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 3gvx_1_B DATA FIRST_RESID 1 DATA SEQUENCE LDVYVNFPAD GHVREIAKTV LDGFDLHWYP DYYDAEAQVI KDRYVLGKRT DATA SEQUENCE KXIQAISAGV DHIDVNGIPE NVVLCSNAGA YSISVAEHAF ALLLAHAKNI DATA SEQUENCE LENNELXKAG IFRQSPTTLL YGKALGILGY GGIGRRVAHL AKAFGXRVIA DATA SEQUENCE YTRSSVDQNV DVISESPADL FRQSDFVLIA IPLTDKTRGX VNSRLLANAR DATA SEQUENCE KNLTIVNVAR ADVVSKPDXI GFLKERSDVW YLSDVWWNEP EITETNLRNA DATA SEQUENCE ILSPHVAGGX SGEIXDIAIQ LAFENVRNFF EGEGHHHHHH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.831 176.870 -0.065 0.000 1.165 1 L CA 0.000 54.705 54.840 -0.226 0.000 0.813 1 L CB 0.000 41.880 42.059 -0.298 0.000 0.961 2 D N 1.366 121.813 120.400 0.077 0.000 4.704 2 D HA -0.058 4.583 4.640 0.002 0.000 0.225 2 D C -0.675 175.709 176.300 0.140 0.000 1.436 2 D CA 0.696 54.802 54.000 0.177 0.000 1.085 2 D CB -0.236 40.680 40.800 0.193 0.000 0.518 2 D HN 0.199 nan 8.370 nan 0.000 0.246 3 V N 2.701 122.714 119.914 0.165 0.000 2.808 3 V HA 0.522 4.643 4.120 0.002 0.000 0.308 3 V C -0.911 175.227 176.094 0.073 0.000 1.099 3 V CA -0.865 61.473 62.300 0.063 0.000 0.920 3 V CB 2.399 34.182 31.823 -0.066 0.000 1.014 3 V HN 0.491 nan 8.190 nan 0.000 0.425 4 Y N 3.908 124.141 120.300 -0.110 0.000 2.338 4 Y HA 0.692 5.243 4.550 0.002 0.000 0.333 4 Y C -0.606 175.160 175.900 -0.223 0.000 0.968 4 Y CA -0.997 57.002 58.100 -0.167 0.000 1.123 4 Y CB 1.966 40.341 38.460 -0.142 0.000 1.165 4 Y HN 0.384 nan 8.280 nan 0.000 0.452 5 V N 6.623 125.968 119.914 -0.948 0.000 2.339 5 V HA 0.094 4.215 4.120 0.002 0.000 0.261 5 V C 0.374 175.778 176.094 -1.149 0.000 1.058 5 V CA -0.537 61.172 62.300 -0.986 0.000 0.897 5 V CB 0.506 31.694 31.823 -1.059 0.000 1.052 5 V HN 0.753 nan 8.190 nan 0.000 0.480 6 N N 5.463 123.649 118.700 -0.855 0.000 2.652 6 N HA 0.225 4.966 4.740 0.002 0.000 0.259 6 N C -0.710 174.635 175.510 -0.275 0.000 1.240 6 N CA -0.100 52.670 53.050 -0.468 0.000 0.951 6 N CB -0.498 37.975 38.487 -0.023 0.000 1.281 6 N HN 0.619 nan 8.380 nan 0.000 0.507 7 F N -3.536 116.241 119.950 -0.290 0.000 2.741 7 F HA 0.566 5.094 4.527 0.002 0.000 0.311 7 F C -3.040 172.770 175.800 0.016 0.000 1.149 7 F CA -2.541 55.255 58.000 -0.341 0.000 0.930 7 F CB 0.302 39.198 39.000 -0.174 0.000 1.312 7 F HN -0.203 nan 8.300 nan 0.000 0.450 8 P HA 0.416 nan 4.420 nan 0.000 0.267 8 P C -1.048 176.483 177.300 0.385 0.000 1.209 8 P CA 0.208 63.538 63.100 0.383 0.000 0.763 8 P CB 0.892 32.773 31.700 0.303 0.000 0.816 9 A N 3.016 126.015 122.820 0.297 0.000 2.449 9 A HA 0.607 4.928 4.320 0.002 0.000 0.302 9 A C -0.474 177.147 177.584 0.061 0.000 1.048 9 A CA -0.634 51.559 52.037 0.261 0.000 0.708 9 A CB 1.023 20.256 19.000 0.389 0.000 1.274 9 A HN 0.544 nan 8.150 nan 0.000 0.410 10 D N 0.723 121.162 120.400 0.066 0.000 2.478 10 D HA 0.461 5.102 4.640 0.002 0.000 0.274 10 D C 1.314 177.570 176.300 -0.073 0.000 1.234 10 D CA 0.178 54.178 54.000 -0.001 0.000 1.069 10 D CB 0.206 41.039 40.800 0.055 0.000 1.113 10 D HN 0.425 nan 8.370 nan 0.000 0.571 11 G N -2.056 106.710 108.800 -0.057 0.000 2.432 11 G HA2 -0.303 3.658 3.960 0.002 0.000 0.219 11 G HA3 -0.303 3.658 3.960 0.002 0.000 0.219 11 G C 1.354 176.269 174.900 0.026 0.000 1.135 11 G CA 1.037 46.091 45.100 -0.076 0.000 0.767 11 G HN 0.731 nan 8.290 nan 0.000 0.550 12 H N -0.307 118.746 119.070 -0.028 0.000 2.270 12 H HA -0.081 4.477 4.556 0.002 0.000 0.299 12 H C 2.718 178.077 175.328 0.051 0.000 1.077 12 H CA 1.195 57.251 56.048 0.014 0.000 1.294 12 H CB 0.196 29.978 29.762 0.034 0.000 1.371 12 H HN 0.158 nan 8.280 nan 0.000 0.491 13 V N 0.886 120.888 119.914 0.146 0.000 2.287 13 V HA -0.294 3.827 4.120 0.002 0.000 0.248 13 V C 2.542 178.735 176.094 0.164 0.000 1.053 13 V CA 2.195 64.606 62.300 0.185 0.000 1.027 13 V CB -0.575 31.412 31.823 0.273 0.000 0.646 13 V HN 0.363 nan 8.190 nan 0.000 0.447 14 R N -0.267 120.192 120.500 -0.068 0.000 2.091 14 R HA -0.203 4.138 4.340 0.002 0.000 0.238 14 R C 2.455 178.719 176.300 -0.060 0.000 1.136 14 R CA 1.954 57.898 56.100 -0.261 0.000 0.959 14 R CB -0.372 29.576 30.300 -0.586 0.000 0.856 14 R HN 0.677 nan 8.270 nan 0.000 0.437 15 E N 0.558 120.755 120.200 -0.004 0.000 2.031 15 E HA -0.212 4.139 4.350 0.002 0.000 0.193 15 E C 1.911 178.541 176.600 0.051 0.000 0.994 15 E CA 1.439 57.856 56.400 0.029 0.000 0.800 15 E CB -0.063 29.677 29.700 0.066 0.000 0.752 15 E HN 0.284 nan 8.360 nan 0.000 0.447 16 I N 1.162 121.791 120.570 0.099 0.000 2.145 16 I HA -0.356 3.815 4.170 0.002 0.000 0.244 16 I C 2.671 178.805 176.117 0.030 0.000 1.075 16 I CA 1.316 62.682 61.300 0.110 0.000 1.332 16 I CB -0.572 37.537 38.000 0.181 0.000 1.033 16 I HN 0.210 nan 8.210 nan 0.000 0.410 17 A N 1.388 124.154 122.820 -0.089 0.000 1.865 17 A HA -0.246 4.076 4.320 0.002 0.000 0.217 17 A C 2.298 179.768 177.584 -0.191 0.000 1.191 17 A CA 2.044 53.819 52.037 -0.438 0.000 0.623 17 A CB -0.589 18.125 19.000 -0.475 0.000 0.826 17 A HN 0.436 nan 8.150 nan 0.000 0.444 18 K N -0.757 119.614 120.400 -0.048 0.000 2.147 18 K HA -0.093 4.228 4.320 0.002 0.000 0.205 18 K C 1.940 178.534 176.600 -0.010 0.000 1.049 18 K CA 1.649 57.927 56.287 -0.015 0.000 0.936 18 K CB -0.537 31.968 32.500 0.007 0.000 0.722 18 K HN 0.489 nan 8.250 nan 0.000 0.446 19 T N 1.328 115.881 114.554 -0.003 0.000 2.732 19 T HA -0.062 4.289 4.350 0.002 0.000 0.261 19 T C 2.203 176.911 174.700 0.013 0.000 1.040 19 T CA 1.003 63.113 62.100 0.017 0.000 1.145 19 T CB -0.204 68.684 68.868 0.034 0.000 0.866 19 T HN -0.055 nan 8.240 nan 0.000 0.427 20 V N 1.393 121.306 119.914 -0.001 0.000 2.358 20 V HA 0.007 4.128 4.120 0.002 0.000 0.246 20 V C 1.798 177.854 176.094 -0.062 0.000 1.047 20 V CA 1.398 63.696 62.300 -0.004 0.000 1.035 20 V CB -0.520 31.324 31.823 0.035 0.000 0.658 20 V HN 0.421 nan 8.190 nan 0.000 0.452 21 L N 1.200 122.337 121.223 -0.144 0.000 2.912 21 L HA 0.228 4.569 4.340 0.002 0.000 0.240 21 L C 0.566 177.465 176.870 0.048 0.000 1.262 21 L CA -0.205 54.492 54.840 -0.239 0.000 1.058 21 L CB -0.201 41.577 42.059 -0.469 0.000 1.383 21 L HN 0.403 nan 8.230 nan 0.000 0.512 22 D N 1.088 121.539 120.400 0.084 0.000 2.382 22 D HA 0.106 4.747 4.640 0.002 0.000 0.259 22 D C 0.883 177.303 176.300 0.200 0.000 1.224 22 D CA 0.890 54.957 54.000 0.111 0.000 0.894 22 D CB 1.363 42.202 40.800 0.065 0.000 1.127 22 D HN 0.350 nan 8.370 nan 0.000 0.487 23 G N 2.399 111.311 108.800 0.187 0.000 2.183 23 G HA2 -0.129 3.832 3.960 0.002 0.000 0.168 23 G HA3 -0.129 3.832 3.960 0.002 0.000 0.168 23 G C -0.468 174.443 174.900 0.018 0.000 1.008 23 G CA -0.477 44.685 45.100 0.102 0.000 0.677 23 G HN 0.451 nan 8.290 nan 0.000 0.498 24 F N 1.474 121.393 119.950 -0.053 0.000 2.551 24 F HA 0.507 5.035 4.527 0.002 0.000 0.316 24 F C -0.154 175.591 175.800 -0.091 0.000 1.089 24 F CA -1.513 56.441 58.000 -0.075 0.000 0.915 24 F CB 1.550 40.500 39.000 -0.084 0.000 1.186 24 F HN -0.101 nan 8.300 nan 0.000 0.456 25 D N 3.539 123.981 120.400 0.069 0.000 2.308 25 D HA 0.407 5.048 4.640 0.002 0.000 0.251 25 D C -0.481 175.765 176.300 -0.090 0.000 1.127 25 D CA 0.060 54.029 54.000 -0.051 0.000 0.876 25 D CB 1.633 42.390 40.800 -0.071 0.000 1.176 25 D HN 0.285 nan 8.370 nan 0.000 0.446 26 L N 2.616 123.698 121.223 -0.235 0.000 2.334 26 L HA 0.390 4.731 4.340 0.002 0.000 0.273 26 L C 0.198 176.709 176.870 -0.599 0.000 1.013 26 L CA -0.757 53.888 54.840 -0.324 0.000 0.816 26 L CB 1.699 43.631 42.059 -0.213 0.000 1.278 26 L HN 0.275 nan 8.230 nan 0.000 0.431 27 H N 0.723 119.567 119.070 -0.376 0.000 2.717 27 H HA 0.348 4.905 4.556 0.002 0.000 0.366 27 H C -1.630 173.453 175.328 -0.408 0.000 1.132 27 H CA -0.623 55.328 56.048 -0.163 0.000 1.180 27 H CB 1.989 31.784 29.762 0.056 0.000 1.678 27 H HN 0.498 nan 8.280 nan 0.000 0.537 28 W N 1.428 122.851 121.300 0.206 0.000 2.736 28 W HA 0.238 4.899 4.660 0.002 0.000 0.335 28 W C -0.261 176.390 176.519 0.221 0.000 1.059 28 W CA -0.951 56.447 57.345 0.089 0.000 1.226 28 W CB 0.788 30.254 29.460 0.010 0.000 1.416 28 W HN 0.459 nan 8.180 nan 0.000 0.505 29 Y N 5.419 125.827 120.300 0.181 0.000 2.597 29 Y HA 0.138 4.689 4.550 0.002 0.000 0.336 29 Y C -1.121 174.927 175.900 0.247 0.000 1.216 29 Y CA -1.279 56.957 58.100 0.227 0.000 1.463 29 Y CB 0.730 39.209 38.460 0.032 0.000 1.303 29 Y HN 0.221 nan 8.280 nan 0.000 0.576 30 P HA 0.097 nan 4.420 nan 0.000 0.243 30 P C -1.013 176.263 177.300 -0.039 0.000 1.672 30 P CA 0.159 62.805 63.100 -0.756 0.000 1.000 30 P CB 0.167 31.262 31.700 -1.008 0.000 1.562 31 D N 0.733 121.235 120.400 0.170 0.000 2.767 31 D HA 0.035 4.676 4.640 0.002 0.000 0.241 31 D C 0.262 176.684 176.300 0.205 0.000 1.187 31 D CA -0.556 53.558 54.000 0.190 0.000 0.999 31 D CB -0.367 40.539 40.800 0.177 0.000 1.042 31 D HN 0.206 nan 8.370 nan 0.000 0.510 32 Y N 1.988 122.292 120.300 0.005 0.000 2.993 32 Y HA -0.082 4.469 4.550 0.002 0.000 0.340 32 Y C -1.013 174.646 175.900 -0.401 0.000 1.273 32 Y CA 0.600 58.424 58.100 -0.460 0.000 1.545 32 Y CB 0.217 38.519 38.460 -0.263 0.000 1.275 32 Y HN 0.263 nan 8.280 nan 0.000 0.617 33 Y N 5.193 124.173 120.300 -2.201 0.000 2.436 33 Y HA 0.189 4.740 4.550 0.002 0.000 0.327 33 Y C -1.125 173.886 175.900 -1.482 0.000 1.138 33 Y CA -1.564 55.671 58.100 -1.441 0.000 1.042 33 Y CB 0.886 38.638 38.460 -1.181 0.000 1.302 33 Y HN 0.672 nan 8.280 nan 0.000 0.439 34 D N 4.733 124.228 120.400 -1.510 0.000 2.482 34 D HA 0.351 4.992 4.640 0.002 0.000 0.244 34 D C -0.295 175.490 176.300 -0.858 0.000 1.242 34 D CA 0.679 54.172 54.000 -0.845 0.000 1.097 34 D CB -0.094 40.416 40.800 -0.484 0.000 1.109 34 D HN 0.680 nan 8.370 nan 0.000 0.510 35 A N 2.871 125.391 122.820 -0.501 0.000 2.269 35 A HA 0.328 4.649 4.320 0.002 0.000 0.327 35 A C 1.242 178.790 177.584 -0.060 0.000 1.112 35 A CA -0.526 51.409 52.037 -0.170 0.000 0.865 35 A CB 0.915 19.948 19.000 0.055 0.000 1.227 35 A HN 0.452 nan 8.150 nan 0.000 0.498 36 E N -0.318 119.873 120.200 -0.015 0.000 2.152 36 E HA 0.076 4.427 4.350 0.002 0.000 0.192 36 E C 0.605 177.286 176.600 0.135 0.000 0.983 36 E CA 1.094 57.515 56.400 0.035 0.000 0.818 36 E CB 0.089 29.756 29.700 -0.056 0.000 0.758 36 E HN 0.673 nan 8.360 nan 0.000 0.467 37 A N 1.067 123.950 122.820 0.105 0.000 2.355 37 A HA 0.451 4.772 4.320 0.002 0.000 0.317 37 A C -0.914 176.736 177.584 0.110 0.000 1.094 37 A CA -0.491 51.650 52.037 0.172 0.000 0.764 37 A CB 1.533 20.703 19.000 0.284 0.000 1.230 37 A HN 0.034 nan 8.150 nan 0.000 0.448 38 Q N 1.647 121.503 119.800 0.092 0.000 2.321 38 Q HA 0.610 4.951 4.340 0.002 0.000 0.270 38 Q C -1.821 174.215 176.000 0.061 0.000 1.032 38 Q CA -0.536 55.324 55.803 0.096 0.000 0.784 38 Q CB 2.099 30.931 28.738 0.158 0.000 1.264 38 Q HN 0.563 nan 8.270 nan 0.000 0.448 39 V N 6.002 125.931 119.914 0.024 0.000 2.435 39 V HA 0.565 4.686 4.120 0.002 0.000 0.290 39 V C 0.117 176.339 176.094 0.213 0.000 1.030 39 V CA -0.461 61.894 62.300 0.093 0.000 0.881 39 V CB 1.002 32.891 31.823 0.110 0.000 0.983 39 V HN 0.763 nan 8.190 nan 0.000 0.445 40 I N 1.350 122.091 120.570 0.284 0.000 3.264 40 I HA 0.653 4.824 4.170 0.002 0.000 0.315 40 I C 0.104 176.296 176.117 0.124 0.000 1.154 40 I CA -0.915 60.577 61.300 0.320 0.000 0.962 40 I CB 2.593 40.706 38.000 0.189 0.000 1.265 40 I HN 0.376 nan 8.210 nan 0.000 0.463 41 K N 0.300 120.699 120.400 -0.002 0.000 2.324 41 K HA 0.238 4.559 4.320 0.002 0.000 0.222 41 K C 0.271 176.889 176.600 0.030 0.000 1.107 41 K CA 0.325 56.534 56.287 -0.129 0.000 0.873 41 K CB 0.182 32.492 32.500 -0.317 0.000 1.270 41 K HN 0.647 nan 8.250 nan 0.000 0.456 42 D N -0.260 120.151 120.400 0.018 0.000 2.469 42 D HA 0.111 4.752 4.640 0.002 0.000 0.240 42 D C 0.152 176.422 176.300 -0.049 0.000 1.087 42 D CA 0.373 54.382 54.000 0.015 0.000 0.876 42 D CB 0.884 41.722 40.800 0.064 0.000 1.160 42 D HN -0.045 nan 8.370 nan 0.000 0.497 43 R N 0.231 120.712 120.500 -0.030 0.000 2.686 43 R HA 0.439 4.780 4.340 0.002 0.000 0.286 43 R C -1.049 175.255 176.300 0.006 0.000 0.969 43 R CA -0.829 55.208 56.100 -0.105 0.000 0.898 43 R CB 1.994 32.225 30.300 -0.115 0.000 1.183 43 R HN -0.035 nan 8.270 nan 0.000 0.456 44 Y N -1.541 118.784 120.300 0.042 0.000 2.602 44 Y HA 0.793 5.344 4.550 0.002 0.000 0.330 44 Y C -0.657 175.300 175.900 0.096 0.000 1.114 44 Y CA -1.380 56.766 58.100 0.076 0.000 1.182 44 Y CB 1.019 39.503 38.460 0.040 0.000 1.305 44 Y HN 0.115 nan 8.280 nan 0.000 0.502 45 V N 3.393 123.537 119.914 0.384 0.000 2.447 45 V HA 0.275 4.396 4.120 0.002 0.000 0.292 45 V C -0.319 175.950 176.094 0.293 0.000 1.021 45 V CA -0.931 61.528 62.300 0.265 0.000 0.850 45 V CB 1.289 33.273 31.823 0.269 0.000 1.005 45 V HN 0.725 nan 8.190 nan 0.000 0.426 46 L N 4.277 125.642 121.223 0.237 0.000 2.426 46 L HA 0.616 4.957 4.340 0.002 0.000 0.271 46 L C 1.040 177.970 176.870 0.099 0.000 1.169 46 L CA 0.544 55.480 54.840 0.160 0.000 0.836 46 L CB 0.630 42.767 42.059 0.129 0.000 1.112 46 L HN 0.780 nan 8.230 nan 0.000 0.465 47 G N 1.632 110.482 108.800 0.083 0.000 3.176 47 G HA2 0.389 4.350 3.960 0.002 0.000 0.272 47 G HA3 0.389 4.350 3.960 0.002 0.000 0.272 47 G C 0.033 174.939 174.900 0.010 0.000 1.349 47 G CA -0.450 44.683 45.100 0.056 0.000 0.953 47 G HN 0.581 nan 8.290 nan 0.000 0.559 48 K N -0.903 119.486 120.400 -0.018 0.000 2.334 48 K HA 0.146 4.467 4.320 0.002 0.000 0.195 48 K C 1.961 178.544 176.600 -0.028 0.000 1.045 48 K CA 0.197 56.470 56.287 -0.024 0.000 1.004 48 K CB 0.331 32.811 32.500 -0.035 0.000 0.837 48 K HN 0.230 nan 8.250 nan 0.000 0.510 49 R N 0.338 120.810 120.500 -0.047 0.000 2.397 49 R HA 0.116 4.457 4.340 0.002 0.000 0.241 49 R C -0.214 176.084 176.300 -0.004 0.000 0.914 49 R CA -0.007 56.071 56.100 -0.038 0.000 1.071 49 R CB 0.713 30.962 30.300 -0.085 0.000 1.116 49 R HN -0.050 nan 8.270 nan 0.000 0.524 50 T N 2.332 116.887 114.554 0.002 0.000 2.871 50 T HA 0.058 4.409 4.350 0.002 0.000 0.296 50 T C 0.236 174.963 174.700 0.046 0.000 0.998 50 T CA 0.739 62.854 62.100 0.025 0.000 1.162 50 T CB 0.747 69.625 68.868 0.016 0.000 0.947 50 T HN 0.098 nan 8.240 nan 0.000 0.536 54 Q N 4.995 124.761 119.800 -0.057 0.000 2.368 54 Q HA 0.770 5.111 4.340 0.002 0.000 0.263 54 Q C -0.659 175.346 176.000 0.008 0.000 1.009 54 Q CA -0.275 55.502 55.803 -0.042 0.000 0.818 54 Q CB 1.840 30.550 28.738 -0.046 0.000 1.239 54 Q HN 0.709 nan 8.270 nan 0.000 0.464 55 A N 3.997 126.822 122.820 0.009 0.000 2.371 55 A HA 0.399 4.720 4.320 0.002 0.000 0.257 55 A C 0.684 178.269 177.584 0.001 0.000 1.089 55 A CA -0.317 51.731 52.037 0.018 0.000 0.794 55 A CB -0.039 18.972 19.000 0.018 0.000 1.029 55 A HN 1.019 nan 8.150 nan 0.000 0.488 56 I N 0.184 120.733 120.570 -0.036 0.000 3.728 56 I HA 0.123 4.294 4.170 0.002 0.000 0.307 56 I C 0.872 176.954 176.117 -0.058 0.000 1.276 56 I CA 0.409 61.657 61.300 -0.086 0.000 1.285 56 I CB -0.212 37.683 38.000 -0.175 0.000 1.038 56 I HN 0.439 nan 8.210 nan 0.000 0.445 57 S N 0.929 116.621 115.700 -0.013 0.000 2.693 57 S HA 0.699 5.170 4.470 0.002 0.000 0.276 57 S C 1.287 175.905 174.600 0.031 0.000 1.192 57 S CA -0.218 57.985 58.200 0.005 0.000 0.994 57 S CB 1.824 65.046 63.200 0.037 0.000 1.012 57 S HN 0.246 nan 8.310 nan 0.000 0.550 58 A N 1.102 123.933 122.820 0.018 0.000 1.929 58 A HA 0.406 4.727 4.320 0.002 0.000 0.216 58 A C 1.214 178.812 177.584 0.022 0.000 1.176 58 A CA 0.941 52.992 52.037 0.023 0.000 0.628 58 A CB -1.204 17.809 19.000 0.021 0.000 0.816 58 A HN 1.162 nan 8.150 nan 0.000 0.444 59 G N -1.806 107.019 108.800 0.042 0.000 2.489 59 G HA2 0.473 4.434 3.960 0.002 0.000 0.327 59 G HA3 0.473 4.434 3.960 0.002 0.000 0.327 59 G C 0.195 175.183 174.900 0.147 0.000 1.189 59 G CA 0.376 45.512 45.100 0.059 0.000 0.962 59 G HN 0.797 nan 8.290 nan 0.000 0.486 60 V N -2.125 117.835 119.914 0.077 0.000 3.346 60 V HA 0.237 4.358 4.120 0.002 0.000 0.309 60 V C 0.825 176.909 176.094 -0.017 0.000 1.457 60 V CA 0.193 62.485 62.300 -0.014 0.000 1.069 60 V CB 0.399 32.183 31.823 -0.065 0.000 0.944 60 V HN 0.460 nan 8.190 nan 0.000 0.449 61 D N 2.454 122.913 120.400 0.098 0.000 2.265 61 D HA -0.185 4.457 4.640 0.002 0.000 0.208 61 D C 1.698 178.054 176.300 0.093 0.000 0.977 61 D CA 2.305 56.349 54.000 0.072 0.000 0.871 61 D CB -0.188 40.653 40.800 0.067 0.000 0.925 61 D HN 0.983 nan 8.370 nan 0.000 0.485 62 H N -1.262 117.801 119.070 -0.011 0.000 2.539 62 H HA 0.325 4.882 4.556 0.002 0.000 0.267 62 H C 0.685 176.012 175.328 -0.001 0.000 0.982 62 H CA -0.326 55.715 56.048 -0.012 0.000 1.146 62 H CB 0.015 29.764 29.762 -0.023 0.000 1.382 62 H HN 0.013 nan 8.280 nan 0.000 0.577 63 I N 1.536 121.905 120.570 -0.335 0.000 2.437 63 I HA 0.013 4.184 4.170 0.002 0.000 0.298 63 I C 0.011 176.108 176.117 -0.034 0.000 0.984 63 I CA -0.891 60.276 61.300 -0.221 0.000 1.214 63 I CB 1.377 39.237 38.000 -0.233 0.000 1.365 63 I HN 0.117 nan 8.210 nan 0.000 0.469 64 D N 5.514 125.939 120.400 0.041 0.000 2.662 64 D HA 0.027 4.668 4.640 0.002 0.000 0.228 64 D C 1.075 177.487 176.300 0.186 0.000 1.093 64 D CA 0.152 54.208 54.000 0.094 0.000 1.075 64 D CB 0.295 41.120 40.800 0.042 0.000 1.122 64 D HN 0.287 nan 8.370 nan 0.000 0.475 65 V N 2.262 122.220 119.914 0.073 0.000 2.332 65 V HA -0.263 3.858 4.120 0.002 0.000 0.248 65 V C 2.488 178.586 176.094 0.007 0.000 1.055 65 V CA 1.681 63.989 62.300 0.013 0.000 1.038 65 V CB -0.727 31.080 31.823 -0.026 0.000 0.651 65 V HN 0.630 nan 8.190 nan 0.000 0.450 66 N N 1.174 119.887 118.700 0.021 0.000 2.205 66 N HA -0.160 4.581 4.740 0.002 0.000 0.186 66 N C 1.716 177.244 175.510 0.030 0.000 1.015 66 N CA 1.654 54.713 53.050 0.015 0.000 0.862 66 N CB -0.166 38.331 38.487 0.016 0.000 0.986 66 N HN 0.544 nan 8.380 nan 0.000 0.429 67 G N 0.244 109.091 108.800 0.079 0.000 2.920 67 G HA2 0.139 4.100 3.960 0.002 0.000 0.208 67 G HA3 0.139 4.100 3.960 0.002 0.000 0.208 67 G C 0.712 175.665 174.900 0.088 0.000 1.159 67 G CA -0.301 44.872 45.100 0.121 0.000 0.784 67 G HN 0.229 nan 8.290 nan 0.000 0.535 68 I N 1.902 122.453 120.570 -0.031 0.000 2.352 68 I HA 0.193 4.364 4.170 0.002 0.000 0.290 68 I C -1.974 174.080 176.117 -0.106 0.000 1.036 68 I CA -1.943 59.248 61.300 -0.183 0.000 1.336 68 I CB 1.477 39.291 38.000 -0.310 0.000 1.407 68 I HN -0.096 nan 8.210 nan 0.000 0.497 69 P HA -0.062 nan 4.420 nan 0.000 0.266 69 P C 0.631 177.897 177.300 -0.057 0.000 1.193 69 P CA 0.005 63.073 63.100 -0.052 0.000 0.770 69 P CB 0.665 32.341 31.700 -0.039 0.000 0.836 70 E N 3.114 123.293 120.200 -0.036 0.000 2.147 70 E HA -0.294 4.057 4.350 0.002 0.000 0.199 70 E C 1.372 177.955 176.600 -0.028 0.000 1.005 70 E CA 2.061 58.443 56.400 -0.031 0.000 0.810 70 E CB -0.450 29.239 29.700 -0.019 0.000 0.736 70 E HN 0.488 nan 8.360 nan 0.000 0.460 71 N N -0.098 118.589 118.700 -0.022 0.000 2.463 71 N HA -0.053 4.688 4.740 0.002 0.000 0.181 71 N C -0.166 175.338 175.510 -0.011 0.000 1.078 71 N CA 0.347 53.392 53.050 -0.008 0.000 0.902 71 N CB 0.103 38.592 38.487 0.003 0.000 0.970 71 N HN 0.001 nan 8.380 nan 0.000 0.451 72 V N 2.096 121.983 119.914 -0.045 0.000 2.406 72 V HA 0.196 4.318 4.120 0.002 0.000 0.272 72 V C 0.261 176.291 176.094 -0.106 0.000 1.043 72 V CA -0.803 61.452 62.300 -0.075 0.000 0.915 72 V CB 1.567 33.315 31.823 -0.124 0.000 0.988 72 V HN -0.093 nan 8.190 nan 0.000 0.466 73 V N 6.562 126.409 119.914 -0.111 0.000 2.461 73 V HA 0.288 4.409 4.120 0.002 0.000 0.275 73 V C -0.047 175.907 176.094 -0.232 0.000 1.047 73 V CA -0.337 61.875 62.300 -0.147 0.000 0.955 73 V CB 1.384 33.154 31.823 -0.089 0.000 0.988 73 V HN 0.668 nan 8.190 nan 0.000 0.471 74 L N 6.971 128.067 121.223 -0.211 0.000 2.272 74 L HA 0.601 4.942 4.340 0.002 0.000 0.289 74 L C -0.301 176.437 176.870 -0.219 0.000 1.032 74 L CA 0.396 55.109 54.840 -0.212 0.000 0.810 74 L CB 0.800 42.744 42.059 -0.193 0.000 1.205 74 L HN 0.755 nan 8.230 nan 0.000 0.422 75 C N 2.839 122.047 119.300 -0.153 0.000 2.529 75 C HA 0.896 5.358 4.460 0.002 0.000 0.329 75 C C 0.453 175.541 174.990 0.164 0.000 1.194 75 C CA -0.491 58.540 59.018 0.021 0.000 1.779 75 C CB 1.431 29.195 27.740 0.040 0.000 2.322 75 C HN 0.957 nan 8.230 nan 0.000 0.500 76 S N 0.907 116.920 115.700 0.521 0.000 2.798 76 S HA 0.643 5.114 4.470 0.002 0.000 0.312 76 S C -0.902 173.828 174.600 0.217 0.000 1.122 76 S CA -0.542 57.811 58.200 0.254 0.000 0.949 76 S CB 1.183 64.492 63.200 0.181 0.000 1.235 76 S HN 0.731 nan 8.310 nan 0.000 0.552 77 N N -0.601 118.156 118.700 0.095 0.000 2.762 77 N HA 0.570 5.311 4.740 0.002 0.000 0.252 77 N C -0.331 175.189 175.510 0.017 0.000 1.269 77 N CA -0.209 52.880 53.050 0.065 0.000 0.799 77 N CB 0.996 39.503 38.487 0.033 0.000 1.173 77 N HN 0.750 nan 8.380 nan 0.000 0.516 78 A N 1.102 123.895 122.820 -0.045 0.000 2.431 78 A HA 0.363 4.684 4.320 0.002 0.000 0.239 78 A C 1.769 179.402 177.584 0.081 0.000 1.230 78 A CA 0.366 52.425 52.037 0.037 0.000 0.928 78 A CB -0.098 18.912 19.000 0.016 0.000 1.006 78 A HN 0.551 nan 8.150 nan 0.000 0.520 79 G N 0.479 109.272 108.800 -0.012 0.000 2.442 79 G HA2 -0.080 3.881 3.960 0.002 0.000 0.219 79 G HA3 -0.080 3.881 3.960 0.002 0.000 0.219 79 G C 1.668 176.602 174.900 0.056 0.000 1.141 79 G CA 1.317 46.423 45.100 0.010 0.000 0.763 79 G HN 0.734 nan 8.290 nan 0.000 0.554 80 A N -0.095 122.763 122.820 0.064 0.000 1.940 80 A HA -0.093 4.228 4.320 0.002 0.000 0.219 80 A C 2.184 179.808 177.584 0.068 0.000 1.176 80 A CA 1.801 53.872 52.037 0.055 0.000 0.631 80 A CB -0.641 18.388 19.000 0.049 0.000 0.814 80 A HN 0.507 nan 8.150 nan 0.000 0.446 81 Y N 1.918 122.209 120.300 -0.016 0.000 2.114 81 Y HA -0.241 4.310 4.550 0.002 0.000 0.284 81 Y C 2.899 178.754 175.900 -0.075 0.000 1.143 81 Y CA 2.182 60.241 58.100 -0.068 0.000 1.135 81 Y CB -0.367 38.011 38.460 -0.135 0.000 0.980 81 Y HN 0.413 nan 8.280 nan 0.000 0.499 82 S N 0.005 115.719 115.700 0.024 0.000 2.402 82 S HA -0.191 4.280 4.470 0.002 0.000 0.229 82 S C 2.064 176.622 174.600 -0.068 0.000 1.021 82 S CA 1.460 59.633 58.200 -0.044 0.000 0.974 82 S CB -0.932 62.329 63.200 0.102 0.000 0.800 82 S HN 0.530 nan 8.310 nan 0.000 0.484 83 I N 1.808 122.359 120.570 -0.031 0.000 2.127 83 I HA -0.207 3.964 4.170 0.002 0.000 0.241 83 I C 3.008 179.107 176.117 -0.030 0.000 1.075 83 I CA 1.561 62.852 61.300 -0.014 0.000 1.334 83 I CB -0.517 37.482 38.000 -0.002 0.000 1.040 83 I HN 0.394 nan 8.210 nan 0.000 0.405 84 S N 0.261 115.915 115.700 -0.077 0.000 2.356 84 S HA -0.146 4.325 4.470 0.002 0.000 0.223 84 S C 2.057 176.588 174.600 -0.114 0.000 1.032 84 S CA 1.526 59.673 58.200 -0.088 0.000 1.005 84 S CB -0.242 62.883 63.200 -0.125 0.000 0.867 84 S HN 0.238 nan 8.310 nan 0.000 0.449 85 V N 2.053 121.814 119.914 -0.254 0.000 2.427 85 V HA -0.091 4.031 4.120 0.002 0.000 0.248 85 V C 2.835 178.905 176.094 -0.041 0.000 1.051 85 V CA 1.659 63.822 62.300 -0.227 0.000 1.048 85 V CB -1.327 30.249 31.823 -0.412 0.000 0.666 85 V HN 0.605 nan 8.190 nan 0.000 0.456 86 A N -0.442 122.379 122.820 0.002 0.000 1.933 86 A HA -0.230 4.091 4.320 0.002 0.000 0.218 86 A C 2.193 179.902 177.584 0.208 0.000 1.175 86 A CA 1.781 53.893 52.037 0.124 0.000 0.628 86 A CB -0.429 18.657 19.000 0.144 0.000 0.814 86 A HN 0.607 nan 8.150 nan 0.000 0.444 87 E N -1.602 118.679 120.200 0.134 0.000 2.106 87 E HA -0.219 4.132 4.350 0.002 0.000 0.192 87 E C 1.890 178.563 176.600 0.122 0.000 0.984 87 E CA 1.302 57.785 56.400 0.138 0.000 0.806 87 E CB -0.216 29.533 29.700 0.082 0.000 0.750 87 E HN 0.873 nan 8.360 nan 0.000 0.458 88 H N 0.086 119.163 119.070 0.012 0.000 2.428 88 H HA 0.038 4.595 4.556 0.002 0.000 0.296 88 H C 1.844 177.155 175.328 -0.028 0.000 1.062 88 H CA 1.390 57.427 56.048 -0.018 0.000 1.350 88 H CB 0.104 29.827 29.762 -0.065 0.000 1.403 88 H HN 0.152 nan 8.280 nan 0.000 0.533 89 A N -0.322 122.519 122.820 0.035 0.000 1.898 89 A HA -0.095 4.226 4.320 0.002 0.000 0.216 89 A C 2.001 179.454 177.584 -0.217 0.000 1.181 89 A CA 1.206 53.189 52.037 -0.089 0.000 0.620 89 A CB -0.929 18.017 19.000 -0.092 0.000 0.819 89 A HN 0.461 nan 8.150 nan 0.000 0.442 90 F N 0.077 119.960 119.950 -0.112 0.000 2.325 90 F HA 0.004 4.532 4.527 0.002 0.000 0.299 90 F C 2.655 178.347 175.800 -0.181 0.000 1.090 90 F CA 0.788 58.689 58.000 -0.166 0.000 1.392 90 F CB -0.131 38.796 39.000 -0.121 0.000 1.053 90 F HN 0.267 nan 8.300 nan 0.000 0.521 91 A N 0.026 122.815 122.820 -0.051 0.000 1.898 91 A HA -0.119 4.202 4.320 0.002 0.000 0.216 91 A C 2.191 179.673 177.584 -0.171 0.000 1.181 91 A CA 1.346 53.309 52.037 -0.125 0.000 0.620 91 A CB -0.925 17.948 19.000 -0.210 0.000 0.819 91 A HN 0.371 nan 8.150 nan 0.000 0.442 92 L N -1.043 120.043 121.223 -0.228 0.000 2.027 92 L HA -0.118 4.223 4.340 0.002 0.000 0.206 92 L C 2.585 179.393 176.870 -0.104 0.000 1.074 92 L CA 1.033 55.778 54.840 -0.158 0.000 0.745 92 L CB -0.508 41.461 42.059 -0.150 0.000 0.898 92 L HN 0.414 nan 8.230 nan 0.000 0.433 93 L N -0.283 120.838 121.223 -0.169 0.000 1.990 93 L HA -0.290 4.051 4.340 0.002 0.000 0.213 93 L C 2.469 179.247 176.870 -0.153 0.000 1.072 93 L CA 1.661 56.385 54.840 -0.194 0.000 0.755 93 L CB -0.168 41.614 42.059 -0.461 0.000 0.889 93 L HN 0.221 nan 8.230 nan 0.000 0.432 94 L N -1.270 119.854 121.223 -0.167 0.000 2.217 94 L HA -0.129 4.212 4.340 0.002 0.000 0.211 94 L C 2.702 179.513 176.870 -0.099 0.000 1.107 94 L CA 0.736 55.493 54.840 -0.138 0.000 0.783 94 L CB -0.675 41.319 42.059 -0.109 0.000 0.919 94 L HN 0.296 nan 8.230 nan 0.000 0.442 95 A N -0.173 122.603 122.820 -0.074 0.000 1.883 95 A HA -0.307 4.014 4.320 0.002 0.000 0.217 95 A C 2.167 179.717 177.584 -0.056 0.000 1.186 95 A CA 2.159 54.165 52.037 -0.051 0.000 0.624 95 A CB -0.725 18.255 19.000 -0.033 0.000 0.822 95 A HN 0.505 nan 8.150 nan 0.000 0.444 96 H N -0.245 118.725 119.070 -0.167 0.000 2.333 96 H HA 0.203 4.759 4.556 0.001 0.000 0.302 96 H C 2.150 177.319 175.328 -0.265 0.000 1.075 96 H CA 1.651 57.525 56.048 -0.292 0.000 1.348 96 H CB -0.449 29.127 29.762 -0.309 0.000 1.393 96 H HN 0.342 nan 8.280 nan 0.000 0.509 97 A N 0.907 123.525 122.820 -0.337 0.000 1.940 97 A HA -0.127 4.194 4.320 0.002 0.000 0.219 97 A C 1.782 179.209 177.584 -0.261 0.000 1.176 97 A CA 1.753 53.599 52.037 -0.319 0.000 0.631 97 A CB -0.154 18.756 19.000 -0.151 0.000 0.814 97 A HN 0.337 nan 8.150 nan 0.000 0.446 98 K N -0.211 120.073 120.400 -0.193 0.000 2.410 98 K HA 0.125 4.446 4.320 0.002 0.000 0.200 98 K C -0.266 176.248 176.600 -0.143 0.000 1.023 98 K CA 0.131 56.333 56.287 -0.141 0.000 1.149 98 K CB -0.768 31.677 32.500 -0.091 0.000 0.859 98 K HN 0.684 nan 8.250 nan 0.000 0.514 99 N N 1.487 120.070 118.700 -0.195 0.000 2.714 99 N HA -0.193 4.548 4.740 0.002 0.000 0.252 99 N C 0.686 176.143 175.510 -0.089 0.000 1.014 99 N CA -0.029 52.928 53.050 -0.155 0.000 0.735 99 N CB -0.614 37.787 38.487 -0.143 0.000 0.924 99 N HN 0.113 nan 8.380 nan 0.000 0.540 100 I N -0.397 120.128 120.570 -0.074 0.000 2.127 100 I HA -0.243 3.928 4.170 0.002 0.000 0.241 100 I C 2.216 178.321 176.117 -0.020 0.000 1.075 100 I CA 1.546 62.820 61.300 -0.043 0.000 1.334 100 I CB -0.696 37.283 38.000 -0.036 0.000 1.040 100 I HN 0.299 nan 8.210 nan 0.000 0.405 101 L N 0.575 121.797 121.223 -0.002 0.000 2.017 101 L HA -0.182 4.159 4.340 0.002 0.000 0.208 101 L C 2.502 179.384 176.870 0.020 0.000 1.073 101 L CA 1.674 56.527 54.840 0.021 0.000 0.745 101 L CB -1.257 40.834 42.059 0.053 0.000 0.894 101 L HN 0.211 nan 8.230 nan 0.000 0.432 102 E N -0.462 119.750 120.200 0.020 0.000 2.051 102 E HA -0.165 4.186 4.350 0.002 0.000 0.192 102 E C 2.041 178.637 176.600 -0.008 0.000 0.991 102 E CA 1.139 57.550 56.400 0.018 0.000 0.799 102 E CB -0.346 29.369 29.700 0.025 0.000 0.748 102 E HN 0.391 nan 8.360 nan 0.000 0.449 103 N N 0.659 119.340 118.700 -0.031 0.000 2.120 103 N HA -0.159 4.582 4.740 0.002 0.000 0.188 103 N C 1.482 176.973 175.510 -0.031 0.000 1.024 103 N CA 0.910 53.930 53.050 -0.051 0.000 0.852 103 N CB -0.471 37.972 38.487 -0.074 0.000 1.003 103 N HN 0.256 nan 8.380 nan 0.000 0.424 104 N N 1.366 120.056 118.700 -0.016 0.000 2.120 104 N HA -0.187 4.554 4.740 0.002 0.000 0.188 104 N C 1.557 177.070 175.510 0.006 0.000 1.024 104 N CA 0.911 53.960 53.050 -0.002 0.000 0.852 104 N CB 0.072 38.560 38.487 0.002 0.000 1.003 104 N HN 0.378 nan 8.380 nan 0.000 0.424 105 E N -0.093 120.112 120.200 0.008 0.000 2.058 105 E HA -0.153 4.198 4.350 0.002 0.000 0.194 105 E C 0.564 177.172 176.600 0.013 0.000 0.997 105 E CA 0.502 56.910 56.400 0.014 0.000 0.801 105 E CB 0.046 29.757 29.700 0.019 0.000 0.746 105 E HN 0.153 nan 8.360 nan 0.000 0.450 109 A N 0.805 123.642 122.820 0.030 0.000 2.379 109 A HA 0.473 4.794 4.320 0.002 0.000 0.236 109 A C 1.164 178.769 177.584 0.035 0.000 1.272 109 A CA 0.843 52.896 52.037 0.028 0.000 0.886 109 A CB -0.146 18.868 19.000 0.024 0.000 0.962 109 A HN 0.413 nan 8.150 nan 0.000 0.504 110 G N -0.466 108.362 108.800 0.046 0.000 2.143 110 G HA2 -0.231 3.731 3.960 0.002 0.000 0.248 110 G HA3 -0.231 3.731 3.960 0.002 0.000 0.248 110 G C 0.010 174.957 174.900 0.078 0.000 0.991 110 G CA 0.408 45.542 45.100 0.058 0.000 0.689 110 G HN 0.523 nan 8.290 nan 0.000 0.522 111 I N 0.517 121.134 120.570 0.078 0.000 2.307 111 I HA 0.429 4.600 4.170 0.002 0.000 0.289 111 I C -0.023 176.166 176.117 0.119 0.000 1.021 111 I CA -0.956 60.396 61.300 0.086 0.000 1.224 111 I CB 0.876 38.904 38.000 0.045 0.000 1.376 111 I HN 0.089 nan 8.210 nan 0.000 0.470 112 F N 7.766 127.718 119.950 0.003 0.000 2.390 112 F HA 0.472 5.000 4.527 0.002 0.000 0.361 112 F C 0.186 175.987 175.800 0.002 0.000 1.124 112 F CA -0.255 57.746 58.000 0.002 0.000 1.149 112 F CB 0.276 39.276 39.000 0.001 0.000 1.160 112 F HN 0.380 nan 8.300 nan 0.000 0.501 113 R N 6.477 126.741 120.500 -0.394 0.000 2.531 113 R HA 0.222 4.563 4.340 0.002 0.000 0.293 113 R C -1.283 174.811 176.300 -0.343 0.000 1.124 113 R CA -0.535 55.405 56.100 -0.268 0.000 0.945 113 R CB 1.224 31.463 30.300 -0.103 0.000 1.195 113 R HN 0.741 nan 8.270 nan 0.000 0.433 114 Q N 1.621 121.228 119.800 -0.321 0.000 2.340 114 Q HA 0.313 4.654 4.340 0.002 0.000 0.249 114 Q C -0.583 175.338 176.000 -0.132 0.000 0.957 114 Q CA 0.006 55.664 55.803 -0.243 0.000 0.882 114 Q CB 1.855 30.493 28.738 -0.165 0.000 1.235 114 Q HN 0.479 nan 8.270 nan 0.000 0.439 115 S N 1.092 116.721 115.700 -0.117 0.000 2.547 115 S HA 0.513 4.984 4.470 0.002 0.000 0.270 115 S C -2.617 171.938 174.600 -0.076 0.000 1.150 115 S CA -1.152 56.999 58.200 -0.081 0.000 0.850 115 S CB 1.229 64.382 63.200 -0.078 0.000 1.118 115 S HN 0.497 nan 8.310 nan 0.000 0.461 116 P HA 0.355 nan 4.420 nan 0.000 0.274 116 P C -0.525 176.729 177.300 -0.076 0.000 1.231 116 P CA -0.189 62.877 63.100 -0.057 0.000 0.790 116 P CB 0.550 32.225 31.700 -0.041 0.000 0.951 117 T N -2.254 112.257 114.554 -0.072 0.000 2.940 117 T HA 0.493 4.844 4.350 0.002 0.000 0.288 117 T C -0.081 174.572 174.700 -0.077 0.000 1.045 117 T CA -0.675 61.368 62.100 -0.095 0.000 1.018 117 T CB 1.021 69.836 68.868 -0.088 0.000 1.151 117 T HN 0.297 nan 8.240 nan 0.000 0.529 118 T N 1.590 116.085 114.554 -0.098 0.000 2.875 118 T HA 0.606 4.957 4.350 0.002 0.000 0.284 118 T C -0.625 174.070 174.700 -0.008 0.000 0.995 118 T CA -0.484 61.588 62.100 -0.045 0.000 1.060 118 T CB 0.827 69.660 68.868 -0.058 0.000 0.967 118 T HN 0.442 nan 8.240 nan 0.000 0.476 119 L N 2.942 124.191 121.223 0.044 0.000 2.331 119 L HA 0.484 4.826 4.340 0.002 0.000 0.275 119 L C 0.882 177.804 176.870 0.087 0.000 1.022 119 L CA -0.215 54.660 54.840 0.060 0.000 0.812 119 L CB 1.373 43.484 42.059 0.087 0.000 1.257 119 L HN 0.646 nan 8.230 nan 0.000 0.435 120 L N 2.073 123.313 121.223 0.029 0.000 2.202 120 L HA 0.046 4.387 4.340 0.002 0.000 0.205 120 L C 0.159 177.084 176.870 0.092 0.000 1.083 120 L CA 0.053 54.863 54.840 -0.051 0.000 0.790 120 L CB -0.255 41.671 42.059 -0.222 0.000 0.942 120 L HN 0.501 nan 8.230 nan 0.000 0.452 121 Y N 1.812 122.144 120.300 0.053 0.000 2.865 121 Y HA 0.083 4.634 4.550 0.001 0.000 0.338 121 Y C 1.278 177.215 175.900 0.062 0.000 1.269 121 Y CA 1.008 59.150 58.100 0.071 0.000 1.585 121 Y CB 0.257 38.756 38.460 0.065 0.000 1.224 121 Y HN 0.299 nan 8.280 nan 0.000 0.554 122 G N 3.636 112.174 108.800 -0.437 0.000 2.225 122 G HA2 -0.302 3.659 3.960 0.002 0.000 0.254 122 G HA3 -0.302 3.659 3.960 0.002 0.000 0.254 122 G C 0.345 175.206 174.900 -0.065 0.000 0.988 122 G CA 0.257 45.198 45.100 -0.266 0.000 0.625 122 G HN 0.597 nan 8.290 nan 0.000 0.527 123 K N 0.617 121.023 120.400 0.011 0.000 2.090 123 K HA 0.698 5.019 4.320 0.002 0.000 0.250 123 K C 0.474 177.127 176.600 0.088 0.000 1.004 123 K CA 0.093 56.440 56.287 0.100 0.000 0.919 123 K CB 1.237 33.900 32.500 0.271 0.000 1.045 123 K HN 0.495 nan 8.250 nan 0.000 0.471 124 A N 2.266 125.155 122.820 0.114 0.000 2.269 124 A HA 0.315 4.636 4.320 0.002 0.000 0.302 124 A C -1.042 176.626 177.584 0.140 0.000 1.266 124 A CA -0.460 51.628 52.037 0.086 0.000 0.894 124 A CB -0.019 19.008 19.000 0.045 0.000 1.147 124 A HN 0.508 nan 8.150 nan 0.000 0.537 125 L N 3.728 125.012 121.223 0.102 0.000 2.265 125 L HA 0.678 5.019 4.340 0.002 0.000 0.289 125 L C 0.463 177.366 176.870 0.054 0.000 1.033 125 L CA -0.053 54.845 54.840 0.097 0.000 0.814 125 L CB 1.096 43.181 42.059 0.043 0.000 1.203 125 L HN 0.591 nan 8.230 nan 0.000 0.423 126 G N 6.417 115.232 108.800 0.026 0.000 2.325 126 G HA2 0.555 4.516 3.960 0.002 0.000 0.298 126 G HA3 0.555 4.516 3.960 0.002 0.000 0.298 126 G C -0.625 174.289 174.900 0.023 0.000 1.134 126 G CA -0.461 44.641 45.100 0.003 0.000 0.876 126 G HN 0.641 nan 8.290 nan 0.000 0.452 127 I N 2.186 122.802 120.570 0.077 0.000 2.378 127 I HA 0.220 4.391 4.170 0.002 0.000 0.291 127 I C -0.660 175.566 176.117 0.182 0.000 0.992 127 I CA -0.838 60.539 61.300 0.129 0.000 1.154 127 I CB 2.101 40.227 38.000 0.208 0.000 1.315 127 I HN 0.214 nan 8.210 nan 0.000 0.448 128 L N 7.019 128.355 121.223 0.187 0.000 2.259 128 L HA 0.726 5.068 4.340 0.002 0.000 0.288 128 L C 0.223 177.237 176.870 0.239 0.000 1.051 128 L CA 0.211 55.211 54.840 0.266 0.000 0.824 128 L CB 0.479 42.677 42.059 0.231 0.000 1.206 128 L HN 0.786 nan 8.230 nan 0.000 0.429 129 G N 3.759 112.708 108.800 0.248 0.000 3.409 129 G HA2 -0.242 3.719 3.960 0.002 0.000 0.686 129 G HA3 -0.242 3.719 3.960 0.002 0.000 0.686 129 G C -1.164 173.861 174.900 0.209 0.000 1.017 129 G CA -0.482 44.724 45.100 0.176 0.000 0.854 129 G HN 0.585 nan 8.290 nan 0.000 0.508 130 Y N 3.319 123.616 120.300 -0.005 0.000 2.806 130 Y HA 0.543 5.095 4.550 0.002 0.000 0.364 130 Y C 1.095 176.974 175.900 -0.036 0.000 1.101 130 Y CA 0.109 58.197 58.100 -0.020 0.000 1.256 130 Y CB 0.226 38.655 38.460 -0.052 0.000 1.363 130 Y HN 0.832 nan 8.280 nan 0.000 0.592 131 G N -0.093 108.618 108.800 -0.149 0.000 2.782 131 G HA2 0.349 4.310 3.960 0.002 0.000 0.201 131 G HA3 0.349 4.310 3.960 0.002 0.000 0.201 131 G C 1.171 175.953 174.900 -0.196 0.000 1.374 131 G CA -0.233 44.796 45.100 -0.120 0.000 1.039 131 G HN 0.491 nan 8.290 nan 0.000 0.576 132 G N -0.340 108.460 108.800 -0.000 0.000 2.469 132 G HA2 -0.190 3.771 3.960 0.002 0.000 0.219 132 G HA3 -0.190 3.771 3.960 0.002 0.000 0.219 132 G C 1.645 176.547 174.900 0.003 0.000 1.150 132 G CA 1.083 46.203 45.100 0.032 0.000 0.763 132 G HN 0.419 nan 8.290 nan 0.000 0.561 133 I N 0.976 121.575 120.570 0.047 0.000 2.233 133 I HA -0.025 4.146 4.170 0.002 0.000 0.243 133 I C 3.102 179.201 176.117 -0.031 0.000 1.093 133 I CA 0.923 62.234 61.300 0.018 0.000 1.380 133 I CB -0.532 37.492 38.000 0.040 0.000 1.067 133 I HN 0.241 nan 8.210 nan 0.000 0.413 134 G N 0.813 109.557 108.800 -0.093 0.000 2.432 134 G HA2 -0.217 3.744 3.960 0.002 0.000 0.219 134 G HA3 -0.217 3.744 3.960 0.002 0.000 0.219 134 G C 1.817 176.539 174.900 -0.297 0.000 1.135 134 G CA 0.447 45.478 45.100 -0.115 0.000 0.767 134 G HN 0.301 nan 8.290 nan 0.000 0.550 135 R N -0.513 119.644 120.500 -0.571 0.000 2.073 135 R HA 0.051 4.392 4.340 0.002 0.000 0.229 135 R C 2.618 178.882 176.300 -0.059 0.000 1.120 135 R CA 1.107 56.937 56.100 -0.450 0.000 0.967 135 R CB -0.203 29.823 30.300 -0.457 0.000 0.862 135 R HN 0.171 nan 8.270 nan 0.000 0.436 136 R N 0.803 121.284 120.500 -0.030 0.000 2.092 136 R HA -0.046 4.295 4.340 0.002 0.000 0.231 136 R C 1.918 178.320 176.300 0.170 0.000 1.119 136 R CA 1.197 57.334 56.100 0.062 0.000 0.970 136 R CB -0.651 29.667 30.300 0.031 0.000 0.864 136 R HN 0.020 nan 8.270 nan 0.000 0.440 137 V N 0.688 120.702 119.914 0.166 0.000 2.343 137 V HA -0.205 3.917 4.120 0.002 0.000 0.247 137 V C 2.263 178.556 176.094 0.330 0.000 1.051 137 V CA 1.986 64.461 62.300 0.292 0.000 1.036 137 V CB -0.827 31.116 31.823 0.200 0.000 0.654 137 V HN 0.527 nan 8.190 nan 0.000 0.451 138 A N -0.569 122.410 122.820 0.266 0.000 2.015 138 A HA -0.275 4.046 4.320 0.002 0.000 0.219 138 A C 2.050 179.762 177.584 0.212 0.000 1.163 138 A CA 2.090 54.287 52.037 0.267 0.000 0.646 138 A CB -0.792 18.427 19.000 0.366 0.000 0.806 138 A HN 0.834 nan 8.150 nan 0.000 0.448 139 H N -0.190 118.943 119.070 0.104 0.000 2.357 139 H HA 0.038 4.595 4.556 0.002 0.000 0.301 139 H C 1.655 176.985 175.328 0.005 0.000 1.082 139 H CA 1.821 57.898 56.048 0.048 0.000 1.342 139 H CB -0.248 29.530 29.762 0.028 0.000 1.389 139 H HN 0.350 nan 8.280 nan 0.000 0.511 140 L N -0.049 121.117 121.223 -0.094 0.000 2.056 140 L HA -0.046 4.295 4.340 0.002 0.000 0.207 140 L C 2.907 179.667 176.870 -0.183 0.000 1.078 140 L CA 0.865 55.517 54.840 -0.314 0.000 0.749 140 L CB -0.717 41.062 42.059 -0.466 0.000 0.901 140 L HN 0.477 nan 8.230 nan 0.000 0.433 141 A N 0.010 122.889 122.820 0.098 0.000 1.908 141 A HA -0.190 4.131 4.320 0.002 0.000 0.218 141 A C 2.299 179.952 177.584 0.116 0.000 1.181 141 A CA 1.470 53.667 52.037 0.266 0.000 0.627 141 A CB -0.275 18.911 19.000 0.311 0.000 0.818 141 A HN 0.195 nan 8.150 nan 0.000 0.445 142 K N 0.018 120.434 120.400 0.025 0.000 2.097 142 K HA -0.006 4.315 4.320 0.002 0.000 0.206 142 K C 2.207 178.764 176.600 -0.072 0.000 1.049 142 K CA 1.328 57.604 56.287 -0.019 0.000 0.933 142 K CB -0.945 31.541 32.500 -0.023 0.000 0.717 142 K HN 0.461 nan 8.250 nan 0.000 0.442 143 A N 0.401 123.114 122.820 -0.178 0.000 1.933 143 A HA -0.101 4.220 4.320 0.002 0.000 0.218 143 A C 1.856 179.300 177.584 -0.234 0.000 1.175 143 A CA 1.099 52.975 52.037 -0.268 0.000 0.628 143 A CB -0.670 18.055 19.000 -0.457 0.000 0.814 143 A HN 0.207 nan 8.150 nan 0.000 0.444 144 F N -0.084 119.791 119.950 -0.125 0.000 2.771 144 F HA 0.322 4.850 4.527 0.002 0.000 0.299 144 F C 1.667 177.494 175.800 0.045 0.000 1.177 144 F CA 0.655 58.632 58.000 -0.038 0.000 1.450 144 F CB -0.502 38.470 39.000 -0.047 0.000 1.114 144 F HN 0.489 nan 8.300 nan 0.000 0.587 148 V N 5.524 125.444 119.914 0.011 0.000 2.448 148 V HA 0.549 4.670 4.120 0.002 0.000 0.295 148 V C -0.125 175.961 176.094 -0.013 0.000 1.025 148 V CA -0.594 61.716 62.300 0.017 0.000 0.859 148 V CB 1.686 33.531 31.823 0.036 0.000 0.988 148 V HN 0.555 nan 8.190 nan 0.000 0.431 149 I N 3.988 124.556 120.570 -0.003 0.000 2.433 149 I HA 0.791 4.962 4.170 0.002 0.000 0.292 149 I C 0.176 176.284 176.117 -0.015 0.000 1.001 149 I CA -0.374 60.919 61.300 -0.011 0.000 1.119 149 I CB 1.912 39.920 38.000 0.014 0.000 1.289 149 I HN 0.692 nan 8.210 nan 0.000 0.438 150 A N 5.562 128.345 122.820 -0.062 0.000 2.365 150 A HA 0.667 4.988 4.320 0.002 0.000 0.318 150 A C -1.721 175.872 177.584 0.014 0.000 1.091 150 A CA -0.442 51.550 52.037 -0.076 0.000 0.763 150 A CB 1.137 19.914 19.000 -0.371 0.000 1.248 150 A HN 0.635 nan 8.150 nan 0.000 0.442 151 Y N 1.550 121.849 120.300 -0.003 0.000 2.345 151 Y HA 0.649 5.201 4.550 0.002 0.000 0.331 151 Y C -0.118 175.808 175.900 0.043 0.000 0.959 151 Y CA -0.017 58.097 58.100 0.024 0.000 1.204 151 Y CB 1.526 40.021 38.460 0.059 0.000 1.135 151 Y HN 0.806 nan 8.280 nan 0.000 0.477 152 T N 5.498 119.625 114.554 -0.712 0.000 2.868 152 T HA 0.446 4.797 4.350 0.002 0.000 0.306 152 T C -1.236 173.209 174.700 -0.424 0.000 1.224 152 T CA -1.015 60.793 62.100 -0.486 0.000 1.012 152 T CB 0.875 69.663 68.868 -0.134 0.000 1.221 152 T HN 0.571 nan 8.240 nan 0.000 0.499 153 R N 2.802 123.153 120.500 -0.249 0.000 2.893 153 R HA 0.353 4.694 4.340 0.002 0.000 0.243 153 R C 0.449 176.700 176.300 -0.082 0.000 1.481 153 R CA -0.101 55.914 56.100 -0.142 0.000 1.250 153 R CB -0.746 29.506 30.300 -0.082 0.000 1.213 153 R HN 0.809 nan 8.270 nan 0.000 0.609 154 S N 1.563 117.210 115.700 -0.088 0.000 3.585 154 S HA -0.261 4.211 4.470 0.002 0.000 0.857 154 S C -0.187 174.412 174.600 -0.003 0.000 1.245 154 S CA 1.195 59.368 58.200 -0.045 0.000 0.772 154 S CB -0.042 63.143 63.200 -0.024 0.000 0.607 154 S HN 0.922 nan 8.310 nan 0.000 0.287 155 S N 0.930 116.632 115.700 0.002 0.000 2.777 155 S HA 0.110 4.581 4.470 0.002 0.000 0.851 155 S C -0.553 174.089 174.600 0.071 0.000 0.780 155 S CA 0.261 58.483 58.200 0.038 0.000 1.556 155 S CB -1.590 61.655 63.200 0.075 0.000 1.114 155 S HN 2.205 nan 8.310 nan 0.000 0.404 156 V N 1.806 121.736 119.914 0.026 0.000 3.141 156 V HA 1.039 5.160 4.120 0.002 0.000 0.312 156 V C -0.121 176.005 176.094 0.052 0.000 1.157 156 V CA -0.103 62.184 62.300 -0.020 0.000 1.041 156 V CB 2.197 33.862 31.823 -0.264 0.000 1.071 156 V HN 0.894 nan 8.190 nan 0.000 0.441 157 D N 0.068 120.536 120.400 0.113 0.000 2.668 157 D HA 0.239 4.880 4.640 0.002 0.000 0.249 157 D C 1.069 177.396 176.300 0.045 0.000 1.150 157 D CA 0.051 54.106 54.000 0.092 0.000 1.090 157 D CB 0.420 41.304 40.800 0.142 0.000 1.244 157 D HN 0.685 nan 8.370 nan 0.000 0.636 158 Q N -0.635 119.199 119.800 0.055 0.000 2.369 158 Q HA -0.083 4.259 4.340 0.002 0.000 0.206 158 Q C -0.051 175.976 176.000 0.044 0.000 0.963 158 Q CA 0.922 56.748 55.803 0.039 0.000 0.894 158 Q CB -0.340 28.424 28.738 0.043 0.000 0.965 158 Q HN 0.273 nan 8.270 nan 0.000 0.475 159 N N 0.763 119.513 118.700 0.082 0.000 2.362 159 N HA 0.113 4.855 4.740 0.002 0.000 0.204 159 N C -0.913 174.623 175.510 0.044 0.000 1.166 159 N CA 0.135 53.237 53.050 0.087 0.000 0.831 159 N CB 0.861 39.439 38.487 0.152 0.000 1.008 159 N HN 0.028 nan 8.380 nan 0.000 0.472 160 V N 1.100 120.997 119.914 -0.028 0.000 2.384 160 V HA 0.192 4.313 4.120 0.002 0.000 0.287 160 V C 0.570 176.622 176.094 -0.071 0.000 1.020 160 V CA -0.646 61.588 62.300 -0.110 0.000 0.850 160 V CB 2.185 33.840 31.823 -0.280 0.000 0.987 160 V HN 0.057 nan 8.190 nan 0.000 0.436 161 D N 2.784 123.153 120.400 -0.052 0.000 2.301 161 D HA 0.104 4.745 4.640 0.002 0.000 0.206 161 D C 0.152 176.430 176.300 -0.037 0.000 0.979 161 D CA 0.976 54.955 54.000 -0.035 0.000 0.874 161 D CB 1.369 42.156 40.800 -0.022 0.000 0.968 161 D HN 0.349 nan 8.370 nan 0.000 0.510 162 V N 1.760 121.646 119.914 -0.047 0.000 2.733 162 V HA 0.328 4.449 4.120 0.002 0.000 0.306 162 V C -0.429 175.636 176.094 -0.048 0.000 1.084 162 V CA -0.762 61.517 62.300 -0.035 0.000 0.905 162 V CB 2.797 34.613 31.823 -0.012 0.000 1.010 162 V HN -0.094 nan 8.190 nan 0.000 0.424 163 I N 3.923 124.469 120.570 -0.041 0.000 2.321 163 I HA 0.452 4.623 4.170 0.002 0.000 0.291 163 I C 0.746 176.870 176.117 0.011 0.000 0.998 163 I CA -0.057 61.218 61.300 -0.043 0.000 1.227 163 I CB 1.848 39.813 38.000 -0.057 0.000 1.368 163 I HN 0.780 nan 8.210 nan 0.000 0.466 164 S N 4.070 119.807 115.700 0.061 0.000 2.669 164 S HA 0.346 4.817 4.470 0.002 0.000 0.270 164 S C 0.547 175.243 174.600 0.159 0.000 1.225 164 S CA -0.689 57.581 58.200 0.117 0.000 0.991 164 S CB 1.595 64.894 63.200 0.165 0.000 0.987 164 S HN 0.659 nan 8.310 nan 0.000 0.552 165 E N 0.216 120.504 120.200 0.146 0.000 2.307 165 E HA 0.154 4.505 4.350 0.002 0.000 0.195 165 E C 0.237 176.960 176.600 0.204 0.000 0.975 165 E CA 0.465 56.950 56.400 0.141 0.000 0.878 165 E CB 0.296 30.041 29.700 0.076 0.000 0.845 165 E HN 0.767 nan 8.360 nan 0.000 0.488 166 S N -0.917 114.876 115.700 0.156 0.000 2.615 166 S HA 0.252 4.723 4.470 0.002 0.000 0.269 166 S C -2.666 171.778 174.600 -0.261 0.000 1.161 166 S CA -1.260 56.921 58.200 -0.032 0.000 0.817 166 S CB 1.886 65.059 63.200 -0.046 0.000 1.131 166 S HN -0.318 nan 8.310 nan 0.000 0.467 167 P HA 0.071 nan 4.420 nan 0.000 0.217 167 P C 1.549 178.779 177.300 -0.117 0.000 1.150 167 P CA 1.888 64.727 63.100 -0.435 0.000 0.832 167 P CB -0.161 31.241 31.700 -0.497 0.000 0.787 168 A N 0.012 122.729 122.820 -0.172 0.000 1.902 168 A HA -0.237 4.084 4.320 0.002 0.000 0.217 168 A C 2.187 179.781 177.584 0.016 0.000 1.181 168 A CA 2.157 54.124 52.037 -0.116 0.000 0.623 168 A CB -1.594 17.328 19.000 -0.130 0.000 0.818 168 A HN 0.158 nan 8.150 nan 0.000 0.443 169 D N -0.598 119.809 120.400 0.012 0.000 2.178 169 D HA -0.132 4.509 4.640 0.002 0.000 0.201 169 D C 1.732 178.084 176.300 0.087 0.000 0.980 169 D CA 1.204 55.232 54.000 0.048 0.000 0.842 169 D CB -0.196 40.632 40.800 0.046 0.000 0.948 169 D HN 0.289 nan 8.370 nan 0.000 0.472 170 L N -0.750 120.544 121.223 0.118 0.000 2.005 170 L HA -0.043 4.298 4.340 0.002 0.000 0.207 170 L C 2.003 178.953 176.870 0.134 0.000 1.072 170 L CA 1.463 56.384 54.840 0.134 0.000 0.744 170 L CB -0.685 41.474 42.059 0.166 0.000 0.895 170 L HN -0.030 nan 8.230 nan 0.000 0.433 171 F N 0.278 120.211 119.950 -0.029 0.000 2.161 171 F HA -0.188 4.339 4.527 0.000 0.000 0.300 171 F C 2.631 178.423 175.800 -0.013 0.000 1.089 171 F CA 1.418 59.404 58.000 -0.024 0.000 1.282 171 F CB -0.564 38.404 39.000 -0.053 0.000 1.010 171 F HN 0.049 nan 8.300 nan 0.000 0.485 172 R N -0.211 120.388 120.500 0.166 0.000 2.148 172 R HA -0.122 4.219 4.340 0.002 0.000 0.227 172 R C 1.441 177.772 176.300 0.051 0.000 1.103 172 R CA 1.128 57.282 56.100 0.090 0.000 0.983 172 R CB -0.322 30.018 30.300 0.066 0.000 0.874 172 R HN 0.439 nan 8.270 nan 0.000 0.451 173 Q N -0.540 119.286 119.800 0.043 0.000 2.219 173 Q HA 0.166 4.507 4.340 0.002 0.000 0.209 173 Q C -0.377 175.627 176.000 0.006 0.000 0.854 173 Q CA -0.104 55.713 55.803 0.024 0.000 0.960 173 Q CB 1.405 30.159 28.738 0.027 0.000 1.116 173 Q HN 0.012 nan 8.270 nan 0.000 0.500 174 S N 0.431 116.120 115.700 -0.018 0.000 2.501 174 S HA 0.230 4.701 4.470 0.002 0.000 0.301 174 S C -0.082 174.465 174.600 -0.088 0.000 1.096 174 S CA -0.742 57.428 58.200 -0.050 0.000 1.063 174 S CB 1.500 64.631 63.200 -0.115 0.000 1.042 174 S HN 0.103 nan 8.310 nan 0.000 0.494 175 D N 0.403 120.752 120.400 -0.085 0.000 2.338 175 D HA 0.210 4.851 4.640 0.002 0.000 0.208 175 D C -0.505 175.424 176.300 -0.617 0.000 0.997 175 D CA 0.973 54.799 54.000 -0.291 0.000 0.880 175 D CB 0.329 40.998 40.800 -0.218 0.000 0.980 175 D HN 0.384 nan 8.370 nan 0.000 0.509 176 F N 0.222 120.121 119.950 -0.086 0.000 2.569 176 F HA 0.417 4.946 4.527 0.004 0.000 0.312 176 F C -0.328 175.375 175.800 -0.163 0.000 1.109 176 F CA -1.024 56.911 58.000 -0.108 0.000 0.919 176 F CB 2.393 41.324 39.000 -0.115 0.000 1.211 176 F HN -0.448 nan 8.300 nan 0.000 0.446 177 V N 3.983 123.875 119.914 -0.035 0.000 2.531 177 V HA 0.473 4.594 4.120 0.002 0.000 0.301 177 V C -1.072 174.988 176.094 -0.058 0.000 1.034 177 V CA -0.684 61.523 62.300 -0.156 0.000 0.865 177 V CB 2.161 33.678 31.823 -0.509 0.000 0.995 177 V HN 0.618 nan 8.190 nan 0.000 0.424 178 L N 6.421 127.627 121.223 -0.028 0.000 2.307 178 L HA 0.674 5.016 4.340 0.002 0.000 0.284 178 L C -0.656 176.238 176.870 0.040 0.000 1.023 178 L CA 0.005 54.841 54.840 -0.007 0.000 0.810 178 L CB 1.313 43.357 42.059 -0.025 0.000 1.231 178 L HN 0.569 nan 8.230 nan 0.000 0.423 179 I N 5.800 126.401 120.570 0.052 0.000 2.307 179 I HA 0.516 4.687 4.170 0.002 0.000 0.289 179 I C 0.191 176.345 176.117 0.063 0.000 1.021 179 I CA -0.110 61.241 61.300 0.085 0.000 1.224 179 I CB 1.476 39.541 38.000 0.109 0.000 1.376 179 I HN 0.771 nan 8.210 nan 0.000 0.470 180 A N 7.821 130.693 122.820 0.085 0.000 3.365 180 A HA 0.546 4.867 4.320 0.002 0.000 0.258 180 A C -0.619 177.026 177.584 0.101 0.000 0.964 180 A CA -0.185 51.898 52.037 0.077 0.000 0.988 180 A CB 0.160 19.200 19.000 0.067 0.000 1.193 180 A HN 0.671 nan 8.150 nan 0.000 0.508 181 I N 0.690 121.322 120.570 0.103 0.000 2.569 181 I HA 0.545 4.717 4.170 0.002 0.000 0.296 181 I C -2.556 173.616 176.117 0.092 0.000 1.028 181 I CA -2.592 58.773 61.300 0.110 0.000 1.082 181 I CB 2.763 40.846 38.000 0.138 0.000 1.264 181 I HN 0.162 nan 8.210 nan 0.000 0.429 182 P HA 0.102 nan 4.420 nan 0.000 0.269 182 P C -1.132 176.207 177.300 0.064 0.000 1.209 182 P CA -0.323 62.822 63.100 0.076 0.000 0.776 182 P CB 0.475 32.213 31.700 0.063 0.000 0.876 183 L N 3.910 125.168 121.223 0.059 0.000 2.283 183 L HA 0.439 4.780 4.340 0.002 0.000 0.287 183 L C 0.160 177.057 176.870 0.044 0.000 1.073 183 L CA 0.687 55.557 54.840 0.051 0.000 0.822 183 L CB -0.519 41.569 42.059 0.048 0.000 1.186 183 L HN 0.557 nan 8.230 nan 0.000 0.436 184 T N -0.430 114.148 114.554 0.041 0.000 2.742 184 T HA 0.398 4.749 4.350 0.002 0.000 0.282 184 T C 0.571 175.289 174.700 0.030 0.000 1.025 184 T CA -0.507 61.613 62.100 0.033 0.000 1.020 184 T CB 0.852 69.738 68.868 0.030 0.000 1.317 184 T HN 0.396 nan 8.240 nan 0.000 0.538 185 D N 0.288 120.703 120.400 0.024 0.000 2.178 185 D HA -0.051 4.590 4.640 0.002 0.000 0.201 185 D C 1.770 178.081 176.300 0.018 0.000 0.980 185 D CA 1.173 55.184 54.000 0.019 0.000 0.842 185 D CB 0.071 40.880 40.800 0.015 0.000 0.948 185 D HN 0.625 nan 8.370 nan 0.000 0.472 186 K N -0.265 120.148 120.400 0.023 0.000 2.356 186 K HA 0.047 4.368 4.320 0.002 0.000 0.195 186 K C 1.766 178.381 176.600 0.026 0.000 1.037 186 K CA 0.768 57.069 56.287 0.022 0.000 1.014 186 K CB 0.162 32.679 32.500 0.030 0.000 0.815 186 K HN 0.132 nan 8.250 nan 0.000 0.507 187 T N -0.801 113.774 114.554 0.035 0.000 3.037 187 T HA 0.020 4.371 4.350 0.002 0.000 0.251 187 T C 0.967 175.686 174.700 0.032 0.000 1.079 187 T CA -0.352 61.772 62.100 0.040 0.000 1.067 187 T CB -0.042 68.861 68.868 0.060 0.000 0.948 187 T HN 0.063 nan 8.240 nan 0.000 0.496 188 R N 1.790 122.309 120.500 0.030 0.000 2.502 188 R HA 0.425 4.766 4.340 0.002 0.000 0.292 188 R C 0.990 177.302 176.300 0.020 0.000 0.998 188 R CA 1.218 57.338 56.100 0.033 0.000 1.056 188 R CB -0.773 29.545 30.300 0.031 0.000 0.939 188 R HN 0.593 nan 8.270 nan 0.000 0.411 192 N N 1.314 119.878 118.700 -0.225 0.000 2.577 192 N HA 0.525 5.266 4.740 0.002 0.000 0.285 192 N C 0.944 176.297 175.510 -0.261 0.000 1.309 192 N CA -0.213 52.715 53.050 -0.204 0.000 0.798 192 N CB 1.504 39.900 38.487 -0.151 0.000 1.463 192 N HN 0.057 nan 8.380 nan 0.000 0.518 193 S N -0.318 115.263 115.700 -0.198 0.000 2.393 193 S HA -0.274 4.197 4.470 0.002 0.000 0.234 193 S C 1.536 176.012 174.600 -0.207 0.000 1.064 193 S CA 1.612 59.707 58.200 -0.175 0.000 1.088 193 S CB -0.428 62.721 63.200 -0.084 0.000 0.939 193 S HN 0.604 nan 8.310 nan 0.000 0.448 194 R N 0.271 120.661 120.500 -0.182 0.000 2.081 194 R HA -0.074 4.267 4.340 0.002 0.000 0.235 194 R C 2.372 178.521 176.300 -0.252 0.000 1.131 194 R CA 1.365 57.361 56.100 -0.175 0.000 0.960 194 R CB -0.447 29.769 30.300 -0.140 0.000 0.856 194 R HN 0.404 nan 8.270 nan 0.000 0.436 195 L N 1.134 122.149 121.223 -0.346 0.000 2.072 195 L HA -0.075 4.266 4.340 0.002 0.000 0.205 195 L C 2.038 178.511 176.870 -0.662 0.000 1.079 195 L CA 1.492 56.021 54.840 -0.518 0.000 0.752 195 L CB -0.439 41.252 42.059 -0.614 0.000 0.906 195 L HN 0.157 nan 8.230 nan 0.000 0.436 196 L N -0.055 120.769 121.223 -0.666 0.000 2.127 196 L HA -0.194 4.147 4.340 0.002 0.000 0.211 196 L C 2.612 179.126 176.870 -0.594 0.000 1.089 196 L CA 1.083 55.416 54.840 -0.845 0.000 0.757 196 L CB -1.089 40.072 42.059 -1.496 0.000 0.899 196 L HN 0.409 nan 8.230 nan 0.000 0.434 197 A N -0.022 122.602 122.820 -0.328 0.000 2.186 197 A HA -0.187 4.134 4.320 0.002 0.000 0.219 197 A C 1.893 179.484 177.584 0.011 0.000 1.159 197 A CA 1.458 53.477 52.037 -0.030 0.000 0.680 197 A CB -0.571 18.414 19.000 -0.024 0.000 0.787 197 A HN 0.528 nan 8.150 nan 0.000 0.467 198 N N 0.260 118.929 118.700 -0.051 0.000 2.463 198 N HA 0.091 4.832 4.740 0.002 0.000 0.181 198 N C 0.711 176.315 175.510 0.156 0.000 1.078 198 N CA 0.651 53.725 53.050 0.040 0.000 0.902 198 N CB -0.147 38.346 38.487 0.010 0.000 0.970 198 N HN 0.452 nan 8.380 nan 0.000 0.451 199 A N 2.069 125.020 122.820 0.219 0.000 2.545 199 A HA 0.030 4.352 4.320 0.002 0.000 0.253 199 A C 0.649 178.339 177.584 0.178 0.000 1.074 199 A CA 0.052 52.252 52.037 0.271 0.000 0.760 199 A CB 0.083 19.307 19.000 0.374 0.000 1.005 199 A HN 0.211 nan 8.150 nan 0.000 0.506 200 R N 1.031 121.594 120.500 0.106 0.000 2.801 200 R HA 0.133 4.474 4.340 0.002 0.000 0.273 200 R C -0.018 176.315 176.300 0.055 0.000 1.080 200 R CA -0.437 55.696 56.100 0.055 0.000 1.197 200 R CB 0.261 30.564 30.300 0.004 0.000 1.109 200 R HN 0.608 nan 8.270 nan 0.000 0.535 201 K N 2.007 122.426 120.400 0.032 0.000 2.412 201 K HA -0.047 4.274 4.320 0.002 0.000 0.281 201 K C -0.134 176.469 176.600 0.004 0.000 1.027 201 K CA 0.554 56.858 56.287 0.028 0.000 0.989 201 K CB 0.131 32.641 32.500 0.017 0.000 0.935 201 K HN 0.557 nan 8.250 nan 0.000 0.475 202 N N 0.856 119.574 118.700 0.030 0.000 2.829 202 N HA -0.240 4.501 4.740 0.002 0.000 0.250 202 N C -0.583 174.906 175.510 -0.035 0.000 1.090 202 N CA 0.527 53.590 53.050 0.023 0.000 0.781 202 N CB -1.682 36.789 38.487 -0.027 0.000 1.124 202 N HN 0.439 nan 8.380 nan 0.000 0.559 203 L N 1.283 122.502 121.223 -0.007 0.000 2.485 203 L HA 0.211 4.552 4.340 0.002 0.000 0.275 203 L C 0.208 177.084 176.870 0.009 0.000 1.207 203 L CA 0.818 55.616 54.840 -0.070 0.000 0.855 203 L CB 0.651 42.724 42.059 0.023 0.000 1.114 203 L HN 0.136 nan 8.230 nan 0.000 0.485 204 T N 6.730 121.231 114.554 -0.088 0.000 2.792 204 T HA 0.564 4.915 4.350 0.002 0.000 0.280 204 T C -0.169 174.599 174.700 0.113 0.000 0.990 204 T CA -0.233 61.926 62.100 0.099 0.000 0.960 204 T CB 0.676 69.672 68.868 0.213 0.000 0.939 204 T HN 0.441 nan 8.240 nan 0.000 0.439 205 I N 3.212 123.889 120.570 0.179 0.000 2.377 205 I HA 0.522 4.693 4.170 0.002 0.000 0.293 205 I C -0.537 175.644 176.117 0.106 0.000 0.987 205 I CA -1.125 60.277 61.300 0.170 0.000 1.185 205 I CB 1.814 40.011 38.000 0.327 0.000 1.341 205 I HN 0.253 nan 8.210 nan 0.000 0.455 206 V N 5.069 125.003 119.914 0.033 0.000 2.487 206 V HA 0.376 4.497 4.120 0.002 0.000 0.298 206 V C -0.259 175.801 176.094 -0.055 0.000 1.028 206 V CA -0.704 61.560 62.300 -0.061 0.000 0.860 206 V CB 1.751 33.525 31.823 -0.083 0.000 0.991 206 V HN 0.658 nan 8.190 nan 0.000 0.427 207 N N 3.589 122.204 118.700 -0.142 0.000 2.476 207 N HA 0.387 5.128 4.740 0.002 0.000 0.257 207 N C -0.079 175.364 175.510 -0.111 0.000 0.970 207 N CA -0.324 52.673 53.050 -0.087 0.000 0.938 207 N CB 2.009 40.445 38.487 -0.085 0.000 1.144 207 N HN 0.598 nan 8.380 nan 0.000 0.500 208 V N 1.256 121.125 119.914 -0.075 0.000 3.070 208 V HA 0.607 4.728 4.120 0.002 0.000 0.345 208 V C 0.834 176.877 176.094 -0.084 0.000 1.403 208 V CA 0.127 62.366 62.300 -0.101 0.000 1.155 208 V CB -0.097 31.678 31.823 -0.080 0.000 1.140 208 V HN 0.478 nan 8.190 nan 0.000 0.505 209 A N 0.883 123.668 122.820 -0.058 0.000 2.940 209 A HA 0.757 5.078 4.320 0.002 0.000 0.210 209 A C 0.718 178.275 177.584 -0.044 0.000 2.267 209 A CA -0.098 51.930 52.037 -0.016 0.000 1.544 209 A CB 0.566 19.581 19.000 0.026 0.000 1.180 209 A HN 0.376 nan 8.150 nan 0.000 0.403 210 R N -1.969 118.507 120.500 -0.040 0.000 2.673 210 R HA 0.566 4.907 4.340 0.002 0.000 0.281 210 R C 0.591 176.802 176.300 -0.150 0.000 0.991 210 R CA 0.145 56.209 56.100 -0.060 0.000 0.896 210 R CB 1.568 31.869 30.300 0.002 0.000 1.201 210 R HN 0.555 nan 8.270 nan 0.000 0.457 211 A N 1.610 124.250 122.820 -0.299 0.000 1.940 211 A HA -0.172 4.149 4.320 0.002 0.000 0.219 211 A C 1.074 178.413 177.584 -0.408 0.000 1.176 211 A CA 1.635 53.233 52.037 -0.732 0.000 0.631 211 A CB -0.155 18.130 19.000 -1.191 0.000 0.814 211 A HN 0.656 nan 8.150 nan 0.000 0.446 212 D N -0.316 120.031 120.400 -0.088 0.000 2.378 212 D HA -0.022 4.619 4.640 0.002 0.000 0.222 212 D C 1.579 177.942 176.300 0.105 0.000 0.980 212 D CA 0.676 54.752 54.000 0.126 0.000 0.907 212 D CB 0.018 40.886 40.800 0.114 0.000 0.899 212 D HN 0.274 nan 8.370 nan 0.000 0.527 213 V N 0.493 120.439 119.914 0.053 0.000 3.217 213 V HA -0.055 4.066 4.120 0.002 0.000 0.264 213 V C 0.918 177.058 176.094 0.076 0.000 1.135 213 V CA 0.556 62.890 62.300 0.058 0.000 1.142 213 V CB 0.194 32.047 31.823 0.051 0.000 0.754 213 V HN -0.088 nan 8.190 nan 0.000 0.484 214 V N -0.004 119.990 119.914 0.133 0.000 2.495 214 V HA 0.350 4.471 4.120 0.002 0.000 0.298 214 V C 0.242 176.505 176.094 0.281 0.000 1.031 214 V CA -0.484 61.924 62.300 0.180 0.000 0.871 214 V CB 1.843 33.784 31.823 0.197 0.000 0.988 214 V HN 0.268 nan 8.190 nan 0.000 0.432 215 S N 3.980 119.720 115.700 0.066 0.000 2.443 215 S HA 0.107 4.578 4.470 0.002 0.000 0.284 215 S C 1.172 175.639 174.600 -0.222 0.000 1.206 215 S CA -0.121 58.038 58.200 -0.068 0.000 1.074 215 S CB 0.195 63.331 63.200 -0.107 0.000 0.963 215 S HN 0.820 nan 8.310 nan 0.000 0.501 216 K N 5.536 125.582 120.400 -0.590 0.000 2.009 216 K HA -0.045 4.276 4.320 0.002 0.000 0.210 216 K C -1.048 175.151 176.600 -0.667 0.000 1.049 216 K CA 1.880 57.420 56.287 -1.245 0.000 0.929 216 K CB -0.868 30.483 32.500 -1.916 0.000 0.714 216 K HN 0.480 nan 8.250 nan 0.000 0.440 217 P HA -0.051 nan 4.420 nan 0.000 0.218 217 P C -0.479 176.711 177.300 -0.183 0.000 1.149 217 P CA 0.956 63.897 63.100 -0.264 0.000 0.817 217 P CB 0.006 31.586 31.700 -0.199 0.000 0.785 221 G N 1.018 109.805 108.800 -0.021 0.000 2.408 221 G HA2 -0.210 3.751 3.960 0.002 0.000 0.215 221 G HA3 -0.210 3.751 3.960 0.002 0.000 0.215 221 G C 1.273 176.194 174.900 0.034 0.000 1.156 221 G CA 0.479 45.576 45.100 -0.004 0.000 0.793 221 G HN 0.272 nan 8.290 nan 0.000 0.535 222 F N 1.136 121.040 119.950 -0.077 0.000 2.293 222 F HA 0.181 4.709 4.527 0.002 0.000 0.300 222 F C 2.243 178.015 175.800 -0.048 0.000 1.086 222 F CA 0.716 58.681 58.000 -0.058 0.000 1.375 222 F CB 0.052 39.016 39.000 -0.060 0.000 1.045 222 F HN 0.006 nan 8.300 nan 0.000 0.516 223 L N -0.315 120.887 121.223 -0.035 0.000 2.291 223 L HA -0.139 4.202 4.340 0.002 0.000 0.214 223 L C 2.333 179.103 176.870 -0.167 0.000 1.120 223 L CA 0.742 55.514 54.840 -0.114 0.000 0.799 223 L CB -0.500 41.532 42.059 -0.045 0.000 0.925 223 L HN -0.017 nan 8.230 nan 0.000 0.446 224 K N 0.147 120.468 120.400 -0.133 0.000 2.098 224 K HA -0.064 4.257 4.320 0.002 0.000 0.203 224 K C 1.862 178.373 176.600 -0.148 0.000 1.051 224 K CA 0.950 57.167 56.287 -0.118 0.000 0.957 224 K CB 0.020 32.473 32.500 -0.077 0.000 0.738 224 K HN 0.374 nan 8.250 nan 0.000 0.447 225 E N 0.617 120.703 120.200 -0.190 0.000 2.006 225 E HA -0.161 4.190 4.350 0.002 0.000 0.192 225 E C 1.014 177.454 176.600 -0.267 0.000 0.993 225 E CA 0.860 57.136 56.400 -0.205 0.000 0.808 225 E CB -0.032 29.532 29.700 -0.226 0.000 0.764 225 E HN -0.085 nan 8.360 nan 0.000 0.449 226 R N 1.541 121.750 120.500 -0.485 0.000 3.657 226 R HA 0.039 4.380 4.340 0.002 0.000 0.220 226 R C 0.649 176.762 176.300 -0.311 0.000 1.548 226 R CA 0.088 55.883 56.100 -0.507 0.000 1.465 226 R CB -0.532 29.112 30.300 -1.094 0.000 1.330 226 R HN 0.062 nan 8.270 nan 0.000 0.707 227 S N 0.160 115.754 115.700 -0.178 0.000 2.537 227 S HA -0.143 4.328 4.470 0.002 0.000 0.240 227 S C 0.978 175.576 174.600 -0.003 0.000 0.981 227 S CA 1.003 59.140 58.200 -0.106 0.000 0.948 227 S CB -0.175 62.984 63.200 -0.068 0.000 0.759 227 S HN 0.667 nan 8.310 nan 0.000 0.531 228 D N 0.853 121.271 120.400 0.031 0.000 2.333 228 D HA 0.044 4.685 4.640 0.002 0.000 0.208 228 D C 0.411 176.869 176.300 0.264 0.000 0.984 228 D CA 0.011 54.103 54.000 0.153 0.000 0.873 228 D CB -0.316 40.537 40.800 0.088 0.000 0.935 228 D HN 0.343 nan 8.370 nan 0.000 0.521 229 V N 1.168 121.179 119.914 0.160 0.000 2.546 229 V HA 0.188 4.309 4.120 0.002 0.000 0.284 229 V C -0.537 175.706 176.094 0.248 0.000 1.050 229 V CA -0.558 61.885 62.300 0.238 0.000 0.981 229 V CB 0.880 32.845 31.823 0.236 0.000 0.990 229 V HN 0.062 nan 8.190 nan 0.000 0.474 230 W N 3.510 124.830 121.300 0.033 0.000 2.706 230 W HA 0.574 5.234 4.660 -0.000 0.000 0.346 230 W C -0.822 175.766 176.519 0.116 0.000 1.071 230 W CA -0.723 56.599 57.345 -0.037 0.000 1.206 230 W CB 1.382 30.583 29.460 -0.431 0.000 1.413 230 W HN 0.498 nan 8.180 nan 0.000 0.542 231 Y N 3.570 123.959 120.300 0.148 0.000 2.332 231 Y HA 0.581 5.132 4.550 0.002 0.000 0.326 231 Y C -1.275 174.722 175.900 0.161 0.000 0.978 231 Y CA -1.379 56.812 58.100 0.151 0.000 1.205 231 Y CB 0.548 39.100 38.460 0.155 0.000 1.131 231 Y HN 0.225 nan 8.280 nan 0.000 0.462 232 L N 5.574 126.678 121.223 -0.199 0.000 2.287 232 L HA 0.666 5.007 4.340 0.002 0.000 0.287 232 L C -0.093 176.524 176.870 -0.422 0.000 1.022 232 L CA -0.665 54.057 54.840 -0.196 0.000 0.814 232 L CB 1.538 43.563 42.059 -0.058 0.000 1.217 232 L HN 0.558 nan 8.230 nan 0.000 0.420 233 S N 0.530 116.020 115.700 -0.349 0.000 2.549 233 S HA 0.285 4.756 4.470 0.002 0.000 0.280 233 S C -0.171 174.371 174.600 -0.096 0.000 1.109 233 S CA -0.492 57.518 58.200 -0.316 0.000 0.905 233 S CB 2.002 64.907 63.200 -0.492 0.000 1.081 233 S HN 0.756 nan 8.310 nan 0.000 0.477 234 D N 1.754 122.092 120.400 -0.103 0.000 2.369 234 D HA 0.191 4.832 4.640 0.002 0.000 0.211 234 D C 0.068 176.285 176.300 -0.139 0.000 1.077 234 D CA 0.298 54.242 54.000 -0.094 0.000 0.842 234 D CB 0.478 41.178 40.800 -0.167 0.000 0.947 234 D HN 0.384 nan 8.370 nan 0.000 0.509 235 V N -2.779 117.063 119.914 -0.121 0.000 2.686 235 V HA 0.569 4.690 4.120 0.002 0.000 0.306 235 V C -0.981 175.081 176.094 -0.054 0.000 1.065 235 V CA -0.956 61.288 62.300 -0.093 0.000 0.894 235 V CB 1.550 33.247 31.823 -0.211 0.000 1.004 235 V HN 0.079 nan 8.190 nan 0.000 0.424 236 W N 4.689 125.881 121.300 -0.179 0.000 2.736 236 W HA 0.585 5.245 4.660 0.001 0.000 0.355 236 W C -0.924 175.497 176.519 -0.163 0.000 1.102 236 W CA -1.112 56.106 57.345 -0.212 0.000 1.164 236 W CB 2.140 31.618 29.460 0.029 0.000 1.422 236 W HN 0.732 nan 8.180 nan 0.000 0.572 237 W N 4.421 125.476 121.300 -0.408 0.000 2.170 237 W HA 0.000 4.661 4.660 0.001 0.000 0.336 237 W C 0.852 177.431 176.519 0.100 0.000 1.283 237 W CA 0.070 57.326 57.345 -0.148 0.000 1.224 237 W CB 0.291 29.594 29.460 -0.261 0.000 1.132 237 W HN 0.596 nan 8.180 nan 0.000 0.571 238 N N 0.263 119.134 118.700 0.284 0.000 3.371 238 N HA -0.298 4.444 4.740 0.002 0.000 0.225 238 N C -0.390 175.229 175.510 0.181 0.000 0.158 238 N CA 2.226 55.404 53.050 0.214 0.000 3.732 238 N CB -1.239 37.382 38.487 0.223 0.000 1.091 238 N HN 0.669 nan 8.380 nan 0.000 0.250 239 E N 0.501 120.839 120.200 0.229 0.000 6.122 239 E HA -0.173 4.178 4.350 0.002 0.000 0.406 239 E C -2.075 174.583 176.600 0.096 0.000 0.703 239 E CA 0.662 57.162 56.400 0.167 0.000 1.006 239 E CB 0.139 29.930 29.700 0.152 0.000 0.811 239 E HN 0.455 nan 8.360 nan 0.000 0.341 240 P HA -0.036 nan 4.420 nan 0.000 0.255 240 P C -0.411 176.944 177.300 0.092 0.000 1.248 240 P CA 0.542 63.689 63.100 0.078 0.000 0.807 240 P CB 0.227 31.952 31.700 0.043 0.000 1.150 241 E N 1.955 122.219 120.200 0.106 0.000 2.614 241 E HA 0.096 4.447 4.350 0.002 0.000 0.321 241 E C 0.674 177.375 176.600 0.169 0.000 1.354 241 E CA -0.304 56.161 56.400 0.108 0.000 1.469 241 E CB -0.868 28.890 29.700 0.097 0.000 1.197 241 E HN 0.468 nan 8.360 nan 0.000 0.497 242 I N -0.600 120.066 120.570 0.160 0.000 2.556 242 I HA 0.209 4.380 4.170 0.002 0.000 0.284 242 I C 0.230 176.444 176.117 0.161 0.000 1.114 242 I CA -0.324 61.108 61.300 0.220 0.000 1.418 242 I CB 0.620 38.618 38.000 -0.004 0.000 1.394 242 I HN 0.005 nan 8.210 nan 0.000 0.552 243 T N 0.907 115.649 114.554 0.313 0.000 2.900 243 T HA 0.438 4.789 4.350 0.002 0.000 0.295 243 T C 0.006 174.870 174.700 0.273 0.000 1.044 243 T CA -0.509 61.716 62.100 0.210 0.000 0.995 243 T CB 2.038 71.014 68.868 0.180 0.000 1.072 243 T HN 0.950 nan 8.240 nan 0.000 0.473 244 E N -0.628 119.656 120.200 0.140 0.000 4.157 244 E HA -0.204 4.147 4.350 0.002 0.000 0.351 244 E C 0.861 177.575 176.600 0.189 0.000 0.691 244 E CA 0.864 57.375 56.400 0.185 0.000 1.380 244 E CB -1.503 28.351 29.700 0.256 0.000 1.727 244 E HN 0.807 nan 8.360 nan 0.000 0.402 245 T N 0.231 114.757 114.554 -0.046 0.000 2.929 245 T HA -0.115 4.236 4.350 0.002 0.000 0.271 245 T C 0.744 175.304 174.700 -0.232 0.000 1.085 245 T CA 1.128 62.970 62.100 -0.430 0.000 1.125 245 T CB -0.218 68.270 68.868 -0.634 0.000 0.874 245 T HN 0.132 nan 8.240 nan 0.000 0.494 246 N N 2.111 120.751 118.700 -0.100 0.000 3.050 246 N HA 0.144 4.885 4.740 0.002 0.000 0.289 246 N C -0.924 174.563 175.510 -0.039 0.000 1.209 246 N CA 0.039 53.048 53.050 -0.069 0.000 1.154 246 N CB -0.715 37.745 38.487 -0.046 0.000 1.444 246 N HN 0.409 nan 8.380 nan 0.000 0.529 247 L N 1.399 122.599 121.223 -0.038 0.000 2.357 247 L HA 0.400 4.741 4.340 0.002 0.000 0.273 247 L C 1.891 178.691 176.870 -0.117 0.000 1.080 247 L CA -0.607 54.208 54.840 -0.042 0.000 0.803 247 L CB 1.654 43.730 42.059 0.028 0.000 1.174 247 L HN 0.281 nan 8.230 nan 0.000 0.443 248 R N 2.259 122.656 120.500 -0.171 0.000 2.060 248 R HA -0.073 4.268 4.340 0.002 0.000 0.225 248 R C 0.741 176.706 176.300 -0.559 0.000 1.155 248 R CA 1.534 57.498 56.100 -0.227 0.000 0.930 248 R CB -0.175 30.020 30.300 -0.176 0.000 0.829 248 R HN 0.864 nan 8.270 nan 0.000 0.433 249 N N 0.655 118.836 118.700 -0.865 0.000 3.167 249 N HA 0.180 4.921 4.740 0.002 0.000 0.318 249 N C -1.004 173.721 175.510 -1.309 0.000 1.268 249 N CA -0.191 51.659 53.050 -2.001 0.000 1.197 249 N CB 0.686 38.230 38.487 -1.573 0.000 1.464 249 N HN 0.265 nan 8.380 nan 0.000 0.555 250 A N 1.074 123.451 122.820 -0.738 0.000 2.604 250 A HA 0.623 4.944 4.320 0.002 0.000 0.295 250 A C -1.305 176.365 177.584 0.142 0.000 1.067 250 A CA -0.778 51.227 52.037 -0.053 0.000 0.683 250 A CB 1.403 20.450 19.000 0.077 0.000 1.281 250 A HN 0.329 nan 8.150 nan 0.000 0.407 251 I N 1.653 122.332 120.570 0.183 0.000 2.499 251 I HA 0.492 4.663 4.170 0.002 0.000 0.288 251 I C -1.025 175.127 176.117 0.058 0.000 1.048 251 I CA -0.403 60.980 61.300 0.139 0.000 1.062 251 I CB 1.809 39.898 38.000 0.149 0.000 1.238 251 I HN 0.537 nan 8.210 nan 0.000 0.426 252 L N 4.970 126.213 121.223 0.034 0.000 2.333 252 L HA 0.728 5.069 4.340 0.002 0.000 0.263 252 L C -0.328 176.562 176.870 0.033 0.000 1.014 252 L CA -0.585 54.266 54.840 0.019 0.000 0.820 252 L CB 2.330 44.370 42.059 -0.032 0.000 1.352 252 L HN 0.665 nan 8.230 nan 0.000 0.421 253 S N -0.337 115.396 115.700 0.054 0.000 2.546 253 S HA 0.556 5.027 4.470 0.002 0.000 0.274 253 S C -2.822 171.801 174.600 0.038 0.000 1.121 253 S CA -1.361 56.883 58.200 0.073 0.000 0.887 253 S CB 2.163 65.485 63.200 0.203 0.000 1.094 253 S HN 0.458 nan 8.310 nan 0.000 0.474 254 P HA 0.144 nan 4.420 nan 0.000 0.231 254 P C -0.097 177.263 177.300 0.100 0.000 1.756 254 P CA 0.415 63.548 63.100 0.056 0.000 0.990 254 P CB -1.398 30.325 31.700 0.038 0.000 1.973 255 H N 0.277 119.318 119.070 -0.049 0.000 2.626 255 H HA -0.153 4.404 4.556 0.002 0.000 0.317 255 H C 0.519 175.780 175.328 -0.111 0.000 1.140 255 H CA 0.364 56.370 56.048 -0.071 0.000 1.134 255 H CB -1.091 28.656 29.762 -0.024 0.000 1.486 255 H HN 0.221 nan 8.280 nan 0.000 0.417 256 V N -3.199 116.639 119.914 -0.126 0.000 3.427 256 V HA 0.525 4.646 4.120 0.002 0.000 0.305 256 V C 1.930 177.810 176.094 -0.355 0.000 1.412 256 V CA 0.539 62.744 62.300 -0.158 0.000 1.086 256 V CB 0.405 32.161 31.823 -0.111 0.000 0.964 256 V HN 0.492 nan 8.190 nan 0.000 0.439 257 A N 1.943 124.422 122.820 -0.568 0.000 1.908 257 A HA 0.033 4.354 4.320 0.002 0.000 0.218 257 A C 2.021 179.402 177.584 -0.338 0.000 1.181 257 A CA 2.078 53.754 52.037 -0.601 0.000 0.627 257 A CB -1.049 17.679 19.000 -0.453 0.000 0.818 257 A HN 0.936 nan 8.150 nan 0.000 0.445 258 G N -1.461 107.157 108.800 -0.302 0.000 3.518 258 G HA2 0.515 4.476 3.960 0.002 0.000 0.273 258 G HA3 0.515 4.476 3.960 0.002 0.000 0.273 258 G C 0.709 175.591 174.900 -0.031 0.000 1.199 258 G CA 0.557 45.450 45.100 -0.345 0.000 0.899 258 G HN 1.605 nan 8.290 nan 0.000 0.533 262 G N 1.611 110.394 108.800 -0.029 0.000 4.084 262 G HA2 0.468 4.429 3.960 0.002 0.000 0.293 262 G HA3 0.468 4.429 3.960 0.002 0.000 0.293 262 G C -0.193 174.691 174.900 -0.026 0.000 1.303 262 G CA -0.096 44.981 45.100 -0.038 0.000 1.289 262 G HN 0.719 nan 8.290 nan 0.000 0.609 263 E N 0.363 120.558 120.200 -0.009 0.000 2.360 263 E HA 0.342 4.694 4.350 0.002 0.000 0.269 263 E C -0.194 176.403 176.600 -0.004 0.000 1.022 263 E CA -0.381 56.018 56.400 -0.002 0.000 0.887 263 E CB 0.576 30.283 29.700 0.012 0.000 0.990 263 E HN 0.113 nan 8.360 nan 0.000 0.426 267 I N 1.799 122.366 120.570 -0.004 0.000 2.876 267 I HA 0.126 4.297 4.170 0.002 0.000 0.264 267 I C 2.334 178.445 176.117 -0.011 0.000 1.204 267 I CA 0.793 62.093 61.300 0.001 0.000 1.485 267 I CB -0.703 37.305 38.000 0.014 0.000 1.103 267 I HN -0.043 nan 8.210 nan 0.000 0.446 268 A N 0.827 123.635 122.820 -0.020 0.000 1.883 268 A HA -0.249 4.072 4.320 0.002 0.000 0.217 268 A C 2.283 179.818 177.584 -0.081 0.000 1.186 268 A CA 1.774 53.790 52.037 -0.034 0.000 0.624 268 A CB -0.865 18.114 19.000 -0.034 0.000 0.822 268 A HN 0.333 nan 8.150 nan 0.000 0.444 269 I N -0.267 120.240 120.570 -0.104 0.000 2.264 269 I HA -0.270 3.901 4.170 0.002 0.000 0.248 269 I C 2.472 178.458 176.117 -0.219 0.000 1.111 269 I CA 2.165 63.348 61.300 -0.195 0.000 1.382 269 I CB -0.360 37.571 38.000 -0.115 0.000 1.060 269 I HN 0.569 nan 8.210 nan 0.000 0.418 270 Q N -0.112 119.661 119.800 -0.045 0.000 2.079 270 Q HA -0.167 4.174 4.340 0.002 0.000 0.200 270 Q C 2.280 178.300 176.000 0.034 0.000 0.974 270 Q CA 1.605 57.446 55.803 0.064 0.000 0.840 270 Q CB -0.138 28.643 28.738 0.071 0.000 0.898 270 Q HN 0.557 nan 8.270 nan 0.000 0.430 271 L N 0.184 121.405 121.223 -0.004 0.000 2.131 271 L HA -0.174 4.167 4.340 0.002 0.000 0.210 271 L C 2.537 179.396 176.870 -0.019 0.000 1.092 271 L CA 0.932 55.778 54.840 0.010 0.000 0.759 271 L CB -0.600 41.472 42.059 0.022 0.000 0.903 271 L HN 0.287 nan 8.230 nan 0.000 0.435 272 A N 0.150 122.906 122.820 -0.106 0.000 1.858 272 A HA -0.209 4.112 4.320 0.002 0.000 0.216 272 A C 2.000 179.503 177.584 -0.135 0.000 1.190 272 A CA 1.618 53.554 52.037 -0.168 0.000 0.617 272 A CB -0.788 18.027 19.000 -0.307 0.000 0.827 272 A HN 0.290 nan 8.150 nan 0.000 0.443 273 F N 0.318 120.265 119.950 -0.005 0.000 2.186 273 F HA -0.073 4.455 4.527 0.002 0.000 0.299 273 F C 2.389 178.147 175.800 -0.071 0.000 1.090 273 F CA 1.252 59.224 58.000 -0.047 0.000 1.307 273 F CB -0.788 38.189 39.000 -0.038 0.000 1.019 273 F HN 0.337 nan 8.300 nan 0.000 0.489 274 E N -0.114 120.163 120.200 0.128 0.000 2.077 274 E HA -0.238 4.113 4.350 0.002 0.000 0.193 274 E C 2.091 178.699 176.600 0.013 0.000 0.989 274 E CA 1.031 57.467 56.400 0.060 0.000 0.800 274 E CB -0.409 29.323 29.700 0.053 0.000 0.746 274 E HN 0.445 nan 8.360 nan 0.000 0.452 275 N N 0.611 119.289 118.700 -0.036 0.000 2.223 275 N HA -0.138 4.603 4.740 0.002 0.000 0.185 275 N C 1.841 177.324 175.510 -0.044 0.000 1.016 275 N CA 0.667 53.634 53.050 -0.138 0.000 0.863 275 N CB 0.247 38.522 38.487 -0.353 0.000 0.983 275 N HN -0.010 nan 8.380 nan 0.000 0.429 276 V N 1.748 121.670 119.914 0.014 0.000 2.307 276 V HA -0.224 3.897 4.120 0.002 0.000 0.245 276 V C 2.615 178.834 176.094 0.209 0.000 1.045 276 V CA 1.956 64.319 62.300 0.104 0.000 1.024 276 V CB -0.566 31.315 31.823 0.097 0.000 0.651 276 V HN 0.429 nan 8.190 nan 0.000 0.449 277 R N 0.919 121.449 120.500 0.051 0.000 2.081 277 R HA -0.157 4.184 4.340 0.002 0.000 0.235 277 R C 1.872 178.299 176.300 0.211 0.000 1.131 277 R CA 2.469 58.617 56.100 0.079 0.000 0.960 277 R CB -0.671 29.606 30.300 -0.039 0.000 0.856 277 R HN 0.639 nan 8.270 nan 0.000 0.436 278 N N -0.647 118.120 118.700 0.111 0.000 2.188 278 N HA -0.139 4.603 4.740 0.002 0.000 0.184 278 N C 1.494 177.023 175.510 0.031 0.000 1.018 278 N CA 1.058 54.146 53.050 0.063 0.000 0.858 278 N CB -0.196 38.294 38.487 0.006 0.000 0.989 278 N HN 0.146 nan 8.380 nan 0.000 0.426 279 F N 0.936 120.810 119.950 -0.127 0.000 2.134 279 F HA -0.104 4.424 4.527 0.002 0.000 0.299 279 F C 1.303 176.888 175.800 -0.359 0.000 1.097 279 F CA 1.399 59.224 58.000 -0.292 0.000 1.264 279 F CB -0.177 38.563 39.000 -0.433 0.000 1.001 279 F HN -0.050 nan 8.300 nan 0.000 0.479 280 F N 0.257 120.331 119.950 0.208 0.000 2.811 280 F HA 0.009 4.537 4.527 0.002 0.000 0.301 280 F C 1.892 177.721 175.800 0.049 0.000 1.151 280 F CA 0.201 58.291 58.000 0.150 0.000 1.412 280 F CB -0.145 39.075 39.000 0.366 0.000 1.113 280 F HN -0.041 nan 8.300 nan 0.000 0.579 281 E N -0.288 119.983 120.200 0.118 0.000 2.400 281 E HA 0.159 4.510 4.350 0.002 0.000 0.195 281 E C 1.726 178.303 176.600 -0.039 0.000 1.012 281 E CA 0.849 57.288 56.400 0.066 0.000 0.875 281 E CB -0.014 29.727 29.700 0.069 0.000 0.859 281 E HN 0.263 nan 8.360 nan 0.000 0.498 282 G N 1.750 110.456 108.800 -0.157 0.000 2.226 282 G HA2 -0.198 3.763 3.960 0.002 0.000 0.176 282 G HA3 -0.198 3.763 3.960 0.002 0.000 0.176 282 G C -0.072 174.707 174.900 -0.202 0.000 1.042 282 G CA -0.107 44.839 45.100 -0.257 0.000 0.732 282 G HN 0.220 nan 8.290 nan 0.000 0.494 283 E N -0.137 119.955 120.200 -0.181 0.000 4.170 283 E HA 0.354 4.705 4.350 0.002 0.000 0.199 283 E C 1.127 177.663 176.600 -0.107 0.000 1.080 283 E CA -0.222 56.113 56.400 -0.108 0.000 1.446 283 E CB 0.692 30.372 29.700 -0.033 0.000 1.170 283 E HN 0.576 nan 8.360 nan 0.000 0.429 284 G N 1.261 109.979 108.800 -0.138 0.000 2.732 284 G HA2 -0.046 3.915 3.960 0.002 0.000 0.244 284 G HA3 -0.046 3.915 3.960 0.002 0.000 0.244 284 G C 0.220 175.011 174.900 -0.182 0.000 1.226 284 G CA -0.297 44.729 45.100 -0.124 0.000 0.860 284 G HN 0.433 nan 8.290 nan 0.000 0.583 285 H N -1.063 117.921 119.070 -0.143 0.000 2.615 285 H HA 0.245 4.802 4.556 0.002 0.000 0.363 285 H C -0.581 174.561 175.328 -0.311 0.000 1.148 285 H CA -0.807 55.122 56.048 -0.199 0.000 1.401 285 H CB 0.688 30.353 29.762 -0.162 0.000 1.461 285 H HN 0.438 nan 8.280 nan 0.000 0.588 286 H N 1.795 120.933 119.070 0.113 0.000 2.580 286 H HA 0.023 4.580 4.556 0.002 0.000 0.322 286 H C -0.236 174.960 175.328 -0.219 0.000 1.082 286 H CA -0.319 55.708 56.048 -0.035 0.000 1.383 286 H CB 0.546 30.226 29.762 -0.137 0.000 1.450 286 H HN 0.692 nan 8.280 nan 0.000 0.505 287 H N 2.426 121.383 119.070 -0.189 0.000 2.970 287 H HA 0.066 4.623 4.556 0.002 0.000 0.226 287 H C 0.001 175.139 175.328 -0.317 0.000 1.909 287 H CA -0.076 55.818 56.048 -0.257 0.000 1.388 287 H CB -0.985 28.665 29.762 -0.186 0.000 1.773 287 H HN 0.529 nan 8.280 nan 0.000 0.559 288 H N 0.419 119.471 119.070 -0.030 0.000 2.764 288 H HA 0.047 4.604 4.556 0.002 0.000 0.341 288 H C 0.284 175.566 175.328 -0.077 0.000 1.072 288 H CA -0.245 55.807 56.048 0.006 0.000 1.444 288 H CB 0.401 30.168 29.762 0.009 0.000 1.458 288 H HN 0.591 nan 8.280 nan 0.000 0.572 289 H N 1.801 120.892 119.070 0.035 0.000 2.771 289 H HA 0.023 4.580 4.556 0.002 0.000 0.364 289 H C 0.610 175.915 175.328 -0.039 0.000 1.133 289 H CA -0.013 55.987 56.048 -0.080 0.000 1.423 289 H CB 0.315 30.069 29.762 -0.012 0.000 1.425 289 H HN 0.604 nan 8.280 nan 0.000 0.606 290 H N 0.000 119.173 119.070 0.172 0.000 2.539 290 H HA 0.000 4.557 4.556 0.002 0.000 0.296 290 H CA 0.000 56.135 56.048 0.144 0.000 1.023 290 H CB 0.000 29.865 29.762 0.172 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496