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 1rzb_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 0.000 175.403 175.328 0.125 0.000 0.993 3 H CA 0.000 56.055 56.048 0.012 0.000 1.023 3 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 4 H N 1.659 120.517 119.070 -0.353 0.000 2.551 4 H HA 0.159 4.683 4.556 -0.054 0.000 0.358 4 H C -0.055 175.204 175.328 -0.116 0.000 1.151 4 H CA -0.045 55.862 56.048 -0.235 0.000 1.374 4 H CB 0.116 29.730 29.762 -0.247 0.000 1.473 4 H HN 0.493 nan 8.280 nan 0.000 0.574 5 W N 2.724 123.912 121.300 -0.187 0.000 2.148 5 W HA 0.444 5.094 4.660 -0.016 0.000 0.347 5 W C -0.408 175.970 176.519 -0.235 0.000 1.288 5 W CA -0.059 57.129 57.345 -0.262 0.000 1.252 5 W CB -0.156 28.847 29.460 -0.761 0.000 1.156 5 W HN 0.638 nan 8.180 nan 0.000 0.580 6 G N 1.550 110.399 108.800 0.081 0.000 2.588 6 G HA2 0.378 4.306 3.960 -0.052 0.000 0.281 6 G HA3 0.378 4.306 3.960 -0.052 0.000 0.281 6 G C -1.857 172.938 174.900 -0.175 0.000 1.223 6 G CA -0.764 44.179 45.100 -0.263 0.000 0.871 6 G HN 0.475 nan 8.290 nan 0.000 0.492 7 Y N 0.835 121.104 120.300 -0.053 0.000 2.682 7 Y HA 0.478 4.989 4.550 -0.065 0.000 0.251 7 Y C 1.471 177.315 175.900 -0.092 0.000 1.172 7 Y CA -0.185 57.905 58.100 -0.017 0.000 1.186 7 Y CB 0.970 39.422 38.460 -0.014 0.000 1.216 7 Y HN 0.658 nan 8.280 nan 0.000 0.540 8 G N 0.127 108.924 108.800 -0.004 0.000 2.543 8 G HA2 0.151 4.079 3.960 -0.052 0.000 0.290 8 G HA3 0.151 4.079 3.960 -0.052 0.000 0.290 8 G C 0.820 175.706 174.900 -0.023 0.000 1.310 8 G CA -0.365 44.732 45.100 -0.005 0.000 1.025 8 G HN 0.128 nan 8.290 nan 0.000 0.502 9 K N -1.078 119.275 120.400 -0.080 0.000 2.147 9 K HA -0.072 4.216 4.320 -0.052 0.000 0.205 9 K C 1.894 178.322 176.600 -0.286 0.000 1.049 9 K CA 1.697 57.863 56.287 -0.202 0.000 0.936 9 K CB -0.341 31.950 32.500 -0.349 0.000 0.722 9 K HN 0.644 nan 8.250 nan 0.000 0.446 10 H N -1.187 117.865 119.070 -0.031 0.000 2.563 10 H HA 0.150 4.673 4.556 -0.055 0.000 0.264 10 H C 0.174 175.234 175.328 -0.447 0.000 0.957 10 H CA 0.756 56.681 56.048 -0.205 0.000 1.173 10 H CB 0.290 29.981 29.762 -0.118 0.000 1.420 10 H HN 0.380 nan 8.280 nan 0.000 0.551 11 N N -0.529 118.120 118.700 -0.085 0.000 2.232 11 N HA 0.091 4.800 4.740 -0.052 0.000 0.240 11 N C 0.623 176.296 175.510 0.271 0.000 1.307 11 N CA 0.154 53.232 53.050 0.048 0.000 0.859 11 N CB -0.100 38.441 38.487 0.090 0.000 1.260 11 N HN 0.131 nan 8.380 nan 0.000 0.501 12 G N 1.398 110.308 108.800 0.183 0.000 2.683 12 G HA2 0.269 4.197 3.960 -0.052 0.000 0.260 12 G HA3 0.269 4.197 3.960 -0.052 0.000 0.260 12 G C -1.422 173.200 174.900 -0.462 0.000 1.238 12 G CA -0.950 44.144 45.100 -0.010 0.000 0.934 12 G HN -0.046 nan 8.290 nan 0.000 0.534 13 P HA -0.109 nan 4.420 nan 0.000 0.217 13 P C 1.480 178.263 177.300 -0.861 0.000 1.148 13 P CA 1.011 63.068 63.100 -1.737 0.000 0.834 13 P CB 0.237 31.163 31.700 -1.291 0.000 0.783 14 E N -1.751 118.176 120.200 -0.454 0.000 2.418 14 E HA -0.138 4.181 4.350 -0.052 0.000 0.197 14 E C 1.518 178.008 176.600 -0.182 0.000 1.026 14 E CA 0.861 57.089 56.400 -0.286 0.000 0.862 14 E CB -0.589 28.934 29.700 -0.296 0.000 0.799 14 E HN 0.533 nan 8.360 nan 0.000 0.518 15 H N -2.180 116.881 119.070 -0.015 0.000 2.648 15 H HA 0.017 4.542 4.556 -0.051 0.000 0.265 15 H C 1.178 176.633 175.328 0.212 0.000 0.961 15 H CA -0.078 56.043 56.048 0.123 0.000 1.185 15 H CB 0.201 30.045 29.762 0.137 0.000 1.449 15 H HN 0.204 nan 8.280 nan 0.000 0.523 16 W N 1.870 123.283 121.300 0.188 0.000 2.350 16 W HA -0.163 4.467 4.660 -0.050 0.000 0.289 16 W C 2.377 178.992 176.519 0.161 0.000 1.215 16 W CA 1.398 58.846 57.345 0.171 0.000 1.236 16 W CB -1.300 28.194 29.460 0.057 0.000 1.130 16 W HN 0.584 nan 8.180 nan 0.000 0.541 17 H N -0.695 118.557 119.070 0.305 0.000 2.457 17 H HA -0.061 4.464 4.556 -0.052 0.000 0.297 17 H C 1.854 177.260 175.328 0.131 0.000 1.092 17 H CA 1.914 58.074 56.048 0.187 0.000 1.309 17 H CB -0.667 29.155 29.762 0.100 0.000 1.382 17 H HN 0.039 nan 8.280 nan 0.000 0.535 18 K N 0.035 120.137 120.400 -0.496 0.000 2.097 18 K HA -0.108 4.180 4.320 -0.052 0.000 0.205 18 K C 1.200 177.696 176.600 -0.173 0.000 1.050 18 K CA 1.497 57.588 56.287 -0.327 0.000 0.938 18 K CB 0.153 32.491 32.500 -0.270 0.000 0.718 18 K HN 0.446 nan 8.250 nan 0.000 0.442 19 D N -0.900 119.397 120.400 -0.171 0.000 2.338 19 D HA 0.033 4.641 4.640 -0.052 0.000 0.208 19 D C -0.313 175.495 176.300 -0.821 0.000 0.997 19 D CA 0.694 54.410 54.000 -0.473 0.000 0.880 19 D CB 0.475 40.974 40.800 -0.503 0.000 0.980 19 D HN 0.014 nan 8.370 nan 0.000 0.509 20 F N 0.485 120.449 119.950 0.024 0.000 2.691 20 F HA 0.293 4.788 4.527 -0.054 0.000 0.371 20 F C -1.819 174.013 175.800 0.053 0.000 1.159 20 F CA -2.074 55.929 58.000 0.006 0.000 1.174 20 F CB 1.891 40.853 39.000 -0.063 0.000 1.419 20 F HN -0.243 nan 8.300 nan 0.000 0.514 21 P HA -0.163 nan 4.420 nan 0.000 0.219 21 P C 1.992 179.377 177.300 0.142 0.000 1.146 21 P CA 1.205 64.387 63.100 0.136 0.000 0.808 21 P CB 0.486 32.234 31.700 0.079 0.000 0.779 22 I N -0.882 119.773 120.570 0.142 0.000 2.850 22 I HA -0.196 3.943 4.170 -0.052 0.000 0.266 22 I C 1.838 178.028 176.117 0.121 0.000 1.257 22 I CA 0.527 61.894 61.300 0.111 0.000 1.465 22 I CB -0.188 37.867 38.000 0.091 0.000 1.091 22 I HN -0.108 nan 8.210 nan 0.000 0.467 23 A N 0.295 123.218 122.820 0.171 0.000 2.076 23 A HA -0.202 4.087 4.320 -0.052 0.000 0.220 23 A C 1.977 179.628 177.584 0.113 0.000 1.160 23 A CA 1.379 53.520 52.037 0.175 0.000 0.653 23 A CB -0.294 18.867 19.000 0.270 0.000 0.801 23 A HN 0.443 nan 8.150 nan 0.000 0.455 24 K N -0.040 120.418 120.400 0.096 0.000 2.576 24 K HA 0.217 4.505 4.320 -0.052 0.000 0.209 24 K C 0.838 177.464 176.600 0.043 0.000 1.049 24 K CA 0.090 56.403 56.287 0.043 0.000 1.140 24 K CB 0.502 33.014 32.500 0.020 0.000 0.871 24 K HN 0.397 nan 8.250 nan 0.000 0.479 25 G N 0.861 109.697 108.800 0.059 0.000 2.683 25 G HA2 -0.054 3.875 3.960 -0.052 0.000 0.260 25 G HA3 -0.054 3.875 3.960 -0.052 0.000 0.260 25 G C 0.586 175.516 174.900 0.050 0.000 1.238 25 G CA -0.314 44.819 45.100 0.055 0.000 0.934 25 G HN 0.115 nan 8.290 nan 0.000 0.534 26 E N -0.601 119.629 120.200 0.051 0.000 2.435 26 E HA -0.029 4.289 4.350 -0.052 0.000 0.195 26 E C 1.451 178.095 176.600 0.072 0.000 1.029 26 E CA 0.359 56.789 56.400 0.052 0.000 0.865 26 E CB 0.249 29.977 29.700 0.047 0.000 0.833 26 E HN 0.659 nan 8.360 nan 0.000 0.510 27 R N 0.365 120.918 120.500 0.088 0.000 2.718 27 R HA 0.244 4.553 4.340 -0.052 0.000 0.307 27 R C -0.162 176.231 176.300 0.155 0.000 1.244 27 R CA -0.408 55.770 56.100 0.130 0.000 1.348 27 R CB 0.333 30.710 30.300 0.129 0.000 1.304 27 R HN -0.248 nan 8.270 nan 0.000 0.663 28 Q N 0.801 120.679 119.800 0.129 0.000 2.260 28 Q HA 0.407 4.715 4.340 -0.052 0.000 0.242 28 Q C -0.477 175.608 176.000 0.143 0.000 0.932 28 Q CA -0.210 55.669 55.803 0.126 0.000 0.891 28 Q CB 2.133 30.920 28.738 0.082 0.000 1.222 28 Q HN 0.367 nan 8.270 nan 0.000 0.453 29 S N 1.896 117.674 115.700 0.130 0.000 2.634 29 S HA 0.651 5.090 4.470 -0.052 0.000 0.296 29 S C -2.335 172.229 174.600 -0.061 0.000 1.104 29 S CA -1.119 57.102 58.200 0.036 0.000 0.920 29 S CB 2.072 65.283 63.200 0.018 0.000 1.111 29 S HN 0.458 nan 8.310 nan 0.000 0.493 30 P HA 0.448 nan 4.420 nan 0.000 0.289 30 P C -0.940 176.176 177.300 -0.306 0.000 1.299 30 P CA -0.347 62.404 63.100 -0.580 0.000 0.766 30 P CB 0.492 31.670 31.700 -0.870 0.000 1.226 31 V N -4.582 115.150 119.914 -0.304 0.000 3.130 31 V HA 0.543 4.632 4.120 -0.052 0.000 0.310 31 V C -0.848 175.160 176.094 -0.142 0.000 1.158 31 V CA -1.089 61.081 62.300 -0.216 0.000 1.029 31 V CB 1.435 33.038 31.823 -0.366 0.000 1.057 31 V HN 0.432 nan 8.190 nan 0.000 0.436 32 D N 0.868 121.183 120.400 -0.142 0.000 2.304 32 D HA 0.452 5.060 4.640 -0.052 0.000 0.250 32 D C -0.398 175.788 176.300 -0.190 0.000 1.107 32 D CA -0.109 53.818 54.000 -0.123 0.000 0.885 32 D CB 0.959 41.697 40.800 -0.104 0.000 1.192 32 D HN 0.648 nan 8.370 nan 0.000 0.436 33 I N 3.268 123.698 120.570 -0.233 0.000 2.291 33 I HA 0.131 4.269 4.170 -0.052 0.000 0.290 33 I C -0.093 175.824 176.117 -0.333 0.000 1.050 33 I CA -0.643 60.417 61.300 -0.399 0.000 1.245 33 I CB 1.015 38.588 38.000 -0.711 0.000 1.405 33 I HN 0.358 nan 8.210 nan 0.000 0.478 34 D N 4.983 125.238 120.400 -0.242 0.000 2.365 34 D HA 0.034 4.642 4.640 -0.052 0.000 0.237 34 D C 1.425 177.633 176.300 -0.153 0.000 1.190 34 D CA -0.263 53.656 54.000 -0.135 0.000 0.867 34 D CB 1.239 41.999 40.800 -0.067 0.000 1.050 34 D HN 0.652 nan 8.370 nan 0.000 0.491 35 T N 1.154 115.593 114.554 -0.191 0.000 2.962 35 T HA -0.166 4.153 4.350 -0.052 0.000 0.270 35 T C 1.307 175.886 174.700 -0.202 0.000 1.088 35 T CA 0.985 62.982 62.100 -0.172 0.000 1.127 35 T CB -0.253 68.537 68.868 -0.130 0.000 0.883 35 T HN 0.496 nan 8.240 nan 0.000 0.493 36 H N -0.087 119.006 119.070 0.039 0.000 2.553 36 H HA 0.251 4.776 4.556 -0.052 0.000 0.265 36 H C 1.453 176.793 175.328 0.020 0.000 0.964 36 H CA 0.804 56.873 56.048 0.034 0.000 1.156 36 H CB 0.324 30.098 29.762 0.020 0.000 1.411 36 H HN 0.399 nan 8.280 nan 0.000 0.558 37 T N 0.012 114.617 114.554 0.086 0.000 2.985 37 T HA 0.281 4.600 4.350 -0.052 0.000 0.254 37 T C 0.965 175.684 174.700 0.031 0.000 1.021 37 T CA -0.004 62.126 62.100 0.050 0.000 0.957 37 T CB 0.243 69.129 68.868 0.029 0.000 1.047 37 T HN 0.311 nan 8.240 nan 0.000 0.511 38 A N 2.026 124.863 122.820 0.028 0.000 2.477 38 A HA 0.448 4.737 4.320 -0.052 0.000 0.246 38 A C 0.367 177.986 177.584 0.059 0.000 1.078 38 A CA 0.033 52.105 52.037 0.057 0.000 0.770 38 A CB 0.239 19.323 19.000 0.141 0.000 1.011 38 A HN 0.002 nan 8.150 nan 0.000 0.494 39 K N 2.222 122.653 120.400 0.053 0.000 2.253 39 K HA 0.195 4.483 4.320 -0.052 0.000 0.277 39 K C -1.028 175.580 176.600 0.014 0.000 1.053 39 K CA -0.463 55.846 56.287 0.036 0.000 0.892 39 K CB 0.460 32.971 32.500 0.018 0.000 1.102 39 K HN 0.635 nan 8.250 nan 0.000 0.469 40 Y N 3.257 123.494 120.300 -0.105 0.000 2.620 40 Y HA 0.049 4.567 4.550 -0.052 0.000 0.330 40 Y C -0.270 175.569 175.900 -0.103 0.000 1.186 40 Y CA -0.116 57.885 58.100 -0.165 0.000 1.467 40 Y CB 0.455 38.819 38.460 -0.160 0.000 1.262 40 Y HN 0.491 nan 8.280 nan 0.000 0.550 41 D N 8.924 128.889 120.400 -0.726 0.000 2.469 41 D HA 0.270 4.878 4.640 -0.052 0.000 0.251 41 D C -2.195 173.645 176.300 -0.767 0.000 1.173 41 D CA -2.463 51.190 54.000 -0.577 0.000 0.882 41 D CB 1.826 42.473 40.800 -0.256 0.000 1.129 41 D HN 0.402 nan 8.370 nan 0.000 0.549 42 P HA -0.093 nan 4.420 nan 0.000 0.230 42 P C 0.974 178.148 177.300 -0.210 0.000 1.158 42 P CA 0.467 63.286 63.100 -0.468 0.000 0.769 42 P CB 0.316 31.880 31.700 -0.228 0.000 0.807 43 S N -0.979 114.610 115.700 -0.186 0.000 2.527 43 S HA 0.045 4.483 4.470 -0.052 0.000 0.222 43 S C 0.913 175.474 174.600 -0.065 0.000 0.985 43 S CA -0.286 57.857 58.200 -0.095 0.000 0.921 43 S CB -0.954 62.201 63.200 -0.074 0.000 0.772 43 S HN 0.038 nan 8.310 nan 0.000 0.529 44 L N 2.382 123.552 121.223 -0.089 0.000 2.367 44 L HA 0.330 4.639 4.340 -0.052 0.000 0.275 44 L C 0.278 177.161 176.870 0.021 0.000 1.129 44 L CA -0.374 54.462 54.840 -0.007 0.000 0.839 44 L CB 0.795 42.847 42.059 -0.011 0.000 1.133 44 L HN 0.161 nan 8.230 nan 0.000 0.453 45 K N 3.828 124.264 120.400 0.061 0.000 2.090 45 K HA 0.380 4.668 4.320 -0.052 0.000 0.250 45 K C -2.323 174.351 176.600 0.124 0.000 1.004 45 K CA -1.627 54.694 56.287 0.057 0.000 0.919 45 K CB 0.305 32.821 32.500 0.026 0.000 1.045 45 K HN 0.276 nan 8.250 nan 0.000 0.471 46 P HA 0.028 nan 4.420 nan 0.000 0.272 46 P C -0.596 176.736 177.300 0.054 0.000 1.223 46 P CA -0.095 63.070 63.100 0.109 0.000 0.784 46 P CB 0.462 32.186 31.700 0.040 0.000 0.923 47 L N 1.148 122.390 121.223 0.033 0.000 2.452 47 L HA 0.261 4.569 4.340 -0.052 0.000 0.267 47 L C 0.847 177.645 176.870 -0.120 0.000 1.188 47 L CA 0.324 55.088 54.840 -0.125 0.000 0.821 47 L CB 0.496 42.427 42.059 -0.214 0.000 1.102 47 L HN 0.362 nan 8.230 nan 0.000 0.470 48 S N 1.643 117.246 115.700 -0.161 0.000 2.733 48 S HA 0.481 4.920 4.470 -0.052 0.000 0.307 48 S C -0.839 173.625 174.600 -0.227 0.000 1.127 48 S CA -0.651 57.456 58.200 -0.154 0.000 1.097 48 S CB 0.884 64.017 63.200 -0.113 0.000 1.003 48 S HN 0.261 nan 8.310 nan 0.000 0.477 49 V N 5.249 124.996 119.914 -0.278 0.000 2.328 49 V HA 0.449 4.538 4.120 -0.052 0.000 0.278 49 V C -0.191 175.664 176.094 -0.398 0.000 1.021 49 V CA -0.593 61.423 62.300 -0.474 0.000 0.838 49 V CB 1.204 32.659 31.823 -0.612 0.000 0.999 49 V HN 0.892 nan 8.190 nan 0.000 0.447 50 S N 5.396 120.930 115.700 -0.276 0.000 2.505 50 S HA 0.476 4.914 4.470 -0.052 0.000 0.280 50 S C -0.318 174.345 174.600 0.104 0.000 1.197 50 S CA -0.472 57.672 58.200 -0.094 0.000 1.138 50 S CB 0.257 63.438 63.200 -0.031 0.000 1.010 50 S HN 0.629 nan 8.310 nan 0.000 0.480 51 Y N 1.850 122.129 120.300 -0.036 0.000 2.584 51 Y HA 0.138 4.658 4.550 -0.050 0.000 0.254 51 Y C 1.608 177.497 175.900 -0.018 0.000 1.177 51 Y CA -1.594 56.485 58.100 -0.036 0.000 1.216 51 Y CB -0.264 38.166 38.460 -0.050 0.000 1.172 51 Y HN 0.601 nan 8.280 nan 0.000 0.529 52 D N -0.753 119.723 120.400 0.126 0.000 2.219 52 D HA -0.158 4.451 4.640 -0.052 0.000 0.205 52 D C 0.927 177.267 176.300 0.066 0.000 0.970 52 D CA 0.997 55.040 54.000 0.072 0.000 0.851 52 D CB 0.050 40.872 40.800 0.036 0.000 0.943 52 D HN 0.308 nan 8.370 nan 0.000 0.488 53 Q N 0.255 120.100 119.800 0.075 0.000 2.247 53 Q HA 0.315 4.624 4.340 -0.052 0.000 0.204 53 Q C 0.332 176.383 176.000 0.085 0.000 0.872 53 Q CA -0.212 55.630 55.803 0.065 0.000 0.951 53 Q CB 0.982 29.751 28.738 0.053 0.000 1.099 53 Q HN 0.280 nan 8.270 nan 0.000 0.501 54 A N 1.439 124.319 122.820 0.099 0.000 2.584 54 A HA 0.107 4.396 4.320 -0.052 0.000 0.239 54 A C 0.093 177.810 177.584 0.222 0.000 1.043 54 A CA 0.702 52.822 52.037 0.138 0.000 0.756 54 A CB 0.138 19.177 19.000 0.065 0.000 0.963 54 A HN 0.074 nan 8.150 nan 0.000 0.511 55 T N 2.856 117.594 114.554 0.307 0.000 2.912 55 T HA 0.452 4.771 4.350 -0.052 0.000 0.326 55 T C 0.271 175.068 174.700 0.163 0.000 1.080 55 T CA -0.011 62.208 62.100 0.199 0.000 1.000 55 T CB 0.524 69.462 68.868 0.118 0.000 1.008 55 T HN 0.933 nan 8.240 nan 0.000 0.473 56 S N 3.253 118.930 115.700 -0.039 0.000 2.601 56 S HA 0.567 5.006 4.470 -0.052 0.000 0.271 56 S C 0.787 175.250 174.600 -0.228 0.000 1.305 56 S CA -0.849 57.053 58.200 -0.498 0.000 1.022 56 S CB 1.011 63.904 63.200 -0.512 0.000 0.940 56 S HN 0.591 nan 8.310 nan 0.000 0.525 57 L N 0.219 121.303 121.223 -0.232 0.000 2.663 57 L HA 0.495 4.804 4.340 -0.052 0.000 0.218 57 L C 1.077 177.922 176.870 -0.041 0.000 1.043 57 L CA 0.009 54.792 54.840 -0.094 0.000 0.876 57 L CB 0.290 42.310 42.059 -0.065 0.000 1.263 57 L HN 0.724 nan 8.230 nan 0.000 0.486 58 R N -0.252 120.217 120.500 -0.051 0.000 2.716 58 R HA 0.534 4.843 4.340 -0.052 0.000 0.271 58 R C -2.059 174.198 176.300 -0.072 0.000 1.028 58 R CA -0.575 55.520 56.100 -0.009 0.000 0.883 58 R CB 2.703 32.976 30.300 -0.046 0.000 1.250 58 R HN -0.024 nan 8.270 nan 0.000 0.465 59 I N 3.201 123.701 120.570 -0.116 0.000 2.509 59 I HA 0.533 4.671 4.170 -0.052 0.000 0.293 59 I C -1.799 174.229 176.117 -0.148 0.000 1.020 59 I CA -1.067 60.085 61.300 -0.246 0.000 1.088 59 I CB 1.780 39.443 38.000 -0.562 0.000 1.267 59 I HN 0.600 nan 8.210 nan 0.000 0.430 60 L N 7.585 128.753 121.223 -0.093 0.000 2.431 60 L HA 0.545 4.853 4.340 -0.052 0.000 0.266 60 L C -1.350 175.523 176.870 0.005 0.000 0.978 60 L CA -0.327 54.483 54.840 -0.050 0.000 0.822 60 L CB 1.819 43.853 42.059 -0.043 0.000 1.310 60 L HN 0.619 nan 8.230 nan 0.000 0.409 61 N N 2.615 121.312 118.700 -0.006 0.000 2.420 61 N HA 0.168 4.877 4.740 -0.052 0.000 0.249 61 N C -0.200 175.309 175.510 -0.002 0.000 1.033 61 N CA -0.192 52.875 53.050 0.028 0.000 0.944 61 N CB 0.698 39.182 38.487 -0.004 0.000 1.113 61 N HN 0.802 nan 8.380 nan 0.000 0.502 62 N N 3.020 121.724 118.700 0.007 0.000 2.270 62 N HA 0.155 4.863 4.740 -0.052 0.000 0.198 62 N C 1.047 176.435 175.510 -0.203 0.000 1.117 62 N CA 0.357 53.388 53.050 -0.032 0.000 0.845 62 N CB 0.130 38.645 38.487 0.048 0.000 0.980 62 N HN 0.629 nan 8.380 nan 0.000 0.486 63 G N -0.238 108.435 108.800 -0.212 0.000 2.217 63 G HA2 -0.321 3.608 3.960 -0.052 0.000 0.246 63 G HA3 -0.321 3.608 3.960 -0.052 0.000 0.246 63 G C 0.531 175.163 174.900 -0.447 0.000 0.990 63 G CA 0.568 45.444 45.100 -0.375 0.000 0.627 63 G HN 0.625 nan 8.290 nan 0.000 0.522 64 H N -0.244 118.920 119.070 0.157 0.000 3.255 64 H HA 0.715 5.281 4.556 0.016 0.000 0.256 64 H C 1.081 176.541 175.328 0.221 0.000 1.049 64 H CA 0.944 57.168 56.048 0.293 0.000 1.202 64 H CB 0.848 30.757 29.762 0.246 0.000 1.497 64 H HN 1.067 nan 8.280 nan 0.000 0.503 65 A N 0.543 123.480 122.820 0.195 0.000 2.573 65 A HA 0.512 4.801 4.320 -0.052 0.000 0.310 65 A C -1.827 175.879 177.584 0.202 0.000 1.142 65 A CA -0.827 51.296 52.037 0.143 0.000 0.620 65 A CB 0.319 19.308 19.000 -0.019 0.000 1.382 65 A HN 0.186 nan 8.150 nan 0.000 0.545 66 F N 0.301 120.336 119.950 0.142 0.000 2.482 66 F HA 0.751 5.234 4.527 -0.073 0.000 0.331 66 F C -0.540 175.262 175.800 0.004 0.000 1.115 66 F CA -0.835 57.168 58.000 0.005 0.000 0.955 66 F CB 1.133 40.067 39.000 -0.110 0.000 1.136 66 F HN 0.481 nan 8.300 nan 0.000 0.452 67 N N 2.368 121.096 118.700 0.047 0.000 2.399 67 N HA 0.572 5.281 4.740 -0.052 0.000 0.295 67 N C -1.519 173.885 175.510 -0.177 0.000 1.048 67 N CA -1.004 52.005 53.050 -0.068 0.000 0.886 67 N CB 2.596 41.056 38.487 -0.046 0.000 1.185 67 N HN 0.428 nan 8.380 nan 0.000 0.487 68 V N 2.167 121.820 119.914 -0.435 0.000 2.394 68 V HA 0.219 4.307 4.120 -0.052 0.000 0.282 68 V C -0.060 175.801 176.094 -0.387 0.000 1.031 68 V CA -0.376 61.590 62.300 -0.557 0.000 0.881 68 V CB 1.150 32.369 31.823 -1.007 0.000 0.982 68 V HN 0.669 nan 8.190 nan 0.000 0.451 69 E N 3.694 123.711 120.200 -0.304 0.000 2.202 69 E HA 0.637 4.955 4.350 -0.052 0.000 0.272 69 E C -1.461 174.949 176.600 -0.316 0.000 0.951 69 E CA -0.449 55.858 56.400 -0.155 0.000 0.813 69 E CB 2.194 31.837 29.700 -0.096 0.000 1.151 69 E HN 0.484 nan 8.360 nan 0.000 0.398 70 F N 0.465 120.410 119.950 -0.009 0.000 2.579 70 F HA 0.190 4.686 4.527 -0.051 0.000 0.324 70 F C 0.243 176.066 175.800 0.038 0.000 1.058 70 F CA -1.008 57.005 58.000 0.023 0.000 0.944 70 F CB 1.309 40.315 39.000 0.010 0.000 1.245 70 F HN 0.309 nan 8.300 nan 0.000 0.477 71 D N 1.428 121.957 120.400 0.216 0.000 2.343 71 D HA 0.074 4.683 4.640 -0.052 0.000 0.255 71 D C -0.082 176.334 176.300 0.193 0.000 1.187 71 D CA -0.074 54.022 54.000 0.159 0.000 0.875 71 D CB 0.586 41.456 40.800 0.117 0.000 1.136 71 D HN 0.552 nan 8.370 nan 0.000 0.469 72 D N 1.065 121.594 120.400 0.214 0.000 2.559 72 D HA -0.046 4.563 4.640 -0.052 0.000 0.234 72 D C 0.732 177.198 176.300 0.277 0.000 1.226 72 D CA -0.209 53.949 54.000 0.263 0.000 0.830 72 D CB -0.376 40.691 40.800 0.446 0.000 1.028 72 D HN 0.199 nan 8.370 nan 0.000 0.492 73 S N -1.108 114.705 115.700 0.190 0.000 2.561 73 S HA 0.051 4.490 4.470 -0.052 0.000 0.225 73 S C 0.716 175.392 174.600 0.126 0.000 0.977 73 S CA 0.072 58.371 58.200 0.164 0.000 0.926 73 S CB -0.004 63.265 63.200 0.114 0.000 0.769 73 S HN 0.310 nan 8.310 nan 0.000 0.533 74 Q N -0.249 119.609 119.800 0.097 0.000 2.590 74 Q HA 0.308 4.617 4.340 -0.052 0.000 0.295 74 Q C -1.915 174.097 176.000 0.020 0.000 0.973 74 Q CA -0.924 54.911 55.803 0.053 0.000 0.768 74 Q CB 1.028 29.794 28.738 0.047 0.000 1.479 74 Q HN 0.018 nan 8.270 nan 0.000 0.419 75 D N 1.555 121.952 120.400 -0.005 0.000 2.662 75 D HA 0.064 4.673 4.640 -0.052 0.000 0.228 75 D C 0.196 176.499 176.300 0.005 0.000 1.093 75 D CA 0.558 54.543 54.000 -0.026 0.000 1.075 75 D CB 0.322 41.098 40.800 -0.040 0.000 1.122 75 D HN 0.282 nan 8.370 nan 0.000 0.475 76 K N 0.210 120.624 120.400 0.023 0.000 2.121 76 K HA 0.205 4.494 4.320 -0.052 0.000 0.203 76 K C 0.692 177.327 176.600 0.059 0.000 1.041 76 K CA 0.406 56.720 56.287 0.046 0.000 0.969 76 K CB 0.541 33.081 32.500 0.067 0.000 0.799 76 K HN 0.131 nan 8.250 nan 0.000 0.456 77 A N 1.780 124.630 122.820 0.049 0.000 2.310 77 A HA 0.506 4.795 4.320 -0.052 0.000 0.304 77 A C -0.592 177.088 177.584 0.161 0.000 1.231 77 A CA -0.655 51.445 52.037 0.105 0.000 0.799 77 A CB 0.683 19.592 19.000 -0.151 0.000 1.162 77 A HN 0.051 nan 8.150 nan 0.000 0.486 78 V N 0.584 120.624 119.914 0.211 0.000 3.040 78 V HA 0.917 5.006 4.120 -0.052 0.000 0.312 78 V C -1.109 175.017 176.094 0.053 0.000 1.115 78 V CA -1.013 61.364 62.300 0.129 0.000 0.998 78 V CB 1.726 33.558 31.823 0.015 0.000 1.042 78 V HN 0.969 nan 8.190 nan 0.000 0.433 79 L N 2.826 124.023 121.223 -0.045 0.000 2.365 79 L HA 0.907 5.216 4.340 -0.052 0.000 0.273 79 L C -0.370 176.406 176.870 -0.158 0.000 1.000 79 L CA 0.001 54.692 54.840 -0.247 0.000 0.819 79 L CB 1.614 43.296 42.059 -0.628 0.000 1.284 79 L HN 1.126 nan 8.230 nan 0.000 0.418 80 K N 2.888 123.183 120.400 -0.175 0.000 2.507 80 K HA 0.917 5.206 4.320 -0.052 0.000 0.284 80 K C -0.163 176.351 176.600 -0.142 0.000 1.038 80 K CA -0.571 55.650 56.287 -0.110 0.000 0.903 80 K CB 0.906 33.376 32.500 -0.050 0.000 1.531 80 K HN 1.046 nan 8.250 nan 0.000 0.430 81 G N -0.533 108.208 108.800 -0.097 0.000 2.584 81 G HA2 0.176 4.105 3.960 -0.052 0.000 0.229 81 G HA3 0.176 4.105 3.960 -0.052 0.000 0.229 81 G C 0.585 175.414 174.900 -0.117 0.000 1.320 81 G CA 0.457 45.505 45.100 -0.086 0.000 0.891 81 G HN 1.842 nan 8.290 nan 0.000 0.573 82 G N -0.799 107.958 108.800 -0.072 0.000 2.596 82 G HA2 -0.016 3.913 3.960 -0.052 0.000 0.295 82 G HA3 -0.016 3.913 3.960 -0.052 0.000 0.295 82 G C -0.488 174.404 174.900 -0.013 0.000 1.240 82 G CA 1.559 46.624 45.100 -0.059 0.000 0.985 82 G HN 1.572 nan 8.290 nan 0.000 0.555 83 P HA 0.268 nan 4.420 nan 0.000 0.257 83 P C 0.627 177.890 177.300 -0.062 0.000 1.281 83 P CA 0.268 63.357 63.100 -0.018 0.000 0.826 83 P CB -0.021 31.682 31.700 0.004 0.000 1.237 84 L N 0.448 121.602 121.223 -0.115 0.000 2.357 84 L HA 0.374 4.683 4.340 -0.052 0.000 0.273 84 L C 0.226 177.105 176.870 0.015 0.000 1.080 84 L CA -0.496 54.291 54.840 -0.089 0.000 0.803 84 L CB 0.558 42.471 42.059 -0.242 0.000 1.174 84 L HN -0.226 nan 8.230 nan 0.000 0.443 85 D N 2.116 122.574 120.400 0.096 0.000 2.344 85 D HA 0.572 5.181 4.640 -0.052 0.000 0.239 85 D C 0.331 176.696 176.300 0.108 0.000 1.064 85 D CA 0.204 54.248 54.000 0.074 0.000 0.829 85 D CB 1.931 42.759 40.800 0.047 0.000 1.129 85 D HN 0.781 nan 8.370 nan 0.000 0.506 86 G N 1.775 110.601 108.800 0.044 0.000 2.655 86 G HA2 -0.109 3.820 3.960 -0.052 0.000 0.680 86 G HA3 -0.109 3.820 3.960 -0.052 0.000 0.680 86 G C -0.614 174.308 174.900 0.036 0.000 1.302 86 G CA -0.947 44.140 45.100 -0.020 0.000 0.872 86 G HN 0.440 nan 8.290 nan 0.000 0.540 87 T N 0.600 115.102 114.554 -0.088 0.000 2.824 87 T HA 0.628 4.946 4.350 -0.052 0.000 0.280 87 T C -1.043 173.547 174.700 -0.184 0.000 0.995 87 T CA -0.020 62.045 62.100 -0.059 0.000 1.009 87 T CB 1.330 70.131 68.868 -0.113 0.000 0.955 87 T HN 0.502 nan 8.240 nan 0.000 0.452 88 Y N 1.794 121.987 120.300 -0.178 0.000 2.328 88 Y HA 0.435 4.952 4.550 -0.054 0.000 0.336 88 Y C 0.797 176.591 175.900 -0.177 0.000 0.960 88 Y CA -1.033 56.955 58.100 -0.186 0.000 1.134 88 Y CB 1.173 39.552 38.460 -0.135 0.000 1.166 88 Y HN 0.352 nan 8.280 nan 0.000 0.464 89 R N 2.708 123.015 120.500 -0.322 0.000 2.357 89 R HA 0.373 4.682 4.340 -0.052 0.000 0.296 89 R C -0.844 175.383 176.300 -0.121 0.000 1.052 89 R CA -1.100 54.830 56.100 -0.283 0.000 0.988 89 R CB 1.195 31.148 30.300 -0.578 0.000 1.025 89 R HN 0.542 nan 8.270 nan 0.000 0.469 90 L N 3.781 124.980 121.223 -0.040 0.000 2.410 90 L HA 0.116 4.425 4.340 -0.052 0.000 0.273 90 L C 0.560 177.386 176.870 -0.073 0.000 1.152 90 L CA 0.748 55.416 54.840 -0.287 0.000 0.855 90 L CB 0.623 42.358 42.059 -0.541 0.000 1.129 90 L HN 0.802 nan 8.230 nan 0.000 0.463 91 I N 2.206 122.793 120.570 0.029 0.000 3.565 91 I HA 0.196 4.335 4.170 -0.052 0.000 0.287 91 I C -0.267 175.954 176.117 0.174 0.000 1.193 91 I CA 0.047 61.459 61.300 0.187 0.000 1.402 91 I CB 0.296 38.452 38.000 0.261 0.000 1.284 91 I HN 0.893 nan 8.210 nan 0.000 0.454 92 Q N 0.303 120.169 119.800 0.111 0.000 2.630 92 Q HA 0.410 4.718 4.340 -0.052 0.000 0.295 92 Q C -1.195 174.907 176.000 0.171 0.000 0.944 92 Q CA -0.800 55.107 55.803 0.173 0.000 0.766 92 Q CB 1.432 30.201 28.738 0.053 0.000 1.471 92 Q HN 0.178 nan 8.270 nan 0.000 0.416 93 F N -1.347 118.686 119.950 0.139 0.000 2.593 93 F HA 0.931 5.431 4.527 -0.045 0.000 0.320 93 F C -0.720 175.030 175.800 -0.083 0.000 1.060 93 F CA -0.622 57.345 58.000 -0.054 0.000 0.940 93 F CB 1.959 40.898 39.000 -0.101 0.000 1.268 93 F HN 0.859 nan 8.300 nan 0.000 0.475 94 H N -0.759 118.338 119.070 0.046 0.000 2.948 94 H HA 0.584 5.112 4.556 -0.047 0.000 0.315 94 H C -2.321 172.821 175.328 -0.310 0.000 1.360 94 H CA -1.124 54.806 56.048 -0.196 0.000 1.125 94 H CB 1.577 31.249 29.762 -0.150 0.000 1.844 94 H HN 0.664 nan 8.280 nan 0.000 0.529 95 F N -0.101 119.766 119.950 -0.139 0.000 2.598 95 F HA 0.480 4.971 4.527 -0.059 0.000 0.327 95 F C 0.240 176.040 175.800 0.001 0.000 1.057 95 F CA -0.676 57.346 58.000 0.036 0.000 0.957 95 F CB 1.794 40.908 39.000 0.191 0.000 1.278 95 F HN 0.405 nan 8.300 nan 0.000 0.484 96 H N 0.128 119.517 119.070 0.531 0.000 2.529 96 H HA 0.368 4.896 4.556 -0.047 0.000 0.348 96 H C -1.413 174.225 175.328 0.517 0.000 1.079 96 H CA -0.864 55.379 56.048 0.325 0.000 1.198 96 H CB 1.991 31.905 29.762 0.253 0.000 1.521 96 H HN 0.816 nan 8.280 nan 0.000 0.514 97 W N 1.501 123.040 121.300 0.399 0.000 3.018 97 W HA 0.679 5.296 4.660 -0.071 0.000 0.352 97 W C -0.883 175.852 176.519 0.360 0.000 1.230 97 W CA -1.352 56.200 57.345 0.345 0.000 1.162 97 W CB 0.540 30.226 29.460 0.377 0.000 1.483 97 W HN 0.690 nan 8.180 nan 0.000 0.584 98 G N -0.271 108.829 108.800 0.500 0.000 2.597 98 G HA2 0.437 4.366 3.960 -0.052 0.000 0.317 98 G HA3 0.437 4.366 3.960 -0.052 0.000 0.317 98 G C 0.173 175.301 174.900 0.380 0.000 1.230 98 G CA -0.454 44.885 45.100 0.398 0.000 0.996 98 G HN 0.888 nan 8.290 nan 0.000 0.490 99 S N -1.269 114.612 115.700 0.302 0.000 2.496 99 S HA 0.248 4.687 4.470 -0.052 0.000 0.224 99 S C 0.687 175.396 174.600 0.183 0.000 0.996 99 S CA 0.167 58.508 58.200 0.234 0.000 0.927 99 S CB -0.290 63.025 63.200 0.191 0.000 0.774 99 S HN 0.314 nan 8.310 nan 0.000 0.524 100 L N 0.666 121.989 121.223 0.168 0.000 2.350 100 L HA 0.506 4.815 4.340 -0.052 0.000 0.260 100 L C 0.033 176.959 176.870 0.093 0.000 1.015 100 L CA -0.904 54.003 54.840 0.111 0.000 0.821 100 L CB 1.365 43.478 42.059 0.090 0.000 1.370 100 L HN -0.206 nan 8.230 nan 0.000 0.416 101 D N 1.104 121.538 120.400 0.057 0.000 2.264 101 D HA -0.073 4.536 4.640 -0.052 0.000 0.208 101 D C 1.687 177.995 176.300 0.014 0.000 0.966 101 D CA 1.189 55.212 54.000 0.039 0.000 0.864 101 D CB 0.091 40.903 40.800 0.020 0.000 0.933 101 D HN 0.800 nan 8.370 nan 0.000 0.499 102 G N -0.008 108.791 108.800 -0.001 0.000 3.026 102 G HA2 0.015 3.943 3.960 -0.052 0.000 0.208 102 G HA3 0.015 3.943 3.960 -0.052 0.000 0.208 102 G C 0.414 175.263 174.900 -0.084 0.000 1.169 102 G CA -0.065 45.007 45.100 -0.047 0.000 0.788 102 G HN 0.343 nan 8.290 nan 0.000 0.533 103 Q N -3.339 116.420 119.800 -0.068 0.000 2.590 103 Q HA 0.614 4.923 4.340 -0.052 0.000 0.295 103 Q C 0.122 175.998 176.000 -0.207 0.000 0.973 103 Q CA -0.504 55.167 55.803 -0.219 0.000 0.768 103 Q CB 1.456 30.097 28.738 -0.161 0.000 1.479 103 Q HN 0.385 nan 8.270 nan 0.000 0.419 104 G N 0.543 108.984 108.800 -0.598 0.000 3.345 104 G HA2 -0.168 3.760 3.960 -0.052 0.000 0.199 104 G HA3 -0.168 3.760 3.960 -0.052 0.000 0.199 104 G C 0.092 174.868 174.900 -0.207 0.000 1.057 104 G CA 0.085 45.018 45.100 -0.278 0.000 0.865 104 G HN 1.151 nan 8.290 nan 0.000 0.449 105 S N 0.516 116.134 115.700 -0.137 0.000 2.600 105 S HA 0.590 5.028 4.470 -0.052 0.000 0.265 105 S C 0.836 175.437 174.600 0.000 0.000 1.325 105 S CA 0.685 58.963 58.200 0.131 0.000 1.002 105 S CB 2.037 65.474 63.200 0.396 0.000 0.921 105 S HN 0.393 nan 8.310 nan 0.000 0.554 106 E N 0.479 120.772 120.200 0.155 0.000 2.094 106 E HA 0.048 4.367 4.350 -0.052 0.000 0.193 106 E C -0.089 176.484 176.600 -0.045 0.000 0.950 106 E CA 0.388 56.818 56.400 0.049 0.000 0.842 106 E CB -0.179 29.498 29.700 -0.039 0.000 0.816 106 E HN 0.769 nan 8.360 nan 0.000 0.465 107 H N 0.688 119.867 119.070 0.181 0.000 2.690 107 H HA 0.121 4.645 4.556 -0.052 0.000 0.365 107 H C 0.138 175.620 175.328 0.257 0.000 1.142 107 H CA 0.490 56.651 56.048 0.189 0.000 1.417 107 H CB 0.901 30.817 29.762 0.256 0.000 1.446 107 H HN 0.041 nan 8.280 nan 0.000 0.599 108 T N -1.137 113.531 114.554 0.189 0.000 2.916 108 T HA 0.630 4.948 4.350 -0.052 0.000 0.292 108 T C -0.853 173.813 174.700 -0.056 0.000 1.064 108 T CA -1.012 61.091 62.100 0.006 0.000 1.011 108 T CB 1.269 70.090 68.868 -0.078 0.000 1.152 108 T HN 0.276 nan 8.240 nan 0.000 0.510 109 V N 2.228 122.050 119.914 -0.152 0.000 2.376 109 V HA 0.366 4.455 4.120 -0.052 0.000 0.287 109 V C -0.561 175.447 176.094 -0.145 0.000 1.015 109 V CA -0.637 61.556 62.300 -0.178 0.000 0.834 109 V CB 0.847 32.598 31.823 -0.120 0.000 1.001 109 V HN 1.112 nan 8.190 nan 0.000 0.428 110 D N 4.648 124.967 120.400 -0.136 0.000 2.708 110 D HA -0.178 4.431 4.640 -0.052 0.000 0.236 110 D C 1.028 177.279 176.300 -0.082 0.000 1.146 110 D CA 1.014 54.968 54.000 -0.078 0.000 0.662 110 D CB -0.453 40.328 40.800 -0.033 0.000 1.059 110 D HN 0.860 nan 8.370 nan 0.000 0.428 111 K N -2.845 117.496 120.400 -0.099 0.000 3.472 111 K HA -0.263 4.025 4.320 -0.052 0.000 0.315 111 K C 0.546 177.062 176.600 -0.140 0.000 1.320 111 K CA 1.170 57.397 56.287 -0.101 0.000 0.962 111 K CB -1.278 31.178 32.500 -0.072 0.000 1.251 111 K HN 0.532 nan 8.250 nan 0.000 0.443 112 K N 2.286 122.574 120.400 -0.187 0.000 2.276 112 K HA 0.175 4.464 4.320 -0.052 0.000 0.283 112 K C -0.342 176.038 176.600 -0.368 0.000 1.044 112 K CA -0.025 56.088 56.287 -0.291 0.000 0.944 112 K CB 0.612 32.895 32.500 -0.363 0.000 1.012 112 K HN -0.006 nan 8.250 nan 0.000 0.472 113 K N 2.956 123.137 120.400 -0.365 0.000 2.138 113 K HA 0.235 4.524 4.320 -0.052 0.000 0.263 113 K C -0.944 175.402 176.600 -0.423 0.000 0.965 113 K CA -0.641 55.449 56.287 -0.328 0.000 0.868 113 K CB 0.983 33.303 32.500 -0.301 0.000 1.083 113 K HN 0.381 nan 8.250 nan 0.000 0.443 114 Y N -0.343 119.853 120.300 -0.172 0.000 2.545 114 Y HA 0.253 4.772 4.550 -0.053 0.000 0.324 114 Y C 1.238 177.128 175.900 -0.017 0.000 1.220 114 Y CA -0.274 57.780 58.100 -0.077 0.000 1.290 114 Y CB 1.310 39.773 38.460 0.005 0.000 1.355 114 Y HN 0.735 nan 8.280 nan 0.000 0.516 115 A N 0.739 123.690 122.820 0.218 0.000 2.015 115 A HA 0.384 4.673 4.320 -0.052 0.000 0.219 115 A C 0.710 178.435 177.584 0.234 0.000 1.163 115 A CA 1.611 53.741 52.037 0.156 0.000 0.646 115 A CB -0.517 18.555 19.000 0.120 0.000 0.806 115 A HN 0.749 nan 8.150 nan 0.000 0.448 116 A N -1.701 121.309 122.820 0.318 0.000 2.586 116 A HA 0.656 4.944 4.320 -0.052 0.000 0.290 116 A C -1.061 176.788 177.584 0.441 0.000 1.086 116 A CA -0.248 52.042 52.037 0.421 0.000 0.665 116 A CB 0.719 20.005 19.000 0.478 0.000 1.279 116 A HN 0.210 nan 8.150 nan 0.000 0.423 117 E N 0.209 120.682 120.200 0.455 0.000 2.278 117 E HA 0.488 4.806 4.350 -0.052 0.000 0.272 117 E C -1.945 174.746 176.600 0.152 0.000 0.890 117 E CA -0.659 55.912 56.400 0.285 0.000 0.770 117 E CB 1.648 31.496 29.700 0.245 0.000 1.212 117 E HN 0.764 nan 8.360 nan 0.000 0.415 118 L N 4.852 126.093 121.223 0.030 0.000 2.292 118 L HA 0.388 4.696 4.340 -0.052 0.000 0.284 118 L C -1.409 175.364 176.870 -0.162 0.000 1.065 118 L CA 0.033 54.690 54.840 -0.304 0.000 0.806 118 L CB 0.750 42.614 42.059 -0.326 0.000 1.175 118 L HN 0.610 nan 8.230 nan 0.000 0.431 119 H N 5.564 124.472 119.070 -0.270 0.000 2.587 119 H HA 0.460 4.984 4.556 -0.053 0.000 0.325 119 H C -1.001 174.195 175.328 -0.220 0.000 1.012 119 H CA -0.862 55.079 56.048 -0.177 0.000 1.213 119 H CB 1.316 31.003 29.762 -0.125 0.000 1.431 119 H HN 0.508 nan 8.280 nan 0.000 0.492 120 L N 4.660 125.908 121.223 0.042 0.000 2.262 120 L HA 0.252 4.561 4.340 -0.052 0.000 0.288 120 L C -0.410 176.434 176.870 -0.045 0.000 1.035 120 L CA -0.637 54.209 54.840 0.010 0.000 0.820 120 L CB 1.047 43.153 42.059 0.079 0.000 1.204 120 L HN 0.368 nan 8.230 nan 0.000 0.424 121 V N 2.895 122.756 119.914 -0.088 0.000 2.465 121 V HA 0.358 4.446 4.120 -0.052 0.000 0.279 121 V C -0.419 175.619 176.094 -0.093 0.000 1.045 121 V CA -0.557 61.752 62.300 0.017 0.000 0.938 121 V CB 0.914 32.836 31.823 0.165 0.000 0.986 121 V HN 0.638 nan 8.190 nan 0.000 0.467 122 H N 3.209 122.378 119.070 0.166 0.000 2.821 122 H HA 0.651 5.178 4.556 -0.050 0.000 0.373 122 H C -0.792 174.771 175.328 0.391 0.000 1.165 122 H CA -0.695 55.477 56.048 0.207 0.000 1.154 122 H CB 1.603 31.436 29.762 0.118 0.000 1.765 122 H HN 0.773 nan 8.280 nan 0.000 0.549 123 W N 0.850 122.380 121.300 0.384 0.000 2.761 123 W HA 0.429 5.057 4.660 -0.053 0.000 0.340 123 W C -0.644 175.884 176.519 0.014 0.000 1.072 123 W CA -0.935 56.567 57.345 0.262 0.000 1.215 123 W CB 0.914 30.531 29.460 0.261 0.000 1.420 123 W HN 0.459 nan 8.180 nan 0.000 0.519 124 N N 3.057 121.731 118.700 -0.043 0.000 2.427 124 N HA -0.011 4.697 4.740 -0.052 0.000 0.269 124 N C 0.643 176.031 175.510 -0.203 0.000 1.235 124 N CA 0.586 53.267 53.050 -0.616 0.000 0.934 124 N CB 0.791 38.961 38.487 -0.528 0.000 1.121 124 N HN 0.533 nan 8.380 nan 0.000 0.480 128 Y N 2.019 122.370 120.300 0.085 0.000 2.490 128 Y HA 0.313 4.831 4.550 -0.052 0.000 0.281 128 Y C 1.907 177.867 175.900 0.100 0.000 1.174 128 Y CA 0.814 58.960 58.100 0.076 0.000 1.295 128 Y CB 0.647 39.131 38.460 0.040 0.000 1.062 128 Y HN 0.489 nan 8.280 nan 0.000 0.522 129 G N 0.566 109.557 108.800 0.318 0.000 2.507 129 G HA2 -0.369 3.560 3.960 -0.052 0.000 0.240 129 G HA3 -0.369 3.560 3.960 -0.052 0.000 0.240 129 G C -0.034 174.932 174.900 0.110 0.000 1.119 129 G CA 0.865 46.115 45.100 0.250 0.000 0.664 129 G HN 0.541 nan 8.290 nan 0.000 0.516 130 D N -2.347 117.924 120.400 -0.215 0.000 2.615 130 D HA 0.552 5.161 4.640 -0.052 0.000 0.267 130 D C 0.541 176.297 176.300 -0.907 0.000 1.236 130 D CA -0.282 53.259 54.000 -0.766 0.000 0.839 130 D CB -0.074 40.528 40.800 -0.330 0.000 1.380 130 D HN 0.227 nan 8.370 nan 0.000 0.433 131 F N 0.994 120.205 119.950 -1.232 0.000 2.095 131 F HA 0.062 4.560 4.527 -0.048 0.000 0.298 131 F C 2.207 177.787 175.800 -0.368 0.000 1.104 131 F CA 2.523 60.021 58.000 -0.835 0.000 1.232 131 F CB -0.487 38.102 39.000 -0.685 0.000 0.987 131 F HN 0.528 nan 8.300 nan 0.000 0.475 132 G N 0.334 108.987 108.800 -0.244 0.000 2.442 132 G HA2 -0.239 3.690 3.960 -0.052 0.000 0.219 132 G HA3 -0.239 3.690 3.960 -0.052 0.000 0.219 132 G C 1.741 176.489 174.900 -0.252 0.000 1.141 132 G CA 0.801 45.783 45.100 -0.198 0.000 0.763 132 G HN 0.213 nan 8.290 nan 0.000 0.554 133 K N 0.752 121.012 120.400 -0.234 0.000 2.116 133 K HA 0.211 4.499 4.320 -0.052 0.000 0.203 133 K C 2.889 179.303 176.600 -0.310 0.000 1.052 133 K CA 0.951 57.119 56.287 -0.199 0.000 0.952 133 K CB -0.740 31.709 32.500 -0.085 0.000 0.729 133 K HN 0.236 nan 8.250 nan 0.000 0.446 134 A N 1.825 124.473 122.820 -0.287 0.000 1.908 134 A HA -0.153 4.136 4.320 -0.052 0.000 0.218 134 A C 2.317 179.668 177.584 -0.389 0.000 1.181 134 A CA 2.162 54.031 52.037 -0.280 0.000 0.627 134 A CB -0.988 18.017 19.000 0.009 0.000 0.818 134 A HN 0.164 nan 8.150 nan 0.000 0.445 135 V N -2.952 116.669 119.914 -0.488 0.000 2.867 135 V HA -0.174 3.914 4.120 -0.052 0.000 0.260 135 V C 1.549 177.482 176.094 -0.268 0.000 1.099 135 V CA 2.002 64.067 62.300 -0.391 0.000 1.122 135 V CB -0.797 30.758 31.823 -0.445 0.000 0.708 135 V HN 0.509 nan 8.190 nan 0.000 0.490 136 Q N 0.254 119.885 119.800 -0.283 0.000 2.365 136 Q HA 0.267 4.576 4.340 -0.052 0.000 0.203 136 Q C 0.113 175.968 176.000 -0.243 0.000 0.929 136 Q CA 0.354 56.026 55.803 -0.219 0.000 0.948 136 Q CB 0.336 28.958 28.738 -0.192 0.000 1.043 136 Q HN 0.737 nan 8.270 nan 0.000 0.505 137 Q N -0.126 119.485 119.800 -0.314 0.000 2.377 137 Q HA 0.284 4.592 4.340 -0.052 0.000 0.271 137 Q C -1.869 174.045 176.000 -0.143 0.000 1.077 137 Q CA -1.984 53.636 55.803 -0.304 0.000 0.820 137 Q CB 1.710 30.026 28.738 -0.704 0.000 1.347 137 Q HN -0.123 nan 8.270 nan 0.000 0.444 138 P HA -0.137 nan 4.420 nan 0.000 0.220 138 P C 0.200 177.523 177.300 0.039 0.000 1.148 138 P CA 1.399 64.499 63.100 -0.001 0.000 0.803 138 P CB 0.324 32.035 31.700 0.020 0.000 0.782 139 D N -1.676 118.778 120.400 0.090 0.000 2.670 139 D HA 0.157 4.765 4.640 -0.052 0.000 0.255 139 D C 1.493 177.965 176.300 0.288 0.000 1.286 139 D CA -0.509 53.602 54.000 0.185 0.000 0.830 139 D CB -0.862 40.065 40.800 0.212 0.000 1.065 139 D HN 0.018 nan 8.370 nan 0.000 0.486 140 G N 0.198 109.083 108.800 0.142 0.000 2.430 140 G HA2 0.129 4.058 3.960 -0.052 0.000 0.216 140 G HA3 0.129 4.058 3.960 -0.052 0.000 0.216 140 G C 0.638 175.699 174.900 0.267 0.000 1.146 140 G CA 0.284 45.467 45.100 0.139 0.000 0.793 140 G HN 0.287 nan 8.290 nan 0.000 0.537 141 L N -0.318 121.042 121.223 0.228 0.000 2.323 141 L HA 0.742 5.051 4.340 -0.052 0.000 0.265 141 L C -0.707 176.227 176.870 0.107 0.000 1.012 141 L CA -1.160 53.837 54.840 0.263 0.000 0.820 141 L CB 2.442 44.545 42.059 0.073 0.000 1.334 141 L HN 0.045 nan 8.230 nan 0.000 0.427 142 A N 1.821 124.650 122.820 0.015 0.000 2.357 142 A HA 0.725 5.014 4.320 -0.052 0.000 0.295 142 A C -1.078 176.365 177.584 -0.234 0.000 1.121 142 A CA -0.430 51.392 52.037 -0.359 0.000 0.742 142 A CB 1.458 19.974 19.000 -0.807 0.000 1.181 142 A HN 0.328 nan 8.150 nan 0.000 0.454 143 V N 3.190 122.803 119.914 -0.502 0.000 2.459 143 V HA 0.399 4.488 4.120 -0.052 0.000 0.295 143 V C -0.440 175.460 176.094 -0.324 0.000 1.029 143 V CA -0.575 61.427 62.300 -0.496 0.000 0.874 143 V CB 1.437 32.578 31.823 -1.136 0.000 0.985 143 V HN 0.803 nan 8.190 nan 0.000 0.438 144 L N 4.788 125.972 121.223 -0.065 0.000 2.260 144 L HA 0.765 5.074 4.340 -0.052 0.000 0.289 144 L C 0.600 177.534 176.870 0.107 0.000 1.057 144 L CA 0.479 55.317 54.840 -0.004 0.000 0.811 144 L CB 0.808 42.895 42.059 0.047 0.000 1.184 144 L HN 0.746 nan 8.230 nan 0.000 0.429 145 G N 6.172 115.075 108.800 0.172 0.000 2.356 145 G HA2 0.647 4.576 3.960 -0.052 0.000 0.322 145 G HA3 0.647 4.576 3.960 -0.052 0.000 0.322 145 G C -0.930 173.938 174.900 -0.052 0.000 1.125 145 G CA -0.438 44.805 45.100 0.238 0.000 0.885 145 G HN 0.575 nan 8.290 nan 0.000 0.467 146 I N 1.210 121.722 120.570 -0.098 0.000 2.533 146 I HA 0.342 4.481 4.170 -0.052 0.000 0.290 146 I C -0.877 175.144 176.117 -0.161 0.000 1.056 146 I CA -0.670 60.541 61.300 -0.148 0.000 1.057 146 I CB 2.210 40.192 38.000 -0.030 0.000 1.240 146 I HN 0.240 nan 8.210 nan 0.000 0.423 147 F N 5.594 125.519 119.950 -0.041 0.000 2.375 147 F HA 0.456 4.952 4.527 -0.053 0.000 0.333 147 F C -0.073 175.666 175.800 -0.103 0.000 1.104 147 F CA -0.502 57.392 58.000 -0.177 0.000 1.149 147 F CB 0.800 39.323 39.000 -0.796 0.000 1.190 147 F HN 0.142 nan 8.300 nan 0.000 0.533 148 L N 3.227 124.592 121.223 0.238 0.000 2.322 148 L HA 0.451 4.760 4.340 -0.052 0.000 0.281 148 L C -0.326 176.685 176.870 0.236 0.000 1.014 148 L CA -0.595 54.367 54.840 0.203 0.000 0.815 148 L CB 1.625 43.822 42.059 0.230 0.000 1.247 148 L HN 0.594 nan 8.230 nan 0.000 0.421 149 K N 1.980 122.498 120.400 0.196 0.000 2.281 149 K HA 0.799 5.088 4.320 -0.052 0.000 0.242 149 K C -1.157 175.505 176.600 0.104 0.000 0.971 149 K CA -0.947 55.473 56.287 0.221 0.000 0.834 149 K CB 1.966 34.616 32.500 0.250 0.000 1.181 149 K HN 0.160 nan 8.250 nan 0.000 0.435 150 V N 1.405 121.361 119.914 0.069 0.000 2.461 150 V HA 0.484 4.573 4.120 -0.052 0.000 0.275 150 V C 0.505 176.612 176.094 0.021 0.000 1.047 150 V CA 0.610 62.922 62.300 0.020 0.000 0.955 150 V CB 0.504 32.329 31.823 0.004 0.000 0.988 150 V HN 1.107 nan 8.190 nan 0.000 0.471 151 G N 3.455 112.261 108.800 0.011 0.000 3.218 151 G HA2 0.225 4.153 3.960 -0.052 0.000 0.143 151 G HA3 0.225 4.153 3.960 -0.052 0.000 0.143 151 G C -0.270 174.631 174.900 0.003 0.000 1.220 151 G CA -0.133 44.974 45.100 0.012 0.000 1.382 151 G HN 0.546 nan 8.290 nan 0.000 0.682 152 S N 0.810 116.515 115.700 0.008 0.000 2.585 152 S HA 0.590 5.029 4.470 -0.052 0.000 0.273 152 S C 0.678 175.279 174.600 0.002 0.000 1.339 152 S CA 0.203 58.407 58.200 0.006 0.000 1.028 152 S CB 1.258 64.464 63.200 0.011 0.000 0.906 152 S HN 1.147 nan 8.310 nan 0.000 0.528 153 A N 1.812 124.631 122.820 -0.001 0.000 2.445 153 A HA 0.405 4.694 4.320 -0.052 0.000 0.242 153 A C 0.174 177.768 177.584 0.017 0.000 1.075 153 A CA -0.158 51.878 52.037 -0.002 0.000 0.777 153 A CB 0.039 19.038 19.000 -0.001 0.000 1.013 153 A HN 0.598 nan 8.150 nan 0.000 0.493 154 K N 2.796 123.211 120.400 0.026 0.000 2.347 154 K HA 0.453 4.742 4.320 -0.052 0.000 0.262 154 K C -2.318 174.326 176.600 0.072 0.000 1.052 154 K CA -2.086 54.234 56.287 0.054 0.000 0.946 154 K CB 1.093 33.639 32.500 0.076 0.000 1.220 154 K HN 0.290 nan 8.250 nan 0.000 0.450 155 P HA -0.162 nan 4.420 nan 0.000 0.216 155 P C 0.905 178.273 177.300 0.113 0.000 1.157 155 P CA 1.387 64.530 63.100 0.072 0.000 0.880 155 P CB 0.241 31.971 31.700 0.051 0.000 0.791 156 G N -0.944 107.930 108.800 0.124 0.000 2.559 156 G HA2 -0.187 3.742 3.960 -0.052 0.000 0.216 156 G HA3 -0.187 3.742 3.960 -0.052 0.000 0.216 156 G C 1.276 176.385 174.900 0.348 0.000 1.126 156 G CA 0.200 45.404 45.100 0.173 0.000 0.778 156 G HN 0.240 nan 8.290 nan 0.000 0.543 157 L N -0.428 120.970 121.223 0.292 0.000 2.477 157 L HA 0.325 4.634 4.340 -0.052 0.000 0.220 157 L C 2.458 179.490 176.870 0.269 0.000 1.106 157 L CA 0.911 55.955 54.840 0.341 0.000 0.851 157 L CB 0.049 42.252 42.059 0.240 0.000 0.994 157 L HN 0.154 nan 8.230 nan 0.000 0.462 158 Q N 0.371 120.295 119.800 0.206 0.000 2.096 158 Q HA -0.250 4.059 4.340 -0.052 0.000 0.204 158 Q C 2.142 178.247 176.000 0.174 0.000 0.982 158 Q CA 1.951 57.842 55.803 0.146 0.000 0.850 158 Q CB -0.102 28.697 28.738 0.102 0.000 0.901 158 Q HN 0.442 nan 8.270 nan 0.000 0.422 159 K N -1.148 119.415 120.400 0.271 0.000 2.211 159 K HA -0.109 4.179 4.320 -0.052 0.000 0.204 159 K C 1.851 178.629 176.600 0.297 0.000 1.047 159 K CA 1.226 57.699 56.287 0.310 0.000 0.935 159 K CB 0.023 32.782 32.500 0.432 0.000 0.728 159 K HN 0.083 nan 8.250 nan 0.000 0.452 160 V N 0.191 120.233 119.914 0.213 0.000 2.323 160 V HA -0.191 3.898 4.120 -0.052 0.000 0.244 160 V C 2.135 178.146 176.094 -0.139 0.000 1.041 160 V CA 1.277 63.550 62.300 -0.045 0.000 1.025 160 V CB -0.147 31.703 31.823 0.045 0.000 0.656 160 V HN 0.061 nan 8.190 nan 0.000 0.451 161 V N 0.362 120.267 119.914 -0.016 0.000 2.332 161 V HA -0.287 3.802 4.120 -0.052 0.000 0.248 161 V C 2.259 178.297 176.094 -0.094 0.000 1.055 161 V CA 2.302 64.572 62.300 -0.049 0.000 1.038 161 V CB -0.679 31.147 31.823 0.006 0.000 0.651 161 V HN 0.559 nan 8.190 nan 0.000 0.450 162 D N -0.717 119.661 120.400 -0.037 0.000 2.219 162 D HA -0.102 4.506 4.640 -0.052 0.000 0.205 162 D C 1.870 178.131 176.300 -0.064 0.000 0.970 162 D CA 1.039 55.021 54.000 -0.029 0.000 0.851 162 D CB 0.025 40.839 40.800 0.024 0.000 0.943 162 D HN 0.367 nan 8.370 nan 0.000 0.488 163 V N 0.453 120.300 119.914 -0.110 0.000 3.608 163 V HA 0.019 4.108 4.120 -0.052 0.000 0.269 163 V C 2.028 177.972 176.094 -0.249 0.000 1.245 163 V CA 0.286 62.496 62.300 -0.149 0.000 1.138 163 V CB -0.153 31.576 31.823 -0.157 0.000 0.841 163 V HN 0.132 nan 8.190 nan 0.000 0.451 164 L N -0.360 120.674 121.223 -0.316 0.000 2.079 164 L HA -0.177 4.132 4.340 -0.052 0.000 0.210 164 L C 2.311 179.039 176.870 -0.237 0.000 1.081 164 L CA 1.864 56.476 54.840 -0.381 0.000 0.752 164 L CB -0.740 41.046 42.059 -0.454 0.000 0.896 164 L HN 0.320 nan 8.230 nan 0.000 0.433 165 D N -0.268 120.034 120.400 -0.163 0.000 2.182 165 D HA -0.162 4.447 4.640 -0.052 0.000 0.201 165 D C 2.279 178.520 176.300 -0.100 0.000 0.986 165 D CA 1.700 55.634 54.000 -0.110 0.000 0.847 165 D CB 0.064 40.817 40.800 -0.078 0.000 0.942 165 D HN 0.360 nan 8.370 nan 0.000 0.467 166 S N -0.068 115.565 115.700 -0.111 0.000 2.593 166 S HA -0.010 4.429 4.470 -0.052 0.000 0.217 166 S C 1.308 175.846 174.600 -0.103 0.000 0.966 166 S CA -0.256 57.889 58.200 -0.091 0.000 0.914 166 S CB -0.401 62.754 63.200 -0.075 0.000 0.776 166 S HN 0.400 nan 8.310 nan 0.000 0.523 167 I N -2.592 117.896 120.570 -0.138 0.000 3.083 167 I HA 0.507 4.645 4.170 -0.052 0.000 0.336 167 I C 0.949 176.998 176.117 -0.113 0.000 1.497 167 I CA -0.738 60.486 61.300 -0.128 0.000 0.936 167 I CB 0.420 38.319 38.000 -0.169 0.000 1.671 167 I HN -0.056 nan 8.210 nan 0.000 0.535 168 K N 1.665 122.010 120.400 -0.093 0.000 2.147 168 K HA -0.053 4.236 4.320 -0.052 0.000 0.205 168 K C 0.756 177.328 176.600 -0.048 0.000 1.049 168 K CA 1.878 58.121 56.287 -0.075 0.000 0.936 168 K CB 0.119 32.584 32.500 -0.059 0.000 0.722 168 K HN 0.715 nan 8.250 nan 0.000 0.446 169 T N -1.978 112.553 114.554 -0.038 0.000 2.942 169 T HA 0.243 4.562 4.350 -0.052 0.000 0.289 169 T C -0.650 174.035 174.700 -0.024 0.000 1.044 169 T CA -1.101 60.986 62.100 -0.021 0.000 1.023 169 T CB 1.854 70.714 68.868 -0.014 0.000 1.123 169 T HN 0.055 nan 8.240 nan 0.000 0.512 170 K N 0.081 120.469 120.400 -0.020 0.000 2.511 170 K HA 0.287 4.576 4.320 -0.052 0.000 0.280 170 K C 1.430 178.008 176.600 -0.038 0.000 1.008 170 K CA 1.405 57.669 56.287 -0.039 0.000 1.050 170 K CB -0.681 31.786 32.500 -0.054 0.000 0.889 170 K HN 1.162 nan 8.250 nan 0.000 0.484 171 G N 3.087 111.863 108.800 -0.040 0.000 2.199 171 G HA2 -0.271 3.658 3.960 -0.052 0.000 0.254 171 G HA3 -0.271 3.658 3.960 -0.052 0.000 0.254 171 G C -0.196 174.685 174.900 -0.031 0.000 0.982 171 G CA 0.190 45.271 45.100 -0.032 0.000 0.632 171 G HN 0.605 nan 8.290 nan 0.000 0.529 172 K N 1.135 121.513 120.400 -0.036 0.000 2.237 172 K HA 0.536 4.825 4.320 -0.052 0.000 0.270 172 K C 0.417 176.987 176.600 -0.051 0.000 1.015 172 K CA 0.598 56.860 56.287 -0.042 0.000 0.949 172 K CB 1.239 33.710 32.500 -0.049 0.000 0.976 172 K HN 0.563 nan 8.250 nan 0.000 0.472 173 S N -0.012 115.658 115.700 -0.050 0.000 2.595 173 S HA 0.821 5.260 4.470 -0.052 0.000 0.281 173 S C -1.311 173.255 174.600 -0.055 0.000 1.117 173 S CA -0.994 57.172 58.200 -0.058 0.000 0.873 173 S CB 2.171 65.345 63.200 -0.045 0.000 1.108 173 S HN 0.656 nan 8.310 nan 0.000 0.477 174 A N 1.145 123.929 122.820 -0.060 0.000 2.515 174 A HA 0.687 4.976 4.320 -0.052 0.000 0.298 174 A C -1.294 176.297 177.584 0.012 0.000 1.059 174 A CA -0.808 51.210 52.037 -0.032 0.000 0.698 174 A CB 1.005 19.975 19.000 -0.049 0.000 1.289 174 A HN 0.798 nan 8.150 nan 0.000 0.404 175 D N 0.435 120.855 120.400 0.033 0.000 2.443 175 D HA 0.339 4.948 4.640 -0.052 0.000 0.239 175 D C -1.155 175.239 176.300 0.157 0.000 1.136 175 D CA 1.330 55.362 54.000 0.054 0.000 0.879 175 D CB 0.650 41.466 40.800 0.026 0.000 1.195 175 D HN 0.339 nan 8.370 nan 0.000 0.443 176 F N 1.778 121.677 119.950 -0.084 0.000 3.065 176 F HA 0.083 4.586 4.527 -0.041 0.000 0.383 176 F C -0.343 175.414 175.800 -0.071 0.000 1.259 176 F CA -0.558 57.390 58.000 -0.087 0.000 1.217 176 F CB 0.434 39.344 39.000 -0.149 0.000 2.042 176 F HN 0.101 nan 8.300 nan 0.000 0.641 177 T N -0.923 113.492 114.554 -0.231 0.000 2.934 177 T HA 0.404 4.723 4.350 -0.052 0.000 0.283 177 T C 0.327 174.892 174.700 -0.225 0.000 1.005 177 T CA -0.273 61.717 62.100 -0.182 0.000 1.041 177 T CB 1.399 70.215 68.868 -0.086 0.000 1.042 177 T HN 0.492 nan 8.240 nan 0.000 0.505 178 N N -1.282 117.345 118.700 -0.122 0.000 2.747 178 N HA -0.180 4.528 4.740 -0.052 0.000 0.249 178 N C -1.040 174.424 175.510 -0.076 0.000 1.107 178 N CA 0.467 53.470 53.050 -0.079 0.000 0.707 178 N CB -1.826 36.620 38.487 -0.069 0.000 1.054 178 N HN 0.642 nan 8.380 nan 0.000 0.555 179 F N 1.539 121.357 119.950 -0.220 0.000 2.404 179 F HA 0.405 4.905 4.527 -0.044 0.000 0.345 179 F C 0.111 175.983 175.800 0.119 0.000 1.110 179 F CA -1.148 56.780 58.000 -0.119 0.000 1.130 179 F CB 0.895 39.789 39.000 -0.177 0.000 1.129 179 F HN -0.027 nan 8.300 nan 0.000 0.500 180 D N 8.195 128.159 120.400 -0.726 0.000 2.392 180 D HA 0.300 4.909 4.640 -0.052 0.000 0.228 180 D C -1.903 174.090 176.300 -0.511 0.000 1.074 180 D CA -2.515 51.257 54.000 -0.381 0.000 0.838 180 D CB 1.848 42.505 40.800 -0.238 0.000 1.067 180 D HN 0.301 nan 8.370 nan 0.000 0.511 181 P HA -0.007 nan 4.420 nan 0.000 0.237 181 P C 0.987 178.319 177.300 0.053 0.000 1.178 181 P CA 0.210 63.331 63.100 0.036 0.000 0.766 181 P CB 0.463 32.176 31.700 0.020 0.000 0.876 182 R N -0.036 120.499 120.500 0.058 0.000 2.152 182 R HA -0.011 4.298 4.340 -0.052 0.000 0.232 182 R C 2.444 178.754 176.300 0.017 0.000 1.117 182 R CA 1.275 57.422 56.100 0.078 0.000 0.981 182 R CB -0.957 29.374 30.300 0.052 0.000 0.870 182 R HN 0.230 nan 8.270 nan 0.000 0.451 183 G N 0.353 109.130 108.800 -0.040 0.000 2.625 183 G HA2 -0.122 3.807 3.960 -0.052 0.000 0.214 183 G HA3 -0.122 3.807 3.960 -0.052 0.000 0.214 183 G C 1.129 176.062 174.900 0.056 0.000 1.132 183 G CA 0.232 45.327 45.100 -0.009 0.000 0.782 183 G HN 0.190 nan 8.290 nan 0.000 0.538 184 L N -0.111 121.150 121.223 0.064 0.000 2.693 184 L HA 0.387 4.696 4.340 -0.052 0.000 0.235 184 L C 0.461 177.358 176.870 0.046 0.000 1.127 184 L CA -0.248 54.637 54.840 0.076 0.000 0.914 184 L CB 0.134 42.209 42.059 0.026 0.000 1.193 184 L HN 0.041 nan 8.230 nan 0.000 0.502 185 L N 1.881 123.125 121.223 0.035 0.000 2.350 185 L HA 0.341 4.649 4.340 -0.052 0.000 0.275 185 L C -1.774 175.102 176.870 0.009 0.000 1.099 185 L CA -1.815 53.034 54.840 0.014 0.000 0.808 185 L CB 0.476 42.534 42.059 -0.001 0.000 1.149 185 L HN -0.133 nan 8.230 nan 0.000 0.442 186 P HA 0.030 nan 4.420 nan 0.000 0.277 186 P C 0.219 177.508 177.300 -0.018 0.000 1.276 186 P CA -0.397 62.701 63.100 -0.003 0.000 0.788 186 P CB 0.922 32.617 31.700 -0.008 0.000 1.114 187 E N -0.247 119.940 120.200 -0.021 0.000 2.072 187 E HA -0.082 4.237 4.350 -0.052 0.000 0.191 187 E C 0.510 177.084 176.600 -0.043 0.000 0.985 187 E CA 0.656 57.038 56.400 -0.029 0.000 0.801 187 E CB -0.009 29.675 29.700 -0.027 0.000 0.750 187 E HN 0.373 nan 8.360 nan 0.000 0.452 188 S N -0.394 115.272 115.700 -0.056 0.000 2.554 188 S HA 0.278 4.717 4.470 -0.052 0.000 0.278 188 S C 0.398 174.957 174.600 -0.068 0.000 1.242 188 S CA -0.660 57.495 58.200 -0.075 0.000 1.051 188 S CB 1.008 64.137 63.200 -0.119 0.000 0.986 188 S HN 0.292 nan 8.310 nan 0.000 0.502 189 L N 2.793 123.986 121.223 -0.050 0.000 2.872 189 L HA 0.329 4.638 4.340 -0.052 0.000 0.245 189 L C -0.207 176.704 176.870 0.068 0.000 1.211 189 L CA -0.330 54.507 54.840 -0.006 0.000 1.013 189 L CB -0.049 42.003 42.059 -0.012 0.000 1.326 189 L HN 0.522 nan 8.230 nan 0.000 0.525 190 D N 1.308 121.674 120.400 -0.057 0.000 2.455 190 D HA 0.216 4.825 4.640 -0.052 0.000 0.241 190 D C -0.417 175.837 176.300 -0.075 0.000 1.138 190 D CA 0.753 54.669 54.000 -0.140 0.000 0.877 190 D CB 0.666 41.168 40.800 -0.497 0.000 1.187 190 D HN 0.140 nan 8.370 nan 0.000 0.451 191 Y N -1.156 119.120 120.300 -0.040 0.000 2.655 191 Y HA 0.632 5.151 4.550 -0.051 0.000 0.336 191 Y C -1.316 174.575 175.900 -0.016 0.000 1.154 191 Y CA -1.462 56.603 58.100 -0.058 0.000 1.055 191 Y CB 1.017 39.483 38.460 0.010 0.000 1.295 191 Y HN 0.232 nan 8.280 nan 0.000 0.465 192 W N 0.517 122.086 121.300 0.449 0.000 2.639 192 W HA 0.635 5.264 4.660 -0.053 0.000 0.347 192 W C -0.787 175.985 176.519 0.422 0.000 1.067 192 W CA -0.790 56.749 57.345 0.323 0.000 1.218 192 W CB 2.254 31.865 29.460 0.251 0.000 1.393 192 W HN 0.699 nan 8.180 nan 0.000 0.557 193 T N 2.040 116.955 114.554 0.602 0.000 2.933 193 T HA 0.626 4.944 4.350 -0.052 0.000 0.305 193 T C -1.759 173.203 174.700 0.438 0.000 1.092 193 T CA -0.248 62.121 62.100 0.448 0.000 1.008 193 T CB 1.341 70.420 68.868 0.352 0.000 1.102 193 T HN 0.340 nan 8.240 nan 0.000 0.469 194 Y N 1.999 122.431 120.300 0.219 0.000 2.624 194 Y HA 0.774 5.292 4.550 -0.053 0.000 0.334 194 Y C -3.301 172.726 175.900 0.211 0.000 1.155 194 Y CA -2.634 55.574 58.100 0.180 0.000 1.046 194 Y CB 0.652 39.199 38.460 0.146 0.000 1.316 194 Y HN 0.392 nan 8.280 nan 0.000 0.457 195 P HA 0.540 nan 4.420 nan 0.000 0.286 195 P C -0.407 176.950 177.300 0.096 0.000 1.269 195 P CA 0.362 63.484 63.100 0.037 0.000 0.787 195 P CB 1.848 33.610 31.700 0.103 0.000 0.920 196 G N 1.438 110.292 108.800 0.090 0.000 2.896 196 G HA2 0.649 4.578 3.960 -0.052 0.000 0.247 196 G HA3 0.649 4.578 3.960 -0.052 0.000 0.247 196 G C -1.050 174.013 174.900 0.271 0.000 1.187 196 G CA -0.368 44.898 45.100 0.276 0.000 0.837 196 G HN 0.645 nan 8.290 nan 0.000 0.559 197 S N -1.508 114.430 115.700 0.396 0.000 2.732 197 S HA 0.730 5.169 4.470 -0.052 0.000 0.293 197 S C -0.530 174.288 174.600 0.362 0.000 1.159 197 S CA -0.761 57.602 58.200 0.270 0.000 0.847 197 S CB 1.043 64.352 63.200 0.182 0.000 1.169 197 S HN 0.634 nan 8.310 nan 0.000 0.501 198 L N 1.431 122.771 121.223 0.196 0.000 2.467 198 L HA 0.275 4.583 4.340 -0.052 0.000 0.270 198 L C 1.748 178.742 176.870 0.206 0.000 1.205 198 L CA 0.153 55.112 54.840 0.199 0.000 0.828 198 L CB 0.712 42.804 42.059 0.055 0.000 1.101 198 L HN 1.099 nan 8.230 nan 0.000 0.479 199 T N -3.629 111.088 114.554 0.272 0.000 3.069 199 T HA 0.091 4.409 4.350 -0.052 0.000 0.252 199 T C 0.497 175.305 174.700 0.180 0.000 1.053 199 T CA 0.092 62.337 62.100 0.242 0.000 0.964 199 T CB -0.214 68.800 68.868 0.245 0.000 1.005 199 T HN 0.719 nan 8.240 nan 0.000 0.532 200 T N -0.873 113.644 114.554 -0.060 0.000 2.924 200 T HA 0.645 4.963 4.350 -0.052 0.000 0.291 200 T C -3.316 170.810 174.700 -0.957 0.000 1.045 200 T CA -2.488 59.238 62.100 -0.623 0.000 1.015 200 T CB 1.614 70.219 68.868 -0.438 0.000 1.103 200 T HN -0.228 nan 8.240 nan 0.000 0.496 201 P HA 0.110 nan 4.420 nan 0.000 0.265 201 P C -1.626 175.020 177.300 -1.090 0.000 1.187 201 P CA -0.933 61.081 63.100 -1.810 0.000 0.766 201 P CB 0.149 30.096 31.700 -2.922 0.000 0.820 202 P HA 0.064 nan 4.420 nan 0.000 0.253 202 P C 0.163 177.216 177.300 -0.411 0.000 1.281 202 P CA 0.287 62.986 63.100 -0.667 0.000 0.792 202 P CB -0.134 31.423 31.700 -0.238 0.000 1.193 203 L N -2.593 118.403 121.223 -0.380 0.000 3.976 203 L HA -0.212 4.097 4.340 -0.052 0.000 0.418 203 L C 0.418 177.258 176.870 -0.049 0.000 1.177 203 L CA 0.125 54.871 54.840 -0.157 0.000 0.968 203 L CB -2.233 39.749 42.059 -0.129 0.000 1.933 203 L HN 0.113 nan 8.230 nan 0.000 0.976 204 L N 0.710 121.898 121.223 -0.058 0.000 2.485 204 L HA 0.035 4.343 4.340 -0.052 0.000 0.275 204 L C 1.239 178.113 176.870 0.007 0.000 1.207 204 L CA 0.392 55.215 54.840 -0.029 0.000 0.855 204 L CB 0.262 42.283 42.059 -0.063 0.000 1.114 204 L HN 0.155 nan 8.230 nan 0.000 0.485 205 E N 2.407 122.616 120.200 0.016 0.000 2.028 205 E HA 0.087 4.405 4.350 -0.052 0.000 0.275 205 E C 0.103 176.713 176.600 0.017 0.000 1.171 205 E CA -0.244 56.183 56.400 0.044 0.000 1.186 205 E CB 0.149 29.880 29.700 0.052 0.000 1.256 205 E HN 0.713 nan 8.360 nan 0.000 0.474 206 C N -0.864 118.435 119.300 -0.002 0.000 3.240 206 C HA 0.428 4.857 4.460 -0.052 0.000 0.271 206 C C 0.303 175.274 174.990 -0.032 0.000 1.534 206 C CA -0.640 58.358 59.018 -0.033 0.000 1.796 206 C CB -0.980 26.708 27.740 -0.086 0.000 2.892 206 C HN 0.140 nan 8.230 nan 0.000 0.566 207 V N 1.752 121.641 119.914 -0.042 0.000 2.459 207 V HA 0.498 4.587 4.120 -0.052 0.000 0.295 207 V C 0.077 176.063 176.094 -0.180 0.000 1.029 207 V CA 0.265 62.464 62.300 -0.168 0.000 0.874 207 V CB 1.816 33.438 31.823 -0.335 0.000 0.985 207 V HN 0.432 nan 8.190 nan 0.000 0.438 208 T N 4.328 118.729 114.554 -0.256 0.000 2.753 208 T HA 0.327 4.646 4.350 -0.052 0.000 0.297 208 T C -0.575 173.894 174.700 -0.384 0.000 0.981 208 T CA -0.064 61.893 62.100 -0.239 0.000 0.956 208 T CB 0.146 68.887 68.868 -0.212 0.000 0.936 208 T HN 0.559 nan 8.240 nan 0.000 0.463 209 W N 3.463 124.536 121.300 -0.377 0.000 2.315 209 W HA 0.556 5.182 4.660 -0.056 0.000 0.316 209 W C 0.008 176.396 176.519 -0.217 0.000 1.211 209 W CA -0.752 56.389 57.345 -0.339 0.000 1.201 209 W CB 0.551 29.672 29.460 -0.565 0.000 1.184 209 W HN 0.461 nan 8.180 nan 0.000 0.544 210 I N 4.468 125.058 120.570 0.033 0.000 2.437 210 I HA 0.190 4.329 4.170 -0.052 0.000 0.279 210 I C -0.792 175.394 176.117 0.115 0.000 1.028 210 I CA -0.817 60.476 61.300 -0.012 0.000 1.142 210 I CB 0.730 38.548 38.000 -0.304 0.000 1.266 210 I HN -0.086 nan 8.210 nan 0.000 0.461 211 V N 6.948 127.015 119.914 0.256 0.000 2.370 211 V HA 0.357 4.446 4.120 -0.052 0.000 0.279 211 V C 0.378 176.643 176.094 0.287 0.000 1.029 211 V CA -0.619 61.808 62.300 0.210 0.000 0.870 211 V CB 1.442 33.363 31.823 0.163 0.000 0.984 211 V HN 0.483 nan 8.190 nan 0.000 0.451 212 L N 4.533 125.825 121.223 0.116 0.000 2.416 212 L HA 0.288 4.597 4.340 -0.052 0.000 0.272 212 L C 1.662 178.615 176.870 0.138 0.000 1.161 212 L CA -0.091 54.797 54.840 0.080 0.000 0.845 212 L CB 0.421 42.486 42.059 0.010 0.000 1.119 212 L HN 0.709 nan 8.230 nan 0.000 0.464 213 K N 2.507 122.842 120.400 -0.108 0.000 2.097 213 K HA -0.084 4.205 4.320 -0.052 0.000 0.205 213 K C 0.663 177.277 176.600 0.022 0.000 1.050 213 K CA 1.004 57.167 56.287 -0.206 0.000 0.938 213 K CB 0.268 32.272 32.500 -0.826 0.000 0.718 213 K HN 0.640 nan 8.250 nan 0.000 0.442 214 E N 1.872 122.045 120.200 -0.044 0.000 2.167 214 E HA 0.184 4.502 4.350 -0.052 0.000 0.284 214 E C -2.425 174.199 176.600 0.041 0.000 1.016 214 E CA -2.811 53.584 56.400 -0.007 0.000 0.817 214 E CB 1.173 30.839 29.700 -0.056 0.000 1.080 214 E HN 0.106 nan 8.360 nan 0.000 0.397 215 P HA 0.178 nan 4.420 nan 0.000 0.276 215 P C -0.498 176.828 177.300 0.043 0.000 1.252 215 P CA -0.227 62.888 63.100 0.025 0.000 0.802 215 P CB 0.526 32.194 31.700 -0.054 0.000 1.035 216 I N -2.885 117.722 120.570 0.060 0.000 2.607 216 I HA 0.609 4.748 4.170 -0.052 0.000 0.305 216 I C -0.230 175.932 176.117 0.076 0.000 0.995 216 I CA -0.657 60.682 61.300 0.066 0.000 1.148 216 I CB 1.881 39.928 38.000 0.078 0.000 1.323 216 I HN 0.022 nan 8.210 nan 0.000 0.461 217 S N 2.906 118.643 115.700 0.062 0.000 2.525 217 S HA 0.731 5.170 4.470 -0.052 0.000 0.290 217 S C -0.334 174.288 174.600 0.036 0.000 1.152 217 S CA -0.625 57.607 58.200 0.054 0.000 1.072 217 S CB 1.718 64.942 63.200 0.039 0.000 1.027 217 S HN 0.634 nan 8.310 nan 0.000 0.500 218 V N 0.791 120.712 119.914 0.011 0.000 2.962 218 V HA 0.879 4.968 4.120 -0.052 0.000 0.313 218 V C -0.004 176.058 176.094 -0.053 0.000 1.099 218 V CA -1.085 61.193 62.300 -0.037 0.000 0.971 218 V CB 1.543 33.303 31.823 -0.105 0.000 1.028 218 V HN 0.855 nan 8.190 nan 0.000 0.430 219 S N 1.141 116.799 115.700 -0.069 0.000 2.632 219 S HA 0.329 4.768 4.470 -0.052 0.000 0.267 219 S C 1.350 175.893 174.600 -0.094 0.000 1.276 219 S CA 0.400 58.564 58.200 -0.061 0.000 0.998 219 S CB 1.291 64.463 63.200 -0.047 0.000 0.953 219 S HN 1.363 nan 8.310 nan 0.000 0.547 220 S N 0.715 116.374 115.700 -0.068 0.000 2.374 220 S HA -0.173 4.266 4.470 -0.052 0.000 0.227 220 S C 1.557 176.101 174.600 -0.094 0.000 1.037 220 S CA 1.938 60.095 58.200 -0.071 0.000 1.024 220 S CB -0.866 62.310 63.200 -0.040 0.000 0.861 220 S HN 0.804 nan 8.310 nan 0.000 0.456 221 E N 1.087 121.238 120.200 -0.082 0.000 2.106 221 E HA -0.091 4.228 4.350 -0.052 0.000 0.192 221 E C 2.337 178.861 176.600 -0.127 0.000 0.984 221 E CA 1.100 57.451 56.400 -0.082 0.000 0.806 221 E CB -0.264 29.401 29.700 -0.057 0.000 0.750 221 E HN 0.624 nan 8.360 nan 0.000 0.458 222 Q N 0.034 119.735 119.800 -0.165 0.000 2.046 222 Q HA -0.100 4.208 4.340 -0.052 0.000 0.200 222 Q C 2.245 177.966 176.000 -0.465 0.000 0.975 222 Q CA 1.533 57.186 55.803 -0.251 0.000 0.836 222 Q CB -0.070 28.532 28.738 -0.227 0.000 0.896 222 Q HN 0.192 nan 8.270 nan 0.000 0.428 223 V N 1.236 120.849 119.914 -0.501 0.000 2.515 223 V HA -0.228 3.860 4.120 -0.052 0.000 0.250 223 V C 2.207 178.086 176.094 -0.357 0.000 1.058 223 V CA 1.224 63.129 62.300 -0.659 0.000 1.064 223 V CB -0.506 31.079 31.823 -0.396 0.000 0.675 223 V HN 0.329 nan 8.190 nan 0.000 0.461 224 L N -0.291 120.811 121.223 -0.201 0.000 2.042 224 L HA -0.233 4.075 4.340 -0.052 0.000 0.210 224 L C 2.588 179.411 176.870 -0.079 0.000 1.076 224 L CA 1.805 56.587 54.840 -0.095 0.000 0.749 224 L CB -0.530 41.491 42.059 -0.063 0.000 0.893 224 L HN 0.290 nan 8.230 nan 0.000 0.432 225 K N -0.972 119.367 120.400 -0.102 0.000 2.211 225 K HA -0.135 4.154 4.320 -0.052 0.000 0.203 225 K C 1.983 178.571 176.600 -0.019 0.000 1.050 225 K CA 0.966 57.218 56.287 -0.058 0.000 0.945 225 K CB -0.098 32.365 32.500 -0.062 0.000 0.732 225 K HN 0.107 nan 8.250 nan 0.000 0.451 226 F N 1.369 121.081 119.950 -0.397 0.000 2.186 226 F HA -0.062 4.442 4.527 -0.039 0.000 0.299 226 F C 1.904 177.493 175.800 -0.352 0.000 1.090 226 F CA 1.016 58.618 58.000 -0.663 0.000 1.307 226 F CB -0.501 37.706 39.000 -1.322 0.000 1.019 226 F HN -0.088 nan 8.300 nan 0.000 0.489 227 R N 0.293 120.824 120.500 0.051 0.000 2.339 227 R HA -0.055 4.254 4.340 -0.052 0.000 0.199 227 R C 1.460 177.834 176.300 0.123 0.000 1.018 227 R CA 0.440 56.673 56.100 0.222 0.000 1.036 227 R CB -0.156 30.248 30.300 0.172 0.000 0.899 227 R HN 0.281 nan 8.270 nan 0.000 0.473 228 K N 0.102 120.530 120.400 0.048 0.000 2.367 228 K HA 0.150 4.439 4.320 -0.052 0.000 0.194 228 K C 0.440 177.037 176.600 -0.005 0.000 1.027 228 K CA 0.063 56.356 56.287 0.011 0.000 1.075 228 K CB 0.466 32.956 32.500 -0.017 0.000 0.845 228 K HN 0.088 nan 8.250 nan 0.000 0.529 229 L N 1.221 122.449 121.223 0.008 0.000 2.475 229 L HA 0.091 4.400 4.340 -0.052 0.000 0.253 229 L C 0.056 176.906 176.870 -0.033 0.000 1.198 229 L CA -0.106 54.727 54.840 -0.011 0.000 0.814 229 L CB 0.432 42.519 42.059 0.047 0.000 1.134 229 L HN 0.117 nan 8.230 nan 0.000 0.478 230 N N -0.745 117.929 118.700 -0.044 0.000 2.240 230 N HA 0.282 4.990 4.740 -0.052 0.000 0.302 230 N C -0.107 175.389 175.510 -0.024 0.000 1.106 230 N CA -0.723 52.301 53.050 -0.043 0.000 0.778 230 N CB 1.829 40.321 38.487 0.008 0.000 1.431 230 N HN 0.329 nan 8.380 nan 0.000 0.479 231 F N 0.533 120.497 119.950 0.025 0.000 2.234 231 F HA -0.035 4.438 4.527 -0.090 0.000 0.296 231 F C 1.670 177.432 175.800 -0.063 0.000 1.089 231 F CA 0.388 58.373 58.000 -0.026 0.000 1.343 231 F CB -0.267 38.732 39.000 -0.002 0.000 1.040 231 F HN 0.505 nan 8.300 nan 0.000 0.498 232 N N 0.765 119.565 118.700 0.167 0.000 2.399 232 N HA 0.166 4.875 4.740 -0.052 0.000 0.250 232 N C 0.453 175.981 175.510 0.030 0.000 1.272 232 N CA 0.293 53.386 53.050 0.072 0.000 0.928 232 N CB 0.766 39.297 38.487 0.074 0.000 1.158 232 N HN 0.112 nan 8.380 nan 0.000 0.463 233 G N -0.619 108.188 108.800 0.011 0.000 2.528 233 G HA2 0.121 4.050 3.960 -0.052 0.000 0.289 233 G HA3 0.121 4.050 3.960 -0.052 0.000 0.289 233 G C -0.410 174.491 174.900 0.002 0.000 1.192 233 G CA -0.566 44.533 45.100 -0.002 0.000 0.921 233 G HN 0.762 nan 8.290 nan 0.000 0.512 234 E N -0.712 119.485 120.200 -0.004 0.000 2.442 234 E HA 0.323 4.642 4.350 -0.052 0.000 0.262 234 E C 1.377 177.977 176.600 -0.000 0.000 1.004 234 E CA 0.959 57.357 56.400 -0.004 0.000 0.928 234 E CB 0.111 29.806 29.700 -0.009 0.000 0.937 234 E HN 1.039 nan 8.360 nan 0.000 0.446 235 G N 3.236 112.037 108.800 0.002 0.000 2.168 235 G HA2 -0.308 3.620 3.960 -0.052 0.000 0.263 235 G HA3 -0.308 3.620 3.960 -0.052 0.000 0.263 235 G C -0.109 174.795 174.900 0.007 0.000 0.977 235 G CA 0.646 45.748 45.100 0.003 0.000 0.659 235 G HN 0.583 nan 8.290 nan 0.000 0.533 236 E N 0.535 120.742 120.200 0.011 0.000 2.232 236 E HA 0.524 4.842 4.350 -0.052 0.000 0.264 236 E C -2.368 174.246 176.600 0.022 0.000 0.973 236 E CA -2.192 54.218 56.400 0.016 0.000 0.849 236 E CB 1.191 30.903 29.700 0.019 0.000 1.198 236 E HN 0.113 nan 8.360 nan 0.000 0.407 237 P HA -0.039 nan 4.420 nan 0.000 0.268 237 P C -0.797 176.531 177.300 0.046 0.000 1.204 237 P CA 0.146 63.266 63.100 0.032 0.000 0.768 237 P CB 0.405 32.124 31.700 0.031 0.000 0.842 238 E N 2.443 122.670 120.200 0.046 0.000 2.299 238 E HA 0.037 4.355 4.350 -0.052 0.000 0.272 238 E C -0.615 176.034 176.600 0.081 0.000 1.043 238 E CA -0.112 56.321 56.400 0.056 0.000 0.895 238 E CB 0.250 29.975 29.700 0.041 0.000 1.011 238 E HN 0.380 nan 8.360 nan 0.000 0.432 239 E N 5.097 125.366 120.200 0.114 0.000 2.279 239 E HA 0.253 4.572 4.350 -0.052 0.000 0.252 239 E C -0.575 176.122 176.600 0.161 0.000 0.894 239 E CA -0.471 56.038 56.400 0.182 0.000 0.785 239 E CB 1.256 31.118 29.700 0.271 0.000 1.237 239 E HN 0.427 nan 8.360 nan 0.000 0.418 240 L N 2.769 124.052 121.223 0.100 0.000 2.485 240 L HA 0.143 4.451 4.340 -0.052 0.000 0.275 240 L C 0.549 177.276 176.870 -0.237 0.000 1.207 240 L CA 0.132 54.969 54.840 -0.005 0.000 0.855 240 L CB 0.329 42.417 42.059 0.049 0.000 1.114 240 L HN 0.584 nan 8.230 nan 0.000 0.485 241 M N 5.685 125.007 119.600 -0.465 0.000 2.383 241 M HA 0.335 4.783 4.480 -0.052 0.000 0.337 241 M C -0.752 175.318 176.300 -0.383 0.000 1.422 241 M CA -0.329 54.284 55.300 -1.145 0.000 1.333 241 M CB -0.007 32.244 32.600 -0.582 0.000 1.488 241 M HN 0.458 nan 8.290 nan 0.000 0.454 242 V N 1.115 120.827 119.914 -0.337 0.000 3.114 242 V HA 0.567 4.655 4.120 -0.052 0.000 0.308 242 V C -0.450 175.612 176.094 -0.053 0.000 1.168 242 V CA -0.932 61.332 62.300 -0.060 0.000 1.015 242 V CB 1.974 33.890 31.823 0.155 0.000 1.050 242 V HN 0.762 nan 8.190 nan 0.000 0.433 243 D N 2.207 122.605 120.400 -0.003 0.000 2.689 243 D HA -0.154 4.455 4.640 -0.052 0.000 0.237 243 D C 0.215 176.296 176.300 -0.366 0.000 1.148 243 D CA 1.426 55.439 54.000 0.022 0.000 0.656 243 D CB -0.971 39.852 40.800 0.038 0.000 1.050 243 D HN 1.067 nan 8.370 nan 0.000 0.426 244 N N 0.432 118.836 118.700 -0.493 0.000 3.052 244 N HA 0.085 4.794 4.740 -0.052 0.000 0.302 244 N C -0.086 175.110 175.510 -0.522 0.000 1.332 244 N CA -0.585 51.779 53.050 -1.143 0.000 1.129 244 N CB -0.465 37.562 38.487 -0.768 0.000 1.436 244 N HN 0.455 nan 8.380 nan 0.000 0.536 245 W N -0.434 120.692 121.300 -0.289 0.000 2.736 245 W HA 0.544 5.172 4.660 -0.053 0.000 0.335 245 W C -0.641 175.982 176.519 0.173 0.000 1.059 245 W CA -1.073 56.304 57.345 0.053 0.000 1.226 245 W CB 0.861 30.354 29.460 0.053 0.000 1.416 245 W HN -0.107 nan 8.180 nan 0.000 0.505 246 R N 3.984 124.718 120.500 0.390 0.000 2.368 246 R HA 0.431 4.739 4.340 -0.052 0.000 0.302 246 R C -2.194 174.255 176.300 0.249 0.000 1.002 246 R CA -1.509 54.698 56.100 0.179 0.000 0.929 246 R CB 1.468 31.876 30.300 0.179 0.000 1.073 246 R HN 0.153 nan 8.270 nan 0.000 0.464 247 P HA 0.068 nan 4.420 nan 0.000 0.272 247 P C -0.956 176.383 177.300 0.064 0.000 1.240 247 P CA -0.330 62.909 63.100 0.231 0.000 0.791 247 P CB 0.561 32.346 31.700 0.142 0.000 0.978 248 A N 2.002 124.843 122.820 0.036 0.000 2.540 248 A HA 0.105 4.394 4.320 -0.052 0.000 0.239 248 A C 0.441 177.997 177.584 -0.046 0.000 1.061 248 A CA 0.255 52.266 52.037 -0.044 0.000 0.758 248 A CB -0.487 18.481 19.000 -0.053 0.000 0.991 248 A HN 0.431 nan 8.150 nan 0.000 0.502 249 Q N 0.985 120.749 119.800 -0.061 0.000 2.241 249 Q HA 0.472 4.781 4.340 -0.052 0.000 0.262 249 Q C -2.510 173.461 176.000 -0.049 0.000 1.014 249 Q CA -2.049 53.728 55.803 -0.044 0.000 0.885 249 Q CB 0.287 29.013 28.738 -0.021 0.000 1.311 249 Q HN 0.476 nan 8.270 nan 0.000 0.461 250 P HA 0.007 nan 4.420 nan 0.000 0.268 250 P C 0.479 177.759 177.300 -0.032 0.000 1.204 250 P CA -0.117 62.962 63.100 -0.035 0.000 0.768 250 P CB 0.532 32.219 31.700 -0.023 0.000 0.842 251 L N 3.790 124.985 121.223 -0.048 0.000 2.156 251 L HA -0.078 4.230 4.340 -0.052 0.000 0.208 251 L C 1.002 177.868 176.870 -0.007 0.000 1.095 251 L CA 1.612 56.422 54.840 -0.049 0.000 0.770 251 L CB -0.729 41.282 42.059 -0.080 0.000 0.914 251 L HN 0.429 nan 8.230 nan 0.000 0.439 252 K N -1.152 119.245 120.400 -0.006 0.000 1.909 252 K HA -0.379 3.910 4.320 -0.052 0.000 0.242 252 K C 0.458 177.067 176.600 0.016 0.000 1.617 252 K CA 1.614 57.907 56.287 0.009 0.000 0.522 252 K CB -1.276 31.236 32.500 0.021 0.000 0.770 252 K HN 0.286 nan 8.250 nan 0.000 0.792 253 N N 1.723 120.439 118.700 0.028 0.000 2.878 253 N HA 0.045 4.753 4.740 -0.052 0.000 0.282 253 N C -0.870 174.667 175.510 0.046 0.000 1.284 253 N CA 0.050 53.119 53.050 0.032 0.000 1.053 253 N CB 0.121 38.627 38.487 0.032 0.000 1.382 253 N HN 0.127 nan 8.380 nan 0.000 0.529 254 R N 0.134 120.662 120.500 0.046 0.000 2.807 254 R HA 0.298 4.607 4.340 -0.052 0.000 0.276 254 R C -0.921 175.413 176.300 0.056 0.000 0.979 254 R CA -0.798 55.347 56.100 0.074 0.000 0.928 254 R CB 1.947 32.321 30.300 0.123 0.000 1.191 254 R HN 0.196 nan 8.270 nan 0.000 0.471 255 Q N 2.674 122.522 119.800 0.081 0.000 2.333 255 Q HA 0.428 4.737 4.340 -0.052 0.000 0.267 255 Q C -1.156 174.907 176.000 0.105 0.000 1.012 255 Q CA -0.577 55.266 55.803 0.067 0.000 0.824 255 Q CB 1.419 30.193 28.738 0.060 0.000 1.290 255 Q HN 0.555 nan 8.270 nan 0.000 0.449 256 I N 3.871 124.485 120.570 0.074 0.000 2.342 256 I HA 0.291 4.430 4.170 -0.052 0.000 0.291 256 I C -0.189 176.019 176.117 0.151 0.000 1.010 256 I CA -0.451 60.926 61.300 0.129 0.000 1.308 256 I CB 1.160 39.169 38.000 0.014 0.000 1.400 256 I HN 0.521 nan 8.210 nan 0.000 0.488 257 K N 5.149 125.667 120.400 0.197 0.000 2.138 257 K HA 0.767 5.055 4.320 -0.052 0.000 0.263 257 K C -0.631 176.056 176.600 0.144 0.000 0.965 257 K CA -0.672 55.688 56.287 0.122 0.000 0.868 257 K CB 2.116 34.664 32.500 0.079 0.000 1.083 257 K HN 0.658 nan 8.250 nan 0.000 0.443 258 A N 0.734 123.548 122.820 -0.010 0.000 2.325 258 A HA 0.288 4.577 4.320 -0.052 0.000 0.333 258 A C 0.646 178.003 177.584 -0.379 0.000 1.155 258 A CA -0.620 51.254 52.037 -0.272 0.000 0.814 258 A CB 0.989 19.636 19.000 -0.588 0.000 1.206 258 A HN 0.773 nan 8.150 nan 0.000 0.482 259 S N 0.438 115.813 115.700 -0.541 0.000 2.593 259 S HA 0.357 4.795 4.470 -0.052 0.000 0.217 259 S C 0.106 174.696 174.600 -0.016 0.000 0.966 259 S CA 0.228 58.149 58.200 -0.465 0.000 0.914 259 S CB -0.810 61.759 63.200 -1.052 0.000 0.776 259 S HN 1.171 nan 8.310 nan 0.000 0.523 260 F N 0.166 120.097 119.950 -0.031 0.000 2.664 260 F HA 0.868 5.363 4.527 -0.053 0.000 0.317 260 F C -0.795 174.909 175.800 -0.160 0.000 1.108 260 F CA -1.450 56.505 58.000 -0.075 0.000 0.957 260 F CB 1.076 39.950 39.000 -0.209 0.000 1.365 260 F HN -0.014 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.226 120.400 -0.289 0.000 2.780 261 K HA 0.000 4.289 4.320 -0.052 0.000 0.191 261 K CA 0.000 56.063 56.287 -0.374 0.000 0.838 261 K CB 0.000 32.107 32.500 -0.656 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543