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 1ckp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.049 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.124 0.000 1.302 2 E N 0.052 120.236 120.200 -0.026 0.000 2.526 2 E HA 0.023 4.372 4.350 -0.002 0.000 0.198 2 E C 0.033 176.568 176.600 -0.109 0.000 1.091 2 E CA 0.962 57.331 56.400 -0.052 0.000 0.880 2 E CB -0.891 28.779 29.700 -0.050 0.000 0.873 2 E HN 0.763 nan 8.360 nan 0.000 0.527 3 N N -0.267 118.318 118.700 -0.193 0.000 2.398 3 N HA 0.121 4.860 4.740 -0.002 0.000 0.188 3 N C -0.921 174.129 175.510 -0.766 0.000 1.122 3 N CA 0.125 52.906 53.050 -0.448 0.000 0.866 3 N CB 0.093 38.246 38.487 -0.556 0.000 0.970 3 N HN 0.025 nan 8.380 nan 0.000 0.462 4 F N 0.091 119.983 119.950 -0.098 0.000 2.532 4 F HA 0.401 4.927 4.527 -0.002 0.000 0.321 4 F C 0.055 175.795 175.800 -0.100 0.000 1.089 4 F CA -1.124 56.817 58.000 -0.097 0.000 0.926 4 F CB 1.764 40.693 39.000 -0.117 0.000 1.168 4 F HN -0.255 nan 8.300 nan 0.000 0.459 5 Q N 3.225 123.079 119.800 0.091 0.000 2.425 5 Q HA 0.292 4.630 4.340 -0.002 0.000 0.254 5 Q C -1.061 174.954 176.000 0.024 0.000 1.032 5 Q CA -0.554 55.261 55.803 0.020 0.000 0.798 5 Q CB 0.819 29.552 28.738 -0.009 0.000 1.210 5 Q HN 0.436 nan 8.270 nan 0.000 0.491 6 K N 3.159 123.545 120.400 -0.024 0.000 2.395 6 K HA 0.021 4.340 4.320 -0.002 0.000 0.283 6 K C 0.516 177.115 176.600 -0.002 0.000 1.068 6 K CA -0.098 56.161 56.287 -0.047 0.000 1.039 6 K CB 0.721 33.091 32.500 -0.217 0.000 0.924 6 K HN 0.463 nan 8.250 nan 0.000 0.468 7 V N 2.733 122.661 119.914 0.023 0.000 2.407 7 V HA -0.175 3.944 4.120 -0.002 0.000 0.245 7 V C 0.649 176.773 176.094 0.049 0.000 1.041 7 V CA 1.404 63.711 62.300 0.012 0.000 1.040 7 V CB -0.783 31.017 31.823 -0.037 0.000 0.671 7 V HN 0.994 nan 8.190 nan 0.000 0.455 8 E N -1.269 119.000 120.200 0.114 0.000 2.382 8 E HA 0.243 4.592 4.350 -0.002 0.000 0.280 8 E C -0.938 175.810 176.600 0.248 0.000 1.161 8 E CA -0.870 55.627 56.400 0.162 0.000 0.905 8 E CB 0.899 30.652 29.700 0.089 0.000 1.268 8 E HN 0.044 nan 8.360 nan 0.000 0.426 9 K N 2.166 122.678 120.400 0.188 0.000 2.276 9 K HA 0.202 4.521 4.320 -0.002 0.000 0.285 9 K C 0.499 177.057 176.600 -0.070 0.000 1.062 9 K CA -0.553 55.687 56.287 -0.079 0.000 0.918 9 K CB 0.512 32.921 32.500 -0.152 0.000 1.055 9 K HN 0.491 nan 8.250 nan 0.000 0.477 10 I N 2.634 123.148 120.570 -0.094 0.000 2.235 10 I HA 0.056 4.225 4.170 -0.002 0.000 0.241 10 I C 1.324 177.399 176.117 -0.071 0.000 1.085 10 I CA 1.322 62.608 61.300 -0.023 0.000 1.378 10 I CB -1.211 36.801 38.000 0.020 0.000 1.076 10 I HN 0.920 nan 8.210 nan 0.000 0.415 11 G N 0.138 108.855 108.800 -0.138 0.000 2.323 11 G HA2 0.119 4.078 3.960 -0.002 0.000 0.291 11 G HA3 0.119 4.078 3.960 -0.002 0.000 0.291 11 G C -1.369 173.443 174.900 -0.146 0.000 1.278 11 G CA -0.651 44.373 45.100 -0.125 0.000 0.860 11 G HN -0.040 nan 8.290 nan 0.000 0.504 12 E N 0.522 120.655 120.200 -0.113 0.000 2.130 12 E HA 0.507 4.855 4.350 -0.002 0.000 0.284 12 E C 0.705 177.243 176.600 -0.102 0.000 1.018 12 E CA 0.023 56.359 56.400 -0.106 0.000 0.817 12 E CB 1.253 30.899 29.700 -0.091 0.000 1.078 12 E HN 0.792 nan 8.360 nan 0.000 0.396 13 G N 1.114 109.858 108.800 -0.094 0.000 2.543 13 G HA2 0.177 4.136 3.960 -0.002 0.000 0.290 13 G HA3 0.177 4.136 3.960 -0.002 0.000 0.290 13 G C 1.085 175.896 174.900 -0.149 0.000 1.310 13 G CA -0.003 45.041 45.100 -0.092 0.000 1.025 13 G HN 0.444 nan 8.290 nan 0.000 0.502 14 T N -2.618 111.799 114.554 -0.229 0.000 2.867 14 T HA -0.124 4.224 4.350 -0.002 0.000 0.268 14 T C 1.339 175.664 174.700 -0.626 0.000 1.057 14 T CA 1.352 63.168 62.100 -0.473 0.000 1.136 14 T CB -0.292 68.168 68.868 -0.678 0.000 0.874 14 T HN 0.410 nan 8.240 nan 0.000 0.466 15 Y N 1.779 122.037 120.300 -0.070 0.000 2.555 15 Y HA 0.603 5.152 4.550 -0.002 0.000 0.259 15 Y C 1.328 177.136 175.900 -0.153 0.000 1.179 15 Y CA -0.482 57.532 58.100 -0.143 0.000 1.230 15 Y CB 0.507 38.830 38.460 -0.227 0.000 1.146 15 Y HN 0.618 nan 8.280 nan 0.000 0.526 16 G N -0.684 108.102 108.800 -0.024 0.000 2.369 16 G HA2 0.155 4.114 3.960 -0.002 0.000 0.293 16 G HA3 0.155 4.114 3.960 -0.002 0.000 0.293 16 G C -1.815 173.067 174.900 -0.030 0.000 1.301 16 G CA -0.748 44.337 45.100 -0.026 0.000 0.913 16 G HN -0.031 nan 8.290 nan 0.000 0.540 17 V N -0.362 119.538 119.914 -0.023 0.000 2.686 17 V HA 0.620 4.739 4.120 -0.002 0.000 0.295 17 V C 0.150 176.186 176.094 -0.097 0.000 1.055 17 V CA -0.260 61.979 62.300 -0.102 0.000 1.050 17 V CB 1.259 33.007 31.823 -0.124 0.000 0.984 17 V HN 0.980 nan 8.190 nan 0.000 0.482 18 V N 7.512 127.303 119.914 -0.206 0.000 2.448 18 V HA 0.492 4.610 4.120 -0.002 0.000 0.295 18 V C -0.947 175.003 176.094 -0.239 0.000 1.025 18 V CA -0.554 61.686 62.300 -0.099 0.000 0.859 18 V CB 1.301 33.104 31.823 -0.034 0.000 0.988 18 V HN 0.835 nan 8.190 nan 0.000 0.431 19 Y N 2.490 122.835 120.300 0.075 0.000 2.468 19 Y HA 0.498 5.047 4.550 -0.002 0.000 0.342 19 Y C 0.309 176.245 175.900 0.060 0.000 1.021 19 Y CA -0.868 57.266 58.100 0.058 0.000 1.079 19 Y CB 1.833 40.316 38.460 0.037 0.000 1.226 19 Y HN 0.494 nan 8.280 nan 0.000 0.460 20 K N 2.161 122.680 120.400 0.199 0.000 2.258 20 K HA 0.768 5.087 4.320 -0.002 0.000 0.284 20 K C -1.018 175.599 176.600 0.028 0.000 1.051 20 K CA -0.191 56.119 56.287 0.039 0.000 0.923 20 K CB 0.435 32.866 32.500 -0.116 0.000 1.046 20 K HN 0.806 nan 8.250 nan 0.000 0.474 21 A N 3.939 126.760 122.820 0.001 0.000 2.479 21 A HA 0.631 4.950 4.320 -0.002 0.000 0.296 21 A C -1.322 176.299 177.584 0.061 0.000 1.121 21 A CA -0.973 51.096 52.037 0.054 0.000 0.743 21 A CB 1.356 20.411 19.000 0.092 0.000 1.323 21 A HN 0.871 nan 8.150 nan 0.000 0.415 22 R N 1.321 121.885 120.500 0.107 0.000 2.480 22 R HA 0.328 4.667 4.340 -0.002 0.000 0.306 22 R C -1.066 175.287 176.300 0.087 0.000 0.958 22 R CA -0.547 55.593 56.100 0.068 0.000 0.861 22 R CB 1.036 31.336 30.300 0.001 0.000 1.171 22 R HN 0.684 nan 8.270 nan 0.000 0.445 23 N N 4.052 122.781 118.700 0.047 0.000 2.406 23 N HA -0.013 4.726 4.740 -0.002 0.000 0.269 23 N C -0.016 175.370 175.510 -0.205 0.000 1.210 23 N CA 0.341 53.268 53.050 -0.205 0.000 0.966 23 N CB 0.786 39.202 38.487 -0.117 0.000 1.293 23 N HN 0.712 nan 8.380 nan 0.000 0.491 24 K N 1.840 122.094 120.400 -0.244 0.000 2.189 24 K HA -0.229 4.090 4.320 -0.002 0.000 0.207 24 K C 1.514 178.025 176.600 -0.148 0.000 1.046 24 K CA 1.236 57.425 56.287 -0.163 0.000 0.928 24 K CB 0.071 32.473 32.500 -0.163 0.000 0.720 24 K HN 0.400 nan 8.250 nan 0.000 0.458 25 L N 0.659 121.765 121.223 -0.194 0.000 1.971 25 L HA -0.127 4.211 4.340 -0.002 0.000 0.208 25 L C 2.396 179.206 176.870 -0.099 0.000 1.083 25 L CA 2.354 57.109 54.840 -0.142 0.000 0.753 25 L CB -1.102 40.859 42.059 -0.164 0.000 0.893 25 L HN 0.276 nan 8.230 nan 0.000 0.436 26 T N -2.947 111.548 114.554 -0.097 0.000 3.118 26 T HA 0.182 4.531 4.350 -0.002 0.000 0.260 26 T C 1.517 176.196 174.700 -0.036 0.000 1.139 26 T CA 0.613 62.681 62.100 -0.053 0.000 1.085 26 T CB -0.549 68.299 68.868 -0.033 0.000 0.934 26 T HN 0.822 nan 8.240 nan 0.000 0.518 27 G N 2.093 110.864 108.800 -0.048 0.000 2.189 27 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.267 27 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.267 27 G C -0.077 174.820 174.900 -0.005 0.000 0.975 27 G CA 0.424 45.507 45.100 -0.028 0.000 0.644 27 G HN 1.071 nan 8.290 nan 0.000 0.537 28 E N 0.254 120.461 120.200 0.011 0.000 2.392 28 E HA 0.418 4.767 4.350 -0.002 0.000 0.264 28 E C -0.057 176.572 176.600 0.049 0.000 1.024 28 E CA -0.576 55.847 56.400 0.039 0.000 0.903 28 E CB 1.469 31.205 29.700 0.060 0.000 0.963 28 E HN 0.166 nan 8.360 nan 0.000 0.432 29 V N 4.549 124.480 119.914 0.028 0.000 2.432 29 V HA 0.249 4.368 4.120 -0.002 0.000 0.271 29 V C 0.450 176.560 176.094 0.027 0.000 1.046 29 V CA -0.269 62.010 62.300 -0.035 0.000 0.945 29 V CB 0.609 32.353 31.823 -0.132 0.000 0.992 29 V HN 0.640 nan 8.190 nan 0.000 0.471 30 V N 2.603 122.544 119.914 0.045 0.000 3.156 30 V HA 1.037 5.156 4.120 -0.002 0.000 0.311 30 V C -0.220 175.970 176.094 0.161 0.000 1.208 30 V CA -1.026 61.359 62.300 0.141 0.000 1.063 30 V CB 2.125 34.031 31.823 0.137 0.000 1.098 30 V HN 0.928 nan 8.190 nan 0.000 0.452 31 A N 1.574 124.542 122.820 0.246 0.000 2.291 31 A HA 0.824 5.143 4.320 -0.002 0.000 0.311 31 A C -1.060 176.650 177.584 0.210 0.000 1.224 31 A CA -0.423 51.782 52.037 0.281 0.000 0.821 31 A CB 0.724 19.923 19.000 0.332 0.000 1.172 31 A HN 0.940 nan 8.150 nan 0.000 0.494 32 L N 2.332 123.641 121.223 0.144 0.000 2.264 32 L HA 0.427 4.766 4.340 -0.002 0.000 0.289 32 L C 0.313 177.317 176.870 0.222 0.000 1.044 32 L CA 0.171 55.067 54.840 0.093 0.000 0.807 32 L CB 1.258 43.305 42.059 -0.019 0.000 1.192 32 L HN 0.680 nan 8.230 nan 0.000 0.425 33 K N 4.532 125.082 120.400 0.250 0.000 2.367 33 K HA 0.273 4.592 4.320 -0.002 0.000 0.263 33 K C -0.499 176.221 176.600 0.200 0.000 1.000 33 K CA -0.649 55.783 56.287 0.241 0.000 0.891 33 K CB 0.717 33.409 32.500 0.320 0.000 1.117 33 K HN 0.404 nan 8.250 nan 0.000 0.443 34 K N 7.033 127.543 120.400 0.184 0.000 2.219 34 K HA 0.132 4.450 4.320 -0.002 0.000 0.280 34 K C 0.247 176.802 176.600 -0.074 0.000 1.104 34 K CA -0.579 55.740 56.287 0.054 0.000 0.925 34 K CB 0.286 32.895 32.500 0.180 0.000 1.261 34 K HN 0.514 nan 8.250 nan 0.000 0.445 45 P HA 0.133 nan 4.420 nan 0.000 0.264 45 P C 1.092 178.407 177.300 0.026 0.000 1.183 45 P CA 1.016 64.145 63.100 0.048 0.000 0.763 45 P CB 1.335 33.065 31.700 0.049 0.000 0.807 46 S N 1.482 117.201 115.700 0.032 0.000 2.442 46 S HA -0.144 4.324 4.470 -0.002 0.000 0.236 46 S C 1.842 176.439 174.600 -0.005 0.000 1.007 46 S CA 1.737 59.949 58.200 0.021 0.000 0.965 46 S CB -0.813 62.406 63.200 0.032 0.000 0.773 46 S HN 0.647 nan 8.310 nan 0.000 0.504 47 T N 0.657 115.206 114.554 -0.009 0.000 2.857 47 T HA 0.190 4.539 4.350 -0.002 0.000 0.266 47 T C 1.863 176.524 174.700 -0.064 0.000 1.048 47 T CA 1.335 63.418 62.100 -0.028 0.000 1.139 47 T CB -0.740 68.116 68.868 -0.020 0.000 0.874 47 T HN 0.580 nan 8.240 nan 0.000 0.455 48 A N 1.210 123.989 122.820 -0.068 0.000 2.014 48 A HA 0.127 4.445 4.320 -0.002 0.000 0.218 48 A C 2.186 179.693 177.584 -0.128 0.000 1.163 48 A CA 0.806 52.758 52.037 -0.141 0.000 0.652 48 A CB -0.484 18.496 19.000 -0.034 0.000 0.808 48 A HN 0.534 nan 8.150 nan 0.000 0.449 49 I N -0.050 120.471 120.570 -0.082 0.000 2.202 49 I HA -0.178 3.991 4.170 -0.002 0.000 0.242 49 I C 2.520 178.601 176.117 -0.060 0.000 1.091 49 I CA 1.396 62.649 61.300 -0.078 0.000 1.368 49 I CB -1.205 36.760 38.000 -0.057 0.000 1.058 49 I HN 0.372 nan 8.210 nan 0.000 0.410 50 R N 0.287 120.757 120.500 -0.050 0.000 2.090 50 R HA -0.172 4.167 4.340 -0.002 0.000 0.228 50 R C 2.147 178.411 176.300 -0.060 0.000 1.110 50 R CA 0.938 57.013 56.100 -0.041 0.000 0.973 50 R CB -0.239 30.044 30.300 -0.030 0.000 0.869 50 R HN 0.219 nan 8.270 nan 0.000 0.440 51 E N 1.627 121.772 120.200 -0.091 0.000 2.085 51 E HA -0.171 4.177 4.350 -0.002 0.000 0.194 51 E C 1.787 178.311 176.600 -0.126 0.000 0.994 51 E CA 1.396 57.724 56.400 -0.120 0.000 0.801 51 E CB -0.114 29.476 29.700 -0.184 0.000 0.743 51 E HN 0.510 nan 8.360 nan 0.000 0.453 52 I N -2.467 118.018 120.570 -0.141 0.000 3.251 52 I HA 0.073 4.242 4.170 -0.002 0.000 0.277 52 I C 1.832 177.917 176.117 -0.053 0.000 1.268 52 I CA 0.546 61.785 61.300 -0.101 0.000 1.449 52 I CB 0.031 37.980 38.000 -0.086 0.000 1.083 52 I HN -0.127 nan 8.210 nan 0.000 0.464 53 S N 1.831 117.502 115.700 -0.049 0.000 2.387 53 S HA 0.120 4.589 4.470 -0.002 0.000 0.226 53 S C 1.956 176.542 174.600 -0.025 0.000 1.026 53 S CA 1.007 59.189 58.200 -0.030 0.000 0.972 53 S CB -0.267 62.920 63.200 -0.022 0.000 0.814 53 S HN 0.445 nan 8.310 nan 0.000 0.477 54 L N 1.109 122.314 121.223 -0.031 0.000 2.201 54 L HA -0.012 4.327 4.340 -0.002 0.000 0.212 54 L C 1.917 178.775 176.870 -0.021 0.000 1.105 54 L CA 0.746 55.571 54.840 -0.025 0.000 0.775 54 L CB -0.535 41.507 42.059 -0.029 0.000 0.913 54 L HN 0.282 nan 8.230 nan 0.000 0.440 55 L N -0.416 120.797 121.223 -0.017 0.000 2.291 55 L HA -0.149 4.190 4.340 -0.002 0.000 0.214 55 L C 2.461 179.341 176.870 0.018 0.000 1.120 55 L CA 0.956 55.801 54.840 0.008 0.000 0.799 55 L CB -0.427 41.649 42.059 0.029 0.000 0.925 55 L HN 0.229 nan 8.230 nan 0.000 0.446 56 K N -0.044 120.356 120.400 0.000 0.000 2.211 56 K HA -0.126 4.192 4.320 -0.002 0.000 0.203 56 K C 1.706 178.309 176.600 0.005 0.000 1.050 56 K CA 0.830 57.117 56.287 -0.001 0.000 0.945 56 K CB 0.031 32.523 32.500 -0.014 0.000 0.732 56 K HN 0.332 nan 8.250 nan 0.000 0.451 57 E N 0.678 120.878 120.200 -0.001 0.000 2.299 57 E HA -0.082 4.266 4.350 -0.002 0.000 0.193 57 E C 0.695 177.300 176.600 0.008 0.000 0.998 57 E CA 0.239 56.638 56.400 -0.001 0.000 0.851 57 E CB -0.095 29.598 29.700 -0.012 0.000 0.795 57 E HN 0.098 nan 8.360 nan 0.000 0.492 58 L N 3.006 124.236 121.223 0.012 0.000 2.376 58 L HA 0.070 4.409 4.340 -0.002 0.000 0.250 58 L C -0.842 176.113 176.870 0.142 0.000 1.335 58 L CA 0.268 55.153 54.840 0.075 0.000 1.214 58 L CB -1.040 41.023 42.059 0.006 0.000 1.395 58 L HN -0.141 nan 8.230 nan 0.000 0.424 59 N N 1.928 120.681 118.700 0.088 0.000 2.421 59 N HA 0.524 5.263 4.740 -0.002 0.000 0.285 59 N C -1.173 174.114 175.510 -0.371 0.000 1.027 59 N CA -0.647 52.360 53.050 -0.072 0.000 0.918 59 N CB 0.946 39.398 38.487 -0.058 0.000 1.152 59 N HN 0.464 nan 8.380 nan 0.000 0.485 60 H N 0.955 119.735 119.070 -0.483 0.000 3.079 60 H HA 0.217 4.772 4.556 -0.002 0.000 0.356 60 H C -2.213 172.923 175.328 -0.321 0.000 1.221 60 H CA -1.504 54.156 56.048 -0.646 0.000 1.185 60 H CB 1.994 31.149 29.762 -1.012 0.000 1.882 60 H HN 0.321 nan 8.280 nan 0.000 0.543 61 P HA -0.085 nan 4.420 nan 0.000 0.226 61 P C -0.263 177.008 177.300 -0.048 0.000 1.146 61 P CA 1.127 64.089 63.100 -0.231 0.000 0.773 61 P CB 0.263 31.784 31.700 -0.298 0.000 0.772 62 N N -0.754 118.048 118.700 0.169 0.000 2.238 62 N HA 0.239 4.977 4.740 -0.002 0.000 0.222 62 N C 0.020 175.570 175.510 0.068 0.000 1.133 62 N CA -0.133 52.991 53.050 0.123 0.000 0.854 62 N CB 0.329 38.893 38.487 0.129 0.000 1.041 62 N HN 0.151 nan 8.380 nan 0.000 0.510 63 I N 0.990 121.594 120.570 0.057 0.000 2.436 63 I HA 0.244 4.412 4.170 -0.002 0.000 0.289 63 I C -0.222 175.931 176.117 0.061 0.000 1.010 63 I CA -1.140 60.191 61.300 0.051 0.000 1.098 63 I CB 2.223 40.222 38.000 -0.002 0.000 1.266 63 I HN -0.241 nan 8.210 nan 0.000 0.434 64 V N 6.413 126.373 119.914 0.075 0.000 2.475 64 V HA -0.073 4.046 4.120 -0.002 0.000 0.292 64 V C 0.776 176.983 176.094 0.188 0.000 1.003 64 V CA 0.065 62.414 62.300 0.081 0.000 1.120 64 V CB 0.064 31.883 31.823 -0.008 0.000 0.937 64 V HN 0.675 nan 8.190 nan 0.000 0.476 65 K N 4.640 125.139 120.400 0.165 0.000 2.447 65 K HA 0.101 4.420 4.320 -0.002 0.000 0.281 65 K C -0.356 176.398 176.600 0.257 0.000 1.031 65 K CA -0.571 55.815 56.287 0.166 0.000 1.019 65 K CB 0.355 32.908 32.500 0.089 0.000 0.918 65 K HN 0.528 nan 8.250 nan 0.000 0.476 66 L N 7.300 128.624 121.223 0.168 0.000 2.282 66 L HA 0.146 4.484 4.340 -0.002 0.000 0.287 66 L C 0.419 177.228 176.870 -0.103 0.000 1.075 66 L CA 0.265 55.050 54.840 -0.091 0.000 0.839 66 L CB 0.395 42.401 42.059 -0.088 0.000 1.219 66 L HN 0.832 nan 8.230 nan 0.000 0.434 67 L N 2.837 123.992 121.223 -0.113 0.000 2.005 67 L HA 0.098 4.436 4.340 -0.002 0.000 0.207 67 L C 0.402 177.238 176.870 -0.057 0.000 1.072 67 L CA 0.980 55.794 54.840 -0.044 0.000 0.744 67 L CB -0.182 41.880 42.059 0.005 0.000 0.895 67 L HN 0.616 nan 8.230 nan 0.000 0.433 68 D N -1.952 118.382 120.400 -0.111 0.000 2.609 68 D HA 0.416 5.055 4.640 -0.002 0.000 0.239 68 D C -1.396 174.839 176.300 -0.107 0.000 1.229 68 D CA -0.280 53.680 54.000 -0.066 0.000 0.808 68 D CB 3.621 44.432 40.800 0.017 0.000 1.448 68 D HN -0.336 nan 8.370 nan 0.000 0.433 69 V N 1.753 121.642 119.914 -0.041 0.000 2.540 69 V HA 0.532 4.651 4.120 -0.002 0.000 0.302 69 V C -0.178 175.951 176.094 0.059 0.000 1.035 69 V CA -0.593 61.697 62.300 -0.016 0.000 0.873 69 V CB 1.843 33.657 31.823 -0.016 0.000 0.992 69 V HN 0.376 nan 8.190 nan 0.000 0.428 70 I N 4.161 124.803 120.570 0.120 0.000 2.439 70 I HA 0.416 4.585 4.170 -0.002 0.000 0.283 70 I C -0.461 175.832 176.117 0.293 0.000 1.023 70 I CA -0.322 61.096 61.300 0.196 0.000 1.100 70 I CB 1.321 39.444 38.000 0.205 0.000 1.238 70 I HN 0.670 nan 8.210 nan 0.000 0.445 71 H N 5.718 124.857 119.070 0.114 0.000 2.459 71 H HA 0.614 5.169 4.556 -0.002 0.000 0.332 71 H C -1.082 174.306 175.328 0.100 0.000 1.094 71 H CA -0.449 55.652 56.048 0.089 0.000 1.224 71 H CB 1.385 31.179 29.762 0.053 0.000 1.449 71 H HN 0.633 nan 8.280 nan 0.000 0.484 72 T N 2.949 117.527 114.554 0.040 0.000 3.548 72 T HA 0.028 4.376 4.350 -0.002 0.000 0.329 72 T C -0.815 173.846 174.700 -0.065 0.000 0.960 72 T CA -1.120 60.961 62.100 -0.031 0.000 1.041 72 T CB 1.212 70.145 68.868 0.110 0.000 1.065 72 T HN 0.825 nan 8.240 nan 0.000 0.459 73 E N 2.443 122.545 120.200 -0.163 0.000 2.452 73 E HA -0.344 4.005 4.350 -0.002 0.000 0.155 73 E C 0.196 176.766 176.600 -0.050 0.000 1.746 73 E CA 1.159 57.500 56.400 -0.099 0.000 0.636 73 E CB -2.201 27.478 29.700 -0.034 0.000 1.069 73 E HN 0.918 nan 8.360 nan 0.000 0.335 74 N N -0.470 118.204 118.700 -0.044 0.000 2.922 74 N HA -0.185 4.554 4.740 -0.002 0.000 0.231 74 N C -0.765 174.785 175.510 0.066 0.000 0.889 74 N CA 2.126 55.216 53.050 0.067 0.000 1.027 74 N CB -0.368 38.135 38.487 0.027 0.000 1.059 74 N HN 0.585 nan 8.380 nan 0.000 0.613 75 K N 0.639 121.054 120.400 0.025 0.000 2.258 75 K HA 0.399 4.718 4.320 -0.002 0.000 0.284 75 K C -0.370 176.185 176.600 -0.074 0.000 1.051 75 K CA -0.501 55.721 56.287 -0.109 0.000 0.923 75 K CB 1.369 33.819 32.500 -0.083 0.000 1.046 75 K HN 0.200 nan 8.250 nan 0.000 0.474 76 L N 4.196 125.248 121.223 -0.286 0.000 2.349 76 L HA 0.381 4.720 4.340 -0.002 0.000 0.278 76 L C -1.649 175.001 176.870 -0.367 0.000 0.996 76 L CA -0.575 54.155 54.840 -0.184 0.000 0.825 76 L CB 0.787 42.751 42.059 -0.158 0.000 1.243 76 L HN 0.420 nan 8.230 nan 0.000 0.412 77 Y N 5.257 125.572 120.300 0.026 0.000 2.364 77 Y HA 0.617 5.165 4.550 -0.002 0.000 0.340 77 Y C -0.534 175.329 175.900 -0.061 0.000 0.975 77 Y CA -0.764 57.326 58.100 -0.016 0.000 1.089 77 Y CB 1.669 40.103 38.460 -0.043 0.000 1.192 77 Y HN 0.352 nan 8.280 nan 0.000 0.454 78 L N 4.515 125.780 121.223 0.070 0.000 2.298 78 L HA 0.548 4.887 4.340 -0.002 0.000 0.284 78 L C -0.872 175.842 176.870 -0.260 0.000 1.013 78 L CA -1.045 53.709 54.840 -0.144 0.000 0.824 78 L CB 1.277 43.289 42.059 -0.078 0.000 1.221 78 L HN 0.355 nan 8.230 nan 0.000 0.418 79 V N 3.922 123.614 119.914 -0.370 0.000 2.385 79 V HA 0.383 4.501 4.120 -0.002 0.000 0.269 79 V C -0.215 175.650 176.094 -0.383 0.000 1.043 79 V CA -0.122 62.003 62.300 -0.292 0.000 0.906 79 V CB 0.763 32.456 31.823 -0.216 0.000 0.995 79 V HN 0.374 nan 8.190 nan 0.000 0.467 80 F N 2.162 122.129 119.950 0.028 0.000 2.575 80 F HA 0.504 5.030 4.527 -0.002 0.000 0.330 80 F C 0.656 176.501 175.800 0.074 0.000 1.056 80 F CA -1.170 56.862 58.000 0.052 0.000 0.964 80 F CB 1.391 40.423 39.000 0.054 0.000 1.258 80 F HN 0.611 nan 8.300 nan 0.000 0.484 81 E N 0.745 121.122 120.200 0.294 0.000 2.398 81 E HA 0.186 4.535 4.350 -0.002 0.000 0.263 81 E C -1.277 175.455 176.600 0.219 0.000 1.046 81 E CA -0.371 56.153 56.400 0.207 0.000 0.908 81 E CB 0.837 30.623 29.700 0.144 0.000 0.963 81 E HN 0.456 nan 8.360 nan 0.000 0.431 82 F N 2.964 122.936 119.950 0.038 0.000 2.408 82 F HA 0.414 4.940 4.527 -0.002 0.000 0.344 82 F C -1.348 174.406 175.800 -0.077 0.000 1.112 82 F CA -0.815 57.166 58.000 -0.032 0.000 1.096 82 F CB 0.664 39.619 39.000 -0.075 0.000 1.129 82 F HN 0.387 nan 8.300 nan 0.000 0.486 83 L N 5.945 126.641 121.223 -0.877 0.000 2.362 83 L HA 0.326 4.665 4.340 -0.002 0.000 0.271 83 L C 0.357 176.581 176.870 -1.077 0.000 1.002 83 L CA -0.465 53.988 54.840 -0.645 0.000 0.818 83 L CB 1.851 43.715 42.059 -0.326 0.000 1.298 83 L HN 0.632 nan 8.230 nan 0.000 0.420 84 H N -0.207 118.562 119.070 -0.502 0.000 2.546 84 H HA 0.145 4.699 4.556 -0.002 0.000 0.277 84 H C 0.022 175.236 175.328 -0.189 0.000 1.004 84 H CA 0.615 56.488 56.048 -0.291 0.000 1.231 84 H CB 0.296 30.051 29.762 -0.012 0.000 1.382 84 H HN 0.474 nan 8.280 nan 0.000 0.580 85 Q N 0.515 120.243 119.800 -0.119 0.000 2.578 85 Q HA 0.158 4.497 4.340 -0.002 0.000 0.284 85 Q C -1.762 174.172 176.000 -0.110 0.000 0.960 85 Q CA -0.995 54.766 55.803 -0.069 0.000 0.809 85 Q CB 1.777 30.517 28.738 0.003 0.000 1.462 85 Q HN 0.263 nan 8.270 nan 0.000 0.392 86 D N 1.139 121.499 120.400 -0.067 0.000 2.326 86 D HA 0.172 4.811 4.640 -0.002 0.000 0.251 86 D C 0.569 176.860 176.300 -0.015 0.000 1.023 86 D CA -0.694 53.259 54.000 -0.079 0.000 0.966 86 D CB 0.901 41.654 40.800 -0.079 0.000 1.156 86 D HN 0.487 nan 8.370 nan 0.000 0.494 87 L N 0.357 121.557 121.223 -0.038 0.000 2.201 87 L HA -0.016 4.323 4.340 -0.002 0.000 0.212 87 L C 2.085 179.023 176.870 0.114 0.000 1.105 87 L CA 1.731 56.605 54.840 0.055 0.000 0.775 87 L CB -0.687 41.358 42.059 -0.023 0.000 0.913 87 L HN 0.638 nan 8.230 nan 0.000 0.440 88 K N -0.227 120.200 120.400 0.044 0.000 2.026 88 K HA -0.273 4.046 4.320 -0.002 0.000 0.208 88 K C 2.310 178.953 176.600 0.071 0.000 1.048 88 K CA 1.913 58.230 56.287 0.049 0.000 0.929 88 K CB -0.155 32.350 32.500 0.009 0.000 0.713 88 K HN 0.277 nan 8.250 nan 0.000 0.439 89 K N -0.433 120.012 120.400 0.075 0.000 2.097 89 K HA -0.153 4.166 4.320 -0.002 0.000 0.205 89 K C 1.969 178.651 176.600 0.136 0.000 1.050 89 K CA 1.251 57.588 56.287 0.083 0.000 0.938 89 K CB -0.229 32.313 32.500 0.071 0.000 0.718 89 K HN 0.147 nan 8.250 nan 0.000 0.442 90 F N 1.272 121.236 119.950 0.022 0.000 2.186 90 F HA -0.080 4.447 4.527 -0.001 0.000 0.299 90 F C 1.835 177.672 175.800 0.061 0.000 1.090 90 F CA 1.384 59.413 58.000 0.049 0.000 1.307 90 F CB -0.082 38.960 39.000 0.070 0.000 1.019 90 F HN -0.002 nan 8.300 nan 0.000 0.489 91 M N -0.214 119.397 119.600 0.017 0.000 2.132 91 M HA -0.199 4.280 4.480 -0.002 0.000 0.263 91 M C 1.691 177.936 176.300 -0.091 0.000 1.065 91 M CA 1.748 57.007 55.300 -0.068 0.000 1.122 91 M CB -0.619 32.010 32.600 0.048 0.000 1.365 91 M HN 0.011 nan 8.290 nan 0.000 0.411 92 D N 0.760 121.140 120.400 -0.032 0.000 2.117 92 D HA -0.084 4.555 4.640 -0.002 0.000 0.197 92 D C 1.968 178.232 176.300 -0.059 0.000 0.987 92 D CA 1.554 55.538 54.000 -0.026 0.000 0.829 92 D CB -0.268 40.535 40.800 0.006 0.000 0.961 92 D HN 0.319 nan 8.370 nan 0.000 0.460 93 A N 0.549 123.321 122.820 -0.080 0.000 1.972 93 A HA -0.111 4.207 4.320 -0.002 0.000 0.219 93 A C 1.869 179.359 177.584 -0.157 0.000 1.169 93 A CA 1.809 53.791 52.037 -0.091 0.000 0.635 93 A CB -0.221 18.748 19.000 -0.052 0.000 0.810 93 A HN 0.277 nan 8.150 nan 0.000 0.446 94 S N -1.490 114.049 115.700 -0.268 0.000 2.588 94 S HA 0.614 5.083 4.470 -0.002 0.000 0.245 94 S C 1.232 175.737 174.600 -0.158 0.000 1.021 94 S CA 0.324 58.372 58.200 -0.254 0.000 1.006 94 S CB 0.401 63.333 63.200 -0.448 0.000 0.830 94 S HN 0.660 nan 8.310 nan 0.000 0.468 95 A N 2.248 125.002 122.820 -0.110 0.000 1.873 95 A HA 0.172 4.490 4.320 -0.002 0.000 0.215 95 A C 1.994 179.545 177.584 -0.054 0.000 1.186 95 A CA 0.958 52.954 52.037 -0.069 0.000 0.616 95 A CB -0.712 18.260 19.000 -0.046 0.000 0.823 95 A HN 0.540 nan 8.150 nan 0.000 0.442 96 L N -1.208 119.987 121.223 -0.048 0.000 2.083 96 L HA -0.127 4.211 4.340 -0.002 0.000 0.209 96 L C 2.736 179.584 176.870 -0.036 0.000 1.083 96 L CA 1.856 56.674 54.840 -0.036 0.000 0.752 96 L CB -0.294 41.748 42.059 -0.029 0.000 0.899 96 L HN 0.504 nan 8.230 nan 0.000 0.433 97 T N -1.530 112.998 114.554 -0.044 0.000 3.015 97 T HA 0.269 4.618 4.350 -0.002 0.000 0.250 97 T C 0.670 175.346 174.700 -0.041 0.000 1.057 97 T CA 0.665 62.743 62.100 -0.037 0.000 1.066 97 T CB 0.044 68.893 68.868 -0.031 0.000 0.959 97 T HN 0.535 nan 8.240 nan 0.000 0.488 98 G N 1.352 110.117 108.800 -0.058 0.000 2.767 98 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.686 98 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.686 98 G C -0.550 174.319 174.900 -0.052 0.000 1.213 98 G CA -0.524 44.545 45.100 -0.051 0.000 0.803 98 G HN 0.546 nan 8.290 nan 0.000 0.603 99 I N 3.491 124.035 120.570 -0.044 0.000 2.533 99 I HA 0.163 4.332 4.170 -0.002 0.000 0.284 99 I C -1.434 174.702 176.117 0.032 0.000 1.109 99 I CA -1.485 59.811 61.300 -0.007 0.000 1.412 99 I CB 0.847 38.889 38.000 0.070 0.000 1.396 99 I HN 0.255 nan 8.210 nan 0.000 0.543 100 P HA -0.087 nan 4.420 nan 0.000 0.264 100 P C 0.596 177.915 177.300 0.033 0.000 1.183 100 P CA -0.220 62.893 63.100 0.021 0.000 0.763 100 P CB 0.590 32.295 31.700 0.009 0.000 0.807 101 L N 7.113 128.362 121.223 0.044 0.000 2.043 101 L HA -0.125 4.213 4.340 -0.002 0.000 0.212 101 L C -0.956 175.932 176.870 0.029 0.000 1.075 101 L CA 2.529 57.415 54.840 0.076 0.000 0.752 101 L CB -1.932 40.177 42.059 0.084 0.000 0.891 101 L HN 0.414 nan 8.230 nan 0.000 0.432 102 P HA -0.147 nan 4.420 nan 0.000 0.218 102 P C 1.814 179.062 177.300 -0.087 0.000 1.149 102 P CA 1.032 64.094 63.100 -0.062 0.000 0.817 102 P CB -0.015 31.648 31.700 -0.062 0.000 0.785 103 L N -1.180 119.981 121.223 -0.103 0.000 2.179 103 L HA 0.012 4.351 4.340 -0.002 0.000 0.208 103 L C 2.047 178.759 176.870 -0.263 0.000 1.096 103 L CA 1.416 56.096 54.840 -0.266 0.000 0.779 103 L CB -0.901 41.011 42.059 -0.245 0.000 0.922 103 L HN -0.127 nan 8.230 nan 0.000 0.443 104 I N -0.524 120.040 120.570 -0.009 0.000 2.202 104 I HA -0.307 3.862 4.170 -0.002 0.000 0.242 104 I C 2.489 178.726 176.117 0.200 0.000 1.091 104 I CA 1.415 62.818 61.300 0.172 0.000 1.368 104 I CB -0.337 37.829 38.000 0.276 0.000 1.058 104 I HN 0.274 nan 8.210 nan 0.000 0.410 105 K N 0.513 120.996 120.400 0.138 0.000 2.057 105 K HA -0.202 4.117 4.320 -0.002 0.000 0.207 105 K C 2.369 179.073 176.600 0.173 0.000 1.049 105 K CA 1.729 58.094 56.287 0.130 0.000 0.931 105 K CB -0.077 32.342 32.500 -0.134 0.000 0.714 105 K HN 0.111 nan 8.250 nan 0.000 0.440 106 S N -0.474 115.258 115.700 0.054 0.000 2.356 106 S HA -0.154 4.315 4.470 -0.002 0.000 0.223 106 S C 1.897 176.635 174.600 0.231 0.000 1.032 106 S CA 1.004 59.250 58.200 0.076 0.000 1.005 106 S CB -0.372 62.799 63.200 -0.047 0.000 0.867 106 S HN 0.379 nan 8.310 nan 0.000 0.449 107 Y N 1.231 121.590 120.300 0.098 0.000 2.145 107 Y HA -0.017 4.532 4.550 -0.002 0.000 0.286 107 Y C 2.322 178.257 175.900 0.059 0.000 1.145 107 Y CA 0.693 58.835 58.100 0.070 0.000 1.148 107 Y CB -1.288 37.222 38.460 0.083 0.000 0.981 107 Y HN 0.314 nan 8.280 nan 0.000 0.507 108 L N -0.924 120.453 121.223 0.257 0.000 2.046 108 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 108 L C 2.219 179.123 176.870 0.057 0.000 1.077 108 L CA 1.483 56.404 54.840 0.135 0.000 0.747 108 L CB -1.103 40.992 42.059 0.061 0.000 0.896 108 L HN 0.110 nan 8.230 nan 0.000 0.432 109 F N 0.271 120.115 119.950 -0.176 0.000 2.102 109 F HA -0.239 4.287 4.527 -0.002 0.000 0.298 109 F C 2.491 178.136 175.800 -0.259 0.000 1.105 109 F CA 2.015 59.697 58.000 -0.530 0.000 1.239 109 F CB -0.388 38.294 39.000 -0.530 0.000 0.991 109 F HN 0.227 nan 8.300 nan 0.000 0.474 110 Q N -0.563 119.200 119.800 -0.061 0.000 2.084 110 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 110 Q C 2.126 178.056 176.000 -0.116 0.000 0.978 110 Q CA 1.353 57.103 55.803 -0.088 0.000 0.844 110 Q CB -0.363 28.407 28.738 0.053 0.000 0.898 110 Q HN 0.304 nan 8.270 nan 0.000 0.426 111 L N 0.424 121.604 121.223 -0.072 0.000 2.083 111 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 111 L C 2.086 178.889 176.870 -0.111 0.000 1.083 111 L CA 1.543 56.342 54.840 -0.069 0.000 0.752 111 L CB -0.896 41.142 42.059 -0.034 0.000 0.899 111 L HN 0.271 nan 8.230 nan 0.000 0.433 112 L N -1.407 119.718 121.223 -0.163 0.000 2.093 112 L HA -0.228 4.110 4.340 -0.002 0.000 0.208 112 L C 2.584 179.308 176.870 -0.244 0.000 1.085 112 L CA 0.947 55.679 54.840 -0.181 0.000 0.755 112 L CB -0.295 41.640 42.059 -0.207 0.000 0.904 112 L HN 0.372 nan 8.230 nan 0.000 0.435 113 Q N -0.509 119.090 119.800 -0.335 0.000 2.079 113 Q HA -0.148 4.190 4.340 -0.002 0.000 0.200 113 Q C 2.282 178.093 176.000 -0.315 0.000 0.974 113 Q CA 1.472 57.106 55.803 -0.281 0.000 0.840 113 Q CB -0.369 28.222 28.738 -0.246 0.000 0.898 113 Q HN 0.601 nan 8.270 nan 0.000 0.430 114 G N 0.780 109.375 108.800 -0.342 0.000 2.421 114 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.216 114 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.216 114 G C 1.326 176.014 174.900 -0.353 0.000 1.171 114 G CA 0.524 45.316 45.100 -0.514 0.000 0.775 114 G HN 0.132 nan 8.290 nan 0.000 0.543 115 L N 1.376 122.461 121.223 -0.230 0.000 2.017 115 L HA 0.071 4.410 4.340 -0.002 0.000 0.208 115 L C 3.302 179.911 176.870 -0.434 0.000 1.073 115 L CA 1.798 56.439 54.840 -0.332 0.000 0.745 115 L CB -0.909 40.997 42.059 -0.255 0.000 0.894 115 L HN 0.286 nan 8.230 nan 0.000 0.432 116 A N -1.192 121.496 122.820 -0.220 0.000 1.917 116 A HA -0.310 4.008 4.320 -0.002 0.000 0.219 116 A C 2.295 179.851 177.584 -0.046 0.000 1.182 116 A CA 2.047 54.034 52.037 -0.083 0.000 0.633 116 A CB -1.068 17.900 19.000 -0.054 0.000 0.819 116 A HN 0.451 nan 8.150 nan 0.000 0.448 117 F N 0.411 120.209 119.950 -0.253 0.000 2.075 117 F HA -0.218 4.307 4.527 -0.002 0.000 0.297 117 F C 2.479 178.240 175.800 -0.066 0.000 1.113 117 F CA 1.743 59.644 58.000 -0.165 0.000 1.218 117 F CB -0.775 37.992 39.000 -0.388 0.000 0.984 117 F HN 0.296 nan 8.300 nan 0.000 0.472 118 C N 0.389 119.492 119.300 -0.329 0.000 2.432 118 C HA -0.197 4.261 4.460 -0.002 0.000 0.277 118 C C 2.673 177.630 174.990 -0.055 0.000 1.249 118 C CA 1.573 60.364 59.018 -0.377 0.000 1.725 118 C CB -1.840 25.524 27.740 -0.626 0.000 2.028 118 C HN 0.568 nan 8.230 nan 0.000 0.477 119 H N 0.831 119.881 119.070 -0.033 0.000 2.421 119 H HA -0.134 4.420 4.556 -0.002 0.000 0.298 119 H C 2.442 177.736 175.328 -0.058 0.000 1.087 119 H CA 1.440 57.496 56.048 0.013 0.000 1.330 119 H CB -0.067 29.729 29.762 0.056 0.000 1.388 119 H HN 0.616 nan 8.280 nan 0.000 0.526 120 S N 0.317 116.010 115.700 -0.011 0.000 2.447 120 S HA -0.154 4.314 4.470 -0.002 0.000 0.233 120 S C 1.098 175.497 174.600 -0.335 0.000 1.006 120 S CA 1.035 59.139 58.200 -0.160 0.000 0.957 120 S CB -0.218 62.859 63.200 -0.205 0.000 0.773 120 S HN 0.518 nan 8.310 nan 0.000 0.507 121 H N 0.715 119.649 119.070 -0.226 0.000 2.507 121 H HA 0.498 5.053 4.556 -0.002 0.000 0.294 121 H C 0.054 175.319 175.328 -0.105 0.000 1.064 121 H CA -0.417 55.504 56.048 -0.211 0.000 1.138 121 H CB 0.140 29.684 29.762 -0.363 0.000 1.515 121 H HN 0.186 nan 8.280 nan 0.000 0.547 122 R N -0.712 119.798 120.500 0.015 0.000 3.516 122 R HA -0.129 4.209 4.340 -0.002 0.000 0.271 122 R C -1.148 175.200 176.300 0.080 0.000 1.098 122 R CA 0.370 56.493 56.100 0.038 0.000 0.732 122 R CB -2.353 27.951 30.300 0.007 0.000 1.152 122 R HN 0.103 nan 8.270 nan 0.000 0.455 123 V N 1.411 121.406 119.914 0.134 0.000 2.409 123 V HA 0.444 4.562 4.120 -0.002 0.000 0.291 123 V C 0.118 176.453 176.094 0.402 0.000 1.020 123 V CA -0.812 61.605 62.300 0.195 0.000 0.848 123 V CB 1.546 33.442 31.823 0.122 0.000 0.990 123 V HN 0.055 nan 8.190 nan 0.000 0.430 124 L N 3.062 124.497 121.223 0.354 0.000 2.352 124 L HA 0.519 4.858 4.340 -0.002 0.000 0.269 124 L C 1.009 178.066 176.870 0.312 0.000 1.034 124 L CA -0.075 55.010 54.840 0.409 0.000 0.806 124 L CB 0.828 43.049 42.059 0.270 0.000 1.244 124 L HN 0.706 nan 8.230 nan 0.000 0.447 125 H N 1.039 120.091 119.070 -0.031 0.000 2.361 125 H HA 0.056 4.611 4.556 -0.002 0.000 0.308 125 H C 1.423 176.669 175.328 -0.136 0.000 1.053 125 H CA 1.239 56.977 56.048 -0.517 0.000 1.377 125 H CB 0.339 29.447 29.762 -1.090 0.000 1.434 125 H HN 0.617 nan 8.280 nan 0.000 0.548 126 R N -0.341 120.276 120.500 0.194 0.000 3.884 126 R HA -0.218 4.121 4.340 -0.002 0.000 0.464 126 R C -0.897 175.492 176.300 0.149 0.000 0.963 126 R CA 1.952 58.149 56.100 0.163 0.000 1.408 126 R CB -2.320 28.105 30.300 0.209 0.000 2.054 126 R HN 0.453 nan 8.270 nan 0.000 0.522 127 D N 0.288 120.871 120.400 0.304 0.000 2.992 127 D HA 0.305 4.944 4.640 -0.002 0.000 0.372 127 D C -0.423 175.877 176.300 0.001 0.000 1.374 127 D CA -0.423 53.689 54.000 0.186 0.000 0.769 127 D CB 0.337 41.248 40.800 0.185 0.000 1.215 127 D HN 0.315 nan 8.370 nan 0.000 0.473 128 L N 1.705 122.793 121.223 -0.226 0.000 2.453 128 L HA 0.283 4.622 4.340 -0.002 0.000 0.272 128 L C 0.474 177.149 176.870 -0.324 0.000 1.182 128 L CA 0.429 55.009 54.840 -0.433 0.000 0.858 128 L CB 0.483 42.322 42.059 -0.367 0.000 1.120 128 L HN 0.185 nan 8.230 nan 0.000 0.474 129 K N 1.864 122.002 120.400 -0.436 0.000 2.597 129 K HA 0.384 4.703 4.320 -0.002 0.000 0.282 129 K C -2.755 173.571 176.600 -0.457 0.000 0.975 129 K CA -1.487 54.386 56.287 -0.690 0.000 0.867 129 K CB 1.157 33.398 32.500 -0.432 0.000 1.465 129 K HN -0.081 nan 8.250 nan 0.000 0.417 130 P HA -0.203 nan 4.420 nan 0.000 0.217 130 P C 0.595 177.806 177.300 -0.148 0.000 1.148 130 P CA 1.430 64.407 63.100 -0.204 0.000 0.828 130 P CB 0.145 31.786 31.700 -0.097 0.000 0.783 131 Q N -0.647 119.065 119.800 -0.147 0.000 2.291 131 Q HA -0.109 4.229 4.340 -0.002 0.000 0.205 131 Q C 1.024 176.951 176.000 -0.122 0.000 0.970 131 Q CA 1.278 57.012 55.803 -0.115 0.000 0.876 131 Q CB -0.858 27.815 28.738 -0.108 0.000 0.935 131 Q HN 0.469 nan 8.270 nan 0.000 0.455 132 N N -0.366 118.252 118.700 -0.138 0.000 2.279 132 N HA 0.106 4.845 4.740 -0.002 0.000 0.226 132 N C -0.785 174.649 175.510 -0.126 0.000 1.126 132 N CA 0.040 53.024 53.050 -0.111 0.000 0.846 132 N CB 0.260 38.719 38.487 -0.047 0.000 1.050 132 N HN 0.072 nan 8.380 nan 0.000 0.502 133 L N 0.976 122.108 121.223 -0.151 0.000 2.316 133 L HA 0.478 4.817 4.340 -0.002 0.000 0.280 133 L C -0.697 176.067 176.870 -0.177 0.000 1.006 133 L CA -0.712 54.029 54.840 -0.164 0.000 0.836 133 L CB 1.415 43.365 42.059 -0.182 0.000 1.221 133 L HN 0.028 nan 8.230 nan 0.000 0.418 134 L N 5.252 126.367 121.223 -0.180 0.000 2.317 134 L HA 0.641 4.980 4.340 -0.002 0.000 0.281 134 L C -0.095 176.640 176.870 -0.225 0.000 1.024 134 L CA -0.650 54.073 54.840 -0.195 0.000 0.810 134 L CB 1.880 43.825 42.059 -0.190 0.000 1.240 134 L HN 0.547 nan 8.230 nan 0.000 0.427 135 I N -0.065 120.363 120.570 -0.236 0.000 2.846 135 I HA 0.678 4.846 4.170 -0.002 0.000 0.307 135 I C -0.912 175.115 176.117 -0.149 0.000 1.053 135 I CA -0.714 60.438 61.300 -0.247 0.000 1.050 135 I CB 2.175 39.950 38.000 -0.375 0.000 1.239 135 I HN 0.615 nan 8.210 nan 0.000 0.439 136 N N 0.422 119.065 118.700 -0.095 0.000 2.545 136 N HA 0.350 5.089 4.740 -0.002 0.000 0.289 136 N C 0.484 175.976 175.510 -0.029 0.000 1.279 136 N CA -0.217 52.815 53.050 -0.030 0.000 0.824 136 N CB 0.834 39.327 38.487 0.010 0.000 1.395 136 N HN 0.741 nan 8.380 nan 0.000 0.526 137 T N -3.304 111.242 114.554 -0.014 0.000 3.007 137 T HA -0.037 4.312 4.350 -0.002 0.000 0.270 137 T C 0.638 175.346 174.700 0.013 0.000 1.107 137 T CA 0.925 63.021 62.100 -0.006 0.000 1.118 137 T CB -0.322 68.535 68.868 -0.018 0.000 0.889 137 T HN 0.572 nan 8.240 nan 0.000 0.506 138 E N 0.994 121.202 120.200 0.014 0.000 2.502 138 E HA 0.219 4.568 4.350 -0.002 0.000 0.194 138 E C 1.612 178.228 176.600 0.027 0.000 1.062 138 E CA 0.444 56.855 56.400 0.018 0.000 0.867 138 E CB -0.052 29.658 29.700 0.017 0.000 0.888 138 E HN 0.755 nan 8.360 nan 0.000 0.510 139 G N 1.207 110.031 108.800 0.041 0.000 2.175 139 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.244 139 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.244 139 G C 0.421 175.420 174.900 0.164 0.000 0.982 139 G CA 0.113 45.263 45.100 0.083 0.000 0.641 139 G HN 0.479 nan 8.290 nan 0.000 0.527 140 A N -0.289 122.584 122.820 0.088 0.000 2.316 140 A HA 0.842 5.161 4.320 -0.002 0.000 0.284 140 A C -0.052 177.515 177.584 -0.027 0.000 1.115 140 A CA 0.105 52.176 52.037 0.056 0.000 0.812 140 A CB 0.984 19.990 19.000 0.010 0.000 1.064 140 A HN 1.393 nan 8.150 nan 0.000 0.489 141 I N 0.630 121.150 120.570 -0.083 0.000 2.582 141 I HA 0.523 4.692 4.170 -0.002 0.000 0.292 141 I C -0.874 175.161 176.117 -0.135 0.000 1.066 141 I CA -0.547 60.601 61.300 -0.253 0.000 1.053 141 I CB 1.794 39.455 38.000 -0.566 0.000 1.241 141 I HN 0.735 nan 8.210 nan 0.000 0.421 142 K N 6.893 127.214 120.400 -0.131 0.000 2.443 142 K HA 0.578 4.896 4.320 -0.002 0.000 0.251 142 K C -1.576 174.999 176.600 -0.041 0.000 0.972 142 K CA -0.890 55.362 56.287 -0.059 0.000 0.833 142 K CB 2.533 35.010 32.500 -0.039 0.000 1.317 142 K HN 0.450 nan 8.250 nan 0.000 0.441 143 L N 1.876 123.127 121.223 0.048 0.000 2.276 143 L HA 0.462 4.800 4.340 -0.002 0.000 0.286 143 L C -0.114 176.856 176.870 0.167 0.000 1.061 143 L CA -0.453 54.468 54.840 0.136 0.000 0.807 143 L CB 1.369 43.654 42.059 0.376 0.000 1.177 143 L HN 0.702 nan 8.230 nan 0.000 0.429 144 A N 1.743 124.619 122.820 0.093 0.000 2.337 144 A HA 0.626 4.944 4.320 -0.002 0.000 0.331 144 A C -0.081 177.566 177.584 0.104 0.000 1.137 144 A CA -0.396 51.640 52.037 -0.001 0.000 0.807 144 A CB 0.831 19.747 19.000 -0.139 0.000 1.250 144 A HN 0.831 nan 8.150 nan 0.000 0.468 145 D N -1.207 119.167 120.400 -0.042 0.000 3.068 145 D HA -0.152 4.487 4.640 -0.002 0.000 0.218 145 D C -0.516 175.627 176.300 -0.262 0.000 1.145 145 D CA 1.124 55.105 54.000 -0.032 0.000 0.896 145 D CB -1.854 38.999 40.800 0.088 0.000 1.105 145 D HN 0.410 nan 8.370 nan 0.000 0.423 146 F N 0.786 120.612 119.950 -0.207 0.000 2.538 146 F HA 0.396 4.922 4.527 -0.002 0.000 0.371 146 F C 1.972 177.663 175.800 -0.183 0.000 1.087 146 F CA 1.788 59.623 58.000 -0.275 0.000 1.250 146 F CB 0.787 39.799 39.000 0.020 0.000 1.110 146 F HN 0.187 nan 8.300 nan 0.000 0.570 147 G N 3.701 112.512 108.800 0.018 0.000 2.245 147 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.264 147 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.264 147 G C 0.995 175.804 174.900 -0.152 0.000 0.985 147 G CA 0.541 45.647 45.100 0.010 0.000 0.625 147 G HN 0.592 nan 8.290 nan 0.000 0.536 148 L N 0.879 121.985 121.223 -0.194 0.000 2.201 148 L HA 0.354 4.693 4.340 -0.002 0.000 0.212 148 L C 3.121 179.790 176.870 -0.336 0.000 1.105 148 L CA 2.631 57.266 54.840 -0.341 0.000 0.775 148 L CB -0.773 41.140 42.059 -0.243 0.000 0.913 148 L HN 0.512 nan 8.230 nan 0.000 0.440 149 A N -0.180 122.592 122.820 -0.081 0.000 1.872 149 A HA -0.202 4.117 4.320 -0.002 0.000 0.214 149 A C 2.420 180.006 177.584 0.004 0.000 1.187 149 A CA 1.467 53.558 52.037 0.090 0.000 0.614 149 A CB -0.453 18.634 19.000 0.146 0.000 0.826 149 A HN 0.382 nan 8.150 nan 0.000 0.442 150 R N 0.321 120.793 120.500 -0.046 0.000 2.120 150 R HA -0.019 4.320 4.340 -0.002 0.000 0.234 150 R C 1.964 178.169 176.300 -0.157 0.000 1.123 150 R CA 2.000 58.068 56.100 -0.053 0.000 0.975 150 R CB -0.639 29.638 30.300 -0.038 0.000 0.866 150 R HN 0.346 nan 8.270 nan 0.000 0.446 151 A N -0.298 122.313 122.820 -0.348 0.000 1.854 151 A HA 0.132 4.451 4.320 -0.002 0.000 0.214 151 A C 0.408 177.617 177.584 -0.625 0.000 1.192 151 A CA 0.847 52.502 52.037 -0.637 0.000 0.611 151 A CB -0.329 18.002 19.000 -1.116 0.000 0.832 151 A HN 0.274 nan 8.150 nan 0.000 0.442 165 T N 2.261 116.703 114.554 -0.187 0.000 2.817 165 T HA 0.476 4.824 4.350 -0.002 0.000 0.293 165 T C 0.742 175.373 174.700 -0.114 0.000 0.964 165 T CA 0.122 62.045 62.100 -0.295 0.000 1.085 165 T CB 1.409 70.006 68.868 -0.453 0.000 0.921 165 T HN 0.276 nan 8.240 nan 0.000 0.502 166 L N 1.258 122.449 121.223 -0.054 0.000 2.693 166 L HA 0.190 4.529 4.340 -0.002 0.000 0.235 166 L C 1.573 178.553 176.870 0.183 0.000 1.127 166 L CA -0.232 54.654 54.840 0.076 0.000 0.914 166 L CB -0.033 42.071 42.059 0.075 0.000 1.193 166 L HN 0.666 nan 8.230 nan 0.000 0.502 167 W N 0.166 121.359 121.300 -0.179 0.000 2.341 167 W HA -0.194 4.467 4.660 0.000 0.000 0.283 167 W C 1.530 177.712 176.519 -0.562 0.000 1.215 167 W CA 0.691 57.769 57.345 -0.446 0.000 1.211 167 W CB -1.032 27.956 29.460 -0.787 0.000 1.131 167 W HN 0.237 nan 8.180 nan 0.000 0.552 168 Y N -0.977 119.542 120.300 0.365 0.000 2.555 168 Y HA 0.280 4.829 4.550 -0.002 0.000 0.259 168 Y C 1.188 177.292 175.900 0.340 0.000 1.179 168 Y CA -0.884 57.415 58.100 0.332 0.000 1.230 168 Y CB -0.560 38.019 38.460 0.199 0.000 1.146 168 Y HN -0.302 nan 8.280 nan 0.000 0.526 169 R N 1.972 122.643 120.500 0.285 0.000 2.347 169 R HA 0.508 4.847 4.340 -0.002 0.000 0.304 169 R C 0.231 176.485 176.300 -0.076 0.000 1.072 169 R CA -0.152 56.013 56.100 0.109 0.000 0.980 169 R CB 0.392 30.703 30.300 0.018 0.000 0.986 169 R HN 0.247 nan 8.270 nan 0.000 0.448 170 A N 6.527 129.183 122.820 -0.273 0.000 2.445 170 A HA 0.194 4.513 4.320 -0.002 0.000 0.242 170 A C -1.541 175.675 177.584 -0.612 0.000 1.075 170 A CA -1.235 50.305 52.037 -0.828 0.000 0.777 170 A CB 0.163 18.909 19.000 -0.424 0.000 1.013 170 A HN 0.767 nan 8.150 nan 0.000 0.493 171 P HA -0.202 nan 4.420 nan 0.000 0.218 171 P C 1.021 178.377 177.300 0.094 0.000 1.149 171 P CA 1.550 64.516 63.100 -0.223 0.000 0.817 171 P CB 0.038 31.706 31.700 -0.052 0.000 0.785 172 E N 0.655 120.963 120.200 0.180 0.000 2.153 172 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 172 E C 2.140 178.826 176.600 0.142 0.000 0.988 172 E CA 0.979 57.580 56.400 0.335 0.000 0.811 172 E CB -1.151 28.787 29.700 0.396 0.000 0.746 172 E HN 0.314 nan 8.360 nan 0.000 0.466 173 I N 0.964 121.527 120.570 -0.011 0.000 2.286 173 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 173 I C 2.646 178.747 176.117 -0.028 0.000 1.104 173 I CA 0.822 62.074 61.300 -0.080 0.000 1.397 173 I CB -0.277 37.562 38.000 -0.268 0.000 1.072 173 I HN 0.023 nan 8.210 nan 0.000 0.417 174 L N 0.287 121.482 121.223 -0.045 0.000 2.201 174 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 174 L C 2.042 178.929 176.870 0.029 0.000 1.105 174 L CA 1.061 55.878 54.840 -0.038 0.000 0.775 174 L CB -0.302 41.698 42.059 -0.098 0.000 0.913 174 L HN 0.274 nan 8.230 nan 0.000 0.440 175 L N -0.485 120.790 121.223 0.087 0.000 2.629 175 L HA 0.192 4.531 4.340 -0.002 0.000 0.230 175 L C 1.377 178.306 176.870 0.097 0.000 1.151 175 L CA 0.473 55.395 54.840 0.136 0.000 0.924 175 L CB -0.166 41.987 42.059 0.158 0.000 1.137 175 L HN 0.442 nan 8.230 nan 0.000 0.457 176 G N -0.950 107.894 108.800 0.073 0.000 2.175 176 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.244 176 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.244 176 G C 0.414 175.348 174.900 0.056 0.000 0.982 176 G CA -0.045 45.087 45.100 0.055 0.000 0.641 176 G HN 0.322 nan 8.290 nan 0.000 0.527 177 C N 3.128 122.488 119.300 0.101 0.000 2.616 177 C HA 0.429 4.887 4.460 -0.002 0.000 0.402 177 C C 2.172 177.229 174.990 0.112 0.000 1.436 177 C CA 0.700 59.792 59.018 0.124 0.000 1.521 177 C CB -0.397 27.474 27.740 0.217 0.000 2.413 177 C HN 0.570 nan 8.230 nan 0.000 0.617 178 K N 3.968 124.302 120.400 -0.111 0.000 2.365 178 K HA -0.038 4.281 4.320 -0.002 0.000 0.197 178 K C -0.359 175.845 176.600 -0.661 0.000 1.042 178 K CA 1.141 57.198 56.287 -0.384 0.000 0.987 178 K CB 0.038 32.161 32.500 -0.627 0.000 0.779 178 K HN 0.780 nan 8.250 nan 0.000 0.484 179 Y N 1.879 122.136 120.300 -0.073 0.000 2.525 179 Y HA 0.205 4.754 4.550 -0.002 0.000 0.365 179 Y C -0.353 175.455 175.900 -0.154 0.000 0.929 179 Y CA -2.192 55.795 58.100 -0.188 0.000 1.196 179 Y CB -0.437 37.972 38.460 -0.084 0.000 1.232 179 Y HN 0.016 nan 8.280 nan 0.000 0.613 180 Y N -0.940 119.434 120.300 0.124 0.000 2.385 180 Y HA 0.507 5.056 4.550 -0.001 0.000 0.346 180 Y C 0.813 176.771 175.900 0.097 0.000 1.270 180 Y CA -1.092 57.074 58.100 0.109 0.000 1.472 180 Y CB 0.282 38.790 38.460 0.080 0.000 1.354 180 Y HN 0.214 nan 8.280 nan 0.000 0.611 181 S N -0.748 115.113 115.700 0.269 0.000 2.713 181 S HA 0.270 4.739 4.470 -0.002 0.000 0.296 181 S C 1.104 175.777 174.600 0.122 0.000 1.114 181 S CA -0.187 58.098 58.200 0.142 0.000 0.997 181 S CB 0.585 63.836 63.200 0.084 0.000 1.249 181 S HN 0.921 nan 8.310 nan 0.000 0.534 182 T N -1.727 112.795 114.554 -0.054 0.000 2.929 182 T HA 0.009 4.358 4.350 -0.002 0.000 0.271 182 T C 1.887 176.491 174.700 -0.160 0.000 1.085 182 T CA 1.037 62.931 62.100 -0.342 0.000 1.125 182 T CB -1.051 67.337 68.868 -0.800 0.000 0.874 182 T HN 0.908 nan 8.240 nan 0.000 0.494 183 A N 1.831 124.653 122.820 0.005 0.000 2.076 183 A HA 0.064 4.383 4.320 -0.002 0.000 0.220 183 A C 2.640 180.329 177.584 0.174 0.000 1.160 183 A CA 1.529 53.627 52.037 0.103 0.000 0.653 183 A CB -1.054 18.008 19.000 0.105 0.000 0.801 183 A HN 0.784 nan 8.150 nan 0.000 0.455 184 V N -2.313 117.697 119.914 0.160 0.000 2.515 184 V HA -0.170 3.949 4.120 -0.002 0.000 0.250 184 V C 1.606 177.836 176.094 0.226 0.000 1.058 184 V CA 2.224 64.617 62.300 0.155 0.000 1.064 184 V CB -0.716 31.127 31.823 0.034 0.000 0.675 184 V HN 0.386 nan 8.190 nan 0.000 0.461 185 D N 0.613 121.156 120.400 0.239 0.000 2.183 185 D HA -0.012 4.627 4.640 -0.002 0.000 0.203 185 D C 2.195 178.646 176.300 0.251 0.000 0.969 185 D CA 1.150 55.302 54.000 0.253 0.000 0.842 185 D CB -0.033 41.000 40.800 0.388 0.000 0.957 185 D HN 0.404 nan 8.370 nan 0.000 0.484 186 I N 0.593 121.332 120.570 0.281 0.000 2.252 186 I HA -0.205 3.964 4.170 -0.002 0.000 0.245 186 I C 2.348 178.597 176.117 0.221 0.000 1.102 186 I CA 0.707 62.144 61.300 0.228 0.000 1.385 186 I CB -1.109 37.017 38.000 0.210 0.000 1.064 186 I HN 0.265 nan 8.210 nan 0.000 0.414 187 W N 2.106 123.468 121.300 0.104 0.000 2.354 187 W HA -0.227 4.431 4.660 -0.003 0.000 0.315 187 W C 2.547 179.153 176.519 0.146 0.000 1.206 187 W CA 1.930 59.339 57.345 0.107 0.000 1.290 187 W CB -0.431 29.082 29.460 0.089 0.000 1.152 187 W HN 0.096 nan 8.180 nan 0.000 0.489 188 S N 1.400 117.348 115.700 0.413 0.000 2.359 188 S HA -0.252 4.217 4.470 -0.002 0.000 0.224 188 S C 1.735 176.440 174.600 0.175 0.000 1.035 188 S CA 1.688 60.089 58.200 0.336 0.000 1.018 188 S CB -1.020 62.326 63.200 0.244 0.000 0.876 188 S HN 0.252 nan 8.310 nan 0.000 0.448 189 L N 2.120 123.411 121.223 0.113 0.000 2.131 189 L HA 0.023 4.362 4.340 -0.002 0.000 0.210 189 L C 2.233 179.172 176.870 0.115 0.000 1.092 189 L CA 1.839 56.727 54.840 0.080 0.000 0.759 189 L CB -1.320 40.779 42.059 0.068 0.000 0.903 189 L HN 0.319 nan 8.230 nan 0.000 0.435 190 G N -1.556 107.282 108.800 0.063 0.000 2.422 190 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 190 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 190 G C 1.595 176.479 174.900 -0.026 0.000 1.146 190 G CA 0.952 46.076 45.100 0.039 0.000 0.769 190 G HN 0.519 nan 8.290 nan 0.000 0.547 191 C N 0.252 119.509 119.300 -0.072 0.000 2.440 191 C HA 0.105 4.564 4.460 -0.002 0.000 0.278 191 C C 2.820 177.879 174.990 0.116 0.000 1.295 191 C CA 0.331 59.326 59.018 -0.039 0.000 1.738 191 C CB -0.862 26.959 27.740 0.134 0.000 1.987 191 C HN 0.472 nan 8.230 nan 0.000 0.492 192 I N -0.000 120.690 120.570 0.199 0.000 2.353 192 I HA -0.153 4.016 4.170 -0.002 0.000 0.248 192 I C 2.412 178.649 176.117 0.199 0.000 1.119 192 I CA 1.243 62.646 61.300 0.172 0.000 1.417 192 I CB -0.536 37.491 38.000 0.045 0.000 1.078 192 I HN 0.244 nan 8.210 nan 0.000 0.421 193 F N 2.422 122.385 119.950 0.022 0.000 2.069 193 F HA -0.228 4.298 4.527 -0.000 0.000 0.298 193 F C 2.466 178.257 175.800 -0.014 0.000 1.113 193 F CA 1.391 59.408 58.000 0.029 0.000 1.214 193 F CB -0.879 38.128 39.000 0.011 0.000 0.978 193 F HN 0.023 nan 8.300 nan 0.000 0.474 194 A N -0.071 122.617 122.820 -0.219 0.000 1.933 194 A HA -0.249 4.069 4.320 -0.002 0.000 0.218 194 A C 2.289 179.742 177.584 -0.218 0.000 1.175 194 A CA 1.769 53.575 52.037 -0.386 0.000 0.628 194 A CB -1.079 17.674 19.000 -0.411 0.000 0.814 194 A HN 0.591 nan 8.150 nan 0.000 0.444 195 E N -0.702 119.445 120.200 -0.089 0.000 2.150 195 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 195 E C 2.021 178.630 176.600 0.014 0.000 0.985 195 E CA 1.197 57.581 56.400 -0.027 0.000 0.814 195 E CB -0.178 29.572 29.700 0.083 0.000 0.752 195 E HN 0.673 nan 8.360 nan 0.000 0.466 196 M N -0.163 119.482 119.600 0.076 0.000 2.132 196 M HA -0.134 4.345 4.480 -0.002 0.000 0.263 196 M C 2.292 178.629 176.300 0.061 0.000 1.065 196 M CA 0.881 56.252 55.300 0.119 0.000 1.122 196 M CB 0.024 32.769 32.600 0.240 0.000 1.365 196 M HN 0.082 nan 8.290 nan 0.000 0.411 197 V N 0.386 120.303 119.914 0.005 0.000 2.270 197 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 197 V C 2.611 178.658 176.094 -0.079 0.000 1.043 197 V CA 2.423 64.692 62.300 -0.052 0.000 1.014 197 V CB -1.019 30.689 31.823 -0.192 0.000 0.645 197 V HN 0.629 nan 8.190 nan 0.000 0.447 198 T N -2.860 111.624 114.554 -0.117 0.000 3.067 198 T HA 0.002 4.351 4.350 -0.002 0.000 0.257 198 T C 1.050 175.697 174.700 -0.088 0.000 1.105 198 T CA 0.373 62.402 62.100 -0.118 0.000 1.104 198 T CB -0.113 68.654 68.868 -0.169 0.000 0.925 198 T HN 0.533 nan 8.240 nan 0.000 0.498 199 R N 0.123 120.584 120.500 -0.064 0.000 3.654 199 R HA -0.101 4.238 4.340 -0.002 0.000 0.302 199 R C -0.387 175.881 176.300 -0.053 0.000 1.166 199 R CA 0.436 56.510 56.100 -0.043 0.000 0.810 199 R CB -2.162 28.112 30.300 -0.044 0.000 1.323 199 R HN 0.473 nan 8.270 nan 0.000 0.478 200 R N -0.284 120.168 120.500 -0.081 0.000 2.566 200 R HA 0.543 4.882 4.340 -0.002 0.000 0.271 200 R C -0.720 175.488 176.300 -0.154 0.000 1.071 200 R CA -0.158 55.874 56.100 -0.114 0.000 0.915 200 R CB 1.858 32.069 30.300 -0.149 0.000 1.228 200 R HN 0.205 nan 8.270 nan 0.000 0.449 201 A N 2.786 125.499 122.820 -0.180 0.000 2.540 201 A HA 0.018 4.337 4.320 -0.002 0.000 0.239 201 A C 1.005 178.343 177.584 -0.410 0.000 1.061 201 A CA -0.150 51.736 52.037 -0.251 0.000 0.758 201 A CB 0.255 18.968 19.000 -0.479 0.000 0.991 201 A HN 0.716 nan 8.150 nan 0.000 0.502 202 L N 2.115 123.053 121.223 -0.475 0.000 1.988 202 L HA 0.090 4.429 4.340 -0.002 0.000 0.207 202 L C 0.221 176.560 176.870 -0.886 0.000 1.071 202 L CA 1.971 56.336 54.840 -0.792 0.000 0.744 202 L CB -0.451 40.978 42.059 -1.050 0.000 0.893 202 L HN 0.617 nan 8.230 nan 0.000 0.433 203 F N 0.051 119.792 119.950 -0.348 0.000 2.564 203 F HA 0.406 4.931 4.527 -0.003 0.000 0.361 203 F C -2.112 173.323 175.800 -0.609 0.000 1.161 203 F CA -2.768 55.019 58.000 -0.356 0.000 1.198 203 F CB 0.156 39.050 39.000 -0.176 0.000 1.424 203 F HN -0.016 nan 8.300 nan 0.000 0.517 204 P HA 0.116 nan 4.420 nan 0.000 0.225 204 P C 0.820 177.748 177.300 -0.619 0.000 1.768 204 P CA 0.057 62.269 63.100 -1.479 0.000 0.943 204 P CB 0.147 31.136 31.700 -1.184 0.000 1.936 205 G N 1.715 110.365 108.800 -0.250 0.000 2.432 205 G HA2 0.131 4.090 3.960 -0.002 0.000 0.239 205 G HA3 0.131 4.090 3.960 -0.002 0.000 0.239 205 G C 0.410 175.418 174.900 0.181 0.000 1.291 205 G CA -0.337 44.760 45.100 -0.005 0.000 0.863 205 G HN 0.276 nan 8.290 nan 0.000 0.560 206 D N -1.399 119.053 120.400 0.087 0.000 2.501 206 D HA 0.170 4.809 4.640 -0.002 0.000 0.224 206 D C 0.562 176.882 176.300 0.035 0.000 1.202 206 D CA 0.151 54.216 54.000 0.107 0.000 0.829 206 D CB 0.146 40.999 40.800 0.088 0.000 1.023 206 D HN 0.504 nan 8.370 nan 0.000 0.499 207 S N -1.744 113.955 115.700 -0.002 0.000 2.578 207 S HA 0.237 4.706 4.470 -0.002 0.000 0.272 207 S C 0.446 174.995 174.600 -0.084 0.000 1.145 207 S CA -0.806 57.366 58.200 -0.046 0.000 0.835 207 S CB 1.443 64.602 63.200 -0.069 0.000 1.104 207 S HN -0.135 nan 8.310 nan 0.000 0.458 208 E N 0.017 120.158 120.200 -0.097 0.000 2.085 208 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 208 E C 1.532 177.992 176.600 -0.232 0.000 0.994 208 E CA 1.494 57.817 56.400 -0.128 0.000 0.801 208 E CB -0.226 29.415 29.700 -0.099 0.000 0.743 208 E HN 0.584 nan 8.360 nan 0.000 0.453 209 I N 1.488 121.883 120.570 -0.291 0.000 2.353 209 I HA -0.201 3.968 4.170 -0.002 0.000 0.248 209 I C 1.863 177.606 176.117 -0.623 0.000 1.119 209 I CA 1.395 62.367 61.300 -0.548 0.000 1.417 209 I CB -0.077 37.603 38.000 -0.534 0.000 1.078 209 I HN -0.039 nan 8.210 nan 0.000 0.421 210 D N -0.724 119.472 120.400 -0.341 0.000 2.144 210 D HA -0.255 4.384 4.640 -0.002 0.000 0.200 210 D C 2.138 178.310 176.300 -0.213 0.000 0.978 210 D CA 1.056 54.920 54.000 -0.226 0.000 0.833 210 D CB -0.006 40.724 40.800 -0.116 0.000 0.961 210 D HN 0.302 nan 8.370 nan 0.000 0.470 211 Q N -0.113 119.568 119.800 -0.198 0.000 2.020 211 Q HA -0.102 4.237 4.340 -0.002 0.000 0.202 211 Q C 2.060 177.879 176.000 -0.302 0.000 0.982 211 Q CA 1.223 56.925 55.803 -0.170 0.000 0.838 211 Q CB -0.703 27.978 28.738 -0.096 0.000 0.899 211 Q HN 0.392 nan 8.270 nan 0.000 0.423 212 L N -0.508 120.469 121.223 -0.409 0.000 2.012 212 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 212 L C 1.930 178.318 176.870 -0.804 0.000 1.073 212 L CA 1.751 56.199 54.840 -0.654 0.000 0.748 212 L CB -0.637 40.989 42.059 -0.723 0.000 0.891 212 L HN 0.269 nan 8.230 nan 0.000 0.431 213 F N -0.198 119.302 119.950 -0.750 0.000 2.325 213 F HA -0.041 4.485 4.527 -0.003 0.000 0.299 213 F C 2.616 178.042 175.800 -0.623 0.000 1.090 213 F CA 0.781 58.399 58.000 -0.637 0.000 1.392 213 F CB -0.952 37.856 39.000 -0.321 0.000 1.053 213 F HN 0.121 nan 8.300 nan 0.000 0.521 214 R N 0.106 120.435 120.500 -0.286 0.000 2.075 214 R HA -0.096 4.243 4.340 -0.002 0.000 0.232 214 R C 2.244 178.340 176.300 -0.340 0.000 1.126 214 R CA 1.270 57.219 56.100 -0.251 0.000 0.963 214 R CB -0.388 29.836 30.300 -0.126 0.000 0.858 214 R HN 0.250 nan 8.270 nan 0.000 0.435 215 I N 0.015 120.243 120.570 -0.570 0.000 2.202 215 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 215 I C 1.825 177.922 176.117 -0.034 0.000 1.091 215 I CA 1.056 61.920 61.300 -0.727 0.000 1.368 215 I CB -0.307 37.391 38.000 -0.502 0.000 1.058 215 I HN 0.038 nan 8.210 nan 0.000 0.410 216 F N 1.641 121.513 119.950 -0.130 0.000 2.095 216 F HA -0.180 4.345 4.527 -0.003 0.000 0.298 216 F C 2.713 178.429 175.800 -0.139 0.000 1.104 216 F CA 1.362 59.358 58.000 -0.007 0.000 1.232 216 F CB -1.227 37.783 39.000 0.017 0.000 0.987 216 F HN 0.043 nan 8.300 nan 0.000 0.475 217 R N -0.874 119.398 120.500 -0.379 0.000 2.120 217 R HA -0.105 4.234 4.340 -0.002 0.000 0.234 217 R C 1.997 178.225 176.300 -0.120 0.000 1.123 217 R CA 1.773 57.545 56.100 -0.548 0.000 0.975 217 R CB -0.715 29.110 30.300 -0.793 0.000 0.866 217 R HN 0.242 nan 8.270 nan 0.000 0.446 218 T N 0.839 115.387 114.554 -0.009 0.000 2.866 218 T HA 0.108 4.457 4.350 -0.002 0.000 0.250 218 T C 1.636 176.413 174.700 0.128 0.000 1.033 218 T CA 0.632 62.780 62.100 0.080 0.000 1.145 218 T CB 0.122 69.131 68.868 0.235 0.000 0.866 218 T HN 0.085 nan 8.240 nan 0.000 0.434 219 L N 0.789 122.128 121.223 0.194 0.000 2.591 219 L HA 0.358 4.697 4.340 -0.002 0.000 0.228 219 L C 1.167 178.258 176.870 0.368 0.000 1.133 219 L CA -0.251 54.733 54.840 0.240 0.000 0.880 219 L CB -0.730 41.390 42.059 0.102 0.000 1.033 219 L HN 0.442 nan 8.230 nan 0.000 0.450 220 G N 0.185 109.184 108.800 0.331 0.000 2.705 220 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.686 220 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.686 220 G C -0.257 174.788 174.900 0.242 0.000 1.285 220 G CA -0.838 44.441 45.100 0.297 0.000 0.800 220 G HN -0.035 nan 8.290 nan 0.000 0.611 221 T N 4.771 119.359 114.554 0.057 0.000 2.799 221 T HA 0.476 4.824 4.350 -0.002 0.000 0.296 221 T C -1.256 173.240 174.700 -0.340 0.000 0.947 221 T CA 0.145 62.013 62.100 -0.387 0.000 1.141 221 T CB 1.094 69.781 68.868 -0.301 0.000 0.891 221 T HN 0.650 nan 8.240 nan 0.000 0.533 222 P HA 0.246 nan 4.420 nan 0.000 0.271 222 P C -0.910 176.283 177.300 -0.179 0.000 1.216 222 P CA -0.325 62.531 63.100 -0.408 0.000 0.776 222 P CB 0.822 32.134 31.700 -0.645 0.000 0.881 223 D N 0.405 120.757 120.400 -0.081 0.000 2.758 223 D HA 0.186 4.825 4.640 -0.002 0.000 0.279 223 D C 0.809 177.074 176.300 -0.059 0.000 1.111 223 D CA -0.581 53.372 54.000 -0.079 0.000 1.109 223 D CB 0.151 40.927 40.800 -0.040 0.000 1.428 223 D HN 0.106 nan 8.370 nan 0.000 0.586 224 E N -0.482 119.670 120.200 -0.079 0.000 2.268 224 E HA -0.027 4.322 4.350 -0.002 0.000 0.195 224 E C 1.961 178.568 176.600 0.011 0.000 0.995 224 E CA 0.440 56.807 56.400 -0.054 0.000 0.836 224 E CB -0.108 29.547 29.700 -0.075 0.000 0.763 224 E HN 0.335 nan 8.360 nan 0.000 0.491 225 V N 1.214 121.139 119.914 0.019 0.000 2.229 225 V HA -0.214 3.905 4.120 -0.002 0.000 0.243 225 V C 2.652 178.787 176.094 0.068 0.000 1.042 225 V CA 1.908 64.230 62.300 0.036 0.000 1.000 225 V CB -0.841 31.000 31.823 0.030 0.000 0.637 225 V HN 0.231 nan 8.190 nan 0.000 0.446 226 V N -4.048 115.923 119.914 0.095 0.000 2.548 226 V HA -0.046 4.073 4.120 -0.002 0.000 0.249 226 V C 0.932 177.155 176.094 0.216 0.000 1.055 226 V CA 0.954 63.334 62.300 0.134 0.000 1.065 226 V CB -0.275 31.654 31.823 0.177 0.000 0.681 226 V HN 0.605 nan 8.190 nan 0.000 0.462 227 W N 2.437 123.733 121.300 -0.007 0.000 2.423 227 W HA 0.611 5.269 4.660 -0.003 0.000 0.286 227 W C -3.296 173.201 176.519 -0.037 0.000 1.001 227 W CA -3.552 53.791 57.345 -0.002 0.000 1.643 227 W CB 0.775 30.223 29.460 -0.019 0.000 1.593 227 W HN 0.131 nan 8.180 nan 0.000 0.403 228 P HA 0.194 nan 4.420 nan 0.000 0.258 228 P C 0.835 178.159 177.300 0.039 0.000 1.187 228 P CA 2.143 65.308 63.100 0.108 0.000 0.767 228 P CB 0.529 32.295 31.700 0.111 0.000 0.770 229 G N 2.114 110.847 108.800 -0.112 0.000 2.175 229 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.244 229 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.244 229 G C 0.916 175.561 174.900 -0.425 0.000 0.982 229 G CA 0.069 45.054 45.100 -0.192 0.000 0.641 229 G HN 0.494 nan 8.290 nan 0.000 0.527 230 V N 1.627 121.150 119.914 -0.652 0.000 2.343 230 V HA -0.107 4.011 4.120 -0.002 0.000 0.247 230 V C 3.070 178.641 176.094 -0.871 0.000 1.051 230 V CA 3.871 65.570 62.300 -1.002 0.000 1.036 230 V CB -0.546 30.674 31.823 -1.006 0.000 0.654 230 V HN 1.115 nan 8.190 nan 0.000 0.451 231 T N -2.753 111.256 114.554 -0.910 0.000 3.025 231 T HA -0.098 4.250 4.350 -0.002 0.000 0.270 231 T C 1.608 175.984 174.700 -0.540 0.000 1.126 231 T CA 1.594 62.983 62.100 -1.185 0.000 1.105 231 T CB -0.398 68.028 68.868 -0.738 0.000 0.884 231 T HN 0.507 nan 8.240 nan 0.000 0.522 232 S N 0.736 116.217 115.700 -0.365 0.000 2.524 232 S HA 0.356 4.825 4.470 -0.002 0.000 0.216 232 S C 0.865 175.391 174.600 -0.124 0.000 0.987 232 S CA -0.232 57.858 58.200 -0.183 0.000 0.909 232 S CB -0.238 62.875 63.200 -0.144 0.000 0.781 232 S HN 0.469 nan 8.310 nan 0.000 0.521 233 M N 2.020 121.519 119.600 -0.167 0.000 2.250 233 M HA 0.076 4.555 4.480 -0.002 0.000 0.337 233 M C -1.598 174.714 176.300 0.020 0.000 1.161 233 M CA -1.194 54.061 55.300 -0.075 0.000 1.088 233 M CB -0.531 32.000 32.600 -0.113 0.000 1.639 233 M HN -0.113 nan 8.290 nan 0.000 0.447 234 P HA -0.190 nan 4.420 nan 0.000 0.215 234 P C 0.358 177.686 177.300 0.046 0.000 1.163 234 P CA 1.557 64.675 63.100 0.030 0.000 0.894 234 P CB 0.146 31.860 31.700 0.024 0.000 0.791 235 D N -3.214 117.234 120.400 0.080 0.000 2.328 235 D HA -0.001 4.638 4.640 -0.002 0.000 0.221 235 D C 0.294 176.675 176.300 0.135 0.000 1.072 235 D CA -0.035 54.024 54.000 0.098 0.000 0.850 235 D CB -0.695 40.176 40.800 0.119 0.000 0.922 235 D HN 0.246 nan 8.370 nan 0.000 0.516 236 Y N 2.147 122.446 120.300 -0.002 0.000 2.425 236 Y HA 0.143 4.692 4.550 -0.002 0.000 0.331 236 Y C 0.021 175.652 175.900 -0.448 0.000 1.157 236 Y CA -0.061 57.971 58.100 -0.114 0.000 1.372 236 Y CB 0.504 38.912 38.460 -0.087 0.000 1.253 236 Y HN -0.362 nan 8.280 nan 0.000 0.536 237 K N 7.517 126.802 120.400 -1.858 0.000 2.426 237 K HA 0.272 4.591 4.320 -0.002 0.000 0.254 237 K C -2.410 173.402 176.600 -1.313 0.000 0.936 237 K CA -2.003 53.531 56.287 -1.255 0.000 0.801 237 K CB 1.659 33.530 32.500 -1.048 0.000 1.139 237 K HN 0.385 nan 8.250 nan 0.000 0.424 238 P HA -0.152 nan 4.420 nan 0.000 0.221 238 P C 0.913 178.069 177.300 -0.240 0.000 1.145 238 P CA 1.164 64.127 63.100 -0.228 0.000 0.795 238 P CB 0.294 31.952 31.700 -0.071 0.000 0.775 239 S N -2.507 113.026 115.700 -0.278 0.000 2.607 239 S HA -0.002 4.467 4.470 -0.002 0.000 0.224 239 S C 0.576 175.150 174.600 -0.043 0.000 0.969 239 S CA -0.127 57.988 58.200 -0.141 0.000 0.927 239 S CB -1.101 62.043 63.200 -0.093 0.000 0.772 239 S HN -0.127 nan 8.310 nan 0.000 0.533 240 F N 3.619 123.466 119.950 -0.172 0.000 2.608 240 F HA 0.344 4.870 4.527 -0.002 0.000 0.380 240 F C -2.109 173.506 175.800 -0.307 0.000 1.083 240 F CA -2.709 55.205 58.000 -0.144 0.000 1.266 240 F CB -0.596 38.342 39.000 -0.103 0.000 1.076 240 F HN 0.050 nan 8.300 nan 0.000 0.574 241 P HA 0.026 nan 4.420 nan 0.000 0.269 241 P C -0.715 176.179 177.300 -0.676 0.000 1.209 241 P CA -0.187 62.484 63.100 -0.714 0.000 0.776 241 P CB 0.503 31.373 31.700 -1.383 0.000 0.876 242 K N 3.071 123.162 120.400 -0.514 0.000 2.257 242 K HA 0.219 4.538 4.320 -0.002 0.000 0.270 242 K C -0.338 176.101 176.600 -0.268 0.000 1.098 242 K CA 0.030 56.141 56.287 -0.292 0.000 0.943 242 K CB 0.223 32.623 32.500 -0.167 0.000 1.316 242 K HN 0.523 nan 8.250 nan 0.000 0.447 243 W N 0.825 122.075 121.300 -0.083 0.000 2.375 243 W HA 0.417 5.075 4.660 -0.004 0.000 0.336 243 W C 0.441 176.958 176.519 -0.003 0.000 1.160 243 W CA -0.958 56.369 57.345 -0.031 0.000 1.266 243 W CB 1.272 30.731 29.460 -0.001 0.000 1.195 243 W HN 0.390 nan 8.180 nan 0.000 0.599 244 A N 2.844 125.821 122.820 0.261 0.000 2.304 244 A HA 0.441 4.760 4.320 -0.002 0.000 0.301 244 A C 0.145 177.837 177.584 0.180 0.000 1.132 244 A CA -0.674 51.465 52.037 0.169 0.000 0.819 244 A CB 0.482 19.555 19.000 0.121 0.000 1.094 244 A HN 0.676 nan 8.150 nan 0.000 0.492 245 R N 1.504 122.102 120.500 0.163 0.000 2.489 245 R HA 0.114 4.453 4.340 -0.002 0.000 0.287 245 R C -0.466 175.911 176.300 0.127 0.000 1.053 245 R CA -0.146 56.055 56.100 0.168 0.000 1.036 245 R CB 0.328 30.738 30.300 0.183 0.000 0.966 245 R HN 0.734 nan 8.270 nan 0.000 0.432 246 Q N 2.048 121.911 119.800 0.104 0.000 2.306 246 Q HA 0.050 4.389 4.340 -0.002 0.000 0.241 246 Q C -0.714 175.328 176.000 0.070 0.000 0.948 246 Q CA -0.284 55.556 55.803 0.062 0.000 0.886 246 Q CB 0.990 29.735 28.738 0.012 0.000 1.227 246 Q HN 0.569 nan 8.270 nan 0.000 0.457 247 D N 1.142 121.575 120.400 0.056 0.000 2.472 247 D HA -0.100 4.539 4.640 -0.002 0.000 0.248 247 D C 0.505 176.849 176.300 0.073 0.000 1.174 247 D CA 0.274 54.319 54.000 0.076 0.000 0.883 247 D CB 0.188 41.015 40.800 0.045 0.000 1.149 247 D HN 0.429 nan 8.370 nan 0.000 0.488 248 F N 2.383 122.320 119.950 -0.020 0.000 2.307 248 F HA -0.230 4.297 4.527 -0.001 0.000 0.301 248 F C 2.516 178.272 175.800 -0.075 0.000 1.076 248 F CA 1.569 59.538 58.000 -0.051 0.000 1.383 248 F CB 0.083 39.051 39.000 -0.052 0.000 1.055 248 F HN 0.443 nan 8.300 nan 0.000 0.526 249 S N -1.087 114.679 115.700 0.110 0.000 2.515 249 S HA -0.157 4.312 4.470 -0.002 0.000 0.231 249 S C 1.858 176.433 174.600 -0.041 0.000 0.987 249 S CA 0.727 58.948 58.200 0.035 0.000 0.936 249 S CB -0.413 62.807 63.200 0.033 0.000 0.766 249 S HN 0.490 nan 8.310 nan 0.000 0.528 250 K N 0.593 120.951 120.400 -0.069 0.000 2.379 250 K HA 0.228 4.547 4.320 -0.002 0.000 0.194 250 K C 1.318 177.817 176.600 -0.169 0.000 1.031 250 K CA 0.375 56.605 56.287 -0.095 0.000 1.037 250 K CB 0.164 32.623 32.500 -0.068 0.000 0.824 250 K HN 0.311 nan 8.250 nan 0.000 0.516 251 V N 0.607 120.361 119.914 -0.266 0.000 2.500 251 V HA -0.079 4.039 4.120 -0.002 0.000 0.243 251 V C 1.291 177.159 176.094 -0.376 0.000 1.039 251 V CA 1.144 63.205 62.300 -0.400 0.000 1.053 251 V CB 0.871 32.266 31.823 -0.714 0.000 0.695 251 V HN 0.267 nan 8.190 nan 0.000 0.463 252 V N -1.539 118.179 119.914 -0.327 0.000 2.727 252 V HA 0.461 4.580 4.120 -0.002 0.000 0.336 252 V C -2.519 173.469 176.094 -0.177 0.000 1.228 252 V CA -1.794 60.341 62.300 -0.275 0.000 1.270 252 V CB 0.135 31.756 31.823 -0.338 0.000 1.486 252 V HN 0.303 nan 8.190 nan 0.000 0.638 253 P HA 0.394 nan 4.420 nan 0.000 0.275 253 P C -2.527 174.721 177.300 -0.087 0.000 1.227 253 P CA -1.018 62.027 63.100 -0.091 0.000 0.781 253 P CB 1.188 32.842 31.700 -0.077 0.000 0.906 254 P HA 0.256 nan 4.420 nan 0.000 0.253 254 P C -0.204 177.079 177.300 -0.030 0.000 1.863 254 P CA -0.750 62.325 63.100 -0.040 0.000 1.145 254 P CB -0.013 31.672 31.700 -0.025 0.000 1.666 255 L N 2.139 123.328 121.223 -0.057 0.000 2.540 255 L HA 0.076 4.415 4.340 -0.002 0.000 0.276 255 L C 0.430 177.288 176.870 -0.020 0.000 1.212 255 L CA 0.181 54.992 54.840 -0.049 0.000 0.893 255 L CB -0.235 41.730 42.059 -0.156 0.000 1.138 255 L HN 0.143 nan 8.230 nan 0.000 0.491 256 D N 1.954 122.375 120.400 0.034 0.000 2.352 256 D HA -0.029 4.610 4.640 -0.002 0.000 0.238 256 D C 0.840 177.147 176.300 0.012 0.000 1.286 256 D CA -0.062 53.965 54.000 0.045 0.000 0.923 256 D CB 0.414 41.276 40.800 0.104 0.000 1.146 256 D HN 0.650 nan 8.370 nan 0.000 0.471 257 E N -0.349 119.865 120.200 0.023 0.000 2.118 257 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 257 E C 1.134 177.739 176.600 0.008 0.000 0.992 257 E CA 1.538 57.943 56.400 0.007 0.000 0.804 257 E CB -0.283 29.427 29.700 0.018 0.000 0.741 257 E HN 0.486 nan 8.360 nan 0.000 0.458 258 D N -0.925 119.519 120.400 0.073 0.000 2.097 258 D HA -0.089 4.550 4.640 -0.002 0.000 0.195 258 D C 1.840 178.054 176.300 -0.143 0.000 0.989 258 D CA 1.524 55.621 54.000 0.162 0.000 0.827 258 D CB -0.700 40.311 40.800 0.353 0.000 0.966 258 D HN 0.374 nan 8.370 nan 0.000 0.456 259 G N 0.690 109.228 108.800 -0.436 0.000 2.418 259 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 259 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 259 G C 1.723 176.348 174.900 -0.458 0.000 1.158 259 G CA 0.298 44.814 45.100 -0.974 0.000 0.771 259 G HN 0.213 nan 8.290 nan 0.000 0.545 260 R N 0.258 120.601 120.500 -0.261 0.000 2.092 260 R HA -0.025 4.314 4.340 -0.002 0.000 0.231 260 R C 2.880 178.983 176.300 -0.329 0.000 1.119 260 R CA 1.240 57.231 56.100 -0.180 0.000 0.970 260 R CB -0.420 29.847 30.300 -0.054 0.000 0.864 260 R HN 0.420 nan 8.270 nan 0.000 0.440 261 S N 1.136 116.692 115.700 -0.240 0.000 2.348 261 S HA -0.135 4.334 4.470 -0.002 0.000 0.221 261 S C 1.936 176.365 174.600 -0.286 0.000 1.033 261 S CA 1.066 59.157 58.200 -0.180 0.000 1.010 261 S CB -0.194 63.052 63.200 0.077 0.000 0.891 261 S HN 0.218 nan 8.310 nan 0.000 0.442 262 L N 1.575 122.481 121.223 -0.527 0.000 1.989 262 L HA 0.018 4.356 4.340 -0.002 0.000 0.211 262 L C 2.249 178.935 176.870 -0.307 0.000 1.071 262 L CA 1.968 56.415 54.840 -0.655 0.000 0.749 262 L CB -1.133 40.386 42.059 -0.900 0.000 0.890 262 L HN 0.475 nan 8.230 nan 0.000 0.431 263 L N -0.404 120.703 121.223 -0.192 0.000 2.042 263 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 263 L C 2.773 179.543 176.870 -0.167 0.000 1.076 263 L CA 2.264 57.065 54.840 -0.065 0.000 0.749 263 L CB -0.974 41.060 42.059 -0.041 0.000 0.893 263 L HN 0.648 nan 8.230 nan 0.000 0.432 264 S N -1.652 113.755 115.700 -0.488 0.000 2.402 264 S HA -0.237 4.232 4.470 -0.002 0.000 0.229 264 S C 1.869 176.129 174.600 -0.565 0.000 1.021 264 S CA 1.188 59.004 58.200 -0.640 0.000 0.974 264 S CB -0.628 61.999 63.200 -0.955 0.000 0.800 264 S HN 0.693 nan 8.310 nan 0.000 0.484 265 Q N 0.252 119.710 119.800 -0.572 0.000 2.172 265 Q HA 0.140 4.479 4.340 -0.002 0.000 0.200 265 Q C 2.177 177.876 176.000 -0.502 0.000 0.964 265 Q CA 1.290 56.627 55.803 -0.776 0.000 0.855 265 Q CB -0.296 28.251 28.738 -0.318 0.000 0.918 265 Q HN 0.646 nan 8.270 nan 0.000 0.444 266 M N -0.125 119.318 119.600 -0.263 0.000 2.492 266 M HA -0.028 4.451 4.480 -0.002 0.000 0.262 266 M C 1.124 177.359 176.300 -0.108 0.000 1.090 266 M CA 0.923 56.159 55.300 -0.107 0.000 1.110 266 M CB 0.342 32.917 32.600 -0.043 0.000 1.407 266 M HN 0.115 nan 8.290 nan 0.000 0.470 267 L N -0.708 120.398 121.223 -0.194 0.000 2.872 267 L HA 0.179 4.518 4.340 -0.002 0.000 0.245 267 L C -0.156 176.771 176.870 0.095 0.000 1.211 267 L CA -0.502 54.201 54.840 -0.229 0.000 1.013 267 L CB -0.437 41.408 42.059 -0.356 0.000 1.326 267 L HN 0.129 nan 8.230 nan 0.000 0.525 268 H N -0.739 118.372 119.070 0.069 0.000 2.848 268 H HA -0.009 4.545 4.556 -0.002 0.000 0.341 268 H C 0.586 175.939 175.328 0.042 0.000 1.060 268 H CA 0.184 56.255 56.048 0.038 0.000 1.444 268 H CB 0.667 30.442 29.762 0.022 0.000 1.446 268 H HN 0.014 nan 8.280 nan 0.000 0.583 269 Y N 0.733 121.090 120.300 0.094 0.000 2.070 269 Y HA -0.203 4.345 4.550 -0.003 0.000 0.280 269 Y C 1.384 176.675 175.900 -1.014 0.000 1.148 269 Y CA 1.631 59.541 58.100 -0.317 0.000 1.125 269 Y CB -0.169 38.215 38.460 -0.125 0.000 0.975 269 Y HN 0.582 nan 8.280 nan 0.000 0.492 270 D N 0.735 120.748 120.400 -0.644 0.000 2.368 270 D HA 0.002 4.641 4.640 -0.002 0.000 0.268 270 D C -1.939 174.167 176.300 -0.322 0.000 1.298 270 D CA -1.626 51.918 54.000 -0.759 0.000 0.938 270 D CB 1.000 41.646 40.800 -0.256 0.000 1.101 270 D HN 0.057 nan 8.370 nan 0.000 0.509 271 P HA -0.146 nan 4.420 nan 0.000 0.217 271 P C 1.090 178.413 177.300 0.038 0.000 1.148 271 P CA 0.860 63.940 63.100 -0.034 0.000 0.828 271 P CB 0.235 31.973 31.700 0.064 0.000 0.783 272 N N -1.178 117.549 118.700 0.044 0.000 2.457 272 N HA -0.062 4.677 4.740 -0.002 0.000 0.180 272 N C 1.247 176.796 175.510 0.065 0.000 1.050 272 N CA 0.796 53.885 53.050 0.065 0.000 0.906 272 N CB 0.126 38.660 38.487 0.079 0.000 0.968 272 N HN 0.099 nan 8.380 nan 0.000 0.445 273 K N 0.664 121.098 120.400 0.056 0.000 2.352 273 K HA 0.081 4.399 4.320 -0.002 0.000 0.194 273 K C 0.682 177.395 176.600 0.189 0.000 1.038 273 K CA -0.164 56.176 56.287 0.088 0.000 1.023 273 K CB 0.429 32.940 32.500 0.019 0.000 0.840 273 K HN 0.108 nan 8.250 nan 0.000 0.519 274 R N 1.734 122.334 120.500 0.167 0.000 2.623 274 R HA 0.075 4.413 4.340 -0.002 0.000 0.271 274 R C 0.125 176.503 176.300 0.130 0.000 1.043 274 R CA -0.028 56.178 56.100 0.177 0.000 1.083 274 R CB 0.195 30.587 30.300 0.153 0.000 0.974 274 R HN 0.044 nan 8.270 nan 0.000 0.436 275 I N 3.457 124.080 120.570 0.088 0.000 2.710 275 I HA -0.078 4.091 4.170 -0.002 0.000 0.286 275 I C 0.336 176.518 176.117 0.109 0.000 1.181 275 I CA 0.468 61.822 61.300 0.090 0.000 1.430 275 I CB 0.747 38.783 38.000 0.059 0.000 1.367 275 I HN 0.822 nan 8.210 nan 0.000 0.577 276 S N 5.810 121.578 115.700 0.115 0.000 2.645 276 S HA 0.397 4.866 4.470 -0.002 0.000 0.266 276 S C 1.046 175.732 174.600 0.143 0.000 1.258 276 S CA -0.206 58.073 58.200 0.132 0.000 0.990 276 S CB 1.642 64.910 63.200 0.114 0.000 0.967 276 S HN 0.790 nan 8.310 nan 0.000 0.556 277 A N 1.254 124.179 122.820 0.174 0.000 1.902 277 A HA -0.069 4.249 4.320 -0.002 0.000 0.217 277 A C 2.115 179.743 177.584 0.074 0.000 1.181 277 A CA 1.943 54.050 52.037 0.117 0.000 0.623 277 A CB -1.043 18.011 19.000 0.090 0.000 0.818 277 A HN 0.871 nan 8.150 nan 0.000 0.443 278 K N 0.228 120.676 120.400 0.081 0.000 2.009 278 K HA -0.056 4.262 4.320 -0.002 0.000 0.210 278 K C 2.042 178.696 176.600 0.089 0.000 1.049 278 K CA 1.879 58.203 56.287 0.062 0.000 0.929 278 K CB -0.654 31.884 32.500 0.064 0.000 0.714 278 K HN 0.324 nan 8.250 nan 0.000 0.440 279 A N 0.434 123.319 122.820 0.107 0.000 1.902 279 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 279 A C 2.365 180.059 177.584 0.183 0.000 1.181 279 A CA 2.101 54.215 52.037 0.129 0.000 0.623 279 A CB -1.114 17.957 19.000 0.118 0.000 0.818 279 A HN 0.450 nan 8.150 nan 0.000 0.443 280 A N -0.229 122.705 122.820 0.190 0.000 1.940 280 A HA -0.075 4.244 4.320 -0.002 0.000 0.219 280 A C 2.078 179.914 177.584 0.420 0.000 1.176 280 A CA 1.498 53.700 52.037 0.275 0.000 0.631 280 A CB -0.626 18.504 19.000 0.217 0.000 0.814 280 A HN 0.491 nan 8.150 nan 0.000 0.446 281 L N -1.113 120.261 121.223 0.251 0.000 2.265 281 L HA -0.160 4.179 4.340 -0.002 0.000 0.215 281 L C 2.686 179.793 176.870 0.395 0.000 1.117 281 L CA 0.825 55.800 54.840 0.224 0.000 0.782 281 L CB -0.288 41.763 42.059 -0.012 0.000 0.914 281 L HN 0.448 nan 8.230 nan 0.000 0.441 282 A N -2.396 120.615 122.820 0.318 0.000 2.238 282 A HA -0.044 4.275 4.320 -0.002 0.000 0.210 282 A C 0.984 178.735 177.584 0.278 0.000 1.179 282 A CA -0.146 52.047 52.037 0.260 0.000 0.827 282 A CB -0.479 18.619 19.000 0.163 0.000 0.856 282 A HN 0.298 nan 8.150 nan 0.000 0.488 283 H N 0.784 120.023 119.070 0.282 0.000 2.928 283 H HA 0.055 4.610 4.556 -0.002 0.000 0.338 283 H C -1.733 173.681 175.328 0.142 0.000 1.047 283 H CA -0.942 55.216 56.048 0.182 0.000 1.435 283 H CB 1.037 30.886 29.762 0.145 0.000 1.428 283 H HN 0.009 nan 8.280 nan 0.000 0.590 284 P HA -0.193 nan 4.420 nan 0.000 0.219 284 P C 1.346 178.716 177.300 0.116 0.000 1.144 284 P CA 0.872 63.954 63.100 -0.031 0.000 0.806 284 P CB -0.181 31.429 31.700 -0.150 0.000 0.771 285 F N -0.579 119.443 119.950 0.120 0.000 2.202 285 F HA -0.158 4.368 4.527 -0.002 0.000 0.301 285 F C 1.399 176.986 175.800 -0.356 0.000 1.082 285 F CA 1.361 59.253 58.000 -0.179 0.000 1.313 285 F CB -0.661 38.064 39.000 -0.459 0.000 1.024 285 F HN -0.152 nan 8.300 nan 0.000 0.495 286 F N -0.198 119.758 119.950 0.009 0.000 2.732 286 F HA 0.134 4.660 4.527 -0.002 0.000 0.303 286 F C 2.225 177.881 175.800 -0.240 0.000 1.110 286 F CA 0.015 57.873 58.000 -0.237 0.000 1.355 286 F CB -1.125 37.790 39.000 -0.141 0.000 1.081 286 F HN 0.051 nan 8.300 nan 0.000 0.565 287 Q N 1.084 120.871 119.800 -0.021 0.000 2.197 287 Q HA -0.214 4.125 4.340 -0.002 0.000 0.207 287 Q C 0.694 176.643 176.000 -0.086 0.000 0.984 287 Q CA 1.878 57.661 55.803 -0.034 0.000 0.869 287 Q CB -0.107 28.617 28.738 -0.023 0.000 0.906 287 Q HN 0.484 nan 8.270 nan 0.000 0.426 288 D N -0.656 119.664 120.400 -0.133 0.000 2.643 288 D HA 0.040 4.678 4.640 -0.002 0.000 0.244 288 D C -0.010 176.181 176.300 -0.182 0.000 1.257 288 D CA -0.316 53.601 54.000 -0.138 0.000 0.831 288 D CB -0.160 40.571 40.800 -0.116 0.000 1.043 288 D HN -0.048 nan 8.370 nan 0.000 0.488 289 V N 1.445 121.216 119.914 -0.238 0.000 2.740 289 V HA 0.410 4.529 4.120 -0.002 0.000 0.303 289 V C 0.316 176.272 176.094 -0.230 0.000 1.054 289 V CA 0.687 62.814 62.300 -0.288 0.000 1.106 289 V CB 0.853 32.357 31.823 -0.531 0.000 0.957 289 V HN 0.596 nan 8.190 nan 0.000 0.486 290 T N 3.219 117.673 114.554 -0.167 0.000 2.831 290 T HA 0.489 4.838 4.350 -0.002 0.000 0.287 290 T C -0.520 174.132 174.700 -0.081 0.000 1.070 290 T CA -0.874 61.160 62.100 -0.110 0.000 1.010 290 T CB 1.659 70.475 68.868 -0.087 0.000 1.264 290 T HN 0.641 nan 8.240 nan 0.000 0.532 291 K N 2.245 122.615 120.400 -0.051 0.000 2.606 291 K HA 0.353 4.672 4.320 -0.002 0.000 0.196 291 K C -2.360 174.219 176.600 -0.036 0.000 1.048 291 K CA -1.761 54.509 56.287 -0.027 0.000 1.017 291 K CB 0.435 32.938 32.500 0.004 0.000 1.413 291 K HN 0.518 nan 8.250 nan 0.000 0.568 292 P HA 0.109 nan 4.420 nan 0.000 0.276 292 P C -0.307 176.961 177.300 -0.053 0.000 1.252 292 P CA -0.563 62.503 63.100 -0.057 0.000 0.802 292 P CB 1.234 32.893 31.700 -0.069 0.000 1.035 293 V N -1.952 117.944 119.914 -0.030 0.000 2.612 293 V HA 0.608 4.727 4.120 -0.002 0.000 0.301 293 V C -2.160 173.944 176.094 0.017 0.000 1.046 293 V CA -2.157 60.140 62.300 -0.006 0.000 0.946 293 V CB 0.887 32.716 31.823 0.010 0.000 1.003 293 V HN 0.522 nan 8.190 nan 0.000 0.459 294 P HA 0.323 nan 4.420 nan 0.000 0.278 294 P C -1.058 176.371 177.300 0.215 0.000 1.258 294 P CA -0.328 62.844 63.100 0.121 0.000 0.811 294 P CB 0.847 32.476 31.700 -0.119 0.000 1.063 295 H N 1.571 120.748 119.070 0.178 0.000 2.690 295 H HA 0.366 4.920 4.556 -0.002 0.000 0.280 295 H C -0.483 174.948 175.328 0.171 0.000 1.138 295 H CA -0.628 55.496 56.048 0.127 0.000 1.241 295 H CB 0.169 29.991 29.762 0.099 0.000 1.394 295 H HN 0.233 nan 8.280 nan 0.000 0.489 296 L N 4.822 126.093 121.223 0.079 0.000 2.289 296 L HA 0.360 4.698 4.340 -0.002 0.000 0.285 296 L C 0.659 177.480 176.870 -0.081 0.000 1.049 296 L CA -0.586 54.277 54.840 0.039 0.000 0.804 296 L CB 1.608 43.682 42.059 0.024 0.000 1.195 296 L HN 0.447 nan 8.230 nan 0.000 0.428 297 R N 4.799 125.271 120.500 -0.046 0.000 2.391 297 R HA 0.412 4.751 4.340 -0.002 0.000 0.310 297 R C -0.592 175.700 176.300 -0.013 0.000 1.174 297 R CA -0.426 55.634 56.100 -0.066 0.000 1.118 297 R CB 0.142 30.413 30.300 -0.048 0.000 1.134 297 R HN 0.662 nan 8.270 nan 0.000 0.524 298 L N 0.000 121.210 121.223 -0.022 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 298 L CA 0.000 54.848 54.840 0.014 0.000 0.813 298 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502