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 3igo_1_A DATA FIRST_RESID 69 DATA SEQUENCE QGTFAERYNI VCMLGKGSFG EVLKCKDRIT QQEYAVKVIN KASAKNKXTS DATA SEQUENCE TILREVELLK KLDHPNIMKL FEILEDSSSF YIVGELYTGG ELFDEIIKRK DATA SEQUENCE RFSEHDAARI IKQVFSGITY MHKHNIVHRD LKPENILLES KEKDCDIKII DATA SEQUENCE DFGLSTCFQQ NTXXXXXXXT AYYIAPEVLR GTYDEKCDVW SAGVILYILL DATA SEQUENCE SGTPPFYGKN EYDILKRVET GKYAFDLPQW RTISDDAKDL IRKMLTFHPS DATA SEQUENCE LRITATQCLE HPWIQKYSSE TPTISDLPSL ESAMTNIRQF QAEKKLAQAA DATA SEQUENCE LLYMASKLTT LDETKQLTEI FRKLDTNNDG MLDRDELVRG YHEFMRLKGV DATA SEQUENCE DSNSLIQXXG STIEDQIDSL MPLLDMDGSG SIEYSEFIAS AIDRTILLSR DATA SEQUENCE ERMERAFKMF DKDGSGKIST KELFKLXXXX XXXXXXXXXE SIIEQVDNNK DATA SEQUENCE DGEVDFNEFV EMLQNFVRN 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 69 Q HA 0.000 nan 4.340 nan 0.000 0.214 69 Q C 0.000 176.071 176.000 0.118 0.000 1.003 69 Q CA 0.000 55.883 55.803 0.132 0.000 1.022 69 Q CB 0.000 28.832 28.738 0.156 0.000 1.108 70 G N -0.732 108.151 108.800 0.139 0.000 2.677 70 G HA2 0.589 4.519 3.960 -0.050 0.000 0.291 70 G HA3 0.589 4.519 3.960 -0.050 0.000 0.291 70 G C -0.849 174.121 174.900 0.116 0.000 1.435 70 G CA 0.427 45.596 45.100 0.115 0.000 0.826 70 G HN 1.115 nan 8.290 nan 0.000 0.491 71 T N 1.020 115.612 114.554 0.063 0.000 2.875 71 T HA 0.246 4.566 4.350 -0.050 0.000 0.307 71 T C 1.077 175.797 174.700 0.033 0.000 1.013 71 T CA -0.422 61.705 62.100 0.046 0.000 0.970 71 T CB -0.419 68.447 68.868 -0.002 0.000 0.986 71 T HN 0.397 nan 8.240 nan 0.000 0.536 72 F N 5.084 124.970 119.950 -0.107 0.000 2.095 72 F HA -0.022 4.475 4.527 -0.049 0.000 0.298 72 F C 2.238 177.963 175.800 -0.124 0.000 1.104 72 F CA 1.997 59.885 58.000 -0.187 0.000 1.232 72 F CB -0.516 38.035 39.000 -0.749 0.000 0.987 72 F HN 0.663 nan 8.300 nan 0.000 0.475 73 A N -0.296 122.452 122.820 -0.121 0.000 1.930 73 A HA -0.214 4.076 4.320 -0.050 0.000 0.217 73 A C 2.267 179.724 177.584 -0.211 0.000 1.175 73 A CA 1.602 53.541 52.037 -0.163 0.000 0.627 73 A CB -0.989 17.997 19.000 -0.023 0.000 0.815 73 A HN 0.578 nan 8.150 nan 0.000 0.443 74 E N -0.342 119.750 120.200 -0.180 0.000 2.110 74 E HA -0.228 4.092 4.350 -0.050 0.000 0.193 74 E C 2.192 178.623 176.600 -0.282 0.000 0.988 74 E CA 1.308 57.597 56.400 -0.185 0.000 0.804 74 E CB -0.087 29.527 29.700 -0.144 0.000 0.745 74 E HN 0.625 nan 8.360 nan 0.000 0.458 75 R N -1.492 118.760 120.500 -0.414 0.000 2.128 75 R HA 0.043 4.353 4.340 -0.050 0.000 0.211 75 R C -0.009 175.771 176.300 -0.867 0.000 1.067 75 R CA 0.525 56.223 56.100 -0.669 0.000 1.010 75 R CB 0.374 30.178 30.300 -0.827 0.000 0.922 75 R HN 0.015 nan 8.270 nan 0.000 0.457 76 Y N 0.325 120.283 120.300 -0.569 0.000 2.499 76 Y HA 0.306 4.826 4.550 -0.049 0.000 0.347 76 Y C -0.401 175.235 175.900 -0.440 0.000 0.987 76 Y CA -1.546 56.228 58.100 -0.544 0.000 1.044 76 Y CB 1.247 39.221 38.460 -0.809 0.000 1.245 76 Y HN 0.057 nan 8.280 nan 0.000 0.461 77 N N 1.657 120.321 118.700 -0.060 0.000 2.370 77 N HA 0.439 5.149 4.740 -0.050 0.000 0.303 77 N C -1.259 174.286 175.510 0.059 0.000 1.103 77 N CA -0.504 52.534 53.050 -0.020 0.000 0.848 77 N CB 1.868 40.344 38.487 -0.017 0.000 1.235 77 N HN 0.661 nan 8.380 nan 0.000 0.496 78 I N 1.726 122.354 120.570 0.097 0.000 2.416 78 I HA 0.033 4.173 4.170 -0.050 0.000 0.288 78 I C 1.284 177.448 176.117 0.079 0.000 1.051 78 I CA -0.383 60.994 61.300 0.129 0.000 1.375 78 I CB 1.431 39.527 38.000 0.160 0.000 1.407 78 I HN 0.379 nan 8.210 nan 0.000 0.516 79 V N 5.106 125.063 119.914 0.071 0.000 2.581 79 V HA 0.052 4.142 4.120 -0.050 0.000 0.240 79 V C 0.385 176.504 176.094 0.041 0.000 1.054 79 V CA 0.685 63.013 62.300 0.047 0.000 1.076 79 V CB 0.459 32.305 31.823 0.038 0.000 0.748 79 V HN 0.977 nan 8.190 nan 0.000 0.474 80 C N -1.792 117.535 119.300 0.045 0.000 3.275 80 C HA 0.701 5.131 4.460 -0.050 0.000 0.340 80 C C -0.517 174.496 174.990 0.038 0.000 1.366 80 C CA -1.459 57.582 59.018 0.038 0.000 1.227 80 C CB 0.938 28.695 27.740 0.029 0.000 1.512 80 C HN 0.356 nan 8.230 nan 0.000 0.461 81 M N 1.656 121.275 119.600 0.032 0.000 2.239 81 M HA 0.429 4.879 4.480 -0.050 0.000 0.348 81 M C -0.182 176.134 176.300 0.026 0.000 1.239 81 M CA 0.091 55.407 55.300 0.027 0.000 1.114 81 M CB 0.085 32.698 32.600 0.022 0.000 1.641 81 M HN 0.774 nan 8.290 nan 0.000 0.453 82 L N 3.025 124.263 121.223 0.025 0.000 2.467 82 L HA 0.568 4.879 4.340 -0.050 0.000 0.213 82 L C 0.948 177.834 176.870 0.027 0.000 1.053 82 L CA 0.154 55.010 54.840 0.027 0.000 0.847 82 L CB 0.425 42.500 42.059 0.027 0.000 1.075 82 L HN 0.901 nan 8.230 nan 0.000 0.479 83 G N -0.133 108.680 108.800 0.022 0.000 2.547 83 G HA2 0.340 4.270 3.960 -0.050 0.000 0.291 83 G HA3 0.340 4.270 3.960 -0.050 0.000 0.291 83 G C -1.939 172.969 174.900 0.013 0.000 1.471 83 G CA -0.467 44.646 45.100 0.021 0.000 0.798 83 G HN -0.204 nan 8.290 nan 0.000 0.504 84 K N 0.348 120.755 120.400 0.012 0.000 2.545 84 K HA 0.624 4.915 4.320 -0.050 0.000 0.252 84 K C 0.265 176.871 176.600 0.010 0.000 0.948 84 K CA -0.510 55.780 56.287 0.005 0.000 0.827 84 K CB 1.643 34.142 32.500 -0.001 0.000 1.128 84 K HN 0.816 nan 8.250 nan 0.000 0.429 85 G N 0.248 109.059 108.800 0.020 0.000 2.642 85 G HA2 0.135 4.065 3.960 -0.050 0.000 0.291 85 G HA3 0.135 4.065 3.960 -0.050 0.000 0.291 85 G C 0.763 175.666 174.900 0.006 0.000 1.345 85 G CA -0.393 44.728 45.100 0.035 0.000 1.043 85 G HN 0.606 nan 8.290 nan 0.000 0.528 86 S N -1.332 114.353 115.700 -0.025 0.000 2.453 86 S HA 0.004 4.444 4.470 -0.050 0.000 0.231 86 S C 1.766 176.229 174.600 -0.228 0.000 1.005 86 S CA 0.847 58.955 58.200 -0.152 0.000 0.949 86 S CB -0.290 62.759 63.200 -0.252 0.000 0.774 86 S HN 0.340 nan 8.310 nan 0.000 0.510 87 F N 2.306 122.216 119.950 -0.067 0.000 2.270 87 F HA 0.456 4.953 4.527 -0.051 0.000 0.295 87 F C 1.704 177.408 175.800 -0.160 0.000 1.087 87 F CA 0.690 58.624 58.000 -0.110 0.000 1.365 87 F CB -0.227 38.690 39.000 -0.138 0.000 1.056 87 F HN 0.514 nan 8.300 nan 0.000 0.506 88 G N -0.788 108.039 108.800 0.044 0.000 2.488 88 G HA2 0.413 4.343 3.960 -0.050 0.000 0.301 88 G HA3 0.413 4.343 3.960 -0.050 0.000 0.301 88 G C -1.751 173.127 174.900 -0.037 0.000 1.339 88 G CA -0.925 44.147 45.100 -0.047 0.000 0.803 88 G HN 0.046 nan 8.290 nan 0.000 0.482 89 E N -0.937 119.229 120.200 -0.056 0.000 2.222 89 E HA 0.653 4.973 4.350 -0.050 0.000 0.272 89 E C -1.001 175.576 176.600 -0.038 0.000 0.982 89 E CA -0.905 55.475 56.400 -0.035 0.000 0.842 89 E CB 2.552 32.236 29.700 -0.027 0.000 1.144 89 E HN 0.235 nan 8.360 nan 0.000 0.397 90 V N 3.454 123.358 119.914 -0.017 0.000 2.417 90 V HA 0.345 4.435 4.120 -0.050 0.000 0.291 90 V C -0.143 175.955 176.094 0.007 0.000 1.024 90 V CA -0.668 61.626 62.300 -0.011 0.000 0.861 90 V CB 0.793 32.614 31.823 -0.003 0.000 0.985 90 V HN 0.567 nan 8.190 nan 0.000 0.436 91 L N 3.663 124.896 121.223 0.016 0.000 2.341 91 L HA 0.617 4.927 4.340 -0.050 0.000 0.267 91 L C -0.072 176.827 176.870 0.048 0.000 1.009 91 L CA -0.870 53.993 54.840 0.038 0.000 0.819 91 L CB 2.124 44.219 42.059 0.059 0.000 1.323 91 L HN 0.518 nan 8.230 nan 0.000 0.425 92 K N 1.777 122.206 120.400 0.049 0.000 2.297 92 K HA 0.444 4.734 4.320 -0.050 0.000 0.286 92 K C -0.783 175.864 176.600 0.079 0.000 1.053 92 K CA -0.421 55.896 56.287 0.050 0.000 0.940 92 K CB 0.772 33.291 32.500 0.032 0.000 1.019 92 K HN 0.790 nan 8.250 nan 0.000 0.475 93 C N 1.839 121.197 119.300 0.096 0.000 2.889 93 C HA 0.704 5.135 4.460 -0.050 0.000 0.307 93 C C -1.143 173.950 174.990 0.172 0.000 1.251 93 C CA -1.172 57.923 59.018 0.128 0.000 1.593 93 C CB 1.180 28.995 27.740 0.125 0.000 2.104 93 C HN 0.973 nan 8.230 nan 0.000 0.476 94 K N 1.399 121.911 120.400 0.187 0.000 2.397 94 K HA 0.322 4.612 4.320 -0.050 0.000 0.253 94 K C -0.900 175.828 176.600 0.214 0.000 0.932 94 K CA -0.150 56.248 56.287 0.184 0.000 0.795 94 K CB 1.214 33.757 32.500 0.071 0.000 1.159 94 K HN 0.940 nan 8.250 nan 0.000 0.424 95 D N 3.648 124.196 120.400 0.248 0.000 2.401 95 D HA 0.016 4.626 4.640 -0.050 0.000 0.254 95 D C 0.665 176.917 176.300 -0.081 0.000 1.192 95 D CA 0.366 54.364 54.000 -0.004 0.000 0.885 95 D CB 0.855 41.688 40.800 0.056 0.000 1.147 95 D HN 0.568 nan 8.370 nan 0.000 0.478 96 R N 3.178 123.569 120.500 -0.181 0.000 2.200 96 R HA -0.101 4.209 4.340 -0.050 0.000 0.234 96 R C 1.610 177.843 176.300 -0.112 0.000 1.127 96 R CA 0.904 56.920 56.100 -0.139 0.000 0.989 96 R CB 0.249 30.442 30.300 -0.177 0.000 0.869 96 R HN 0.596 nan 8.270 nan 0.000 0.459 97 I N -0.881 119.615 120.570 -0.123 0.000 2.947 97 I HA -0.118 4.023 4.170 -0.050 0.000 0.263 97 I C 2.251 178.334 176.117 -0.055 0.000 1.130 97 I CA 0.975 62.217 61.300 -0.096 0.000 1.448 97 I CB 0.085 38.016 38.000 -0.117 0.000 1.222 97 I HN 0.143 nan 8.210 nan 0.000 0.453 98 T N -2.764 111.765 114.554 -0.042 0.000 3.067 98 T HA -0.001 4.319 4.350 -0.050 0.000 0.257 98 T C 1.067 175.763 174.700 -0.005 0.000 1.105 98 T CA 0.121 62.215 62.100 -0.009 0.000 1.104 98 T CB 0.258 69.134 68.868 0.014 0.000 0.925 98 T HN 0.228 nan 8.240 nan 0.000 0.498 99 Q N -0.188 119.608 119.800 -0.007 0.000 2.362 99 Q HA -0.189 4.121 4.340 -0.050 0.000 0.220 99 Q C -0.258 175.734 176.000 -0.013 0.000 0.713 99 Q CA 1.028 56.827 55.803 -0.007 0.000 1.345 99 Q CB -2.126 26.602 28.738 -0.016 0.000 1.570 99 Q HN 0.776 nan 8.270 nan 0.000 0.701 100 Q N 0.792 120.590 119.800 -0.002 0.000 2.352 100 Q HA 0.250 4.560 4.340 -0.050 0.000 0.260 100 Q C 0.061 175.932 176.000 -0.214 0.000 0.976 100 Q CA 0.302 56.033 55.803 -0.119 0.000 0.881 100 Q CB 0.672 29.335 28.738 -0.125 0.000 1.235 100 Q HN 0.132 nan 8.270 nan 0.000 0.419 101 E N 1.674 121.626 120.200 -0.413 0.000 2.214 101 E HA 0.432 4.752 4.350 -0.050 0.000 0.274 101 E C -1.225 174.973 176.600 -0.669 0.000 0.977 101 E CA -0.429 55.777 56.400 -0.323 0.000 0.827 101 E CB 1.127 30.725 29.700 -0.170 0.000 1.130 101 E HN 0.395 nan 8.360 nan 0.000 0.394 102 Y N -0.546 119.737 120.300 -0.029 0.000 2.571 102 Y HA 0.462 4.982 4.550 -0.050 0.000 0.341 102 Y C -0.488 175.382 175.900 -0.050 0.000 1.076 102 Y CA -1.079 56.995 58.100 -0.043 0.000 1.029 102 Y CB 1.914 40.335 38.460 -0.065 0.000 1.308 102 Y HN 0.599 nan 8.280 nan 0.000 0.461 103 A N 1.640 124.521 122.820 0.101 0.000 2.290 103 A HA 0.785 5.076 4.320 -0.050 0.000 0.310 103 A C -1.312 176.296 177.584 0.041 0.000 1.202 103 A CA -0.584 51.476 52.037 0.037 0.000 0.837 103 A CB 0.474 19.463 19.000 -0.018 0.000 1.139 103 A HN 0.481 nan 8.150 nan 0.000 0.509 104 V N 3.034 122.963 119.914 0.025 0.000 2.444 104 V HA 0.342 4.432 4.120 -0.050 0.000 0.294 104 V C 0.079 176.157 176.094 -0.028 0.000 1.022 104 V CA -0.735 61.567 62.300 0.004 0.000 0.850 104 V CB 1.612 33.455 31.823 0.034 0.000 0.992 104 V HN 0.937 nan 8.190 nan 0.000 0.426 105 K N 3.752 124.115 120.400 -0.062 0.000 2.248 105 K HA 0.594 4.884 4.320 -0.050 0.000 0.281 105 K C -1.015 175.482 176.600 -0.172 0.000 1.054 105 K CA -0.374 55.848 56.287 -0.107 0.000 0.903 105 K CB 1.326 33.746 32.500 -0.134 0.000 1.077 105 K HN 0.520 nan 8.250 nan 0.000 0.474 106 V N 6.887 126.681 119.914 -0.200 0.000 2.350 106 V HA 0.355 4.445 4.120 -0.050 0.000 0.276 106 V C -0.096 175.819 176.094 -0.299 0.000 1.028 106 V CA -0.666 61.431 62.300 -0.339 0.000 0.860 106 V CB 0.927 32.580 31.823 -0.284 0.000 0.990 106 V HN 0.675 nan 8.190 nan 0.000 0.453 107 I N 4.111 124.472 120.570 -0.348 0.000 2.382 107 I HA 0.330 4.470 4.170 -0.050 0.000 0.286 107 I C 0.190 176.180 176.117 -0.213 0.000 1.002 107 I CA -0.494 60.631 61.300 -0.291 0.000 1.135 107 I CB 1.573 39.276 38.000 -0.495 0.000 1.288 107 I HN 0.572 nan 8.210 nan 0.000 0.448 108 N N 5.487 124.095 118.700 -0.153 0.000 2.447 108 N HA 0.006 4.716 4.740 -0.050 0.000 0.263 108 N C 0.980 176.474 175.510 -0.026 0.000 1.226 108 N CA 0.309 53.291 53.050 -0.114 0.000 0.906 108 N CB 0.885 39.328 38.487 -0.074 0.000 1.060 108 N HN 0.457 nan 8.380 nan 0.000 0.468 109 K N 2.471 122.820 120.400 -0.087 0.000 2.057 109 K HA -0.130 4.160 4.320 -0.050 0.000 0.207 109 K C 1.360 178.005 176.600 0.076 0.000 1.049 109 K CA 1.495 57.779 56.287 -0.004 0.000 0.931 109 K CB -0.045 32.321 32.500 -0.223 0.000 0.714 109 K HN 0.659 nan 8.250 nan 0.000 0.440 110 A N 0.604 123.433 122.820 0.015 0.000 1.984 110 A HA -0.006 4.285 4.320 -0.050 0.000 0.214 110 A C 2.042 179.647 177.584 0.035 0.000 1.173 110 A CA 0.935 52.986 52.037 0.024 0.000 0.673 110 A CB -0.025 18.973 19.000 -0.003 0.000 0.830 110 A HN 0.133 nan 8.150 nan 0.000 0.453 111 S N -0.161 115.557 115.700 0.029 0.000 2.436 111 S HA 0.202 4.642 4.470 -0.050 0.000 0.228 111 S C 1.906 176.545 174.600 0.064 0.000 1.014 111 S CA 0.988 59.205 58.200 0.028 0.000 0.950 111 S CB 0.038 63.240 63.200 0.003 0.000 0.784 111 S HN 0.743 nan 8.310 nan 0.000 0.504 112 A N 1.001 123.897 122.820 0.126 0.000 2.026 112 A HA 0.320 4.610 4.320 -0.050 0.000 0.201 112 A C 0.681 178.487 177.584 0.370 0.000 1.318 112 A CA -0.128 52.051 52.037 0.236 0.000 0.857 112 A CB 0.001 19.141 19.000 0.233 0.000 0.939 112 A HN 0.275 nan 8.150 nan 0.000 0.476 113 K N 0.833 121.448 120.400 0.359 0.000 2.524 113 K HA -0.004 4.286 4.320 -0.050 0.000 0.279 113 K C 0.065 176.712 176.600 0.078 0.000 0.993 113 K CA 0.520 56.951 56.287 0.240 0.000 1.030 113 K CB 0.239 32.872 32.500 0.221 0.000 0.891 113 K HN 0.329 nan 8.250 nan 0.000 0.488 114 N N 1.254 119.919 118.700 -0.058 0.000 2.113 114 N HA 0.076 4.786 4.740 -0.050 0.000 0.223 114 N C -0.971 174.484 175.510 -0.092 0.000 1.310 114 N CA 0.376 53.394 53.050 -0.055 0.000 0.896 114 N CB 0.621 39.076 38.487 -0.053 0.000 1.097 114 N HN 0.326 nan 8.380 nan 0.000 0.507 118 S N 0.857 116.574 115.700 0.029 0.000 2.414 118 S HA -0.007 4.433 4.470 -0.050 0.000 0.227 118 S C 2.017 176.599 174.600 -0.030 0.000 1.022 118 S CA 1.926 60.131 58.200 0.009 0.000 0.958 118 S CB -0.670 62.539 63.200 0.015 0.000 0.797 118 S HN 0.435 nan 8.310 nan 0.000 0.493 119 T N 2.452 116.971 114.554 -0.058 0.000 2.896 119 T HA 0.213 4.533 4.350 -0.050 0.000 0.263 119 T C 1.677 176.296 174.700 -0.134 0.000 1.050 119 T CA 0.988 63.038 62.100 -0.084 0.000 1.140 119 T CB -0.416 68.395 68.868 -0.094 0.000 0.877 119 T HN 0.305 nan 8.240 nan 0.000 0.457 120 I N 1.647 122.099 120.570 -0.198 0.000 2.179 120 I HA -0.149 3.991 4.170 -0.050 0.000 0.242 120 I C 3.017 179.009 176.117 -0.207 0.000 1.088 120 I CA 1.205 62.324 61.300 -0.301 0.000 1.357 120 I CB -0.838 36.865 38.000 -0.494 0.000 1.051 120 I HN 0.190 nan 8.210 nan 0.000 0.409 121 L N 0.090 121.231 121.223 -0.137 0.000 2.083 121 L HA -0.177 4.133 4.340 -0.050 0.000 0.209 121 L C 2.743 179.588 176.870 -0.042 0.000 1.083 121 L CA 2.396 57.196 54.840 -0.066 0.000 0.752 121 L CB -1.628 40.430 42.059 -0.000 0.000 0.899 121 L HN 0.286 nan 8.230 nan 0.000 0.433 122 R N -0.916 119.558 120.500 -0.043 0.000 2.070 122 R HA -0.202 4.109 4.340 -0.050 0.000 0.233 122 R C 2.433 178.715 176.300 -0.029 0.000 1.137 122 R CA 1.980 58.065 56.100 -0.025 0.000 0.945 122 R CB -0.300 29.985 30.300 -0.025 0.000 0.845 122 R HN 0.789 nan 8.270 nan 0.000 0.430 123 E N -0.429 119.738 120.200 -0.055 0.000 2.106 123 E HA -0.141 4.179 4.350 -0.050 0.000 0.192 123 E C 1.933 178.508 176.600 -0.042 0.000 0.984 123 E CA 1.268 57.639 56.400 -0.049 0.000 0.806 123 E CB 0.155 29.809 29.700 -0.077 0.000 0.750 123 E HN 0.180 nan 8.360 nan 0.000 0.458 124 V N 1.189 121.067 119.914 -0.060 0.000 2.427 124 V HA -0.230 3.861 4.120 -0.050 0.000 0.248 124 V C 2.273 178.356 176.094 -0.018 0.000 1.051 124 V CA 1.815 64.085 62.300 -0.050 0.000 1.048 124 V CB -0.379 31.404 31.823 -0.067 0.000 0.666 124 V HN 0.201 nan 8.190 nan 0.000 0.456 125 E N 0.561 120.758 120.200 -0.004 0.000 2.058 125 E HA -0.228 4.092 4.350 -0.050 0.000 0.194 125 E C 1.884 178.501 176.600 0.029 0.000 0.997 125 E CA 1.521 57.934 56.400 0.021 0.000 0.801 125 E CB -0.349 29.369 29.700 0.029 0.000 0.746 125 E HN 0.370 nan 8.360 nan 0.000 0.450 126 L N 0.267 121.506 121.223 0.026 0.000 2.046 126 L HA -0.140 4.170 4.340 -0.050 0.000 0.208 126 L C 2.428 179.325 176.870 0.045 0.000 1.077 126 L CA 1.454 56.319 54.840 0.042 0.000 0.747 126 L CB -1.065 41.020 42.059 0.043 0.000 0.896 126 L HN 0.253 nan 8.230 nan 0.000 0.432 127 L N -0.965 120.277 121.223 0.032 0.000 2.079 127 L HA -0.256 4.054 4.340 -0.050 0.000 0.210 127 L C 2.594 179.474 176.870 0.017 0.000 1.081 127 L CA 1.257 56.117 54.840 0.033 0.000 0.752 127 L CB -0.548 41.492 42.059 -0.032 0.000 0.896 127 L HN 0.287 nan 8.230 nan 0.000 0.433 128 K N 0.884 121.288 120.400 0.006 0.000 2.057 128 K HA -0.176 4.114 4.320 -0.050 0.000 0.207 128 K C 1.953 178.564 176.600 0.018 0.000 1.049 128 K CA 1.416 57.703 56.287 0.001 0.000 0.931 128 K CB 0.074 32.585 32.500 0.019 0.000 0.714 128 K HN 0.354 nan 8.250 nan 0.000 0.440 129 K N 0.742 121.167 120.400 0.042 0.000 2.487 129 K HA 0.040 4.330 4.320 -0.050 0.000 0.192 129 K C 0.008 176.649 176.600 0.068 0.000 1.027 129 K CA 0.088 56.412 56.287 0.061 0.000 1.054 129 K CB -0.156 32.392 32.500 0.080 0.000 0.824 129 K HN 0.038 nan 8.250 nan 0.000 0.510 130 L N 2.636 123.896 121.223 0.062 0.000 2.513 130 L HA 0.046 4.356 4.340 -0.050 0.000 0.272 130 L C -0.311 176.607 176.870 0.080 0.000 1.187 130 L CA 0.057 54.975 54.840 0.131 0.000 0.895 130 L CB 0.075 42.246 42.059 0.187 0.000 1.147 130 L HN 0.141 nan 8.230 nan 0.000 0.483 131 D N 3.106 123.548 120.400 0.071 0.000 2.363 131 D HA 0.252 4.862 4.640 -0.050 0.000 0.258 131 D C -1.131 175.057 176.300 -0.188 0.000 1.259 131 D CA -0.197 53.806 54.000 0.004 0.000 0.921 131 D CB 0.412 41.281 40.800 0.115 0.000 1.201 131 D HN 0.450 nan 8.370 nan 0.000 0.524 132 H N 2.986 121.813 119.070 -0.405 0.000 3.086 132 H HA 0.263 4.790 4.556 -0.050 0.000 0.353 132 H C -2.401 172.684 175.328 -0.405 0.000 1.134 132 H CA -1.309 54.423 56.048 -0.527 0.000 1.248 132 H CB 2.386 31.507 29.762 -1.068 0.000 1.878 132 H HN 0.031 nan 8.280 nan 0.000 0.527 133 P HA -0.000 nan 4.420 nan 0.000 0.225 133 P C 0.038 177.170 177.300 -0.281 0.000 1.148 133 P CA 1.177 63.900 63.100 -0.629 0.000 0.779 133 P CB 0.282 31.606 31.700 -0.627 0.000 0.780 134 N N -1.417 117.311 118.700 0.048 0.000 2.204 134 N HA 0.120 4.830 4.740 -0.050 0.000 0.219 134 N C -0.370 175.149 175.510 0.015 0.000 1.151 134 N CA -0.164 52.910 53.050 0.040 0.000 0.867 134 N CB 0.459 39.015 38.487 0.116 0.000 1.043 134 N HN -0.002 nan 8.380 nan 0.000 0.516 135 I N 2.198 122.791 120.570 0.037 0.000 2.433 135 I HA 0.244 4.385 4.170 -0.050 0.000 0.292 135 I C 0.527 176.691 176.117 0.078 0.000 1.001 135 I CA -1.085 60.258 61.300 0.071 0.000 1.119 135 I CB 1.069 39.113 38.000 0.073 0.000 1.289 135 I HN 0.170 nan 8.210 nan 0.000 0.438 136 M N 3.835 123.528 119.600 0.155 0.000 2.243 136 M HA 0.011 4.462 4.480 -0.050 0.000 0.365 136 M C -0.177 176.179 176.300 0.094 0.000 1.327 136 M CA 0.636 56.055 55.300 0.199 0.000 0.918 136 M CB -0.151 32.543 32.600 0.157 0.000 1.894 136 M HN 0.540 nan 8.290 nan 0.000 0.473 137 K N 5.236 125.673 120.400 0.062 0.000 2.211 137 K HA 0.575 4.865 4.320 -0.050 0.000 0.275 137 K C -1.526 174.886 176.600 -0.315 0.000 1.024 137 K CA -0.551 55.642 56.287 -0.157 0.000 0.887 137 K CB 0.910 33.267 32.500 -0.238 0.000 1.084 137 K HN 0.870 nan 8.250 nan 0.000 0.463 138 L N 5.982 127.031 121.223 -0.290 0.000 2.295 138 L HA 0.359 4.670 4.340 -0.050 0.000 0.285 138 L C 0.164 176.845 176.870 -0.314 0.000 1.035 138 L CA -0.703 53.991 54.840 -0.243 0.000 0.806 138 L CB 0.897 42.887 42.059 -0.115 0.000 1.214 138 L HN 0.768 nan 8.230 nan 0.000 0.426 139 F N 0.651 120.598 119.950 -0.005 0.000 2.274 139 F HA 0.090 4.587 4.527 -0.049 0.000 0.288 139 F C 0.973 176.766 175.800 -0.013 0.000 1.069 139 F CA 0.061 58.047 58.000 -0.023 0.000 1.343 139 F CB 0.428 39.384 39.000 -0.074 0.000 1.089 139 F HN 0.506 nan 8.300 nan 0.000 0.517 140 E N -0.357 119.957 120.200 0.189 0.000 2.430 140 E HA 0.465 4.785 4.350 -0.050 0.000 0.279 140 E C -1.494 175.180 176.600 0.123 0.000 1.003 140 E CA -1.014 55.469 56.400 0.140 0.000 0.801 140 E CB 2.403 32.194 29.700 0.152 0.000 1.313 140 E HN 0.065 nan 8.360 nan 0.000 0.459 141 I N 1.834 122.480 120.570 0.126 0.000 2.389 141 I HA 0.409 4.549 4.170 -0.050 0.000 0.288 141 I C -1.527 174.720 176.117 0.216 0.000 0.999 141 I CA -0.657 60.733 61.300 0.149 0.000 1.129 141 I CB 0.678 38.735 38.000 0.096 0.000 1.288 141 I HN 0.506 nan 8.210 nan 0.000 0.444 142 L N 6.268 127.669 121.223 0.297 0.000 2.298 142 L HA 0.678 4.988 4.340 -0.050 0.000 0.268 142 L C -0.485 176.633 176.870 0.412 0.000 1.010 142 L CA -0.812 54.234 54.840 0.343 0.000 0.812 142 L CB 1.724 44.018 42.059 0.391 0.000 1.331 142 L HN 0.573 nan 8.230 nan 0.000 0.450 143 E N 0.438 120.844 120.200 0.344 0.000 2.321 143 E HA 0.254 4.574 4.350 -0.050 0.000 0.281 143 E C -1.998 174.713 176.600 0.184 0.000 0.910 143 E CA -0.532 55.995 56.400 0.212 0.000 0.770 143 E CB 2.256 32.041 29.700 0.141 0.000 1.225 143 E HN 0.698 nan 8.360 nan 0.000 0.417 144 D N 1.134 121.625 120.400 0.151 0.000 2.666 144 D HA 0.173 4.783 4.640 -0.050 0.000 0.252 144 D C 0.948 177.233 176.300 -0.026 0.000 1.143 144 D CA -0.008 54.056 54.000 0.107 0.000 1.096 144 D CB 0.239 41.162 40.800 0.205 0.000 1.260 144 D HN 0.294 nan 8.370 nan 0.000 0.633 145 S N -1.202 114.490 115.700 -0.014 0.000 2.453 145 S HA -0.115 4.326 4.470 -0.050 0.000 0.231 145 S C 1.670 176.215 174.600 -0.093 0.000 1.005 145 S CA 1.307 59.477 58.200 -0.050 0.000 0.949 145 S CB -0.764 62.423 63.200 -0.021 0.000 0.774 145 S HN 0.570 nan 8.310 nan 0.000 0.510 146 S N -0.131 115.512 115.700 -0.095 0.000 2.497 146 S HA 0.399 4.840 4.470 -0.050 0.000 0.218 146 S C 0.473 174.929 174.600 -0.240 0.000 1.023 146 S CA -0.122 58.001 58.200 -0.128 0.000 0.913 146 S CB 0.057 63.213 63.200 -0.074 0.000 0.800 146 S HN 0.385 nan 8.310 nan 0.000 0.505 147 S N 0.218 115.709 115.700 -0.347 0.000 2.579 147 S HA 0.687 5.127 4.470 -0.050 0.000 0.272 147 S C -1.544 172.623 174.600 -0.722 0.000 1.141 147 S CA -0.747 57.117 58.200 -0.561 0.000 0.843 147 S CB 1.020 63.782 63.200 -0.730 0.000 1.122 147 S HN 0.273 nan 8.310 nan 0.000 0.468 148 F N 1.359 121.063 119.950 -0.410 0.000 2.399 148 F HA 0.537 5.035 4.527 -0.050 0.000 0.334 148 F C -0.482 174.948 175.800 -0.616 0.000 1.097 148 F CA -0.508 57.299 58.000 -0.321 0.000 1.076 148 F CB 0.656 39.572 39.000 -0.140 0.000 1.162 148 F HN 0.461 nan 8.300 nan 0.000 0.495 149 Y N 3.306 123.609 120.300 0.005 0.000 2.338 149 Y HA 0.498 5.018 4.550 -0.050 0.000 0.328 149 Y C -0.252 175.609 175.900 -0.066 0.000 0.965 149 Y CA -0.775 57.212 58.100 -0.187 0.000 1.208 149 Y CB 0.996 39.184 38.460 -0.454 0.000 1.132 149 Y HN 0.324 nan 8.280 nan 0.000 0.469 150 I N 4.943 125.518 120.570 0.009 0.000 2.306 150 I HA 0.292 4.433 4.170 -0.050 0.000 0.288 150 I C -0.644 175.477 176.117 0.007 0.000 1.036 150 I CA -0.846 60.455 61.300 0.000 0.000 1.221 150 I CB 0.671 38.625 38.000 -0.077 0.000 1.385 150 I HN 0.249 nan 8.210 nan 0.000 0.472 151 V N 5.916 125.856 119.914 0.043 0.000 2.407 151 V HA 0.739 4.830 4.120 -0.050 0.000 0.278 151 V C 0.678 176.855 176.094 0.139 0.000 1.037 151 V CA -0.235 62.085 62.300 0.034 0.000 0.900 151 V CB 0.986 32.770 31.823 -0.066 0.000 0.983 151 V HN 0.931 nan 8.190 nan 0.000 0.459 152 G N 2.972 111.876 108.800 0.173 0.000 2.766 152 G HA2 0.555 4.485 3.960 -0.050 0.000 0.288 152 G HA3 0.555 4.485 3.960 -0.050 0.000 0.288 152 G C -1.100 173.973 174.900 0.289 0.000 1.408 152 G CA -0.697 44.507 45.100 0.173 0.000 0.852 152 G HN 0.570 nan 8.290 nan 0.000 0.487 153 E N -0.694 119.558 120.200 0.088 0.000 2.414 153 E HA 0.170 4.491 4.350 -0.050 0.000 0.263 153 E C -0.581 175.691 176.600 -0.547 0.000 1.000 153 E CA -0.296 56.044 56.400 -0.100 0.000 0.914 153 E CB 1.093 30.609 29.700 -0.308 0.000 0.948 153 E HN 0.281 nan 8.360 nan 0.000 0.444 154 L N 5.536 126.516 121.223 -0.405 0.000 2.265 154 L HA 0.241 4.551 4.340 -0.050 0.000 0.288 154 L C -1.558 175.058 176.870 -0.424 0.000 1.058 154 L CA -0.085 54.546 54.840 -0.349 0.000 0.809 154 L CB 0.122 42.076 42.059 -0.175 0.000 1.179 154 L HN 0.345 nan 8.230 nan 0.000 0.429 155 Y N 2.142 122.457 120.300 0.024 0.000 2.377 155 Y HA 0.486 5.007 4.550 -0.048 0.000 0.339 155 Y C 1.193 177.103 175.900 0.016 0.000 1.011 155 Y CA -0.553 57.557 58.100 0.016 0.000 1.093 155 Y CB 1.829 40.298 38.460 0.015 0.000 1.201 155 Y HN 0.650 nan 8.280 nan 0.000 0.455 156 T N -3.408 111.243 114.554 0.161 0.000 3.091 156 T HA 0.202 4.522 4.350 -0.050 0.000 0.277 156 T C 1.443 176.192 174.700 0.081 0.000 0.996 156 T CA 0.337 62.492 62.100 0.091 0.000 0.897 156 T CB -0.047 68.855 68.868 0.056 0.000 1.109 156 T HN 0.777 nan 8.240 nan 0.000 0.534 157 G N 0.895 109.749 108.800 0.090 0.000 2.813 157 G HA2 0.476 4.406 3.960 -0.050 0.000 0.209 157 G HA3 0.476 4.406 3.960 -0.050 0.000 0.209 157 G C 1.051 175.990 174.900 0.066 0.000 1.150 157 G CA 0.095 45.233 45.100 0.064 0.000 0.785 157 G HN 1.064 nan 8.290 nan 0.000 0.535 158 G N -0.031 108.818 108.800 0.081 0.000 2.698 158 G HA2 -0.219 3.711 3.960 -0.050 0.000 0.233 158 G HA3 -0.219 3.711 3.960 -0.050 0.000 0.233 158 G C -0.324 174.628 174.900 0.086 0.000 1.352 158 G CA -0.258 44.894 45.100 0.086 0.000 0.879 158 G HN 0.492 nan 8.290 nan 0.000 0.567 159 E N -0.560 119.706 120.200 0.109 0.000 2.343 159 E HA 0.372 4.692 4.350 -0.050 0.000 0.269 159 E C 1.485 178.160 176.600 0.125 0.000 1.047 159 E CA -0.357 56.117 56.400 0.123 0.000 0.874 159 E CB 1.342 31.147 29.700 0.176 0.000 1.033 159 E HN 0.589 nan 8.360 nan 0.000 0.409 160 L N 3.457 124.737 121.223 0.094 0.000 2.187 160 L HA -0.167 4.143 4.340 -0.050 0.000 0.213 160 L C 1.669 178.619 176.870 0.134 0.000 1.100 160 L CA 1.558 56.441 54.840 0.072 0.000 0.765 160 L CB -0.425 41.638 42.059 0.006 0.000 0.904 160 L HN 0.686 nan 8.230 nan 0.000 0.437 161 F N 0.451 120.426 119.950 0.042 0.000 2.120 161 F HA -0.274 4.216 4.527 -0.061 0.000 0.300 161 F C 2.125 177.975 175.800 0.082 0.000 1.095 161 F CA 2.130 60.173 58.000 0.071 0.000 1.249 161 F CB -0.337 38.706 39.000 0.072 0.000 0.995 161 F HN 0.213 nan 8.300 nan 0.000 0.480 162 D N 0.019 120.488 120.400 0.115 0.000 2.144 162 D HA -0.168 4.442 4.640 -0.050 0.000 0.200 162 D C 2.124 178.405 176.300 -0.031 0.000 0.978 162 D CA 1.292 55.302 54.000 0.016 0.000 0.833 162 D CB -0.292 40.571 40.800 0.105 0.000 0.961 162 D HN 0.372 nan 8.370 nan 0.000 0.470 163 E N 0.481 120.704 120.200 0.038 0.000 2.110 163 E HA -0.086 4.234 4.350 -0.050 0.000 0.193 163 E C 2.118 178.792 176.600 0.122 0.000 0.988 163 E CA 0.586 57.044 56.400 0.096 0.000 0.804 163 E CB -0.202 29.599 29.700 0.168 0.000 0.745 163 E HN 0.295 nan 8.360 nan 0.000 0.458 164 I N 0.113 120.745 120.570 0.103 0.000 2.226 164 I HA -0.248 3.892 4.170 -0.050 0.000 0.245 164 I C 2.203 178.226 176.117 -0.156 0.000 1.100 164 I CA 0.908 62.251 61.300 0.071 0.000 1.374 164 I CB -0.265 37.759 38.000 0.040 0.000 1.057 164 I HN 0.148 nan 8.210 nan 0.000 0.413 165 I N 0.705 121.112 120.570 -0.270 0.000 2.179 165 I HA -0.292 3.848 4.170 -0.050 0.000 0.242 165 I C 2.533 178.548 176.117 -0.169 0.000 1.088 165 I CA 1.580 62.729 61.300 -0.252 0.000 1.357 165 I CB -0.409 37.422 38.000 -0.282 0.000 1.051 165 I HN 0.186 nan 8.210 nan 0.000 0.409 166 K N 0.421 120.737 120.400 -0.139 0.000 2.002 166 K HA -0.123 4.167 4.320 -0.050 0.000 0.209 166 K C 2.166 178.658 176.600 -0.179 0.000 1.048 166 K CA 1.212 57.427 56.287 -0.121 0.000 0.930 166 K CB -0.088 32.365 32.500 -0.078 0.000 0.714 166 K HN 0.171 nan 8.250 nan 0.000 0.438 167 R N 0.672 121.009 120.500 -0.271 0.000 2.240 167 R HA 0.083 4.394 4.340 -0.050 0.000 0.203 167 R C 0.830 176.863 176.300 -0.445 0.000 1.011 167 R CA 0.405 56.239 56.100 -0.443 0.000 1.007 167 R CB 0.023 29.827 30.300 -0.827 0.000 0.911 167 R HN 0.225 nan 8.270 nan 0.000 0.468 168 K N -0.428 119.769 120.400 -0.339 0.000 6.796 168 K HA -0.264 4.027 4.320 -0.050 0.000 0.469 168 K C 0.548 176.988 176.600 -0.267 0.000 0.368 168 K CA 2.387 58.520 56.287 -0.256 0.000 1.945 168 K CB -0.868 31.505 32.500 -0.211 0.000 0.693 168 K HN 0.519 nan 8.250 nan 0.000 0.773 169 R N -0.820 119.444 120.500 -0.392 0.000 2.728 169 R HA 0.660 4.970 4.340 -0.050 0.000 0.274 169 R C -1.174 174.856 176.300 -0.450 0.000 1.030 169 R CA -0.915 55.014 56.100 -0.285 0.000 0.876 169 R CB 0.751 30.939 30.300 -0.186 0.000 1.259 169 R HN -0.066 nan 8.270 nan 0.000 0.468 170 F N 0.564 120.440 119.950 -0.124 0.000 2.561 170 F HA 0.463 4.954 4.527 -0.060 0.000 0.321 170 F C 0.591 176.333 175.800 -0.096 0.000 1.065 170 F CA -0.744 57.199 58.000 -0.095 0.000 0.934 170 F CB 2.458 41.411 39.000 -0.077 0.000 1.215 170 F HN 0.753 nan 8.300 nan 0.000 0.471 171 S N 0.175 115.933 115.700 0.096 0.000 2.580 171 S HA 0.058 4.498 4.470 -0.050 0.000 0.266 171 S C 0.891 175.499 174.600 0.013 0.000 1.354 171 S CA -0.500 57.715 58.200 0.024 0.000 1.008 171 S CB 0.686 63.892 63.200 0.010 0.000 0.898 171 S HN 0.788 nan 8.310 nan 0.000 0.555 172 E N 0.267 120.442 120.200 -0.040 0.000 2.085 172 E HA -0.260 4.061 4.350 -0.050 0.000 0.194 172 E C 1.933 178.134 176.600 -0.666 0.000 0.994 172 E CA 1.486 57.820 56.400 -0.110 0.000 0.801 172 E CB -0.372 29.332 29.700 0.008 0.000 0.743 172 E HN 0.813 nan 8.360 nan 0.000 0.453 173 H N 1.200 119.776 119.070 -0.823 0.000 2.319 173 H HA -0.153 4.373 4.556 -0.051 0.000 0.299 173 H C 1.353 176.461 175.328 -0.367 0.000 1.092 173 H CA 1.867 57.490 56.048 -0.708 0.000 1.302 173 H CB 0.227 29.846 29.762 -0.238 0.000 1.373 173 H HN 0.107 nan 8.280 nan 0.000 0.497 174 D N 0.224 120.587 120.400 -0.060 0.000 2.162 174 D HA -0.001 4.609 4.640 -0.050 0.000 0.203 174 D C 2.300 178.499 176.300 -0.169 0.000 0.967 174 D CA 1.129 55.118 54.000 -0.017 0.000 0.840 174 D CB -0.441 40.483 40.800 0.207 0.000 0.972 174 D HN 0.469 nan 8.370 nan 0.000 0.482 175 A N 0.984 123.727 122.820 -0.128 0.000 1.933 175 A HA -0.044 4.247 4.320 -0.050 0.000 0.218 175 A C 2.266 179.751 177.584 -0.165 0.000 1.175 175 A CA 2.081 54.035 52.037 -0.140 0.000 0.628 175 A CB -0.594 18.468 19.000 0.104 0.000 0.814 175 A HN 0.228 nan 8.150 nan 0.000 0.444 176 A N -0.586 122.013 122.820 -0.368 0.000 1.897 176 A HA -0.078 4.212 4.320 -0.050 0.000 0.215 176 A C 2.205 179.562 177.584 -0.378 0.000 1.181 176 A CA 1.648 53.339 52.037 -0.576 0.000 0.620 176 A CB -0.398 17.919 19.000 -1.138 0.000 0.821 176 A HN 0.483 nan 8.150 nan 0.000 0.443 177 R N -0.237 120.035 120.500 -0.380 0.000 2.073 177 R HA -0.041 4.270 4.340 -0.050 0.000 0.234 177 R C 1.925 178.075 176.300 -0.251 0.000 1.134 177 R CA 1.702 57.625 56.100 -0.295 0.000 0.952 177 R CB -0.429 29.685 30.300 -0.309 0.000 0.850 177 R HN 0.606 nan 8.270 nan 0.000 0.433 178 I N -0.329 120.072 120.570 -0.281 0.000 2.113 178 I HA -0.272 3.868 4.170 -0.050 0.000 0.238 178 I C 2.123 178.052 176.117 -0.314 0.000 1.070 178 I CA 1.070 62.196 61.300 -0.291 0.000 1.332 178 I CB -0.249 37.516 38.000 -0.392 0.000 1.044 178 I HN 0.178 nan 8.210 nan 0.000 0.402 179 I N 0.956 121.304 120.570 -0.371 0.000 2.439 179 I HA -0.242 3.898 4.170 -0.050 0.000 0.251 179 I C 2.484 178.094 176.117 -0.845 0.000 1.139 179 I CA 1.365 62.312 61.300 -0.588 0.000 1.438 179 I CB -0.560 37.111 38.000 -0.550 0.000 1.085 179 I HN 0.114 nan 8.210 nan 0.000 0.427 180 K N 0.582 120.688 120.400 -0.490 0.000 2.074 180 K HA -0.277 4.013 4.320 -0.050 0.000 0.209 180 K C 1.868 178.392 176.600 -0.125 0.000 1.048 180 K CA 2.109 58.256 56.287 -0.234 0.000 0.926 180 K CB -0.280 32.154 32.500 -0.110 0.000 0.713 180 K HN 0.499 nan 8.250 nan 0.000 0.444 181 Q N 0.188 119.897 119.800 -0.151 0.000 2.079 181 Q HA -0.083 4.228 4.340 -0.050 0.000 0.200 181 Q C 2.259 178.221 176.000 -0.063 0.000 0.974 181 Q CA 1.465 57.227 55.803 -0.069 0.000 0.840 181 Q CB -0.059 28.622 28.738 -0.095 0.000 0.898 181 Q HN 0.107 nan 8.270 nan 0.000 0.430 182 V N 0.664 120.486 119.914 -0.153 0.000 2.287 182 V HA -0.266 3.824 4.120 -0.050 0.000 0.248 182 V C 1.986 178.109 176.094 0.049 0.000 1.053 182 V CA 1.743 63.980 62.300 -0.107 0.000 1.027 182 V CB -0.671 31.053 31.823 -0.165 0.000 0.646 182 V HN 0.273 nan 8.190 nan 0.000 0.447 183 F N 0.409 120.340 119.950 -0.032 0.000 2.134 183 F HA -0.145 4.349 4.527 -0.054 0.000 0.299 183 F C 2.826 178.606 175.800 -0.034 0.000 1.097 183 F CA 1.508 59.495 58.000 -0.022 0.000 1.264 183 F CB -1.456 37.559 39.000 0.026 0.000 1.001 183 F HN 0.156 nan 8.300 nan 0.000 0.479 184 S N -0.109 115.706 115.700 0.192 0.000 2.368 184 S HA -0.068 4.372 4.470 -0.050 0.000 0.224 184 S C 2.435 176.976 174.600 -0.099 0.000 1.029 184 S CA 1.298 59.596 58.200 0.164 0.000 0.988 184 S CB -0.821 62.543 63.200 0.273 0.000 0.838 184 S HN 0.393 nan 8.310 nan 0.000 0.462 185 G N 1.657 110.335 108.800 -0.202 0.000 2.404 185 G HA2 -0.068 3.862 3.960 -0.050 0.000 0.215 185 G HA3 -0.068 3.862 3.960 -0.050 0.000 0.215 185 G C 1.398 176.122 174.900 -0.293 0.000 1.174 185 G CA 0.658 45.479 45.100 -0.464 0.000 0.780 185 G HN 0.471 nan 8.290 nan 0.000 0.537 186 I N 1.440 121.883 120.570 -0.211 0.000 2.252 186 I HA -0.110 4.031 4.170 -0.050 0.000 0.245 186 I C 2.894 178.739 176.117 -0.453 0.000 1.102 186 I CA 1.368 62.466 61.300 -0.336 0.000 1.385 186 I CB -1.259 36.612 38.000 -0.215 0.000 1.064 186 I HN 0.116 nan 8.210 nan 0.000 0.414 187 T N 0.249 114.685 114.554 -0.198 0.000 2.720 187 T HA -0.254 4.067 4.350 -0.050 0.000 0.268 187 T C 1.839 176.528 174.700 -0.018 0.000 1.037 187 T CA 1.550 63.597 62.100 -0.088 0.000 1.144 187 T CB -0.517 68.366 68.868 0.025 0.000 0.864 187 T HN 0.315 nan 8.240 nan 0.000 0.444 188 Y N 1.479 121.694 120.300 -0.143 0.000 2.114 188 Y HA -0.175 4.345 4.550 -0.051 0.000 0.284 188 Y C 2.401 178.345 175.900 0.073 0.000 1.143 188 Y CA 1.484 59.561 58.100 -0.038 0.000 1.135 188 Y CB -0.395 37.916 38.460 -0.248 0.000 0.980 188 Y HN 0.114 nan 8.280 nan 0.000 0.499 189 M N -0.745 118.874 119.600 0.031 0.000 2.089 189 M HA -0.345 4.106 4.480 -0.050 0.000 0.257 189 M C 2.081 178.435 176.300 0.090 0.000 1.071 189 M CA 2.355 57.646 55.300 -0.014 0.000 1.096 189 M CB -0.790 31.705 32.600 -0.175 0.000 1.330 189 M HN 0.437 nan 8.290 nan 0.000 0.403 190 H N -0.412 118.641 119.070 -0.028 0.000 2.387 190 H HA -0.090 4.435 4.556 -0.051 0.000 0.299 190 H C 1.957 177.244 175.328 -0.068 0.000 1.090 190 H CA 0.816 56.844 56.048 -0.033 0.000 1.332 190 H CB -0.003 29.747 29.762 -0.019 0.000 1.386 190 H HN 0.357 nan 8.280 nan 0.000 0.516 191 K N 0.417 120.827 120.400 0.016 0.000 2.280 191 K HA -0.114 4.177 4.320 -0.050 0.000 0.202 191 K C 0.604 176.977 176.600 -0.378 0.000 1.047 191 K CA 0.950 57.136 56.287 -0.168 0.000 0.942 191 K CB 0.067 32.440 32.500 -0.210 0.000 0.739 191 K HN 0.498 nan 8.250 nan 0.000 0.457 192 H N -0.357 118.615 119.070 -0.164 0.000 2.505 192 H HA 0.128 4.654 4.556 -0.050 0.000 0.289 192 H C -0.141 175.156 175.328 -0.051 0.000 1.052 192 H CA -0.261 55.709 56.048 -0.130 0.000 1.156 192 H CB 0.176 29.826 29.762 -0.187 0.000 1.507 192 H HN 0.091 nan 8.280 nan 0.000 0.548 193 N N 0.494 119.208 118.700 0.023 0.000 2.725 193 N HA -0.180 4.530 4.740 -0.050 0.000 0.249 193 N C -1.195 174.342 175.510 0.044 0.000 1.103 193 N CA 0.441 53.502 53.050 0.019 0.000 0.707 193 N CB -1.303 37.184 38.487 -0.001 0.000 1.043 193 N HN 0.440 nan 8.380 nan 0.000 0.553 194 I N -0.038 120.581 120.570 0.082 0.000 2.362 194 I HA 0.325 4.465 4.170 -0.050 0.000 0.289 194 I C 0.216 176.407 176.117 0.124 0.000 0.994 194 I CA -1.003 60.341 61.300 0.075 0.000 1.158 194 I CB 1.719 39.757 38.000 0.062 0.000 1.315 194 I HN -0.238 nan 8.210 nan 0.000 0.451 195 V N 5.555 125.517 119.914 0.079 0.000 2.427 195 V HA 0.131 4.221 4.120 -0.050 0.000 0.286 195 V C 1.132 177.286 176.094 0.100 0.000 1.034 195 V CA -0.401 61.970 62.300 0.118 0.000 0.893 195 V CB 1.294 33.146 31.823 0.050 0.000 0.982 195 V HN 0.761 nan 8.190 nan 0.000 0.452 196 H N 4.908 124.015 119.070 0.061 0.000 2.270 196 H HA -0.084 4.444 4.556 -0.047 0.000 0.299 196 H C 1.641 177.023 175.328 0.090 0.000 1.077 196 H CA 2.446 58.512 56.048 0.031 0.000 1.294 196 H CB 0.385 30.142 29.762 -0.008 0.000 1.371 196 H HN 0.763 nan 8.280 nan 0.000 0.491 197 R N -1.293 119.408 120.500 0.336 0.000 3.606 197 R HA -0.179 4.131 4.340 -0.050 0.000 0.439 197 R C -0.179 176.363 176.300 0.403 0.000 0.585 197 R CA 1.414 57.693 56.100 0.298 0.000 1.521 197 R CB -1.428 28.778 30.300 -0.157 0.000 2.112 197 R HN 0.351 nan 8.270 nan 0.000 0.375 198 D N 0.200 120.919 120.400 0.531 0.000 2.992 198 D HA 0.177 4.787 4.640 -0.050 0.000 0.372 198 D C -1.177 175.244 176.300 0.202 0.000 1.374 198 D CA -0.473 53.754 54.000 0.378 0.000 0.769 198 D CB 0.437 41.423 40.800 0.310 0.000 1.215 198 D HN 0.045 nan 8.370 nan 0.000 0.473 199 L N 1.488 122.700 121.223 -0.018 0.000 2.477 199 L HA 0.354 4.664 4.340 -0.050 0.000 0.272 199 L C -0.408 176.314 176.870 -0.248 0.000 1.157 199 L CA 0.948 55.569 54.840 -0.365 0.000 0.889 199 L CB -0.152 41.755 42.059 -0.254 0.000 1.158 199 L HN 0.060 nan 8.230 nan 0.000 0.473 200 K N 4.664 124.862 120.400 -0.338 0.000 2.575 200 K HA 0.339 4.630 4.320 -0.050 0.000 0.279 200 K C -2.313 174.093 176.600 -0.324 0.000 0.969 200 K CA -1.370 54.575 56.287 -0.569 0.000 0.868 200 K CB 2.011 34.256 32.500 -0.425 0.000 1.457 200 K HN 0.111 nan 8.250 nan 0.000 0.426 201 P HA -0.099 nan 4.420 nan 0.000 0.223 201 P C 0.126 177.463 177.300 0.061 0.000 1.151 201 P CA 1.107 64.204 63.100 -0.006 0.000 0.787 201 P CB 0.354 32.168 31.700 0.189 0.000 0.788 202 E N -0.769 119.431 120.200 -0.000 0.000 2.204 202 E HA -0.096 4.224 4.350 -0.050 0.000 0.194 202 E C 1.031 177.640 176.600 0.015 0.000 0.989 202 E CA 0.853 57.246 56.400 -0.012 0.000 0.824 202 E CB -0.644 28.984 29.700 -0.120 0.000 0.756 202 E HN 0.240 nan 8.360 nan 0.000 0.477 203 N N 0.051 118.751 118.700 0.001 0.000 2.251 203 N HA 0.167 4.877 4.740 -0.050 0.000 0.217 203 N C -0.627 174.912 175.510 0.049 0.000 1.124 203 N CA 0.155 53.242 53.050 0.061 0.000 0.843 203 N CB 0.671 39.236 38.487 0.129 0.000 1.024 203 N HN 0.145 nan 8.380 nan 0.000 0.501 204 I N 1.254 121.827 120.570 0.006 0.000 2.389 204 I HA 0.316 4.456 4.170 -0.050 0.000 0.288 204 I C -0.298 175.816 176.117 -0.004 0.000 0.999 204 I CA -0.549 60.742 61.300 -0.016 0.000 1.129 204 I CB 1.792 39.757 38.000 -0.059 0.000 1.288 204 I HN -0.321 nan 8.210 nan 0.000 0.444 205 L N 5.896 127.100 121.223 -0.031 0.000 2.334 205 L HA 0.513 4.823 4.340 -0.050 0.000 0.272 205 L C -0.687 176.134 176.870 -0.082 0.000 1.020 205 L CA -1.149 53.680 54.840 -0.018 0.000 0.812 205 L CB 1.693 43.774 42.059 0.035 0.000 1.264 205 L HN 0.327 nan 8.230 nan 0.000 0.439 206 L N 1.545 122.751 121.223 -0.028 0.000 2.331 206 L HA 0.095 4.405 4.340 -0.050 0.000 0.278 206 L C 1.431 178.287 176.870 -0.023 0.000 1.106 206 L CA 0.497 55.312 54.840 -0.041 0.000 0.824 206 L CB 0.665 42.724 42.059 0.000 0.000 1.142 206 L HN 0.640 nan 8.230 nan 0.000 0.443 207 E N 1.775 121.930 120.200 -0.075 0.000 2.130 207 E HA -0.172 4.148 4.350 -0.050 0.000 0.196 207 E C 0.348 177.026 176.600 0.129 0.000 0.998 207 E CA 1.339 57.752 56.400 0.023 0.000 0.806 207 E CB 0.370 30.063 29.700 -0.013 0.000 0.738 207 E HN 0.743 nan 8.360 nan 0.000 0.459 208 S N -2.288 113.451 115.700 0.065 0.000 2.727 208 S HA 0.299 4.739 4.470 -0.050 0.000 0.278 208 S C -0.060 174.566 174.600 0.043 0.000 1.186 208 S CA -0.984 57.254 58.200 0.062 0.000 0.836 208 S CB 1.187 64.419 63.200 0.053 0.000 1.186 208 S HN -0.031 nan 8.310 nan 0.000 0.499 209 K N 0.862 121.284 120.400 0.038 0.000 2.459 209 K HA 0.242 4.532 4.320 -0.050 0.000 0.193 209 K C 0.150 176.765 176.600 0.025 0.000 1.030 209 K CA 0.287 56.592 56.287 0.031 0.000 1.026 209 K CB -0.433 32.084 32.500 0.028 0.000 0.809 209 K HN 0.619 nan 8.250 nan 0.000 0.504 210 E N 0.869 121.084 120.200 0.025 0.000 2.418 210 E HA -0.034 4.286 4.350 -0.050 0.000 0.261 210 E C 1.489 178.100 176.600 0.019 0.000 1.070 210 E CA 0.318 56.731 56.400 0.021 0.000 0.931 210 E CB 0.491 30.204 29.700 0.022 0.000 0.954 210 E HN 0.118 nan 8.360 nan 0.000 0.439 211 K N 2.301 122.712 120.400 0.019 0.000 2.063 211 K HA -0.189 4.101 4.320 -0.050 0.000 0.208 211 K C 1.233 177.846 176.600 0.021 0.000 1.048 211 K CA 2.269 58.569 56.287 0.021 0.000 0.928 211 K CB -0.220 32.292 32.500 0.020 0.000 0.713 211 K HN 0.550 nan 8.250 nan 0.000 0.442 212 D N -0.724 119.686 120.400 0.016 0.000 2.696 212 D HA 0.186 4.796 4.640 -0.050 0.000 0.269 212 D C 0.073 176.369 176.300 -0.007 0.000 1.319 212 D CA -0.129 53.876 54.000 0.009 0.000 0.826 212 D CB -0.322 40.488 40.800 0.017 0.000 1.086 212 D HN 0.678 nan 8.370 nan 0.000 0.481 213 C N -0.337 118.957 119.300 -0.008 0.000 2.700 213 C HA 0.377 4.807 4.460 -0.050 0.000 0.397 213 C C 0.685 175.645 174.990 -0.051 0.000 1.301 213 C CA -1.107 57.899 59.018 -0.019 0.000 2.219 213 C CB 0.579 28.314 27.740 -0.009 0.000 2.699 213 C HN 0.235 nan 8.230 nan 0.000 0.669 214 D N 1.745 122.102 120.400 -0.070 0.000 2.472 214 D HA 0.341 4.951 4.640 -0.050 0.000 0.237 214 D C 0.383 176.596 176.300 -0.145 0.000 1.141 214 D CA 0.425 54.356 54.000 -0.114 0.000 0.875 214 D CB 0.484 41.193 40.800 -0.152 0.000 1.192 214 D HN 0.696 nan 8.370 nan 0.000 0.450 215 I N -0.991 119.490 120.570 -0.149 0.000 2.577 215 I HA 0.395 4.535 4.170 -0.050 0.000 0.300 215 I C -0.248 175.738 176.117 -0.219 0.000 0.990 215 I CA -0.372 60.826 61.300 -0.171 0.000 1.283 215 I CB 0.911 38.828 38.000 -0.138 0.000 1.411 215 I HN -0.077 nan 8.210 nan 0.000 0.515 216 K N 6.290 126.528 120.400 -0.271 0.000 2.545 216 K HA 0.506 4.796 4.320 -0.050 0.000 0.252 216 K C -0.969 175.554 176.600 -0.129 0.000 0.948 216 K CA -0.391 55.709 56.287 -0.311 0.000 0.827 216 K CB 1.946 33.970 32.500 -0.793 0.000 1.128 216 K HN 0.684 nan 8.250 nan 0.000 0.429 217 I N 5.209 125.768 120.570 -0.018 0.000 2.517 217 I HA 0.155 4.296 4.170 -0.050 0.000 0.285 217 I C 0.922 177.228 176.117 0.315 0.000 1.106 217 I CA -0.275 61.096 61.300 0.119 0.000 1.402 217 I CB 0.028 38.081 38.000 0.089 0.000 1.399 217 I HN 0.526 nan 8.210 nan 0.000 0.535 218 I N 2.152 122.912 120.570 0.316 0.000 3.170 218 I HA 0.625 4.765 4.170 -0.050 0.000 0.312 218 I C -0.249 176.051 176.117 0.306 0.000 1.085 218 I CA -0.741 60.706 61.300 0.245 0.000 0.999 218 I CB 1.715 39.793 38.000 0.131 0.000 1.233 218 I HN 0.478 nan 8.210 nan 0.000 0.467 219 D N 1.493 121.873 120.400 -0.033 0.000 2.872 219 D HA -0.178 4.432 4.640 -0.050 0.000 0.248 219 D C -1.326 174.881 176.300 -0.154 0.000 1.104 219 D CA 1.409 55.367 54.000 -0.070 0.000 0.784 219 D CB -0.742 40.120 40.800 0.105 0.000 1.036 219 D HN 0.687 nan 8.370 nan 0.000 0.426 220 F N -2.787 116.977 119.950 -0.310 0.000 2.711 220 F HA 0.701 5.198 4.527 -0.050 0.000 0.313 220 F C 1.327 176.953 175.800 -0.291 0.000 1.141 220 F CA -0.202 57.537 58.000 -0.436 0.000 0.941 220 F CB 1.123 39.737 39.000 -0.643 0.000 1.349 220 F HN 0.150 nan 8.300 nan 0.000 0.464 221 G N 0.333 109.126 108.800 -0.012 0.000 2.217 221 G HA2 -0.257 3.673 3.960 -0.050 0.000 0.246 221 G HA3 -0.257 3.673 3.960 -0.050 0.000 0.246 221 G C 0.420 175.232 174.900 -0.147 0.000 0.990 221 G CA 0.316 45.394 45.100 -0.037 0.000 0.627 221 G HN 0.788 nan 8.290 nan 0.000 0.522 222 L N 0.923 121.974 121.223 -0.286 0.000 2.477 222 L HA 0.190 4.500 4.340 -0.050 0.000 0.220 222 L C 2.699 179.500 176.870 -0.116 0.000 1.106 222 L CA 0.980 55.661 54.840 -0.266 0.000 0.851 222 L CB -0.072 41.580 42.059 -0.678 0.000 0.994 222 L HN 0.230 nan 8.230 nan 0.000 0.462 223 S N 0.058 115.704 115.700 -0.091 0.000 2.382 223 S HA -0.168 4.273 4.470 -0.050 0.000 0.228 223 S C 2.111 176.748 174.600 0.061 0.000 1.027 223 S CA 1.990 60.246 58.200 0.092 0.000 0.991 223 S CB -0.254 62.965 63.200 0.032 0.000 0.823 223 S HN 0.615 nan 8.310 nan 0.000 0.469 224 T N -0.097 114.441 114.554 -0.026 0.000 2.701 224 T HA -0.099 4.221 4.350 -0.050 0.000 0.263 224 T C 1.980 176.609 174.700 -0.117 0.000 1.040 224 T CA 1.468 63.532 62.100 -0.059 0.000 1.147 224 T CB -1.032 67.790 68.868 -0.077 0.000 0.865 224 T HN 0.442 nan 8.240 nan 0.000 0.426 225 C N 0.268 119.430 119.300 -0.229 0.000 2.446 225 C HA 0.386 4.816 4.460 -0.050 0.000 0.279 225 C C 0.366 174.911 174.990 -0.742 0.000 1.366 225 C CA -0.499 58.178 59.018 -0.568 0.000 1.763 225 C CB -1.337 25.876 27.740 -0.878 0.000 1.929 225 C HN 0.431 nan 8.230 nan 0.000 0.509 226 F N -0.567 119.426 119.950 0.072 0.000 2.588 226 F HA 0.523 5.020 4.527 -0.050 0.000 0.314 226 F C -0.180 175.752 175.800 0.220 0.000 1.069 226 F CA -0.866 57.232 58.000 0.164 0.000 0.931 226 F CB 0.902 40.050 39.000 0.247 0.000 1.260 226 F HN -0.268 nan 8.300 nan 0.000 0.465 227 Q N 2.028 122.013 119.800 0.310 0.000 2.243 227 Q HA 0.381 4.691 4.340 -0.050 0.000 0.252 227 Q C -0.604 175.344 176.000 -0.087 0.000 0.909 227 Q CA -0.377 55.486 55.803 0.100 0.000 0.922 227 Q CB 1.189 29.954 28.738 0.046 0.000 1.215 227 Q HN 0.671 nan 8.270 nan 0.000 0.427 228 Q N 1.825 121.395 119.800 -0.384 0.000 2.370 228 Q HA 0.262 4.572 4.340 -0.050 0.000 0.186 228 Q C 0.013 175.828 176.000 -0.309 0.000 1.093 228 Q CA -0.447 54.956 55.803 -0.666 0.000 1.142 228 Q CB 0.620 28.880 28.738 -0.798 0.000 1.175 228 Q HN 0.762 nan 8.270 nan 0.000 0.625 229 N N -1.690 116.845 118.700 -0.276 0.000 2.719 229 N HA 0.240 4.951 4.740 -0.050 0.000 0.133 229 N C -0.654 174.780 175.510 -0.128 0.000 1.637 229 N CA 0.278 53.236 53.050 -0.154 0.000 1.184 229 N CB 1.572 39.993 38.487 -0.109 0.000 0.995 229 N HN 0.472 nan 8.380 nan 0.000 0.423 239 A N 1.816 124.585 122.820 -0.086 0.000 1.986 239 A HA -0.005 4.285 4.320 -0.050 0.000 0.220 239 A C 1.615 179.179 177.584 -0.034 0.000 1.171 239 A CA 2.082 54.060 52.037 -0.099 0.000 0.640 239 A CB -1.125 17.768 19.000 -0.178 0.000 0.811 239 A HN 0.884 nan 8.150 nan 0.000 0.451 240 Y N -1.602 118.722 120.300 0.040 0.000 2.193 240 Y HA -0.249 4.293 4.550 -0.015 0.000 0.285 240 Y C 1.845 177.641 175.900 -0.174 0.000 1.166 240 Y CA 1.676 59.673 58.100 -0.170 0.000 1.181 240 Y CB -0.831 37.277 38.460 -0.588 0.000 0.976 240 Y HN 0.519 nan 8.280 nan 0.000 0.520 241 Y N -1.440 119.072 120.300 0.354 0.000 2.444 241 Y HA 0.290 4.838 4.550 -0.002 0.000 0.249 241 Y C 0.566 176.662 175.900 0.327 0.000 1.134 241 Y CA -0.967 57.335 58.100 0.337 0.000 1.261 241 Y CB 0.075 38.693 38.460 0.263 0.000 1.143 241 Y HN -0.147 nan 8.280 nan 0.000 0.523 242 I N 1.282 122.025 120.570 0.288 0.000 2.556 242 I HA 0.189 4.330 4.170 -0.050 0.000 0.284 242 I C 0.710 176.665 176.117 -0.271 0.000 1.114 242 I CA -0.529 60.801 61.300 0.049 0.000 1.418 242 I CB 0.618 38.598 38.000 -0.033 0.000 1.394 242 I HN 0.092 nan 8.210 nan 0.000 0.552 243 A N 8.521 131.014 122.820 -0.546 0.000 2.406 243 A HA 0.284 4.575 4.320 -0.050 0.000 0.243 243 A C -1.553 175.385 177.584 -1.077 0.000 1.082 243 A CA -1.013 50.211 52.037 -1.354 0.000 0.786 243 A CB -0.250 18.234 19.000 -0.860 0.000 1.029 243 A HN 0.577 nan 8.150 nan 0.000 0.495 244 P HA -0.209 nan 4.420 nan 0.000 0.216 244 P C 1.271 178.175 177.300 -0.660 0.000 1.150 244 P CA 1.683 64.232 63.100 -0.917 0.000 0.843 244 P CB 0.052 31.006 31.700 -1.244 0.000 0.787 245 E N -0.082 119.720 120.200 -0.663 0.000 2.268 245 E HA -0.087 4.233 4.350 -0.050 0.000 0.195 245 E C 1.749 178.107 176.600 -0.402 0.000 0.995 245 E CA 1.042 57.171 56.400 -0.451 0.000 0.836 245 E CB -1.326 28.146 29.700 -0.379 0.000 0.763 245 E HN 0.102 nan 8.360 nan 0.000 0.491 246 V N 1.223 120.843 119.914 -0.490 0.000 2.626 246 V HA -0.218 3.873 4.120 -0.050 0.000 0.252 246 V C 2.324 178.183 176.094 -0.391 0.000 1.067 246 V CA 1.113 63.073 62.300 -0.567 0.000 1.081 246 V CB -0.519 30.895 31.823 -0.682 0.000 0.686 246 V HN 0.145 nan 8.190 nan 0.000 0.468 247 L N -0.237 120.789 121.223 -0.328 0.000 2.265 247 L HA -0.045 4.265 4.340 -0.050 0.000 0.215 247 L C 2.177 178.940 176.870 -0.178 0.000 1.117 247 L CA 1.587 56.290 54.840 -0.229 0.000 0.782 247 L CB -0.615 41.309 42.059 -0.226 0.000 0.914 247 L HN 0.223 nan 8.230 nan 0.000 0.441 248 R N -0.574 119.809 120.500 -0.196 0.000 2.359 248 R HA 0.349 4.659 4.340 -0.050 0.000 0.231 248 R C 1.285 177.514 176.300 -0.119 0.000 0.913 248 R CA 0.670 56.687 56.100 -0.138 0.000 1.075 248 R CB -0.037 30.184 30.300 -0.132 0.000 1.087 248 R HN 0.344 nan 8.270 nan 0.000 0.515 249 G N 1.061 109.774 108.800 -0.146 0.000 2.175 249 G HA2 -0.303 3.627 3.960 -0.050 0.000 0.244 249 G HA3 -0.303 3.627 3.960 -0.050 0.000 0.244 249 G C 0.393 175.243 174.900 -0.083 0.000 0.982 249 G CA 0.568 45.614 45.100 -0.090 0.000 0.641 249 G HN 0.456 nan 8.290 nan 0.000 0.527 250 T N -2.249 112.205 114.554 -0.165 0.000 2.909 250 T HA 0.658 4.978 4.350 -0.050 0.000 0.286 250 T C -0.482 174.093 174.700 -0.209 0.000 1.002 250 T CA -0.619 61.410 62.100 -0.118 0.000 1.074 250 T CB 2.033 70.838 68.868 -0.106 0.000 0.984 250 T HN 0.520 nan 8.240 nan 0.000 0.495 251 Y N 2.066 122.334 120.300 -0.053 0.000 2.529 251 Y HA 0.246 4.766 4.550 -0.049 0.000 0.319 251 Y C -0.011 175.865 175.900 -0.040 0.000 1.063 251 Y CA -1.222 56.856 58.100 -0.036 0.000 1.178 251 Y CB 0.510 38.965 38.460 -0.009 0.000 1.123 251 Y HN 0.910 nan 8.280 nan 0.000 0.625 252 D N -0.528 119.905 120.400 0.055 0.000 2.478 252 D HA 0.053 4.663 4.640 -0.050 0.000 0.263 252 D C 1.128 177.401 176.300 -0.045 0.000 1.153 252 D CA -0.340 53.657 54.000 -0.005 0.000 1.038 252 D CB 0.943 41.722 40.800 -0.035 0.000 1.120 252 D HN 0.544 nan 8.370 nan 0.000 0.564 253 E N 0.115 120.215 120.200 -0.166 0.000 2.267 253 E HA -0.220 4.100 4.350 -0.050 0.000 0.197 253 E C 1.095 177.615 176.600 -0.132 0.000 0.998 253 E CA 0.753 56.918 56.400 -0.392 0.000 0.830 253 E CB -0.043 29.191 29.700 -0.777 0.000 0.751 253 E HN 0.207 nan 8.360 nan 0.000 0.491 254 K N 0.596 120.970 120.400 -0.044 0.000 2.211 254 K HA -0.045 4.245 4.320 -0.050 0.000 0.203 254 K C 2.130 178.787 176.600 0.096 0.000 1.050 254 K CA 0.917 57.228 56.287 0.040 0.000 0.945 254 K CB -0.681 31.830 32.500 0.018 0.000 0.732 254 K HN 0.276 nan 8.250 nan 0.000 0.451 255 C N 1.684 121.021 119.300 0.061 0.000 2.413 255 C HA -0.115 4.316 4.460 -0.050 0.000 0.277 255 C C 2.151 177.268 174.990 0.212 0.000 1.265 255 C CA 0.767 59.837 59.018 0.086 0.000 1.752 255 C CB -0.653 27.116 27.740 0.048 0.000 1.998 255 C HN 0.473 nan 8.230 nan 0.000 0.489 256 D N 0.488 121.026 120.400 0.230 0.000 2.178 256 D HA -0.084 4.526 4.640 -0.050 0.000 0.202 256 D C 2.163 178.608 176.300 0.242 0.000 0.974 256 D CA 0.949 55.105 54.000 0.260 0.000 0.841 256 D CB -0.390 40.616 40.800 0.344 0.000 0.953 256 D HN 0.306 nan 8.370 nan 0.000 0.478 257 V N 0.840 120.897 119.914 0.239 0.000 2.358 257 V HA -0.183 3.908 4.120 -0.050 0.000 0.246 257 V C 2.195 178.410 176.094 0.202 0.000 1.047 257 V CA 1.150 63.556 62.300 0.178 0.000 1.035 257 V CB -0.456 31.443 31.823 0.126 0.000 0.658 257 V HN 0.378 nan 8.190 nan 0.000 0.452 258 W N 1.240 122.576 121.300 0.059 0.000 2.335 258 W HA -0.233 4.394 4.660 -0.054 0.000 0.311 258 W C 2.507 179.091 176.519 0.108 0.000 1.213 258 W CA 2.305 59.680 57.345 0.051 0.000 1.274 258 W CB -0.497 28.960 29.460 -0.006 0.000 1.148 258 W HN 0.341 nan 8.180 nan 0.000 0.498 259 S N 0.832 116.782 115.700 0.417 0.000 2.382 259 S HA -0.131 4.309 4.470 -0.050 0.000 0.228 259 S C 2.108 176.861 174.600 0.255 0.000 1.027 259 S CA 1.597 60.023 58.200 0.376 0.000 0.991 259 S CB -0.807 62.581 63.200 0.313 0.000 0.823 259 S HN 0.353 nan 8.310 nan 0.000 0.469 260 A N 1.567 124.505 122.820 0.197 0.000 1.930 260 A HA 0.107 4.398 4.320 -0.050 0.000 0.217 260 A C 2.320 180.014 177.584 0.182 0.000 1.175 260 A CA 1.616 53.772 52.037 0.197 0.000 0.627 260 A CB -1.352 17.827 19.000 0.298 0.000 0.815 260 A HN 0.513 nan 8.150 nan 0.000 0.443 261 G N -0.511 108.344 108.800 0.092 0.000 2.418 261 G HA2 -0.117 3.813 3.960 -0.050 0.000 0.217 261 G HA3 -0.117 3.813 3.960 -0.050 0.000 0.217 261 G C 1.503 176.366 174.900 -0.062 0.000 1.158 261 G CA 1.223 46.304 45.100 -0.031 0.000 0.771 261 G HN 0.306 nan 8.290 nan 0.000 0.545 262 V N 1.201 121.067 119.914 -0.080 0.000 2.343 262 V HA -0.155 3.935 4.120 -0.050 0.000 0.247 262 V C 2.801 178.995 176.094 0.167 0.000 1.051 262 V CA 1.517 63.807 62.300 -0.018 0.000 1.036 262 V CB -0.377 31.494 31.823 0.079 0.000 0.654 262 V HN 0.404 nan 8.190 nan 0.000 0.451 263 I N -0.480 120.249 120.570 0.265 0.000 2.163 263 I HA -0.274 3.866 4.170 -0.050 0.000 0.243 263 I C 2.423 178.625 176.117 0.141 0.000 1.085 263 I CA 1.537 62.983 61.300 0.243 0.000 1.347 263 I CB -0.439 37.651 38.000 0.149 0.000 1.044 263 I HN 0.324 nan 8.210 nan 0.000 0.408 264 L N 0.213 121.503 121.223 0.112 0.000 2.046 264 L HA -0.266 4.044 4.340 -0.050 0.000 0.208 264 L C 2.470 179.425 176.870 0.142 0.000 1.077 264 L CA 1.838 56.727 54.840 0.082 0.000 0.747 264 L CB -1.028 41.078 42.059 0.079 0.000 0.896 264 L HN 0.227 nan 8.230 nan 0.000 0.432 265 Y N -0.226 120.116 120.300 0.070 0.000 2.151 265 Y HA -0.295 4.210 4.550 -0.076 0.000 0.284 265 Y C 2.364 178.350 175.900 0.144 0.000 1.166 265 Y CA 2.219 60.434 58.100 0.193 0.000 1.163 265 Y CB -0.130 38.350 38.460 0.034 0.000 0.974 265 Y HN 0.235 nan 8.280 nan 0.000 0.511 266 I N -0.412 120.330 120.570 0.287 0.000 2.252 266 I HA -0.329 3.811 4.170 -0.050 0.000 0.245 266 I C 2.183 178.351 176.117 0.084 0.000 1.102 266 I CA 1.104 62.496 61.300 0.154 0.000 1.385 266 I CB -0.346 37.735 38.000 0.135 0.000 1.064 266 I HN 0.250 nan 8.210 nan 0.000 0.414 267 L N -0.072 121.202 121.223 0.086 0.000 2.083 267 L HA -0.214 4.096 4.340 -0.050 0.000 0.209 267 L C 2.389 179.334 176.870 0.126 0.000 1.083 267 L CA 1.350 56.263 54.840 0.121 0.000 0.752 267 L CB -0.445 41.563 42.059 -0.086 0.000 0.899 267 L HN 0.287 nan 8.230 nan 0.000 0.433 268 L N -1.098 120.097 121.223 -0.046 0.000 2.209 268 L HA -0.066 4.244 4.340 -0.050 0.000 0.207 268 L C 2.515 179.089 176.870 -0.493 0.000 1.094 268 L CA 1.205 55.912 54.840 -0.222 0.000 0.790 268 L CB -0.168 41.729 42.059 -0.270 0.000 0.932 268 L HN 0.321 nan 8.230 nan 0.000 0.447 269 S N -1.869 113.502 115.700 -0.549 0.000 2.524 269 S HA 0.230 4.670 4.470 -0.050 0.000 0.222 269 S C 1.549 175.958 174.600 -0.318 0.000 1.040 269 S CA 0.430 58.230 58.200 -0.666 0.000 0.915 269 S CB 0.968 63.639 63.200 -0.881 0.000 0.831 269 S HN 0.404 nan 8.310 nan 0.000 0.492 270 G N 0.632 109.325 108.800 -0.178 0.000 2.179 270 G HA2 -0.201 3.729 3.960 -0.050 0.000 0.260 270 G HA3 -0.201 3.729 3.960 -0.050 0.000 0.260 270 G C 0.123 174.942 174.900 -0.136 0.000 0.977 270 G CA 0.457 45.478 45.100 -0.131 0.000 0.641 270 G HN 0.800 nan 8.290 nan 0.000 0.533 271 T N 1.681 116.182 114.554 -0.089 0.000 2.886 271 T HA 0.603 4.923 4.350 -0.050 0.000 0.292 271 T C -2.954 171.721 174.700 -0.041 0.000 1.012 271 T CA -1.101 60.908 62.100 -0.152 0.000 0.982 271 T CB 3.189 72.009 68.868 -0.079 0.000 1.018 271 T HN 0.017 nan 8.240 nan 0.000 0.451 272 P HA 0.197 nan 4.420 nan 0.000 0.271 272 P C -1.764 175.370 177.300 -0.277 0.000 1.216 272 P CA -1.509 61.421 63.100 -0.284 0.000 0.776 272 P CB 0.313 31.729 31.700 -0.474 0.000 0.881 273 P HA -0.079 nan 4.420 nan 0.000 0.219 273 P C -0.238 176.552 177.300 -0.850 0.000 1.150 273 P CA 1.394 63.715 63.100 -1.298 0.000 0.814 273 P CB 0.068 30.493 31.700 -2.125 0.000 0.787 274 F N -0.331 119.573 119.950 -0.078 0.000 2.311 274 F HA 0.405 4.934 4.527 0.003 0.000 0.371 274 F C 0.227 176.174 175.800 0.245 0.000 1.083 274 F CA -1.056 56.997 58.000 0.089 0.000 1.113 274 F CB 0.318 39.383 39.000 0.108 0.000 1.349 274 F HN -0.154 nan 8.300 nan 0.000 0.470 275 Y N 1.069 121.472 120.300 0.171 0.000 2.570 275 Y HA 0.882 5.433 4.550 0.002 0.000 0.345 275 Y C -0.144 175.853 175.900 0.162 0.000 1.014 275 Y CA -1.381 56.832 58.100 0.189 0.000 1.063 275 Y CB 2.365 40.888 38.460 0.104 0.000 1.272 275 Y HN 0.598 nan 8.280 nan 0.000 0.477 276 G N 0.651 109.164 108.800 -0.478 0.000 2.506 276 G HA2 0.429 4.359 3.960 -0.050 0.000 0.292 276 G HA3 0.429 4.359 3.960 -0.050 0.000 0.292 276 G C -0.304 174.349 174.900 -0.411 0.000 1.425 276 G CA -0.132 44.776 45.100 -0.319 0.000 0.788 276 G HN 0.770 nan 8.290 nan 0.000 0.490 277 K N -0.498 119.786 120.400 -0.194 0.000 2.020 277 K HA -0.058 4.233 4.320 -0.050 0.000 0.212 277 K C 1.088 177.640 176.600 -0.079 0.000 1.050 277 K CA 2.394 58.611 56.287 -0.116 0.000 0.929 277 K CB -0.905 31.572 32.500 -0.038 0.000 0.714 277 K HN 1.287 nan 8.250 nan 0.000 0.443 278 N N -2.316 116.359 118.700 -0.041 0.000 2.902 278 N HA 0.105 4.816 4.740 -0.050 0.000 0.268 278 N C 0.558 176.070 175.510 0.003 0.000 1.450 278 N CA -0.077 52.969 53.050 -0.006 0.000 0.819 278 N CB 1.195 39.697 38.487 0.024 0.000 1.540 278 N HN 0.167 nan 8.380 nan 0.000 0.545 279 E N -0.429 119.773 120.200 0.003 0.000 2.086 279 E HA -0.292 4.028 4.350 -0.050 0.000 0.200 279 E C 1.288 177.904 176.600 0.027 0.000 1.012 279 E CA 1.578 57.970 56.400 -0.013 0.000 0.812 279 E CB -0.236 29.458 29.700 -0.010 0.000 0.743 279 E HN 0.528 nan 8.360 nan 0.000 0.453 280 Y N 1.949 122.225 120.300 -0.040 0.000 2.040 280 Y HA -0.321 4.199 4.550 -0.050 0.000 0.275 280 Y C 1.982 177.867 175.900 -0.025 0.000 1.171 280 Y CA 2.407 60.489 58.100 -0.031 0.000 1.123 280 Y CB -0.241 38.204 38.460 -0.025 0.000 0.963 280 Y HN 0.137 nan 8.280 nan 0.000 0.493 281 D N -0.086 120.364 120.400 0.084 0.000 2.144 281 D HA -0.185 4.425 4.640 -0.050 0.000 0.200 281 D C 2.332 178.618 176.300 -0.024 0.000 0.978 281 D CA 1.823 55.829 54.000 0.010 0.000 0.833 281 D CB -0.311 40.518 40.800 0.049 0.000 0.961 281 D HN 0.448 nan 8.370 nan 0.000 0.470 282 I N 0.817 121.379 120.570 -0.012 0.000 2.127 282 I HA -0.280 3.860 4.170 -0.050 0.000 0.241 282 I C 2.282 178.396 176.117 -0.004 0.000 1.075 282 I CA 0.721 62.040 61.300 0.032 0.000 1.334 282 I CB -0.188 37.822 38.000 0.017 0.000 1.040 282 I HN -0.013 nan 8.210 nan 0.000 0.405 283 L N 0.687 121.860 121.223 -0.084 0.000 2.127 283 L HA -0.214 4.096 4.340 -0.050 0.000 0.211 283 L C 2.373 179.150 176.870 -0.156 0.000 1.089 283 L CA 1.780 56.540 54.840 -0.134 0.000 0.757 283 L CB -1.068 40.895 42.059 -0.162 0.000 0.899 283 L HN 0.211 nan 8.230 nan 0.000 0.434 284 K N -0.984 119.306 120.400 -0.183 0.000 2.063 284 K HA -0.181 4.110 4.320 -0.050 0.000 0.208 284 K C 2.241 178.808 176.600 -0.055 0.000 1.048 284 K CA 1.437 57.630 56.287 -0.156 0.000 0.928 284 K CB -0.164 32.231 32.500 -0.175 0.000 0.713 284 K HN 0.160 nan 8.250 nan 0.000 0.442 285 R N 0.410 120.919 120.500 0.016 0.000 2.073 285 R HA -0.056 4.254 4.340 -0.050 0.000 0.229 285 R C 2.265 178.604 176.300 0.066 0.000 1.120 285 R CA 0.882 57.063 56.100 0.136 0.000 0.967 285 R CB -0.321 30.147 30.300 0.279 0.000 0.862 285 R HN -0.029 nan 8.270 nan 0.000 0.436 286 V N 1.004 120.844 119.914 -0.124 0.000 2.282 286 V HA -0.307 3.783 4.120 -0.050 0.000 0.249 286 V C 2.139 178.052 176.094 -0.302 0.000 1.057 286 V CA 2.164 64.177 62.300 -0.478 0.000 1.032 286 V CB -0.485 31.124 31.823 -0.357 0.000 0.645 286 V HN 0.405 nan 8.190 nan 0.000 0.447 287 E N -0.481 119.624 120.200 -0.160 0.000 2.118 287 E HA -0.260 4.060 4.350 -0.050 0.000 0.195 287 E C 2.200 178.863 176.600 0.103 0.000 0.992 287 E CA 1.733 58.089 56.400 -0.072 0.000 0.804 287 E CB -0.136 29.512 29.700 -0.087 0.000 0.741 287 E HN 0.604 nan 8.360 nan 0.000 0.458 288 T N -1.944 112.646 114.554 0.061 0.000 3.081 288 T HA 0.144 4.464 4.350 -0.050 0.000 0.250 288 T C 1.110 175.856 174.700 0.076 0.000 1.100 288 T CA 0.961 63.062 62.100 0.002 0.000 1.038 288 T CB -0.046 68.797 68.868 -0.041 0.000 0.962 288 T HN 0.400 nan 8.240 nan 0.000 0.516 289 G N 1.623 110.629 108.800 0.343 0.000 2.168 289 G HA2 -0.276 3.654 3.960 -0.050 0.000 0.257 289 G HA3 -0.276 3.654 3.960 -0.050 0.000 0.257 289 G C 0.029 175.353 174.900 0.707 0.000 0.997 289 G CA 0.592 46.071 45.100 0.632 0.000 0.708 289 G HN 0.730 nan 8.290 nan 0.000 0.520 290 K N 0.590 121.303 120.400 0.522 0.000 2.284 290 K HA 0.616 4.906 4.320 -0.050 0.000 0.287 290 K C 0.083 176.892 176.600 0.348 0.000 1.081 290 K CA -0.869 55.606 56.287 0.313 0.000 0.910 290 K CB -0.101 32.469 32.500 0.116 0.000 1.088 290 K HN 0.664 nan 8.250 nan 0.000 0.478 291 Y N 1.199 121.444 120.300 -0.092 0.000 2.715 291 Y HA 0.860 5.366 4.550 -0.074 0.000 0.331 291 Y C -1.137 174.514 175.900 -0.414 0.000 1.197 291 Y CA -1.302 56.530 58.100 -0.447 0.000 1.079 291 Y CB 0.950 38.795 38.460 -1.025 0.000 1.298 291 Y HN 0.476 nan 8.280 nan 0.000 0.477 292 A N 0.184 122.661 122.820 -0.572 0.000 2.564 292 A HA 0.687 4.977 4.320 -0.050 0.000 0.291 292 A C -2.162 175.076 177.584 -0.576 0.000 1.102 292 A CA -0.889 50.751 52.037 -0.661 0.000 0.660 292 A CB 0.546 19.349 19.000 -0.328 0.000 1.283 292 A HN 0.669 nan 8.150 nan 0.000 0.430 293 F N 0.939 120.694 119.950 -0.325 0.000 2.975 293 F HA 0.262 4.762 4.527 -0.045 0.000 0.311 293 F C 0.624 176.342 175.800 -0.137 0.000 1.239 293 F CA -0.427 57.179 58.000 -0.657 0.000 1.282 293 F CB 0.534 39.009 39.000 -0.874 0.000 1.071 293 F HN 0.528 nan 8.300 nan 0.000 0.516 294 D N 0.288 120.773 120.400 0.142 0.000 2.249 294 D HA 0.039 4.649 4.640 -0.050 0.000 0.205 294 D C 1.007 177.455 176.300 0.247 0.000 0.962 294 D CA 0.699 54.797 54.000 0.162 0.000 0.860 294 D CB 0.153 41.006 40.800 0.089 0.000 0.955 294 D HN 0.213 nan 8.370 nan 0.000 0.505 295 L N 1.546 122.997 121.223 0.379 0.000 2.525 295 L HA 0.022 4.332 4.340 -0.050 0.000 0.278 295 L C -1.207 175.797 176.870 0.224 0.000 1.218 295 L CA -1.032 53.977 54.840 0.282 0.000 0.878 295 L CB 0.006 42.227 42.059 0.269 0.000 1.127 295 L HN -0.156 nan 8.230 nan 0.000 0.492 296 P HA -0.246 nan 4.420 nan 0.000 0.217 296 P C 1.349 178.655 177.300 0.010 0.000 1.151 296 P CA 1.140 64.275 63.100 0.057 0.000 0.849 296 P CB -0.008 31.704 31.700 0.020 0.000 0.787 297 Q N -1.538 118.208 119.800 -0.090 0.000 2.291 297 Q HA -0.179 4.131 4.340 -0.050 0.000 0.206 297 Q C 1.730 177.574 176.000 -0.261 0.000 0.976 297 Q CA 1.456 57.125 55.803 -0.225 0.000 0.875 297 Q CB -1.448 27.074 28.738 -0.360 0.000 0.927 297 Q HN 0.419 nan 8.270 nan 0.000 0.450 298 W N 1.424 122.692 121.300 -0.053 0.000 2.425 298 W HA -0.072 4.518 4.660 -0.118 0.000 0.277 298 W C 3.100 179.572 176.519 -0.079 0.000 1.231 298 W CA 1.625 58.921 57.345 -0.081 0.000 1.248 298 W CB -0.217 29.236 29.460 -0.012 0.000 1.117 298 W HN 0.331 nan 8.180 nan 0.000 0.568 299 R N 0.377 120.964 120.500 0.145 0.000 2.117 299 R HA -0.181 4.130 4.340 -0.050 0.000 0.243 299 R C 1.719 178.044 176.300 0.041 0.000 1.143 299 R CA 2.137 58.284 56.100 0.079 0.000 0.968 299 R CB -2.210 28.121 30.300 0.051 0.000 0.863 299 R HN 0.349 nan 8.270 nan 0.000 0.444 300 T N -2.709 111.849 114.554 0.007 0.000 3.206 300 T HA 0.494 4.815 4.350 -0.050 0.000 0.253 300 T C 0.345 175.043 174.700 -0.003 0.000 1.042 300 T CA -0.223 61.872 62.100 -0.008 0.000 0.931 300 T CB -0.499 68.347 68.868 -0.036 0.000 1.029 300 T HN 0.343 nan 8.240 nan 0.000 0.564 301 I N 2.458 123.038 120.570 0.016 0.000 2.474 301 I HA 0.381 4.521 4.170 -0.050 0.000 0.294 301 I C 0.585 176.728 176.117 0.044 0.000 1.005 301 I CA -0.927 60.393 61.300 0.033 0.000 1.113 301 I CB 2.152 40.165 38.000 0.021 0.000 1.289 301 I HN 0.236 nan 8.210 nan 0.000 0.436 302 S N 3.043 118.792 115.700 0.081 0.000 2.569 302 S HA 0.037 4.477 4.470 -0.050 0.000 0.274 302 S C 0.621 175.209 174.600 -0.020 0.000 1.353 302 S CA -0.395 57.854 58.200 0.082 0.000 1.023 302 S CB 0.671 64.002 63.200 0.218 0.000 0.876 302 S HN 0.607 nan 8.310 nan 0.000 0.540 303 D N 0.788 121.183 120.400 -0.009 0.000 2.219 303 D HA -0.083 4.527 4.640 -0.050 0.000 0.205 303 D C 1.281 177.552 176.300 -0.048 0.000 0.970 303 D CA 0.923 54.887 54.000 -0.059 0.000 0.851 303 D CB -0.289 40.502 40.800 -0.015 0.000 0.943 303 D HN 0.618 nan 8.370 nan 0.000 0.488 304 D N 0.971 121.398 120.400 0.045 0.000 2.104 304 D HA -0.146 4.465 4.640 -0.050 0.000 0.194 304 D C 2.038 178.234 176.300 -0.175 0.000 0.994 304 D CA 1.234 55.315 54.000 0.135 0.000 0.830 304 D CB 0.030 41.065 40.800 0.391 0.000 0.959 304 D HN 0.130 nan 8.370 nan 0.000 0.452 305 A N 1.333 123.808 122.820 -0.576 0.000 1.902 305 A HA -0.198 4.092 4.320 -0.050 0.000 0.217 305 A C 2.115 179.327 177.584 -0.620 0.000 1.181 305 A CA 1.428 52.802 52.037 -1.106 0.000 0.623 305 A CB -0.378 17.991 19.000 -1.052 0.000 0.818 305 A HN 0.122 nan 8.150 nan 0.000 0.443 306 K N -0.552 119.548 120.400 -0.500 0.000 2.063 306 K HA -0.211 4.079 4.320 -0.050 0.000 0.208 306 K C 1.853 178.319 176.600 -0.223 0.000 1.048 306 K CA 1.687 57.615 56.287 -0.597 0.000 0.928 306 K CB -0.257 31.745 32.500 -0.830 0.000 0.713 306 K HN 0.634 nan 8.250 nan 0.000 0.442 307 D N 0.646 120.962 120.400 -0.141 0.000 2.092 307 D HA -0.199 4.411 4.640 -0.050 0.000 0.193 307 D C 1.839 178.127 176.300 -0.021 0.000 0.994 307 D CA 0.883 54.888 54.000 0.007 0.000 0.828 307 D CB -0.025 40.848 40.800 0.122 0.000 0.963 307 D HN -0.020 nan 8.370 nan 0.000 0.450 308 L N 0.640 121.706 121.223 -0.263 0.000 1.963 308 L HA -0.195 4.115 4.340 -0.050 0.000 0.220 308 L C 2.270 179.038 176.870 -0.171 0.000 1.076 308 L CA 1.787 56.361 54.840 -0.443 0.000 0.772 308 L CB -0.974 40.633 42.059 -0.754 0.000 0.892 308 L HN 0.294 nan 8.230 nan 0.000 0.435 309 I N -0.802 119.685 120.570 -0.138 0.000 2.113 309 I HA -0.397 3.743 4.170 -0.050 0.000 0.242 309 I C 2.712 178.841 176.117 0.020 0.000 1.064 309 I CA 1.738 63.024 61.300 -0.024 0.000 1.320 309 I CB -0.407 37.661 38.000 0.114 0.000 1.028 309 I HN 0.284 nan 8.210 nan 0.000 0.406 310 R N 0.646 121.239 120.500 0.154 0.000 2.103 310 R HA -0.224 4.086 4.340 -0.050 0.000 0.242 310 R C 2.270 178.639 176.300 0.116 0.000 1.142 310 R CA 1.660 57.880 56.100 0.200 0.000 0.960 310 R CB -0.273 30.155 30.300 0.212 0.000 0.858 310 R HN 0.401 nan 8.270 nan 0.000 0.439 311 K N -0.305 120.137 120.400 0.071 0.000 2.211 311 K HA -0.063 4.227 4.320 -0.050 0.000 0.203 311 K C 1.997 178.624 176.600 0.045 0.000 1.050 311 K CA 1.212 57.541 56.287 0.069 0.000 0.945 311 K CB 0.058 32.600 32.500 0.070 0.000 0.732 311 K HN 0.195 nan 8.250 nan 0.000 0.451 312 M N 0.096 119.688 119.600 -0.014 0.000 2.394 312 M HA 0.010 4.461 4.480 -0.050 0.000 0.266 312 M C 1.085 177.321 176.300 -0.106 0.000 1.098 312 M CA 0.959 56.233 55.300 -0.043 0.000 1.149 312 M CB 0.309 32.864 32.600 -0.075 0.000 1.369 312 M HN -0.002 nan 8.290 nan 0.000 0.450 313 L N 0.536 121.620 121.223 -0.232 0.000 2.851 313 L HA 0.163 4.473 4.340 -0.050 0.000 0.237 313 L C -0.087 176.833 176.870 0.083 0.000 1.257 313 L CA -0.310 54.213 54.840 -0.529 0.000 1.061 313 L CB -0.786 40.699 42.059 -0.958 0.000 1.372 313 L HN 0.037 nan 8.230 nan 0.000 0.493 314 T N -0.197 114.502 114.554 0.242 0.000 2.814 314 T HA 0.016 4.337 4.350 -0.050 0.000 0.297 314 T C 0.899 175.884 174.700 0.476 0.000 0.956 314 T CA -0.135 62.171 62.100 0.343 0.000 1.123 314 T CB 0.959 69.972 68.868 0.242 0.000 0.902 314 T HN 0.136 nan 8.240 nan 0.000 0.528 315 F N 2.989 123.116 119.950 0.294 0.000 2.065 315 F HA -0.135 4.358 4.527 -0.058 0.000 0.298 315 F C 1.600 177.368 175.800 -0.054 0.000 1.112 315 F CA 1.478 59.540 58.000 0.104 0.000 1.212 315 F CB 0.069 39.025 39.000 -0.073 0.000 0.975 315 F HN 0.599 nan 8.300 nan 0.000 0.476 316 H N 1.069 120.285 119.070 0.244 0.000 2.742 316 H HA 0.106 4.634 4.556 -0.047 0.000 0.302 316 H C -1.575 173.779 175.328 0.043 0.000 1.069 316 H CA -1.497 54.613 56.048 0.104 0.000 1.446 316 H CB 0.753 30.598 29.762 0.138 0.000 1.462 316 H HN 0.055 nan 8.280 nan 0.000 0.499 317 P HA -0.176 nan 4.420 nan 0.000 0.216 317 P C 1.601 178.942 177.300 0.069 0.000 1.150 317 P CA 1.609 64.733 63.100 0.041 0.000 0.837 317 P CB 0.273 31.956 31.700 -0.028 0.000 0.786 318 S N -1.214 114.534 115.700 0.080 0.000 2.453 318 S HA -0.038 4.402 4.470 -0.050 0.000 0.231 318 S C 1.666 176.304 174.600 0.063 0.000 1.005 318 S CA 0.842 59.073 58.200 0.052 0.000 0.949 318 S CB -1.341 61.875 63.200 0.027 0.000 0.774 318 S HN 0.114 nan 8.310 nan 0.000 0.510 319 L N 0.015 121.301 121.223 0.106 0.000 2.554 319 L HA 0.328 4.638 4.340 -0.050 0.000 0.225 319 L C 1.471 178.410 176.870 0.115 0.000 1.104 319 L CA -0.182 54.723 54.840 0.108 0.000 0.866 319 L CB -0.159 41.987 42.059 0.145 0.000 1.047 319 L HN 0.164 nan 8.230 nan 0.000 0.468 320 R N 2.230 122.803 120.500 0.121 0.000 2.438 320 R HA 0.274 4.585 4.340 -0.050 0.000 0.287 320 R C 0.200 176.547 176.300 0.078 0.000 1.077 320 R CA -0.436 55.736 56.100 0.118 0.000 1.034 320 R CB 0.706 31.090 30.300 0.141 0.000 0.993 320 R HN 0.113 nan 8.270 nan 0.000 0.459 321 I N 0.696 121.304 120.570 0.063 0.000 2.993 321 I HA 0.127 4.267 4.170 -0.050 0.000 0.286 321 I C 0.601 176.732 176.117 0.024 0.000 1.215 321 I CA -0.580 60.742 61.300 0.036 0.000 1.393 321 I CB 0.718 38.732 38.000 0.024 0.000 1.371 321 I HN 0.617 nan 8.210 nan 0.000 0.602 322 T N 2.018 116.582 114.554 0.017 0.000 2.788 322 T HA 0.491 4.811 4.350 -0.050 0.000 0.280 322 T C 1.161 175.853 174.700 -0.013 0.000 0.984 322 T CA -0.255 61.861 62.100 0.027 0.000 0.972 322 T CB 1.418 70.307 68.868 0.035 0.000 1.039 322 T HN 0.837 nan 8.240 nan 0.000 0.530 323 A N 0.724 123.561 122.820 0.030 0.000 1.933 323 A HA -0.021 4.269 4.320 -0.050 0.000 0.218 323 A C 2.495 180.028 177.584 -0.086 0.000 1.175 323 A CA 2.092 54.092 52.037 -0.061 0.000 0.628 323 A CB -1.794 17.197 19.000 -0.015 0.000 0.814 323 A HN 0.915 nan 8.150 nan 0.000 0.444 324 T N 0.020 114.568 114.554 -0.011 0.000 2.720 324 T HA -0.188 4.132 4.350 -0.050 0.000 0.268 324 T C 2.046 176.741 174.700 -0.010 0.000 1.037 324 T CA 1.843 63.947 62.100 0.006 0.000 1.144 324 T CB -0.249 68.635 68.868 0.026 0.000 0.864 324 T HN 0.644 nan 8.240 nan 0.000 0.444 325 Q N -0.319 119.468 119.800 -0.022 0.000 2.167 325 Q HA -0.058 4.252 4.340 -0.050 0.000 0.202 325 Q C 2.689 178.671 176.000 -0.031 0.000 0.970 325 Q CA 1.038 56.837 55.803 -0.006 0.000 0.855 325 Q CB -0.354 28.388 28.738 0.008 0.000 0.911 325 Q HN 0.527 nan 8.270 nan 0.000 0.438 326 C N 0.348 119.530 119.300 -0.196 0.000 2.413 326 C HA -0.155 4.275 4.460 -0.050 0.000 0.277 326 C C 2.562 177.401 174.990 -0.252 0.000 1.228 326 C CA 0.600 59.329 59.018 -0.482 0.000 1.731 326 C CB -0.952 26.024 27.740 -1.274 0.000 2.042 326 C HN 0.517 nan 8.230 nan 0.000 0.468 327 L N 1.145 122.288 121.223 -0.132 0.000 2.131 327 L HA -0.100 4.210 4.340 -0.050 0.000 0.210 327 L C 2.072 179.050 176.870 0.181 0.000 1.092 327 L CA 1.900 56.848 54.840 0.179 0.000 0.759 327 L CB -0.664 41.489 42.059 0.156 0.000 0.903 327 L HN 0.381 nan 8.230 nan 0.000 0.435 328 E N -1.704 118.565 120.200 0.115 0.000 2.489 328 E HA -0.058 4.262 4.350 -0.050 0.000 0.193 328 E C 0.148 176.824 176.600 0.127 0.000 1.057 328 E CA -0.209 56.252 56.400 0.101 0.000 0.866 328 E CB -0.112 29.621 29.700 0.055 0.000 0.916 328 E HN 0.436 nan 8.360 nan 0.000 0.500 329 H N 1.057 120.192 119.070 0.108 0.000 2.928 329 H HA -0.008 4.520 4.556 -0.045 0.000 0.338 329 H C -1.801 173.633 175.328 0.175 0.000 1.047 329 H CA -1.311 54.823 56.048 0.143 0.000 1.435 329 H CB 1.272 31.149 29.762 0.191 0.000 1.428 329 H HN -0.107 nan 8.280 nan 0.000 0.590 330 P HA -0.167 nan 4.420 nan 0.000 0.217 330 P C 1.363 178.814 177.300 0.252 0.000 1.148 330 P CA 1.246 64.364 63.100 0.030 0.000 0.828 330 P CB -0.159 31.488 31.700 -0.089 0.000 0.783 331 W N 0.216 121.741 121.300 0.375 0.000 2.338 331 W HA -0.189 4.445 4.660 -0.042 0.000 0.304 331 W C 1.808 178.512 176.519 0.307 0.000 1.212 331 W CA 1.332 58.890 57.345 0.355 0.000 1.264 331 W CB -0.652 29.036 29.460 0.379 0.000 1.142 331 W HN -0.212 nan 8.180 nan 0.000 0.512 332 I N 0.680 121.506 120.570 0.426 0.000 2.113 332 I HA -0.335 3.805 4.170 -0.050 0.000 0.238 332 I C 2.371 178.508 176.117 0.034 0.000 1.070 332 I CA 1.805 63.208 61.300 0.172 0.000 1.332 332 I CB -1.763 36.435 38.000 0.329 0.000 1.044 332 I HN 0.200 nan 8.210 nan 0.000 0.402 333 Q N 0.543 120.387 119.800 0.074 0.000 2.133 333 Q HA -0.302 4.009 4.340 -0.050 0.000 0.208 333 Q C 2.240 178.194 176.000 -0.076 0.000 0.991 333 Q CA 2.138 57.944 55.803 0.005 0.000 0.867 333 Q CB -0.383 28.364 28.738 0.015 0.000 0.911 333 Q HN 0.472 nan 8.270 nan 0.000 0.417 334 K N 0.303 120.622 120.400 -0.136 0.000 2.009 334 K HA -0.180 4.110 4.320 -0.050 0.000 0.210 334 K C 1.360 177.708 176.600 -0.421 0.000 1.049 334 K CA 1.488 57.588 56.287 -0.313 0.000 0.929 334 K CB -0.053 32.182 32.500 -0.441 0.000 0.714 334 K HN 0.193 nan 8.250 nan 0.000 0.440 335 Y N -0.736 119.397 120.300 -0.279 0.000 2.466 335 Y HA 0.246 4.768 4.550 -0.047 0.000 0.272 335 Y C 0.984 176.695 175.900 -0.315 0.000 1.169 335 Y CA 0.511 58.416 58.100 -0.326 0.000 1.285 335 Y CB 0.694 38.837 38.460 -0.529 0.000 1.078 335 Y HN 0.118 nan 8.280 nan 0.000 0.523 336 S N -0.615 115.020 115.700 -0.107 0.000 2.139 336 S HA 0.383 4.824 4.470 -0.050 0.000 0.183 336 S C 0.658 175.218 174.600 -0.067 0.000 1.473 336 S CA -0.412 57.727 58.200 -0.101 0.000 1.263 336 S CB -0.169 62.970 63.200 -0.102 0.000 1.170 336 S HN 0.029 nan 8.310 nan 0.000 0.430 337 S N 1.709 117.373 115.700 -0.061 0.000 2.679 337 S HA 0.114 4.555 4.470 -0.050 0.000 0.233 337 S C 0.291 174.873 174.600 -0.030 0.000 0.951 337 S CA -0.332 57.840 58.200 -0.048 0.000 0.973 337 S CB -0.215 62.951 63.200 -0.056 0.000 0.778 337 S HN 0.791 nan 8.310 nan 0.000 0.477 338 E N 1.812 121.995 120.200 -0.028 0.000 2.653 338 E HA 0.052 4.372 4.350 -0.050 0.000 0.264 338 E C 0.158 176.747 176.600 -0.018 0.000 0.949 338 E CA 0.495 56.885 56.400 -0.017 0.000 0.953 338 E CB 0.297 29.984 29.700 -0.022 0.000 0.925 338 E HN 0.024 nan 8.360 nan 0.000 0.475 339 T N 2.655 117.207 114.554 -0.004 0.000 2.942 339 T HA 0.318 4.638 4.350 -0.050 0.000 0.327 339 T C -2.762 171.949 174.700 0.019 0.000 1.360 339 T CA -1.823 60.278 62.100 0.002 0.000 1.055 339 T CB 1.377 70.248 68.868 0.004 0.000 1.261 339 T HN 0.097 nan 8.240 nan 0.000 0.485 340 P HA 0.265 nan 4.420 nan 0.000 0.268 340 P C -0.367 176.969 177.300 0.060 0.000 1.204 340 P CA 0.008 63.140 63.100 0.055 0.000 0.768 340 P CB 0.455 32.205 31.700 0.083 0.000 0.842 341 T N -0.872 113.719 114.554 0.062 0.000 2.841 341 T HA 0.450 4.771 4.350 -0.050 0.000 0.276 341 T C 1.256 176.000 174.700 0.073 0.000 1.003 341 T CA -0.784 61.351 62.100 0.058 0.000 0.995 341 T CB 0.550 69.444 68.868 0.043 0.000 1.260 341 T HN 0.110 nan 8.240 nan 0.000 0.581 342 I N 1.233 121.838 120.570 0.059 0.000 2.286 342 I HA -0.179 3.961 4.170 -0.050 0.000 0.248 342 I C 2.890 179.046 176.117 0.066 0.000 1.115 342 I CA 1.792 63.129 61.300 0.062 0.000 1.392 342 I CB -0.404 37.621 38.000 0.041 0.000 1.065 342 I HN 0.873 nan 8.210 nan 0.000 0.418 343 S N -0.274 115.458 115.700 0.054 0.000 2.442 343 S HA -0.179 4.261 4.470 -0.050 0.000 0.236 343 S C 1.406 176.041 174.600 0.059 0.000 1.007 343 S CA 1.150 59.380 58.200 0.050 0.000 0.965 343 S CB -0.349 62.874 63.200 0.039 0.000 0.773 343 S HN 0.418 nan 8.310 nan 0.000 0.504 344 D N 0.750 121.192 120.400 0.071 0.000 2.348 344 D HA 0.139 4.750 4.640 -0.050 0.000 0.211 344 D C 1.548 177.906 176.300 0.097 0.000 0.998 344 D CA 0.063 54.107 54.000 0.074 0.000 0.873 344 D CB -0.079 40.764 40.800 0.072 0.000 0.925 344 D HN 0.261 nan 8.370 nan 0.000 0.524 345 L N 1.250 122.556 121.223 0.138 0.000 2.043 345 L HA -0.124 4.186 4.340 -0.050 0.000 0.212 345 L C -0.608 176.365 176.870 0.172 0.000 1.075 345 L CA 1.965 56.940 54.840 0.225 0.000 0.752 345 L CB -1.734 40.448 42.059 0.205 0.000 0.891 345 L HN 0.040 nan 8.230 nan 0.000 0.432 346 P HA -0.062 nan 4.420 nan 0.000 0.216 346 P C 1.764 179.084 177.300 0.034 0.000 1.153 346 P CA 2.042 65.184 63.100 0.070 0.000 0.848 346 P CB -0.016 31.715 31.700 0.052 0.000 0.787 347 S N -0.859 114.854 115.700 0.023 0.000 2.414 347 S HA -0.070 4.370 4.470 -0.050 0.000 0.227 347 S C 1.850 176.418 174.600 -0.053 0.000 1.022 347 S CA 0.953 59.151 58.200 -0.002 0.000 0.958 347 S CB -1.190 62.023 63.200 0.021 0.000 0.797 347 S HN -0.078 nan 8.310 nan 0.000 0.493 348 L N 1.437 122.607 121.223 -0.087 0.000 2.056 348 L HA 0.012 4.322 4.340 -0.050 0.000 0.207 348 L C 2.308 178.882 176.870 -0.494 0.000 1.078 348 L CA 1.887 56.555 54.840 -0.287 0.000 0.749 348 L CB -0.781 41.094 42.059 -0.306 0.000 0.901 348 L HN 0.514 nan 8.230 nan 0.000 0.433 349 E N -1.369 118.658 120.200 -0.289 0.000 2.058 349 E HA -0.232 4.088 4.350 -0.050 0.000 0.194 349 E C 2.416 178.952 176.600 -0.108 0.000 0.997 349 E CA 1.516 57.845 56.400 -0.119 0.000 0.801 349 E CB -0.198 29.580 29.700 0.131 0.000 0.746 349 E HN 0.438 nan 8.360 nan 0.000 0.450 350 S N -0.475 115.176 115.700 -0.081 0.000 2.359 350 S HA -0.252 4.188 4.470 -0.050 0.000 0.222 350 S C 2.100 176.628 174.600 -0.120 0.000 1.038 350 S CA 1.729 59.885 58.200 -0.072 0.000 1.051 350 S CB -0.620 62.549 63.200 -0.052 0.000 0.944 350 S HN 0.439 nan 8.310 nan 0.000 0.433 351 A N 1.128 123.855 122.820 -0.155 0.000 1.917 351 A HA -0.128 4.162 4.320 -0.050 0.000 0.219 351 A C 2.311 179.761 177.584 -0.223 0.000 1.182 351 A CA 2.041 53.952 52.037 -0.210 0.000 0.633 351 A CB -0.753 18.146 19.000 -0.168 0.000 0.819 351 A HN 0.664 nan 8.150 nan 0.000 0.448 352 M N -1.093 118.360 119.600 -0.244 0.000 2.175 352 M HA -0.107 4.343 4.480 -0.050 0.000 0.264 352 M C 2.213 178.427 176.300 -0.144 0.000 1.063 352 M CA 1.859 57.013 55.300 -0.244 0.000 1.119 352 M CB -0.408 31.982 32.600 -0.351 0.000 1.377 352 M HN 0.439 nan 8.290 nan 0.000 0.415 353 T N 0.293 114.788 114.554 -0.100 0.000 2.777 353 T HA -0.090 4.231 4.350 -0.050 0.000 0.266 353 T C 1.372 176.046 174.700 -0.044 0.000 1.040 353 T CA 1.628 63.700 62.100 -0.046 0.000 1.141 353 T CB -0.519 68.335 68.868 -0.024 0.000 0.868 353 T HN 0.472 nan 8.240 nan 0.000 0.444 354 N N 0.680 119.336 118.700 -0.072 0.000 2.188 354 N HA 0.054 4.765 4.740 -0.050 0.000 0.184 354 N C 1.782 177.265 175.510 -0.045 0.000 1.018 354 N CA 0.786 53.799 53.050 -0.062 0.000 0.858 354 N CB -0.222 38.201 38.487 -0.107 0.000 0.989 354 N HN 0.307 nan 8.380 nan 0.000 0.426 355 I N 0.764 121.271 120.570 -0.104 0.000 2.202 355 I HA -0.250 3.891 4.170 -0.050 0.000 0.242 355 I C 2.606 178.744 176.117 0.034 0.000 1.091 355 I CA 0.921 62.177 61.300 -0.073 0.000 1.368 355 I CB -0.164 37.751 38.000 -0.140 0.000 1.058 355 I HN 0.122 nan 8.210 nan 0.000 0.410 356 R N 0.688 121.185 120.500 -0.005 0.000 2.083 356 R HA -0.261 4.049 4.340 -0.050 0.000 0.237 356 R C 2.401 178.726 176.300 0.042 0.000 1.137 356 R CA 1.889 58.001 56.100 0.020 0.000 0.951 356 R CB -0.303 30.000 30.300 0.006 0.000 0.851 356 R HN 0.382 nan 8.270 nan 0.000 0.434 357 Q N -0.537 119.288 119.800 0.042 0.000 2.084 357 Q HA -0.213 4.098 4.340 -0.050 0.000 0.202 357 Q C 1.910 177.947 176.000 0.062 0.000 0.978 357 Q CA 1.719 57.547 55.803 0.041 0.000 0.844 357 Q CB -0.167 28.591 28.738 0.034 0.000 0.898 357 Q HN 0.399 nan 8.270 nan 0.000 0.426 358 F N 1.900 121.818 119.950 -0.053 0.000 2.095 358 F HA -0.297 4.201 4.527 -0.049 0.000 0.298 358 F C 2.542 178.313 175.800 -0.048 0.000 1.104 358 F CA 2.320 60.287 58.000 -0.055 0.000 1.232 358 F CB -0.349 38.609 39.000 -0.070 0.000 0.987 358 F HN 0.232 nan 8.300 nan 0.000 0.475 359 Q N 0.488 120.362 119.800 0.123 0.000 2.226 359 Q HA -0.127 4.183 4.340 -0.050 0.000 0.204 359 Q C 1.866 177.824 176.000 -0.070 0.000 0.975 359 Q CA 1.664 57.483 55.803 0.026 0.000 0.866 359 Q CB -0.644 28.145 28.738 0.085 0.000 0.915 359 Q HN 0.380 nan 8.270 nan 0.000 0.440 360 A N 0.015 122.799 122.820 -0.060 0.000 2.119 360 A HA 0.015 4.306 4.320 -0.050 0.000 0.216 360 A C 0.544 178.060 177.584 -0.114 0.000 1.152 360 A CA 0.290 52.288 52.037 -0.065 0.000 0.708 360 A CB -0.141 18.840 19.000 -0.032 0.000 0.805 360 A HN 0.472 nan 8.150 nan 0.000 0.460 361 E N 0.402 120.485 120.200 -0.195 0.000 2.390 361 E HA 0.324 4.645 4.350 -0.050 0.000 0.261 361 E C 0.279 176.721 176.600 -0.264 0.000 1.076 361 E CA -0.233 56.021 56.400 -0.244 0.000 0.905 361 E CB 0.580 30.068 29.700 -0.353 0.000 0.984 361 E HN 0.450 nan 8.360 nan 0.000 0.427 362 K N 1.485 121.742 120.400 -0.239 0.000 2.138 362 K HA 0.253 4.544 4.320 -0.050 0.000 0.251 362 K C 1.044 177.479 176.600 -0.276 0.000 1.015 362 K CA 0.308 56.468 56.287 -0.213 0.000 0.917 362 K CB 0.693 33.099 32.500 -0.155 0.000 1.021 362 K HN 0.304 nan 8.250 nan 0.000 0.485 363 K N 1.795 122.073 120.400 -0.203 0.000 2.059 363 K HA -0.180 4.110 4.320 -0.050 0.000 0.212 363 K C 2.597 179.060 176.600 -0.229 0.000 1.050 363 K CA 3.099 59.274 56.287 -0.186 0.000 0.927 363 K CB -1.938 30.498 32.500 -0.107 0.000 0.714 363 K HN 0.707 nan 8.250 nan 0.000 0.447 364 L N 0.220 121.292 121.223 -0.251 0.000 2.042 364 L HA 0.314 4.624 4.340 -0.050 0.000 0.210 364 L C 3.041 179.549 176.870 -0.604 0.000 1.076 364 L CA 2.992 57.651 54.840 -0.301 0.000 0.749 364 L CB -1.920 40.013 42.059 -0.211 0.000 0.893 364 L HN 0.779 nan 8.230 nan 0.000 0.432 365 A N -1.272 121.012 122.820 -0.892 0.000 1.858 365 A HA -0.275 4.016 4.320 -0.050 0.000 0.216 365 A C 2.260 179.501 177.584 -0.571 0.000 1.190 365 A CA 1.587 52.885 52.037 -1.231 0.000 0.617 365 A CB -0.711 17.740 19.000 -0.914 0.000 0.827 365 A HN 0.751 nan 8.150 nan 0.000 0.443 366 Q N -0.507 118.999 119.800 -0.491 0.000 2.096 366 Q HA -0.216 4.094 4.340 -0.050 0.000 0.208 366 Q C 2.371 178.346 176.000 -0.042 0.000 0.993 366 Q CA 1.811 57.367 55.803 -0.412 0.000 0.862 366 Q CB -0.473 27.923 28.738 -0.571 0.000 0.915 366 Q HN 0.697 nan 8.270 nan 0.000 0.416 367 A N 0.801 123.582 122.820 -0.064 0.000 1.898 367 A HA -0.085 4.205 4.320 -0.050 0.000 0.216 367 A C 2.271 179.942 177.584 0.144 0.000 1.181 367 A CA 1.546 53.620 52.037 0.061 0.000 0.620 367 A CB -0.746 18.267 19.000 0.021 0.000 0.819 367 A HN 0.410 nan 8.150 nan 0.000 0.442 368 A N -0.285 122.586 122.820 0.086 0.000 1.929 368 A HA 0.053 4.343 4.320 -0.050 0.000 0.216 368 A C 2.137 179.904 177.584 0.306 0.000 1.176 368 A CA 1.319 53.497 52.037 0.235 0.000 0.628 368 A CB -0.550 18.628 19.000 0.297 0.000 0.816 368 A HN 0.457 nan 8.150 nan 0.000 0.444 369 L N -0.940 120.414 121.223 0.220 0.000 2.046 369 L HA -0.159 4.151 4.340 -0.050 0.000 0.208 369 L C 2.547 179.568 176.870 0.251 0.000 1.077 369 L CA 1.164 56.153 54.840 0.247 0.000 0.747 369 L CB -0.580 41.633 42.059 0.258 0.000 0.896 369 L HN 0.478 nan 8.230 nan 0.000 0.432 370 L N -0.859 120.528 121.223 0.273 0.000 2.017 370 L HA -0.265 4.045 4.340 -0.050 0.000 0.208 370 L C 2.526 179.521 176.870 0.209 0.000 1.073 370 L CA 1.761 56.728 54.840 0.212 0.000 0.745 370 L CB -0.752 41.442 42.059 0.224 0.000 0.894 370 L HN 0.179 nan 8.230 nan 0.000 0.432 371 Y N -0.512 119.890 120.300 0.170 0.000 2.128 371 Y HA -0.329 4.192 4.550 -0.049 0.000 0.284 371 Y C 2.559 178.570 175.900 0.185 0.000 1.154 371 Y CA 2.462 60.676 58.100 0.190 0.000 1.149 371 Y CB -0.235 38.376 38.460 0.251 0.000 0.976 371 Y HN 0.296 nan 8.280 nan 0.000 0.505 372 M N 0.045 119.840 119.600 0.325 0.000 2.067 372 M HA -0.158 4.292 4.480 -0.050 0.000 0.260 372 M C 2.421 178.773 176.300 0.086 0.000 1.069 372 M CA 2.159 57.590 55.300 0.218 0.000 1.117 372 M CB -0.539 32.232 32.600 0.285 0.000 1.334 372 M HN 0.366 nan 8.290 nan 0.000 0.407 373 A N -0.632 122.241 122.820 0.088 0.000 1.917 373 A HA -0.212 4.078 4.320 -0.050 0.000 0.219 373 A C 2.212 179.819 177.584 0.038 0.000 1.182 373 A CA 2.455 54.517 52.037 0.041 0.000 0.633 373 A CB -1.231 17.771 19.000 0.003 0.000 0.819 373 A HN 0.684 nan 8.150 nan 0.000 0.448 374 S N -1.274 114.443 115.700 0.028 0.000 2.470 374 S HA 0.058 4.499 4.470 -0.050 0.000 0.225 374 S C 1.642 176.324 174.600 0.137 0.000 1.006 374 S CA 0.767 59.005 58.200 0.064 0.000 0.934 374 S CB -0.001 63.224 63.200 0.041 0.000 0.778 374 S HN 0.524 nan 8.310 nan 0.000 0.517 375 K N 0.767 121.159 120.400 -0.014 0.000 2.284 375 K HA 0.350 4.640 4.320 -0.050 0.000 0.198 375 K C 1.281 177.851 176.600 -0.050 0.000 1.048 375 K CA 0.433 56.712 56.287 -0.012 0.000 0.987 375 K CB 0.018 32.308 32.500 -0.350 0.000 0.800 375 K HN 0.404 nan 8.250 nan 0.000 0.486 376 L N 1.079 122.301 121.223 -0.002 0.000 2.966 376 L HA 0.081 4.391 4.340 -0.050 0.000 0.262 376 L C 0.809 177.703 176.870 0.040 0.000 1.165 376 L CA -0.120 54.722 54.840 0.003 0.000 0.978 376 L CB 0.697 42.773 42.059 0.029 0.000 1.337 376 L HN 0.065 nan 8.230 nan 0.000 0.563 377 T N -1.771 112.824 114.554 0.069 0.000 2.816 377 T HA 0.422 4.742 4.350 -0.050 0.000 0.282 377 T C 0.386 175.131 174.700 0.075 0.000 0.993 377 T CA -0.350 61.788 62.100 0.063 0.000 0.994 377 T CB 1.612 70.512 68.868 0.054 0.000 1.025 377 T HN 0.137 nan 8.240 nan 0.000 0.529 378 T N -1.159 113.424 114.554 0.049 0.000 2.950 378 T HA 0.506 4.826 4.350 -0.050 0.000 0.288 378 T C 1.337 176.076 174.700 0.064 0.000 1.035 378 T CA -1.130 60.989 62.100 0.032 0.000 1.028 378 T CB 0.980 69.839 68.868 -0.015 0.000 1.109 378 T HN 0.477 nan 8.240 nan 0.000 0.514 379 L N 0.219 121.480 121.223 0.063 0.000 2.131 379 L HA -0.046 4.264 4.340 -0.050 0.000 0.210 379 L C 2.606 179.514 176.870 0.064 0.000 1.092 379 L CA 1.357 56.248 54.840 0.086 0.000 0.759 379 L CB -0.370 41.742 42.059 0.088 0.000 0.903 379 L HN 0.799 nan 8.230 nan 0.000 0.435 380 D N 0.168 120.590 120.400 0.037 0.000 2.178 380 D HA -0.172 4.438 4.640 -0.050 0.000 0.202 380 D C 1.845 178.164 176.300 0.031 0.000 0.974 380 D CA 1.047 55.065 54.000 0.029 0.000 0.841 380 D CB 0.240 41.048 40.800 0.013 0.000 0.953 380 D HN 0.425 nan 8.370 nan 0.000 0.478 381 E N -0.833 119.385 120.200 0.030 0.000 2.358 381 E HA -0.052 4.269 4.350 -0.050 0.000 0.195 381 E C 1.519 178.135 176.600 0.028 0.000 1.010 381 E CA 0.865 57.279 56.400 0.023 0.000 0.856 381 E CB 0.271 29.981 29.700 0.017 0.000 0.795 381 E HN 0.276 nan 8.360 nan 0.000 0.504 382 T N -2.346 112.241 114.554 0.054 0.000 3.054 382 T HA 0.195 4.515 4.350 -0.050 0.000 0.255 382 T C 1.380 176.140 174.700 0.100 0.000 1.035 382 T CA -0.356 61.785 62.100 0.069 0.000 0.941 382 T CB 0.243 69.184 68.868 0.123 0.000 1.026 382 T HN -0.071 nan 8.240 nan 0.000 0.533 383 K N 0.894 121.341 120.400 0.079 0.000 2.103 383 K HA -0.038 4.252 4.320 -0.050 0.000 0.204 383 K C 3.063 179.710 176.600 0.079 0.000 1.052 383 K CA 1.411 57.745 56.287 0.079 0.000 0.945 383 K CB -0.367 32.167 32.500 0.057 0.000 0.722 383 K HN 0.563 nan 8.250 nan 0.000 0.443 384 Q N 1.427 121.266 119.800 0.065 0.000 2.079 384 Q HA -0.058 4.252 4.340 -0.050 0.000 0.200 384 Q C 2.055 178.116 176.000 0.101 0.000 0.974 384 Q CA 1.329 57.172 55.803 0.066 0.000 0.840 384 Q CB -0.932 27.833 28.738 0.044 0.000 0.898 384 Q HN 0.317 nan 8.270 nan 0.000 0.430 385 L N 0.728 122.019 121.223 0.113 0.000 2.201 385 L HA -0.116 4.194 4.340 -0.050 0.000 0.212 385 L C 2.625 179.670 176.870 0.292 0.000 1.105 385 L CA 1.650 56.614 54.840 0.206 0.000 0.775 385 L CB -0.299 41.832 42.059 0.119 0.000 0.913 385 L HN 0.447 nan 8.230 nan 0.000 0.440 386 T N -1.351 113.338 114.554 0.224 0.000 2.857 386 T HA -0.203 4.117 4.350 -0.050 0.000 0.266 386 T C 1.725 176.550 174.700 0.208 0.000 1.048 386 T CA 1.181 63.435 62.100 0.257 0.000 1.139 386 T CB -0.034 68.951 68.868 0.194 0.000 0.874 386 T HN 0.368 nan 8.240 nan 0.000 0.455 387 E N 0.745 121.030 120.200 0.141 0.000 2.077 387 E HA -0.099 4.221 4.350 -0.050 0.000 0.193 387 E C 2.038 178.694 176.600 0.093 0.000 0.989 387 E CA 0.884 57.342 56.400 0.097 0.000 0.800 387 E CB -0.245 29.497 29.700 0.070 0.000 0.746 387 E HN 0.454 nan 8.360 nan 0.000 0.452 388 I N 0.311 120.953 120.570 0.120 0.000 2.226 388 I HA -0.234 3.906 4.170 -0.050 0.000 0.245 388 I C 2.145 178.268 176.117 0.011 0.000 1.100 388 I CA 0.963 62.317 61.300 0.090 0.000 1.374 388 I CB -0.288 37.807 38.000 0.158 0.000 1.057 388 I HN 0.198 nan 8.210 nan 0.000 0.413 389 F N 1.774 121.619 119.950 -0.175 0.000 2.091 389 F HA -0.278 4.219 4.527 -0.051 0.000 0.299 389 F C 2.686 178.346 175.800 -0.233 0.000 1.103 389 F CA 1.759 59.512 58.000 -0.411 0.000 1.228 389 F CB -0.267 38.556 39.000 -0.296 0.000 0.984 389 F HN -0.130 nan 8.300 nan 0.000 0.477 390 R N 0.185 120.706 120.500 0.035 0.000 2.091 390 R HA -0.179 4.131 4.340 -0.050 0.000 0.238 390 R C 2.140 178.377 176.300 -0.105 0.000 1.136 390 R CA 1.940 58.012 56.100 -0.046 0.000 0.959 390 R CB -0.393 29.918 30.300 0.018 0.000 0.856 390 R HN 0.289 nan 8.270 nan 0.000 0.437 391 K N 0.322 120.678 120.400 -0.073 0.000 2.288 391 K HA -0.025 4.265 4.320 -0.050 0.000 0.201 391 K C 1.852 178.395 176.600 -0.096 0.000 1.048 391 K CA 0.777 57.028 56.287 -0.060 0.000 0.956 391 K CB 0.122 32.612 32.500 -0.017 0.000 0.746 391 K HN 0.160 nan 8.250 nan 0.000 0.461 392 L N 0.341 121.458 121.223 -0.176 0.000 2.375 392 L HA -0.012 4.298 4.340 -0.050 0.000 0.215 392 L C 0.689 177.408 176.870 -0.250 0.000 1.108 392 L CA 0.242 54.960 54.840 -0.204 0.000 0.830 392 L CB 0.045 41.935 42.059 -0.283 0.000 0.959 392 L HN 0.069 nan 8.230 nan 0.000 0.457 393 D N -0.031 120.172 120.400 -0.329 0.000 2.558 393 D HA 0.014 4.624 4.640 -0.050 0.000 0.221 393 D C 1.202 177.401 176.300 -0.169 0.000 1.143 393 D CA 0.090 53.893 54.000 -0.329 0.000 1.010 393 D CB 0.583 41.106 40.800 -0.463 0.000 1.068 393 D HN 0.021 nan 8.370 nan 0.000 0.511 394 T N 1.063 115.546 114.554 -0.119 0.000 2.759 394 T HA -0.203 4.118 4.350 -0.050 0.000 0.269 394 T C 1.457 176.131 174.700 -0.044 0.000 1.042 394 T CA 1.320 63.380 62.100 -0.066 0.000 1.140 394 T CB -0.195 68.647 68.868 -0.043 0.000 0.864 394 T HN 0.464 nan 8.240 nan 0.000 0.455 395 N N 1.128 119.805 118.700 -0.037 0.000 2.322 395 N HA 0.002 4.712 4.740 -0.050 0.000 0.194 395 N C 0.139 175.658 175.510 0.016 0.000 1.126 395 N CA 0.017 53.065 53.050 -0.003 0.000 0.845 395 N CB -0.592 37.901 38.487 0.009 0.000 0.976 395 N HN 0.233 nan 8.380 nan 0.000 0.475 396 N N 0.241 118.935 118.700 -0.010 0.000 2.828 396 N HA -0.173 4.537 4.740 -0.050 0.000 0.248 396 N C -0.885 174.670 175.510 0.074 0.000 1.044 396 N CA 1.616 54.675 53.050 0.015 0.000 0.851 396 N CB -1.604 36.906 38.487 0.039 0.000 1.136 396 N HN 0.771 nan 8.380 nan 0.000 0.572 397 D N -0.447 120.002 120.400 0.083 0.000 2.411 397 D HA 0.365 4.976 4.640 -0.050 0.000 0.251 397 D C 1.377 177.794 176.300 0.194 0.000 1.201 397 D CA 0.349 54.455 54.000 0.176 0.000 0.996 397 D CB -0.009 40.884 40.800 0.156 0.000 1.101 397 D HN 0.034 nan 8.370 nan 0.000 0.504 398 G N -0.752 108.263 108.800 0.360 0.000 3.379 398 G HA2 0.373 4.303 3.960 -0.050 0.000 0.253 398 G HA3 0.373 4.303 3.960 -0.050 0.000 0.253 398 G C 0.070 175.046 174.900 0.126 0.000 1.262 398 G CA -0.241 44.838 45.100 -0.034 0.000 0.959 398 G HN 0.381 nan 8.290 nan 0.000 0.524 399 M N -0.496 119.152 119.600 0.080 0.000 2.569 399 M HA 0.419 4.869 4.480 -0.050 0.000 0.279 399 M C -1.124 175.094 176.300 -0.136 0.000 1.253 399 M CA -0.652 54.712 55.300 0.107 0.000 0.867 399 M CB 2.305 35.029 32.600 0.207 0.000 1.727 399 M HN -0.274 nan 8.290 nan 0.000 0.467 400 L N 2.152 123.301 121.223 -0.124 0.000 2.257 400 L HA 0.414 4.725 4.340 -0.050 0.000 0.290 400 L C -0.595 176.257 176.870 -0.031 0.000 1.044 400 L CA -0.711 54.024 54.840 -0.174 0.000 0.810 400 L CB 0.508 42.424 42.059 -0.238 0.000 1.193 400 L HN 0.709 nan 8.230 nan 0.000 0.425 401 D N 1.905 122.289 120.400 -0.027 0.000 2.451 401 D HA 0.133 4.743 4.640 -0.050 0.000 0.259 401 D C 1.079 177.393 176.300 0.023 0.000 1.201 401 D CA -0.770 53.240 54.000 0.017 0.000 1.028 401 D CB 0.859 41.673 40.800 0.024 0.000 1.095 401 D HN 0.212 nan 8.370 nan 0.000 0.539 402 R N 0.004 120.528 120.500 0.041 0.000 2.096 402 R HA -0.176 4.134 4.340 -0.050 0.000 0.240 402 R C 0.793 177.125 176.300 0.053 0.000 1.139 402 R CA 1.753 57.884 56.100 0.052 0.000 0.952 402 R CB -0.738 29.595 30.300 0.054 0.000 0.854 402 R HN 0.581 nan 8.270 nan 0.000 0.436 403 D N 0.422 120.847 120.400 0.042 0.000 2.144 403 D HA -0.117 4.494 4.640 -0.050 0.000 0.200 403 D C 1.839 178.163 176.300 0.040 0.000 0.978 403 D CA 0.966 54.993 54.000 0.044 0.000 0.833 403 D CB -0.118 40.700 40.800 0.029 0.000 0.961 403 D HN 0.441 nan 8.370 nan 0.000 0.470 404 E N -0.044 120.164 120.200 0.013 0.000 2.110 404 E HA -0.145 4.175 4.350 -0.050 0.000 0.193 404 E C 1.994 178.598 176.600 0.007 0.000 0.988 404 E CA 0.377 56.768 56.400 -0.014 0.000 0.804 404 E CB 0.056 29.713 29.700 -0.072 0.000 0.745 404 E HN 0.090 nan 8.360 nan 0.000 0.458 405 L N -0.088 121.153 121.223 0.029 0.000 2.072 405 L HA -0.148 4.162 4.340 -0.050 0.000 0.205 405 L C 2.187 179.138 176.870 0.136 0.000 1.079 405 L CA 1.062 55.940 54.840 0.063 0.000 0.752 405 L CB -0.310 41.790 42.059 0.068 0.000 0.906 405 L HN 0.015 nan 8.230 nan 0.000 0.436 406 V N -0.525 119.477 119.914 0.148 0.000 2.261 406 V HA -0.322 3.768 4.120 -0.050 0.000 0.246 406 V C 2.648 178.912 176.094 0.283 0.000 1.047 406 V CA 1.850 64.277 62.300 0.211 0.000 1.015 406 V CB -0.577 31.353 31.823 0.178 0.000 0.642 406 V HN 0.406 nan 8.190 nan 0.000 0.446 407 R N -0.001 120.618 120.500 0.197 0.000 2.091 407 R HA -0.154 4.156 4.340 -0.050 0.000 0.238 407 R C 2.461 178.879 176.300 0.197 0.000 1.136 407 R CA 1.599 57.805 56.100 0.177 0.000 0.959 407 R CB -0.969 29.379 30.300 0.079 0.000 0.856 407 R HN 0.622 nan 8.270 nan 0.000 0.437 408 G N 0.039 108.932 108.800 0.155 0.000 2.459 408 G HA2 -0.324 3.606 3.960 -0.050 0.000 0.217 408 G HA3 -0.324 3.606 3.960 -0.050 0.000 0.217 408 G C 1.313 176.369 174.900 0.261 0.000 1.183 408 G CA 0.705 45.893 45.100 0.147 0.000 0.776 408 G HN 0.411 nan 8.290 nan 0.000 0.552 409 Y N 0.386 120.755 120.300 0.114 0.000 2.165 409 Y HA -0.270 4.250 4.550 -0.050 0.000 0.286 409 Y C 2.949 178.919 175.900 0.117 0.000 1.155 409 Y CA 1.793 59.968 58.100 0.126 0.000 1.164 409 Y CB -0.016 38.460 38.460 0.028 0.000 0.978 409 Y HN 0.375 nan 8.280 nan 0.000 0.513 410 H N -0.969 118.236 119.070 0.226 0.000 2.353 410 H HA -0.185 4.342 4.556 -0.050 0.000 0.300 410 H C 2.115 177.505 175.328 0.103 0.000 1.090 410 H CA 1.722 57.822 56.048 0.086 0.000 1.327 410 H CB 0.031 29.816 29.762 0.037 0.000 1.383 410 H HN 0.250 nan 8.280 nan 0.000 0.508 411 E N 0.306 120.666 120.200 0.267 0.000 2.072 411 E HA -0.166 4.155 4.350 -0.050 0.000 0.191 411 E C 1.877 178.607 176.600 0.216 0.000 0.985 411 E CA 0.890 57.404 56.400 0.190 0.000 0.801 411 E CB -0.415 29.379 29.700 0.157 0.000 0.750 411 E HN 0.399 nan 8.360 nan 0.000 0.452 412 F N 0.484 120.508 119.950 0.123 0.000 2.095 412 F HA -0.221 4.276 4.527 -0.050 0.000 0.298 412 F C 1.868 177.731 175.800 0.105 0.000 1.104 412 F CA 1.573 59.640 58.000 0.112 0.000 1.232 412 F CB -0.395 38.684 39.000 0.132 0.000 0.987 412 F HN 0.053 nan 8.300 nan 0.000 0.475 413 M N 0.202 119.749 119.600 -0.090 0.000 2.067 413 M HA -0.180 4.271 4.480 -0.050 0.000 0.260 413 M C 2.418 178.631 176.300 -0.144 0.000 1.069 413 M CA 1.670 56.835 55.300 -0.224 0.000 1.117 413 M CB -1.578 30.958 32.600 -0.107 0.000 1.334 413 M HN 0.198 nan 8.290 nan 0.000 0.407 414 R N 0.541 121.023 120.500 -0.029 0.000 2.112 414 R HA -0.177 4.133 4.340 -0.050 0.000 0.242 414 R C 2.241 178.524 176.300 -0.029 0.000 1.137 414 R CA 1.633 57.727 56.100 -0.010 0.000 0.944 414 R CB -0.464 29.855 30.300 0.031 0.000 0.857 414 R HN 0.339 nan 8.270 nan 0.000 0.435 415 L N 0.539 121.752 121.223 -0.018 0.000 2.127 415 L HA -0.185 4.125 4.340 -0.050 0.000 0.211 415 L C 2.633 179.472 176.870 -0.050 0.000 1.089 415 L CA 1.564 56.400 54.840 -0.007 0.000 0.757 415 L CB -0.304 41.786 42.059 0.051 0.000 0.899 415 L HN 0.255 nan 8.230 nan 0.000 0.434 416 K N -0.041 120.275 120.400 -0.140 0.000 2.365 416 K HA 0.008 4.298 4.320 -0.050 0.000 0.197 416 K C 1.077 177.611 176.600 -0.110 0.000 1.042 416 K CA 0.767 56.953 56.287 -0.169 0.000 0.987 416 K CB 0.262 32.535 32.500 -0.378 0.000 0.779 416 K HN 0.289 nan 8.250 nan 0.000 0.484 417 G N 0.586 109.333 108.800 -0.089 0.000 2.130 417 G HA2 -0.172 3.758 3.960 -0.050 0.000 0.216 417 G HA3 -0.172 3.758 3.960 -0.050 0.000 0.216 417 G C -0.431 174.432 174.900 -0.062 0.000 0.999 417 G CA 0.074 45.139 45.100 -0.058 0.000 0.686 417 G HN 0.138 nan 8.290 nan 0.000 0.515 418 V N 0.597 120.460 119.914 -0.085 0.000 2.459 418 V HA 0.531 4.622 4.120 -0.050 0.000 0.295 418 V C -0.118 175.940 176.094 -0.059 0.000 1.029 418 V CA -0.980 61.273 62.300 -0.078 0.000 0.874 418 V CB 1.940 33.697 31.823 -0.110 0.000 0.985 418 V HN 0.300 nan 8.190 nan 0.000 0.438 419 D N 2.849 123.223 120.400 -0.042 0.000 2.325 419 D HA 0.104 4.714 4.640 -0.050 0.000 0.251 419 D C 1.478 177.755 176.300 -0.039 0.000 1.196 419 D CA 0.467 54.450 54.000 -0.027 0.000 0.866 419 D CB 1.677 42.465 40.800 -0.019 0.000 1.101 419 D HN 0.665 nan 8.370 nan 0.000 0.476 420 S N 3.932 119.613 115.700 -0.032 0.000 2.407 420 S HA -0.269 4.171 4.470 -0.050 0.000 0.235 420 S C 1.393 175.953 174.600 -0.066 0.000 1.036 420 S CA 0.943 59.093 58.200 -0.084 0.000 1.013 420 S CB -0.170 63.018 63.200 -0.020 0.000 0.820 420 S HN 0.513 nan 8.310 nan 0.000 0.476 421 N N 2.524 121.211 118.700 -0.022 0.000 2.223 421 N HA -0.052 4.658 4.740 -0.050 0.000 0.185 421 N C 2.212 177.707 175.510 -0.026 0.000 1.016 421 N CA 1.431 54.471 53.050 -0.018 0.000 0.863 421 N CB -1.148 37.335 38.487 -0.006 0.000 0.983 421 N HN 0.768 nan 8.380 nan 0.000 0.429 422 S N 1.140 116.822 115.700 -0.030 0.000 2.440 422 S HA -0.054 4.386 4.470 -0.050 0.000 0.240 422 S C 2.069 176.652 174.600 -0.029 0.000 1.014 422 S CA 0.810 58.994 58.200 -0.026 0.000 0.980 422 S CB -0.511 62.673 63.200 -0.027 0.000 0.775 422 S HN 0.165 nan 8.310 nan 0.000 0.499 423 L N 0.018 121.213 121.223 -0.047 0.000 2.201 423 L HA -0.065 4.245 4.340 -0.050 0.000 0.212 423 L C 2.095 178.949 176.870 -0.026 0.000 1.105 423 L CA 0.506 55.318 54.840 -0.046 0.000 0.775 423 L CB -0.370 41.629 42.059 -0.099 0.000 0.913 423 L HN 0.360 nan 8.230 nan 0.000 0.440 424 I N -0.084 120.472 120.570 -0.023 0.000 2.179 424 I HA -0.240 3.900 4.170 -0.050 0.000 0.242 424 I C 2.039 178.153 176.117 -0.005 0.000 1.088 424 I CA 1.527 62.820 61.300 -0.011 0.000 1.357 424 I CB -0.840 37.155 38.000 -0.008 0.000 1.051 424 I HN 0.345 nan 8.210 nan 0.000 0.409 429 S N -1.036 114.668 115.700 0.007 0.000 2.570 429 S HA 0.803 5.243 4.470 -0.050 0.000 0.270 429 S C -0.015 174.576 174.600 -0.014 0.000 1.149 429 S CA -0.056 58.147 58.200 0.004 0.000 0.837 429 S CB 1.605 64.815 63.200 0.017 0.000 1.124 429 S HN 1.125 nan 8.310 nan 0.000 0.465 430 T N -0.391 114.152 114.554 -0.018 0.000 2.802 430 T HA 0.382 4.702 4.350 -0.050 0.000 0.305 430 T C 1.529 176.179 174.700 -0.083 0.000 1.053 430 T CA -0.626 61.444 62.100 -0.050 0.000 1.058 430 T CB -0.195 68.663 68.868 -0.015 0.000 0.988 430 T HN 0.575 nan 8.240 nan 0.000 0.539 431 I N 0.668 121.113 120.570 -0.208 0.000 2.194 431 I HA -0.211 3.930 4.170 -0.050 0.000 0.246 431 I C 2.695 178.791 176.117 -0.035 0.000 1.093 431 I CA 1.719 62.840 61.300 -0.298 0.000 1.355 431 I CB -0.433 37.141 38.000 -0.710 0.000 1.046 431 I HN 0.738 nan 8.210 nan 0.000 0.413 432 E N 0.882 121.088 120.200 0.010 0.000 2.031 432 E HA -0.225 4.095 4.350 -0.050 0.000 0.193 432 E C 1.819 178.454 176.600 0.057 0.000 0.994 432 E CA 1.491 57.929 56.400 0.062 0.000 0.800 432 E CB -0.254 29.488 29.700 0.069 0.000 0.752 432 E HN 0.391 nan 8.360 nan 0.000 0.447 433 D N 0.415 120.840 120.400 0.041 0.000 2.133 433 D HA -0.196 4.414 4.640 -0.050 0.000 0.195 433 D C 1.953 178.289 176.300 0.059 0.000 0.997 433 D CA 1.154 55.179 54.000 0.043 0.000 0.840 433 D CB -0.279 40.539 40.800 0.030 0.000 0.947 433 D HN 0.268 nan 8.370 nan 0.000 0.452 434 Q N -0.408 119.436 119.800 0.073 0.000 2.079 434 Q HA -0.090 4.221 4.340 -0.050 0.000 0.200 434 Q C 2.237 178.313 176.000 0.127 0.000 0.974 434 Q CA 0.628 56.499 55.803 0.113 0.000 0.840 434 Q CB 0.116 28.962 28.738 0.181 0.000 0.898 434 Q HN 0.285 nan 8.270 nan 0.000 0.430 435 I N 1.167 121.821 120.570 0.139 0.000 2.315 435 I HA -0.214 3.927 4.170 -0.050 0.000 0.248 435 I C 1.583 177.756 176.117 0.093 0.000 1.117 435 I CA 1.239 62.617 61.300 0.129 0.000 1.404 435 I CB -1.010 37.077 38.000 0.146 0.000 1.071 435 I HN 0.186 nan 8.210 nan 0.000 0.419 436 D N 0.674 121.122 120.400 0.080 0.000 2.178 436 D HA -0.135 4.475 4.640 -0.050 0.000 0.201 436 D C 2.329 178.665 176.300 0.060 0.000 0.980 436 D CA 1.695 55.734 54.000 0.065 0.000 0.842 436 D CB 0.075 40.908 40.800 0.055 0.000 0.948 436 D HN 0.370 nan 8.370 nan 0.000 0.472 437 S N -0.386 115.351 115.700 0.062 0.000 2.478 437 S HA -0.024 4.416 4.470 -0.050 0.000 0.222 437 S C 1.860 176.496 174.600 0.061 0.000 1.008 437 S CA -0.058 58.175 58.200 0.054 0.000 0.928 437 S CB -0.006 63.223 63.200 0.048 0.000 0.781 437 S HN 0.099 nan 8.310 nan 0.000 0.518 438 L N 1.234 122.501 121.223 0.073 0.000 2.131 438 L HA 0.216 4.526 4.340 -0.050 0.000 0.206 438 L C 2.412 179.334 176.870 0.088 0.000 1.087 438 L CA 1.454 56.343 54.840 0.082 0.000 0.767 438 L CB -0.695 41.414 42.059 0.085 0.000 0.917 438 L HN 0.213 nan 8.230 nan 0.000 0.441 439 M N -0.033 119.616 119.600 0.082 0.000 2.082 439 M HA -0.161 4.290 4.480 -0.050 0.000 0.258 439 M C -0.059 176.291 176.300 0.084 0.000 1.069 439 M CA 2.056 57.406 55.300 0.082 0.000 1.102 439 M CB -2.450 30.194 32.600 0.074 0.000 1.336 439 M HN 0.151 nan 8.290 nan 0.000 0.404 440 P HA -0.079 nan 4.420 nan 0.000 0.218 440 P C 1.833 179.181 177.300 0.080 0.000 1.149 440 P CA 1.104 64.244 63.100 0.068 0.000 0.817 440 P CB -0.248 31.483 31.700 0.051 0.000 0.785 441 L N -1.764 119.513 121.223 0.090 0.000 2.072 441 L HA -0.084 4.227 4.340 -0.050 0.000 0.205 441 L C 2.404 179.396 176.870 0.202 0.000 1.079 441 L CA 1.207 56.115 54.840 0.115 0.000 0.752 441 L CB -0.852 41.267 42.059 0.101 0.000 0.906 441 L HN -0.056 nan 8.230 nan 0.000 0.436 442 L N -0.902 120.430 121.223 0.183 0.000 2.249 442 L HA 0.011 4.322 4.340 -0.050 0.000 0.207 442 L C 0.612 177.565 176.870 0.137 0.000 1.090 442 L CA 0.264 55.208 54.840 0.173 0.000 0.802 442 L CB -0.231 41.889 42.059 0.101 0.000 0.947 442 L HN 0.166 nan 8.230 nan 0.000 0.453 443 D N 0.477 120.952 120.400 0.124 0.000 2.508 443 D HA 0.052 4.663 4.640 -0.050 0.000 0.224 443 D C 0.990 177.359 176.300 0.115 0.000 1.171 443 D CA 0.129 54.199 54.000 0.116 0.000 1.006 443 D CB 0.860 41.722 40.800 0.103 0.000 1.073 443 D HN 0.013 nan 8.370 nan 0.000 0.513 444 M N 1.450 121.126 119.600 0.127 0.000 2.349 444 M HA -0.080 4.370 4.480 -0.050 0.000 0.266 444 M C 0.928 177.293 176.300 0.108 0.000 1.076 444 M CA 0.961 56.335 55.300 0.124 0.000 1.126 444 M CB 0.379 33.068 32.600 0.148 0.000 1.392 444 M HN 0.203 nan 8.290 nan 0.000 0.440 445 D N -1.504 118.964 120.400 0.112 0.000 2.349 445 D HA 0.139 4.749 4.640 -0.050 0.000 0.214 445 D C 1.190 177.545 176.300 0.093 0.000 1.063 445 D CA 0.711 54.774 54.000 0.105 0.000 0.847 445 D CB -0.643 40.229 40.800 0.120 0.000 0.933 445 D HN 0.368 nan 8.370 nan 0.000 0.513 446 G N 0.946 109.800 108.800 0.089 0.000 2.225 446 G HA2 -0.363 3.567 3.960 -0.050 0.000 0.267 446 G HA3 -0.363 3.567 3.960 -0.050 0.000 0.267 446 G C 1.042 175.989 174.900 0.079 0.000 1.024 446 G CA 0.942 46.089 45.100 0.077 0.000 0.784 446 G HN 0.663 nan 8.290 nan 0.000 0.507 447 S N -1.134 114.624 115.700 0.097 0.000 2.515 447 S HA 0.350 4.790 4.470 -0.050 0.000 0.231 447 S C 2.333 176.987 174.600 0.089 0.000 0.987 447 S CA 1.362 59.623 58.200 0.101 0.000 0.936 447 S CB 0.039 63.325 63.200 0.144 0.000 0.766 447 S HN 2.373 nan 8.310 nan 0.000 0.528 448 G N -0.390 108.461 108.800 0.085 0.000 2.195 448 G HA2 -0.201 3.730 3.960 -0.050 0.000 0.246 448 G HA3 -0.201 3.730 3.960 -0.050 0.000 0.246 448 G C 0.134 175.085 174.900 0.085 0.000 0.984 448 G CA 0.125 45.269 45.100 0.074 0.000 0.633 448 G HN 0.771 nan 8.290 nan 0.000 0.525 449 S N -0.315 115.451 115.700 0.109 0.000 2.595 449 S HA 0.727 5.167 4.470 -0.050 0.000 0.281 449 S C -0.492 174.193 174.600 0.142 0.000 1.117 449 S CA -0.725 57.547 58.200 0.120 0.000 0.873 449 S CB 1.601 64.889 63.200 0.147 0.000 1.108 449 S HN 0.317 nan 8.310 nan 0.000 0.477 450 I N 2.970 123.625 120.570 0.143 0.000 2.291 450 I HA 0.355 4.495 4.170 -0.050 0.000 0.292 450 I C 0.480 176.747 176.117 0.250 0.000 1.064 450 I CA -0.357 61.050 61.300 0.178 0.000 1.269 450 I CB -0.038 38.070 38.000 0.180 0.000 1.418 450 I HN 0.588 nan 8.210 nan 0.000 0.485 451 E N 3.511 123.857 120.200 0.244 0.000 2.342 451 E HA 0.069 4.390 4.350 -0.050 0.000 0.257 451 E C 0.731 177.483 176.600 0.253 0.000 1.150 451 E CA -0.281 56.287 56.400 0.280 0.000 0.926 451 E CB 0.640 30.482 29.700 0.237 0.000 1.074 451 E HN 0.407 nan 8.360 nan 0.000 0.449 452 Y N 1.432 121.723 120.300 -0.014 0.000 2.069 452 Y HA -0.336 4.185 4.550 -0.048 0.000 0.278 452 Y C 2.262 178.062 175.900 -0.166 0.000 1.175 452 Y CA 2.515 60.379 58.100 -0.393 0.000 1.134 452 Y CB -0.604 37.546 38.460 -0.517 0.000 0.965 452 Y HN 0.563 nan 8.280 nan 0.000 0.498 453 S N -0.777 114.880 115.700 -0.072 0.000 2.423 453 S HA -0.183 4.257 4.470 -0.050 0.000 0.231 453 S C 1.739 176.267 174.600 -0.120 0.000 1.014 453 S CA 1.335 59.460 58.200 -0.124 0.000 0.965 453 S CB -0.544 62.668 63.200 0.021 0.000 0.785 453 S HN 0.688 nan 8.310 nan 0.000 0.495 454 E N 0.208 120.390 120.200 -0.030 0.000 2.107 454 E HA -0.007 4.313 4.350 -0.050 0.000 0.191 454 E C 1.667 178.200 176.600 -0.112 0.000 0.982 454 E CA 1.059 57.436 56.400 -0.039 0.000 0.809 454 E CB -0.280 29.455 29.700 0.058 0.000 0.756 454 E HN 0.608 nan 8.360 nan 0.000 0.459 455 F N 1.299 121.145 119.950 -0.174 0.000 2.075 455 F HA -0.217 4.280 4.527 -0.049 0.000 0.297 455 F C 2.003 177.615 175.800 -0.313 0.000 1.113 455 F CA 1.102 58.994 58.000 -0.179 0.000 1.218 455 F CB -0.206 38.791 39.000 -0.003 0.000 0.984 455 F HN -0.081 nan 8.300 nan 0.000 0.472 456 I N 0.860 121.161 120.570 -0.449 0.000 2.127 456 I HA -0.281 3.859 4.170 -0.050 0.000 0.241 456 I C 2.696 178.561 176.117 -0.420 0.000 1.075 456 I CA 1.698 62.697 61.300 -0.502 0.000 1.334 456 I CB -1.355 36.334 38.000 -0.517 0.000 1.040 456 I HN 0.219 nan 8.210 nan 0.000 0.405 457 A N -0.310 122.306 122.820 -0.340 0.000 1.958 457 A HA -0.285 4.005 4.320 -0.050 0.000 0.221 457 A C 2.467 179.736 177.584 -0.525 0.000 1.178 457 A CA 2.711 54.567 52.037 -0.302 0.000 0.642 457 A CB -1.082 17.802 19.000 -0.193 0.000 0.816 457 A HN 0.572 nan 8.150 nan 0.000 0.453 458 S N -1.596 113.631 115.700 -0.789 0.000 2.478 458 S HA 0.437 4.878 4.470 -0.050 0.000 0.222 458 S C 1.615 175.865 174.600 -0.583 0.000 1.008 458 S CA 0.806 58.400 58.200 -1.011 0.000 0.928 458 S CB 0.015 62.578 63.200 -1.061 0.000 0.781 458 S HN 0.925 nan 8.310 nan 0.000 0.518 459 A N 0.262 122.697 122.820 -0.642 0.000 2.343 459 A HA 0.553 4.843 4.320 -0.050 0.000 0.223 459 A C 0.602 177.957 177.584 -0.382 0.000 1.214 459 A CA -0.444 51.238 52.037 -0.593 0.000 0.900 459 A CB -0.208 18.150 19.000 -1.071 0.000 0.942 459 A HN 0.519 nan 8.150 nan 0.000 0.507 460 I N 0.352 120.730 120.570 -0.319 0.000 2.823 460 I HA 0.118 4.258 4.170 -0.050 0.000 0.290 460 I C -0.138 175.908 176.117 -0.117 0.000 1.091 460 I CA -0.422 60.766 61.300 -0.186 0.000 1.365 460 I CB 0.789 38.700 38.000 -0.149 0.000 1.427 460 I HN 0.125 nan 8.210 nan 0.000 0.583 461 D N 5.108 125.465 120.400 -0.073 0.000 2.348 461 D HA 0.047 4.657 4.640 -0.050 0.000 0.259 461 D C 0.842 177.132 176.300 -0.017 0.000 1.296 461 D CA 0.318 54.296 54.000 -0.037 0.000 0.931 461 D CB 0.457 41.242 40.800 -0.026 0.000 1.067 461 D HN 0.390 nan 8.370 nan 0.000 0.503 462 R N 1.473 121.974 120.500 0.001 0.000 2.316 462 R HA -0.053 4.257 4.340 -0.050 0.000 0.202 462 R C 1.974 178.294 176.300 0.033 0.000 1.029 462 R CA 1.112 57.229 56.100 0.028 0.000 1.018 462 R CB -0.075 30.264 30.300 0.065 0.000 0.888 462 R HN 0.541 nan 8.270 nan 0.000 0.471 463 T N -1.010 113.556 114.554 0.020 0.000 2.881 463 T HA -0.115 4.206 4.350 -0.050 0.000 0.270 463 T C 1.761 176.474 174.700 0.021 0.000 1.068 463 T CA 0.825 62.935 62.100 0.018 0.000 1.131 463 T CB -0.181 68.693 68.868 0.010 0.000 0.871 463 T HN 0.068 nan 8.240 nan 0.000 0.479 464 I N 1.161 121.741 120.570 0.017 0.000 2.381 464 I HA -0.118 4.022 4.170 -0.050 0.000 0.255 464 I C 2.158 178.296 176.117 0.035 0.000 1.140 464 I CA 1.232 62.544 61.300 0.020 0.000 1.404 464 I CB -0.340 37.665 38.000 0.009 0.000 1.075 464 I HN 0.306 nan 8.210 nan 0.000 0.433 465 L N -0.738 120.513 121.223 0.047 0.000 2.492 465 L HA -0.041 4.270 4.340 -0.050 0.000 0.223 465 L C 1.534 178.450 176.870 0.077 0.000 1.132 465 L CA 0.425 55.308 54.840 0.072 0.000 0.850 465 L CB -0.202 41.912 42.059 0.091 0.000 0.966 465 L HN 0.212 nan 8.230 nan 0.000 0.454 466 L N -0.275 120.980 121.223 0.053 0.000 2.685 466 L HA 0.137 4.447 4.340 -0.050 0.000 0.233 466 L C 1.161 178.059 176.870 0.046 0.000 1.173 466 L CA -0.350 54.515 54.840 0.042 0.000 0.961 466 L CB -0.191 41.876 42.059 0.014 0.000 1.217 466 L HN 0.218 nan 8.230 nan 0.000 0.478 467 S N -0.862 114.873 115.700 0.057 0.000 2.579 467 S HA 0.099 4.539 4.470 -0.050 0.000 0.275 467 S C 1.233 175.887 174.600 0.090 0.000 1.345 467 S CA -0.448 57.787 58.200 0.057 0.000 1.031 467 S CB 1.432 64.660 63.200 0.048 0.000 0.892 467 S HN 0.292 nan 8.310 nan 0.000 0.529 468 R N 0.723 121.277 120.500 0.090 0.000 2.096 468 R HA -0.118 4.192 4.340 -0.050 0.000 0.235 468 R C 1.818 178.215 176.300 0.162 0.000 1.127 468 R CA 1.908 58.096 56.100 0.147 0.000 0.968 468 R CB -0.359 30.013 30.300 0.120 0.000 0.861 468 R HN 0.804 nan 8.270 nan 0.000 0.440 469 E N -0.326 119.928 120.200 0.090 0.000 2.072 469 E HA -0.137 4.184 4.350 -0.050 0.000 0.191 469 E C 2.028 178.675 176.600 0.079 0.000 0.985 469 E CA 1.180 57.612 56.400 0.054 0.000 0.801 469 E CB -0.008 29.706 29.700 0.023 0.000 0.750 469 E HN 0.227 nan 8.360 nan 0.000 0.452 470 R N -0.276 120.287 120.500 0.106 0.000 2.075 470 R HA 0.034 4.344 4.340 -0.050 0.000 0.232 470 R C 2.341 178.775 176.300 0.224 0.000 1.126 470 R CA 1.368 57.545 56.100 0.128 0.000 0.963 470 R CB -0.169 30.199 30.300 0.113 0.000 0.858 470 R HN 0.226 nan 8.270 nan 0.000 0.435 471 M N 0.132 119.909 119.600 0.295 0.000 2.159 471 M HA -0.165 4.285 4.480 -0.050 0.000 0.263 471 M C 1.780 178.462 176.300 0.637 0.000 1.063 471 M CA 1.690 57.294 55.300 0.506 0.000 1.110 471 M CB -0.288 32.569 32.600 0.429 0.000 1.374 471 M HN 0.169 nan 8.290 nan 0.000 0.411 472 E N 0.026 120.439 120.200 0.355 0.000 2.072 472 E HA -0.212 4.108 4.350 -0.050 0.000 0.191 472 E C 2.061 178.674 176.600 0.021 0.000 0.985 472 E CA 0.989 57.370 56.400 -0.032 0.000 0.801 472 E CB -0.121 29.456 29.700 -0.205 0.000 0.750 472 E HN 0.251 nan 8.360 nan 0.000 0.452 473 R N 1.367 121.897 120.500 0.050 0.000 2.075 473 R HA -0.071 4.239 4.340 -0.050 0.000 0.232 473 R C 1.984 178.305 176.300 0.035 0.000 1.126 473 R CA 1.681 57.777 56.100 -0.007 0.000 0.963 473 R CB -0.715 29.563 30.300 -0.036 0.000 0.858 473 R HN 0.134 nan 8.270 nan 0.000 0.435 474 A N 0.058 122.994 122.820 0.194 0.000 1.865 474 A HA -0.155 4.135 4.320 -0.050 0.000 0.217 474 A C 2.172 179.829 177.584 0.121 0.000 1.191 474 A CA 1.527 53.740 52.037 0.292 0.000 0.623 474 A CB -1.062 18.320 19.000 0.636 0.000 0.826 474 A HN 0.470 nan 8.150 nan 0.000 0.444 475 F N 0.700 120.547 119.950 -0.172 0.000 2.063 475 F HA -0.285 4.212 4.527 -0.050 0.000 0.298 475 F C 2.168 177.783 175.800 -0.308 0.000 1.105 475 F CA 2.604 60.235 58.000 -0.614 0.000 1.215 475 F CB -0.208 38.562 39.000 -0.383 0.000 0.972 475 F HN 0.145 nan 8.300 nan 0.000 0.483 476 K N -0.155 120.180 120.400 -0.108 0.000 2.209 476 K HA -0.129 4.161 4.320 -0.050 0.000 0.204 476 K C 2.055 178.502 176.600 -0.256 0.000 1.048 476 K CA 1.378 57.560 56.287 -0.174 0.000 0.940 476 K CB -0.352 32.079 32.500 -0.116 0.000 0.729 476 K HN 0.368 nan 8.250 nan 0.000 0.451 477 M N -1.348 118.062 119.600 -0.317 0.000 2.254 477 M HA -0.046 4.404 4.480 -0.050 0.000 0.265 477 M C 0.694 176.686 176.300 -0.513 0.000 1.066 477 M CA 1.267 56.311 55.300 -0.428 0.000 1.123 477 M CB 0.080 32.368 32.600 -0.520 0.000 1.388 477 M HN 0.034 nan 8.290 nan 0.000 0.425 478 F N -0.990 118.820 119.950 -0.232 0.000 2.746 478 F HA 0.083 4.581 4.527 -0.049 0.000 0.297 478 F C 0.773 176.373 175.800 -0.334 0.000 1.113 478 F CA -0.278 57.564 58.000 -0.263 0.000 1.367 478 F CB -0.335 38.498 39.000 -0.278 0.000 1.111 478 F HN -0.040 nan 8.300 nan 0.000 0.590 479 D N 0.447 120.664 120.400 -0.305 0.000 2.545 479 D HA 0.060 4.670 4.640 -0.050 0.000 0.227 479 D C 1.288 177.489 176.300 -0.165 0.000 1.150 479 D CA 0.233 54.040 54.000 -0.320 0.000 1.046 479 D CB 0.379 40.923 40.800 -0.426 0.000 1.098 479 D HN -0.142 nan 8.370 nan 0.000 0.502 480 K N 1.098 121.437 120.400 -0.103 0.000 2.044 480 K HA 0.049 4.339 4.320 -0.050 0.000 0.204 480 K C 1.057 177.625 176.600 -0.052 0.000 1.049 480 K CA 1.329 57.580 56.287 -0.060 0.000 0.945 480 K CB -0.813 31.672 32.500 -0.026 0.000 0.724 480 K HN 0.670 nan 8.250 nan 0.000 0.440 481 D N -0.398 119.971 120.400 -0.051 0.000 2.280 481 D HA 0.482 5.092 4.640 -0.050 0.000 0.243 481 D C 1.152 177.429 176.300 -0.038 0.000 1.129 481 D CA 0.078 54.057 54.000 -0.036 0.000 0.848 481 D CB 0.000 40.785 40.800 -0.025 0.000 1.107 481 D HN 0.338 nan 8.370 nan 0.000 0.471 482 G N 0.892 109.675 108.800 -0.028 0.000 3.284 482 G HA2 -0.089 3.841 3.960 -0.050 0.000 0.351 482 G HA3 -0.089 3.841 3.960 -0.050 0.000 0.351 482 G C 1.492 176.385 174.900 -0.012 0.000 1.232 482 G CA 2.567 47.657 45.100 -0.017 0.000 1.001 482 G HN 1.972 nan 8.290 nan 0.000 0.639 483 S N -0.840 114.864 115.700 0.007 0.000 2.661 483 S HA 0.649 5.089 4.470 -0.050 0.000 0.275 483 S C 0.972 175.650 174.600 0.130 0.000 1.075 483 S CA 1.161 59.395 58.200 0.056 0.000 1.251 483 S CB 0.686 63.918 63.200 0.053 0.000 1.167 483 S HN 2.179 nan 8.310 nan 0.000 0.648 484 G N 0.674 109.512 108.800 0.063 0.000 2.619 484 G HA2 0.564 4.495 3.960 -0.050 0.000 0.296 484 G HA3 0.564 4.495 3.960 -0.050 0.000 0.296 484 G C -1.463 173.405 174.900 -0.053 0.000 1.334 484 G CA -0.609 44.550 45.100 0.100 0.000 0.934 484 G HN 0.125 nan 8.290 nan 0.000 0.476 485 K N 0.602 120.951 120.400 -0.086 0.000 2.263 485 K HA 0.503 4.793 4.320 -0.050 0.000 0.282 485 K C 0.798 177.379 176.600 -0.030 0.000 1.089 485 K CA -0.291 55.920 56.287 -0.126 0.000 0.907 485 K CB 1.128 33.521 32.500 -0.179 0.000 1.148 485 K HN 0.618 nan 8.250 nan 0.000 0.470 486 I N 1.537 122.088 120.570 -0.031 0.000 2.752 486 I HA 0.055 4.196 4.170 -0.050 0.000 0.287 486 I C 1.744 177.854 176.117 -0.012 0.000 1.188 486 I CA 0.813 62.107 61.300 -0.011 0.000 1.427 486 I CB -0.562 37.431 38.000 -0.012 0.000 1.365 486 I HN 0.956 nan 8.210 nan 0.000 0.585 487 S N 2.257 117.957 115.700 -0.001 0.000 2.399 487 S HA -0.181 4.259 4.470 -0.050 0.000 0.231 487 S C 2.033 176.627 174.600 -0.010 0.000 1.022 487 S CA 2.191 60.389 58.200 -0.003 0.000 0.983 487 S CB -0.920 62.282 63.200 0.003 0.000 0.803 487 S HN 1.570 nan 8.310 nan 0.000 0.480 488 T N -1.127 113.421 114.554 -0.008 0.000 2.951 488 T HA -0.013 4.307 4.350 -0.050 0.000 0.268 488 T C 1.823 176.515 174.700 -0.013 0.000 1.073 488 T CA 1.539 63.634 62.100 -0.008 0.000 1.134 488 T CB -0.258 68.607 68.868 -0.004 0.000 0.884 488 T HN 0.389 nan 8.240 nan 0.000 0.479 489 K N 1.307 121.696 120.400 -0.018 0.000 1.980 489 K HA -0.052 4.238 4.320 -0.050 0.000 0.208 489 K C 2.599 179.174 176.600 -0.041 0.000 1.043 489 K CA 1.674 57.948 56.287 -0.022 0.000 0.938 489 K CB -1.140 31.345 32.500 -0.026 0.000 0.724 489 K HN 0.501 nan 8.250 nan 0.000 0.438 490 E N -0.292 119.869 120.200 -0.064 0.000 2.147 490 E HA -0.189 4.132 4.350 -0.050 0.000 0.199 490 E C 2.200 178.745 176.600 -0.092 0.000 1.005 490 E CA 1.747 58.080 56.400 -0.112 0.000 0.810 490 E CB -1.114 28.532 29.700 -0.090 0.000 0.736 490 E HN 0.578 nan 8.360 nan 0.000 0.460 491 L N -0.821 120.372 121.223 -0.050 0.000 2.027 491 L HA 0.232 4.542 4.340 -0.050 0.000 0.206 491 L C 2.860 179.713 176.870 -0.029 0.000 1.074 491 L CA 2.752 57.571 54.840 -0.035 0.000 0.745 491 L CB -2.069 39.979 42.059 -0.019 0.000 0.898 491 L HN 0.652 nan 8.230 nan 0.000 0.433 492 F N 0.354 120.292 119.950 -0.022 0.000 2.604 492 F HA 0.323 4.820 4.527 -0.050 0.000 0.298 492 F C 2.583 178.378 175.800 -0.009 0.000 1.131 492 F CA 2.025 60.020 58.000 -0.009 0.000 1.457 492 F CB -1.367 37.633 39.000 0.001 0.000 1.095 492 F HN 0.576 nan 8.300 nan 0.000 0.574 493 K N 0.091 120.469 120.400 -0.037 0.000 2.404 493 K HA 0.693 4.984 4.320 -0.050 0.000 0.194 493 K C 0.430 176.967 176.600 -0.103 0.000 1.023 493 K CA 0.937 57.192 56.287 -0.053 0.000 1.094 493 K CB -1.517 30.920 32.500 -0.105 0.000 0.841 493 K HN 1.301 nan 8.250 nan 0.000 0.523 509 S N 1.554 117.254 115.700 0.001 0.000 2.426 509 S HA -0.367 4.074 4.470 -0.050 0.000 0.253 509 S C 2.209 176.815 174.600 0.010 0.000 1.104 509 S CA 3.740 61.942 58.200 0.003 0.000 1.158 509 S CB -1.457 61.743 63.200 -0.000 0.000 1.043 509 S HN 0.576 nan 8.310 nan 0.000 0.443 510 I N 0.832 121.414 120.570 0.020 0.000 2.439 510 I HA 0.309 4.449 4.170 -0.050 0.000 0.251 510 I C 3.052 179.184 176.117 0.025 0.000 1.139 510 I CA 1.979 63.302 61.300 0.038 0.000 1.438 510 I CB -2.001 36.050 38.000 0.086 0.000 1.085 510 I HN 0.830 nan 8.210 nan 0.000 0.427 511 I N 1.071 121.652 120.570 0.018 0.000 2.264 511 I HA -0.102 4.038 4.170 -0.050 0.000 0.248 511 I C 2.651 178.772 176.117 0.006 0.000 1.111 511 I CA 3.169 64.475 61.300 0.010 0.000 1.382 511 I CB -1.931 36.072 38.000 0.006 0.000 1.060 511 I HN 0.708 nan 8.210 nan 0.000 0.418 512 E N -0.078 120.125 120.200 0.005 0.000 2.110 512 E HA -0.286 4.035 4.350 -0.050 0.000 0.193 512 E C 2.121 178.721 176.600 -0.001 0.000 0.988 512 E CA 1.661 58.062 56.400 0.003 0.000 0.804 512 E CB -0.772 28.929 29.700 0.002 0.000 0.745 512 E HN 0.939 nan 8.360 nan 0.000 0.458 513 Q N -0.093 119.705 119.800 -0.002 0.000 2.049 513 Q HA 0.089 4.399 4.340 -0.050 0.000 0.198 513 Q C 2.365 178.352 176.000 -0.021 0.000 0.971 513 Q CA 2.307 58.105 55.803 -0.009 0.000 0.833 513 Q CB -0.449 28.286 28.738 -0.005 0.000 0.896 513 Q HN 0.514 nan 8.270 nan 0.000 0.434 514 V N 0.498 120.396 119.914 -0.027 0.000 2.407 514 V HA -0.137 3.953 4.120 -0.050 0.000 0.248 514 V C 1.187 177.266 176.094 -0.024 0.000 1.055 514 V CA 2.095 64.365 62.300 -0.050 0.000 1.049 514 V CB -0.802 30.980 31.823 -0.067 0.000 0.662 514 V HN 0.392 nan 8.190 nan 0.000 0.455 515 D N 0.234 120.632 120.400 -0.004 0.000 2.498 515 D HA -0.004 4.606 4.640 -0.050 0.000 0.229 515 D C 1.057 177.356 176.300 -0.000 0.000 1.188 515 D CA 0.145 54.150 54.000 0.009 0.000 1.028 515 D CB -0.704 40.106 40.800 0.017 0.000 1.087 515 D HN 0.511 nan 8.370 nan 0.000 0.510 516 N N 2.504 121.200 118.700 -0.007 0.000 2.459 516 N HA -0.142 4.568 4.740 -0.050 0.000 0.181 516 N C 0.962 176.468 175.510 -0.007 0.000 1.046 516 N CA 0.402 53.444 53.050 -0.013 0.000 0.904 516 N CB 0.245 38.718 38.487 -0.023 0.000 0.964 516 N HN 0.431 nan 8.380 nan 0.000 0.444 517 N N 0.180 118.880 118.700 -0.001 0.000 2.356 517 N HA -0.048 4.662 4.740 -0.050 0.000 0.178 517 N C 0.421 175.933 175.510 0.004 0.000 1.075 517 N CA 1.204 54.255 53.050 0.001 0.000 0.889 517 N CB -0.255 38.234 38.487 0.004 0.000 0.999 517 N HN 0.040 nan 8.380 nan 0.000 0.464 518 K N 0.624 121.027 120.400 0.006 0.000 3.200 518 K HA -0.121 4.169 4.320 -0.050 0.000 0.272 518 K C 0.178 176.783 176.600 0.009 0.000 1.150 518 K CA 1.227 57.518 56.287 0.007 0.000 0.801 518 K CB -3.049 29.453 32.500 0.004 0.000 1.269 518 K HN 0.833 nan 8.250 nan 0.000 0.500 519 D N -1.184 119.225 120.400 0.014 0.000 2.427 519 D HA 0.356 4.967 4.640 -0.050 0.000 0.224 519 D C 1.469 177.780 176.300 0.017 0.000 1.157 519 D CA 0.988 54.998 54.000 0.015 0.000 0.828 519 D CB -0.296 40.515 40.800 0.018 0.000 0.974 519 D HN 1.580 nan 8.370 nan 0.000 0.498 520 G N 0.688 109.498 108.800 0.016 0.000 2.990 520 G HA2 -0.299 3.631 3.960 -0.050 0.000 0.225 520 G HA3 -0.299 3.631 3.960 -0.050 0.000 0.225 520 G C 0.266 175.179 174.900 0.022 0.000 1.304 520 G CA 0.218 45.328 45.100 0.016 0.000 0.816 520 G HN 0.461 nan 8.290 nan 0.000 0.528 521 E N -0.023 120.195 120.200 0.030 0.000 2.280 521 E HA 0.550 4.871 4.350 -0.050 0.000 0.264 521 E C -0.583 176.058 176.600 0.068 0.000 1.064 521 E CA -0.530 55.895 56.400 0.042 0.000 0.900 521 E CB 2.284 32.009 29.700 0.043 0.000 1.123 521 E HN 0.178 nan 8.360 nan 0.000 0.418 522 V N 3.206 123.179 119.914 0.098 0.000 2.334 522 V HA 0.060 4.150 4.120 -0.050 0.000 0.281 522 V C -0.181 176.082 176.094 0.281 0.000 1.016 522 V CA -0.696 61.700 62.300 0.160 0.000 0.832 522 V CB 0.902 32.827 31.823 0.170 0.000 0.999 522 V HN 0.668 nan 8.190 nan 0.000 0.439 523 D N 2.993 123.538 120.400 0.241 0.000 2.447 523 D HA 0.081 4.691 4.640 -0.050 0.000 0.265 523 D C 1.010 177.446 176.300 0.227 0.000 1.250 523 D CA -0.560 53.600 54.000 0.266 0.000 1.046 523 D CB 0.580 41.454 40.800 0.124 0.000 1.095 523 D HN 0.236 nan 8.370 nan 0.000 0.555 524 F N -0.091 119.635 119.950 -0.374 0.000 2.234 524 F HA -0.060 4.437 4.527 -0.050 0.000 0.299 524 F C 1.746 177.452 175.800 -0.157 0.000 1.087 524 F CA 1.224 58.813 58.000 -0.685 0.000 1.340 524 F CB -0.468 37.972 39.000 -0.932 0.000 1.031 524 F HN 0.318 nan 8.300 nan 0.000 0.500 525 N N 0.398 118.988 118.700 -0.182 0.000 2.166 525 N HA -0.183 4.527 4.740 -0.050 0.000 0.186 525 N C 1.643 177.056 175.510 -0.160 0.000 1.019 525 N CA 1.629 54.547 53.050 -0.220 0.000 0.856 525 N CB -0.087 38.337 38.487 -0.106 0.000 0.993 525 N HN 0.494 nan 8.380 nan 0.000 0.426 526 E N -0.260 119.911 120.200 -0.047 0.000 2.112 526 E HA -0.113 4.207 4.350 -0.050 0.000 0.190 526 E C 1.595 178.177 176.600 -0.031 0.000 0.979 526 E CA 0.446 56.829 56.400 -0.029 0.000 0.814 526 E CB -0.133 29.584 29.700 0.029 0.000 0.762 526 E HN 0.264 nan 8.360 nan 0.000 0.460 527 F N 1.139 121.041 119.950 -0.081 0.000 2.134 527 F HA -0.228 4.269 4.527 -0.050 0.000 0.299 527 F C 2.034 177.728 175.800 -0.177 0.000 1.097 527 F CA 1.058 59.040 58.000 -0.030 0.000 1.264 527 F CB -0.176 38.996 39.000 0.287 0.000 1.001 527 F HN -0.193 nan 8.300 nan 0.000 0.479 528 V N 0.112 119.857 119.914 -0.281 0.000 2.287 528 V HA -0.295 3.796 4.120 -0.050 0.000 0.248 528 V C 2.361 178.251 176.094 -0.340 0.000 1.053 528 V CA 2.260 64.321 62.300 -0.399 0.000 1.027 528 V CB -0.655 30.845 31.823 -0.538 0.000 0.646 528 V HN 0.260 nan 8.190 nan 0.000 0.447 529 E N -0.245 119.784 120.200 -0.285 0.000 2.072 529 E HA -0.222 4.099 4.350 -0.050 0.000 0.191 529 E C 2.146 178.559 176.600 -0.312 0.000 0.985 529 E CA 1.638 57.895 56.400 -0.239 0.000 0.801 529 E CB -0.409 29.187 29.700 -0.173 0.000 0.750 529 E HN 0.518 nan 8.360 nan 0.000 0.452 530 M N -0.487 118.866 119.600 -0.412 0.000 2.080 530 M HA -0.210 4.241 4.480 -0.050 0.000 0.260 530 M C 1.534 177.236 176.300 -0.997 0.000 1.068 530 M CA 1.396 56.291 55.300 -0.675 0.000 1.109 530 M CB -0.106 32.092 32.600 -0.671 0.000 1.342 530 M HN 0.205 nan 8.290 nan 0.000 0.405 531 L N 0.832 121.578 121.223 -0.794 0.000 2.046 531 L HA -0.212 4.098 4.340 -0.050 0.000 0.208 531 L C 2.459 179.171 176.870 -0.264 0.000 1.077 531 L CA 1.899 56.412 54.840 -0.544 0.000 0.747 531 L CB -1.114 40.689 42.059 -0.427 0.000 0.896 531 L HN 0.436 nan 8.230 nan 0.000 0.432 532 Q N -0.979 118.676 119.800 -0.242 0.000 2.084 532 Q HA -0.200 4.110 4.340 -0.050 0.000 0.202 532 Q C 1.999 177.949 176.000 -0.083 0.000 0.978 532 Q CA 1.745 57.472 55.803 -0.126 0.000 0.844 532 Q CB -0.241 28.423 28.738 -0.123 0.000 0.898 532 Q HN 0.634 nan 8.270 nan 0.000 0.426 533 N N -0.342 118.275 118.700 -0.138 0.000 2.166 533 N HA -0.147 4.563 4.740 -0.050 0.000 0.186 533 N C 1.348 176.939 175.510 0.136 0.000 1.019 533 N CA 0.779 53.804 53.050 -0.041 0.000 0.856 533 N CB -0.019 38.414 38.487 -0.090 0.000 0.993 533 N HN 0.101 nan 8.380 nan 0.000 0.426 534 F N 0.692 120.592 119.950 -0.083 0.000 2.146 534 F HA -0.054 4.444 4.527 -0.050 0.000 0.298 534 F C 2.226 177.996 175.800 -0.051 0.000 1.096 534 F CA 0.518 58.474 58.000 -0.074 0.000 1.275 534 F CB -0.991 37.962 39.000 -0.078 0.000 1.008 534 F HN -0.136 nan 8.300 nan 0.000 0.480 535 V N 0.120 120.125 119.914 0.152 0.000 2.667 535 V HA -0.219 3.871 4.120 -0.050 0.000 0.252 535 V C 2.743 178.866 176.094 0.049 0.000 1.065 535 V CA 1.752 64.101 62.300 0.082 0.000 1.083 535 V CB -1.417 30.439 31.823 0.054 0.000 0.692 535 V HN 0.324 nan 8.190 nan 0.000 0.468 536 R N 0.186 120.712 120.500 0.042 0.000 2.083 536 R HA -0.083 4.228 4.340 -0.050 0.000 0.237 536 R C 1.294 177.604 176.300 0.017 0.000 1.137 536 R CA 2.108 58.220 56.100 0.020 0.000 0.951 536 R CB -0.554 29.752 30.300 0.009 0.000 0.851 536 R HN 0.657 nan 8.270 nan 0.000 0.434 537 N N 0.000 118.712 118.700 0.020 0.000 1.763 537 N HA 0.000 4.710 4.740 -0.050 0.000 0.220 537 N CA 0.000 53.051 53.050 0.002 0.000 0.885 537 N CB 0.000 38.487 38.487 0.000 0.000 1.341 537 N HN 0.000 nan 8.380 nan 0.000 0.667