 0.000 2.439 111 Q HA -0.231 4.109 4.340 0.001 0.000 0.325 111 Q C -0.644 175.412 176.000 0.093 0.000 1.372 111 Q CA 0.533 56.386 55.803 0.084 0.000 0.909 111 Q CB -1.570 27.212 28.738 0.072 0.000 1.167 111 Q HN 0.578 nan 8.270 nan 0.000 0.418 112 E N -0.173 120.089 120.200 0.103 0.000 2.343 112 E HA 0.383 4.734 4.350 0.001 0.000 0.269 112 E C -0.356 176.307 176.600 0.106 0.000 1.047 112 E CA -0.372 56.096 56.400 0.112 0.000 0.874 112 E CB 1.305 31.082 29.700 0.129 0.000 1.033 112 E HN 0.024 nan 8.360 nan 0.000 0.409 113 V N 2.379 122.357 119.914 0.107 0.000 2.444 113 V HA 0.274 4.395 4.120 0.001 0.000 0.294 113 V C -0.472 175.683 176.094 0.101 0.000 1.022 113 V CA -0.595 61.761 62.300 0.093 0.000 0.850 113 V CB 1.785 33.652 31.823 0.073 0.000 0.992 113 V HN 0.575 nan 8.190 nan 0.000 0.426 114 S N 3.110 118.871 115.700 0.103 0.000 2.482 114 S HA 0.788 5.259 4.470 0.001 0.000 0.303 114 S C 0.010 174.727 174.600 0.194 0.000 1.091 114 S CA -0.492 57.773 58.200 0.108 0.000 1.057 114 S CB 1.832 64.983 63.200 -0.081 0.000 1.031 114 S HN 1.011 nan 8.310 nan 0.000 0.485 115 A N 3.035 125.947 122.820 0.152 0.000 2.252 115 A HA 0.540 4.861 4.320 0.001 0.000 0.309 115 A C -0.290 177.293 177.584 -0.001 0.000 1.285 115 A CA -0.561 51.515 52.037 0.066 0.000 0.900 115 A CB 0.063 19.070 19.000 0.012 0.000 1.157 115 A HN 0.678 nan 8.150 nan 0.000 0.536 116 L N 3.748 124.907 121.223 -0.107 0.000 2.433 116 L HA 0.501 4.842 4.340 0.001 0.000 0.275 116 L C 1.092 177.792 176.870 -0.284 0.000 1.128 116 L CA 1.608 56.115 54.840 -0.556 0.000 0.875 116 L CB -0.436 41.402 42.059 -0.370 0.000 1.171 116 L HN 1.525 nan 8.230 nan 0.000 0.463 117 G N 2.867 111.483 108.800 -0.308 0.000 2.176 117 G HA2 0.071 4.032 3.960 0.001 0.000 0.253 117 G HA3 0.071 4.032 3.960 0.001 0.000 0.253 117 G C 1.013 175.888 174.900 -0.042 0.000 0.979 117 G CA 0.288 45.317 45.100 -0.118 0.000 0.641 117 G HN 2.127 nan 8.290 nan 0.000 0.530 118 G N -1.137 107.641 108.800 -0.036 0.000 2.660 118 G HA2 0.145 4.106 3.960 0.001 0.000 0.247 118 G HA3 0.145 4.106 3.960 0.001 0.000 0.247 118 G C -0.414 174.502 174.900 0.026 0.000 1.328 118 G CA -0.247 44.865 45.100 0.019 0.000 0.884 118 G HN 1.272 nan 8.290 nan 0.000 0.531 119 I N 2.085 122.678 120.570 0.037 0.000 2.390 119 I HA 0.336 4.507 4.170 0.001 0.000 0.283 119 I C -2.148 174.009 176.117 0.067 0.000 1.016 119 I CA -2.027 59.297 61.300 0.040 0.000 1.151 119 I CB 2.215 40.225 38.000 0.017 0.000 1.293 119 I HN 0.196 nan 8.210 nan 0.000 0.458 120 P HA -0.089 nan 4.420 nan 0.000 0.267 120 P C 0.368 177.772 177.300 0.172 0.000 1.200 120 P CA 0.041 63.232 63.100 0.152 0.000 0.772 120 P CB 0.526 32.342 31.700 0.193 0.000 0.855 121 Y N 2.909 123.247 120.300 0.063 0.000 2.151 121 Y HA -0.294 4.257 4.550 0.001 0.000 0.284 121 Y C 2.316 178.299 175.900 0.138 0.000 1.166 121 Y CA 2.610 60.763 58.100 0.088 0.000 1.163 121 Y CB -0.894 37.624 38.460 0.097 0.000 0.974 121 Y HN 0.395 nan 8.280 nan 0.000 0.511 122 S N -0.825 114.979 115.700 0.173 0.000 2.474 122 S HA -0.236 4.235 4.470 0.001 0.000 0.235 122 S C 1.867 176.518 174.600 0.086 0.000 0.997 122 S CA 1.218 59.509 58.200 0.153 0.000 0.949 122 S CB -0.518 62.827 63.200 0.241 0.000 0.766 122 S HN 0.728 nan 8.310 nan 0.000 0.517 123 Q N 0.251 119.971 119.800 -0.132 0.000 2.451 123 Q HA 0.288 4.628 4.340 0.001 0.000 0.206 123 Q C -0.194 175.705 176.000 -0.169 0.000 0.947 123 Q CA 0.082 55.549 55.803 -0.560 0.000 0.937 123 Q CB 0.040 28.548 28.738 -0.384 0.000 1.025 123 Q HN 0.630 nan 8.270 nan 0.000 0.511 124 I N 1.720 122.272 120.570 -0.031 0.000 2.301 124 I HA -0.017 4.153 4.170 0.001 0.000 0.292 124 I C 0.336 176.404 176.117 -0.082 0.000 1.046 124 I CA -0.345 60.963 61.300 0.014 0.000 1.282 124 I CB 0.566 38.639 38.000 0.121 0.000 1.409 124 I HN 0.205 nan 8.210 nan 0.000 0.484 125 Y N 7.251 127.286 120.300 -0.442 0.000 2.242 125 Y HA 0.102 4.653 4.550 0.002 0.000 0.291 125 Y C 1.171 176.714 175.900 -0.595 0.000 1.137 125 Y CA 1.326 58.866 58.100 -0.933 0.000 1.181 125 Y CB 0.257 38.195 38.460 -0.869 0.000 0.989 125 Y HN 0.585 nan 8.280 nan 0.000 0.527 126 G N -2.352 106.239 108.800 -0.348 0.000 2.325 126 G HA2 0.352 4.313 3.960 0.001 0.000 0.295 126 G HA3 0.352 4.313 3.960 0.001 0.000 0.295 126 G C -2.255 172.537 174.900 -0.180 0.000 1.274 126 G CA -0.474 44.225 45.100 -0.667 0.000 0.857 126 G HN 0.370 nan 8.290 nan 0.000 0.499 127 W N -1.706 119.508 121.300 -0.144 0.000 3.296 127 W HA 0.783 5.444 4.660 0.001 0.000 0.314 127 W C -1.932 174.494 176.519 -0.155 0.000 1.238 127 W CA -1.767 55.480 57.345 -0.163 0.000 1.193 127 W CB 0.641 29.922 29.460 -0.299 0.000 1.383 127 W HN 0.555 nan 8.180 nan 0.000 0.545 128 Y N 1.184 121.633 120.300 0.249 0.000 2.387 128 Y HA 0.750 5.301 4.550 0.002 0.000 0.330 128 Y C 1.077 177.048 175.900 0.118 0.000 1.133 128 Y CA -0.873 57.323 58.100 0.160 0.000 1.152 128 Y CB 0.920 39.385 38.460 0.009 0.000 1.215 128 Y HN 0.755 nan 8.280 nan 0.000 0.466 129 R N 1.012 121.638 120.500 0.210 0.000 2.349 129 R HA 0.737 5.078 4.340 0.001 0.000 0.299 129 R C -1.409 174.702 176.300 -0.315 0.000 1.027 129 R CA -0.723 55.257 56.100 -0.201 0.000 0.958 129 R CB 0.444 30.672 30.300 -0.119 0.000 1.047 129 R HN 0.596 nan 8.270 nan 0.000 0.468 130 V N 2.133 121.685 119.914 -0.603 0.000 2.378 130 V HA 0.635 4.755 4.120 0.001 0.000 0.288 130 V C 0.215 175.973 176.094 -0.560 0.000 1.016 130 V CA -0.381 61.520 62.300 -0.665 0.000 0.840 130 V CB 0.932 32.014 31.823 -1.234 0.000 0.994 130 V HN 1.153 nan 8.190 nan 0.000 0.431 131 H N 2.761 121.644 119.070 -0.311 0.000 2.551 131 H HA 0.645 5.202 4.556 0.001 0.000 0.321 131 H C 0.061 175.360 175.328 -0.047 0.000 1.028 131 H CA -1.128 54.770 56.048 -0.249 0.000 1.215 131 H CB 0.573 30.274 29.762 -0.103 0.000 1.414 131 H HN 0.847 nan 8.280 nan 0.000 0.480 132 F N 2.043 121.966 119.950 -0.045 0.000 3.067 132 F HA -0.217 4.310 4.527 0.001 0.000 0.279 132 F C 1.873 177.687 175.800 0.022 0.000 0.945 132 F CA 1.849 59.851 58.000 0.005 0.000 0.948 132 F CB -1.577 37.422 39.000 -0.001 0.000 0.898 132 F HN 1.616 nan 8.300 nan 0.000 0.746 133 G N -1.851 107.019 108.800 0.116 0.000 2.205 133 G HA2 -0.240 3.720 3.960 0.001 0.000 0.261 133 G HA3 -0.240 3.720 3.960 0.001 0.000 0.261 133 G C 0.021 175.021 174.900 0.166 0.000 0.980 133 G CA -0.042 45.163 45.100 0.175 0.000 0.632 133 G HN 0.749 nan 8.290 nan 0.000 0.533 134 V N 2.034 121.992 119.914 0.074 0.000 2.364 134 V HA 0.548 4.668 4.120 0.001 0.000 0.272 134 V C 0.704 176.755 176.094 -0.072 0.000 1.036 134 V CA -0.704 61.628 62.300 0.053 0.000 0.880 134 V CB 1.404 33.261 31.823 0.057 0.000 0.991 134 V HN 0.447 nan 8.190 nan 0.000 0.460 135 L N 5.317 126.470 121.223 -0.116 0.000 2.534 135 L HA 0.232 4.573 4.340 0.001 0.000 0.271 135 L C 0.289 177.068 176.870 -0.151 0.000 1.178 135 L CA 0.555 55.218 54.840 -0.295 0.000 0.907 135 L CB 0.359 42.145 42.059 -0.455 0.000 1.164 135 L HN 0.683 nan 8.230 nan 0.000 0.482 136 D N 3.861 124.195 120.400 -0.109 0.000 2.308 136 D HA 0.210 4.851 4.640 0.001 0.000 0.251 136 D C 0.924 177.245 176.300 0.035 0.000 1.127 136 D CA 0.652 54.642 54.000 -0.017 0.000 0.876 136 D CB 1.655 42.470 40.800 0.025 0.000 1.176 136 D HN 0.748 nan 8.370 nan 0.000 0.446 137 E N 2.084 122.299 120.200 0.025 0.000 2.418 137 E HA -0.094 4.257 4.350 0.001 0.000 0.197 137 E C 0.949 177.646 176.600 0.160 0.000 1.026 137 E CA 0.514 56.949 56.400 0.057 0.000 0.862 137 E CB -0.397 nan 29.700 nan 0.000 0.799 137 E HN 0.393 nan 8.360 nan 0.000 0.518 138 Q N 0.333 120.174 119.800 0.069 0.000 2.296 138 Q HA 0.417 4.758 4.340 0.001 0.000 0.263 138 Q C -0.378 175.463 176.000 -0.265 0.000 1.026 138 Q CA -0.431 55.312 55.803 -0.100 0.000 0.912 138 Q CB 0.134 28.753 28.738 -0.198 0.000 1.198 138 Q HN 0.572 nan 8.270 nan 0.000 0.407 139 L N 5.774 126.785 121.223 -0.353 0.000 2.281 139 L HA 0.415 4.755 4.340 0.001 0.000 0.285 139 L C -0.600 175.875 176.870 -0.659 0.000 1.074 139 L CA 0.057 54.486 54.840 -0.684 0.000 0.817 139 L CB 0.581 42.289 42.059 -0.586 0.000 1.168 139 L HN 0.862 nan 8.230 nan 0.000 0.434 140 H N 4.725 123.461 119.070 -0.556 0.000 2.620 140 H HA 0.488 5.045 4.556 0.001 0.000 0.313 140 H C -0.283 174.470 175.328 -0.958 0.000 1.075 140 H CA -0.447 55.227 56.048 -0.625 0.000 1.397 140 H CB 0.719 30.148 29.762 -0.556 0.000 1.446 140 H HN 0.401 nan 8.280 nan 0.000 0.493 141 R N 2.233 122.356 120.500 -0.629 0.000 2.404 141 R HA 0.166 4.507 4.340 0.001 0.000 0.291 141 R C -0.127 175.761 176.300 -0.687 0.000 1.025 141 R CA -0.833 54.825 56.100 -0.736 0.000 0.991 141 R CB 0.931 30.909 30.300 -0.536 0.000 1.053 141 R HN 0.593 nan 8.270 nan 0.000 0.479 142 N N 1.663 119.935 118.700 -0.713 0.000 2.422 142 N HA 0.069 4.809 4.740 0.001 0.000 0.264 142 N C 0.639 176.049 175.510 -0.167 0.000 1.063 142 N CA -0.062 52.738 53.050 -0.416 0.000 0.959 142 N CB 0.793 39.070 38.487 -0.351 0.000 1.087 142 N HN 0.388 nan 8.380 nan 0.000 0.483 143 R N 2.075 122.555 120.500 -0.034 0.000 2.189 143 R HA 0.008 4.349 4.340 0.001 0.000 0.223 143 R C 1.509 177.856 176.300 0.079 0.000 1.092 143 R CA 1.105 57.227 56.100 0.036 0.000 0.989 143 R CB 0.010 30.358 30.300 0.080 0.000 0.876 143 R HN 0.641 nan 8.270 nan 0.000 0.457 144 G N -0.084 108.741 108.800 0.042 0.000 2.679 144 G HA2 -0.216 3.744 3.960 0.001 0.000 0.212 144 G HA3 -0.216 3.744 3.960 0.001 0.000 0.212 144 G C 0.166 175.091 174.900 0.042 0.000 1.137 144 G CA -0.175 44.963 45.100 0.064 0.000 0.787 144 G HN 0.210 nan 8.290 nan 0.000 0.534 145 Y N 1.675 121.911 120.300 -0.106 0.000 2.397 145 Y HA 0.492 5.042 4.550 0.001 0.000 0.335 145 Y C 0.029 175.984 175.900 0.092 0.000 1.213 145 Y CA -0.857 57.232 58.100 -0.018 0.000 1.391 145 Y CB 0.715 39.120 38.460 -0.091 0.000 1.293 145 Y HN -0.122 nan 8.280 nan 0.000 0.557 146 R N 5.050 125.211 120.500 -0.565 0.000 2.412 146 R HA 0.104 4.445 4.340 0.001 0.000 0.304 146 R C -0.234 175.708 176.300 -0.597 0.000 1.066 146 R CA -0.504 55.362 56.100 -0.391 0.000 0.923 146 R CB 1.019 31.231 30.300 -0.146 0.000 1.156 146 R HN 0.866 nan 8.270 nan 0.000 0.513 147 D N 1.995 122.097 120.400 -0.496 0.000 2.123 147 D HA -0.048 4.593 4.640 0.001 0.000 0.200 147 D C 1.447 177.737 176.300 -0.017 0.000 0.976 147 D CA 1.411 55.304 54.000 -0.177 0.000 0.831 147 D CB 0.577 41.482 40.800 0.175 0.000 0.974 147 D HN 0.318 nan 8.370 nan 0.000 0.469 148 R N -0.931 119.558 120.500 -0.019 0.000 2.073 148 R HA -0.169 4.171 4.340 0.001 0.000 0.234 148 R C 2.287 178.575 176.300 -0.020 0.000 1.134 148 R CA 1.259 57.357 56.100 -0.003 0.000 0.952 148 R CB -0.651 29.649 30.300 -0.001 0.000 0.850 148 R HN 0.332 nan 8.270 nan 0.000 0.433 149 Y N 0.393 120.581 120.300 -0.187 0.000 2.097 149 Y HA -0.292 4.259 4.550 0.002 0.000 0.282 149 Y C 1.803 177.524 175.900 -0.297 0.000 1.152 149 Y CA 1.622 59.544 58.100 -0.296 0.000 1.136 149 Y CB -0.363 37.822 38.460 -0.459 0.000 0.975 149 Y HN -0.002 nan 8.280 nan 0.000 0.498 150 Y N -1.001 119.244 120.300 -0.092 0.000 2.420 150 Y HA -0.045 4.506 4.550 0.001 0.000 0.292 150 Y C 2.607 178.467 175.900 -0.067 0.000 1.119 150 Y CA 1.284 59.323 58.100 -0.100 0.000 1.229 150 Y CB -0.429 38.076 38.460 0.075 0.000 1.026 150 Y HN 0.028 nan 8.280 nan 0.000 0.554 151 S N -0.188 115.565 115.700 0.088 0.000 2.515 151 S HA -0.122 4.348 4.470 0.001 0.000 0.231 151 S C 1.590 176.180 174.600 -0.017 0.000 0.987 151 S CA 0.857 59.090 58.200 0.054 0.000 0.936 151 S CB -0.315 62.925 63.200 0.066 0.000 0.766 151 S HN 0.451 nan 8.310 nan 0.000 0.528 152 N N 0.679 119.327 118.700 -0.086 0.000 2.398 152 N HA 0.177 4.918 4.740 0.001 0.000 0.188 152 N C -0.161 175.266 175.510 -0.139 0.000 1.122 152 N CA 0.189 53.169 53.050 -0.117 0.000 0.866 152 N CB 0.122 38.515 38.487 -0.156 0.000 0.970 152 N HN 0.294 nan 8.380 nan 0.000 0.462 153 L N -0.526 120.619 121.223 -0.130 0.000 2.319 153 L HA 0.512 4.853 4.340 0.001 0.000 0.267 153 L C -0.386 176.465 176.870 -0.031 0.000 1.011 153 L CA -0.958 53.819 54.840 -0.106 0.000 0.818 153 L CB 1.807 43.777 42.059 -0.148 0.000 1.316 153 L HN 0.002 nan 8.230 nan 0.000 0.432 154 D N 0.312 120.694 120.400 -0.029 0.000 2.566 154 D HA 0.456 5.097 4.640 0.001 0.000 0.254 154 D C -0.400 175.879 176.300 -0.036 0.000 1.090 154 D CA -0.495 53.492 54.000 -0.022 0.000 1.034 154 D CB 2.668 43.453 40.800 -0.025 0.000 1.434 154 D HN 0.420 nan 8.370 nan 0.000 0.509 155 I N -1.170 119.370 120.570 -0.050 0.000 3.112 155 I HA 0.384 4.555 4.170 0.001 0.000 0.284 155 I C 0.378 176.413 176.117 -0.138 0.000 1.227 155 I CA -0.603 60.634 61.300 -0.105 0.000 1.369 155 I CB 0.409 38.352 38.000 -0.095 0.000 1.376 155 I HN 0.229 nan 8.210 nan 0.000 0.608 156 A N 4.669 127.326 122.820 -0.272 0.000 2.462 156 A HA 0.470 4.790 4.320 0.001 0.000 0.243 156 A C -2.086 175.417 177.584 -0.136 0.000 1.076 156 A CA -1.185 50.699 52.037 -0.254 0.000 0.773 156 A CB -0.784 17.880 19.000 -0.560 0.000 1.010 156 A HN 0.722 nan 8.150 nan 0.000 0.493 157 P HA 0.180 nan 4.420 nan 0.000 0.272 157 P C 0.732 178.001 177.300 -0.052 0.000 1.223 157 P CA 0.420 63.499 63.100 -0.035 0.000 0.784 157 P CB 0.987 32.675 31.700 -0.020 0.000 0.923 158 A N 3.096 125.842 122.820 -0.123 0.000 1.978 158 A HA -0.159 4.162 4.320 0.001 0.000 0.220 158 A C 2.221 179.273 177.584 -0.887 0.000 1.170 158 A CA 2.102 53.927 52.037 -0.354 0.000 0.636 158 A CB -1.546 17.276 19.000 -0.296 0.000 0.810 158 A HN 0.603 nan 8.150 nan 0.000 0.448 159 A N -0.280 122.183 122.820 -0.595 0.000 2.024 159 A HA -0.163 4.158 4.320 0.001 0.000 0.220 159 A C 1.548 178.923 177.584 -0.349 0.000 1.164 159 A CA 1.792 53.537 52.037 -0.487 0.000 0.643 159 A CB -0.417 18.552 19.000 -0.052 0.000 0.806 159 A HN 0.445 nan 8.150 nan 0.000 0.451 160 D N -1.062 119.260 120.400 -0.129 0.000 2.355 160 D HA 0.077 4.717 4.640 0.001 0.000 0.218 160 D C 1.708 178.042 176.300 0.057 0.000 1.004 160 D CA 1.089 55.140 54.000 0.084 0.000 0.880 160 D CB 0.001 40.971 40.800 0.283 0.000 0.911 160 D HN 0.459 nan 8.370 nan 0.000 0.528 161 G N -0.907 107.791 108.800 -0.171 0.000 2.784 161 G HA2 -0.103 3.858 3.960 0.001 0.000 0.208 161 G HA3 -0.103 3.858 3.960 0.001 0.000 0.208 161 G C 0.990 175.716 174.900 -0.290 0.000 1.120 161 G CA -0.170 44.618 45.100 -0.521 0.000 0.774 161 G HN 0.119 nan 8.290 nan 0.000 0.528 162 Y N 1.798 122.017 120.300 -0.136 0.000 2.165 162 Y HA -0.078 4.473 4.550 0.002 0.000 0.286 162 Y C 2.869 178.918 175.900 0.248 0.000 1.155 162 Y CA 0.797 58.930 58.100 0.055 0.000 1.164 162 Y CB -0.932 37.481 38.460 -0.080 0.000 0.978 162 Y HN 0.183 nan 8.280 nan 0.000 0.513 163 G N -0.785 108.177 108.800 0.270 0.000 2.509 163 G HA2 -0.091 3.870 3.960 0.001 0.000 0.218 163 G HA3 -0.091 3.870 3.960 0.001 0.000 0.218 163 G C 1.258 176.287 174.900 0.214 0.000 1.124 163 G CA 0.448 45.743 45.100 0.325 0.000 0.776 163 G HN 0.404 nan 8.290 nan 0.000 0.547 164 L N 0.446 121.693 121.223 0.039 0.000 2.700 164 L HA 0.328 4.669 4.340 0.001 0.000 0.234 164 L C 2.688 179.478 176.870 -0.132 0.000 1.156 164 L CA 0.085 54.880 54.840 -0.075 0.000 0.946 164 L CB 0.373 42.253 42.059 -0.298 0.000 1.216 164 L HN 0.186 nan 8.230 nan 0.000 0.493 165 A N 0.540 123.293 122.820 -0.111 0.000 1.940 165 A HA -0.035 4.286 4.320 0.001 0.000 0.219 165 A C 2.005 179.227 177.584 -0.603 0.000 1.176 165 A CA 1.586 53.326 52.037 -0.495 0.000 0.631 165 A CB -0.601 17.869 19.000 -0.883 0.000 0.814 165 A HN 0.567 nan 8.150 nan 0.000 0.446 166 G N -2.977 105.669 108.800 -0.256 0.000 2.141 166 G HA2 -0.217 3.744 3.960 0.001 0.000 0.242 166 G HA3 -0.217 3.744 3.960 0.001 0.000 0.242 166 G C 0.021 174.868 174.900 -0.087 0.000 0.982 166 G CA 0.011 45.073 45.100 -0.065 0.000 0.662 166 G HN 0.379 nan 8.290 nan 0.000 0.527 167 F N 1.439 121.214 119.950 -0.292 0.000 2.595 167 F HA 0.374 4.902 4.527 0.002 0.000 0.359 167 F C -0.976 174.840 175.800 0.027 0.000 1.147 167 F CA -1.419 56.176 58.000 -0.673 0.000 1.341 167 F CB -0.179 37.887 39.000 -1.556 0.000 1.104 167 F HN -0.068 nan 8.300 nan 0.000 0.603 168 P HA 0.013 nan 4.420 nan 0.000 0.270 168 P C -1.915 175.606 177.300 0.368 0.000 1.223 168 P CA -0.962 62.299 63.100 0.268 0.000 0.785 168 P CB 0.068 31.887 31.700 0.198 0.000 0.923 169 P HA -0.199 nan 4.420 nan 0.000 0.218 169 P C 1.058 178.488 177.300 0.217 0.000 1.148 169 P CA 1.663 64.875 63.100 0.187 0.000 0.822 169 P CB -0.201 31.531 31.700 0.053 0.000 0.784 170 E N -0.944 119.342 120.200 0.144 0.000 2.502 170 E HA -0.128 4.223 4.350 0.001 0.000 0.194 170 E C 0.543 177.153 176.600 0.017 0.000 1.062 170 E CA 0.103 56.543 56.400 0.067 0.000 0.867 170 E CB -1.015 28.697 29.700 0.020 0.000 0.888 170 E HN 0.338 nan 8.360 nan 0.000 0.510 171 H N 2.512 121.541 119.070 -0.069 0.000 2.764 171 H HA 0.032 4.589 4.556 0.001 0.000 0.341 171 H C 1.378 176.447 175.328 -0.432 0.000 1.072 171 H CA 0.963 56.797 56.048 -0.358 0.000 1.444 171 H CB 1.202 30.590 29.762 -0.624 0.000 1.458 171 H HN 0.082 nan 8.280 nan 0.000 0.572 172 R N 3.296 123.480 120.500 -0.526 0.000 2.159 172 R HA -0.066 4.275 4.340 0.001 0.000 0.237 172 R C 2.086 178.185 176.300 -0.336 0.000 1.131 172 R CA 0.951 56.847 56.100 -0.341 0.000 0.982 172 R CB -1.687 28.409 30.300 -0.341 0.000 0.868 172 R HN 0.638 nan 8.270 nan 0.000 0.453 173 A N 0.544 122.967 122.820 -0.662 0.000 1.940 173 A HA -0.083 4.238 4.320 0.001 0.000 0.219 173 A C 2.149 179.491 177.584 -0.404 0.000 1.176 173 A CA 1.367 52.817 52.037 -0.978 0.000 0.631 173 A CB -1.115 16.266 19.000 -2.698 0.000 0.814 173 A HN 0.801 nan 8.150 nan 0.000 0.446 174 W N -0.911 120.258 121.300 -0.219 0.000 2.468 174 W HA -0.062 4.599 4.660 0.001 0.000 0.262 174 W C 2.586 179.107 176.519 0.004 0.000 1.241 174 W CA 0.957 58.290 57.345 -0.021 0.000 1.232 174 W CB 0.176 29.623 29.460 -0.023 0.000 1.124 174 W HN 0.391 nan 8.180 nan 0.000 0.597 175 R N 0.992 121.590 120.500 0.163 0.000 2.393 175 R HA 0.215 4.556 4.340 0.001 0.000 0.244 175 R C -0.028 176.314 176.300 0.071 0.000 0.920 175 R CA 0.368 56.524 56.100 0.093 0.000 1.076 175 R CB -0.682 29.645 30.300 0.046 0.000 1.119 175 R HN 0.242 nan 8.270 nan 0.000 0.524 176 E N 0.034 120.310 120.200 0.126 0.000 2.299 176 E HA 0.313 4.664 4.350 0.001 0.000 0.265 176 E C -1.033 175.649 176.600 0.136 0.000 0.911 176 E CA -0.946 55.543 56.400 0.149 0.000 0.789 176 E CB 1.715 31.561 29.700 0.243 0.000 1.246 176 E HN 0.421 nan 8.360 nan 0.000 0.427 177 E N 2.043 122.238 120.200 -0.009 0.000 2.343 177 E HA 0.081 4.432 4.350 0.001 0.000 0.269 177 E C -1.660 174.690 176.600 -0.417 0.000 1.047 177 E CA -1.587 54.698 56.400 -0.192 0.000 0.874 177 E CB 0.780 30.410 29.700 -0.116 0.000 1.033 177 E HN 0.325 nan 8.360 nan 0.000 0.409 178 P HA -0.040 nan 4.420 nan 0.000 0.251 178 P C 0.635 177.669 177.300 -0.444 0.000 1.223 178 P CA 0.500 63.176 63.100 -0.707 0.000 0.796 178 P CB 0.235 31.198 31.700 -1.228 0.000 1.068 179 W N 0.123 121.360 121.300 -0.106 0.000 2.425 179 W HA 0.012 4.673 4.660 0.001 0.000 0.277 179 W C 2.044 178.689 176.519 0.211 0.000 1.231 179 W CA 0.035 57.472 57.345 0.154 0.000 1.248 179 W CB -1.022 28.498 29.460 0.101 0.000 1.117 179 W HN -0.021 nan 8.180 nan 0.000 0.568 180 I N 0.846 121.520 120.570 0.174 0.000 2.248 180 I HA -0.360 3.811 4.170 0.001 0.000 0.248 180 I C 2.233 178.310 176.117 -0.067 0.000 1.107 180 I CA 1.735 63.043 61.300 0.012 0.000 1.373 180 I CB -0.244 37.640 38.000 -0.194 0.000 1.055 180 I HN -0.047 nan 8.210 nan 0.000 0.418 181 H N -1.035 118.032 119.070 -0.005 0.000 2.547 181 H HA 0.038 4.595 4.556 0.001 0.000 0.266 181 H C 0.669 175.816 175.328 -0.303 0.000 0.988 181 H CA 0.877 56.801 56.048 -0.206 0.000 1.147 181 H CB -0.224 29.312 29.762 -0.376 0.000 1.365 181 H HN 0.641 nan 8.280 nan 0.000 0.589 182 H N -1.131 118.109 119.070 0.282 0.000 3.230 182 H HA 0.421 4.978 4.556 0.001 0.000 0.259 182 H C 0.609 176.075 175.328 0.229 0.000 1.195 182 H CA -0.000 56.215 56.048 0.278 0.000 1.112 182 H CB 0.858 30.843 29.762 0.371 0.000 1.638 182 H HN 0.169 nan 8.280 nan 0.000 0.624 183 A N 2.448 125.413 122.820 0.241 0.000 2.524 183 A HA 0.212 4.533 4.320 0.001 0.000 0.250 183 A C -2.066 175.385 177.584 -0.222 0.000 1.078 183 A CA -0.965 50.991 52.037 -0.134 0.000 0.761 183 A CB -0.085 18.823 19.000 -0.155 0.000 1.012 183 A HN 0.078 nan 8.150 nan 0.000 0.500 184 P HA 0.202 nan 4.420 nan 0.000 0.268 184 P C -2.523 174.636 177.300 -0.235 0.000 1.208 184 P CA -0.900 62.062 63.100 -0.231 0.000 0.777 184 P CB -0.332 31.223 31.700 -0.242 0.000 0.875 185 P HA 0.024 nan 4.420 nan 0.000 0.260 185 P C 1.011 178.230 177.300 -0.136 0.000 1.185 185 P CA 1.608 64.643 63.100 -0.108 0.000 0.763 185 P CB -0.172 31.491 31.700 -0.061 0.000 0.776 186 G N 1.852 110.568 108.800 -0.140 0.000 2.284 186 G HA2 -0.231 3.730 3.960 0.001 0.000 0.216 186 G HA3 -0.231 3.730 3.960 0.001 0.000 0.216 186 G C 0.160 174.944 174.900 -0.193 0.000 1.009 186 G CA -0.258 44.763 45.100 -0.131 0.000 0.625 186 G HN 0.626 nan 8.290 nan 0.000 0.501 187 c N 2.241 120.622 118.600 -0.365 0.000 2.514 187 c HA 0.696 5.267 4.570 0.001 0.000 0.392 187 c C 1.459 175.316 174.090 -0.389 0.000 1.294 187 c CA 0.759 56.708 56.329 -0.632 0.000 1.957 187 c CB -0.143 41.428 42.510 -1.566 0.000 2.541 187 c HN 2.191 nan 8.230 nan 0.000 0.569 199 c N 1.666 120.234 118.600 -0.053 0.000 2.413 199 c HA -0.077 4.494 4.570 0.001 0.000 0.277 199 c C 2.243 176.308 174.090 -0.041 0.000 1.228 199 c CA 1.783 58.059 56.329 -0.090 0.000 1.731 199 c CB -0.753 41.697 42.510 -0.100 0.000 2.042 199 c HN 0.585 nan 8.230 nan 0.000 0.468 200 D N 0.200 120.603 120.400 0.005 0.000 2.178 200 D HA -0.005 4.636 4.640 0.001 0.000 0.202 200 D C 2.474 178.785 176.300 0.018 0.000 0.974 200 D CA 1.791 55.809 54.000 0.031 0.000 0.841 200 D CB -0.482 40.345 40.800 0.046 0.000 0.953 200 D HN 0.833 nan 8.370 nan 0.000 0.478 201 E N 1.346 121.549 120.200 0.005 0.000 2.072 201 E HA -0.177 4.174 4.350 0.001 0.000 0.191 201 E C 2.161 178.761 176.600 0.001 0.000 0.985 201 E CA 1.223 57.626 56.400 0.004 0.000 0.801 201 E CB -0.728 28.972 29.700 -0.000 0.000 0.750 201 E HN 0.115 nan 8.360 nan 0.000 0.452 202 K N -0.371 120.021 120.400 -0.015 0.000 2.155 202 K HA -0.025 4.296 4.320 0.001 0.000 0.203 202 K C 2.704 179.300 176.600 -0.006 0.000 1.052 202 K CA 1.143 57.419 56.287 -0.017 0.000 0.948 202 K CB -0.752 31.721 32.500 -0.045 0.000 0.728 202 K HN 0.659 nan 8.250 nan 0.000 0.448 203 T N 0.824 115.374 114.554 -0.006 0.000 2.684 203 T HA -0.231 4.120 4.350 0.001 0.000 0.267 203 T C 2.066 176.785 174.700 0.032 0.000 1.036 203 T CA 2.028 64.141 62.100 0.023 0.000 1.148 203 T CB -0.303 68.596 68.868 0.052 0.000 0.863 203 T HN 0.382 nan 8.240 nan 0.000 0.436 204 Q N 1.514 121.332 119.800 0.030 0.000 2.050 204 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 204 Q C 2.396 178.416 176.000 0.032 0.000 0.980 204 Q CA 2.419 58.241 55.803 0.031 0.000 0.840 204 Q CB -0.527 28.227 28.738 0.027 0.000 0.898 204 Q HN 0.602 nan 8.270 nan 0.000 0.424 205 S N -0.412 115.306 115.700 0.029 0.000 2.402 205 S HA -0.097 4.373 4.470 0.001 0.000 0.229 205 S C 1.988 176.619 174.600 0.052 0.000 1.021 205 S CA 1.049 59.270 58.200 0.035 0.000 0.974 205 S CB -0.553 62.663 63.200 0.026 0.000 0.800 205 S HN 0.441 nan 8.310 nan 0.000 0.484 206 L N 1.359 122.614 121.223 0.053 0.000 2.056 206 L HA 0.023 4.364 4.340 0.001 0.000 0.207 206 L C 2.999 179.935 176.870 0.111 0.000 1.078 206 L CA 1.236 56.124 54.840 0.081 0.000 0.749 206 L CB -1.182 40.917 42.059 0.067 0.000 0.901 206 L HN 0.538 nan 8.230 nan 0.000 0.433 207 G N -0.576 108.266 108.800 0.070 0.000 2.418 207 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 207 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 207 G C 1.581 176.545 174.900 0.107 0.000 1.158 207 G CA 0.853 45.990 45.100 0.061 0.000 0.771 207 G HN 0.191 nan 8.290 nan 0.000 0.545 208 V N 0.627 120.587 119.914 0.077 0.000 2.343 208 V HA -0.177 3.944 4.120 0.001 0.000 0.247 208 V C 2.931 179.084 176.094 0.097 0.000 1.051 208 V CA 2.231 64.574 62.300 0.072 0.000 1.036 208 V CB -0.507 31.345 31.823 0.047 0.000 0.654 208 V HN 0.437 nan 8.190 nan 0.000 0.451 209 K N -0.418 120.047 120.400 0.108 0.000 2.026 209 K HA -0.184 4.137 4.320 0.001 0.000 0.208 209 K C 2.023 178.706 176.600 0.138 0.000 1.048 209 K CA 1.759 58.108 56.287 0.103 0.000 0.929 209 K CB -0.784 31.774 32.500 0.097 0.000 0.713 209 K HN 0.568 nan 8.250 nan 0.000 0.439 210 F N 0.893 120.876 119.950 0.055 0.000 2.095 210 F HA -0.093 4.435 4.527 0.002 0.000 0.298 210 F C 1.937 177.796 175.800 0.098 0.000 1.104 210 F CA 1.932 59.982 58.000 0.083 0.000 1.232 210 F CB -0.476 38.580 39.000 0.093 0.000 0.987 210 F HN 0.209 nan 8.300 nan 0.000 0.475 211 L N 0.643 122.058 121.223 0.319 0.000 2.056 211 L HA -0.140 4.201 4.340 0.001 0.000 0.207 211 L C 1.982 178.925 176.870 0.122 0.000 1.078 211 L CA 2.374 57.353 54.840 0.231 0.000 0.749 211 L CB -1.207 40.944 42.059 0.154 0.000 0.901 211 L HN 0.264 nan 8.230 nan 0.000 0.433 212 D N -0.706 119.739 120.400 0.075 0.000 2.123 212 D HA -0.238 4.402 4.640 0.001 0.000 0.196 212 D C 1.957 178.250 176.300 -0.011 0.000 0.992 212 D CA 1.711 55.730 54.000 0.031 0.000 0.833 212 D CB -0.002 40.815 40.800 0.027 0.000 0.954 212 D HN 0.542 nan 8.370 nan 0.000 0.455 213 E N -1.311 118.867 120.200 -0.037 0.000 2.106 213 E HA -0.191 4.160 4.350 0.001 0.000 0.192 213 E C 1.822 178.342 176.600 -0.134 0.000 0.984 213 E CA 0.725 57.069 56.400 -0.094 0.000 0.806 213 E CB -0.254 29.370 29.700 -0.126 0.000 0.750 213 E HN 0.453 nan 8.360 nan 0.000 0.458 214 Y N 1.882 122.041 120.300 -0.235 0.000 2.145 214 Y HA -0.230 4.321 4.550 0.002 0.000 0.286 214 Y C 2.166 178.007 175.900 -0.099 0.000 1.145 214 Y CA 1.785 59.764 58.100 -0.201 0.000 1.148 214 Y CB -0.027 38.317 38.460 -0.194 0.000 0.981 214 Y HN -0.033 nan 8.280 nan 0.000 0.507 215 Q N -0.817 118.943 119.800 -0.067 0.000 2.170 215 Q HA -0.171 4.169 4.340 0.001 0.000 0.203 215 Q C 2.398 178.272 176.000 -0.211 0.000 0.976 215 Q CA 1.524 57.258 55.803 -0.115 0.000 0.858 215 Q CB -0.186 28.553 28.738 0.002 0.000 0.907 215 Q HN 0.381 nan 8.270 nan 0.000 0.433 216 S N 0.760 116.354 115.700 -0.177 0.000 2.383 216 S HA -0.154 4.317 4.470 0.001 0.000 0.229 216 S C 1.665 176.126 174.600 -0.232 0.000 1.030 216 S CA 1.220 59.319 58.200 -0.168 0.000 1.002 216 S CB -0.018 63.110 63.200 -0.119 0.000 0.829 216 S HN 0.301 nan 8.310 nan 0.000 0.467 217 K N 0.437 120.656 120.400 -0.303 0.000 2.062 217 K HA 0.019 4.340 4.320 0.001 0.000 0.205 217 K C 2.005 178.392 176.600 -0.356 0.000 1.051 217 K CA 0.998 57.105 56.287 -0.299 0.000 0.941 217 K CB -0.220 32.094 32.500 -0.310 0.000 0.719 217 K HN 0.161 nan 8.250 nan 0.000 0.440 218 V N 1.850 121.497 119.914 -0.444 0.000 2.358 218 V HA -0.214 3.907 4.120 0.001 0.000 0.246 218 V C 2.048 177.829 176.094 -0.521 0.000 1.047 218 V CA 1.587 63.632 62.300 -0.425 0.000 1.035 218 V CB -0.346 31.306 31.823 -0.286 0.000 0.658 218 V HN 0.260 nan 8.190 nan 0.000 0.452 219 K N 0.005 120.090 120.400 -0.525 0.000 2.032 219 K HA -0.231 4.090 4.320 0.001 0.000 0.209 219 K C 2.398 178.652 176.600 -0.576 0.000 1.048 219 K CA 1.802 57.628 56.287 -0.769 0.000 0.927 219 K CB -0.282 31.932 32.500 -0.476 0.000 0.712 219 K HN 0.326 nan 8.250 nan 0.000 0.441 220 R N 1.270 121.558 120.500 -0.352 0.000 2.083 220 R HA -0.255 4.086 4.340 0.001 0.000 0.237 220 R C 2.418 178.535 176.300 -0.305 0.000 1.137 220 R CA 2.079 58.034 56.100 -0.242 0.000 0.951 220 R CB -0.143 30.047 30.300 -0.183 0.000 0.851 220 R HN 0.102 nan 8.270 nan 0.000 0.434 221 Q N 0.635 120.164 119.800 -0.452 0.000 2.016 221 Q HA -0.115 4.226 4.340 0.001 0.000 0.200 221 Q C 1.948 177.657 176.000 -0.486 0.000 0.978 221 Q CA 1.899 57.366 55.803 -0.560 0.000 0.833 221 Q CB -0.178 27.898 28.738 -1.104 0.000 0.895 221 Q HN 0.386 nan 8.270 nan 0.000 0.427 222 I N 0.039 120.267 120.570 -0.570 0.000 2.202 222 I HA -0.166 4.005 4.170 0.001 0.000 0.242 222 I C 1.955 177.729 176.117 -0.572 0.000 1.091 222 I CA 1.178 62.133 61.300 -0.575 0.000 1.368 222 I CB -1.342 36.287 38.000 -0.618 0.000 1.058 222 I HN 0.185 nan 8.210 nan 0.000 0.410 223 F N 1.333 120.970 119.950 -0.522 0.000 2.325 223 F HA -0.031 4.496 4.527 0.001 0.000 0.299 223 F C 2.786 178.471 175.800 -0.191 0.000 1.090 223 F CA 0.422 58.188 58.000 -0.390 0.000 1.392 223 F CB -1.591 37.286 39.000 -0.205 0.000 1.053 223 F HN 0.013 nan 8.300 nan 0.000 0.521 224 S N 0.143 115.831 115.700 -0.019 0.000 2.368 224 S HA -0.096 4.375 4.470 0.001 0.000 0.224 224 S C 2.543 177.146 174.600 0.004 0.000 1.029 224 S CA 1.179 59.370 58.200 -0.015 0.000 0.988 224 S CB -0.969 62.193 63.200 -0.065 0.000 0.838 224 S HN 0.455 nan 8.310 nan 0.000 0.462 225 G N 0.661 109.438 108.800 -0.037 0.000 2.440 225 G HA2 -0.219 3.742 3.960 0.001 0.000 0.218 225 G HA3 -0.219 3.742 3.960 0.001 0.000 0.218 225 G C 1.047 176.061 174.900 0.190 0.000 1.154 225 G CA 0.723 45.846 45.100 0.038 0.000 0.767 225 G HN 0.462 nan 8.290 nan 0.000 0.552 226 Y N 0.678 121.009 120.300 0.051 0.000 2.483 226 Y HA 0.010 4.561 4.550 0.002 0.000 0.291 226 Y C 2.611 178.519 175.900 0.014 0.000 1.143 226 Y CA 0.610 58.736 58.100 0.042 0.000 1.289 226 Y CB -0.210 38.287 38.460 0.061 0.000 0.983 226 Y HN 0.359 nan 8.280 nan 0.000 0.556 227 Q N -0.916 118.983 119.800 0.165 0.000 2.198 227 Q HA 0.074 4.415 4.340 0.001 0.000 0.209 227 Q C 1.481 177.513 176.000 0.054 0.000 0.848 227 Q CA 0.282 56.136 55.803 0.085 0.000 0.974 227 Q CB 0.267 29.043 28.738 0.063 0.000 1.115 227 Q HN 0.324 nan 8.270 nan 0.000 0.494 228 S N -0.127 115.609 115.700 0.059 0.000 2.631 228 S HA -0.062 4.409 4.470 0.001 0.000 0.217 228 S C 1.106 175.724 174.600 0.030 0.000 0.958 228 S CA 0.395 58.617 58.200 0.037 0.000 0.920 228 S CB 0.050 63.270 63.200 0.033 0.000 0.776 228 S HN 0.352 nan 8.310 nan 0.000 0.517 229 D N 1.462 121.880 120.400 0.031 0.000 2.323 229 D HA 0.055 4.696 4.640 0.001 0.000 0.209 229 D C 0.574 176.884 176.300 0.017 0.000 0.973 229 D CA -0.260 53.752 54.000 0.020 0.000 0.874 229 D CB -0.599 40.209 40.800 0.014 0.000 0.930 229 D HN 0.467 nan 8.370 nan 0.000 0.521 230 I N 1.334 121.915 120.570 0.018 0.000 2.668 230 I HA -0.027 4.144 4.170 0.001 0.000 0.285 230 I C -0.093 176.035 176.117 0.019 0.000 1.168 230 I CA 0.397 61.706 61.300 0.016 0.000 1.424 230 I CB 0.244 38.253 38.000 0.015 0.000 1.377 230 I HN -0.130 nan 8.210 nan 0.000 0.560 231 D N 4.542 124.955 120.400 0.022 0.000 2.462 231 D HA 0.216 4.857 4.640 0.001 0.000 0.245 231 D C 0.792 177.117 176.300 0.043 0.000 1.122 231 D CA -0.412 53.609 54.000 0.035 0.000 0.864 231 D CB 1.265 42.088 40.800 0.039 0.000 1.098 231 D HN 0.475 nan 8.370 nan 0.000 0.541 232 T N 1.921 116.504 114.554 0.048 0.000 2.708 232 T HA -0.216 4.135 4.350 0.001 0.000 0.266 232 T C 1.655 176.389 174.700 0.057 0.000 1.037 232 T CA 1.010 63.136 62.100 0.043 0.000 1.146 232 T CB -0.390 68.504 68.868 0.044 0.000 0.865 232 T HN 0.564 nan 8.240 nan 0.000 0.435 233 H N 1.635 120.703 119.070 -0.003 0.000 2.352 233 H HA -0.141 4.415 4.556 -0.001 0.000 0.299 233 H C 2.445 177.771 175.328 -0.003 0.000 1.097 233 H CA 1.852 57.899 56.048 -0.003 0.000 1.311 233 H CB -0.452 29.309 29.762 -0.002 0.000 1.377 233 H HN 0.522 nan 8.280 nan 0.000 0.504 234 N N 1.109 119.852 118.700 0.072 0.000 2.443 234 N HA -0.102 4.639 4.740 0.001 0.000 0.184 234 N C 1.168 176.654 175.510 -0.039 0.000 1.037 234 N CA 1.245 54.308 53.050 0.023 0.000 0.896 234 N CB -0.125 38.390 38.487 0.047 0.000 0.959 234 N HN 0.508 nan 8.380 nan 0.000 0.442 235 R N 0.000 120.472 120.500 -0.046 0.000 2.786 235 R HA 0.000 4.341 4.340 0.001 0.000 0.208 235 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 235 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535