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 1r0e_1_B DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXXXXX EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTEFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHAR 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.580 174.600 -0.033 0.000 1.055 35 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 35 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 36 K N 1.850 122.226 120.400 -0.039 0.000 2.524 36 K HA 0.322 4.642 4.320 0.001 0.000 0.279 36 K C -0.649 175.890 176.600 -0.101 0.000 0.993 36 K CA 0.071 56.317 56.287 -0.069 0.000 1.030 36 K CB 0.352 32.809 32.500 -0.071 0.000 0.891 36 K HN 0.592 nan 8.250 nan 0.000 0.488 37 V N 4.455 124.290 119.914 -0.131 0.000 2.347 37 V HA 0.184 4.305 4.120 0.001 0.000 0.280 37 V C -0.341 175.580 176.094 -0.288 0.000 1.021 37 V CA -0.613 61.573 62.300 -0.191 0.000 0.847 37 V CB 1.645 33.382 31.823 -0.144 0.000 0.990 37 V HN 0.838 nan 8.190 nan 0.000 0.444 38 T N 3.822 118.070 114.554 -0.510 0.000 2.795 38 T HA 0.474 4.825 4.350 0.001 0.000 0.282 38 T C 0.031 174.322 174.700 -0.682 0.000 0.980 38 T CA -0.275 61.443 62.100 -0.638 0.000 1.012 38 T CB 1.170 69.508 68.868 -0.882 0.000 0.936 38 T HN 0.674 nan 8.240 nan 0.000 0.457 39 T N 3.078 117.373 114.554 -0.433 0.000 2.812 39 T HA 0.641 4.992 4.350 0.001 0.000 0.282 39 T C -0.084 174.414 174.700 -0.336 0.000 0.990 39 T CA -0.716 61.176 62.100 -0.347 0.000 0.960 39 T CB 1.084 69.812 68.868 -0.233 0.000 0.948 39 T HN 0.582 nan 8.240 nan 0.000 0.438 40 V N 0.501 120.178 119.914 -0.395 0.000 3.001 40 V HA 0.859 4.979 4.120 0.001 0.000 0.314 40 V C -0.604 175.279 176.094 -0.353 0.000 1.099 40 V CA -1.070 60.952 62.300 -0.464 0.000 0.989 40 V CB 1.920 33.114 31.823 -1.050 0.000 1.040 40 V HN 0.563 nan 8.190 nan 0.000 0.434 41 V N 2.432 122.199 119.914 -0.246 0.000 2.350 41 V HA 0.833 4.953 4.120 0.001 0.000 0.276 41 V C 0.564 176.573 176.094 -0.142 0.000 1.028 41 V CA 0.405 62.605 62.300 -0.167 0.000 0.860 41 V CB 0.492 32.265 31.823 -0.083 0.000 0.990 41 V HN 1.394 nan 8.190 nan 0.000 0.453 42 A N 3.595 126.308 122.820 -0.178 0.000 2.401 42 A HA 0.827 5.147 4.320 0.001 0.000 0.310 42 A C -0.083 177.433 177.584 -0.114 0.000 1.075 42 A CA -0.591 51.372 52.037 -0.125 0.000 0.746 42 A CB 1.626 20.551 19.000 -0.126 0.000 1.277 42 A HN 0.622 nan 8.150 nan 0.000 0.425 43 T N 4.004 118.383 114.554 -0.293 0.000 2.771 43 T HA 0.500 4.850 4.350 0.001 0.000 0.291 43 T C -2.584 172.098 174.700 -0.030 0.000 0.954 43 T CA -0.790 61.130 62.100 -0.299 0.000 1.045 43 T CB 0.865 69.262 68.868 -0.785 0.000 0.917 43 T HN 0.406 nan 8.240 nan 0.000 0.484 44 P HA 0.097 nan 4.420 nan 0.000 0.267 44 P C 1.194 178.553 177.300 0.099 0.000 1.200 44 P CA -0.001 63.143 63.100 0.073 0.000 0.772 44 P CB 0.432 32.159 31.700 0.045 0.000 0.855 45 G N 2.493 111.310 108.800 0.028 0.000 2.459 45 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 45 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 45 G C 0.881 175.831 174.900 0.083 0.000 1.183 45 G CA 0.713 45.878 45.100 0.109 0.000 0.776 45 G HN 0.638 nan 8.290 nan 0.000 0.552 46 Q N 0.401 120.216 119.800 0.024 0.000 2.214 46 Q HA 0.235 4.575 4.340 0.001 0.000 0.229 46 Q C 1.351 177.374 176.000 0.038 0.000 0.835 46 Q CA 0.514 56.332 55.803 0.024 0.000 0.953 46 Q CB -0.137 28.601 28.738 -0.001 0.000 1.131 46 Q HN 0.315 nan 8.270 nan 0.000 0.501 47 G N 2.854 111.676 108.800 0.037 0.000 2.479 47 G HA2 0.354 4.314 3.960 0.001 0.000 0.275 47 G HA3 0.354 4.314 3.960 0.001 0.000 0.275 47 G C -2.244 172.690 174.900 0.057 0.000 1.421 47 G CA -0.698 44.426 45.100 0.040 0.000 1.059 47 G HN 0.147 nan 8.290 nan 0.000 0.535 48 P HA 0.207 nan 4.420 nan 0.000 0.275 48 P C -0.766 176.575 177.300 0.068 0.000 1.228 48 P CA -0.344 62.791 63.100 0.058 0.000 0.786 48 P CB 0.643 32.371 31.700 0.046 0.000 0.927 49 D N 2.311 122.757 120.400 0.078 0.000 2.540 49 D HA 0.013 4.653 4.640 0.001 0.000 0.237 49 D C -0.239 176.095 176.300 0.057 0.000 1.181 49 D CA 0.402 54.453 54.000 0.085 0.000 1.119 49 D CB -0.302 40.559 40.800 0.102 0.000 1.119 49 D HN 0.012 nan 8.370 nan 0.000 0.498 50 R N 3.446 123.975 120.500 0.047 0.000 2.472 50 R HA 0.298 4.638 4.340 0.001 0.000 0.294 50 R C -2.618 173.698 176.300 0.026 0.000 1.243 50 R CA -1.798 54.323 56.100 0.034 0.000 1.023 50 R CB 1.045 31.366 30.300 0.035 0.000 1.157 50 R HN 0.216 nan 8.270 nan 0.000 0.530 51 P HA 0.063 nan 4.420 nan 0.000 0.268 51 P C -0.576 176.712 177.300 -0.020 0.000 1.208 51 P CA -0.020 63.068 63.100 -0.020 0.000 0.777 51 P CB 0.727 32.408 31.700 -0.032 0.000 0.875 52 Q N 0.201 119.970 119.800 -0.052 0.000 2.423 52 Q HA 0.313 4.653 4.340 0.001 0.000 0.278 52 Q C -0.798 175.111 176.000 -0.152 0.000 1.097 52 Q CA -0.806 54.951 55.803 -0.076 0.000 0.809 52 Q CB 2.115 30.823 28.738 -0.050 0.000 1.391 52 Q HN 0.368 nan 8.270 nan 0.000 0.428 53 E N 1.079 121.198 120.200 -0.135 0.000 2.217 53 E HA 0.202 4.553 4.350 0.001 0.000 0.279 53 E C -1.127 175.343 176.600 -0.217 0.000 1.068 53 E CA -0.080 56.220 56.400 -0.167 0.000 0.882 53 E CB 0.824 30.451 29.700 -0.123 0.000 1.039 53 E HN 0.146 nan 8.360 nan 0.000 0.418 54 V N 3.244 122.983 119.914 -0.292 0.000 2.448 54 V HA 0.244 4.364 4.120 0.001 0.000 0.295 54 V C -0.150 175.816 176.094 -0.213 0.000 1.025 54 V CA -0.639 61.476 62.300 -0.308 0.000 0.859 54 V CB 1.915 33.414 31.823 -0.539 0.000 0.988 54 V HN 0.544 nan 8.190 nan 0.000 0.431 55 S N 4.405 120.018 115.700 -0.144 0.000 2.451 55 S HA 0.808 5.279 4.470 0.001 0.000 0.301 55 S C -1.016 173.561 174.600 -0.038 0.000 1.116 55 S CA -0.486 57.618 58.200 -0.160 0.000 1.093 55 S CB 0.985 64.101 63.200 -0.139 0.000 1.017 55 S HN 0.720 nan 8.310 nan 0.000 0.482 56 Y N -0.341 119.889 120.300 -0.116 0.000 2.609 56 Y HA 0.891 5.441 4.550 0.001 0.000 0.342 56 Y C -0.242 175.618 175.900 -0.067 0.000 1.058 56 Y CA -0.911 57.142 58.100 -0.077 0.000 1.055 56 Y CB 1.275 39.700 38.460 -0.059 0.000 1.292 56 Y HN 0.502 nan 8.280 nan 0.000 0.476 57 T N -0.359 114.282 114.554 0.144 0.000 2.671 57 T HA 0.403 4.754 4.350 0.001 0.000 0.300 57 T C -1.617 173.135 174.700 0.088 0.000 1.238 57 T CA -0.141 61.993 62.100 0.057 0.000 1.020 57 T CB 0.814 69.673 68.868 -0.014 0.000 1.503 57 T HN 0.843 nan 8.240 nan 0.000 0.497 58 D N 1.003 121.430 120.400 0.045 0.000 2.746 58 D HA -0.100 4.541 4.640 0.001 0.000 0.236 58 D C -0.429 175.906 176.300 0.057 0.000 1.129 58 D CA 0.997 55.017 54.000 0.034 0.000 0.691 58 D CB -1.656 39.150 40.800 0.010 0.000 1.077 58 D HN 0.479 nan 8.370 nan 0.000 0.432 59 T N 0.928 115.535 114.554 0.089 0.000 2.727 59 T HA 0.372 4.722 4.350 0.001 0.000 0.295 59 T C 0.678 175.464 174.700 0.144 0.000 0.915 59 T CA -0.333 61.843 62.100 0.126 0.000 1.066 59 T CB 0.724 69.675 68.868 0.137 0.000 0.891 59 T HN 0.258 nan 8.240 nan 0.000 0.516 60 K N 1.186 121.688 120.400 0.171 0.000 2.426 60 K HA 0.705 5.025 4.320 0.001 0.000 0.251 60 K C -0.994 175.725 176.600 0.199 0.000 0.941 60 K CA -1.102 55.286 56.287 0.169 0.000 0.808 60 K CB 1.168 33.717 32.500 0.081 0.000 1.265 60 K HN 0.140 nan 8.250 nan 0.000 0.432 61 V N 3.677 123.661 119.914 0.116 0.000 2.585 61 V HA 0.029 4.149 4.120 0.001 0.000 0.296 61 V C 1.090 177.169 176.094 -0.024 0.000 1.035 61 V CA 0.164 62.415 62.300 -0.082 0.000 1.084 61 V CB -0.035 31.710 31.823 -0.130 0.000 0.953 61 V HN 0.919 nan 8.190 nan 0.000 0.483 62 I N 1.214 121.764 120.570 -0.035 0.000 4.403 62 I HA 0.693 4.863 4.170 0.001 0.000 0.331 62 I C 0.756 176.893 176.117 0.033 0.000 1.327 62 I CA 0.219 61.534 61.300 0.025 0.000 1.175 62 I CB 0.753 38.799 38.000 0.076 0.000 1.165 62 I HN 0.629 nan 8.210 nan 0.000 0.413 63 G N 1.079 109.890 108.800 0.019 0.000 2.673 63 G HA2 0.447 4.408 3.960 0.001 0.000 0.292 63 G HA3 0.447 4.408 3.960 0.001 0.000 0.292 63 G C -2.175 172.791 174.900 0.109 0.000 1.450 63 G CA -0.448 44.729 45.100 0.129 0.000 0.837 63 G HN 0.054 nan 8.290 nan 0.000 0.505 64 N N -0.056 118.707 118.700 0.106 0.000 2.875 64 N HA 0.534 5.274 4.740 0.001 0.000 0.253 64 N C -0.140 175.236 175.510 -0.224 0.000 1.296 64 N CA 0.321 53.340 53.050 -0.050 0.000 0.816 64 N CB 1.386 39.833 38.487 -0.068 0.000 1.504 64 N HN 1.107 nan 8.380 nan 0.000 0.582 65 G N 0.142 108.621 108.800 -0.535 0.000 2.947 65 G HA2 0.280 4.240 3.960 0.001 0.000 0.293 65 G HA3 0.280 4.240 3.960 0.001 0.000 0.293 65 G C 0.279 174.777 174.900 -0.669 0.000 1.243 65 G CA -0.188 44.433 45.100 -0.798 0.000 0.802 65 G HN 0.203 nan 8.290 nan 0.000 0.560 66 S N -0.292 115.042 115.700 -0.610 0.000 2.382 66 S HA -0.085 4.385 4.470 0.001 0.000 0.228 66 S C 2.033 176.509 174.600 -0.207 0.000 1.027 66 S CA 2.090 60.105 58.200 -0.309 0.000 0.991 66 S CB -0.505 62.581 63.200 -0.189 0.000 0.823 66 S HN 0.548 nan 8.310 nan 0.000 0.469 67 F N 1.310 121.249 119.950 -0.018 0.000 2.664 67 F HA 0.344 4.871 4.527 0.001 0.000 0.297 67 F C 1.246 177.045 175.800 -0.002 0.000 1.164 67 F CA -0.194 57.799 58.000 -0.011 0.000 1.472 67 F CB -1.501 37.488 39.000 -0.018 0.000 1.108 67 F HN 0.243 nan 8.300 nan 0.000 0.596 68 G N -0.051 108.769 108.800 0.033 0.000 2.587 68 G HA2 -0.130 3.831 3.960 0.001 0.000 0.212 68 G HA3 -0.130 3.831 3.960 0.001 0.000 0.212 68 G C -0.891 174.065 174.900 0.093 0.000 1.327 68 G CA -0.684 44.459 45.100 0.071 0.000 0.898 68 G HN 0.354 nan 8.290 nan 0.000 0.551 69 V N 0.129 120.073 119.914 0.050 0.000 2.530 69 V HA 0.503 4.623 4.120 0.001 0.000 0.282 69 V C 0.752 176.809 176.094 -0.061 0.000 1.048 69 V CA -0.318 61.938 62.300 -0.072 0.000 0.997 69 V CB 1.191 32.898 31.823 -0.194 0.000 0.987 69 V HN 0.919 nan 8.190 nan 0.000 0.477 70 V N 5.550 125.393 119.914 -0.117 0.000 2.487 70 V HA 0.495 4.615 4.120 0.001 0.000 0.298 70 V C -0.919 175.047 176.094 -0.213 0.000 1.028 70 V CA -0.753 61.504 62.300 -0.072 0.000 0.860 70 V CB 1.534 33.352 31.823 -0.009 0.000 0.991 70 V HN 0.728 nan 8.190 nan 0.000 0.427 71 Y N 2.117 122.434 120.300 0.029 0.000 2.457 71 Y HA 0.561 5.111 4.550 0.001 0.000 0.333 71 Y C 0.332 176.232 175.900 -0.000 0.000 1.119 71 Y CA -0.518 57.592 58.100 0.016 0.000 1.143 71 Y CB 1.470 39.933 38.460 0.004 0.000 1.230 71 Y HN 0.506 nan 8.280 nan 0.000 0.469 72 Q N 1.560 121.444 119.800 0.140 0.000 2.266 72 Q HA 0.848 5.189 4.340 0.001 0.000 0.261 72 Q C -1.435 174.559 176.000 -0.012 0.000 0.985 72 Q CA -0.680 55.118 55.803 -0.009 0.000 0.873 72 Q CB 1.953 30.593 28.738 -0.165 0.000 1.306 72 Q HN 0.899 nan 8.270 nan 0.000 0.447 73 A N 2.826 125.601 122.820 -0.075 0.000 2.557 73 A HA 0.636 4.956 4.320 0.001 0.000 0.292 73 A C -1.838 175.725 177.584 -0.035 0.000 1.139 73 A CA -0.731 51.294 52.037 -0.021 0.000 0.665 73 A CB 1.701 20.699 19.000 -0.003 0.000 1.285 73 A HN 0.634 nan 8.150 nan 0.000 0.433 74 K N 0.542 120.962 120.400 0.033 0.000 2.324 74 K HA 0.689 5.009 4.320 0.001 0.000 0.253 74 K C -1.534 175.116 176.600 0.083 0.000 0.932 74 K CA -0.552 55.752 56.287 0.029 0.000 0.799 74 K CB 1.295 33.802 32.500 0.012 0.000 1.154 74 K HN 0.616 nan 8.250 nan 0.000 0.425 75 L N 4.927 126.194 121.223 0.072 0.000 2.315 75 L HA 0.131 4.472 4.340 0.001 0.000 0.283 75 L C 1.136 178.037 176.870 0.053 0.000 1.089 75 L CA -0.884 54.008 54.840 0.087 0.000 0.833 75 L CB 0.794 42.908 42.059 0.091 0.000 1.170 75 L HN 0.924 nan 8.230 nan 0.000 0.442 76 C N 1.322 120.644 119.300 0.037 0.000 2.413 76 C HA -0.170 4.291 4.460 0.001 0.000 0.277 76 C C 2.172 177.165 174.990 0.005 0.000 1.265 76 C CA 0.484 59.506 59.018 0.007 0.000 1.752 76 C CB -0.615 27.112 27.740 -0.022 0.000 1.998 76 C HN 0.881 nan 8.230 nan 0.000 0.489 77 D N 0.853 121.258 120.400 0.009 0.000 2.084 77 D HA -0.086 4.555 4.640 0.001 0.000 0.194 77 D C 2.361 178.673 176.300 0.020 0.000 0.990 77 D CA 2.161 56.168 54.000 0.011 0.000 0.826 77 D CB -0.241 40.569 40.800 0.016 0.000 0.971 77 D HN 0.632 nan 8.370 nan 0.000 0.453 78 S N -2.177 113.542 115.700 0.032 0.000 2.512 78 S HA 0.332 4.802 4.470 0.001 0.000 0.216 78 S C 1.782 176.400 174.600 0.030 0.000 1.006 78 S CA 0.669 58.889 58.200 0.034 0.000 0.915 78 S CB 0.997 64.225 63.200 0.047 0.000 0.824 78 S HN 0.299 nan 8.310 nan 0.000 0.497 79 G N 1.329 110.146 108.800 0.028 0.000 2.189 79 G HA2 -0.308 3.653 3.960 0.001 0.000 0.267 79 G HA3 -0.308 3.653 3.960 0.001 0.000 0.267 79 G C -0.161 174.756 174.900 0.028 0.000 0.975 79 G CA 0.452 45.566 45.100 0.024 0.000 0.644 79 G HN 0.630 nan 8.290 nan 0.000 0.537 80 E N 0.111 120.335 120.200 0.039 0.000 2.376 80 E HA 0.406 4.756 4.350 0.001 0.000 0.266 80 E C 0.829 177.453 176.600 0.041 0.000 1.009 80 E CA -0.288 56.140 56.400 0.047 0.000 0.902 80 E CB 0.569 30.305 29.700 0.059 0.000 0.972 80 E HN 0.398 nan 8.360 nan 0.000 0.439 81 L N 3.538 124.781 121.223 0.033 0.000 2.397 81 L HA 0.279 4.620 4.340 0.001 0.000 0.271 81 L C -0.000 176.904 176.870 0.056 0.000 1.148 81 L CA -0.436 54.392 54.840 -0.021 0.000 0.825 81 L CB 0.625 42.600 42.059 -0.138 0.000 1.117 81 L HN 0.334 nan 8.230 nan 0.000 0.456 82 V N -0.220 119.706 119.914 0.020 0.000 3.130 82 V HA 0.925 5.045 4.120 0.001 0.000 0.310 82 V C -0.384 175.763 176.094 0.089 0.000 1.158 82 V CA -0.938 61.415 62.300 0.088 0.000 1.029 82 V CB 1.694 33.550 31.823 0.055 0.000 1.057 82 V HN 0.790 nan 8.190 nan 0.000 0.436 83 A N 2.500 125.407 122.820 0.144 0.000 2.312 83 A HA 0.912 5.232 4.320 0.001 0.000 0.326 83 A C -0.544 177.082 177.584 0.069 0.000 1.172 83 A CA -0.700 51.416 52.037 0.132 0.000 0.821 83 A CB 0.622 19.710 19.000 0.147 0.000 1.166 83 A HN 0.906 nan 8.150 nan 0.000 0.493 84 I N 2.030 122.650 120.570 0.084 0.000 2.411 84 I HA 0.298 4.468 4.170 0.001 0.000 0.284 84 I C 0.064 176.264 176.117 0.138 0.000 1.012 84 I CA -0.341 61.001 61.300 0.070 0.000 1.119 84 I CB 1.687 39.683 38.000 -0.008 0.000 1.261 84 I HN 0.654 nan 8.210 nan 0.000 0.448 85 K N 7.369 127.812 120.400 0.070 0.000 2.234 85 K HA 0.351 4.672 4.320 0.001 0.000 0.277 85 K C -0.662 175.980 176.600 0.070 0.000 1.038 85 K CA -0.600 55.735 56.287 0.080 0.000 0.888 85 K CB 1.074 33.605 32.500 0.051 0.000 1.091 85 K HN 0.499 nan 8.250 nan 0.000 0.467 86 K N 4.439 124.916 120.400 0.129 0.000 2.307 86 K HA 0.289 4.609 4.320 0.001 0.000 0.263 86 K C -0.978 175.728 176.600 0.177 0.000 0.973 86 K CA -0.762 55.603 56.287 0.129 0.000 0.846 86 K CB 1.256 33.866 32.500 0.183 0.000 1.100 86 K HN 0.441 nan 8.250 nan 0.000 0.438 87 V N 1.715 121.753 119.914 0.206 0.000 2.962 87 V HA 0.508 4.628 4.120 0.001 0.000 0.313 87 V C -0.578 175.688 176.094 0.287 0.000 1.099 87 V CA -1.359 61.079 62.300 0.229 0.000 0.971 87 V CB 1.555 33.457 31.823 0.131 0.000 1.028 87 V HN 0.795 nan 8.190 nan 0.000 0.430 88 L N 2.485 123.817 121.223 0.182 0.000 2.462 88 L HA 0.385 4.726 4.340 0.001 0.000 0.272 88 L C 0.247 177.087 176.870 -0.050 0.000 1.166 88 L CA 0.526 55.280 54.840 -0.143 0.000 0.880 88 L CB 0.740 42.695 42.059 -0.173 0.000 1.142 88 L HN 0.861 nan 8.230 nan 0.000 0.473 89 Q N 4.106 123.866 119.800 -0.066 0.000 2.331 89 Q HA 0.156 4.496 4.340 0.001 0.000 0.257 89 Q C -0.823 175.179 176.000 0.002 0.000 0.957 89 Q CA -0.409 55.413 55.803 0.031 0.000 0.923 89 Q CB 0.980 29.794 28.738 0.127 0.000 1.212 89 Q HN 0.564 nan 8.270 nan 0.000 0.443 90 D N 2.806 123.231 120.400 0.041 0.000 2.515 90 D HA -0.041 4.599 4.640 0.001 0.000 0.232 90 D C 0.849 177.148 176.300 -0.002 0.000 1.157 90 D CA 0.798 54.824 54.000 0.042 0.000 0.871 90 D CB 1.001 41.890 40.800 0.148 0.000 1.200 90 D HN 0.639 nan 8.370 nan 0.000 0.466 91 K N 3.393 123.763 120.400 -0.051 0.000 2.007 91 K HA -0.101 4.220 4.320 0.001 0.000 0.206 91 K C 2.366 178.885 176.600 -0.136 0.000 1.047 91 K CA 2.209 58.444 56.287 -0.085 0.000 0.937 91 K CB -1.124 31.322 32.500 -0.090 0.000 0.718 91 K HN 0.562 nan 8.250 nan 0.000 0.438 92 R N 0.032 120.376 120.500 -0.259 0.000 2.073 92 R HA 0.294 4.634 4.340 0.001 0.000 0.229 92 R C 1.372 177.400 176.300 -0.453 0.000 1.120 92 R CA 1.260 57.072 56.100 -0.480 0.000 0.967 92 R CB -0.723 29.059 30.300 -0.862 0.000 0.862 92 R HN 0.559 nan 8.270 nan 0.000 0.436 93 F N -0.165 119.784 119.950 -0.002 0.000 2.461 93 F HA 0.507 5.034 4.527 0.001 0.000 0.332 93 F C 0.635 176.438 175.800 0.005 0.000 1.073 93 F CA -1.145 56.856 58.000 0.002 0.000 1.017 93 F CB 1.400 40.403 39.000 0.004 0.000 1.301 93 F HN -0.060 nan 8.300 nan 0.000 0.492 94 K N 0.673 121.216 120.400 0.238 0.000 2.118 94 K HA 0.114 4.434 4.320 0.001 0.000 0.264 94 K C -0.260 176.404 176.600 0.108 0.000 1.000 94 K CA -0.584 55.779 56.287 0.127 0.000 0.929 94 K CB 0.436 32.986 32.500 0.083 0.000 1.021 94 K HN 0.402 nan 8.250 nan 0.000 0.463 95 N N 2.467 121.208 118.700 0.068 0.000 2.420 95 N HA -0.009 4.731 4.740 0.001 0.000 0.262 95 N C 0.571 176.074 175.510 -0.011 0.000 1.144 95 N CA 0.334 53.404 53.050 0.033 0.000 0.952 95 N CB 0.600 39.099 38.487 0.020 0.000 1.081 95 N HN 0.513 nan 8.380 nan 0.000 0.480 96 R N 3.106 123.599 120.500 -0.012 0.000 2.075 96 R HA -0.137 4.203 4.340 0.001 0.000 0.232 96 R C 1.714 177.994 176.300 -0.035 0.000 1.126 96 R CA 1.420 57.503 56.100 -0.028 0.000 0.963 96 R CB 0.002 30.282 30.300 -0.034 0.000 0.858 96 R HN 0.720 nan 8.270 nan 0.000 0.435 97 E N 0.267 120.454 120.200 -0.022 0.000 2.058 97 E HA -0.242 4.108 4.350 0.001 0.000 0.194 97 E C 1.979 178.531 176.600 -0.081 0.000 0.997 97 E CA 1.364 57.755 56.400 -0.014 0.000 0.801 97 E CB -0.121 29.589 29.700 0.016 0.000 0.746 97 E HN 0.245 nan 8.360 nan 0.000 0.450 98 L N 1.462 122.613 121.223 -0.120 0.000 2.012 98 L HA -0.262 4.078 4.340 0.001 0.000 0.210 98 L C 2.556 179.293 176.870 -0.222 0.000 1.073 98 L CA 2.348 57.051 54.840 -0.229 0.000 0.748 98 L CB -0.722 41.145 42.059 -0.320 0.000 0.891 98 L HN 0.264 nan 8.230 nan 0.000 0.431 99 Q N -0.619 119.087 119.800 -0.156 0.000 2.096 99 Q HA -0.233 4.107 4.340 0.001 0.000 0.204 99 Q C 2.264 178.179 176.000 -0.141 0.000 0.982 99 Q CA 2.422 58.149 55.803 -0.128 0.000 0.850 99 Q CB -0.246 28.447 28.738 -0.075 0.000 0.901 99 Q HN 0.681 nan 8.270 nan 0.000 0.422 100 I N 0.081 120.570 120.570 -0.135 0.000 2.252 100 I HA -0.265 3.905 4.170 0.001 0.000 0.245 100 I C 2.266 178.221 176.117 -0.270 0.000 1.102 100 I CA 0.744 61.940 61.300 -0.174 0.000 1.385 100 I CB -0.141 37.804 38.000 -0.092 0.000 1.064 100 I HN 0.348 nan 8.210 nan 0.000 0.414 101 M N -0.048 119.396 119.600 -0.260 0.000 2.229 101 M HA -0.159 4.321 4.480 0.001 0.000 0.264 101 M C 2.290 178.453 176.300 -0.228 0.000 1.063 101 M CA 1.583 56.705 55.300 -0.298 0.000 1.114 101 M CB -1.183 31.276 32.600 -0.235 0.000 1.387 101 M HN 0.195 nan 8.290 nan 0.000 0.420 102 R N 0.523 120.907 120.500 -0.194 0.000 2.193 102 R HA -0.109 4.232 4.340 0.001 0.000 0.229 102 R C 1.994 178.215 176.300 -0.131 0.000 1.110 102 R CA 0.955 56.978 56.100 -0.130 0.000 0.988 102 R CB -0.137 30.095 30.300 -0.113 0.000 0.871 102 R HN 0.457 nan 8.270 nan 0.000 0.458 103 K N 0.154 120.424 120.400 -0.216 0.000 2.365 103 K HA 0.074 4.395 4.320 0.001 0.000 0.197 103 K C 0.305 176.711 176.600 -0.323 0.000 1.042 103 K CA 0.477 56.585 56.287 -0.299 0.000 0.987 103 K CB 0.259 32.458 32.500 -0.502 0.000 0.779 103 K HN 0.112 nan 8.250 nan 0.000 0.484 104 L N 1.260 122.334 121.223 -0.249 0.000 2.309 104 L HA 0.329 4.670 4.340 0.001 0.000 0.282 104 L C -0.836 176.047 176.870 0.022 0.000 1.036 104 L CA -0.830 53.964 54.840 -0.076 0.000 0.806 104 L CB 1.219 43.189 42.059 -0.147 0.000 1.220 104 L HN -0.091 nan 8.230 nan 0.000 0.429 105 D N 1.620 122.107 120.400 0.145 0.000 2.365 105 D HA 0.298 4.938 4.640 0.001 0.000 0.235 105 D C -1.274 174.951 176.300 -0.125 0.000 1.368 105 D CA -0.202 53.803 54.000 0.007 0.000 1.001 105 D CB 0.788 41.602 40.800 0.025 0.000 1.364 105 D HN 0.506 nan 8.370 nan 0.000 0.577 106 H N 2.599 121.467 119.070 -0.337 0.000 3.038 106 H HA 0.184 4.740 4.556 0.001 0.000 0.362 106 H C 1.205 176.364 175.328 -0.282 0.000 1.167 106 H CA -0.560 55.191 56.048 -0.496 0.000 1.197 106 H CB 1.714 30.944 29.762 -0.887 0.000 1.840 106 H HN 0.565 nan 8.280 nan 0.000 0.540 107 C N 2.157 121.146 119.300 -0.518 0.000 2.419 107 C HA 0.024 4.484 4.460 0.001 0.000 0.283 107 C C 1.014 175.931 174.990 -0.120 0.000 1.373 107 C CA 0.744 59.584 59.018 -0.297 0.000 1.781 107 C CB -1.425 26.105 27.740 -0.349 0.000 1.886 107 C HN 0.638 nan 8.230 nan 0.000 0.520 108 N N 0.344 119.097 118.700 0.088 0.000 2.273 108 N HA 0.482 5.222 4.740 0.001 0.000 0.231 108 N C -0.628 174.927 175.510 0.075 0.000 1.134 108 N CA -0.025 53.081 53.050 0.093 0.000 0.856 108 N CB 0.283 38.825 38.487 0.092 0.000 1.068 108 N HN 0.556 nan 8.380 nan 0.000 0.510 109 I N 0.467 121.081 120.570 0.074 0.000 2.569 109 I HA 0.227 4.397 4.170 0.001 0.000 0.290 109 I C -0.289 175.840 176.117 0.020 0.000 1.088 109 I CA -1.191 60.154 61.300 0.075 0.000 1.047 109 I CB 2.555 40.603 38.000 0.080 0.000 1.237 109 I HN -0.244 nan 8.210 nan 0.000 0.421 110 V N 6.017 125.953 119.914 0.036 0.000 2.509 110 V HA -0.000 4.120 4.120 0.001 0.000 0.297 110 V C 0.698 176.770 176.094 -0.037 0.000 1.014 110 V CA 0.333 62.632 62.300 -0.002 0.000 1.127 110 V CB 0.217 32.050 31.823 0.016 0.000 0.925 110 V HN 0.656 nan 8.190 nan 0.000 0.480 111 R N 4.268 124.738 120.500 -0.050 0.000 2.357 111 R HA 0.373 4.713 4.340 0.001 0.000 0.296 111 R C -0.444 175.816 176.300 -0.067 0.000 1.052 111 R CA -0.917 55.139 56.100 -0.073 0.000 0.988 111 R CB 0.825 31.080 30.300 -0.074 0.000 1.025 111 R HN 0.597 nan 8.270 nan 0.000 0.469 112 L N 5.350 126.524 121.223 -0.082 0.000 2.407 112 L HA 0.154 4.495 4.340 0.001 0.000 0.282 112 L C 0.771 177.594 176.870 -0.078 0.000 1.110 112 L CA 0.622 55.430 54.840 -0.052 0.000 0.863 112 L CB 0.499 42.526 42.059 -0.054 0.000 1.207 112 L HN 0.728 nan 8.230 nan 0.000 0.454 113 R N 3.641 124.080 120.500 -0.102 0.000 2.055 113 R HA 0.130 4.470 4.340 0.001 0.000 0.226 113 R C -0.425 175.544 176.300 -0.553 0.000 1.135 113 R CA 1.304 57.204 56.100 -0.333 0.000 0.959 113 R CB 0.069 30.208 30.300 -0.268 0.000 0.854 113 R HN 0.588 nan 8.270 nan 0.000 0.431 114 Y N -1.628 118.734 120.300 0.104 0.000 2.625 114 Y HA 0.381 4.931 4.550 0.001 0.000 0.338 114 Y C -0.861 175.168 175.900 0.215 0.000 1.123 114 Y CA -1.654 56.516 58.100 0.117 0.000 1.046 114 Y CB 1.667 40.179 38.460 0.087 0.000 1.299 114 Y HN -0.096 nan 8.280 nan 0.000 0.464 115 F N 0.693 120.780 119.950 0.228 0.000 2.613 115 F HA 0.911 5.439 4.527 0.001 0.000 0.310 115 F C -1.667 174.200 175.800 0.111 0.000 1.085 115 F CA -1.702 56.326 58.000 0.046 0.000 0.945 115 F CB 1.820 40.760 39.000 -0.101 0.000 1.298 115 F HN 0.359 nan 8.300 nan 0.000 0.455 116 F N -0.252 119.625 119.950 -0.121 0.000 2.711 116 F HA 0.763 5.291 4.527 0.001 0.000 0.313 116 F C -2.356 173.286 175.800 -0.264 0.000 1.141 116 F CA -1.986 55.890 58.000 -0.206 0.000 0.941 116 F CB 1.146 40.097 39.000 -0.081 0.000 1.349 116 F HN 0.538 nan 8.300 nan 0.000 0.464 117 Y N 1.073 121.561 120.300 0.313 0.000 2.420 117 Y HA 0.709 5.259 4.550 0.001 0.000 0.334 117 Y C 0.277 176.369 175.900 0.320 0.000 1.094 117 Y CA -0.362 57.870 58.100 0.221 0.000 1.126 117 Y CB 2.181 40.751 38.460 0.183 0.000 1.217 117 Y HN 0.882 nan 8.280 nan 0.000 0.462 118 S N -0.284 115.661 115.700 0.408 0.000 2.638 118 S HA 0.701 5.172 4.470 0.001 0.000 0.274 118 S C -0.651 174.154 174.600 0.342 0.000 1.157 118 S CA -0.889 57.525 58.200 0.356 0.000 0.826 118 S CB 1.111 64.522 63.200 0.352 0.000 1.139 118 S HN 0.715 nan 8.310 nan 0.000 0.474 126 V N 2.714 122.545 119.914 -0.139 0.000 2.509 126 V HA 0.383 4.503 4.120 0.001 0.000 0.284 126 V C -0.614 175.383 176.094 -0.161 0.000 1.047 126 V CA -0.368 61.908 62.300 -0.040 0.000 0.952 126 V CB 0.336 32.165 31.823 0.011 0.000 0.988 126 V HN 0.502 nan 8.190 nan 0.000 0.469 127 Y N 3.769 124.168 120.300 0.166 0.000 2.352 127 Y HA 0.591 5.142 4.550 0.001 0.000 0.339 127 Y C -0.105 175.874 175.900 0.133 0.000 0.992 127 Y CA -0.725 57.454 58.100 0.132 0.000 1.100 127 Y CB 1.890 40.405 38.460 0.092 0.000 1.192 127 Y HN 0.557 nan 8.280 nan 0.000 0.458 128 L N 4.270 125.614 121.223 0.202 0.000 2.292 128 L HA 0.492 4.832 4.340 0.001 0.000 0.284 128 L C -1.269 175.519 176.870 -0.136 0.000 1.065 128 L CA -0.330 54.488 54.840 -0.037 0.000 0.806 128 L CB 0.453 42.514 42.059 0.003 0.000 1.175 128 L HN 0.594 nan 8.230 nan 0.000 0.431 129 N N 5.327 123.778 118.700 -0.415 0.000 2.372 129 N HA 0.588 5.329 4.740 0.001 0.000 0.285 129 N C -1.479 173.806 175.510 -0.375 0.000 1.008 129 N CA -0.382 52.352 53.050 -0.526 0.000 0.880 129 N CB 1.765 39.477 38.487 -1.292 0.000 1.239 129 N HN 0.517 nan 8.380 nan 0.000 0.484 130 L N 1.838 122.969 121.223 -0.153 0.000 2.287 130 L HA 0.552 4.893 4.340 0.001 0.000 0.287 130 L C -0.615 176.266 176.870 0.019 0.000 1.022 130 L CA -1.181 53.644 54.840 -0.025 0.000 0.814 130 L CB 1.384 43.436 42.059 -0.012 0.000 1.217 130 L HN 0.180 nan 8.230 nan 0.000 0.420 131 V N 5.570 125.548 119.914 0.107 0.000 2.385 131 V HA 0.410 4.531 4.120 0.001 0.000 0.269 131 V C 0.183 176.334 176.094 0.096 0.000 1.043 131 V CA -0.153 62.228 62.300 0.136 0.000 0.906 131 V CB 1.296 33.294 31.823 0.290 0.000 0.995 131 V HN 0.528 nan 8.190 nan 0.000 0.467 132 L N 2.963 124.225 121.223 0.066 0.000 2.333 132 L HA 0.600 4.940 4.340 0.001 0.000 0.263 132 L C -0.220 176.681 176.870 0.052 0.000 1.014 132 L CA -1.112 53.751 54.840 0.039 0.000 0.820 132 L CB 1.840 43.915 42.059 0.027 0.000 1.352 132 L HN 0.402 nan 8.230 nan 0.000 0.421 133 D N 0.734 121.150 120.400 0.026 0.000 2.571 133 D HA -0.082 4.558 4.640 0.001 0.000 0.231 133 D C -0.890 175.454 176.300 0.074 0.000 1.133 133 D CA 0.780 54.802 54.000 0.037 0.000 0.862 133 D CB 0.331 41.126 40.800 -0.008 0.000 1.179 133 D HN 0.255 nan 8.370 nan 0.000 0.474 134 Y N 1.941 122.233 120.300 -0.014 0.000 2.331 134 Y HA 0.431 4.981 4.550 0.001 0.000 0.338 134 Y C -1.004 174.884 175.900 -0.020 0.000 0.992 134 Y CA -0.619 57.472 58.100 -0.016 0.000 1.121 134 Y CB 0.934 39.392 38.460 -0.004 0.000 1.184 134 Y HN 0.080 nan 8.280 nan 0.000 0.469 135 V N 9.065 128.514 119.914 -0.775 0.000 2.525 135 V HA 0.315 4.435 4.120 0.001 0.000 0.299 135 V C -1.919 173.669 176.094 -0.843 0.000 1.034 135 V CA -1.410 60.537 62.300 -0.588 0.000 0.863 135 V CB 1.791 33.431 31.823 -0.304 0.000 0.999 135 V HN 0.759 nan 8.190 nan 0.000 0.423 136 P HA 0.102 nan 4.420 nan 0.000 0.224 136 P C 0.289 177.489 177.300 -0.168 0.000 1.157 136 P CA 0.844 63.735 63.100 -0.349 0.000 0.799 136 P CB 1.001 32.699 31.700 -0.002 0.000 0.809 137 E N -0.057 120.050 120.200 -0.157 0.000 2.281 137 E HA 0.475 4.825 4.350 0.001 0.000 0.257 137 E C -0.115 176.404 176.600 -0.136 0.000 0.971 137 E CA -0.284 56.058 56.400 -0.097 0.000 0.839 137 E CB 1.797 31.461 29.700 -0.060 0.000 1.238 137 E HN 0.009 nan 8.360 nan 0.000 0.412 138 T N -3.305 111.188 114.554 -0.101 0.000 2.903 138 T HA 0.322 4.672 4.350 0.001 0.000 0.299 138 T C 1.000 175.637 174.700 -0.105 0.000 1.093 138 T CA -0.692 61.342 62.100 -0.111 0.000 1.002 138 T CB 1.017 69.855 68.868 -0.049 0.000 1.127 138 T HN 0.020 nan 8.240 nan 0.000 0.488 139 V N 1.355 121.182 119.914 -0.144 0.000 2.392 139 V HA -0.144 3.977 4.120 0.001 0.000 0.249 139 V C 2.055 178.142 176.094 -0.012 0.000 1.059 139 V CA 2.143 64.376 62.300 -0.113 0.000 1.051 139 V CB -1.285 30.456 31.823 -0.137 0.000 0.658 139 V HN 0.918 nan 8.190 nan 0.000 0.455 140 Y N 1.346 121.583 120.300 -0.105 0.000 2.097 140 Y HA -0.288 4.262 4.550 0.001 0.000 0.282 140 Y C 2.711 178.559 175.900 -0.086 0.000 1.152 140 Y CA 2.065 60.126 58.100 -0.065 0.000 1.136 140 Y CB -0.194 38.232 38.460 -0.055 0.000 0.975 140 Y HN 0.109 nan 8.280 nan 0.000 0.498 141 R N -0.754 119.731 120.500 -0.025 0.000 2.075 141 R HA -0.116 4.225 4.340 0.001 0.000 0.232 141 R C 2.238 178.281 176.300 -0.428 0.000 1.126 141 R CA 1.551 57.499 56.100 -0.253 0.000 0.963 141 R CB -0.687 29.525 30.300 -0.145 0.000 0.858 141 R HN 0.253 nan 8.270 nan 0.000 0.435 142 V N 1.094 120.901 119.914 -0.178 0.000 2.295 142 V HA -0.264 3.856 4.120 0.001 0.000 0.246 142 V C 2.414 178.569 176.094 0.101 0.000 1.049 142 V CA 2.054 64.360 62.300 0.011 0.000 1.024 142 V CB -0.773 31.097 31.823 0.078 0.000 0.648 142 V HN 0.441 nan 8.190 nan 0.000 0.447 143 A N -0.448 122.373 122.820 0.001 0.000 1.978 143 A HA -0.274 4.046 4.320 0.001 0.000 0.220 143 A C 2.358 179.944 177.584 0.003 0.000 1.170 143 A CA 2.150 54.199 52.037 0.020 0.000 0.636 143 A CB -0.537 18.449 19.000 -0.023 0.000 0.810 143 A HN 0.492 nan 8.150 nan 0.000 0.448 144 R N -1.634 118.774 120.500 -0.153 0.000 2.090 144 R HA -0.086 4.254 4.340 0.001 0.000 0.228 144 R C 2.171 178.448 176.300 -0.038 0.000 1.110 144 R CA 1.250 57.245 56.100 -0.174 0.000 0.973 144 R CB -0.307 29.779 30.300 -0.357 0.000 0.869 144 R HN 0.642 nan 8.270 nan 0.000 0.440 145 H N -0.884 118.185 119.070 -0.002 0.000 2.290 145 H HA -0.168 4.388 4.556 0.001 0.000 0.298 145 H C 1.810 177.089 175.328 -0.081 0.000 1.087 145 H CA 1.738 57.754 56.048 -0.054 0.000 1.291 145 H CB -0.639 29.069 29.762 -0.089 0.000 1.369 145 H HN 0.252 nan 8.280 nan 0.000 0.492 146 Y N 0.502 120.859 120.300 0.095 0.000 2.145 146 Y HA -0.224 4.327 4.550 0.001 0.000 0.286 146 Y C 3.140 179.058 175.900 0.030 0.000 1.145 146 Y CA 1.603 59.734 58.100 0.052 0.000 1.148 146 Y CB -0.620 37.865 38.460 0.042 0.000 0.981 146 Y HN 0.108 nan 8.280 nan 0.000 0.507 147 S N 0.165 115.961 115.700 0.161 0.000 2.365 147 S HA -0.222 4.248 4.470 0.001 0.000 0.225 147 S C 1.993 176.621 174.600 0.047 0.000 1.039 147 S CA 1.541 59.787 58.200 0.078 0.000 1.033 147 S CB -0.208 63.010 63.200 0.031 0.000 0.887 147 S HN 0.425 nan 8.310 nan 0.000 0.447 148 R N 0.399 120.921 120.500 0.037 0.000 2.276 148 R HA 0.176 4.516 4.340 0.001 0.000 0.203 148 R C 1.784 178.090 176.300 0.011 0.000 1.017 148 R CA 0.792 56.906 56.100 0.023 0.000 1.010 148 R CB -0.186 30.130 30.300 0.027 0.000 0.900 148 R HN 0.403 nan 8.270 nan 0.000 0.469 149 A N 1.208 124.030 122.820 0.004 0.000 2.387 149 A HA 0.104 4.425 4.320 0.001 0.000 0.234 149 A C 0.214 177.802 177.584 0.008 0.000 1.253 149 A CA -0.256 51.769 52.037 -0.020 0.000 0.894 149 A CB 0.075 19.026 19.000 -0.082 0.000 0.963 149 A HN 0.201 nan 8.150 nan 0.000 0.508 150 K N -0.045 120.373 120.400 0.031 0.000 3.035 150 K HA -0.194 4.127 4.320 0.001 0.000 0.262 150 K C -0.455 176.183 176.600 0.063 0.000 1.024 150 K CA 1.230 57.542 56.287 0.042 0.000 0.748 150 K CB -1.559 30.957 32.500 0.027 0.000 1.247 150 K HN 0.834 nan 8.250 nan 0.000 0.482 151 Q N -0.221 119.640 119.800 0.102 0.000 2.445 151 Q HA 0.519 4.860 4.340 0.001 0.000 0.281 151 Q C 0.131 176.266 176.000 0.225 0.000 1.101 151 Q CA -0.865 55.034 55.803 0.161 0.000 0.833 151 Q CB 1.801 30.658 28.738 0.198 0.000 1.416 151 Q HN 0.204 nan 8.270 nan 0.000 0.451 152 T N -1.787 112.883 114.554 0.193 0.000 2.918 152 T HA 0.463 4.813 4.350 0.001 0.000 0.286 152 T C -0.101 174.597 174.700 -0.004 0.000 1.026 152 T CA -0.944 61.222 62.100 0.110 0.000 1.031 152 T CB 1.095 69.998 68.868 0.058 0.000 1.046 152 T HN 0.439 nan 8.240 nan 0.000 0.479 153 L N 3.246 124.302 121.223 -0.278 0.000 2.559 153 L HA 0.285 4.625 4.340 0.001 0.000 0.274 153 L C -2.298 174.465 176.870 -0.177 0.000 1.205 153 L CA -1.188 53.304 54.840 -0.581 0.000 0.907 153 L CB -0.468 41.325 42.059 -0.444 0.000 1.153 153 L HN 0.487 nan 8.230 nan 0.000 0.490 154 P HA -0.067 nan 4.420 nan 0.000 0.263 154 P C 0.885 178.178 177.300 -0.011 0.000 1.175 154 P CA -0.089 63.029 63.100 0.029 0.000 0.761 154 P CB 0.509 32.276 31.700 0.113 0.000 0.794 155 V N 3.716 123.616 119.914 -0.023 0.000 2.469 155 V HA -0.241 3.879 4.120 0.001 0.000 0.251 155 V C 2.089 178.121 176.094 -0.104 0.000 1.064 155 V CA 1.608 63.903 62.300 -0.009 0.000 1.066 155 V CB -1.002 30.838 31.823 0.028 0.000 0.667 155 V HN 0.588 nan 8.190 nan 0.000 0.461 156 I N -0.481 119.966 120.570 -0.205 0.000 2.264 156 I HA -0.255 3.915 4.170 0.001 0.000 0.248 156 I C 2.186 178.057 176.117 -0.409 0.000 1.111 156 I CA 1.844 62.946 61.300 -0.330 0.000 1.382 156 I CB -0.387 37.374 38.000 -0.398 0.000 1.060 156 I HN 0.319 nan 8.210 nan 0.000 0.418 157 Y N -0.434 119.675 120.300 -0.318 0.000 2.242 157 Y HA -0.129 4.422 4.550 0.001 0.000 0.291 157 Y C 2.528 178.085 175.900 -0.571 0.000 1.137 157 Y CA 1.509 59.219 58.100 -0.649 0.000 1.181 157 Y CB -1.088 36.973 38.460 -0.666 0.000 0.989 157 Y HN 0.002 nan 8.280 nan 0.000 0.527 158 V N 0.237 120.109 119.914 -0.070 0.000 2.295 158 V HA -0.321 3.800 4.120 0.001 0.000 0.246 158 V C 2.168 178.402 176.094 0.234 0.000 1.049 158 V CA 1.977 64.349 62.300 0.120 0.000 1.024 158 V CB -0.624 31.321 31.823 0.203 0.000 0.648 158 V HN 0.337 nan 8.190 nan 0.000 0.447 159 K N -0.084 120.353 120.400 0.061 0.000 2.009 159 K HA -0.172 4.149 4.320 0.001 0.000 0.210 159 K C 2.164 178.907 176.600 0.238 0.000 1.049 159 K CA 1.655 57.986 56.287 0.073 0.000 0.929 159 K CB -0.461 31.859 32.500 -0.300 0.000 0.714 159 K HN 0.304 nan 8.250 nan 0.000 0.440 160 L N -0.119 121.101 121.223 -0.005 0.000 2.012 160 L HA -0.233 4.107 4.340 0.001 0.000 0.210 160 L C 2.509 179.501 176.870 0.204 0.000 1.073 160 L CA 1.276 56.120 54.840 0.007 0.000 0.748 160 L CB -0.444 41.544 42.059 -0.118 0.000 0.891 160 L HN 0.205 nan 8.230 nan 0.000 0.431 161 Y N -1.570 118.807 120.300 0.127 0.000 2.220 161 Y HA -0.139 4.412 4.550 0.001 0.000 0.291 161 Y C 2.551 178.473 175.900 0.036 0.000 1.129 161 Y CA 0.584 58.725 58.100 0.068 0.000 1.161 161 Y CB -0.592 37.902 38.460 0.056 0.000 0.997 161 Y HN 0.107 nan 8.280 nan 0.000 0.522 162 M N -1.408 118.376 119.600 0.306 0.000 2.132 162 M HA -0.214 4.267 4.480 0.001 0.000 0.263 162 M C 2.170 178.534 176.300 0.106 0.000 1.065 162 M CA 1.254 56.679 55.300 0.208 0.000 1.122 162 M CB -1.612 31.311 32.600 0.538 0.000 1.365 162 M HN 0.364 nan 8.290 nan 0.000 0.411 163 Y N 1.454 121.683 120.300 -0.119 0.000 2.145 163 Y HA -0.264 4.287 4.550 0.001 0.000 0.286 163 Y C 2.346 178.127 175.900 -0.198 0.000 1.145 163 Y CA 2.005 59.766 58.100 -0.566 0.000 1.148 163 Y CB -0.256 37.771 38.460 -0.723 0.000 0.981 163 Y HN 0.323 nan 8.280 nan 0.000 0.507 164 Q N -0.659 119.152 119.800 0.019 0.000 2.230 164 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 164 Q C 2.101 178.025 176.000 -0.127 0.000 0.963 164 Q CA 1.100 56.879 55.803 -0.040 0.000 0.866 164 Q CB -0.182 28.590 28.738 0.056 0.000 0.931 164 Q HN 0.488 nan 8.270 nan 0.000 0.452 165 L N -0.172 120.944 121.223 -0.178 0.000 2.017 165 L HA -0.137 4.203 4.340 0.001 0.000 0.208 165 L C 1.722 178.406 176.870 -0.309 0.000 1.073 165 L CA 1.803 56.468 54.840 -0.292 0.000 0.745 165 L CB -0.639 41.166 42.059 -0.424 0.000 0.894 165 L HN 0.069 nan 8.230 nan 0.000 0.432 166 F N 0.230 120.080 119.950 -0.167 0.000 2.171 166 F HA -0.145 4.383 4.527 0.001 0.000 0.300 166 F C 2.676 178.347 175.800 -0.214 0.000 1.090 166 F CA 1.332 59.225 58.000 -0.177 0.000 1.293 166 F CB -0.744 38.151 39.000 -0.175 0.000 1.013 166 F HN 0.080 nan 8.300 nan 0.000 0.486 167 R N 0.176 120.595 120.500 -0.134 0.000 2.080 167 R HA -0.177 4.163 4.340 0.001 0.000 0.236 167 R C 2.492 178.688 176.300 -0.173 0.000 1.137 167 R CA 1.961 57.984 56.100 -0.128 0.000 0.943 167 R CB -0.949 29.243 30.300 -0.180 0.000 0.846 167 R HN 0.400 nan 8.270 nan 0.000 0.431 168 S N 0.873 116.449 115.700 -0.207 0.000 2.399 168 S HA -0.104 4.367 4.470 0.001 0.000 0.231 168 S C 2.095 176.606 174.600 -0.147 0.000 1.022 168 S CA 0.953 58.994 58.200 -0.266 0.000 0.983 168 S CB -0.426 62.694 63.200 -0.133 0.000 0.803 168 S HN 0.227 nan 8.310 nan 0.000 0.480 169 L N 1.173 122.296 121.223 -0.166 0.000 2.072 169 L HA 0.066 4.406 4.340 0.001 0.000 0.205 169 L C 3.227 179.914 176.870 -0.305 0.000 1.079 169 L CA 0.989 55.636 54.840 -0.320 0.000 0.752 169 L CB -0.936 40.952 42.059 -0.286 0.000 0.906 169 L HN 0.444 nan 8.230 nan 0.000 0.436 170 A N -0.383 122.397 122.820 -0.067 0.000 1.917 170 A HA -0.311 4.010 4.320 0.001 0.000 0.219 170 A C 2.200 179.836 177.584 0.087 0.000 1.182 170 A CA 1.849 53.915 52.037 0.049 0.000 0.633 170 A CB -0.960 18.112 19.000 0.120 0.000 0.819 170 A HN 0.487 nan 8.150 nan 0.000 0.448 171 Y N 1.086 121.337 120.300 -0.081 0.000 2.114 171 Y HA -0.200 4.350 4.550 0.001 0.000 0.284 171 Y C 2.188 178.175 175.900 0.146 0.000 1.143 171 Y CA 2.176 60.262 58.100 -0.024 0.000 1.135 171 Y CB -0.284 38.006 38.460 -0.284 0.000 0.980 171 Y HN 0.409 nan 8.280 nan 0.000 0.499 172 I N -2.309 118.331 120.570 0.117 0.000 2.315 172 I HA -0.248 3.923 4.170 0.001 0.000 0.248 172 I C 1.920 178.199 176.117 0.270 0.000 1.117 172 I CA 1.888 63.295 61.300 0.177 0.000 1.404 172 I CB -0.971 37.202 38.000 0.287 0.000 1.071 172 I HN 0.228 nan 8.210 nan 0.000 0.419 173 H N 1.228 120.369 119.070 0.118 0.000 2.491 173 H HA -0.087 4.470 4.556 0.001 0.000 0.290 173 H C 2.538 177.888 175.328 0.037 0.000 1.050 173 H CA 1.001 57.104 56.048 0.092 0.000 1.309 173 H CB 0.075 29.893 29.762 0.093 0.000 1.392 173 H HN 0.589 nan 8.280 nan 0.000 0.554 174 S N 0.402 116.153 115.700 0.084 0.000 2.453 174 S HA -0.113 4.358 4.470 0.001 0.000 0.231 174 S C 1.417 175.871 174.600 -0.244 0.000 1.005 174 S CA 0.613 58.750 58.200 -0.104 0.000 0.949 174 S CB -0.434 62.644 63.200 -0.203 0.000 0.774 174 S HN 0.265 nan 8.310 nan 0.000 0.510 175 F N 2.082 121.975 119.950 -0.094 0.000 2.797 175 F HA 0.376 4.904 4.527 0.001 0.000 0.302 175 F C 1.949 177.733 175.800 -0.026 0.000 1.130 175 F CA 0.161 58.111 58.000 -0.082 0.000 1.387 175 F CB -0.270 38.653 39.000 -0.129 0.000 1.107 175 F HN 0.388 nan 8.300 nan 0.000 0.577 176 G N 1.376 110.261 108.800 0.142 0.000 2.168 176 G HA2 -0.335 3.625 3.960 0.001 0.000 0.257 176 G HA3 -0.335 3.625 3.960 0.001 0.000 0.257 176 G C 0.198 175.172 174.900 0.124 0.000 0.997 176 G CA -0.040 45.120 45.100 0.100 0.000 0.708 176 G HN 0.348 nan 8.290 nan 0.000 0.520 177 I N 0.401 121.092 120.570 0.202 0.000 2.325 177 I HA 0.367 4.537 4.170 0.001 0.000 0.291 177 I C 0.858 177.152 176.117 0.295 0.000 1.019 177 I CA -0.704 60.718 61.300 0.204 0.000 1.302 177 I CB 1.340 39.454 38.000 0.189 0.000 1.401 177 I HN 0.205 nan 8.210 nan 0.000 0.485 178 C N 6.767 126.193 119.300 0.210 0.000 2.319 178 C HA 0.250 4.711 4.460 0.001 0.000 0.335 178 C C 1.814 176.933 174.990 0.214 0.000 1.274 178 C CA -0.397 58.764 59.018 0.238 0.000 1.806 178 C CB 0.269 28.096 27.740 0.144 0.000 2.329 178 C HN 0.881 nan 8.230 nan 0.000 0.524 179 H N 3.979 123.128 119.070 0.130 0.000 2.357 179 H HA -0.002 4.554 4.556 0.001 0.000 0.301 179 H C 1.270 176.570 175.328 -0.046 0.000 1.082 179 H CA 2.117 58.129 56.048 -0.060 0.000 1.342 179 H CB 0.098 29.734 29.762 -0.209 0.000 1.389 179 H HN 0.887 nan 8.280 nan 0.000 0.511 180 R N -0.264 120.305 120.500 0.116 0.000 3.963 180 R HA -0.173 4.167 4.340 0.001 0.000 0.394 180 R C -0.657 175.680 176.300 0.061 0.000 1.131 180 R CA 1.052 57.185 56.100 0.054 0.000 1.059 180 R CB -1.779 28.528 30.300 0.011 0.000 1.614 180 R HN 0.340 nan 8.270 nan 0.000 0.546 181 D N 0.191 120.715 120.400 0.207 0.000 3.453 181 D HA 0.175 4.815 4.640 0.001 0.000 0.312 181 D C -0.495 175.917 176.300 0.186 0.000 1.349 181 D CA -0.305 53.800 54.000 0.175 0.000 0.739 181 D CB 0.312 41.156 40.800 0.074 0.000 1.312 181 D HN 0.025 nan 8.370 nan 0.000 0.628 182 I N 2.549 123.172 120.570 0.088 0.000 2.517 182 I HA 0.163 4.334 4.170 0.001 0.000 0.285 182 I C 0.667 176.657 176.117 -0.212 0.000 1.106 182 I CA 0.517 61.726 61.300 -0.152 0.000 1.402 182 I CB -0.102 37.829 38.000 -0.115 0.000 1.399 182 I HN 0.240 nan 8.210 nan 0.000 0.535 183 K N 6.176 126.364 120.400 -0.354 0.000 2.597 183 K HA 0.466 4.786 4.320 0.001 0.000 0.282 183 K C -2.945 173.402 176.600 -0.422 0.000 0.975 183 K CA -1.329 54.569 56.287 -0.648 0.000 0.867 183 K CB 1.348 33.514 32.500 -0.557 0.000 1.465 183 K HN -0.103 nan 8.250 nan 0.000 0.417 184 P HA -0.203 nan 4.420 nan 0.000 0.216 184 P C 0.898 178.152 177.300 -0.075 0.000 1.150 184 P CA 1.468 64.492 63.100 -0.127 0.000 0.843 184 P CB 0.159 31.897 31.700 0.062 0.000 0.787 185 Q N -1.394 118.343 119.800 -0.105 0.000 2.291 185 Q HA -0.111 4.230 4.340 0.001 0.000 0.206 185 Q C 0.954 176.854 176.000 -0.166 0.000 0.976 185 Q CA 0.882 56.587 55.803 -0.164 0.000 0.875 185 Q CB -0.424 28.137 28.738 -0.296 0.000 0.927 185 Q HN 0.283 nan 8.270 nan 0.000 0.450 186 N N -0.220 118.369 118.700 -0.185 0.000 2.268 186 N HA 0.126 4.866 4.740 0.001 0.000 0.204 186 N C -0.817 174.559 175.510 -0.224 0.000 1.124 186 N CA 0.286 53.219 53.050 -0.195 0.000 0.838 186 N CB 0.623 38.999 38.487 -0.186 0.000 0.994 186 N HN 0.148 nan 8.380 nan 0.000 0.489 187 L N 1.555 122.652 121.223 -0.210 0.000 2.301 187 L HA 0.444 4.785 4.340 0.001 0.000 0.278 187 L C -0.253 176.485 176.870 -0.220 0.000 1.022 187 L CA -0.444 54.263 54.840 -0.222 0.000 0.854 187 L CB 1.075 42.995 42.059 -0.230 0.000 1.226 187 L HN -0.229 nan 8.230 nan 0.000 0.429 188 L N 4.364 125.460 121.223 -0.211 0.000 2.375 188 L HA 0.580 4.921 4.340 0.001 0.000 0.271 188 L C -0.306 176.415 176.870 -0.247 0.000 1.107 188 L CA -0.441 54.268 54.840 -0.219 0.000 0.806 188 L CB 1.248 43.181 42.059 -0.210 0.000 1.146 188 L HN 0.465 nan 8.230 nan 0.000 0.447 189 L N 1.695 122.768 121.223 -0.249 0.000 2.388 189 L HA 0.446 4.786 4.340 0.001 0.000 0.264 189 L C -0.730 176.044 176.870 -0.160 0.000 0.998 189 L CA -0.608 54.077 54.840 -0.259 0.000 0.817 189 L CB 2.558 44.391 42.059 -0.377 0.000 1.338 189 L HN 0.547 nan 8.230 nan 0.000 0.414 190 D N 3.664 124.007 120.400 -0.096 0.000 2.329 190 D HA 0.223 4.863 4.640 0.001 0.000 0.232 190 D C -1.816 174.496 176.300 0.020 0.000 1.088 190 D CA -1.621 52.357 54.000 -0.037 0.000 0.835 190 D CB 2.369 43.158 40.800 -0.017 0.000 1.078 190 D HN 0.252 nan 8.370 nan 0.000 0.495 191 P HA -0.079 nan 4.420 nan 0.000 0.221 191 P C 0.538 177.892 177.300 0.089 0.000 1.150 191 P CA 0.739 63.874 63.100 0.058 0.000 0.800 191 P CB 0.706 32.431 31.700 0.041 0.000 0.787 192 D N -0.386 120.056 120.400 0.071 0.000 2.183 192 D HA -0.060 4.580 4.640 0.001 0.000 0.205 192 D C 1.864 178.213 176.300 0.081 0.000 0.962 192 D CA 1.908 55.952 54.000 0.073 0.000 0.849 192 D CB -0.562 40.269 40.800 0.052 0.000 0.978 192 D HN 0.314 nan 8.370 nan 0.000 0.488 193 T N -2.545 112.053 114.554 0.074 0.000 3.022 193 T HA 0.468 4.818 4.350 0.001 0.000 0.250 193 T C 1.333 176.092 174.700 0.099 0.000 1.060 193 T CA 0.644 62.782 62.100 0.064 0.000 1.013 193 T CB 0.547 69.435 68.868 0.033 0.000 0.982 193 T HN 0.150 nan 8.240 nan 0.000 0.508 194 A N 0.333 123.252 122.820 0.164 0.000 2.847 194 A HA -0.108 4.213 4.320 0.001 0.000 0.263 194 A C 0.462 178.185 177.584 0.230 0.000 1.391 194 A CA 0.652 52.867 52.037 0.297 0.000 0.866 194 A CB -2.679 16.506 19.000 0.309 0.000 1.057 194 A HN 0.610 nan 8.150 nan 0.000 0.673 195 V N -0.007 119.965 119.914 0.096 0.000 2.637 195 V HA 0.427 4.548 4.120 0.001 0.000 0.296 195 V C 0.588 176.671 176.094 -0.018 0.000 1.046 195 V CA 0.849 63.167 62.300 0.030 0.000 1.066 195 V CB 1.474 33.287 31.823 -0.016 0.000 0.968 195 V HN 0.664 nan 8.190 nan 0.000 0.483 196 L N 6.238 127.442 121.223 -0.032 0.000 2.322 196 L HA 0.611 4.951 4.340 0.001 0.000 0.281 196 L C -0.372 176.439 176.870 -0.098 0.000 1.014 196 L CA -0.367 54.400 54.840 -0.121 0.000 0.815 196 L CB 1.248 43.234 42.059 -0.121 0.000 1.247 196 L HN 0.565 nan 8.230 nan 0.000 0.421 197 K N 5.007 125.334 120.400 -0.121 0.000 2.397 197 K HA 0.395 4.715 4.320 0.001 0.000 0.253 197 K C -1.287 175.254 176.600 -0.099 0.000 0.932 197 K CA -0.910 55.326 56.287 -0.084 0.000 0.795 197 K CB 2.373 34.833 32.500 -0.068 0.000 1.159 197 K HN 0.415 nan 8.250 nan 0.000 0.424 198 L N 4.086 125.269 121.223 -0.067 0.000 2.416 198 L HA 0.194 4.534 4.340 0.001 0.000 0.272 198 L C -0.251 176.646 176.870 0.045 0.000 1.161 198 L CA 0.251 55.035 54.840 -0.093 0.000 0.845 198 L CB 0.060 42.053 42.059 -0.109 0.000 1.119 198 L HN 0.911 nan 8.230 nan 0.000 0.464 199 C N 1.848 121.132 119.300 -0.028 0.000 3.235 199 C HA 0.684 5.144 4.460 0.001 0.000 0.351 199 C C -0.161 174.870 174.990 0.069 0.000 1.520 199 C CA -0.811 58.255 59.018 0.079 0.000 1.474 199 C CB 1.274 28.987 27.740 -0.044 0.000 2.019 199 C HN 0.929 nan 8.230 nan 0.000 0.446 200 D N -0.328 120.123 120.400 0.084 0.000 3.908 200 D HA -0.169 4.472 4.640 0.001 0.000 0.237 200 D C -0.546 175.709 176.300 -0.075 0.000 1.091 200 D CA 0.502 54.521 54.000 0.031 0.000 1.147 200 D CB -0.904 39.874 40.800 -0.036 0.000 0.857 200 D HN 0.607 nan 8.370 nan 0.000 0.410 201 F N 0.345 120.266 119.950 -0.049 0.000 2.660 201 F HA 0.324 4.852 4.527 0.001 0.000 0.297 201 F C 2.248 177.964 175.800 -0.140 0.000 1.132 201 F CA 0.297 58.212 58.000 -0.141 0.000 1.372 201 F CB 0.555 39.519 39.000 -0.060 0.000 1.003 201 F HN 0.381 nan 8.300 nan 0.000 0.524 202 G N -0.925 107.868 108.800 -0.012 0.000 2.509 202 G HA2 -0.163 3.797 3.960 0.001 0.000 0.218 202 G HA3 -0.163 3.797 3.960 0.001 0.000 0.218 202 G C 1.652 176.530 174.900 -0.036 0.000 1.124 202 G CA 0.950 46.056 45.100 0.009 0.000 0.776 202 G HN 0.336 nan 8.290 nan 0.000 0.547 203 S N -0.296 115.326 115.700 -0.131 0.000 2.505 203 S HA 0.518 4.989 4.470 0.001 0.000 0.216 203 S C 1.365 175.894 174.600 -0.118 0.000 1.018 203 S CA 0.063 58.195 58.200 -0.113 0.000 0.911 203 S CB 0.416 63.531 63.200 -0.141 0.000 0.818 203 S HN 0.595 nan 8.310 nan 0.000 0.497 204 A N 2.166 124.886 122.820 -0.166 0.000 2.466 204 A HA 0.488 4.808 4.320 0.001 0.000 0.238 204 A C 0.201 177.795 177.584 0.017 0.000 1.074 204 A CA 0.354 52.350 52.037 -0.069 0.000 0.774 204 A CB 0.146 19.193 19.000 0.078 0.000 1.015 204 A HN 0.340 nan 8.150 nan 0.000 0.498 205 K N 1.107 121.536 120.400 0.048 0.000 2.569 205 K HA 0.211 4.531 4.320 0.001 0.000 0.259 205 K C -0.855 175.771 176.600 0.045 0.000 0.932 205 K CA -0.446 55.860 56.287 0.031 0.000 0.833 205 K CB 1.236 33.741 32.500 0.008 0.000 1.340 205 K HN 0.838 nan 8.250 nan 0.000 0.429 206 Q N 5.180 124.997 119.800 0.028 0.000 2.262 206 Q HA 0.111 4.452 4.340 0.001 0.000 0.272 206 Q C -0.908 175.092 176.000 -0.000 0.000 1.076 206 Q CA -0.030 55.791 55.803 0.030 0.000 0.905 206 Q CB 0.457 29.210 28.738 0.025 0.000 1.182 206 Q HN 0.519 nan 8.270 nan 0.000 0.390 207 L N 5.161 126.382 121.223 -0.004 0.000 2.260 207 L HA 0.321 4.662 4.340 0.001 0.000 0.289 207 L C -0.587 176.252 176.870 -0.050 0.000 1.057 207 L CA -0.710 54.100 54.840 -0.049 0.000 0.811 207 L CB 1.182 43.205 42.059 -0.060 0.000 1.184 207 L HN 0.412 nan 8.230 nan 0.000 0.429 208 V N 4.485 124.359 119.914 -0.065 0.000 2.370 208 V HA 0.299 4.419 4.120 0.001 0.000 0.283 208 V C 0.591 176.643 176.094 -0.071 0.000 1.023 208 V CA -0.778 61.489 62.300 -0.054 0.000 0.857 208 V CB 1.475 33.273 31.823 -0.042 0.000 0.985 208 V HN 0.713 nan 8.190 nan 0.000 0.443 209 R N 2.984 123.449 120.500 -0.058 0.000 2.523 209 R HA 0.193 4.533 4.340 0.001 0.000 0.281 209 R C 1.430 177.696 176.300 -0.057 0.000 0.969 209 R CA 1.490 57.555 56.100 -0.059 0.000 1.093 209 R CB -0.042 30.233 30.300 -0.041 0.000 0.917 209 R HN 1.182 nan 8.270 nan 0.000 0.408 210 G N 2.944 111.705 108.800 -0.065 0.000 2.234 210 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 210 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 210 G C -0.075 174.787 174.900 -0.064 0.000 0.987 210 G CA 0.406 45.472 45.100 -0.056 0.000 0.625 210 G HN 0.637 nan 8.290 nan 0.000 0.532 211 E N 1.723 121.876 120.200 -0.078 0.000 2.200 211 E HA 0.443 4.794 4.350 0.001 0.000 0.283 211 E C -2.319 174.209 176.600 -0.119 0.000 1.015 211 E CA -1.865 54.486 56.400 -0.081 0.000 0.819 211 E CB 1.292 30.949 29.700 -0.071 0.000 1.081 211 E HN 0.194 nan 8.360 nan 0.000 0.397 212 P HA 0.079 nan 4.420 nan 0.000 0.271 212 P C -1.065 176.132 177.300 -0.171 0.000 1.218 212 P CA -0.232 62.789 63.100 -0.133 0.000 0.780 212 P CB 0.668 32.319 31.700 -0.082 0.000 0.901 213 N N 0.507 119.060 118.700 -0.245 0.000 2.238 213 N HA 0.262 5.003 4.740 0.001 0.000 0.302 213 N C -0.683 174.752 175.510 -0.124 0.000 1.072 213 N CA -0.695 52.213 53.050 -0.237 0.000 0.792 213 N CB 1.943 40.149 38.487 -0.469 0.000 1.425 213 N HN 0.193 nan 8.380 nan 0.000 0.478 214 V N 0.312 120.124 119.914 -0.170 0.000 2.720 214 V HA -0.023 4.098 4.120 0.001 0.000 0.307 214 V C 1.507 177.492 176.094 -0.181 0.000 1.071 214 V CA 0.247 62.323 62.300 -0.374 0.000 1.199 214 V CB 0.404 31.666 31.823 -0.934 0.000 0.900 214 V HN 0.856 nan 8.190 nan 0.000 0.494 215 S N 3.231 118.841 115.700 -0.150 0.000 2.489 215 S HA -0.071 4.399 4.470 0.001 0.000 0.228 215 S C 1.166 175.725 174.600 -0.068 0.000 0.995 215 S CA 0.796 58.986 58.200 -0.015 0.000 0.934 215 S CB -0.684 62.542 63.200 0.044 0.000 0.771 215 S HN 1.251 nan 8.310 nan 0.000 0.522 216 Y N 1.995 122.308 120.300 0.021 0.000 2.547 216 Y HA 0.612 5.162 4.550 0.001 0.000 0.325 216 Y C 0.061 175.950 175.900 -0.018 0.000 1.165 216 Y CA -2.631 55.465 58.100 -0.006 0.000 1.300 216 Y CB -1.639 36.821 38.460 0.001 0.000 1.126 216 Y HN 0.272 nan 8.280 nan 0.000 0.513 217 I N -2.671 117.924 120.570 0.041 0.000 2.918 217 I HA 0.683 4.853 4.170 0.001 0.000 0.316 217 I C 0.406 176.524 176.117 0.002 0.000 1.001 217 I CA -1.699 59.618 61.300 0.029 0.000 1.142 217 I CB 0.729 38.712 38.000 -0.027 0.000 1.356 217 I HN 0.129 nan 8.210 nan 0.000 0.524 218 C N 1.004 120.321 119.300 0.029 0.000 0.168 218 C HA -0.027 4.434 4.460 0.001 0.000 0.017 218 C C 0.288 175.331 174.990 0.089 0.000 0.171 218 C CA -0.268 58.789 59.018 0.065 0.000 0.499 218 C CB -1.833 25.932 27.740 0.042 0.000 3.212 218 C HN 1.068 nan 8.230 nan 0.000 1.118 219 S N 2.783 118.572 115.700 0.149 0.000 2.565 219 S HA 0.590 5.061 4.470 0.001 0.000 0.290 219 S C -0.025 174.659 174.600 0.140 0.000 1.150 219 S CA -0.636 57.644 58.200 0.134 0.000 1.058 219 S CB 1.413 64.705 63.200 0.154 0.000 1.032 219 S HN 0.856 nan 8.310 nan 0.000 0.510 220 R N 1.269 121.760 120.500 -0.014 0.000 2.478 220 R HA -0.128 4.212 4.340 0.001 0.000 0.281 220 R C -0.267 175.857 176.300 -0.294 0.000 0.939 220 R CA 1.449 57.445 56.100 -0.172 0.000 1.120 220 R CB -0.428 29.653 30.300 -0.365 0.000 0.885 220 R HN 0.985 nan 8.270 nan 0.000 0.415 221 Y N 0.488 120.702 120.300 -0.142 0.000 2.977 221 Y HA -0.420 4.130 4.550 0.001 0.000 0.457 221 Y C 0.502 176.125 175.900 -0.463 0.000 1.381 221 Y CA 0.926 58.775 58.100 -0.419 0.000 2.219 221 Y CB -1.487 36.463 38.460 -0.850 0.000 0.937 221 Y HN 0.657 nan 8.280 nan 0.000 0.476 222 Y N 0.884 121.399 120.300 0.359 0.000 2.458 222 Y HA 0.280 4.831 4.550 0.001 0.000 0.256 222 Y C 0.851 176.992 175.900 0.402 0.000 1.159 222 Y CA -0.418 57.893 58.100 0.352 0.000 1.261 222 Y CB 0.257 38.854 38.460 0.227 0.000 1.119 222 Y HN -0.093 nan 8.280 nan 0.000 0.524 223 R N 1.287 121.996 120.500 0.348 0.000 2.298 223 R HA 0.529 4.870 4.340 0.001 0.000 0.310 223 R C 0.319 176.591 176.300 -0.046 0.000 1.068 223 R CA -0.333 55.861 56.100 0.156 0.000 0.957 223 R CB 0.745 31.072 30.300 0.044 0.000 1.003 223 R HN 0.128 nan 8.270 nan 0.000 0.454 224 A N 5.429 128.057 122.820 -0.321 0.000 2.483 224 A HA 0.130 4.450 4.320 0.001 0.000 0.238 224 A C -1.281 175.891 177.584 -0.687 0.000 1.070 224 A CA -1.188 50.225 52.037 -1.040 0.000 0.770 224 A CB 0.001 18.684 19.000 -0.528 0.000 1.008 224 A HN 0.559 nan 8.150 nan 0.000 0.497 225 P HA -0.233 nan 4.420 nan 0.000 0.216 225 P C 1.195 178.463 177.300 -0.054 0.000 1.150 225 P CA 1.689 64.609 63.100 -0.299 0.000 0.837 225 P CB -0.028 31.538 31.700 -0.222 0.000 0.786 226 E N 0.726 120.826 120.200 -0.168 0.000 2.160 226 E HA -0.164 4.187 4.350 0.001 0.000 0.195 226 E C 2.041 178.617 176.600 -0.040 0.000 0.991 226 E CA 1.119 57.471 56.400 -0.079 0.000 0.810 226 E CB -1.278 28.373 29.700 -0.082 0.000 0.742 226 E HN 0.300 nan 8.360 nan 0.000 0.466 227 L N 0.358 121.504 121.223 -0.129 0.000 2.109 227 L HA -0.031 4.309 4.340 0.001 0.000 0.207 227 L C 2.786 179.610 176.870 -0.078 0.000 1.086 227 L CA 0.687 55.446 54.840 -0.135 0.000 0.760 227 L CB -0.376 41.552 42.059 -0.219 0.000 0.910 227 L HN 0.029 nan 8.230 nan 0.000 0.437 228 I N -0.699 119.821 120.570 -0.084 0.000 2.226 228 I HA -0.296 3.874 4.170 0.001 0.000 0.245 228 I C 2.078 178.074 176.117 -0.202 0.000 1.100 228 I CA 1.568 62.793 61.300 -0.125 0.000 1.374 228 I CB -0.265 37.644 38.000 -0.152 0.000 1.057 228 I HN 0.091 nan 8.210 nan 0.000 0.413 229 F N 0.863 120.677 119.950 -0.226 0.000 2.699 229 F HA 0.051 4.579 4.527 0.001 0.000 0.298 229 F C 1.860 177.464 175.800 -0.327 0.000 1.154 229 F CA 0.976 58.736 58.000 -0.400 0.000 1.457 229 F CB -0.236 38.489 39.000 -0.459 0.000 1.106 229 F HN 0.233 nan 8.300 nan 0.000 0.585 230 G N 0.101 108.890 108.800 -0.018 0.000 2.131 230 G HA2 -0.131 3.829 3.960 0.001 0.000 0.223 230 G HA3 -0.131 3.829 3.960 0.001 0.000 0.223 230 G C 0.317 175.255 174.900 0.062 0.000 0.990 230 G CA -0.277 44.840 45.100 0.029 0.000 0.671 230 G HN 0.605 nan 8.290 nan 0.000 0.521 231 A N -0.507 122.353 122.820 0.067 0.000 2.531 231 A HA 0.615 4.935 4.320 0.001 0.000 0.236 231 A C 1.287 178.992 177.584 0.202 0.000 1.062 231 A CA 1.715 53.819 52.037 0.111 0.000 0.760 231 A CB 0.479 19.548 19.000 0.115 0.000 0.995 231 A HN 0.802 nan 8.150 nan 0.000 0.501 232 T N -0.174 114.445 114.554 0.109 0.000 3.040 232 T HA 0.100 4.451 4.350 0.001 0.000 0.266 232 T C 0.217 174.816 174.700 -0.169 0.000 1.005 232 T CA 0.616 62.728 62.100 0.021 0.000 0.906 232 T CB -0.113 68.755 68.868 -0.000 0.000 1.082 232 T HN 0.852 nan 8.240 nan 0.000 0.531 233 D N 0.662 120.994 120.400 -0.114 0.000 2.696 233 D HA 0.090 4.730 4.640 0.001 0.000 0.269 233 D C 0.212 176.426 176.300 -0.144 0.000 1.319 233 D CA -0.607 53.287 54.000 -0.176 0.000 0.826 233 D CB -0.933 39.820 40.800 -0.080 0.000 1.086 233 D HN 0.473 nan 8.370 nan 0.000 0.481 234 Y N 0.595 120.870 120.300 -0.043 0.000 2.330 234 Y HA 0.485 5.036 4.550 0.001 0.000 0.341 234 Y C 1.035 176.912 175.900 -0.038 0.000 1.278 234 Y CA -0.824 57.252 58.100 -0.040 0.000 1.453 234 Y CB 0.105 38.541 38.460 -0.040 0.000 1.342 234 Y HN -0.049 nan 8.280 nan 0.000 0.590 235 T N -2.746 111.909 114.554 0.167 0.000 2.844 235 T HA 0.303 4.653 4.350 0.001 0.000 0.274 235 T C 0.787 175.553 174.700 0.109 0.000 0.991 235 T CA -0.436 61.707 62.100 0.070 0.000 0.983 235 T CB 0.956 69.837 68.868 0.021 0.000 1.310 235 T HN 0.633 nan 8.240 nan 0.000 0.596 236 S N 0.757 116.425 115.700 -0.053 0.000 2.500 236 S HA -0.077 4.394 4.470 0.001 0.000 0.239 236 S C 2.147 176.678 174.600 -0.116 0.000 0.989 236 S CA 1.072 59.124 58.200 -0.248 0.000 0.951 236 S CB -0.766 61.963 63.200 -0.784 0.000 0.759 236 S HN 0.889 nan 8.310 nan 0.000 0.523 237 S N 2.192 117.907 115.700 0.025 0.000 2.507 237 S HA -0.077 4.393 4.470 0.001 0.000 0.235 237 S C 1.765 176.491 174.600 0.210 0.000 0.988 237 S CA 0.766 59.051 58.200 0.143 0.000 0.944 237 S CB -0.977 62.301 63.200 0.131 0.000 0.762 237 S HN 0.765 nan 8.310 nan 0.000 0.526 238 I N -0.473 120.196 120.570 0.166 0.000 2.361 238 I HA -0.081 4.089 4.170 0.001 0.000 0.251 238 I C 1.560 177.827 176.117 0.251 0.000 1.133 238 I CA 1.624 63.020 61.300 0.160 0.000 1.413 238 I CB -0.492 37.500 38.000 -0.012 0.000 1.073 238 I HN -0.025 nan 8.210 nan 0.000 0.424 239 D N 1.347 121.904 120.400 0.261 0.000 2.178 239 D HA -0.084 4.556 4.640 0.001 0.000 0.202 239 D C 2.461 178.939 176.300 0.298 0.000 0.974 239 D CA 1.215 55.388 54.000 0.288 0.000 0.841 239 D CB -0.083 40.962 40.800 0.408 0.000 0.953 239 D HN 0.337 nan 8.370 nan 0.000 0.478 240 V N 0.623 120.752 119.914 0.358 0.000 2.453 240 V HA -0.146 3.974 4.120 0.001 0.000 0.247 240 V C 2.124 178.424 176.094 0.343 0.000 1.048 240 V CA 0.947 63.468 62.300 0.369 0.000 1.049 240 V CB -0.364 31.665 31.823 0.343 0.000 0.672 240 V HN 0.388 nan 8.190 nan 0.000 0.457 241 W N 1.183 122.596 121.300 0.189 0.000 2.354 241 W HA -0.209 4.451 4.660 0.001 0.000 0.315 241 W C 2.485 179.133 176.519 0.215 0.000 1.206 241 W CA 2.080 59.538 57.345 0.189 0.000 1.290 241 W CB -0.533 29.022 29.460 0.158 0.000 1.152 241 W HN 0.310 nan 8.180 nan 0.000 0.489 242 S N 1.036 117.011 115.700 0.460 0.000 2.374 242 S HA -0.203 4.268 4.470 0.001 0.000 0.227 242 S C 2.095 176.795 174.600 0.167 0.000 1.037 242 S CA 1.967 60.384 58.200 0.361 0.000 1.024 242 S CB -0.814 62.560 63.200 0.289 0.000 0.861 242 S HN 0.386 nan 8.310 nan 0.000 0.456 243 A N 1.314 124.191 122.820 0.094 0.000 1.930 243 A HA 0.124 4.444 4.320 0.001 0.000 0.217 243 A C 2.337 179.930 177.584 0.016 0.000 1.175 243 A CA 1.607 53.623 52.037 -0.036 0.000 0.627 243 A CB -1.333 17.560 19.000 -0.179 0.000 0.815 243 A HN 0.520 nan 8.150 nan 0.000 0.443 244 G N -0.743 108.086 108.800 0.049 0.000 2.442 244 G HA2 -0.273 3.688 3.960 0.001 0.000 0.219 244 G HA3 -0.273 3.688 3.960 0.001 0.000 0.219 244 G C 1.552 176.388 174.900 -0.108 0.000 1.141 244 G CA 1.351 46.421 45.100 -0.050 0.000 0.763 244 G HN 0.525 nan 8.290 nan 0.000 0.554 245 C N -0.120 119.121 119.300 -0.099 0.000 2.425 245 C HA 0.023 4.483 4.460 0.001 0.000 0.277 245 C C 3.044 178.104 174.990 0.117 0.000 1.280 245 C CA 0.575 59.585 59.018 -0.014 0.000 1.744 245 C CB -0.909 26.946 27.740 0.191 0.000 1.989 245 C HN 0.289 nan 8.230 nan 0.000 0.491 246 V N 1.071 121.070 119.914 0.140 0.000 2.295 246 V HA -0.203 3.918 4.120 0.001 0.000 0.246 246 V C 2.382 178.505 176.094 0.048 0.000 1.049 246 V CA 2.096 64.450 62.300 0.089 0.000 1.024 246 V CB -0.795 31.007 31.823 -0.034 0.000 0.648 246 V HN 0.543 nan 8.190 nan 0.000 0.447 247 L N 1.129 122.363 121.223 0.017 0.000 1.989 247 L HA -0.112 4.229 4.340 0.001 0.000 0.211 247 L C 2.483 179.345 176.870 -0.014 0.000 1.071 247 L CA 2.550 57.391 54.840 0.003 0.000 0.749 247 L CB -1.059 40.990 42.059 -0.016 0.000 0.890 247 L HN 0.203 nan 8.230 nan 0.000 0.431 248 A N -0.682 122.142 122.820 0.007 0.000 1.917 248 A HA -0.331 3.989 4.320 0.001 0.000 0.219 248 A C 2.344 179.997 177.584 0.116 0.000 1.182 248 A CA 2.118 54.243 52.037 0.147 0.000 0.633 248 A CB -0.925 18.110 19.000 0.057 0.000 0.819 248 A HN 0.693 nan 8.150 nan 0.000 0.448 249 E N -0.263 119.962 120.200 0.042 0.000 2.077 249 E HA -0.152 4.199 4.350 0.001 0.000 0.193 249 E C 1.909 178.539 176.600 0.050 0.000 0.989 249 E CA 1.093 57.516 56.400 0.038 0.000 0.800 249 E CB -0.214 29.541 29.700 0.092 0.000 0.746 249 E HN 0.648 nan 8.360 nan 0.000 0.452 250 L N 0.419 121.673 121.223 0.052 0.000 2.141 250 L HA -0.161 4.180 4.340 0.001 0.000 0.209 250 L C 2.425 179.312 176.870 0.029 0.000 1.094 250 L CA 0.686 55.549 54.840 0.039 0.000 0.763 250 L CB -0.253 41.839 42.059 0.055 0.000 0.908 250 L HN 0.263 nan 8.230 nan 0.000 0.437 251 L N -0.904 120.339 121.223 0.034 0.000 2.131 251 L HA -0.137 4.204 4.340 0.001 0.000 0.206 251 L C 2.298 179.247 176.870 0.131 0.000 1.087 251 L CA 0.826 55.684 54.840 0.029 0.000 0.767 251 L CB -0.192 41.792 42.059 -0.125 0.000 0.917 251 L HN 0.235 nan 8.230 nan 0.000 0.441 252 L N -0.836 120.486 121.223 0.164 0.000 2.307 252 L HA 0.130 4.471 4.340 0.001 0.000 0.211 252 L C 1.597 178.497 176.870 0.050 0.000 1.099 252 L CA 0.798 55.708 54.840 0.116 0.000 0.816 252 L CB -0.315 41.767 42.059 0.038 0.000 0.952 252 L HN 0.464 nan 8.230 nan 0.000 0.455 253 G N 0.206 109.030 108.800 0.039 0.000 2.157 253 G HA2 -0.241 3.719 3.960 0.001 0.000 0.248 253 G HA3 -0.241 3.719 3.960 0.001 0.000 0.248 253 G C 0.089 174.989 174.900 0.001 0.000 0.979 253 G CA 0.410 45.527 45.100 0.029 0.000 0.650 253 G HN 0.500 nan 8.290 nan 0.000 0.529 254 Q N -1.701 118.085 119.800 -0.024 0.000 2.702 254 Q HA 0.588 4.928 4.340 0.001 0.000 0.289 254 Q C -3.414 172.513 176.000 -0.122 0.000 0.923 254 Q CA -2.020 53.742 55.803 -0.069 0.000 0.787 254 Q CB 1.210 29.899 28.738 -0.083 0.000 1.476 254 Q HN 0.088 nan 8.270 nan 0.000 0.402 255 P HA 0.087 nan 4.420 nan 0.000 0.266 255 P C 0.034 177.127 177.300 -0.345 0.000 1.195 255 P CA 0.061 62.965 63.100 -0.326 0.000 0.768 255 P CB 0.586 31.844 31.700 -0.738 0.000 0.838 256 I N 1.543 121.865 120.570 -0.413 0.000 2.584 256 I HA -0.018 4.152 4.170 0.001 0.000 0.255 256 I C 0.034 175.812 176.117 -0.566 0.000 1.145 256 I CA 0.945 61.890 61.300 -0.592 0.000 1.462 256 I CB 0.201 37.681 38.000 -0.867 0.000 1.102 256 I HN 0.095 nan 8.210 nan 0.000 0.433 257 F N 2.867 122.733 119.950 -0.140 0.000 2.471 257 F HA 0.455 4.983 4.527 0.001 0.000 0.318 257 F C -2.254 173.482 175.800 -0.107 0.000 1.308 257 F CA -3.476 54.480 58.000 -0.073 0.000 1.162 257 F CB -0.570 38.468 39.000 0.064 0.000 1.383 257 F HN -0.075 nan 8.300 nan 0.000 0.552 258 P HA 0.517 nan 4.420 nan 0.000 0.272 258 P C 0.089 177.469 177.300 0.133 0.000 1.240 258 P CA 0.003 63.002 63.100 -0.168 0.000 0.791 258 P CB 1.776 33.328 31.700 -0.247 0.000 0.978 259 G N 0.448 109.426 108.800 0.297 0.000 2.282 259 G HA2 0.056 4.017 3.960 0.001 0.000 0.274 259 G HA3 0.056 4.017 3.960 0.001 0.000 0.274 259 G C -0.476 174.531 174.900 0.179 0.000 1.718 259 G CA -0.493 44.720 45.100 0.188 0.000 0.927 259 G HN 0.323 nan 8.290 nan 0.000 0.733 260 D N -0.150 120.308 120.400 0.096 0.000 2.354 260 D HA 0.164 4.804 4.640 0.001 0.000 0.209 260 D C 1.602 177.907 176.300 0.007 0.000 1.015 260 D CA 1.298 55.320 54.000 0.036 0.000 0.867 260 D CB 0.730 41.546 40.800 0.027 0.000 0.933 260 D HN 0.689 nan 8.370 nan 0.000 0.520 261 S N -1.696 114.013 115.700 0.014 0.000 2.566 261 S HA 0.571 5.041 4.470 0.001 0.000 0.298 261 S C 1.341 175.934 174.600 -0.011 0.000 1.083 261 S CA -0.395 57.800 58.200 -0.009 0.000 0.978 261 S CB 2.056 65.246 63.200 -0.017 0.000 1.073 261 S HN -0.030 nan 8.310 nan 0.000 0.491 262 G N 0.828 109.605 108.800 -0.037 0.000 2.442 262 G HA2 -0.159 3.801 3.960 0.001 0.000 0.219 262 G HA3 -0.159 3.801 3.960 0.001 0.000 0.219 262 G C 1.295 176.153 174.900 -0.069 0.000 1.141 262 G CA 0.893 45.956 45.100 -0.061 0.000 0.763 262 G HN 0.816 nan 8.290 nan 0.000 0.554 263 V N 1.082 120.954 119.914 -0.070 0.000 2.287 263 V HA -0.184 3.936 4.120 0.001 0.000 0.248 263 V C 2.490 178.573 176.094 -0.019 0.000 1.053 263 V CA 2.917 65.183 62.300 -0.058 0.000 1.027 263 V CB -0.389 31.395 31.823 -0.065 0.000 0.646 263 V HN 0.321 nan 8.190 nan 0.000 0.447 264 D N -0.735 119.663 120.400 -0.003 0.000 2.117 264 D HA -0.192 4.448 4.640 0.001 0.000 0.197 264 D C 2.267 178.590 176.300 0.039 0.000 0.987 264 D CA 1.597 55.609 54.000 0.020 0.000 0.829 264 D CB -0.296 40.523 40.800 0.032 0.000 0.961 264 D HN 0.620 nan 8.370 nan 0.000 0.460 265 Q N 0.102 119.929 119.800 0.046 0.000 2.061 265 Q HA -0.089 4.251 4.340 0.001 0.000 0.204 265 Q C 2.526 178.536 176.000 0.017 0.000 0.984 265 Q CA 0.823 56.668 55.803 0.071 0.000 0.846 265 Q CB -0.179 28.608 28.738 0.082 0.000 0.902 265 Q HN 0.290 nan 8.270 nan 0.000 0.421 266 L N -0.113 121.105 121.223 -0.009 0.000 2.042 266 L HA -0.213 4.127 4.340 0.001 0.000 0.210 266 L C 2.349 179.233 176.870 0.022 0.000 1.076 266 L CA 0.761 55.600 54.840 -0.002 0.000 0.749 266 L CB -0.511 41.554 42.059 0.010 0.000 0.893 266 L HN 0.127 nan 8.230 nan 0.000 0.432 267 V N -0.301 119.632 119.914 0.031 0.000 2.287 267 V HA -0.279 3.842 4.120 0.001 0.000 0.248 267 V C 2.556 178.663 176.094 0.022 0.000 1.053 267 V CA 1.770 64.091 62.300 0.035 0.000 1.027 267 V CB -0.456 31.383 31.823 0.027 0.000 0.646 267 V HN 0.462 nan 8.190 nan 0.000 0.447 268 E N -0.299 119.922 120.200 0.034 0.000 2.106 268 E HA -0.132 4.218 4.350 0.001 0.000 0.192 268 E C 2.137 178.770 176.600 0.054 0.000 0.984 268 E CA 1.211 57.660 56.400 0.081 0.000 0.806 268 E CB -0.257 29.554 29.700 0.186 0.000 0.750 268 E HN 0.587 nan 8.360 nan 0.000 0.458 269 I N 0.850 121.311 120.570 -0.182 0.000 2.202 269 I HA -0.245 3.925 4.170 0.001 0.000 0.242 269 I C 2.428 178.465 176.117 -0.134 0.000 1.091 269 I CA 0.902 61.891 61.300 -0.519 0.000 1.368 269 I CB -0.242 37.440 38.000 -0.530 0.000 1.058 269 I HN 0.007 nan 8.210 nan 0.000 0.410 270 I N 0.612 121.186 120.570 0.006 0.000 2.264 270 I HA -0.310 3.861 4.170 0.001 0.000 0.248 270 I C 2.397 178.528 176.117 0.024 0.000 1.111 270 I CA 1.425 62.774 61.300 0.081 0.000 1.382 270 I CB -0.441 37.615 38.000 0.094 0.000 1.060 270 I HN 0.159 nan 8.210 nan 0.000 0.418 271 K N 0.150 120.544 120.400 -0.011 0.000 2.218 271 K HA -0.150 4.170 4.320 0.001 0.000 0.205 271 K C 1.929 178.466 176.600 -0.104 0.000 1.046 271 K CA 1.206 57.456 56.287 -0.061 0.000 0.933 271 K CB -0.025 32.417 32.500 -0.096 0.000 0.728 271 K HN 0.260 nan 8.250 nan 0.000 0.454 272 V N 0.578 120.432 119.914 -0.100 0.000 2.581 272 V HA -0.054 4.067 4.120 0.001 0.000 0.240 272 V C 1.833 177.756 176.094 -0.284 0.000 1.054 272 V CA 0.834 62.995 62.300 -0.232 0.000 1.076 272 V CB -0.012 31.671 31.823 -0.233 0.000 0.748 272 V HN 0.210 nan 8.190 nan 0.000 0.474 273 L N 0.253 121.384 121.223 -0.153 0.000 2.558 273 L HA 0.404 4.744 4.340 0.001 0.000 0.225 273 L C 1.168 178.095 176.870 0.096 0.000 1.128 273 L CA 0.807 55.597 54.840 -0.083 0.000 0.868 273 L CB -0.714 41.195 42.059 -0.250 0.000 1.006 273 L HN 0.569 nan 8.230 nan 0.000 0.454 274 G N 0.505 109.356 108.800 0.084 0.000 2.829 274 G HA2 -0.229 3.732 3.960 0.001 0.000 0.628 274 G HA3 -0.229 3.732 3.960 0.001 0.000 0.628 274 G C -0.127 174.873 174.900 0.168 0.000 1.412 274 G CA -0.558 44.609 45.100 0.111 0.000 0.864 274 G HN 0.062 nan 8.290 nan 0.000 0.544 275 T N 3.820 118.417 114.554 0.071 0.000 2.916 275 T HA 0.463 4.814 4.350 0.001 0.000 0.303 275 T C -1.439 173.166 174.700 -0.158 0.000 1.025 275 T CA 0.266 62.347 62.100 -0.031 0.000 1.142 275 T CB 1.051 69.913 68.868 -0.009 0.000 0.947 275 T HN 0.672 nan 8.240 nan 0.000 0.544 276 P HA 0.114 nan 4.420 nan 0.000 0.269 276 P C 0.402 177.473 177.300 -0.382 0.000 1.209 276 P CA -0.389 62.267 63.100 -0.740 0.000 0.776 276 P CB 0.204 31.209 31.700 -1.160 0.000 0.876 277 T N -0.531 113.867 114.554 -0.259 0.000 2.766 277 T HA 0.146 4.497 4.350 0.001 0.000 0.295 277 T C 1.412 176.017 174.700 -0.159 0.000 1.024 277 T CA -0.410 61.603 62.100 -0.145 0.000 1.018 277 T CB 0.747 69.568 68.868 -0.078 0.000 1.002 277 T HN 0.343 nan 8.240 nan 0.000 0.532 278 R N 0.282 120.730 120.500 -0.086 0.000 2.096 278 R HA -0.156 4.184 4.340 0.001 0.000 0.240 278 R C 2.341 178.591 176.300 -0.083 0.000 1.139 278 R CA 1.867 57.931 56.100 -0.061 0.000 0.952 278 R CB -0.466 29.820 30.300 -0.023 0.000 0.854 278 R HN 0.785 nan 8.270 nan 0.000 0.436 279 E N 0.548 120.702 120.200 -0.076 0.000 2.038 279 E HA -0.222 4.128 4.350 0.001 0.000 0.195 279 E C 2.000 178.531 176.600 -0.115 0.000 1.000 279 E CA 1.810 58.166 56.400 -0.073 0.000 0.803 279 E CB -0.159 29.512 29.700 -0.048 0.000 0.750 279 E HN 0.430 nan 8.360 nan 0.000 0.448 280 Q N -0.338 119.370 119.800 -0.155 0.000 2.096 280 Q HA -0.162 4.179 4.340 0.001 0.000 0.204 280 Q C 2.395 178.194 176.000 -0.335 0.000 0.982 280 Q CA 1.654 57.325 55.803 -0.221 0.000 0.850 280 Q CB -0.266 28.308 28.738 -0.273 0.000 0.901 280 Q HN 0.346 nan 8.270 nan 0.000 0.422 281 I N 0.209 120.554 120.570 -0.376 0.000 2.127 281 I HA -0.315 3.856 4.170 0.001 0.000 0.241 281 I C 2.646 178.587 176.117 -0.294 0.000 1.075 281 I CA 1.232 62.264 61.300 -0.447 0.000 1.334 281 I CB -0.326 37.499 38.000 -0.291 0.000 1.040 281 I HN 0.156 nan 8.210 nan 0.000 0.405 282 R N 0.869 121.278 120.500 -0.152 0.000 2.105 282 R HA -0.250 4.090 4.340 0.001 0.000 0.239 282 R C 2.224 178.467 176.300 -0.095 0.000 1.135 282 R CA 1.946 57.999 56.100 -0.079 0.000 0.967 282 R CB -0.164 30.108 30.300 -0.046 0.000 0.861 282 R HN 0.390 nan 8.270 nan 0.000 0.442 283 E N 0.154 120.280 120.200 -0.123 0.000 2.038 283 E HA -0.232 4.119 4.350 0.001 0.000 0.195 283 E C 2.021 178.541 176.600 -0.134 0.000 1.000 283 E CA 1.818 58.155 56.400 -0.105 0.000 0.803 283 E CB -0.044 29.600 29.700 -0.093 0.000 0.750 283 E HN 0.318 nan 8.360 nan 0.000 0.448 284 M N -0.119 119.332 119.600 -0.249 0.000 2.065 284 M HA -0.136 4.344 4.480 0.001 0.000 0.259 284 M C 0.838 177.019 176.300 -0.198 0.000 1.071 284 M CA 1.074 56.191 55.300 -0.306 0.000 1.109 284 M CB 0.007 32.188 32.600 -0.698 0.000 1.313 284 M HN -0.011 nan 8.290 nan 0.000 0.408 285 N N -1.181 117.398 118.700 -0.203 0.000 2.572 285 N HA 0.194 4.934 4.740 0.001 0.000 0.287 285 N C -2.499 173.075 175.510 0.107 0.000 1.136 285 N CA -1.247 51.794 53.050 -0.014 0.000 0.900 285 N CB 1.585 40.052 38.487 -0.033 0.000 1.484 285 N HN -0.254 nan 8.380 nan 0.000 0.526 286 P HA -0.081 nan 4.420 nan 0.000 0.217 286 P C 0.211 177.586 177.300 0.126 0.000 1.148 286 P CA 1.466 64.612 63.100 0.076 0.000 0.834 286 P CB 0.248 31.977 31.700 0.048 0.000 0.783 287 N N -2.709 116.123 118.700 0.221 0.000 2.521 287 N HA -0.072 4.669 4.740 0.001 0.000 0.188 287 N C 0.584 176.186 175.510 0.154 0.000 1.146 287 N CA 0.456 53.612 53.050 0.176 0.000 0.893 287 N CB -0.447 38.154 38.487 0.189 0.000 0.975 287 N HN 0.255 nan 8.380 nan 0.000 0.451 288 Y N -0.481 119.898 120.300 0.133 0.000 2.467 288 Y HA 0.111 4.661 4.550 0.001 0.000 0.250 288 Y C 2.081 178.115 175.900 0.224 0.000 1.155 288 Y CA -0.035 58.261 58.100 0.327 0.000 1.249 288 Y CB -0.220 38.642 38.460 0.669 0.000 1.146 288 Y HN 0.143 nan 8.280 nan 0.000 0.524 289 T N -1.950 112.706 114.554 0.170 0.000 2.929 289 T HA -0.226 4.125 4.350 0.001 0.000 0.271 289 T C 1.421 176.147 174.700 0.044 0.000 1.085 289 T CA 1.647 63.815 62.100 0.114 0.000 1.125 289 T CB -0.241 68.650 68.868 0.038 0.000 0.874 289 T HN 0.605 nan 8.240 nan 0.000 0.494 290 E N 0.192 120.309 120.200 -0.138 0.000 2.216 290 E HA 0.079 4.429 4.350 0.001 0.000 0.192 290 E C -0.020 176.463 176.600 -0.196 0.000 0.988 290 E CA -0.150 56.118 56.400 -0.220 0.000 0.834 290 E CB -0.486 28.996 29.700 -0.362 0.000 0.772 290 E HN 0.467 nan 8.360 nan 0.000 0.479 291 F N 2.842 122.767 119.950 -0.041 0.000 2.553 291 F HA 0.131 4.659 4.527 0.001 0.000 0.356 291 F C 0.947 176.595 175.800 -0.253 0.000 1.142 291 F CA -0.414 57.470 58.000 -0.193 0.000 1.322 291 F CB 0.402 39.222 39.000 -0.300 0.000 1.126 291 F HN -0.225 nan 8.300 nan 0.000 0.599 292 K N 2.098 122.442 120.400 -0.094 0.000 2.326 292 K HA 0.352 4.672 4.320 0.001 0.000 0.275 292 K C -1.332 175.026 176.600 -0.405 0.000 1.018 292 K CA 0.175 56.380 56.287 -0.135 0.000 0.962 292 K CB 0.394 32.843 32.500 -0.086 0.000 0.953 292 K HN 0.317 nan 8.250 nan 0.000 0.475 293 F N 1.982 121.983 119.950 0.086 0.000 2.653 293 F HA 0.242 4.769 4.527 0.001 0.000 0.327 293 F C -2.058 173.768 175.800 0.044 0.000 1.195 293 F CA -2.509 55.534 58.000 0.072 0.000 0.993 293 F CB 1.181 40.230 39.000 0.081 0.000 1.259 293 F HN 0.353 nan 8.300 nan 0.000 0.478 294 P HA -0.067 nan 4.420 nan 0.000 0.261 294 P C -0.465 176.910 177.300 0.125 0.000 1.173 294 P CA 0.004 63.181 63.100 0.129 0.000 0.760 294 P CB 0.579 32.342 31.700 0.104 0.000 0.783 295 Q N 3.824 123.676 119.800 0.088 0.000 2.381 295 Q HA 0.125 4.465 4.340 0.001 0.000 0.243 295 Q C -0.736 175.298 176.000 0.056 0.000 1.154 295 Q CA 0.033 55.876 55.803 0.068 0.000 0.899 295 Q CB 0.035 28.805 28.738 0.053 0.000 1.396 295 Q HN 0.364 nan 8.270 nan 0.000 0.485 296 I N 3.646 124.250 120.570 0.057 0.000 2.404 296 I HA 0.300 4.470 4.170 0.001 0.000 0.293 296 I C 0.274 176.418 176.117 0.046 0.000 0.992 296 I CA -0.600 60.729 61.300 0.048 0.000 1.149 296 I CB 1.621 39.651 38.000 0.050 0.000 1.315 296 I HN 0.426 nan 8.210 nan 0.000 0.446 297 K N 3.769 124.194 120.400 0.042 0.000 2.270 297 K HA 0.464 4.784 4.320 0.001 0.000 0.276 297 K C 0.070 176.697 176.600 0.045 0.000 1.023 297 K CA -0.402 55.910 56.287 0.042 0.000 0.955 297 K CB 1.052 33.575 32.500 0.039 0.000 0.975 297 K HN 0.781 nan 8.250 nan 0.000 0.471 298 A N 3.655 126.498 122.820 0.039 0.000 2.540 298 A HA -0.029 4.291 4.320 0.001 0.000 0.239 298 A C -0.371 177.224 177.584 0.018 0.000 1.061 298 A CA 0.142 52.189 52.037 0.017 0.000 0.758 298 A CB -0.056 18.954 19.000 0.016 0.000 0.991 298 A HN 0.835 nan 8.150 nan 0.000 0.502 299 H N 3.016 121.995 119.070 -0.151 0.000 2.690 299 H HA 0.214 4.771 4.556 0.001 0.000 0.314 299 H C -2.220 172.993 175.328 -0.192 0.000 1.069 299 H CA -1.568 54.382 56.048 -0.164 0.000 1.436 299 H CB 0.709 30.348 29.762 -0.205 0.000 1.462 299 H HN 0.382 nan 8.280 nan 0.000 0.511 300 P HA -0.110 nan 4.420 nan 0.000 0.262 300 P C 0.148 177.396 177.300 -0.085 0.000 1.199 300 P CA 0.345 63.349 63.100 -0.159 0.000 0.763 300 P CB 0.146 31.745 31.700 -0.168 0.000 0.790 301 W N 2.305 123.608 121.300 0.004 0.000 2.325 301 W HA -0.230 4.431 4.660 0.001 0.000 0.299 301 W C 2.170 178.760 176.519 0.118 0.000 1.215 301 W CA 1.663 59.050 57.345 0.070 0.000 1.244 301 W CB -0.995 28.522 29.460 0.095 0.000 1.140 301 W HN 0.302 nan 8.180 nan 0.000 0.523 302 T N -0.362 114.377 114.554 0.310 0.000 2.759 302 T HA -0.262 4.089 4.350 0.001 0.000 0.269 302 T C 1.539 176.341 174.700 0.170 0.000 1.042 302 T CA 1.626 63.862 62.100 0.226 0.000 1.140 302 T CB -0.270 68.669 68.868 0.119 0.000 0.864 302 T HN 0.084 nan 8.240 nan 0.000 0.455 303 K N 0.465 120.895 120.400 0.049 0.000 2.366 303 K HA 0.076 4.396 4.320 0.001 0.000 0.198 303 K C 2.012 178.651 176.600 0.064 0.000 1.044 303 K CA 0.166 56.455 56.287 0.002 0.000 0.973 303 K CB -0.101 32.286 32.500 -0.189 0.000 0.767 303 K HN 0.107 nan 8.250 nan 0.000 0.475 304 V N 0.904 120.836 119.914 0.030 0.000 2.343 304 V HA -0.170 3.950 4.120 0.001 0.000 0.247 304 V C 0.857 176.763 176.094 -0.314 0.000 1.051 304 V CA 1.420 63.597 62.300 -0.204 0.000 1.036 304 V CB -0.335 31.193 31.823 -0.493 0.000 0.654 304 V HN 0.075 nan 8.190 nan 0.000 0.451 305 F N -0.843 119.154 119.950 0.079 0.000 2.411 305 F HA 0.532 5.059 4.527 0.001 0.000 0.324 305 F C 0.959 176.775 175.800 0.026 0.000 1.086 305 F CA -1.170 56.853 58.000 0.039 0.000 1.028 305 F CB 0.333 39.350 39.000 0.028 0.000 1.284 305 F HN -0.164 nan 8.300 nan 0.000 0.501 306 R N 1.219 121.854 120.500 0.225 0.000 2.811 306 R HA 0.060 4.401 4.340 0.001 0.000 0.265 306 R C -1.726 174.638 176.300 0.107 0.000 1.026 306 R CA -0.977 55.198 56.100 0.125 0.000 1.142 306 R CB -0.352 30.005 30.300 0.095 0.000 1.027 306 R HN 0.328 nan 8.270 nan 0.000 0.465 307 P HA -0.123 nan 4.420 nan 0.000 0.218 307 P C 0.691 178.017 177.300 0.042 0.000 1.149 307 P CA 1.157 64.290 63.100 0.055 0.000 0.817 307 P CB 0.197 31.921 31.700 0.041 0.000 0.785 308 R N -0.865 119.657 120.500 0.038 0.000 2.115 308 R HA 0.023 4.364 4.340 0.001 0.000 0.230 308 R C 0.484 176.790 176.300 0.011 0.000 1.111 308 R CA 0.763 56.877 56.100 0.024 0.000 0.976 308 R CB -1.761 28.554 30.300 0.025 0.000 0.870 308 R HN 0.202 nan 8.270 nan 0.000 0.445 309 T N 4.479 119.038 114.554 0.008 0.000 2.591 309 T HA -0.033 4.317 4.350 0.001 0.000 0.245 309 T C -2.317 172.341 174.700 -0.069 0.000 1.031 309 T CA -0.454 61.616 62.100 -0.050 0.000 1.187 309 T CB 0.120 68.945 68.868 -0.072 0.000 1.014 309 T HN 0.070 nan 8.240 nan 0.000 0.488 310 P HA 0.048 nan 4.420 nan 0.000 0.262 310 P C -1.506 175.732 177.300 -0.103 0.000 1.182 310 P CA -1.287 61.790 63.100 -0.039 0.000 0.761 310 P CB 0.225 31.956 31.700 0.052 0.000 0.795 311 P HA -0.158 nan 4.420 nan 0.000 0.220 311 P C 0.849 178.089 177.300 -0.099 0.000 1.148 311 P CA 1.451 64.508 63.100 -0.071 0.000 0.803 311 P CB 0.255 31.940 31.700 -0.026 0.000 0.782 312 E N 0.478 120.647 120.200 -0.052 0.000 2.150 312 E HA -0.072 4.279 4.350 0.001 0.000 0.193 312 E C 2.294 178.750 176.600 -0.240 0.000 0.985 312 E CA 1.388 57.791 56.400 0.006 0.000 0.814 312 E CB -1.028 28.763 29.700 0.151 0.000 0.752 312 E HN 0.209 nan 8.360 nan 0.000 0.466 313 A N 0.611 123.119 122.820 -0.520 0.000 1.898 313 A HA -0.136 4.184 4.320 0.001 0.000 0.216 313 A C 2.201 179.266 177.584 -0.864 0.000 1.181 313 A CA 1.099 52.433 52.037 -1.171 0.000 0.620 313 A CB -0.568 17.733 19.000 -1.166 0.000 0.819 313 A HN 0.181 nan 8.150 nan 0.000 0.442 314 I N -0.195 119.996 120.570 -0.631 0.000 2.202 314 I HA -0.248 3.922 4.170 0.001 0.000 0.242 314 I C 2.982 178.808 176.117 -0.484 0.000 1.091 314 I CA 1.003 61.983 61.300 -0.533 0.000 1.368 314 I CB -0.371 37.492 38.000 -0.228 0.000 1.058 314 I HN 0.334 nan 8.210 nan 0.000 0.410 315 A N 0.841 123.461 122.820 -0.334 0.000 1.892 315 A HA -0.256 4.065 4.320 0.001 0.000 0.218 315 A C 2.282 179.634 177.584 -0.387 0.000 1.188 315 A CA 1.909 53.795 52.037 -0.252 0.000 0.631 315 A CB -0.963 18.014 19.000 -0.039 0.000 0.822 315 A HN 0.403 nan 8.150 nan 0.000 0.447 316 L N -0.196 120.668 121.223 -0.598 0.000 2.012 316 L HA -0.189 4.151 4.340 0.001 0.000 0.210 316 L C 2.499 179.020 176.870 -0.582 0.000 1.073 316 L CA 2.218 56.562 54.840 -0.828 0.000 0.748 316 L CB -1.024 40.426 42.059 -1.015 0.000 0.891 316 L HN 0.473 nan 8.230 nan 0.000 0.431 317 C N -0.437 118.484 119.300 -0.632 0.000 2.413 317 C HA -0.175 4.285 4.460 0.001 0.000 0.276 317 C C 3.217 177.749 174.990 -0.763 0.000 1.248 317 C CA 1.308 59.953 59.018 -0.621 0.000 1.742 317 C CB -1.305 26.037 27.740 -0.662 0.000 2.017 317 C HN 0.833 nan 8.230 nan 0.000 0.481 318 S N 0.598 115.681 115.700 -1.028 0.000 2.423 318 S HA -0.095 4.376 4.470 0.001 0.000 0.231 318 S C 1.737 176.143 174.600 -0.324 0.000 1.014 318 S CA 0.933 58.555 58.200 -0.963 0.000 0.965 318 S CB -0.465 62.127 63.200 -1.014 0.000 0.785 318 S HN 0.659 nan 8.310 nan 0.000 0.495 319 R N 0.336 120.666 120.500 -0.283 0.000 2.297 319 R HA 0.346 4.686 4.340 0.001 0.000 0.197 319 R C 1.646 177.897 176.300 -0.081 0.000 0.943 319 R CA 0.300 56.326 56.100 -0.123 0.000 1.038 319 R CB -0.259 29.983 30.300 -0.096 0.000 0.957 319 R HN 0.457 nan 8.270 nan 0.000 0.484 320 L N 0.109 121.253 121.223 -0.132 0.000 2.221 320 L HA 0.113 4.454 4.340 0.001 0.000 0.202 320 L C 0.891 177.756 176.870 -0.007 0.000 1.074 320 L CA 0.487 55.303 54.840 -0.040 0.000 0.795 320 L CB 0.059 42.093 42.059 -0.043 0.000 0.960 320 L HN 0.006 nan 8.230 nan 0.000 0.458 321 L N 1.665 122.818 121.223 -0.117 0.000 2.449 321 L HA 0.246 4.586 4.340 0.001 0.000 0.255 321 L C -0.391 176.598 176.870 0.198 0.000 1.167 321 L CA -0.030 54.691 54.840 -0.200 0.000 1.090 321 L CB -0.097 41.780 42.059 -0.304 0.000 1.385 321 L HN 0.112 nan 8.230 nan 0.000 0.411 322 E N 0.454 120.863 120.200 0.348 0.000 2.199 322 E HA 0.163 4.514 4.350 0.001 0.000 0.269 322 E C 0.092 176.895 176.600 0.339 0.000 0.899 322 E CA -0.659 55.911 56.400 0.283 0.000 0.772 322 E CB 1.879 31.704 29.700 0.208 0.000 1.155 322 E HN 0.294 nan 8.360 nan 0.000 0.408 323 Y N 1.395 121.851 120.300 0.259 0.000 2.081 323 Y HA -0.192 4.359 4.550 0.001 0.000 0.280 323 Y C 1.408 177.320 175.900 0.019 0.000 1.163 323 Y CA 1.029 59.169 58.100 0.067 0.000 1.135 323 Y CB 0.101 38.558 38.460 -0.005 0.000 0.970 323 Y HN 0.249 nan 8.280 nan 0.000 0.498 324 T N 2.584 117.270 114.554 0.220 0.000 2.738 324 T HA 0.044 4.394 4.350 0.001 0.000 0.293 324 T C -1.787 172.983 174.700 0.118 0.000 0.913 324 T CA -1.161 61.011 62.100 0.120 0.000 1.103 324 T CB 1.049 69.975 68.868 0.097 0.000 0.880 324 T HN 0.059 nan 8.240 nan 0.000 0.526 325 P HA -0.168 nan 4.420 nan 0.000 0.215 325 P C 1.910 179.267 177.300 0.095 0.000 1.157 325 P CA 1.252 64.412 63.100 0.100 0.000 0.874 325 P CB -0.160 31.582 31.700 0.069 0.000 0.790 326 T N -3.186 111.409 114.554 0.069 0.000 2.962 326 T HA -0.000 4.350 4.350 0.001 0.000 0.270 326 T C 1.797 176.537 174.700 0.066 0.000 1.088 326 T CA 1.053 63.188 62.100 0.059 0.000 1.127 326 T CB -1.007 67.885 68.868 0.040 0.000 0.883 326 T HN 0.031 nan 8.240 nan 0.000 0.493 327 A N 1.198 124.067 122.820 0.081 0.000 2.119 327 A HA 0.237 4.557 4.320 0.001 0.000 0.216 327 A C 1.419 179.056 177.584 0.089 0.000 1.152 327 A CA -0.213 51.873 52.037 0.082 0.000 0.708 327 A CB -0.369 18.688 19.000 0.095 0.000 0.805 327 A HN 0.492 nan 8.150 nan 0.000 0.460 328 R N 0.046 120.612 120.500 0.111 0.000 2.537 328 R HA 0.361 4.701 4.340 0.001 0.000 0.280 328 R C -0.353 175.994 176.300 0.079 0.000 1.058 328 R CA -0.326 55.843 56.100 0.115 0.000 1.057 328 R CB 0.369 30.772 30.300 0.173 0.000 0.973 328 R HN 0.367 nan 8.270 nan 0.000 0.438 329 L N 1.919 123.168 121.223 0.043 0.000 2.516 329 L HA -0.026 4.314 4.340 0.001 0.000 0.288 329 L C 1.144 178.036 176.870 0.037 0.000 1.246 329 L CA 0.346 55.195 54.840 0.015 0.000 0.844 329 L CB 0.056 42.086 42.059 -0.050 0.000 1.106 329 L HN 0.758 nan 8.230 nan 0.000 0.509 330 T N -1.191 113.384 114.554 0.035 0.000 2.849 330 T HA 0.228 4.578 4.350 0.001 0.000 0.284 330 T C -1.910 172.809 174.700 0.031 0.000 1.004 330 T CA -1.743 60.401 62.100 0.074 0.000 1.021 330 T CB 1.298 70.209 68.868 0.073 0.000 1.013 330 T HN 0.354 nan 8.240 nan 0.000 0.527 331 P HA -0.043 nan 4.420 nan 0.000 0.215 331 P C 1.655 178.954 177.300 -0.001 0.000 1.153 331 P CA 0.349 63.508 63.100 0.097 0.000 0.853 331 P CB -0.034 31.769 31.700 0.171 0.000 0.788 332 L N 0.037 121.283 121.223 0.038 0.000 2.046 332 L HA -0.166 4.174 4.340 0.001 0.000 0.208 332 L C 2.102 178.965 176.870 -0.012 0.000 1.077 332 L CA 1.909 56.762 54.840 0.022 0.000 0.747 332 L CB -1.072 41.004 42.059 0.027 0.000 0.896 332 L HN -0.056 nan 8.230 nan 0.000 0.432 333 E N -0.904 119.287 120.200 -0.015 0.000 2.150 333 E HA -0.183 4.168 4.350 0.001 0.000 0.193 333 E C 2.166 178.760 176.600 -0.011 0.000 0.985 333 E CA 0.880 57.278 56.400 -0.005 0.000 0.814 333 E CB -0.256 29.446 29.700 0.004 0.000 0.752 333 E HN 0.621 nan 8.360 nan 0.000 0.466 334 A N 0.901 123.622 122.820 -0.165 0.000 1.877 334 A HA -0.192 4.129 4.320 0.001 0.000 0.216 334 A C 2.398 179.995 177.584 0.021 0.000 1.186 334 A CA 1.144 52.982 52.037 -0.331 0.000 0.620 334 A CB -0.901 17.287 19.000 -1.354 0.000 0.822 334 A HN 0.379 nan 8.150 nan 0.000 0.443 335 C N -0.807 118.462 119.300 -0.052 0.000 2.403 335 C HA 0.001 4.462 4.460 0.001 0.000 0.279 335 C C 2.979 178.186 174.990 0.362 0.000 1.269 335 C CA 0.912 59.965 59.018 0.058 0.000 1.774 335 C CB -1.390 26.312 27.740 -0.063 0.000 1.993 335 C HN 0.673 nan 8.230 nan 0.000 0.496 336 A N -1.446 121.518 122.820 0.241 0.000 2.251 336 A HA 0.055 4.375 4.320 0.001 0.000 0.209 336 A C 0.884 178.608 177.584 0.233 0.000 1.187 336 A CA 0.115 52.276 52.037 0.208 0.000 0.823 336 A CB -0.703 18.342 19.000 0.074 0.000 0.846 336 A HN 0.774 nan 8.150 nan 0.000 0.486 337 H N 0.909 120.126 119.070 0.245 0.000 2.790 337 H HA 0.076 4.633 4.556 0.001 0.000 0.358 337 H C 1.664 177.080 175.328 0.147 0.000 1.103 337 H CA 0.944 57.084 56.048 0.153 0.000 1.426 337 H CB 1.133 30.956 29.762 0.101 0.000 1.424 337 H HN 0.362 nan 8.280 nan 0.000 0.599 338 S N 4.179 119.711 115.700 -0.280 0.000 2.442 338 S HA -0.196 4.274 4.470 0.001 0.000 0.236 338 S C 2.017 176.665 174.600 0.080 0.000 1.007 338 S CA 0.788 58.936 58.200 -0.088 0.000 0.965 338 S CB -0.528 62.559 63.200 -0.189 0.000 0.773 338 S HN 0.631 nan 8.310 nan 0.000 0.504 339 F N 2.234 122.222 119.950 0.064 0.000 2.192 339 F HA 0.012 4.540 4.527 0.001 0.000 0.301 339 F C 1.070 176.669 175.800 -0.336 0.000 1.079 339 F CA 0.677 58.531 58.000 -0.244 0.000 1.303 339 F CB -0.565 38.100 39.000 -0.557 0.000 1.024 339 F HN 0.242 nan 8.300 nan 0.000 0.494 340 F N -0.044 119.938 119.950 0.053 0.000 2.732 340 F HA 0.102 4.630 4.527 0.001 0.000 0.303 340 F C 1.832 177.590 175.800 -0.070 0.000 1.110 340 F CA -0.231 57.718 58.000 -0.084 0.000 1.355 340 F CB -0.941 38.147 39.000 0.147 0.000 1.081 340 F HN -0.138 nan 8.300 nan 0.000 0.565 341 D N 0.872 121.315 120.400 0.071 0.000 2.149 341 D HA -0.251 4.389 4.640 0.001 0.000 0.194 341 D C 2.169 178.474 176.300 0.009 0.000 1.001 341 D CA 1.387 55.412 54.000 0.042 0.000 0.849 341 D CB -0.229 40.574 40.800 0.005 0.000 0.939 341 D HN 0.389 nan 8.370 nan 0.000 0.449 342 E N 0.093 120.263 120.200 -0.049 0.000 2.130 342 E HA -0.167 4.183 4.350 0.001 0.000 0.196 342 E C 2.166 178.742 176.600 -0.041 0.000 0.998 342 E CA 0.544 56.903 56.400 -0.067 0.000 0.806 342 E CB -0.084 29.540 29.700 -0.128 0.000 0.738 342 E HN 0.301 nan 8.360 nan 0.000 0.459 343 L N -0.201 121.001 121.223 -0.036 0.000 2.275 343 L HA -0.089 4.251 4.340 0.001 0.000 0.215 343 L C 2.271 179.246 176.870 0.174 0.000 1.119 343 L CA 0.757 55.579 54.840 -0.031 0.000 0.790 343 L CB -0.174 41.756 42.059 -0.216 0.000 0.919 343 L HN 0.025 nan 8.230 nan 0.000 0.443 344 R N -0.776 119.823 120.500 0.166 0.000 2.334 344 R HA 0.036 4.376 4.340 0.001 0.000 0.216 344 R C 0.270 176.666 176.300 0.159 0.000 0.905 344 R CA -0.226 55.983 56.100 0.182 0.000 1.064 344 R CB 0.067 30.413 30.300 0.076 0.000 1.046 344 R HN 0.131 nan 8.270 nan 0.000 0.508 345 D N 1.359 121.805 120.400 0.076 0.000 2.390 345 D HA 0.020 4.660 4.640 0.001 0.000 0.249 345 D C -1.665 174.564 176.300 -0.118 0.000 1.144 345 D CA -2.078 51.913 54.000 -0.015 0.000 0.880 345 D CB 1.592 42.369 40.800 -0.038 0.000 1.182 345 D HN -0.106 nan 8.370 nan 0.000 0.451 346 P HA -0.048 nan 4.420 nan 0.000 0.222 346 P C 0.453 177.570 177.300 -0.304 0.000 1.147 346 P CA 0.750 63.435 63.100 -0.692 0.000 0.790 346 P CB 0.286 31.610 31.700 -0.627 0.000 0.780 347 N N -0.868 117.725 118.700 -0.178 0.000 2.336 347 N HA 0.027 4.768 4.740 0.001 0.000 0.189 347 N C 0.229 175.689 175.510 -0.083 0.000 1.113 347 N CA 0.007 52.989 53.050 -0.112 0.000 0.858 347 N CB 0.347 38.781 38.487 -0.089 0.000 0.970 347 N HN 0.074 nan 8.380 nan 0.000 0.471 348 V N 1.807 121.675 119.914 -0.076 0.000 2.637 348 V HA 0.078 4.199 4.120 0.001 0.000 0.296 348 V C -0.170 175.888 176.094 -0.061 0.000 1.046 348 V CA 0.283 62.544 62.300 -0.066 0.000 1.066 348 V CB 0.609 32.398 31.823 -0.057 0.000 0.968 348 V HN 0.039 nan 8.190 nan 0.000 0.483 349 K N 5.668 126.025 120.400 -0.073 0.000 2.482 349 K HA 0.514 4.835 4.320 0.001 0.000 0.257 349 K C -1.002 175.542 176.600 -0.094 0.000 0.969 349 K CA -0.775 55.472 56.287 -0.065 0.000 0.842 349 K CB 2.217 34.687 32.500 -0.050 0.000 1.359 349 K HN 0.569 nan 8.250 nan 0.000 0.441 350 L N 2.088 123.264 121.223 -0.079 0.000 2.467 350 L HA 0.081 4.422 4.340 0.001 0.000 0.270 350 L C -1.268 175.558 176.870 -0.073 0.000 1.205 350 L CA -1.415 53.367 54.840 -0.097 0.000 0.828 350 L CB 0.032 42.075 42.059 -0.025 0.000 1.101 350 L HN 0.334 nan 8.230 nan 0.000 0.479 351 P HA -0.143 nan 4.420 nan 0.000 0.219 351 P C 0.636 177.952 177.300 0.026 0.000 1.146 351 P CA 1.029 64.115 63.100 -0.022 0.000 0.808 351 P CB -0.044 31.672 31.700 0.026 0.000 0.779 352 N N -1.259 117.470 118.700 0.048 0.000 2.449 352 N HA 0.058 4.799 4.740 0.001 0.000 0.191 352 N C 1.289 176.813 175.510 0.024 0.000 1.161 352 N CA 0.814 53.892 53.050 0.047 0.000 0.863 352 N CB -0.865 37.661 38.487 0.065 0.000 0.980 352 N HN 0.201 nan 8.380 nan 0.000 0.458 353 G N -0.085 108.720 108.800 0.007 0.000 2.299 353 G HA2 -0.332 3.629 3.960 0.001 0.000 0.237 353 G HA3 -0.332 3.629 3.960 0.001 0.000 0.237 353 G C 0.300 175.198 174.900 -0.003 0.000 1.027 353 G CA 0.067 45.166 45.100 -0.001 0.000 0.619 353 G HN 0.497 nan 8.290 nan 0.000 0.513 354 R N 1.285 121.788 120.500 0.005 0.000 2.861 354 R HA 0.310 4.650 4.340 0.001 0.000 0.268 354 R C -0.033 176.264 176.300 -0.005 0.000 1.027 354 R CA 0.136 56.239 56.100 0.005 0.000 1.163 354 R CB 0.173 30.483 30.300 0.016 0.000 1.060 354 R HN 0.309 nan 8.270 nan 0.000 0.483 355 D N 0.974 121.373 120.400 -0.002 0.000 2.382 355 D HA 0.002 4.642 4.640 0.001 0.000 0.240 355 D C 0.234 176.528 176.300 -0.011 0.000 1.146 355 D CA 0.219 54.217 54.000 -0.004 0.000 0.897 355 D CB 0.728 41.533 40.800 0.008 0.000 1.197 355 D HN 0.503 nan 8.370 nan 0.000 0.432 356 T N -0.635 113.906 114.554 -0.022 0.000 2.855 356 T HA 0.195 4.546 4.350 0.001 0.000 0.322 356 T C -2.027 172.644 174.700 -0.048 0.000 1.088 356 T CA -1.148 60.924 62.100 -0.046 0.000 1.104 356 T CB 0.254 69.076 68.868 -0.077 0.000 0.996 356 T HN 0.186 nan 8.240 nan 0.000 0.549 357 P HA 0.347 nan 4.420 nan 0.000 0.277 357 P C -0.469 176.747 177.300 -0.140 0.000 1.276 357 P CA -0.687 62.370 63.100 -0.073 0.000 0.788 357 P CB 0.092 31.762 31.700 -0.050 0.000 1.114 358 A N 0.866 123.600 122.820 -0.144 0.000 2.537 358 A HA 0.134 4.455 4.320 0.001 0.000 0.260 358 A C 0.969 178.358 177.584 -0.324 0.000 1.082 358 A CA 0.279 52.194 52.037 -0.204 0.000 0.765 358 A CB -1.181 17.713 19.000 -0.176 0.000 1.019 358 A HN 0.530 nan 8.150 nan 0.000 0.507 359 L N 1.404 122.279 121.223 -0.581 0.000 2.878 359 L HA 0.257 4.598 4.340 0.001 0.000 0.253 359 L C 0.377 176.801 176.870 -0.743 0.000 1.135 359 L CA 0.375 54.752 54.840 -0.772 0.000 0.943 359 L CB 0.209 41.485 42.059 -1.305 0.000 1.307 359 L HN 0.817 nan 8.230 nan 0.000 0.545 360 F N -0.794 119.122 119.950 -0.056 0.000 2.798 360 F HA 0.159 4.686 4.527 0.001 0.000 0.328 360 F C 1.084 176.912 175.800 0.046 0.000 1.098 360 F CA -0.714 57.335 58.000 0.081 0.000 1.172 360 F CB 0.269 39.321 39.000 0.086 0.000 1.072 360 F HN 0.064 nan 8.300 nan 0.000 0.555 361 N N 1.657 120.345 118.700 -0.021 0.000 3.105 361 N HA -0.061 4.680 4.740 0.001 0.000 0.309 361 N C -0.594 174.878 175.510 -0.062 0.000 1.291 361 N CA 0.029 53.065 53.050 -0.023 0.000 1.153 361 N CB -1.198 37.231 38.487 -0.096 0.000 1.447 361 N HN 0.107 nan 8.380 nan 0.000 0.555 362 F N 1.038 121.033 119.950 0.074 0.000 2.538 362 F HA 0.068 4.596 4.527 0.001 0.000 0.371 362 F C 1.834 177.675 175.800 0.068 0.000 1.087 362 F CA -0.173 57.876 58.000 0.082 0.000 1.250 362 F CB 0.572 39.634 39.000 0.104 0.000 1.110 362 F HN 0.098 nan 8.300 nan 0.000 0.570 363 T N -1.117 113.597 114.554 0.268 0.000 2.862 363 T HA 0.201 4.551 4.350 0.001 0.000 0.276 363 T C 1.088 175.899 174.700 0.185 0.000 0.974 363 T CA -0.649 61.567 62.100 0.193 0.000 0.966 363 T CB 1.310 70.281 68.868 0.173 0.000 1.072 363 T HN 0.542 nan 8.240 nan 0.000 0.538 364 T N 0.201 114.826 114.554 0.119 0.000 2.777 364 T HA -0.109 4.241 4.350 0.001 0.000 0.266 364 T C 2.034 176.770 174.700 0.061 0.000 1.040 364 T CA 1.664 63.810 62.100 0.076 0.000 1.141 364 T CB -0.472 68.424 68.868 0.047 0.000 0.868 364 T HN 0.757 nan 8.240 nan 0.000 0.444 365 Q N 1.423 121.259 119.800 0.060 0.000 2.077 365 Q HA -0.166 4.175 4.340 0.001 0.000 0.206 365 Q C 2.100 178.130 176.000 0.050 0.000 0.989 365 Q CA 2.031 57.828 55.803 -0.009 0.000 0.853 365 Q CB -0.291 28.428 28.738 -0.031 0.000 0.907 365 Q HN 0.589 nan 8.270 nan 0.000 0.418 366 E N -0.730 119.601 120.200 0.218 0.000 2.118 366 E HA -0.154 4.196 4.350 0.001 0.000 0.195 366 E C 1.533 178.263 176.600 0.217 0.000 0.992 366 E CA 1.187 57.773 56.400 0.310 0.000 0.804 366 E CB -0.053 29.929 29.700 0.469 0.000 0.741 366 E HN 0.438 nan 8.360 nan 0.000 0.458 367 L N 0.391 121.706 121.223 0.154 0.000 2.591 367 L HA 0.000 4.340 4.340 0.001 0.000 0.228 367 L C 2.264 179.142 176.870 0.014 0.000 1.133 367 L CA 0.255 55.127 54.840 0.053 0.000 0.880 367 L CB 0.028 42.095 42.059 0.013 0.000 1.033 367 L HN 0.140 nan 8.230 nan 0.000 0.450 368 S N -0.680 115.027 115.700 0.011 0.000 2.383 368 S HA -0.243 4.228 4.470 0.001 0.000 0.229 368 S C 2.210 176.802 174.600 -0.014 0.000 1.030 368 S CA 1.342 59.533 58.200 -0.016 0.000 1.002 368 S CB -0.679 62.492 63.200 -0.047 0.000 0.829 368 S HN 0.543 nan 8.310 nan 0.000 0.467 369 S N 1.911 117.609 115.700 -0.003 0.000 2.440 369 S HA -0.135 4.335 4.470 0.001 0.000 0.238 369 S C 0.760 175.360 174.600 -0.001 0.000 1.010 369 S CA 1.255 59.458 58.200 0.005 0.000 0.972 369 S CB -0.713 62.504 63.200 0.028 0.000 0.774 369 S HN 0.776 nan 8.310 nan 0.000 0.501 370 N N -0.154 118.540 118.700 -0.011 0.000 3.091 370 N HA 0.236 4.977 4.740 0.001 0.000 0.185 370 N C -2.821 172.667 175.510 -0.037 0.000 1.398 370 N CA -0.802 52.236 53.050 -0.020 0.000 0.938 370 N CB 0.758 39.234 38.487 -0.018 0.000 1.605 370 N HN -0.011 nan 8.380 nan 0.000 0.597 371 P HA -0.146 nan 4.420 nan 0.000 0.218 371 P C -1.570 175.700 177.300 -0.050 0.000 1.154 371 P CA 1.377 64.454 63.100 -0.039 0.000 0.872 371 P CB -0.461 31.224 31.700 -0.024 0.000 0.790 372 P HA -0.146 nan 4.420 nan 0.000 0.218 372 P C 1.414 178.679 177.300 -0.058 0.000 1.146 372 P CA 1.099 64.174 63.100 -0.042 0.000 0.813 372 P CB -0.595 31.086 31.700 -0.031 0.000 0.778 373 L N -1.287 119.892 121.223 -0.072 0.000 2.265 373 L HA -0.147 4.194 4.340 0.001 0.000 0.215 373 L C 2.310 179.095 176.870 -0.141 0.000 1.117 373 L CA 1.057 55.841 54.840 -0.093 0.000 0.782 373 L CB -0.995 41.006 42.059 -0.098 0.000 0.914 373 L HN -0.012 nan 8.230 nan 0.000 0.441 374 A N -0.358 122.366 122.820 -0.159 0.000 2.084 374 A HA -0.232 4.088 4.320 0.001 0.000 0.221 374 A C 2.299 179.812 177.584 -0.117 0.000 1.161 374 A CA 2.288 54.218 52.037 -0.178 0.000 0.653 374 A CB -0.714 18.214 19.000 -0.120 0.000 0.802 374 A HN 0.395 nan 8.150 nan 0.000 0.457 375 T N -0.141 114.361 114.554 -0.086 0.000 2.777 375 T HA -0.036 4.315 4.350 0.001 0.000 0.266 375 T C 1.740 176.402 174.700 -0.063 0.000 1.040 375 T CA 1.548 63.609 62.100 -0.065 0.000 1.141 375 T CB -0.290 68.549 68.868 -0.050 0.000 0.868 375 T HN 0.477 nan 8.240 nan 0.000 0.444 376 I N 0.357 120.894 120.570 -0.056 0.000 2.333 376 I HA -0.010 4.161 4.170 0.001 0.000 0.246 376 I C 2.155 178.262 176.117 -0.016 0.000 1.106 376 I CA 0.832 62.114 61.300 -0.029 0.000 1.411 376 I CB -0.241 37.754 38.000 -0.008 0.000 1.082 376 I HN 0.153 nan 8.210 nan 0.000 0.420 377 L N 0.482 121.671 121.223 -0.057 0.000 2.027 377 L HA -0.057 4.283 4.340 0.001 0.000 0.206 377 L C 0.898 177.828 176.870 0.099 0.000 1.074 377 L CA 1.032 55.857 54.840 -0.025 0.000 0.745 377 L CB -0.135 41.651 42.059 -0.455 0.000 0.898 377 L HN 0.110 nan 8.230 nan 0.000 0.433 378 I N 1.784 122.341 120.570 -0.022 0.000 2.287 378 I HA 0.185 4.355 4.170 0.001 0.000 0.290 378 I C -2.129 173.859 176.117 -0.215 0.000 1.069 378 I CA -1.917 59.353 61.300 -0.049 0.000 1.237 378 I CB 0.609 38.617 38.000 0.014 0.000 1.418 378 I HN -0.092 nan 8.210 nan 0.000 0.481 379 P HA 0.252 nan 4.420 nan 0.000 0.276 379 P C -2.245 174.835 177.300 -0.367 0.000 1.244 379 P CA -1.642 61.226 63.100 -0.387 0.000 0.801 379 P CB 0.445 31.846 31.700 -0.499 0.000 1.006 380 P HA -0.239 nan 4.420 nan 0.000 0.216 380 P C 1.621 178.853 177.300 -0.114 0.000 1.157 380 P CA 1.876 64.910 63.100 -0.110 0.000 0.880 380 P CB -0.708 30.971 31.700 -0.035 0.000 0.791 381 H N -0.988 118.009 119.070 -0.121 0.000 2.489 381 H HA 0.087 4.643 4.556 0.001 0.000 0.293 381 H C 1.297 176.574 175.328 -0.086 0.000 1.066 381 H CA 1.516 57.508 56.048 -0.093 0.000 1.305 381 H CB -0.707 29.005 29.762 -0.085 0.000 1.386 381 H HN 0.084 nan 8.280 nan 0.000 0.551 382 A N 0.793 123.282 122.820 -0.552 0.000 2.308 382 A HA 0.179 4.499 4.320 0.001 0.000 0.217 382 A C 1.523 179.025 177.584 -0.137 0.000 1.216 382 A CA -0.452 51.387 52.037 -0.330 0.000 0.864 382 A CB -0.049 18.638 19.000 -0.522 0.000 0.902 382 A HN 0.242 nan 8.150 nan 0.000 0.499 383 R N 0.000 120.425 120.500 -0.126 0.000 2.786 383 R HA 0.000 4.340 4.340 0.001 0.000 0.208 383 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 383 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535