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 3fm0_1_A DATA FIRST_RESID 4 DATA SEQUENCE SLVLLGRVPA HPDSRCWFLA WNPAGTLLAS CGGDRRIRIW GTEGDSWICK DATA SEQUENCE SVLSEGHQRT VRKVAWSPCG NYLASASFDA TTCIWKKNQX DFECVTTLEG DATA SEQUENCE HENEVKSVAW APSGNLLATC SRDKSVWVWE VDEEDEYECV SVLNSHTQDV DATA SEQUENCE KHVVWHPSQE LLASASYDDT VKLYREEEDD WVCCATLEGH ESTVWSLAFD DATA SEQUENCE PSGQRLASCS DDRTVRIWRQ YLPGNEQGVA CSXXXPSWKC ICTLSGFHSR DATA SEQUENCE TIYDIAWCQL TGALATACGD DAIRVFQEDP NSDPQQPTFS LTAHLHQAHS DATA SEQUENCE QDVNCVAWNP KEPGLLASCS DDGEVAFWKY QR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.688 174.600 0.147 0.000 1.055 4 S CA 0.000 58.247 58.200 0.079 0.000 1.107 4 S CB 0.000 63.212 63.200 0.019 0.000 0.593 5 L N 6.129 127.440 121.223 0.148 0.000 2.377 5 L HA 0.692 5.032 4.340 -0.000 0.000 0.270 5 L C -0.949 176.081 176.870 0.268 0.000 0.991 5 L CA -0.343 54.610 54.840 0.189 0.000 0.851 5 L CB 1.502 43.535 42.059 -0.043 0.000 1.218 5 L HN 0.502 nan 8.230 nan 0.000 0.420 6 V N 5.107 125.224 119.914 0.338 0.000 2.439 6 V HA 0.353 4.473 4.120 -0.000 0.000 0.282 6 V C 0.036 176.382 176.094 0.420 0.000 1.039 6 V CA -0.816 61.675 62.300 0.318 0.000 0.913 6 V CB 1.676 33.615 31.823 0.195 0.000 0.983 6 V HN 0.592 nan 8.190 nan 0.000 0.460 7 L N 5.434 126.841 121.223 0.307 0.000 2.361 7 L HA 0.284 4.624 4.340 -0.000 0.000 0.278 7 L C 0.630 177.472 176.870 -0.046 0.000 1.113 7 L CA 0.744 55.550 54.840 -0.057 0.000 0.849 7 L CB 0.345 42.283 42.059 -0.201 0.000 1.155 7 L HN 0.614 nan 8.230 nan 0.000 0.452 8 L N 4.642 125.817 121.223 -0.079 0.000 2.408 8 L HA 0.499 4.839 4.340 -0.000 0.000 0.215 8 L C 0.931 177.811 176.870 0.017 0.000 1.081 8 L CA 0.380 55.240 54.840 0.033 0.000 0.840 8 L CB -0.158 41.989 42.059 0.147 0.000 1.002 8 L HN 0.823 nan 8.230 nan 0.000 0.468 9 G N 0.107 108.879 108.800 -0.047 0.000 2.442 9 G HA2 0.423 4.382 3.960 -0.000 0.000 0.296 9 G HA3 0.423 4.382 3.960 -0.000 0.000 0.296 9 G C -1.594 173.278 174.900 -0.048 0.000 1.564 9 G CA -0.814 44.286 45.100 0.000 0.000 0.828 9 G HN -0.115 nan 8.290 nan 0.000 0.571 10 R N -0.525 119.937 120.500 -0.062 0.000 2.670 10 R HA 0.757 5.097 4.340 -0.000 0.000 0.289 10 R C -0.464 175.799 176.300 -0.062 0.000 0.965 10 R CA -0.993 55.043 56.100 -0.106 0.000 0.899 10 R CB 2.602 32.827 30.300 -0.127 0.000 1.173 10 R HN 0.814 nan 8.270 nan 0.000 0.456 11 V N -0.634 119.196 119.914 -0.141 0.000 2.735 11 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 11 V C -2.557 173.413 176.094 -0.206 0.000 1.061 11 V CA -2.622 59.566 62.300 -0.187 0.000 0.913 11 V CB 2.068 33.645 31.823 -0.410 0.000 1.005 11 V HN 0.681 nan 8.190 nan 0.000 0.428 12 P HA 0.310 nan 4.420 nan 0.000 0.247 12 P C 0.604 177.882 177.300 -0.037 0.000 1.756 12 P CA 0.108 63.171 63.100 -0.062 0.000 1.117 12 P CB 1.084 32.777 31.700 -0.012 0.000 1.869 13 A N 2.912 125.664 122.820 -0.114 0.000 1.929 13 A HA -0.092 4.227 4.320 -0.000 0.000 0.216 13 A C 0.909 178.334 177.584 -0.265 0.000 1.176 13 A CA 1.061 53.076 52.037 -0.038 0.000 0.628 13 A CB -0.602 18.336 19.000 -0.103 0.000 0.816 13 A HN 0.543 nan 8.150 nan 0.000 0.444 14 H N -0.812 118.269 119.070 0.017 0.000 2.488 14 H HA 0.263 4.819 4.556 -0.000 0.000 0.237 14 H C -2.932 172.370 175.328 -0.044 0.000 1.395 14 H CA -2.016 54.026 56.048 -0.010 0.000 1.491 14 H CB 0.244 29.973 29.762 -0.055 0.000 1.567 14 H HN 0.221 nan 8.280 nan 0.000 0.508 15 P HA -0.059 nan 4.420 nan 0.000 0.265 15 P C 0.279 177.575 177.300 -0.006 0.000 1.193 15 P CA 0.415 63.514 63.100 -0.001 0.000 0.765 15 P CB 0.528 32.227 31.700 -0.001 0.000 0.823 16 D N -0.201 120.184 120.400 -0.024 0.000 2.911 16 D HA -0.151 4.489 4.640 -0.000 0.000 0.227 16 D C 0.039 176.311 176.300 -0.047 0.000 1.164 16 D CA 1.750 55.730 54.000 -0.034 0.000 0.782 16 D CB -1.481 39.306 40.800 -0.021 0.000 1.094 16 D HN 0.521 nan 8.370 nan 0.000 0.425 17 S N -2.162 113.500 115.700 -0.063 0.000 2.705 17 S HA 0.704 5.173 4.470 -0.000 0.000 0.280 17 S C -0.230 174.250 174.600 -0.201 0.000 1.174 17 S CA -1.191 56.945 58.200 -0.107 0.000 0.823 17 S CB 2.315 65.477 63.200 -0.063 0.000 1.162 17 S HN 0.080 nan 8.310 nan 0.000 0.487 18 R N -0.372 119.919 120.500 -0.348 0.000 2.441 18 R HA 0.461 4.801 4.340 -0.000 0.000 0.284 18 R C -0.523 175.450 176.300 -0.544 0.000 1.070 18 R CA -0.409 55.336 56.100 -0.592 0.000 1.047 18 R CB 0.799 30.431 30.300 -1.114 0.000 1.016 18 R HN 0.660 nan 8.270 nan 0.000 0.477 19 C N 3.826 122.841 119.300 -0.475 0.000 2.246 19 C HA 0.259 4.719 4.460 -0.000 0.000 0.329 19 C C 0.870 175.625 174.990 -0.392 0.000 1.221 19 C CA -0.849 57.927 59.018 -0.403 0.000 1.697 19 C CB -0.928 26.682 27.740 -0.217 0.000 2.312 19 C HN 0.997 nan 8.230 nan 0.000 0.509 20 W N 3.153 124.288 121.300 -0.274 0.000 2.539 20 W HA 0.295 4.954 4.660 -0.000 0.000 0.281 20 W C 0.576 177.089 176.519 -0.010 0.000 1.220 20 W CA -0.263 56.973 57.345 -0.181 0.000 1.332 20 W CB 0.310 29.649 29.460 -0.202 0.000 1.095 20 W HN 0.582 nan 8.180 nan 0.000 0.571 21 F N -0.283 119.679 119.950 0.020 0.000 2.693 21 F HA 0.528 5.055 4.527 -0.000 0.000 0.309 21 F C -1.254 174.514 175.800 -0.054 0.000 1.129 21 F CA -1.461 56.534 58.000 -0.009 0.000 0.948 21 F CB 0.803 39.817 39.000 0.024 0.000 1.315 21 F HN -0.459 nan 8.300 nan 0.000 0.447 22 L N 2.974 123.854 121.223 -0.573 0.000 2.393 22 L HA 0.977 5.317 4.340 -0.000 0.000 0.260 22 L C -1.174 175.483 176.870 -0.356 0.000 1.002 22 L CA -1.177 53.430 54.840 -0.389 0.000 0.818 22 L CB 2.090 43.849 42.059 -0.499 0.000 1.369 22 L HN 0.733 nan 8.230 nan 0.000 0.412 23 A N 0.964 123.753 122.820 -0.052 0.000 2.488 23 A HA 0.624 4.944 4.320 -0.000 0.000 0.295 23 A C -2.077 175.723 177.584 0.360 0.000 1.045 23 A CA -0.431 51.745 52.037 0.232 0.000 0.703 23 A CB 0.745 20.062 19.000 0.528 0.000 1.271 23 A HN 0.656 nan 8.150 nan 0.000 0.400 24 W N 2.919 124.391 121.300 0.287 0.000 2.261 24 W HA 0.392 5.052 4.660 -0.001 0.000 0.323 24 W C 0.879 177.201 176.519 -0.330 0.000 1.243 24 W CA -0.043 57.358 57.345 0.093 0.000 1.210 24 W CB 0.955 30.462 29.460 0.080 0.000 1.149 24 W HN 0.824 nan 8.180 nan 0.000 0.562 25 N N 2.701 121.016 118.700 -0.642 0.000 2.415 25 N HA 0.064 4.804 4.740 -0.000 0.000 0.248 25 N C -1.974 173.337 175.510 -0.333 0.000 1.271 25 N CA -1.303 51.014 53.050 -1.221 0.000 0.913 25 N CB -0.050 37.501 38.487 -1.560 0.000 1.129 25 N HN 0.099 nan 8.380 nan 0.000 0.444 26 P HA -0.109 nan 4.420 nan 0.000 0.217 26 P C 0.886 178.158 177.300 -0.048 0.000 1.148 26 P CA 2.268 65.338 63.100 -0.049 0.000 0.828 26 P CB -0.070 31.622 31.700 -0.013 0.000 0.783 27 A N -0.831 121.943 122.820 -0.078 0.000 2.168 27 A HA 0.258 4.578 4.320 -0.000 0.000 0.215 27 A C 1.826 179.395 177.584 -0.024 0.000 1.152 27 A CA 1.097 53.109 52.037 -0.042 0.000 0.716 27 A CB -1.514 17.464 19.000 -0.038 0.000 0.794 27 A HN 0.261 nan 8.150 nan 0.000 0.465 28 G N -1.168 107.623 108.800 -0.014 0.000 2.168 28 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 28 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 28 G C 0.909 175.901 174.900 0.154 0.000 0.997 28 G CA 1.656 46.742 45.100 -0.023 0.000 0.708 28 G HN 1.292 nan 8.290 nan 0.000 0.520 29 T N -2.446 112.228 114.554 0.200 0.000 3.037 29 T HA 0.590 4.940 4.350 -0.000 0.000 0.251 29 T C 0.813 175.781 174.700 0.447 0.000 1.079 29 T CA 0.652 62.911 62.100 0.264 0.000 1.067 29 T CB 0.471 69.409 68.868 0.117 0.000 0.948 29 T HN 0.480 nan 8.240 nan 0.000 0.496 30 L N 1.006 122.493 121.223 0.441 0.000 2.401 30 L HA 0.698 5.038 4.340 -0.000 0.000 0.266 30 L C -1.483 175.672 176.870 0.474 0.000 0.991 30 L CA -1.396 53.732 54.840 0.481 0.000 0.818 30 L CB 2.645 44.913 42.059 0.349 0.000 1.321 30 L HN 0.054 nan 8.230 nan 0.000 0.413 31 L N 2.618 124.062 121.223 0.370 0.000 2.325 31 L HA 0.796 5.136 4.340 -0.000 0.000 0.281 31 L C -0.221 176.826 176.870 0.295 0.000 1.004 31 L CA -0.090 54.752 54.840 0.003 0.000 0.823 31 L CB 1.560 43.241 42.059 -0.630 0.000 1.236 31 L HN 0.674 nan 8.230 nan 0.000 0.415 32 A N 3.528 126.549 122.820 0.336 0.000 2.301 32 A HA 0.738 5.057 4.320 -0.000 0.000 0.298 32 A C -0.176 177.487 177.584 0.131 0.000 1.185 32 A CA -0.008 52.142 52.037 0.188 0.000 0.830 32 A CB 0.472 19.463 19.000 -0.014 0.000 1.112 32 A HN 0.833 nan 8.150 nan 0.000 0.508 33 S N 0.569 116.397 115.700 0.213 0.000 2.566 33 S HA 0.770 5.240 4.470 -0.000 0.000 0.298 33 S C -0.266 174.458 174.600 0.207 0.000 1.083 33 S CA -0.229 58.111 58.200 0.233 0.000 0.978 33 S CB 0.898 64.352 63.200 0.422 0.000 1.073 33 S HN 1.819 nan 8.310 nan 0.000 0.491 34 C N -0.131 119.157 119.300 -0.021 0.000 3.090 34 C HA 1.077 5.536 4.460 -0.000 0.000 0.305 34 C C 0.445 175.098 174.990 -0.561 0.000 1.292 34 C CA 0.176 59.059 59.018 -0.225 0.000 1.482 34 C CB 0.819 28.509 27.740 -0.085 0.000 1.897 34 C HN 1.486 nan 8.230 nan 0.000 0.469 35 G N 0.199 108.648 108.800 -0.585 0.000 2.570 35 G HA2 0.559 4.519 3.960 -0.000 0.000 0.310 35 G HA3 0.559 4.519 3.960 -0.000 0.000 0.310 35 G C 0.473 175.275 174.900 -0.164 0.000 1.266 35 G CA 0.107 44.972 45.100 -0.391 0.000 0.825 35 G HN 1.607 nan 8.290 nan 0.000 0.483 36 G N -0.168 108.534 108.800 -0.163 0.000 2.679 36 G HA2 0.095 4.055 3.960 -0.000 0.000 0.212 36 G HA3 0.095 4.055 3.960 -0.000 0.000 0.212 36 G C 0.936 175.816 174.900 -0.034 0.000 1.137 36 G CA 1.596 46.651 45.100 -0.075 0.000 0.787 36 G HN 0.712 nan 8.290 nan 0.000 0.534 37 D N -0.404 119.994 120.400 -0.002 0.000 2.319 37 D HA 0.009 4.649 4.640 -0.000 0.000 0.230 37 D C 1.317 177.648 176.300 0.053 0.000 1.094 37 D CA -0.458 53.568 54.000 0.045 0.000 0.856 37 D CB -0.283 40.569 40.800 0.086 0.000 0.915 37 D HN 0.348 nan 8.370 nan 0.000 0.517 38 R N -1.469 119.047 120.500 0.026 0.000 3.954 38 R HA -0.140 4.200 4.340 -0.000 0.000 0.422 38 R C -0.310 176.035 176.300 0.075 0.000 1.091 38 R CA 0.800 56.925 56.100 0.041 0.000 1.168 38 R CB -1.421 28.917 30.300 0.064 0.000 1.752 38 R HN 0.199 nan 8.270 nan 0.000 0.547 39 R N 0.822 121.375 120.500 0.088 0.000 2.668 39 R HA 0.564 4.904 4.340 -0.000 0.000 0.279 39 R C 0.102 176.456 176.300 0.090 0.000 0.976 39 R CA -0.871 55.277 56.100 0.079 0.000 0.978 39 R CB 0.830 31.172 30.300 0.070 0.000 1.133 39 R HN 0.013 nan 8.270 nan 0.000 0.484 40 I N 1.993 122.518 120.570 -0.076 0.000 2.378 40 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 40 I C 0.307 176.291 176.117 -0.221 0.000 0.992 40 I CA -0.437 60.770 61.300 -0.156 0.000 1.154 40 I CB 1.556 39.289 38.000 -0.444 0.000 1.315 40 I HN 0.161 nan 8.210 nan 0.000 0.448 41 R N 6.097 126.523 120.500 -0.123 0.000 2.637 41 R HA 0.668 5.008 4.340 -0.000 0.000 0.291 41 R C -1.131 174.921 176.300 -0.414 0.000 0.963 41 R CA -0.967 54.923 56.100 -0.349 0.000 0.901 41 R CB 2.222 32.261 30.300 -0.435 0.000 1.160 41 R HN 0.413 nan 8.270 nan 0.000 0.457 42 I N 2.346 122.596 120.570 -0.533 0.000 2.362 42 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 42 I C -0.715 175.190 176.117 -0.354 0.000 0.994 42 I CA -0.853 60.285 61.300 -0.268 0.000 1.158 42 I CB 1.008 38.965 38.000 -0.072 0.000 1.315 42 I HN 0.504 nan 8.210 nan 0.000 0.451 43 W N 4.711 126.125 121.300 0.190 0.000 2.529 43 W HA 0.703 5.363 4.660 0.000 0.000 0.321 43 W C 0.480 177.289 176.519 0.483 0.000 1.047 43 W CA -0.515 57.007 57.345 0.295 0.000 1.216 43 W CB 2.077 31.713 29.460 0.294 0.000 1.357 43 W HN 0.624 nan 8.180 nan 0.000 0.489 44 G N 0.674 109.837 108.800 0.604 0.000 2.672 44 G HA2 0.561 4.520 3.960 -0.000 0.000 0.292 44 G HA3 0.561 4.520 3.960 -0.000 0.000 0.292 44 G C -1.154 173.731 174.900 -0.026 0.000 1.375 44 G CA -0.837 44.496 45.100 0.388 0.000 0.890 44 G HN 0.145 nan 8.290 nan 0.000 0.476 45 T N 1.258 115.472 114.554 -0.567 0.000 2.884 45 T HA 0.392 4.742 4.350 -0.000 0.000 0.298 45 T C -0.307 174.210 174.700 -0.305 0.000 0.998 45 T CA 0.358 62.028 62.100 -0.717 0.000 1.124 45 T CB 0.748 69.065 68.868 -0.918 0.000 0.931 45 T HN 0.420 nan 8.240 nan 0.000 0.531 46 E N 1.443 121.505 120.200 -0.229 0.000 2.260 46 E HA 0.478 4.828 4.350 -0.000 0.000 0.266 46 E C 0.716 177.241 176.600 -0.125 0.000 0.887 46 E CA -0.595 55.728 56.400 -0.129 0.000 0.777 46 E CB 1.993 31.655 29.700 -0.063 0.000 1.205 46 E HN 0.834 nan 8.360 nan 0.000 0.414 47 G N 4.176 112.911 108.800 -0.108 0.000 2.651 47 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.315 47 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.315 47 G C 0.429 175.252 174.900 -0.128 0.000 1.258 47 G CA 0.825 45.868 45.100 -0.095 0.000 1.002 47 G HN 0.762 nan 8.290 nan 0.000 0.551 48 D N 0.485 120.824 120.400 -0.102 0.000 2.358 48 D HA 0.434 5.074 4.640 -0.000 0.000 0.224 48 D C 0.685 176.914 176.300 -0.117 0.000 1.123 48 D CA 0.740 54.678 54.000 -0.102 0.000 0.833 48 D CB 0.212 40.978 40.800 -0.057 0.000 0.946 48 D HN 0.476 nan 8.370 nan 0.000 0.505 49 S N -0.716 114.890 115.700 -0.156 0.000 2.595 49 S HA 0.475 4.945 4.470 -0.000 0.000 0.281 49 S C -1.262 173.210 174.600 -0.212 0.000 1.117 49 S CA -0.984 57.149 58.200 -0.111 0.000 0.873 49 S CB 0.969 64.160 63.200 -0.015 0.000 1.108 49 S HN 0.161 nan 8.310 nan 0.000 0.477 50 W N 2.659 123.865 121.300 -0.155 0.000 2.322 50 W HA 0.615 5.275 4.660 -0.000 0.000 0.307 50 W C 0.092 176.698 176.519 0.144 0.000 1.220 50 W CA -0.392 56.884 57.345 -0.115 0.000 1.210 50 W CB 0.364 29.517 29.460 -0.511 0.000 1.223 50 W HN 0.568 nan 8.180 nan 0.000 0.511 51 I N 1.059 121.885 120.570 0.427 0.000 3.002 51 I HA 0.572 4.742 4.170 -0.000 0.000 0.310 51 I C -0.766 175.550 176.117 0.332 0.000 1.087 51 I CA -1.223 60.319 61.300 0.403 0.000 1.017 51 I CB 1.633 39.727 38.000 0.158 0.000 1.226 51 I HN 0.285 nan 8.210 nan 0.000 0.443 52 C N 4.704 123.982 119.300 -0.038 0.000 2.540 52 C HA 0.321 4.781 4.460 -0.000 0.000 0.377 52 C C 1.561 176.392 174.990 -0.264 0.000 1.274 52 C CA -0.269 58.387 59.018 -0.604 0.000 1.718 52 C CB -0.667 26.562 27.740 -0.851 0.000 2.391 52 C HN 0.836 nan 8.230 nan 0.000 0.565 53 K N 2.773 123.058 120.400 -0.192 0.000 2.186 53 K HA 0.123 4.443 4.320 -0.000 0.000 0.202 53 K C 0.473 177.034 176.600 -0.064 0.000 1.052 53 K CA 0.632 56.884 56.287 -0.059 0.000 0.965 53 K CB 0.045 32.572 32.500 0.046 0.000 0.746 53 K HN 0.691 nan 8.250 nan 0.000 0.457 54 S N -0.055 115.564 115.700 -0.135 0.000 2.537 54 S HA 0.407 4.876 4.470 -0.000 0.000 0.270 54 S C -0.928 173.539 174.600 -0.222 0.000 1.142 54 S CA -0.900 57.245 58.200 -0.092 0.000 0.870 54 S CB 2.809 66.059 63.200 0.085 0.000 1.112 54 S HN -0.151 nan 8.310 nan 0.000 0.466 55 V N 2.717 122.528 119.914 -0.171 0.000 2.409 55 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 55 V C -1.246 174.742 176.094 -0.177 0.000 1.020 55 V CA -0.645 61.533 62.300 -0.203 0.000 0.848 55 V CB 1.219 32.950 31.823 -0.153 0.000 0.990 55 V HN 0.686 nan 8.190 nan 0.000 0.430 56 L N 5.679 126.716 121.223 -0.311 0.000 2.272 56 L HA 0.594 4.934 4.340 -0.000 0.000 0.284 56 L C 0.521 177.274 176.870 -0.195 0.000 1.045 56 L CA 0.598 55.167 54.840 -0.451 0.000 0.842 56 L CB 0.991 42.303 42.059 -1.245 0.000 1.224 56 L HN 0.858 nan 8.230 nan 0.000 0.430 57 S N 0.416 116.154 115.700 0.062 0.000 2.709 57 S HA 0.830 5.300 4.470 -0.000 0.000 0.302 57 S C 0.583 175.327 174.600 0.240 0.000 1.127 57 S CA -0.035 58.249 58.200 0.139 0.000 0.905 57 S CB 1.795 65.036 63.200 0.068 0.000 1.151 57 S HN 0.782 nan 8.310 nan 0.000 0.510 58 E N -1.351 118.943 120.200 0.156 0.000 2.791 58 E HA -0.159 4.191 4.350 -0.000 0.000 0.271 58 E C 1.000 177.624 176.600 0.040 0.000 1.044 58 E CA 1.815 58.270 56.400 0.091 0.000 0.814 58 E CB -2.395 27.344 29.700 0.065 0.000 1.400 58 E HN 1.585 nan 8.360 nan 0.000 0.423 59 G N -2.024 106.825 108.800 0.082 0.000 2.724 59 G HA2 0.330 4.290 3.960 -0.000 0.000 0.205 59 G HA3 0.330 4.290 3.960 -0.000 0.000 0.205 59 G C 0.527 175.192 174.900 -0.391 0.000 1.112 59 G CA 0.670 45.622 45.100 -0.247 0.000 0.793 59 G HN 0.633 nan 8.290 nan 0.000 0.526 60 H N -0.402 118.728 119.070 0.100 0.000 2.768 60 H HA 0.397 4.953 4.556 -0.000 0.000 0.371 60 H C -0.032 175.321 175.328 0.042 0.000 1.151 60 H CA -0.511 55.571 56.048 0.056 0.000 1.165 60 H CB 2.243 32.046 29.762 0.068 0.000 1.722 60 H HN -0.024 nan 8.280 nan 0.000 0.543 61 Q N 1.200 121.100 119.800 0.167 0.000 2.282 61 Q HA 0.238 4.578 4.340 -0.000 0.000 0.206 61 Q C 0.247 176.299 176.000 0.087 0.000 0.878 61 Q CA 0.286 56.148 55.803 0.098 0.000 0.944 61 Q CB 1.339 30.117 28.738 0.066 0.000 1.100 61 Q HN 0.526 nan 8.270 nan 0.000 0.509 62 R N -0.831 119.723 120.500 0.091 0.000 2.831 62 R HA 0.390 4.730 4.340 -0.000 0.000 0.266 62 R C -0.515 175.766 176.300 -0.032 0.000 1.051 62 R CA -0.763 55.371 56.100 0.057 0.000 0.943 62 R CB 0.553 30.916 30.300 0.106 0.000 1.228 62 R HN -0.166 nan 8.270 nan 0.000 0.467 63 T N 1.479 115.969 114.554 -0.106 0.000 2.781 63 T HA -0.042 4.308 4.350 -0.000 0.000 0.270 63 T C 0.028 174.465 174.700 -0.437 0.000 1.022 63 T CA 0.449 62.362 62.100 -0.312 0.000 1.144 63 T CB -0.039 68.441 68.868 -0.645 0.000 1.039 63 T HN 0.142 nan 8.240 nan 0.000 0.494 64 V N 5.838 125.555 119.914 -0.328 0.000 2.364 64 V HA 0.277 4.397 4.120 -0.000 0.000 0.272 64 V C 1.164 177.040 176.094 -0.364 0.000 1.036 64 V CA -0.478 61.605 62.300 -0.362 0.000 0.880 64 V CB 1.276 32.967 31.823 -0.220 0.000 0.991 64 V HN 0.697 nan 8.190 nan 0.000 0.460 65 R N 4.372 124.575 120.500 -0.495 0.000 2.090 65 R HA 0.234 4.574 4.340 -0.000 0.000 0.219 65 R C 0.486 176.577 176.300 -0.348 0.000 1.100 65 R CA 1.379 57.112 56.100 -0.612 0.000 0.991 65 R CB 0.231 30.159 30.300 -0.620 0.000 0.893 65 R HN 0.675 nan 8.270 nan 0.000 0.443 66 K N -0.818 119.407 120.400 -0.291 0.000 2.533 66 K HA 0.448 4.767 4.320 -0.000 0.000 0.272 66 K C -1.548 174.986 176.600 -0.111 0.000 0.985 66 K CA -0.909 55.195 56.287 -0.306 0.000 0.876 66 K CB 2.821 34.927 32.500 -0.658 0.000 1.452 66 K HN -0.052 nan 8.250 nan 0.000 0.439 67 V N -2.417 117.540 119.914 0.072 0.000 3.078 67 V HA 0.998 5.118 4.120 -0.000 0.000 0.311 67 V C -1.355 174.888 176.094 0.248 0.000 1.138 67 V CA -0.888 61.477 62.300 0.109 0.000 1.007 67 V CB 1.688 33.532 31.823 0.033 0.000 1.045 67 V HN 0.928 nan 8.190 nan 0.000 0.432 68 A N 1.478 124.437 122.820 0.232 0.000 2.566 68 A HA 0.809 5.129 4.320 -0.000 0.000 0.297 68 A C -1.858 176.018 177.584 0.487 0.000 1.059 68 A CA -0.564 51.745 52.037 0.452 0.000 0.691 68 A CB 1.255 20.568 19.000 0.522 0.000 1.282 68 A HN 0.962 nan 8.150 nan 0.000 0.401 69 W N 1.615 123.157 121.300 0.404 0.000 2.496 69 W HA 0.548 5.208 4.660 -0.001 0.000 0.327 69 W C 0.994 177.290 176.519 -0.372 0.000 1.086 69 W CA 0.174 57.594 57.345 0.125 0.000 1.222 69 W CB 1.763 31.310 29.460 0.146 0.000 1.304 69 W HN 0.857 nan 8.180 nan 0.000 0.547 70 S N 2.615 117.865 115.700 -0.750 0.000 2.573 70 S HA 0.099 4.568 4.470 -0.000 0.000 0.277 70 S C -1.388 173.094 174.600 -0.197 0.000 1.346 70 S CA -0.852 56.718 58.200 -1.050 0.000 1.034 70 S CB 0.917 63.478 63.200 -1.065 0.000 0.879 70 S HN 0.419 nan 8.310 nan 0.000 0.528 71 P HA -0.039 nan 4.420 nan 0.000 0.225 71 P C 1.516 178.833 177.300 0.029 0.000 1.148 71 P CA 0.943 64.062 63.100 0.033 0.000 0.779 71 P CB -0.637 31.095 31.700 0.053 0.000 0.780 72 C N -3.286 116.025 119.300 0.018 0.000 2.594 72 C HA 0.574 5.034 4.460 -0.000 0.000 0.265 72 C C 2.124 177.142 174.990 0.046 0.000 1.351 72 C CA 0.187 59.229 59.018 0.040 0.000 1.744 72 C CB -1.492 26.289 27.740 0.069 0.000 1.890 72 C HN 0.382 nan 8.230 nan 0.000 0.551 73 G N 1.645 110.493 108.800 0.080 0.000 2.184 73 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.264 73 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.264 73 G C 0.451 175.495 174.900 0.241 0.000 0.975 73 G CA 0.837 46.024 45.100 0.145 0.000 0.642 73 G HN 0.676 nan 8.290 nan 0.000 0.536 74 N N -1.064 117.693 118.700 0.096 0.000 2.424 74 N HA 0.274 5.014 4.740 -0.000 0.000 0.178 74 N C 0.093 175.445 175.510 -0.263 0.000 1.060 74 N CA 0.565 53.536 53.050 -0.132 0.000 0.901 74 N CB 0.160 38.442 38.487 -0.342 0.000 0.979 74 N HN 0.551 nan 8.380 nan 0.000 0.451 75 Y N 0.063 120.462 120.300 0.165 0.000 2.499 75 Y HA 0.549 5.099 4.550 0.000 0.000 0.347 75 Y C -0.739 175.252 175.900 0.152 0.000 0.987 75 Y CA -1.190 57.010 58.100 0.166 0.000 1.044 75 Y CB 1.594 40.055 38.460 0.002 0.000 1.245 75 Y HN -0.202 nan 8.280 nan 0.000 0.461 76 L N 2.400 123.842 121.223 0.366 0.000 2.365 76 L HA 0.947 5.287 4.340 -0.000 0.000 0.273 76 L C -0.884 176.264 176.870 0.463 0.000 1.000 76 L CA -0.553 54.334 54.840 0.078 0.000 0.819 76 L CB 1.556 43.258 42.059 -0.595 0.000 1.284 76 L HN 0.726 nan 8.230 nan 0.000 0.418 77 A N 2.704 125.822 122.820 0.495 0.000 2.325 77 A HA 0.844 5.164 4.320 -0.000 0.000 0.333 77 A C -0.752 176.951 177.584 0.197 0.000 1.155 77 A CA -0.172 52.063 52.037 0.330 0.000 0.814 77 A CB 1.077 20.130 19.000 0.087 0.000 1.206 77 A HN 0.808 nan 8.150 nan 0.000 0.482 78 S N 0.697 116.532 115.700 0.224 0.000 2.605 78 S HA 0.730 5.200 4.470 -0.000 0.000 0.308 78 S C -0.408 174.210 174.600 0.028 0.000 1.113 78 S CA -0.134 58.161 58.200 0.159 0.000 1.049 78 S CB 1.450 64.872 63.200 0.370 0.000 1.001 78 S HN 1.700 nan 8.310 nan 0.000 0.480 79 A N 2.218 124.968 122.820 -0.117 0.000 2.274 79 A HA 0.790 5.110 4.320 -0.000 0.000 0.309 79 A C 0.166 177.572 177.584 -0.296 0.000 1.226 79 A CA -0.625 51.305 52.037 -0.178 0.000 0.853 79 A CB 0.848 19.748 19.000 -0.166 0.000 1.146 79 A HN 0.954 nan 8.150 nan 0.000 0.518 80 S N 1.406 116.916 115.700 -0.317 0.000 2.566 80 S HA 0.605 5.075 4.470 -0.000 0.000 0.298 80 S C 0.268 174.852 174.600 -0.026 0.000 1.083 80 S CA -0.556 57.425 58.200 -0.365 0.000 0.978 80 S CB 0.342 63.102 63.200 -0.732 0.000 1.073 80 S HN 0.453 nan 8.310 nan 0.000 0.491 81 F N 2.140 121.964 119.950 -0.211 0.000 2.494 81 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 81 F C 1.890 177.629 175.800 -0.102 0.000 1.106 81 F CA 0.824 58.732 58.000 -0.152 0.000 1.452 81 F CB -0.841 38.089 39.000 -0.117 0.000 1.085 81 F HN 0.712 nan 8.300 nan 0.000 0.569 82 D N -0.491 119.970 120.400 0.101 0.000 2.352 82 D HA 0.156 4.795 4.640 -0.000 0.000 0.232 82 D C 1.421 177.741 176.300 0.034 0.000 1.055 82 D CA 0.817 54.859 54.000 0.072 0.000 0.891 82 D CB -0.401 40.461 40.800 0.105 0.000 0.897 82 D HN 0.156 nan 8.370 nan 0.000 0.529 83 A N -1.239 121.585 122.820 0.006 0.000 3.201 83 A HA -0.146 4.174 4.320 -0.000 0.000 0.260 83 A C 0.836 178.409 177.584 -0.019 0.000 1.222 83 A CA 1.338 53.359 52.037 -0.027 0.000 1.124 83 A CB -2.726 16.255 19.000 -0.032 0.000 1.155 83 A HN 0.824 nan 8.150 nan 0.000 0.924 84 T N -2.959 111.598 114.554 0.004 0.000 2.930 84 T HA 0.755 5.105 4.350 -0.000 0.000 0.290 84 T C -0.337 174.369 174.700 0.010 0.000 1.052 84 T CA 0.138 62.232 62.100 -0.010 0.000 1.017 84 T CB 2.173 71.045 68.868 0.007 0.000 1.137 84 T HN 0.755 nan 8.240 nan 0.000 0.511 85 T N 1.298 115.795 114.554 -0.095 0.000 2.812 85 T HA 0.527 4.877 4.350 -0.000 0.000 0.282 85 T C -0.425 174.174 174.700 -0.168 0.000 0.990 85 T CA -0.489 61.547 62.100 -0.106 0.000 0.960 85 T CB 0.416 69.115 68.868 -0.282 0.000 0.948 85 T HN 0.902 nan 8.240 nan 0.000 0.438 86 C N 4.213 123.509 119.300 -0.007 0.000 2.370 86 C HA 0.625 5.085 4.460 -0.000 0.000 0.354 86 C C 0.089 174.939 174.990 -0.233 0.000 1.218 86 C CA -0.991 57.857 59.018 -0.284 0.000 2.154 86 C CB -0.134 27.287 27.740 -0.532 0.000 2.391 86 C HN 0.655 nan 8.230 nan 0.000 0.540 87 I N 1.816 122.146 120.570 -0.399 0.000 2.404 87 I HA 0.377 4.547 4.170 -0.000 0.000 0.293 87 I C -0.776 175.245 176.117 -0.159 0.000 0.992 87 I CA -0.578 60.650 61.300 -0.119 0.000 1.149 87 I CB 0.927 38.820 38.000 -0.179 0.000 1.315 87 I HN 0.741 nan 8.210 nan 0.000 0.446 88 W N 5.072 126.492 121.300 0.200 0.000 2.656 88 W HA 0.555 5.215 4.660 -0.001 0.000 0.327 88 W C 0.105 176.828 176.519 0.341 0.000 1.041 88 W CA -0.723 56.758 57.345 0.227 0.000 1.229 88 W CB 1.411 30.966 29.460 0.160 0.000 1.397 88 W HN 0.321 nan 8.180 nan 0.000 0.479 89 K N 2.843 123.496 120.400 0.422 0.000 2.206 89 K HA 0.372 4.692 4.320 -0.000 0.000 0.264 89 K C -0.398 176.173 176.600 -0.049 0.000 0.967 89 K CA -0.844 55.506 56.287 0.105 0.000 0.844 89 K CB 1.112 33.617 32.500 0.010 0.000 1.099 89 K HN 0.425 nan 8.250 nan 0.000 0.441 90 K N 1.776 121.975 120.400 -0.335 0.000 2.339 90 K HA 0.173 4.492 4.320 -0.000 0.000 0.286 90 K C -0.924 175.438 176.600 -0.397 0.000 1.050 90 K CA 0.186 56.019 56.287 -0.756 0.000 0.956 90 K CB 0.498 32.536 32.500 -0.770 0.000 0.990 90 K HN 0.760 nan 8.250 nan 0.000 0.475 91 N N 3.166 121.666 118.700 -0.334 0.000 2.504 91 N HA 0.482 5.222 4.740 -0.000 0.000 0.280 91 N C -0.282 175.140 175.510 -0.146 0.000 1.052 91 N CA -0.012 52.933 53.050 -0.175 0.000 0.887 91 N CB 1.268 39.697 38.487 -0.096 0.000 1.323 91 N HN 0.965 nan 8.380 nan 0.000 0.509 95 F N 0.160 120.151 119.950 0.069 0.000 2.532 95 F HA 0.593 5.120 4.527 -0.000 0.000 0.321 95 F C 0.440 176.374 175.800 0.224 0.000 1.089 95 F CA -0.554 57.527 58.000 0.136 0.000 0.926 95 F CB 2.582 41.647 39.000 0.107 0.000 1.168 95 F HN 0.659 nan 8.300 nan 0.000 0.459 96 E N 1.012 121.446 120.200 0.389 0.000 2.238 96 E HA 0.432 4.782 4.350 -0.000 0.000 0.267 96 E C -1.431 175.305 176.600 0.227 0.000 0.887 96 E CA -1.044 55.530 56.400 0.291 0.000 0.769 96 E CB 1.803 31.581 29.700 0.129 0.000 1.187 96 E HN 0.588 nan 8.360 nan 0.000 0.416 97 C N 4.163 123.429 119.300 -0.057 0.000 2.619 97 C HA 0.163 4.623 4.460 -0.000 0.000 0.389 97 C C 1.452 176.258 174.990 -0.306 0.000 1.314 97 C CA 0.012 58.660 59.018 -0.616 0.000 1.678 97 C CB -1.136 25.990 27.740 -1.024 0.000 2.398 97 C HN 0.708 nan 8.230 nan 0.000 0.582 98 V N 3.440 123.224 119.914 -0.217 0.000 3.125 98 V HA 0.330 4.450 4.120 -0.000 0.000 0.249 98 V C 0.814 176.841 176.094 -0.111 0.000 1.113 98 V CA 1.067 63.322 62.300 -0.075 0.000 1.106 98 V CB -0.503 31.372 31.823 0.087 0.000 0.768 98 V HN 0.838 nan 8.190 nan 0.000 0.468 99 T N -0.029 114.388 114.554 -0.228 0.000 2.932 99 T HA 0.547 4.897 4.350 -0.000 0.000 0.318 99 T C -1.079 173.396 174.700 -0.376 0.000 1.265 99 T CA 0.035 61.988 62.100 -0.246 0.000 1.036 99 T CB 2.095 70.825 68.868 -0.230 0.000 1.209 99 T HN 0.347 nan 8.240 nan 0.000 0.484 100 T N 4.555 118.917 114.554 -0.319 0.000 2.809 100 T HA 0.523 4.873 4.350 -0.000 0.000 0.284 100 T C -0.458 174.043 174.700 -0.331 0.000 0.992 100 T CA -0.585 61.317 62.100 -0.330 0.000 0.957 100 T CB 0.661 69.375 68.868 -0.256 0.000 0.942 100 T HN 0.501 nan 8.240 nan 0.000 0.439 101 L N 3.800 124.750 121.223 -0.454 0.000 2.261 101 L HA 0.485 4.825 4.340 -0.000 0.000 0.289 101 L C 0.419 177.089 176.870 -0.334 0.000 1.059 101 L CA -0.500 53.978 54.840 -0.605 0.000 0.816 101 L CB 0.575 41.898 42.059 -1.226 0.000 1.191 101 L HN 0.581 nan 8.230 nan 0.000 0.431 102 E N 1.490 121.626 120.200 -0.107 0.000 2.221 102 E HA 0.698 5.048 4.350 -0.000 0.000 0.268 102 E C 0.497 177.149 176.600 0.087 0.000 0.933 102 E CA -0.189 56.198 56.400 -0.022 0.000 0.809 102 E CB 2.329 32.025 29.700 -0.006 0.000 1.190 102 E HN 0.722 nan 8.360 nan 0.000 0.406 103 G N 1.147 109.887 108.800 -0.100 0.000 3.611 103 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 103 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 103 G C -0.204 174.325 174.900 -0.618 0.000 1.023 103 G CA -0.620 44.324 45.100 -0.260 0.000 0.887 103 G HN 0.503 nan 8.290 nan 0.000 0.420 104 H N 1.626 120.253 119.070 -0.738 0.000 2.897 104 H HA 0.222 4.778 4.556 -0.000 0.000 0.347 104 H C 1.219 176.397 175.328 -0.250 0.000 1.068 104 H CA 0.896 56.593 56.048 -0.585 0.000 1.426 104 H CB 1.122 30.588 29.762 -0.493 0.000 1.410 104 H HN 0.502 nan 8.280 nan 0.000 0.597 105 E N 1.609 121.807 120.200 -0.004 0.000 2.285 105 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 105 E C 0.135 176.711 176.600 -0.041 0.000 0.997 105 E CA 0.477 56.873 56.400 -0.006 0.000 0.845 105 E CB 0.459 30.172 29.700 0.022 0.000 0.782 105 E HN 0.520 nan 8.360 nan 0.000 0.491 106 N N 0.385 119.040 118.700 -0.076 0.000 3.157 106 N HA 0.133 4.873 4.740 -0.000 0.000 0.291 106 N C -0.896 174.514 175.510 -0.167 0.000 1.515 106 N CA -0.635 52.341 53.050 -0.123 0.000 0.807 106 N CB 0.800 39.197 38.487 -0.149 0.000 1.672 106 N HN -0.170 nan 8.380 nan 0.000 0.592 107 E N 0.651 120.723 120.200 -0.214 0.000 2.708 107 E HA 0.016 4.366 4.350 -0.000 0.000 0.260 107 E C -0.543 175.915 176.600 -0.237 0.000 0.937 107 E CA 0.440 56.701 56.400 -0.233 0.000 0.953 107 E CB 0.249 29.637 29.700 -0.521 0.000 0.915 107 E HN 0.161 nan 8.360 nan 0.000 0.487 108 V N 4.888 124.711 119.914 -0.153 0.000 2.465 108 V HA 0.084 4.204 4.120 -0.000 0.000 0.279 108 V C 1.033 177.050 176.094 -0.129 0.000 1.045 108 V CA -0.404 61.761 62.300 -0.225 0.000 0.938 108 V CB 1.452 33.176 31.823 -0.166 0.000 0.986 108 V HN 0.616 nan 8.190 nan 0.000 0.467 109 K N 1.728 122.022 120.400 -0.178 0.000 2.335 109 K HA 0.315 4.635 4.320 -0.000 0.000 0.195 109 K C 0.576 177.079 176.600 -0.161 0.000 1.058 109 K CA 0.356 56.565 56.287 -0.130 0.000 0.988 109 K CB 0.993 33.416 32.500 -0.127 0.000 0.880 109 K HN 0.598 nan 8.250 nan 0.000 0.513 110 S N -0.396 115.209 115.700 -0.158 0.000 2.565 110 S HA 0.582 5.052 4.470 -0.000 0.000 0.269 110 S C -1.971 172.551 174.600 -0.129 0.000 1.153 110 S CA -0.629 57.475 58.200 -0.161 0.000 0.835 110 S CB 1.716 64.843 63.200 -0.121 0.000 1.122 110 S HN -0.109 nan 8.310 nan 0.000 0.462 111 V N 1.482 121.325 119.914 -0.118 0.000 3.012 111 V HA 0.975 5.095 4.120 -0.000 0.000 0.307 111 V C -1.245 174.857 176.094 0.013 0.000 1.166 111 V CA 0.302 62.561 62.300 -0.067 0.000 0.974 111 V CB 1.636 33.395 31.823 -0.106 0.000 1.040 111 V HN 1.574 nan 8.190 nan 0.000 0.428 112 A N 4.683 127.556 122.820 0.089 0.000 2.589 112 A HA 0.828 5.148 4.320 -0.000 0.000 0.296 112 A C -2.125 175.702 177.584 0.405 0.000 1.062 112 A CA -0.561 51.670 52.037 0.325 0.000 0.686 112 A CB 1.286 20.515 19.000 0.381 0.000 1.282 112 A HN 0.906 nan 8.150 nan 0.000 0.404 113 W N 1.196 122.699 121.300 0.339 0.000 2.469 113 W HA 0.633 5.293 4.660 -0.000 0.000 0.320 113 W C 0.593 176.906 176.519 -0.343 0.000 1.086 113 W CA 0.186 57.566 57.345 0.058 0.000 1.211 113 W CB 1.837 31.361 29.460 0.107 0.000 1.298 113 W HN 1.004 nan 8.180 nan 0.000 0.525 114 A N 5.052 127.379 122.820 -0.823 0.000 2.386 114 A HA 0.272 4.592 4.320 -0.000 0.000 0.248 114 A C -1.218 176.228 177.584 -0.231 0.000 1.082 114 A CA -0.949 50.441 52.037 -1.078 0.000 0.789 114 A CB 0.036 18.133 19.000 -1.505 0.000 1.025 114 A HN 0.557 nan 8.150 nan 0.000 0.490 115 P HA -0.149 nan 4.420 nan 0.000 0.222 115 P C 1.348 178.661 177.300 0.022 0.000 1.147 115 P CA 1.777 64.903 63.100 0.042 0.000 0.790 115 P CB -0.112 31.645 31.700 0.096 0.000 0.780 116 S N -1.145 114.544 115.700 -0.017 0.000 2.453 116 S HA 0.086 4.556 4.470 -0.000 0.000 0.231 116 S C 1.920 176.532 174.600 0.019 0.000 1.005 116 S CA 1.011 59.213 58.200 0.005 0.000 0.949 116 S CB -1.550 61.649 63.200 -0.002 0.000 0.774 116 S HN 0.310 nan 8.310 nan 0.000 0.510 117 G N 1.593 110.411 108.800 0.030 0.000 2.179 117 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 117 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 117 G C 0.577 175.549 174.900 0.120 0.000 0.977 117 G CA 0.499 45.657 45.100 0.097 0.000 0.641 117 G HN 0.643 nan 8.290 nan 0.000 0.533 118 N N -0.545 118.181 118.700 0.043 0.000 2.373 118 N HA 0.421 5.161 4.740 -0.000 0.000 0.181 118 N C 0.428 175.950 175.510 0.019 0.000 1.082 118 N CA 0.252 53.318 53.050 0.027 0.000 0.885 118 N CB 0.409 38.908 38.487 0.020 0.000 0.977 118 N HN 0.430 nan 8.380 nan 0.000 0.462 119 L N 1.086 122.287 121.223 -0.036 0.000 2.371 119 L HA 0.627 4.967 4.340 -0.000 0.000 0.262 119 L C -1.040 175.763 176.870 -0.111 0.000 1.006 119 L CA -1.144 53.650 54.840 -0.076 0.000 0.818 119 L CB 2.091 44.032 42.059 -0.196 0.000 1.354 119 L HN -0.065 nan 8.230 nan 0.000 0.415 120 L N -0.064 121.178 121.223 0.032 0.000 2.359 120 L HA 1.094 5.434 4.340 -0.000 0.000 0.256 120 L C -1.003 176.097 176.870 0.383 0.000 1.026 120 L CA -0.751 54.125 54.840 0.059 0.000 0.828 120 L CB 2.181 43.955 42.059 -0.476 0.000 1.406 120 L HN 0.593 nan 8.230 nan 0.000 0.413 121 A N 0.534 123.620 122.820 0.443 0.000 2.386 121 A HA 0.895 5.215 4.320 -0.000 0.000 0.311 121 A C -0.374 177.341 177.584 0.218 0.000 1.068 121 A CA -0.090 52.135 52.037 0.313 0.000 0.743 121 A CB 1.675 20.723 19.000 0.080 0.000 1.258 121 A HN 0.930 nan 8.150 nan 0.000 0.429 122 T N -1.615 113.127 114.554 0.314 0.000 2.907 122 T HA 0.736 5.086 4.350 -0.000 0.000 0.292 122 T C -0.178 174.658 174.700 0.226 0.000 1.043 122 T CA -0.276 61.971 62.100 0.245 0.000 1.003 122 T CB 0.800 69.879 68.868 0.351 0.000 1.084 122 T HN 1.934 nan 8.240 nan 0.000 0.483 123 C N -0.047 119.249 119.300 -0.007 0.000 3.171 123 C HA 0.977 5.437 4.460 -0.000 0.000 0.308 123 C C -0.380 174.370 174.990 -0.401 0.000 1.334 123 C CA -0.682 58.259 59.018 -0.128 0.000 1.473 123 C CB 1.092 28.792 27.740 -0.066 0.000 1.866 123 C HN 1.225 nan 8.230 nan 0.000 0.465 124 S N -0.413 115.030 115.700 -0.429 0.000 2.607 124 S HA 0.498 4.968 4.470 -0.000 0.000 0.273 124 S C 0.571 174.992 174.600 -0.298 0.000 1.148 124 S CA -0.490 57.402 58.200 -0.514 0.000 0.833 124 S CB 1.534 64.157 63.200 -0.961 0.000 1.130 124 S HN 1.082 nan 8.310 nan 0.000 0.470 125 R N 0.859 121.186 120.500 -0.288 0.000 2.211 125 R HA -0.127 4.213 4.340 -0.000 0.000 0.240 125 R C 0.933 177.128 176.300 -0.175 0.000 1.144 125 R CA 2.365 58.321 56.100 -0.241 0.000 0.992 125 R CB -0.556 29.577 30.300 -0.278 0.000 0.869 125 R HN 0.769 nan 8.270 nan 0.000 0.462 126 D N 0.340 120.648 120.400 -0.152 0.000 2.378 126 D HA -0.128 4.511 4.640 -0.000 0.000 0.227 126 D C -0.182 176.116 176.300 -0.003 0.000 1.012 126 D CA 0.560 54.527 54.000 -0.056 0.000 0.905 126 D CB -0.119 40.683 40.800 0.003 0.000 0.895 126 D HN 0.326 nan 8.370 nan 0.000 0.532 127 K N -1.232 119.148 120.400 -0.033 0.000 3.379 127 K HA -0.142 4.178 4.320 -0.000 0.000 0.300 127 K C -0.319 176.334 176.600 0.089 0.000 1.302 127 K CA 0.847 57.141 56.287 0.012 0.000 0.877 127 K CB -2.524 29.989 32.500 0.021 0.000 1.343 127 K HN 0.483 nan 8.250 nan 0.000 0.488 128 S N -1.147 114.623 115.700 0.116 0.000 2.599 128 S HA 0.757 5.227 4.470 -0.000 0.000 0.287 128 S C -0.221 174.524 174.600 0.241 0.000 1.105 128 S CA -0.881 57.450 58.200 0.217 0.000 0.899 128 S CB 2.826 66.249 63.200 0.371 0.000 1.100 128 S HN 0.016 nan 8.310 nan 0.000 0.482 129 V N 1.896 121.927 119.914 0.195 0.000 2.417 129 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 129 V C -1.241 174.975 176.094 0.202 0.000 1.024 129 V CA -0.501 61.881 62.300 0.136 0.000 0.861 129 V CB 1.017 32.753 31.823 -0.145 0.000 0.985 129 V HN 0.902 nan 8.190 nan 0.000 0.436 130 W N 3.402 124.641 121.300 -0.103 0.000 2.478 130 W HA 0.659 5.318 4.660 -0.000 0.000 0.318 130 W C -0.373 175.894 176.519 -0.419 0.000 1.062 130 W CA -0.939 56.174 57.345 -0.386 0.000 1.210 130 W CB 1.607 30.703 29.460 -0.606 0.000 1.325 130 W HN 0.264 nan 8.180 nan 0.000 0.496 131 V N 3.793 123.453 119.914 -0.424 0.000 2.394 131 V HA 0.358 4.477 4.120 -0.000 0.000 0.282 131 V C -0.866 174.998 176.094 -0.383 0.000 1.031 131 V CA -0.808 61.265 62.300 -0.378 0.000 0.881 131 V CB 0.247 31.625 31.823 -0.740 0.000 0.982 131 V HN 0.440 nan 8.190 nan 0.000 0.451 132 W N 2.470 123.739 121.300 -0.052 0.000 2.632 132 W HA 0.613 5.273 4.660 0.000 0.000 0.328 132 W C 0.116 176.631 176.519 -0.007 0.000 1.044 132 W CA -0.548 56.801 57.345 0.007 0.000 1.225 132 W CB 1.244 30.743 29.460 0.065 0.000 1.396 132 W HN 0.502 nan 8.180 nan 0.000 0.499 133 E N 1.899 122.232 120.200 0.221 0.000 2.166 133 E HA 0.476 4.826 4.350 -0.000 0.000 0.275 133 E C -1.472 175.131 176.600 0.004 0.000 0.941 133 E CA -0.749 55.711 56.400 0.099 0.000 0.784 133 E CB 2.161 31.901 29.700 0.066 0.000 1.115 133 E HN 0.360 nan 8.360 nan 0.000 0.399 134 V N 4.607 124.434 119.914 -0.144 0.000 2.427 134 V HA 0.263 4.383 4.120 -0.000 0.000 0.286 134 V C -0.664 175.279 176.094 -0.251 0.000 1.034 134 V CA -0.330 61.685 62.300 -0.475 0.000 0.893 134 V CB 1.424 32.790 31.823 -0.761 0.000 0.982 134 V HN 0.870 nan 8.190 nan 0.000 0.452 135 D N 4.642 124.897 120.400 -0.241 0.000 2.564 135 D HA 0.227 4.867 4.640 -0.000 0.000 0.273 135 D C 0.992 177.233 176.300 -0.099 0.000 1.192 135 D CA -0.121 53.809 54.000 -0.117 0.000 1.080 135 D CB 0.393 41.152 40.800 -0.068 0.000 1.160 135 D HN 0.517 nan 8.370 nan 0.000 0.607 136 E N -0.261 119.911 120.200 -0.046 0.000 2.268 136 E HA -0.206 4.143 4.350 -0.000 0.000 0.195 136 E C 0.615 177.208 176.600 -0.012 0.000 0.995 136 E CA 1.050 57.438 56.400 -0.020 0.000 0.836 136 E CB -0.296 29.402 29.700 -0.004 0.000 0.763 136 E HN 0.517 nan 8.360 nan 0.000 0.491 137 E N 0.579 120.766 120.200 -0.022 0.000 2.489 137 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 137 E C 0.190 176.791 176.600 0.002 0.000 1.057 137 E CA 0.947 57.347 56.400 -0.001 0.000 0.866 137 E CB -0.357 29.345 29.700 0.004 0.000 0.916 137 E HN 0.542 nan 8.360 nan 0.000 0.500 138 D N 1.193 121.563 120.400 -0.051 0.000 2.870 138 D HA -0.209 4.431 4.640 -0.000 0.000 0.228 138 D C -0.042 176.231 176.300 -0.046 0.000 1.147 138 D CA 1.347 55.306 54.000 -0.070 0.000 0.757 138 D CB -2.272 38.585 40.800 0.095 0.000 1.091 138 D HN 0.328 nan 8.370 nan 0.000 0.429 139 E N -1.410 118.725 120.200 -0.109 0.000 2.231 139 E HA 0.668 5.017 4.350 -0.000 0.000 0.277 139 E C -0.577 175.943 176.600 -0.133 0.000 0.999 139 E CA -0.685 55.717 56.400 0.004 0.000 0.827 139 E CB 1.218 30.934 29.700 0.026 0.000 1.101 139 E HN 0.584 nan 8.360 nan 0.000 0.393 140 Y N 0.818 121.146 120.300 0.045 0.000 2.364 140 Y HA 0.342 4.892 4.550 -0.000 0.000 0.340 140 Y C 0.022 176.053 175.900 0.218 0.000 0.975 140 Y CA -0.695 57.468 58.100 0.104 0.000 1.089 140 Y CB 1.910 40.373 38.460 0.005 0.000 1.192 140 Y HN 0.475 nan 8.280 nan 0.000 0.454 141 E N 1.693 122.116 120.200 0.371 0.000 2.272 141 E HA 0.349 4.699 4.350 -0.000 0.000 0.269 141 E C -1.470 175.248 176.600 0.197 0.000 0.877 141 E CA -0.883 55.687 56.400 0.283 0.000 0.755 141 E CB 1.552 31.322 29.700 0.116 0.000 1.192 141 E HN 0.793 nan 8.360 nan 0.000 0.422 142 C N 5.249 124.504 119.300 -0.075 0.000 2.651 142 C HA 0.183 4.643 4.460 -0.000 0.000 0.410 142 C C 1.589 176.360 174.990 -0.365 0.000 1.372 142 C CA -0.002 58.676 59.018 -0.566 0.000 1.707 142 C CB -1.048 26.115 27.740 -0.962 0.000 2.501 142 C HN 0.628 nan 8.230 nan 0.000 0.598 143 V N 3.457 123.176 119.914 -0.324 0.000 3.565 143 V HA 0.354 4.474 4.120 -0.000 0.000 0.260 143 V C 0.681 176.644 176.094 -0.218 0.000 1.231 143 V CA 0.784 62.973 62.300 -0.186 0.000 1.100 143 V CB -0.364 31.441 31.823 -0.030 0.000 0.807 143 V HN 0.852 nan 8.190 nan 0.000 0.454 144 S N -0.734 114.726 115.700 -0.400 0.000 2.535 144 S HA 0.680 5.150 4.470 -0.000 0.000 0.272 144 S C -1.280 172.967 174.600 -0.588 0.000 1.149 144 S CA -0.342 57.635 58.200 -0.371 0.000 0.888 144 S CB 2.098 65.184 63.200 -0.189 0.000 1.110 144 S HN 0.226 nan 8.310 nan 0.000 0.463 145 V N 5.274 124.847 119.914 -0.569 0.000 2.370 145 V HA 0.515 4.635 4.120 -0.000 0.000 0.283 145 V C -0.551 175.342 176.094 -0.334 0.000 1.023 145 V CA -0.535 61.379 62.300 -0.643 0.000 0.857 145 V CB 1.227 32.592 31.823 -0.763 0.000 0.985 145 V HN 0.768 nan 8.190 nan 0.000 0.443 146 L N 4.703 125.762 121.223 -0.275 0.000 2.283 146 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 146 L C 0.595 177.420 176.870 -0.074 0.000 1.033 146 L CA -0.009 54.702 54.840 -0.215 0.000 0.848 146 L CB 0.683 42.428 42.059 -0.524 0.000 1.226 146 L HN 0.605 nan 8.230 nan 0.000 0.429 147 N N -0.388 118.297 118.700 -0.026 0.000 2.204 147 N HA -0.049 4.691 4.740 -0.000 0.000 0.219 147 N C 1.603 177.138 175.510 0.042 0.000 1.151 147 N CA 0.116 53.182 53.050 0.027 0.000 0.867 147 N CB 0.617 39.110 38.487 0.010 0.000 1.043 147 N HN 0.613 nan 8.380 nan 0.000 0.516 148 S N -0.813 114.904 115.700 0.029 0.000 2.453 148 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 148 S C 0.751 175.351 174.600 -0.000 0.000 1.005 148 S CA 0.389 58.589 58.200 0.000 0.000 0.949 148 S CB -0.267 62.919 63.200 -0.023 0.000 0.774 148 S HN 0.251 nan 8.310 nan 0.000 0.510 149 H N 2.426 121.529 119.070 0.055 0.000 2.897 149 H HA 0.148 4.703 4.556 -0.000 0.000 0.347 149 H C 1.491 176.828 175.328 0.015 0.000 1.068 149 H CA 1.341 57.405 56.048 0.026 0.000 1.426 149 H CB 1.107 30.886 29.762 0.028 0.000 1.410 149 H HN 0.499 nan 8.280 nan 0.000 0.597 150 T N -0.033 114.618 114.554 0.161 0.000 3.069 150 T HA 0.170 4.520 4.350 -0.000 0.000 0.252 150 T C 0.469 175.206 174.700 0.062 0.000 1.053 150 T CA -0.208 61.942 62.100 0.083 0.000 0.964 150 T CB 0.780 69.683 68.868 0.059 0.000 1.005 150 T HN 0.393 nan 8.240 nan 0.000 0.532 151 Q N 0.716 120.550 119.800 0.057 0.000 2.626 151 Q HA 0.317 4.657 4.340 -0.000 0.000 0.300 151 Q C -1.416 174.551 176.000 -0.055 0.000 0.988 151 Q CA -0.825 54.991 55.803 0.022 0.000 0.761 151 Q CB 1.039 29.864 28.738 0.146 0.000 1.494 151 Q HN 0.195 nan 8.270 nan 0.000 0.439 152 D N 0.952 121.278 120.400 -0.123 0.000 3.139 152 D HA -0.051 4.589 4.640 -0.000 0.000 0.212 152 D C -0.820 175.360 176.300 -0.200 0.000 1.084 152 D CA 0.682 54.569 54.000 -0.189 0.000 0.777 152 D CB 0.376 41.002 40.800 -0.290 0.000 1.156 152 D HN 0.177 nan 8.370 nan 0.000 0.537 153 V N 6.329 126.121 119.914 -0.203 0.000 2.407 153 V HA 0.157 4.277 4.120 -0.000 0.000 0.278 153 V C 1.384 177.366 176.094 -0.186 0.000 1.037 153 V CA -0.536 61.622 62.300 -0.237 0.000 0.900 153 V CB 1.586 33.317 31.823 -0.154 0.000 0.983 153 V HN 0.475 nan 8.190 nan 0.000 0.459 154 K N 1.965 122.262 120.400 -0.172 0.000 2.242 154 K HA 0.179 4.499 4.320 -0.000 0.000 0.200 154 K C 0.348 176.990 176.600 0.070 0.000 1.050 154 K CA 0.725 56.970 56.287 -0.070 0.000 0.981 154 K CB 0.121 32.551 32.500 -0.116 0.000 0.795 154 K HN 0.787 nan 8.250 nan 0.000 0.477 155 H N -0.942 118.080 119.070 -0.080 0.000 3.085 155 H HA 0.372 4.928 4.556 -0.000 0.000 0.356 155 H C -1.655 173.662 175.328 -0.019 0.000 1.178 155 H CA -1.121 54.903 56.048 -0.040 0.000 1.214 155 H CB 1.406 31.180 29.762 0.021 0.000 1.881 155 H HN -0.171 nan 8.280 nan 0.000 0.538 156 V N 2.247 121.889 119.914 -0.454 0.000 2.823 156 V HA 0.890 5.010 4.120 -0.000 0.000 0.312 156 V C -0.989 174.859 176.094 -0.411 0.000 1.072 156 V CA -0.846 61.260 62.300 -0.324 0.000 0.937 156 V CB 1.394 33.101 31.823 -0.194 0.000 1.013 156 V HN 0.588 nan 8.190 nan 0.000 0.430 157 V N 3.211 123.039 119.914 -0.143 0.000 3.000 157 V HA 0.661 4.781 4.120 -0.000 0.000 0.300 157 V C -1.852 174.394 176.094 0.253 0.000 1.251 157 V CA -0.484 61.896 62.300 0.134 0.000 0.972 157 V CB 2.323 34.314 31.823 0.281 0.000 1.065 157 V HN 1.009 nan 8.190 nan 0.000 0.431 158 W N 3.622 125.110 121.300 0.313 0.000 2.448 158 W HA 0.535 5.195 4.660 -0.000 0.000 0.339 158 W C 0.629 177.195 176.519 0.077 0.000 1.124 158 W CA -0.175 57.328 57.345 0.264 0.000 1.262 158 W CB 0.350 29.941 29.460 0.218 0.000 1.251 158 W HN 0.667 nan 8.180 nan 0.000 0.597 159 H N 2.906 121.879 119.070 -0.162 0.000 3.016 159 H HA -0.057 4.499 4.556 -0.000 0.000 0.345 159 H C -1.433 173.773 175.328 -0.203 0.000 1.066 159 H CA -0.029 55.538 56.048 -0.802 0.000 1.390 159 H CB 1.013 30.502 29.762 -0.456 0.000 1.344 159 H HN 0.095 nan 8.280 nan 0.000 0.605 160 P HA -0.121 nan 4.420 nan 0.000 0.219 160 P C 0.911 178.249 177.300 0.064 0.000 1.146 160 P CA 2.103 65.130 63.100 -0.121 0.000 0.808 160 P CB 0.364 31.943 31.700 -0.201 0.000 0.779 161 S N -4.631 111.222 115.700 0.254 0.000 2.784 161 S HA 0.165 4.635 4.470 -0.000 0.000 0.266 161 S C 0.720 175.457 174.600 0.228 0.000 1.079 161 S CA -0.425 57.915 58.200 0.233 0.000 0.989 161 S CB -0.177 63.136 63.200 0.189 0.000 0.926 161 S HN 0.017 nan 8.310 nan 0.000 0.497 162 Q N 1.200 121.177 119.800 0.295 0.000 2.205 162 Q HA 0.406 4.746 4.340 -0.000 0.000 0.249 162 Q C -0.749 175.376 176.000 0.208 0.000 0.948 162 Q CA -0.604 55.237 55.803 0.062 0.000 0.895 162 Q CB 0.789 29.352 28.738 -0.293 0.000 1.249 162 Q HN 0.234 nan 8.270 nan 0.000 0.458 163 E N 1.830 122.170 120.200 0.233 0.000 2.261 163 E HA 0.108 4.457 4.350 -0.000 0.000 0.308 163 E C -0.968 176.032 176.600 0.668 0.000 1.400 163 E CA -0.099 56.579 56.400 0.463 0.000 1.542 163 E CB -0.360 29.561 29.700 0.368 0.000 1.369 163 E HN 0.209 nan 8.360 nan 0.000 0.493 164 L N 1.804 123.393 121.223 0.609 0.000 2.356 164 L HA 0.413 4.753 4.340 -0.000 0.000 0.277 164 L C -1.319 175.775 176.870 0.373 0.000 0.996 164 L CA -1.050 54.048 54.840 0.430 0.000 0.822 164 L CB 1.465 43.662 42.059 0.230 0.000 1.256 164 L HN 0.086 nan 8.230 nan 0.000 0.413 165 L N 5.177 126.456 121.223 0.093 0.000 2.329 165 L HA 0.957 5.296 4.340 -0.000 0.000 0.279 165 L C -0.642 176.222 176.870 -0.010 0.000 1.014 165 L CA -0.116 54.512 54.840 -0.352 0.000 0.814 165 L CB 1.620 43.130 42.059 -0.915 0.000 1.257 165 L HN 0.797 nan 8.230 nan 0.000 0.424 166 A N 2.979 125.795 122.820 -0.007 0.000 2.365 166 A HA 0.883 5.203 4.320 -0.000 0.000 0.318 166 A C -0.771 176.808 177.584 -0.008 0.000 1.091 166 A CA -0.046 51.967 52.037 -0.041 0.000 0.763 166 A CB 1.357 20.302 19.000 -0.093 0.000 1.248 166 A HN 0.895 nan 8.150 nan 0.000 0.442 167 S N 0.269 115.995 115.700 0.044 0.000 2.599 167 S HA 0.908 5.378 4.470 -0.000 0.000 0.287 167 S C -0.495 174.165 174.600 0.100 0.000 1.105 167 S CA -0.121 58.158 58.200 0.132 0.000 0.899 167 S CB 1.847 65.260 63.200 0.355 0.000 1.100 167 S HN 2.157 nan 8.310 nan 0.000 0.482 168 A N 0.761 123.591 122.820 0.017 0.000 2.435 168 A HA 0.915 5.234 4.320 -0.000 0.000 0.304 168 A C -0.351 177.063 177.584 -0.283 0.000 1.064 168 A CA -0.700 51.286 52.037 -0.085 0.000 0.727 168 A CB 1.764 20.751 19.000 -0.022 0.000 1.284 168 A HN 1.335 nan 8.150 nan 0.000 0.415 169 S N -0.097 115.372 115.700 -0.385 0.000 2.588 169 S HA 0.458 4.928 4.470 -0.000 0.000 0.275 169 S C 0.150 174.552 174.600 -0.329 0.000 1.130 169 S CA -0.362 57.546 58.200 -0.486 0.000 0.855 169 S CB 0.956 63.608 63.200 -0.915 0.000 1.116 169 S HN 0.987 nan 8.310 nan 0.000 0.472 170 Y N 2.163 122.217 120.300 -0.411 0.000 2.465 170 Y HA -0.087 4.462 4.550 -0.000 0.000 0.289 170 Y C 1.667 177.430 175.900 -0.227 0.000 1.150 170 Y CA 2.435 60.322 58.100 -0.353 0.000 1.293 170 Y CB -0.025 38.249 38.460 -0.309 0.000 0.977 170 Y HN 0.822 nan 8.280 nan 0.000 0.556 171 D N -1.672 118.657 120.400 -0.118 0.000 2.363 171 D HA -0.099 4.541 4.640 -0.000 0.000 0.226 171 D C 0.150 176.385 176.300 -0.109 0.000 1.020 171 D CA 1.089 55.041 54.000 -0.079 0.000 0.892 171 D CB -0.501 40.318 40.800 0.031 0.000 0.900 171 D HN 0.356 nan 8.370 nan 0.000 0.531 172 D N -1.036 119.259 120.400 -0.175 0.000 3.070 172 D HA -0.149 4.491 4.640 -0.000 0.000 0.210 172 D C -0.105 176.189 176.300 -0.009 0.000 1.103 172 D CA 1.509 55.441 54.000 -0.114 0.000 0.980 172 D CB -2.112 38.634 40.800 -0.091 0.000 1.100 172 D HN 0.603 nan 8.370 nan 0.000 0.423 173 T N -3.219 111.329 114.554 -0.009 0.000 2.932 173 T HA 0.717 5.067 4.350 -0.000 0.000 0.289 173 T C -0.025 174.681 174.700 0.011 0.000 1.039 173 T CA -0.796 61.313 62.100 0.015 0.000 1.024 173 T CB 2.806 71.686 68.868 0.019 0.000 1.090 173 T HN -0.108 nan 8.240 nan 0.000 0.496 174 V N 1.964 121.795 119.914 -0.138 0.000 2.483 174 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 174 V C -0.041 175.856 176.094 -0.327 0.000 1.035 174 V CA -0.810 61.355 62.300 -0.225 0.000 0.896 174 V CB 1.582 33.131 31.823 -0.457 0.000 0.986 174 V HN 0.900 nan 8.190 nan 0.000 0.447 175 K N 4.108 124.316 120.400 -0.320 0.000 2.328 175 K HA 0.708 5.028 4.320 -0.000 0.000 0.246 175 K C -1.641 174.508 176.600 -0.751 0.000 0.955 175 K CA -0.843 55.081 56.287 -0.605 0.000 0.817 175 K CB 2.129 34.144 32.500 -0.807 0.000 1.208 175 K HN 0.288 nan 8.250 nan 0.000 0.432 176 L N 2.631 123.357 121.223 -0.829 0.000 2.342 176 L HA 0.541 4.881 4.340 -0.000 0.000 0.271 176 L C -0.989 175.475 176.870 -0.677 0.000 1.008 176 L CA -0.683 53.774 54.840 -0.639 0.000 0.818 176 L CB 1.019 42.778 42.059 -0.499 0.000 1.296 176 L HN 0.647 nan 8.230 nan 0.000 0.427 177 Y N 1.465 121.754 120.300 -0.019 0.000 2.524 177 Y HA 0.731 5.281 4.550 -0.000 0.000 0.347 177 Y C 0.101 176.143 175.900 0.237 0.000 1.005 177 Y CA -1.061 57.097 58.100 0.097 0.000 1.025 177 Y CB 2.111 40.642 38.460 0.118 0.000 1.275 177 Y HN 0.552 nan 8.280 nan 0.000 0.460 178 R N -0.147 120.564 120.500 0.351 0.000 2.764 178 R HA 0.560 4.900 4.340 -0.000 0.000 0.270 178 R C -1.577 174.482 176.300 -0.401 0.000 1.014 178 R CA -1.156 54.994 56.100 0.084 0.000 0.904 178 R CB 2.055 32.379 30.300 0.040 0.000 1.236 178 R HN 0.698 nan 8.270 nan 0.000 0.466 179 E N 0.816 120.422 120.200 -0.990 0.000 2.229 179 E HA 0.150 4.500 4.350 -0.000 0.000 0.283 179 E C -1.145 175.170 176.600 -0.476 0.000 1.030 179 E CA -0.236 55.486 56.400 -1.129 0.000 0.836 179 E CB 1.170 30.095 29.700 -1.292 0.000 1.068 179 E HN 0.412 nan 8.360 nan 0.000 0.401 180 E N 2.935 122.932 120.200 -0.337 0.000 2.241 180 E HA 0.321 4.671 4.350 -0.000 0.000 0.263 180 E C -0.689 175.828 176.600 -0.140 0.000 0.882 180 E CA 0.129 56.422 56.400 -0.178 0.000 0.769 180 E CB 1.447 31.081 29.700 -0.109 0.000 1.185 180 E HN 0.741 nan 8.360 nan 0.000 0.415 181 E N 0.680 120.815 120.200 -0.109 0.000 2.210 181 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 181 E C 0.614 177.167 176.600 -0.078 0.000 1.339 181 E CA 1.877 58.231 56.400 -0.077 0.000 0.699 181 E CB -2.868 nan 29.700 nan 0.000 1.126 181 E HN 2.074 nan 8.360 nan 0.000 0.355 182 D N -1.929 118.411 120.400 -0.100 0.000 3.077 182 D HA -0.087 4.552 4.640 -0.000 0.000 0.212 182 D C 0.097 176.360 176.300 -0.061 0.000 1.125 182 D CA 1.833 55.789 54.000 -0.073 0.000 0.970 182 D CB -1.949 38.830 40.800 -0.035 0.000 1.110 182 D HN 1.532 nan 8.370 nan 0.000 0.419 183 D N -2.602 117.731 120.400 -0.113 0.000 2.602 183 D HA 0.592 5.232 4.640 -0.000 0.000 0.236 183 D C -1.409 174.804 176.300 -0.146 0.000 1.209 183 D CA -0.660 53.315 54.000 -0.043 0.000 0.831 183 D CB 1.048 41.846 40.800 -0.004 0.000 1.478 183 D HN 0.324 nan 8.370 nan 0.000 0.438 184 W N 2.235 123.523 121.300 -0.020 0.000 2.322 184 W HA 0.463 5.123 4.660 -0.000 0.000 0.307 184 W C 0.159 176.686 176.519 0.013 0.000 1.220 184 W CA -0.477 56.870 57.345 0.003 0.000 1.210 184 W CB 1.024 30.465 29.460 -0.031 0.000 1.223 184 W HN 0.122 nan 8.180 nan 0.000 0.511 185 V N 1.246 121.280 119.914 0.199 0.000 2.960 185 V HA 0.541 4.661 4.120 -0.000 0.000 0.315 185 V C -0.469 175.777 176.094 0.254 0.000 1.087 185 V CA -1.703 60.693 62.300 0.160 0.000 0.982 185 V CB 1.247 33.104 31.823 0.056 0.000 1.039 185 V HN 0.620 nan 8.190 nan 0.000 0.437 186 C N 4.709 124.127 119.300 0.196 0.000 2.442 186 C HA 0.483 4.943 4.460 -0.000 0.000 0.362 186 C C 1.710 176.670 174.990 -0.049 0.000 1.242 186 C CA 0.158 59.205 59.018 0.048 0.000 1.741 186 C CB -1.154 26.567 27.740 -0.032 0.000 2.378 186 C HN 1.243 nan 8.230 nan 0.000 0.549 187 C N 4.168 123.417 119.300 -0.085 0.000 2.799 187 C HA 0.670 5.130 4.460 -0.000 0.000 0.267 187 C C 0.847 175.811 174.990 -0.043 0.000 1.257 187 C CA 0.231 59.232 59.018 -0.027 0.000 1.702 187 C CB -1.942 25.819 27.740 0.035 0.000 1.934 187 C HN 1.208 nan 8.230 nan 0.000 0.594 188 A N 0.078 122.801 122.820 -0.163 0.000 2.577 188 A HA 0.643 4.963 4.320 -0.000 0.000 0.297 188 A C -0.763 176.646 177.584 -0.292 0.000 1.060 188 A CA 0.073 52.014 52.037 -0.161 0.000 0.697 188 A CB 0.512 19.436 19.000 -0.126 0.000 1.281 188 A HN 0.239 nan 8.150 nan 0.000 0.402 189 T N 2.882 117.302 114.554 -0.222 0.000 2.809 189 T HA 0.561 4.911 4.350 -0.000 0.000 0.284 189 T C -0.608 173.947 174.700 -0.241 0.000 0.992 189 T CA -0.231 61.715 62.100 -0.258 0.000 0.957 189 T CB 0.522 69.279 68.868 -0.184 0.000 0.942 189 T HN 0.479 nan 8.240 nan 0.000 0.439 190 L N 3.683 124.672 121.223 -0.391 0.000 2.262 190 L HA 0.521 4.861 4.340 -0.000 0.000 0.288 190 L C 0.308 176.979 176.870 -0.333 0.000 1.035 190 L CA -0.686 53.817 54.840 -0.562 0.000 0.820 190 L CB 0.942 42.157 42.059 -1.406 0.000 1.204 190 L HN 0.547 nan 8.230 nan 0.000 0.424 191 E N 1.848 122.035 120.200 -0.021 0.000 2.179 191 E HA 0.645 4.995 4.350 -0.000 0.000 0.275 191 E C 0.472 177.241 176.600 0.282 0.000 0.945 191 E CA -0.207 56.256 56.400 0.104 0.000 0.792 191 E CB 2.357 32.092 29.700 0.058 0.000 1.125 191 E HN 0.807 nan 8.360 nan 0.000 0.397 192 G N 2.118 111.045 108.800 0.212 0.000 3.758 192 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.206 192 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.206 192 G C -0.074 174.828 174.900 0.003 0.000 0.946 192 G CA -0.567 44.598 45.100 0.107 0.000 0.885 192 G HN 0.501 nan 8.290 nan 0.000 0.392 193 H N 1.298 120.451 119.070 0.140 0.000 2.871 193 H HA 0.270 4.826 4.556 -0.000 0.000 0.355 193 H C 0.654 175.976 175.328 -0.009 0.000 1.092 193 H CA 0.801 56.876 56.048 0.046 0.000 1.420 193 H CB 1.243 31.028 29.762 0.038 0.000 1.400 193 H HN 0.432 nan 8.280 nan 0.000 0.604 194 E N 0.667 120.932 120.200 0.109 0.000 2.481 194 E HA 0.110 4.460 4.350 -0.000 0.000 0.198 194 E C 0.229 176.808 176.600 -0.035 0.000 1.027 194 E CA -0.049 56.363 56.400 0.021 0.000 0.900 194 E CB 0.791 30.498 29.700 0.012 0.000 0.993 194 E HN 0.303 nan 8.360 nan 0.000 0.482 195 S N -0.789 114.878 115.700 -0.056 0.000 2.790 195 S HA 0.206 4.676 4.470 -0.000 0.000 0.292 195 S C -0.867 173.574 174.600 -0.266 0.000 1.197 195 S CA -0.720 57.377 58.200 -0.172 0.000 0.851 195 S CB 1.167 64.291 63.200 -0.127 0.000 1.217 195 S HN -0.033 nan 8.310 nan 0.000 0.526 196 T N 2.011 116.320 114.554 -0.408 0.000 2.891 196 T HA 0.160 4.510 4.350 -0.000 0.000 0.296 196 T C -0.209 174.166 174.700 -0.542 0.000 1.025 196 T CA 0.236 61.991 62.100 -0.575 0.000 1.149 196 T CB -0.197 68.216 68.868 -0.757 0.000 1.007 196 T HN 0.443 nan 8.240 nan 0.000 0.528 197 V N 4.875 124.500 119.914 -0.481 0.000 2.368 197 V HA 0.139 4.258 4.120 -0.000 0.000 0.266 197 V C 0.411 176.303 176.094 -0.336 0.000 1.045 197 V CA -0.496 61.572 62.300 -0.387 0.000 0.899 197 V CB 0.644 32.319 31.823 -0.246 0.000 1.006 197 V HN 1.017 nan 8.190 nan 0.000 0.470 198 W N 2.616 123.831 121.300 -0.142 0.000 2.576 198 W HA 0.233 4.893 4.660 -0.000 0.000 0.275 198 W C 1.300 177.765 176.519 -0.090 0.000 1.241 198 W CA 0.475 57.777 57.345 -0.071 0.000 1.328 198 W CB 0.531 29.973 29.460 -0.030 0.000 1.092 198 W HN 0.586 nan 8.180 nan 0.000 0.586 199 S N -1.011 114.755 115.700 0.111 0.000 2.643 199 S HA 0.733 5.202 4.470 -0.000 0.000 0.270 199 S C -1.616 173.040 174.600 0.092 0.000 1.166 199 S CA -0.677 57.510 58.200 -0.022 0.000 0.815 199 S CB 0.409 63.546 63.200 -0.105 0.000 1.139 199 S HN -0.131 nan 8.310 nan 0.000 0.472 200 L N 1.024 122.372 121.223 0.209 0.000 2.466 200 L HA 0.908 5.248 4.340 -0.000 0.000 0.258 200 L C -0.994 176.039 176.870 0.272 0.000 0.973 200 L CA -0.863 54.102 54.840 0.207 0.000 0.826 200 L CB 2.151 44.307 42.059 0.161 0.000 1.372 200 L HN 0.789 nan 8.230 nan 0.000 0.409 201 A N 1.479 124.440 122.820 0.234 0.000 2.465 201 A HA 0.769 5.089 4.320 -0.000 0.000 0.292 201 A C -1.351 176.456 177.584 0.371 0.000 1.041 201 A CA -0.370 51.888 52.037 0.369 0.000 0.718 201 A CB 0.853 20.127 19.000 0.457 0.000 1.266 201 A HN 0.427 nan 8.150 nan 0.000 0.403 202 F N 2.302 122.459 119.950 0.344 0.000 2.418 202 F HA 0.305 4.831 4.527 -0.000 0.000 0.341 202 F C 1.309 177.119 175.800 0.015 0.000 1.120 202 F CA 0.383 58.509 58.000 0.211 0.000 1.232 202 F CB 0.896 39.948 39.000 0.086 0.000 1.175 202 F HN 0.737 nan 8.300 nan 0.000 0.569 203 D N 2.791 123.053 120.400 -0.230 0.000 2.411 203 D HA 0.135 4.775 4.640 -0.000 0.000 0.251 203 D C -2.192 173.827 176.300 -0.468 0.000 1.201 203 D CA -1.805 51.558 54.000 -1.063 0.000 0.996 203 D CB 0.290 40.038 40.800 -1.754 0.000 1.101 203 D HN 0.142 nan 8.370 nan 0.000 0.504 204 P HA -0.143 nan 4.420 nan 0.000 0.216 204 P C 1.537 178.741 177.300 -0.159 0.000 1.150 204 P CA 2.226 65.195 63.100 -0.218 0.000 0.837 204 P CB -0.078 31.516 31.700 -0.176 0.000 0.786 205 S N -1.491 114.104 115.700 -0.175 0.000 2.447 205 S HA 0.048 4.518 4.470 -0.000 0.000 0.233 205 S C 1.935 176.511 174.600 -0.040 0.000 1.006 205 S CA 1.146 59.293 58.200 -0.089 0.000 0.957 205 S CB -1.550 61.603 63.200 -0.079 0.000 0.773 205 S HN 0.302 nan 8.310 nan 0.000 0.507 206 G N 0.953 109.711 108.800 -0.070 0.000 2.245 206 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.264 206 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.264 206 G C 0.808 175.895 174.900 0.312 0.000 0.985 206 G CA 0.593 45.662 45.100 -0.052 0.000 0.625 206 G HN 0.603 nan 8.290 nan 0.000 0.536 207 Q N -0.375 119.521 119.800 0.161 0.000 2.451 207 Q HA 0.165 4.505 4.340 -0.000 0.000 0.206 207 Q C 1.292 177.348 176.000 0.093 0.000 0.947 207 Q CA 0.560 56.404 55.803 0.068 0.000 0.937 207 Q CB 0.303 28.998 28.738 -0.071 0.000 1.025 207 Q HN 0.593 nan 8.270 nan 0.000 0.511 208 R N 0.035 120.691 120.500 0.262 0.000 2.837 208 R HA 0.618 4.958 4.340 -0.000 0.000 0.271 208 R C -1.633 174.974 176.300 0.512 0.000 0.993 208 R CA -0.926 55.414 56.100 0.401 0.000 0.931 208 R CB 1.738 32.201 30.300 0.270 0.000 1.206 208 R HN -0.099 nan 8.270 nan 0.000 0.474 209 L N 0.843 122.427 121.223 0.601 0.000 2.436 209 L HA 0.721 5.061 4.340 -0.000 0.000 0.268 209 L C -1.409 175.778 176.870 0.530 0.000 0.974 209 L CA -0.290 54.737 54.840 0.311 0.000 0.826 209 L CB 2.103 44.087 42.059 -0.125 0.000 1.291 209 L HN 0.832 nan 8.230 nan 0.000 0.406 210 A N 2.908 126.009 122.820 0.468 0.000 2.317 210 A HA 0.865 5.185 4.320 -0.000 0.000 0.327 210 A C -0.553 177.160 177.584 0.216 0.000 1.178 210 A CA -0.043 52.145 52.037 0.252 0.000 0.817 210 A CB 0.936 19.902 19.000 -0.057 0.000 1.189 210 A HN 0.873 nan 8.150 nan 0.000 0.489 211 S N 0.194 116.046 115.700 0.253 0.000 2.542 211 S HA 0.737 5.207 4.470 -0.000 0.000 0.293 211 S C -0.237 174.434 174.600 0.119 0.000 1.089 211 S CA -0.378 57.972 58.200 0.249 0.000 0.961 211 S CB 0.748 64.240 63.200 0.487 0.000 1.062 211 S HN 1.761 nan 8.310 nan 0.000 0.483 212 C N 0.061 119.342 119.300 -0.032 0.000 2.779 212 C HA 0.987 5.446 4.460 -0.000 0.000 0.314 212 C C -0.126 174.718 174.990 -0.243 0.000 1.231 212 C CA -0.563 58.368 59.018 -0.143 0.000 1.652 212 C CB 0.949 28.609 27.740 -0.134 0.000 2.198 212 C HN 1.051 nan 8.230 nan 0.000 0.483 213 S N -0.581 114.968 115.700 -0.252 0.000 2.579 213 S HA 0.375 4.845 4.470 -0.000 0.000 0.272 213 S C 0.108 174.668 174.600 -0.066 0.000 1.141 213 S CA 0.109 58.152 58.200 -0.262 0.000 0.843 213 S CB 1.796 64.631 63.200 -0.608 0.000 1.122 213 S HN 0.984 nan 8.310 nan 0.000 0.468 214 D N 1.034 121.444 120.400 0.016 0.000 2.309 214 D HA -0.127 4.512 4.640 -0.000 0.000 0.212 214 D C 1.094 177.381 176.300 -0.022 0.000 0.968 214 D CA 1.756 55.781 54.000 0.041 0.000 0.882 214 D CB 0.031 40.894 40.800 0.104 0.000 0.918 214 D HN 0.621 nan 8.370 nan 0.000 0.503 215 D N -0.253 120.125 120.400 -0.036 0.000 2.363 215 D HA -0.120 4.520 4.640 -0.000 0.000 0.226 215 D C 0.369 176.671 176.300 0.004 0.000 1.020 215 D CA 0.104 54.105 54.000 0.001 0.000 0.892 215 D CB -0.359 40.469 40.800 0.048 0.000 0.900 215 D HN 0.257 nan 8.370 nan 0.000 0.531 216 R N -1.363 119.117 120.500 -0.033 0.000 3.878 216 R HA -0.140 4.199 4.340 -0.000 0.000 0.330 216 R C -0.237 176.045 176.300 -0.030 0.000 1.186 216 R CA 1.183 57.261 56.100 -0.037 0.000 0.885 216 R CB -3.181 27.133 30.300 0.024 0.000 1.377 216 R HN 0.571 nan 8.270 nan 0.000 0.523 217 T N -3.409 111.123 114.554 -0.037 0.000 2.924 217 T HA 0.704 5.054 4.350 -0.000 0.000 0.291 217 T C 0.076 174.732 174.700 -0.073 0.000 1.045 217 T CA -0.841 61.240 62.100 -0.031 0.000 1.015 217 T CB 2.713 71.590 68.868 0.016 0.000 1.103 217 T HN -0.032 nan 8.240 nan 0.000 0.496 218 V N 2.124 121.933 119.914 -0.174 0.000 2.435 218 V HA 0.559 4.679 4.120 -0.000 0.000 0.290 218 V C 0.196 176.153 176.094 -0.230 0.000 1.030 218 V CA -0.900 61.274 62.300 -0.210 0.000 0.881 218 V CB 1.422 32.981 31.823 -0.439 0.000 0.983 218 V HN 0.830 nan 8.190 nan 0.000 0.445 219 R N 4.493 124.902 120.500 -0.152 0.000 2.514 219 R HA 0.628 4.968 4.340 -0.000 0.000 0.301 219 R C -1.217 174.818 176.300 -0.443 0.000 0.962 219 R CA -0.811 55.023 56.100 -0.443 0.000 0.882 219 R CB 1.838 31.681 30.300 -0.760 0.000 1.143 219 R HN 0.469 nan 8.270 nan 0.000 0.452 220 I N 2.841 123.121 120.570 -0.484 0.000 2.339 220 I HA 0.265 4.434 4.170 -0.000 0.000 0.290 220 I C -0.681 175.327 176.117 -0.181 0.000 0.994 220 I CA -0.916 60.279 61.300 -0.177 0.000 1.191 220 I CB 0.806 38.800 38.000 -0.010 0.000 1.343 220 I HN 0.498 nan 8.210 nan 0.000 0.458 221 W N 5.990 127.440 121.300 0.249 0.000 2.520 221 W HA 0.654 5.314 4.660 -0.000 0.000 0.323 221 W C 0.406 177.181 176.519 0.427 0.000 1.062 221 W CA -0.664 56.883 57.345 0.337 0.000 1.215 221 W CB 1.302 30.977 29.460 0.358 0.000 1.340 221 W HN 0.361 nan 8.180 nan 0.000 0.516 222 R N 2.244 123.044 120.500 0.499 0.000 2.599 222 R HA 0.296 4.636 4.340 -0.000 0.000 0.295 222 R C -0.564 175.488 176.300 -0.414 0.000 0.963 222 R CA -0.764 55.364 56.100 0.046 0.000 0.883 222 R CB 1.724 31.952 30.300 -0.121 0.000 1.171 222 R HN 0.663 nan 8.270 nan 0.000 0.450 223 Q N 3.304 122.450 119.800 -1.089 0.000 2.286 223 Q HA 0.141 4.481 4.340 -0.000 0.000 0.257 223 Q C -1.622 173.838 176.000 -0.900 0.000 0.941 223 Q CA -0.169 54.741 55.803 -1.488 0.000 0.912 223 Q CB 0.746 28.483 28.738 -1.667 0.000 1.192 223 Q HN 0.583 nan 8.270 nan 0.000 0.410 224 Y N 3.663 123.721 120.300 -0.403 0.000 2.326 224 Y HA 0.339 4.889 4.550 -0.000 0.000 0.331 224 Y C -0.276 175.535 175.900 -0.148 0.000 0.962 224 Y CA -0.697 57.287 58.100 -0.193 0.000 1.167 224 Y CB 1.218 39.615 38.460 -0.106 0.000 1.148 224 Y HN 0.494 nan 8.280 nan 0.000 0.463 225 L N 5.166 126.391 121.223 0.003 0.000 2.439 225 L HA 0.436 4.776 4.340 -0.000 0.000 0.261 225 L C -2.221 174.671 176.870 0.036 0.000 1.153 225 L CA -2.223 52.619 54.840 0.003 0.000 0.808 225 L CB 0.367 42.416 42.059 -0.018 0.000 1.126 225 L HN 0.336 nan 8.230 nan 0.000 0.460 226 P HA 0.012 nan 4.420 nan 0.000 0.262 226 P C 0.628 177.941 177.300 0.021 0.000 1.182 226 P CA 0.839 63.953 63.100 0.024 0.000 0.761 226 P CB 0.520 32.230 31.700 0.016 0.000 0.795 227 G N 2.118 110.931 108.800 0.021 0.000 2.141 227 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 227 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 227 G C 0.088 175.005 174.900 0.028 0.000 0.982 227 G CA 0.010 45.121 45.100 0.018 0.000 0.662 227 G HN 0.818 nan 8.290 nan 0.000 0.527 228 N N 0.247 118.975 118.700 0.048 0.000 2.454 228 N HA 0.339 5.079 4.740 -0.000 0.000 0.254 228 N C 1.255 176.799 175.510 0.057 0.000 1.228 228 N CA 0.499 53.595 53.050 0.078 0.000 0.900 228 N CB 0.484 39.078 38.487 0.178 0.000 1.089 228 N HN 0.635 nan 8.380 nan 0.000 0.449 229 E N 0.555 120.790 120.200 0.058 0.000 2.409 229 E HA -0.282 4.068 4.350 -0.000 0.000 0.198 229 E C 0.767 177.386 176.600 0.033 0.000 1.024 229 E CA 0.929 57.352 56.400 0.038 0.000 0.861 229 E CB -0.150 29.571 29.700 0.035 0.000 0.788 229 E HN 0.704 nan 8.360 nan 0.000 0.521 230 Q N 0.214 120.044 119.800 0.049 0.000 2.432 230 Q HA 0.163 4.502 4.340 -0.000 0.000 0.205 230 Q C 1.251 177.211 176.000 -0.066 0.000 0.945 230 Q CA 0.850 56.655 55.803 0.003 0.000 0.924 230 Q CB 0.526 29.283 28.738 0.033 0.000 1.016 230 Q HN 0.495 nan 8.270 nan 0.000 0.503 231 G N -0.022 108.746 108.800 -0.053 0.000 2.160 231 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 231 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 231 G C -0.161 174.672 174.900 -0.112 0.000 1.022 231 G CA 0.084 45.146 45.100 -0.063 0.000 0.741 231 G HN 0.209 nan 8.290 nan 0.000 0.508 232 V N 1.080 120.878 119.914 -0.192 0.000 2.479 232 V HA 0.521 4.641 4.120 -0.000 0.000 0.281 232 V C 1.240 177.273 176.094 -0.102 0.000 1.031 232 V CA 0.010 62.164 62.300 -0.243 0.000 1.038 232 V CB 0.834 32.324 31.823 -0.557 0.000 0.981 232 V HN 1.147 nan 8.190 nan 0.000 0.478 233 A N 5.436 128.215 122.820 -0.068 0.000 2.488 233 A HA 0.363 4.683 4.320 -0.000 0.000 0.249 233 A C 0.156 177.739 177.584 -0.002 0.000 1.083 233 A CA -0.057 51.964 52.037 -0.026 0.000 0.768 233 A CB -0.091 18.898 19.000 -0.019 0.000 1.017 233 A HN 0.883 nan 8.150 nan 0.000 0.496 234 C N 1.692 120.997 119.300 0.010 0.000 2.614 234 C HA 0.798 5.258 4.460 -0.000 0.000 0.320 234 C C 0.972 175.974 174.990 0.020 0.000 1.200 234 C CA -0.248 58.786 59.018 0.025 0.000 1.700 234 C CB 1.579 29.337 27.740 0.031 0.000 2.275 234 C HN 1.058 nan 8.230 nan 0.000 0.492 240 S N 0.237 115.995 115.700 0.096 0.000 2.549 240 S HA 0.677 5.147 4.470 -0.000 0.000 0.297 240 S C -1.338 173.364 174.600 0.171 0.000 1.115 240 S CA -0.510 57.798 58.200 0.180 0.000 1.059 240 S CB 0.772 64.053 63.200 0.136 0.000 1.046 240 S HN 0.334 nan 8.310 nan 0.000 0.506 241 W N 2.237 123.654 121.300 0.195 0.000 2.475 241 W HA 0.536 5.196 4.660 -0.000 0.000 0.317 241 W C 0.146 176.871 176.519 0.344 0.000 1.046 241 W CA -0.629 56.877 57.345 0.269 0.000 1.215 241 W CB 0.968 30.521 29.460 0.156 0.000 1.335 241 W HN 0.214 nan 8.180 nan 0.000 0.471 242 K N 2.388 123.163 120.400 0.624 0.000 2.375 242 K HA 0.396 4.716 4.320 -0.000 0.000 0.249 242 K C -0.735 176.149 176.600 0.473 0.000 0.942 242 K CA -0.890 55.694 56.287 0.495 0.000 0.806 242 K CB 2.432 35.101 32.500 0.282 0.000 1.227 242 K HN 0.523 nan 8.250 nan 0.000 0.430 243 C N 4.383 123.822 119.300 0.231 0.000 2.627 243 C HA 0.284 4.743 4.460 -0.000 0.000 0.404 243 C C 1.821 176.759 174.990 -0.087 0.000 1.340 243 C CA -0.400 58.469 59.018 -0.249 0.000 1.758 243 C CB -1.778 25.525 27.740 -0.728 0.000 2.501 243 C HN 0.853 nan 8.230 nan 0.000 0.588 244 I N 3.145 123.683 120.570 -0.053 0.000 4.139 244 I HA 0.403 4.573 4.170 -0.000 0.000 0.335 244 I C 0.328 176.440 176.117 -0.008 0.000 1.327 244 I CA -0.007 61.311 61.300 0.031 0.000 1.112 244 I CB 0.022 38.104 38.000 0.136 0.000 1.058 244 I HN 0.589 nan 8.210 nan 0.000 0.396 245 C N 0.774 120.012 119.300 -0.103 0.000 3.113 245 C HA 0.613 5.072 4.460 -0.000 0.000 0.376 245 C C -0.657 174.189 174.990 -0.241 0.000 1.077 245 C CA 0.063 59.022 59.018 -0.098 0.000 1.253 245 C CB 1.362 29.120 27.740 0.030 0.000 1.637 245 C HN 0.388 nan 8.230 nan 0.000 0.535 246 T N 6.319 120.748 114.554 -0.207 0.000 2.815 246 T HA 0.452 4.802 4.350 -0.000 0.000 0.289 246 T C -0.488 174.096 174.700 -0.193 0.000 1.000 246 T CA -0.278 61.676 62.100 -0.243 0.000 0.958 246 T CB 0.938 69.681 68.868 -0.208 0.000 0.944 246 T HN 0.591 nan 8.240 nan 0.000 0.442 247 L N 4.293 125.347 121.223 -0.281 0.000 2.312 247 L HA 0.406 4.746 4.340 -0.000 0.000 0.287 247 L C 0.641 177.474 176.870 -0.062 0.000 1.091 247 L CA -0.422 54.253 54.840 -0.274 0.000 0.846 247 L CB -0.012 41.666 42.059 -0.635 0.000 1.219 247 L HN 0.689 nan 8.230 nan 0.000 0.439 248 S N 0.335 116.089 115.700 0.090 0.000 2.568 248 S HA 0.780 5.250 4.470 -0.000 0.000 0.302 248 S C 0.772 175.525 174.600 0.255 0.000 1.082 248 S CA -0.070 58.212 58.200 0.136 0.000 1.009 248 S CB 2.064 65.296 63.200 0.053 0.000 1.069 248 S HN 0.854 nan 8.310 nan 0.000 0.500 249 G N 0.058 108.946 108.800 0.147 0.000 2.148 249 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 249 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 249 G C 0.041 174.847 174.900 -0.158 0.000 0.981 249 G CA 0.407 45.503 45.100 -0.007 0.000 0.670 249 G HN 0.703 nan 8.290 nan 0.000 0.528 250 F N -0.133 119.850 119.950 0.055 0.000 2.682 250 F HA 0.376 4.903 4.527 -0.000 0.000 0.308 250 F C 1.126 176.760 175.800 -0.276 0.000 1.093 250 F CA -0.127 57.847 58.000 -0.043 0.000 1.244 250 F CB 0.610 39.644 39.000 0.058 0.000 1.052 250 F HN 0.221 nan 8.300 nan 0.000 0.573 251 H N -1.576 117.555 119.070 0.102 0.000 2.609 251 H HA 0.254 4.810 4.556 -0.000 0.000 0.344 251 H C 0.876 176.205 175.328 0.001 0.000 1.040 251 H CA -0.493 55.571 56.048 0.027 0.000 1.216 251 H CB 1.645 31.413 29.762 0.011 0.000 1.529 251 H HN -0.097 nan 8.280 nan 0.000 0.519 252 S N 2.825 118.575 115.700 0.083 0.000 2.528 252 S HA 0.202 4.672 4.470 -0.000 0.000 0.219 252 S C 0.818 175.446 174.600 0.047 0.000 0.985 252 S CA 0.019 58.251 58.200 0.054 0.000 0.914 252 S CB 0.424 63.652 63.200 0.047 0.000 0.776 252 S HN 0.362 nan 8.310 nan 0.000 0.526 253 R N 0.230 120.758 120.500 0.048 0.000 2.846 253 R HA 0.436 4.776 4.340 -0.000 0.000 0.263 253 R C -0.826 175.437 176.300 -0.062 0.000 1.080 253 R CA -0.615 55.487 56.100 0.003 0.000 0.961 253 R CB -0.217 30.090 30.300 0.012 0.000 1.231 253 R HN 0.140 nan 8.270 nan 0.000 0.465 254 T N 2.090 116.548 114.554 -0.159 0.000 2.923 254 T HA 0.073 4.423 4.350 -0.000 0.000 0.304 254 T C 0.709 175.124 174.700 -0.476 0.000 1.044 254 T CA 0.499 62.391 62.100 -0.346 0.000 1.141 254 T CB -0.118 68.392 68.868 -0.597 0.000 1.023 254 T HN 0.241 nan 8.240 nan 0.000 0.533 255 I N 3.427 123.763 120.570 -0.390 0.000 2.297 255 I HA 0.198 4.367 4.170 -0.000 0.000 0.291 255 I C 0.244 176.157 176.117 -0.341 0.000 1.033 255 I CA -0.548 60.549 61.300 -0.338 0.000 1.253 255 I CB 0.754 38.536 38.000 -0.364 0.000 1.396 255 I HN 0.682 nan 8.210 nan 0.000 0.476 256 Y N 2.662 122.847 120.300 -0.192 0.000 2.448 256 Y HA 0.107 4.657 4.550 -0.000 0.000 0.289 256 Y C 0.723 176.559 175.900 -0.107 0.000 1.114 256 Y CA 0.293 58.215 58.100 -0.295 0.000 1.235 256 Y CB 0.210 38.465 38.460 -0.341 0.000 1.045 256 Y HN 0.537 nan 8.280 nan 0.000 0.554 257 D N -1.231 119.204 120.400 0.059 0.000 2.654 257 D HA 0.401 5.041 4.640 -0.000 0.000 0.231 257 D C -1.743 174.560 176.300 0.005 0.000 1.239 257 D CA -0.496 53.531 54.000 0.045 0.000 0.790 257 D CB 1.799 42.633 40.800 0.056 0.000 1.480 257 D HN -0.081 nan 8.370 nan 0.000 0.442 258 I N 1.151 121.738 120.570 0.027 0.000 2.686 258 I HA 0.809 4.978 4.170 -0.000 0.000 0.295 258 I C -1.745 174.444 176.117 0.121 0.000 1.114 258 I CA -0.608 60.712 61.300 0.034 0.000 1.038 258 I CB 1.753 39.753 38.000 -0.001 0.000 1.238 258 I HN 0.515 nan 8.210 nan 0.000 0.420 259 A N 6.501 129.416 122.820 0.159 0.000 2.375 259 A HA 0.539 4.859 4.320 -0.000 0.000 0.295 259 A C -2.052 175.878 177.584 0.577 0.000 1.066 259 A CA -0.344 51.891 52.037 0.330 0.000 0.722 259 A CB 1.024 20.119 19.000 0.159 0.000 1.206 259 A HN 0.691 nan 8.150 nan 0.000 0.435 260 W N 3.690 125.235 121.300 0.407 0.000 2.296 260 W HA 0.412 5.072 4.660 -0.000 0.000 0.316 260 W C -0.043 176.628 176.519 0.254 0.000 1.022 260 W CA -1.653 55.886 57.345 0.323 0.000 1.324 260 W CB 1.134 30.740 29.460 0.243 0.000 1.227 260 W HN 0.813 nan 8.180 nan 0.000 0.409 261 C N 7.128 126.630 119.300 0.336 0.000 2.648 261 C HA -0.022 4.438 4.460 -0.000 0.000 0.406 261 C C 1.748 176.741 174.990 0.005 0.000 1.406 261 C CA 0.331 59.272 59.018 -0.128 0.000 1.610 261 C CB 0.091 27.272 27.740 -0.932 0.000 2.451 261 C HN 0.672 nan 8.230 nan 0.000 0.608 262 Q N 3.429 123.265 119.800 0.060 0.000 2.291 262 Q HA -0.072 4.267 4.340 -0.000 0.000 0.205 262 Q C 1.861 177.844 176.000 -0.028 0.000 0.970 262 Q CA 1.483 57.296 55.803 0.017 0.000 0.876 262 Q CB 0.060 28.836 28.738 0.065 0.000 0.935 262 Q HN 0.861 nan 8.270 nan 0.000 0.455 263 L N -0.443 120.752 121.223 -0.047 0.000 2.102 263 L HA -0.057 4.283 4.340 -0.000 0.000 0.202 263 L C 2.241 179.071 176.870 -0.067 0.000 1.076 263 L CA 1.714 56.522 54.840 -0.053 0.000 0.761 263 L CB -0.271 41.756 42.059 -0.055 0.000 0.921 263 L HN 0.231 nan 8.230 nan 0.000 0.444 264 T N -5.142 109.347 114.554 -0.109 0.000 2.975 264 T HA 0.270 4.620 4.350 -0.000 0.000 0.257 264 T C 1.425 176.108 174.700 -0.028 0.000 1.003 264 T CA 0.513 62.562 62.100 -0.086 0.000 0.932 264 T CB 0.991 69.780 68.868 -0.131 0.000 1.087 264 T HN 0.395 nan 8.240 nan 0.000 0.512 265 G N 1.807 110.609 108.800 0.004 0.000 2.184 265 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.264 265 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.264 265 G C 0.420 175.555 174.900 0.392 0.000 0.975 265 G CA 0.043 45.282 45.100 0.231 0.000 0.642 265 G HN 1.315 nan 8.290 nan 0.000 0.536 266 A N -0.343 122.502 122.820 0.042 0.000 2.511 266 A HA 0.576 4.895 4.320 -0.000 0.000 0.242 266 A C 0.152 177.834 177.584 0.163 0.000 1.069 266 A CA 0.640 52.664 52.037 -0.021 0.000 0.763 266 A CB 0.647 19.400 19.000 -0.412 0.000 1.001 266 A HN 1.441 nan 8.150 nan 0.000 0.498 267 L N 2.897 124.237 121.223 0.195 0.000 2.294 267 L HA 0.671 5.011 4.340 -0.000 0.000 0.283 267 L C 0.243 177.268 176.870 0.258 0.000 1.015 267 L CA 0.040 54.950 54.840 0.117 0.000 0.831 267 L CB 0.938 42.814 42.059 -0.305 0.000 1.217 267 L HN 0.813 nan 8.230 nan 0.000 0.420 268 A N 3.005 126.017 122.820 0.320 0.000 2.312 268 A HA 0.852 5.172 4.320 -0.000 0.000 0.328 268 A C -0.154 177.446 177.584 0.026 0.000 1.158 268 A CA -0.017 52.064 52.037 0.074 0.000 0.821 268 A CB 0.854 19.697 19.000 -0.261 0.000 1.170 268 A HN 0.743 nan 8.150 nan 0.000 0.490 269 T N -1.290 113.280 114.554 0.026 0.000 2.907 269 T HA 0.779 5.129 4.350 -0.000 0.000 0.292 269 T C -0.454 174.239 174.700 -0.012 0.000 1.043 269 T CA -0.133 61.990 62.100 0.040 0.000 1.003 269 T CB 1.766 70.748 68.868 0.190 0.000 1.084 269 T HN 1.648 nan 8.240 nan 0.000 0.483 270 A N 1.025 123.838 122.820 -0.012 0.000 2.318 270 A HA 0.735 5.054 4.320 -0.000 0.000 0.317 270 A C -0.186 177.423 177.584 0.042 0.000 1.159 270 A CA -0.820 51.216 52.037 -0.002 0.000 0.799 270 A CB 0.608 19.602 19.000 -0.010 0.000 1.194 270 A HN 1.164 nan 8.150 nan 0.000 0.479 271 C N 1.418 120.756 119.300 0.063 0.000 2.707 271 C HA 0.705 5.164 4.460 -0.000 0.000 0.313 271 C C 1.692 176.754 174.990 0.119 0.000 1.209 271 C CA 0.342 59.401 59.018 0.068 0.000 1.635 271 C CB 1.311 29.111 27.740 0.101 0.000 2.206 271 C HN 1.157 nan 8.230 nan 0.000 0.485 272 G N 1.509 110.369 108.800 0.100 0.000 2.625 272 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.214 272 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.214 272 G C 0.679 175.636 174.900 0.095 0.000 1.132 272 G CA 1.184 46.390 45.100 0.175 0.000 0.782 272 G HN 0.959 nan 8.290 nan 0.000 0.538 273 D N -0.317 120.123 120.400 0.068 0.000 2.319 273 D HA 0.106 4.746 4.640 -0.000 0.000 0.230 273 D C 0.330 176.665 176.300 0.059 0.000 1.094 273 D CA 0.052 54.088 54.000 0.061 0.000 0.856 273 D CB -0.040 40.796 40.800 0.060 0.000 0.915 273 D HN 0.169 nan 8.370 nan 0.000 0.517 274 D N -1.623 118.814 120.400 0.061 0.000 3.006 274 D HA -0.142 4.498 4.640 -0.000 0.000 0.205 274 D C 0.022 176.349 176.300 0.044 0.000 1.075 274 D CA 1.157 55.195 54.000 0.064 0.000 1.000 274 D CB -1.626 39.214 40.800 0.067 0.000 1.097 274 D HN 0.568 nan 8.370 nan 0.000 0.426 275 A N -0.044 122.782 122.820 0.010 0.000 2.306 275 A HA 0.765 5.085 4.320 -0.000 0.000 0.330 275 A C 0.151 177.675 177.584 -0.101 0.000 1.146 275 A CA -0.517 51.487 52.037 -0.054 0.000 0.827 275 A CB 1.064 20.026 19.000 -0.063 0.000 1.178 275 A HN 0.156 nan 8.150 nan 0.000 0.490 276 I N 1.241 121.692 120.570 -0.198 0.000 2.412 276 I HA 0.432 4.602 4.170 -0.000 0.000 0.296 276 I C 0.299 176.248 176.117 -0.280 0.000 0.987 276 I CA -0.268 60.876 61.300 -0.260 0.000 1.180 276 I CB 1.618 39.350 38.000 -0.447 0.000 1.340 276 I HN 0.692 nan 8.210 nan 0.000 0.455 277 R N 4.341 124.686 120.500 -0.257 0.000 2.803 277 R HA 0.816 5.156 4.340 -0.000 0.000 0.276 277 R C -1.442 174.671 176.300 -0.311 0.000 0.978 277 R CA -0.883 55.000 56.100 -0.361 0.000 0.939 277 R CB 2.668 32.683 30.300 -0.475 0.000 1.179 277 R HN 0.301 nan 8.270 nan 0.000 0.472 278 V N 2.722 122.385 119.914 -0.418 0.000 2.656 278 V HA 0.552 4.671 4.120 -0.000 0.000 0.307 278 V C -1.034 174.791 176.094 -0.448 0.000 1.051 278 V CA -0.756 61.369 62.300 -0.291 0.000 0.893 278 V CB 1.667 33.274 31.823 -0.359 0.000 0.999 278 V HN 0.537 nan 8.190 nan 0.000 0.426 279 F N 1.634 121.552 119.950 -0.054 0.000 2.546 279 F HA 0.647 5.174 4.527 -0.000 0.000 0.320 279 F C 0.241 176.108 175.800 0.112 0.000 1.076 279 F CA -0.611 57.394 58.000 0.007 0.000 0.928 279 F CB 2.030 40.998 39.000 -0.054 0.000 1.189 279 F HN 0.329 nan 8.300 nan 0.000 0.465 280 Q N 1.187 121.184 119.800 0.329 0.000 2.353 280 Q HA 0.255 4.594 4.340 -0.000 0.000 0.268 280 Q C -0.990 175.068 176.000 0.096 0.000 1.045 280 Q CA -0.999 54.945 55.803 0.236 0.000 0.811 280 Q CB 2.978 31.815 28.738 0.166 0.000 1.305 280 Q HN 0.629 nan 8.270 nan 0.000 0.447 281 E N 2.023 122.134 120.200 -0.149 0.000 2.414 281 E HA -0.046 4.304 4.350 -0.000 0.000 0.263 281 E C -0.803 175.617 176.600 -0.300 0.000 1.000 281 E CA -0.166 55.816 56.400 -0.697 0.000 0.914 281 E CB 0.621 29.964 29.700 -0.595 0.000 0.948 281 E HN 0.312 nan 8.360 nan 0.000 0.444 282 D N 6.586 126.807 120.400 -0.297 0.000 2.339 282 D HA 0.024 4.664 4.640 -0.000 0.000 0.256 282 D C -1.500 174.739 176.300 -0.101 0.000 1.214 282 D CA -1.418 52.505 54.000 -0.129 0.000 0.877 282 D CB 1.205 41.954 40.800 -0.085 0.000 1.111 282 D HN 0.385 nan 8.370 nan 0.000 0.478 283 P HA -0.033 nan 4.420 nan 0.000 0.237 283 P C 0.355 177.638 177.300 -0.029 0.000 1.178 283 P CA 0.452 63.528 63.100 -0.039 0.000 0.766 283 P CB 0.599 32.286 31.700 -0.020 0.000 0.876 284 N N -0.301 118.383 118.700 -0.026 0.000 2.230 284 N HA 0.026 4.766 4.740 -0.000 0.000 0.202 284 N C 0.534 176.034 175.510 -0.017 0.000 1.119 284 N CA 0.168 53.208 53.050 -0.016 0.000 0.851 284 N CB 0.224 38.706 38.487 -0.008 0.000 0.990 284 N HN 0.215 nan 8.380 nan 0.000 0.497 285 S N -0.040 115.641 115.700 -0.032 0.000 2.617 285 S HA 0.156 4.625 4.470 -0.000 0.000 0.269 285 S C -0.031 174.559 174.600 -0.017 0.000 1.292 285 S CA -0.766 57.417 58.200 -0.028 0.000 1.010 285 S CB 1.776 64.946 63.200 -0.051 0.000 0.944 285 S HN 0.023 nan 8.310 nan 0.000 0.536 286 D N 2.155 122.554 120.400 -0.002 0.000 2.382 286 D HA 0.178 4.817 4.640 -0.000 0.000 0.259 286 D C -1.098 175.212 176.300 0.017 0.000 1.224 286 D CA -2.003 52.003 54.000 0.011 0.000 0.894 286 D CB 1.106 41.917 40.800 0.020 0.000 1.127 286 D HN 0.297 nan 8.370 nan 0.000 0.487 287 P HA -0.148 nan 4.420 nan 0.000 0.225 287 P C 0.891 178.228 177.300 0.062 0.000 1.148 287 P CA 0.811 63.929 63.100 0.030 0.000 0.779 287 P CB 0.468 32.180 31.700 0.020 0.000 0.780 288 Q N -0.745 119.098 119.800 0.072 0.000 2.389 288 Q HA -0.016 4.324 4.340 -0.000 0.000 0.204 288 Q C 1.133 177.192 176.000 0.098 0.000 0.944 288 Q CA 0.826 56.696 55.803 0.110 0.000 0.908 288 Q CB 0.210 29.011 28.738 0.105 0.000 1.002 288 Q HN 0.447 nan 8.270 nan 0.000 0.493 289 Q N 0.739 120.581 119.800 0.070 0.000 3.557 289 Q HA 0.207 4.547 4.340 -0.000 0.000 0.264 289 Q C -2.585 173.448 176.000 0.055 0.000 0.850 289 Q CA -1.461 54.377 55.803 0.060 0.000 0.833 289 Q CB 1.364 30.127 28.738 0.042 0.000 1.505 289 Q HN -0.012 nan 8.270 nan 0.000 0.402 290 P HA 0.120 nan 4.420 nan 0.000 0.274 290 P C -0.467 176.868 177.300 0.058 0.000 1.237 290 P CA 0.183 63.301 63.100 0.029 0.000 0.793 290 P CB 1.336 33.056 31.700 0.032 0.000 0.977 291 T N -1.498 113.034 114.554 -0.038 0.000 2.924 291 T HA 0.731 5.081 4.350 -0.000 0.000 0.291 291 T C -0.701 173.928 174.700 -0.119 0.000 1.045 291 T CA -0.589 61.535 62.100 0.040 0.000 1.015 291 T CB 0.878 69.769 68.868 0.037 0.000 1.103 291 T HN 0.187 nan 8.240 nan 0.000 0.496 292 F N 0.199 120.124 119.950 -0.042 0.000 2.563 292 F HA 0.649 5.176 4.527 -0.000 0.000 0.316 292 F C 0.391 176.193 175.800 0.003 0.000 1.076 292 F CA -0.914 57.070 58.000 -0.026 0.000 0.921 292 F CB 2.741 41.672 39.000 -0.116 0.000 1.209 292 F HN 0.590 nan 8.300 nan 0.000 0.462 293 S N 2.223 118.053 115.700 0.218 0.000 2.501 293 S HA 0.475 4.944 4.470 -0.000 0.000 0.301 293 S C -1.079 173.599 174.600 0.130 0.000 1.096 293 S CA -0.604 57.684 58.200 0.145 0.000 1.063 293 S CB 1.731 64.989 63.200 0.095 0.000 1.042 293 S HN 0.499 nan 8.310 nan 0.000 0.494 294 L N 3.897 125.113 121.223 -0.011 0.000 2.433 294 L HA 0.269 4.609 4.340 -0.000 0.000 0.275 294 L C 1.280 178.075 176.870 -0.125 0.000 1.128 294 L CA 0.754 55.413 54.840 -0.303 0.000 0.875 294 L CB 0.217 42.152 42.059 -0.206 0.000 1.171 294 L HN 0.909 nan 8.230 nan 0.000 0.463 295 T N 1.315 115.790 114.554 -0.131 0.000 3.001 295 T HA 0.639 4.989 4.350 -0.000 0.000 0.251 295 T C 0.428 175.186 174.700 0.097 0.000 1.040 295 T CA 0.265 62.399 62.100 0.057 0.000 0.985 295 T CB 0.226 69.224 68.868 0.216 0.000 1.011 295 T HN 0.692 nan 8.240 nan 0.000 0.509 296 A N 0.641 123.442 122.820 -0.032 0.000 2.520 296 A HA 0.697 5.017 4.320 -0.000 0.000 0.298 296 A C -1.433 176.094 177.584 -0.095 0.000 1.051 296 A CA -0.863 51.171 52.037 -0.005 0.000 0.690 296 A CB 1.055 20.094 19.000 0.065 0.000 1.281 296 A HN 0.589 nan 8.150 nan 0.000 0.402 297 H N 2.004 120.975 119.070 -0.165 0.000 3.021 297 H HA 0.436 4.992 4.556 -0.000 0.000 0.293 297 H C -1.984 173.215 175.328 -0.215 0.000 1.244 297 H CA -0.610 55.292 56.048 -0.242 0.000 1.596 297 H CB 0.716 30.351 29.762 -0.213 0.000 1.720 297 H HN 0.519 nan 8.280 nan 0.000 0.537 298 L N 5.533 126.726 121.223 -0.051 0.000 2.259 298 L HA 0.256 4.596 4.340 -0.000 0.000 0.288 298 L C -0.571 176.243 176.870 -0.093 0.000 1.051 298 L CA -0.189 54.584 54.840 -0.111 0.000 0.824 298 L CB -0.135 41.728 42.059 -0.326 0.000 1.206 298 L HN 0.684 nan 8.230 nan 0.000 0.429 299 H N 4.317 123.345 119.070 -0.070 0.000 2.732 299 H HA 0.239 4.794 4.556 -0.000 0.000 0.351 299 H C 0.159 175.470 175.328 -0.029 0.000 1.090 299 H CA 0.177 56.194 56.048 -0.052 0.000 1.431 299 H CB 0.575 30.268 29.762 -0.114 0.000 1.447 299 H HN 0.433 nan 8.280 nan 0.000 0.582 300 Q N 1.161 121.020 119.800 0.098 0.000 2.434 300 Q HA -0.270 4.069 4.340 -0.000 0.000 0.299 300 Q C 1.358 177.384 176.000 0.044 0.000 1.286 300 Q CA 0.694 56.538 55.803 0.069 0.000 0.872 300 Q CB -1.824 26.956 28.738 0.069 0.000 1.193 300 Q HN 0.895 nan 8.270 nan 0.000 0.466 301 A N -0.169 122.644 122.820 -0.013 0.000 1.927 301 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 301 A C 0.858 178.335 177.584 -0.178 0.000 1.185 301 A CA 1.646 53.636 52.037 -0.079 0.000 0.639 301 A CB -0.053 18.798 19.000 -0.248 0.000 0.820 301 A HN 0.591 nan 8.150 nan 0.000 0.451 302 H N -2.756 116.369 119.070 0.092 0.000 2.864 302 H HA 0.353 4.908 4.556 -0.000 0.000 0.354 302 H C 1.017 176.356 175.328 0.019 0.000 1.208 302 H CA 0.142 56.219 56.048 0.049 0.000 1.191 302 H CB 1.344 31.106 29.762 0.001 0.000 1.889 302 H HN 0.300 nan 8.280 nan 0.000 0.574 303 S N -0.360 115.424 115.700 0.139 0.000 2.558 303 S HA 0.110 4.580 4.470 -0.000 0.000 0.217 303 S C 0.465 175.084 174.600 0.033 0.000 0.975 303 S CA 0.215 58.452 58.200 0.061 0.000 0.912 303 S CB 0.480 63.700 63.200 0.033 0.000 0.776 303 S HN 0.521 nan 8.310 nan 0.000 0.526 304 Q N -0.025 119.791 119.800 0.028 0.000 2.831 304 Q HA 0.345 4.685 4.340 -0.000 0.000 0.322 304 Q C -1.719 174.263 176.000 -0.030 0.000 0.923 304 Q CA -1.168 54.620 55.803 -0.024 0.000 0.767 304 Q CB 0.634 29.321 28.738 -0.085 0.000 1.469 304 Q HN 0.106 nan 8.270 nan 0.000 0.496 305 D N 1.037 121.395 120.400 -0.071 0.000 2.629 305 D HA 0.032 4.672 4.640 -0.000 0.000 0.228 305 D C -0.771 175.460 176.300 -0.115 0.000 1.127 305 D CA 0.518 54.479 54.000 -0.064 0.000 0.855 305 D CB 0.476 41.175 40.800 -0.167 0.000 1.180 305 D HN 0.077 nan 8.370 nan 0.000 0.484 306 V N 4.033 123.930 119.914 -0.028 0.000 2.432 306 V HA 0.093 4.213 4.120 -0.000 0.000 0.271 306 V C 1.279 177.321 176.094 -0.086 0.000 1.046 306 V CA -0.465 61.798 62.300 -0.061 0.000 0.945 306 V CB 1.144 32.995 31.823 0.046 0.000 0.992 306 V HN 0.437 nan 8.190 nan 0.000 0.471 307 N N 2.081 120.674 118.700 -0.178 0.000 2.356 307 N HA 0.127 4.867 4.740 -0.000 0.000 0.178 307 N C -0.004 175.494 175.510 -0.019 0.000 1.075 307 N CA 0.461 53.434 53.050 -0.128 0.000 0.889 307 N CB 0.774 39.184 38.487 -0.129 0.000 0.999 307 N HN 0.691 nan 8.380 nan 0.000 0.464 308 C N 0.507 119.747 119.300 -0.100 0.000 3.090 308 C HA 0.601 5.061 4.460 -0.000 0.000 0.347 308 C C -1.480 173.385 174.990 -0.207 0.000 1.147 308 C CA -0.675 58.244 59.018 -0.166 0.000 1.305 308 C CB 0.542 28.081 27.740 -0.334 0.000 1.692 308 C HN 0.052 nan 8.230 nan 0.000 0.506 309 V N 2.412 122.199 119.914 -0.212 0.000 2.789 309 V HA 1.027 5.146 4.120 -0.000 0.000 0.311 309 V C -0.206 175.742 176.094 -0.244 0.000 1.073 309 V CA -0.177 61.972 62.300 -0.252 0.000 0.921 309 V CB 1.347 33.000 31.823 -0.283 0.000 1.009 309 V HN 1.793 nan 8.190 nan 0.000 0.426 310 A N 3.309 125.999 122.820 -0.218 0.000 2.429 310 A HA 0.745 5.064 4.320 -0.000 0.000 0.289 310 A C -1.376 176.351 177.584 0.239 0.000 1.043 310 A CA -0.542 51.506 52.037 0.018 0.000 0.722 310 A CB 0.845 19.848 19.000 0.005 0.000 1.243 310 A HN 0.914 nan 8.150 nan 0.000 0.415 311 W N 2.308 123.804 121.300 0.325 0.000 2.272 311 W HA 0.316 4.975 4.660 -0.000 0.000 0.318 311 W C 0.919 177.450 176.519 0.021 0.000 1.255 311 W CA -0.117 57.361 57.345 0.222 0.000 1.200 311 W CB 0.770 30.320 29.460 0.151 0.000 1.170 311 W HN 0.714 nan 8.180 nan 0.000 0.549 312 N N 4.729 123.372 118.700 -0.095 0.000 2.447 312 N HA -0.020 4.719 4.740 -0.000 0.000 0.263 312 N C -1.182 174.172 175.510 -0.259 0.000 1.226 312 N CA -0.603 51.943 53.050 -0.840 0.000 0.906 312 N CB 1.250 39.221 38.487 -0.861 0.000 1.060 312 N HN 0.179 nan 8.380 nan 0.000 0.468 313 P HA 0.002 nan 4.420 nan 0.000 0.241 313 P C 0.318 177.589 177.300 -0.049 0.000 1.191 313 P CA 0.873 63.955 63.100 -0.031 0.000 0.771 313 P CB 0.588 32.307 31.700 0.031 0.000 0.929 314 K N -0.493 119.846 120.400 -0.101 0.000 2.474 314 K HA 0.142 4.462 4.320 -0.000 0.000 0.202 314 K C 0.653 177.221 176.600 -0.053 0.000 1.248 314 K CA 0.233 56.482 56.287 -0.063 0.000 0.946 314 K CB 0.836 33.303 32.500 -0.055 0.000 1.102 314 K HN 0.212 nan 8.250 nan 0.000 0.541 315 E N 3.823 123.976 120.200 -0.078 0.000 2.063 315 E HA 0.181 4.531 4.350 -0.000 0.000 0.265 315 E C -2.471 174.136 176.600 0.012 0.000 0.919 315 E CA -2.412 53.973 56.400 -0.026 0.000 0.756 315 E CB 1.175 30.867 29.700 -0.015 0.000 1.120 315 E HN -0.145 nan 8.360 nan 0.000 0.414 316 P HA 0.080 nan 4.420 nan 0.000 0.267 316 P C 0.657 178.021 177.300 0.107 0.000 1.205 316 P CA 0.842 63.959 63.100 0.027 0.000 0.765 316 P CB 1.132 32.833 31.700 0.001 0.000 0.828 317 G N 1.713 110.619 108.800 0.177 0.000 2.199 317 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 317 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 317 G C -0.208 175.024 174.900 0.553 0.000 0.982 317 G CA -0.001 45.340 45.100 0.400 0.000 0.632 317 G HN 0.611 nan 8.290 nan 0.000 0.529 318 L N 1.313 122.786 121.223 0.418 0.000 2.315 318 L HA 0.808 5.148 4.340 -0.000 0.000 0.283 318 L C -0.062 177.094 176.870 0.477 0.000 1.089 318 L CA -0.889 54.187 54.840 0.392 0.000 0.833 318 L CB 0.996 43.189 42.059 0.223 0.000 1.170 318 L HN 0.318 nan 8.230 nan 0.000 0.442 319 L N 5.609 127.092 121.223 0.433 0.000 2.346 319 L HA 0.888 5.228 4.340 -0.000 0.000 0.276 319 L C -0.550 176.490 176.870 0.284 0.000 1.006 319 L CA -0.156 54.803 54.840 0.199 0.000 0.817 319 L CB 1.671 43.592 42.059 -0.231 0.000 1.272 319 L HN 0.745 nan 8.230 nan 0.000 0.421 320 A N 3.047 125.968 122.820 0.169 0.000 2.324 320 A HA 0.890 5.209 4.320 -0.000 0.000 0.330 320 A C -0.621 176.843 177.584 -0.200 0.000 1.165 320 A CA 0.012 51.925 52.037 -0.207 0.000 0.813 320 A CB 1.147 19.805 19.000 -0.570 0.000 1.197 320 A HN 0.886 nan 8.150 nan 0.000 0.484 321 S N -0.274 115.323 115.700 -0.172 0.000 2.595 321 S HA 0.807 5.277 4.470 -0.000 0.000 0.281 321 S C -0.333 174.169 174.600 -0.163 0.000 1.117 321 S CA -0.164 58.004 58.200 -0.053 0.000 0.873 321 S CB 0.921 64.286 63.200 0.275 0.000 1.108 321 S HN 2.155 nan 8.310 nan 0.000 0.477 322 C N -0.346 118.784 119.300 -0.285 0.000 3.291 322 C HA 0.971 5.431 4.460 -0.000 0.000 0.316 322 C C -0.378 174.231 174.990 -0.635 0.000 1.391 322 C CA -0.463 58.254 59.018 -0.502 0.000 1.394 322 C CB 0.961 28.476 27.740 -0.376 0.000 1.744 322 C HN 1.155 nan 8.230 nan 0.000 0.461 323 S N -0.430 114.870 115.700 -0.667 0.000 2.588 323 S HA 0.438 4.908 4.470 -0.000 0.000 0.275 323 S C 0.278 174.605 174.600 -0.454 0.000 1.130 323 S CA -0.230 57.623 58.200 -0.579 0.000 0.855 323 S CB 1.651 64.445 63.200 -0.677 0.000 1.116 323 S HN 0.848 nan 8.310 nan 0.000 0.472 324 D N 1.642 121.782 120.400 -0.433 0.000 2.271 324 D HA -0.118 4.521 4.640 -0.000 0.000 0.207 324 D C 1.138 177.250 176.300 -0.313 0.000 0.983 324 D CA 1.493 55.227 54.000 -0.443 0.000 0.878 324 D CB -0.162 40.405 40.800 -0.389 0.000 0.920 324 D HN 0.767 nan 8.370 nan 0.000 0.479 325 D N -1.182 119.075 120.400 -0.239 0.000 2.363 325 D HA 0.064 4.704 4.640 -0.000 0.000 0.226 325 D C 1.541 177.753 176.300 -0.147 0.000 1.020 325 D CA 0.880 54.786 54.000 -0.157 0.000 0.892 325 D CB -0.208 40.539 40.800 -0.089 0.000 0.900 325 D HN 0.197 nan 8.370 nan 0.000 0.531 326 G N -0.425 108.257 108.800 -0.197 0.000 2.199 326 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 326 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 326 G C 0.031 174.862 174.900 -0.116 0.000 0.982 326 G CA 0.123 45.145 45.100 -0.131 0.000 0.632 326 G HN 0.472 nan 8.290 nan 0.000 0.529 327 E N -0.280 119.818 120.200 -0.169 0.000 2.283 327 E HA 0.565 4.915 4.350 -0.000 0.000 0.271 327 E C -0.270 176.171 176.600 -0.265 0.000 1.031 327 E CA -0.626 55.674 56.400 -0.167 0.000 0.868 327 E CB 2.308 31.970 29.700 -0.062 0.000 1.094 327 E HN 0.099 nan 8.360 nan 0.000 0.401 328 V N 1.239 120.964 119.914 -0.315 0.000 2.581 328 V HA 0.611 4.730 4.120 -0.000 0.000 0.303 328 V C -0.332 175.526 176.094 -0.393 0.000 1.041 328 V CA -0.587 61.442 62.300 -0.453 0.000 0.907 328 V CB 1.598 32.971 31.823 -0.751 0.000 0.994 328 V HN 0.777 nan 8.190 nan 0.000 0.442 329 A N 3.841 126.427 122.820 -0.390 0.000 2.374 329 A HA 0.927 5.247 4.320 -0.000 0.000 0.317 329 A C -1.261 175.756 177.584 -0.945 0.000 1.094 329 A CA -0.436 51.245 52.037 -0.593 0.000 0.765 329 A CB 1.055 19.669 19.000 -0.643 0.000 1.268 329 A HN 0.610 nan 8.150 nan 0.000 0.438 330 F N 0.421 119.967 119.950 -0.672 0.000 2.469 330 F HA 0.652 5.179 4.527 -0.000 0.000 0.332 330 F C -0.565 174.912 175.800 -0.539 0.000 1.103 330 F CA -0.052 57.679 58.000 -0.449 0.000 0.979 330 F CB 1.609 40.431 39.000 -0.297 0.000 1.137 330 F HN 0.612 nan 8.300 nan 0.000 0.463 331 W N 1.607 123.013 121.300 0.177 0.000 2.950 331 W HA 0.616 5.276 4.660 0.000 0.000 0.340 331 W C -0.893 175.755 176.519 0.215 0.000 1.139 331 W CA -1.112 56.322 57.345 0.148 0.000 1.188 331 W CB 1.381 30.880 29.460 0.065 0.000 1.426 331 W HN 0.142 nan 8.180 nan 0.000 0.531 332 K N 1.759 122.430 120.400 0.452 0.000 2.265 332 K HA 0.322 4.642 4.320 -0.000 0.000 0.267 332 K C -1.517 175.319 176.600 0.395 0.000 0.994 332 K CA -0.768 55.743 56.287 0.374 0.000 0.860 332 K CB 0.433 33.084 32.500 0.252 0.000 1.099 332 K HN 0.396 nan 8.250 nan 0.000 0.448 333 Y N 3.523 124.013 120.300 0.316 0.000 2.404 333 Y HA 0.309 4.859 4.550 -0.000 0.000 0.344 333 Y C -0.814 175.197 175.900 0.185 0.000 0.995 333 Y CA -0.241 58.023 58.100 0.274 0.000 1.201 333 Y CB 0.928 39.658 38.460 0.449 0.000 1.151 333 Y HN 0.598 nan 8.280 nan 0.000 0.517 334 Q N 5.431 125.038 119.800 -0.321 0.000 2.390 334 Q HA 0.489 4.829 4.340 -0.000 0.000 0.249 334 Q C 0.418 175.972 176.000 -0.743 0.000 0.996 334 Q CA -0.220 55.345 55.803 -0.396 0.000 0.899 334 Q CB 0.867 29.520 28.738 -0.142 0.000 1.216 334 Q HN 0.881 nan 8.270 nan 0.000 0.465 335 R N 0.000 120.016 120.500 -0.806 0.000 2.786 335 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 335 R CA 0.000 55.749 56.100 -0.585 0.000 0.921 335 R CB 0.000 30.149 30.300 -0.251 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535