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 3fsg_1_D DATA FIRST_RESID 3 DATA SEQUENCE EYLTRSNISY FSIGSGTPII FLHGLSLDKQ STCLFFEPLS NVGQYQRIYL DATA SEQUENCE DLPGXGNSDP ISPSTSDNVL ETLIEAIEEI IGARRFILYG HSYGGYLAQA DATA SEQUENCE IAFHLKDQTL GVFLTCPVIT ADHSKRLTGK HINILEEDIN PVENKEYFAD DATA SEQUENCE FLSXNVIINN QAWHDYQNLI IPGLQKEDKT FIDQLQNNYS FTFEEKLKNI DATA SEQUENCE NYQFPFKIXV GRNDQVVGYQ EQLKLINHNE NGEIVLLNRT GHNLXIDQRE DATA SEQUENCE AVGFHFDLFL DELN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.242 176.600 -0.596 0.000 1.382 3 E CA 0.000 56.309 56.400 -0.152 0.000 0.976 3 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 4 Y N 1.816 121.862 120.300 -0.425 0.000 2.638 4 Y HA 0.756 5.305 4.550 -0.001 0.000 0.339 4 Y C -1.046 174.581 175.900 -0.454 0.000 1.084 4 Y CA -1.087 56.693 58.100 -0.535 0.000 1.068 4 Y CB 1.758 39.612 38.460 -1.008 0.000 1.294 4 Y HN 0.429 nan 8.280 nan 0.000 0.480 5 L N 1.617 122.832 121.223 -0.013 0.000 2.482 5 L HA 0.491 4.831 4.340 -0.001 0.000 0.269 5 L C -0.092 176.906 176.870 0.214 0.000 0.967 5 L CA -0.407 54.493 54.840 0.101 0.000 0.851 5 L CB 1.563 43.646 42.059 0.039 0.000 1.242 5 L HN 0.802 nan 8.230 nan 0.000 0.404 6 T N 0.789 115.520 114.554 0.295 0.000 2.701 6 T HA 0.248 4.597 4.350 -0.001 0.000 0.303 6 T C 1.258 176.024 174.700 0.109 0.000 1.030 6 T CA -0.125 62.097 62.100 0.204 0.000 1.010 6 T CB 0.591 69.536 68.868 0.129 0.000 1.007 6 T HN 0.698 nan 8.240 nan 0.000 0.532 7 R N 0.435 120.981 120.500 0.076 0.000 2.152 7 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 7 R C 2.600 178.923 176.300 0.038 0.000 1.117 7 R CA 1.438 57.568 56.100 0.050 0.000 0.981 7 R CB -0.476 29.846 30.300 0.037 0.000 0.870 7 R HN 0.837 nan 8.270 nan 0.000 0.451 8 S N 0.826 116.548 115.700 0.037 0.000 2.607 8 S HA 0.002 4.472 4.470 -0.001 0.000 0.224 8 S C 0.278 174.896 174.600 0.030 0.000 0.969 8 S CA -0.083 58.133 58.200 0.027 0.000 0.927 8 S CB -0.242 62.970 63.200 0.019 0.000 0.772 8 S HN 0.309 nan 8.310 nan 0.000 0.533 9 N N 1.179 119.907 118.700 0.046 0.000 2.738 9 N HA -0.111 4.628 4.740 -0.001 0.000 0.249 9 N C -1.016 174.523 175.510 0.048 0.000 1.047 9 N CA 0.563 53.639 53.050 0.043 0.000 0.707 9 N CB -1.256 37.240 38.487 0.015 0.000 0.937 9 N HN 0.422 nan 8.380 nan 0.000 0.545 10 I N 0.896 121.518 120.570 0.085 0.000 2.312 10 I HA 0.092 4.261 4.170 -0.001 0.000 0.291 10 I C 1.080 177.317 176.117 0.201 0.000 1.031 10 I CA -0.008 61.358 61.300 0.111 0.000 1.293 10 I CB 1.327 39.380 38.000 0.089 0.000 1.403 10 I HN 0.061 nan 8.210 nan 0.000 0.484 11 S N 7.975 123.756 115.700 0.136 0.000 2.565 11 S HA 0.541 5.011 4.470 -0.001 0.000 0.274 11 S C -0.808 173.896 174.600 0.173 0.000 1.309 11 S CA -0.121 58.130 58.200 0.085 0.000 1.043 11 S CB 0.314 63.497 63.200 -0.028 0.000 0.939 11 S HN 0.464 nan 8.310 nan 0.000 0.504 12 Y N 1.422 121.698 120.300 -0.040 0.000 2.592 12 Y HA 0.715 5.264 4.550 -0.001 0.000 0.334 12 Y C -1.876 174.060 175.900 0.059 0.000 1.136 12 Y CA -1.617 56.474 58.100 -0.015 0.000 1.042 12 Y CB 0.367 38.879 38.460 0.086 0.000 1.325 12 Y HN 0.399 nan 8.280 nan 0.000 0.457 13 F N 1.505 121.683 119.950 0.379 0.000 2.425 13 F HA 0.729 5.256 4.527 -0.001 0.000 0.331 13 F C 0.339 176.426 175.800 0.477 0.000 1.085 13 F CA -0.919 57.289 58.000 0.347 0.000 1.028 13 F CB 2.131 41.316 39.000 0.308 0.000 1.177 13 F HN 0.574 nan 8.300 nan 0.000 0.487 14 S N 3.434 119.512 115.700 0.631 0.000 2.614 14 S HA 0.748 5.218 4.470 -0.001 0.000 0.288 14 S C -1.348 173.451 174.600 0.331 0.000 1.137 14 S CA -0.523 57.922 58.200 0.407 0.000 0.992 14 S CB 0.731 64.069 63.200 0.230 0.000 1.026 14 S HN 0.640 nan 8.310 nan 0.000 0.486 15 I N 4.316 125.039 120.570 0.255 0.000 2.569 15 I HA 0.706 4.876 4.170 -0.001 0.000 0.290 15 I C 0.045 176.254 176.117 0.154 0.000 1.088 15 I CA 0.492 61.909 61.300 0.195 0.000 1.047 15 I CB 1.257 39.368 38.000 0.185 0.000 1.237 15 I HN 1.055 nan 8.210 nan 0.000 0.421 16 G N 4.404 113.276 108.800 0.120 0.000 2.728 16 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.294 16 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.294 16 G C -1.014 173.933 174.900 0.079 0.000 1.342 16 G CA -0.284 44.875 45.100 0.098 0.000 0.866 16 G HN 0.781 nan 8.290 nan 0.000 0.534 17 S N -0.473 115.262 115.700 0.058 0.000 2.570 17 S HA 1.031 5.500 4.470 -0.001 0.000 0.286 17 S C 0.607 175.213 174.600 0.010 0.000 1.099 17 S CA 0.866 59.084 58.200 0.031 0.000 0.913 17 S CB 1.589 64.798 63.200 0.015 0.000 1.085 17 S HN 2.681 nan 8.310 nan 0.000 0.480 18 G N 0.893 109.687 108.800 -0.010 0.000 2.293 18 G HA2 0.059 4.018 3.960 -0.001 0.000 0.282 18 G HA3 0.059 4.018 3.960 -0.001 0.000 0.282 18 G C -0.875 174.008 174.900 -0.027 0.000 1.299 18 G CA -0.777 44.282 45.100 -0.068 0.000 1.018 18 G HN 0.733 nan 8.290 nan 0.000 0.478 19 T N 3.590 118.102 114.554 -0.069 0.000 2.871 19 T HA 0.441 4.791 4.350 -0.001 0.000 0.296 19 T C -2.211 172.593 174.700 0.173 0.000 0.998 19 T CA 0.270 62.397 62.100 0.044 0.000 1.162 19 T CB 0.918 69.817 68.868 0.051 0.000 0.947 19 T HN 0.441 nan 8.240 nan 0.000 0.536 20 P HA 0.263 nan 4.420 nan 0.000 0.267 20 P C -0.589 176.797 177.300 0.143 0.000 1.205 20 P CA -0.103 63.077 63.100 0.133 0.000 0.765 20 P CB 0.254 32.019 31.700 0.110 0.000 0.828 21 I N 4.020 124.637 120.570 0.079 0.000 2.389 21 I HA 0.382 4.551 4.170 -0.001 0.000 0.288 21 I C 0.152 176.184 176.117 -0.143 0.000 0.999 21 I CA -0.627 60.626 61.300 -0.080 0.000 1.129 21 I CB 1.351 39.212 38.000 -0.232 0.000 1.288 21 I HN 0.116 nan 8.210 nan 0.000 0.444 22 I N 6.186 126.650 120.570 -0.176 0.000 2.321 22 I HA 0.321 4.491 4.170 -0.001 0.000 0.291 22 I C -0.857 175.162 176.117 -0.162 0.000 0.998 22 I CA -0.275 60.946 61.300 -0.133 0.000 1.227 22 I CB 0.778 38.657 38.000 -0.202 0.000 1.368 22 I HN 0.356 nan 8.210 nan 0.000 0.466 23 F N 6.953 126.897 119.950 -0.010 0.000 2.388 23 F HA 0.475 5.001 4.527 -0.001 0.000 0.358 23 F C -0.169 175.779 175.800 0.247 0.000 1.122 23 F CA -0.608 57.505 58.000 0.188 0.000 1.056 23 F CB 0.978 40.077 39.000 0.165 0.000 1.155 23 F HN 0.148 nan 8.300 nan 0.000 0.461 24 L N 4.521 125.972 121.223 0.380 0.000 2.287 24 L HA 0.421 4.761 4.340 -0.001 0.000 0.287 24 L C -0.017 177.019 176.870 0.276 0.000 1.022 24 L CA -1.066 53.891 54.840 0.195 0.000 0.814 24 L CB 0.873 42.943 42.059 0.017 0.000 1.217 24 L HN 0.646 nan 8.230 nan 0.000 0.420 25 H N 1.139 120.416 119.070 0.345 0.000 2.534 25 H HA 0.605 5.160 4.556 -0.001 0.000 0.364 25 H C 0.431 175.949 175.328 0.318 0.000 1.328 25 H CA -0.456 55.802 56.048 0.350 0.000 1.415 25 H CB 0.477 30.409 29.762 0.283 0.000 1.573 25 H HN 0.563 nan 8.280 nan 0.000 0.601 26 G N -0.129 109.021 108.800 0.584 0.000 2.572 26 G HA2 0.294 4.253 3.960 -0.001 0.000 0.261 26 G HA3 0.294 4.253 3.960 -0.001 0.000 0.261 26 G C -0.562 174.652 174.900 0.523 0.000 1.197 26 G CA -0.795 44.585 45.100 0.466 0.000 0.870 26 G HN 0.749 nan 8.290 nan 0.000 0.548 27 L N 0.479 121.958 121.223 0.428 0.000 2.593 27 L HA 0.079 4.418 4.340 -0.001 0.000 0.287 27 L C 1.407 178.434 176.870 0.262 0.000 1.243 27 L CA 1.927 56.955 54.840 0.313 0.000 0.890 27 L CB 0.428 42.579 42.059 0.153 0.000 1.134 27 L HN 0.862 nan 8.230 nan 0.000 0.502 28 S N 1.352 117.191 115.700 0.232 0.000 2.981 28 S HA -0.229 4.241 4.470 -0.001 0.000 0.274 28 S C 0.310 174.978 174.600 0.113 0.000 1.297 28 S CA 1.445 59.739 58.200 0.158 0.000 1.266 28 S CB -1.847 61.421 63.200 0.114 0.000 1.542 28 S HN 0.551 nan 8.310 nan 0.000 0.674 29 L N 1.376 122.687 121.223 0.146 0.000 2.635 29 L HA 0.674 5.014 4.340 -0.001 0.000 0.250 29 L C 0.549 177.168 176.870 -0.419 0.000 1.117 29 L CA -0.646 54.173 54.840 -0.035 0.000 0.834 29 L CB 0.417 42.526 42.059 0.085 0.000 1.544 29 L HN 0.350 nan 8.230 nan 0.000 0.511 30 D N -1.683 118.366 120.400 -0.586 0.000 2.798 30 D HA 0.100 4.740 4.640 -0.001 0.000 0.308 30 D C -0.107 175.933 176.300 -0.432 0.000 1.187 30 D CA -0.699 52.808 54.000 -0.822 0.000 1.033 30 D CB 0.893 41.505 40.800 -0.313 0.000 1.445 30 D HN 0.486 nan 8.370 nan 0.000 0.550 31 K N -0.676 119.655 120.400 -0.115 0.000 2.442 31 K HA -0.114 4.206 4.320 -0.001 0.000 0.198 31 K C 1.127 177.780 176.600 0.089 0.000 1.044 31 K CA 0.930 57.294 56.287 0.127 0.000 0.948 31 K CB -0.106 32.469 32.500 0.124 0.000 0.762 31 K HN 0.176 nan 8.250 nan 0.000 0.472 32 Q N 1.346 121.156 119.800 0.017 0.000 2.172 32 Q HA -0.097 4.242 4.340 -0.001 0.000 0.200 32 Q C 2.373 178.342 176.000 -0.051 0.000 0.964 32 Q CA 1.838 57.641 55.803 -0.001 0.000 0.855 32 Q CB -0.155 28.561 28.738 -0.037 0.000 0.918 32 Q HN 0.606 nan 8.270 nan 0.000 0.444 33 S N 0.394 116.069 115.700 -0.042 0.000 2.382 33 S HA -0.143 4.326 4.470 -0.001 0.000 0.228 33 S C 2.075 176.674 174.600 -0.001 0.000 1.027 33 S CA 1.785 59.961 58.200 -0.040 0.000 0.991 33 S CB -0.476 62.712 63.200 -0.019 0.000 0.823 33 S HN 0.514 nan 8.310 nan 0.000 0.469 34 T N -1.242 113.364 114.554 0.086 0.000 2.925 34 T HA 0.017 4.367 4.350 -0.001 0.000 0.245 34 T C 2.120 176.755 174.700 -0.109 0.000 1.025 34 T CA 0.722 62.928 62.100 0.176 0.000 1.149 34 T CB -1.240 67.910 68.868 0.469 0.000 0.866 34 T HN 0.495 nan 8.240 nan 0.000 0.437 35 C N 1.484 120.482 119.300 -0.503 0.000 2.398 35 C HA 0.040 4.500 4.460 -0.001 0.000 0.276 35 C C 2.698 177.386 174.990 -0.503 0.000 1.222 35 C CA 0.734 59.122 59.018 -1.051 0.000 1.746 35 C CB -1.747 25.523 27.740 -0.782 0.000 2.039 35 C HN 0.633 nan 8.230 nan 0.000 0.470 36 L N -0.708 120.349 121.223 -0.277 0.000 2.275 36 L HA -0.046 4.293 4.340 -0.001 0.000 0.215 36 L C 2.309 179.077 176.870 -0.169 0.000 1.119 36 L CA 1.333 56.055 54.840 -0.197 0.000 0.790 36 L CB -0.633 41.345 42.059 -0.134 0.000 0.919 36 L HN 0.442 nan 8.230 nan 0.000 0.443 37 F N -0.435 119.314 119.950 -0.335 0.000 2.220 37 F HA -0.058 4.469 4.527 -0.001 0.000 0.290 37 F C 1.989 177.492 175.800 -0.494 0.000 1.080 37 F CA 1.150 58.884 58.000 -0.443 0.000 1.318 37 F CB -0.068 38.558 39.000 -0.623 0.000 1.063 37 F HN -0.148 nan 8.300 nan 0.000 0.498 38 F N 0.646 120.483 119.950 -0.189 0.000 2.335 38 F HA -0.009 4.518 4.527 -0.001 0.000 0.296 38 F C 2.359 178.035 175.800 -0.207 0.000 1.091 38 F CA 0.732 58.587 58.000 -0.242 0.000 1.399 38 F CB -0.617 38.231 39.000 -0.255 0.000 1.067 38 F HN -0.108 nan 8.300 nan 0.000 0.520 39 E N 0.421 120.587 120.200 -0.056 0.000 2.077 39 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 39 E C -0.414 176.141 176.600 -0.074 0.000 0.989 39 E CA 1.393 57.766 56.400 -0.044 0.000 0.800 39 E CB -1.750 27.879 29.700 -0.118 0.000 0.746 39 E HN 0.322 nan 8.360 nan 0.000 0.452 40 P HA -0.017 nan 4.420 nan 0.000 0.226 40 P C 0.622 177.835 177.300 -0.145 0.000 1.161 40 P CA 0.484 63.499 63.100 -0.141 0.000 0.804 40 P CB 0.028 31.624 31.700 -0.173 0.000 0.829 41 L N 0.599 121.689 121.223 -0.222 0.000 2.437 41 L HA 0.106 4.446 4.340 -0.001 0.000 0.243 41 L C -0.039 176.815 176.870 -0.026 0.000 1.346 41 L CA 0.139 54.866 54.840 -0.188 0.000 1.233 41 L CB -0.810 41.007 42.059 -0.405 0.000 1.436 41 L HN -0.176 nan 8.230 nan 0.000 0.416 42 S N 0.847 116.548 115.700 0.000 0.000 2.464 42 S HA 0.220 4.689 4.470 -0.001 0.000 0.313 42 S C 0.382 175.028 174.600 0.077 0.000 1.078 42 S CA -0.539 57.693 58.200 0.053 0.000 1.096 42 S CB 0.263 63.480 63.200 0.028 0.000 1.032 42 S HN 0.471 nan 8.310 nan 0.000 0.498 43 N N 2.321 121.093 118.700 0.120 0.000 2.642 43 N HA 0.202 4.942 4.740 -0.001 0.000 0.308 43 N C 0.211 175.819 175.510 0.163 0.000 1.914 43 N CA -0.265 52.855 53.050 0.117 0.000 0.893 43 N CB 0.471 39.008 38.487 0.083 0.000 1.322 43 N HN 0.386 nan 8.380 nan 0.000 0.490 44 V N -3.224 116.806 119.914 0.194 0.000 3.432 44 V HA 0.517 4.637 4.120 -0.001 0.000 0.298 44 V C 1.794 178.078 176.094 0.317 0.000 1.464 44 V CA 0.469 62.924 62.300 0.259 0.000 1.046 44 V CB 0.273 32.239 31.823 0.238 0.000 0.887 44 V HN 0.191 nan 8.190 nan 0.000 0.441 45 G N 0.321 109.248 108.800 0.211 0.000 2.479 45 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.220 45 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.220 45 G C 1.327 176.296 174.900 0.115 0.000 1.115 45 G CA 0.838 46.024 45.100 0.144 0.000 0.757 45 G HN 0.512 nan 8.290 nan 0.000 0.560 46 Q N -0.555 119.314 119.800 0.115 0.000 2.320 46 Q HA 0.180 4.520 4.340 -0.001 0.000 0.201 46 Q C -0.516 175.325 176.000 -0.264 0.000 0.910 46 Q CA 0.100 55.847 55.803 -0.094 0.000 0.946 46 Q CB 0.294 28.907 28.738 -0.208 0.000 1.062 46 Q HN 0.584 nan 8.270 nan 0.000 0.503 47 Y N -0.112 120.210 120.300 0.037 0.000 2.621 47 Y HA 0.341 4.891 4.550 -0.001 0.000 0.334 47 Y C 0.351 176.284 175.900 0.054 0.000 1.074 47 Y CA -1.100 57.025 58.100 0.041 0.000 1.149 47 Y CB 1.085 39.578 38.460 0.056 0.000 1.302 47 Y HN -0.177 nan 8.280 nan 0.000 0.501 48 Q N 1.811 121.743 119.800 0.221 0.000 2.360 48 Q HA 0.404 4.744 4.340 -0.001 0.000 0.254 48 Q C -1.225 174.870 176.000 0.157 0.000 0.975 48 Q CA -0.853 55.041 55.803 0.153 0.000 0.912 48 Q CB 0.521 29.316 28.738 0.096 0.000 1.212 48 Q HN 0.551 nan 8.270 nan 0.000 0.452 49 R N 3.945 124.530 120.500 0.141 0.000 2.196 49 R HA 0.404 4.744 4.340 -0.001 0.000 0.340 49 R C -0.708 175.543 176.300 -0.082 0.000 1.043 49 R CA 0.078 56.199 56.100 0.035 0.000 0.883 49 R CB 0.672 30.972 30.300 0.001 0.000 1.078 49 R HN 0.571 nan 8.270 nan 0.000 0.462 50 I N 4.484 125.008 120.570 -0.077 0.000 2.359 50 I HA 0.228 4.397 4.170 -0.001 0.000 0.284 50 I C -0.718 175.409 176.117 0.017 0.000 1.018 50 I CA -0.799 60.517 61.300 0.026 0.000 1.173 50 I CB 0.753 38.750 38.000 -0.005 0.000 1.326 50 I HN 0.491 nan 8.210 nan 0.000 0.462 51 Y N 6.675 127.188 120.300 0.354 0.000 2.518 51 Y HA 0.446 4.996 4.550 -0.001 0.000 0.344 51 Y C 0.155 176.222 175.900 0.278 0.000 0.982 51 Y CA -0.596 57.696 58.100 0.319 0.000 1.234 51 Y CB 0.506 39.136 38.460 0.282 0.000 1.114 51 Y HN 0.354 nan 8.280 nan 0.000 0.515 52 L N 3.351 124.783 121.223 0.347 0.000 2.375 52 L HA 0.333 4.672 4.340 -0.001 0.000 0.271 52 L C -0.155 176.900 176.870 0.308 0.000 1.107 52 L CA -0.676 54.318 54.840 0.257 0.000 0.806 52 L CB 0.714 42.844 42.059 0.119 0.000 1.146 52 L HN 0.455 nan 8.230 nan 0.000 0.447 53 D N 2.904 123.456 120.400 0.252 0.000 2.313 53 D HA 0.332 4.972 4.640 -0.001 0.000 0.239 53 D C 0.130 176.597 176.300 0.277 0.000 1.142 53 D CA -0.219 53.980 54.000 0.333 0.000 0.847 53 D CB 1.277 42.167 40.800 0.150 0.000 1.082 53 D HN 0.254 nan 8.370 nan 0.000 0.480 54 L N 3.453 124.871 121.223 0.325 0.000 2.492 54 L HA 0.093 4.433 4.340 -0.001 0.000 0.280 54 L C -1.794 175.186 176.870 0.182 0.000 1.240 54 L CA -1.312 53.631 54.840 0.171 0.000 0.831 54 L CB -0.248 41.887 42.059 0.127 0.000 1.100 54 L HN 0.095 nan 8.230 nan 0.000 0.505 55 P HA 0.046 nan 4.420 nan 0.000 0.265 55 P C 0.215 177.417 177.300 -0.163 0.000 1.187 55 P CA 0.826 63.905 63.100 -0.034 0.000 0.766 55 P CB 0.455 32.151 31.700 -0.006 0.000 0.820 59 N N 0.892 119.575 118.700 -0.027 0.000 2.251 59 N HA 0.339 5.079 4.740 -0.001 0.000 0.217 59 N C -0.048 175.452 175.510 -0.018 0.000 1.124 59 N CA 0.060 53.091 53.050 -0.032 0.000 0.843 59 N CB 1.029 39.480 38.487 -0.059 0.000 1.024 59 N HN 0.227 nan 8.380 nan 0.000 0.501 60 S N 0.677 116.376 115.700 -0.001 0.000 2.554 60 S HA 0.216 4.686 4.470 -0.001 0.000 0.278 60 S C -0.162 174.408 174.600 -0.050 0.000 1.242 60 S CA -0.658 57.540 58.200 -0.003 0.000 1.051 60 S CB 1.341 64.558 63.200 0.029 0.000 0.986 60 S HN 0.113 nan 8.310 nan 0.000 0.502 61 D N 3.937 124.303 120.400 -0.057 0.000 2.423 61 D HA 0.191 4.831 4.640 -0.001 0.000 0.238 61 D C -1.715 174.459 176.300 -0.210 0.000 1.142 61 D CA -0.889 53.053 54.000 -0.097 0.000 0.884 61 D CB 0.257 41.020 40.800 -0.061 0.000 1.199 61 D HN 0.220 nan 8.370 nan 0.000 0.438 62 P HA 0.245 nan 4.420 nan 0.000 0.277 62 P C -0.249 176.853 177.300 -0.329 0.000 1.276 62 P CA -0.312 62.421 63.100 -0.612 0.000 0.788 62 P CB 0.690 32.086 31.700 -0.507 0.000 1.114 63 I N -3.845 116.568 120.570 -0.261 0.000 3.074 63 I HA 0.665 4.834 4.170 -0.001 0.000 0.310 63 I C -1.012 175.210 176.117 0.175 0.000 1.153 63 I CA -1.140 60.168 61.300 0.013 0.000 0.993 63 I CB 2.427 40.467 38.000 0.068 0.000 1.237 63 I HN 0.298 nan 8.210 nan 0.000 0.443 64 S N 1.718 117.497 115.700 0.131 0.000 2.547 64 S HA 0.731 5.200 4.470 -0.001 0.000 0.281 64 S C -2.823 171.839 174.600 0.103 0.000 1.118 64 S CA -1.120 57.163 58.200 0.138 0.000 0.947 64 S CB 1.108 64.367 63.200 0.100 0.000 1.053 64 S HN 0.619 nan 8.310 nan 0.000 0.482 65 P HA 0.257 nan 4.420 nan 0.000 0.269 65 P C -0.375 177.022 177.300 0.162 0.000 1.215 65 P CA -0.469 62.695 63.100 0.106 0.000 0.780 65 P CB 0.304 32.049 31.700 0.074 0.000 0.898 66 S N -0.272 115.516 115.700 0.146 0.000 3.363 66 S HA 0.437 4.907 4.470 -0.001 0.000 0.267 66 S C 0.171 174.783 174.600 0.019 0.000 1.288 66 S CA -0.616 57.665 58.200 0.134 0.000 0.948 66 S CB -0.916 62.266 63.200 -0.030 0.000 1.397 66 S HN 0.616 nan 8.310 nan 0.000 0.493 67 T N -1.564 113.054 114.554 0.106 0.000 2.903 67 T HA 0.502 4.852 4.350 -0.001 0.000 0.299 67 T C 0.891 175.696 174.700 0.176 0.000 1.093 67 T CA -0.729 61.432 62.100 0.101 0.000 1.002 67 T CB 1.475 70.395 68.868 0.088 0.000 1.127 67 T HN 0.082 nan 8.240 nan 0.000 0.488 68 S N 0.862 116.672 115.700 0.183 0.000 2.382 68 S HA -0.104 4.366 4.470 -0.001 0.000 0.228 68 S C 1.544 176.370 174.600 0.377 0.000 1.027 68 S CA 1.264 59.621 58.200 0.261 0.000 0.991 68 S CB -0.505 62.706 63.200 0.018 0.000 0.823 68 S HN 0.802 nan 8.310 nan 0.000 0.469 69 D N 1.352 121.937 120.400 0.309 0.000 2.123 69 D HA -0.117 4.523 4.640 -0.001 0.000 0.196 69 D C 1.747 178.134 176.300 0.145 0.000 0.992 69 D CA 0.909 55.045 54.000 0.227 0.000 0.833 69 D CB -0.529 40.345 40.800 0.123 0.000 0.954 69 D HN 0.449 nan 8.370 nan 0.000 0.455 70 N N 0.040 118.828 118.700 0.147 0.000 2.270 70 N HA -0.097 4.642 4.740 -0.001 0.000 0.181 70 N C 1.812 177.413 175.510 0.151 0.000 1.016 70 N CA 0.296 53.421 53.050 0.125 0.000 0.870 70 N CB 0.364 38.931 38.487 0.134 0.000 0.979 70 N HN -0.073 nan 8.380 nan 0.000 0.431 71 V N 1.617 121.663 119.914 0.220 0.000 2.343 71 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 71 V C 2.375 178.556 176.094 0.145 0.000 1.051 71 V CA 1.161 63.600 62.300 0.232 0.000 1.036 71 V CB -0.555 31.474 31.823 0.343 0.000 0.654 71 V HN 0.343 nan 8.190 nan 0.000 0.451 72 L N 0.440 121.752 121.223 0.148 0.000 1.994 72 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 72 L C 2.413 179.272 176.870 -0.018 0.000 1.071 72 L CA 2.011 56.875 54.840 0.040 0.000 0.745 72 L CB -0.865 41.170 42.059 -0.040 0.000 0.892 72 L HN 0.383 nan 8.230 nan 0.000 0.431 73 E N -1.029 119.163 120.200 -0.014 0.000 2.070 73 E HA -0.242 4.107 4.350 -0.001 0.000 0.197 73 E C 1.932 178.523 176.600 -0.015 0.000 1.004 73 E CA 2.030 58.410 56.400 -0.032 0.000 0.805 73 E CB -0.359 29.332 29.700 -0.015 0.000 0.744 73 E HN 0.583 nan 8.360 nan 0.000 0.451 74 T N 1.656 116.220 114.554 0.016 0.000 2.684 74 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 74 T C 1.996 176.691 174.700 -0.009 0.000 1.036 74 T CA 0.930 63.039 62.100 0.015 0.000 1.148 74 T CB -0.220 68.674 68.868 0.043 0.000 0.863 74 T HN 0.083 nan 8.240 nan 0.000 0.436 75 L N -0.018 121.199 121.223 -0.011 0.000 2.056 75 L HA 0.009 4.349 4.340 -0.001 0.000 0.207 75 L C 2.486 179.307 176.870 -0.082 0.000 1.078 75 L CA 1.101 55.913 54.840 -0.046 0.000 0.749 75 L CB -0.481 41.554 42.059 -0.040 0.000 0.901 75 L HN 0.246 nan 8.230 nan 0.000 0.433 76 I N -0.171 120.357 120.570 -0.069 0.000 2.208 76 I HA -0.302 3.868 4.170 -0.001 0.000 0.245 76 I C 2.414 178.487 176.117 -0.073 0.000 1.097 76 I CA 1.393 62.647 61.300 -0.076 0.000 1.363 76 I CB -0.209 37.754 38.000 -0.062 0.000 1.051 76 I HN 0.295 nan 8.210 nan 0.000 0.413 77 E N 0.828 120.995 120.200 -0.056 0.000 2.051 77 E HA -0.220 4.130 4.350 -0.001 0.000 0.192 77 E C 2.358 178.920 176.600 -0.064 0.000 0.991 77 E CA 1.302 57.675 56.400 -0.046 0.000 0.799 77 E CB -0.271 29.412 29.700 -0.027 0.000 0.748 77 E HN 0.522 nan 8.360 nan 0.000 0.449 78 A N 1.164 123.938 122.820 -0.076 0.000 1.940 78 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 78 A C 2.180 179.657 177.584 -0.178 0.000 1.176 78 A CA 1.200 53.170 52.037 -0.112 0.000 0.631 78 A CB -0.600 18.336 19.000 -0.108 0.000 0.814 78 A HN 0.151 nan 8.150 nan 0.000 0.446 79 I N -0.938 119.517 120.570 -0.192 0.000 2.202 79 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 79 I C 2.488 178.497 176.117 -0.179 0.000 1.091 79 I CA 1.573 62.719 61.300 -0.256 0.000 1.368 79 I CB -0.455 37.331 38.000 -0.355 0.000 1.058 79 I HN 0.359 nan 8.210 nan 0.000 0.410 80 E N 0.620 120.750 120.200 -0.117 0.000 2.097 80 E HA -0.307 4.042 4.350 -0.001 0.000 0.196 80 E C 2.056 178.619 176.600 -0.063 0.000 1.000 80 E CA 1.613 57.974 56.400 -0.065 0.000 0.804 80 E CB -0.096 29.581 29.700 -0.038 0.000 0.740 80 E HN 0.421 nan 8.360 nan 0.000 0.454 81 E N 0.341 120.498 120.200 -0.072 0.000 2.077 81 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 81 E C 1.967 178.524 176.600 -0.072 0.000 0.989 81 E CA 1.101 57.469 56.400 -0.054 0.000 0.800 81 E CB 0.016 29.693 29.700 -0.039 0.000 0.746 81 E HN 0.266 nan 8.360 nan 0.000 0.452 82 I N 0.737 121.222 120.570 -0.142 0.000 2.333 82 I HA -0.147 4.023 4.170 -0.001 0.000 0.246 82 I C 2.333 178.381 176.117 -0.116 0.000 1.106 82 I CA 0.979 62.172 61.300 -0.178 0.000 1.411 82 I CB -0.030 37.735 38.000 -0.393 0.000 1.082 82 I HN 0.280 nan 8.210 nan 0.000 0.420 83 I N -2.919 117.587 120.570 -0.107 0.000 4.240 83 I HA 0.515 4.684 4.170 -0.001 0.000 0.331 83 I C 1.187 177.294 176.117 -0.017 0.000 1.381 83 I CA 0.076 61.345 61.300 -0.053 0.000 1.136 83 I CB 0.286 38.260 38.000 -0.043 0.000 1.137 83 I HN 0.215 nan 8.210 nan 0.000 0.411 84 G N 2.713 111.498 108.800 -0.026 0.000 2.591 84 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.298 84 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.298 84 G C 0.815 175.727 174.900 0.021 0.000 1.195 84 G CA 0.871 45.968 45.100 -0.005 0.000 0.989 84 G HN 0.914 nan 8.290 nan 0.000 0.551 85 A N 0.280 123.117 122.820 0.029 0.000 2.345 85 A HA 0.555 4.875 4.320 -0.001 0.000 0.225 85 A C 1.279 178.897 177.584 0.056 0.000 1.243 85 A CA 0.781 52.846 52.037 0.045 0.000 0.875 85 A CB -0.022 18.993 19.000 0.024 0.000 0.929 85 A HN 0.592 nan 8.150 nan 0.000 0.502 86 R N 0.619 121.157 120.500 0.062 0.000 2.679 86 R HA 0.206 4.545 4.340 -0.001 0.000 0.268 86 R C -0.114 176.246 176.300 0.100 0.000 1.044 86 R CA 0.136 56.271 56.100 0.059 0.000 1.105 86 R CB 0.386 30.719 30.300 0.054 0.000 0.989 86 R HN 0.396 nan 8.270 nan 0.000 0.447 87 R N 2.553 123.059 120.500 0.010 0.000 2.438 87 R HA 0.175 4.515 4.340 -0.001 0.000 0.287 87 R C -0.578 175.686 176.300 -0.060 0.000 1.077 87 R CA 0.073 56.107 56.100 -0.111 0.000 1.034 87 R CB 0.429 30.636 30.300 -0.156 0.000 0.993 87 R HN 0.414 nan 8.270 nan 0.000 0.459 88 F N 0.086 119.986 119.950 -0.083 0.000 2.603 88 F HA 0.637 5.164 4.527 -0.001 0.000 0.317 88 F C -0.659 175.078 175.800 -0.105 0.000 1.066 88 F CA -1.594 56.360 58.000 -0.076 0.000 0.941 88 F CB 0.815 39.770 39.000 -0.075 0.000 1.291 88 F HN 0.162 nan 8.300 nan 0.000 0.472 89 I N 2.576 123.216 120.570 0.116 0.000 2.392 89 I HA 0.403 4.573 4.170 -0.001 0.000 0.295 89 I C -0.738 175.466 176.117 0.145 0.000 0.985 89 I CA -0.663 60.672 61.300 0.059 0.000 1.221 89 I CB 1.698 39.703 38.000 0.008 0.000 1.366 89 I HN 0.489 nan 8.210 nan 0.000 0.467 90 L N 6.202 127.508 121.223 0.139 0.000 2.322 90 L HA 0.442 4.782 4.340 -0.001 0.000 0.281 90 L C -1.087 175.813 176.870 0.050 0.000 1.014 90 L CA -0.712 54.182 54.840 0.090 0.000 0.815 90 L CB 1.517 43.653 42.059 0.130 0.000 1.247 90 L HN 0.494 nan 8.230 nan 0.000 0.421 91 Y N 2.437 122.625 120.300 -0.187 0.000 2.429 91 Y HA 0.787 5.337 4.550 -0.001 0.000 0.342 91 Y C -0.138 175.761 175.900 -0.002 0.000 1.004 91 Y CA -0.646 57.380 58.100 -0.124 0.000 1.075 91 Y CB 2.206 40.413 38.460 -0.423 0.000 1.214 91 Y HN 0.484 nan 8.280 nan 0.000 0.455 92 G N 3.175 111.434 108.800 -0.902 0.000 2.746 92 G HA2 0.387 4.347 3.960 -0.001 0.000 0.297 92 G HA3 0.387 4.347 3.960 -0.001 0.000 0.297 92 G C -2.567 171.938 174.900 -0.657 0.000 1.426 92 G CA -0.782 43.962 45.100 -0.592 0.000 0.989 92 G HN 0.838 nan 8.290 nan 0.000 0.520 93 H N 1.282 120.162 119.070 -0.317 0.000 2.466 93 H HA 0.697 5.253 4.556 -0.001 0.000 0.338 93 H C 0.939 176.282 175.328 0.024 0.000 1.091 93 H CA 1.006 56.993 56.048 -0.102 0.000 1.207 93 H CB 1.674 31.497 29.762 0.102 0.000 1.466 93 H HN 0.878 nan 8.280 nan 0.000 0.493 94 S N 3.011 118.400 115.700 -0.519 0.000 4.112 94 S HA -0.413 4.057 4.470 -0.001 0.000 0.602 94 S C 1.400 176.020 174.600 0.033 0.000 1.939 94 S CA 1.740 59.806 58.200 -0.223 0.000 4.230 94 S CB -1.655 61.423 63.200 -0.204 0.000 0.245 94 S HN 0.852 nan 8.310 nan 0.000 0.530 95 Y N 2.700 123.008 120.300 0.014 0.000 2.207 95 Y HA -0.015 4.534 4.550 -0.001 0.000 0.287 95 Y C 2.373 178.322 175.900 0.081 0.000 1.156 95 Y CA 2.591 60.717 58.100 0.044 0.000 1.182 95 Y CB -1.187 37.342 38.460 0.114 0.000 0.979 95 Y HN 0.527 nan 8.280 nan 0.000 0.521 96 G N -0.625 108.186 108.800 0.019 0.000 2.469 96 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.220 96 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.220 96 G C 1.900 176.746 174.900 -0.090 0.000 1.136 96 G CA 0.902 45.958 45.100 -0.073 0.000 0.759 96 G HN 0.617 nan 8.290 nan 0.000 0.562 97 G N -0.713 108.044 108.800 -0.072 0.000 2.448 97 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.218 97 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.218 97 G C 1.583 176.514 174.900 0.052 0.000 1.135 97 G CA 0.943 46.004 45.100 -0.065 0.000 0.784 97 G HN 0.440 nan 8.290 nan 0.000 0.543 98 Y N 1.127 121.369 120.300 -0.096 0.000 2.220 98 Y HA 0.088 4.637 4.550 -0.001 0.000 0.291 98 Y C 2.491 178.446 175.900 0.091 0.000 1.129 98 Y CA 0.934 59.016 58.100 -0.031 0.000 1.161 98 Y CB -0.228 38.130 38.460 -0.169 0.000 0.997 98 Y HN 0.095 nan 8.280 nan 0.000 0.522 99 L N -0.146 121.052 121.223 -0.041 0.000 1.989 99 L HA -0.259 4.080 4.340 -0.001 0.000 0.211 99 L C 2.815 179.673 176.870 -0.020 0.000 1.071 99 L CA 1.440 56.254 54.840 -0.044 0.000 0.749 99 L CB -1.156 40.801 42.059 -0.170 0.000 0.890 99 L HN 0.306 nan 8.230 nan 0.000 0.431 100 A N -0.583 122.226 122.820 -0.018 0.000 1.940 100 A HA -0.284 4.035 4.320 -0.001 0.000 0.219 100 A C 2.223 179.851 177.584 0.073 0.000 1.176 100 A CA 1.844 53.889 52.037 0.013 0.000 0.631 100 A CB -0.550 18.433 19.000 -0.029 0.000 0.814 100 A HN 0.510 nan 8.150 nan 0.000 0.446 101 Q N -0.892 118.967 119.800 0.098 0.000 2.084 101 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 101 Q C 2.390 178.498 176.000 0.179 0.000 0.978 101 Q CA 1.558 57.471 55.803 0.184 0.000 0.844 101 Q CB -0.352 28.537 28.738 0.251 0.000 0.898 101 Q HN 0.704 nan 8.270 nan 0.000 0.426 102 A N 0.307 123.131 122.820 0.007 0.000 1.970 102 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 102 A C 1.962 179.615 177.584 0.115 0.000 1.170 102 A CA 0.702 52.680 52.037 -0.098 0.000 0.645 102 A CB -0.381 18.207 19.000 -0.687 0.000 0.816 102 A HN 0.282 nan 8.150 nan 0.000 0.447 103 I N -0.195 120.432 120.570 0.095 0.000 2.252 103 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 103 I C 2.950 179.215 176.117 0.247 0.000 1.102 103 I CA 1.031 62.424 61.300 0.156 0.000 1.385 103 I CB -0.250 37.804 38.000 0.090 0.000 1.064 103 I HN 0.347 nan 8.210 nan 0.000 0.414 104 A N 0.496 123.472 122.820 0.260 0.000 1.933 104 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 104 A C 2.235 180.039 177.584 0.365 0.000 1.175 104 A CA 1.493 53.726 52.037 0.327 0.000 0.628 104 A CB -0.994 18.203 19.000 0.328 0.000 0.814 104 A HN 0.483 nan 8.150 nan 0.000 0.444 105 F N -0.130 119.929 119.950 0.182 0.000 2.171 105 F HA -0.186 4.340 4.527 -0.001 0.000 0.300 105 F C 2.389 178.080 175.800 -0.182 0.000 1.090 105 F CA 2.129 60.109 58.000 -0.034 0.000 1.293 105 F CB -0.135 38.729 39.000 -0.226 0.000 1.013 105 F HN 0.360 nan 8.300 nan 0.000 0.486 106 H N -0.304 118.842 119.070 0.126 0.000 2.465 106 H HA 0.254 4.809 4.556 -0.001 0.000 0.289 106 H C 0.797 176.125 175.328 -0.000 0.000 1.022 106 H CA 0.948 57.010 56.048 0.024 0.000 1.340 106 H CB 0.047 29.860 29.762 0.085 0.000 1.437 106 H HN 0.226 nan 8.280 nan 0.000 0.539 107 L N 2.679 123.999 121.223 0.162 0.000 2.935 107 L HA 0.145 4.485 4.340 -0.001 0.000 0.243 107 L C 1.604 178.512 176.870 0.063 0.000 1.313 107 L CA -0.325 54.593 54.840 0.130 0.000 0.969 107 L CB 0.640 42.850 42.059 0.251 0.000 1.320 107 L HN 0.123 nan 8.230 nan 0.000 0.511 108 K N -1.280 119.137 120.400 0.028 0.000 2.044 108 K HA -0.205 4.115 4.320 -0.001 0.000 0.210 108 K C 0.783 177.417 176.600 0.055 0.000 1.049 108 K CA 1.940 58.279 56.287 0.087 0.000 0.927 108 K CB -0.061 32.435 32.500 -0.007 0.000 0.713 108 K HN 0.245 nan 8.250 nan 0.000 0.443 109 D N 0.411 120.806 120.400 -0.009 0.000 2.269 109 D HA -0.134 4.506 4.640 -0.001 0.000 0.208 109 D C 1.822 178.057 176.300 -0.108 0.000 0.963 109 D CA 0.984 54.963 54.000 -0.035 0.000 0.864 109 D CB 0.051 40.834 40.800 -0.030 0.000 0.936 109 D HN 0.498 nan 8.370 nan 0.000 0.505 110 Q N 0.049 119.756 119.800 -0.154 0.000 2.392 110 Q HA 0.019 4.358 4.340 -0.001 0.000 0.203 110 Q C -0.231 175.307 176.000 -0.769 0.000 0.917 110 Q CA 0.346 55.977 55.803 -0.287 0.000 0.939 110 Q CB 0.538 29.240 28.738 -0.060 0.000 1.063 110 Q HN -0.024 nan 8.270 nan 0.000 0.516 111 T N 0.768 114.877 114.554 -0.741 0.000 2.744 111 T HA 0.259 4.609 4.350 -0.001 0.000 0.291 111 T C 0.874 174.996 174.700 -0.964 0.000 0.957 111 T CA -0.272 61.193 62.100 -1.057 0.000 1.002 111 T CB 1.180 69.579 68.868 -0.782 0.000 0.919 111 T HN 0.190 nan 8.240 nan 0.000 0.468 112 L N 2.214 122.975 121.223 -0.770 0.000 2.307 112 L HA 0.391 4.730 4.340 -0.001 0.000 0.211 112 L C 1.349 177.932 176.870 -0.478 0.000 1.099 112 L CA 0.126 54.663 54.840 -0.505 0.000 0.816 112 L CB 0.055 41.933 42.059 -0.301 0.000 0.952 112 L HN 0.794 nan 8.230 nan 0.000 0.455 113 G N -1.045 107.459 108.800 -0.494 0.000 2.442 113 G HA2 0.454 4.413 3.960 -0.001 0.000 0.296 113 G HA3 0.454 4.413 3.960 -0.001 0.000 0.296 113 G C -2.011 173.011 174.900 0.204 0.000 1.564 113 G CA -0.485 44.616 45.100 0.002 0.000 0.828 113 G HN -0.318 nan 8.290 nan 0.000 0.571 114 V N 1.046 121.205 119.914 0.409 0.000 2.525 114 V HA 0.644 4.763 4.120 -0.001 0.000 0.299 114 V C -1.196 174.826 176.094 -0.119 0.000 1.034 114 V CA -0.618 61.770 62.300 0.146 0.000 0.863 114 V CB 1.655 33.547 31.823 0.115 0.000 0.999 114 V HN 0.779 nan 8.190 nan 0.000 0.423 115 F N 6.159 125.842 119.950 -0.445 0.000 2.449 115 F HA 0.762 5.289 4.527 -0.001 0.000 0.342 115 F C -0.860 174.706 175.800 -0.390 0.000 1.127 115 F CA -0.523 57.108 58.000 -0.615 0.000 0.975 115 F CB 1.050 39.572 39.000 -0.797 0.000 1.146 115 F HN 0.309 nan 8.300 nan 0.000 0.444 116 L N 5.099 125.991 121.223 -0.551 0.000 2.365 116 L HA 0.562 4.902 4.340 -0.001 0.000 0.273 116 L C -0.435 176.227 176.870 -0.347 0.000 1.000 116 L CA -0.944 53.637 54.840 -0.433 0.000 0.819 116 L CB 2.420 44.233 42.059 -0.410 0.000 1.284 116 L HN 0.615 nan 8.230 nan 0.000 0.418 117 T N -2.573 111.899 114.554 -0.137 0.000 2.779 117 T HA 0.303 4.652 4.350 -0.001 0.000 0.280 117 T C 0.342 175.059 174.700 0.028 0.000 0.987 117 T CA -0.595 61.539 62.100 0.057 0.000 0.966 117 T CB 1.100 70.158 68.868 0.317 0.000 0.933 117 T HN 0.779 nan 8.240 nan 0.000 0.442 118 C N 3.628 122.934 119.300 0.011 0.000 4.028 118 C HA -0.083 4.377 4.460 -0.001 0.000 0.300 118 C C -1.770 173.202 174.990 -0.030 0.000 1.399 118 C CA -0.549 58.480 59.018 0.018 0.000 2.051 118 C CB -2.668 25.054 27.740 -0.029 0.000 1.318 118 C HN 0.810 nan 8.230 nan 0.000 0.696 119 P HA 0.318 nan 4.420 nan 0.000 0.271 119 P C 0.173 177.490 177.300 0.028 0.000 1.216 119 P CA 0.510 63.597 63.100 -0.021 0.000 0.771 119 P CB 0.723 32.409 31.700 -0.022 0.000 0.864 120 V N 5.261 125.190 119.914 0.025 0.000 2.585 120 V HA -0.040 4.080 4.120 -0.001 0.000 0.296 120 V C 1.714 177.824 176.094 0.027 0.000 1.035 120 V CA 0.669 62.936 62.300 -0.054 0.000 1.084 120 V CB 0.112 31.806 31.823 -0.215 0.000 0.953 120 V HN 0.469 nan 8.190 nan 0.000 0.483 121 I N 2.523 123.088 120.570 -0.007 0.000 3.443 121 I HA 0.138 4.308 4.170 -0.001 0.000 0.277 121 I C 0.920 177.065 176.117 0.047 0.000 1.169 121 I CA 0.763 62.128 61.300 0.109 0.000 1.419 121 I CB -0.174 37.880 38.000 0.091 0.000 1.331 121 I HN 0.502 nan 8.210 nan 0.000 0.458 122 T N 2.093 116.591 114.554 -0.093 0.000 2.758 122 T HA 0.567 4.916 4.350 -0.001 0.000 0.285 122 T C 0.978 175.488 174.700 -0.316 0.000 0.981 122 T CA -0.170 61.849 62.100 -0.136 0.000 0.965 122 T CB 2.521 71.338 68.868 -0.085 0.000 0.927 122 T HN 0.215 nan 8.240 nan 0.000 0.448 123 A N 2.549 125.119 122.820 -0.416 0.000 1.930 123 A HA 0.087 4.406 4.320 -0.001 0.000 0.215 123 A C 1.043 178.432 177.584 -0.325 0.000 1.176 123 A CA 0.444 52.147 52.037 -0.558 0.000 0.632 123 A CB -0.331 18.276 19.000 -0.655 0.000 0.819 123 A HN 0.755 nan 8.150 nan 0.000 0.445 124 D N -1.176 119.099 120.400 -0.208 0.000 2.382 124 D HA 0.169 4.809 4.640 -0.001 0.000 0.259 124 D C 0.886 177.080 176.300 -0.177 0.000 1.224 124 D CA 0.228 54.140 54.000 -0.146 0.000 0.894 124 D CB 0.262 41.025 40.800 -0.062 0.000 1.127 124 D HN 0.442 nan 8.370 nan 0.000 0.487 125 H N 1.336 120.373 119.070 -0.055 0.000 2.319 125 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 125 H C 2.210 177.503 175.328 -0.059 0.000 1.092 125 H CA 1.870 57.878 56.048 -0.067 0.000 1.302 125 H CB -0.061 29.652 29.762 -0.080 0.000 1.373 125 H HN 0.493 nan 8.280 nan 0.000 0.497 126 S N 0.584 116.326 115.700 0.069 0.000 2.440 126 S HA -0.174 4.296 4.470 -0.001 0.000 0.238 126 S C 1.736 176.333 174.600 -0.004 0.000 1.010 126 S CA 1.286 59.498 58.200 0.021 0.000 0.972 126 S CB -0.074 63.132 63.200 0.010 0.000 0.774 126 S HN 0.370 nan 8.310 nan 0.000 0.501 127 K N 0.245 120.634 120.400 -0.019 0.000 2.379 127 K HA 0.195 4.515 4.320 -0.001 0.000 0.194 127 K C 0.442 177.017 176.600 -0.042 0.000 1.031 127 K CA -0.090 56.178 56.287 -0.031 0.000 1.037 127 K CB 0.228 32.706 32.500 -0.037 0.000 0.824 127 K HN 0.406 nan 8.250 nan 0.000 0.516 128 R N 1.349 121.820 120.500 -0.049 0.000 2.490 128 R HA 0.213 4.553 4.340 -0.001 0.000 0.280 128 R C -0.144 176.119 176.300 -0.062 0.000 1.077 128 R CA -0.180 55.882 56.100 -0.063 0.000 1.065 128 R CB 0.614 30.872 30.300 -0.070 0.000 1.003 128 R HN -0.007 nan 8.270 nan 0.000 0.470 129 L N 3.234 124.406 121.223 -0.085 0.000 2.278 129 L HA 0.262 4.602 4.340 -0.001 0.000 0.287 129 L C 0.455 177.233 176.870 -0.154 0.000 1.072 129 L CA -0.358 54.412 54.840 -0.118 0.000 0.819 129 L CB 0.797 42.769 42.059 -0.144 0.000 1.176 129 L HN 0.765 nan 8.230 nan 0.000 0.435 130 T N -0.285 114.198 114.554 -0.119 0.000 2.924 130 T HA 0.736 5.086 4.350 -0.001 0.000 0.291 130 T C 0.195 174.859 174.700 -0.059 0.000 1.045 130 T CA -0.652 61.398 62.100 -0.083 0.000 1.015 130 T CB 2.235 71.084 68.868 -0.031 0.000 1.103 130 T HN 0.535 nan 8.240 nan 0.000 0.496 131 G N 0.032 108.852 108.800 0.033 0.000 2.557 131 G HA2 0.553 4.513 3.960 -0.001 0.000 0.302 131 G HA3 0.553 4.513 3.960 -0.001 0.000 0.302 131 G C -1.028 173.944 174.900 0.120 0.000 1.311 131 G CA -1.043 44.150 45.100 0.154 0.000 1.030 131 G HN 0.889 nan 8.290 nan 0.000 0.509 132 K N 0.085 120.559 120.400 0.124 0.000 2.263 132 K HA 0.169 4.489 4.320 -0.001 0.000 0.272 132 K C -0.321 176.329 176.600 0.082 0.000 1.033 132 K CA -0.595 55.743 56.287 0.085 0.000 0.884 132 K CB 0.432 32.966 32.500 0.056 0.000 1.107 132 K HN 0.705 nan 8.250 nan 0.000 0.460 133 H N 5.891 124.971 119.070 0.017 0.000 2.707 133 H HA 0.214 4.769 4.556 -0.001 0.000 0.359 133 H C -0.212 175.108 175.328 -0.013 0.000 1.113 133 H CA 0.335 56.384 56.048 0.002 0.000 1.422 133 H CB 0.593 30.346 29.762 -0.014 0.000 1.443 133 H HN 0.712 nan 8.280 nan 0.000 0.591 134 I N 1.058 121.131 120.570 -0.827 0.000 3.195 134 I HA 0.429 4.598 4.170 -0.001 0.000 0.313 134 I C -1.520 174.200 176.117 -0.661 0.000 1.237 134 I CA -1.229 59.752 61.300 -0.533 0.000 0.963 134 I CB 2.522 40.377 38.000 -0.242 0.000 1.278 134 I HN 0.454 nan 8.210 nan 0.000 0.460 135 N N 2.253 120.761 118.700 -0.321 0.000 2.269 135 N HA 0.596 5.336 4.740 -0.001 0.000 0.304 135 N C -1.314 174.119 175.510 -0.128 0.000 1.072 135 N CA -0.708 52.213 53.050 -0.215 0.000 0.802 135 N CB 2.211 40.612 38.487 -0.143 0.000 1.348 135 N HN 0.397 nan 8.380 nan 0.000 0.484 136 I N 2.564 123.077 120.570 -0.095 0.000 2.330 136 I HA 0.190 4.359 4.170 -0.001 0.000 0.286 136 I C -0.589 175.511 176.117 -0.028 0.000 1.025 136 I CA -0.640 60.630 61.300 -0.050 0.000 1.197 136 I CB 0.535 38.517 38.000 -0.031 0.000 1.358 136 I HN 0.437 nan 8.210 nan 0.000 0.467 137 L N 7.983 129.195 121.223 -0.018 0.000 2.334 137 L HA 0.286 4.625 4.340 -0.001 0.000 0.286 137 L C 1.191 178.075 176.870 0.024 0.000 1.108 137 L CA 0.609 55.452 54.840 0.005 0.000 0.875 137 L CB -0.078 41.983 42.059 0.004 0.000 1.246 137 L HN 0.532 nan 8.230 nan 0.000 0.439 138 E N 2.457 122.682 120.200 0.042 0.000 2.190 138 E HA 0.058 4.408 4.350 -0.001 0.000 0.191 138 E C -0.241 176.392 176.600 0.055 0.000 0.978 138 E CA 0.590 57.018 56.400 0.047 0.000 0.839 138 E CB 0.498 30.232 29.700 0.057 0.000 0.787 138 E HN 0.665 nan 8.360 nan 0.000 0.473 139 E N 0.573 120.816 120.200 0.072 0.000 2.367 139 E HA 0.166 4.515 4.350 -0.001 0.000 0.273 139 E C -1.432 175.214 176.600 0.076 0.000 0.903 139 E CA -0.761 55.683 56.400 0.072 0.000 0.764 139 E CB 1.830 31.583 29.700 0.089 0.000 1.252 139 E HN -0.140 nan 8.360 nan 0.000 0.446 140 D N 1.452 121.886 120.400 0.057 0.000 2.389 140 D HA 0.229 4.868 4.640 -0.001 0.000 0.247 140 D C -0.959 175.369 176.300 0.047 0.000 1.128 140 D CA 0.152 54.180 54.000 0.046 0.000 0.884 140 D CB 0.510 41.322 40.800 0.021 0.000 1.194 140 D HN 0.286 nan 8.370 nan 0.000 0.441 141 I N 2.971 123.563 120.570 0.038 0.000 2.465 141 I HA 0.243 4.412 4.170 -0.001 0.000 0.291 141 I C -0.170 175.817 176.117 -0.217 0.000 1.014 141 I CA -0.946 60.328 61.300 -0.044 0.000 1.093 141 I CB 1.699 39.704 38.000 0.009 0.000 1.267 141 I HN 0.232 nan 8.210 nan 0.000 0.431 142 N N 8.168 126.739 118.700 -0.215 0.000 2.816 142 N HA 0.375 5.115 4.740 -0.001 0.000 0.236 142 N C -2.516 172.815 175.510 -0.298 0.000 1.076 142 N CA -1.834 51.060 53.050 -0.261 0.000 0.902 142 N CB 0.768 39.177 38.487 -0.129 0.000 1.149 142 N HN 0.286 nan 8.380 nan 0.000 0.506 143 P HA 0.102 nan 4.420 nan 0.000 0.271 143 P C 0.207 177.429 177.300 -0.131 0.000 1.216 143 P CA -0.313 62.578 63.100 -0.348 0.000 0.776 143 P CB 1.862 33.103 31.700 -0.765 0.000 0.881 144 V N 1.579 121.512 119.914 0.032 0.000 3.204 144 V HA 0.063 4.183 4.120 -0.001 0.000 0.218 144 V C 0.883 177.042 176.094 0.108 0.000 1.159 144 V CA 0.461 62.787 62.300 0.044 0.000 1.282 144 V CB -0.893 30.954 31.823 0.042 0.000 1.225 144 V HN 0.498 nan 8.190 nan 0.000 0.509 145 E N 1.369 121.650 120.200 0.135 0.000 2.413 145 E HA 0.059 4.408 4.350 -0.001 0.000 0.263 145 E C -0.171 176.585 176.600 0.259 0.000 1.015 145 E CA 0.634 57.118 56.400 0.141 0.000 0.916 145 E CB -0.083 29.666 29.700 0.082 0.000 0.947 145 E HN 0.537 nan 8.360 nan 0.000 0.440 146 N N 1.291 120.148 118.700 0.263 0.000 2.782 146 N HA -0.227 4.512 4.740 -0.001 0.000 0.251 146 N C 0.251 176.111 175.510 0.583 0.000 1.101 146 N CA 0.757 54.072 53.050 0.442 0.000 0.764 146 N CB -0.631 38.038 38.487 0.303 0.000 1.122 146 N HN 0.432 nan 8.380 nan 0.000 0.561 147 K N 1.045 121.644 120.400 0.331 0.000 2.152 147 K HA -0.201 4.119 4.320 -0.001 0.000 0.206 147 K C 1.923 178.634 176.600 0.186 0.000 1.048 147 K CA 1.535 57.935 56.287 0.189 0.000 0.933 147 K CB -0.064 32.459 32.500 0.038 0.000 0.721 147 K HN 0.495 nan 8.250 nan 0.000 0.447 148 E N 0.364 120.631 120.200 0.111 0.000 2.338 148 E HA -0.200 4.150 4.350 -0.001 0.000 0.197 148 E C 0.935 177.489 176.600 -0.075 0.000 1.007 148 E CA 1.275 57.649 56.400 -0.044 0.000 0.849 148 E CB -0.193 29.397 29.700 -0.184 0.000 0.774 148 E HN 0.486 nan 8.360 nan 0.000 0.506 149 Y N -0.854 119.638 120.300 0.321 0.000 2.482 149 Y HA 0.148 4.698 4.550 -0.001 0.000 0.270 149 Y C 1.678 177.810 175.900 0.385 0.000 1.152 149 Y CA -0.247 58.090 58.100 0.396 0.000 1.292 149 Y CB -0.201 38.577 38.460 0.530 0.000 1.070 149 Y HN -0.023 nan 8.280 nan 0.000 0.528 150 F N 0.912 120.989 119.950 0.213 0.000 2.126 150 F HA -0.244 4.282 4.527 -0.001 0.000 0.299 150 F C 2.353 178.163 175.800 0.017 0.000 1.096 150 F CA 1.300 59.236 58.000 -0.108 0.000 1.255 150 F CB -0.532 38.257 39.000 -0.353 0.000 0.997 150 F HN 0.040 nan 8.300 nan 0.000 0.479 151 A N -0.386 122.482 122.820 0.080 0.000 1.908 151 A HA -0.299 4.020 4.320 -0.001 0.000 0.218 151 A C 1.937 179.488 177.584 -0.056 0.000 1.181 151 A CA 2.221 54.247 52.037 -0.020 0.000 0.627 151 A CB -1.284 17.728 19.000 0.021 0.000 0.818 151 A HN 0.488 nan 8.150 nan 0.000 0.445 152 D N -1.475 118.961 120.400 0.059 0.000 2.097 152 D HA -0.186 4.453 4.640 -0.001 0.000 0.195 152 D C 1.675 177.971 176.300 -0.006 0.000 0.989 152 D CA 1.622 55.683 54.000 0.102 0.000 0.827 152 D CB -0.286 40.704 40.800 0.317 0.000 0.966 152 D HN 0.393 nan 8.370 nan 0.000 0.456 153 F N 0.985 120.701 119.950 -0.389 0.000 2.065 153 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 153 F C 1.844 177.384 175.800 -0.433 0.000 1.112 153 F CA 1.491 59.047 58.000 -0.741 0.000 1.212 153 F CB -0.496 37.884 39.000 -1.032 0.000 0.975 153 F HN 0.024 nan 8.300 nan 0.000 0.476 154 L N 0.328 121.110 121.223 -0.734 0.000 2.191 154 L HA -0.115 4.225 4.340 -0.001 0.000 0.212 154 L C 1.785 178.434 176.870 -0.368 0.000 1.103 154 L CA 0.679 55.114 54.840 -0.675 0.000 0.769 154 L CB -1.066 40.706 42.059 -0.478 0.000 0.908 154 L HN 0.324 nan 8.230 nan 0.000 0.438 158 V N 0.304 120.212 119.914 -0.009 0.000 2.721 158 V HA 0.249 4.369 4.120 -0.001 0.000 0.236 158 V C 0.588 176.635 176.094 -0.079 0.000 1.116 158 V CA 0.632 62.893 62.300 -0.065 0.000 1.148 158 V CB 0.248 32.042 31.823 -0.047 0.000 0.886 158 V HN 0.586 nan 8.190 nan 0.000 0.490 159 I N 3.391 123.950 120.570 -0.019 0.000 2.363 159 I HA 0.177 4.346 4.170 -0.001 0.000 0.292 159 I C -0.498 175.644 176.117 0.042 0.000 1.075 159 I CA 0.232 61.541 61.300 0.016 0.000 1.333 159 I CB 0.311 38.345 38.000 0.057 0.000 1.415 159 I HN 0.114 nan 8.210 nan 0.000 0.502 160 I N 7.617 128.203 120.570 0.027 0.000 2.306 160 I HA 0.277 4.447 4.170 -0.001 0.000 0.288 160 I C 0.061 176.279 176.117 0.168 0.000 1.036 160 I CA -0.255 61.101 61.300 0.093 0.000 1.221 160 I CB 0.103 38.096 38.000 -0.013 0.000 1.385 160 I HN 0.637 nan 8.210 nan 0.000 0.472 161 N N 3.810 122.665 118.700 0.259 0.000 2.934 161 N HA 0.188 4.928 4.740 -0.001 0.000 0.253 161 N C 0.207 175.877 175.510 0.267 0.000 1.466 161 N CA -0.885 52.296 53.050 0.219 0.000 0.858 161 N CB 0.602 39.185 38.487 0.161 0.000 1.459 161 N HN 0.299 nan 8.380 nan 0.000 0.532 162 N N -0.839 117.992 118.700 0.218 0.000 2.084 162 N HA -0.288 4.451 4.740 -0.001 0.000 0.190 162 N C 1.229 176.906 175.510 0.278 0.000 1.030 162 N CA 1.436 54.621 53.050 0.225 0.000 0.849 162 N CB 0.054 38.671 38.487 0.216 0.000 1.012 162 N HN 0.616 nan 8.380 nan 0.000 0.423 163 Q N 1.006 120.973 119.800 0.278 0.000 2.077 163 Q HA -0.121 4.218 4.340 -0.001 0.000 0.206 163 Q C 1.903 178.056 176.000 0.256 0.000 0.989 163 Q CA 2.178 58.142 55.803 0.268 0.000 0.853 163 Q CB -0.566 28.280 28.738 0.180 0.000 0.907 163 Q HN 0.470 nan 8.270 nan 0.000 0.418 164 A N 0.418 123.408 122.820 0.283 0.000 1.892 164 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 164 A C 2.059 179.865 177.584 0.370 0.000 1.188 164 A CA 1.610 53.868 52.037 0.369 0.000 0.631 164 A CB -1.670 17.602 19.000 0.453 0.000 0.822 164 A HN 0.822 nan 8.150 nan 0.000 0.447 165 W N -0.013 121.243 121.300 -0.073 0.000 2.338 165 W HA -0.233 4.427 4.660 -0.001 0.000 0.304 165 W C 2.201 178.582 176.519 -0.229 0.000 1.212 165 W CA 1.874 58.894 57.345 -0.542 0.000 1.264 165 W CB -0.410 28.709 29.460 -0.568 0.000 1.142 165 W HN 0.537 nan 8.180 nan 0.000 0.512 166 H N 0.521 119.521 119.070 -0.116 0.000 2.293 166 H HA -0.157 4.399 4.556 -0.001 0.000 0.300 166 H C 1.780 177.010 175.328 -0.162 0.000 1.082 166 H CA 2.061 57.979 56.048 -0.218 0.000 1.308 166 H CB -0.777 28.935 29.762 -0.084 0.000 1.375 166 H HN 0.127 nan 8.280 nan 0.000 0.495 167 D N 0.123 120.585 120.400 0.102 0.000 2.123 167 D HA -0.178 4.461 4.640 -0.001 0.000 0.196 167 D C 2.117 178.440 176.300 0.038 0.000 0.992 167 D CA 0.937 54.983 54.000 0.078 0.000 0.833 167 D CB -0.704 40.182 40.800 0.144 0.000 0.954 167 D HN 0.381 nan 8.370 nan 0.000 0.455 168 Y N 1.384 121.657 120.300 -0.045 0.000 2.145 168 Y HA -0.247 4.303 4.550 -0.001 0.000 0.286 168 Y C 2.341 178.102 175.900 -0.231 0.000 1.145 168 Y CA 1.802 59.876 58.100 -0.043 0.000 1.148 168 Y CB -0.122 38.406 38.460 0.113 0.000 0.981 168 Y HN 0.002 nan 8.280 nan 0.000 0.507 169 Q N -0.150 119.459 119.800 -0.319 0.000 2.050 169 Q HA -0.207 4.133 4.340 -0.001 0.000 0.202 169 Q C 1.910 177.721 176.000 -0.315 0.000 0.980 169 Q CA 1.569 57.107 55.803 -0.443 0.000 0.840 169 Q CB -0.219 28.157 28.738 -0.603 0.000 0.898 169 Q HN 0.515 nan 8.270 nan 0.000 0.424 170 N N 0.134 118.704 118.700 -0.217 0.000 2.244 170 N HA -0.070 4.669 4.740 -0.001 0.000 0.183 170 N C 1.615 177.023 175.510 -0.169 0.000 1.016 170 N CA 1.015 53.966 53.050 -0.165 0.000 0.866 170 N CB 0.130 38.550 38.487 -0.112 0.000 0.980 170 N HN 0.248 nan 8.380 nan 0.000 0.430 171 L N -0.597 120.514 121.223 -0.187 0.000 2.425 171 L HA 0.170 4.510 4.340 -0.001 0.000 0.215 171 L C 1.377 178.113 176.870 -0.224 0.000 1.065 171 L CA 0.208 54.946 54.840 -0.169 0.000 0.842 171 L CB 0.184 42.169 42.059 -0.123 0.000 1.033 171 L HN -0.026 nan 8.230 nan 0.000 0.474 172 I N -0.289 120.063 120.570 -0.362 0.000 2.947 172 I HA -0.014 4.156 4.170 -0.001 0.000 0.263 172 I C 2.366 178.217 176.117 -0.442 0.000 1.130 172 I CA 0.972 62.010 61.300 -0.436 0.000 1.448 172 I CB -0.553 36.976 38.000 -0.785 0.000 1.222 172 I HN 0.063 nan 8.210 nan 0.000 0.453 173 I N 1.797 122.033 120.570 -0.556 0.000 2.264 173 I HA -0.197 3.973 4.170 -0.001 0.000 0.248 173 I C -0.428 175.482 176.117 -0.346 0.000 1.111 173 I CA 1.604 62.564 61.300 -0.566 0.000 1.382 173 I CB -1.512 36.089 38.000 -0.664 0.000 1.060 173 I HN 0.127 nan 8.210 nan 0.000 0.418 174 P HA -0.134 nan 4.420 nan 0.000 0.216 174 P C 1.605 178.828 177.300 -0.129 0.000 1.150 174 P CA 1.706 64.709 63.100 -0.162 0.000 0.837 174 P CB -0.191 31.428 31.700 -0.134 0.000 0.786 175 G N -0.607 108.107 108.800 -0.144 0.000 2.403 175 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.216 175 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.216 175 G C 1.488 176.357 174.900 -0.052 0.000 1.154 175 G CA 0.273 45.307 45.100 -0.109 0.000 0.784 175 G HN 0.209 nan 8.290 nan 0.000 0.538 176 L N -0.077 121.105 121.223 -0.068 0.000 2.046 176 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 176 L C 3.077 179.978 176.870 0.050 0.000 1.077 176 L CA 1.235 56.081 54.840 0.010 0.000 0.747 176 L CB -0.431 41.632 42.059 0.008 0.000 0.896 176 L HN 0.275 nan 8.230 nan 0.000 0.432 177 Q N -0.218 119.587 119.800 0.007 0.000 2.291 177 Q HA -0.162 4.177 4.340 -0.001 0.000 0.205 177 Q C 1.930 177.950 176.000 0.032 0.000 0.970 177 Q CA 1.048 56.879 55.803 0.047 0.000 0.876 177 Q CB 0.099 28.847 28.738 0.017 0.000 0.935 177 Q HN 0.471 nan 8.270 nan 0.000 0.455 178 K N 0.475 120.881 120.400 0.010 0.000 2.323 178 K HA 0.060 4.379 4.320 -0.001 0.000 0.197 178 K C -0.007 176.613 176.600 0.034 0.000 1.043 178 K CA -0.077 56.217 56.287 0.011 0.000 0.997 178 K CB 0.400 32.892 32.500 -0.014 0.000 0.807 178 K HN 0.162 nan 8.250 nan 0.000 0.497 179 E N 2.529 122.760 120.200 0.052 0.000 3.056 179 E HA -0.164 4.185 4.350 -0.001 0.000 0.264 179 E C -0.389 176.266 176.600 0.092 0.000 0.899 179 E CA 0.380 56.832 56.400 0.086 0.000 0.966 179 E CB 0.214 29.967 29.700 0.089 0.000 0.913 179 E HN 0.075 nan 8.360 nan 0.000 0.522 180 D N 3.920 124.393 120.400 0.122 0.000 2.393 180 D HA 0.027 4.667 4.640 -0.001 0.000 0.232 180 D C 0.485 176.882 176.300 0.162 0.000 1.192 180 D CA 0.010 54.087 54.000 0.129 0.000 0.882 180 D CB 0.591 41.461 40.800 0.116 0.000 1.038 180 D HN 0.240 nan 8.370 nan 0.000 0.499 181 K N 1.485 121.948 120.400 0.104 0.000 2.097 181 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 181 K C 1.724 178.363 176.600 0.065 0.000 1.049 181 K CA 1.340 57.672 56.287 0.074 0.000 0.933 181 K CB 0.140 32.670 32.500 0.050 0.000 0.717 181 K HN 0.366 nan 8.250 nan 0.000 0.442 182 T N 0.864 115.469 114.554 0.085 0.000 2.812 182 T HA -0.108 4.241 4.350 -0.001 0.000 0.264 182 T C 1.421 176.178 174.700 0.095 0.000 1.042 182 T CA 0.939 63.081 62.100 0.071 0.000 1.140 182 T CB -0.285 68.628 68.868 0.076 0.000 0.870 182 T HN 0.182 nan 8.240 nan 0.000 0.445 183 F N 2.257 122.215 119.950 0.014 0.000 2.069 183 F HA -0.103 4.424 4.527 -0.001 0.000 0.298 183 F C 1.939 177.744 175.800 0.008 0.000 1.113 183 F CA 1.018 59.031 58.000 0.021 0.000 1.214 183 F CB -0.432 38.591 39.000 0.038 0.000 0.978 183 F HN -0.005 nan 8.300 nan 0.000 0.474 184 I N 0.818 121.374 120.570 -0.023 0.000 2.163 184 I HA -0.307 3.863 4.170 -0.001 0.000 0.243 184 I C 2.123 178.095 176.117 -0.241 0.000 1.085 184 I CA 1.617 62.818 61.300 -0.165 0.000 1.347 184 I CB -1.509 36.482 38.000 -0.015 0.000 1.044 184 I HN 0.208 nan 8.210 nan 0.000 0.408 185 D N 0.620 120.931 120.400 -0.148 0.000 2.116 185 D HA -0.219 4.420 4.640 -0.001 0.000 0.193 185 D C 2.236 178.430 176.300 -0.176 0.000 0.998 185 D CA 1.298 55.211 54.000 -0.146 0.000 0.836 185 D CB -0.253 40.498 40.800 -0.082 0.000 0.951 185 D HN 0.485 nan 8.370 nan 0.000 0.449 186 Q N -0.128 119.566 119.800 -0.177 0.000 2.020 186 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 186 Q C 2.317 178.182 176.000 -0.225 0.000 0.982 186 Q CA 0.649 56.352 55.803 -0.167 0.000 0.838 186 Q CB -0.220 28.444 28.738 -0.123 0.000 0.899 186 Q HN 0.156 nan 8.270 nan 0.000 0.423 187 L N 1.192 122.175 121.223 -0.400 0.000 2.043 187 L HA -0.255 4.084 4.340 -0.001 0.000 0.212 187 L C 1.951 178.693 176.870 -0.213 0.000 1.075 187 L CA 1.874 56.496 54.840 -0.363 0.000 0.752 187 L CB -0.414 41.276 42.059 -0.615 0.000 0.891 187 L HN 0.209 nan 8.230 nan 0.000 0.432 188 Q N -0.913 118.678 119.800 -0.350 0.000 2.437 188 Q HA -0.134 4.205 4.340 -0.001 0.000 0.210 188 Q C 1.419 177.296 176.000 -0.206 0.000 0.972 188 Q CA 0.932 56.465 55.803 -0.450 0.000 0.903 188 Q CB -0.137 28.312 28.738 -0.482 0.000 0.967 188 Q HN 0.583 nan 8.270 nan 0.000 0.486 189 N N 0.292 118.912 118.700 -0.134 0.000 2.446 189 N HA -0.016 4.723 4.740 -0.001 0.000 0.179 189 N C 0.056 175.551 175.510 -0.026 0.000 1.054 189 N CA 0.588 53.596 53.050 -0.070 0.000 0.905 189 N CB 0.389 38.838 38.487 -0.064 0.000 0.973 189 N HN 0.155 nan 8.380 nan 0.000 0.448 190 N N -0.072 118.625 118.700 -0.006 0.000 2.642 190 N HA 0.039 4.779 4.740 -0.001 0.000 0.308 190 N C -0.250 175.316 175.510 0.095 0.000 1.914 190 N CA -0.151 52.918 53.050 0.033 0.000 0.893 190 N CB 0.474 38.972 38.487 0.019 0.000 1.322 190 N HN 0.099 nan 8.380 nan 0.000 0.490 191 Y N 0.927 121.170 120.300 -0.095 0.000 2.347 191 Y HA 0.232 4.782 4.550 -0.001 0.000 0.294 191 Y C 0.814 176.651 175.900 -0.106 0.000 1.117 191 Y CA 0.263 58.285 58.100 -0.130 0.000 1.184 191 Y CB 0.371 38.709 38.460 -0.205 0.000 1.047 191 Y HN -0.097 nan 8.280 nan 0.000 0.546 192 S N 1.159 116.836 115.700 -0.040 0.000 2.565 192 S HA 0.208 4.677 4.470 -0.001 0.000 0.276 192 S C -0.655 173.953 174.600 0.013 0.000 1.326 192 S CA -0.593 57.575 58.200 -0.054 0.000 1.045 192 S CB 0.063 63.264 63.200 0.002 0.000 0.918 192 S HN 0.056 nan 8.310 nan 0.000 0.505 193 F N 1.831 121.895 119.950 0.190 0.000 2.506 193 F HA 0.126 4.652 4.527 -0.001 0.000 0.351 193 F C 2.337 178.119 175.800 -0.030 0.000 1.136 193 F CA -0.600 57.413 58.000 0.022 0.000 1.298 193 F CB -0.241 38.705 39.000 -0.089 0.000 1.145 193 F HN 0.712 nan 8.300 nan 0.000 0.593 194 T N -1.384 113.224 114.554 0.090 0.000 2.759 194 T HA -0.220 4.129 4.350 -0.001 0.000 0.269 194 T C 0.673 175.194 174.700 -0.298 0.000 1.042 194 T CA 1.307 63.292 62.100 -0.191 0.000 1.140 194 T CB -0.461 68.177 68.868 -0.384 0.000 0.864 194 T HN 0.275 nan 8.240 nan 0.000 0.455 195 F N 1.885 121.869 119.950 0.057 0.000 2.664 195 F HA 0.436 4.962 4.527 -0.001 0.000 0.322 195 F C 1.418 177.200 175.800 -0.030 0.000 1.324 195 F CA -2.225 55.769 58.000 -0.010 0.000 1.154 195 F CB 0.081 39.043 39.000 -0.065 0.000 1.236 195 F HN 0.270 nan 8.300 nan 0.000 0.532 196 E N 0.748 121.078 120.200 0.217 0.000 2.130 196 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 196 E C 1.240 177.910 176.600 0.116 0.000 0.998 196 E CA 1.986 58.521 56.400 0.225 0.000 0.806 196 E CB 0.053 29.910 29.700 0.262 0.000 0.738 196 E HN 0.616 nan 8.360 nan 0.000 0.459 197 E N 0.314 120.565 120.200 0.085 0.000 2.268 197 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 197 E C 1.913 178.483 176.600 -0.050 0.000 0.995 197 E CA 0.725 57.139 56.400 0.023 0.000 0.836 197 E CB 0.056 29.771 29.700 0.026 0.000 0.763 197 E HN 0.284 nan 8.360 nan 0.000 0.491 198 K N 0.450 120.790 120.400 -0.100 0.000 2.211 198 K HA -0.133 4.187 4.320 -0.001 0.000 0.204 198 K C 1.964 178.424 176.600 -0.234 0.000 1.047 198 K CA 0.792 56.947 56.287 -0.220 0.000 0.935 198 K CB -0.042 32.209 32.500 -0.415 0.000 0.728 198 K HN 0.187 nan 8.250 nan 0.000 0.452 199 L N 0.620 121.744 121.223 -0.163 0.000 2.217 199 L HA -0.149 4.190 4.340 -0.001 0.000 0.211 199 L C 2.048 178.883 176.870 -0.058 0.000 1.107 199 L CA 1.115 55.899 54.840 -0.093 0.000 0.783 199 L CB -0.176 41.907 42.059 0.039 0.000 0.919 199 L HN 0.118 nan 8.230 nan 0.000 0.442 200 K N 0.203 120.568 120.400 -0.058 0.000 2.217 200 K HA -0.075 4.245 4.320 -0.001 0.000 0.202 200 K C 1.109 177.608 176.600 -0.168 0.000 1.051 200 K CA 1.035 57.277 56.287 -0.074 0.000 0.952 200 K CB 0.015 32.477 32.500 -0.063 0.000 0.736 200 K HN 0.311 nan 8.250 nan 0.000 0.453 201 N N 0.387 118.974 118.700 -0.188 0.000 2.314 201 N HA 0.101 4.841 4.740 -0.001 0.000 0.200 201 N C -0.267 175.096 175.510 -0.244 0.000 1.135 201 N CA 0.256 53.174 53.050 -0.220 0.000 0.835 201 N CB 0.173 38.555 38.487 -0.174 0.000 0.989 201 N HN 0.085 nan 8.380 nan 0.000 0.478 202 I N 0.779 121.152 120.570 -0.329 0.000 2.395 202 I HA 0.100 4.269 4.170 -0.001 0.000 0.289 202 I C 0.219 175.941 176.117 -0.658 0.000 1.023 202 I CA -0.634 60.345 61.300 -0.535 0.000 1.350 202 I CB 0.726 38.230 38.000 -0.827 0.000 1.409 202 I HN -0.064 nan 8.210 nan 0.000 0.507 203 N N 6.538 124.917 118.700 -0.535 0.000 2.621 203 N HA 0.223 4.963 4.740 -0.001 0.000 0.237 203 N C -1.130 174.078 175.510 -0.503 0.000 0.997 203 N CA -0.419 52.382 53.050 -0.415 0.000 0.918 203 N CB 0.283 38.641 38.487 -0.215 0.000 1.122 203 N HN 0.230 nan 8.380 nan 0.000 0.510 204 Y N 0.695 120.703 120.300 -0.487 0.000 2.480 204 Y HA 0.122 4.672 4.550 -0.001 0.000 0.338 204 Y C 1.209 176.636 175.900 -0.788 0.000 1.220 204 Y CA -0.046 57.594 58.100 -0.768 0.000 1.430 204 Y CB 0.823 38.684 38.460 -0.999 0.000 1.311 204 Y HN 0.359 nan 8.280 nan 0.000 0.575 205 Q N 4.184 123.500 119.800 -0.808 0.000 2.579 205 Q HA 0.241 4.580 4.340 -0.001 0.000 0.344 205 Q C -1.503 174.412 176.000 -0.142 0.000 0.997 205 Q CA -0.118 55.481 55.803 -0.340 0.000 0.991 205 Q CB -0.738 27.930 28.738 -0.117 0.000 1.279 205 Q HN 0.602 nan 8.270 nan 0.000 0.420 206 F N -4.314 115.702 119.950 0.111 0.000 2.944 206 F HA 0.476 5.003 4.527 -0.001 0.000 0.324 206 F C -3.087 172.814 175.800 0.167 0.000 1.151 206 F CA -2.956 55.102 58.000 0.097 0.000 0.883 206 F CB 0.090 39.126 39.000 0.060 0.000 1.341 206 F HN -0.260 nan 8.300 nan 0.000 0.456 207 P HA 0.204 nan 4.420 nan 0.000 0.264 207 P C -1.206 176.466 177.300 0.620 0.000 1.193 207 P CA 0.756 64.102 63.100 0.410 0.000 0.763 207 P CB 0.094 31.937 31.700 0.238 0.000 0.810 208 F N 4.033 124.170 119.950 0.312 0.000 2.828 208 F HA 0.415 4.941 4.527 -0.001 0.000 0.355 208 F C -0.464 175.398 175.800 0.104 0.000 1.200 208 F CA -0.735 57.379 58.000 0.189 0.000 1.062 208 F CB 1.212 40.280 39.000 0.114 0.000 1.351 208 F HN 0.016 nan 8.300 nan 0.000 0.504 209 K N 7.312 127.528 120.400 -0.305 0.000 2.345 209 K HA 0.716 5.036 4.320 -0.001 0.000 0.255 209 K C -1.322 174.867 176.600 -0.686 0.000 0.934 209 K CA -0.468 55.614 56.287 -0.341 0.000 0.801 209 K CB 1.400 33.766 32.500 -0.224 0.000 1.137 209 K HN 0.695 nan 8.250 nan 0.000 0.424 213 G N 0.539 109.416 108.800 0.129 0.000 2.461 213 G HA2 0.587 4.547 3.960 -0.001 0.000 0.323 213 G HA3 0.587 4.547 3.960 -0.001 0.000 0.323 213 G C 0.034 174.997 174.900 0.104 0.000 1.229 213 G CA -0.431 44.727 45.100 0.097 0.000 0.941 213 G HN 1.201 nan 8.290 nan 0.000 0.477 214 R N 1.224 121.701 120.500 -0.038 0.000 2.148 214 R HA -0.033 4.307 4.340 -0.001 0.000 0.227 214 R C 1.194 177.546 176.300 0.086 0.000 1.103 214 R CA 1.521 57.527 56.100 -0.158 0.000 0.983 214 R CB -0.290 29.860 30.300 -0.249 0.000 0.874 214 R HN 0.596 nan 8.270 nan 0.000 0.451 215 N N 0.426 119.176 118.700 0.082 0.000 2.295 215 N HA -0.004 4.735 4.740 -0.001 0.000 0.221 215 N C -0.915 174.698 175.510 0.171 0.000 1.129 215 N CA -0.041 53.066 53.050 0.095 0.000 0.836 215 N CB 0.331 38.818 38.487 -0.000 0.000 1.040 215 N HN 0.114 nan 8.380 nan 0.000 0.494 216 D N 1.944 122.469 120.400 0.209 0.000 2.374 216 D HA -0.039 4.601 4.640 -0.001 0.000 0.240 216 D C 1.005 177.390 176.300 0.142 0.000 1.229 216 D CA -0.122 54.005 54.000 0.212 0.000 0.895 216 D CB 0.661 41.611 40.800 0.251 0.000 1.046 216 D HN 0.284 nan 8.370 nan 0.000 0.498 217 Q N 3.107 122.972 119.800 0.108 0.000 2.451 217 Q HA -0.033 4.307 4.340 -0.001 0.000 0.206 217 Q C 0.739 176.724 176.000 -0.024 0.000 0.947 217 Q CA 0.491 56.322 55.803 0.047 0.000 0.937 217 Q CB 0.074 28.844 28.738 0.054 0.000 1.025 217 Q HN 0.323 nan 8.270 nan 0.000 0.511 218 V N 1.203 121.061 119.914 -0.094 0.000 2.341 218 V HA -0.098 4.022 4.120 -0.001 0.000 0.240 218 V C 2.235 178.253 176.094 -0.127 0.000 1.035 218 V CA 1.560 63.737 62.300 -0.204 0.000 1.033 218 V CB 0.122 31.555 31.823 -0.649 0.000 0.678 218 V HN 0.413 nan 8.190 nan 0.000 0.464 219 V N -2.854 117.004 119.914 -0.093 0.000 3.502 219 V HA 0.728 4.847 4.120 -0.001 0.000 0.288 219 V C 1.036 177.122 176.094 -0.014 0.000 1.461 219 V CA 0.486 62.767 62.300 -0.031 0.000 1.029 219 V CB -0.382 31.457 31.823 0.026 0.000 0.843 219 V HN 0.799 nan 8.190 nan 0.000 0.438 220 G N 2.044 110.856 108.800 0.020 0.000 2.564 220 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.273 220 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.273 220 G C 0.110 175.050 174.900 0.066 0.000 1.242 220 G CA 1.424 46.517 45.100 -0.011 0.000 0.951 220 G HN 1.598 nan 8.290 nan 0.000 0.564 221 Y N -3.082 117.243 120.300 0.040 0.000 2.491 221 Y HA 0.474 5.024 4.550 -0.001 0.000 0.276 221 Y C 2.406 178.328 175.900 0.037 0.000 1.041 221 Y CA 0.729 58.852 58.100 0.038 0.000 1.191 221 Y CB -0.238 38.243 38.460 0.034 0.000 1.365 221 Y HN 0.460 nan 8.280 nan 0.000 0.566 222 Q N 1.738 121.256 119.800 -0.472 0.000 2.049 222 Q HA -0.115 4.225 4.340 -0.001 0.000 0.198 222 Q C 1.360 177.338 176.000 -0.036 0.000 0.971 222 Q CA 2.063 57.756 55.803 -0.184 0.000 0.833 222 Q CB -0.042 28.553 28.738 -0.239 0.000 0.896 222 Q HN 0.688 nan 8.270 nan 0.000 0.434 223 E N 0.710 120.877 120.200 -0.056 0.000 2.153 223 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 223 E C 1.994 178.628 176.600 0.056 0.000 0.988 223 E CA 0.919 57.321 56.400 0.002 0.000 0.811 223 E CB -0.006 29.688 29.700 -0.011 0.000 0.746 223 E HN 0.297 nan 8.360 nan 0.000 0.466 224 Q N 0.759 120.599 119.800 0.066 0.000 2.119 224 Q HA -0.058 4.282 4.340 -0.001 0.000 0.201 224 Q C 2.168 178.245 176.000 0.128 0.000 0.972 224 Q CA 0.858 56.726 55.803 0.108 0.000 0.847 224 Q CB -0.149 28.644 28.738 0.092 0.000 0.903 224 Q HN 0.266 nan 8.270 nan 0.000 0.433 225 L N 0.436 121.736 121.223 0.128 0.000 2.046 225 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 225 L C 2.415 179.363 176.870 0.130 0.000 1.077 225 L CA 1.398 56.316 54.840 0.131 0.000 0.747 225 L CB -0.382 41.765 42.059 0.146 0.000 0.896 225 L HN 0.221 nan 8.230 nan 0.000 0.432 226 K N 0.207 120.684 120.400 0.128 0.000 2.057 226 K HA -0.249 4.071 4.320 -0.001 0.000 0.207 226 K C 2.163 178.901 176.600 0.229 0.000 1.049 226 K CA 1.385 57.772 56.287 0.168 0.000 0.931 226 K CB -0.142 32.436 32.500 0.130 0.000 0.714 226 K HN 0.052 nan 8.250 nan 0.000 0.440 227 L N 1.439 122.768 121.223 0.177 0.000 2.042 227 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 227 L C 2.024 179.024 176.870 0.217 0.000 1.076 227 L CA 1.541 56.492 54.840 0.186 0.000 0.749 227 L CB -0.350 41.850 42.059 0.234 0.000 0.893 227 L HN 0.289 nan 8.230 nan 0.000 0.432 228 I N -0.649 120.050 120.570 0.216 0.000 2.353 228 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 228 I C 2.235 178.438 176.117 0.142 0.000 1.119 228 I CA 0.998 62.424 61.300 0.209 0.000 1.417 228 I CB -1.414 36.689 38.000 0.172 0.000 1.078 228 I HN 0.398 nan 8.210 nan 0.000 0.421 229 N N 1.177 119.944 118.700 0.111 0.000 2.043 229 N HA -0.224 4.516 4.740 -0.001 0.000 0.193 229 N C 1.872 177.363 175.510 -0.032 0.000 1.037 229 N CA 1.620 54.682 53.050 0.020 0.000 0.851 229 N CB -0.302 38.170 38.487 -0.026 0.000 1.027 229 N HN 0.389 nan 8.380 nan 0.000 0.422 230 H N -1.066 118.012 119.070 0.013 0.000 2.567 230 H HA 0.071 4.626 4.556 -0.001 0.000 0.276 230 H C -0.080 175.222 175.328 -0.044 0.000 1.016 230 H CA 0.299 56.334 56.048 -0.022 0.000 1.186 230 H CB -0.291 29.447 29.762 -0.041 0.000 1.351 230 H HN 0.237 nan 8.280 nan 0.000 0.605 231 N N 0.673 119.420 118.700 0.080 0.000 2.425 231 N HA 0.032 4.771 4.740 -0.001 0.000 0.268 231 N C 0.643 176.179 175.510 0.042 0.000 0.991 231 N CA -0.220 52.849 53.050 0.031 0.000 0.931 231 N CB 1.316 39.845 38.487 0.071 0.000 1.130 231 N HN 0.163 nan 8.380 nan 0.000 0.493 232 E N 1.008 121.211 120.200 0.006 0.000 2.150 232 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 232 E C -0.025 176.603 176.600 0.047 0.000 0.985 232 E CA 0.854 57.262 56.400 0.014 0.000 0.814 232 E CB 0.136 29.831 29.700 -0.009 0.000 0.752 232 E HN 0.513 nan 8.360 nan 0.000 0.466 233 N N 0.643 119.387 118.700 0.073 0.000 2.338 233 N HA 0.097 4.837 4.740 -0.001 0.000 0.251 233 N C -0.174 175.454 175.510 0.198 0.000 1.199 233 N CA 0.033 53.156 53.050 0.122 0.000 0.879 233 N CB 1.293 39.856 38.487 0.128 0.000 1.159 233 N HN -0.032 nan 8.380 nan 0.000 0.514 234 G N 0.536 109.454 108.800 0.197 0.000 2.390 234 G HA2 0.384 4.344 3.960 -0.001 0.000 0.270 234 G HA3 0.384 4.344 3.960 -0.001 0.000 0.270 234 G C -0.259 174.749 174.900 0.180 0.000 1.211 234 G CA -0.194 45.061 45.100 0.259 0.000 0.842 234 G HN 0.122 nan 8.290 nan 0.000 0.519 235 E N 0.504 120.800 120.200 0.160 0.000 2.256 235 E HA 0.634 4.984 4.350 -0.001 0.000 0.267 235 E C -1.064 175.552 176.600 0.027 0.000 0.892 235 E CA -0.685 55.776 56.400 0.102 0.000 0.775 235 E CB 3.092 32.869 29.700 0.130 0.000 1.207 235 E HN 0.410 nan 8.360 nan 0.000 0.420 236 I N 1.191 121.768 120.570 0.012 0.000 2.802 236 I HA 0.381 4.551 4.170 -0.001 0.000 0.298 236 I C -1.781 174.297 176.117 -0.065 0.000 1.176 236 I CA -0.970 60.307 61.300 -0.038 0.000 1.025 236 I CB 2.028 40.035 38.000 0.012 0.000 1.243 236 I HN 0.298 nan 8.210 nan 0.000 0.424 237 V N 7.129 126.970 119.914 -0.121 0.000 2.447 237 V HA 0.438 4.557 4.120 -0.001 0.000 0.292 237 V C -1.021 175.032 176.094 -0.068 0.000 1.021 237 V CA -0.547 61.674 62.300 -0.132 0.000 0.850 237 V CB 1.524 33.166 31.823 -0.301 0.000 1.005 237 V HN 0.463 nan 8.190 nan 0.000 0.426 238 L N 7.169 128.370 121.223 -0.035 0.000 2.343 238 L HA 0.736 5.075 4.340 -0.001 0.000 0.278 238 L C -1.009 175.835 176.870 -0.043 0.000 0.996 238 L CA 0.009 54.828 54.840 -0.034 0.000 0.831 238 L CB 1.209 43.240 42.059 -0.046 0.000 1.232 238 L HN 0.551 nan 8.230 nan 0.000 0.413 239 L N 4.205 125.409 121.223 -0.032 0.000 2.341 239 L HA 0.593 4.932 4.340 -0.001 0.000 0.267 239 L C 0.074 176.920 176.870 -0.041 0.000 1.009 239 L CA -0.947 53.881 54.840 -0.021 0.000 0.819 239 L CB 1.822 43.891 42.059 0.016 0.000 1.323 239 L HN 0.564 nan 8.230 nan 0.000 0.425 240 N N 1.071 119.747 118.700 -0.040 0.000 2.354 240 N HA 0.215 4.955 4.740 -0.001 0.000 0.246 240 N C -0.044 175.455 175.510 -0.018 0.000 1.285 240 N CA -0.308 52.716 53.050 -0.044 0.000 0.925 240 N CB 0.392 38.855 38.487 -0.040 0.000 1.174 240 N HN 0.441 nan 8.380 nan 0.000 0.478 241 R N -1.542 118.943 120.500 -0.024 0.000 3.422 241 R HA -0.138 4.202 4.340 -0.001 0.000 0.267 241 R C -0.840 175.463 176.300 0.005 0.000 1.074 241 R CA 0.683 56.772 56.100 -0.018 0.000 0.718 241 R CB -2.088 28.207 30.300 -0.009 0.000 1.157 241 R HN 0.524 nan 8.270 nan 0.000 0.440 242 T N -1.488 113.075 114.554 0.015 0.000 3.172 242 T HA 0.585 4.935 4.350 -0.001 0.000 0.320 242 T C 0.325 175.076 174.700 0.085 0.000 1.085 242 T CA -0.197 61.934 62.100 0.052 0.000 1.052 242 T CB 2.085 70.984 68.868 0.053 0.000 1.107 242 T HN 0.347 nan 8.240 nan 0.000 0.458 243 G N 0.219 109.094 108.800 0.125 0.000 3.211 243 G HA2 0.382 4.342 3.960 -0.001 0.000 0.167 243 G HA3 0.382 4.342 3.960 -0.001 0.000 0.167 243 G C 0.419 175.460 174.900 0.234 0.000 1.212 243 G CA -0.222 44.996 45.100 0.196 0.000 0.928 243 G HN 0.705 nan 8.290 nan 0.000 0.607 244 H N -0.003 119.160 119.070 0.156 0.000 2.457 244 H HA 0.072 4.627 4.556 -0.001 0.000 0.294 244 H C 0.832 176.307 175.328 0.244 0.000 1.064 244 H CA 0.952 57.106 56.048 0.178 0.000 1.330 244 H CB 0.163 30.012 29.762 0.144 0.000 1.395 244 H HN 0.168 nan 8.280 nan 0.000 0.541 245 N N 1.366 120.176 118.700 0.185 0.000 3.259 245 N HA 0.057 4.797 4.740 -0.001 0.000 0.308 245 N C 0.010 175.547 175.510 0.046 0.000 1.334 245 N CA -0.038 53.068 53.050 0.094 0.000 1.202 245 N CB -0.313 38.280 38.487 0.177 0.000 1.485 245 N HN 0.406 nan 8.380 nan 0.000 0.549 249 D N 1.916 122.383 120.400 0.112 0.000 2.117 249 D HA -0.105 4.534 4.640 -0.001 0.000 0.197 249 D C 0.927 177.291 176.300 0.106 0.000 0.987 249 D CA 1.461 55.524 54.000 0.104 0.000 0.829 249 D CB 0.085 40.937 40.800 0.086 0.000 0.961 249 D HN 0.335 nan 8.370 nan 0.000 0.460 250 Q N 0.094 119.962 119.800 0.115 0.000 2.656 250 Q HA 0.177 4.517 4.340 -0.001 0.000 0.389 250 Q C 0.964 177.077 176.000 0.189 0.000 0.883 250 Q CA -0.198 55.687 55.803 0.137 0.000 1.056 250 Q CB 1.349 30.166 28.738 0.132 0.000 1.391 250 Q HN 0.226 nan 8.270 nan 0.000 0.399 251 R N 1.187 121.808 120.500 0.201 0.000 2.112 251 R HA -0.233 4.107 4.340 -0.001 0.000 0.242 251 R C 0.816 177.269 176.300 0.255 0.000 1.137 251 R CA 2.333 58.606 56.100 0.288 0.000 0.944 251 R CB 0.410 30.837 30.300 0.211 0.000 0.857 251 R HN 0.159 nan 8.270 nan 0.000 0.435 252 E N 0.164 120.472 120.200 0.180 0.000 2.072 252 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 252 E C 1.915 178.666 176.600 0.251 0.000 0.985 252 E CA 1.433 57.932 56.400 0.166 0.000 0.801 252 E CB -0.220 29.547 29.700 0.110 0.000 0.750 252 E HN 0.528 nan 8.360 nan 0.000 0.452 253 A N 0.595 123.575 122.820 0.266 0.000 1.972 253 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 253 A C 2.426 180.323 177.584 0.522 0.000 1.169 253 A CA 1.221 53.494 52.037 0.392 0.000 0.635 253 A CB -0.596 18.601 19.000 0.328 0.000 0.810 253 A HN 0.149 nan 8.150 nan 0.000 0.446 254 V N -0.103 120.079 119.914 0.447 0.000 2.307 254 V HA -0.152 3.967 4.120 -0.001 0.000 0.245 254 V C 2.851 179.255 176.094 0.518 0.000 1.045 254 V CA 1.844 64.465 62.300 0.534 0.000 1.024 254 V CB -1.563 30.529 31.823 0.449 0.000 0.651 254 V HN 0.583 nan 8.190 nan 0.000 0.449 255 G N -0.522 108.508 108.800 0.383 0.000 2.491 255 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.218 255 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.218 255 G C 1.587 176.666 174.900 0.299 0.000 1.180 255 G CA 1.293 46.551 45.100 0.264 0.000 0.774 255 G HN 0.476 nan 8.290 nan 0.000 0.562 256 F N 0.910 120.972 119.950 0.187 0.000 2.075 256 F HA -0.080 4.447 4.527 -0.001 0.000 0.297 256 F C 2.724 178.580 175.800 0.092 0.000 1.113 256 F CA 2.039 60.093 58.000 0.089 0.000 1.218 256 F CB -0.267 38.740 39.000 0.011 0.000 0.984 256 F HN 0.194 nan 8.300 nan 0.000 0.472 257 H N -1.457 117.837 119.070 0.373 0.000 2.457 257 H HA -0.138 4.417 4.556 -0.001 0.000 0.294 257 H C 2.083 177.631 175.328 0.367 0.000 1.064 257 H CA 1.643 57.913 56.048 0.370 0.000 1.330 257 H CB -0.588 29.503 29.762 0.549 0.000 1.395 257 H HN 0.386 nan 8.280 nan 0.000 0.541 258 F N 1.989 122.046 119.950 0.179 0.000 2.163 258 F HA -0.109 4.417 4.527 -0.001 0.000 0.297 258 F C 1.769 177.558 175.800 -0.018 0.000 1.094 258 F CA 0.947 58.822 58.000 -0.208 0.000 1.290 258 F CB 0.036 38.872 39.000 -0.274 0.000 1.017 258 F HN -0.054 nan 8.300 nan 0.000 0.483 259 D N 0.233 120.644 120.400 0.018 0.000 2.178 259 D HA -0.158 4.482 4.640 -0.001 0.000 0.201 259 D C 2.224 178.425 176.300 -0.166 0.000 0.980 259 D CA 0.944 54.882 54.000 -0.103 0.000 0.842 259 D CB -0.409 40.344 40.800 -0.077 0.000 0.948 259 D HN 0.251 nan 8.370 nan 0.000 0.472 260 L N -0.256 120.855 121.223 -0.186 0.000 2.109 260 L HA -0.024 4.316 4.340 -0.001 0.000 0.207 260 L C 1.990 178.862 176.870 0.003 0.000 1.086 260 L CA 1.065 55.815 54.840 -0.150 0.000 0.760 260 L CB -0.664 41.293 42.059 -0.170 0.000 0.910 260 L HN -0.040 nan 8.230 nan 0.000 0.437 261 F N -0.393 119.511 119.950 -0.076 0.000 2.102 261 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 261 F C 2.112 177.797 175.800 -0.191 0.000 1.105 261 F CA 1.749 59.712 58.000 -0.060 0.000 1.239 261 F CB -0.311 38.701 39.000 0.021 0.000 0.991 261 F HN 0.001 nan 8.300 nan 0.000 0.474 262 L N -0.025 120.994 121.223 -0.339 0.000 2.046 262 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 262 L C 2.127 178.862 176.870 -0.225 0.000 1.077 262 L CA 1.587 56.183 54.840 -0.407 0.000 0.747 262 L CB -0.957 40.861 42.059 -0.402 0.000 0.896 262 L HN 0.090 nan 8.230 nan 0.000 0.432 263 D N 0.165 120.472 120.400 -0.154 0.000 2.116 263 D HA -0.221 4.419 4.640 -0.001 0.000 0.193 263 D C 2.139 178.375 176.300 -0.108 0.000 0.998 263 D CA 1.259 55.200 54.000 -0.099 0.000 0.836 263 D CB -0.029 40.723 40.800 -0.080 0.000 0.951 263 D HN 0.318 nan 8.370 nan 0.000 0.449 264 E N -0.436 119.681 120.200 -0.139 0.000 2.097 264 E HA -0.171 4.179 4.350 -0.001 0.000 0.196 264 E C 2.167 178.673 176.600 -0.157 0.000 1.000 264 E CA 0.707 57.031 56.400 -0.127 0.000 0.804 264 E CB -0.080 29.532 29.700 -0.147 0.000 0.740 264 E HN 0.333 nan 8.360 nan 0.000 0.454 265 L N 0.481 121.553 121.223 -0.251 0.000 2.270 265 L HA -0.015 4.325 4.340 -0.001 0.000 0.210 265 L C 1.374 178.173 176.870 -0.118 0.000 1.104 265 L CA -0.147 54.561 54.840 -0.220 0.000 0.804 265 L CB -0.266 41.590 42.059 -0.338 0.000 0.937 265 L HN 0.066 nan 8.230 nan 0.000 0.450 266 N N 0.000 118.647 118.700 -0.088 0.000 1.763 266 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 266 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 266 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 266 N HN 0.000 nan 8.380 nan 0.000 0.667