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 3ku2_1_A DATA FIRST_RESID 44 DATA SEQUENCE TAIFSDRYKG QRVLGKGSFG EVILCKDKIT GQECAVKVIS KRQVKQKTDK DATA SEQUENCE ESLLREVQLL KQLDHPNIMK LYEFFEDKGY FYLVGEVYTG GELFDEIISR DATA SEQUENCE KRFSEVDAAR IIRQVLSGIT YMHKNKIVHR DLKPENLLLE SKSKDANIRI DATA SEQUENCE IDFGLSTHFE ASKKMKDKIG TAYYIAPEVL HGTYDEKCDV WSTGVILYIL DATA SEQUENCE LSGCPPFNGA NEYDILKKVE KGKYTFELPQ WKKVSESAKD LIRKMLTYVP DATA SEQUENCE SMRISARDAL DHEWIQTYTK EQISVDVPSL DNAILNIRQF QGTQKLAQAA DATA SEQUENCE LLYMGSKLTS QDETKELTAI FHKMDKNGDG QLDRAELIEG YKELMRMKGX DATA SEQUENCE XXSMLDASAV EHEVDQVLDA VDXXXXGYIE YSEFVTVAMD RKTLLSRERL DATA SEQUENCE ERAFRMFDSD NSGKISSTEL ATIFGVSDVD SETWKSVLSE VDKNNDGEVD DATA SEQUENCE FDEFQQMLLK LCGN 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 44 T HA 0.000 nan 4.350 nan 0.000 0.228 44 T C 0.000 174.760 174.700 0.101 0.000 1.109 44 T CA 0.000 62.148 62.100 0.079 0.000 1.349 44 T CB 0.000 68.906 68.868 0.063 0.000 0.612 45 A N 1.225 124.132 122.820 0.145 0.000 2.342 45 A HA 0.840 4.353 4.320 -1.345 0.000 0.323 45 A C -0.372 177.438 177.584 0.376 0.000 1.125 45 A CA -0.603 51.580 52.037 0.242 0.000 0.785 45 A CB 0.272 19.417 19.000 0.242 0.000 1.221 45 A HN 1.311 nan 8.150 nan 0.000 0.463 46 I N -0.277 120.462 120.570 0.281 0.000 2.474 46 I HA 0.620 3.983 4.170 -1.345 0.000 0.294 46 I C 0.474 176.469 176.117 -0.203 0.000 1.005 46 I CA -0.692 60.688 61.300 0.133 0.000 1.113 46 I CB 1.451 39.482 38.000 0.052 0.000 1.289 46 I HN 0.638 nan 8.210 nan 0.000 0.436 47 F N 4.431 123.984 119.950 -0.661 0.000 2.065 47 F HA -0.242 3.478 4.527 -1.345 0.000 0.298 47 F C 2.566 178.022 175.800 -0.574 0.000 1.112 47 F CA 2.654 60.013 58.000 -1.070 0.000 1.212 47 F CB -0.208 37.996 39.000 -1.327 0.000 0.975 47 F HN 0.724 nan 8.300 nan 0.000 0.476 48 S N -0.619 114.803 115.700 -0.463 0.000 2.442 48 S HA -0.193 3.470 4.470 -1.345 0.000 0.236 48 S C 1.566 175.951 174.600 -0.357 0.000 1.007 48 S CA 1.388 59.356 58.200 -0.386 0.000 0.965 48 S CB -0.728 62.383 63.200 -0.148 0.000 0.773 48 S HN 0.471 nan 8.310 nan 0.000 0.504 49 D N 1.552 121.764 120.400 -0.314 0.000 2.269 49 D HA 0.022 3.855 4.640 -1.345 0.000 0.208 49 D C 2.036 178.143 176.300 -0.323 0.000 0.963 49 D CA 0.933 54.787 54.000 -0.243 0.000 0.864 49 D CB -0.132 40.578 40.800 -0.150 0.000 0.936 49 D HN 0.574 nan 8.370 nan 0.000 0.505 50 R N -0.947 119.250 120.500 -0.504 0.000 2.279 50 R HA 0.111 3.644 4.340 -1.345 0.000 0.195 50 R C -0.433 175.264 176.300 -1.005 0.000 0.905 50 R CA 0.419 56.112 56.100 -0.678 0.000 1.044 50 R CB 0.151 30.098 30.300 -0.589 0.000 1.056 50 R HN 0.023 nan 8.270 nan 0.000 0.535 51 Y N -1.007 118.897 120.300 -0.661 0.000 2.576 51 Y HA 0.699 4.443 4.550 -1.344 0.000 0.346 51 Y C -0.414 175.180 175.900 -0.511 0.000 1.018 51 Y CA -0.840 56.897 58.100 -0.605 0.000 1.050 51 Y CB 1.868 39.846 38.460 -0.804 0.000 1.280 51 Y HN -0.091 nan 8.280 nan 0.000 0.474 52 K N 0.364 120.704 120.400 -0.100 0.000 2.471 52 K HA 0.690 4.203 4.320 -1.345 0.000 0.252 52 K C -0.259 176.354 176.600 0.022 0.000 0.938 52 K CA -0.612 55.638 56.287 -0.061 0.000 0.796 52 K CB 1.126 33.589 32.500 -0.061 0.000 1.161 52 K HN 1.100 nan 8.250 nan 0.000 0.425 53 G N 1.221 110.054 108.800 0.054 0.000 2.343 53 G HA2 0.326 3.479 3.960 -1.345 0.000 0.254 53 G HA3 0.326 3.479 3.960 -1.345 0.000 0.254 53 G C 0.361 175.281 174.900 0.033 0.000 1.277 53 G CA -0.019 45.124 45.100 0.072 0.000 0.909 53 G HN 0.793 nan 8.290 nan 0.000 0.502 54 Q N 0.989 120.807 119.800 0.030 0.000 2.287 54 Q HA 0.149 3.682 4.340 -1.345 0.000 0.201 54 Q C 1.041 177.044 176.000 0.006 0.000 0.946 54 Q CA 0.713 56.523 55.803 0.012 0.000 0.868 54 Q CB 0.322 29.068 28.738 0.013 0.000 0.967 54 Q HN 0.813 nan 8.270 nan 0.000 0.516 55 R N -1.683 118.825 120.500 0.013 0.000 2.709 55 R HA 0.441 3.974 4.340 -1.345 0.000 0.270 55 R C -1.401 174.908 176.300 0.014 0.000 1.038 55 R CA -0.779 55.327 56.100 0.010 0.000 0.872 55 R CB 0.847 31.151 30.300 0.006 0.000 1.259 55 R HN -0.188 nan 8.270 nan 0.000 0.473 56 V N 2.745 122.667 119.914 0.014 0.000 2.530 56 V HA 0.134 3.447 4.120 -1.345 0.000 0.282 56 V C 1.215 177.319 176.094 0.016 0.000 1.048 56 V CA -0.285 62.023 62.300 0.013 0.000 0.997 56 V CB 1.068 32.899 31.823 0.013 0.000 0.987 56 V HN 0.652 nan 8.190 nan 0.000 0.477 57 L N 3.683 124.915 121.223 0.015 0.000 2.416 57 L HA 0.494 4.027 4.340 -1.345 0.000 0.216 57 L C 1.067 177.951 176.870 0.023 0.000 1.098 57 L CA 0.960 55.812 54.840 0.020 0.000 0.840 57 L CB 0.078 42.147 42.059 0.018 0.000 0.981 57 L HN 0.917 nan 8.230 nan 0.000 0.462 58 G N -1.064 107.748 108.800 0.020 0.000 2.337 58 G HA2 0.225 3.378 3.960 -1.345 0.000 0.298 58 G HA3 0.225 3.378 3.960 -1.345 0.000 0.298 58 G C -1.968 172.941 174.900 0.016 0.000 1.335 58 G CA -0.588 44.524 45.100 0.020 0.000 0.875 58 G HN -0.238 nan 8.290 nan 0.000 0.579 59 K N -1.256 119.153 120.400 0.014 0.000 2.426 59 K HA 0.921 4.434 4.320 -1.345 0.000 0.251 59 K C 0.306 176.906 176.600 0.001 0.000 0.941 59 K CA 0.299 56.591 56.287 0.009 0.000 0.808 59 K CB 1.507 34.013 32.500 0.009 0.000 1.265 59 K HN 2.127 nan 8.250 nan 0.000 0.432 60 G N -0.392 108.401 108.800 -0.010 0.000 2.911 60 G HA2 0.292 3.445 3.960 -1.345 0.000 0.299 60 G HA3 0.292 3.445 3.960 -1.345 0.000 0.299 60 G C 0.846 175.689 174.900 -0.096 0.000 1.283 60 G CA 0.135 45.208 45.100 -0.045 0.000 0.805 60 G HN 0.889 nan 8.290 nan 0.000 0.548 61 S N -0.880 114.690 115.700 -0.217 0.000 2.423 61 S HA -0.001 3.662 4.470 -1.345 0.000 0.231 61 S C 1.671 176.050 174.600 -0.367 0.000 1.014 61 S CA 1.512 59.504 58.200 -0.347 0.000 0.965 61 S CB -0.341 62.547 63.200 -0.519 0.000 0.785 61 S HN 0.301 nan 8.310 nan 0.000 0.495 62 F N 1.926 121.863 119.950 -0.022 0.000 2.656 62 F HA 0.544 4.264 4.527 -1.345 0.000 0.291 62 F C 1.724 177.475 175.800 -0.081 0.000 1.122 62 F CA 0.030 57.987 58.000 -0.071 0.000 1.427 62 F CB -0.096 38.820 39.000 -0.140 0.000 1.125 62 F HN 0.559 nan 8.300 nan 0.000 0.583 63 G N -0.653 108.195 108.800 0.080 0.000 2.441 63 G HA2 0.084 3.237 3.960 -1.345 0.000 0.222 63 G HA3 0.084 3.237 3.960 -1.345 0.000 0.222 63 G C -1.382 173.528 174.900 0.016 0.000 1.254 63 G CA -0.937 44.185 45.100 0.037 0.000 0.959 63 G HN -0.065 nan 8.290 nan 0.000 0.474 64 E N -0.718 119.478 120.200 -0.007 0.000 2.214 64 E HA 0.563 4.106 4.350 -1.345 0.000 0.274 64 E C -0.835 175.753 176.600 -0.020 0.000 0.977 64 E CA -0.611 55.781 56.400 -0.013 0.000 0.827 64 E CB 2.394 32.078 29.700 -0.027 0.000 1.130 64 E HN 0.267 nan 8.360 nan 0.000 0.394 65 V N 4.913 124.825 119.914 -0.004 0.000 2.328 65 V HA 0.341 3.654 4.120 -1.345 0.000 0.278 65 V C -0.296 175.796 176.094 -0.003 0.000 1.021 65 V CA -0.462 61.836 62.300 -0.003 0.000 0.838 65 V CB 0.737 32.569 31.823 0.015 0.000 0.999 65 V HN 0.513 nan 8.190 nan 0.000 0.447 66 I N 5.256 125.822 120.570 -0.007 0.000 2.404 66 I HA 0.383 3.746 4.170 -1.345 0.000 0.293 66 I C -0.326 175.801 176.117 0.017 0.000 0.992 66 I CA -0.715 60.590 61.300 0.008 0.000 1.149 66 I CB 1.899 39.908 38.000 0.014 0.000 1.315 66 I HN 0.463 nan 8.210 nan 0.000 0.446 67 L N 7.307 128.542 121.223 0.019 0.000 2.433 67 L HA 0.324 3.857 4.340 -1.345 0.000 0.275 67 L C -0.724 176.170 176.870 0.040 0.000 1.128 67 L CA 0.591 55.442 54.840 0.019 0.000 0.875 67 L CB -0.156 41.912 42.059 0.014 0.000 1.171 67 L HN 0.666 nan 8.230 nan 0.000 0.463 68 C N 4.394 123.724 119.300 0.050 0.000 2.667 68 C HA 0.637 4.290 4.460 -1.345 0.000 0.323 68 C C -0.127 174.928 174.990 0.109 0.000 1.214 68 C CA -1.049 58.019 59.018 0.085 0.000 1.721 68 C CB 1.792 29.598 27.740 0.111 0.000 2.275 68 C HN 0.861 nan 8.230 nan 0.000 0.491 69 K N 1.241 121.716 120.400 0.125 0.000 2.324 69 K HA 0.281 3.794 4.320 -1.345 0.000 0.253 69 K C -0.782 175.900 176.600 0.138 0.000 0.932 69 K CA -0.302 56.054 56.287 0.115 0.000 0.799 69 K CB 1.023 33.549 32.500 0.043 0.000 1.154 69 K HN 0.807 nan 8.250 nan 0.000 0.425 70 D N 3.134 123.604 120.400 0.116 0.000 2.425 70 D HA 0.006 3.839 4.640 -1.345 0.000 0.247 70 D C 0.300 176.516 176.300 -0.140 0.000 1.147 70 D CA 0.492 54.431 54.000 -0.101 0.000 0.879 70 D CB 1.118 41.871 40.800 -0.079 0.000 1.179 70 D HN 0.538 nan 8.370 nan 0.000 0.456 71 K N 2.801 123.063 120.400 -0.230 0.000 2.283 71 K HA -0.042 3.471 4.320 -1.345 0.000 0.202 71 K C 1.606 178.128 176.600 -0.131 0.000 1.048 71 K CA 0.750 56.937 56.287 -0.168 0.000 0.948 71 K CB 0.416 32.798 32.500 -0.198 0.000 0.742 71 K HN 0.508 nan 8.250 nan 0.000 0.458 72 I N -0.335 120.150 120.570 -0.142 0.000 2.681 72 I HA -0.158 3.205 4.170 -1.345 0.000 0.247 72 I C 2.392 178.463 176.117 -0.077 0.000 1.091 72 I CA 1.036 62.274 61.300 -0.103 0.000 1.442 72 I CB -0.082 37.855 38.000 -0.105 0.000 1.219 72 I HN 0.118 nan 8.210 nan 0.000 0.451 73 T N -1.637 112.869 114.554 -0.078 0.000 3.081 73 T HA 0.174 3.717 4.350 -1.345 0.000 0.255 73 T C 1.642 176.321 174.700 -0.036 0.000 1.113 73 T CA 0.592 62.660 62.100 -0.053 0.000 1.082 73 T CB 0.182 69.017 68.868 -0.054 0.000 0.939 73 T HN 0.565 nan 8.240 nan 0.000 0.506 74 G N 0.959 109.738 108.800 -0.035 0.000 2.168 74 G HA2 -0.303 2.850 3.960 -1.345 0.000 0.263 74 G HA3 -0.303 2.850 3.960 -1.345 0.000 0.263 74 G C -0.059 174.847 174.900 0.010 0.000 0.977 74 G CA 0.327 45.418 45.100 -0.015 0.000 0.659 74 G HN 0.782 nan 8.290 nan 0.000 0.533 75 Q N 0.875 120.686 119.800 0.018 0.000 2.274 75 Q HA 0.200 3.733 4.340 -1.345 0.000 0.280 75 Q C 0.242 176.303 176.000 0.102 0.000 1.047 75 Q CA 0.346 56.178 55.803 0.048 0.000 0.907 75 Q CB 0.242 28.995 28.738 0.026 0.000 1.171 75 Q HN 0.629 nan 8.270 nan 0.000 0.381 76 E N 2.210 122.463 120.200 0.087 0.000 2.331 76 E HA 0.287 3.830 4.350 -1.345 0.000 0.272 76 E C -0.621 176.049 176.600 0.116 0.000 1.036 76 E CA -0.315 56.137 56.400 0.087 0.000 0.864 76 E CB 0.721 30.449 29.700 0.047 0.000 1.035 76 E HN 0.673 nan 8.360 nan 0.000 0.408 77 C N -0.224 119.130 119.300 0.091 0.000 3.311 77 C HA 0.800 4.453 4.460 -1.345 0.000 0.325 77 C C -0.410 174.565 174.990 -0.026 0.000 1.352 77 C CA -1.280 57.771 59.018 0.054 0.000 1.308 77 C CB 0.411 28.259 27.740 0.181 0.000 1.619 77 C HN 0.763 nan 8.230 nan 0.000 0.469 78 A N 0.942 123.710 122.820 -0.085 0.000 2.260 78 A HA 0.699 4.212 4.320 -1.345 0.000 0.308 78 A C -0.524 177.025 177.584 -0.059 0.000 1.254 78 A CA -0.312 51.684 52.037 -0.068 0.000 0.874 78 A CB 0.221 19.170 19.000 -0.085 0.000 1.153 78 A HN 1.263 nan 8.150 nan 0.000 0.527 79 V N 2.724 122.617 119.914 -0.035 0.000 2.384 79 V HA 0.621 3.934 4.120 -1.345 0.000 0.287 79 V C 0.611 176.677 176.094 -0.047 0.000 1.020 79 V CA -0.405 61.872 62.300 -0.038 0.000 0.850 79 V CB 1.149 32.958 31.823 -0.025 0.000 0.987 79 V HN 1.009 nan 8.190 nan 0.000 0.436 80 K N 4.055 124.431 120.400 -0.039 0.000 2.262 80 K HA 0.672 4.185 4.320 -1.345 0.000 0.282 80 K C -0.657 175.872 176.600 -0.118 0.000 1.066 80 K CA -0.364 55.893 56.287 -0.050 0.000 0.901 80 K CB 1.242 33.731 32.500 -0.019 0.000 1.089 80 K HN 0.556 nan 8.250 nan 0.000 0.476 81 V N 4.042 123.864 119.914 -0.154 0.000 2.350 81 V HA 0.458 3.771 4.120 -1.345 0.000 0.276 81 V C -0.120 175.886 176.094 -0.147 0.000 1.028 81 V CA -0.665 61.469 62.300 -0.275 0.000 0.860 81 V CB 0.674 32.301 31.823 -0.327 0.000 0.990 81 V HN 0.786 nan 8.190 nan 0.000 0.453 82 I N 3.759 124.248 120.570 -0.134 0.000 2.382 82 I HA 0.306 3.669 4.170 -1.345 0.000 0.286 82 I C 0.415 176.559 176.117 0.045 0.000 1.002 82 I CA -0.172 61.100 61.300 -0.045 0.000 1.135 82 I CB 1.892 39.767 38.000 -0.209 0.000 1.288 82 I HN 0.586 nan 8.210 nan 0.000 0.448 83 S N 5.379 121.112 115.700 0.055 0.000 2.505 83 S HA 0.173 3.836 4.470 -1.345 0.000 0.276 83 S C 1.169 175.677 174.600 -0.154 0.000 1.274 83 S CA -0.247 57.837 58.200 -0.193 0.000 1.053 83 S CB 0.668 63.783 63.200 -0.142 0.000 0.919 83 S HN 0.605 nan 8.310 nan 0.000 0.490 84 K N 3.558 123.787 120.400 -0.286 0.000 2.097 84 K HA -0.101 3.412 4.320 -1.345 0.000 0.205 84 K C 2.739 179.299 176.600 -0.068 0.000 1.050 84 K CA 1.324 57.531 56.287 -0.134 0.000 0.938 84 K CB -0.238 32.101 32.500 -0.268 0.000 0.718 84 K HN 0.679 nan 8.250 nan 0.000 0.442 85 R N 1.428 121.844 120.500 -0.140 0.000 2.115 85 R HA -0.086 3.447 4.340 -1.345 0.000 0.226 85 R C 1.812 178.092 176.300 -0.033 0.000 1.100 85 R CA 1.565 57.616 56.100 -0.082 0.000 0.980 85 R CB -0.898 29.335 30.300 -0.111 0.000 0.875 85 R HN 0.345 nan 8.270 nan 0.000 0.445 86 Q N -0.618 119.163 119.800 -0.032 0.000 2.204 86 Q HA 0.125 3.658 4.340 -1.345 0.000 0.198 86 Q C -0.359 175.677 176.000 0.060 0.000 0.946 86 Q CA 0.761 56.570 55.803 0.011 0.000 0.859 86 Q CB 0.646 29.389 28.738 0.008 0.000 0.946 86 Q HN 0.420 nan 8.270 nan 0.000 0.474 87 V N 1.477 121.449 119.914 0.096 0.000 2.357 87 V HA 0.164 3.477 4.120 -1.345 0.000 0.284 87 V C -0.369 175.865 176.094 0.233 0.000 1.018 87 V CA -0.680 61.733 62.300 0.188 0.000 0.841 87 V CB 1.278 33.239 31.823 0.229 0.000 0.991 87 V HN -0.105 nan 8.190 nan 0.000 0.437 88 K N 4.075 124.599 120.400 0.207 0.000 2.350 88 K HA 0.243 3.756 4.320 -1.345 0.000 0.279 88 K C -0.018 176.715 176.600 0.221 0.000 1.027 88 K CA -0.262 56.132 56.287 0.179 0.000 0.969 88 K CB 0.858 33.431 32.500 0.122 0.000 0.954 88 K HN 0.856 nan 8.250 nan 0.000 0.474 89 Q N 2.937 122.842 119.800 0.174 0.000 2.294 89 Q HA 0.209 3.742 4.340 -1.345 0.000 0.257 89 Q C 0.808 176.813 176.000 0.010 0.000 0.955 89 Q CA -0.112 55.739 55.803 0.080 0.000 0.936 89 Q CB 1.194 29.988 28.738 0.093 0.000 1.188 89 Q HN 0.554 nan 8.270 nan 0.000 0.420 90 K N 0.545 120.910 120.400 -0.059 0.000 2.228 90 K HA -0.037 3.476 4.320 -1.345 0.000 0.202 90 K C 0.935 177.489 176.600 -0.076 0.000 1.051 90 K CA 1.044 57.296 56.287 -0.060 0.000 0.960 90 K CB 0.324 32.770 32.500 -0.090 0.000 0.743 90 K HN 0.677 nan 8.250 nan 0.000 0.458 91 T N -0.682 113.817 114.554 -0.092 0.000 2.926 91 T HA 0.164 3.707 4.350 -1.345 0.000 0.289 91 T C -0.610 174.072 174.700 -0.029 0.000 1.054 91 T CA -1.266 60.802 62.100 -0.054 0.000 1.015 91 T CB 1.727 70.581 68.868 -0.024 0.000 1.167 91 T HN 0.044 nan 8.240 nan 0.000 0.526 92 D N 0.312 120.703 120.400 -0.014 0.000 2.362 92 D HA 0.131 3.964 4.640 -1.345 0.000 0.242 92 D C 0.919 177.213 176.300 -0.009 0.000 1.132 92 D CA -0.624 53.376 54.000 0.001 0.000 0.907 92 D CB 1.338 42.139 40.800 0.003 0.000 1.195 92 D HN 0.697 nan 8.370 nan 0.000 0.429 93 K N 0.603 121.018 120.400 0.024 0.000 2.173 93 K HA -0.232 3.282 4.320 -1.345 0.000 0.207 93 K C 1.773 178.356 176.600 -0.029 0.000 1.046 93 K CA 1.593 57.898 56.287 0.030 0.000 0.929 93 K CB 0.079 32.653 32.500 0.124 0.000 0.720 93 K HN 0.489 nan 8.250 nan 0.000 0.453 94 E N -0.662 119.526 120.200 -0.019 0.000 2.110 94 E HA -0.170 3.373 4.350 -1.345 0.000 0.193 94 E C 1.949 178.509 176.600 -0.068 0.000 0.988 94 E CA 1.211 57.590 56.400 -0.035 0.000 0.804 94 E CB -0.007 29.684 29.700 -0.016 0.000 0.745 94 E HN 0.201 nan 8.360 nan 0.000 0.458 95 S N 0.310 115.975 115.700 -0.059 0.000 2.406 95 S HA -0.101 3.562 4.470 -1.345 0.000 0.228 95 S C 1.890 176.409 174.600 -0.134 0.000 1.020 95 S CA 0.447 58.621 58.200 -0.043 0.000 0.965 95 S CB -0.025 63.183 63.200 0.014 0.000 0.798 95 S HN 0.161 nan 8.310 nan 0.000 0.488 96 L N 1.581 122.638 121.223 -0.277 0.000 2.044 96 L HA 0.198 3.731 4.340 -1.345 0.000 0.205 96 L C 2.036 178.562 176.870 -0.573 0.000 1.075 96 L CA 1.671 56.125 54.840 -0.644 0.000 0.747 96 L CB -0.730 40.964 42.059 -0.609 0.000 0.903 96 L HN 0.353 nan 8.230 nan 0.000 0.435 97 L N -0.810 120.182 121.223 -0.385 0.000 2.191 97 L HA -0.153 3.380 4.340 -1.345 0.000 0.212 97 L C 2.771 179.491 176.870 -0.251 0.000 1.103 97 L CA 0.782 55.419 54.840 -0.338 0.000 0.769 97 L CB -0.517 41.443 42.059 -0.164 0.000 0.908 97 L HN 0.249 nan 8.230 nan 0.000 0.438 98 R N -0.085 120.298 120.500 -0.194 0.000 2.062 98 R HA -0.152 3.381 4.340 -1.345 0.000 0.229 98 R C 2.127 178.343 176.300 -0.140 0.000 1.128 98 R CA 1.278 57.300 56.100 -0.130 0.000 0.960 98 R CB -0.238 30.013 30.300 -0.082 0.000 0.855 98 R HN 0.375 nan 8.270 nan 0.000 0.432 99 E N 0.370 120.460 120.200 -0.184 0.000 2.110 99 E HA -0.124 3.419 4.350 -1.345 0.000 0.193 99 E C 1.966 178.460 176.600 -0.177 0.000 0.988 99 E CA 0.908 57.219 56.400 -0.148 0.000 0.804 99 E CB 0.128 29.756 29.700 -0.119 0.000 0.745 99 E HN -0.013 nan 8.360 nan 0.000 0.458 100 V N 0.814 120.551 119.914 -0.296 0.000 2.287 100 V HA -0.296 3.017 4.120 -1.345 0.000 0.248 100 V C 2.485 178.494 176.094 -0.142 0.000 1.053 100 V CA 2.179 64.311 62.300 -0.279 0.000 1.027 100 V CB -0.557 30.930 31.823 -0.561 0.000 0.646 100 V HN 0.342 nan 8.190 nan 0.000 0.447 101 Q N -0.400 119.322 119.800 -0.130 0.000 2.124 101 Q HA -0.203 3.330 4.340 -1.345 0.000 0.202 101 Q C 1.919 177.901 176.000 -0.031 0.000 0.977 101 Q CA 1.927 57.693 55.803 -0.061 0.000 0.850 101 Q CB -0.541 28.163 28.738 -0.058 0.000 0.901 101 Q HN 0.555 nan 8.270 nan 0.000 0.429 102 L N -0.566 120.632 121.223 -0.041 0.000 2.027 102 L HA -0.055 3.478 4.340 -1.345 0.000 0.206 102 L C 1.952 178.826 176.870 0.007 0.000 1.074 102 L CA 1.561 56.391 54.840 -0.017 0.000 0.745 102 L CB -0.476 41.567 42.059 -0.026 0.000 0.898 102 L HN 0.344 nan 8.230 nan 0.000 0.433 103 L N -0.649 120.575 121.223 0.002 0.000 2.131 103 L HA -0.237 3.296 4.340 -1.345 0.000 0.210 103 L C 2.518 179.428 176.870 0.066 0.000 1.092 103 L CA 1.386 56.248 54.840 0.036 0.000 0.759 103 L CB -0.584 41.490 42.059 0.025 0.000 0.903 103 L HN 0.227 nan 8.230 nan 0.000 0.435 104 K N -0.389 120.045 120.400 0.058 0.000 2.148 104 K HA -0.171 3.342 4.320 -1.345 0.000 0.204 104 K C 2.070 178.726 176.600 0.094 0.000 1.050 104 K CA 1.136 57.476 56.287 0.089 0.000 0.942 104 K CB -0.042 32.503 32.500 0.074 0.000 0.724 104 K HN 0.415 nan 8.250 nan 0.000 0.446 105 Q N 0.187 120.031 119.800 0.074 0.000 2.389 105 Q HA 0.077 3.610 4.340 -1.345 0.000 0.204 105 Q C 0.107 176.175 176.000 0.113 0.000 0.944 105 Q CA 0.206 56.056 55.803 0.078 0.000 0.908 105 Q CB 0.224 28.994 28.738 0.052 0.000 1.002 105 Q HN 0.249 nan 8.270 nan 0.000 0.493 106 L N 1.214 122.521 121.223 0.139 0.000 2.375 106 L HA 0.286 3.819 4.340 -1.345 0.000 0.271 106 L C -0.201 176.790 176.870 0.202 0.000 1.107 106 L CA -0.073 54.912 54.840 0.242 0.000 0.806 106 L CB 0.776 43.007 42.059 0.286 0.000 1.146 106 L HN -0.044 nan 8.230 nan 0.000 0.447 107 D N 1.038 121.537 120.400 0.166 0.000 2.890 107 D HA 0.307 4.140 4.640 -1.345 0.000 0.233 107 D C -1.374 174.740 176.300 -0.310 0.000 1.306 107 D CA -0.362 53.628 54.000 -0.016 0.000 0.929 107 D CB 2.244 43.047 40.800 0.005 0.000 1.512 107 D HN 0.480 nan 8.370 nan 0.000 0.568 108 H N 2.615 121.461 119.070 -0.374 0.000 2.954 108 H HA 0.208 3.957 4.556 -1.345 0.000 0.361 108 H C -2.186 173.010 175.328 -0.220 0.000 1.122 108 H CA -1.510 54.245 56.048 -0.489 0.000 1.217 108 H CB 2.953 32.265 29.762 -0.749 0.000 1.776 108 H HN 0.059 nan 8.280 nan 0.000 0.533 109 P HA -0.046 nan 4.420 nan 0.000 0.225 109 P C 0.006 177.274 177.300 -0.053 0.000 1.148 109 P CA 0.981 63.939 63.100 -0.235 0.000 0.779 109 P CB 0.363 31.901 31.700 -0.271 0.000 0.780 110 N N -0.792 118.024 118.700 0.194 0.000 2.251 110 N HA 0.136 4.069 4.740 -1.345 0.000 0.217 110 N C -0.207 175.373 175.510 0.116 0.000 1.124 110 N CA -0.150 53.006 53.050 0.177 0.000 0.843 110 N CB 0.336 38.949 38.487 0.210 0.000 1.024 110 N HN 0.047 nan 8.380 nan 0.000 0.501 111 I N 1.129 121.761 120.570 0.104 0.000 2.498 111 I HA 0.223 3.586 4.170 -1.345 0.000 0.290 111 I C -0.137 176.035 176.117 0.092 0.000 1.032 111 I CA -0.798 60.550 61.300 0.079 0.000 1.073 111 I CB 1.641 39.660 38.000 0.031 0.000 1.251 111 I HN 0.145 nan 8.210 nan 0.000 0.426 112 M N 5.073 124.756 119.600 0.138 0.000 2.269 112 M HA 0.023 3.696 4.480 -1.345 0.000 0.350 112 M C 0.006 176.400 176.300 0.156 0.000 1.429 112 M CA 0.046 55.495 55.300 0.248 0.000 1.063 112 M CB 0.283 33.069 32.600 0.311 0.000 1.841 112 M HN 0.448 nan 8.290 nan 0.000 0.455 113 K N 4.981 125.454 120.400 0.122 0.000 2.339 113 K HA 0.243 3.756 4.320 -1.345 0.000 0.286 113 K C -1.290 175.228 176.600 -0.137 0.000 1.050 113 K CA -0.303 55.999 56.287 0.025 0.000 0.956 113 K CB 0.515 33.067 32.500 0.086 0.000 0.990 113 K HN 0.667 nan 8.250 nan 0.000 0.475 114 L N 6.840 128.057 121.223 -0.010 0.000 2.260 114 L HA 0.253 3.786 4.340 -1.345 0.000 0.289 114 L C -0.342 176.608 176.870 0.133 0.000 1.057 114 L CA 0.170 55.014 54.840 0.007 0.000 0.811 114 L CB 0.327 42.429 42.059 0.072 0.000 1.184 114 L HN 0.712 nan 8.230 nan 0.000 0.429 115 Y N 2.250 122.625 120.300 0.124 0.000 2.201 115 Y HA 0.283 4.027 4.550 -1.344 0.000 0.292 115 Y C 0.829 176.821 175.900 0.154 0.000 1.119 115 Y CA 0.165 58.346 58.100 0.135 0.000 1.127 115 Y CB 0.094 38.646 38.460 0.154 0.000 1.019 115 Y HN 0.487 nan 8.280 nan 0.000 0.514 116 E N -1.365 119.058 120.200 0.371 0.000 2.446 116 E HA 0.334 3.877 4.350 -1.345 0.000 0.276 116 E C -1.906 174.886 176.600 0.320 0.000 0.969 116 E CA -0.884 55.694 56.400 0.298 0.000 0.800 116 E CB 2.710 32.675 29.700 0.442 0.000 1.341 116 E HN -0.059 nan 8.360 nan 0.000 0.460 117 F N 1.187 121.132 119.950 -0.008 0.000 2.573 117 F HA 0.571 4.291 4.527 -1.345 0.000 0.316 117 F C -1.880 173.852 175.800 -0.113 0.000 1.148 117 F CA -0.580 57.454 58.000 0.057 0.000 0.940 117 F CB 0.923 39.944 39.000 0.035 0.000 1.214 117 F HN 0.346 nan 8.300 nan 0.000 0.448 118 F N 3.490 123.278 119.950 -0.270 0.000 2.579 118 F HA 0.616 4.335 4.527 -1.345 0.000 0.324 118 F C -0.466 175.206 175.800 -0.214 0.000 1.058 118 F CA -0.712 57.232 58.000 -0.093 0.000 0.944 118 F CB 2.169 41.231 39.000 0.102 0.000 1.245 118 F HN 0.441 nan 8.300 nan 0.000 0.477 119 E N 1.304 121.639 120.200 0.224 0.000 2.335 119 E HA 0.297 3.840 4.350 -1.345 0.000 0.280 119 E C -1.972 174.758 176.600 0.216 0.000 0.918 119 E CA -0.627 55.874 56.400 0.168 0.000 0.765 119 E CB 2.193 31.987 29.700 0.156 0.000 1.218 119 E HN 0.711 nan 8.360 nan 0.000 0.425 120 D N 2.494 123.002 120.400 0.180 0.000 2.898 120 D HA 0.203 4.036 4.640 -1.345 0.000 0.266 120 D C 0.785 177.104 176.300 0.031 0.000 1.173 120 D CA -0.540 53.551 54.000 0.151 0.000 1.078 120 D CB 0.235 41.180 40.800 0.242 0.000 1.326 120 D HN 0.303 nan 8.370 nan 0.000 0.622 121 K N -0.817 119.602 120.400 0.032 0.000 2.032 121 K HA 0.065 3.578 4.320 -1.345 0.000 0.209 121 K C 1.554 178.075 176.600 -0.132 0.000 1.048 121 K CA 2.033 58.302 56.287 -0.030 0.000 0.927 121 K CB -0.717 31.782 32.500 -0.002 0.000 0.712 121 K HN 0.551 nan 8.250 nan 0.000 0.441 122 G N -2.118 106.570 108.800 -0.186 0.000 3.695 122 G HA2 0.207 3.360 3.960 -1.345 0.000 0.277 122 G HA3 0.207 3.360 3.960 -1.345 0.000 0.277 122 G C -0.781 173.637 174.900 -0.804 0.000 1.001 122 G CA -0.284 44.536 45.100 -0.467 0.000 0.837 122 G HN 0.144 nan 8.290 nan 0.000 0.492 123 Y N -1.192 118.890 120.300 -0.363 0.000 2.597 123 Y HA 0.650 4.393 4.550 -1.345 0.000 0.340 123 Y C -0.791 174.668 175.900 -0.735 0.000 1.097 123 Y CA -1.421 56.343 58.100 -0.561 0.000 1.037 123 Y CB 1.730 39.772 38.460 -0.698 0.000 1.305 123 Y HN -0.056 nan 8.280 nan 0.000 0.463 124 F N 0.822 120.576 119.950 -0.327 0.000 2.492 124 F HA 0.584 4.304 4.527 -1.345 0.000 0.327 124 F C -1.128 174.299 175.800 -0.621 0.000 1.079 124 F CA -1.021 56.767 58.000 -0.354 0.000 0.967 124 F CB 1.405 40.357 39.000 -0.080 0.000 1.169 124 F HN 0.280 nan 8.300 nan 0.000 0.472 125 Y N 3.020 123.240 120.300 -0.132 0.000 2.363 125 Y HA 0.460 4.203 4.550 -1.345 0.000 0.325 125 Y C -0.748 175.127 175.900 -0.041 0.000 0.984 125 Y CA -0.818 57.173 58.100 -0.182 0.000 1.248 125 Y CB 1.153 39.406 38.460 -0.344 0.000 1.116 125 Y HN 0.309 nan 8.280 nan 0.000 0.470 126 L N 5.018 126.309 121.223 0.113 0.000 2.270 126 L HA 0.451 3.984 4.340 -1.345 0.000 0.286 126 L C -0.613 176.327 176.870 0.117 0.000 1.059 126 L CA -0.809 54.137 54.840 0.177 0.000 0.839 126 L CB 0.499 42.639 42.059 0.134 0.000 1.221 126 L HN 0.363 nan 8.230 nan 0.000 0.431 127 V N 2.922 122.941 119.914 0.175 0.000 2.385 127 V HA 0.712 4.025 4.120 -1.345 0.000 0.269 127 V C 0.735 176.850 176.094 0.034 0.000 1.043 127 V CA -0.159 62.198 62.300 0.095 0.000 0.906 127 V CB 0.845 32.752 31.823 0.140 0.000 0.995 127 V HN 0.863 nan 8.190 nan 0.000 0.467 128 G N 3.341 112.048 108.800 -0.154 0.000 2.827 128 G HA2 0.526 3.679 3.960 -1.345 0.000 0.296 128 G HA3 0.526 3.679 3.960 -1.345 0.000 0.296 128 G C -1.093 173.364 174.900 -0.739 0.000 1.362 128 G CA -0.623 44.167 45.100 -0.516 0.000 0.809 128 G HN 0.577 nan 8.290 nan 0.000 0.522 129 E N -0.840 118.845 120.200 -0.859 0.000 2.383 129 E HA 0.359 3.902 4.350 -1.345 0.000 0.264 129 E C -0.612 175.591 176.600 -0.662 0.000 1.050 129 E CA -0.301 55.725 56.400 -0.623 0.000 0.896 129 E CB 1.490 30.951 29.700 -0.397 0.000 0.982 129 E HN 0.283 nan 8.360 nan 0.000 0.424 130 V N 5.457 125.022 119.914 -0.583 0.000 2.472 130 V HA 0.346 3.659 4.120 -1.345 0.000 0.290 130 V C -1.531 174.115 176.094 -0.747 0.000 1.037 130 V CA -0.358 61.628 62.300 -0.523 0.000 0.908 130 V CB 0.584 32.293 31.823 -0.189 0.000 0.985 130 V HN 0.559 nan 8.190 nan 0.000 0.454 131 Y N 3.285 123.604 120.300 0.031 0.000 2.376 131 Y HA 0.480 4.223 4.550 -1.344 0.000 0.340 131 Y C 1.081 177.001 175.900 0.033 0.000 0.965 131 Y CA -0.579 57.542 58.100 0.035 0.000 1.078 131 Y CB 2.161 40.642 38.460 0.034 0.000 1.193 131 Y HN 0.674 nan 8.280 nan 0.000 0.452 132 T N -3.265 111.382 114.554 0.156 0.000 3.054 132 T HA 0.163 3.706 4.350 -1.345 0.000 0.255 132 T C 1.664 176.420 174.700 0.094 0.000 1.035 132 T CA 0.434 62.592 62.100 0.096 0.000 0.941 132 T CB 0.047 68.954 68.868 0.064 0.000 1.026 132 T HN 0.813 nan 8.240 nan 0.000 0.533 133 G N 1.153 110.021 108.800 0.114 0.000 2.534 133 G HA2 0.422 3.575 3.960 -1.345 0.000 0.217 133 G HA3 0.422 3.575 3.960 -1.345 0.000 0.217 133 G C 1.049 175.993 174.900 0.074 0.000 1.128 133 G CA 0.128 45.279 45.100 0.086 0.000 0.784 133 G HN 1.109 nan 8.290 nan 0.000 0.542 134 G N -0.309 108.540 108.800 0.082 0.000 2.681 134 G HA2 -0.186 2.967 3.960 -1.345 0.000 0.220 134 G HA3 -0.186 2.967 3.960 -1.345 0.000 0.220 134 G C -0.435 174.501 174.900 0.061 0.000 1.353 134 G CA -0.313 44.827 45.100 0.067 0.000 0.872 134 G HN 0.473 nan 8.290 nan 0.000 0.557 135 E N -0.009 120.222 120.200 0.051 0.000 2.338 135 E HA 0.356 3.899 4.350 -1.345 0.000 0.272 135 E C 1.554 178.193 176.600 0.066 0.000 1.029 135 E CA -0.237 56.185 56.400 0.037 0.000 0.872 135 E CB 1.530 31.240 29.700 0.017 0.000 1.015 135 E HN 0.648 nan 8.360 nan 0.000 0.417 136 L N 3.962 125.223 121.223 0.063 0.000 2.010 136 L HA -0.277 3.256 4.340 -1.345 0.000 0.219 136 L C 1.564 178.579 176.870 0.242 0.000 1.077 136 L CA 1.987 56.907 54.840 0.132 0.000 0.773 136 L CB -0.379 41.759 42.059 0.132 0.000 0.892 136 L HN 0.599 nan 8.230 nan 0.000 0.436 137 F N 0.172 120.115 119.950 -0.012 0.000 2.269 137 F HA -0.157 3.561 4.527 -1.348 0.000 0.301 137 F C 2.362 178.146 175.800 -0.027 0.000 1.082 137 F CA 1.192 59.177 58.000 -0.025 0.000 1.360 137 F CB -1.075 37.930 39.000 0.007 0.000 1.041 137 F HN 0.269 nan 8.300 nan 0.000 0.512 138 D N -0.408 120.092 120.400 0.166 0.000 2.269 138 D HA -0.123 3.710 4.640 -1.345 0.000 0.208 138 D C 2.302 178.633 176.300 0.052 0.000 0.963 138 D CA 0.625 54.676 54.000 0.084 0.000 0.864 138 D CB -0.052 40.788 40.800 0.067 0.000 0.936 138 D HN 0.280 nan 8.370 nan 0.000 0.505 139 E N 0.789 121.027 120.200 0.062 0.000 2.042 139 E HA -0.040 3.503 4.350 -1.345 0.000 0.189 139 E C 2.362 178.971 176.600 0.015 0.000 0.974 139 E CA 0.152 56.578 56.400 0.045 0.000 0.806 139 E CB -0.061 29.677 29.700 0.063 0.000 0.769 139 E HN 0.227 nan 8.360 nan 0.000 0.451 140 I N 2.351 122.914 120.570 -0.011 0.000 2.145 140 I HA -0.327 3.036 4.170 -1.345 0.000 0.244 140 I C 2.681 178.705 176.117 -0.155 0.000 1.075 140 I CA 1.615 62.835 61.300 -0.133 0.000 1.332 140 I CB -0.689 37.088 38.000 -0.372 0.000 1.033 140 I HN 0.245 nan 8.210 nan 0.000 0.410 141 I N -0.691 119.803 120.570 -0.126 0.000 2.657 141 I HA -0.209 3.154 4.170 -1.345 0.000 0.261 141 I C 2.383 178.461 176.117 -0.065 0.000 1.212 141 I CA 1.746 62.982 61.300 -0.107 0.000 1.453 141 I CB -0.520 37.434 38.000 -0.075 0.000 1.092 141 I HN 0.262 nan 8.210 nan 0.000 0.452 142 S N 0.348 116.025 115.700 -0.037 0.000 2.528 142 S HA 0.188 3.851 4.470 -1.345 0.000 0.219 142 S C 1.066 175.659 174.600 -0.011 0.000 0.985 142 S CA -0.506 57.683 58.200 -0.019 0.000 0.914 142 S CB -0.233 62.966 63.200 -0.002 0.000 0.776 142 S HN 0.464 nan 8.310 nan 0.000 0.526 143 R N 0.602 121.097 120.500 -0.010 0.000 2.539 143 R HA 0.507 4.040 4.340 -1.345 0.000 0.275 143 R C 1.420 177.725 176.300 0.007 0.000 1.077 143 R CA 0.420 56.531 56.100 0.018 0.000 1.097 143 R CB 0.541 30.882 30.300 0.069 0.000 1.018 143 R HN 0.346 nan 8.270 nan 0.000 0.483 144 K N 2.894 123.304 120.400 0.017 0.000 2.166 144 K HA 0.057 3.570 4.320 -1.345 0.000 0.201 144 K C 0.925 177.537 176.600 0.019 0.000 1.052 144 K CA 0.978 57.269 56.287 0.006 0.000 0.969 144 K CB 0.089 32.590 32.500 0.002 0.000 0.761 144 K HN 0.529 nan 8.250 nan 0.000 0.459 145 R N -1.826 118.702 120.500 0.045 0.000 2.750 145 R HA 0.724 4.257 4.340 -1.345 0.000 0.281 145 R C -1.862 174.529 176.300 0.151 0.000 0.972 145 R CA -0.847 55.292 56.100 0.064 0.000 0.912 145 R CB 1.699 32.017 30.300 0.029 0.000 1.187 145 R HN 0.257 nan 8.270 nan 0.000 0.464 146 F N 1.338 121.265 119.950 -0.037 0.000 2.630 146 F HA 0.321 4.035 4.527 -1.354 0.000 0.325 146 F C -0.663 175.123 175.800 -0.024 0.000 1.184 146 F CA -0.312 57.667 58.000 -0.035 0.000 1.011 146 F CB 1.617 40.581 39.000 -0.061 0.000 1.268 146 F HN 0.622 nan 8.300 nan 0.000 0.480 147 S N 3.184 118.621 115.700 -0.439 0.000 2.766 147 S HA 0.454 4.117 4.470 -1.345 0.000 0.307 147 S C 0.684 175.086 174.600 -0.331 0.000 1.121 147 S CA -0.603 57.440 58.200 -0.262 0.000 0.980 147 S CB 1.696 64.811 63.200 -0.142 0.000 1.159 147 S HN 0.738 nan 8.310 nan 0.000 0.546 148 E N -0.219 119.947 120.200 -0.058 0.000 2.204 148 E HA -0.078 3.465 4.350 -1.345 0.000 0.195 148 E C 1.775 178.382 176.600 0.012 0.000 0.990 148 E CA 0.887 57.335 56.400 0.079 0.000 0.821 148 E CB -0.270 29.532 29.700 0.171 0.000 0.750 148 E HN 0.457 nan 8.360 nan 0.000 0.477 149 V N 1.751 121.666 119.914 0.002 0.000 2.307 149 V HA -0.234 3.079 4.120 -1.345 0.000 0.245 149 V C 1.762 177.746 176.094 -0.183 0.000 1.045 149 V CA 1.795 64.057 62.300 -0.063 0.000 1.024 149 V CB -0.366 31.420 31.823 -0.062 0.000 0.651 149 V HN 0.210 nan 8.190 nan 0.000 0.449 150 D N 0.715 120.930 120.400 -0.309 0.000 2.106 150 D HA -0.193 3.640 4.640 -1.345 0.000 0.191 150 D C 2.231 178.361 176.300 -0.284 0.000 0.997 150 D CA 1.896 55.656 54.000 -0.401 0.000 0.834 150 D CB -0.363 39.950 40.800 -0.811 0.000 0.956 150 D HN 0.443 nan 8.370 nan 0.000 0.448 151 A N 1.102 123.718 122.820 -0.340 0.000 1.902 151 A HA -0.063 3.450 4.320 -1.345 0.000 0.217 151 A C 2.331 180.019 177.584 0.173 0.000 1.181 151 A CA 2.412 54.528 52.037 0.132 0.000 0.623 151 A CB -0.659 18.509 19.000 0.280 0.000 0.818 151 A HN 0.262 nan 8.150 nan 0.000 0.443 152 A N -0.448 122.341 122.820 -0.051 0.000 1.898 152 A HA -0.103 3.410 4.320 -1.345 0.000 0.216 152 A C 2.245 179.750 177.584 -0.131 0.000 1.181 152 A CA 1.361 53.202 52.037 -0.326 0.000 0.620 152 A CB -0.414 18.005 19.000 -0.968 0.000 0.819 152 A HN 0.529 nan 8.150 nan 0.000 0.442 153 R N -0.707 119.734 120.500 -0.099 0.000 2.092 153 R HA -0.006 3.527 4.340 -1.345 0.000 0.231 153 R C 1.952 178.265 176.300 0.022 0.000 1.119 153 R CA 1.423 57.498 56.100 -0.043 0.000 0.970 153 R CB -0.433 29.837 30.300 -0.049 0.000 0.864 153 R HN 0.556 nan 8.270 nan 0.000 0.440 154 I N 0.226 120.837 120.570 0.068 0.000 2.142 154 I HA -0.280 3.083 4.170 -1.345 0.000 0.240 154 I C 2.113 178.304 176.117 0.123 0.000 1.078 154 I CA 1.152 62.525 61.300 0.122 0.000 1.343 154 I CB -0.103 38.022 38.000 0.208 0.000 1.046 154 I HN 0.071 nan 8.210 nan 0.000 0.405 155 I N 0.328 120.989 120.570 0.151 0.000 2.493 155 I HA -0.223 3.140 4.170 -1.345 0.000 0.254 155 I C 2.556 178.748 176.117 0.125 0.000 1.160 155 I CA 1.264 62.663 61.300 0.166 0.000 1.445 155 I CB -0.421 37.730 38.000 0.251 0.000 1.086 155 I HN 0.066 nan 8.210 nan 0.000 0.433 156 R N -0.165 120.388 120.500 0.087 0.000 2.075 156 R HA -0.165 3.368 4.340 -1.345 0.000 0.232 156 R C 2.189 178.532 176.300 0.072 0.000 1.126 156 R CA 1.395 57.537 56.100 0.069 0.000 0.963 156 R CB -0.104 30.215 30.300 0.031 0.000 0.858 156 R HN 0.453 nan 8.270 nan 0.000 0.435 157 Q N -0.281 119.560 119.800 0.068 0.000 2.050 157 Q HA -0.145 3.388 4.340 -1.345 0.000 0.202 157 Q C 2.179 178.225 176.000 0.076 0.000 0.980 157 Q CA 1.869 57.715 55.803 0.072 0.000 0.840 157 Q CB 0.001 28.773 28.738 0.057 0.000 0.898 157 Q HN 0.202 nan 8.270 nan 0.000 0.424 158 V N 1.260 121.219 119.914 0.075 0.000 2.261 158 V HA -0.277 3.037 4.120 -1.345 0.000 0.246 158 V C 2.296 178.429 176.094 0.064 0.000 1.047 158 V CA 1.603 63.946 62.300 0.072 0.000 1.015 158 V CB -0.610 31.255 31.823 0.070 0.000 0.642 158 V HN 0.346 nan 8.190 nan 0.000 0.446 159 L N 0.187 121.452 121.223 0.070 0.000 2.042 159 L HA -0.201 3.332 4.340 -1.345 0.000 0.210 159 L C 2.625 179.508 176.870 0.021 0.000 1.076 159 L CA 1.862 56.738 54.840 0.059 0.000 0.749 159 L CB -0.653 41.459 42.059 0.087 0.000 0.893 159 L HN 0.373 nan 8.230 nan 0.000 0.432 160 S N -0.034 115.685 115.700 0.032 0.000 2.356 160 S HA -0.126 3.537 4.470 -1.345 0.000 0.223 160 S C 2.072 176.527 174.600 -0.243 0.000 1.032 160 S CA 1.147 59.355 58.200 0.014 0.000 1.005 160 S CB -0.846 62.452 63.200 0.163 0.000 0.867 160 S HN 0.589 nan 8.310 nan 0.000 0.449 161 G N 1.943 110.583 108.800 -0.267 0.000 2.440 161 G HA2 -0.149 3.004 3.960 -1.345 0.000 0.218 161 G HA3 -0.149 3.004 3.960 -1.345 0.000 0.218 161 G C 1.360 176.058 174.900 -0.338 0.000 1.154 161 G CA 0.782 45.614 45.100 -0.448 0.000 0.767 161 G HN 0.479 nan 8.290 nan 0.000 0.552 162 I N 0.764 121.245 120.570 -0.148 0.000 2.179 162 I HA -0.190 3.173 4.170 -1.345 0.000 0.242 162 I C 3.029 178.888 176.117 -0.430 0.000 1.088 162 I CA 1.563 62.741 61.300 -0.203 0.000 1.357 162 I CB -0.587 37.358 38.000 -0.092 0.000 1.051 162 I HN 0.110 nan 8.210 nan 0.000 0.409 163 T N -0.012 114.416 114.554 -0.210 0.000 2.684 163 T HA -0.286 3.257 4.350 -1.345 0.000 0.267 163 T C 1.772 176.435 174.700 -0.063 0.000 1.036 163 T CA 1.877 63.930 62.100 -0.079 0.000 1.148 163 T CB -0.537 68.334 68.868 0.006 0.000 0.863 163 T HN 0.373 nan 8.240 nan 0.000 0.436 164 Y N 1.329 121.480 120.300 -0.248 0.000 2.145 164 Y HA -0.159 3.583 4.550 -1.346 0.000 0.286 164 Y C 2.307 178.086 175.900 -0.202 0.000 1.145 164 Y CA 1.317 59.290 58.100 -0.211 0.000 1.148 164 Y CB -0.297 37.960 38.460 -0.338 0.000 0.981 164 Y HN 0.019 nan 8.280 nan 0.000 0.507 165 M N -0.258 119.163 119.600 -0.299 0.000 2.117 165 M HA -0.227 3.446 4.480 -1.345 0.000 0.262 165 M C 2.107 178.347 176.300 -0.100 0.000 1.065 165 M CA 1.810 56.881 55.300 -0.382 0.000 1.114 165 M CB -1.735 30.291 32.600 -0.958 0.000 1.361 165 M HN 0.490 nan 8.290 nan 0.000 0.408 166 H N -0.583 118.440 119.070 -0.079 0.000 2.387 166 H HA -0.106 3.643 4.556 -1.346 0.000 0.299 166 H C 2.104 177.396 175.328 -0.061 0.000 1.090 166 H CA 0.902 56.947 56.048 -0.004 0.000 1.332 166 H CB 0.084 29.880 29.762 0.056 0.000 1.386 166 H HN 0.361 nan 8.280 nan 0.000 0.516 167 K N 0.499 120.896 120.400 -0.005 0.000 2.147 167 K HA -0.082 3.431 4.320 -1.345 0.000 0.205 167 K C 1.072 177.600 176.600 -0.120 0.000 1.049 167 K CA 0.916 57.160 56.287 -0.072 0.000 0.936 167 K CB 0.158 32.583 32.500 -0.125 0.000 0.722 167 K HN 0.325 nan 8.250 nan 0.000 0.446 168 N N 0.528 119.113 118.700 -0.191 0.000 2.276 168 N HA -0.024 3.909 4.740 -1.345 0.000 0.212 168 N C -0.123 175.343 175.510 -0.073 0.000 1.127 168 N CA 0.557 53.504 53.050 -0.172 0.000 0.834 168 N CB 0.979 39.293 38.487 -0.287 0.000 1.014 168 N HN 0.138 nan 8.380 nan 0.000 0.491 169 K N 0.524 120.911 120.400 -0.023 0.000 3.016 169 K HA -0.195 3.318 4.320 -1.345 0.000 0.262 169 K C 0.009 176.640 176.600 0.052 0.000 1.043 169 K CA 1.141 57.435 56.287 0.011 0.000 0.761 169 K CB -2.783 29.710 32.500 -0.012 0.000 1.230 169 K HN 0.418 nan 8.250 nan 0.000 0.485 170 I N 0.417 121.053 120.570 0.109 0.000 2.339 170 I HA 0.457 3.821 4.170 -1.345 0.000 0.290 170 I C 0.312 176.688 176.117 0.432 0.000 0.994 170 I CA -1.373 60.048 61.300 0.200 0.000 1.191 170 I CB 2.134 40.217 38.000 0.139 0.000 1.343 170 I HN 0.087 nan 8.210 nan 0.000 0.458 171 V N 5.506 125.637 119.914 0.362 0.000 2.483 171 V HA 0.196 3.509 4.120 -1.345 0.000 0.295 171 V C 0.814 177.054 176.094 0.242 0.000 1.035 171 V CA -0.502 62.022 62.300 0.372 0.000 0.896 171 V CB 1.588 33.531 31.823 0.199 0.000 0.986 171 V HN 0.723 nan 8.190 nan 0.000 0.447 172 H N 4.110 123.107 119.070 -0.122 0.000 2.306 172 H HA 0.057 3.808 4.556 -1.342 0.000 0.307 172 H C 2.017 177.233 175.328 -0.186 0.000 1.061 172 H CA 1.926 57.665 56.048 -0.515 0.000 1.359 172 H CB 0.346 29.432 29.762 -1.127 0.000 1.407 172 H HN 0.751 nan 8.280 nan 0.000 0.517 173 R N -0.778 119.777 120.500 0.093 0.000 2.902 173 R HA -0.152 3.381 4.340 -1.345 0.000 0.237 173 R C -0.524 175.780 176.300 0.005 0.000 0.777 173 R CA 1.841 57.934 56.100 -0.011 0.000 1.747 173 R CB -1.598 28.637 30.300 -0.107 0.000 1.248 173 R HN 0.382 nan 8.270 nan 0.000 0.577 174 D N 1.295 121.801 120.400 0.175 0.000 2.894 174 D HA 0.154 3.987 4.640 -1.345 0.000 0.273 174 D C -0.402 175.829 176.300 -0.116 0.000 1.328 174 D CA -0.216 53.836 54.000 0.087 0.000 0.845 174 D CB 0.255 41.145 40.800 0.150 0.000 1.072 174 D HN 0.073 nan 8.370 nan 0.000 0.484 175 L N 2.163 123.161 121.223 -0.374 0.000 2.410 175 L HA 0.145 3.678 4.340 -1.345 0.000 0.273 175 L C 0.257 176.908 176.870 -0.363 0.000 1.144 175 L CA 0.462 54.916 54.840 -0.645 0.000 0.863 175 L CB 0.078 41.786 42.059 -0.585 0.000 1.140 175 L HN 0.050 nan 8.230 nan 0.000 0.463 176 K N 3.229 123.355 120.400 -0.457 0.000 2.548 176 K HA 0.557 4.070 4.320 -1.345 0.000 0.282 176 K C -2.719 173.506 176.600 -0.625 0.000 1.006 176 K CA -1.678 54.192 56.287 -0.695 0.000 0.892 176 K CB 0.989 33.169 32.500 -0.535 0.000 1.499 176 K HN 0.050 nan 8.250 nan 0.000 0.433 177 P HA -0.166 nan 4.420 nan 0.000 0.218 177 P C 0.275 177.308 177.300 -0.446 0.000 1.148 177 P CA 1.410 64.044 63.100 -0.777 0.000 0.822 177 P CB 0.136 30.995 31.700 -1.402 0.000 0.784 178 E N -0.651 119.361 120.200 -0.314 0.000 2.204 178 E HA -0.155 3.388 4.350 -1.345 0.000 0.195 178 E C 1.188 177.730 176.600 -0.096 0.000 0.990 178 E CA 1.060 57.368 56.400 -0.153 0.000 0.821 178 E CB -0.985 28.659 29.700 -0.094 0.000 0.750 178 E HN 0.449 nan 8.360 nan 0.000 0.477 179 N N -0.037 118.589 118.700 -0.122 0.000 2.461 179 N HA 0.063 3.996 4.740 -1.345 0.000 0.188 179 N C -0.587 174.902 175.510 -0.035 0.000 1.134 179 N CA 0.088 53.115 53.050 -0.038 0.000 0.878 179 N CB 0.247 38.707 38.487 -0.044 0.000 0.972 179 N HN 0.054 nan 8.380 nan 0.000 0.456 180 L N 1.922 123.094 121.223 -0.085 0.000 2.283 180 L HA 0.410 3.943 4.340 -1.345 0.000 0.281 180 L C -0.679 176.173 176.870 -0.031 0.000 1.033 180 L CA -0.381 54.423 54.840 -0.060 0.000 0.848 180 L CB 0.755 42.762 42.059 -0.087 0.000 1.226 180 L HN -0.029 nan 8.230 nan 0.000 0.429 181 L N 3.870 125.078 121.223 -0.025 0.000 2.344 181 L HA 0.602 4.135 4.340 -1.345 0.000 0.272 181 L C -0.202 176.639 176.870 -0.050 0.000 1.035 181 L CA -0.718 54.118 54.840 -0.006 0.000 0.807 181 L CB 1.920 44.021 42.059 0.070 0.000 1.237 181 L HN 0.439 nan 8.230 nan 0.000 0.442 182 L N 1.047 122.276 121.223 0.010 0.000 2.334 182 L HA 0.361 3.894 4.340 -1.345 0.000 0.272 182 L C 0.846 177.750 176.870 0.056 0.000 1.020 182 L CA -0.533 54.314 54.840 0.012 0.000 0.812 182 L CB 1.735 43.820 42.059 0.043 0.000 1.264 182 L HN 0.623 nan 8.230 nan 0.000 0.439 183 E N 0.368 120.597 120.200 0.049 0.000 2.216 183 E HA -0.036 3.507 4.350 -1.345 0.000 0.192 183 E C 0.055 176.720 176.600 0.109 0.000 0.988 183 E CA 0.594 57.071 56.400 0.129 0.000 0.834 183 E CB 0.396 30.165 29.700 0.114 0.000 0.772 183 E HN 0.643 nan 8.360 nan 0.000 0.479 184 S N -0.204 115.540 115.700 0.074 0.000 2.546 184 S HA 0.287 3.950 4.470 -1.345 0.000 0.274 184 S C -0.620 174.012 174.600 0.054 0.000 1.121 184 S CA -1.057 57.180 58.200 0.061 0.000 0.887 184 S CB 1.881 65.111 63.200 0.050 0.000 1.094 184 S HN -0.046 nan 8.310 nan 0.000 0.474 185 K N 2.353 122.783 120.400 0.050 0.000 2.278 185 K HA 0.259 3.772 4.320 -1.345 0.000 0.237 185 K C -0.364 176.261 176.600 0.042 0.000 1.229 185 K CA 0.067 56.383 56.287 0.047 0.000 1.155 185 K CB -0.699 31.826 32.500 0.043 0.000 1.590 185 K HN 0.781 nan 8.250 nan 0.000 0.290 186 S N 0.536 116.263 115.700 0.044 0.000 2.607 186 S HA 0.312 3.975 4.470 -1.345 0.000 0.273 186 S C -0.798 173.832 174.600 0.049 0.000 1.148 186 S CA -1.166 57.059 58.200 0.041 0.000 0.833 186 S CB 1.603 64.824 63.200 0.034 0.000 1.130 186 S HN 0.363 nan 8.310 nan 0.000 0.470 187 K N 0.103 120.533 120.400 0.049 0.000 2.319 187 K HA 0.102 3.615 4.320 -1.345 0.000 0.265 187 K C -0.326 176.299 176.600 0.043 0.000 1.000 187 K CA 0.621 56.943 56.287 0.058 0.000 0.943 187 K CB -0.069 32.462 32.500 0.052 0.000 0.950 187 K HN 0.728 nan 8.250 nan 0.000 0.485 188 D N -0.986 119.439 120.400 0.042 0.000 3.006 188 D HA -0.221 3.612 4.640 -1.345 0.000 0.208 188 D C -0.313 176.002 176.300 0.025 0.000 1.116 188 D CA 1.350 55.365 54.000 0.025 0.000 0.998 188 D CB -1.213 39.594 40.800 0.010 0.000 1.124 188 D HN 0.661 nan 8.370 nan 0.000 0.413 189 A N 0.684 123.524 122.820 0.034 0.000 2.445 189 A HA 0.288 3.801 4.320 -1.345 0.000 0.242 189 A C 0.549 178.145 177.584 0.020 0.000 1.075 189 A CA 0.123 52.177 52.037 0.029 0.000 0.777 189 A CB 0.274 19.296 19.000 0.037 0.000 1.013 189 A HN 0.223 nan 8.150 nan 0.000 0.493 190 N N 0.552 119.256 118.700 0.007 0.000 2.458 190 N HA 0.219 4.152 4.740 -1.345 0.000 0.258 190 N C -0.636 174.851 175.510 -0.039 0.000 1.219 190 N CA 0.384 53.426 53.050 -0.014 0.000 0.902 190 N CB 0.027 38.501 38.487 -0.022 0.000 1.076 190 N HN 0.496 nan 8.380 nan 0.000 0.455 191 I N 3.333 123.880 120.570 -0.038 0.000 2.359 191 I HA 0.341 3.704 4.170 -1.345 0.000 0.294 191 I C 0.277 176.326 176.117 -0.114 0.000 0.987 191 I CA -0.682 60.584 61.300 -0.057 0.000 1.225 191 I CB 1.068 39.069 38.000 0.001 0.000 1.366 191 I HN 0.344 nan 8.210 nan 0.000 0.466 192 R N 6.881 127.248 120.500 -0.221 0.000 2.480 192 R HA 0.559 4.092 4.340 -1.345 0.000 0.306 192 R C -0.886 175.350 176.300 -0.108 0.000 0.958 192 R CA -0.858 55.078 56.100 -0.273 0.000 0.861 192 R CB 2.029 31.835 30.300 -0.823 0.000 1.171 192 R HN 0.561 nan 8.270 nan 0.000 0.445 193 I N 5.230 125.823 120.570 0.038 0.000 2.416 193 I HA 0.241 3.604 4.170 -1.345 0.000 0.288 193 I C 1.044 177.294 176.117 0.223 0.000 1.051 193 I CA -0.380 61.015 61.300 0.159 0.000 1.375 193 I CB 0.622 38.809 38.000 0.312 0.000 1.407 193 I HN 0.470 nan 8.210 nan 0.000 0.516 194 I N 2.492 123.191 120.570 0.215 0.000 2.676 194 I HA 0.494 3.857 4.170 -1.345 0.000 0.309 194 I C -0.126 176.156 176.117 0.274 0.000 0.990 194 I CA -0.468 60.968 61.300 0.227 0.000 1.168 194 I CB 1.392 39.503 38.000 0.186 0.000 1.343 194 I HN 0.600 nan 8.210 nan 0.000 0.482 195 D N 1.272 121.775 120.400 0.171 0.000 3.090 195 D HA -0.228 3.605 4.640 -1.345 0.000 0.215 195 D C -0.366 175.749 176.300 -0.309 0.000 1.140 195 D CA 0.851 54.868 54.000 0.028 0.000 0.937 195 D CB -1.580 39.299 40.800 0.132 0.000 1.108 195 D HN 0.492 nan 8.370 nan 0.000 0.420 196 F N 0.972 120.770 119.950 -0.254 0.000 2.578 196 F HA 0.356 4.076 4.527 -1.345 0.000 0.376 196 F C 2.008 177.725 175.800 -0.138 0.000 1.085 196 F CA 2.114 59.950 58.000 -0.273 0.000 1.260 196 F CB 0.810 39.804 39.000 -0.010 0.000 1.095 196 F HN 0.181 nan 8.300 nan 0.000 0.573 197 G N 3.790 112.637 108.800 0.078 0.000 2.184 197 G HA2 -0.305 2.848 3.960 -1.345 0.000 0.264 197 G HA3 -0.305 2.848 3.960 -1.345 0.000 0.264 197 G C 1.188 176.140 174.900 0.087 0.000 0.975 197 G CA 0.346 45.513 45.100 0.113 0.000 0.642 197 G HN 0.574 nan 8.290 nan 0.000 0.536 198 L N 1.691 122.918 121.223 0.005 0.000 1.989 198 L HA -0.140 3.393 4.340 -1.345 0.000 0.211 198 L C 3.282 180.144 176.870 -0.014 0.000 1.071 198 L CA 3.136 57.972 54.840 -0.008 0.000 0.749 198 L CB -1.509 40.493 42.059 -0.094 0.000 0.890 198 L HN 0.719 nan 8.230 nan 0.000 0.431 199 S N -1.213 114.515 115.700 0.047 0.000 2.380 199 S HA -0.243 3.420 4.470 -1.345 0.000 0.229 199 S C 1.841 176.446 174.600 0.007 0.000 1.043 199 S CA 2.047 60.319 58.200 0.120 0.000 1.038 199 S CB -1.125 62.140 63.200 0.109 0.000 0.872 199 S HN 0.462 nan 8.310 nan 0.000 0.456 200 T N 1.121 115.610 114.554 -0.107 0.000 2.849 200 T HA -0.094 3.450 4.350 -1.345 0.000 0.270 200 T C 1.424 175.768 174.700 -0.594 0.000 1.066 200 T CA 1.648 63.549 62.100 -0.331 0.000 1.130 200 T CB -0.414 68.190 68.868 -0.440 0.000 0.864 200 T HN 0.683 nan 8.240 nan 0.000 0.481 201 H N -1.510 117.384 119.070 -0.294 0.000 2.855 201 H HA 0.298 4.047 4.556 -1.345 0.000 0.259 201 H C -0.326 174.550 175.328 -0.754 0.000 0.972 201 H CA -0.001 55.693 56.048 -0.591 0.000 1.213 201 H CB 0.547 29.779 29.762 -0.883 0.000 1.451 201 H HN 0.321 nan 8.280 nan 0.000 0.484 202 F N 1.646 121.554 119.950 -0.070 0.000 2.507 202 F HA 0.255 3.975 4.527 -1.346 0.000 0.325 202 F C 0.549 176.450 175.800 0.169 0.000 1.116 202 F CA -1.048 56.925 58.000 -0.045 0.000 0.930 202 F CB 1.982 40.763 39.000 -0.365 0.000 1.146 202 F HN -0.133 nan 8.300 nan 0.000 0.447 203 E N 2.668 123.085 120.200 0.363 0.000 2.166 203 E HA 0.483 4.026 4.350 -1.345 0.000 0.279 203 E C -0.271 176.549 176.600 0.366 0.000 1.095 203 E CA -0.461 56.112 56.400 0.289 0.000 0.888 203 E CB 0.791 30.598 29.700 0.179 0.000 1.041 203 E HN 0.777 nan 8.360 nan 0.000 0.414 204 A N 3.897 126.904 122.820 0.311 0.000 2.448 204 A HA 0.044 3.557 4.320 -1.345 0.000 0.239 204 A C 0.346 177.921 177.584 -0.015 0.000 1.080 204 A CA -0.072 51.985 52.037 0.034 0.000 0.779 204 A CB 0.714 19.631 19.000 -0.139 0.000 1.026 204 A HN 0.619 nan 8.150 nan 0.000 0.499 205 S N 0.028 115.663 115.700 -0.108 0.000 2.515 205 S HA 0.080 3.743 4.470 -1.345 0.000 0.285 205 S C 0.911 175.483 174.600 -0.047 0.000 1.265 205 S CA -0.109 58.055 58.200 -0.059 0.000 1.079 205 S CB -0.076 63.074 63.200 -0.083 0.000 0.877 205 S HN 0.575 nan 8.310 nan 0.000 0.493 206 K N 3.019 123.410 120.400 -0.016 0.000 2.487 206 K HA 0.063 3.576 4.320 -1.345 0.000 0.192 206 K C 0.921 177.514 176.600 -0.011 0.000 1.027 206 K CA 0.265 56.545 56.287 -0.011 0.000 1.054 206 K CB -0.162 32.339 32.500 0.002 0.000 0.824 206 K HN 0.676 nan 8.250 nan 0.000 0.510 207 K N 0.938 121.330 120.400 -0.014 0.000 2.412 207 K HA 0.012 3.525 4.320 -1.345 0.000 0.281 207 K C 0.741 177.336 176.600 -0.008 0.000 1.027 207 K CA -0.108 56.174 56.287 -0.008 0.000 0.989 207 K CB 0.261 32.756 32.500 -0.008 0.000 0.935 207 K HN -0.040 nan 8.250 nan 0.000 0.475 208 M N 3.376 122.978 119.600 0.002 0.000 2.144 208 M HA -0.160 3.513 4.480 -1.345 0.000 0.260 208 M C 2.520 178.825 176.300 0.008 0.000 1.067 208 M CA 2.955 58.261 55.300 0.009 0.000 1.095 208 M CB -0.787 31.827 32.600 0.023 0.000 1.365 208 M HN 0.886 nan 8.290 nan 0.000 0.406 209 K N -0.444 119.962 120.400 0.009 0.000 2.160 209 K HA -0.169 3.344 4.320 -1.345 0.000 0.206 209 K C 1.631 178.228 176.600 -0.004 0.000 1.047 209 K CA 2.130 58.422 56.287 0.010 0.000 0.930 209 K CB -1.289 31.218 32.500 0.012 0.000 0.720 209 K HN 0.695 nan 8.250 nan 0.000 0.450 210 D N -0.743 119.644 120.400 -0.021 0.000 2.355 210 D HA 0.024 3.857 4.640 -1.345 0.000 0.206 210 D C 1.505 177.779 176.300 -0.042 0.000 1.010 210 D CA 0.421 54.393 54.000 -0.046 0.000 0.875 210 D CB 0.322 41.073 40.800 -0.081 0.000 0.966 210 D HN 0.454 nan 8.370 nan 0.000 0.512 211 K N 0.861 121.246 120.400 -0.026 0.000 2.366 211 K HA 0.025 3.538 4.320 -1.345 0.000 0.198 211 K C 1.105 177.703 176.600 -0.003 0.000 1.044 211 K CA -0.101 56.174 56.287 -0.020 0.000 0.973 211 K CB 0.249 32.737 32.500 -0.019 0.000 0.767 211 K HN 0.202 nan 8.250 nan 0.000 0.475 212 I N -0.794 119.782 120.570 0.011 0.000 2.618 212 I HA 0.126 3.489 4.170 -1.345 0.000 0.284 212 I C 0.747 176.915 176.117 0.085 0.000 1.146 212 I CA 0.726 62.045 61.300 0.033 0.000 1.425 212 I CB 0.563 38.582 38.000 0.031 0.000 1.383 212 I HN 0.314 nan 8.210 nan 0.000 0.562 213 G N 3.033 111.930 108.800 0.161 0.000 2.147 213 G HA2 -0.310 2.843 3.960 -1.345 0.000 0.244 213 G HA3 -0.310 2.843 3.960 -1.345 0.000 0.244 213 G C 0.590 175.749 174.900 0.432 0.000 1.005 213 G CA 0.650 45.991 45.100 0.400 0.000 0.713 213 G HN 1.275 nan 8.290 nan 0.000 0.515 214 T N -4.048 110.617 114.554 0.185 0.000 3.038 214 T HA 0.544 4.087 4.350 -1.345 0.000 0.244 214 T C 2.497 177.243 174.700 0.077 0.000 1.016 214 T CA 1.429 63.636 62.100 0.178 0.000 1.098 214 T CB -0.112 68.793 68.868 0.062 0.000 0.954 214 T HN 1.255 nan 8.240 nan 0.000 0.469 215 A N 0.674 123.415 122.820 -0.131 0.000 2.019 215 A HA 0.054 3.567 4.320 -1.345 0.000 0.219 215 A C 2.023 179.478 177.584 -0.215 0.000 1.164 215 A CA 1.123 53.033 52.037 -0.212 0.000 0.644 215 A CB -1.237 17.585 19.000 -0.296 0.000 0.805 215 A HN 0.680 nan 8.150 nan 0.000 0.449 216 Y N -1.933 118.249 120.300 -0.196 0.000 2.224 216 Y HA -0.245 3.497 4.550 -1.346 0.000 0.289 216 Y C 2.109 177.721 175.900 -0.480 0.000 1.146 216 Y CA 1.738 59.580 58.100 -0.430 0.000 1.182 216 Y CB -0.445 37.531 38.460 -0.807 0.000 0.983 216 Y HN 0.470 nan 8.280 nan 0.000 0.524 217 Y N -1.131 119.338 120.300 0.281 0.000 2.503 217 Y HA 0.125 3.868 4.550 -1.345 0.000 0.277 217 Y C 0.880 176.892 175.900 0.186 0.000 1.102 217 Y CA -0.804 57.424 58.100 0.215 0.000 1.261 217 Y CB 0.026 38.562 38.460 0.127 0.000 1.096 217 Y HN -0.079 nan 8.280 nan 0.000 0.546 218 I N 1.830 122.491 120.570 0.151 0.000 2.741 218 I HA 0.063 3.426 4.170 -1.345 0.000 0.288 218 I C 0.639 176.640 176.117 -0.193 0.000 1.192 218 I CA -0.242 61.044 61.300 -0.024 0.000 1.426 218 I CB 0.081 38.020 38.000 -0.102 0.000 1.367 218 I HN 0.151 nan 8.210 nan 0.000 0.563 219 A N 8.938 131.539 122.820 -0.365 0.000 2.445 219 A HA 0.369 3.882 4.320 -1.345 0.000 0.242 219 A C -1.631 175.429 177.584 -0.873 0.000 1.075 219 A CA -0.906 50.564 52.037 -0.946 0.000 0.777 219 A CB -0.387 18.253 19.000 -0.600 0.000 1.013 219 A HN 0.707 nan 8.150 nan 0.000 0.493 220 P HA -0.165 nan 4.420 nan 0.000 0.218 220 P C 1.196 178.171 177.300 -0.542 0.000 1.149 220 P CA 1.443 64.077 63.100 -0.777 0.000 0.817 220 P CB 0.123 31.310 31.700 -0.854 0.000 0.785 221 E N -0.018 119.886 120.200 -0.493 0.000 2.274 221 E HA -0.064 3.479 4.350 -1.345 0.000 0.194 221 E C 1.667 178.198 176.600 -0.115 0.000 0.996 221 E CA 0.939 57.212 56.400 -0.212 0.000 0.840 221 E CB -1.190 28.410 29.700 -0.166 0.000 0.772 221 E HN 0.100 nan 8.360 nan 0.000 0.491 222 V N 1.826 121.585 119.914 -0.258 0.000 2.453 222 V HA -0.203 3.110 4.120 -1.345 0.000 0.247 222 V C 2.631 178.600 176.094 -0.209 0.000 1.048 222 V CA 1.212 63.331 62.300 -0.300 0.000 1.049 222 V CB -0.554 30.958 31.823 -0.517 0.000 0.672 222 V HN 0.184 nan 8.190 nan 0.000 0.457 223 L N -0.521 120.519 121.223 -0.305 0.000 2.042 223 L HA -0.191 3.342 4.340 -1.345 0.000 0.210 223 L C 2.532 179.236 176.870 -0.277 0.000 1.076 223 L CA 1.567 56.204 54.840 -0.338 0.000 0.749 223 L CB -0.860 40.891 42.059 -0.514 0.000 0.893 223 L HN 0.434 nan 8.230 nan 0.000 0.432 224 H N -0.728 118.308 119.070 -0.057 0.000 2.551 224 H HA 0.124 3.872 4.556 -1.346 0.000 0.266 224 H C 1.802 177.133 175.328 0.006 0.000 0.977 224 H CA 0.923 56.957 56.048 -0.024 0.000 1.163 224 H CB 0.558 30.303 29.762 -0.028 0.000 1.381 224 H HN 0.496 nan 8.280 nan 0.000 0.581 225 G N 0.472 109.348 108.800 0.127 0.000 2.284 225 G HA2 -0.249 2.904 3.960 -1.345 0.000 0.216 225 G HA3 -0.249 2.904 3.960 -1.345 0.000 0.216 225 G C 0.448 175.417 174.900 0.114 0.000 1.009 225 G CA 0.224 45.405 45.100 0.134 0.000 0.625 225 G HN 0.378 nan 8.290 nan 0.000 0.501 226 T N 1.886 116.489 114.554 0.082 0.000 2.753 226 T HA 0.639 4.182 4.350 -1.345 0.000 0.297 226 T C -0.523 174.208 174.700 0.051 0.000 0.981 226 T CA 0.376 62.467 62.100 -0.015 0.000 0.956 226 T CB 0.682 69.534 68.868 -0.026 0.000 0.936 226 T HN 0.945 nan 8.240 nan 0.000 0.463 227 Y N 0.948 121.208 120.300 -0.067 0.000 2.638 227 Y HA 0.766 4.510 4.550 -1.344 0.000 0.335 227 Y C -0.996 174.862 175.900 -0.069 0.000 1.155 227 Y CA -1.554 56.497 58.100 -0.081 0.000 1.046 227 Y CB 1.204 39.607 38.460 -0.094 0.000 1.303 227 Y HN 0.572 nan 8.280 nan 0.000 0.460 228 D N -1.319 119.146 120.400 0.108 0.000 2.958 228 D HA 0.164 3.997 4.640 -1.345 0.000 0.306 228 D C 0.790 177.119 176.300 0.048 0.000 1.226 228 D CA -0.248 53.762 54.000 0.017 0.000 1.032 228 D CB -0.003 40.769 40.800 -0.048 0.000 1.400 228 D HN 0.586 nan 8.370 nan 0.000 0.587 229 E N 0.496 120.635 120.200 -0.101 0.000 2.209 229 E HA -0.240 3.303 4.350 -1.345 0.000 0.196 229 E C 1.065 177.576 176.600 -0.149 0.000 0.993 229 E CA 1.088 57.290 56.400 -0.330 0.000 0.819 229 E CB -0.376 28.783 29.700 -0.901 0.000 0.745 229 E HN 0.342 nan 8.360 nan 0.000 0.477 230 K N 0.923 121.305 120.400 -0.030 0.000 2.281 230 K HA -0.115 3.398 4.320 -1.345 0.000 0.203 230 K C 2.408 179.081 176.600 0.122 0.000 1.046 230 K CA 1.226 57.555 56.287 0.071 0.000 0.938 230 K CB -1.054 31.482 32.500 0.060 0.000 0.737 230 K HN 0.559 nan 8.250 nan 0.000 0.458 231 C N 0.646 119.997 119.300 0.085 0.000 2.419 231 C HA -0.042 3.611 4.460 -1.345 0.000 0.281 231 C C 1.889 176.966 174.990 0.144 0.000 1.336 231 C CA 0.389 59.444 59.018 0.061 0.000 1.770 231 C CB -0.565 27.152 27.740 -0.039 0.000 1.929 231 C HN 0.294 nan 8.230 nan 0.000 0.509 232 D N 1.296 121.810 120.400 0.191 0.000 2.178 232 D HA -0.056 3.777 4.640 -1.345 0.000 0.202 232 D C 2.440 178.872 176.300 0.220 0.000 0.974 232 D CA 1.271 55.403 54.000 0.219 0.000 0.841 232 D CB -0.266 40.754 40.800 0.367 0.000 0.953 232 D HN 0.476 nan 8.370 nan 0.000 0.478 233 V N 1.008 121.075 119.914 0.254 0.000 2.295 233 V HA -0.203 3.110 4.120 -1.345 0.000 0.246 233 V C 2.226 178.432 176.094 0.187 0.000 1.049 233 V CA 1.345 63.769 62.300 0.206 0.000 1.024 233 V CB -0.506 31.438 31.823 0.200 0.000 0.648 233 V HN 0.383 nan 8.190 nan 0.000 0.447 234 W N 1.196 122.524 121.300 0.047 0.000 2.333 234 W HA -0.235 3.635 4.660 -1.318 0.000 0.316 234 W C 2.549 179.097 176.519 0.047 0.000 1.215 234 W CA 2.332 59.691 57.345 0.024 0.000 1.278 234 W CB -0.606 28.839 29.460 -0.025 0.000 1.154 234 W HN 0.333 nan 8.180 nan 0.000 0.486 235 S N 0.415 116.323 115.700 0.346 0.000 2.370 235 S HA -0.195 3.468 4.470 -1.345 0.000 0.226 235 S C 1.672 176.355 174.600 0.138 0.000 1.033 235 S CA 2.287 60.645 58.200 0.262 0.000 1.011 235 S CB -0.777 62.525 63.200 0.171 0.000 0.852 235 S HN 0.294 nan 8.310 nan 0.000 0.457 236 T N 1.498 116.106 114.554 0.090 0.000 2.821 236 T HA -0.033 3.510 4.350 -1.345 0.000 0.267 236 T C 2.088 176.818 174.700 0.050 0.000 1.046 236 T CA 1.246 63.386 62.100 0.067 0.000 1.139 236 T CB -0.813 68.101 68.868 0.077 0.000 0.871 236 T HN 0.543 nan 8.240 nan 0.000 0.454 237 G N 1.220 110.009 108.800 -0.019 0.000 2.418 237 G HA2 -0.174 2.979 3.960 -1.345 0.000 0.217 237 G HA3 -0.174 2.979 3.960 -1.345 0.000 0.217 237 G C 1.689 176.527 174.900 -0.103 0.000 1.158 237 G CA 0.864 45.899 45.100 -0.108 0.000 0.771 237 G HN 0.439 nan 8.290 nan 0.000 0.545 238 V N 1.217 121.063 119.914 -0.112 0.000 2.295 238 V HA -0.166 3.147 4.120 -1.345 0.000 0.246 238 V C 2.793 178.990 176.094 0.171 0.000 1.049 238 V CA 1.590 63.878 62.300 -0.021 0.000 1.024 238 V CB -0.424 31.454 31.823 0.091 0.000 0.648 238 V HN 0.401 nan 8.190 nan 0.000 0.447 239 I N -0.562 120.144 120.570 0.226 0.000 2.163 239 I HA -0.263 3.100 4.170 -1.345 0.000 0.243 239 I C 2.442 178.706 176.117 0.245 0.000 1.085 239 I CA 1.402 62.857 61.300 0.259 0.000 1.347 239 I CB -0.468 37.610 38.000 0.130 0.000 1.044 239 I HN 0.307 nan 8.210 nan 0.000 0.408 240 L N 0.448 121.778 121.223 0.179 0.000 1.989 240 L HA -0.301 3.233 4.340 -1.345 0.000 0.211 240 L C 2.502 179.477 176.870 0.176 0.000 1.071 240 L CA 2.002 56.937 54.840 0.159 0.000 0.749 240 L CB -1.163 40.947 42.059 0.083 0.000 0.890 240 L HN 0.236 nan 8.230 nan 0.000 0.431 241 Y N -0.201 120.145 120.300 0.076 0.000 2.151 241 Y HA -0.314 3.402 4.550 -1.389 0.000 0.284 241 Y C 2.407 178.361 175.900 0.089 0.000 1.166 241 Y CA 2.324 60.541 58.100 0.195 0.000 1.163 241 Y CB -0.151 38.314 38.460 0.009 0.000 0.974 241 Y HN 0.266 nan 8.280 nan 0.000 0.511 242 I N -0.525 120.182 120.570 0.229 0.000 2.252 242 I HA -0.329 3.034 4.170 -1.345 0.000 0.245 242 I C 2.258 178.303 176.117 -0.119 0.000 1.102 242 I CA 1.111 62.417 61.300 0.009 0.000 1.385 242 I CB -0.498 37.508 38.000 0.011 0.000 1.064 242 I HN 0.253 nan 8.210 nan 0.000 0.414 243 L N 0.355 121.576 121.223 -0.005 0.000 2.042 243 L HA -0.232 3.301 4.340 -1.345 0.000 0.210 243 L C 2.406 179.285 176.870 0.015 0.000 1.076 243 L CA 1.517 56.356 54.840 -0.003 0.000 0.749 243 L CB -0.468 41.735 42.059 0.240 0.000 0.893 243 L HN 0.306 nan 8.230 nan 0.000 0.432 244 L N -1.299 119.875 121.223 -0.082 0.000 2.418 244 L HA -0.029 3.504 4.340 -1.345 0.000 0.218 244 L C 2.182 178.643 176.870 -0.681 0.000 1.125 244 L CA 0.920 55.589 54.840 -0.286 0.000 0.835 244 L CB -0.116 41.783 42.059 -0.266 0.000 0.953 244 L HN 0.358 nan 8.230 nan 0.000 0.454 245 S N -2.470 112.826 115.700 -0.674 0.000 2.653 245 S HA 0.235 3.898 4.470 -1.345 0.000 0.259 245 S C 1.433 175.784 174.600 -0.414 0.000 1.076 245 S CA 0.460 58.209 58.200 -0.753 0.000 1.051 245 S CB 1.017 63.592 63.200 -1.041 0.000 0.994 245 S HN 0.323 nan 8.310 nan 0.000 0.552 246 G N 0.783 109.381 108.800 -0.336 0.000 2.148 246 G HA2 -0.241 2.912 3.960 -1.345 0.000 0.254 246 G HA3 -0.241 2.912 3.960 -1.345 0.000 0.254 246 G C 0.078 174.801 174.900 -0.295 0.000 0.981 246 G CA 0.097 45.011 45.100 -0.311 0.000 0.670 246 G HN 0.824 nan 8.290 nan 0.000 0.528 247 C N 0.632 119.796 119.300 -0.227 0.000 2.498 247 C HA 0.661 4.314 4.460 -1.345 0.000 0.316 247 C C -2.142 172.759 174.990 -0.148 0.000 1.209 247 C CA -1.685 57.228 59.018 -0.176 0.000 1.518 247 C CB 2.072 29.806 27.740 -0.011 0.000 2.147 247 C HN 0.275 nan 8.230 nan 0.000 0.483 248 P HA 0.169 nan 4.420 nan 0.000 0.271 248 P C -1.773 175.297 177.300 -0.385 0.000 1.216 248 P CA -0.860 62.029 63.100 -0.352 0.000 0.771 248 P CB 0.346 31.828 31.700 -0.362 0.000 0.864 249 P HA -0.090 nan 4.420 nan 0.000 0.218 249 P C -0.287 176.384 177.300 -1.049 0.000 1.149 249 P CA 1.402 63.631 63.100 -1.451 0.000 0.817 249 P CB 0.071 30.407 31.700 -2.273 0.000 0.785 250 F N 0.151 119.985 119.950 -0.193 0.000 2.359 250 F HA 0.440 4.192 4.527 -1.291 0.000 0.369 250 F C 0.621 176.447 175.800 0.043 0.000 1.084 250 F CA -1.013 56.958 58.000 -0.048 0.000 1.096 250 F CB 0.452 39.446 39.000 -0.010 0.000 1.335 250 F HN -0.210 nan 8.300 nan 0.000 0.457 251 N N 1.336 120.127 118.700 0.152 0.000 2.457 251 N HA 0.878 4.811 4.740 -1.345 0.000 0.290 251 N C -0.413 175.184 175.510 0.146 0.000 1.232 251 N CA -0.517 52.652 53.050 0.198 0.000 0.852 251 N CB 2.303 40.874 38.487 0.139 0.000 1.313 251 N HN 0.756 nan 8.380 nan 0.000 0.522 252 G N -1.445 107.450 108.800 0.158 0.000 2.368 252 G HA2 0.474 3.627 3.960 -1.345 0.000 0.293 252 G HA3 0.474 3.627 3.960 -1.345 0.000 0.293 252 G C -0.030 174.944 174.900 0.123 0.000 1.467 252 G CA 0.084 45.248 45.100 0.106 0.000 0.804 252 G HN 0.597 nan 8.290 nan 0.000 0.535 253 A N -0.051 122.837 122.820 0.113 0.000 1.877 253 A HA 0.208 3.721 4.320 -1.345 0.000 0.216 253 A C 1.207 178.866 177.584 0.125 0.000 1.186 253 A CA 2.449 54.563 52.037 0.130 0.000 0.620 253 A CB -0.684 18.398 19.000 0.136 0.000 0.822 253 A HN 1.519 nan 8.150 nan 0.000 0.443 254 N N -2.545 116.218 118.700 0.107 0.000 2.761 254 N HA 0.255 4.188 4.740 -1.345 0.000 0.283 254 N C 0.270 175.804 175.510 0.039 0.000 1.377 254 N CA -0.143 52.962 53.050 0.093 0.000 0.791 254 N CB 0.593 39.157 38.487 0.128 0.000 1.540 254 N HN 0.178 nan 8.380 nan 0.000 0.539 255 E N -0.492 119.721 120.200 0.021 0.000 2.049 255 E HA -0.328 3.215 4.350 -1.345 0.000 0.198 255 E C 1.216 177.811 176.600 -0.007 0.000 1.007 255 E CA 1.447 57.828 56.400 -0.032 0.000 0.809 255 E CB -0.282 29.411 29.700 -0.012 0.000 0.749 255 E HN 0.627 nan 8.360 nan 0.000 0.450 256 Y N 1.611 121.892 120.300 -0.032 0.000 2.128 256 Y HA -0.263 3.483 4.550 -1.340 0.000 0.284 256 Y C 1.893 177.784 175.900 -0.015 0.000 1.154 256 Y CA 2.284 60.370 58.100 -0.024 0.000 1.149 256 Y CB -0.305 38.150 38.460 -0.007 0.000 0.976 256 Y HN 0.090 nan 8.280 nan 0.000 0.505 257 D N 0.462 120.750 120.400 -0.187 0.000 2.123 257 D HA -0.209 3.624 4.640 -1.345 0.000 0.196 257 D C 2.137 178.333 176.300 -0.173 0.000 0.992 257 D CA 2.047 55.923 54.000 -0.206 0.000 0.833 257 D CB -0.306 40.495 40.800 0.002 0.000 0.954 257 D HN 0.522 nan 8.370 nan 0.000 0.455 258 I N 0.008 120.505 120.570 -0.123 0.000 2.286 258 I HA -0.192 3.171 4.170 -1.345 0.000 0.245 258 I C 2.293 178.331 176.117 -0.131 0.000 1.104 258 I CA 0.567 61.812 61.300 -0.092 0.000 1.397 258 I CB -0.123 37.767 38.000 -0.182 0.000 1.072 258 I HN -0.017 nan 8.210 nan 0.000 0.417 259 L N 0.256 121.363 121.223 -0.192 0.000 2.083 259 L HA -0.234 3.299 4.340 -1.345 0.000 0.209 259 L C 2.844 179.576 176.870 -0.229 0.000 1.083 259 L CA 1.162 55.881 54.840 -0.201 0.000 0.752 259 L CB -0.623 41.338 42.059 -0.162 0.000 0.899 259 L HN 0.070 nan 8.230 nan 0.000 0.433 260 K N -0.169 120.036 120.400 -0.325 0.000 2.026 260 K HA -0.150 3.363 4.320 -1.345 0.000 0.208 260 K C 2.109 178.628 176.600 -0.134 0.000 1.048 260 K CA 1.189 57.303 56.287 -0.288 0.000 0.929 260 K CB -0.290 31.950 32.500 -0.434 0.000 0.713 260 K HN 0.353 nan 8.250 nan 0.000 0.439 261 K N 0.132 120.487 120.400 -0.076 0.000 2.026 261 K HA -0.072 3.441 4.320 -1.345 0.000 0.208 261 K C 2.205 178.795 176.600 -0.016 0.000 1.048 261 K CA 1.603 57.928 56.287 0.063 0.000 0.929 261 K CB -0.617 31.994 32.500 0.186 0.000 0.713 261 K HN 0.107 nan 8.250 nan 0.000 0.439 262 V N 1.985 121.777 119.914 -0.203 0.000 2.255 262 V HA -0.253 3.060 4.120 -1.345 0.000 0.247 262 V C 2.469 178.354 176.094 -0.349 0.000 1.051 262 V CA 1.799 63.778 62.300 -0.534 0.000 1.018 262 V CB -0.449 31.153 31.823 -0.368 0.000 0.641 262 V HN 0.396 nan 8.190 nan 0.000 0.445 263 E N 0.525 120.608 120.200 -0.195 0.000 2.097 263 E HA -0.279 3.264 4.350 -1.345 0.000 0.196 263 E C 2.391 179.048 176.600 0.095 0.000 1.000 263 E CA 2.300 58.668 56.400 -0.054 0.000 0.804 263 E CB -0.057 29.607 29.700 -0.059 0.000 0.740 263 E HN 0.669 nan 8.360 nan 0.000 0.454 264 K N -0.123 120.288 120.400 0.019 0.000 2.228 264 K HA -0.002 3.511 4.320 -1.345 0.000 0.202 264 K C 1.774 178.382 176.600 0.014 0.000 1.051 264 K CA 1.442 57.721 56.287 -0.013 0.000 0.960 264 K CB -0.983 31.516 32.500 -0.002 0.000 0.743 264 K HN 0.397 nan 8.250 nan 0.000 0.458 265 G N -1.448 107.441 108.800 0.149 0.000 2.168 265 G HA2 -0.043 3.110 3.960 -1.345 0.000 0.263 265 G HA3 -0.043 3.110 3.960 -1.345 0.000 0.263 265 G C 0.478 175.741 174.900 0.604 0.000 0.977 265 G CA 1.281 46.619 45.100 0.395 0.000 0.659 265 G HN 1.299 nan 8.290 nan 0.000 0.533 266 K N -0.429 120.222 120.400 0.418 0.000 2.234 266 K HA 0.782 4.295 4.320 -1.345 0.000 0.282 266 K C -0.285 176.531 176.600 0.359 0.000 1.039 266 K CA 0.090 56.547 56.287 0.284 0.000 0.928 266 K CB 0.706 33.252 32.500 0.077 0.000 1.039 266 K HN 1.707 nan 8.250 nan 0.000 0.470 267 Y N -1.776 118.504 120.300 -0.033 0.000 2.655 267 Y HA 0.777 4.464 4.550 -1.438 0.000 0.336 267 Y C -0.055 175.634 175.900 -0.352 0.000 1.154 267 Y CA -0.629 57.269 58.100 -0.337 0.000 1.055 267 Y CB 1.278 39.243 38.460 -0.825 0.000 1.295 267 Y HN 0.748 nan 8.280 nan 0.000 0.465 268 T N -2.148 112.164 114.554 -0.403 0.000 2.865 268 T HA 0.531 4.074 4.350 -1.345 0.000 0.294 268 T C -1.046 173.365 174.700 -0.482 0.000 1.119 268 T CA -0.734 61.091 62.100 -0.459 0.000 1.007 268 T CB 1.384 70.130 68.868 -0.203 0.000 1.225 268 T HN 0.634 nan 8.240 nan 0.000 0.515 269 F N -0.199 119.577 119.950 -0.291 0.000 2.684 269 F HA 0.275 3.703 4.527 -1.831 0.000 0.298 269 F C 2.068 177.789 175.800 -0.132 0.000 1.120 269 F CA -0.745 56.889 58.000 -0.610 0.000 1.332 269 F CB 0.331 38.850 39.000 -0.802 0.000 0.986 269 F HN 0.541 nan 8.300 nan 0.000 0.524 270 E N 0.634 120.894 120.200 0.100 0.000 2.463 270 E HA -0.043 3.500 4.350 -1.345 0.000 0.201 270 E C 0.990 177.702 176.600 0.188 0.000 1.045 270 E CA 0.260 56.732 56.400 0.121 0.000 0.872 270 E CB -0.428 29.304 29.700 0.053 0.000 0.797 270 E HN 0.391 nan 8.360 nan 0.000 0.538 271 L N 0.790 122.215 121.223 0.337 0.000 2.397 271 L HA 0.166 3.699 4.340 -1.345 0.000 0.271 271 L C -1.347 175.636 176.870 0.187 0.000 1.148 271 L CA -1.652 53.341 54.840 0.255 0.000 0.825 271 L CB 0.503 42.712 42.059 0.251 0.000 1.117 271 L HN 0.000 nan 8.230 nan 0.000 0.456 272 P HA -0.197 nan 4.420 nan 0.000 0.219 272 P C 1.148 178.450 177.300 0.004 0.000 1.146 272 P CA 0.911 64.037 63.100 0.042 0.000 0.808 272 P CB 0.040 31.747 31.700 0.013 0.000 0.779 273 Q N -1.696 118.059 119.800 -0.077 0.000 2.369 273 Q HA -0.127 3.406 4.340 -1.345 0.000 0.206 273 Q C 1.533 177.404 176.000 -0.215 0.000 0.963 273 Q CA 1.097 56.787 55.803 -0.188 0.000 0.894 273 Q CB -1.156 27.396 28.738 -0.310 0.000 0.965 273 Q HN 0.379 nan 8.270 nan 0.000 0.475 274 W N 1.692 122.957 121.300 -0.059 0.000 2.678 274 W HA -0.023 4.923 4.660 0.477 0.000 0.256 274 W C 2.382 178.848 176.519 -0.088 0.000 1.280 274 W CA 0.682 57.976 57.345 -0.085 0.000 1.345 274 W CB 0.403 29.849 29.460 -0.023 0.000 1.118 274 W HN -0.055 nan 8.180 nan 0.000 0.629 275 K N 0.229 120.708 120.400 0.132 0.000 2.147 275 K HA -0.148 3.365 4.320 -1.345 0.000 0.205 275 K C 1.341 177.961 176.600 0.034 0.000 1.049 275 K CA 1.250 57.577 56.287 0.067 0.000 0.936 275 K CB -0.439 32.086 32.500 0.043 0.000 0.722 275 K HN 0.197 nan 8.250 nan 0.000 0.446 276 K N 0.108 120.513 120.400 0.009 0.000 2.444 276 K HA 0.134 3.647 4.320 -1.345 0.000 0.193 276 K C -0.091 176.506 176.600 -0.004 0.000 1.024 276 K CA -0.042 56.241 56.287 -0.007 0.000 1.077 276 K CB 0.544 33.024 32.500 -0.032 0.000 0.833 276 K HN 0.004 nan 8.250 nan 0.000 0.517 277 V N 1.621 121.543 119.914 0.012 0.000 2.483 277 V HA 0.152 3.465 4.120 -1.345 0.000 0.295 277 V C 0.212 176.302 176.094 -0.006 0.000 1.035 277 V CA -1.135 61.171 62.300 0.011 0.000 0.896 277 V CB 1.591 33.452 31.823 0.063 0.000 0.986 277 V HN 0.262 nan 8.190 nan 0.000 0.447 278 S N 2.327 118.020 115.700 -0.011 0.000 2.563 278 S HA 0.037 3.700 4.470 -1.345 0.000 0.284 278 S C 0.951 175.486 174.600 -0.107 0.000 1.331 278 S CA 0.139 58.340 58.200 0.001 0.000 1.047 278 S CB 0.881 64.146 63.200 0.108 0.000 0.859 278 S HN 0.799 nan 8.310 nan 0.000 0.514 279 E N 1.839 121.995 120.200 -0.073 0.000 2.204 279 E HA -0.074 3.469 4.350 -1.345 0.000 0.194 279 E C 2.029 178.554 176.600 -0.125 0.000 0.989 279 E CA 1.425 57.747 56.400 -0.129 0.000 0.824 279 E CB -0.557 29.104 29.700 -0.065 0.000 0.756 279 E HN 0.711 nan 8.360 nan 0.000 0.477 280 S N -0.925 114.762 115.700 -0.022 0.000 2.382 280 S HA -0.112 3.551 4.470 -1.345 0.000 0.228 280 S C 1.946 176.466 174.600 -0.133 0.000 1.027 280 S CA 1.210 59.465 58.200 0.091 0.000 0.991 280 S CB -0.350 63.033 63.200 0.305 0.000 0.823 280 S HN 0.434 nan 8.310 nan 0.000 0.469 281 A N 1.250 123.698 122.820 -0.619 0.000 1.898 281 A HA -0.047 3.466 4.320 -1.345 0.000 0.216 281 A C 2.074 179.207 177.584 -0.751 0.000 1.181 281 A CA 1.492 52.743 52.037 -1.311 0.000 0.620 281 A CB -0.496 17.644 19.000 -1.433 0.000 0.819 281 A HN 0.594 nan 8.150 nan 0.000 0.442 282 K N -0.496 119.530 120.400 -0.623 0.000 2.057 282 K HA -0.194 3.319 4.320 -1.345 0.000 0.207 282 K C 1.774 178.154 176.600 -0.366 0.000 1.049 282 K CA 1.620 57.436 56.287 -0.785 0.000 0.931 282 K CB -0.244 31.605 32.500 -1.085 0.000 0.714 282 K HN 0.565 nan 8.250 nan 0.000 0.440 283 D N 0.595 120.858 120.400 -0.228 0.000 2.178 283 D HA -0.148 3.685 4.640 -1.345 0.000 0.202 283 D C 1.727 177.977 176.300 -0.082 0.000 0.974 283 D CA 0.494 54.469 54.000 -0.042 0.000 0.841 283 D CB 0.126 40.986 40.800 0.100 0.000 0.953 283 D HN -0.004 nan 8.370 nan 0.000 0.478 284 L N 0.228 121.236 121.223 -0.358 0.000 2.044 284 L HA 0.062 3.595 4.340 -1.345 0.000 0.205 284 L C 2.033 178.759 176.870 -0.241 0.000 1.075 284 L CA 1.367 55.869 54.840 -0.563 0.000 0.747 284 L CB -0.589 41.033 42.059 -0.728 0.000 0.903 284 L HN 0.150 nan 8.230 nan 0.000 0.435 285 I N -0.518 119.939 120.570 -0.188 0.000 2.151 285 I HA -0.357 3.006 4.170 -1.345 0.000 0.243 285 I C 2.655 178.780 176.117 0.013 0.000 1.080 285 I CA 1.457 62.720 61.300 -0.062 0.000 1.339 285 I CB -0.380 37.669 38.000 0.080 0.000 1.039 285 I HN 0.254 nan 8.210 nan 0.000 0.409 286 R N 0.717 121.296 120.500 0.132 0.000 2.105 286 R HA -0.201 3.332 4.340 -1.345 0.000 0.239 286 R C 2.292 178.665 176.300 0.121 0.000 1.135 286 R CA 1.501 57.720 56.100 0.198 0.000 0.967 286 R CB -0.272 30.137 30.300 0.181 0.000 0.861 286 R HN 0.391 nan 8.270 nan 0.000 0.442 287 K N -0.079 120.360 120.400 0.065 0.000 2.103 287 K HA -0.015 3.498 4.320 -1.345 0.000 0.204 287 K C 2.068 178.706 176.600 0.064 0.000 1.052 287 K CA 1.207 57.539 56.287 0.076 0.000 0.945 287 K CB 0.059 32.604 32.500 0.074 0.000 0.722 287 K HN 0.129 nan 8.250 nan 0.000 0.443 288 M N 0.333 119.934 119.600 0.002 0.000 2.288 288 M HA -0.037 3.636 4.480 -1.345 0.000 0.266 288 M C 1.123 177.374 176.300 -0.082 0.000 1.072 288 M CA 1.154 56.446 55.300 -0.013 0.000 1.132 288 M CB 0.187 32.753 32.600 -0.056 0.000 1.386 288 M HN 0.034 nan 8.290 nan 0.000 0.432 289 L N 0.052 121.152 121.223 -0.204 0.000 2.783 289 L HA 0.164 3.697 4.340 -1.345 0.000 0.236 289 L C 0.016 176.937 176.870 0.084 0.000 1.225 289 L CA -0.343 54.196 54.840 -0.502 0.000 1.026 289 L CB -0.631 40.893 42.059 -0.893 0.000 1.314 289 L HN 0.007 nan 8.230 nan 0.000 0.489 290 T N -0.623 114.076 114.554 0.242 0.000 2.799 290 T HA -0.020 3.523 4.350 -1.345 0.000 0.296 290 T C 0.880 175.848 174.700 0.448 0.000 0.947 290 T CA 0.099 62.392 62.100 0.321 0.000 1.141 290 T CB 0.823 69.820 68.868 0.215 0.000 0.891 290 T HN 0.158 nan 8.240 nan 0.000 0.533 291 Y N 4.513 125.026 120.300 0.354 0.000 2.053 291 Y HA -0.136 3.603 4.550 -1.351 0.000 0.277 291 Y C 1.255 177.228 175.900 0.121 0.000 1.159 291 Y CA 1.440 59.693 58.100 0.255 0.000 1.125 291 Y CB -0.048 38.516 38.460 0.173 0.000 0.969 291 Y HN 0.377 nan 8.280 nan 0.000 0.492 292 V N 3.116 123.168 119.914 0.230 0.000 2.439 292 V HA 0.002 3.315 4.120 -1.345 0.000 0.271 292 V C -1.487 174.648 176.094 0.068 0.000 1.040 292 V CA -0.897 61.474 62.300 0.117 0.000 1.002 292 V CB 0.714 32.620 31.823 0.139 0.000 1.000 292 V HN 0.229 nan 8.190 nan 0.000 0.477 293 P HA -0.152 nan 4.420 nan 0.000 0.218 293 P C 1.803 179.133 177.300 0.050 0.000 1.148 293 P CA 1.608 64.724 63.100 0.028 0.000 0.822 293 P CB 0.132 31.827 31.700 -0.008 0.000 0.784 294 S N -1.405 114.321 115.700 0.045 0.000 2.383 294 S HA -0.124 3.539 4.470 -1.345 0.000 0.227 294 S C 1.954 176.592 174.600 0.063 0.000 1.026 294 S CA 1.169 59.397 58.200 0.046 0.000 0.981 294 S CB -1.350 61.872 63.200 0.036 0.000 0.818 294 S HN 0.064 nan 8.310 nan 0.000 0.472 295 M N 0.787 120.433 119.600 0.078 0.000 2.319 295 M HA 0.097 3.770 4.480 -1.345 0.000 0.265 295 M C 1.431 177.794 176.300 0.105 0.000 1.068 295 M CA 0.540 55.895 55.300 0.090 0.000 1.118 295 M CB -0.156 32.507 32.600 0.105 0.000 1.395 295 M HN 0.244 nan 8.290 nan 0.000 0.435 296 R N 1.835 122.405 120.500 0.116 0.000 2.590 296 R HA 0.192 3.725 4.340 -1.345 0.000 0.274 296 R C -0.348 176.023 176.300 0.118 0.000 1.061 296 R CA -0.127 56.054 56.100 0.134 0.000 1.081 296 R CB 0.470 30.867 30.300 0.161 0.000 0.984 296 R HN 0.194 nan 8.270 nan 0.000 0.448 297 I N 3.308 123.950 120.570 0.120 0.000 2.752 297 I HA -0.087 3.276 4.170 -1.345 0.000 0.287 297 I C 0.409 176.601 176.117 0.126 0.000 1.188 297 I CA 0.480 61.851 61.300 0.118 0.000 1.427 297 I CB 0.794 38.865 38.000 0.118 0.000 1.365 297 I HN 0.844 nan 8.210 nan 0.000 0.585 298 S N 5.721 121.495 115.700 0.124 0.000 2.624 298 S HA 0.360 4.023 4.470 -1.345 0.000 0.263 298 S C 1.021 175.715 174.600 0.157 0.000 1.287 298 S CA -0.177 58.108 58.200 0.143 0.000 0.990 298 S CB 1.613 64.889 63.200 0.126 0.000 0.950 298 S HN 0.782 nan 8.310 nan 0.000 0.561 299 A N 1.109 124.047 122.820 0.197 0.000 1.930 299 A HA -0.045 3.468 4.320 -1.345 0.000 0.217 299 A C 2.232 179.889 177.584 0.122 0.000 1.175 299 A CA 1.656 53.788 52.037 0.157 0.000 0.627 299 A CB -0.898 18.185 19.000 0.137 0.000 0.815 299 A HN 0.911 nan 8.150 nan 0.000 0.443 300 R N 0.515 121.089 120.500 0.123 0.000 2.070 300 R HA -0.135 3.398 4.340 -1.345 0.000 0.233 300 R C 1.207 177.571 176.300 0.107 0.000 1.137 300 R CA 2.193 58.355 56.100 0.103 0.000 0.945 300 R CB -0.575 29.784 30.300 0.097 0.000 0.845 300 R HN 0.430 nan 8.270 nan 0.000 0.430 301 D N -0.042 120.427 120.400 0.114 0.000 2.269 301 D HA -0.018 3.815 4.640 -1.345 0.000 0.208 301 D C 1.573 177.965 176.300 0.154 0.000 0.963 301 D CA 1.321 55.395 54.000 0.122 0.000 0.864 301 D CB -0.196 40.673 40.800 0.116 0.000 0.936 301 D HN 0.420 nan 8.370 nan 0.000 0.505 302 A N 0.445 123.355 122.820 0.150 0.000 1.969 302 A HA -0.058 3.455 4.320 -1.345 0.000 0.218 302 A C 2.241 179.933 177.584 0.181 0.000 1.169 302 A CA 0.606 52.740 52.037 0.161 0.000 0.635 302 A CB -0.590 18.484 19.000 0.124 0.000 0.810 302 A HN 0.198 nan 8.150 nan 0.000 0.445 303 L N -0.491 120.819 121.223 0.145 0.000 2.141 303 L HA -0.129 3.404 4.340 -1.345 0.000 0.209 303 L C 1.184 178.133 176.870 0.132 0.000 1.094 303 L CA 1.058 55.975 54.840 0.128 0.000 0.763 303 L CB -0.297 41.822 42.059 0.100 0.000 0.908 303 L HN 0.281 nan 8.230 nan 0.000 0.437 304 D N -2.312 118.169 120.400 0.136 0.000 2.340 304 D HA -0.049 3.784 4.640 -1.345 0.000 0.220 304 D C 0.825 177.209 176.300 0.141 0.000 1.039 304 D CA 0.277 54.346 54.000 0.115 0.000 0.866 304 D CB -0.139 40.714 40.800 0.090 0.000 0.913 304 D HN 0.233 nan 8.370 nan 0.000 0.523 305 H N 1.743 120.877 119.070 0.108 0.000 2.815 305 H HA -0.019 3.733 4.556 -1.341 0.000 0.350 305 H C 1.265 176.681 175.328 0.146 0.000 1.080 305 H CA 0.607 56.732 56.048 0.129 0.000 1.433 305 H CB 1.057 30.912 29.762 0.155 0.000 1.432 305 H HN 0.042 nan 8.280 nan 0.000 0.592 306 E N 3.492 123.595 120.200 -0.162 0.000 2.086 306 E HA -0.282 3.261 4.350 -1.345 0.000 0.205 306 E C 1.689 178.452 176.600 0.272 0.000 1.027 306 E CA 1.961 58.364 56.400 0.005 0.000 0.830 306 E CB -0.211 29.422 29.700 -0.111 0.000 0.751 306 E HN 0.782 nan 8.360 nan 0.000 0.456 307 W N 0.980 122.485 121.300 0.342 0.000 2.338 307 W HA -0.223 3.655 4.660 -1.303 0.000 0.304 307 W C 1.870 178.534 176.519 0.241 0.000 1.212 307 W CA 1.380 58.888 57.345 0.272 0.000 1.264 307 W CB -0.189 29.350 29.460 0.132 0.000 1.142 307 W HN 0.129 nan 8.180 nan 0.000 0.512 308 I N 0.382 121.106 120.570 0.257 0.000 2.133 308 I HA -0.308 3.055 4.170 -1.345 0.000 0.238 308 I C 2.336 178.452 176.117 -0.001 0.000 1.074 308 I CA 1.737 63.062 61.300 0.043 0.000 1.342 308 I CB -1.731 36.365 38.000 0.159 0.000 1.053 308 I HN 0.164 nan 8.210 nan 0.000 0.404 309 Q N 0.063 119.901 119.800 0.063 0.000 2.152 309 Q HA -0.189 3.344 4.340 -1.345 0.000 0.206 309 Q C 2.151 178.147 176.000 -0.007 0.000 0.985 309 Q CA 2.299 58.119 55.803 0.027 0.000 0.863 309 Q CB -0.284 28.478 28.738 0.041 0.000 0.904 309 Q HN 0.544 nan 8.270 nan 0.000 0.422 310 T N -0.264 114.298 114.554 0.014 0.000 2.770 310 T HA -0.102 3.441 4.350 -1.345 0.000 0.258 310 T C 1.275 175.878 174.700 -0.161 0.000 1.039 310 T CA 1.061 63.135 62.100 -0.043 0.000 1.143 310 T CB -0.324 68.565 68.868 0.035 0.000 0.866 310 T HN 0.265 nan 8.240 nan 0.000 0.428 311 Y N 1.956 122.059 120.300 -0.328 0.000 2.561 311 Y HA 0.085 3.836 4.550 -1.332 0.000 0.291 311 Y C 2.434 178.132 175.900 -0.337 0.000 1.141 311 Y CA 0.497 58.345 58.100 -0.419 0.000 1.303 311 Y CB -0.458 37.537 38.460 -0.775 0.000 1.015 311 Y HN 0.281 nan 8.280 nan 0.000 0.547 312 T N -2.868 111.598 114.554 -0.147 0.000 3.251 312 T HA 0.222 3.765 4.350 -1.345 0.000 0.259 312 T C 0.176 174.824 174.700 -0.086 0.000 0.998 312 T CA -0.560 61.471 62.100 -0.115 0.000 0.905 312 T CB -0.369 68.444 68.868 -0.093 0.000 1.067 312 T HN -0.048 nan 8.240 nan 0.000 0.569 313 K N 1.210 121.549 120.400 -0.102 0.000 2.350 313 K HA 0.408 3.921 4.320 -1.345 0.000 0.279 313 K C 1.767 178.323 176.600 -0.074 0.000 1.027 313 K CA 0.397 56.634 56.287 -0.085 0.000 0.969 313 K CB 0.580 33.019 32.500 -0.102 0.000 0.954 313 K HN 0.413 nan 8.250 nan 0.000 0.474 314 E N 2.377 122.544 120.200 -0.055 0.000 2.070 314 E HA -0.191 3.352 4.350 -1.345 0.000 0.197 314 E C 1.091 177.661 176.600 -0.051 0.000 1.004 314 E CA 2.115 58.487 56.400 -0.046 0.000 0.805 314 E CB -0.682 28.997 29.700 -0.035 0.000 0.744 314 E HN 0.711 nan 8.360 nan 0.000 0.451 315 Q N 0.023 119.790 119.800 -0.055 0.000 2.372 315 Q HA 0.646 4.179 4.340 -1.345 0.000 0.259 315 Q C 0.102 176.056 176.000 -0.077 0.000 0.993 315 Q CA -0.401 55.368 55.803 -0.057 0.000 0.854 315 Q CB -0.169 28.541 28.738 -0.048 0.000 1.231 315 Q HN 0.591 nan 8.270 nan 0.000 0.462 316 I N 2.444 122.963 120.570 -0.085 0.000 2.828 316 I HA -0.072 3.291 4.170 -1.345 0.000 0.292 316 I C 1.323 177.369 176.117 -0.118 0.000 1.206 316 I CA 0.955 62.187 61.300 -0.114 0.000 1.420 316 I CB 0.853 38.788 38.000 -0.107 0.000 1.368 316 I HN 0.800 nan 8.210 nan 0.000 0.556 317 S N 5.294 120.901 115.700 -0.156 0.000 2.578 317 S HA 0.297 3.960 4.470 -1.345 0.000 0.231 317 S C 0.161 174.652 174.600 -0.181 0.000 0.994 317 S CA -0.338 57.775 58.200 -0.145 0.000 0.956 317 S CB -0.099 63.020 63.200 -0.135 0.000 0.870 317 S HN 0.524 nan 8.310 nan 0.000 0.494 318 V N -2.149 117.625 119.914 -0.232 0.000 3.155 318 V HA 0.650 3.963 4.120 -1.345 0.000 0.313 318 V C -1.187 174.815 176.094 -0.153 0.000 1.162 318 V CA -1.180 60.967 62.300 -0.256 0.000 1.048 318 V CB 0.953 32.448 31.823 -0.546 0.000 1.092 318 V HN -0.011 nan 8.190 nan 0.000 0.447 319 D N 1.285 121.629 120.400 -0.094 0.000 2.390 319 D HA 0.384 4.217 4.640 -1.345 0.000 0.249 319 D C 0.540 176.834 176.300 -0.010 0.000 1.144 319 D CA 0.326 54.305 54.000 -0.035 0.000 0.880 319 D CB 1.604 42.403 40.800 -0.002 0.000 1.182 319 D HN 0.927 nan 8.370 nan 0.000 0.451 320 V N 0.660 120.564 119.914 -0.017 0.000 2.852 320 V HA 0.334 3.647 4.120 -1.345 0.000 0.359 320 V C -2.188 173.902 176.094 -0.006 0.000 1.244 320 V CA -1.298 60.996 62.300 -0.011 0.000 1.371 320 V CB -0.246 31.554 31.823 -0.039 0.000 1.491 320 V HN 0.337 nan 8.190 nan 0.000 0.603 321 P HA 0.135 nan 4.420 nan 0.000 0.268 321 P C 0.196 177.495 177.300 -0.002 0.000 1.205 321 P CA 0.710 63.811 63.100 0.002 0.000 0.771 321 P CB 1.235 32.940 31.700 0.009 0.000 0.858 322 S N 1.859 117.557 115.700 -0.003 0.000 2.548 322 S HA 0.193 3.856 4.470 -1.345 0.000 0.277 322 S C 0.450 175.052 174.600 0.003 0.000 1.315 322 S CA -0.662 57.541 58.200 0.005 0.000 1.050 322 S CB -0.383 62.824 63.200 0.011 0.000 0.918 322 S HN 0.309 nan 8.310 nan 0.000 0.497 323 L N 5.450 126.686 121.223 0.022 0.000 2.423 323 L HA 0.215 3.748 4.340 -1.345 0.000 0.249 323 L C 0.925 177.784 176.870 -0.017 0.000 1.276 323 L CA -0.466 54.370 54.840 -0.007 0.000 1.199 323 L CB -0.092 41.974 42.059 0.011 0.000 1.407 323 L HN 0.672 nan 8.230 nan 0.000 0.410 324 D N 0.620 121.001 120.400 -0.032 0.000 2.104 324 D HA -0.223 3.610 4.640 -1.345 0.000 0.194 324 D C 1.714 177.972 176.300 -0.071 0.000 0.994 324 D CA 1.390 55.365 54.000 -0.041 0.000 0.830 324 D CB 0.176 40.954 40.800 -0.036 0.000 0.959 324 D HN 0.539 nan 8.370 nan 0.000 0.452 325 N N 0.182 118.829 118.700 -0.089 0.000 2.188 325 N HA -0.138 3.795 4.740 -1.345 0.000 0.184 325 N C 1.775 177.198 175.510 -0.146 0.000 1.018 325 N CA 0.958 53.942 53.050 -0.110 0.000 0.858 325 N CB 0.146 38.564 38.487 -0.115 0.000 0.989 325 N HN 0.031 nan 8.380 nan 0.000 0.426 326 A N 1.428 124.144 122.820 -0.173 0.000 1.877 326 A HA -0.152 3.361 4.320 -1.345 0.000 0.216 326 A C 2.166 179.620 177.584 -0.217 0.000 1.186 326 A CA 1.039 52.944 52.037 -0.220 0.000 0.620 326 A CB -0.730 18.140 19.000 -0.216 0.000 0.822 326 A HN 0.443 nan 8.150 nan 0.000 0.443 327 I N -1.078 119.389 120.570 -0.171 0.000 2.361 327 I HA -0.211 3.153 4.170 -1.345 0.000 0.251 327 I C 2.172 178.189 176.117 -0.167 0.000 1.133 327 I CA 1.290 62.474 61.300 -0.193 0.000 1.413 327 I CB -0.054 37.874 38.000 -0.119 0.000 1.073 327 I HN 0.351 nan 8.210 nan 0.000 0.424 328 L N 0.733 121.876 121.223 -0.133 0.000 2.027 328 L HA -0.191 3.342 4.340 -1.345 0.000 0.206 328 L C 2.194 178.993 176.870 -0.118 0.000 1.074 328 L CA 1.786 56.556 54.840 -0.116 0.000 0.745 328 L CB -0.824 41.176 42.059 -0.099 0.000 0.898 328 L HN 0.267 nan 8.230 nan 0.000 0.433 329 N N -0.157 118.466 118.700 -0.127 0.000 2.188 329 N HA -0.142 3.791 4.740 -1.345 0.000 0.184 329 N C 1.915 177.369 175.510 -0.094 0.000 1.018 329 N CA 1.798 54.783 53.050 -0.108 0.000 0.858 329 N CB -0.318 38.089 38.487 -0.135 0.000 0.989 329 N HN 0.405 nan 8.380 nan 0.000 0.426 330 I N 1.110 121.574 120.570 -0.177 0.000 2.226 330 I HA -0.225 3.138 4.170 -1.345 0.000 0.245 330 I C 2.336 178.405 176.117 -0.080 0.000 1.100 330 I CA 1.034 62.213 61.300 -0.203 0.000 1.374 330 I CB -0.134 37.593 38.000 -0.455 0.000 1.057 330 I HN 0.063 nan 8.210 nan 0.000 0.413 331 R N 0.168 120.603 120.500 -0.109 0.000 2.096 331 R HA -0.208 3.325 4.340 -1.345 0.000 0.235 331 R C 2.310 178.577 176.300 -0.055 0.000 1.127 331 R CA 1.386 57.436 56.100 -0.083 0.000 0.968 331 R CB -0.344 29.893 30.300 -0.106 0.000 0.861 331 R HN 0.465 nan 8.270 nan 0.000 0.440 332 Q N -0.059 119.710 119.800 -0.052 0.000 2.046 332 Q HA -0.170 3.363 4.340 -1.345 0.000 0.200 332 Q C 1.848 177.888 176.000 0.066 0.000 0.975 332 Q CA 1.369 57.144 55.803 -0.046 0.000 0.836 332 Q CB -0.085 28.618 28.738 -0.058 0.000 0.896 332 Q HN 0.222 nan 8.270 nan 0.000 0.428 333 F N 1.287 121.207 119.950 -0.051 0.000 2.069 333 F HA -0.261 3.471 4.527 -1.324 0.000 0.298 333 F C 2.391 178.208 175.800 0.030 0.000 1.113 333 F CA 2.099 60.086 58.000 -0.021 0.000 1.214 333 F CB -0.428 38.534 39.000 -0.064 0.000 0.978 333 F HN 0.135 nan 8.300 nan 0.000 0.474 334 Q N 0.424 120.259 119.800 0.058 0.000 2.030 334 Q HA -0.072 3.461 4.340 -1.345 0.000 0.204 334 Q C 2.459 178.442 176.000 -0.029 0.000 0.986 334 Q CA 2.262 58.067 55.803 0.003 0.000 0.843 334 Q CB -1.258 27.532 28.738 0.088 0.000 0.904 334 Q HN 0.481 nan 8.270 nan 0.000 0.420 335 G N -1.224 107.587 108.800 0.017 0.000 2.440 335 G HA2 -0.277 2.876 3.960 -1.345 0.000 0.218 335 G HA3 -0.277 2.876 3.960 -1.345 0.000 0.218 335 G C 1.420 176.425 174.900 0.175 0.000 1.154 335 G CA 1.411 46.565 45.100 0.090 0.000 0.767 335 G HN 0.461 nan 8.290 nan 0.000 0.552 336 T N 0.766 115.415 114.554 0.158 0.000 2.777 336 T HA -0.091 3.452 4.350 -1.345 0.000 0.266 336 T C 2.483 177.102 174.700 -0.133 0.000 1.040 336 T CA 1.314 63.435 62.100 0.035 0.000 1.141 336 T CB -0.138 68.784 68.868 0.090 0.000 0.868 336 T HN 0.178 nan 8.240 nan 0.000 0.444 337 Q N 1.079 120.764 119.800 -0.191 0.000 2.020 337 Q HA -0.041 3.492 4.340 -1.345 0.000 0.202 337 Q C 2.474 178.416 176.000 -0.096 0.000 0.982 337 Q CA 1.116 56.806 55.803 -0.189 0.000 0.838 337 Q CB -0.283 28.277 28.738 -0.296 0.000 0.899 337 Q HN 0.379 nan 8.270 nan 0.000 0.423 338 K N 0.701 121.061 120.400 -0.066 0.000 2.147 338 K HA -0.112 3.401 4.320 -1.345 0.000 0.205 338 K C 2.125 178.707 176.600 -0.030 0.000 1.049 338 K CA 0.515 56.786 56.287 -0.027 0.000 0.936 338 K CB -0.443 32.056 32.500 -0.002 0.000 0.722 338 K HN 0.120 nan 8.250 nan 0.000 0.446 339 L N 0.922 122.095 121.223 -0.083 0.000 2.072 339 L HA 0.017 3.550 4.340 -1.345 0.000 0.205 339 L C 2.143 178.954 176.870 -0.098 0.000 1.079 339 L CA 1.626 56.388 54.840 -0.129 0.000 0.752 339 L CB -0.754 41.076 42.059 -0.381 0.000 0.906 339 L HN 0.108 nan 8.230 nan 0.000 0.436 340 A N -1.350 121.390 122.820 -0.133 0.000 1.930 340 A HA -0.214 3.299 4.320 -1.345 0.000 0.217 340 A C 2.238 179.816 177.584 -0.011 0.000 1.175 340 A CA 1.553 53.539 52.037 -0.085 0.000 0.627 340 A CB -0.486 18.459 19.000 -0.092 0.000 0.815 340 A HN 0.606 nan 8.150 nan 0.000 0.443 341 Q N -0.785 119.010 119.800 -0.007 0.000 2.050 341 Q HA -0.132 3.401 4.340 -1.345 0.000 0.202 341 Q C 2.441 178.469 176.000 0.046 0.000 0.980 341 Q CA 1.444 57.258 55.803 0.018 0.000 0.840 341 Q CB -0.323 28.422 28.738 0.011 0.000 0.898 341 Q HN 0.675 nan 8.270 nan 0.000 0.424 342 A N 0.679 123.532 122.820 0.055 0.000 1.933 342 A HA -0.124 3.389 4.320 -1.345 0.000 0.218 342 A C 2.204 179.872 177.584 0.140 0.000 1.175 342 A CA 1.562 53.658 52.037 0.097 0.000 0.628 342 A CB -0.669 18.390 19.000 0.098 0.000 0.814 342 A HN 0.441 nan 8.150 nan 0.000 0.444 343 A N -0.089 122.806 122.820 0.125 0.000 1.877 343 A HA -0.039 3.474 4.320 -1.345 0.000 0.216 343 A C 2.163 179.829 177.584 0.138 0.000 1.186 343 A CA 1.484 53.596 52.037 0.124 0.000 0.620 343 A CB -0.613 18.438 19.000 0.086 0.000 0.822 343 A HN 0.465 nan 8.150 nan 0.000 0.443 344 L N -1.046 120.238 121.223 0.102 0.000 2.046 344 L HA -0.155 3.378 4.340 -1.345 0.000 0.208 344 L C 2.611 179.530 176.870 0.083 0.000 1.077 344 L CA 1.299 56.190 54.840 0.084 0.000 0.747 344 L CB -0.563 41.532 42.059 0.060 0.000 0.896 344 L HN 0.508 nan 8.230 nan 0.000 0.432 345 L N -0.990 120.290 121.223 0.094 0.000 2.046 345 L HA -0.275 3.258 4.340 -1.345 0.000 0.208 345 L C 2.557 179.495 176.870 0.113 0.000 1.077 345 L CA 1.662 56.555 54.840 0.088 0.000 0.747 345 L CB -0.600 41.512 42.059 0.087 0.000 0.896 345 L HN 0.138 nan 8.230 nan 0.000 0.432 346 Y N -0.186 120.133 120.300 0.032 0.000 2.181 346 Y HA -0.277 3.466 4.550 -1.345 0.000 0.288 346 Y C 2.309 178.212 175.900 0.006 0.000 1.146 346 Y CA 2.320 60.436 58.100 0.027 0.000 1.164 346 Y CB -0.225 38.257 38.460 0.037 0.000 0.982 346 Y HN 0.212 nan 8.280 nan 0.000 0.515 347 M N -0.783 118.845 119.600 0.047 0.000 2.132 347 M HA -0.090 3.583 4.480 -1.345 0.000 0.263 347 M C 2.455 178.709 176.300 -0.077 0.000 1.065 347 M CA 1.604 56.876 55.300 -0.047 0.000 1.122 347 M CB -0.779 31.842 32.600 0.034 0.000 1.365 347 M HN 0.395 nan 8.290 nan 0.000 0.411 348 G N 0.061 108.842 108.800 -0.030 0.000 2.422 348 G HA2 -0.232 2.921 3.960 -1.345 0.000 0.218 348 G HA3 -0.232 2.921 3.960 -1.345 0.000 0.218 348 G C 1.664 176.534 174.900 -0.051 0.000 1.146 348 G CA 1.282 46.365 45.100 -0.028 0.000 0.769 348 G HN 0.552 nan 8.290 nan 0.000 0.547 349 S N 0.122 115.778 115.700 -0.073 0.000 2.428 349 S HA 0.025 3.688 4.470 -1.345 0.000 0.230 349 S C 2.100 176.621 174.600 -0.133 0.000 1.014 349 S CA 1.642 59.793 58.200 -0.082 0.000 0.957 349 S CB -0.079 63.083 63.200 -0.064 0.000 0.784 349 S HN 0.271 nan 8.310 nan 0.000 0.499 350 K N 1.292 121.563 120.400 -0.214 0.000 2.167 350 K HA 0.288 3.801 4.320 -1.345 0.000 0.203 350 K C 1.761 178.284 176.600 -0.129 0.000 1.052 350 K CA 0.869 57.021 56.287 -0.224 0.000 0.956 350 K CB -0.550 31.747 32.500 -0.339 0.000 0.735 350 K HN 0.452 nan 8.250 nan 0.000 0.451 351 L N 0.038 121.201 121.223 -0.100 0.000 2.551 351 L HA -0.051 3.482 4.340 -1.345 0.000 0.228 351 L C 1.348 178.187 176.870 -0.051 0.000 1.153 351 L CA 0.834 55.635 54.840 -0.065 0.000 0.851 351 L CB -0.073 41.957 42.059 -0.049 0.000 0.959 351 L HN 0.205 nan 8.230 nan 0.000 0.451 352 T N -2.456 112.066 114.554 -0.053 0.000 3.056 352 T HA -0.003 3.540 4.350 -1.345 0.000 0.241 352 T C 1.982 176.658 174.700 -0.040 0.000 1.006 352 T CA 0.551 62.629 62.100 -0.037 0.000 1.115 352 T CB 0.411 69.263 68.868 -0.025 0.000 0.939 352 T HN 0.114 nan 8.240 nan 0.000 0.462 353 S N 1.718 117.387 115.700 -0.053 0.000 2.447 353 S HA -0.035 3.628 4.470 -1.345 0.000 0.233 353 S C 2.048 176.616 174.600 -0.054 0.000 1.006 353 S CA 0.713 58.883 58.200 -0.051 0.000 0.957 353 S CB -0.154 63.009 63.200 -0.062 0.000 0.773 353 S HN 0.343 nan 8.310 nan 0.000 0.507 354 Q N 1.018 120.784 119.800 -0.056 0.000 2.187 354 Q HA -0.048 3.485 4.340 -1.345 0.000 0.199 354 Q C 1.887 177.860 176.000 -0.046 0.000 0.957 354 Q CA 0.766 56.539 55.803 -0.050 0.000 0.857 354 Q CB -0.397 28.311 28.738 -0.050 0.000 0.929 354 Q HN 0.636 nan 8.270 nan 0.000 0.453 355 D N 1.123 121.496 120.400 -0.044 0.000 2.097 355 D HA -0.191 3.642 4.640 -1.345 0.000 0.195 355 D C 1.233 177.500 176.300 -0.055 0.000 0.989 355 D CA 1.050 55.024 54.000 -0.043 0.000 0.827 355 D CB 0.304 41.083 40.800 -0.035 0.000 0.966 355 D HN 0.283 nan 8.370 nan 0.000 0.456 356 E N -0.178 119.985 120.200 -0.061 0.000 2.058 356 E HA -0.196 3.347 4.350 -1.345 0.000 0.194 356 E C 2.378 178.912 176.600 -0.109 0.000 0.997 356 E CA 1.808 58.156 56.400 -0.088 0.000 0.801 356 E CB -0.502 29.151 29.700 -0.077 0.000 0.746 356 E HN 0.532 nan 8.360 nan 0.000 0.450 357 T N 0.712 115.218 114.554 -0.079 0.000 2.759 357 T HA -0.210 3.333 4.350 -1.345 0.000 0.269 357 T C 2.041 176.709 174.700 -0.053 0.000 1.042 357 T CA 2.730 64.792 62.100 -0.063 0.000 1.140 357 T CB -0.672 68.171 68.868 -0.040 0.000 0.864 357 T HN 0.205 nan 8.240 nan 0.000 0.455 358 K N 0.752 121.120 120.400 -0.054 0.000 2.099 358 K HA 0.240 3.753 4.320 -1.345 0.000 0.203 358 K C 2.142 178.703 176.600 -0.066 0.000 1.047 358 K CA 1.437 57.698 56.287 -0.044 0.000 0.963 358 K CB -0.705 31.773 32.500 -0.037 0.000 0.759 358 K HN 0.579 nan 8.250 nan 0.000 0.451 359 E N 0.064 120.213 120.200 -0.085 0.000 2.110 359 E HA -0.106 3.437 4.350 -1.345 0.000 0.193 359 E C 1.864 178.357 176.600 -0.179 0.000 0.988 359 E CA 1.151 57.488 56.400 -0.106 0.000 0.804 359 E CB -0.158 29.486 29.700 -0.093 0.000 0.745 359 E HN 0.372 nan 8.360 nan 0.000 0.458 360 L N 0.057 121.133 121.223 -0.244 0.000 2.109 360 L HA -0.082 3.451 4.340 -1.345 0.000 0.207 360 L C 2.329 178.917 176.870 -0.470 0.000 1.086 360 L CA 2.117 56.677 54.840 -0.466 0.000 0.760 360 L CB -0.748 41.014 42.059 -0.494 0.000 0.910 360 L HN 0.347 nan 8.230 nan 0.000 0.437 361 T N -3.509 110.948 114.554 -0.162 0.000 2.915 361 T HA -0.031 3.512 4.350 -1.345 0.000 0.269 361 T C 1.845 176.544 174.700 -0.002 0.000 1.071 361 T CA 0.830 62.944 62.100 0.024 0.000 1.132 361 T CB -0.601 68.345 68.868 0.130 0.000 0.878 361 T HN 0.303 nan 8.240 nan 0.000 0.479 362 A N 1.791 124.581 122.820 -0.050 0.000 1.854 362 A HA 0.179 3.692 4.320 -1.345 0.000 0.214 362 A C 2.347 179.920 177.584 -0.018 0.000 1.192 362 A CA 1.152 53.189 52.037 -0.000 0.000 0.611 362 A CB -0.897 18.090 19.000 -0.022 0.000 0.832 362 A HN 0.506 nan 8.150 nan 0.000 0.442 363 I N -1.122 119.371 120.570 -0.128 0.000 2.113 363 I HA -0.337 3.026 4.170 -1.345 0.000 0.242 363 I C 2.440 178.509 176.117 -0.081 0.000 1.064 363 I CA 1.849 63.064 61.300 -0.141 0.000 1.320 363 I CB -0.444 37.407 38.000 -0.248 0.000 1.028 363 I HN 0.408 nan 8.210 nan 0.000 0.406 364 F N -0.589 119.192 119.950 -0.282 0.000 2.171 364 F HA -0.294 3.426 4.527 -1.345 0.000 0.300 364 F C 2.734 178.155 175.800 -0.631 0.000 1.090 364 F CA 1.239 58.898 58.000 -0.569 0.000 1.293 364 F CB -0.480 37.945 39.000 -0.959 0.000 1.013 364 F HN 0.213 nan 8.300 nan 0.000 0.486 365 H N 0.747 119.631 119.070 -0.310 0.000 2.353 365 H HA -0.174 3.575 4.556 -1.345 0.000 0.300 365 H C 2.387 177.703 175.328 -0.020 0.000 1.090 365 H CA 2.342 58.350 56.048 -0.067 0.000 1.327 365 H CB -0.300 29.498 29.762 0.060 0.000 1.383 365 H HN -0.056 nan 8.280 nan 0.000 0.508 366 K N 0.309 120.640 120.400 -0.115 0.000 2.063 366 K HA -0.128 3.385 4.320 -1.345 0.000 0.208 366 K C 2.341 178.870 176.600 -0.118 0.000 1.048 366 K CA 1.770 57.980 56.287 -0.129 0.000 0.928 366 K CB -0.587 31.888 32.500 -0.041 0.000 0.713 366 K HN 0.590 nan 8.250 nan 0.000 0.442 367 M N 0.740 120.292 119.600 -0.080 0.000 2.374 367 M HA 0.006 3.679 4.480 -1.345 0.000 0.264 367 M C 0.788 177.048 176.300 -0.067 0.000 1.067 367 M CA 1.003 56.269 55.300 -0.057 0.000 1.103 367 M CB -0.188 32.398 32.600 -0.023 0.000 1.402 367 M HN 0.154 nan 8.290 nan 0.000 0.444 368 D N 1.724 122.075 120.400 -0.080 0.000 2.416 368 D HA 0.149 3.982 4.640 -1.345 0.000 0.240 368 D C 1.043 177.312 176.300 -0.052 0.000 1.250 368 D CA 0.296 54.281 54.000 -0.024 0.000 0.967 368 D CB 0.735 41.597 40.800 0.103 0.000 1.059 368 D HN 0.159 nan 8.370 nan 0.000 0.512 369 K N 2.445 122.822 120.400 -0.039 0.000 2.026 369 K HA -0.228 3.285 4.320 -1.345 0.000 0.208 369 K C 2.031 178.618 176.600 -0.021 0.000 1.048 369 K CA 1.887 58.153 56.287 -0.036 0.000 0.929 369 K CB -1.733 30.751 32.500 -0.026 0.000 0.713 369 K HN 0.562 nan 8.250 nan 0.000 0.439 370 N N -0.286 118.410 118.700 -0.007 0.000 2.244 370 N HA 0.189 4.122 4.740 -1.345 0.000 0.183 370 N C 2.194 177.712 175.510 0.013 0.000 1.016 370 N CA 1.882 54.934 53.050 0.002 0.000 0.866 370 N CB -0.419 38.070 38.487 0.005 0.000 0.980 370 N HN 1.492 nan 8.380 nan 0.000 0.430 371 G N 0.233 109.049 108.800 0.026 0.000 2.141 371 G HA2 -0.264 2.889 3.960 -1.345 0.000 0.242 371 G HA3 -0.264 2.889 3.960 -1.345 0.000 0.242 371 G C 0.500 175.438 174.900 0.064 0.000 0.982 371 G CA 0.878 46.012 45.100 0.057 0.000 0.662 371 G HN 0.910 nan 8.290 nan 0.000 0.527 372 D N 0.582 121.009 120.400 0.044 0.000 2.352 372 D HA 0.282 4.115 4.640 -1.345 0.000 0.232 372 D C 1.806 178.103 176.300 -0.005 0.000 1.055 372 D CA 0.641 54.652 54.000 0.018 0.000 0.891 372 D CB -0.841 39.963 40.800 0.007 0.000 0.897 372 D HN 1.584 nan 8.370 nan 0.000 0.529 373 G N 0.156 108.967 108.800 0.018 0.000 2.187 373 G HA2 -0.333 2.820 3.960 -1.345 0.000 0.261 373 G HA3 -0.333 2.820 3.960 -1.345 0.000 0.261 373 G C -0.001 174.790 174.900 -0.182 0.000 1.000 373 G CA 0.594 45.591 45.100 -0.171 0.000 0.718 373 G HN 0.531 nan 8.290 nan 0.000 0.519 374 Q N -1.336 118.476 119.800 0.020 0.000 2.387 374 Q HA 0.874 4.407 4.340 -1.345 0.000 0.273 374 Q C -0.117 175.907 176.000 0.041 0.000 1.089 374 Q CA -0.791 55.021 55.803 0.015 0.000 0.824 374 Q CB 2.286 31.011 28.738 -0.022 0.000 1.367 374 Q HN 0.298 nan 8.270 nan 0.000 0.443 375 L N 0.628 121.828 121.223 -0.039 0.000 2.479 375 L HA 0.477 4.010 4.340 -1.345 0.000 0.255 375 L C -1.296 175.494 176.870 -0.135 0.000 1.026 375 L CA -1.123 53.647 54.840 -0.117 0.000 0.842 375 L CB 2.253 44.152 42.059 -0.266 0.000 1.444 375 L HN 0.740 nan 8.230 nan 0.000 0.409 376 D N -0.634 119.691 120.400 -0.126 0.000 2.385 376 D HA 0.266 4.099 4.640 -1.345 0.000 0.254 376 D C 0.764 176.984 176.300 -0.134 0.000 1.053 376 D CA -0.765 53.173 54.000 -0.103 0.000 0.992 376 D CB 1.070 41.832 40.800 -0.064 0.000 1.145 376 D HN 0.426 nan 8.370 nan 0.000 0.523 377 R N -0.043 120.400 120.500 -0.095 0.000 2.119 377 R HA -0.253 3.280 4.340 -1.345 0.000 0.246 377 R C 1.915 178.171 176.300 -0.074 0.000 1.146 377 R CA 2.034 58.085 56.100 -0.081 0.000 0.962 377 R CB -0.623 29.657 30.300 -0.033 0.000 0.863 377 R HN 0.608 nan 8.270 nan 0.000 0.442 378 A N 0.645 123.432 122.820 -0.055 0.000 1.902 378 A HA -0.187 3.326 4.320 -1.345 0.000 0.217 378 A C 1.917 179.476 177.584 -0.042 0.000 1.181 378 A CA 1.631 53.648 52.037 -0.034 0.000 0.623 378 A CB -0.415 18.570 19.000 -0.025 0.000 0.818 378 A HN 0.497 nan 8.150 nan 0.000 0.443 379 E N -0.217 119.935 120.200 -0.080 0.000 2.077 379 E HA -0.132 3.411 4.350 -1.345 0.000 0.193 379 E C 1.963 178.490 176.600 -0.123 0.000 0.989 379 E CA 1.128 57.472 56.400 -0.094 0.000 0.800 379 E CB -0.276 29.345 29.700 -0.132 0.000 0.746 379 E HN 0.626 nan 8.360 nan 0.000 0.452 380 L N 0.553 121.612 121.223 -0.274 0.000 2.046 380 L HA -0.189 3.344 4.340 -1.345 0.000 0.208 380 L C 2.414 179.298 176.870 0.023 0.000 1.077 380 L CA 0.867 55.472 54.840 -0.392 0.000 0.747 380 L CB -0.351 41.220 42.059 -0.813 0.000 0.896 380 L HN 0.159 nan 8.230 nan 0.000 0.432 381 I N 0.361 120.946 120.570 0.025 0.000 2.113 381 I HA -0.291 3.072 4.170 -1.345 0.000 0.238 381 I C 3.170 179.367 176.117 0.135 0.000 1.070 381 I CA 1.819 63.181 61.300 0.103 0.000 1.332 381 I CB -0.691 37.340 38.000 0.052 0.000 1.044 381 I HN 0.329 nan 8.210 nan 0.000 0.402 382 E N 0.953 121.207 120.200 0.090 0.000 2.118 382 E HA -0.188 3.355 4.350 -1.345 0.000 0.195 382 E C 2.254 178.929 176.600 0.126 0.000 0.992 382 E CA 1.568 58.019 56.400 0.085 0.000 0.804 382 E CB -1.603 28.126 29.700 0.048 0.000 0.741 382 E HN 0.673 nan 8.360 nan 0.000 0.458 383 G N -1.576 107.351 108.800 0.212 0.000 2.394 383 G HA2 -0.177 2.976 3.960 -1.345 0.000 0.214 383 G HA3 -0.177 2.976 3.960 -1.345 0.000 0.214 383 G C 1.675 176.645 174.900 0.116 0.000 1.176 383 G CA 0.923 46.165 45.100 0.237 0.000 0.786 383 G HN 0.582 nan 8.290 nan 0.000 0.533 384 Y N 0.896 121.276 120.300 0.134 0.000 2.242 384 Y HA -0.003 3.740 4.550 -1.345 0.000 0.291 384 Y C 2.971 178.905 175.900 0.056 0.000 1.137 384 Y CA 1.153 59.315 58.100 0.104 0.000 1.181 384 Y CB 0.162 38.759 38.460 0.228 0.000 0.989 384 Y HN 0.095 nan 8.280 nan 0.000 0.527 385 K N 0.005 120.554 120.400 0.248 0.000 2.057 385 K HA -0.214 3.299 4.320 -1.345 0.000 0.207 385 K C 2.342 179.003 176.600 0.101 0.000 1.049 385 K CA 1.515 57.885 56.287 0.139 0.000 0.931 385 K CB -0.237 32.319 32.500 0.094 0.000 0.714 385 K HN 0.431 nan 8.250 nan 0.000 0.440 386 E N 1.346 121.592 120.200 0.077 0.000 2.110 386 E HA -0.170 3.373 4.350 -1.345 0.000 0.193 386 E C 1.820 178.430 176.600 0.018 0.000 0.988 386 E CA 1.298 57.718 56.400 0.033 0.000 0.804 386 E CB -0.781 28.925 29.700 0.009 0.000 0.745 386 E HN 0.224 nan 8.360 nan 0.000 0.458 387 L N -0.483 120.746 121.223 0.011 0.000 2.083 387 L HA -0.126 3.407 4.340 -1.345 0.000 0.209 387 L C 2.434 179.332 176.870 0.046 0.000 1.083 387 L CA 1.806 56.639 54.840 -0.012 0.000 0.752 387 L CB -0.136 41.875 42.059 -0.079 0.000 0.899 387 L HN 0.290 nan 8.230 nan 0.000 0.433 388 M N -1.232 118.429 119.600 0.101 0.000 2.236 388 M HA -0.075 3.598 4.480 -1.345 0.000 0.266 388 M C 2.321 178.658 176.300 0.061 0.000 1.070 388 M CA 1.296 56.652 55.300 0.093 0.000 1.137 388 M CB -1.225 31.440 32.600 0.108 0.000 1.378 388 M HN 0.167 nan 8.290 nan 0.000 0.426 389 R N 0.867 121.400 120.500 0.055 0.000 2.303 389 R HA -0.057 3.476 4.340 -1.345 0.000 0.225 389 R C 0.806 177.129 176.300 0.039 0.000 1.114 389 R CA 0.717 56.845 56.100 0.046 0.000 1.007 389 R CB -0.329 29.996 30.300 0.041 0.000 0.861 389 R HN 0.458 nan 8.270 nan 0.000 0.471 390 M N -0.964 118.654 119.600 0.030 0.000 3.371 390 M HA 0.410 4.083 4.480 -1.345 0.000 0.212 390 M C -0.503 175.810 176.300 0.023 0.000 1.200 390 M CA -0.254 55.058 55.300 0.020 0.000 1.211 390 M CB 1.058 33.661 32.600 0.006 0.000 1.210 390 M HN -0.191 nan 8.290 nan 0.000 0.601 391 K N 0.238 120.659 120.400 0.035 0.000 2.555 391 K HA 0.932 4.445 4.320 -1.345 0.000 0.279 391 K C -0.904 175.729 176.600 0.054 0.000 0.986 391 K CA -0.355 55.954 56.287 0.038 0.000 0.880 391 K CB 1.434 33.958 32.500 0.040 0.000 1.474 391 K HN 0.567 nan 8.250 nan 0.000 0.433 397 M N 3.467 123.030 119.600 -0.062 0.000 2.374 397 M HA 0.062 3.735 4.480 -1.345 0.000 0.264 397 M C 1.345 177.637 176.300 -0.014 0.000 1.067 397 M CA 1.234 56.493 55.300 -0.067 0.000 1.103 397 M CB -0.673 31.855 32.600 -0.119 0.000 1.402 397 M HN 0.657 nan 8.290 nan 0.000 0.444 398 L N -0.351 120.869 121.223 -0.004 0.000 2.592 398 L HA -0.054 3.479 4.340 -1.345 0.000 0.227 398 L C 1.342 178.214 176.870 0.003 0.000 1.127 398 L CA -0.070 54.774 54.840 0.006 0.000 0.884 398 L CB -0.249 41.815 42.059 0.009 0.000 1.065 398 L HN 0.151 nan 8.230 nan 0.000 0.457 399 D N 0.623 121.026 120.400 0.005 0.000 2.178 399 D HA -0.138 3.695 4.640 -1.345 0.000 0.201 399 D C 2.167 178.466 176.300 -0.002 0.000 0.980 399 D CA 1.298 55.301 54.000 0.005 0.000 0.842 399 D CB 0.262 41.076 40.800 0.024 0.000 0.948 399 D HN 0.317 nan 8.370 nan 0.000 0.472 400 A N 0.338 123.164 122.820 0.010 0.000 1.872 400 A HA -0.096 3.417 4.320 -1.345 0.000 0.214 400 A C 2.385 179.971 177.584 0.003 0.000 1.187 400 A CA 1.526 53.571 52.037 0.014 0.000 0.614 400 A CB -0.393 18.621 19.000 0.022 0.000 0.826 400 A HN 0.158 nan 8.150 nan 0.000 0.442 401 S N 0.055 115.757 115.700 0.003 0.000 2.428 401 S HA 0.083 3.746 4.470 -1.345 0.000 0.230 401 S C 2.030 176.630 174.600 0.001 0.000 1.014 401 S CA 0.886 59.088 58.200 0.002 0.000 0.957 401 S CB -0.237 62.964 63.200 0.002 0.000 0.784 401 S HN 0.752 nan 8.310 nan 0.000 0.499 402 A N 1.214 124.030 122.820 -0.008 0.000 2.123 402 A HA 0.422 3.935 4.320 -1.345 0.000 0.214 402 A C 2.296 179.856 177.584 -0.039 0.000 1.152 402 A CA 0.951 52.985 52.037 -0.005 0.000 0.728 402 A CB -1.003 17.991 19.000 -0.010 0.000 0.814 402 A HN 0.402 nan 8.150 nan 0.000 0.464 403 V N 0.189 120.052 119.914 -0.086 0.000 2.233 403 V HA -0.308 3.005 4.120 -1.345 0.000 0.247 403 V C 2.312 178.356 176.094 -0.083 0.000 1.050 403 V CA 2.963 65.158 62.300 -0.176 0.000 1.010 403 V CB -0.852 30.899 31.823 -0.121 0.000 0.637 403 V HN 0.606 nan 8.190 nan 0.000 0.444 404 E N -0.998 119.203 120.200 0.002 0.000 2.070 404 E HA -0.374 3.169 4.350 -1.345 0.000 0.197 404 E C 2.139 178.776 176.600 0.062 0.000 1.004 404 E CA 2.041 58.466 56.400 0.042 0.000 0.805 404 E CB -0.231 29.497 29.700 0.047 0.000 0.744 404 E HN 0.930 nan 8.360 nan 0.000 0.451 405 H N -0.013 119.050 119.070 -0.011 0.000 2.389 405 H HA -0.095 3.654 4.556 -1.345 0.000 0.299 405 H C 1.939 177.268 175.328 0.002 0.000 1.081 405 H CA 1.957 58.004 56.048 -0.002 0.000 1.345 405 H CB 0.042 29.798 29.762 -0.010 0.000 1.393 405 H HN 0.127 nan 8.280 nan 0.000 0.520 406 E N -0.067 120.060 120.200 -0.121 0.000 2.072 406 E HA -0.086 3.457 4.350 -1.345 0.000 0.191 406 E C 2.344 178.921 176.600 -0.038 0.000 0.985 406 E CA 1.184 57.493 56.400 -0.152 0.000 0.801 406 E CB -0.463 29.129 29.700 -0.180 0.000 0.750 406 E HN 0.349 nan 8.360 nan 0.000 0.452 407 V N 1.524 121.483 119.914 0.075 0.000 2.287 407 V HA -0.256 3.057 4.120 -1.345 0.000 0.248 407 V C 1.779 177.998 176.094 0.208 0.000 1.053 407 V CA 2.235 64.724 62.300 0.315 0.000 1.027 407 V CB -0.535 31.450 31.823 0.269 0.000 0.646 407 V HN 0.309 nan 8.190 nan 0.000 0.447 408 D N -0.790 119.644 120.400 0.058 0.000 2.178 408 D HA -0.137 3.696 4.640 -1.345 0.000 0.202 408 D C 2.337 178.619 176.300 -0.030 0.000 0.974 408 D CA 0.846 54.857 54.000 0.019 0.000 0.841 408 D CB -0.123 40.680 40.800 0.005 0.000 0.953 408 D HN 0.374 nan 8.370 nan 0.000 0.478 409 Q N 0.406 120.128 119.800 -0.129 0.000 2.167 409 Q HA -0.056 3.477 4.340 -1.345 0.000 0.202 409 Q C 2.477 178.448 176.000 -0.049 0.000 0.970 409 Q CA 0.420 56.141 55.803 -0.135 0.000 0.855 409 Q CB -0.286 28.305 28.738 -0.245 0.000 0.911 409 Q HN 0.229 nan 8.270 nan 0.000 0.438 410 V N 0.880 120.788 119.914 -0.011 0.000 2.379 410 V HA -0.197 3.116 4.120 -1.345 0.000 0.245 410 V C 2.351 178.486 176.094 0.069 0.000 1.044 410 V CA 1.142 63.431 62.300 -0.018 0.000 1.036 410 V CB -0.549 31.165 31.823 -0.182 0.000 0.664 410 V HN 0.248 nan 8.190 nan 0.000 0.453 411 L N 0.432 121.739 121.223 0.139 0.000 2.191 411 L HA -0.200 3.333 4.340 -1.345 0.000 0.212 411 L C 2.285 179.192 176.870 0.062 0.000 1.103 411 L CA 1.877 56.791 54.840 0.123 0.000 0.769 411 L CB -0.686 41.446 42.059 0.121 0.000 0.908 411 L HN 0.465 nan 8.230 nan 0.000 0.438 412 D N 0.307 120.728 120.400 0.036 0.000 2.117 412 D HA -0.200 3.633 4.640 -1.345 0.000 0.197 412 D C 2.122 178.434 176.300 0.019 0.000 0.987 412 D CA 1.438 55.450 54.000 0.020 0.000 0.829 412 D CB 0.188 40.991 40.800 0.005 0.000 0.961 412 D HN 0.250 nan 8.370 nan 0.000 0.460 413 A N -0.008 122.822 122.820 0.017 0.000 1.975 413 A HA 0.285 3.798 4.320 -1.345 0.000 0.215 413 A C 2.454 180.052 177.584 0.023 0.000 1.170 413 A CA 1.488 53.533 52.037 0.014 0.000 0.656 413 A CB -0.918 18.084 19.000 0.003 0.000 0.821 413 A HN 0.315 nan 8.150 nan 0.000 0.449 414 V N 0.099 120.036 119.914 0.039 0.000 2.249 414 V HA 0.034 3.347 4.120 -1.345 0.000 0.239 414 V C 1.348 177.470 176.094 0.047 0.000 1.038 414 V CA 2.052 64.384 62.300 0.054 0.000 1.005 414 V CB -0.543 31.338 31.823 0.097 0.000 0.646 414 V HN 0.400 nan 8.190 nan 0.000 0.455 421 Y N 0.003 120.290 120.300 -0.023 0.000 2.518 421 Y HA 0.598 4.341 4.550 -1.345 0.000 0.344 421 Y C 0.297 176.179 175.900 -0.030 0.000 0.982 421 Y CA -1.052 57.030 58.100 -0.030 0.000 1.234 421 Y CB 0.267 38.713 38.460 -0.024 0.000 1.114 421 Y HN 0.654 nan 8.280 nan 0.000 0.515 422 I N 2.886 123.430 120.570 -0.043 0.000 2.353 422 I HA 0.207 3.570 4.170 -1.345 0.000 0.293 422 I C 0.141 176.235 176.117 -0.038 0.000 0.992 422 I CA -1.644 59.636 61.300 -0.032 0.000 1.268 422 I CB 1.142 39.121 38.000 -0.035 0.000 1.387 422 I HN 0.859 nan 8.210 nan 0.000 0.478 423 E N 3.983 124.166 120.200 -0.028 0.000 2.159 423 E HA 0.028 3.571 4.350 -1.345 0.000 0.272 423 E C 0.672 177.256 176.600 -0.026 0.000 1.138 423 E CA 0.079 56.433 56.400 -0.076 0.000 0.915 423 E CB 0.267 29.921 29.700 -0.077 0.000 1.028 423 E HN 0.839 nan 8.360 nan 0.000 0.423 424 Y N 2.515 122.790 120.300 -0.042 0.000 2.256 424 Y HA -0.276 3.467 4.550 -1.345 0.000 0.288 424 Y C 2.153 178.169 175.900 0.193 0.000 1.155 424 Y CA 1.157 59.238 58.100 -0.031 0.000 1.203 424 Y CB -0.375 37.930 38.460 -0.259 0.000 0.980 424 Y HN 0.443 nan 8.280 nan 0.000 0.530 425 S N 0.160 115.875 115.700 0.025 0.000 2.356 425 S HA -0.293 3.371 4.470 -1.345 0.000 0.223 425 S C 1.874 176.546 174.600 0.120 0.000 1.032 425 S CA 1.332 59.585 58.200 0.088 0.000 1.005 425 S CB -0.765 62.387 63.200 -0.080 0.000 0.867 425 S HN 0.711 nan 8.310 nan 0.000 0.449 426 E N 0.240 120.489 120.200 0.082 0.000 2.077 426 E HA -0.130 3.413 4.350 -1.345 0.000 0.193 426 E C 1.789 178.470 176.600 0.136 0.000 0.989 426 E CA 1.184 57.633 56.400 0.081 0.000 0.800 426 E CB -0.256 29.477 29.700 0.055 0.000 0.746 426 E HN 0.641 nan 8.360 nan 0.000 0.452 427 F N 0.629 120.625 119.950 0.077 0.000 2.075 427 F HA -0.231 3.489 4.527 -1.345 0.000 0.297 427 F C 2.028 177.918 175.800 0.150 0.000 1.113 427 F CA 1.391 59.458 58.000 0.112 0.000 1.218 427 F CB -0.402 38.664 39.000 0.111 0.000 0.984 427 F HN -0.141 nan 8.300 nan 0.000 0.472 428 V N 0.768 120.888 119.914 0.343 0.000 2.231 428 V HA -0.399 2.914 4.120 -1.345 0.000 0.248 428 V C 2.723 178.825 176.094 0.014 0.000 1.054 428 V CA 2.701 65.120 62.300 0.199 0.000 1.015 428 V CB -1.622 30.378 31.823 0.296 0.000 0.638 428 V HN 0.680 nan 8.190 nan 0.000 0.444 429 T N -1.167 113.409 114.554 0.035 0.000 2.652 429 T HA -0.213 3.330 4.350 -1.345 0.000 0.267 429 T C 1.815 176.492 174.700 -0.039 0.000 1.039 429 T CA 2.132 64.232 62.100 0.000 0.000 1.153 429 T CB -0.825 68.051 68.868 0.014 0.000 0.863 429 T HN 0.202 nan 8.240 nan 0.000 0.428 430 V N 2.626 122.504 119.914 -0.060 0.000 2.332 430 V HA -0.122 3.191 4.120 -1.345 0.000 0.248 430 V C 3.333 179.340 176.094 -0.145 0.000 1.055 430 V CA 1.869 64.116 62.300 -0.090 0.000 1.038 430 V CB -1.606 30.170 31.823 -0.078 0.000 0.651 430 V HN 0.759 nan 8.190 nan 0.000 0.450 431 A N -0.654 122.004 122.820 -0.270 0.000 1.902 431 A HA -0.194 3.319 4.320 -1.345 0.000 0.217 431 A C 2.210 179.738 177.584 -0.093 0.000 1.181 431 A CA 2.025 53.909 52.037 -0.255 0.000 0.623 431 A CB -0.408 18.311 19.000 -0.468 0.000 0.818 431 A HN 0.422 nan 8.150 nan 0.000 0.443 432 M N -0.268 119.281 119.600 -0.085 0.000 2.236 432 M HA -0.060 3.613 4.480 -1.345 0.000 0.266 432 M C 1.303 177.590 176.300 -0.022 0.000 1.070 432 M CA 1.164 56.438 55.300 -0.044 0.000 1.137 432 M CB -1.443 31.129 32.600 -0.047 0.000 1.378 432 M HN 0.304 nan 8.290 nan 0.000 0.426 433 D N 0.304 120.689 120.400 -0.025 0.000 2.117 433 D HA -0.107 3.726 4.640 -1.345 0.000 0.197 433 D C 2.185 178.487 176.300 0.003 0.000 0.987 433 D CA 1.064 55.059 54.000 -0.007 0.000 0.829 433 D CB -0.218 40.576 40.800 -0.009 0.000 0.961 433 D HN 0.313 nan 8.370 nan 0.000 0.460 434 R N 0.508 121.004 120.500 -0.007 0.000 2.081 434 R HA -0.090 3.443 4.340 -1.345 0.000 0.235 434 R C 2.402 178.717 176.300 0.025 0.000 1.131 434 R CA 1.058 57.161 56.100 0.005 0.000 0.960 434 R CB -0.035 30.259 30.300 -0.009 0.000 0.856 434 R HN -0.023 nan 8.270 nan 0.000 0.436 435 K N -0.428 119.988 120.400 0.027 0.000 2.097 435 K HA -0.062 3.451 4.320 -1.345 0.000 0.205 435 K C 2.239 178.862 176.600 0.038 0.000 1.050 435 K CA 1.701 58.011 56.287 0.039 0.000 0.938 435 K CB -0.583 31.942 32.500 0.041 0.000 0.718 435 K HN 0.377 nan 8.250 nan 0.000 0.442 436 T N 1.334 115.906 114.554 0.030 0.000 2.737 436 T HA -0.043 3.500 4.350 -1.345 0.000 0.265 436 T C 1.800 176.553 174.700 0.089 0.000 1.038 436 T CA 1.465 63.590 62.100 0.042 0.000 1.144 436 T CB -0.290 68.592 68.868 0.024 0.000 0.866 436 T HN 0.186 nan 8.240 nan 0.000 0.434 437 L N 0.533 121.800 121.223 0.073 0.000 1.994 437 L HA -0.019 3.514 4.340 -1.345 0.000 0.208 437 L C 2.313 179.238 176.870 0.091 0.000 1.071 437 L CA 1.437 56.326 54.840 0.081 0.000 0.745 437 L CB -0.373 41.718 42.059 0.052 0.000 0.892 437 L HN 0.219 nan 8.230 nan 0.000 0.431 438 L N -1.197 120.071 121.223 0.075 0.000 2.081 438 L HA -0.275 3.258 4.340 -1.345 0.000 0.212 438 L C 2.720 179.654 176.870 0.107 0.000 1.080 438 L CA 1.565 56.450 54.840 0.075 0.000 0.754 438 L CB -0.511 41.585 42.059 0.061 0.000 0.893 438 L HN 0.292 nan 8.230 nan 0.000 0.433 439 S N -0.783 114.998 115.700 0.134 0.000 2.368 439 S HA -0.202 3.461 4.470 -1.345 0.000 0.224 439 S C 2.144 176.958 174.600 0.358 0.000 1.029 439 S CA 1.243 59.568 58.200 0.208 0.000 0.988 439 S CB -0.126 63.155 63.200 0.135 0.000 0.838 439 S HN 0.328 nan 8.310 nan 0.000 0.462 440 R N 0.771 121.472 120.500 0.335 0.000 2.075 440 R HA -0.051 3.482 4.340 -1.345 0.000 0.232 440 R C 2.040 178.443 176.300 0.171 0.000 1.126 440 R CA 1.665 57.953 56.100 0.313 0.000 0.963 440 R CB -0.235 30.232 30.300 0.280 0.000 0.858 440 R HN 0.470 nan 8.270 nan 0.000 0.435 441 E N -0.090 120.171 120.200 0.101 0.000 2.110 441 E HA -0.193 3.350 4.350 -1.345 0.000 0.193 441 E C 2.242 178.846 176.600 0.007 0.000 0.988 441 E CA 1.017 57.427 56.400 0.016 0.000 0.804 441 E CB -0.034 29.680 29.700 0.024 0.000 0.745 441 E HN 0.331 nan 8.360 nan 0.000 0.458 442 R N 0.389 120.929 120.500 0.066 0.000 2.070 442 R HA -0.149 3.384 4.340 -1.345 0.000 0.233 442 R C 2.518 178.860 176.300 0.070 0.000 1.137 442 R CA 1.003 57.145 56.100 0.070 0.000 0.945 442 R CB -0.430 29.933 30.300 0.105 0.000 0.845 442 R HN 0.118 nan 8.270 nan 0.000 0.430 443 L N 1.518 122.803 121.223 0.103 0.000 2.042 443 L HA -0.195 3.338 4.340 -1.345 0.000 0.210 443 L C 2.171 179.108 176.870 0.112 0.000 1.076 443 L CA 1.862 56.774 54.840 0.120 0.000 0.749 443 L CB -0.454 41.586 42.059 -0.031 0.000 0.893 443 L HN 0.183 nan 8.230 nan 0.000 0.432 444 E N -0.748 119.358 120.200 -0.157 0.000 2.051 444 E HA -0.265 3.278 4.350 -1.345 0.000 0.192 444 E C 2.366 178.817 176.600 -0.248 0.000 0.991 444 E CA 1.235 57.239 56.400 -0.660 0.000 0.799 444 E CB -0.095 29.068 29.700 -0.895 0.000 0.748 444 E HN 0.440 nan 8.360 nan 0.000 0.449 445 R N -0.105 120.324 120.500 -0.118 0.000 2.096 445 R HA -0.197 3.336 4.340 -1.345 0.000 0.240 445 R C 2.398 178.698 176.300 0.001 0.000 1.139 445 R CA 1.303 57.375 56.100 -0.046 0.000 0.952 445 R CB -0.388 29.900 30.300 -0.020 0.000 0.854 445 R HN 0.204 nan 8.270 nan 0.000 0.436 446 A N 0.569 123.409 122.820 0.034 0.000 1.877 446 A HA -0.200 3.313 4.320 -1.345 0.000 0.216 446 A C 1.987 179.616 177.584 0.075 0.000 1.186 446 A CA 1.191 53.260 52.037 0.055 0.000 0.620 446 A CB -0.694 18.348 19.000 0.070 0.000 0.822 446 A HN 0.376 nan 8.150 nan 0.000 0.443 447 F N 0.621 120.544 119.950 -0.044 0.000 2.095 447 F HA -0.226 3.495 4.527 -1.343 0.000 0.298 447 F C 2.479 178.263 175.800 -0.027 0.000 1.104 447 F CA 1.959 59.928 58.000 -0.051 0.000 1.232 447 F CB -0.024 38.999 39.000 0.038 0.000 0.987 447 F HN 0.060 nan 8.300 nan 0.000 0.475 448 R N -0.120 120.484 120.500 0.173 0.000 2.091 448 R HA -0.207 3.326 4.340 -1.345 0.000 0.238 448 R C 2.098 178.389 176.300 -0.014 0.000 1.136 448 R CA 1.737 57.880 56.100 0.072 0.000 0.959 448 R CB -1.383 28.927 30.300 0.016 0.000 0.856 448 R HN 0.380 nan 8.270 nan 0.000 0.437 449 M N -0.251 119.344 119.600 -0.008 0.000 2.117 449 M HA -0.111 3.562 4.480 -1.345 0.000 0.262 449 M C 1.916 178.186 176.300 -0.050 0.000 1.065 449 M CA 1.462 56.748 55.300 -0.023 0.000 1.114 449 M CB -0.473 32.128 32.600 0.001 0.000 1.361 449 M HN 0.091 nan 8.290 nan 0.000 0.408 450 F N 0.358 120.182 119.950 -0.210 0.000 2.234 450 F HA -0.101 3.618 4.527 -1.347 0.000 0.299 450 F C 0.826 176.444 175.800 -0.304 0.000 1.087 450 F CA 1.178 59.013 58.000 -0.276 0.000 1.340 450 F CB -0.328 38.446 39.000 -0.377 0.000 1.031 450 F HN 0.123 nan 8.300 nan 0.000 0.500 451 D N 0.212 120.425 120.400 -0.311 0.000 2.600 451 D HA 0.016 3.849 4.640 -1.345 0.000 0.226 451 D C 1.431 177.594 176.300 -0.228 0.000 1.119 451 D CA 0.570 54.382 54.000 -0.314 0.000 1.051 451 D CB -0.020 40.634 40.800 -0.242 0.000 1.106 451 D HN 0.316 nan 8.370 nan 0.000 0.491 452 S N 1.826 117.353 115.700 -0.289 0.000 2.399 452 S HA -0.217 3.446 4.470 -1.345 0.000 0.231 452 S C 1.261 175.776 174.600 -0.143 0.000 1.022 452 S CA 0.921 58.997 58.200 -0.206 0.000 0.983 452 S CB -0.102 62.957 63.200 -0.235 0.000 0.803 452 S HN 0.488 nan 8.310 nan 0.000 0.480 453 D N 0.642 120.958 120.400 -0.140 0.000 2.328 453 D HA 0.068 3.901 4.640 -1.345 0.000 0.221 453 D C -0.222 176.041 176.300 -0.062 0.000 1.072 453 D CA -0.144 53.800 54.000 -0.092 0.000 0.850 453 D CB -1.097 39.650 40.800 -0.089 0.000 0.922 453 D HN 0.248 nan 8.370 nan 0.000 0.516 454 N N 0.183 118.847 118.700 -0.060 0.000 2.727 454 N HA -0.213 3.720 4.740 -1.345 0.000 0.249 454 N C 0.847 176.357 175.510 -0.000 0.000 1.048 454 N CA 1.012 54.048 53.050 -0.023 0.000 0.714 454 N CB -1.931 36.545 38.487 -0.017 0.000 0.959 454 N HN 0.464 nan 8.380 nan 0.000 0.544 455 S N -2.080 113.618 115.700 -0.004 0.000 2.496 455 S HA 0.251 3.914 4.470 -1.345 0.000 0.224 455 S C 1.743 176.382 174.600 0.065 0.000 0.996 455 S CA 1.055 59.266 58.200 0.018 0.000 0.927 455 S CB 0.346 63.546 63.200 0.001 0.000 0.774 455 S HN 1.192 nan 8.310 nan 0.000 0.524 456 G N 0.931 109.796 108.800 0.109 0.000 2.179 456 G HA2 -0.210 2.943 3.960 -1.345 0.000 0.260 456 G HA3 -0.210 2.943 3.960 -1.345 0.000 0.260 456 G C -0.050 175.038 174.900 0.314 0.000 0.977 456 G CA 0.478 45.706 45.100 0.214 0.000 0.641 456 G HN 0.607 nan 8.290 nan 0.000 0.533 457 K N 0.154 120.682 120.400 0.212 0.000 2.385 457 K HA 0.713 4.226 4.320 -1.345 0.000 0.248 457 K C -0.065 176.598 176.600 0.105 0.000 0.955 457 K CA -0.833 55.584 56.287 0.216 0.000 0.816 457 K CB 2.536 35.114 32.500 0.130 0.000 1.250 457 K HN 0.583 nan 8.250 nan 0.000 0.434 458 I N -1.372 119.269 120.570 0.118 0.000 2.406 458 I HA 0.333 3.696 4.170 -1.345 0.000 0.290 458 I C 0.436 176.588 176.117 0.059 0.000 0.999 458 I CA -0.747 60.562 61.300 0.014 0.000 1.124 458 I CB 1.939 39.860 38.000 -0.130 0.000 1.289 458 I HN 0.556 nan 8.210 nan 0.000 0.441 459 S N 3.581 119.313 115.700 0.053 0.000 2.584 459 S HA 0.154 3.817 4.470 -1.345 0.000 0.270 459 S C 1.007 175.662 174.600 0.092 0.000 1.346 459 S CA -0.144 58.100 58.200 0.074 0.000 1.018 459 S CB 1.461 64.697 63.200 0.060 0.000 0.899 459 S HN 0.744 nan 8.310 nan 0.000 0.542 460 S N 1.424 117.209 115.700 0.142 0.000 2.400 460 S HA -0.092 3.571 4.470 -1.345 0.000 0.232 460 S C 1.920 176.650 174.600 0.217 0.000 1.025 460 S CA 1.708 60.046 58.200 0.229 0.000 0.993 460 S CB -0.858 62.503 63.200 0.269 0.000 0.808 460 S HN 0.875 nan 8.310 nan 0.000 0.478 461 T N 1.970 116.615 114.554 0.152 0.000 2.708 461 T HA -0.089 3.454 4.350 -1.345 0.000 0.266 461 T C 1.684 176.442 174.700 0.096 0.000 1.037 461 T CA 1.230 63.409 62.100 0.132 0.000 1.146 461 T CB -0.280 68.647 68.868 0.099 0.000 0.865 461 T HN 0.515 nan 8.240 nan 0.000 0.435 462 E N 0.680 120.921 120.200 0.069 0.000 2.106 462 E HA 0.005 3.548 4.350 -1.345 0.000 0.192 462 E C 2.224 178.746 176.600 -0.130 0.000 0.984 462 E CA 0.615 57.050 56.400 0.058 0.000 0.806 462 E CB -0.249 29.560 29.700 0.181 0.000 0.750 462 E HN 0.392 nan 8.360 nan 0.000 0.458 463 L N 0.573 121.689 121.223 -0.179 0.000 2.046 463 L HA -0.201 3.332 4.340 -1.345 0.000 0.208 463 L C 2.580 179.163 176.870 -0.477 0.000 1.077 463 L CA 0.992 55.567 54.840 -0.442 0.000 0.747 463 L CB -0.472 41.320 42.059 -0.444 0.000 0.896 463 L HN 0.171 nan 8.230 nan 0.000 0.432 464 A N -0.376 122.392 122.820 -0.086 0.000 1.902 464 A HA -0.208 3.305 4.320 -1.345 0.000 0.217 464 A C 2.350 180.015 177.584 0.136 0.000 1.181 464 A CA 2.390 54.579 52.037 0.255 0.000 0.623 464 A CB -0.892 18.344 19.000 0.394 0.000 0.818 464 A HN 0.402 nan 8.150 nan 0.000 0.443 465 T N 0.329 114.908 114.554 0.042 0.000 2.674 465 T HA -0.099 3.444 4.350 -1.345 0.000 0.265 465 T C 1.828 176.489 174.700 -0.066 0.000 1.039 465 T CA 1.598 63.715 62.100 0.029 0.000 1.150 465 T CB -0.438 68.460 68.868 0.050 0.000 0.864 465 T HN 0.402 nan 8.240 nan 0.000 0.427 466 I N 0.241 120.654 120.570 -0.262 0.000 2.127 466 I HA -0.139 3.224 4.170 -1.345 0.000 0.241 466 I C 2.058 177.989 176.117 -0.311 0.000 1.075 466 I CA 1.610 62.660 61.300 -0.415 0.000 1.334 466 I CB -0.462 37.093 38.000 -0.742 0.000 1.040 466 I HN 0.180 nan 8.210 nan 0.000 0.405 467 F N 0.464 120.285 119.950 -0.215 0.000 2.293 467 F HA -0.114 3.606 4.527 -1.345 0.000 0.300 467 F C 2.488 178.293 175.800 0.008 0.000 1.086 467 F CA 0.801 58.701 58.000 -0.167 0.000 1.375 467 F CB -0.666 38.041 39.000 -0.488 0.000 1.045 467 F HN 0.078 nan 8.300 nan 0.000 0.516 468 G N -0.217 108.700 108.800 0.196 0.000 2.402 468 G HA2 -0.172 2.981 3.960 -1.345 0.000 0.216 468 G HA3 -0.172 2.981 3.960 -1.345 0.000 0.216 468 G C 1.684 176.656 174.900 0.120 0.000 1.162 468 G CA 0.899 46.107 45.100 0.179 0.000 0.777 468 G HN 0.209 nan 8.290 nan 0.000 0.539 469 V N 1.828 121.789 119.914 0.079 0.000 2.515 469 V HA -0.122 3.191 4.120 -1.345 0.000 0.250 469 V C 2.782 178.905 176.094 0.049 0.000 1.058 469 V CA 2.091 64.425 62.300 0.056 0.000 1.064 469 V CB -0.155 31.692 31.823 0.040 0.000 0.675 469 V HN 0.522 nan 8.190 nan 0.000 0.461 470 S N -1.443 114.298 115.700 0.069 0.000 2.577 470 S HA 0.109 3.772 4.470 -1.345 0.000 0.219 470 S C 0.642 175.313 174.600 0.118 0.000 0.962 470 S CA 0.348 58.602 58.200 0.090 0.000 0.921 470 S CB -0.233 63.028 63.200 0.101 0.000 0.789 470 S HN 0.572 nan 8.310 nan 0.000 0.497 471 D N 0.426 120.901 120.400 0.124 0.000 2.723 471 D HA -0.138 3.695 4.640 -1.345 0.000 0.236 471 D C -0.911 175.466 176.300 0.129 0.000 1.138 471 D CA 0.389 54.458 54.000 0.115 0.000 0.676 471 D CB -1.502 39.342 40.800 0.074 0.000 1.069 471 D HN 0.328 nan 8.370 nan 0.000 0.430 472 V N 1.208 121.237 119.914 0.193 0.000 2.394 472 V HA 0.287 3.600 4.120 -1.345 0.000 0.282 472 V C 0.646 176.878 176.094 0.229 0.000 1.031 472 V CA -0.668 61.730 62.300 0.163 0.000 0.881 472 V CB 1.687 33.562 31.823 0.086 0.000 0.982 472 V HN 0.305 nan 8.190 nan 0.000 0.451 473 D N 3.465 123.941 120.400 0.126 0.000 2.455 473 D HA 0.008 3.841 4.640 -1.345 0.000 0.241 473 D C 1.411 177.733 176.300 0.035 0.000 1.138 473 D CA 0.813 54.861 54.000 0.079 0.000 0.877 473 D CB 1.300 42.101 40.800 0.002 0.000 1.187 473 D HN 0.507 nan 8.370 nan 0.000 0.451 474 S N 2.578 118.258 115.700 -0.033 0.000 2.369 474 S HA -0.323 3.340 4.470 -1.345 0.000 0.225 474 S C 2.138 176.293 174.600 -0.742 0.000 1.043 474 S CA 2.227 60.192 58.200 -0.393 0.000 1.074 474 S CB -0.640 62.464 63.200 -0.160 0.000 0.962 474 S HN 0.665 nan 8.310 nan 0.000 0.433 475 E N 0.059 120.029 120.200 -0.383 0.000 2.153 475 E HA -0.122 3.421 4.350 -1.345 0.000 0.194 475 E C 1.976 178.404 176.600 -0.287 0.000 0.988 475 E CA 1.850 58.057 56.400 -0.322 0.000 0.811 475 E CB -1.758 27.832 29.700 -0.183 0.000 0.746 475 E HN 0.795 nan 8.360 nan 0.000 0.466 476 T N 0.276 114.697 114.554 -0.221 0.000 2.643 476 T HA -0.157 3.386 4.350 -1.345 0.000 0.264 476 T C 1.908 176.530 174.700 -0.130 0.000 1.045 476 T CA 1.706 63.724 62.100 -0.137 0.000 1.155 476 T CB -0.587 68.234 68.868 -0.078 0.000 0.863 476 T HN 0.851 nan 8.240 nan 0.000 0.420 477 W N 2.239 123.390 121.300 -0.249 0.000 2.363 477 W HA -0.016 3.837 4.660 -1.346 0.000 0.296 477 W C 1.623 178.039 176.519 -0.172 0.000 1.212 477 W CA 0.676 57.802 57.345 -0.365 0.000 1.260 477 W CB -0.676 28.283 29.460 -0.836 0.000 1.131 477 W HN 0.221 nan 8.180 nan 0.000 0.530 478 K N 1.243 121.327 120.400 -0.527 0.000 2.103 478 K HA -0.161 3.352 4.320 -1.345 0.000 0.207 478 K C 2.839 179.348 176.600 -0.152 0.000 1.048 478 K CA 2.339 58.364 56.287 -0.437 0.000 0.930 478 K CB -0.491 31.610 32.500 -0.666 0.000 0.716 478 K HN 0.296 nan 8.250 nan 0.000 0.444 479 S N 0.674 116.287 115.700 -0.145 0.000 2.387 479 S HA -0.050 3.613 4.470 -1.345 0.000 0.226 479 S C 2.133 176.714 174.600 -0.033 0.000 1.026 479 S CA 1.009 59.160 58.200 -0.081 0.000 0.972 479 S CB -0.272 62.875 63.200 -0.087 0.000 0.814 479 S HN -0.019 nan 8.310 nan 0.000 0.477 480 V N 1.144 121.049 119.914 -0.015 0.000 2.427 480 V HA -0.112 3.201 4.120 -1.345 0.000 0.248 480 V C 2.381 178.501 176.094 0.045 0.000 1.051 480 V CA 1.377 63.682 62.300 0.008 0.000 1.048 480 V CB -0.490 31.331 31.823 -0.002 0.000 0.666 480 V HN 0.621 nan 8.190 nan 0.000 0.456 481 L N 1.161 122.441 121.223 0.096 0.000 2.012 481 L HA -0.140 3.393 4.340 -1.345 0.000 0.210 481 L C 2.576 179.492 176.870 0.077 0.000 1.073 481 L CA 2.684 57.605 54.840 0.134 0.000 0.748 481 L CB -1.182 41.017 42.059 0.233 0.000 0.891 481 L HN 0.385 nan 8.230 nan 0.000 0.431 482 S N -1.095 114.631 115.700 0.043 0.000 2.382 482 S HA -0.267 3.396 4.470 -1.345 0.000 0.228 482 S C 2.116 176.727 174.600 0.018 0.000 1.027 482 S CA 1.650 59.865 58.200 0.024 0.000 0.991 482 S CB -0.615 62.585 63.200 0.001 0.000 0.823 482 S HN 0.627 nan 8.310 nan 0.000 0.469 483 E N 0.286 120.493 120.200 0.012 0.000 2.106 483 E HA -0.032 3.511 4.350 -1.345 0.000 0.192 483 E C 2.198 178.805 176.600 0.011 0.000 0.984 483 E CA 1.097 57.501 56.400 0.006 0.000 0.806 483 E CB -0.349 29.350 29.700 -0.002 0.000 0.750 483 E HN 0.514 nan 8.360 nan 0.000 0.458 484 V N 0.378 120.304 119.914 0.020 0.000 2.379 484 V HA -0.089 3.224 4.120 -1.345 0.000 0.245 484 V C 0.948 177.056 176.094 0.024 0.000 1.044 484 V CA 1.882 64.194 62.300 0.020 0.000 1.036 484 V CB 0.125 31.963 31.823 0.025 0.000 0.664 484 V HN 0.068 nan 8.190 nan 0.000 0.453 485 D N -1.407 119.013 120.400 0.035 0.000 2.602 485 D HA 0.513 4.346 4.640 -1.345 0.000 0.245 485 D C 0.885 177.205 176.300 0.034 0.000 1.325 485 D CA 0.373 54.394 54.000 0.035 0.000 0.952 485 D CB 1.778 42.605 40.800 0.046 0.000 1.317 485 D HN 0.240 nan 8.370 nan 0.000 0.577 486 K N 2.620 123.035 120.400 0.024 0.000 2.148 486 K HA -0.093 3.420 4.320 -1.345 0.000 0.204 486 K C 1.071 177.686 176.600 0.025 0.000 1.050 486 K CA 1.124 57.424 56.287 0.021 0.000 0.942 486 K CB -0.499 32.009 32.500 0.014 0.000 0.724 486 K HN 0.382 nan 8.250 nan 0.000 0.446 487 N N 1.163 119.880 118.700 0.028 0.000 2.378 487 N HA 0.005 3.938 4.740 -1.345 0.000 0.243 487 N C -0.506 175.028 175.510 0.040 0.000 1.137 487 N CA -0.304 52.764 53.050 0.030 0.000 0.862 487 N CB -0.270 38.233 38.487 0.026 0.000 1.116 487 N HN 0.575 nan 8.380 nan 0.000 0.499 488 N N 1.577 120.305 118.700 0.048 0.000 2.492 488 N HA -0.049 3.884 4.740 -1.345 0.000 0.262 488 N C -0.955 174.594 175.510 0.064 0.000 1.202 488 N CA 0.353 53.442 53.050 0.064 0.000 0.926 488 N CB 0.708 39.244 38.487 0.081 0.000 1.078 488 N HN 0.105 nan 8.380 nan 0.000 0.454 489 D N 1.589 122.032 120.400 0.071 0.000 2.938 489 D HA 0.248 4.081 4.640 -1.345 0.000 0.369 489 D C 0.720 177.068 176.300 0.080 0.000 1.301 489 D CA -0.493 53.547 54.000 0.066 0.000 0.805 489 D CB -0.067 40.765 40.800 0.053 0.000 1.161 489 D HN 0.716 nan 8.370 nan 0.000 0.474 490 G N 0.262 109.123 108.800 0.102 0.000 2.225 490 G HA2 -0.293 2.860 3.960 -1.345 0.000 0.267 490 G HA3 -0.293 2.860 3.960 -1.345 0.000 0.267 490 G C -0.156 174.818 174.900 0.124 0.000 1.024 490 G CA 0.206 45.381 45.100 0.124 0.000 0.784 490 G HN 0.504 nan 8.290 nan 0.000 0.507 491 E N -1.349 118.925 120.200 0.124 0.000 2.335 491 E HA 0.500 4.043 4.350 -1.345 0.000 0.280 491 E C -0.373 176.311 176.600 0.139 0.000 0.918 491 E CA -0.632 55.841 56.400 0.121 0.000 0.765 491 E CB 2.918 32.676 29.700 0.096 0.000 1.218 491 E HN 0.733 nan 8.360 nan 0.000 0.425 492 V N -0.291 119.724 119.914 0.167 0.000 2.680 492 V HA 0.588 3.901 4.120 -1.345 0.000 0.309 492 V C -0.410 175.822 176.094 0.231 0.000 1.052 492 V CA -0.920 61.494 62.300 0.189 0.000 0.908 492 V CB 1.731 33.697 31.823 0.238 0.000 1.001 492 V HN 0.703 nan 8.190 nan 0.000 0.431 493 D N 2.914 123.408 120.400 0.158 0.000 2.466 493 D HA 0.216 4.049 4.640 -1.345 0.000 0.262 493 D C 0.858 177.104 176.300 -0.090 0.000 1.177 493 D CA -0.806 53.274 54.000 0.134 0.000 1.035 493 D CB 0.674 41.520 40.800 0.077 0.000 1.105 493 D HN 0.463 nan 8.370 nan 0.000 0.551 494 F N 0.197 119.793 119.950 -0.590 0.000 2.095 494 F HA -0.170 3.549 4.527 -1.346 0.000 0.298 494 F C 1.765 177.339 175.800 -0.376 0.000 1.104 494 F CA 2.158 59.529 58.000 -1.049 0.000 1.232 494 F CB -0.364 37.989 39.000 -1.078 0.000 0.987 494 F HN 0.455 nan 8.300 nan 0.000 0.475 495 D N -0.450 119.648 120.400 -0.504 0.000 2.178 495 D HA -0.159 3.674 4.640 -1.345 0.000 0.202 495 D C 2.020 178.140 176.300 -0.300 0.000 0.974 495 D CA 1.394 55.130 54.000 -0.439 0.000 0.841 495 D CB -0.064 40.637 40.800 -0.166 0.000 0.953 495 D HN 0.496 nan 8.370 nan 0.000 0.478 496 E N -0.948 119.156 120.200 -0.159 0.000 2.106 496 E HA -0.119 3.424 4.350 -1.345 0.000 0.192 496 E C 1.591 178.179 176.600 -0.019 0.000 0.984 496 E CA 0.425 56.795 56.400 -0.049 0.000 0.806 496 E CB -0.130 29.591 29.700 0.035 0.000 0.750 496 E HN 0.339 nan 8.360 nan 0.000 0.458 497 F N 2.034 121.863 119.950 -0.202 0.000 2.102 497 F HA -0.222 3.498 4.527 -1.345 0.000 0.298 497 F C 2.446 178.123 175.800 -0.205 0.000 1.105 497 F CA 1.589 59.511 58.000 -0.131 0.000 1.239 497 F CB -0.188 38.771 39.000 -0.069 0.000 0.991 497 F HN -0.063 nan 8.300 nan 0.000 0.474 498 Q N 0.523 120.008 119.800 -0.524 0.000 2.084 498 Q HA -0.257 3.276 4.340 -1.345 0.000 0.202 498 Q C 2.164 178.003 176.000 -0.267 0.000 0.978 498 Q CA 2.100 57.553 55.803 -0.583 0.000 0.844 498 Q CB -0.405 27.840 28.738 -0.822 0.000 0.898 498 Q HN 0.619 nan 8.270 nan 0.000 0.426 499 Q N -0.385 119.293 119.800 -0.203 0.000 2.084 499 Q HA -0.124 3.409 4.340 -1.345 0.000 0.202 499 Q C 2.298 178.257 176.000 -0.068 0.000 0.978 499 Q CA 1.667 57.414 55.803 -0.094 0.000 0.844 499 Q CB -0.070 28.625 28.738 -0.071 0.000 0.898 499 Q HN 0.415 nan 8.270 nan 0.000 0.426 500 M N 0.138 119.691 119.600 -0.080 0.000 2.080 500 M HA -0.214 3.459 4.480 -1.345 0.000 0.260 500 M C 2.067 178.326 176.300 -0.069 0.000 1.068 500 M CA 1.514 56.789 55.300 -0.042 0.000 1.109 500 M CB -0.267 32.353 32.600 0.033 0.000 1.342 500 M HN 0.235 nan 8.290 nan 0.000 0.405 501 L N -0.368 120.775 121.223 -0.134 0.000 2.141 501 L HA -0.189 3.344 4.340 -1.345 0.000 0.209 501 L C 2.303 179.185 176.870 0.020 0.000 1.094 501 L CA 0.836 55.641 54.840 -0.058 0.000 0.763 501 L CB -0.624 41.375 42.059 -0.100 0.000 0.908 501 L HN 0.349 nan 8.230 nan 0.000 0.437 502 L N -0.234 121.007 121.223 0.029 0.000 2.056 502 L HA -0.193 3.340 4.340 -1.345 0.000 0.207 502 L C 2.674 179.535 176.870 -0.015 0.000 1.078 502 L CA 1.364 56.214 54.840 0.017 0.000 0.749 502 L CB -0.395 41.677 42.059 0.022 0.000 0.901 502 L HN 0.227 nan 8.230 nan 0.000 0.433 503 K N 0.058 120.446 120.400 -0.021 0.000 2.148 503 K HA -0.103 3.410 4.320 -1.345 0.000 0.204 503 K C 1.957 178.539 176.600 -0.030 0.000 1.050 503 K CA 0.990 57.262 56.287 -0.025 0.000 0.942 503 K CB -0.123 32.364 32.500 -0.022 0.000 0.724 503 K HN 0.319 nan 8.250 nan 0.000 0.446 504 L N 0.810 122.012 121.223 -0.034 0.000 2.465 504 L HA -0.080 3.454 4.340 -1.345 0.000 0.224 504 L C 1.644 178.499 176.870 -0.024 0.000 1.145 504 L CA 0.385 55.202 54.840 -0.038 0.000 0.834 504 L CB -0.168 41.858 42.059 -0.056 0.000 0.944 504 L HN 0.321 nan 8.230 nan 0.000 0.451 505 C N -2.298 116.987 119.300 -0.024 0.000 2.741 505 C HA 0.632 4.285 4.460 -1.345 0.000 0.267 505 C C 1.354 176.324 174.990 -0.034 0.000 1.549 505 C CA -0.568 58.433 59.018 -0.028 0.000 1.772 505 C CB -0.834 26.884 27.740 -0.035 0.000 2.962 505 C HN 0.560 nan 8.230 nan 0.000 0.514 506 G N 2.421 111.203 108.800 -0.030 0.000 2.338 506 G HA2 -0.194 2.959 3.960 -1.345 0.000 0.296 506 G HA3 -0.194 2.959 3.960 -1.345 0.000 0.296 506 G C -0.358 174.523 174.900 -0.032 0.000 1.040 506 G CA 0.613 45.696 45.100 -0.029 0.000 1.004 506 G HN 0.764 nan 8.290 nan 0.000 0.509 507 N N 0.000 118.681 118.700 -0.032 0.000 1.763 507 N HA 0.000 3.933 4.740 -1.345 0.000 0.220 507 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 507 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 507 N HN 0.000 nan 8.380 nan 0.000 0.667