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 1cng_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAALHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.312 175.328 -0.027 0.000 0.993 4 H CA 0.000 56.028 56.048 -0.033 0.000 1.023 4 H CB 0.000 29.675 29.762 -0.144 0.000 1.292 5 W N 1.275 122.620 121.300 0.075 0.000 2.112 5 W HA 0.602 5.281 4.660 0.032 0.000 0.349 5 W C -0.314 176.159 176.519 -0.075 0.000 1.289 5 W CA 0.205 57.539 57.345 -0.019 0.000 1.256 5 W CB 0.039 29.288 29.460 -0.351 0.000 1.148 5 W HN 0.845 nan 8.180 nan 0.000 0.590 6 G N 0.881 109.812 108.800 0.218 0.000 2.588 6 G HA2 0.380 4.337 3.960 -0.005 0.000 0.281 6 G HA3 0.380 4.337 3.960 -0.005 0.000 0.281 6 G C -1.923 172.935 174.900 -0.071 0.000 1.223 6 G CA -0.753 44.256 45.100 -0.151 0.000 0.871 6 G HN 0.460 nan 8.290 nan 0.000 0.492 7 Y N 0.766 121.048 120.300 -0.029 0.000 2.682 7 Y HA 0.481 5.020 4.550 -0.018 0.000 0.251 7 Y C 1.413 177.246 175.900 -0.113 0.000 1.172 7 Y CA -0.152 57.932 58.100 -0.025 0.000 1.186 7 Y CB 1.065 39.507 38.460 -0.030 0.000 1.216 7 Y HN 0.664 nan 8.280 nan 0.000 0.540 8 G N 0.080 108.867 108.800 -0.021 0.000 2.535 8 G HA2 0.177 4.134 3.960 -0.005 0.000 0.303 8 G HA3 0.177 4.134 3.960 -0.005 0.000 0.303 8 G C 0.709 175.570 174.900 -0.064 0.000 1.237 8 G CA -0.503 44.572 45.100 -0.041 0.000 0.986 8 G HN -0.029 nan 8.290 nan 0.000 0.494 9 K N -0.492 119.833 120.400 -0.126 0.000 2.147 9 K HA -0.107 4.209 4.320 -0.005 0.000 0.205 9 K C 1.742 178.162 176.600 -0.299 0.000 1.049 9 K CA 1.486 57.634 56.287 -0.232 0.000 0.936 9 K CB -0.266 31.996 32.500 -0.396 0.000 0.722 9 K HN 0.672 nan 8.250 nan 0.000 0.446 10 H N 0.078 119.091 119.070 -0.095 0.000 2.592 10 H HA 0.055 4.606 4.556 -0.008 0.000 0.265 10 H C 0.768 175.737 175.328 -0.598 0.000 0.955 10 H CA 0.714 56.582 56.048 -0.301 0.000 1.175 10 H CB 0.227 29.883 29.762 -0.177 0.000 1.433 10 H HN 0.324 nan 8.280 nan 0.000 0.537 11 N N -0.497 118.072 118.700 -0.218 0.000 2.167 11 N HA 0.094 4.830 4.740 -0.005 0.000 0.234 11 N C 0.628 176.246 175.510 0.180 0.000 1.312 11 N CA 0.189 53.200 53.050 -0.064 0.000 0.861 11 N CB -0.094 38.399 38.487 0.010 0.000 1.217 11 N HN 0.148 nan 8.380 nan 0.000 0.504 12 G N 1.427 110.290 108.800 0.105 0.000 2.570 12 G HA2 0.279 4.235 3.960 -0.005 0.000 0.276 12 G HA3 0.279 4.235 3.960 -0.005 0.000 0.276 12 G C -1.446 173.151 174.900 -0.505 0.000 1.346 12 G CA -1.030 44.046 45.100 -0.040 0.000 1.034 12 G HN -0.071 nan 8.290 nan 0.000 0.512 13 P HA -0.143 nan 4.420 nan 0.000 0.218 13 P C 1.602 178.400 177.300 -0.836 0.000 1.152 13 P CA 1.225 63.303 63.100 -1.702 0.000 0.857 13 P CB 0.222 31.286 31.700 -1.059 0.000 0.787 14 E N -1.872 118.065 120.200 -0.438 0.000 2.338 14 E HA -0.160 4.187 4.350 -0.005 0.000 0.197 14 E C 1.649 178.141 176.600 -0.179 0.000 1.007 14 E CA 0.994 57.231 56.400 -0.271 0.000 0.849 14 E CB -0.635 28.894 29.700 -0.284 0.000 0.774 14 E HN 0.558 nan 8.360 nan 0.000 0.506 15 H N -2.054 116.985 119.070 -0.052 0.000 2.595 15 H HA 0.004 4.558 4.556 -0.004 0.000 0.265 15 H C 1.366 176.777 175.328 0.139 0.000 0.953 15 H CA 0.017 56.097 56.048 0.053 0.000 1.197 15 H CB 0.118 29.929 29.762 0.081 0.000 1.438 15 H HN 0.204 nan 8.280 nan 0.000 0.531 16 W N 2.046 123.439 121.300 0.156 0.000 2.325 16 W HA -0.194 4.463 4.660 -0.004 0.000 0.299 16 W C 2.479 179.083 176.519 0.141 0.000 1.215 16 W CA 1.536 58.974 57.345 0.154 0.000 1.244 16 W CB -1.350 28.149 29.460 0.065 0.000 1.140 16 W HN 0.589 nan 8.180 nan 0.000 0.523 17 H N -0.688 118.557 119.070 0.292 0.000 2.426 17 H HA -0.096 4.457 4.556 -0.005 0.000 0.298 17 H C 1.855 177.247 175.328 0.107 0.000 1.107 17 H CA 2.017 58.168 56.048 0.173 0.000 1.298 17 H CB -0.775 29.040 29.762 0.088 0.000 1.377 17 H HN 0.058 nan 8.280 nan 0.000 0.519 18 K N 0.006 120.117 120.400 -0.483 0.000 2.097 18 K HA -0.118 4.199 4.320 -0.005 0.000 0.206 18 K C 1.177 177.658 176.600 -0.198 0.000 1.049 18 K CA 1.569 57.664 56.287 -0.320 0.000 0.933 18 K CB 0.136 32.461 32.500 -0.292 0.000 0.717 18 K HN 0.496 nan 8.250 nan 0.000 0.442 19 D N -0.998 119.260 120.400 -0.236 0.000 2.388 19 D HA 0.046 4.683 4.640 -0.005 0.000 0.208 19 D C -0.354 175.372 176.300 -0.957 0.000 1.035 19 D CA 0.594 54.245 54.000 -0.581 0.000 0.875 19 D CB 0.542 40.918 40.800 -0.706 0.000 0.984 19 D HN 0.031 nan 8.370 nan 0.000 0.508 20 F N 0.216 120.159 119.950 -0.012 0.000 2.691 20 F HA 0.309 4.832 4.527 -0.007 0.000 0.371 20 F C -1.942 173.885 175.800 0.045 0.000 1.159 20 F CA -1.985 56.005 58.000 -0.016 0.000 1.174 20 F CB 1.888 40.839 39.000 -0.082 0.000 1.419 20 F HN -0.262 nan 8.300 nan 0.000 0.514 21 P HA -0.204 nan 4.420 nan 0.000 0.217 21 P C 1.989 179.369 177.300 0.133 0.000 1.148 21 P CA 1.037 64.212 63.100 0.126 0.000 0.828 21 P CB 0.355 32.094 31.700 0.065 0.000 0.783 22 I N -0.314 120.335 120.570 0.131 0.000 2.800 22 I HA -0.195 3.972 4.170 -0.005 0.000 0.266 22 I C 1.874 178.062 176.117 0.118 0.000 1.249 22 I CA 0.584 61.947 61.300 0.106 0.000 1.458 22 I CB -0.966 37.089 38.000 0.090 0.000 1.093 22 I HN -0.146 nan 8.210 nan 0.000 0.466 23 A N -0.229 122.692 122.820 0.168 0.000 2.024 23 A HA -0.216 4.101 4.320 -0.005 0.000 0.220 23 A C 2.097 179.749 177.584 0.113 0.000 1.164 23 A CA 1.558 53.701 52.037 0.177 0.000 0.643 23 A CB -0.486 18.678 19.000 0.275 0.000 0.806 23 A HN 0.502 nan 8.150 nan 0.000 0.451 24 K N -0.084 120.370 120.400 0.090 0.000 2.493 24 K HA 0.233 4.550 4.320 -0.005 0.000 0.207 24 K C 0.919 177.543 176.600 0.040 0.000 1.033 24 K CA 0.058 56.369 56.287 0.039 0.000 1.161 24 K CB 0.456 32.960 32.500 0.007 0.000 0.873 24 K HN 0.410 nan 8.250 nan 0.000 0.491 25 G N 0.870 109.705 108.800 0.057 0.000 2.611 25 G HA2 -0.051 3.905 3.960 -0.005 0.000 0.273 25 G HA3 -0.051 3.905 3.960 -0.005 0.000 0.273 25 G C 0.615 175.545 174.900 0.049 0.000 1.305 25 G CA -0.322 44.810 45.100 0.052 0.000 1.010 25 G HN 0.087 nan 8.290 nan 0.000 0.509 26 E N -0.371 119.860 120.200 0.051 0.000 2.230 26 E HA -0.048 4.299 4.350 -0.005 0.000 0.192 26 E C 1.554 178.199 176.600 0.074 0.000 0.987 26 E CA 0.593 57.025 56.400 0.053 0.000 0.841 26 E CB 0.139 29.867 29.700 0.047 0.000 0.783 26 E HN 0.650 nan 8.360 nan 0.000 0.481 27 R N 0.951 121.506 120.500 0.092 0.000 2.886 27 R HA 0.280 4.617 4.340 -0.005 0.000 0.306 27 R C -0.055 176.342 176.300 0.162 0.000 1.300 27 R CA -0.382 55.799 56.100 0.135 0.000 1.441 27 R CB 0.415 30.796 30.300 0.135 0.000 1.328 27 R HN -0.216 nan 8.270 nan 0.000 0.629 28 Q N 0.873 120.757 119.800 0.140 0.000 2.260 28 Q HA 0.384 4.721 4.340 -0.005 0.000 0.242 28 Q C -0.437 175.661 176.000 0.163 0.000 0.932 28 Q CA -0.153 55.733 55.803 0.139 0.000 0.891 28 Q CB 2.104 30.898 28.738 0.094 0.000 1.222 28 Q HN 0.376 nan 8.270 nan 0.000 0.453 29 S N 1.848 117.640 115.700 0.153 0.000 2.599 29 S HA 0.664 5.131 4.470 -0.005 0.000 0.294 29 S C -2.362 172.218 174.600 -0.033 0.000 1.094 29 S CA -1.117 57.119 58.200 0.059 0.000 0.931 29 S CB 2.145 65.399 63.200 0.090 0.000 1.093 29 S HN 0.453 nan 8.310 nan 0.000 0.488 30 P HA 0.540 nan 4.420 nan 0.000 0.293 30 P C -1.014 176.075 177.300 -0.352 0.000 1.304 30 P CA -0.441 62.283 63.100 -0.627 0.000 0.767 30 P CB 0.624 31.768 31.700 -0.928 0.000 1.247 31 V N -4.513 115.167 119.914 -0.390 0.000 3.159 31 V HA 0.551 4.668 4.120 -0.005 0.000 0.308 31 V C -0.937 175.047 176.094 -0.183 0.000 1.190 31 V CA -1.086 61.062 62.300 -0.252 0.000 1.037 31 V CB 1.466 33.067 31.823 -0.369 0.000 1.060 31 V HN 0.445 nan 8.190 nan 0.000 0.437 32 D N 0.862 121.167 120.400 -0.159 0.000 2.264 32 D HA 0.452 5.089 4.640 -0.005 0.000 0.250 32 D C -0.396 175.789 176.300 -0.193 0.000 1.113 32 D CA -0.167 53.754 54.000 -0.133 0.000 0.871 32 D CB 1.038 41.772 40.800 -0.110 0.000 1.167 32 D HN 0.652 nan 8.370 nan 0.000 0.447 33 I N 3.388 123.820 120.570 -0.230 0.000 2.291 33 I HA 0.114 4.281 4.170 -0.005 0.000 0.290 33 I C 0.031 175.940 176.117 -0.346 0.000 1.050 33 I CA -0.561 60.511 61.300 -0.381 0.000 1.245 33 I CB 0.876 38.484 38.000 -0.653 0.000 1.405 33 I HN 0.348 nan 8.210 nan 0.000 0.478 34 D N 5.140 125.390 120.400 -0.249 0.000 2.365 34 D HA 0.029 4.665 4.640 -0.005 0.000 0.237 34 D C 1.450 177.640 176.300 -0.183 0.000 1.190 34 D CA -0.185 53.719 54.000 -0.160 0.000 0.867 34 D CB 1.231 41.984 40.800 -0.079 0.000 1.050 34 D HN 0.642 nan 8.370 nan 0.000 0.491 35 T N 1.143 115.560 114.554 -0.228 0.000 2.962 35 T HA -0.159 4.188 4.350 -0.005 0.000 0.270 35 T C 1.354 175.923 174.700 -0.220 0.000 1.088 35 T CA 0.989 62.971 62.100 -0.195 0.000 1.127 35 T CB -0.203 68.565 68.868 -0.166 0.000 0.883 35 T HN 0.471 nan 8.240 nan 0.000 0.493 36 H N 0.235 119.322 119.070 0.030 0.000 2.544 36 H HA 0.214 4.767 4.556 -0.005 0.000 0.269 36 H C 1.784 177.121 175.328 0.016 0.000 0.970 36 H CA 1.105 57.170 56.048 0.028 0.000 1.219 36 H CB 0.107 29.878 29.762 0.016 0.000 1.421 36 H HN 0.409 nan 8.280 nan 0.000 0.555 37 T N 0.348 114.950 114.554 0.079 0.000 3.037 37 T HA 0.245 4.592 4.350 -0.005 0.000 0.251 37 T C 1.061 175.776 174.700 0.025 0.000 1.079 37 T CA 0.129 62.255 62.100 0.044 0.000 1.067 37 T CB 0.066 68.945 68.868 0.018 0.000 0.948 37 T HN 0.302 nan 8.240 nan 0.000 0.496 38 A N 2.034 124.864 122.820 0.017 0.000 2.488 38 A HA 0.417 4.733 4.320 -0.005 0.000 0.249 38 A C 0.237 177.855 177.584 0.057 0.000 1.083 38 A CA -0.102 51.962 52.037 0.045 0.000 0.768 38 A CB 0.053 19.113 19.000 0.099 0.000 1.017 38 A HN 0.203 nan 8.150 nan 0.000 0.496 39 K N 2.627 123.059 120.400 0.053 0.000 2.262 39 K HA 0.275 4.592 4.320 -0.005 0.000 0.282 39 K C -0.725 175.888 176.600 0.022 0.000 1.066 39 K CA -0.342 55.968 56.287 0.038 0.000 0.901 39 K CB 0.094 32.606 32.500 0.021 0.000 1.089 39 K HN 0.562 nan 8.250 nan 0.000 0.476 40 Y N 3.628 123.869 120.300 -0.099 0.000 2.569 40 Y HA 0.150 4.697 4.550 -0.006 0.000 0.332 40 Y C -0.609 175.233 175.900 -0.096 0.000 1.120 40 Y CA -0.110 57.896 58.100 -0.157 0.000 1.416 40 Y CB 0.472 38.835 38.460 -0.162 0.000 1.210 40 Y HN 0.655 nan 8.280 nan 0.000 0.528 41 D N 9.335 129.320 120.400 -0.692 0.000 2.464 41 D HA 0.273 4.910 4.640 -0.005 0.000 0.243 41 D C -2.075 173.779 176.300 -0.742 0.000 1.104 41 D CA -2.478 51.171 54.000 -0.583 0.000 0.883 41 D CB 1.470 42.122 40.800 -0.247 0.000 1.050 41 D HN 0.390 nan 8.370 nan 0.000 0.524 42 P HA -0.104 nan 4.420 nan 0.000 0.231 42 P C 0.851 178.032 177.300 -0.198 0.000 1.158 42 P CA 0.528 63.347 63.100 -0.468 0.000 0.763 42 P CB 0.195 31.738 31.700 -0.262 0.000 0.805 43 S N -1.831 113.762 115.700 -0.178 0.000 2.558 43 S HA 0.071 4.538 4.470 -0.005 0.000 0.217 43 S C 0.813 175.380 174.600 -0.056 0.000 0.975 43 S CA -0.316 57.831 58.200 -0.088 0.000 0.912 43 S CB -0.713 62.445 63.200 -0.069 0.000 0.776 43 S HN -0.083 nan 8.310 nan 0.000 0.526 44 L N 3.184 124.363 121.223 -0.074 0.000 2.410 44 L HA 0.362 4.699 4.340 -0.005 0.000 0.273 44 L C 0.339 177.230 176.870 0.034 0.000 1.144 44 L CA 0.321 55.161 54.840 0.000 0.000 0.863 44 L CB 0.285 42.334 42.059 -0.017 0.000 1.140 44 L HN 0.207 nan 8.230 nan 0.000 0.463 45 K N 5.835 126.273 120.400 0.064 0.000 2.168 45 K HA 0.346 4.663 4.320 -0.005 0.000 0.258 45 K C -2.158 174.511 176.600 0.116 0.000 1.010 45 K CA -1.463 54.860 56.287 0.059 0.000 0.929 45 K CB 0.263 32.781 32.500 0.029 0.000 0.998 45 K HN 0.433 nan 8.250 nan 0.000 0.479 46 P HA 0.066 nan 4.420 nan 0.000 0.274 46 P C -0.440 176.896 177.300 0.060 0.000 1.231 46 P CA -0.165 63.004 63.100 0.113 0.000 0.790 46 P CB 0.596 32.327 31.700 0.053 0.000 0.951 47 L N 1.082 122.334 121.223 0.049 0.000 2.439 47 L HA 0.166 4.502 4.340 -0.005 0.000 0.269 47 L C 1.060 177.861 176.870 -0.114 0.000 1.179 47 L CA 0.332 55.107 54.840 -0.108 0.000 0.828 47 L CB 0.533 42.478 42.059 -0.189 0.000 1.106 47 L HN 0.421 nan 8.230 nan 0.000 0.467 48 S N 2.235 117.840 115.700 -0.157 0.000 2.667 48 S HA 0.453 4.920 4.470 -0.005 0.000 0.304 48 S C -0.753 173.714 174.600 -0.222 0.000 1.135 48 S CA -0.619 57.490 58.200 -0.151 0.000 1.125 48 S CB 0.775 63.909 63.200 -0.110 0.000 0.996 48 S HN 0.267 nan 8.310 nan 0.000 0.474 49 V N 5.086 124.833 119.914 -0.279 0.000 2.311 49 V HA 0.427 4.544 4.120 -0.005 0.000 0.275 49 V C -0.097 175.757 176.094 -0.401 0.000 1.022 49 V CA -0.543 61.474 62.300 -0.472 0.000 0.830 49 V CB 1.254 32.707 31.823 -0.617 0.000 1.012 49 V HN 0.851 nan 8.190 nan 0.000 0.452 50 S N 5.318 120.849 115.700 -0.283 0.000 2.505 50 S HA 0.442 4.909 4.470 -0.005 0.000 0.280 50 S C -0.239 174.423 174.600 0.104 0.000 1.197 50 S CA -0.392 57.752 58.200 -0.092 0.000 1.138 50 S CB 0.102 63.280 63.200 -0.036 0.000 1.010 50 S HN 0.646 nan 8.310 nan 0.000 0.480 51 Y N 1.679 121.961 120.300 -0.031 0.000 2.584 51 Y HA 0.132 4.680 4.550 -0.003 0.000 0.254 51 Y C 1.712 177.605 175.900 -0.012 0.000 1.177 51 Y CA -1.558 56.524 58.100 -0.029 0.000 1.216 51 Y CB -0.260 38.176 38.460 -0.040 0.000 1.172 51 Y HN 0.592 nan 8.280 nan 0.000 0.529 52 D N -0.599 119.881 120.400 0.134 0.000 2.310 52 D HA -0.180 4.457 4.640 -0.005 0.000 0.212 52 D C 1.119 177.459 176.300 0.067 0.000 0.965 52 D CA 0.826 54.873 54.000 0.077 0.000 0.879 52 D CB 0.227 41.052 40.800 0.041 0.000 0.921 52 D HN 0.243 nan 8.370 nan 0.000 0.510 53 Q N 0.297 120.144 119.800 0.077 0.000 2.172 53 Q HA 0.388 4.724 4.340 -0.005 0.000 0.217 53 Q C -0.369 175.682 176.000 0.085 0.000 0.832 53 Q CA -0.323 55.520 55.803 0.066 0.000 1.010 53 Q CB 0.752 29.521 28.738 0.053 0.000 1.133 53 Q HN 0.315 nan 8.270 nan 0.000 0.489 54 A N -0.054 122.825 122.820 0.098 0.000 2.498 54 A HA 0.385 4.702 4.320 -0.005 0.000 0.239 54 A C -0.153 177.564 177.584 0.220 0.000 1.068 54 A CA 0.361 52.480 52.037 0.137 0.000 0.766 54 A CB 0.336 19.368 19.000 0.054 0.000 1.003 54 A HN 0.227 nan 8.150 nan 0.000 0.497 55 T N 2.416 117.155 114.554 0.308 0.000 2.991 55 T HA 0.430 4.776 4.350 -0.005 0.000 0.347 55 T C 0.127 174.929 174.700 0.170 0.000 1.122 55 T CA -0.119 62.103 62.100 0.204 0.000 1.062 55 T CB 0.422 69.365 68.868 0.126 0.000 1.043 55 T HN 0.918 nan 8.240 nan 0.000 0.491 56 S N 3.204 118.886 115.700 -0.030 0.000 2.580 56 S HA 0.548 5.015 4.470 -0.005 0.000 0.274 56 S C 0.861 175.330 174.600 -0.218 0.000 1.329 56 S CA -0.807 57.096 58.200 -0.494 0.000 1.036 56 S CB 1.004 63.897 63.200 -0.513 0.000 0.919 56 S HN 0.565 nan 8.310 nan 0.000 0.515 57 L N 0.738 121.828 121.223 -0.221 0.000 2.588 57 L HA 0.420 4.757 4.340 -0.005 0.000 0.194 57 L C 1.067 177.909 176.870 -0.047 0.000 1.070 57 L CA -0.142 54.641 54.840 -0.094 0.000 0.852 57 L CB -0.000 42.020 42.059 -0.065 0.000 1.199 57 L HN 0.846 nan 8.230 nan 0.000 0.486 58 R N -0.017 120.445 120.500 -0.065 0.000 2.733 58 R HA 0.568 4.905 4.340 -0.005 0.000 0.272 58 R C -1.673 174.570 176.300 -0.096 0.000 1.029 58 R CA -0.709 55.379 56.100 -0.021 0.000 0.888 58 R CB 2.351 32.627 30.300 -0.041 0.000 1.251 58 R HN -0.012 nan 8.270 nan 0.000 0.464 59 I N 2.250 122.738 120.570 -0.137 0.000 2.545 59 I HA 0.560 4.727 4.170 -0.005 0.000 0.292 59 I C -1.458 174.558 176.117 -0.167 0.000 1.040 59 I CA -1.292 59.852 61.300 -0.261 0.000 1.068 59 I CB 1.902 39.558 38.000 -0.574 0.000 1.251 59 I HN 0.740 nan 8.210 nan 0.000 0.424 60 L N 5.117 126.270 121.223 -0.116 0.000 2.424 60 L HA 0.661 4.997 4.340 -0.005 0.000 0.258 60 L C -1.602 175.247 176.870 -0.037 0.000 0.995 60 L CA -0.793 53.998 54.840 -0.081 0.000 0.821 60 L CB 1.924 43.938 42.059 -0.075 0.000 1.383 60 L HN 0.527 nan 8.230 nan 0.000 0.410 61 N N 1.736 120.413 118.700 -0.039 0.000 2.437 61 N HA 0.227 4.964 4.740 -0.005 0.000 0.259 61 N C -0.462 175.013 175.510 -0.058 0.000 0.983 61 N CA -0.404 52.639 53.050 -0.012 0.000 0.937 61 N CB 1.055 39.534 38.487 -0.013 0.000 1.122 61 N HN 0.889 nan 8.380 nan 0.000 0.499 62 N N 2.998 121.621 118.700 -0.129 0.000 2.235 62 N HA 0.182 4.919 4.740 -0.005 0.000 0.209 62 N C 1.045 176.437 175.510 -0.197 0.000 1.122 62 N CA 0.274 53.206 53.050 -0.197 0.000 0.845 62 N CB 0.188 38.486 38.487 -0.314 0.000 1.004 62 N HN 0.686 nan 8.380 nan 0.000 0.499 63 G N 0.660 109.411 108.800 -0.081 0.000 2.241 63 G HA2 -0.336 3.620 3.960 -0.005 0.000 0.244 63 G HA3 -0.336 3.620 3.960 -0.005 0.000 0.244 63 G C 0.719 175.743 174.900 0.207 0.000 0.998 63 G CA 0.513 45.640 45.100 0.046 0.000 0.621 63 G HN 0.717 nan 8.290 nan 0.000 0.519 64 H N -0.974 118.193 119.070 0.162 0.000 3.457 64 H HA 0.723 5.291 4.556 0.019 0.000 0.255 64 H C 0.768 176.213 175.328 0.195 0.000 1.082 64 H CA 0.995 57.219 56.048 0.293 0.000 1.189 64 H CB 0.455 30.361 29.762 0.240 0.000 1.511 64 H HN 1.484 nan 8.280 nan 0.000 0.527 65 A N 1.133 123.940 122.820 -0.022 0.000 2.438 65 A HA 0.475 4.791 4.320 -0.005 0.000 0.301 65 A C -2.019 175.593 177.584 0.047 0.000 1.101 65 A CA -0.636 51.398 52.037 -0.004 0.000 0.621 65 A CB 0.437 19.384 19.000 -0.089 0.000 1.350 65 A HN 0.248 nan 8.150 nan 0.000 0.496 66 F N 0.171 120.160 119.950 0.066 0.000 2.520 66 F HA 0.777 5.288 4.527 -0.026 0.000 0.322 66 F C -0.533 175.251 175.800 -0.028 0.000 1.103 66 F CA -0.858 57.114 58.000 -0.047 0.000 0.926 66 F CB 1.276 40.206 39.000 -0.117 0.000 1.154 66 F HN 0.509 nan 8.300 nan 0.000 0.453 67 N N 2.072 120.779 118.700 0.011 0.000 2.321 67 N HA 0.610 5.346 4.740 -0.005 0.000 0.299 67 N C -1.676 173.718 175.510 -0.194 0.000 1.048 67 N CA -1.079 51.918 53.050 -0.089 0.000 0.836 67 N CB 2.783 41.225 38.487 -0.075 0.000 1.269 67 N HN 0.426 nan 8.380 nan 0.000 0.486 68 V N 1.983 121.628 119.914 -0.449 0.000 2.370 68 V HA 0.221 4.338 4.120 -0.005 0.000 0.279 68 V C -0.101 175.740 176.094 -0.421 0.000 1.029 68 V CA -0.455 61.496 62.300 -0.582 0.000 0.870 68 V CB 1.126 32.302 31.823 -1.078 0.000 0.984 68 V HN 0.668 nan 8.190 nan 0.000 0.451 69 E N 3.757 123.769 120.200 -0.313 0.000 2.214 69 E HA 0.641 4.988 4.350 -0.005 0.000 0.274 69 E C -1.402 175.022 176.600 -0.294 0.000 0.977 69 E CA -0.388 55.915 56.400 -0.163 0.000 0.827 69 E CB 1.911 31.550 29.700 -0.102 0.000 1.130 69 E HN 0.489 nan 8.360 nan 0.000 0.394 70 F N 0.386 120.328 119.950 -0.015 0.000 2.579 70 F HA 0.188 4.713 4.527 -0.004 0.000 0.324 70 F C 0.143 175.965 175.800 0.037 0.000 1.058 70 F CA -1.075 56.938 58.000 0.021 0.000 0.944 70 F CB 1.295 40.305 39.000 0.015 0.000 1.245 70 F HN 0.303 nan 8.300 nan 0.000 0.477 71 D N 1.385 121.918 120.400 0.222 0.000 2.338 71 D HA 0.094 4.731 4.640 -0.005 0.000 0.255 71 D C -0.211 176.204 176.300 0.190 0.000 1.237 71 D CA -0.127 53.969 54.000 0.159 0.000 0.883 71 D CB 0.418 41.289 40.800 0.118 0.000 1.087 71 D HN 0.522 nan 8.370 nan 0.000 0.485 72 D N 1.205 121.732 120.400 0.212 0.000 2.670 72 D HA -0.029 4.608 4.640 -0.005 0.000 0.255 72 D C 0.580 177.044 176.300 0.273 0.000 1.286 72 D CA -0.274 53.879 54.000 0.255 0.000 0.830 72 D CB -0.369 40.693 40.800 0.437 0.000 1.065 72 D HN 0.185 nan 8.370 nan 0.000 0.486 73 S N -1.267 114.544 115.700 0.185 0.000 2.593 73 S HA 0.104 4.571 4.470 -0.005 0.000 0.217 73 S C 0.671 175.344 174.600 0.122 0.000 0.966 73 S CA -0.065 58.233 58.200 0.163 0.000 0.914 73 S CB 0.116 63.385 63.200 0.114 0.000 0.776 73 S HN 0.294 nan 8.310 nan 0.000 0.523 74 Q N -0.265 119.592 119.800 0.094 0.000 2.590 74 Q HA 0.289 4.626 4.340 -0.005 0.000 0.295 74 Q C -1.852 174.158 176.000 0.016 0.000 0.973 74 Q CA -0.883 54.950 55.803 0.050 0.000 0.768 74 Q CB 1.051 29.817 28.738 0.046 0.000 1.479 74 Q HN 0.024 nan 8.270 nan 0.000 0.419 75 D N 1.432 121.827 120.400 -0.008 0.000 2.885 75 D HA 0.060 4.696 4.640 -0.005 0.000 0.234 75 D C 0.281 176.584 176.300 0.005 0.000 1.129 75 D CA 0.555 54.539 54.000 -0.027 0.000 0.991 75 D CB 0.264 41.042 40.800 -0.037 0.000 1.137 75 D HN 0.265 nan 8.370 nan 0.000 0.459 76 K N 0.207 120.622 120.400 0.025 0.000 2.029 76 K HA 0.148 4.464 4.320 -0.005 0.000 0.205 76 K C 0.805 177.443 176.600 0.062 0.000 1.042 76 K CA 0.538 56.853 56.287 0.047 0.000 0.949 76 K CB 0.397 32.937 32.500 0.067 0.000 0.740 76 K HN 0.100 nan 8.250 nan 0.000 0.442 77 A N 1.882 124.734 122.820 0.054 0.000 2.277 77 A HA 0.472 4.789 4.320 -0.005 0.000 0.318 77 A C -0.444 177.242 177.584 0.170 0.000 1.339 77 A CA -0.667 51.437 52.037 0.112 0.000 0.875 77 A CB 0.447 19.355 19.000 -0.153 0.000 1.158 77 A HN 0.077 nan 8.150 nan 0.000 0.514 78 V N 0.863 120.902 119.914 0.208 0.000 3.074 78 V HA 0.812 4.929 4.120 -0.005 0.000 0.314 78 V C -0.636 175.491 176.094 0.056 0.000 1.117 78 V CA -1.040 61.338 62.300 0.130 0.000 1.014 78 V CB 1.923 33.756 31.823 0.016 0.000 1.057 78 V HN 0.784 nan 8.190 nan 0.000 0.438 79 L N 1.832 123.027 121.223 -0.046 0.000 2.385 79 L HA 0.746 5.083 4.340 -0.005 0.000 0.273 79 L C -0.596 176.173 176.870 -0.169 0.000 0.990 79 L CA -0.437 54.251 54.840 -0.253 0.000 0.821 79 L CB 1.989 43.671 42.059 -0.628 0.000 1.279 79 L HN 0.973 nan 8.230 nan 0.000 0.412 80 K N 2.060 122.354 120.400 -0.177 0.000 2.466 80 K HA 0.806 5.123 4.320 -0.005 0.000 0.277 80 K C -0.191 176.324 176.600 -0.142 0.000 1.039 80 K CA -0.253 55.967 56.287 -0.112 0.000 0.904 80 K CB 1.829 34.289 32.500 -0.067 0.000 1.506 80 K HN 0.779 nan 8.250 nan 0.000 0.441 81 G N -0.018 108.726 108.800 -0.094 0.000 2.562 81 G HA2 0.076 4.033 3.960 -0.005 0.000 0.250 81 G HA3 0.076 4.033 3.960 -0.005 0.000 0.250 81 G C 0.525 175.363 174.900 -0.104 0.000 1.269 81 G CA 0.079 45.131 45.100 -0.079 0.000 0.919 81 G HN 1.377 nan 8.290 nan 0.000 0.574 82 G N -0.639 108.129 108.800 -0.054 0.000 2.596 82 G HA2 -0.059 3.898 3.960 -0.005 0.000 0.295 82 G HA3 -0.059 3.898 3.960 -0.005 0.000 0.295 82 G C -0.361 174.544 174.900 0.008 0.000 1.240 82 G CA 1.759 46.847 45.100 -0.021 0.000 0.985 82 G HN 1.577 nan 8.290 nan 0.000 0.555 83 P HA 0.261 nan 4.420 nan 0.000 0.255 83 P C 0.679 177.950 177.300 -0.048 0.000 1.248 83 P CA 0.212 63.311 63.100 -0.002 0.000 0.807 83 P CB 0.013 31.730 31.700 0.029 0.000 1.150 84 L N 0.215 121.376 121.223 -0.104 0.000 2.399 84 L HA 0.400 4.737 4.340 -0.005 0.000 0.266 84 L C 0.340 177.223 176.870 0.022 0.000 1.114 84 L CA -0.361 54.430 54.840 -0.082 0.000 0.804 84 L CB 0.406 42.320 42.059 -0.242 0.000 1.146 84 L HN -0.233 nan 8.230 nan 0.000 0.451 85 D N 1.247 121.715 120.400 0.113 0.000 2.502 85 D HA 0.560 5.197 4.640 -0.005 0.000 0.249 85 D C 0.264 176.632 176.300 0.113 0.000 1.092 85 D CA 0.379 54.428 54.000 0.081 0.000 0.839 85 D CB 2.016 42.849 40.800 0.055 0.000 1.264 85 D HN 0.769 nan 8.370 nan 0.000 0.511 86 G N 1.794 110.618 108.800 0.040 0.000 2.728 86 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.294 86 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.294 86 G C -0.457 174.462 174.900 0.032 0.000 1.342 86 G CA -0.796 44.293 45.100 -0.019 0.000 0.866 86 G HN 0.453 nan 8.290 nan 0.000 0.534 87 T N 0.713 115.220 114.554 -0.077 0.000 2.829 87 T HA 0.604 4.951 4.350 -0.005 0.000 0.282 87 T C -0.908 173.696 174.700 -0.160 0.000 0.990 87 T CA 0.085 62.153 62.100 -0.054 0.000 1.028 87 T CB 1.237 70.039 68.868 -0.110 0.000 0.951 87 T HN 0.497 nan 8.240 nan 0.000 0.460 88 Y N 1.623 121.819 120.300 -0.173 0.000 2.341 88 Y HA 0.451 4.997 4.550 -0.007 0.000 0.338 88 Y C 0.789 176.588 175.900 -0.168 0.000 0.965 88 Y CA -1.048 56.947 58.100 -0.176 0.000 1.108 88 Y CB 1.261 39.649 38.460 -0.121 0.000 1.180 88 Y HN 0.370 nan 8.280 nan 0.000 0.458 89 R N 2.654 122.977 120.500 -0.294 0.000 2.349 89 R HA 0.364 4.701 4.340 -0.005 0.000 0.299 89 R C -0.939 175.307 176.300 -0.091 0.000 1.027 89 R CA -1.104 54.822 56.100 -0.290 0.000 0.958 89 R CB 1.118 31.014 30.300 -0.673 0.000 1.047 89 R HN 0.533 nan 8.270 nan 0.000 0.468 90 L N 4.408 125.622 121.223 -0.015 0.000 2.410 90 L HA 0.097 4.434 4.340 -0.005 0.000 0.273 90 L C 0.533 177.367 176.870 -0.059 0.000 1.144 90 L CA 0.817 55.505 54.840 -0.253 0.000 0.863 90 L CB 0.531 42.288 42.059 -0.503 0.000 1.140 90 L HN 0.795 nan 8.230 nan 0.000 0.463 91 I N 2.621 123.224 120.570 0.055 0.000 3.718 91 I HA 0.183 4.350 4.170 -0.005 0.000 0.297 91 I C -0.313 175.912 176.117 0.180 0.000 1.220 91 I CA 0.076 61.496 61.300 0.199 0.000 1.381 91 I CB 0.268 38.429 38.000 0.269 0.000 1.238 91 I HN 0.902 nan 8.210 nan 0.000 0.448 92 Q N 0.411 120.291 119.800 0.134 0.000 2.702 92 Q HA 0.369 4.706 4.340 -0.005 0.000 0.289 92 Q C -1.319 174.801 176.000 0.199 0.000 0.923 92 Q CA -0.815 55.100 55.803 0.187 0.000 0.787 92 Q CB 1.215 29.996 28.738 0.071 0.000 1.476 92 Q HN 0.147 nan 8.270 nan 0.000 0.402 93 F N -1.019 119.018 119.950 0.145 0.000 2.588 93 F HA 0.921 5.449 4.527 0.001 0.000 0.310 93 F C -0.957 174.805 175.800 -0.063 0.000 1.082 93 F CA -0.593 57.385 58.000 -0.036 0.000 0.929 93 F CB 1.920 40.872 39.000 -0.079 0.000 1.254 93 F HN 0.869 nan 8.300 nan 0.000 0.455 94 H N -0.226 118.913 119.070 0.116 0.000 2.966 94 H HA 0.655 5.211 4.556 -0.001 0.000 0.330 94 H C -2.220 172.938 175.328 -0.282 0.000 1.292 94 H CA -1.135 54.835 56.048 -0.131 0.000 1.127 94 H CB 1.890 31.581 29.762 -0.120 0.000 1.863 94 H HN 0.660 nan 8.280 nan 0.000 0.543 95 F N -0.297 119.552 119.950 -0.168 0.000 2.631 95 F HA 0.494 5.014 4.527 -0.012 0.000 0.328 95 F C 0.151 175.950 175.800 -0.002 0.000 1.067 95 F CA -0.631 57.365 58.000 -0.006 0.000 0.969 95 F CB 1.947 40.987 39.000 0.066 0.000 1.332 95 F HN 0.422 nan 8.300 nan 0.000 0.490 96 H N -0.014 119.354 119.070 0.497 0.000 2.679 96 H HA 0.358 4.915 4.556 0.001 0.000 0.360 96 H C -1.560 174.076 175.328 0.514 0.000 1.105 96 H CA -0.894 55.325 56.048 0.284 0.000 1.196 96 H CB 2.243 32.144 29.762 0.232 0.000 1.636 96 H HN 0.803 nan 8.280 nan 0.000 0.531 97 W N 1.479 123.020 121.300 0.401 0.000 3.042 97 W HA 0.683 5.329 4.660 -0.024 0.000 0.342 97 W C -0.859 175.883 176.519 0.372 0.000 1.240 97 W CA -1.297 56.259 57.345 0.353 0.000 1.166 97 W CB 0.513 30.204 29.460 0.386 0.000 1.469 97 W HN 0.698 nan 8.180 nan 0.000 0.579 98 G N -0.243 108.864 108.800 0.512 0.000 2.667 98 G HA2 0.436 4.393 3.960 -0.005 0.000 0.310 98 G HA3 0.436 4.393 3.960 -0.005 0.000 0.310 98 G C 0.203 175.350 174.900 0.410 0.000 1.259 98 G CA -0.433 44.925 45.100 0.431 0.000 1.019 98 G HN 0.920 nan 8.290 nan 0.000 0.496 99 S N -1.392 114.501 115.700 0.321 0.000 2.501 99 S HA 0.252 4.718 4.470 -0.005 0.000 0.220 99 S C 0.568 175.282 174.600 0.190 0.000 0.997 99 S CA 0.219 58.568 58.200 0.248 0.000 0.919 99 S CB -0.067 63.255 63.200 0.203 0.000 0.778 99 S HN 0.185 nan 8.310 nan 0.000 0.523 100 L N 1.612 122.943 121.223 0.179 0.000 2.350 100 L HA 0.527 4.863 4.340 -0.005 0.000 0.260 100 L C 0.155 177.089 176.870 0.106 0.000 1.015 100 L CA -0.425 54.487 54.840 0.120 0.000 0.821 100 L CB 1.362 43.480 42.059 0.098 0.000 1.370 100 L HN -0.066 nan 8.230 nan 0.000 0.416 101 D N 1.221 121.662 120.400 0.069 0.000 2.310 101 D HA -0.052 4.585 4.640 -0.005 0.000 0.212 101 D C 1.614 177.929 176.300 0.024 0.000 0.965 101 D CA 1.060 55.092 54.000 0.052 0.000 0.879 101 D CB 0.277 41.096 40.800 0.031 0.000 0.921 101 D HN 0.810 nan 8.370 nan 0.000 0.510 102 G N -0.121 108.684 108.800 0.009 0.000 3.088 102 G HA2 0.036 3.992 3.960 -0.005 0.000 0.212 102 G HA3 0.036 3.992 3.960 -0.005 0.000 0.212 102 G C 0.340 175.193 174.900 -0.078 0.000 1.173 102 G CA -0.137 44.940 45.100 -0.038 0.000 0.779 102 G HN 0.327 nan 8.290 nan 0.000 0.540 103 Q N -3.127 116.633 119.800 -0.067 0.000 2.575 103 Q HA 0.602 4.939 4.340 -0.005 0.000 0.290 103 Q C 0.050 175.921 176.000 -0.214 0.000 0.963 103 Q CA -0.499 55.167 55.803 -0.228 0.000 0.783 103 Q CB 1.480 30.120 28.738 -0.163 0.000 1.467 103 Q HN 0.366 nan 8.270 nan 0.000 0.402 104 G N 0.668 109.114 108.800 -0.589 0.000 3.505 104 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.210 104 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.210 104 G C 0.030 174.834 174.900 -0.160 0.000 1.047 104 G CA 0.111 45.044 45.100 -0.278 0.000 0.884 104 G HN 1.122 nan 8.290 nan 0.000 0.434 105 S N 0.581 116.242 115.700 -0.064 0.000 2.603 105 S HA 0.582 5.049 4.470 -0.005 0.000 0.268 105 S C 0.824 175.450 174.600 0.042 0.000 1.317 105 S CA 0.591 58.900 58.200 0.181 0.000 1.012 105 S CB 2.025 65.515 63.200 0.482 0.000 0.926 105 S HN 0.391 nan 8.310 nan 0.000 0.539 106 E N 0.440 120.746 120.200 0.177 0.000 2.099 106 E HA 0.038 4.385 4.350 -0.005 0.000 0.191 106 E C -0.108 176.481 176.600 -0.018 0.000 0.962 106 E CA 0.491 56.943 56.400 0.086 0.000 0.826 106 E CB -0.130 29.581 29.700 0.019 0.000 0.788 106 E HN 0.752 nan 8.360 nan 0.000 0.461 107 H N 0.608 119.771 119.070 0.156 0.000 2.547 107 H HA 0.182 4.735 4.556 -0.006 0.000 0.362 107 H C 0.054 175.523 175.328 0.235 0.000 1.181 107 H CA 0.390 56.529 56.048 0.151 0.000 1.376 107 H CB 1.065 30.941 29.762 0.189 0.000 1.488 107 H HN -0.011 nan 8.280 nan 0.000 0.583 108 T N -1.199 113.462 114.554 0.178 0.000 2.906 108 T HA 0.587 4.933 4.350 -0.005 0.000 0.295 108 T C -0.957 173.707 174.700 -0.060 0.000 1.061 108 T CA -1.018 61.088 62.100 0.010 0.000 1.000 108 T CB 1.169 69.997 68.868 -0.067 0.000 1.103 108 T HN 0.272 nan 8.240 nan 0.000 0.486 109 V N 2.501 122.324 119.914 -0.151 0.000 2.350 109 V HA 0.368 4.485 4.120 -0.005 0.000 0.285 109 V C -0.388 175.611 176.094 -0.157 0.000 1.014 109 V CA -0.570 61.613 62.300 -0.196 0.000 0.831 109 V CB 0.640 32.374 31.823 -0.147 0.000 1.000 109 V HN 1.120 nan 8.190 nan 0.000 0.433 110 D N 4.699 125.007 120.400 -0.154 0.000 2.723 110 D HA -0.175 4.462 4.640 -0.005 0.000 0.236 110 D C 1.060 177.307 176.300 -0.089 0.000 1.138 110 D CA 0.978 54.920 54.000 -0.097 0.000 0.676 110 D CB -0.464 40.300 40.800 -0.062 0.000 1.069 110 D HN 0.850 nan 8.370 nan 0.000 0.430 111 K N -2.751 117.588 120.400 -0.102 0.000 3.587 111 K HA -0.243 4.074 4.320 -0.005 0.000 0.294 111 K C 0.570 177.092 176.600 -0.130 0.000 1.279 111 K CA 1.193 57.422 56.287 -0.096 0.000 1.004 111 K CB -1.195 31.263 32.500 -0.070 0.000 1.276 111 K HN 0.510 nan 8.250 nan 0.000 0.459 112 K N 2.477 122.773 120.400 -0.172 0.000 2.322 112 K HA 0.126 4.442 4.320 -0.005 0.000 0.283 112 K C -0.296 176.112 176.600 -0.320 0.000 1.042 112 K CA 0.192 56.320 56.287 -0.265 0.000 0.958 112 K CB 0.517 32.810 32.500 -0.345 0.000 0.984 112 K HN 0.004 nan 8.250 nan 0.000 0.473 113 K N 3.335 123.542 120.400 -0.321 0.000 2.138 113 K HA 0.218 4.535 4.320 -0.005 0.000 0.263 113 K C -0.839 175.550 176.600 -0.352 0.000 0.965 113 K CA -0.634 55.487 56.287 -0.275 0.000 0.868 113 K CB 1.019 33.357 32.500 -0.271 0.000 1.083 113 K HN 0.390 nan 8.250 nan 0.000 0.443 114 Y N -0.265 119.946 120.300 -0.149 0.000 2.519 114 Y HA 0.208 4.754 4.550 -0.006 0.000 0.324 114 Y C 1.348 177.251 175.900 0.006 0.000 1.214 114 Y CA -0.213 57.854 58.100 -0.054 0.000 1.260 114 Y CB 1.281 39.755 38.460 0.024 0.000 1.311 114 Y HN 0.752 nan 8.280 nan 0.000 0.505 115 A N 0.944 123.908 122.820 0.241 0.000 1.969 115 A HA 0.328 4.645 4.320 -0.005 0.000 0.218 115 A C 0.780 178.524 177.584 0.267 0.000 1.169 115 A CA 1.742 53.890 52.037 0.185 0.000 0.635 115 A CB -0.540 18.551 19.000 0.151 0.000 0.810 115 A HN 0.760 nan 8.150 nan 0.000 0.445 116 A N -2.927 120.102 122.820 0.348 0.000 2.564 116 A HA 0.742 5.059 4.320 -0.005 0.000 0.291 116 A C -0.873 176.983 177.584 0.454 0.000 1.102 116 A CA -0.013 52.296 52.037 0.452 0.000 0.660 116 A CB 0.135 19.457 19.000 0.537 0.000 1.283 116 A HN 1.695 nan 8.150 nan 0.000 0.430 117 A N -0.292 122.806 122.820 0.463 0.000 2.455 117 A HA 0.701 5.018 4.320 -0.005 0.000 0.300 117 A C -1.543 176.147 177.584 0.177 0.000 1.040 117 A CA -0.396 51.816 52.037 0.291 0.000 0.697 117 A CB 1.360 20.490 19.000 0.218 0.000 1.265 117 A HN 2.115 nan 8.150 nan 0.000 0.407 118 L N 2.043 123.275 121.223 0.016 0.000 2.296 118 L HA 0.610 4.947 4.340 -0.005 0.000 0.286 118 L C -0.839 175.957 176.870 -0.123 0.000 1.023 118 L CA 0.092 54.724 54.840 -0.347 0.000 0.812 118 L CB 0.663 42.489 42.059 -0.388 0.000 1.223 118 L HN 0.727 nan 8.230 nan 0.000 0.421 119 H N 5.673 124.563 119.070 -0.301 0.000 2.551 119 H HA 0.473 5.025 4.556 -0.006 0.000 0.321 119 H C -1.015 174.166 175.328 -0.245 0.000 1.028 119 H CA -0.890 55.038 56.048 -0.200 0.000 1.215 119 H CB 1.455 31.130 29.762 -0.145 0.000 1.414 119 H HN 0.501 nan 8.280 nan 0.000 0.480 120 L N 4.636 125.869 121.223 0.017 0.000 2.255 120 L HA 0.237 4.574 4.340 -0.005 0.000 0.289 120 L C -0.401 176.442 176.870 -0.044 0.000 1.046 120 L CA -0.643 54.196 54.840 -0.002 0.000 0.816 120 L CB 1.122 43.220 42.059 0.064 0.000 1.197 120 L HN 0.377 nan 8.230 nan 0.000 0.427 121 V N 2.906 122.776 119.914 -0.073 0.000 2.407 121 V HA 0.355 4.471 4.120 -0.005 0.000 0.278 121 V C -0.433 175.605 176.094 -0.094 0.000 1.037 121 V CA -0.626 61.689 62.300 0.025 0.000 0.900 121 V CB 0.834 32.775 31.823 0.196 0.000 0.983 121 V HN 0.632 nan 8.190 nan 0.000 0.459 122 H N 3.344 122.522 119.070 0.181 0.000 2.690 122 H HA 0.642 5.196 4.556 -0.003 0.000 0.368 122 H C -0.760 174.815 175.328 0.412 0.000 1.150 122 H CA -0.659 55.525 56.048 0.227 0.000 1.174 122 H CB 1.652 31.494 29.762 0.135 0.000 1.684 122 H HN 0.795 nan 8.280 nan 0.000 0.538 123 W N 1.332 122.866 121.300 0.390 0.000 2.736 123 W HA 0.416 5.072 4.660 -0.006 0.000 0.335 123 W C -0.719 175.813 176.519 0.022 0.000 1.059 123 W CA -0.945 56.559 57.345 0.264 0.000 1.226 123 W CB 0.917 30.536 29.460 0.265 0.000 1.416 123 W HN 0.465 nan 8.180 nan 0.000 0.505 124 N N 3.421 122.081 118.700 -0.066 0.000 2.429 124 N HA -0.021 4.716 4.740 -0.005 0.000 0.271 124 N C 0.695 176.079 175.510 -0.210 0.000 1.272 124 N CA 0.625 53.282 53.050 -0.654 0.000 0.921 124 N CB 0.781 38.951 38.487 -0.527 0.000 1.128 124 N HN 0.543 nan 8.380 nan 0.000 0.481 128 Y N 1.940 122.292 120.300 0.086 0.000 2.466 128 Y HA 0.334 4.880 4.550 -0.006 0.000 0.272 128 Y C 1.864 177.826 175.900 0.104 0.000 1.169 128 Y CA 0.651 58.799 58.100 0.079 0.000 1.285 128 Y CB 0.759 39.246 38.460 0.045 0.000 1.078 128 Y HN 0.483 nan 8.280 nan 0.000 0.523 129 G N 0.739 109.724 108.800 0.308 0.000 3.078 129 G HA2 -0.371 3.585 3.960 -0.005 0.000 0.227 129 G HA3 -0.371 3.585 3.960 -0.005 0.000 0.227 129 G C -0.021 174.965 174.900 0.144 0.000 1.306 129 G CA 0.767 46.013 45.100 0.244 0.000 0.841 129 G HN 0.528 nan 8.290 nan 0.000 0.530 130 D N -1.981 118.317 120.400 -0.169 0.000 2.583 130 D HA 0.589 5.226 4.640 -0.005 0.000 0.248 130 D C 0.612 176.388 176.300 -0.873 0.000 1.209 130 D CA -0.344 53.258 54.000 -0.663 0.000 0.848 130 D CB 0.238 40.867 40.800 -0.285 0.000 1.431 130 D HN 0.245 nan 8.370 nan 0.000 0.436 131 F N 1.101 120.271 119.950 -1.301 0.000 2.126 131 F HA 0.013 4.539 4.527 -0.002 0.000 0.299 131 F C 2.187 177.757 175.800 -0.383 0.000 1.096 131 F CA 2.456 59.920 58.000 -0.893 0.000 1.255 131 F CB -0.434 38.131 39.000 -0.725 0.000 0.997 131 F HN 0.537 nan 8.300 nan 0.000 0.479 132 G N 0.508 109.197 108.800 -0.185 0.000 2.440 132 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.218 132 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.218 132 G C 1.739 176.501 174.900 -0.231 0.000 1.154 132 G CA 0.919 45.923 45.100 -0.160 0.000 0.767 132 G HN 0.238 nan 8.290 nan 0.000 0.552 133 K N 0.859 121.133 120.400 -0.211 0.000 2.103 133 K HA 0.163 4.480 4.320 -0.005 0.000 0.204 133 K C 2.885 179.310 176.600 -0.292 0.000 1.052 133 K CA 1.001 57.177 56.287 -0.184 0.000 0.945 133 K CB -0.782 31.673 32.500 -0.074 0.000 0.722 133 K HN 0.255 nan 8.250 nan 0.000 0.443 134 A N 1.880 124.538 122.820 -0.270 0.000 1.940 134 A HA -0.147 4.169 4.320 -0.005 0.000 0.219 134 A C 2.338 179.703 177.584 -0.365 0.000 1.176 134 A CA 2.088 53.968 52.037 -0.261 0.000 0.631 134 A CB -0.929 18.080 19.000 0.016 0.000 0.814 134 A HN 0.172 nan 8.150 nan 0.000 0.446 135 V N -2.551 117.083 119.914 -0.467 0.000 3.078 135 V HA -0.175 3.942 4.120 -0.005 0.000 0.265 135 V C 1.491 177.429 176.094 -0.261 0.000 1.122 135 V CA 1.899 63.966 62.300 -0.389 0.000 1.141 135 V CB -1.069 30.485 31.823 -0.450 0.000 0.735 135 V HN 0.657 nan 8.190 nan 0.000 0.498 136 Q N 0.165 119.799 119.800 -0.276 0.000 2.246 136 Q HA 0.245 4.582 4.340 -0.005 0.000 0.202 136 Q C -0.147 175.705 176.000 -0.246 0.000 0.883 136 Q CA 0.010 55.683 55.803 -0.217 0.000 0.952 136 Q CB 0.328 28.951 28.738 -0.191 0.000 1.078 136 Q HN 0.657 nan 8.270 nan 0.000 0.493 137 Q N 0.427 120.035 119.800 -0.319 0.000 2.377 137 Q HA 0.225 4.561 4.340 -0.005 0.000 0.271 137 Q C -1.956 173.957 176.000 -0.145 0.000 1.077 137 Q CA -2.216 53.396 55.803 -0.317 0.000 0.820 137 Q CB 1.494 29.794 28.738 -0.730 0.000 1.347 137 Q HN -0.104 nan 8.270 nan 0.000 0.444 138 P HA -0.152 nan 4.420 nan 0.000 0.219 138 P C 0.118 177.443 177.300 0.041 0.000 1.146 138 P CA 1.427 64.526 63.100 -0.001 0.000 0.808 138 P CB 0.376 32.088 31.700 0.020 0.000 0.779 139 D N -1.534 118.922 120.400 0.093 0.000 2.670 139 D HA 0.152 4.789 4.640 -0.005 0.000 0.255 139 D C 1.558 178.036 176.300 0.298 0.000 1.286 139 D CA -0.504 53.608 54.000 0.186 0.000 0.830 139 D CB -0.879 40.050 40.800 0.214 0.000 1.065 139 D HN 0.015 nan 8.370 nan 0.000 0.486 140 G N 0.248 109.145 108.800 0.162 0.000 2.403 140 G HA2 0.108 4.065 3.960 -0.005 0.000 0.216 140 G HA3 0.108 4.065 3.960 -0.005 0.000 0.216 140 G C 0.656 175.725 174.900 0.281 0.000 1.154 140 G CA 0.299 45.502 45.100 0.173 0.000 0.784 140 G HN 0.287 nan 8.290 nan 0.000 0.538 141 L N -0.210 121.149 121.223 0.226 0.000 2.323 141 L HA 0.748 5.084 4.340 -0.005 0.000 0.265 141 L C -0.610 176.325 176.870 0.109 0.000 1.012 141 L CA -1.128 53.863 54.840 0.250 0.000 0.820 141 L CB 2.388 44.495 42.059 0.079 0.000 1.334 141 L HN 0.051 nan 8.230 nan 0.000 0.427 142 A N 1.862 124.698 122.820 0.026 0.000 2.357 142 A HA 0.717 5.034 4.320 -0.005 0.000 0.295 142 A C -1.074 176.386 177.584 -0.205 0.000 1.121 142 A CA -0.427 51.418 52.037 -0.319 0.000 0.742 142 A CB 1.505 20.057 19.000 -0.747 0.000 1.181 142 A HN 0.341 nan 8.150 nan 0.000 0.454 143 V N 3.374 123.011 119.914 -0.462 0.000 2.384 143 V HA 0.372 4.489 4.120 -0.005 0.000 0.287 143 V C -0.498 175.386 176.094 -0.350 0.000 1.020 143 V CA -0.511 61.494 62.300 -0.491 0.000 0.850 143 V CB 1.345 32.459 31.823 -1.180 0.000 0.987 143 V HN 0.798 nan 8.190 nan 0.000 0.436 144 L N 5.217 126.388 121.223 -0.087 0.000 2.261 144 L HA 0.756 5.093 4.340 -0.005 0.000 0.289 144 L C 0.635 177.536 176.870 0.052 0.000 1.059 144 L CA 0.425 55.248 54.840 -0.029 0.000 0.816 144 L CB 0.739 42.818 42.059 0.034 0.000 1.191 144 L HN 0.714 nan 8.230 nan 0.000 0.431 145 G N 6.468 115.330 108.800 0.103 0.000 2.343 145 G HA2 0.609 4.565 3.960 -0.005 0.000 0.319 145 G HA3 0.609 4.565 3.960 -0.005 0.000 0.319 145 G C -0.819 174.033 174.900 -0.082 0.000 1.126 145 G CA -0.440 44.749 45.100 0.149 0.000 0.889 145 G HN 0.578 nan 8.290 nan 0.000 0.457 146 I N 1.877 122.395 120.570 -0.087 0.000 2.466 146 I HA 0.313 4.480 4.170 -0.005 0.000 0.289 146 I C -0.737 175.300 176.117 -0.134 0.000 1.026 146 I CA -0.659 60.564 61.300 -0.129 0.000 1.078 146 I CB 1.935 39.917 38.000 -0.029 0.000 1.249 146 I HN 0.248 nan 8.210 nan 0.000 0.429 147 F N 5.972 125.899 119.950 -0.039 0.000 2.389 147 F HA 0.390 4.914 4.527 -0.006 0.000 0.337 147 F C -0.030 175.716 175.800 -0.091 0.000 1.112 147 F CA -0.368 57.527 58.000 -0.175 0.000 1.192 147 F CB 0.631 39.160 39.000 -0.784 0.000 1.185 147 F HN 0.166 nan 8.300 nan 0.000 0.552 148 L N 3.035 124.411 121.223 0.256 0.000 2.356 148 L HA 0.443 4.780 4.340 -0.005 0.000 0.277 148 L C -0.439 176.598 176.870 0.277 0.000 0.996 148 L CA -0.726 54.256 54.840 0.236 0.000 0.822 148 L CB 1.787 44.009 42.059 0.272 0.000 1.256 148 L HN 0.597 nan 8.230 nan 0.000 0.413 149 K N 2.053 122.592 120.400 0.232 0.000 2.267 149 K HA 0.788 5.105 4.320 -0.005 0.000 0.246 149 K C -1.149 175.526 176.600 0.124 0.000 0.954 149 K CA -0.900 55.532 56.287 0.241 0.000 0.824 149 K CB 2.028 34.695 32.500 0.279 0.000 1.167 149 K HN 0.164 nan 8.250 nan 0.000 0.431 150 V N 2.207 122.172 119.914 0.085 0.000 2.488 150 V HA 0.442 4.559 4.120 -0.005 0.000 0.277 150 V C 0.603 176.716 176.094 0.032 0.000 1.046 150 V CA 0.823 63.145 62.300 0.036 0.000 0.986 150 V CB 0.314 32.147 31.823 0.017 0.000 0.989 150 V HN 1.091 nan 8.190 nan 0.000 0.475 151 G N 3.736 112.548 108.800 0.020 0.000 3.078 151 G HA2 0.326 4.283 3.960 -0.005 0.000 0.131 151 G HA3 0.326 4.283 3.960 -0.005 0.000 0.131 151 G C -0.165 174.740 174.900 0.008 0.000 1.219 151 G CA 0.281 45.392 45.100 0.018 0.000 1.319 151 G HN 0.808 nan 8.290 nan 0.000 0.653 152 S N 0.333 116.041 115.700 0.013 0.000 2.617 152 S HA 0.686 5.152 4.470 -0.005 0.000 0.269 152 S C 0.523 175.127 174.600 0.006 0.000 1.292 152 S CA 0.421 58.626 58.200 0.008 0.000 1.010 152 S CB 1.374 64.581 63.200 0.012 0.000 0.944 152 S HN 1.767 nan 8.310 nan 0.000 0.536 153 A N 1.178 123.998 122.820 0.001 0.000 2.445 153 A HA 0.445 4.762 4.320 -0.005 0.000 0.242 153 A C 0.259 177.855 177.584 0.019 0.000 1.075 153 A CA -0.345 51.692 52.037 -0.001 0.000 0.777 153 A CB -0.118 18.879 19.000 -0.005 0.000 1.013 153 A HN 0.765 nan 8.150 nan 0.000 0.493 154 K N 2.960 123.377 120.400 0.028 0.000 2.292 154 K HA 0.445 4.762 4.320 -0.005 0.000 0.270 154 K C -2.254 174.388 176.600 0.070 0.000 1.062 154 K CA -2.192 54.129 56.287 0.057 0.000 0.916 154 K CB 1.062 33.612 32.500 0.083 0.000 1.166 154 K HN 0.291 nan 8.250 nan 0.000 0.458 155 P HA -0.134 nan 4.420 nan 0.000 0.215 155 P C 0.866 178.232 177.300 0.109 0.000 1.157 155 P CA 1.283 64.425 63.100 0.069 0.000 0.874 155 P CB 0.242 31.972 31.700 0.050 0.000 0.790 156 G N -0.899 107.975 108.800 0.123 0.000 2.559 156 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.216 156 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.216 156 G C 1.296 176.405 174.900 0.348 0.000 1.126 156 G CA 0.167 45.374 45.100 0.178 0.000 0.778 156 G HN 0.228 nan 8.290 nan 0.000 0.543 157 L N -0.352 121.042 121.223 0.287 0.000 2.416 157 L HA 0.286 4.623 4.340 -0.005 0.000 0.216 157 L C 2.530 179.552 176.870 0.254 0.000 1.098 157 L CA 1.006 56.042 54.840 0.326 0.000 0.840 157 L CB 0.008 42.197 42.059 0.218 0.000 0.981 157 L HN 0.172 nan 8.230 nan 0.000 0.462 158 Q N 0.516 120.431 119.800 0.190 0.000 2.135 158 Q HA -0.283 4.053 4.340 -0.005 0.000 0.204 158 Q C 2.238 178.339 176.000 0.169 0.000 0.981 158 Q CA 2.143 58.025 55.803 0.132 0.000 0.856 158 Q CB -0.251 28.541 28.738 0.091 0.000 0.902 158 Q HN 0.534 nan 8.270 nan 0.000 0.425 159 K N -1.045 119.519 120.400 0.274 0.000 2.152 159 K HA -0.126 4.191 4.320 -0.005 0.000 0.206 159 K C 1.645 178.456 176.600 0.352 0.000 1.048 159 K CA 1.470 57.952 56.287 0.325 0.000 0.933 159 K CB 0.023 32.790 32.500 0.444 0.000 0.721 159 K HN 0.155 nan 8.250 nan 0.000 0.447 160 V N 0.354 120.438 119.914 0.284 0.000 2.407 160 V HA -0.166 3.951 4.120 -0.005 0.000 0.245 160 V C 2.250 178.290 176.094 -0.090 0.000 1.041 160 V CA 1.180 63.490 62.300 0.018 0.000 1.040 160 V CB 0.081 31.943 31.823 0.065 0.000 0.671 160 V HN 0.143 nan 8.190 nan 0.000 0.455 161 V N 0.314 120.236 119.914 0.013 0.000 2.407 161 V HA -0.249 3.868 4.120 -0.005 0.000 0.248 161 V C 2.218 178.267 176.094 -0.076 0.000 1.055 161 V CA 2.129 64.404 62.300 -0.041 0.000 1.049 161 V CB -0.617 31.188 31.823 -0.031 0.000 0.662 161 V HN 0.559 nan 8.190 nan 0.000 0.455 162 D N -0.681 119.708 120.400 -0.020 0.000 2.264 162 D HA -0.086 4.551 4.640 -0.005 0.000 0.208 162 D C 1.857 178.131 176.300 -0.043 0.000 0.966 162 D CA 0.937 54.926 54.000 -0.017 0.000 0.864 162 D CB 0.157 40.975 40.800 0.030 0.000 0.933 162 D HN 0.365 nan 8.370 nan 0.000 0.499 163 V N 0.628 120.498 119.914 -0.073 0.000 3.649 163 V HA 0.025 4.142 4.120 -0.005 0.000 0.275 163 V C 1.986 177.947 176.094 -0.222 0.000 1.281 163 V CA 0.271 62.505 62.300 -0.111 0.000 1.143 163 V CB -0.211 31.564 31.823 -0.081 0.000 0.892 163 V HN 0.129 nan 8.190 nan 0.000 0.441 164 L N -0.447 120.607 121.223 -0.282 0.000 2.131 164 L HA -0.148 4.189 4.340 -0.005 0.000 0.210 164 L C 2.268 179.007 176.870 -0.218 0.000 1.092 164 L CA 1.608 56.241 54.840 -0.345 0.000 0.759 164 L CB -0.675 41.148 42.059 -0.392 0.000 0.903 164 L HN 0.332 nan 8.230 nan 0.000 0.435 165 D N -0.162 120.149 120.400 -0.148 0.000 2.149 165 D HA -0.146 4.490 4.640 -0.005 0.000 0.198 165 D C 2.302 178.547 176.300 -0.091 0.000 0.990 165 D CA 1.380 55.320 54.000 -0.100 0.000 0.839 165 D CB 0.076 40.834 40.800 -0.071 0.000 0.948 165 D HN 0.216 nan 8.370 nan 0.000 0.460 166 S N 0.189 115.829 115.700 -0.099 0.000 2.453 166 S HA -0.047 4.420 4.470 -0.005 0.000 0.231 166 S C 1.668 176.212 174.600 -0.093 0.000 1.005 166 S CA 0.328 58.478 58.200 -0.082 0.000 0.949 166 S CB 0.039 63.195 63.200 -0.073 0.000 0.774 166 S HN 0.456 nan 8.310 nan 0.000 0.510 167 I N -1.655 118.837 120.570 -0.129 0.000 3.176 167 I HA 0.453 4.619 4.170 -0.005 0.000 0.339 167 I C 0.961 177.013 176.117 -0.108 0.000 1.505 167 I CA -0.458 60.769 61.300 -0.121 0.000 0.969 167 I CB 0.337 38.241 38.000 -0.160 0.000 1.636 167 I HN -0.124 nan 8.210 nan 0.000 0.523 168 K N 1.706 122.054 120.400 -0.087 0.000 2.103 168 K HA -0.069 4.248 4.320 -0.005 0.000 0.207 168 K C 0.780 177.358 176.600 -0.037 0.000 1.048 168 K CA 1.866 58.113 56.287 -0.067 0.000 0.930 168 K CB 0.082 32.551 32.500 -0.052 0.000 0.716 168 K HN 0.712 nan 8.250 nan 0.000 0.444 169 T N -1.802 112.735 114.554 -0.029 0.000 2.950 169 T HA 0.241 4.588 4.350 -0.005 0.000 0.288 169 T C -0.592 174.103 174.700 -0.007 0.000 1.035 169 T CA -1.100 60.996 62.100 -0.008 0.000 1.028 169 T CB 1.868 70.734 68.868 -0.003 0.000 1.109 169 T HN 0.046 nan 8.240 nan 0.000 0.514 170 K N 0.153 120.559 120.400 0.010 0.000 2.511 170 K HA 0.305 4.622 4.320 -0.005 0.000 0.280 170 K C 1.393 177.987 176.600 -0.010 0.000 1.008 170 K CA 1.343 57.632 56.287 0.005 0.000 1.050 170 K CB -0.606 31.906 32.500 0.020 0.000 0.889 170 K HN 1.117 nan 8.250 nan 0.000 0.484 171 G N 3.113 111.899 108.800 -0.022 0.000 2.234 171 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.235 171 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.235 171 G C -0.268 174.613 174.900 -0.031 0.000 0.997 171 G CA -0.224 44.861 45.100 -0.024 0.000 0.623 171 G HN 0.537 nan 8.290 nan 0.000 0.514 172 K N 1.528 121.907 120.400 -0.035 0.000 2.326 172 K HA 0.586 4.903 4.320 -0.005 0.000 0.275 172 K C 0.519 177.086 176.600 -0.055 0.000 1.018 172 K CA 0.691 56.952 56.287 -0.043 0.000 0.962 172 K CB 1.384 33.856 32.500 -0.048 0.000 0.953 172 K HN 0.909 nan 8.250 nan 0.000 0.475 173 S N -0.298 115.369 115.700 -0.055 0.000 2.588 173 S HA 0.853 5.320 4.470 -0.005 0.000 0.275 173 S C -1.254 173.312 174.600 -0.057 0.000 1.130 173 S CA -0.929 57.233 58.200 -0.064 0.000 0.855 173 S CB 2.173 65.341 63.200 -0.053 0.000 1.116 173 S HN 0.608 nan 8.310 nan 0.000 0.472 174 A N 1.158 123.942 122.820 -0.060 0.000 2.539 174 A HA 0.712 5.029 4.320 -0.005 0.000 0.296 174 A C -1.288 176.303 177.584 0.012 0.000 1.073 174 A CA -0.845 51.175 52.037 -0.028 0.000 0.700 174 A CB 0.991 19.970 19.000 -0.036 0.000 1.296 174 A HN 0.820 nan 8.150 nan 0.000 0.405 175 D N 0.492 120.912 120.400 0.033 0.000 2.424 175 D HA 0.307 4.943 4.640 -0.005 0.000 0.244 175 D C -1.271 175.117 176.300 0.145 0.000 1.134 175 D CA 1.275 55.305 54.000 0.050 0.000 0.881 175 D CB 0.745 41.559 40.800 0.022 0.000 1.191 175 D HN 0.326 nan 8.370 nan 0.000 0.445 176 F N 2.015 121.912 119.950 -0.088 0.000 2.971 176 F HA 0.087 4.617 4.527 0.006 0.000 0.373 176 F C -0.123 175.633 175.800 -0.074 0.000 1.288 176 F CA -0.557 57.389 58.000 -0.089 0.000 1.204 176 F CB 0.520 39.429 39.000 -0.152 0.000 1.852 176 F HN 0.093 nan 8.300 nan 0.000 0.624 177 T N -1.061 113.369 114.554 -0.207 0.000 2.927 177 T HA 0.365 4.712 4.350 -0.005 0.000 0.281 177 T C 0.376 174.953 174.700 -0.205 0.000 0.998 177 T CA -0.357 61.642 62.100 -0.167 0.000 1.019 177 T CB 1.261 70.079 68.868 -0.084 0.000 1.061 177 T HN 0.480 nan 8.240 nan 0.000 0.518 178 N N -1.206 117.431 118.700 -0.104 0.000 2.725 178 N HA -0.184 4.553 4.740 -0.005 0.000 0.249 178 N C -1.068 174.399 175.510 -0.071 0.000 1.103 178 N CA 0.487 53.495 53.050 -0.070 0.000 0.707 178 N CB -1.722 36.724 38.487 -0.068 0.000 1.043 178 N HN 0.628 nan 8.380 nan 0.000 0.553 179 F N 1.387 121.222 119.950 -0.191 0.000 2.408 179 F HA 0.373 4.902 4.527 0.003 0.000 0.344 179 F C 0.118 176.000 175.800 0.137 0.000 1.112 179 F CA -1.149 56.797 58.000 -0.091 0.000 1.096 179 F CB 0.874 39.803 39.000 -0.119 0.000 1.129 179 F HN -0.048 nan 8.300 nan 0.000 0.486 180 D N 8.504 128.464 120.400 -0.733 0.000 2.412 180 D HA 0.276 4.913 4.640 -0.005 0.000 0.224 180 D C -1.743 174.253 176.300 -0.507 0.000 1.093 180 D CA -2.466 51.297 54.000 -0.394 0.000 0.850 180 D CB 1.720 42.368 40.800 -0.253 0.000 1.046 180 D HN 0.302 nan 8.370 nan 0.000 0.507 181 P HA -0.078 nan 4.420 nan 0.000 0.226 181 P C 1.056 178.402 177.300 0.076 0.000 1.153 181 P CA 0.381 63.533 63.100 0.086 0.000 0.777 181 P CB 0.463 32.156 31.700 -0.011 0.000 0.794 182 R N -0.147 120.400 120.500 0.079 0.000 2.193 182 R HA -0.024 4.313 4.340 -0.005 0.000 0.229 182 R C 2.445 178.764 176.300 0.031 0.000 1.110 182 R CA 1.263 57.419 56.100 0.094 0.000 0.988 182 R CB -0.940 29.400 30.300 0.067 0.000 0.871 182 R HN 0.248 nan 8.270 nan 0.000 0.458 183 G N 0.167 108.956 108.800 -0.018 0.000 2.679 183 G HA2 -0.092 3.865 3.960 -0.005 0.000 0.212 183 G HA3 -0.092 3.865 3.960 -0.005 0.000 0.212 183 G C 1.106 176.047 174.900 0.069 0.000 1.137 183 G CA 0.113 45.218 45.100 0.008 0.000 0.787 183 G HN 0.182 nan 8.290 nan 0.000 0.534 184 L N 0.076 121.350 121.223 0.084 0.000 2.640 184 L HA 0.395 4.732 4.340 -0.005 0.000 0.230 184 L C 0.391 177.297 176.870 0.059 0.000 1.123 184 L CA -0.230 54.669 54.840 0.098 0.000 0.900 184 L CB 0.143 42.248 42.059 0.076 0.000 1.146 184 L HN 0.037 nan 8.230 nan 0.000 0.484 185 L N 2.130 123.380 121.223 0.046 0.000 2.350 185 L HA 0.353 4.690 4.340 -0.005 0.000 0.275 185 L C -1.768 175.110 176.870 0.014 0.000 1.099 185 L CA -1.751 53.102 54.840 0.022 0.000 0.808 185 L CB 0.695 42.758 42.059 0.006 0.000 1.149 185 L HN -0.121 nan 8.230 nan 0.000 0.442 186 P HA 0.041 nan 4.420 nan 0.000 0.275 186 P C 0.167 177.457 177.300 -0.015 0.000 1.266 186 P CA -0.447 62.653 63.100 0.000 0.000 0.793 186 P CB 0.999 32.696 31.700 -0.005 0.000 1.074 187 E N 0.136 120.325 120.200 -0.019 0.000 2.072 187 E HA -0.095 4.252 4.350 -0.005 0.000 0.191 187 E C 0.544 177.120 176.600 -0.041 0.000 0.985 187 E CA 0.679 57.063 56.400 -0.027 0.000 0.801 187 E CB -0.051 29.635 29.700 -0.024 0.000 0.750 187 E HN 0.387 nan 8.360 nan 0.000 0.452 188 S N -0.471 115.196 115.700 -0.056 0.000 2.554 188 S HA 0.274 4.741 4.470 -0.005 0.000 0.278 188 S C 0.407 174.965 174.600 -0.070 0.000 1.242 188 S CA -0.713 57.441 58.200 -0.076 0.000 1.051 188 S CB 1.112 64.240 63.200 -0.120 0.000 0.986 188 S HN 0.327 nan 8.310 nan 0.000 0.502 189 L N 2.747 123.937 121.223 -0.054 0.000 2.818 189 L HA 0.315 4.652 4.340 -0.005 0.000 0.243 189 L C -0.192 176.711 176.870 0.056 0.000 1.185 189 L CA -0.292 54.542 54.840 -0.011 0.000 0.988 189 L CB -0.047 42.006 42.059 -0.010 0.000 1.292 189 L HN 0.549 nan 8.230 nan 0.000 0.519 190 D N 1.132 121.487 120.400 -0.075 0.000 2.423 190 D HA 0.232 4.869 4.640 -0.005 0.000 0.238 190 D C -0.417 175.823 176.300 -0.101 0.000 1.142 190 D CA 0.737 54.638 54.000 -0.166 0.000 0.884 190 D CB 0.717 41.208 40.800 -0.515 0.000 1.199 190 D HN 0.126 nan 8.370 nan 0.000 0.438 191 Y N -1.685 118.566 120.300 -0.083 0.000 2.705 191 Y HA 0.619 5.166 4.550 -0.005 0.000 0.332 191 Y C -1.552 174.358 175.900 0.017 0.000 1.221 191 Y CA -1.435 56.622 58.100 -0.071 0.000 1.059 191 Y CB 1.066 39.532 38.460 0.009 0.000 1.298 191 Y HN 0.235 nan 8.280 nan 0.000 0.459 192 W N 0.649 122.233 121.300 0.473 0.000 2.706 192 W HA 0.649 5.305 4.660 -0.007 0.000 0.346 192 W C -0.845 175.938 176.519 0.441 0.000 1.071 192 W CA -0.767 56.786 57.345 0.346 0.000 1.206 192 W CB 2.338 31.966 29.460 0.279 0.000 1.413 192 W HN 0.724 nan 8.180 nan 0.000 0.542 193 T N 2.343 117.259 114.554 0.604 0.000 2.956 193 T HA 0.647 4.993 4.350 -0.005 0.000 0.312 193 T C -1.765 173.203 174.700 0.446 0.000 1.151 193 T CA -0.224 62.152 62.100 0.460 0.000 1.024 193 T CB 1.338 70.422 68.868 0.361 0.000 1.140 193 T HN 0.330 nan 8.240 nan 0.000 0.473 194 Y N 1.954 122.388 120.300 0.223 0.000 2.641 194 Y HA 0.775 5.321 4.550 -0.006 0.000 0.333 194 Y C -3.283 172.742 175.900 0.208 0.000 1.174 194 Y CA -2.487 55.722 58.100 0.180 0.000 1.057 194 Y CB 0.714 39.266 38.460 0.152 0.000 1.322 194 Y HN 0.400 nan 8.280 nan 0.000 0.457 195 P HA 0.519 nan 4.420 nan 0.000 0.287 195 P C -0.495 176.844 177.300 0.064 0.000 1.281 195 P CA 0.363 63.476 63.100 0.022 0.000 0.781 195 P CB 1.962 33.720 31.700 0.096 0.000 0.903 196 G N 1.753 110.584 108.800 0.050 0.000 3.003 196 G HA2 0.644 4.600 3.960 -0.005 0.000 0.243 196 G HA3 0.644 4.600 3.960 -0.005 0.000 0.243 196 G C -0.924 174.124 174.900 0.247 0.000 1.176 196 G CA -0.331 44.912 45.100 0.239 0.000 0.812 196 G HN 0.650 nan 8.290 nan 0.000 0.584 197 S N -1.533 114.388 115.700 0.369 0.000 2.732 197 S HA 0.732 5.199 4.470 -0.005 0.000 0.293 197 S C -0.597 174.215 174.600 0.353 0.000 1.159 197 S CA -0.763 57.593 58.200 0.260 0.000 0.847 197 S CB 1.006 64.312 63.200 0.178 0.000 1.169 197 S HN 0.604 nan 8.310 nan 0.000 0.501 198 L N 1.423 122.759 121.223 0.188 0.000 2.439 198 L HA 0.306 4.643 4.340 -0.005 0.000 0.269 198 L C 1.626 178.626 176.870 0.216 0.000 1.179 198 L CA -0.009 54.947 54.840 0.192 0.000 0.828 198 L CB 0.841 42.932 42.059 0.054 0.000 1.106 198 L HN 1.090 nan 8.230 nan 0.000 0.467 199 T N -3.609 111.122 114.554 0.295 0.000 3.086 199 T HA 0.093 4.439 4.350 -0.005 0.000 0.250 199 T C 0.479 175.284 174.700 0.175 0.000 1.074 199 T CA 0.015 62.277 62.100 0.270 0.000 0.988 199 T CB -0.307 68.753 68.868 0.320 0.000 0.988 199 T HN 0.717 nan 8.240 nan 0.000 0.530 200 T N -0.997 113.491 114.554 -0.110 0.000 2.916 200 T HA 0.640 4.987 4.350 -0.005 0.000 0.292 200 T C -3.358 170.736 174.700 -1.010 0.000 1.055 200 T CA -2.469 59.199 62.100 -0.721 0.000 1.009 200 T CB 1.741 70.252 68.868 -0.594 0.000 1.118 200 T HN -0.245 nan 8.240 nan 0.000 0.497 201 P HA 0.122 nan 4.420 nan 0.000 0.266 201 P C -1.556 175.143 177.300 -1.002 0.000 1.193 201 P CA -1.028 61.036 63.100 -1.728 0.000 0.770 201 P CB 0.095 30.145 31.700 -2.750 0.000 0.836 202 P HA 0.033 nan 4.420 nan 0.000 0.247 202 P C 0.138 177.213 177.300 -0.376 0.000 1.225 202 P CA 0.358 63.097 63.100 -0.602 0.000 0.768 202 P CB -0.137 31.448 31.700 -0.191 0.000 1.020 203 L N -2.632 118.374 121.223 -0.361 0.000 3.839 203 L HA -0.209 4.128 4.340 -0.005 0.000 0.416 203 L C 0.380 177.223 176.870 -0.044 0.000 1.195 203 L CA 0.071 54.818 54.840 -0.154 0.000 0.946 203 L CB -2.355 39.636 42.059 -0.113 0.000 1.891 203 L HN 0.079 nan 8.230 nan 0.000 0.963 204 L N 0.603 121.793 121.223 -0.055 0.000 2.490 204 L HA 0.017 4.354 4.340 -0.005 0.000 0.274 204 L C 1.263 178.137 176.870 0.006 0.000 1.201 204 L CA 0.390 55.214 54.840 -0.027 0.000 0.869 204 L CB 0.175 42.198 42.059 -0.060 0.000 1.123 204 L HN 0.166 nan 8.230 nan 0.000 0.484 205 E N 2.511 122.721 120.200 0.016 0.000 2.110 205 E HA 0.075 4.422 4.350 -0.005 0.000 0.300 205 E C 0.158 176.765 176.600 0.012 0.000 1.278 205 E CA -0.241 56.183 56.400 0.039 0.000 1.365 205 E CB 0.055 29.786 29.700 0.051 0.000 1.283 205 E HN 0.720 nan 8.360 nan 0.000 0.490 206 C N -1.302 117.993 119.300 -0.007 0.000 3.240 206 C HA 0.414 4.871 4.460 -0.005 0.000 0.271 206 C C 0.428 175.399 174.990 -0.032 0.000 1.534 206 C CA -0.688 58.310 59.018 -0.034 0.000 1.796 206 C CB -1.049 26.641 27.740 -0.085 0.000 2.892 206 C HN 0.127 nan 8.230 nan 0.000 0.566 207 V N 1.657 121.545 119.914 -0.043 0.000 2.513 207 V HA 0.512 4.629 4.120 -0.005 0.000 0.299 207 V C 0.079 176.065 176.094 -0.180 0.000 1.035 207 V CA 0.300 62.505 62.300 -0.157 0.000 0.889 207 V CB 1.826 33.457 31.823 -0.320 0.000 0.988 207 V HN 0.425 nan 8.190 nan 0.000 0.440 208 T N 4.124 118.531 114.554 -0.246 0.000 2.753 208 T HA 0.326 4.673 4.350 -0.005 0.000 0.297 208 T C -0.635 173.858 174.700 -0.345 0.000 0.981 208 T CA -0.077 61.889 62.100 -0.223 0.000 0.956 208 T CB 0.140 68.886 68.868 -0.202 0.000 0.936 208 T HN 0.567 nan 8.240 nan 0.000 0.463 209 W N 3.835 124.920 121.300 -0.357 0.000 2.287 209 W HA 0.546 5.200 4.660 -0.009 0.000 0.313 209 W C 0.007 176.403 176.519 -0.206 0.000 1.267 209 W CA -0.719 56.425 57.345 -0.335 0.000 1.201 209 W CB 0.553 29.679 29.460 -0.557 0.000 1.196 209 W HN 0.454 nan 8.180 nan 0.000 0.536 210 I N 5.028 125.638 120.570 0.066 0.000 2.466 210 I HA 0.186 4.352 4.170 -0.005 0.000 0.279 210 I C -0.785 175.402 176.117 0.116 0.000 1.033 210 I CA -0.882 60.422 61.300 0.007 0.000 1.123 210 I CB 0.767 38.596 38.000 -0.286 0.000 1.237 210 I HN -0.090 nan 8.210 nan 0.000 0.460 211 V N 6.879 126.948 119.914 0.258 0.000 2.350 211 V HA 0.351 4.468 4.120 -0.005 0.000 0.276 211 V C 0.404 176.674 176.094 0.294 0.000 1.028 211 V CA -0.586 61.842 62.300 0.213 0.000 0.860 211 V CB 1.520 33.471 31.823 0.212 0.000 0.990 211 V HN 0.492 nan 8.190 nan 0.000 0.453 212 L N 4.579 125.871 121.223 0.116 0.000 2.416 212 L HA 0.273 4.610 4.340 -0.005 0.000 0.272 212 L C 1.676 178.615 176.870 0.116 0.000 1.161 212 L CA -0.052 54.833 54.840 0.075 0.000 0.845 212 L CB 0.490 42.552 42.059 0.006 0.000 1.119 212 L HN 0.714 nan 8.230 nan 0.000 0.464 213 K N 2.598 122.901 120.400 -0.162 0.000 2.097 213 K HA -0.097 4.220 4.320 -0.005 0.000 0.205 213 K C 0.685 177.274 176.600 -0.019 0.000 1.050 213 K CA 1.000 57.102 56.287 -0.308 0.000 0.938 213 K CB 0.258 32.187 32.500 -0.951 0.000 0.718 213 K HN 0.637 nan 8.250 nan 0.000 0.442 214 E N 2.399 122.559 120.200 -0.067 0.000 2.130 214 E HA 0.165 4.512 4.350 -0.005 0.000 0.284 214 E C -2.383 174.241 176.600 0.040 0.000 1.018 214 E CA -2.575 53.815 56.400 -0.018 0.000 0.817 214 E CB 1.057 30.718 29.700 -0.065 0.000 1.078 214 E HN 0.144 nan 8.360 nan 0.000 0.396 215 P HA 0.195 nan 4.420 nan 0.000 0.278 215 P C -0.250 177.084 177.300 0.058 0.000 1.258 215 P CA -0.372 62.753 63.100 0.042 0.000 0.811 215 P CB 0.967 32.634 31.700 -0.054 0.000 1.063 216 I N -2.219 118.396 120.570 0.074 0.000 2.676 216 I HA 0.546 4.713 4.170 -0.005 0.000 0.309 216 I C -0.234 175.938 176.117 0.092 0.000 0.990 216 I CA -0.768 60.578 61.300 0.078 0.000 1.168 216 I CB 1.659 39.711 38.000 0.087 0.000 1.343 216 I HN 0.074 nan 8.210 nan 0.000 0.482 217 S N 3.252 118.997 115.700 0.075 0.000 2.525 217 S HA 0.721 5.188 4.470 -0.005 0.000 0.290 217 S C -0.256 174.374 174.600 0.050 0.000 1.152 217 S CA -0.670 57.570 58.200 0.067 0.000 1.072 217 S CB 1.790 65.021 63.200 0.051 0.000 1.027 217 S HN 0.670 nan 8.310 nan 0.000 0.500 218 V N -0.034 119.897 119.914 0.028 0.000 2.962 218 V HA 0.862 4.978 4.120 -0.005 0.000 0.313 218 V C 0.008 176.077 176.094 -0.041 0.000 1.099 218 V CA -1.161 61.127 62.300 -0.020 0.000 0.971 218 V CB 1.541 33.319 31.823 -0.074 0.000 1.028 218 V HN 0.877 nan 8.190 nan 0.000 0.430 219 S N 1.367 117.029 115.700 -0.063 0.000 2.632 219 S HA 0.307 4.773 4.470 -0.005 0.000 0.267 219 S C 1.389 175.934 174.600 -0.091 0.000 1.276 219 S CA 0.140 58.305 58.200 -0.059 0.000 0.998 219 S CB 1.210 64.380 63.200 -0.050 0.000 0.953 219 S HN 1.890 nan 8.310 nan 0.000 0.547 220 S N 0.846 116.506 115.700 -0.067 0.000 2.399 220 S HA -0.169 4.298 4.470 -0.005 0.000 0.231 220 S C 1.291 175.830 174.600 -0.101 0.000 1.022 220 S CA 1.185 59.341 58.200 -0.073 0.000 0.983 220 S CB -0.826 62.350 63.200 -0.040 0.000 0.803 220 S HN 0.802 nan 8.310 nan 0.000 0.480 221 E N 1.737 121.882 120.200 -0.091 0.000 2.110 221 E HA -0.092 4.255 4.350 -0.005 0.000 0.193 221 E C 2.361 178.870 176.600 -0.152 0.000 0.988 221 E CA 1.351 57.694 56.400 -0.096 0.000 0.804 221 E CB -0.363 29.296 29.700 -0.068 0.000 0.745 221 E HN 0.680 nan 8.360 nan 0.000 0.458 222 Q N 0.052 119.737 119.800 -0.192 0.000 2.046 222 Q HA -0.102 4.235 4.340 -0.005 0.000 0.200 222 Q C 2.255 177.925 176.000 -0.549 0.000 0.975 222 Q CA 1.498 57.119 55.803 -0.304 0.000 0.836 222 Q CB 0.009 28.582 28.738 -0.273 0.000 0.896 222 Q HN 0.201 nan 8.270 nan 0.000 0.428 223 V N 0.763 120.371 119.914 -0.511 0.000 2.515 223 V HA -0.212 3.905 4.120 -0.005 0.000 0.250 223 V C 2.102 177.967 176.094 -0.380 0.000 1.058 223 V CA 0.950 62.873 62.300 -0.629 0.000 1.064 223 V CB -0.424 31.204 31.823 -0.326 0.000 0.675 223 V HN 0.254 nan 8.190 nan 0.000 0.461 224 L N 0.005 121.094 121.223 -0.222 0.000 2.042 224 L HA -0.186 4.150 4.340 -0.005 0.000 0.210 224 L C 2.393 179.196 176.870 -0.112 0.000 1.076 224 L CA 1.878 56.649 54.840 -0.115 0.000 0.749 224 L CB -0.880 41.131 42.059 -0.081 0.000 0.893 224 L HN 0.235 nan 8.230 nan 0.000 0.432 225 K N -1.607 118.699 120.400 -0.155 0.000 2.103 225 K HA -0.152 4.165 4.320 -0.005 0.000 0.207 225 K C 1.931 178.494 176.600 -0.063 0.000 1.048 225 K CA 1.135 57.357 56.287 -0.108 0.000 0.930 225 K CB -0.306 32.124 32.500 -0.116 0.000 0.716 225 K HN 0.050 nan 8.250 nan 0.000 0.444 226 F N 1.109 120.797 119.950 -0.438 0.000 2.126 226 F HA -0.135 4.396 4.527 0.007 0.000 0.299 226 F C 1.772 177.318 175.800 -0.423 0.000 1.096 226 F CA 1.257 58.811 58.000 -0.743 0.000 1.255 226 F CB -0.629 37.506 39.000 -1.441 0.000 0.997 226 F HN -0.000 nan 8.300 nan 0.000 0.479 227 R N 0.170 120.668 120.500 -0.003 0.000 2.328 227 R HA -0.097 4.240 4.340 -0.005 0.000 0.207 227 R C 1.625 177.993 176.300 0.113 0.000 1.056 227 R CA 0.610 56.824 56.100 0.189 0.000 1.016 227 R CB -0.259 30.138 30.300 0.162 0.000 0.872 227 R HN 0.288 nan 8.270 nan 0.000 0.471 228 K N -0.038 120.383 120.400 0.036 0.000 2.426 228 K HA 0.058 4.375 4.320 -0.005 0.000 0.193 228 K C 0.110 176.710 176.600 -0.000 0.000 1.028 228 K CA -0.056 56.237 56.287 0.010 0.000 1.047 228 K CB 0.258 32.745 32.500 -0.022 0.000 0.821 228 K HN -0.063 nan 8.250 nan 0.000 0.513 229 L N 1.397 122.630 121.223 0.017 0.000 2.472 229 L HA 0.068 4.404 4.340 -0.005 0.000 0.260 229 L C -0.000 176.855 176.870 -0.025 0.000 1.209 229 L CA 0.491 55.333 54.840 0.003 0.000 0.817 229 L CB 0.335 42.439 42.059 0.074 0.000 1.106 229 L HN 0.083 nan 8.230 nan 0.000 0.479 230 N N 0.355 119.033 118.700 -0.036 0.000 2.269 230 N HA 0.272 5.009 4.740 -0.005 0.000 0.304 230 N C 0.028 175.534 175.510 -0.008 0.000 1.072 230 N CA -0.637 52.394 53.050 -0.033 0.000 0.802 230 N CB 1.521 40.019 38.487 0.018 0.000 1.348 230 N HN 0.329 nan 8.380 nan 0.000 0.484 231 F N 0.589 120.571 119.950 0.053 0.000 2.187 231 F HA -0.023 4.478 4.527 -0.043 0.000 0.295 231 F C 1.684 177.484 175.800 -0.000 0.000 1.091 231 F CA 0.315 58.333 58.000 0.031 0.000 1.308 231 F CB -0.248 38.772 39.000 0.034 0.000 1.030 231 F HN 0.503 nan 8.300 nan 0.000 0.487 232 N N 0.831 119.654 118.700 0.205 0.000 2.326 232 N HA 0.141 4.878 4.740 -0.005 0.000 0.239 232 N C 0.421 175.963 175.510 0.054 0.000 1.301 232 N CA 0.428 53.535 53.050 0.095 0.000 0.909 232 N CB 0.610 39.141 38.487 0.074 0.000 1.156 232 N HN 0.123 nan 8.380 nan 0.000 0.462 233 G N -0.845 107.971 108.800 0.026 0.000 2.502 233 G HA2 0.162 4.118 3.960 -0.005 0.000 0.305 233 G HA3 0.162 4.118 3.960 -0.005 0.000 0.305 233 G C -0.542 174.363 174.900 0.008 0.000 1.190 233 G CA -0.620 44.487 45.100 0.012 0.000 0.933 233 G HN 0.756 nan 8.290 nan 0.000 0.503 234 E N -0.741 119.460 120.200 0.001 0.000 2.452 234 E HA 0.333 4.680 4.350 -0.005 0.000 0.261 234 E C 1.336 177.936 176.600 -0.001 0.000 0.987 234 E CA 0.981 57.380 56.400 -0.001 0.000 0.926 234 E CB 0.101 29.797 29.700 -0.006 0.000 0.934 234 E HN 1.066 nan 8.360 nan 0.000 0.452 235 G N 3.385 112.185 108.800 0.000 0.000 2.179 235 G HA2 -0.288 3.668 3.960 -0.005 0.000 0.260 235 G HA3 -0.288 3.668 3.960 -0.005 0.000 0.260 235 G C -0.016 174.884 174.900 0.001 0.000 0.977 235 G CA 0.477 45.577 45.100 -0.000 0.000 0.641 235 G HN 0.587 nan 8.290 nan 0.000 0.533 236 E N 0.992 121.195 120.200 0.004 0.000 2.232 236 E HA 0.508 4.854 4.350 -0.005 0.000 0.264 236 E C -2.199 174.409 176.600 0.012 0.000 0.973 236 E CA -1.976 54.427 56.400 0.005 0.000 0.849 236 E CB 1.443 31.145 29.700 0.003 0.000 1.198 236 E HN 0.157 nan 8.360 nan 0.000 0.407 237 P HA -0.032 nan 4.420 nan 0.000 0.268 237 P C -0.761 176.561 177.300 0.036 0.000 1.205 237 P CA 0.170 63.282 63.100 0.021 0.000 0.771 237 P CB 0.543 32.254 31.700 0.018 0.000 0.858 238 E N 2.137 122.360 120.200 0.040 0.000 2.351 238 E HA 0.033 4.380 4.350 -0.005 0.000 0.266 238 E C -0.578 176.069 176.600 0.079 0.000 1.031 238 E CA -0.005 56.427 56.400 0.053 0.000 0.911 238 E CB 0.229 29.953 29.700 0.040 0.000 0.986 238 E HN 0.327 nan 8.360 nan 0.000 0.446 239 E N 4.775 125.046 120.200 0.117 0.000 2.220 239 E HA 0.230 4.577 4.350 -0.005 0.000 0.256 239 E C -0.657 176.049 176.600 0.176 0.000 0.881 239 E CA -0.501 56.013 56.400 0.190 0.000 0.766 239 E CB 1.313 31.185 29.700 0.286 0.000 1.187 239 E HN 0.483 nan 8.360 nan 0.000 0.419 240 L N 3.035 124.328 121.223 0.116 0.000 2.453 240 L HA 0.164 4.501 4.340 -0.005 0.000 0.272 240 L C 0.575 177.326 176.870 -0.197 0.000 1.182 240 L CA 0.170 55.019 54.840 0.015 0.000 0.858 240 L CB 0.315 42.410 42.059 0.060 0.000 1.120 240 L HN 0.541 nan 8.230 nan 0.000 0.474 241 M N 6.074 125.402 119.600 -0.454 0.000 2.557 241 M HA 0.333 4.810 4.480 -0.005 0.000 0.328 241 M C -0.806 175.287 176.300 -0.344 0.000 1.423 241 M CA -0.318 54.324 55.300 -1.096 0.000 1.418 241 M CB -0.085 32.099 32.600 -0.694 0.000 1.381 241 M HN 0.464 nan 8.290 nan 0.000 0.467 242 V N 0.967 120.721 119.914 -0.267 0.000 3.114 242 V HA 0.566 4.683 4.120 -0.005 0.000 0.308 242 V C -0.454 175.627 176.094 -0.022 0.000 1.168 242 V CA -0.963 61.322 62.300 -0.026 0.000 1.015 242 V CB 1.948 33.884 31.823 0.189 0.000 1.050 242 V HN 0.740 nan 8.190 nan 0.000 0.433 243 D N 2.107 122.523 120.400 0.026 0.000 2.699 243 D HA -0.152 4.485 4.640 -0.005 0.000 0.239 243 D C 0.240 176.302 176.300 -0.396 0.000 1.136 243 D CA 1.407 55.430 54.000 0.038 0.000 0.668 243 D CB -0.991 39.828 40.800 0.031 0.000 1.060 243 D HN 1.065 nan 8.370 nan 0.000 0.429 244 N N 0.475 118.885 118.700 -0.482 0.000 3.052 244 N HA 0.085 4.822 4.740 -0.005 0.000 0.302 244 N C -0.119 175.049 175.510 -0.571 0.000 1.332 244 N CA -0.535 51.832 53.050 -1.138 0.000 1.129 244 N CB -0.479 37.574 38.487 -0.723 0.000 1.436 244 N HN 0.461 nan 8.380 nan 0.000 0.536 245 W N -0.578 120.555 121.300 -0.279 0.000 2.844 245 W HA 0.532 5.188 4.660 -0.006 0.000 0.340 245 W C -0.630 176.033 176.519 0.239 0.000 1.093 245 W CA -1.058 56.349 57.345 0.104 0.000 1.212 245 W CB 0.813 30.320 29.460 0.077 0.000 1.422 245 W HN -0.111 nan 8.180 nan 0.000 0.515 246 R N 3.915 124.682 120.500 0.446 0.000 2.368 246 R HA 0.420 4.757 4.340 -0.005 0.000 0.302 246 R C -2.119 174.344 176.300 0.271 0.000 1.002 246 R CA -1.486 54.749 56.100 0.225 0.000 0.929 246 R CB 1.496 31.933 30.300 0.228 0.000 1.073 246 R HN 0.171 nan 8.270 nan 0.000 0.464 247 P HA 0.058 nan 4.420 nan 0.000 0.272 247 P C -0.914 176.428 177.300 0.071 0.000 1.230 247 P CA -0.274 62.952 63.100 0.211 0.000 0.788 247 P CB 0.734 32.495 31.700 0.102 0.000 0.949 248 A N 2.534 125.379 122.820 0.041 0.000 2.531 248 A HA 0.085 4.402 4.320 -0.005 0.000 0.236 248 A C 0.493 178.050 177.584 -0.045 0.000 1.062 248 A CA 0.271 52.281 52.037 -0.045 0.000 0.760 248 A CB -0.408 18.557 19.000 -0.058 0.000 0.995 248 A HN 0.455 nan 8.150 nan 0.000 0.501 249 Q N 1.545 121.308 119.800 -0.062 0.000 2.248 249 Q HA 0.495 4.832 4.340 -0.005 0.000 0.263 249 Q C -2.433 173.538 176.000 -0.049 0.000 1.007 249 Q CA -2.046 53.733 55.803 -0.040 0.000 0.877 249 Q CB 1.026 29.755 28.738 -0.014 0.000 1.315 249 Q HN 0.632 nan 8.270 nan 0.000 0.454 250 P HA -0.006 nan 4.420 nan 0.000 0.268 250 P C 0.505 177.786 177.300 -0.032 0.000 1.205 250 P CA -0.198 62.880 63.100 -0.036 0.000 0.771 250 P CB 0.882 32.567 31.700 -0.025 0.000 0.858 251 L N 3.250 124.444 121.223 -0.049 0.000 2.141 251 L HA -0.102 4.234 4.340 -0.005 0.000 0.209 251 L C 1.440 178.308 176.870 -0.004 0.000 1.094 251 L CA 1.510 56.322 54.840 -0.048 0.000 0.763 251 L CB -0.896 41.116 42.059 -0.079 0.000 0.908 251 L HN 0.545 nan 8.230 nan 0.000 0.437 252 K N -0.419 119.979 120.400 -0.004 0.000 1.844 252 K HA -0.295 4.022 4.320 -0.005 0.000 0.160 252 K C 0.227 176.837 176.600 0.016 0.000 1.448 252 K CA 1.735 58.027 56.287 0.009 0.000 0.446 252 K CB -1.418 31.095 32.500 0.021 0.000 0.635 252 K HN 0.556 nan 8.250 nan 0.000 0.848 253 N N 2.876 121.593 118.700 0.028 0.000 3.331 253 N HA 0.135 4.872 4.740 -0.005 0.000 0.303 253 N C -0.593 174.946 175.510 0.048 0.000 1.326 253 N CA 0.134 53.203 53.050 0.032 0.000 1.207 253 N CB 0.294 38.798 38.487 0.029 0.000 1.477 253 N HN 0.246 nan 8.380 nan 0.000 0.541 254 R N 0.157 120.687 120.500 0.050 0.000 2.771 254 R HA 0.309 4.646 4.340 -0.005 0.000 0.274 254 R C -1.207 175.128 176.300 0.058 0.000 0.987 254 R CA -0.804 55.342 56.100 0.078 0.000 0.908 254 R CB 1.950 32.325 30.300 0.125 0.000 1.213 254 R HN 0.275 nan 8.270 nan 0.000 0.468 255 Q N 1.918 121.766 119.800 0.081 0.000 2.340 255 Q HA 0.452 4.789 4.340 -0.005 0.000 0.268 255 Q C -1.359 174.703 176.000 0.104 0.000 1.031 255 Q CA -0.460 55.382 55.803 0.064 0.000 0.804 255 Q CB 1.574 30.345 28.738 0.056 0.000 1.286 255 Q HN 0.553 nan 8.270 nan 0.000 0.448 256 I N 4.352 124.967 120.570 0.074 0.000 2.342 256 I HA 0.331 4.498 4.170 -0.005 0.000 0.291 256 I C -0.063 176.143 176.117 0.149 0.000 1.010 256 I CA -0.681 60.697 61.300 0.129 0.000 1.308 256 I CB 0.965 38.973 38.000 0.013 0.000 1.400 256 I HN 0.487 nan 8.210 nan 0.000 0.488 257 K N 5.436 125.957 120.400 0.201 0.000 2.118 257 K HA 0.791 5.108 4.320 -0.005 0.000 0.254 257 K C -0.690 176.019 176.600 0.182 0.000 0.961 257 K CA -0.721 55.649 56.287 0.139 0.000 0.876 257 K CB 2.365 34.920 32.500 0.091 0.000 1.077 257 K HN 0.621 nan 8.250 nan 0.000 0.440 258 A N 0.665 123.506 122.820 0.035 0.000 2.350 258 A HA 0.322 4.639 4.320 -0.005 0.000 0.324 258 A C 0.664 178.082 177.584 -0.277 0.000 1.118 258 A CA -0.642 51.288 52.037 -0.179 0.000 0.783 258 A CB 1.000 19.726 19.000 -0.456 0.000 1.236 258 A HN 0.756 nan 8.150 nan 0.000 0.457 259 S N 0.534 115.975 115.700 -0.432 0.000 2.575 259 S HA 0.344 4.810 4.470 -0.005 0.000 0.215 259 S C 0.118 174.747 174.600 0.048 0.000 0.966 259 S CA 0.199 58.179 58.200 -0.366 0.000 0.911 259 S CB -0.759 61.843 63.200 -0.996 0.000 0.780 259 S HN 1.144 nan 8.310 nan 0.000 0.514 260 F N -0.333 119.594 119.950 -0.039 0.000 2.629 260 F HA 0.941 5.464 4.527 -0.006 0.000 0.316 260 F C -0.613 175.004 175.800 -0.305 0.000 1.081 260 F CA -1.649 56.264 58.000 -0.146 0.000 0.954 260 F CB 0.944 39.802 39.000 -0.237 0.000 1.337 260 F HN -0.114 nan 8.300 nan 0.000 0.474 261 K N 0.000 120.091 120.400 -0.515 0.000 2.780 261 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 261 K CA 0.000 55.947 56.287 -0.568 0.000 0.838 261 K CB 0.000 31.996 32.500 -0.840 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543