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 1kwr_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.397 175.328 0.115 0.000 0.993 3 H CA 0.000 56.064 56.048 0.027 0.000 1.023 3 H CB 0.000 29.773 29.762 0.017 0.000 1.292 4 H N 1.338 120.564 119.070 0.261 0.000 2.495 4 H HA 0.124 4.643 4.556 -0.062 0.000 0.350 4 H C -0.202 175.213 175.328 0.145 0.000 1.202 4 H CA -0.295 55.864 56.048 0.186 0.000 1.322 4 H CB 0.199 30.059 29.762 0.163 0.000 1.544 4 H HN 0.529 nan 8.280 nan 0.000 0.565 5 W N 2.022 123.327 121.300 0.008 0.000 2.317 5 W HA 0.359 5.005 4.660 -0.023 0.000 0.350 5 W C -0.435 176.013 176.519 -0.119 0.000 1.258 5 W CA 0.301 57.572 57.345 -0.123 0.000 1.336 5 W CB -0.621 28.455 29.460 -0.640 0.000 1.201 5 W HN 0.675 nan 8.180 nan 0.000 0.599 6 G N 1.159 110.087 108.800 0.214 0.000 2.450 6 G HA2 0.337 4.261 3.960 -0.061 0.000 0.273 6 G HA3 0.337 4.261 3.960 -0.061 0.000 0.273 6 G C -1.869 172.972 174.900 -0.098 0.000 1.221 6 G CA -0.717 44.306 45.100 -0.129 0.000 0.900 6 G HN 0.497 nan 8.290 nan 0.000 0.483 7 Y N 0.833 121.093 120.300 -0.065 0.000 2.707 7 Y HA 0.483 4.989 4.550 -0.074 0.000 0.249 7 Y C 1.466 177.285 175.900 -0.135 0.000 1.166 7 Y CA -0.093 57.970 58.100 -0.063 0.000 1.184 7 Y CB 1.121 39.539 38.460 -0.070 0.000 1.240 7 Y HN 0.689 nan 8.280 nan 0.000 0.547 8 G N 0.093 108.873 108.800 -0.034 0.000 2.562 8 G HA2 0.156 4.079 3.960 -0.061 0.000 0.275 8 G HA3 0.156 4.079 3.960 -0.061 0.000 0.275 8 G C 0.825 175.700 174.900 -0.042 0.000 1.196 8 G CA -0.355 44.724 45.100 -0.036 0.000 0.908 8 G HN 0.111 nan 8.290 nan 0.000 0.524 9 K N -0.697 119.659 120.400 -0.073 0.000 2.103 9 K HA -0.139 4.144 4.320 -0.061 0.000 0.207 9 K C 1.787 178.231 176.600 -0.259 0.000 1.048 9 K CA 1.806 57.989 56.287 -0.174 0.000 0.930 9 K CB -0.376 31.965 32.500 -0.265 0.000 0.716 9 K HN 0.661 nan 8.250 nan 0.000 0.444 10 H N -1.226 117.802 119.070 -0.070 0.000 2.551 10 H HA 0.184 4.702 4.556 -0.064 0.000 0.271 10 H C 0.023 175.040 175.328 -0.517 0.000 0.984 10 H CA 0.584 56.468 56.048 -0.275 0.000 1.164 10 H CB 0.277 29.948 29.762 -0.151 0.000 1.437 10 H HN 0.384 nan 8.280 nan 0.000 0.550 11 N N -0.838 117.770 118.700 -0.153 0.000 2.193 11 N HA 0.076 4.780 4.740 -0.061 0.000 0.236 11 N C 0.602 176.229 175.510 0.195 0.000 1.347 11 N CA 0.174 53.227 53.050 0.005 0.000 0.812 11 N CB -0.183 38.356 38.487 0.088 0.000 1.297 11 N HN 0.137 nan 8.380 nan 0.000 0.499 12 G N 1.506 110.363 108.800 0.094 0.000 2.611 12 G HA2 0.294 4.217 3.960 -0.061 0.000 0.273 12 G HA3 0.294 4.217 3.960 -0.061 0.000 0.273 12 G C -1.453 173.104 174.900 -0.571 0.000 1.305 12 G CA -1.009 44.024 45.100 -0.111 0.000 1.010 12 G HN -0.085 nan 8.290 nan 0.000 0.509 13 P HA -0.148 nan 4.420 nan 0.000 0.218 13 P C 1.554 178.379 177.300 -0.791 0.000 1.150 13 P CA 1.190 63.232 63.100 -1.764 0.000 0.841 13 P CB 0.240 31.229 31.700 -1.185 0.000 0.784 14 E N -1.992 117.947 120.200 -0.435 0.000 2.418 14 E HA -0.141 4.172 4.350 -0.061 0.000 0.197 14 E C 1.577 178.097 176.600 -0.133 0.000 1.026 14 E CA 0.943 57.186 56.400 -0.262 0.000 0.862 14 E CB -0.604 28.921 29.700 -0.291 0.000 0.799 14 E HN 0.558 nan 8.360 nan 0.000 0.518 15 H N -2.034 117.032 119.070 -0.007 0.000 2.654 15 H HA 0.012 4.532 4.556 -0.060 0.000 0.264 15 H C 1.301 176.753 175.328 0.206 0.000 0.954 15 H CA -0.030 56.084 56.048 0.109 0.000 1.199 15 H CB 0.141 29.971 29.762 0.113 0.000 1.446 15 H HN 0.197 nan 8.280 nan 0.000 0.516 16 W N 2.015 123.426 121.300 0.184 0.000 2.331 16 W HA -0.180 4.443 4.660 -0.061 0.000 0.291 16 W C 2.399 179.025 176.519 0.178 0.000 1.214 16 W CA 1.524 58.964 57.345 0.158 0.000 1.228 16 W CB -1.300 28.174 29.460 0.023 0.000 1.135 16 W HN 0.585 nan 8.180 nan 0.000 0.537 17 H N -1.068 118.188 119.070 0.310 0.000 2.518 17 H HA 0.003 4.522 4.556 -0.061 0.000 0.289 17 H C 1.763 177.176 175.328 0.142 0.000 1.051 17 H CA 1.706 57.871 56.048 0.194 0.000 1.280 17 H CB -0.530 29.294 29.762 0.104 0.000 1.380 17 H HN 0.050 nan 8.280 nan 0.000 0.566 18 K N 0.076 120.241 120.400 -0.391 0.000 2.116 18 K HA -0.066 4.218 4.320 -0.061 0.000 0.203 18 K C 1.052 177.569 176.600 -0.139 0.000 1.052 18 K CA 1.310 57.426 56.287 -0.284 0.000 0.952 18 K CB 0.281 32.623 32.500 -0.263 0.000 0.729 18 K HN 0.447 nan 8.250 nan 0.000 0.446 19 D N -0.795 119.538 120.400 -0.112 0.000 2.388 19 D HA 0.046 4.650 4.640 -0.061 0.000 0.208 19 D C -0.329 175.517 176.300 -0.756 0.000 1.035 19 D CA 0.606 54.370 54.000 -0.393 0.000 0.875 19 D CB 0.549 41.115 40.800 -0.391 0.000 0.984 19 D HN 0.035 nan 8.370 nan 0.000 0.508 20 F N 0.320 120.281 119.950 0.019 0.000 2.564 20 F HA 0.309 4.799 4.527 -0.061 0.000 0.361 20 F C -1.932 173.898 175.800 0.051 0.000 1.161 20 F CA -1.904 56.100 58.000 0.006 0.000 1.198 20 F CB 1.855 40.819 39.000 -0.060 0.000 1.424 20 F HN -0.260 nan 8.300 nan 0.000 0.517 21 P HA -0.186 nan 4.420 nan 0.000 0.222 21 P C 1.866 179.246 177.300 0.133 0.000 1.142 21 P CA 1.275 64.450 63.100 0.125 0.000 0.788 21 P CB 0.294 32.031 31.700 0.062 0.000 0.767 22 I N -1.432 119.221 120.570 0.139 0.000 3.176 22 I HA -0.131 4.002 4.170 -0.061 0.000 0.275 22 I C 1.723 177.912 176.117 0.120 0.000 1.298 22 I CA 0.317 61.684 61.300 0.111 0.000 1.445 22 I CB -0.090 37.967 38.000 0.095 0.000 1.075 22 I HN -0.079 nan 8.210 nan 0.000 0.482 23 A N 0.535 123.457 122.820 0.170 0.000 2.019 23 A HA -0.163 4.120 4.320 -0.061 0.000 0.219 23 A C 1.710 179.361 177.584 0.111 0.000 1.164 23 A CA 1.204 53.347 52.037 0.176 0.000 0.644 23 A CB -0.233 18.934 19.000 0.279 0.000 0.805 23 A HN 0.424 nan 8.150 nan 0.000 0.449 24 K N 0.235 120.690 120.400 0.090 0.000 3.095 24 K HA 0.308 4.591 4.320 -0.061 0.000 0.220 24 K C 0.706 177.330 176.600 0.040 0.000 1.216 24 K CA -0.001 56.309 56.287 0.038 0.000 1.167 24 K CB 0.640 33.144 32.500 0.006 0.000 1.199 24 K HN 0.369 nan 8.250 nan 0.000 0.458 25 G N 0.535 109.366 108.800 0.053 0.000 2.509 25 G HA2 0.026 3.949 3.960 -0.061 0.000 0.269 25 G HA3 0.026 3.949 3.960 -0.061 0.000 0.269 25 G C 0.514 175.440 174.900 0.043 0.000 1.416 25 G CA -0.268 44.861 45.100 0.049 0.000 1.052 25 G HN 0.118 nan 8.290 nan 0.000 0.542 26 E N -0.517 119.712 120.200 0.048 0.000 2.307 26 E HA 0.014 4.327 4.350 -0.061 0.000 0.195 26 E C 1.154 177.796 176.600 0.069 0.000 0.975 26 E CA 0.333 56.763 56.400 0.049 0.000 0.878 26 E CB 0.372 30.099 29.700 0.044 0.000 0.845 26 E HN 0.605 nan 8.360 nan 0.000 0.488 27 R N 1.069 121.621 120.500 0.086 0.000 2.748 27 R HA 0.329 4.632 4.340 -0.061 0.000 0.283 27 R C -0.134 176.253 176.300 0.145 0.000 1.507 27 R CA -0.399 55.778 56.100 0.128 0.000 1.666 27 R CB 0.537 30.917 30.300 0.132 0.000 1.237 27 R HN -0.234 nan 8.270 nan 0.000 0.633 28 Q N 0.974 120.849 119.800 0.124 0.000 2.222 28 Q HA 0.426 4.729 4.340 -0.061 0.000 0.252 28 Q C -0.502 175.574 176.000 0.127 0.000 0.926 28 Q CA -0.324 55.550 55.803 0.117 0.000 0.899 28 Q CB 2.352 31.137 28.738 0.077 0.000 1.250 28 Q HN 0.418 nan 8.270 nan 0.000 0.441 29 S N 2.298 118.070 115.700 0.120 0.000 2.638 29 S HA 0.689 5.123 4.470 -0.061 0.000 0.302 29 S C -2.354 172.209 174.600 -0.062 0.000 1.096 29 S CA -1.128 57.079 58.200 0.012 0.000 0.953 29 S CB 2.041 65.254 63.200 0.022 0.000 1.107 29 S HN 0.458 nan 8.310 nan 0.000 0.503 30 P HA 0.545 nan 4.420 nan 0.000 0.281 30 P C -1.026 176.043 177.300 -0.385 0.000 1.281 30 P CA -0.466 62.255 63.100 -0.631 0.000 0.811 30 P CB 0.846 32.022 31.700 -0.873 0.000 1.154 31 V N -3.853 115.797 119.914 -0.440 0.000 3.167 31 V HA 0.582 4.666 4.120 -0.061 0.000 0.310 31 V C -0.860 175.110 176.094 -0.207 0.000 1.207 31 V CA -1.085 61.045 62.300 -0.283 0.000 1.059 31 V CB 1.454 33.050 31.823 -0.378 0.000 1.079 31 V HN 0.455 nan 8.190 nan 0.000 0.446 32 D N 0.732 121.029 120.400 -0.172 0.000 2.249 32 D HA 0.421 5.025 4.640 -0.061 0.000 0.246 32 D C -0.329 175.854 176.300 -0.195 0.000 1.114 32 D CA -0.247 53.670 54.000 -0.137 0.000 0.854 32 D CB 0.855 41.589 40.800 -0.110 0.000 1.132 32 D HN 0.654 nan 8.370 nan 0.000 0.461 33 I N 3.329 123.763 120.570 -0.227 0.000 2.301 33 I HA 0.123 4.257 4.170 -0.061 0.000 0.292 33 I C 0.020 175.932 176.117 -0.343 0.000 1.046 33 I CA -0.571 60.501 61.300 -0.379 0.000 1.282 33 I CB 0.951 38.564 38.000 -0.645 0.000 1.409 33 I HN 0.384 nan 8.210 nan 0.000 0.484 34 D N 5.304 125.555 120.400 -0.248 0.000 2.411 34 D HA 0.047 4.650 4.640 -0.061 0.000 0.225 34 D C 1.508 177.721 176.300 -0.146 0.000 1.156 34 D CA -0.281 53.633 54.000 -0.143 0.000 0.874 34 D CB 1.102 41.862 40.800 -0.067 0.000 1.034 34 D HN 0.671 nan 8.370 nan 0.000 0.502 35 T N 1.263 115.714 114.554 -0.170 0.000 2.737 35 T HA -0.258 4.055 4.350 -0.061 0.000 0.269 35 T C 1.512 176.124 174.700 -0.147 0.000 1.040 35 T CA 1.197 63.227 62.100 -0.116 0.000 1.142 35 T CB -0.350 68.455 68.868 -0.105 0.000 0.861 35 T HN 0.507 nan 8.240 nan 0.000 0.456 36 H N 0.278 119.372 119.070 0.040 0.000 2.502 36 H HA 0.150 4.670 4.556 -0.061 0.000 0.283 36 H C 1.906 177.245 175.328 0.018 0.000 1.015 36 H CA 1.376 57.444 56.048 0.033 0.000 1.298 36 H CB -0.091 29.683 29.762 0.020 0.000 1.411 36 H HN 0.422 nan 8.280 nan 0.000 0.556 37 T N 0.386 114.994 114.554 0.090 0.000 3.060 37 T HA 0.264 4.578 4.350 -0.061 0.000 0.249 37 T C 0.951 175.666 174.700 0.026 0.000 1.079 37 T CA 0.054 62.182 62.100 0.047 0.000 1.013 37 T CB 0.021 68.903 68.868 0.022 0.000 0.975 37 T HN 0.299 nan 8.240 nan 0.000 0.518 38 A N 1.938 124.771 122.820 0.022 0.000 2.440 38 A HA 0.463 4.746 4.320 -0.061 0.000 0.251 38 A C 0.423 178.037 177.584 0.050 0.000 1.089 38 A CA -0.203 51.860 52.037 0.044 0.000 0.779 38 A CB 0.312 19.370 19.000 0.097 0.000 1.022 38 A HN -0.001 nan 8.150 nan 0.000 0.492 39 K N 1.954 122.383 120.400 0.049 0.000 2.227 39 K HA 0.184 4.467 4.320 -0.061 0.000 0.280 39 K C -1.186 175.430 176.600 0.026 0.000 1.041 39 K CA -0.375 55.935 56.287 0.039 0.000 0.905 39 K CB 0.638 33.153 32.500 0.025 0.000 1.068 39 K HN 0.649 nan 8.250 nan 0.000 0.470 40 Y N 3.267 123.512 120.300 -0.091 0.000 2.496 40 Y HA 0.083 4.596 4.550 -0.062 0.000 0.334 40 Y C -0.423 175.426 175.900 -0.085 0.000 1.080 40 Y CA -0.329 57.688 58.100 -0.139 0.000 1.355 40 Y CB 0.479 38.859 38.460 -0.134 0.000 1.193 40 Y HN 0.460 nan 8.280 nan 0.000 0.523 41 D N 9.102 129.118 120.400 -0.640 0.000 2.453 41 D HA 0.290 4.893 4.640 -0.061 0.000 0.238 41 D C -2.080 173.772 176.300 -0.747 0.000 1.088 41 D CA -2.441 51.228 54.000 -0.551 0.000 0.854 41 D CB 1.734 42.392 40.800 -0.236 0.000 1.076 41 D HN 0.384 nan 8.370 nan 0.000 0.533 42 P HA -0.066 nan 4.420 nan 0.000 0.233 42 P C 0.789 177.969 177.300 -0.201 0.000 1.167 42 P CA 0.409 63.225 63.100 -0.473 0.000 0.770 42 P CB 0.244 31.780 31.700 -0.273 0.000 0.837 43 S N -1.215 114.382 115.700 -0.172 0.000 2.631 43 S HA 0.120 4.554 4.470 -0.061 0.000 0.217 43 S C 0.688 175.256 174.600 -0.053 0.000 0.958 43 S CA -0.435 57.715 58.200 -0.084 0.000 0.920 43 S CB -0.930 62.232 63.200 -0.063 0.000 0.776 43 S HN 0.034 nan 8.310 nan 0.000 0.517 44 L N 2.338 123.518 121.223 -0.071 0.000 2.290 44 L HA 0.403 4.706 4.340 -0.061 0.000 0.284 44 L C 0.263 177.155 176.870 0.038 0.000 1.078 44 L CA -0.519 54.325 54.840 0.006 0.000 0.815 44 L CB 1.113 43.171 42.059 -0.001 0.000 1.162 44 L HN 0.159 nan 8.230 nan 0.000 0.435 45 K N 3.936 124.378 120.400 0.069 0.000 2.107 45 K HA 0.392 4.675 4.320 -0.061 0.000 0.251 45 K C -2.318 174.353 176.600 0.118 0.000 1.012 45 K CA -1.634 54.689 56.287 0.061 0.000 0.920 45 K CB 0.349 32.867 32.500 0.031 0.000 1.033 45 K HN 0.270 nan 8.250 nan 0.000 0.478 46 P HA 0.023 nan 4.420 nan 0.000 0.272 46 P C -0.798 176.542 177.300 0.065 0.000 1.240 46 P CA -0.490 62.679 63.100 0.115 0.000 0.791 46 P CB 0.423 32.153 31.700 0.051 0.000 0.978 47 L N 0.942 122.192 121.223 0.045 0.000 2.418 47 L HA 0.402 4.705 4.340 -0.061 0.000 0.265 47 L C 0.374 177.179 176.870 -0.109 0.000 1.143 47 L CA 0.571 55.345 54.840 -0.111 0.000 0.809 47 L CB 0.623 42.570 42.059 -0.187 0.000 1.124 47 L HN 0.223 nan 8.230 nan 0.000 0.456 48 S N 2.225 117.834 115.700 -0.151 0.000 2.745 48 S HA 0.561 4.994 4.470 -0.061 0.000 0.283 48 S C -1.199 173.282 174.600 -0.199 0.000 1.170 48 S CA -0.574 57.543 58.200 -0.139 0.000 1.119 48 S CB 0.541 63.684 63.200 -0.095 0.000 1.035 48 S HN 0.277 nan 8.310 nan 0.000 0.483 49 V N 4.854 124.612 119.914 -0.259 0.000 2.333 49 V HA 0.459 4.542 4.120 -0.061 0.000 0.274 49 V C -0.102 175.776 176.094 -0.360 0.000 1.028 49 V CA -0.484 61.551 62.300 -0.441 0.000 0.851 49 V CB 1.396 32.849 31.823 -0.615 0.000 1.000 49 V HN 0.852 nan 8.190 nan 0.000 0.456 50 S N 5.385 120.952 115.700 -0.220 0.000 2.426 50 S HA 0.434 4.867 4.470 -0.061 0.000 0.236 50 S C -0.270 174.449 174.600 0.198 0.000 1.368 50 S CA -0.406 57.773 58.200 -0.035 0.000 1.154 50 S CB 0.123 63.324 63.200 0.002 0.000 1.037 50 S HN 0.645 nan 8.310 nan 0.000 0.481 51 Y N 1.780 122.076 120.300 -0.007 0.000 2.555 51 Y HA 0.125 4.640 4.550 -0.059 0.000 0.259 51 Y C 1.744 177.655 175.900 0.019 0.000 1.179 51 Y CA -1.539 56.564 58.100 0.006 0.000 1.230 51 Y CB -0.361 38.100 38.460 0.001 0.000 1.146 51 Y HN 0.586 nan 8.280 nan 0.000 0.526 52 D N -0.828 119.665 120.400 0.155 0.000 2.264 52 D HA -0.149 4.454 4.640 -0.061 0.000 0.208 52 D C 0.825 177.174 176.300 0.080 0.000 0.966 52 D CA 0.986 55.041 54.000 0.092 0.000 0.864 52 D CB 0.199 41.031 40.800 0.053 0.000 0.933 52 D HN 0.200 nan 8.370 nan 0.000 0.499 53 Q N 0.195 120.050 119.800 0.091 0.000 2.175 53 Q HA 0.382 4.685 4.340 -0.061 0.000 0.225 53 Q C -0.115 175.943 176.000 0.096 0.000 0.837 53 Q CA -0.366 55.483 55.803 0.077 0.000 1.032 53 Q CB 0.949 29.724 28.738 0.062 0.000 1.137 53 Q HN 0.339 nan 8.270 nan 0.000 0.483 54 A N 0.917 123.809 122.820 0.119 0.000 2.540 54 A HA 0.289 4.572 4.320 -0.061 0.000 0.239 54 A C 0.030 177.745 177.584 0.218 0.000 1.061 54 A CA 0.562 52.702 52.037 0.172 0.000 0.758 54 A CB 0.217 19.311 19.000 0.158 0.000 0.991 54 A HN 0.103 nan 8.150 nan 0.000 0.502 55 T N 2.587 117.313 114.554 0.286 0.000 2.934 55 T HA 0.444 4.757 4.350 -0.061 0.000 0.328 55 T C 0.111 174.836 174.700 0.042 0.000 1.068 55 T CA -0.166 62.024 62.100 0.150 0.000 1.018 55 T CB 0.594 69.520 68.868 0.097 0.000 1.009 55 T HN 0.897 nan 8.240 nan 0.000 0.471 56 S N 3.162 118.751 115.700 -0.185 0.000 2.584 56 S HA 0.563 4.997 4.470 -0.061 0.000 0.273 56 S C 0.781 175.223 174.600 -0.263 0.000 1.311 56 S CA -0.852 56.996 58.200 -0.587 0.000 1.034 56 S CB 0.941 63.840 63.200 -0.503 0.000 0.939 56 S HN 0.600 nan 8.310 nan 0.000 0.513 57 L N 0.478 121.561 121.223 -0.233 0.000 2.694 57 L HA 0.495 4.798 4.340 -0.061 0.000 0.228 57 L C 1.057 177.899 176.870 -0.047 0.000 1.048 57 L CA -0.094 54.686 54.840 -0.099 0.000 0.887 57 L CB 0.175 42.197 42.059 -0.062 0.000 1.265 57 L HN 0.703 nan 8.230 nan 0.000 0.492 58 R N 0.117 120.582 120.500 -0.059 0.000 2.710 58 R HA 0.573 4.876 4.340 -0.061 0.000 0.270 58 R C -2.086 174.176 176.300 -0.065 0.000 1.021 58 R CA -0.586 55.502 56.100 -0.020 0.000 0.889 58 R CB 2.845 33.122 30.300 -0.038 0.000 1.243 58 R HN -0.016 nan 8.270 nan 0.000 0.464 59 I N 3.611 124.124 120.570 -0.094 0.000 2.465 59 I HA 0.491 4.624 4.170 -0.061 0.000 0.291 59 I C -1.775 174.265 176.117 -0.129 0.000 1.014 59 I CA -1.057 60.117 61.300 -0.209 0.000 1.093 59 I CB 1.737 39.449 38.000 -0.481 0.000 1.267 59 I HN 0.598 nan 8.210 nan 0.000 0.431 60 L N 7.803 128.979 121.223 -0.078 0.000 2.409 60 L HA 0.551 4.854 4.340 -0.061 0.000 0.262 60 L C -1.362 175.516 176.870 0.012 0.000 0.992 60 L CA -0.345 54.470 54.840 -0.041 0.000 0.817 60 L CB 1.922 43.960 42.059 -0.036 0.000 1.350 60 L HN 0.602 nan 8.230 nan 0.000 0.411 61 N N 2.370 121.067 118.700 -0.005 0.000 2.485 61 N HA 0.188 4.891 4.740 -0.061 0.000 0.243 61 N C -0.320 175.180 175.510 -0.017 0.000 0.987 61 N CA -0.332 52.730 53.050 0.020 0.000 0.940 61 N CB 0.710 39.190 38.487 -0.012 0.000 1.122 61 N HN 0.770 nan 8.380 nan 0.000 0.509 62 N N 3.090 121.780 118.700 -0.018 0.000 2.322 62 N HA 0.141 4.844 4.740 -0.061 0.000 0.194 62 N C 1.098 176.453 175.510 -0.259 0.000 1.126 62 N CA 0.497 53.507 53.050 -0.067 0.000 0.845 62 N CB 0.085 38.580 38.487 0.013 0.000 0.976 62 N HN 0.657 nan 8.380 nan 0.000 0.475 63 G N -0.386 108.264 108.800 -0.249 0.000 2.234 63 G HA2 -0.311 3.612 3.960 -0.061 0.000 0.235 63 G HA3 -0.311 3.612 3.960 -0.061 0.000 0.235 63 G C 0.640 175.277 174.900 -0.438 0.000 0.997 63 G CA 0.460 45.322 45.100 -0.397 0.000 0.623 63 G HN 0.611 nan 8.290 nan 0.000 0.514 64 H N -0.058 119.108 119.070 0.159 0.000 3.091 64 H HA 0.710 5.273 4.556 0.012 0.000 0.249 64 H C 1.054 176.494 175.328 0.187 0.000 0.985 64 H CA 0.946 57.159 56.048 0.275 0.000 1.177 64 H CB 0.977 30.868 29.762 0.215 0.000 1.456 64 H HN 1.107 nan 8.280 nan 0.000 0.467 65 A N 0.574 123.488 122.820 0.156 0.000 2.438 65 A HA 0.461 4.744 4.320 -0.061 0.000 0.301 65 A C -1.881 175.800 177.584 0.162 0.000 1.101 65 A CA -0.848 51.272 52.037 0.137 0.000 0.621 65 A CB 0.180 19.187 19.000 0.012 0.000 1.350 65 A HN 0.209 nan 8.150 nan 0.000 0.496 66 F N 0.455 120.485 119.950 0.133 0.000 2.467 66 F HA 0.759 5.236 4.527 -0.083 0.000 0.336 66 F C -0.467 175.339 175.800 0.010 0.000 1.123 66 F CA -0.776 57.220 58.000 -0.006 0.000 0.964 66 F CB 0.994 39.918 39.000 -0.127 0.000 1.136 66 F HN 0.510 nan 8.300 nan 0.000 0.447 67 N N 2.145 120.877 118.700 0.053 0.000 2.417 67 N HA 0.648 5.351 4.740 -0.061 0.000 0.300 67 N C -1.605 173.831 175.510 -0.123 0.000 1.102 67 N CA -1.134 51.891 53.050 -0.041 0.000 0.886 67 N CB 2.617 41.078 38.487 -0.042 0.000 1.203 67 N HN 0.459 nan 8.380 nan 0.000 0.496 68 V N 1.588 121.302 119.914 -0.334 0.000 2.357 68 V HA 0.216 4.300 4.120 -0.061 0.000 0.284 68 V C -0.230 175.707 176.094 -0.263 0.000 1.018 68 V CA -0.578 61.444 62.300 -0.463 0.000 0.841 68 V CB 0.918 32.145 31.823 -0.994 0.000 0.991 68 V HN 0.669 nan 8.190 nan 0.000 0.437 69 E N 3.867 123.955 120.200 -0.187 0.000 2.283 69 E HA 0.646 4.960 4.350 -0.061 0.000 0.271 69 E C -1.365 175.139 176.600 -0.160 0.000 1.031 69 E CA -0.369 56.007 56.400 -0.039 0.000 0.868 69 E CB 1.672 31.348 29.700 -0.039 0.000 1.094 69 E HN 0.478 nan 8.360 nan 0.000 0.401 70 F N 0.281 120.228 119.950 -0.004 0.000 2.593 70 F HA 0.180 4.670 4.527 -0.062 0.000 0.320 70 F C 0.018 175.842 175.800 0.040 0.000 1.060 70 F CA -1.182 56.832 58.000 0.024 0.000 0.940 70 F CB 1.313 40.320 39.000 0.011 0.000 1.268 70 F HN 0.306 nan 8.300 nan 0.000 0.475 71 D N 1.199 121.727 120.400 0.214 0.000 2.338 71 D HA 0.115 4.718 4.640 -0.061 0.000 0.255 71 D C -0.175 176.237 176.300 0.187 0.000 1.237 71 D CA -0.185 53.910 54.000 0.157 0.000 0.883 71 D CB 0.396 41.261 40.800 0.108 0.000 1.087 71 D HN 0.495 nan 8.370 nan 0.000 0.485 72 D N 1.384 121.913 120.400 0.215 0.000 2.643 72 D HA -0.028 4.576 4.640 -0.061 0.000 0.244 72 D C 0.712 177.177 176.300 0.276 0.000 1.257 72 D CA -0.237 53.921 54.000 0.263 0.000 0.831 72 D CB -0.302 40.769 40.800 0.451 0.000 1.043 72 D HN 0.221 nan 8.370 nan 0.000 0.488 73 S N -1.085 114.726 115.700 0.184 0.000 2.527 73 S HA 0.034 4.467 4.470 -0.061 0.000 0.222 73 S C 0.725 175.402 174.600 0.128 0.000 0.985 73 S CA 0.079 58.373 58.200 0.157 0.000 0.921 73 S CB 0.003 63.268 63.200 0.108 0.000 0.772 73 S HN 0.314 nan 8.310 nan 0.000 0.529 74 Q N -0.226 119.637 119.800 0.106 0.000 2.626 74 Q HA 0.352 4.655 4.340 -0.061 0.000 0.300 74 Q C -1.843 174.178 176.000 0.036 0.000 0.988 74 Q CA -0.931 54.911 55.803 0.065 0.000 0.761 74 Q CB 0.872 29.642 28.738 0.054 0.000 1.494 74 Q HN -0.022 nan 8.270 nan 0.000 0.439 75 D N 1.216 121.622 120.400 0.009 0.000 2.767 75 D HA 0.075 4.678 4.640 -0.061 0.000 0.231 75 D C 0.262 176.571 176.300 0.015 0.000 1.105 75 D CA 0.499 54.490 54.000 -0.014 0.000 1.024 75 D CB 0.255 41.039 40.800 -0.025 0.000 1.123 75 D HN 0.276 nan 8.370 nan 0.000 0.470 76 K N 0.289 120.709 120.400 0.033 0.000 1.991 76 K HA 0.134 4.417 4.320 -0.061 0.000 0.208 76 K C 0.784 177.425 176.600 0.068 0.000 1.038 76 K CA 0.590 56.910 56.287 0.055 0.000 0.943 76 K CB 0.270 32.814 32.500 0.074 0.000 0.736 76 K HN 0.133 nan 8.250 nan 0.000 0.440 77 A N 1.832 124.683 122.820 0.052 0.000 2.256 77 A HA 0.457 4.741 4.320 -0.061 0.000 0.317 77 A C -0.398 177.262 177.584 0.125 0.000 1.318 77 A CA -0.649 51.435 52.037 0.079 0.000 0.894 77 A CB 0.321 19.206 19.000 -0.192 0.000 1.165 77 A HN 0.115 nan 8.150 nan 0.000 0.525 78 V N 0.620 120.662 119.914 0.213 0.000 3.074 78 V HA 0.911 4.995 4.120 -0.061 0.000 0.314 78 V C -0.862 175.320 176.094 0.146 0.000 1.117 78 V CA -1.063 61.332 62.300 0.158 0.000 1.014 78 V CB 1.694 33.541 31.823 0.039 0.000 1.057 78 V HN 0.887 nan 8.190 nan 0.000 0.438 79 L N 2.371 123.616 121.223 0.038 0.000 2.408 79 L HA 0.899 5.202 4.340 -0.061 0.000 0.268 79 L C -0.492 176.316 176.870 -0.104 0.000 0.986 79 L CA -0.073 54.668 54.840 -0.165 0.000 0.820 79 L CB 1.706 43.426 42.059 -0.565 0.000 1.303 79 L HN 1.131 nan 8.230 nan 0.000 0.411 80 K N 2.952 123.274 120.400 -0.131 0.000 2.507 80 K HA 0.935 5.218 4.320 -0.061 0.000 0.284 80 K C -0.116 176.418 176.600 -0.110 0.000 1.038 80 K CA -0.553 55.690 56.287 -0.072 0.000 0.903 80 K CB 0.902 33.385 32.500 -0.029 0.000 1.531 80 K HN 1.115 nan 8.250 nan 0.000 0.430 81 G N -0.539 108.220 108.800 -0.068 0.000 2.593 81 G HA2 0.152 4.076 3.960 -0.061 0.000 0.237 81 G HA3 0.152 4.076 3.960 -0.061 0.000 0.237 81 G C 0.646 175.493 174.900 -0.089 0.000 1.312 81 G CA 0.581 45.644 45.100 -0.062 0.000 0.896 81 G HN 1.855 nan 8.290 nan 0.000 0.574 82 G N -0.579 108.193 108.800 -0.046 0.000 2.629 82 G HA2 -0.116 3.807 3.960 -0.061 0.000 0.313 82 G HA3 -0.116 3.807 3.960 -0.061 0.000 0.313 82 G C -0.313 174.600 174.900 0.022 0.000 1.217 82 G CA 1.922 47.014 45.100 -0.012 0.000 0.994 82 G HN 1.647 nan 8.290 nan 0.000 0.549 83 P HA 0.338 nan 4.420 nan 0.000 0.268 83 P C 0.467 177.746 177.300 -0.035 0.000 1.329 83 P CA 0.078 63.180 63.100 0.004 0.000 0.899 83 P CB 0.065 31.779 31.700 0.024 0.000 1.378 84 L N 0.195 121.376 121.223 -0.070 0.000 2.360 84 L HA 0.470 4.774 4.340 -0.061 0.000 0.271 84 L C 0.253 177.155 176.870 0.054 0.000 1.057 84 L CA -0.511 54.317 54.840 -0.019 0.000 0.803 84 L CB 0.807 42.808 42.059 -0.097 0.000 1.207 84 L HN -0.236 nan 8.230 nan 0.000 0.445 85 D N 1.641 122.115 120.400 0.123 0.000 2.391 85 D HA 0.534 5.137 4.640 -0.061 0.000 0.245 85 D C 0.285 176.623 176.300 0.063 0.000 1.069 85 D CA 0.346 54.388 54.000 0.070 0.000 0.831 85 D CB 2.117 42.945 40.800 0.047 0.000 1.204 85 D HN 0.769 nan 8.370 nan 0.000 0.503 86 G N 2.001 110.805 108.800 0.007 0.000 2.760 86 G HA2 -0.173 3.750 3.960 -0.061 0.000 0.246 86 G HA3 -0.173 3.750 3.960 -0.061 0.000 0.246 86 G C -0.333 174.543 174.900 -0.040 0.000 1.359 86 G CA -0.753 44.310 45.100 -0.061 0.000 0.861 86 G HN 0.453 nan 8.290 nan 0.000 0.541 87 T N 0.173 114.642 114.554 -0.141 0.000 2.929 87 T HA 0.654 4.968 4.350 -0.061 0.000 0.284 87 T C -0.990 173.544 174.700 -0.277 0.000 1.014 87 T CA 0.059 62.093 62.100 -0.109 0.000 1.051 87 T CB 1.458 70.257 68.868 -0.115 0.000 1.028 87 T HN 0.535 nan 8.240 nan 0.000 0.485 88 Y N 0.776 120.972 120.300 -0.172 0.000 2.373 88 Y HA 0.441 4.953 4.550 -0.063 0.000 0.336 88 Y C 0.536 176.308 175.900 -0.214 0.000 0.979 88 Y CA -1.029 56.948 58.100 -0.205 0.000 1.080 88 Y CB 1.505 39.885 38.460 -0.134 0.000 1.190 88 Y HN 0.346 nan 8.280 nan 0.000 0.446 89 R N 2.643 122.898 120.500 -0.408 0.000 2.349 89 R HA 0.402 4.705 4.340 -0.061 0.000 0.299 89 R C -0.983 175.174 176.300 -0.237 0.000 1.027 89 R CA -1.117 54.752 56.100 -0.384 0.000 0.958 89 R CB 1.293 31.169 30.300 -0.706 0.000 1.047 89 R HN 0.535 nan 8.270 nan 0.000 0.468 90 L N 4.459 125.593 121.223 -0.147 0.000 2.361 90 L HA 0.131 4.434 4.340 -0.061 0.000 0.278 90 L C 0.591 177.355 176.870 -0.175 0.000 1.113 90 L CA 0.691 55.284 54.840 -0.411 0.000 0.849 90 L CB 0.558 42.229 42.059 -0.647 0.000 1.155 90 L HN 0.804 nan 8.230 nan 0.000 0.452 91 I N 2.718 123.266 120.570 -0.037 0.000 3.445 91 I HA 0.184 4.317 4.170 -0.061 0.000 0.288 91 I C -0.318 175.897 176.117 0.163 0.000 1.198 91 I CA 0.151 61.554 61.300 0.172 0.000 1.417 91 I CB 0.269 38.464 38.000 0.324 0.000 1.205 91 I HN 0.902 nan 8.210 nan 0.000 0.448 92 Q N 0.516 120.369 119.800 0.089 0.000 2.776 92 Q HA 0.367 4.670 4.340 -0.061 0.000 0.289 92 Q C -1.276 174.849 176.000 0.208 0.000 0.912 92 Q CA -0.796 55.123 55.803 0.193 0.000 0.789 92 Q CB 1.138 29.937 28.738 0.101 0.000 1.498 92 Q HN 0.183 nan 8.270 nan 0.000 0.408 93 F N -0.887 119.184 119.950 0.203 0.000 2.588 93 F HA 0.940 5.434 4.527 -0.055 0.000 0.310 93 F C -0.985 174.860 175.800 0.076 0.000 1.082 93 F CA -0.572 57.468 58.000 0.067 0.000 0.929 93 F CB 1.969 40.943 39.000 -0.042 0.000 1.254 93 F HN 0.877 nan 8.300 nan 0.000 0.455 94 H N -0.140 119.020 119.070 0.150 0.000 2.960 94 H HA 0.637 5.159 4.556 -0.056 0.000 0.323 94 H C -2.237 172.945 175.328 -0.242 0.000 1.326 94 H CA -1.205 54.795 56.048 -0.080 0.000 1.124 94 H CB 1.675 31.381 29.762 -0.092 0.000 1.853 94 H HN 0.646 nan 8.280 nan 0.000 0.536 95 F N -0.281 119.532 119.950 -0.229 0.000 2.618 95 F HA 0.502 4.989 4.527 -0.068 0.000 0.332 95 F C 0.177 175.961 175.800 -0.027 0.000 1.061 95 F CA -0.611 57.348 58.000 -0.068 0.000 0.974 95 F CB 1.753 40.747 39.000 -0.010 0.000 1.310 95 F HN 0.422 nan 8.300 nan 0.000 0.491 96 H N 0.188 119.557 119.070 0.499 0.000 2.689 96 H HA 0.301 4.824 4.556 -0.055 0.000 0.346 96 H C -1.499 174.135 175.328 0.510 0.000 1.037 96 H CA -0.892 55.340 56.048 0.306 0.000 1.234 96 H CB 1.898 31.805 29.762 0.242 0.000 1.572 96 H HN 0.815 nan 8.280 nan 0.000 0.524 97 W N 2.076 123.602 121.300 0.377 0.000 3.040 97 W HA 0.736 5.347 4.660 -0.083 0.000 0.344 97 W C -0.610 176.125 176.519 0.361 0.000 1.201 97 W CA -1.303 56.248 57.345 0.344 0.000 1.119 97 W CB 0.520 30.198 29.460 0.363 0.000 1.478 97 W HN 0.646 nan 8.180 nan 0.000 0.586 98 G N -0.379 108.709 108.800 0.480 0.000 2.820 98 G HA2 0.436 4.359 3.960 -0.061 0.000 0.291 98 G HA3 0.436 4.359 3.960 -0.061 0.000 0.291 98 G C -0.073 175.061 174.900 0.389 0.000 1.323 98 G CA -0.459 44.865 45.100 0.374 0.000 1.055 98 G HN 0.905 nan 8.290 nan 0.000 0.520 99 S N -1.501 114.380 115.700 0.302 0.000 2.540 99 S HA 0.435 4.868 4.470 -0.061 0.000 0.218 99 S C 0.347 175.056 174.600 0.182 0.000 0.977 99 S CA -0.209 58.138 58.200 0.246 0.000 0.918 99 S CB -0.276 63.050 63.200 0.211 0.000 0.806 99 S HN 0.296 nan 8.310 nan 0.000 0.496 100 L N 0.761 122.084 121.223 0.167 0.000 2.466 100 L HA 0.448 4.751 4.340 -0.061 0.000 0.258 100 L C -0.371 176.554 176.870 0.092 0.000 0.973 100 L CA -0.826 54.079 54.840 0.108 0.000 0.826 100 L CB 1.891 44.002 42.059 0.087 0.000 1.372 100 L HN -0.168 nan 8.230 nan 0.000 0.409 101 D N 1.544 121.981 120.400 0.061 0.000 2.354 101 D HA -0.087 4.516 4.640 -0.061 0.000 0.216 101 D C 1.550 177.861 176.300 0.017 0.000 0.970 101 D CA 1.251 55.279 54.000 0.047 0.000 0.905 101 D CB 0.177 40.993 40.800 0.026 0.000 0.903 101 D HN 0.785 nan 8.370 nan 0.000 0.508 102 G N -0.195 108.604 108.800 -0.003 0.000 3.284 102 G HA2 0.109 4.032 3.960 -0.061 0.000 0.236 102 G HA3 0.109 4.032 3.960 -0.061 0.000 0.236 102 G C 0.248 175.090 174.900 -0.097 0.000 1.158 102 G CA -0.234 44.834 45.100 -0.054 0.000 0.774 102 G HN 0.325 nan 8.290 nan 0.000 0.545 103 Q N -3.075 116.674 119.800 -0.085 0.000 2.522 103 Q HA 0.614 4.917 4.340 -0.061 0.000 0.285 103 Q C 0.053 175.927 176.000 -0.209 0.000 0.982 103 Q CA -0.544 55.110 55.803 -0.248 0.000 0.805 103 Q CB 1.517 30.099 28.738 -0.259 0.000 1.457 103 Q HN 0.370 nan 8.270 nan 0.000 0.394 104 G N 0.640 109.123 108.800 -0.529 0.000 3.505 104 G HA2 -0.151 3.772 3.960 -0.061 0.000 0.210 104 G HA3 -0.151 3.772 3.960 -0.061 0.000 0.210 104 G C 0.122 174.995 174.900 -0.044 0.000 1.047 104 G CA 0.087 45.078 45.100 -0.183 0.000 0.884 104 G HN 1.153 nan 8.290 nan 0.000 0.434 105 S N 0.485 116.178 115.700 -0.011 0.000 2.600 105 S HA 0.554 4.987 4.470 -0.061 0.000 0.265 105 S C 0.863 175.534 174.600 0.119 0.000 1.325 105 S CA 0.755 59.078 58.200 0.204 0.000 1.002 105 S CB 1.847 65.287 63.200 0.399 0.000 0.921 105 S HN 0.386 nan 8.310 nan 0.000 0.554 106 E N 0.458 120.800 120.200 0.237 0.000 2.110 106 E HA 0.060 4.373 4.350 -0.061 0.000 0.193 106 E C -0.094 176.541 176.600 0.059 0.000 0.950 106 E CA 0.396 56.889 56.400 0.155 0.000 0.840 106 E CB -0.181 29.558 29.700 0.064 0.000 0.809 106 E HN 0.768 nan 8.360 nan 0.000 0.465 107 H N 0.741 119.907 119.070 0.159 0.000 2.607 107 H HA 0.191 4.710 4.556 -0.062 0.000 0.367 107 H C 0.083 175.554 175.328 0.239 0.000 1.181 107 H CA 0.355 56.495 56.048 0.153 0.000 1.402 107 H CB 1.008 30.877 29.762 0.178 0.000 1.474 107 H HN 0.006 nan 8.280 nan 0.000 0.596 108 T N -1.312 113.355 114.554 0.188 0.000 2.906 108 T HA 0.580 4.893 4.350 -0.061 0.000 0.295 108 T C -0.904 173.769 174.700 -0.046 0.000 1.061 108 T CA -1.019 61.096 62.100 0.025 0.000 1.000 108 T CB 1.116 69.954 68.868 -0.051 0.000 1.103 108 T HN 0.274 nan 8.240 nan 0.000 0.486 109 V N 2.816 122.654 119.914 -0.125 0.000 2.334 109 V HA 0.359 4.443 4.120 -0.061 0.000 0.281 109 V C -0.290 175.730 176.094 -0.123 0.000 1.016 109 V CA -0.475 61.728 62.300 -0.163 0.000 0.832 109 V CB 0.541 32.309 31.823 -0.093 0.000 0.999 109 V HN 1.122 nan 8.190 nan 0.000 0.439 110 D N 4.529 124.854 120.400 -0.124 0.000 2.837 110 D HA -0.175 4.428 4.640 -0.061 0.000 0.230 110 D C 1.078 177.337 176.300 -0.068 0.000 1.152 110 D CA 1.023 54.982 54.000 -0.067 0.000 0.736 110 D CB -0.484 40.303 40.800 -0.021 0.000 1.084 110 D HN 0.808 nan 8.370 nan 0.000 0.429 111 K N -2.552 117.796 120.400 -0.087 0.000 3.604 111 K HA -0.218 4.065 4.320 -0.061 0.000 0.271 111 K C 0.550 177.081 176.600 -0.115 0.000 1.180 111 K CA 1.232 57.468 56.287 -0.085 0.000 1.017 111 K CB -1.202 31.259 32.500 -0.065 0.000 1.292 111 K HN 0.520 nan 8.250 nan 0.000 0.501 112 K N 2.608 122.921 120.400 -0.146 0.000 2.368 112 K HA 0.106 4.389 4.320 -0.061 0.000 0.282 112 K C -0.348 176.091 176.600 -0.268 0.000 1.035 112 K CA 0.334 56.485 56.287 -0.227 0.000 0.973 112 K CB 0.461 32.793 32.500 -0.280 0.000 0.957 112 K HN 0.011 nan 8.250 nan 0.000 0.474 113 K N 3.211 123.438 120.400 -0.287 0.000 2.123 113 K HA 0.234 4.518 4.320 -0.061 0.000 0.259 113 K C -0.808 175.604 176.600 -0.314 0.000 0.960 113 K CA -0.660 55.482 56.287 -0.241 0.000 0.872 113 K CB 1.049 33.390 32.500 -0.265 0.000 1.079 113 K HN 0.390 nan 8.250 nan 0.000 0.440 114 Y N -0.383 119.825 120.300 -0.153 0.000 2.565 114 Y HA 0.241 4.754 4.550 -0.062 0.000 0.325 114 Y C 1.376 177.282 175.900 0.010 0.000 1.221 114 Y CA -0.326 57.738 58.100 -0.060 0.000 1.316 114 Y CB 1.164 39.625 38.460 0.001 0.000 1.404 114 Y HN 0.739 nan 8.280 nan 0.000 0.527 115 A N 0.583 123.549 122.820 0.244 0.000 1.969 115 A HA 0.330 4.614 4.320 -0.061 0.000 0.218 115 A C 0.801 178.560 177.584 0.290 0.000 1.169 115 A CA 1.785 53.940 52.037 0.198 0.000 0.635 115 A CB -0.584 18.517 19.000 0.170 0.000 0.810 115 A HN 0.740 nan 8.150 nan 0.000 0.445 116 A N -1.940 121.104 122.820 0.373 0.000 2.515 116 A HA 0.689 4.972 4.320 -0.061 0.000 0.299 116 A C -1.061 176.793 177.584 0.451 0.000 1.179 116 A CA -0.226 52.097 52.037 0.476 0.000 0.656 116 A CB 0.751 20.116 19.000 0.609 0.000 1.306 116 A HN 0.199 nan 8.150 nan 0.000 0.459 117 E N -0.197 120.264 120.200 0.435 0.000 2.311 117 E HA 0.464 4.777 4.350 -0.061 0.000 0.281 117 E C -2.103 174.487 176.600 -0.017 0.000 0.905 117 E CA -0.609 55.917 56.400 0.210 0.000 0.778 117 E CB 1.781 31.578 29.700 0.161 0.000 1.240 117 E HN 0.717 nan 8.360 nan 0.000 0.410 118 L N 4.411 125.529 121.223 -0.175 0.000 2.312 118 L HA 0.424 4.728 4.340 -0.061 0.000 0.281 118 L C -1.395 175.283 176.870 -0.321 0.000 1.070 118 L CA 0.023 54.543 54.840 -0.533 0.000 0.805 118 L CB 0.889 42.616 42.059 -0.554 0.000 1.174 118 L HN 0.606 nan 8.230 nan 0.000 0.434 119 H N 5.390 124.253 119.070 -0.345 0.000 2.800 119 H HA 0.445 4.963 4.556 -0.063 0.000 0.322 119 H C -1.061 174.145 175.328 -0.203 0.000 0.979 119 H CA -0.770 55.155 56.048 -0.205 0.000 1.277 119 H CB 1.345 30.988 29.762 -0.198 0.000 1.484 119 H HN 0.495 nan 8.280 nan 0.000 0.512 120 L N 4.732 125.984 121.223 0.049 0.000 2.287 120 L HA 0.219 4.522 4.340 -0.061 0.000 0.280 120 L C -0.333 176.531 176.870 -0.011 0.000 1.055 120 L CA -0.644 54.215 54.840 0.031 0.000 0.863 120 L CB 0.817 42.927 42.059 0.084 0.000 1.245 120 L HN 0.384 nan 8.230 nan 0.000 0.432 121 V N 2.615 122.518 119.914 -0.018 0.000 2.508 121 V HA 0.148 4.232 4.120 -0.061 0.000 0.281 121 V C -0.156 175.879 176.094 -0.098 0.000 1.041 121 V CA -0.290 62.034 62.300 0.040 0.000 1.016 121 V CB 0.088 32.024 31.823 0.189 0.000 0.984 121 V HN 0.585 nan 8.190 nan 0.000 0.478 122 H N 3.589 122.729 119.070 0.118 0.000 2.747 122 H HA 0.664 5.185 4.556 -0.059 0.000 0.371 122 H C -0.589 174.945 175.328 0.344 0.000 1.161 122 H CA -0.695 55.438 56.048 0.142 0.000 1.167 122 H CB 1.589 31.381 29.762 0.051 0.000 1.732 122 H HN 0.793 nan 8.280 nan 0.000 0.544 123 W N 1.101 122.655 121.300 0.423 0.000 2.819 123 W HA 0.433 5.056 4.660 -0.062 0.000 0.337 123 W C -0.765 175.840 176.519 0.143 0.000 1.077 123 W CA -0.911 56.632 57.345 0.329 0.000 1.226 123 W CB 0.973 30.594 29.460 0.268 0.000 1.419 123 W HN 0.433 nan 8.180 nan 0.000 0.502 124 N N 3.050 121.811 118.700 0.101 0.000 2.440 124 N HA -0.009 4.695 4.740 -0.061 0.000 0.265 124 N C 0.659 176.107 175.510 -0.103 0.000 1.239 124 N CA 0.661 53.406 53.050 -0.509 0.000 0.909 124 N CB 1.002 39.299 38.487 -0.317 0.000 1.066 124 N HN 0.533 nan 8.380 nan 0.000 0.474 128 Y N 1.363 121.723 120.300 0.100 0.000 2.531 128 Y HA 0.369 4.882 4.550 -0.061 0.000 0.249 128 Y C 1.756 177.710 175.900 0.090 0.000 1.168 128 Y CA 0.131 58.278 58.100 0.079 0.000 1.226 128 Y CB 1.218 39.708 38.460 0.050 0.000 1.177 128 Y HN 0.372 nan 8.280 nan 0.000 0.527 129 G N 0.791 109.753 108.800 0.269 0.000 3.246 129 G HA2 -0.360 3.564 3.960 -0.061 0.000 0.227 129 G HA3 -0.360 3.564 3.960 -0.061 0.000 0.227 129 G C 0.266 175.209 174.900 0.072 0.000 1.291 129 G CA 1.073 46.299 45.100 0.210 0.000 0.900 129 G HN 0.446 nan 8.290 nan 0.000 0.538 130 D N -1.251 119.002 120.400 -0.244 0.000 2.610 130 D HA 0.498 5.101 4.640 -0.061 0.000 0.271 130 D C 0.819 176.533 176.300 -0.976 0.000 1.174 130 D CA -0.429 53.126 54.000 -0.742 0.000 0.949 130 D CB 0.679 41.288 40.800 -0.319 0.000 1.430 130 D HN 0.215 nan 8.370 nan 0.000 0.467 131 F N 1.061 120.265 119.950 -1.243 0.000 2.113 131 F HA 0.091 4.584 4.527 -0.056 0.000 0.297 131 F C 2.336 177.914 175.800 -0.370 0.000 1.103 131 F CA 2.365 59.850 58.000 -0.859 0.000 1.248 131 F CB -0.456 38.151 39.000 -0.655 0.000 0.999 131 F HN 0.543 nan 8.300 nan 0.000 0.475 132 G N 0.090 108.777 108.800 -0.188 0.000 2.479 132 G HA2 -0.227 3.696 3.960 -0.061 0.000 0.220 132 G HA3 -0.227 3.696 3.960 -0.061 0.000 0.220 132 G C 1.726 176.495 174.900 -0.219 0.000 1.115 132 G CA 0.671 45.679 45.100 -0.154 0.000 0.757 132 G HN 0.179 nan 8.290 nan 0.000 0.560 133 K N 0.367 120.632 120.400 -0.225 0.000 2.284 133 K HA 0.298 4.581 4.320 -0.061 0.000 0.198 133 K C 2.705 179.135 176.600 -0.283 0.000 1.048 133 K CA 0.800 56.981 56.287 -0.177 0.000 0.987 133 K CB -0.156 32.309 32.500 -0.058 0.000 0.800 133 K HN 0.231 nan 8.250 nan 0.000 0.486 134 A N 1.248 123.885 122.820 -0.305 0.000 1.968 134 A HA -0.081 4.202 4.320 -0.061 0.000 0.217 134 A C 1.897 179.231 177.584 -0.417 0.000 1.169 134 A CA 1.361 53.198 52.037 -0.334 0.000 0.638 134 A CB -0.507 18.483 19.000 -0.017 0.000 0.812 134 A HN 0.103 nan 8.150 nan 0.000 0.446 135 V N -3.226 116.397 119.914 -0.484 0.000 3.623 135 V HA 0.049 4.132 4.120 -0.061 0.000 0.274 135 V C 0.915 176.849 176.094 -0.265 0.000 1.244 135 V CA 0.945 63.009 62.300 -0.394 0.000 1.182 135 V CB -0.509 31.047 31.823 -0.444 0.000 0.925 135 V HN 0.420 nan 8.190 nan 0.000 0.462 136 Q N 0.369 119.995 119.800 -0.289 0.000 2.155 136 Q HA 0.384 4.687 4.340 -0.061 0.000 0.220 136 Q C -0.278 175.568 176.000 -0.257 0.000 0.819 136 Q CA 0.194 55.864 55.803 -0.222 0.000 1.032 136 Q CB 1.013 29.642 28.738 -0.182 0.000 1.151 136 Q HN 0.698 nan 8.270 nan 0.000 0.487 137 Q N 0.199 119.802 119.800 -0.328 0.000 2.372 137 Q HA 0.316 4.619 4.340 -0.061 0.000 0.273 137 Q C -1.962 173.939 176.000 -0.165 0.000 1.078 137 Q CA -1.802 53.810 55.803 -0.319 0.000 0.806 137 Q CB 2.118 30.427 28.738 -0.714 0.000 1.332 137 Q HN -0.106 nan 8.270 nan 0.000 0.435 138 P HA -0.138 nan 4.420 nan 0.000 0.225 138 P C -0.055 177.255 177.300 0.016 0.000 1.148 138 P CA 1.309 64.399 63.100 -0.017 0.000 0.779 138 P CB 0.408 32.112 31.700 0.007 0.000 0.780 139 D N -2.011 118.420 120.400 0.052 0.000 2.720 139 D HA 0.165 4.769 4.640 -0.061 0.000 0.285 139 D C 1.547 177.990 176.300 0.238 0.000 1.359 139 D CA -0.494 53.590 54.000 0.140 0.000 0.818 139 D CB -0.938 39.970 40.800 0.180 0.000 1.108 139 D HN -0.005 nan 8.370 nan 0.000 0.474 140 G N 0.127 108.981 108.800 0.090 0.000 2.511 140 G HA2 0.172 4.095 3.960 -0.061 0.000 0.217 140 G HA3 0.172 4.095 3.960 -0.061 0.000 0.217 140 G C 0.533 175.584 174.900 0.251 0.000 1.133 140 G CA 0.323 45.480 45.100 0.094 0.000 0.792 140 G HN 0.286 nan 8.290 nan 0.000 0.539 141 L N -0.650 120.685 121.223 0.186 0.000 2.350 141 L HA 0.757 5.060 4.340 -0.061 0.000 0.260 141 L C -0.823 176.030 176.870 -0.028 0.000 1.015 141 L CA -1.193 53.753 54.840 0.176 0.000 0.821 141 L CB 2.521 44.600 42.059 0.032 0.000 1.370 141 L HN -0.015 nan 8.230 nan 0.000 0.416 142 A N 1.716 124.445 122.820 -0.151 0.000 2.446 142 A HA 0.708 4.991 4.320 -0.061 0.000 0.282 142 A C -1.227 176.176 177.584 -0.302 0.000 1.102 142 A CA -0.393 51.374 52.037 -0.450 0.000 0.737 142 A CB 1.455 19.904 19.000 -0.919 0.000 1.212 142 A HN 0.311 nan 8.150 nan 0.000 0.434 143 V N 3.039 122.636 119.914 -0.530 0.000 2.435 143 V HA 0.447 4.531 4.120 -0.061 0.000 0.290 143 V C -0.430 175.462 176.094 -0.336 0.000 1.030 143 V CA -0.575 61.434 62.300 -0.486 0.000 0.881 143 V CB 1.491 32.660 31.823 -1.089 0.000 0.983 143 V HN 0.800 nan 8.190 nan 0.000 0.445 144 L N 4.803 125.983 121.223 -0.072 0.000 2.257 144 L HA 0.777 5.081 4.340 -0.061 0.000 0.290 144 L C 0.564 177.485 176.870 0.086 0.000 1.044 144 L CA 0.392 55.218 54.840 -0.023 0.000 0.810 144 L CB 0.854 42.918 42.059 0.008 0.000 1.193 144 L HN 0.730 nan 8.230 nan 0.000 0.425 145 G N 6.387 115.270 108.800 0.140 0.000 2.343 145 G HA2 0.621 4.544 3.960 -0.061 0.000 0.319 145 G HA3 0.621 4.544 3.960 -0.061 0.000 0.319 145 G C -0.848 173.970 174.900 -0.137 0.000 1.126 145 G CA -0.425 44.771 45.100 0.159 0.000 0.889 145 G HN 0.577 nan 8.290 nan 0.000 0.457 146 I N 1.492 121.957 120.570 -0.175 0.000 2.465 146 I HA 0.372 4.505 4.170 -0.061 0.000 0.291 146 I C -0.803 175.182 176.117 -0.220 0.000 1.014 146 I CA -0.708 60.467 61.300 -0.208 0.000 1.093 146 I CB 2.129 40.076 38.000 -0.088 0.000 1.267 146 I HN 0.243 nan 8.210 nan 0.000 0.431 147 F N 5.671 125.562 119.950 -0.098 0.000 2.379 147 F HA 0.478 4.968 4.527 -0.062 0.000 0.332 147 F C -0.155 175.583 175.800 -0.104 0.000 1.096 147 F CA -0.560 57.310 58.000 -0.217 0.000 1.105 147 F CB 0.905 39.407 39.000 -0.829 0.000 1.189 147 F HN 0.126 nan 8.300 nan 0.000 0.515 148 L N 3.121 124.509 121.223 0.274 0.000 2.341 148 L HA 0.461 4.765 4.340 -0.061 0.000 0.278 148 L C -0.495 176.570 176.870 0.325 0.000 1.005 148 L CA -0.741 54.259 54.840 0.267 0.000 0.818 148 L CB 1.768 44.010 42.059 0.305 0.000 1.259 148 L HN 0.580 nan 8.230 nan 0.000 0.418 149 K N 2.071 122.637 120.400 0.277 0.000 2.259 149 K HA 0.787 5.071 4.320 -0.061 0.000 0.249 149 K C -1.092 175.590 176.600 0.136 0.000 0.942 149 K CA -0.913 55.531 56.287 0.262 0.000 0.816 149 K CB 2.042 34.720 32.500 0.296 0.000 1.155 149 K HN 0.157 nan 8.250 nan 0.000 0.428 150 V N 2.073 122.039 119.914 0.087 0.000 2.555 150 V HA 0.458 4.541 4.120 -0.061 0.000 0.286 150 V C 0.708 176.823 176.094 0.033 0.000 1.044 150 V CA 0.902 63.226 62.300 0.040 0.000 1.026 150 V CB 0.423 32.257 31.823 0.019 0.000 0.981 150 V HN 1.120 nan 8.190 nan 0.000 0.480 151 G N 3.490 112.303 108.800 0.022 0.000 2.825 151 G HA2 0.188 4.111 3.960 -0.061 0.000 0.100 151 G HA3 0.188 4.111 3.960 -0.061 0.000 0.100 151 G C -0.319 174.588 174.900 0.011 0.000 1.195 151 G CA -0.043 45.069 45.100 0.019 0.000 1.317 151 G HN 0.593 nan 8.290 nan 0.000 0.632 152 S N 0.809 116.519 115.700 0.016 0.000 2.585 152 S HA 0.594 5.027 4.470 -0.061 0.000 0.273 152 S C 0.658 175.264 174.600 0.011 0.000 1.339 152 S CA 0.233 58.440 58.200 0.012 0.000 1.028 152 S CB 1.321 64.531 63.200 0.017 0.000 0.906 152 S HN 1.308 nan 8.310 nan 0.000 0.528 153 A N 1.654 124.477 122.820 0.004 0.000 2.407 153 A HA 0.446 4.729 4.320 -0.061 0.000 0.248 153 A C 0.177 177.774 177.584 0.022 0.000 1.082 153 A CA -0.257 51.781 52.037 0.001 0.000 0.785 153 A CB 0.061 19.058 19.000 -0.005 0.000 1.020 153 A HN 0.591 nan 8.150 nan 0.000 0.489 154 K N 2.734 123.153 120.400 0.033 0.000 2.292 154 K HA 0.459 4.742 4.320 -0.061 0.000 0.270 154 K C -2.315 174.331 176.600 0.077 0.000 1.062 154 K CA -2.173 54.152 56.287 0.063 0.000 0.916 154 K CB 1.135 33.691 32.500 0.092 0.000 1.166 154 K HN 0.283 nan 8.250 nan 0.000 0.458 155 P HA -0.145 nan 4.420 nan 0.000 0.215 155 P C 0.940 178.310 177.300 0.116 0.000 1.157 155 P CA 1.371 64.515 63.100 0.073 0.000 0.874 155 P CB 0.205 31.936 31.700 0.051 0.000 0.790 156 G N -0.675 108.201 108.800 0.126 0.000 2.501 156 G HA2 -0.224 3.699 3.960 -0.061 0.000 0.220 156 G HA3 -0.224 3.699 3.960 -0.061 0.000 0.220 156 G C 1.341 176.462 174.900 0.369 0.000 1.114 156 G CA 0.361 45.568 45.100 0.178 0.000 0.757 156 G HN 0.247 nan 8.290 nan 0.000 0.559 157 L N -0.420 120.986 121.223 0.306 0.000 2.477 157 L HA 0.296 4.600 4.340 -0.061 0.000 0.220 157 L C 2.520 179.548 176.870 0.264 0.000 1.106 157 L CA 1.048 56.095 54.840 0.345 0.000 0.851 157 L CB 0.004 42.208 42.059 0.242 0.000 0.994 157 L HN 0.181 nan 8.230 nan 0.000 0.462 158 Q N 0.261 120.180 119.800 0.199 0.000 2.135 158 Q HA -0.238 4.065 4.340 -0.061 0.000 0.204 158 Q C 2.116 178.219 176.000 0.172 0.000 0.981 158 Q CA 1.886 57.769 55.803 0.134 0.000 0.856 158 Q CB -0.071 28.723 28.738 0.094 0.000 0.902 158 Q HN 0.444 nan 8.270 nan 0.000 0.425 159 K N -1.123 119.454 120.400 0.294 0.000 2.147 159 K HA -0.106 4.177 4.320 -0.061 0.000 0.205 159 K C 1.904 178.705 176.600 0.335 0.000 1.049 159 K CA 1.323 57.825 56.287 0.358 0.000 0.936 159 K CB -0.030 32.777 32.500 0.512 0.000 0.722 159 K HN 0.073 nan 8.250 nan 0.000 0.446 160 V N 0.576 120.639 119.914 0.249 0.000 2.307 160 V HA -0.214 3.870 4.120 -0.061 0.000 0.245 160 V C 2.180 178.172 176.094 -0.169 0.000 1.045 160 V CA 1.466 63.708 62.300 -0.097 0.000 1.024 160 V CB -0.295 31.529 31.823 0.002 0.000 0.651 160 V HN 0.070 nan 8.190 nan 0.000 0.449 161 V N 0.247 120.143 119.914 -0.030 0.000 2.392 161 V HA -0.265 3.818 4.120 -0.061 0.000 0.249 161 V C 2.198 178.232 176.094 -0.100 0.000 1.059 161 V CA 2.125 64.383 62.300 -0.069 0.000 1.051 161 V CB -0.724 31.071 31.823 -0.046 0.000 0.658 161 V HN 0.560 nan 8.190 nan 0.000 0.455 162 D N -0.554 119.821 120.400 -0.042 0.000 2.264 162 D HA -0.083 4.520 4.640 -0.061 0.000 0.208 162 D C 1.916 178.178 176.300 -0.064 0.000 0.966 162 D CA 0.970 54.950 54.000 -0.033 0.000 0.864 162 D CB 0.209 41.023 40.800 0.023 0.000 0.933 162 D HN 0.383 nan 8.370 nan 0.000 0.499 163 V N 0.606 120.452 119.914 -0.114 0.000 3.608 163 V HA 0.011 4.095 4.120 -0.061 0.000 0.269 163 V C 2.058 178.005 176.094 -0.245 0.000 1.245 163 V CA 0.294 62.502 62.300 -0.154 0.000 1.138 163 V CB -0.164 31.549 31.823 -0.183 0.000 0.841 163 V HN 0.123 nan 8.190 nan 0.000 0.451 164 L N -0.294 120.747 121.223 -0.304 0.000 2.187 164 L HA -0.163 4.141 4.340 -0.061 0.000 0.213 164 L C 2.234 178.972 176.870 -0.220 0.000 1.100 164 L CA 1.623 56.254 54.840 -0.349 0.000 0.765 164 L CB -0.676 41.154 42.059 -0.382 0.000 0.904 164 L HN 0.341 nan 8.230 nan 0.000 0.437 165 D N -0.207 120.101 120.400 -0.153 0.000 2.144 165 D HA -0.140 4.463 4.640 -0.061 0.000 0.199 165 D C 2.304 178.547 176.300 -0.096 0.000 0.984 165 D CA 1.745 55.682 54.000 -0.106 0.000 0.834 165 D CB 0.035 40.789 40.800 -0.076 0.000 0.955 165 D HN 0.381 nan 8.370 nan 0.000 0.465 166 S N 0.166 115.804 115.700 -0.103 0.000 2.562 166 S HA -0.021 4.412 4.470 -0.061 0.000 0.221 166 S C 1.443 175.987 174.600 -0.094 0.000 0.975 166 S CA -0.145 58.005 58.200 -0.084 0.000 0.918 166 S CB -0.458 62.699 63.200 -0.071 0.000 0.772 166 S HN 0.444 nan 8.310 nan 0.000 0.531 167 I N -2.531 117.962 120.570 -0.128 0.000 2.979 167 I HA 0.513 4.646 4.170 -0.061 0.000 0.337 167 I C 0.904 176.953 176.117 -0.113 0.000 1.453 167 I CA -0.762 60.465 61.300 -0.121 0.000 0.891 167 I CB 0.545 38.450 38.000 -0.158 0.000 1.887 167 I HN -0.071 nan 8.210 nan 0.000 0.546 168 K N 1.588 121.934 120.400 -0.091 0.000 2.097 168 K HA -0.011 4.272 4.320 -0.061 0.000 0.205 168 K C 0.657 177.225 176.600 -0.052 0.000 1.050 168 K CA 1.810 58.052 56.287 -0.075 0.000 0.938 168 K CB 0.148 32.613 32.500 -0.059 0.000 0.718 168 K HN 0.698 nan 8.250 nan 0.000 0.442 169 T N -1.191 113.337 114.554 -0.043 0.000 2.940 169 T HA 0.240 4.553 4.350 -0.061 0.000 0.288 169 T C -0.610 174.070 174.700 -0.034 0.000 1.033 169 T CA -1.091 60.991 62.100 -0.031 0.000 1.033 169 T CB 1.950 70.805 68.868 -0.022 0.000 1.079 169 T HN 0.042 nan 8.240 nan 0.000 0.496 170 K N 0.167 120.548 120.400 -0.031 0.000 2.550 170 K HA 0.252 4.536 4.320 -0.061 0.000 0.280 170 K C 1.426 178.000 176.600 -0.043 0.000 0.987 170 K CA 1.430 57.688 56.287 -0.048 0.000 1.048 170 K CB -0.620 31.844 32.500 -0.061 0.000 0.879 170 K HN 1.112 nan 8.250 nan 0.000 0.491 171 G N 3.096 111.870 108.800 -0.044 0.000 2.241 171 G HA2 -0.254 3.669 3.960 -0.061 0.000 0.244 171 G HA3 -0.254 3.669 3.960 -0.061 0.000 0.244 171 G C -0.234 174.646 174.900 -0.032 0.000 0.998 171 G CA 0.104 45.184 45.100 -0.034 0.000 0.621 171 G HN 0.599 nan 8.290 nan 0.000 0.519 172 K N 1.300 121.678 120.400 -0.037 0.000 2.185 172 K HA 0.574 4.858 4.320 -0.061 0.000 0.271 172 K C 0.426 176.997 176.600 -0.048 0.000 1.013 172 K CA 0.528 56.790 56.287 -0.042 0.000 0.943 172 K CB 1.349 33.820 32.500 -0.048 0.000 0.998 172 K HN 0.560 nan 8.250 nan 0.000 0.468 173 S N -0.051 115.620 115.700 -0.048 0.000 2.720 173 S HA 0.877 5.310 4.470 -0.061 0.000 0.287 173 S C -1.374 173.195 174.600 -0.052 0.000 1.168 173 S CA -0.967 57.201 58.200 -0.053 0.000 0.832 173 S CB 2.130 65.305 63.200 -0.040 0.000 1.166 173 S HN 0.700 nan 8.310 nan 0.000 0.493 174 A N 0.549 123.340 122.820 -0.049 0.000 2.594 174 A HA 0.596 4.880 4.320 -0.061 0.000 0.296 174 A C -1.824 175.766 177.584 0.010 0.000 1.056 174 A CA -0.840 51.181 52.037 -0.026 0.000 0.693 174 A CB 0.745 19.720 19.000 -0.042 0.000 1.278 174 A HN 0.753 nan 8.150 nan 0.000 0.408 175 D N 0.642 121.059 120.400 0.028 0.000 2.455 175 D HA 0.331 4.934 4.640 -0.061 0.000 0.241 175 D C -0.971 175.413 176.300 0.141 0.000 1.138 175 D CA 1.270 55.299 54.000 0.049 0.000 0.877 175 D CB 0.625 41.438 40.800 0.022 0.000 1.187 175 D HN 0.379 nan 8.370 nan 0.000 0.451 176 F N 2.015 121.914 119.950 -0.084 0.000 2.708 176 F HA 0.081 4.577 4.527 -0.051 0.000 0.344 176 F C -0.051 175.706 175.800 -0.071 0.000 1.447 176 F CA -0.592 57.358 58.000 -0.083 0.000 1.140 176 F CB 0.374 39.290 39.000 -0.139 0.000 1.657 176 F HN 0.095 nan 8.300 nan 0.000 0.598 177 T N -1.328 113.106 114.554 -0.201 0.000 2.874 177 T HA 0.343 4.656 4.350 -0.061 0.000 0.281 177 T C 0.480 175.027 174.700 -0.255 0.000 0.994 177 T CA -0.069 61.915 62.100 -0.194 0.000 1.015 177 T CB 1.134 69.943 68.868 -0.099 0.000 1.028 177 T HN 0.520 nan 8.240 nan 0.000 0.523 178 N N -1.374 117.231 118.700 -0.157 0.000 2.741 178 N HA -0.181 4.522 4.740 -0.061 0.000 0.250 178 N C -1.097 174.335 175.510 -0.130 0.000 1.115 178 N CA 0.412 53.391 53.050 -0.119 0.000 0.724 178 N CB -1.758 36.667 38.487 -0.103 0.000 1.090 178 N HN 0.628 nan 8.380 nan 0.000 0.558 179 F N 1.610 121.399 119.950 -0.269 0.000 2.411 179 F HA 0.330 4.825 4.527 -0.053 0.000 0.355 179 F C 0.169 176.031 175.800 0.102 0.000 1.117 179 F CA -1.010 56.904 58.000 -0.144 0.000 1.139 179 F CB 0.771 39.678 39.000 -0.156 0.000 1.120 179 F HN -0.058 nan 8.300 nan 0.000 0.493 180 D N 8.754 128.798 120.400 -0.594 0.000 2.396 180 D HA 0.244 4.847 4.640 -0.061 0.000 0.225 180 D C -1.638 174.446 176.300 -0.359 0.000 1.121 180 D CA -2.424 51.401 54.000 -0.293 0.000 0.853 180 D CB 1.566 42.238 40.800 -0.213 0.000 1.043 180 D HN 0.308 nan 8.370 nan 0.000 0.500 181 P HA -0.112 nan 4.420 nan 0.000 0.225 181 P C 1.024 178.431 177.300 0.179 0.000 1.148 181 P CA 0.448 63.685 63.100 0.227 0.000 0.779 181 P CB 0.451 32.213 31.700 0.104 0.000 0.780 182 R N -0.143 120.445 120.500 0.147 0.000 2.193 182 R HA -0.022 4.281 4.340 -0.061 0.000 0.229 182 R C 2.435 178.763 176.300 0.046 0.000 1.110 182 R CA 1.277 57.447 56.100 0.116 0.000 0.988 182 R CB -0.958 29.387 30.300 0.076 0.000 0.871 182 R HN 0.243 nan 8.270 nan 0.000 0.458 183 G N 0.179 108.983 108.800 0.007 0.000 2.848 183 G HA2 -0.057 3.866 3.960 -0.061 0.000 0.208 183 G HA3 -0.057 3.866 3.960 -0.061 0.000 0.208 183 G C 1.063 176.012 174.900 0.083 0.000 1.152 183 G CA 0.058 45.172 45.100 0.024 0.000 0.789 183 G HN 0.175 nan 8.290 nan 0.000 0.531 184 L N -0.121 121.158 121.223 0.093 0.000 2.693 184 L HA 0.395 4.698 4.340 -0.061 0.000 0.235 184 L C 0.343 177.241 176.870 0.047 0.000 1.127 184 L CA -0.148 54.746 54.840 0.091 0.000 0.914 184 L CB 0.210 42.296 42.059 0.046 0.000 1.193 184 L HN 0.046 nan 8.230 nan 0.000 0.502 185 L N 2.346 123.591 121.223 0.036 0.000 2.312 185 L HA 0.374 4.678 4.340 -0.061 0.000 0.281 185 L C -1.865 175.006 176.870 0.001 0.000 1.070 185 L CA -1.758 53.085 54.840 0.005 0.000 0.805 185 L CB 0.797 42.843 42.059 -0.020 0.000 1.174 185 L HN -0.142 nan 8.230 nan 0.000 0.434 186 P HA 0.051 nan 4.420 nan 0.000 0.274 186 P C 0.259 177.545 177.300 -0.025 0.000 1.256 186 P CA -0.462 62.633 63.100 -0.008 0.000 0.795 186 P CB 1.115 32.807 31.700 -0.013 0.000 1.038 187 E N 0.342 120.527 120.200 -0.025 0.000 2.058 187 E HA -0.124 4.189 4.350 -0.061 0.000 0.194 187 E C 0.598 177.169 176.600 -0.048 0.000 0.997 187 E CA 0.915 57.295 56.400 -0.033 0.000 0.801 187 E CB -0.067 29.615 29.700 -0.029 0.000 0.746 187 E HN 0.396 nan 8.360 nan 0.000 0.450 188 S N -0.873 114.789 115.700 -0.063 0.000 2.616 188 S HA 0.284 4.717 4.470 -0.061 0.000 0.277 188 S C 0.392 174.946 174.600 -0.077 0.000 1.234 188 S CA -0.669 57.481 58.200 -0.083 0.000 1.028 188 S CB 1.010 64.134 63.200 -0.128 0.000 0.988 188 S HN 0.311 nan 8.310 nan 0.000 0.522 189 L N 2.445 123.633 121.223 -0.059 0.000 2.910 189 L HA 0.324 4.627 4.340 -0.061 0.000 0.252 189 L C -0.277 176.629 176.870 0.059 0.000 1.195 189 L CA -0.308 54.524 54.840 -0.012 0.000 1.003 189 L CB 0.074 42.128 42.059 -0.007 0.000 1.328 189 L HN 0.517 nan 8.230 nan 0.000 0.540 190 D N 1.365 121.714 120.400 -0.085 0.000 2.488 190 D HA 0.174 4.777 4.640 -0.061 0.000 0.238 190 D C -0.421 175.807 176.300 -0.120 0.000 1.138 190 D CA 0.828 54.711 54.000 -0.194 0.000 0.873 190 D CB 0.587 41.035 40.800 -0.586 0.000 1.183 190 D HN 0.142 nan 8.370 nan 0.000 0.458 191 Y N -1.116 119.146 120.300 -0.063 0.000 2.655 191 Y HA 0.647 5.161 4.550 -0.061 0.000 0.336 191 Y C -1.526 174.391 175.900 0.029 0.000 1.154 191 Y CA -1.464 56.605 58.100 -0.053 0.000 1.055 191 Y CB 1.155 39.622 38.460 0.011 0.000 1.295 191 Y HN 0.215 nan 8.280 nan 0.000 0.465 192 W N 1.192 122.751 121.300 0.431 0.000 2.587 192 W HA 0.587 5.209 4.660 -0.062 0.000 0.324 192 W C -0.853 175.919 176.519 0.422 0.000 1.040 192 W CA -0.741 56.791 57.345 0.312 0.000 1.222 192 W CB 2.404 32.027 29.460 0.273 0.000 1.381 192 W HN 0.694 nan 8.180 nan 0.000 0.483 193 T N 3.760 118.666 114.554 0.588 0.000 2.876 193 T HA 0.700 5.014 4.350 -0.061 0.000 0.289 193 T C -1.537 173.422 174.700 0.430 0.000 1.014 193 T CA -0.145 62.229 62.100 0.456 0.000 0.986 193 T CB 1.281 70.368 68.868 0.365 0.000 1.021 193 T HN 0.298 nan 8.240 nan 0.000 0.458 194 Y N 2.338 122.779 120.300 0.235 0.000 2.641 194 Y HA 0.705 5.218 4.550 -0.062 0.000 0.333 194 Y C -3.278 172.752 175.900 0.217 0.000 1.174 194 Y CA -2.477 55.738 58.100 0.191 0.000 1.057 194 Y CB 0.766 39.325 38.460 0.166 0.000 1.322 194 Y HN 0.360 nan 8.280 nan 0.000 0.457 195 P HA 0.440 nan 4.420 nan 0.000 0.287 195 P C -0.477 176.888 177.300 0.109 0.000 1.294 195 P CA 0.469 63.593 63.100 0.039 0.000 0.776 195 P CB 1.750 33.515 31.700 0.108 0.000 0.889 196 G N 2.260 111.111 108.800 0.085 0.000 3.253 196 G HA2 0.706 4.629 3.960 -0.061 0.000 0.175 196 G HA3 0.706 4.629 3.960 -0.061 0.000 0.175 196 G C -0.770 174.292 174.900 0.270 0.000 1.098 196 G CA -0.360 44.919 45.100 0.298 0.000 0.790 196 G HN 0.641 nan 8.290 nan 0.000 0.648 197 S N -1.732 114.204 115.700 0.393 0.000 2.672 197 S HA 0.627 5.060 4.470 -0.061 0.000 0.271 197 S C -0.787 174.018 174.600 0.342 0.000 1.171 197 S CA -0.782 57.568 58.200 0.251 0.000 0.817 197 S CB 0.706 64.003 63.200 0.161 0.000 1.150 197 S HN 0.583 nan 8.310 nan 0.000 0.478 198 L N 1.476 122.802 121.223 0.172 0.000 2.483 198 L HA 0.259 4.562 4.340 -0.061 0.000 0.275 198 L C 1.864 178.850 176.870 0.192 0.000 1.220 198 L CA 0.271 55.213 54.840 0.171 0.000 0.833 198 L CB 0.619 42.703 42.059 0.042 0.000 1.102 198 L HN 1.114 nan 8.230 nan 0.000 0.490 199 T N -3.828 110.877 114.554 0.252 0.000 3.060 199 T HA 0.052 4.365 4.350 -0.061 0.000 0.249 199 T C 0.606 175.406 174.700 0.166 0.000 1.079 199 T CA 0.266 62.504 62.100 0.231 0.000 1.013 199 T CB -0.133 68.895 68.868 0.266 0.000 0.975 199 T HN 0.731 nan 8.240 nan 0.000 0.518 200 T N -0.885 113.614 114.554 -0.091 0.000 2.930 200 T HA 0.651 4.965 4.350 -0.061 0.000 0.290 200 T C -3.310 170.743 174.700 -1.079 0.000 1.052 200 T CA -2.457 59.219 62.100 -0.707 0.000 1.017 200 T CB 1.738 70.269 68.868 -0.562 0.000 1.137 200 T HN -0.222 nan 8.240 nan 0.000 0.511 201 P HA 0.130 nan 4.420 nan 0.000 0.267 201 P C -1.696 174.964 177.300 -1.067 0.000 1.201 201 P CA -1.018 60.995 63.100 -1.811 0.000 0.775 201 P CB 0.096 30.103 31.700 -2.822 0.000 0.854 202 P HA 0.053 nan 4.420 nan 0.000 0.249 202 P C 0.029 177.112 177.300 -0.362 0.000 1.241 202 P CA 0.316 63.041 63.100 -0.626 0.000 0.781 202 P CB -0.154 31.463 31.700 -0.139 0.000 1.088 203 L N -2.647 118.358 121.223 -0.364 0.000 3.717 203 L HA -0.200 4.103 4.340 -0.061 0.000 0.414 203 L C 0.190 177.035 176.870 -0.042 0.000 1.228 203 L CA 0.103 54.849 54.840 -0.157 0.000 0.918 203 L CB -2.440 39.552 42.059 -0.111 0.000 1.865 203 L HN 0.070 nan 8.230 nan 0.000 0.922 204 L N 0.679 121.874 121.223 -0.047 0.000 2.462 204 L HA 0.072 4.375 4.340 -0.061 0.000 0.272 204 L C 1.238 178.111 176.870 0.005 0.000 1.166 204 L CA 0.225 55.052 54.840 -0.021 0.000 0.880 204 L CB 0.220 42.249 42.059 -0.051 0.000 1.142 204 L HN 0.175 nan 8.230 nan 0.000 0.473 205 E N 2.894 123.104 120.200 0.018 0.000 2.148 205 E HA 0.071 4.384 4.350 -0.061 0.000 0.308 205 E C -0.097 176.508 176.600 0.008 0.000 1.278 205 E CA -0.207 56.216 56.400 0.038 0.000 1.368 205 E CB 0.041 29.771 29.700 0.049 0.000 1.229 205 E HN 0.629 nan 8.360 nan 0.000 0.494 206 C N 1.174 120.464 119.300 -0.015 0.000 3.255 206 C HA 0.200 4.623 4.460 -0.061 0.000 0.282 206 C C 0.378 175.335 174.990 -0.055 0.000 1.441 206 C CA -0.485 58.504 59.018 -0.049 0.000 1.785 206 C CB -0.251 27.430 27.740 -0.099 0.000 2.583 206 C HN 0.267 nan 8.230 nan 0.000 0.615 207 V N 0.990 120.866 119.914 -0.064 0.000 2.513 207 V HA 0.453 4.536 4.120 -0.061 0.000 0.299 207 V C 0.087 176.059 176.094 -0.204 0.000 1.035 207 V CA 0.041 62.227 62.300 -0.190 0.000 0.889 207 V CB 1.694 33.290 31.823 -0.378 0.000 0.988 207 V HN 0.264 nan 8.190 nan 0.000 0.440 208 T N 4.096 118.484 114.554 -0.277 0.000 2.753 208 T HA 0.325 4.638 4.350 -0.061 0.000 0.297 208 T C -0.605 173.884 174.700 -0.351 0.000 0.981 208 T CA -0.036 61.922 62.100 -0.236 0.000 0.956 208 T CB 0.103 68.848 68.868 -0.206 0.000 0.936 208 T HN 0.585 nan 8.240 nan 0.000 0.463 209 W N 3.941 125.007 121.300 -0.389 0.000 2.287 209 W HA 0.528 5.149 4.660 -0.065 0.000 0.313 209 W C 0.048 176.440 176.519 -0.213 0.000 1.267 209 W CA -0.752 56.378 57.345 -0.358 0.000 1.201 209 W CB 0.554 29.672 29.460 -0.570 0.000 1.196 209 W HN 0.451 nan 8.180 nan 0.000 0.536 210 I N 5.202 125.826 120.570 0.090 0.000 2.437 210 I HA 0.192 4.325 4.170 -0.061 0.000 0.279 210 I C -0.749 175.447 176.117 0.132 0.000 1.028 210 I CA -0.889 60.433 61.300 0.037 0.000 1.142 210 I CB 0.632 38.484 38.000 -0.246 0.000 1.266 210 I HN -0.088 nan 8.210 nan 0.000 0.461 211 V N 6.816 126.885 119.914 0.258 0.000 2.370 211 V HA 0.379 4.463 4.120 -0.061 0.000 0.279 211 V C 0.403 176.671 176.094 0.289 0.000 1.029 211 V CA -0.542 61.867 62.300 0.182 0.000 0.870 211 V CB 1.696 33.614 31.823 0.158 0.000 0.984 211 V HN 0.493 nan 8.190 nan 0.000 0.451 212 L N 4.219 125.505 121.223 0.104 0.000 2.417 212 L HA 0.346 4.649 4.340 -0.061 0.000 0.268 212 L C 1.583 178.509 176.870 0.093 0.000 1.158 212 L CA -0.204 54.677 54.840 0.069 0.000 0.819 212 L CB 0.604 42.658 42.059 -0.007 0.000 1.112 212 L HN 0.685 nan 8.230 nan 0.000 0.458 213 K N 1.818 122.095 120.400 -0.206 0.000 2.062 213 K HA -0.077 4.206 4.320 -0.061 0.000 0.205 213 K C 0.698 177.274 176.600 -0.039 0.000 1.051 213 K CA 0.883 56.957 56.287 -0.354 0.000 0.941 213 K CB 0.214 32.147 32.500 -0.945 0.000 0.719 213 K HN 0.624 nan 8.250 nan 0.000 0.440 214 E N 1.809 121.953 120.200 -0.093 0.000 2.223 214 E HA 0.149 4.463 4.350 -0.061 0.000 0.282 214 E C -2.418 174.200 176.600 0.030 0.000 1.046 214 E CA -2.580 53.802 56.400 -0.031 0.000 0.857 214 E CB 1.062 30.718 29.700 -0.073 0.000 1.055 214 E HN 0.120 nan 8.360 nan 0.000 0.409 215 P HA 0.278 nan 4.420 nan 0.000 0.280 215 P C -0.698 176.641 177.300 0.064 0.000 1.272 215 P CA -0.487 62.641 63.100 0.048 0.000 0.819 215 P CB 0.695 32.390 31.700 -0.009 0.000 1.122 216 I N -2.949 117.670 120.570 0.082 0.000 2.607 216 I HA 0.628 4.761 4.170 -0.061 0.000 0.305 216 I C -0.498 175.683 176.117 0.107 0.000 0.995 216 I CA -0.667 60.685 61.300 0.086 0.000 1.148 216 I CB 2.018 40.073 38.000 0.091 0.000 1.323 216 I HN 0.017 nan 8.210 nan 0.000 0.461 217 S N 3.512 119.265 115.700 0.088 0.000 2.541 217 S HA 0.689 5.122 4.470 -0.061 0.000 0.283 217 S C -0.307 174.333 174.600 0.065 0.000 1.196 217 S CA -0.657 57.591 58.200 0.081 0.000 1.062 217 S CB 1.673 64.909 63.200 0.059 0.000 1.009 217 S HN 0.656 nan 8.310 nan 0.000 0.502 218 V N 0.439 120.381 119.914 0.047 0.000 2.789 218 V HA 0.790 4.873 4.120 -0.061 0.000 0.311 218 V C 0.111 176.186 176.094 -0.032 0.000 1.073 218 V CA -1.157 61.143 62.300 -0.000 0.000 0.921 218 V CB 1.369 33.173 31.823 -0.032 0.000 1.009 218 V HN 0.876 nan 8.190 nan 0.000 0.426 219 S N 2.084 117.751 115.700 -0.054 0.000 2.589 219 S HA 0.176 4.609 4.470 -0.061 0.000 0.265 219 S C 1.429 175.975 174.600 -0.090 0.000 1.342 219 S CA 0.495 58.661 58.200 -0.057 0.000 1.005 219 S CB 1.152 64.320 63.200 -0.053 0.000 0.909 219 S HN 1.493 nan 8.310 nan 0.000 0.555 220 S N 0.572 116.231 115.700 -0.067 0.000 2.383 220 S HA -0.137 4.296 4.470 -0.061 0.000 0.227 220 S C 1.590 176.127 174.600 -0.106 0.000 1.026 220 S CA 1.480 59.637 58.200 -0.072 0.000 0.981 220 S CB -0.801 62.374 63.200 -0.042 0.000 0.818 220 S HN 0.775 nan 8.310 nan 0.000 0.472 221 E N 1.007 121.149 120.200 -0.097 0.000 2.153 221 E HA -0.120 4.193 4.350 -0.061 0.000 0.194 221 E C 2.364 178.860 176.600 -0.173 0.000 0.988 221 E CA 1.301 57.636 56.400 -0.107 0.000 0.811 221 E CB -0.166 29.488 29.700 -0.076 0.000 0.746 221 E HN 0.635 nan 8.360 nan 0.000 0.466 222 Q N -0.119 119.550 119.800 -0.218 0.000 2.046 222 Q HA -0.098 4.206 4.340 -0.061 0.000 0.200 222 Q C 2.271 177.868 176.000 -0.670 0.000 0.975 222 Q CA 1.487 57.078 55.803 -0.355 0.000 0.836 222 Q CB 0.058 28.619 28.738 -0.294 0.000 0.896 222 Q HN 0.202 nan 8.270 nan 0.000 0.428 223 V N 1.126 120.689 119.914 -0.586 0.000 2.515 223 V HA -0.233 3.850 4.120 -0.061 0.000 0.250 223 V C 2.212 178.041 176.094 -0.442 0.000 1.058 223 V CA 1.250 63.132 62.300 -0.698 0.000 1.064 223 V CB -0.588 31.055 31.823 -0.300 0.000 0.675 223 V HN 0.336 nan 8.190 nan 0.000 0.461 224 L N -0.154 120.913 121.223 -0.260 0.000 2.012 224 L HA -0.236 4.067 4.340 -0.061 0.000 0.210 224 L C 2.656 179.452 176.870 -0.124 0.000 1.073 224 L CA 1.868 56.627 54.840 -0.133 0.000 0.748 224 L CB -0.486 41.516 42.059 -0.094 0.000 0.891 224 L HN 0.308 nan 8.230 nan 0.000 0.431 225 K N -1.020 119.275 120.400 -0.176 0.000 2.280 225 K HA -0.142 4.141 4.320 -0.061 0.000 0.202 225 K C 1.961 178.529 176.600 -0.053 0.000 1.047 225 K CA 0.891 57.108 56.287 -0.115 0.000 0.942 225 K CB -0.089 32.334 32.500 -0.127 0.000 0.739 225 K HN 0.129 nan 8.250 nan 0.000 0.457 226 F N 1.526 121.237 119.950 -0.399 0.000 2.146 226 F HA -0.066 4.430 4.527 -0.050 0.000 0.298 226 F C 1.974 177.528 175.800 -0.409 0.000 1.096 226 F CA 1.051 58.646 58.000 -0.675 0.000 1.275 226 F CB -0.568 37.700 39.000 -1.220 0.000 1.008 226 F HN -0.059 nan 8.300 nan 0.000 0.480 227 R N 0.155 120.672 120.500 0.028 0.000 2.285 227 R HA -0.078 4.225 4.340 -0.061 0.000 0.213 227 R C 1.605 177.977 176.300 0.121 0.000 1.068 227 R CA 0.571 56.800 56.100 0.216 0.000 1.004 227 R CB -0.222 30.195 30.300 0.195 0.000 0.873 227 R HN 0.251 nan 8.270 nan 0.000 0.467 228 K N 0.361 120.784 120.400 0.039 0.000 2.444 228 K HA 0.124 4.407 4.320 -0.061 0.000 0.193 228 K C 0.321 176.915 176.600 -0.009 0.000 1.024 228 K CA 0.079 56.371 56.287 0.008 0.000 1.077 228 K CB 0.274 32.761 32.500 -0.022 0.000 0.833 228 K HN 0.092 nan 8.250 nan 0.000 0.517 229 L N 1.052 122.274 121.223 -0.002 0.000 2.466 229 L HA 0.094 4.397 4.340 -0.061 0.000 0.257 229 L C 0.037 176.878 176.870 -0.048 0.000 1.189 229 L CA -0.178 54.647 54.840 -0.025 0.000 0.813 229 L CB 0.539 42.604 42.059 0.010 0.000 1.118 229 L HN 0.111 nan 8.230 nan 0.000 0.471 230 N N -0.332 118.330 118.700 -0.063 0.000 2.314 230 N HA 0.272 4.975 4.740 -0.061 0.000 0.304 230 N C -0.046 175.427 175.510 -0.063 0.000 1.073 230 N CA -0.704 52.310 53.050 -0.061 0.000 0.822 230 N CB 1.762 40.247 38.487 -0.004 0.000 1.280 230 N HN 0.354 nan 8.380 nan 0.000 0.489 231 F N 0.778 120.736 119.950 0.014 0.000 2.163 231 F HA -0.065 4.403 4.527 -0.097 0.000 0.297 231 F C 1.697 177.452 175.800 -0.075 0.000 1.094 231 F CA 0.470 58.447 58.000 -0.037 0.000 1.290 231 F CB -0.293 38.697 39.000 -0.017 0.000 1.017 231 F HN 0.513 nan 8.300 nan 0.000 0.483 232 N N 0.980 119.774 118.700 0.158 0.000 2.381 232 N HA 0.088 4.791 4.740 -0.061 0.000 0.241 232 N C 0.440 175.958 175.510 0.013 0.000 1.279 232 N CA 0.522 53.606 53.050 0.056 0.000 0.896 232 N CB 0.574 39.091 38.487 0.050 0.000 1.118 232 N HN 0.142 nan 8.380 nan 0.000 0.438 233 G N -0.593 108.202 108.800 -0.008 0.000 2.547 233 G HA2 0.138 4.061 3.960 -0.061 0.000 0.291 233 G HA3 0.138 4.061 3.960 -0.061 0.000 0.291 233 G C -0.457 174.436 174.900 -0.012 0.000 1.211 233 G CA -0.602 44.488 45.100 -0.017 0.000 0.950 233 G HN 0.781 nan 8.290 nan 0.000 0.504 234 E N -0.814 119.377 120.200 -0.015 0.000 2.414 234 E HA 0.362 4.675 4.350 -0.061 0.000 0.263 234 E C 1.290 177.884 176.600 -0.010 0.000 1.000 234 E CA 0.815 57.207 56.400 -0.013 0.000 0.914 234 E CB 0.140 29.831 29.700 -0.015 0.000 0.948 234 E HN 1.065 nan 8.360 nan 0.000 0.444 235 G N 3.296 112.092 108.800 -0.008 0.000 2.176 235 G HA2 -0.282 3.641 3.960 -0.061 0.000 0.253 235 G HA3 -0.282 3.641 3.960 -0.061 0.000 0.253 235 G C -0.066 174.831 174.900 -0.006 0.000 0.979 235 G CA 0.461 45.557 45.100 -0.007 0.000 0.641 235 G HN 0.583 nan 8.290 nan 0.000 0.530 236 E N 0.359 120.557 120.200 -0.005 0.000 2.232 236 E HA 0.521 4.834 4.350 -0.061 0.000 0.264 236 E C -2.505 174.098 176.600 0.005 0.000 0.973 236 E CA -2.222 54.175 56.400 -0.004 0.000 0.849 236 E CB 1.140 30.835 29.700 -0.009 0.000 1.198 236 E HN 0.076 nan 8.360 nan 0.000 0.407 237 P HA -0.052 nan 4.420 nan 0.000 0.264 237 P C -0.866 176.452 177.300 0.030 0.000 1.193 237 P CA 0.236 63.345 63.100 0.016 0.000 0.763 237 P CB 0.371 32.080 31.700 0.015 0.000 0.810 238 E N 2.968 123.188 120.200 0.034 0.000 2.366 238 E HA 0.000 4.313 4.350 -0.061 0.000 0.266 238 E C -0.618 176.027 176.600 0.074 0.000 1.015 238 E CA 0.062 56.490 56.400 0.046 0.000 0.906 238 E CB 0.260 29.981 29.700 0.035 0.000 0.979 238 E HN 0.378 nan 8.360 nan 0.000 0.443 239 E N 5.004 125.269 120.200 0.109 0.000 2.220 239 E HA 0.238 4.551 4.350 -0.061 0.000 0.256 239 E C -0.571 176.138 176.600 0.182 0.000 0.881 239 E CA -0.513 55.996 56.400 0.182 0.000 0.766 239 E CB 1.351 31.207 29.700 0.261 0.000 1.187 239 E HN 0.477 nan 8.360 nan 0.000 0.419 240 L N 2.685 123.988 121.223 0.134 0.000 2.483 240 L HA 0.163 4.466 4.340 -0.061 0.000 0.276 240 L C 0.618 177.413 176.870 -0.125 0.000 1.213 240 L CA 0.160 55.027 54.840 0.045 0.000 0.843 240 L CB 0.280 42.389 42.059 0.083 0.000 1.107 240 L HN 0.556 nan 8.230 nan 0.000 0.487 241 M N 5.391 124.771 119.600 -0.368 0.000 2.725 241 M HA 0.320 4.763 4.480 -0.061 0.000 0.322 241 M C -0.745 175.391 176.300 -0.273 0.000 1.393 241 M CA -0.375 54.337 55.300 -0.981 0.000 1.452 241 M CB -0.089 32.187 32.600 -0.539 0.000 1.242 241 M HN 0.452 nan 8.290 nan 0.000 0.487 242 V N 0.520 120.334 119.914 -0.167 0.000 3.102 242 V HA 0.594 4.677 4.120 -0.061 0.000 0.312 242 V C -0.278 175.816 176.094 0.001 0.000 1.135 242 V CA -0.928 61.381 62.300 0.014 0.000 1.022 242 V CB 1.889 33.830 31.823 0.197 0.000 1.056 242 V HN 0.704 nan 8.190 nan 0.000 0.436 243 D N 2.174 122.587 120.400 0.022 0.000 2.689 243 D HA -0.157 4.446 4.640 -0.061 0.000 0.237 243 D C 0.315 176.415 176.300 -0.333 0.000 1.148 243 D CA 1.409 55.453 54.000 0.074 0.000 0.656 243 D CB -0.972 39.883 40.800 0.091 0.000 1.050 243 D HN 1.047 nan 8.370 nan 0.000 0.426 244 N N 0.349 118.750 118.700 -0.498 0.000 2.623 244 N HA 0.039 4.743 4.740 -0.061 0.000 0.263 244 N C -0.047 175.148 175.510 -0.525 0.000 1.218 244 N CA -0.498 51.896 53.050 -1.094 0.000 0.949 244 N CB -0.490 37.498 38.487 -0.832 0.000 1.270 244 N HN 0.470 nan 8.380 nan 0.000 0.507 245 W N -0.457 120.741 121.300 -0.170 0.000 2.736 245 W HA 0.549 5.172 4.660 -0.062 0.000 0.335 245 W C -0.587 176.087 176.519 0.257 0.000 1.059 245 W CA -1.109 56.320 57.345 0.139 0.000 1.226 245 W CB 0.760 30.277 29.460 0.094 0.000 1.416 245 W HN -0.146 nan 8.180 nan 0.000 0.505 246 R N 3.308 124.030 120.500 0.371 0.000 2.428 246 R HA 0.446 4.749 4.340 -0.061 0.000 0.294 246 R C -2.264 174.173 176.300 0.228 0.000 1.000 246 R CA -1.484 54.702 56.100 0.144 0.000 0.960 246 R CB 1.270 31.670 30.300 0.166 0.000 1.076 246 R HN 0.113 nan 8.270 nan 0.000 0.475 247 P HA 0.003 nan 4.420 nan 0.000 0.270 247 P C -1.163 176.180 177.300 0.070 0.000 1.223 247 P CA -0.040 63.171 63.100 0.185 0.000 0.785 247 P CB 0.656 32.380 31.700 0.039 0.000 0.923 248 A N 2.239 125.085 122.820 0.045 0.000 2.477 248 A HA 0.196 4.480 4.320 -0.061 0.000 0.246 248 A C 0.180 177.732 177.584 -0.053 0.000 1.078 248 A CA 0.051 52.060 52.037 -0.047 0.000 0.770 248 A CB -0.257 18.708 19.000 -0.059 0.000 1.011 248 A HN 0.404 nan 8.150 nan 0.000 0.494 249 Q N 0.805 120.561 119.800 -0.075 0.000 2.204 249 Q HA 0.451 4.755 4.340 -0.061 0.000 0.254 249 Q C -2.519 173.444 176.000 -0.061 0.000 0.981 249 Q CA -2.133 53.638 55.803 -0.054 0.000 0.897 249 Q CB 0.111 28.831 28.738 -0.030 0.000 1.273 249 Q HN 0.449 nan 8.270 nan 0.000 0.464 250 P HA 0.009 nan 4.420 nan 0.000 0.271 250 P C 0.532 177.809 177.300 -0.039 0.000 1.226 250 P CA -0.120 62.955 63.100 -0.042 0.000 0.765 250 P CB 0.470 32.152 31.700 -0.030 0.000 0.835 251 L N 4.426 125.614 121.223 -0.059 0.000 2.083 251 L HA -0.167 4.136 4.340 -0.061 0.000 0.209 251 L C 1.207 178.068 176.870 -0.014 0.000 1.083 251 L CA 1.794 56.598 54.840 -0.060 0.000 0.752 251 L CB -0.931 41.075 42.059 -0.089 0.000 0.899 251 L HN 0.434 nan 8.230 nan 0.000 0.433 252 K N -1.228 119.165 120.400 -0.012 0.000 1.791 252 K HA -0.376 3.908 4.320 -0.061 0.000 0.140 252 K C 0.505 177.111 176.600 0.011 0.000 1.312 252 K CA 1.872 58.161 56.287 0.003 0.000 0.382 252 K CB -1.252 31.256 32.500 0.014 0.000 0.635 252 K HN 0.338 nan 8.250 nan 0.000 0.838 253 N N 1.668 120.382 118.700 0.023 0.000 3.331 253 N HA 0.121 4.825 4.740 -0.061 0.000 0.303 253 N C -1.075 174.462 175.510 0.044 0.000 1.326 253 N CA -0.001 53.066 53.050 0.029 0.000 1.207 253 N CB 0.183 38.687 38.487 0.029 0.000 1.477 253 N HN 0.137 nan 8.380 nan 0.000 0.541 254 R N 0.218 120.744 120.500 0.043 0.000 2.808 254 R HA 0.351 4.654 4.340 -0.061 0.000 0.272 254 R C -1.207 175.123 176.300 0.051 0.000 0.995 254 R CA -0.787 55.355 56.100 0.069 0.000 0.917 254 R CB 2.071 32.436 30.300 0.108 0.000 1.217 254 R HN 0.202 nan 8.270 nan 0.000 0.471 255 Q N 2.100 121.947 119.800 0.079 0.000 2.337 255 Q HA 0.428 4.731 4.340 -0.061 0.000 0.270 255 Q C -1.327 174.737 176.000 0.107 0.000 1.043 255 Q CA -0.593 55.249 55.803 0.065 0.000 0.794 255 Q CB 1.748 30.522 28.738 0.059 0.000 1.281 255 Q HN 0.555 nan 8.270 nan 0.000 0.446 256 I N 4.186 124.799 120.570 0.072 0.000 2.304 256 I HA 0.279 4.413 4.170 -0.061 0.000 0.291 256 I C -0.168 176.038 176.117 0.147 0.000 1.018 256 I CA -0.337 61.039 61.300 0.127 0.000 1.260 256 I CB 0.988 38.992 38.000 0.006 0.000 1.390 256 I HN 0.430 nan 8.210 nan 0.000 0.475 257 K N 4.964 125.479 120.400 0.192 0.000 2.098 257 K HA 0.786 5.069 4.320 -0.061 0.000 0.261 257 K C -0.464 176.230 176.600 0.157 0.000 0.987 257 K CA -0.632 55.732 56.287 0.129 0.000 0.916 257 K CB 1.837 34.391 32.500 0.090 0.000 1.039 257 K HN 0.644 nan 8.250 nan 0.000 0.455 258 A N 0.508 123.327 122.820 -0.002 0.000 2.374 258 A HA 0.318 4.601 4.320 -0.061 0.000 0.317 258 A C 0.301 177.693 177.584 -0.321 0.000 1.094 258 A CA -0.696 51.205 52.037 -0.227 0.000 0.765 258 A CB 1.204 19.902 19.000 -0.503 0.000 1.268 258 A HN 0.725 nan 8.150 nan 0.000 0.438 259 S N 0.293 115.710 115.700 -0.472 0.000 2.597 259 S HA 0.470 4.904 4.470 -0.061 0.000 0.224 259 S C -0.012 174.614 174.600 0.044 0.000 0.955 259 S CA 0.015 57.997 58.200 -0.363 0.000 0.933 259 S CB -0.951 61.709 63.200 -0.900 0.000 0.788 259 S HN 1.273 nan 8.310 nan 0.000 0.488 260 F N -0.159 119.794 119.950 0.005 0.000 2.685 260 F HA 0.880 5.370 4.527 -0.062 0.000 0.315 260 F C -0.952 174.749 175.800 -0.164 0.000 1.126 260 F CA -1.320 56.645 58.000 -0.059 0.000 0.950 260 F CB 1.057 39.939 39.000 -0.196 0.000 1.360 260 F HN 0.109 nan 8.300 nan 0.000 0.469 261 K N 0.000 120.248 120.400 -0.253 0.000 2.780 261 K HA 0.000 4.283 4.320 -0.061 0.000 0.191 261 K CA 0.000 56.076 56.287 -0.351 0.000 0.838 261 K CB 0.000 32.028 32.500 -0.787 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543