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 2cba_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 0.000 175.414 175.328 0.143 0.000 0.993 3 H CA 0.000 56.061 56.048 0.022 0.000 1.023 3 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 4 H N 1.706 120.548 119.070 -0.379 0.000 2.511 4 H HA 0.180 4.705 4.556 -0.051 0.000 0.346 4 H C -0.096 175.166 175.328 -0.110 0.000 1.128 4 H CA -0.113 55.779 56.048 -0.260 0.000 1.342 4 H CB 0.146 29.749 29.762 -0.265 0.000 1.470 4 H HN 0.488 nan 8.280 nan 0.000 0.546 5 W N 2.634 123.796 121.300 -0.229 0.000 2.137 5 W HA 0.475 5.128 4.660 -0.011 0.000 0.344 5 W C -0.363 176.022 176.519 -0.222 0.000 1.286 5 W CA -0.148 57.042 57.345 -0.258 0.000 1.240 5 W CB -0.113 28.914 29.460 -0.721 0.000 1.141 5 W HN 0.645 nan 8.180 nan 0.000 0.579 6 G N 1.313 110.194 108.800 0.135 0.000 2.604 6 G HA2 0.358 4.288 3.960 -0.049 0.000 0.242 6 G HA3 0.358 4.288 3.960 -0.049 0.000 0.242 6 G C -1.821 172.998 174.900 -0.134 0.000 1.208 6 G CA -0.732 44.253 45.100 -0.192 0.000 0.912 6 G HN 0.464 nan 8.290 nan 0.000 0.502 7 Y N 0.917 121.187 120.300 -0.051 0.000 2.682 7 Y HA 0.479 4.992 4.550 -0.062 0.000 0.251 7 Y C 1.464 177.301 175.900 -0.105 0.000 1.172 7 Y CA -0.177 57.901 58.100 -0.037 0.000 1.186 7 Y CB 1.004 39.438 38.460 -0.043 0.000 1.216 7 Y HN 0.657 nan 8.280 nan 0.000 0.540 8 G N 0.109 108.902 108.800 -0.010 0.000 2.543 8 G HA2 0.156 4.087 3.960 -0.049 0.000 0.290 8 G HA3 0.156 4.087 3.960 -0.049 0.000 0.290 8 G C 0.817 175.698 174.900 -0.031 0.000 1.310 8 G CA -0.361 44.732 45.100 -0.011 0.000 1.025 8 G HN 0.123 nan 8.290 nan 0.000 0.502 9 K N -1.081 119.267 120.400 -0.087 0.000 2.147 9 K HA -0.070 4.221 4.320 -0.049 0.000 0.205 9 K C 1.881 178.312 176.600 -0.281 0.000 1.049 9 K CA 1.697 57.861 56.287 -0.205 0.000 0.936 9 K CB -0.342 31.944 32.500 -0.356 0.000 0.722 9 K HN 0.648 nan 8.250 nan 0.000 0.446 10 H N -1.194 117.848 119.070 -0.046 0.000 2.563 10 H HA 0.153 4.678 4.556 -0.051 0.000 0.264 10 H C 0.159 175.196 175.328 -0.484 0.000 0.957 10 H CA 0.736 56.650 56.048 -0.223 0.000 1.173 10 H CB 0.301 29.994 29.762 -0.115 0.000 1.420 10 H HN 0.378 nan 8.280 nan 0.000 0.551 11 N N -0.543 118.083 118.700 -0.123 0.000 2.217 11 N HA 0.090 4.801 4.740 -0.049 0.000 0.239 11 N C 0.562 176.214 175.510 0.238 0.000 1.330 11 N CA 0.158 53.216 53.050 0.014 0.000 0.838 11 N CB -0.098 38.437 38.487 0.079 0.000 1.287 11 N HN 0.135 nan 8.380 nan 0.000 0.498 12 G N 1.300 110.190 108.800 0.150 0.000 2.611 12 G HA2 0.299 4.230 3.960 -0.049 0.000 0.273 12 G HA3 0.299 4.230 3.960 -0.049 0.000 0.273 12 G C -1.498 173.102 174.900 -0.501 0.000 1.305 12 G CA -1.063 44.016 45.100 -0.035 0.000 1.010 12 G HN -0.067 nan 8.290 nan 0.000 0.509 13 P HA -0.095 nan 4.420 nan 0.000 0.217 13 P C 1.508 178.307 177.300 -0.834 0.000 1.148 13 P CA 0.984 63.046 63.100 -1.730 0.000 0.828 13 P CB 0.250 31.218 31.700 -1.219 0.000 0.783 14 E N -1.839 118.097 120.200 -0.440 0.000 2.478 14 E HA -0.132 4.188 4.350 -0.049 0.000 0.198 14 E C 1.465 177.963 176.600 -0.171 0.000 1.046 14 E CA 0.842 57.075 56.400 -0.278 0.000 0.870 14 E CB -0.609 28.916 29.700 -0.291 0.000 0.818 14 E HN 0.534 nan 8.360 nan 0.000 0.527 15 H N -2.124 116.941 119.070 -0.008 0.000 2.648 15 H HA 0.014 4.541 4.556 -0.048 0.000 0.265 15 H C 1.167 176.635 175.328 0.234 0.000 0.961 15 H CA -0.064 56.068 56.048 0.139 0.000 1.185 15 H CB 0.213 30.061 29.762 0.143 0.000 1.449 15 H HN 0.205 nan 8.280 nan 0.000 0.523 16 W N 1.883 123.304 121.300 0.202 0.000 2.331 16 W HA -0.170 4.462 4.660 -0.048 0.000 0.291 16 W C 2.398 179.017 176.519 0.166 0.000 1.214 16 W CA 1.446 58.897 57.345 0.177 0.000 1.228 16 W CB -1.304 28.192 29.460 0.059 0.000 1.135 16 W HN 0.589 nan 8.180 nan 0.000 0.537 17 H N -0.863 118.386 119.070 0.299 0.000 2.457 17 H HA -0.061 4.466 4.556 -0.049 0.000 0.297 17 H C 1.861 177.260 175.328 0.118 0.000 1.092 17 H CA 1.880 58.036 56.048 0.180 0.000 1.309 17 H CB -0.632 29.188 29.762 0.097 0.000 1.382 17 H HN 0.048 nan 8.280 nan 0.000 0.535 18 K N 0.043 120.138 120.400 -0.507 0.000 2.097 18 K HA -0.102 4.189 4.320 -0.049 0.000 0.205 18 K C 1.189 177.673 176.600 -0.194 0.000 1.050 18 K CA 1.446 57.524 56.287 -0.348 0.000 0.938 18 K CB 0.177 32.503 32.500 -0.289 0.000 0.718 18 K HN 0.436 nan 8.250 nan 0.000 0.442 19 D N -0.822 119.455 120.400 -0.204 0.000 2.338 19 D HA 0.030 4.640 4.640 -0.049 0.000 0.208 19 D C -0.286 175.493 176.300 -0.869 0.000 0.997 19 D CA 0.693 54.382 54.000 -0.519 0.000 0.880 19 D CB 0.465 40.913 40.800 -0.587 0.000 0.980 19 D HN 0.019 nan 8.370 nan 0.000 0.509 20 F N 0.429 120.386 119.950 0.012 0.000 2.564 20 F HA 0.306 4.803 4.527 -0.051 0.000 0.361 20 F C -1.819 174.007 175.800 0.044 0.000 1.161 20 F CA -2.072 55.924 58.000 -0.007 0.000 1.198 20 F CB 1.841 40.790 39.000 -0.085 0.000 1.424 20 F HN -0.239 nan 8.300 nan 0.000 0.517 21 P HA -0.158 nan 4.420 nan 0.000 0.221 21 P C 2.001 179.384 177.300 0.138 0.000 1.145 21 P CA 1.189 64.367 63.100 0.130 0.000 0.795 21 P CB 0.443 32.187 31.700 0.073 0.000 0.775 22 I N -0.939 119.713 120.570 0.136 0.000 2.850 22 I HA -0.200 3.940 4.170 -0.049 0.000 0.266 22 I C 1.806 177.994 176.117 0.118 0.000 1.257 22 I CA 0.507 61.871 61.300 0.107 0.000 1.465 22 I CB -0.174 37.878 38.000 0.086 0.000 1.091 22 I HN -0.101 nan 8.210 nan 0.000 0.467 23 A N 0.440 123.361 122.820 0.169 0.000 2.032 23 A HA -0.216 4.075 4.320 -0.049 0.000 0.221 23 A C 2.007 179.657 177.584 0.112 0.000 1.165 23 A CA 1.426 53.566 52.037 0.172 0.000 0.645 23 A CB -0.325 18.837 19.000 0.270 0.000 0.807 23 A HN 0.443 nan 8.150 nan 0.000 0.453 24 K N 0.067 120.522 120.400 0.093 0.000 2.493 24 K HA 0.202 4.493 4.320 -0.049 0.000 0.207 24 K C 0.883 177.508 176.600 0.042 0.000 1.033 24 K CA 0.100 56.411 56.287 0.040 0.000 1.161 24 K CB 0.325 32.836 32.500 0.018 0.000 0.873 24 K HN 0.412 nan 8.250 nan 0.000 0.491 25 G N 0.901 109.736 108.800 0.057 0.000 2.683 25 G HA2 -0.048 3.882 3.960 -0.049 0.000 0.260 25 G HA3 -0.048 3.882 3.960 -0.049 0.000 0.260 25 G C 0.545 175.475 174.900 0.049 0.000 1.238 25 G CA -0.341 44.791 45.100 0.054 0.000 0.934 25 G HN 0.114 nan 8.290 nan 0.000 0.534 26 E N -0.698 119.533 120.200 0.051 0.000 2.478 26 E HA -0.011 4.310 4.350 -0.049 0.000 0.194 26 E C 1.379 178.023 176.600 0.073 0.000 1.045 26 E CA 0.266 56.697 56.400 0.052 0.000 0.868 26 E CB 0.317 30.046 29.700 0.047 0.000 0.885 26 E HN 0.650 nan 8.360 nan 0.000 0.505 27 R N 0.282 120.836 120.500 0.089 0.000 2.638 27 R HA 0.223 4.534 4.340 -0.049 0.000 0.269 27 R C -0.252 176.142 176.300 0.157 0.000 1.393 27 R CA -0.391 55.788 56.100 0.132 0.000 1.531 27 R CB 0.302 30.679 30.300 0.128 0.000 1.327 27 R HN -0.255 nan 8.270 nan 0.000 0.709 28 Q N 0.762 120.641 119.800 0.132 0.000 2.227 28 Q HA 0.438 4.749 4.340 -0.049 0.000 0.245 28 Q C -0.526 175.563 176.000 0.149 0.000 0.926 28 Q CA -0.352 55.529 55.803 0.131 0.000 0.895 28 Q CB 2.244 31.033 28.738 0.085 0.000 1.230 28 Q HN 0.383 nan 8.270 nan 0.000 0.450 29 S N 2.002 117.788 115.700 0.142 0.000 2.600 29 S HA 0.651 5.091 4.470 -0.049 0.000 0.300 29 S C -2.313 172.253 174.600 -0.056 0.000 1.087 29 S CA -1.131 57.096 58.200 0.046 0.000 0.965 29 S CB 1.944 65.174 63.200 0.050 0.000 1.089 29 S HN 0.453 nan 8.310 nan 0.000 0.496 30 P HA 0.439 nan 4.420 nan 0.000 0.279 30 P C -0.896 176.210 177.300 -0.324 0.000 1.282 30 P CA -0.371 62.368 63.100 -0.601 0.000 0.788 30 P CB 0.512 31.703 31.700 -0.849 0.000 1.139 31 V N -4.396 115.310 119.914 -0.346 0.000 3.160 31 V HA 0.566 4.657 4.120 -0.049 0.000 0.310 31 V C -0.798 175.201 176.094 -0.158 0.000 1.181 31 V CA -1.082 61.075 62.300 -0.238 0.000 1.047 31 V CB 1.440 33.030 31.823 -0.389 0.000 1.068 31 V HN 0.432 nan 8.190 nan 0.000 0.441 32 D N 0.567 120.877 120.400 -0.149 0.000 2.256 32 D HA 0.464 5.075 4.640 -0.049 0.000 0.250 32 D C -0.445 175.741 176.300 -0.190 0.000 1.093 32 D CA -0.174 53.751 54.000 -0.124 0.000 0.882 32 D CB 1.056 41.794 40.800 -0.103 0.000 1.185 32 D HN 0.639 nan 8.370 nan 0.000 0.437 33 I N 3.321 123.755 120.570 -0.227 0.000 2.291 33 I HA 0.116 4.257 4.170 -0.049 0.000 0.290 33 I C -0.054 175.867 176.117 -0.328 0.000 1.050 33 I CA -0.554 60.511 61.300 -0.392 0.000 1.245 33 I CB 0.858 38.446 38.000 -0.688 0.000 1.405 33 I HN 0.359 nan 8.210 nan 0.000 0.478 34 D N 4.952 125.211 120.400 -0.235 0.000 2.336 34 D HA 0.018 4.629 4.640 -0.049 0.000 0.249 34 D C 1.430 177.643 176.300 -0.146 0.000 1.213 34 D CA -0.232 53.690 54.000 -0.130 0.000 0.870 34 D CB 1.217 41.979 40.800 -0.064 0.000 1.076 34 D HN 0.642 nan 8.370 nan 0.000 0.483 35 T N 1.211 115.661 114.554 -0.173 0.000 2.962 35 T HA -0.158 4.163 4.350 -0.049 0.000 0.270 35 T C 1.324 175.900 174.700 -0.207 0.000 1.088 35 T CA 0.961 62.964 62.100 -0.163 0.000 1.127 35 T CB -0.243 68.553 68.868 -0.119 0.000 0.883 35 T HN 0.491 nan 8.240 nan 0.000 0.493 36 H N -0.066 119.026 119.070 0.036 0.000 2.553 36 H HA 0.253 4.780 4.556 -0.049 0.000 0.265 36 H C 1.469 176.808 175.328 0.019 0.000 0.964 36 H CA 0.838 56.906 56.048 0.033 0.000 1.156 36 H CB 0.367 30.140 29.762 0.018 0.000 1.411 36 H HN 0.401 nan 8.280 nan 0.000 0.558 37 T N -0.043 114.561 114.554 0.083 0.000 2.985 37 T HA 0.279 4.600 4.350 -0.049 0.000 0.254 37 T C 0.930 175.647 174.700 0.028 0.000 1.021 37 T CA 0.002 62.131 62.100 0.048 0.000 0.957 37 T CB 0.254 69.139 68.868 0.028 0.000 1.047 37 T HN 0.302 nan 8.240 nan 0.000 0.511 38 A N 2.104 124.937 122.820 0.023 0.000 2.477 38 A HA 0.428 4.719 4.320 -0.049 0.000 0.246 38 A C 0.382 178.000 177.584 0.057 0.000 1.078 38 A CA 0.066 52.133 52.037 0.051 0.000 0.770 38 A CB 0.220 19.296 19.000 0.128 0.000 1.011 38 A HN -0.000 nan 8.150 nan 0.000 0.494 39 K N 2.157 122.589 120.400 0.053 0.000 2.248 39 K HA 0.194 4.485 4.320 -0.049 0.000 0.281 39 K C -0.971 175.642 176.600 0.021 0.000 1.054 39 K CA -0.423 55.887 56.287 0.038 0.000 0.903 39 K CB 0.499 33.011 32.500 0.020 0.000 1.077 39 K HN 0.634 nan 8.250 nan 0.000 0.474 40 Y N 3.146 123.387 120.300 -0.099 0.000 2.526 40 Y HA 0.071 4.591 4.550 -0.049 0.000 0.330 40 Y C -0.303 175.538 175.900 -0.098 0.000 1.156 40 Y CA -0.248 57.758 58.100 -0.157 0.000 1.419 40 Y CB 0.480 38.849 38.460 -0.152 0.000 1.250 40 Y HN 0.489 nan 8.280 nan 0.000 0.540 41 D N 8.860 128.828 120.400 -0.719 0.000 2.462 41 D HA 0.286 4.897 4.640 -0.049 0.000 0.245 41 D C -2.244 173.596 176.300 -0.766 0.000 1.122 41 D CA -2.491 51.160 54.000 -0.583 0.000 0.864 41 D CB 1.806 42.453 40.800 -0.254 0.000 1.098 41 D HN 0.385 nan 8.370 nan 0.000 0.541 42 P HA -0.065 nan 4.420 nan 0.000 0.237 42 P C 0.933 178.109 177.300 -0.207 0.000 1.178 42 P CA 0.414 63.231 63.100 -0.472 0.000 0.766 42 P CB 0.244 31.794 31.700 -0.250 0.000 0.876 43 S N -1.128 114.461 115.700 -0.186 0.000 2.527 43 S HA 0.055 4.496 4.470 -0.049 0.000 0.222 43 S C 0.884 175.446 174.600 -0.064 0.000 0.985 43 S CA -0.264 57.880 58.200 -0.094 0.000 0.921 43 S CB -0.953 62.203 63.200 -0.073 0.000 0.772 43 S HN 0.040 nan 8.310 nan 0.000 0.529 44 L N 2.274 123.443 121.223 -0.089 0.000 2.380 44 L HA 0.339 4.649 4.340 -0.049 0.000 0.273 44 L C 0.303 177.186 176.870 0.021 0.000 1.138 44 L CA -0.361 54.475 54.840 -0.007 0.000 0.832 44 L CB 0.837 42.890 42.059 -0.011 0.000 1.124 44 L HN 0.159 nan 8.230 nan 0.000 0.454 45 K N 3.633 124.072 120.400 0.064 0.000 2.098 45 K HA 0.395 4.686 4.320 -0.049 0.000 0.257 45 K C -2.331 174.346 176.600 0.128 0.000 0.999 45 K CA -1.698 54.625 56.287 0.061 0.000 0.924 45 K CB 0.424 32.942 32.500 0.031 0.000 1.028 45 K HN 0.270 nan 8.250 nan 0.000 0.466 46 P HA 0.019 nan 4.420 nan 0.000 0.269 46 P C -0.572 176.767 177.300 0.064 0.000 1.215 46 P CA -0.030 63.138 63.100 0.114 0.000 0.780 46 P CB 0.462 32.187 31.700 0.041 0.000 0.898 47 L N 1.141 122.393 121.223 0.048 0.000 2.453 47 L HA 0.286 4.596 4.340 -0.049 0.000 0.261 47 L C 0.830 177.632 176.870 -0.113 0.000 1.179 47 L CA 0.229 55.002 54.840 -0.112 0.000 0.813 47 L CB 0.591 42.532 42.059 -0.197 0.000 1.110 47 L HN 0.352 nan 8.230 nan 0.000 0.466 48 S N 1.564 117.171 115.700 -0.154 0.000 2.733 48 S HA 0.481 4.921 4.470 -0.049 0.000 0.307 48 S C -0.837 173.630 174.600 -0.221 0.000 1.127 48 S CA -0.643 57.467 58.200 -0.150 0.000 1.097 48 S CB 0.899 64.034 63.200 -0.109 0.000 1.003 48 S HN 0.260 nan 8.310 nan 0.000 0.477 49 V N 5.207 124.957 119.914 -0.274 0.000 2.333 49 V HA 0.447 4.537 4.120 -0.049 0.000 0.274 49 V C -0.138 175.717 176.094 -0.398 0.000 1.028 49 V CA -0.524 61.496 62.300 -0.468 0.000 0.851 49 V CB 1.238 32.705 31.823 -0.593 0.000 1.000 49 V HN 0.883 nan 8.190 nan 0.000 0.456 50 S N 5.352 120.888 115.700 -0.273 0.000 2.516 50 S HA 0.461 4.902 4.470 -0.049 0.000 0.268 50 S C -0.306 174.356 174.600 0.104 0.000 1.251 50 S CA -0.402 57.744 58.200 -0.089 0.000 1.153 50 S CB 0.206 63.387 63.200 -0.031 0.000 1.009 50 S HN 0.644 nan 8.310 nan 0.000 0.479 51 Y N 1.713 121.994 120.300 -0.031 0.000 2.584 51 Y HA 0.135 4.657 4.550 -0.047 0.000 0.254 51 Y C 1.708 177.601 175.900 -0.011 0.000 1.177 51 Y CA -1.527 56.556 58.100 -0.029 0.000 1.216 51 Y CB -0.219 38.216 38.460 -0.042 0.000 1.172 51 Y HN 0.595 nan 8.280 nan 0.000 0.529 52 D N -0.766 119.713 120.400 0.132 0.000 2.264 52 D HA -0.149 4.461 4.640 -0.049 0.000 0.208 52 D C 0.839 177.182 176.300 0.071 0.000 0.966 52 D CA 0.981 55.027 54.000 0.077 0.000 0.864 52 D CB 0.094 40.918 40.800 0.040 0.000 0.933 52 D HN 0.305 nan 8.370 nan 0.000 0.499 53 Q N 0.296 120.143 119.800 0.079 0.000 2.220 53 Q HA 0.330 4.640 4.340 -0.049 0.000 0.205 53 Q C 0.311 176.366 176.000 0.092 0.000 0.865 53 Q CA -0.245 55.600 55.803 0.070 0.000 0.960 53 Q CB 1.088 29.859 28.738 0.056 0.000 1.097 53 Q HN 0.283 nan 8.270 nan 0.000 0.493 54 A N 1.334 124.218 122.820 0.107 0.000 2.565 54 A HA 0.161 4.452 4.320 -0.049 0.000 0.237 54 A C 0.103 177.825 177.584 0.231 0.000 1.053 54 A CA 0.631 52.760 52.037 0.153 0.000 0.755 54 A CB 0.212 19.263 19.000 0.085 0.000 0.980 54 A HN 0.080 nan 8.150 nan 0.000 0.506 55 T N 2.652 117.392 114.554 0.310 0.000 2.912 55 T HA 0.451 4.771 4.350 -0.049 0.000 0.326 55 T C 0.220 175.010 174.700 0.151 0.000 1.080 55 T CA -0.060 62.159 62.100 0.198 0.000 1.000 55 T CB 0.521 69.459 68.868 0.118 0.000 1.008 55 T HN 0.923 nan 8.240 nan 0.000 0.473 56 S N 3.221 118.886 115.700 -0.058 0.000 2.601 56 S HA 0.563 5.004 4.470 -0.049 0.000 0.271 56 S C 0.786 175.241 174.600 -0.241 0.000 1.305 56 S CA -0.847 57.026 58.200 -0.546 0.000 1.022 56 S CB 1.019 63.915 63.200 -0.506 0.000 0.940 56 S HN 0.590 nan 8.310 nan 0.000 0.525 57 L N 0.308 121.382 121.223 -0.248 0.000 2.663 57 L HA 0.489 4.799 4.340 -0.049 0.000 0.218 57 L C 1.080 177.921 176.870 -0.049 0.000 1.043 57 L CA 0.012 54.789 54.840 -0.105 0.000 0.876 57 L CB 0.279 42.294 42.059 -0.074 0.000 1.263 57 L HN 0.740 nan 8.230 nan 0.000 0.486 58 R N -0.202 120.258 120.500 -0.068 0.000 2.716 58 R HA 0.538 4.849 4.340 -0.049 0.000 0.271 58 R C -2.055 174.190 176.300 -0.091 0.000 1.028 58 R CA -0.579 55.507 56.100 -0.024 0.000 0.883 58 R CB 2.661 32.929 30.300 -0.052 0.000 1.250 58 R HN -0.029 nan 8.270 nan 0.000 0.465 59 I N 3.251 123.745 120.570 -0.127 0.000 2.509 59 I HA 0.521 4.661 4.170 -0.049 0.000 0.293 59 I C -1.785 174.241 176.117 -0.152 0.000 1.020 59 I CA -1.116 60.030 61.300 -0.257 0.000 1.088 59 I CB 1.807 39.466 38.000 -0.568 0.000 1.267 59 I HN 0.600 nan 8.210 nan 0.000 0.430 60 L N 7.680 128.847 121.223 -0.094 0.000 2.431 60 L HA 0.533 4.843 4.340 -0.049 0.000 0.266 60 L C -1.339 175.536 176.870 0.008 0.000 0.978 60 L CA -0.325 54.485 54.840 -0.049 0.000 0.822 60 L CB 1.815 43.848 42.059 -0.043 0.000 1.310 60 L HN 0.608 nan 8.230 nan 0.000 0.409 61 N N 2.701 121.401 118.700 -0.001 0.000 2.420 61 N HA 0.163 4.873 4.740 -0.049 0.000 0.249 61 N C -0.201 175.311 175.510 0.003 0.000 1.033 61 N CA -0.181 52.892 53.050 0.037 0.000 0.944 61 N CB 0.716 39.206 38.487 0.004 0.000 1.113 61 N HN 0.792 nan 8.380 nan 0.000 0.502 62 N N 3.074 121.778 118.700 0.007 0.000 2.270 62 N HA 0.147 4.858 4.740 -0.049 0.000 0.198 62 N C 1.034 176.414 175.510 -0.216 0.000 1.117 62 N CA 0.340 53.370 53.050 -0.034 0.000 0.845 62 N CB 0.054 38.570 38.487 0.050 0.000 0.980 62 N HN 0.647 nan 8.380 nan 0.000 0.486 63 G N -0.258 108.406 108.800 -0.226 0.000 2.195 63 G HA2 -0.320 3.611 3.960 -0.049 0.000 0.246 63 G HA3 -0.320 3.611 3.960 -0.049 0.000 0.246 63 G C 0.470 175.106 174.900 -0.440 0.000 0.984 63 G CA 0.601 45.481 45.100 -0.367 0.000 0.633 63 G HN 0.635 nan 8.290 nan 0.000 0.525 64 H N -0.389 118.780 119.070 0.165 0.000 3.457 64 H HA 0.706 5.273 4.556 0.019 0.000 0.255 64 H C 1.059 176.516 175.328 0.214 0.000 1.082 64 H CA 0.888 57.115 56.048 0.298 0.000 1.189 64 H CB 0.854 30.762 29.762 0.243 0.000 1.511 64 H HN 1.067 nan 8.280 nan 0.000 0.527 65 A N 0.573 123.505 122.820 0.188 0.000 2.483 65 A HA 0.525 4.816 4.320 -0.049 0.000 0.306 65 A C -1.843 175.853 177.584 0.187 0.000 1.137 65 A CA -0.845 51.268 52.037 0.125 0.000 0.626 65 A CB 0.390 19.368 19.000 -0.037 0.000 1.352 65 A HN 0.191 nan 8.150 nan 0.000 0.508 66 F N 0.174 120.217 119.950 0.154 0.000 2.507 66 F HA 0.752 5.237 4.527 -0.070 0.000 0.325 66 F C -0.541 175.264 175.800 0.007 0.000 1.116 66 F CA -0.809 57.196 58.000 0.009 0.000 0.930 66 F CB 1.235 40.170 39.000 -0.108 0.000 1.146 66 F HN 0.489 nan 8.300 nan 0.000 0.447 67 N N 2.199 120.927 118.700 0.046 0.000 2.399 67 N HA 0.567 5.277 4.740 -0.049 0.000 0.295 67 N C -1.542 173.856 175.510 -0.187 0.000 1.048 67 N CA -1.000 52.007 53.050 -0.071 0.000 0.886 67 N CB 2.610 41.069 38.487 -0.046 0.000 1.185 67 N HN 0.431 nan 8.380 nan 0.000 0.487 68 V N 2.250 121.890 119.914 -0.456 0.000 2.383 68 V HA 0.195 4.286 4.120 -0.049 0.000 0.275 68 V C -0.026 175.824 176.094 -0.406 0.000 1.036 68 V CA -0.352 61.588 62.300 -0.599 0.000 0.889 68 V CB 0.980 32.139 31.823 -1.106 0.000 0.985 68 V HN 0.656 nan 8.190 nan 0.000 0.459 69 E N 3.784 123.796 120.200 -0.313 0.000 2.214 69 E HA 0.614 4.935 4.350 -0.049 0.000 0.274 69 E C -1.375 175.024 176.600 -0.336 0.000 0.977 69 E CA -0.401 55.900 56.400 -0.166 0.000 0.827 69 E CB 1.985 31.619 29.700 -0.110 0.000 1.130 69 E HN 0.496 nan 8.360 nan 0.000 0.394 70 F N 0.552 120.493 119.950 -0.014 0.000 2.579 70 F HA 0.171 4.669 4.527 -0.048 0.000 0.324 70 F C 0.273 176.095 175.800 0.038 0.000 1.058 70 F CA -1.002 57.011 58.000 0.022 0.000 0.944 70 F CB 1.329 40.336 39.000 0.012 0.000 1.245 70 F HN 0.300 nan 8.300 nan 0.000 0.477 71 D N 1.610 122.141 120.400 0.217 0.000 2.358 71 D HA 0.065 4.675 4.640 -0.049 0.000 0.258 71 D C -0.102 176.317 176.300 0.197 0.000 1.223 71 D CA -0.010 54.086 54.000 0.160 0.000 0.886 71 D CB 0.495 41.365 40.800 0.118 0.000 1.120 71 D HN 0.537 nan 8.370 nan 0.000 0.482 72 D N 1.000 121.531 120.400 0.218 0.000 2.559 72 D HA -0.043 4.567 4.640 -0.049 0.000 0.234 72 D C 0.768 177.236 176.300 0.279 0.000 1.226 72 D CA -0.230 53.930 54.000 0.267 0.000 0.830 72 D CB -0.374 40.704 40.800 0.463 0.000 1.028 72 D HN 0.191 nan 8.370 nan 0.000 0.492 73 S N -1.108 114.706 115.700 0.190 0.000 2.562 73 S HA 0.060 4.501 4.470 -0.049 0.000 0.221 73 S C 0.682 175.358 174.600 0.127 0.000 0.975 73 S CA 0.020 58.319 58.200 0.165 0.000 0.918 73 S CB -0.021 63.248 63.200 0.116 0.000 0.772 73 S HN 0.308 nan 8.310 nan 0.000 0.531 74 Q N -0.225 119.633 119.800 0.098 0.000 2.590 74 Q HA 0.322 4.632 4.340 -0.049 0.000 0.295 74 Q C -1.919 174.094 176.000 0.021 0.000 0.973 74 Q CA -0.952 54.883 55.803 0.054 0.000 0.768 74 Q CB 0.906 29.673 28.738 0.047 0.000 1.479 74 Q HN 0.010 nan 8.270 nan 0.000 0.419 75 D N 1.473 121.870 120.400 -0.005 0.000 2.671 75 D HA 0.075 4.686 4.640 -0.049 0.000 0.228 75 D C 0.162 176.466 176.300 0.006 0.000 1.102 75 D CA 0.531 54.516 54.000 -0.025 0.000 1.044 75 D CB 0.328 41.104 40.800 -0.041 0.000 1.113 75 D HN 0.289 nan 8.370 nan 0.000 0.480 76 K N 0.216 120.631 120.400 0.026 0.000 2.121 76 K HA 0.223 4.514 4.320 -0.049 0.000 0.203 76 K C 0.664 177.302 176.600 0.063 0.000 1.041 76 K CA 0.373 56.690 56.287 0.049 0.000 0.969 76 K CB 0.571 33.114 32.500 0.072 0.000 0.799 76 K HN 0.135 nan 8.250 nan 0.000 0.456 77 A N 1.777 124.630 122.820 0.055 0.000 2.310 77 A HA 0.511 4.801 4.320 -0.049 0.000 0.304 77 A C -0.612 177.068 177.584 0.161 0.000 1.231 77 A CA -0.652 51.452 52.037 0.111 0.000 0.799 77 A CB 0.670 19.599 19.000 -0.120 0.000 1.162 77 A HN 0.046 nan 8.150 nan 0.000 0.486 78 V N 0.569 120.606 119.914 0.206 0.000 3.040 78 V HA 0.911 5.001 4.120 -0.049 0.000 0.312 78 V C -1.067 175.063 176.094 0.061 0.000 1.115 78 V CA -1.015 61.363 62.300 0.130 0.000 0.998 78 V CB 1.710 33.542 31.823 0.014 0.000 1.042 78 V HN 1.042 nan 8.190 nan 0.000 0.433 79 L N 2.889 124.091 121.223 -0.034 0.000 2.365 79 L HA 0.910 5.221 4.340 -0.049 0.000 0.273 79 L C -0.386 176.391 176.870 -0.156 0.000 1.000 79 L CA -0.014 54.682 54.840 -0.239 0.000 0.819 79 L CB 1.543 43.223 42.059 -0.631 0.000 1.284 79 L HN 1.122 nan 8.230 nan 0.000 0.418 80 K N 3.033 123.333 120.400 -0.168 0.000 2.507 80 K HA 0.944 5.235 4.320 -0.049 0.000 0.284 80 K C -0.126 176.391 176.600 -0.138 0.000 1.038 80 K CA -0.567 55.656 56.287 -0.106 0.000 0.903 80 K CB 1.009 33.480 32.500 -0.047 0.000 1.531 80 K HN 1.069 nan 8.250 nan 0.000 0.430 81 G N -0.525 108.218 108.800 -0.094 0.000 2.584 81 G HA2 0.173 4.104 3.960 -0.049 0.000 0.229 81 G HA3 0.173 4.104 3.960 -0.049 0.000 0.229 81 G C 0.586 175.417 174.900 -0.114 0.000 1.320 81 G CA 0.400 45.450 45.100 -0.083 0.000 0.891 81 G HN 1.838 nan 8.290 nan 0.000 0.573 82 G N -0.778 107.981 108.800 -0.068 0.000 2.596 82 G HA2 -0.021 3.909 3.960 -0.049 0.000 0.295 82 G HA3 -0.021 3.909 3.960 -0.049 0.000 0.295 82 G C -0.491 174.406 174.900 -0.006 0.000 1.240 82 G CA 1.589 46.654 45.100 -0.057 0.000 0.985 82 G HN 1.576 nan 8.290 nan 0.000 0.555 83 P HA 0.283 nan 4.420 nan 0.000 0.255 83 P C 0.653 177.918 177.300 -0.058 0.000 1.248 83 P CA 0.192 63.283 63.100 -0.014 0.000 0.807 83 P CB 0.015 31.719 31.700 0.006 0.000 1.150 84 L N 0.514 121.671 121.223 -0.110 0.000 2.375 84 L HA 0.353 4.664 4.340 -0.049 0.000 0.271 84 L C 0.245 177.125 176.870 0.017 0.000 1.107 84 L CA -0.392 54.399 54.840 -0.082 0.000 0.806 84 L CB 0.481 42.405 42.059 -0.226 0.000 1.146 84 L HN -0.217 nan 8.230 nan 0.000 0.447 85 D N 2.091 122.548 120.400 0.095 0.000 2.344 85 D HA 0.568 5.178 4.640 -0.049 0.000 0.239 85 D C 0.351 176.712 176.300 0.102 0.000 1.064 85 D CA 0.221 54.262 54.000 0.069 0.000 0.829 85 D CB 1.925 42.752 40.800 0.045 0.000 1.129 85 D HN 0.779 nan 8.370 nan 0.000 0.506 86 G N 1.824 110.648 108.800 0.041 0.000 2.631 86 G HA2 -0.119 3.811 3.960 -0.049 0.000 0.504 86 G HA3 -0.119 3.811 3.960 -0.049 0.000 0.504 86 G C -0.657 174.267 174.900 0.040 0.000 1.306 86 G CA -0.918 44.170 45.100 -0.019 0.000 0.897 86 G HN 0.446 nan 8.290 nan 0.000 0.520 87 T N 0.787 115.288 114.554 -0.089 0.000 2.794 87 T HA 0.626 4.947 4.350 -0.049 0.000 0.280 87 T C -1.067 173.510 174.700 -0.206 0.000 0.987 87 T CA -0.038 62.022 62.100 -0.067 0.000 0.993 87 T CB 1.244 70.041 68.868 -0.119 0.000 0.939 87 T HN 0.503 nan 8.240 nan 0.000 0.449 88 Y N 1.770 121.963 120.300 -0.179 0.000 2.341 88 Y HA 0.480 4.999 4.550 -0.050 0.000 0.338 88 Y C 0.788 176.579 175.900 -0.181 0.000 0.965 88 Y CA -1.084 56.901 58.100 -0.190 0.000 1.108 88 Y CB 1.302 39.683 38.460 -0.132 0.000 1.180 88 Y HN 0.355 nan 8.280 nan 0.000 0.458 89 R N 2.663 122.981 120.500 -0.304 0.000 2.368 89 R HA 0.393 4.703 4.340 -0.049 0.000 0.302 89 R C -0.978 175.249 176.300 -0.122 0.000 1.002 89 R CA -1.163 54.770 56.100 -0.279 0.000 0.929 89 R CB 1.317 31.262 30.300 -0.592 0.000 1.073 89 R HN 0.533 nan 8.270 nan 0.000 0.464 90 L N 4.033 125.233 121.223 -0.038 0.000 2.455 90 L HA 0.087 4.397 4.340 -0.049 0.000 0.272 90 L C 0.581 177.408 176.870 -0.072 0.000 1.174 90 L CA 0.813 55.481 54.840 -0.286 0.000 0.869 90 L CB 0.539 42.282 42.059 -0.526 0.000 1.130 90 L HN 0.805 nan 8.230 nan 0.000 0.474 91 I N 2.358 122.948 120.570 0.033 0.000 3.718 91 I HA 0.182 4.322 4.170 -0.049 0.000 0.297 91 I C -0.307 175.915 176.117 0.174 0.000 1.220 91 I CA 0.056 61.466 61.300 0.185 0.000 1.381 91 I CB 0.271 38.420 38.000 0.249 0.000 1.238 91 I HN 0.895 nan 8.210 nan 0.000 0.448 92 Q N 0.390 120.259 119.800 0.115 0.000 2.633 92 Q HA 0.394 4.704 4.340 -0.049 0.000 0.289 92 Q C -1.241 174.859 176.000 0.167 0.000 0.940 92 Q CA -0.821 55.083 55.803 0.167 0.000 0.785 92 Q CB 1.298 30.066 28.738 0.049 0.000 1.467 92 Q HN 0.174 nan 8.270 nan 0.000 0.401 93 F N -1.309 118.719 119.950 0.130 0.000 2.593 93 F HA 0.935 5.437 4.527 -0.042 0.000 0.320 93 F C -0.632 175.113 175.800 -0.091 0.000 1.060 93 F CA -0.643 57.316 58.000 -0.068 0.000 0.940 93 F CB 1.988 40.908 39.000 -0.134 0.000 1.268 93 F HN 0.877 nan 8.300 nan 0.000 0.475 94 H N -0.809 118.305 119.070 0.073 0.000 2.948 94 H HA 0.587 5.117 4.556 -0.043 0.000 0.315 94 H C -2.342 172.802 175.328 -0.307 0.000 1.360 94 H CA -1.117 54.822 56.048 -0.181 0.000 1.125 94 H CB 1.630 31.299 29.762 -0.155 0.000 1.844 94 H HN 0.678 nan 8.280 nan 0.000 0.529 95 F N -0.077 119.803 119.950 -0.116 0.000 2.611 95 F HA 0.492 4.985 4.527 -0.056 0.000 0.324 95 F C 0.194 175.992 175.800 -0.002 0.000 1.061 95 F CA -0.663 57.363 58.000 0.042 0.000 0.954 95 F CB 1.899 41.020 39.000 0.202 0.000 1.301 95 F HN 0.417 nan 8.300 nan 0.000 0.482 96 H N 0.005 119.411 119.070 0.559 0.000 2.600 96 H HA 0.370 4.900 4.556 -0.044 0.000 0.357 96 H C -1.482 174.167 175.328 0.535 0.000 1.106 96 H CA -0.891 55.360 56.048 0.338 0.000 1.193 96 H CB 2.157 32.073 29.762 0.256 0.000 1.594 96 H HN 0.804 nan 8.280 nan 0.000 0.526 97 W N 1.400 122.945 121.300 0.408 0.000 3.018 97 W HA 0.674 5.293 4.660 -0.068 0.000 0.352 97 W C -0.906 175.831 176.519 0.363 0.000 1.230 97 W CA -1.340 56.211 57.345 0.343 0.000 1.162 97 W CB 0.493 30.177 29.460 0.373 0.000 1.483 97 W HN 0.700 nan 8.180 nan 0.000 0.584 98 G N -0.245 108.851 108.800 0.493 0.000 2.552 98 G HA2 0.434 4.364 3.960 -0.049 0.000 0.324 98 G HA3 0.434 4.364 3.960 -0.049 0.000 0.324 98 G C 0.202 175.331 174.900 0.381 0.000 1.217 98 G CA -0.431 44.907 45.100 0.397 0.000 0.989 98 G HN 0.938 nan 8.290 nan 0.000 0.490 99 S N -1.332 114.549 115.700 0.302 0.000 2.496 99 S HA 0.265 4.705 4.470 -0.049 0.000 0.224 99 S C 0.665 175.372 174.600 0.179 0.000 0.996 99 S CA 0.121 58.461 58.200 0.232 0.000 0.927 99 S CB -0.318 62.998 63.200 0.192 0.000 0.774 99 S HN 0.319 nan 8.310 nan 0.000 0.524 100 L N 0.576 121.897 121.223 0.164 0.000 2.350 100 L HA 0.506 4.816 4.340 -0.049 0.000 0.260 100 L C -0.043 176.880 176.870 0.088 0.000 1.015 100 L CA -0.929 53.976 54.840 0.108 0.000 0.821 100 L CB 1.412 43.523 42.059 0.088 0.000 1.370 100 L HN -0.199 nan 8.230 nan 0.000 0.416 101 D N 1.055 121.487 120.400 0.052 0.000 2.264 101 D HA -0.068 4.543 4.640 -0.049 0.000 0.208 101 D C 1.671 177.975 176.300 0.007 0.000 0.966 101 D CA 1.173 55.193 54.000 0.033 0.000 0.864 101 D CB 0.096 40.905 40.800 0.015 0.000 0.933 101 D HN 0.806 nan 8.370 nan 0.000 0.499 102 G N 0.047 108.844 108.800 -0.006 0.000 3.088 102 G HA2 0.016 3.946 3.960 -0.049 0.000 0.212 102 G HA3 0.016 3.946 3.960 -0.049 0.000 0.212 102 G C 0.425 175.271 174.900 -0.090 0.000 1.173 102 G CA -0.076 44.993 45.100 -0.052 0.000 0.779 102 G HN 0.340 nan 8.290 nan 0.000 0.540 103 Q N -3.293 116.463 119.800 -0.073 0.000 2.534 103 Q HA 0.610 4.921 4.340 -0.049 0.000 0.290 103 Q C 0.091 175.967 176.000 -0.208 0.000 0.991 103 Q CA -0.510 55.159 55.803 -0.224 0.000 0.783 103 Q CB 1.474 30.114 28.738 -0.162 0.000 1.470 103 Q HN 0.370 nan 8.270 nan 0.000 0.406 104 G N 0.523 108.960 108.800 -0.606 0.000 3.382 104 G HA2 -0.155 3.775 3.960 -0.049 0.000 0.214 104 G HA3 -0.155 3.775 3.960 -0.049 0.000 0.214 104 G C 0.078 174.854 174.900 -0.208 0.000 1.025 104 G CA 0.113 45.041 45.100 -0.287 0.000 0.869 104 G HN 1.130 nan 8.290 nan 0.000 0.458 105 S N 0.410 116.021 115.700 -0.150 0.000 2.614 105 S HA 0.614 5.055 4.470 -0.049 0.000 0.265 105 S C 0.825 175.418 174.600 -0.011 0.000 1.303 105 S CA 0.606 58.883 58.200 0.128 0.000 1.000 105 S CB 2.151 65.577 63.200 0.377 0.000 0.935 105 S HN 0.354 nan 8.310 nan 0.000 0.551 106 E N 0.488 120.782 120.200 0.156 0.000 2.065 106 E HA 0.046 4.367 4.350 -0.049 0.000 0.191 106 E C -0.077 176.504 176.600 -0.032 0.000 0.960 106 E CA 0.435 56.873 56.400 0.064 0.000 0.824 106 E CB -0.188 29.501 29.700 -0.019 0.000 0.793 106 E HN 0.765 nan 8.360 nan 0.000 0.459 107 H N 0.561 119.741 119.070 0.184 0.000 2.679 107 H HA 0.128 4.655 4.556 -0.049 0.000 0.369 107 H C 0.155 175.632 175.328 0.249 0.000 1.178 107 H CA 0.513 56.671 56.048 0.183 0.000 1.419 107 H CB 0.915 30.819 29.762 0.236 0.000 1.458 107 H HN 0.043 nan 8.280 nan 0.000 0.605 108 T N -1.363 113.310 114.554 0.198 0.000 2.916 108 T HA 0.624 4.945 4.350 -0.049 0.000 0.292 108 T C -0.936 173.744 174.700 -0.033 0.000 1.064 108 T CA -1.007 61.105 62.100 0.018 0.000 1.011 108 T CB 1.212 70.041 68.868 -0.065 0.000 1.152 108 T HN 0.276 nan 8.240 nan 0.000 0.510 109 V N 2.348 122.188 119.914 -0.124 0.000 2.376 109 V HA 0.371 4.462 4.120 -0.049 0.000 0.287 109 V C -0.587 175.430 176.094 -0.127 0.000 1.015 109 V CA -0.604 61.606 62.300 -0.150 0.000 0.834 109 V CB 0.805 32.580 31.823 -0.080 0.000 1.001 109 V HN 1.120 nan 8.190 nan 0.000 0.428 110 D N 4.623 124.949 120.400 -0.123 0.000 2.723 110 D HA -0.172 4.439 4.640 -0.049 0.000 0.236 110 D C 1.004 177.259 176.300 -0.075 0.000 1.138 110 D CA 0.930 54.888 54.000 -0.069 0.000 0.676 110 D CB -0.466 40.319 40.800 -0.025 0.000 1.069 110 D HN 0.830 nan 8.370 nan 0.000 0.430 111 K N -2.642 117.703 120.400 -0.092 0.000 3.472 111 K HA -0.261 4.030 4.320 -0.049 0.000 0.315 111 K C 0.529 177.050 176.600 -0.133 0.000 1.320 111 K CA 1.162 57.392 56.287 -0.094 0.000 0.962 111 K CB -1.305 31.153 32.500 -0.069 0.000 1.251 111 K HN 0.554 nan 8.250 nan 0.000 0.443 112 K N 2.241 122.536 120.400 -0.176 0.000 2.339 112 K HA 0.141 4.432 4.320 -0.049 0.000 0.286 112 K C -0.319 176.071 176.600 -0.349 0.000 1.050 112 K CA 0.074 56.193 56.287 -0.280 0.000 0.956 112 K CB 0.552 32.840 32.500 -0.354 0.000 0.990 112 K HN -0.009 nan 8.250 nan 0.000 0.475 113 K N 3.248 123.433 120.400 -0.358 0.000 2.138 113 K HA 0.224 4.515 4.320 -0.049 0.000 0.263 113 K C -0.913 175.436 176.600 -0.418 0.000 0.965 113 K CA -0.661 55.433 56.287 -0.322 0.000 0.868 113 K CB 1.021 33.340 32.500 -0.301 0.000 1.083 113 K HN 0.384 nan 8.250 nan 0.000 0.443 114 Y N -0.242 119.945 120.300 -0.189 0.000 2.480 114 Y HA 0.225 4.745 4.550 -0.050 0.000 0.323 114 Y C 1.323 177.208 175.900 -0.025 0.000 1.267 114 Y CA -0.256 57.790 58.100 -0.090 0.000 1.336 114 Y CB 1.176 39.619 38.460 -0.028 0.000 1.361 114 Y HN 0.740 nan 8.280 nan 0.000 0.518 115 A N 0.721 123.667 122.820 0.210 0.000 2.014 115 A HA 0.399 4.689 4.320 -0.049 0.000 0.218 115 A C 0.726 178.450 177.584 0.234 0.000 1.163 115 A CA 1.536 53.663 52.037 0.151 0.000 0.652 115 A CB -0.507 18.561 19.000 0.115 0.000 0.808 115 A HN 0.748 nan 8.150 nan 0.000 0.449 116 A N -1.666 121.343 122.820 0.315 0.000 2.586 116 A HA 0.658 4.949 4.320 -0.049 0.000 0.290 116 A C -1.067 176.789 177.584 0.454 0.000 1.086 116 A CA -0.253 52.041 52.037 0.427 0.000 0.665 116 A CB 0.714 20.007 19.000 0.488 0.000 1.279 116 A HN 0.211 nan 8.150 nan 0.000 0.423 117 E N 0.070 120.558 120.200 0.480 0.000 2.278 117 E HA 0.504 4.825 4.350 -0.049 0.000 0.272 117 E C -1.983 174.733 176.600 0.194 0.000 0.890 117 E CA -0.651 55.944 56.400 0.325 0.000 0.770 117 E CB 1.744 31.607 29.700 0.273 0.000 1.212 117 E HN 0.770 nan 8.360 nan 0.000 0.415 118 L N 4.635 125.902 121.223 0.072 0.000 2.289 118 L HA 0.418 4.729 4.340 -0.049 0.000 0.285 118 L C -1.441 175.349 176.870 -0.133 0.000 1.049 118 L CA -0.036 54.639 54.840 -0.276 0.000 0.804 118 L CB 0.897 42.776 42.059 -0.300 0.000 1.195 118 L HN 0.626 nan 8.230 nan 0.000 0.428 119 H N 5.541 124.451 119.070 -0.267 0.000 2.587 119 H HA 0.465 4.991 4.556 -0.050 0.000 0.325 119 H C -1.031 174.164 175.328 -0.222 0.000 1.012 119 H CA -0.868 55.081 56.048 -0.165 0.000 1.213 119 H CB 1.340 31.041 29.762 -0.102 0.000 1.431 119 H HN 0.501 nan 8.280 nan 0.000 0.492 120 L N 4.568 125.816 121.223 0.043 0.000 2.255 120 L HA 0.282 4.593 4.340 -0.049 0.000 0.289 120 L C -0.409 176.436 176.870 -0.042 0.000 1.046 120 L CA -0.705 54.136 54.840 0.003 0.000 0.816 120 L CB 1.093 43.189 42.059 0.062 0.000 1.197 120 L HN 0.351 nan 8.230 nan 0.000 0.427 121 V N 2.830 122.688 119.914 -0.092 0.000 2.439 121 V HA 0.397 4.488 4.120 -0.049 0.000 0.282 121 V C -0.500 175.537 176.094 -0.095 0.000 1.039 121 V CA -0.611 61.697 62.300 0.013 0.000 0.913 121 V CB 1.037 32.955 31.823 0.158 0.000 0.983 121 V HN 0.644 nan 8.190 nan 0.000 0.460 122 H N 3.147 122.315 119.070 0.164 0.000 2.821 122 H HA 0.653 5.181 4.556 -0.047 0.000 0.373 122 H C -0.839 174.732 175.328 0.405 0.000 1.165 122 H CA -0.742 55.433 56.048 0.212 0.000 1.154 122 H CB 1.598 31.430 29.762 0.118 0.000 1.765 122 H HN 0.781 nan 8.280 nan 0.000 0.549 123 W N 1.006 122.543 121.300 0.394 0.000 2.736 123 W HA 0.432 5.063 4.660 -0.049 0.000 0.335 123 W C -0.732 175.800 176.519 0.022 0.000 1.059 123 W CA -0.905 56.604 57.345 0.275 0.000 1.226 123 W CB 1.012 30.641 29.460 0.283 0.000 1.416 123 W HN 0.459 nan 8.180 nan 0.000 0.505 124 N N 3.227 121.896 118.700 -0.052 0.000 2.427 124 N HA -0.007 4.703 4.740 -0.049 0.000 0.269 124 N C 0.660 176.039 175.510 -0.218 0.000 1.235 124 N CA 0.592 53.259 53.050 -0.639 0.000 0.934 124 N CB 0.811 38.981 38.487 -0.528 0.000 1.121 124 N HN 0.538 nan 8.380 nan 0.000 0.480 128 Y N 1.849 122.198 120.300 0.083 0.000 2.490 128 Y HA 0.337 4.857 4.550 -0.049 0.000 0.281 128 Y C 1.892 177.855 175.900 0.105 0.000 1.174 128 Y CA 0.753 58.900 58.100 0.079 0.000 1.295 128 Y CB 0.680 39.165 38.460 0.041 0.000 1.062 128 Y HN 0.481 nan 8.280 nan 0.000 0.522 129 G N 0.598 109.592 108.800 0.322 0.000 2.507 129 G HA2 -0.373 3.557 3.960 -0.049 0.000 0.240 129 G HA3 -0.373 3.557 3.960 -0.049 0.000 0.240 129 G C -0.026 174.950 174.900 0.128 0.000 1.119 129 G CA 0.865 46.119 45.100 0.256 0.000 0.664 129 G HN 0.542 nan 8.290 nan 0.000 0.516 130 D N -2.241 118.052 120.400 -0.178 0.000 2.615 130 D HA 0.569 5.179 4.640 -0.049 0.000 0.267 130 D C 0.576 176.344 176.300 -0.886 0.000 1.236 130 D CA -0.330 53.253 54.000 -0.695 0.000 0.839 130 D CB -0.006 40.611 40.800 -0.304 0.000 1.380 130 D HN 0.214 nan 8.370 nan 0.000 0.433 131 F N 0.940 120.137 119.950 -1.254 0.000 2.095 131 F HA 0.061 4.561 4.527 -0.045 0.000 0.298 131 F C 2.198 177.773 175.800 -0.376 0.000 1.104 131 F CA 2.462 59.946 58.000 -0.860 0.000 1.232 131 F CB -0.439 38.131 39.000 -0.716 0.000 0.987 131 F HN 0.527 nan 8.300 nan 0.000 0.475 132 G N 0.163 108.818 108.800 -0.242 0.000 2.432 132 G HA2 -0.222 3.709 3.960 -0.049 0.000 0.219 132 G HA3 -0.222 3.709 3.960 -0.049 0.000 0.219 132 G C 1.724 176.473 174.900 -0.252 0.000 1.135 132 G CA 0.678 45.652 45.100 -0.210 0.000 0.767 132 G HN 0.197 nan 8.290 nan 0.000 0.550 133 K N 0.692 120.954 120.400 -0.230 0.000 2.186 133 K HA 0.241 4.531 4.320 -0.049 0.000 0.202 133 K C 2.843 179.264 176.600 -0.298 0.000 1.052 133 K CA 0.892 57.064 56.287 -0.191 0.000 0.965 133 K CB -0.608 31.846 32.500 -0.078 0.000 0.746 133 K HN 0.229 nan 8.250 nan 0.000 0.457 134 A N 1.674 124.327 122.820 -0.279 0.000 1.908 134 A HA -0.145 4.145 4.320 -0.049 0.000 0.218 134 A C 2.268 179.627 177.584 -0.376 0.000 1.181 134 A CA 2.096 53.976 52.037 -0.261 0.000 0.627 134 A CB -0.913 18.096 19.000 0.015 0.000 0.818 134 A HN 0.155 nan 8.150 nan 0.000 0.445 135 V N -2.989 116.636 119.914 -0.481 0.000 3.026 135 V HA -0.141 3.950 4.120 -0.049 0.000 0.265 135 V C 1.529 177.461 176.094 -0.271 0.000 1.121 135 V CA 1.915 63.980 62.300 -0.392 0.000 1.142 135 V CB -0.738 30.805 31.823 -0.467 0.000 0.730 135 V HN 0.502 nan 8.190 nan 0.000 0.503 136 Q N 0.265 119.894 119.800 -0.285 0.000 2.365 136 Q HA 0.257 4.568 4.340 -0.049 0.000 0.203 136 Q C 0.092 175.944 176.000 -0.248 0.000 0.929 136 Q CA 0.350 56.020 55.803 -0.223 0.000 0.948 136 Q CB 0.344 28.963 28.738 -0.197 0.000 1.043 136 Q HN 0.722 nan 8.270 nan 0.000 0.505 137 Q N -0.148 119.459 119.800 -0.322 0.000 2.377 137 Q HA 0.280 4.591 4.340 -0.049 0.000 0.271 137 Q C -1.843 174.067 176.000 -0.150 0.000 1.077 137 Q CA -2.012 53.600 55.803 -0.317 0.000 0.820 137 Q CB 1.646 29.938 28.738 -0.743 0.000 1.347 137 Q HN -0.120 nan 8.270 nan 0.000 0.444 138 P HA -0.137 nan 4.420 nan 0.000 0.220 138 P C 0.217 177.538 177.300 0.035 0.000 1.148 138 P CA 1.389 64.486 63.100 -0.005 0.000 0.803 138 P CB 0.318 32.028 31.700 0.017 0.000 0.782 139 D N -1.561 118.892 120.400 0.088 0.000 2.643 139 D HA 0.150 4.761 4.640 -0.049 0.000 0.244 139 D C 1.553 178.027 176.300 0.289 0.000 1.257 139 D CA -0.451 53.660 54.000 0.185 0.000 0.831 139 D CB -0.935 39.994 40.800 0.215 0.000 1.043 139 D HN 0.031 nan 8.370 nan 0.000 0.488 140 G N 0.192 109.082 108.800 0.149 0.000 2.430 140 G HA2 0.120 4.050 3.960 -0.049 0.000 0.216 140 G HA3 0.120 4.050 3.960 -0.049 0.000 0.216 140 G C 0.644 175.715 174.900 0.286 0.000 1.146 140 G CA 0.278 45.476 45.100 0.163 0.000 0.793 140 G HN 0.288 nan 8.290 nan 0.000 0.537 141 L N -0.351 121.013 121.223 0.235 0.000 2.333 141 L HA 0.745 5.056 4.340 -0.049 0.000 0.263 141 L C -0.685 176.234 176.870 0.083 0.000 1.014 141 L CA -1.169 53.829 54.840 0.263 0.000 0.820 141 L CB 2.445 44.553 42.059 0.083 0.000 1.352 141 L HN 0.032 nan 8.230 nan 0.000 0.421 142 A N 1.800 124.620 122.820 0.000 0.000 2.335 142 A HA 0.741 5.032 4.320 -0.049 0.000 0.304 142 A C -1.071 176.375 177.584 -0.230 0.000 1.118 142 A CA -0.442 51.373 52.037 -0.369 0.000 0.757 142 A CB 1.533 20.039 19.000 -0.823 0.000 1.188 142 A HN 0.338 nan 8.150 nan 0.000 0.460 143 V N 3.335 122.947 119.914 -0.502 0.000 2.417 143 V HA 0.372 4.463 4.120 -0.049 0.000 0.291 143 V C -0.512 175.412 176.094 -0.283 0.000 1.024 143 V CA -0.565 61.456 62.300 -0.466 0.000 0.861 143 V CB 1.432 32.590 31.823 -1.108 0.000 0.985 143 V HN 0.803 nan 8.190 nan 0.000 0.436 144 L N 4.667 125.864 121.223 -0.043 0.000 2.265 144 L HA 0.744 5.055 4.340 -0.049 0.000 0.288 144 L C 0.647 177.588 176.870 0.120 0.000 1.058 144 L CA 0.524 55.370 54.840 0.010 0.000 0.809 144 L CB 0.943 43.035 42.059 0.055 0.000 1.179 144 L HN 0.751 nan 8.230 nan 0.000 0.429 145 G N 6.110 115.013 108.800 0.173 0.000 2.372 145 G HA2 0.655 4.585 3.960 -0.049 0.000 0.323 145 G HA3 0.655 4.585 3.960 -0.049 0.000 0.323 145 G C -0.949 173.909 174.900 -0.069 0.000 1.152 145 G CA -0.391 44.845 45.100 0.227 0.000 0.906 145 G HN 0.545 nan 8.290 nan 0.000 0.460 146 I N 1.443 121.954 120.570 -0.098 0.000 2.533 146 I HA 0.336 4.476 4.170 -0.049 0.000 0.290 146 I C -0.859 175.172 176.117 -0.143 0.000 1.056 146 I CA -0.672 60.539 61.300 -0.148 0.000 1.057 146 I CB 2.184 40.166 38.000 -0.030 0.000 1.240 146 I HN 0.239 nan 8.210 nan 0.000 0.423 147 F N 5.671 125.597 119.950 -0.039 0.000 2.371 147 F HA 0.448 4.945 4.527 -0.050 0.000 0.329 147 F C -0.051 175.696 175.800 -0.087 0.000 1.107 147 F CA -0.476 57.421 58.000 -0.172 0.000 1.137 147 F CB 0.767 39.300 39.000 -0.778 0.000 1.214 147 F HN 0.147 nan 8.300 nan 0.000 0.536 148 L N 3.048 124.425 121.223 0.256 0.000 2.341 148 L HA 0.440 4.751 4.340 -0.049 0.000 0.278 148 L C -0.364 176.655 176.870 0.247 0.000 1.005 148 L CA -0.621 54.348 54.840 0.215 0.000 0.818 148 L CB 1.681 43.883 42.059 0.239 0.000 1.259 148 L HN 0.588 nan 8.230 nan 0.000 0.418 149 K N 2.077 122.600 120.400 0.205 0.000 2.221 149 K HA 0.806 5.096 4.320 -0.049 0.000 0.243 149 K C -1.113 175.549 176.600 0.103 0.000 0.968 149 K CA -0.940 55.478 56.287 0.218 0.000 0.846 149 K CB 1.968 34.614 32.500 0.244 0.000 1.141 149 K HN 0.165 nan 8.250 nan 0.000 0.434 150 V N 1.381 121.335 119.914 0.067 0.000 2.498 150 V HA 0.499 4.590 4.120 -0.049 0.000 0.279 150 V C 0.558 176.664 176.094 0.020 0.000 1.048 150 V CA 0.609 62.921 62.300 0.019 0.000 0.967 150 V CB 0.513 32.336 31.823 0.000 0.000 0.988 150 V HN 1.117 nan 8.190 nan 0.000 0.473 151 G N 3.354 112.160 108.800 0.009 0.000 3.074 151 G HA2 0.208 4.139 3.960 -0.049 0.000 0.127 151 G HA3 0.208 4.139 3.960 -0.049 0.000 0.127 151 G C -0.297 174.605 174.900 0.003 0.000 1.216 151 G CA -0.149 44.958 45.100 0.011 0.000 1.390 151 G HN 0.546 nan 8.290 nan 0.000 0.676 152 S N 0.817 116.523 115.700 0.009 0.000 2.585 152 S HA 0.594 5.035 4.470 -0.049 0.000 0.273 152 S C 0.699 175.302 174.600 0.004 0.000 1.339 152 S CA 0.228 58.432 58.200 0.006 0.000 1.028 152 S CB 1.204 64.411 63.200 0.012 0.000 0.906 152 S HN 1.164 nan 8.310 nan 0.000 0.528 153 A N 2.036 124.856 122.820 0.001 0.000 2.445 153 A HA 0.390 4.681 4.320 -0.049 0.000 0.242 153 A C 0.158 177.753 177.584 0.019 0.000 1.075 153 A CA -0.145 51.892 52.037 0.000 0.000 0.777 153 A CB 0.048 19.048 19.000 0.001 0.000 1.013 153 A HN 0.602 nan 8.150 nan 0.000 0.493 154 K N 2.868 123.285 120.400 0.029 0.000 2.292 154 K HA 0.447 4.737 4.320 -0.049 0.000 0.270 154 K C -2.186 174.458 176.600 0.074 0.000 1.062 154 K CA -2.119 54.202 56.287 0.057 0.000 0.916 154 K CB 1.105 33.653 32.500 0.081 0.000 1.166 154 K HN 0.298 nan 8.250 nan 0.000 0.458 155 P HA -0.125 nan 4.420 nan 0.000 0.216 155 P C 0.942 178.309 177.300 0.112 0.000 1.153 155 P CA 1.202 64.345 63.100 0.072 0.000 0.858 155 P CB 0.205 31.935 31.700 0.050 0.000 0.789 156 G N -0.776 108.097 108.800 0.122 0.000 2.559 156 G HA2 -0.173 3.758 3.960 -0.049 0.000 0.216 156 G HA3 -0.173 3.758 3.960 -0.049 0.000 0.216 156 G C 1.281 176.388 174.900 0.345 0.000 1.126 156 G CA 0.161 45.362 45.100 0.168 0.000 0.778 156 G HN 0.244 nan 8.290 nan 0.000 0.543 157 L N -0.406 120.993 121.223 0.292 0.000 2.477 157 L HA 0.316 4.626 4.340 -0.049 0.000 0.220 157 L C 2.478 179.518 176.870 0.283 0.000 1.106 157 L CA 0.913 55.962 54.840 0.347 0.000 0.851 157 L CB 0.071 42.278 42.059 0.247 0.000 0.994 157 L HN 0.159 nan 8.230 nan 0.000 0.462 158 Q N 0.258 120.187 119.800 0.216 0.000 2.135 158 Q HA -0.242 4.069 4.340 -0.049 0.000 0.204 158 Q C 2.142 178.254 176.000 0.186 0.000 0.981 158 Q CA 1.888 57.784 55.803 0.154 0.000 0.856 158 Q CB -0.070 28.732 28.738 0.107 0.000 0.902 158 Q HN 0.429 nan 8.270 nan 0.000 0.425 159 K N -1.184 119.390 120.400 0.289 0.000 2.147 159 K HA -0.105 4.186 4.320 -0.049 0.000 0.205 159 K C 1.867 178.663 176.600 0.328 0.000 1.049 159 K CA 1.264 57.748 56.287 0.329 0.000 0.936 159 K CB -0.005 32.760 32.500 0.442 0.000 0.722 159 K HN 0.071 nan 8.250 nan 0.000 0.446 160 V N 0.336 120.401 119.914 0.252 0.000 2.307 160 V HA -0.214 3.877 4.120 -0.049 0.000 0.245 160 V C 2.150 178.161 176.094 -0.139 0.000 1.045 160 V CA 1.410 63.682 62.300 -0.046 0.000 1.024 160 V CB -0.259 31.595 31.823 0.051 0.000 0.651 160 V HN 0.076 nan 8.190 nan 0.000 0.449 161 V N 0.345 120.255 119.914 -0.007 0.000 2.332 161 V HA -0.292 3.798 4.120 -0.049 0.000 0.248 161 V C 2.249 178.293 176.094 -0.084 0.000 1.055 161 V CA 2.298 64.575 62.300 -0.040 0.000 1.038 161 V CB -0.703 31.130 31.823 0.018 0.000 0.651 161 V HN 0.561 nan 8.190 nan 0.000 0.450 162 D N -0.727 119.659 120.400 -0.023 0.000 2.264 162 D HA -0.093 4.517 4.640 -0.049 0.000 0.208 162 D C 1.854 178.123 176.300 -0.052 0.000 0.966 162 D CA 1.013 55.002 54.000 -0.018 0.000 0.864 162 D CB 0.081 40.900 40.800 0.032 0.000 0.933 162 D HN 0.376 nan 8.370 nan 0.000 0.499 163 V N 0.501 120.358 119.914 -0.095 0.000 3.608 163 V HA 0.029 4.119 4.120 -0.049 0.000 0.269 163 V C 1.980 177.932 176.094 -0.236 0.000 1.245 163 V CA 0.268 62.490 62.300 -0.130 0.000 1.138 163 V CB -0.174 31.582 31.823 -0.110 0.000 0.841 163 V HN 0.121 nan 8.190 nan 0.000 0.451 164 L N -0.385 120.654 121.223 -0.307 0.000 2.127 164 L HA -0.158 4.153 4.340 -0.049 0.000 0.211 164 L C 2.263 178.998 176.870 -0.226 0.000 1.089 164 L CA 1.737 56.353 54.840 -0.372 0.000 0.757 164 L CB -0.716 41.072 42.059 -0.453 0.000 0.899 164 L HN 0.316 nan 8.230 nan 0.000 0.434 165 D N -0.247 120.060 120.400 -0.154 0.000 2.218 165 D HA -0.145 4.465 4.640 -0.049 0.000 0.204 165 D C 2.297 178.541 176.300 -0.093 0.000 0.976 165 D CA 1.643 55.581 54.000 -0.103 0.000 0.853 165 D CB 0.096 40.854 40.800 -0.071 0.000 0.939 165 D HN 0.364 nan 8.370 nan 0.000 0.481 166 S N 0.022 115.659 115.700 -0.105 0.000 2.558 166 S HA -0.019 4.421 4.470 -0.049 0.000 0.217 166 S C 1.358 175.901 174.600 -0.096 0.000 0.975 166 S CA -0.221 57.929 58.200 -0.084 0.000 0.912 166 S CB -0.401 62.758 63.200 -0.069 0.000 0.776 166 S HN 0.394 nan 8.310 nan 0.000 0.526 167 I N -2.531 117.961 120.570 -0.130 0.000 3.176 167 I HA 0.513 4.654 4.170 -0.049 0.000 0.339 167 I C 0.992 177.047 176.117 -0.103 0.000 1.505 167 I CA -0.741 60.488 61.300 -0.119 0.000 0.969 167 I CB 0.427 38.331 38.000 -0.159 0.000 1.636 167 I HN -0.061 nan 8.210 nan 0.000 0.523 168 K N 1.628 121.977 120.400 -0.084 0.000 2.152 168 K HA -0.056 4.234 4.320 -0.049 0.000 0.206 168 K C 0.717 177.293 176.600 -0.040 0.000 1.048 168 K CA 1.849 58.097 56.287 -0.066 0.000 0.933 168 K CB 0.106 32.576 32.500 -0.051 0.000 0.721 168 K HN 0.718 nan 8.250 nan 0.000 0.447 169 T N -1.895 112.639 114.554 -0.033 0.000 2.942 169 T HA 0.244 4.564 4.350 -0.049 0.000 0.289 169 T C -0.640 174.047 174.700 -0.021 0.000 1.044 169 T CA -1.115 60.975 62.100 -0.017 0.000 1.023 169 T CB 1.895 70.756 68.868 -0.011 0.000 1.123 169 T HN 0.044 nan 8.240 nan 0.000 0.512 170 K N 0.087 120.477 120.400 -0.017 0.000 2.511 170 K HA 0.297 4.587 4.320 -0.049 0.000 0.280 170 K C 1.425 178.004 176.600 -0.034 0.000 1.008 170 K CA 1.342 57.607 56.287 -0.035 0.000 1.050 170 K CB -0.636 31.834 32.500 -0.049 0.000 0.889 170 K HN 1.151 nan 8.250 nan 0.000 0.484 171 G N 3.060 111.838 108.800 -0.037 0.000 2.199 171 G HA2 -0.257 3.674 3.960 -0.049 0.000 0.254 171 G HA3 -0.257 3.674 3.960 -0.049 0.000 0.254 171 G C -0.217 174.665 174.900 -0.029 0.000 0.982 171 G CA 0.123 45.206 45.100 -0.030 0.000 0.632 171 G HN 0.599 nan 8.290 nan 0.000 0.529 172 K N 1.213 121.593 120.400 -0.033 0.000 2.270 172 K HA 0.522 4.813 4.320 -0.049 0.000 0.276 172 K C 0.408 176.980 176.600 -0.048 0.000 1.023 172 K CA 0.649 56.912 56.287 -0.039 0.000 0.955 172 K CB 1.346 33.819 32.500 -0.046 0.000 0.975 172 K HN 0.616 nan 8.250 nan 0.000 0.471 173 S N -0.070 115.601 115.700 -0.048 0.000 2.595 173 S HA 0.824 5.265 4.470 -0.049 0.000 0.281 173 S C -1.262 173.307 174.600 -0.053 0.000 1.117 173 S CA -1.000 57.167 58.200 -0.056 0.000 0.873 173 S CB 2.194 65.368 63.200 -0.045 0.000 1.108 173 S HN 0.658 nan 8.310 nan 0.000 0.477 174 A N 1.044 123.829 122.820 -0.057 0.000 2.515 174 A HA 0.691 4.981 4.320 -0.049 0.000 0.298 174 A C -1.341 176.249 177.584 0.011 0.000 1.059 174 A CA -0.807 51.213 52.037 -0.028 0.000 0.698 174 A CB 1.000 19.975 19.000 -0.042 0.000 1.289 174 A HN 0.790 nan 8.150 nan 0.000 0.404 175 D N 0.458 120.876 120.400 0.031 0.000 2.455 175 D HA 0.337 4.948 4.640 -0.049 0.000 0.241 175 D C -1.166 175.223 176.300 0.147 0.000 1.138 175 D CA 1.321 55.350 54.000 0.050 0.000 0.877 175 D CB 0.614 41.427 40.800 0.022 0.000 1.187 175 D HN 0.336 nan 8.370 nan 0.000 0.451 176 F N 1.896 121.791 119.950 -0.091 0.000 2.971 176 F HA 0.093 4.597 4.527 -0.038 0.000 0.373 176 F C -0.273 175.480 175.800 -0.079 0.000 1.288 176 F CA -0.556 57.387 58.000 -0.095 0.000 1.204 176 F CB 0.487 39.391 39.000 -0.160 0.000 1.852 176 F HN 0.104 nan 8.300 nan 0.000 0.624 177 T N -0.849 113.568 114.554 -0.228 0.000 2.934 177 T HA 0.397 4.718 4.350 -0.049 0.000 0.283 177 T C 0.287 174.856 174.700 -0.219 0.000 1.005 177 T CA -0.324 61.668 62.100 -0.180 0.000 1.041 177 T CB 1.348 70.163 68.868 -0.089 0.000 1.042 177 T HN 0.497 nan 8.240 nan 0.000 0.505 178 N N -1.096 117.536 118.700 -0.114 0.000 2.754 178 N HA -0.179 4.532 4.740 -0.049 0.000 0.248 178 N C -1.109 174.362 175.510 -0.066 0.000 1.093 178 N CA 0.473 53.481 53.050 -0.071 0.000 0.699 178 N CB -1.821 36.626 38.487 -0.068 0.000 1.016 178 N HN 0.652 nan 8.380 nan 0.000 0.552 179 F N 1.350 121.181 119.950 -0.198 0.000 2.408 179 F HA 0.407 4.909 4.527 -0.041 0.000 0.344 179 F C 0.029 175.912 175.800 0.138 0.000 1.112 179 F CA -1.104 56.841 58.000 -0.092 0.000 1.096 179 F CB 0.928 39.840 39.000 -0.147 0.000 1.129 179 F HN -0.033 nan 8.300 nan 0.000 0.486 180 D N 8.271 128.240 120.400 -0.718 0.000 2.329 180 D HA 0.290 4.900 4.640 -0.049 0.000 0.232 180 D C -1.883 174.136 176.300 -0.468 0.000 1.088 180 D CA -2.468 51.317 54.000 -0.357 0.000 0.835 180 D CB 1.906 42.562 40.800 -0.240 0.000 1.078 180 D HN 0.307 nan 8.370 nan 0.000 0.495 181 P HA -0.001 nan 4.420 nan 0.000 0.242 181 P C 0.972 178.313 177.300 0.069 0.000 1.197 181 P CA 0.222 63.355 63.100 0.054 0.000 0.765 181 P CB 0.450 32.157 31.700 0.012 0.000 0.936 182 R N -0.071 120.466 120.500 0.062 0.000 2.148 182 R HA 0.001 4.311 4.340 -0.049 0.000 0.227 182 R C 2.429 178.742 176.300 0.021 0.000 1.103 182 R CA 1.260 57.410 56.100 0.083 0.000 0.983 182 R CB -0.942 29.389 30.300 0.051 0.000 0.874 182 R HN 0.225 nan 8.270 nan 0.000 0.451 183 G N 0.335 109.115 108.800 -0.033 0.000 2.708 183 G HA2 -0.113 3.818 3.960 -0.049 0.000 0.210 183 G HA3 -0.113 3.818 3.960 -0.049 0.000 0.210 183 G C 1.124 176.060 174.900 0.060 0.000 1.141 183 G CA 0.200 45.299 45.100 -0.002 0.000 0.788 183 G HN 0.183 nan 8.290 nan 0.000 0.531 184 L N -0.152 121.112 121.223 0.067 0.000 2.693 184 L HA 0.384 4.694 4.340 -0.049 0.000 0.235 184 L C 0.522 177.422 176.870 0.050 0.000 1.127 184 L CA -0.233 54.655 54.840 0.080 0.000 0.914 184 L CB 0.132 42.208 42.059 0.029 0.000 1.193 184 L HN 0.053 nan 8.230 nan 0.000 0.502 185 L N 1.469 122.715 121.223 0.039 0.000 2.375 185 L HA 0.344 4.655 4.340 -0.049 0.000 0.271 185 L C -1.800 175.076 176.870 0.011 0.000 1.107 185 L CA -1.840 53.011 54.840 0.017 0.000 0.806 185 L CB 0.356 42.415 42.059 0.000 0.000 1.146 185 L HN -0.141 nan 8.230 nan 0.000 0.447 186 P HA 0.030 nan 4.420 nan 0.000 0.275 186 P C 0.145 177.434 177.300 -0.018 0.000 1.266 186 P CA -0.402 62.696 63.100 -0.003 0.000 0.793 186 P CB 0.907 32.602 31.700 -0.009 0.000 1.074 187 E N -0.161 120.026 120.200 -0.022 0.000 2.072 187 E HA -0.075 4.246 4.350 -0.049 0.000 0.190 187 E C 0.512 177.086 176.600 -0.043 0.000 0.982 187 E CA 0.577 56.960 56.400 -0.029 0.000 0.803 187 E CB 0.024 29.708 29.700 -0.027 0.000 0.755 187 E HN 0.377 nan 8.360 nan 0.000 0.453 188 S N -0.349 115.317 115.700 -0.057 0.000 2.585 188 S HA 0.285 4.725 4.470 -0.049 0.000 0.277 188 S C 0.370 174.928 174.600 -0.069 0.000 1.241 188 S CA -0.676 57.478 58.200 -0.077 0.000 1.041 188 S CB 1.048 64.175 63.200 -0.121 0.000 0.987 188 S HN 0.298 nan 8.310 nan 0.000 0.512 189 L N 2.828 124.020 121.223 -0.052 0.000 2.872 189 L HA 0.345 4.655 4.340 -0.049 0.000 0.245 189 L C -0.238 176.671 176.870 0.065 0.000 1.211 189 L CA -0.364 54.472 54.840 -0.007 0.000 1.013 189 L CB 0.003 42.056 42.059 -0.010 0.000 1.326 189 L HN 0.527 nan 8.230 nan 0.000 0.525 190 D N 1.186 121.546 120.400 -0.066 0.000 2.399 190 D HA 0.248 4.859 4.640 -0.049 0.000 0.241 190 D C -0.434 175.823 176.300 -0.072 0.000 1.133 190 D CA 0.703 54.615 54.000 -0.146 0.000 0.890 190 D CB 0.804 41.304 40.800 -0.500 0.000 1.201 190 D HN 0.127 nan 8.370 nan 0.000 0.432 191 Y N -1.569 118.707 120.300 -0.041 0.000 2.670 191 Y HA 0.610 5.131 4.550 -0.048 0.000 0.334 191 Y C -1.456 174.439 175.900 -0.010 0.000 1.185 191 Y CA -1.455 56.611 58.100 -0.057 0.000 1.053 191 Y CB 0.985 39.449 38.460 0.008 0.000 1.298 191 Y HN 0.242 nan 8.280 nan 0.000 0.459 192 W N 0.584 122.153 121.300 0.449 0.000 2.639 192 W HA 0.642 5.272 4.660 -0.050 0.000 0.347 192 W C -0.769 176.004 176.519 0.423 0.000 1.067 192 W CA -0.769 56.770 57.345 0.322 0.000 1.218 192 W CB 2.280 31.889 29.460 0.248 0.000 1.393 192 W HN 0.711 nan 8.180 nan 0.000 0.557 193 T N 2.060 116.975 114.554 0.602 0.000 2.933 193 T HA 0.634 4.955 4.350 -0.049 0.000 0.305 193 T C -1.701 173.263 174.700 0.441 0.000 1.092 193 T CA -0.233 62.134 62.100 0.446 0.000 1.008 193 T CB 1.350 70.432 68.868 0.356 0.000 1.102 193 T HN 0.333 nan 8.240 nan 0.000 0.469 194 Y N 1.789 122.224 120.300 0.224 0.000 2.656 194 Y HA 0.801 5.321 4.550 -0.050 0.000 0.334 194 Y C -3.299 172.731 175.900 0.217 0.000 1.179 194 Y CA -2.736 55.474 58.100 0.183 0.000 1.050 194 Y CB 0.576 39.125 38.460 0.149 0.000 1.308 194 Y HN 0.382 nan 8.280 nan 0.000 0.456 195 P HA 0.547 nan 4.420 nan 0.000 0.293 195 P C -0.440 176.919 177.300 0.099 0.000 1.300 195 P CA 0.279 63.401 63.100 0.036 0.000 0.792 195 P CB 1.818 33.581 31.700 0.104 0.000 0.925 196 G N 1.499 110.355 108.800 0.093 0.000 3.003 196 G HA2 0.658 4.588 3.960 -0.049 0.000 0.243 196 G HA3 0.658 4.588 3.960 -0.049 0.000 0.243 196 G C -1.006 174.059 174.900 0.275 0.000 1.176 196 G CA -0.382 44.893 45.100 0.293 0.000 0.812 196 G HN 0.615 nan 8.290 nan 0.000 0.584 197 S N -1.484 114.464 115.700 0.414 0.000 2.732 197 S HA 0.729 5.169 4.470 -0.049 0.000 0.293 197 S C -0.519 174.296 174.600 0.358 0.000 1.159 197 S CA -0.758 57.606 58.200 0.274 0.000 0.847 197 S CB 1.066 64.375 63.200 0.182 0.000 1.169 197 S HN 0.612 nan 8.310 nan 0.000 0.501 198 L N 1.433 122.766 121.223 0.185 0.000 2.461 198 L HA 0.271 4.582 4.340 -0.049 0.000 0.272 198 L C 1.729 178.721 176.870 0.202 0.000 1.197 198 L CA 0.139 55.093 54.840 0.190 0.000 0.836 198 L CB 0.754 42.840 42.059 0.045 0.000 1.105 198 L HN 1.103 nan 8.230 nan 0.000 0.477 199 T N -3.560 111.160 114.554 0.276 0.000 3.086 199 T HA 0.094 4.414 4.350 -0.049 0.000 0.250 199 T C 0.489 175.295 174.700 0.177 0.000 1.074 199 T CA 0.072 62.320 62.100 0.247 0.000 0.988 199 T CB -0.218 68.813 68.868 0.272 0.000 0.988 199 T HN 0.717 nan 8.240 nan 0.000 0.530 200 T N -0.867 113.646 114.554 -0.069 0.000 2.916 200 T HA 0.645 4.965 4.350 -0.049 0.000 0.292 200 T C -3.330 170.788 174.700 -0.970 0.000 1.055 200 T CA -2.477 59.239 62.100 -0.640 0.000 1.009 200 T CB 1.580 70.211 68.868 -0.395 0.000 1.118 200 T HN -0.231 nan 8.240 nan 0.000 0.497 201 P HA 0.107 nan 4.420 nan 0.000 0.265 201 P C -1.590 175.054 177.300 -1.093 0.000 1.187 201 P CA -0.926 61.073 63.100 -1.835 0.000 0.766 201 P CB 0.116 30.018 31.700 -2.997 0.000 0.820 202 P HA 0.060 nan 4.420 nan 0.000 0.249 202 P C 0.213 177.255 177.300 -0.430 0.000 1.241 202 P CA 0.333 63.024 63.100 -0.681 0.000 0.781 202 P CB -0.072 31.481 31.700 -0.244 0.000 1.088 203 L N -3.050 117.939 121.223 -0.389 0.000 4.232 203 L HA -0.210 4.100 4.340 -0.049 0.000 0.415 203 L C 0.455 177.291 176.870 -0.058 0.000 1.168 203 L CA 0.074 54.810 54.840 -0.173 0.000 0.966 203 L CB -2.321 39.654 42.059 -0.139 0.000 2.052 203 L HN 0.078 nan 8.230 nan 0.000 0.887 204 L N 0.796 121.979 121.223 -0.068 0.000 2.485 204 L HA 0.007 4.317 4.340 -0.049 0.000 0.275 204 L C 1.225 178.095 176.870 0.001 0.000 1.207 204 L CA 0.487 55.305 54.840 -0.035 0.000 0.855 204 L CB 0.163 42.179 42.059 -0.072 0.000 1.114 204 L HN 0.146 nan 8.230 nan 0.000 0.485 205 E N 2.249 122.456 120.200 0.011 0.000 2.028 205 E HA 0.093 4.413 4.350 -0.049 0.000 0.275 205 E C 0.094 176.700 176.600 0.011 0.000 1.171 205 E CA -0.249 56.174 56.400 0.039 0.000 1.186 205 E CB 0.126 29.855 29.700 0.049 0.000 1.256 205 E HN 0.711 nan 8.360 nan 0.000 0.474 206 C N -1.048 118.247 119.300 -0.009 0.000 3.240 206 C HA 0.437 4.868 4.460 -0.049 0.000 0.271 206 C C 0.313 175.278 174.990 -0.042 0.000 1.534 206 C CA -0.655 58.340 59.018 -0.040 0.000 1.796 206 C CB -1.003 26.684 27.740 -0.089 0.000 2.892 206 C HN 0.134 nan 8.230 nan 0.000 0.566 207 V N 1.784 121.664 119.914 -0.057 0.000 2.459 207 V HA 0.489 4.580 4.120 -0.049 0.000 0.295 207 V C 0.085 176.045 176.094 -0.223 0.000 1.029 207 V CA 0.292 62.473 62.300 -0.199 0.000 0.874 207 V CB 1.879 33.471 31.823 -0.385 0.000 0.985 207 V HN 0.446 nan 8.190 nan 0.000 0.438 208 T N 4.423 118.811 114.554 -0.277 0.000 2.738 208 T HA 0.320 4.640 4.350 -0.049 0.000 0.298 208 T C -0.545 173.916 174.700 -0.398 0.000 0.962 208 T CA -0.045 61.902 62.100 -0.255 0.000 0.972 208 T CB 0.129 68.864 68.868 -0.222 0.000 0.928 208 T HN 0.556 nan 8.240 nan 0.000 0.474 209 W N 3.379 124.452 121.300 -0.378 0.000 2.316 209 W HA 0.578 5.206 4.660 -0.053 0.000 0.321 209 W C 0.018 176.405 176.519 -0.219 0.000 1.203 209 W CA -0.757 56.385 57.345 -0.338 0.000 1.214 209 W CB 0.623 29.732 29.460 -0.585 0.000 1.169 209 W HN 0.448 nan 8.180 nan 0.000 0.561 210 I N 4.233 124.837 120.570 0.057 0.000 2.448 210 I HA 0.206 4.346 4.170 -0.049 0.000 0.281 210 I C -0.877 175.309 176.117 0.116 0.000 1.027 210 I CA -0.846 60.454 61.300 0.001 0.000 1.111 210 I CB 0.936 38.763 38.000 -0.288 0.000 1.236 210 I HN -0.090 nan 8.210 nan 0.000 0.452 211 V N 6.945 127.008 119.914 0.249 0.000 2.370 211 V HA 0.381 4.472 4.120 -0.049 0.000 0.283 211 V C 0.333 176.590 176.094 0.271 0.000 1.023 211 V CA -0.621 61.789 62.300 0.183 0.000 0.857 211 V CB 1.706 33.614 31.823 0.142 0.000 0.985 211 V HN 0.486 nan 8.190 nan 0.000 0.443 212 L N 4.458 125.741 121.223 0.100 0.000 2.416 212 L HA 0.284 4.595 4.340 -0.049 0.000 0.272 212 L C 1.664 178.600 176.870 0.110 0.000 1.161 212 L CA -0.070 54.811 54.840 0.068 0.000 0.845 212 L CB 0.511 42.572 42.059 0.003 0.000 1.119 212 L HN 0.721 nan 8.230 nan 0.000 0.464 213 K N 2.492 122.810 120.400 -0.138 0.000 2.097 213 K HA -0.093 4.198 4.320 -0.049 0.000 0.205 213 K C 0.692 177.294 176.600 0.002 0.000 1.050 213 K CA 1.005 57.148 56.287 -0.240 0.000 0.938 213 K CB 0.246 32.247 32.500 -0.831 0.000 0.718 213 K HN 0.624 nan 8.250 nan 0.000 0.442 214 E N 1.930 122.098 120.200 -0.054 0.000 2.194 214 E HA 0.166 4.487 4.350 -0.049 0.000 0.284 214 E C -2.408 174.217 176.600 0.041 0.000 1.035 214 E CA -2.746 53.647 56.400 -0.012 0.000 0.836 214 E CB 1.089 30.754 29.700 -0.059 0.000 1.070 214 E HN 0.115 nan 8.360 nan 0.000 0.401 215 P HA 0.160 nan 4.420 nan 0.000 0.276 215 P C -0.513 176.818 177.300 0.051 0.000 1.252 215 P CA -0.201 62.921 63.100 0.037 0.000 0.802 215 P CB 0.511 32.198 31.700 -0.022 0.000 1.035 216 I N -2.886 117.725 120.570 0.069 0.000 2.707 216 I HA 0.609 4.750 4.170 -0.049 0.000 0.309 216 I C -0.254 175.912 176.117 0.082 0.000 1.001 216 I CA -0.658 60.686 61.300 0.072 0.000 1.129 216 I CB 1.848 39.898 38.000 0.084 0.000 1.308 216 I HN 0.025 nan 8.210 nan 0.000 0.466 217 S N 2.761 118.500 115.700 0.066 0.000 2.565 217 S HA 0.731 5.171 4.470 -0.049 0.000 0.290 217 S C -0.324 174.300 174.600 0.040 0.000 1.150 217 S CA -0.640 57.594 58.200 0.057 0.000 1.058 217 S CB 1.838 65.063 63.200 0.041 0.000 1.032 217 S HN 0.644 nan 8.310 nan 0.000 0.510 218 V N 0.606 120.529 119.914 0.015 0.000 3.040 218 V HA 0.897 4.987 4.120 -0.049 0.000 0.312 218 V C -0.028 176.036 176.094 -0.051 0.000 1.115 218 V CA -1.060 61.221 62.300 -0.032 0.000 0.998 218 V CB 1.589 33.354 31.823 -0.097 0.000 1.042 218 V HN 0.861 nan 8.190 nan 0.000 0.433 219 S N 1.073 116.732 115.700 -0.068 0.000 2.652 219 S HA 0.339 4.780 4.470 -0.049 0.000 0.270 219 S C 1.334 175.876 174.600 -0.097 0.000 1.243 219 S CA 0.379 58.542 58.200 -0.061 0.000 0.999 219 S CB 1.291 64.463 63.200 -0.047 0.000 0.973 219 S HN 1.404 nan 8.310 nan 0.000 0.544 220 S N 0.736 116.394 115.700 -0.070 0.000 2.387 220 S HA -0.171 4.269 4.470 -0.049 0.000 0.230 220 S C 1.541 176.082 174.600 -0.098 0.000 1.035 220 S CA 1.917 60.072 58.200 -0.075 0.000 1.014 220 S CB -0.841 62.333 63.200 -0.043 0.000 0.836 220 S HN 0.805 nan 8.310 nan 0.000 0.466 221 E N 1.031 121.180 120.200 -0.084 0.000 2.106 221 E HA -0.087 4.234 4.350 -0.049 0.000 0.192 221 E C 2.349 178.872 176.600 -0.128 0.000 0.984 221 E CA 1.106 57.456 56.400 -0.083 0.000 0.806 221 E CB -0.235 29.431 29.700 -0.057 0.000 0.750 221 E HN 0.622 nan 8.360 nan 0.000 0.458 222 Q N -0.019 119.683 119.800 -0.163 0.000 2.016 222 Q HA -0.098 4.212 4.340 -0.049 0.000 0.200 222 Q C 2.243 177.966 176.000 -0.462 0.000 0.978 222 Q CA 1.547 57.202 55.803 -0.248 0.000 0.833 222 Q CB -0.051 28.548 28.738 -0.230 0.000 0.895 222 Q HN 0.193 nan 8.270 nan 0.000 0.427 223 V N 1.267 120.876 119.914 -0.508 0.000 2.515 223 V HA -0.234 3.856 4.120 -0.049 0.000 0.250 223 V C 2.203 178.068 176.094 -0.383 0.000 1.058 223 V CA 1.245 63.129 62.300 -0.695 0.000 1.064 223 V CB -0.544 31.018 31.823 -0.434 0.000 0.675 223 V HN 0.324 nan 8.190 nan 0.000 0.461 224 L N -0.303 120.795 121.223 -0.210 0.000 2.042 224 L HA -0.226 4.084 4.340 -0.049 0.000 0.210 224 L C 2.605 179.427 176.870 -0.080 0.000 1.076 224 L CA 1.774 56.555 54.840 -0.099 0.000 0.749 224 L CB -0.535 41.485 42.059 -0.065 0.000 0.893 224 L HN 0.292 nan 8.230 nan 0.000 0.432 225 K N -0.939 119.397 120.400 -0.106 0.000 2.211 225 K HA -0.138 4.153 4.320 -0.049 0.000 0.203 225 K C 2.016 178.609 176.600 -0.011 0.000 1.050 225 K CA 1.024 57.278 56.287 -0.055 0.000 0.945 225 K CB -0.134 32.332 32.500 -0.057 0.000 0.732 225 K HN 0.109 nan 8.250 nan 0.000 0.451 226 F N 1.454 121.167 119.950 -0.394 0.000 2.171 226 F HA -0.080 4.425 4.527 -0.037 0.000 0.300 226 F C 1.922 177.524 175.800 -0.330 0.000 1.090 226 F CA 1.066 58.672 58.000 -0.656 0.000 1.293 226 F CB -0.543 37.631 39.000 -1.377 0.000 1.013 226 F HN -0.071 nan 8.300 nan 0.000 0.486 227 R N 0.298 120.840 120.500 0.070 0.000 2.339 227 R HA -0.046 4.264 4.340 -0.049 0.000 0.199 227 R C 1.506 177.883 176.300 0.129 0.000 1.018 227 R CA 0.416 56.656 56.100 0.233 0.000 1.036 227 R CB -0.182 30.225 30.300 0.178 0.000 0.899 227 R HN 0.294 nan 8.270 nan 0.000 0.473 228 K N 0.247 120.682 120.400 0.057 0.000 2.393 228 K HA 0.135 4.425 4.320 -0.049 0.000 0.193 228 K C 0.516 177.120 176.600 0.006 0.000 1.026 228 K CA 0.100 56.398 56.287 0.019 0.000 1.064 228 K CB 0.372 32.866 32.500 -0.010 0.000 0.833 228 K HN 0.085 nan 8.250 nan 0.000 0.521 229 L N 1.245 122.482 121.223 0.023 0.000 2.476 229 L HA 0.057 4.367 4.340 -0.049 0.000 0.255 229 L C 0.150 177.003 176.870 -0.029 0.000 1.218 229 L CA -0.023 54.819 54.840 0.003 0.000 0.819 229 L CB 0.296 42.397 42.059 0.070 0.000 1.119 229 L HN 0.111 nan 8.230 nan 0.000 0.485 230 N N -0.807 117.867 118.700 -0.043 0.000 2.272 230 N HA 0.275 4.985 4.740 -0.049 0.000 0.305 230 N C -0.080 175.405 175.510 -0.042 0.000 1.103 230 N CA -0.711 52.309 53.050 -0.051 0.000 0.791 230 N CB 1.774 40.263 38.487 0.003 0.000 1.356 230 N HN 0.339 nan 8.380 nan 0.000 0.486 231 F N 0.551 120.517 119.950 0.027 0.000 2.234 231 F HA -0.040 4.435 4.527 -0.087 0.000 0.296 231 F C 1.681 177.446 175.800 -0.058 0.000 1.089 231 F CA 0.371 58.358 58.000 -0.022 0.000 1.343 231 F CB -0.263 38.735 39.000 -0.003 0.000 1.040 231 F HN 0.500 nan 8.300 nan 0.000 0.498 232 N N 0.733 119.534 118.700 0.168 0.000 2.381 232 N HA 0.174 4.885 4.740 -0.049 0.000 0.254 232 N C 0.452 175.982 175.510 0.034 0.000 1.264 232 N CA 0.281 53.378 53.050 0.078 0.000 0.942 232 N CB 0.717 39.249 38.487 0.075 0.000 1.190 232 N HN 0.105 nan 8.380 nan 0.000 0.495 233 G N -0.726 108.083 108.800 0.015 0.000 2.528 233 G HA2 0.137 4.068 3.960 -0.049 0.000 0.289 233 G HA3 0.137 4.068 3.960 -0.049 0.000 0.289 233 G C -0.432 174.471 174.900 0.005 0.000 1.192 233 G CA -0.573 44.528 45.100 0.001 0.000 0.921 233 G HN 0.758 nan 8.290 nan 0.000 0.512 234 E N -0.665 119.534 120.200 -0.002 0.000 2.452 234 E HA 0.320 4.641 4.350 -0.049 0.000 0.261 234 E C 1.380 177.981 176.600 0.002 0.000 0.987 234 E CA 0.963 57.362 56.400 -0.001 0.000 0.926 234 E CB 0.091 29.787 29.700 -0.006 0.000 0.934 234 E HN 1.058 nan 8.360 nan 0.000 0.452 235 G N 3.251 112.053 108.800 0.004 0.000 2.155 235 G HA2 -0.310 3.620 3.960 -0.049 0.000 0.257 235 G HA3 -0.310 3.620 3.960 -0.049 0.000 0.257 235 G C -0.144 174.761 174.900 0.009 0.000 0.983 235 G CA 0.666 45.769 45.100 0.005 0.000 0.676 235 G HN 0.585 nan 8.290 nan 0.000 0.528 236 E N 0.296 120.504 120.200 0.013 0.000 2.232 236 E HA 0.522 4.842 4.350 -0.049 0.000 0.264 236 E C -2.473 174.141 176.600 0.024 0.000 0.973 236 E CA -2.262 54.148 56.400 0.018 0.000 0.849 236 E CB 1.119 30.832 29.700 0.021 0.000 1.198 236 E HN 0.100 nan 8.360 nan 0.000 0.407 237 P HA -0.042 nan 4.420 nan 0.000 0.268 237 P C -0.851 176.478 177.300 0.048 0.000 1.204 237 P CA 0.142 63.262 63.100 0.034 0.000 0.768 237 P CB 0.393 32.112 31.700 0.033 0.000 0.842 238 E N 2.745 122.973 120.200 0.046 0.000 2.351 238 E HA 0.025 4.346 4.350 -0.049 0.000 0.266 238 E C -0.647 176.001 176.600 0.080 0.000 1.031 238 E CA -0.076 56.358 56.400 0.056 0.000 0.911 238 E CB 0.274 29.998 29.700 0.041 0.000 0.986 238 E HN 0.382 nan 8.360 nan 0.000 0.446 239 E N 4.918 125.184 120.200 0.111 0.000 2.255 239 E HA 0.255 4.576 4.350 -0.049 0.000 0.256 239 E C -0.645 176.045 176.600 0.149 0.000 0.887 239 E CA -0.455 56.050 56.400 0.175 0.000 0.782 239 E CB 1.315 31.177 29.700 0.270 0.000 1.214 239 E HN 0.432 nan 8.360 nan 0.000 0.417 240 L N 2.711 123.990 121.223 0.093 0.000 2.456 240 L HA 0.185 4.496 4.340 -0.049 0.000 0.272 240 L C 0.544 177.267 176.870 -0.244 0.000 1.189 240 L CA 0.017 54.850 54.840 -0.012 0.000 0.846 240 L CB 0.374 42.460 42.059 0.046 0.000 1.111 240 L HN 0.566 nan 8.230 nan 0.000 0.475 241 M N 5.596 124.925 119.600 -0.451 0.000 2.383 241 M HA 0.349 4.799 4.480 -0.049 0.000 0.337 241 M C -0.820 175.264 176.300 -0.360 0.000 1.422 241 M CA -0.327 54.335 55.300 -1.062 0.000 1.333 241 M CB -0.048 32.195 32.600 -0.594 0.000 1.488 241 M HN 0.461 nan 8.290 nan 0.000 0.454 242 V N 1.013 120.724 119.914 -0.339 0.000 3.114 242 V HA 0.555 4.646 4.120 -0.049 0.000 0.308 242 V C -0.485 175.587 176.094 -0.038 0.000 1.168 242 V CA -0.952 61.311 62.300 -0.061 0.000 1.015 242 V CB 1.958 33.874 31.823 0.154 0.000 1.050 242 V HN 0.740 nan 8.190 nan 0.000 0.433 243 D N 2.324 122.726 120.400 0.004 0.000 2.689 243 D HA -0.151 4.459 4.640 -0.049 0.000 0.237 243 D C 0.250 176.338 176.300 -0.352 0.000 1.148 243 D CA 1.425 55.452 54.000 0.046 0.000 0.656 243 D CB -0.892 39.941 40.800 0.055 0.000 1.050 243 D HN 1.073 nan 8.370 nan 0.000 0.426 244 N N 0.382 118.813 118.700 -0.448 0.000 2.802 244 N HA 0.065 4.776 4.740 -0.049 0.000 0.288 244 N C -0.073 175.113 175.510 -0.540 0.000 1.268 244 N CA -0.590 51.785 53.050 -1.125 0.000 1.035 244 N CB -0.462 37.559 38.487 -0.777 0.000 1.353 244 N HN 0.455 nan 8.380 nan 0.000 0.522 245 W N -0.462 120.684 121.300 -0.256 0.000 2.736 245 W HA 0.547 5.177 4.660 -0.050 0.000 0.335 245 W C -0.577 176.052 176.519 0.183 0.000 1.059 245 W CA -1.101 56.278 57.345 0.056 0.000 1.226 245 W CB 0.816 30.307 29.460 0.052 0.000 1.416 245 W HN -0.127 nan 8.180 nan 0.000 0.505 246 R N 3.698 124.435 120.500 0.394 0.000 2.349 246 R HA 0.418 4.728 4.340 -0.049 0.000 0.299 246 R C -2.181 174.276 176.300 0.261 0.000 1.027 246 R CA -1.451 54.761 56.100 0.186 0.000 0.958 246 R CB 1.309 31.725 30.300 0.193 0.000 1.047 246 R HN 0.146 nan 8.270 nan 0.000 0.468 247 P HA 0.088 nan 4.420 nan 0.000 0.274 247 P C -1.076 176.266 177.300 0.070 0.000 1.246 247 P CA -0.375 62.866 63.100 0.235 0.000 0.795 247 P CB 0.616 32.392 31.700 0.127 0.000 1.006 248 A N 1.897 124.742 122.820 0.042 0.000 2.540 248 A HA 0.134 4.425 4.320 -0.049 0.000 0.239 248 A C 0.366 177.923 177.584 -0.045 0.000 1.061 248 A CA 0.197 52.208 52.037 -0.042 0.000 0.758 248 A CB -0.474 18.494 19.000 -0.053 0.000 0.991 248 A HN 0.416 nan 8.150 nan 0.000 0.502 249 Q N 1.075 120.839 119.800 -0.061 0.000 2.215 249 Q HA 0.473 4.783 4.340 -0.049 0.000 0.256 249 Q C -2.499 173.471 176.000 -0.049 0.000 0.972 249 Q CA -2.081 53.696 55.803 -0.044 0.000 0.889 249 Q CB 0.383 29.109 28.738 -0.019 0.000 1.281 249 Q HN 0.488 nan 8.270 nan 0.000 0.456 250 P HA 0.006 nan 4.420 nan 0.000 0.268 250 P C 0.532 177.813 177.300 -0.031 0.000 1.204 250 P CA -0.161 62.918 63.100 -0.035 0.000 0.768 250 P CB 0.508 32.194 31.700 -0.023 0.000 0.842 251 L N 3.414 124.609 121.223 -0.048 0.000 2.141 251 L HA -0.102 4.209 4.340 -0.049 0.000 0.209 251 L C 1.121 177.988 176.870 -0.005 0.000 1.094 251 L CA 1.596 56.408 54.840 -0.047 0.000 0.763 251 L CB -0.828 41.185 42.059 -0.078 0.000 0.908 251 L HN 0.463 nan 8.230 nan 0.000 0.437 252 K N -1.152 119.247 120.400 -0.003 0.000 1.882 252 K HA -0.379 3.912 4.320 -0.049 0.000 0.199 252 K C 0.447 177.057 176.600 0.018 0.000 1.562 252 K CA 1.659 57.952 56.287 0.011 0.000 0.515 252 K CB -1.229 31.284 32.500 0.023 0.000 0.682 252 K HN 0.283 nan 8.250 nan 0.000 0.843 253 N N 1.696 120.413 118.700 0.029 0.000 3.091 253 N HA 0.061 4.772 4.740 -0.049 0.000 0.301 253 N C -0.944 174.594 175.510 0.047 0.000 1.325 253 N CA 0.022 53.091 53.050 0.032 0.000 1.143 253 N CB 0.145 38.651 38.487 0.032 0.000 1.450 253 N HN 0.133 nan 8.380 nan 0.000 0.542 254 R N 0.167 120.696 120.500 0.048 0.000 2.807 254 R HA 0.313 4.624 4.340 -0.049 0.000 0.276 254 R C -0.907 175.428 176.300 0.057 0.000 0.979 254 R CA -0.833 55.313 56.100 0.077 0.000 0.928 254 R CB 1.934 32.311 30.300 0.129 0.000 1.191 254 R HN 0.218 nan 8.270 nan 0.000 0.471 255 Q N 2.417 122.266 119.800 0.081 0.000 2.337 255 Q HA 0.441 4.752 4.340 -0.049 0.000 0.266 255 Q C -1.210 174.851 176.000 0.102 0.000 1.023 255 Q CA -0.592 55.250 55.803 0.065 0.000 0.829 255 Q CB 1.467 30.240 28.738 0.058 0.000 1.306 255 Q HN 0.551 nan 8.270 nan 0.000 0.449 256 I N 3.684 124.296 120.570 0.071 0.000 2.342 256 I HA 0.302 4.443 4.170 -0.049 0.000 0.291 256 I C -0.183 176.022 176.117 0.147 0.000 1.010 256 I CA -0.497 60.878 61.300 0.125 0.000 1.308 256 I CB 1.208 39.215 38.000 0.012 0.000 1.400 256 I HN 0.520 nan 8.210 nan 0.000 0.488 257 K N 5.138 125.656 120.400 0.196 0.000 2.138 257 K HA 0.774 5.064 4.320 -0.049 0.000 0.263 257 K C -0.617 176.080 176.600 0.162 0.000 0.965 257 K CA -0.681 55.684 56.287 0.130 0.000 0.868 257 K CB 2.040 34.593 32.500 0.087 0.000 1.083 257 K HN 0.663 nan 8.250 nan 0.000 0.443 258 A N 0.731 123.555 122.820 0.007 0.000 2.340 258 A HA 0.290 4.581 4.320 -0.049 0.000 0.331 258 A C 0.633 178.006 177.584 -0.351 0.000 1.140 258 A CA -0.640 51.248 52.037 -0.249 0.000 0.801 258 A CB 1.029 19.691 19.000 -0.563 0.000 1.234 258 A HN 0.768 nan 8.150 nan 0.000 0.469 259 S N 0.399 115.789 115.700 -0.517 0.000 2.593 259 S HA 0.364 4.805 4.470 -0.049 0.000 0.217 259 S C 0.106 174.706 174.600 0.000 0.000 0.966 259 S CA 0.238 58.174 58.200 -0.441 0.000 0.914 259 S CB -0.826 61.740 63.200 -1.056 0.000 0.776 259 S HN 1.183 nan 8.310 nan 0.000 0.523 260 F N 0.186 120.116 119.950 -0.034 0.000 2.664 260 F HA 0.870 5.368 4.527 -0.049 0.000 0.317 260 F C -0.812 174.875 175.800 -0.189 0.000 1.108 260 F CA -1.458 56.488 58.000 -0.091 0.000 0.957 260 F CB 1.047 39.918 39.000 -0.216 0.000 1.365 260 F HN 0.034 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.232 120.400 -0.280 0.000 2.780 261 K HA 0.000 4.291 4.320 -0.049 0.000 0.191 261 K CA 0.000 56.068 56.287 -0.365 0.000 0.838 261 K CB 0.000 32.096 32.500 -0.674 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543