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 2ou7_1_A DATA FIRST_RESID 37 DATA SEQUENCE AKEIPEVLVD PRSRRRYVRG RFLGKGGFAK CFEISDADTK EVFAGKIVPK DATA SEQUENCE SLLLKPHQRE KMSMEISIHR SLAHQHVVGF HGFFEDNDFV FVVLELCRRR DATA SEQUENCE SLLELHKRRK ALTEPEARYY LRQIVLGCQY LHRNRVIHRD LKLGNLFLNE DATA SEQUENCE DLEVKIGDFG LATKVEYDGE RKKVLCGTPN YIAPEVLSKK GHSFEVDVWS DATA SEQUENCE IGCIMYTLLV GKPPFETSCL KETYLRIKKN EYSIPKHINP VAASLIQKML DATA SEQUENCE QTDPTARPTI NELLNDEFFT SGYIPARLPI TCLTIPPRFS IA 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 37 A HA 0.000 nan 4.320 nan 0.000 0.244 37 A C 0.000 177.610 177.584 0.044 0.000 1.274 37 A CA 0.000 52.054 52.037 0.028 0.000 0.836 37 A CB 0.000 19.019 19.000 0.032 0.000 0.831 38 K N 1.446 121.874 120.400 0.048 0.000 6.281 38 K HA -0.113 4.205 4.320 -0.003 0.000 0.629 38 K C -0.775 175.939 176.600 0.189 0.000 1.517 38 K CA 0.873 57.206 56.287 0.077 0.000 1.607 38 K CB -1.008 31.490 32.500 -0.003 0.000 1.837 38 K HN 0.706 nan 8.250 nan 0.000 0.354 39 E N 2.923 123.224 120.200 0.169 0.000 2.373 39 E HA 0.121 4.469 4.350 -0.003 0.000 0.263 39 E C 0.323 177.052 176.600 0.215 0.000 1.073 39 E CA -0.466 56.024 56.400 0.151 0.000 0.894 39 E CB 0.647 30.393 29.700 0.076 0.000 1.008 39 E HN 0.290 nan 8.360 nan 0.000 0.420 40 I N 3.328 123.906 120.570 0.013 0.000 2.474 40 I HA 0.098 4.267 4.170 -0.003 0.000 0.287 40 I C -2.065 173.949 176.117 -0.171 0.000 1.048 40 I CA -1.715 59.403 61.300 -0.303 0.000 1.383 40 I CB 0.118 37.855 38.000 -0.438 0.000 1.412 40 I HN 0.236 nan 8.210 nan 0.000 0.531 41 P HA 0.117 nan 4.420 nan 0.000 0.271 41 P C 0.143 177.380 177.300 -0.106 0.000 1.216 41 P CA -0.246 62.832 63.100 -0.037 0.000 0.771 41 P CB 0.594 32.322 31.700 0.047 0.000 0.864 42 E N 0.438 120.592 120.200 -0.076 0.000 2.150 42 E HA -0.021 4.327 4.350 -0.003 0.000 0.193 42 E C 0.187 176.744 176.600 -0.072 0.000 0.985 42 E CA 0.853 57.200 56.400 -0.088 0.000 0.814 42 E CB 0.145 29.814 29.700 -0.051 0.000 0.752 42 E HN 0.241 nan 8.360 nan 0.000 0.466 43 V N 1.414 121.295 119.914 -0.054 0.000 2.715 43 V HA 0.355 4.474 4.120 -0.003 0.000 0.310 43 V C -0.378 175.676 176.094 -0.067 0.000 1.054 43 V CA -0.735 61.537 62.300 -0.047 0.000 0.928 43 V CB 1.900 33.698 31.823 -0.042 0.000 1.007 43 V HN 0.051 nan 8.190 nan 0.000 0.437 44 L N 3.941 125.126 121.223 -0.064 0.000 2.372 44 L HA 0.666 5.004 4.340 -0.003 0.000 0.274 44 L C -0.691 176.121 176.870 -0.097 0.000 0.988 44 L CA -0.592 54.173 54.840 -0.125 0.000 0.833 44 L CB 1.784 43.731 42.059 -0.186 0.000 1.236 44 L HN 0.425 nan 8.230 nan 0.000 0.410 45 V N 2.333 122.130 119.914 -0.195 0.000 2.483 45 V HA 0.419 4.537 4.120 -0.003 0.000 0.295 45 V C -0.886 174.791 176.094 -0.695 0.000 1.035 45 V CA -0.224 61.869 62.300 -0.345 0.000 0.896 45 V CB 2.145 33.843 31.823 -0.209 0.000 0.986 45 V HN 0.710 nan 8.190 nan 0.000 0.447 46 D N 7.746 127.640 120.400 -0.843 0.000 2.373 46 D HA 0.412 5.051 4.640 -0.003 0.000 0.227 46 D C -1.714 174.329 176.300 -0.427 0.000 1.091 46 D CA -1.811 51.619 54.000 -0.950 0.000 0.840 46 D CB 2.410 42.678 40.800 -0.887 0.000 1.060 46 D HN 0.357 nan 8.370 nan 0.000 0.502 47 P HA -0.045 nan 4.420 nan 0.000 0.219 47 P C 1.129 178.353 177.300 -0.126 0.000 1.150 47 P CA 0.685 63.693 63.100 -0.154 0.000 0.814 47 P CB 0.817 32.469 31.700 -0.081 0.000 0.787 48 R N 0.526 120.953 120.500 -0.122 0.000 2.062 48 R HA 0.003 4.342 4.340 -0.003 0.000 0.226 48 R C 2.584 178.829 176.300 -0.091 0.000 1.125 48 R CA 1.844 57.892 56.100 -0.086 0.000 0.966 48 R CB -0.785 29.474 30.300 -0.068 0.000 0.861 48 R HN 0.260 nan 8.270 nan 0.000 0.433 49 S N 0.218 115.846 115.700 -0.120 0.000 2.593 49 S HA 0.081 4.550 4.470 -0.003 0.000 0.217 49 S C 0.465 174.980 174.600 -0.142 0.000 0.966 49 S CA -0.249 57.887 58.200 -0.107 0.000 0.914 49 S CB 0.065 63.212 63.200 -0.089 0.000 0.776 49 S HN 0.223 nan 8.310 nan 0.000 0.523 50 R N 0.245 120.641 120.500 -0.175 0.000 3.641 50 R HA -0.137 4.201 4.340 -0.003 0.000 0.286 50 R C -0.665 175.492 176.300 -0.237 0.000 1.153 50 R CA 0.755 56.745 56.100 -0.182 0.000 0.775 50 R CB -1.943 28.282 30.300 -0.126 0.000 1.215 50 R HN 0.521 nan 8.270 nan 0.000 0.474 51 R N 0.456 120.757 120.500 -0.333 0.000 2.338 51 R HA 0.427 4.765 4.340 -0.003 0.000 0.317 51 R C -0.046 175.852 176.300 -0.669 0.000 0.968 51 R CA -0.860 54.948 56.100 -0.486 0.000 0.849 51 R CB 1.594 31.578 30.300 -0.527 0.000 1.128 51 R HN 0.021 nan 8.270 nan 0.000 0.448 52 R N 1.761 121.894 120.500 -0.611 0.000 2.486 52 R HA 0.379 4.717 4.340 -0.003 0.000 0.286 52 R C -1.268 174.676 176.300 -0.594 0.000 0.999 52 R CA -0.384 55.430 56.100 -0.475 0.000 0.993 52 R CB 0.963 31.107 30.300 -0.261 0.000 1.084 52 R HN 0.470 nan 8.270 nan 0.000 0.487 53 Y N 1.052 121.293 120.300 -0.098 0.000 2.332 53 Y HA 0.238 4.787 4.550 -0.003 0.000 0.325 53 Y C -0.662 175.213 175.900 -0.041 0.000 1.054 53 Y CA -0.825 57.247 58.100 -0.046 0.000 1.119 53 Y CB 1.703 40.146 38.460 -0.028 0.000 1.168 53 Y HN 0.183 nan 8.280 nan 0.000 0.439 54 V N 3.970 123.963 119.914 0.132 0.000 2.488 54 V HA 0.267 4.385 4.120 -0.003 0.000 0.277 54 V C 0.478 176.611 176.094 0.065 0.000 1.046 54 V CA -0.805 61.533 62.300 0.064 0.000 0.986 54 V CB 1.012 32.863 31.823 0.046 0.000 0.989 54 V HN 0.669 nan 8.190 nan 0.000 0.475 55 R N 3.913 124.412 120.500 -0.002 0.000 2.357 55 R HA 0.341 4.680 4.340 -0.003 0.000 0.330 55 R C 0.720 177.039 176.300 0.031 0.000 1.102 55 R CA 0.249 56.319 56.100 -0.050 0.000 0.974 55 R CB -0.134 30.015 30.300 -0.250 0.000 1.002 55 R HN 0.938 nan 8.270 nan 0.000 0.463 56 G N 2.655 111.527 108.800 0.120 0.000 2.582 56 G HA2 0.031 3.989 3.960 -0.003 0.000 0.232 56 G HA3 0.031 3.989 3.960 -0.003 0.000 0.232 56 G C -0.671 174.391 174.900 0.270 0.000 1.458 56 G CA -0.666 44.528 45.100 0.156 0.000 1.062 56 G HN 0.628 nan 8.290 nan 0.000 0.566 57 R N -0.466 120.166 120.500 0.221 0.000 2.640 57 R HA -0.030 4.308 4.340 -0.003 0.000 0.270 57 R C -0.948 175.531 176.300 0.299 0.000 1.024 57 R CA -0.313 55.926 56.100 0.232 0.000 1.085 57 R CB -0.074 30.300 30.300 0.124 0.000 0.963 57 R HN 0.195 nan 8.270 nan 0.000 0.426 58 F N 5.569 125.571 119.950 0.086 0.000 2.467 58 F HA 0.138 4.663 4.527 -0.003 0.000 0.362 58 F C 0.404 176.065 175.800 -0.231 0.000 1.090 58 F CA -0.477 57.365 58.000 -0.263 0.000 1.202 58 F CB 0.563 39.417 39.000 -0.243 0.000 1.113 58 F HN 0.548 nan 8.300 nan 0.000 0.541 59 L N 4.640 125.339 121.223 -0.874 0.000 2.357 59 L HA 0.452 4.790 4.340 -0.003 0.000 0.211 59 L C 0.959 177.301 176.870 -0.880 0.000 1.075 59 L CA 0.475 54.918 54.840 -0.662 0.000 0.830 59 L CB -0.421 41.441 42.059 -0.327 0.000 0.996 59 L HN 0.877 nan 8.230 nan 0.000 0.467 60 G N 0.401 108.374 108.800 -1.378 0.000 2.321 60 G HA2 0.015 3.973 3.960 -0.003 0.000 0.339 60 G HA3 0.015 3.973 3.960 -0.003 0.000 0.339 60 G C -1.740 172.994 174.900 -0.277 0.000 1.518 60 G CA -0.879 43.710 45.100 -0.851 0.000 0.994 60 G HN -0.102 nan 8.290 nan 0.000 0.668 61 K N -0.050 120.356 120.400 0.010 0.000 2.156 61 K HA 0.696 5.015 4.320 -0.003 0.000 0.271 61 K C 0.287 176.912 176.600 0.041 0.000 0.995 61 K CA -0.163 56.190 56.287 0.111 0.000 0.890 61 K CB 1.451 34.065 32.500 0.189 0.000 1.073 61 K HN 1.118 nan 8.250 nan 0.000 0.454 62 G N 2.348 111.171 108.800 0.038 0.000 2.730 62 G HA2 0.517 4.475 3.960 -0.003 0.000 0.291 62 G HA3 0.517 4.475 3.960 -0.003 0.000 0.291 62 G C 0.250 175.133 174.900 -0.027 0.000 1.456 62 G CA -0.105 44.996 45.100 0.002 0.000 0.996 62 G HN 0.943 nan 8.290 nan 0.000 0.528 63 G N 2.180 110.941 108.800 -0.065 0.000 2.620 63 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.315 63 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.315 63 G C 1.008 175.911 174.900 0.006 0.000 1.179 63 G CA 1.091 46.083 45.100 -0.180 0.000 0.971 63 G HN 0.653 nan 8.290 nan 0.000 0.544 64 F N 2.088 122.056 119.950 0.031 0.000 2.219 64 F HA 0.577 5.102 4.527 -0.003 0.000 0.294 64 F C 2.345 178.182 175.800 0.062 0.000 1.086 64 F CA 0.403 58.426 58.000 0.039 0.000 1.330 64 F CB -1.121 37.894 39.000 0.025 0.000 1.047 64 F HN 0.640 nan 8.300 nan 0.000 0.495 65 A N 1.538 124.497 122.820 0.232 0.000 2.409 65 A HA 0.255 4.573 4.320 -0.003 0.000 0.262 65 A C 0.364 178.050 177.584 0.172 0.000 1.113 65 A CA -0.404 51.740 52.037 0.179 0.000 0.790 65 A CB -0.105 18.973 19.000 0.129 0.000 1.046 65 A HN 0.156 nan 8.150 nan 0.000 0.496 66 K N 1.558 122.087 120.400 0.214 0.000 2.227 66 K HA 0.325 4.644 4.320 -0.003 0.000 0.280 66 K C -0.593 176.160 176.600 0.254 0.000 1.041 66 K CA -0.218 56.231 56.287 0.269 0.000 0.905 66 K CB 1.342 34.058 32.500 0.359 0.000 1.068 66 K HN 0.732 nan 8.250 nan 0.000 0.470 67 C N 4.504 123.847 119.300 0.071 0.000 2.358 67 C HA 0.733 5.191 4.460 -0.003 0.000 0.342 67 C C -1.072 173.807 174.990 -0.185 0.000 1.234 67 C CA -0.552 58.478 59.018 0.019 0.000 1.969 67 C CB -0.595 27.112 27.740 -0.055 0.000 2.346 67 C HN 0.740 nan 8.230 nan 0.000 0.525 68 F N 2.393 122.399 119.950 0.094 0.000 2.608 68 F HA 0.390 4.916 4.527 -0.003 0.000 0.309 68 F C 0.101 175.936 175.800 0.057 0.000 1.103 68 F CA -0.590 57.476 58.000 0.111 0.000 0.954 68 F CB 1.362 40.446 39.000 0.140 0.000 1.267 68 F HN 0.579 nan 8.300 nan 0.000 0.444 69 E N 3.211 123.549 120.200 0.230 0.000 2.415 69 E HA 0.358 4.706 4.350 -0.003 0.000 0.263 69 E C -0.842 175.872 176.600 0.191 0.000 0.995 69 E CA 0.142 56.638 56.400 0.160 0.000 0.915 69 E CB 0.820 30.587 29.700 0.112 0.000 0.951 69 E HN 0.486 nan 8.360 nan 0.000 0.449 70 I N -0.909 119.759 120.570 0.162 0.000 2.686 70 I HA 0.472 4.641 4.170 -0.003 0.000 0.295 70 I C -0.835 175.428 176.117 0.243 0.000 1.114 70 I CA -0.774 60.626 61.300 0.166 0.000 1.038 70 I CB 2.433 40.487 38.000 0.090 0.000 1.238 70 I HN 0.125 nan 8.210 nan 0.000 0.420 71 S N 3.131 118.987 115.700 0.260 0.000 2.519 71 S HA 0.336 4.805 4.470 -0.003 0.000 0.309 71 S C -0.759 174.044 174.600 0.338 0.000 1.100 71 S CA -0.627 57.738 58.200 0.275 0.000 1.059 71 S CB 1.392 64.680 63.200 0.148 0.000 1.008 71 S HN 0.731 nan 8.310 nan 0.000 0.478 72 D N 1.951 122.582 120.400 0.385 0.000 2.487 72 D HA 0.147 4.785 4.640 -0.003 0.000 0.243 72 D C 1.121 177.436 176.300 0.025 0.000 1.154 72 D CA 0.027 54.089 54.000 0.104 0.000 0.876 72 D CB 1.100 41.973 40.800 0.122 0.000 1.161 72 D HN 0.631 nan 8.370 nan 0.000 0.478 73 A N 3.766 126.547 122.820 -0.065 0.000 2.015 73 A HA -0.185 4.134 4.320 -0.003 0.000 0.219 73 A C 1.758 179.319 177.584 -0.038 0.000 1.163 73 A CA 1.652 53.663 52.037 -0.043 0.000 0.646 73 A CB -0.015 18.942 19.000 -0.072 0.000 0.806 73 A HN 0.654 nan 8.150 nan 0.000 0.448 74 D N -2.619 117.747 120.400 -0.057 0.000 2.369 74 D HA -0.018 4.621 4.640 -0.003 0.000 0.231 74 D C 1.887 178.179 176.300 -0.013 0.000 0.967 74 D CA 1.535 55.509 54.000 -0.042 0.000 0.905 74 D CB 0.152 40.913 40.800 -0.066 0.000 1.044 74 D HN 0.183 nan 8.370 nan 0.000 0.487 75 T N -0.782 113.775 114.554 0.004 0.000 3.067 75 T HA 0.044 4.393 4.350 -0.003 0.000 0.257 75 T C 0.570 175.301 174.700 0.052 0.000 1.105 75 T CA 0.435 62.558 62.100 0.038 0.000 1.104 75 T CB -0.008 68.904 68.868 0.073 0.000 0.925 75 T HN 0.062 nan 8.240 nan 0.000 0.498 76 K N 0.720 121.156 120.400 0.059 0.000 3.529 76 K HA -0.166 4.152 4.320 -0.003 0.000 0.313 76 K C 0.154 176.790 176.600 0.059 0.000 1.316 76 K CA 0.790 57.110 56.287 0.056 0.000 0.988 76 K CB -1.425 31.091 32.500 0.028 0.000 1.252 76 K HN 0.627 nan 8.250 nan 0.000 0.438 77 E N 1.305 121.553 120.200 0.079 0.000 2.373 77 E HA 0.223 4.571 4.350 -0.003 0.000 0.267 77 E C -0.431 176.152 176.600 -0.028 0.000 1.032 77 E CA -0.222 56.168 56.400 -0.017 0.000 0.889 77 E CB 0.786 30.473 29.700 -0.021 0.000 0.984 77 E HN 0.029 nan 8.360 nan 0.000 0.425 78 V N 4.655 124.429 119.914 -0.234 0.000 2.532 78 V HA 0.455 4.574 4.120 -0.003 0.000 0.295 78 V C -0.475 175.342 176.094 -0.460 0.000 1.041 78 V CA -0.515 61.693 62.300 -0.154 0.000 0.926 78 V CB 0.708 32.480 31.823 -0.085 0.000 0.992 78 V HN 0.521 nan 8.190 nan 0.000 0.457 79 F N 0.925 120.842 119.950 -0.054 0.000 2.620 79 F HA 0.802 5.327 4.527 -0.003 0.000 0.320 79 F C 0.426 176.179 175.800 -0.079 0.000 1.069 79 F CA -0.892 57.041 58.000 -0.112 0.000 0.953 79 F CB 1.735 40.621 39.000 -0.190 0.000 1.322 79 F HN 0.579 nan 8.300 nan 0.000 0.479 80 A N 0.424 123.311 122.820 0.111 0.000 2.331 80 A HA 0.650 4.969 4.320 -0.003 0.000 0.283 80 A C 0.025 177.640 177.584 0.052 0.000 1.142 80 A CA -0.093 51.975 52.037 0.052 0.000 0.812 80 A CB -0.018 18.968 19.000 -0.023 0.000 1.074 80 A HN 0.949 nan 8.150 nan 0.000 0.497 81 G N 1.921 110.768 108.800 0.078 0.000 2.588 81 G HA2 0.462 4.421 3.960 -0.003 0.000 0.312 81 G HA3 0.462 4.421 3.960 -0.003 0.000 0.312 81 G C -0.381 174.595 174.900 0.126 0.000 1.257 81 G CA -0.510 44.635 45.100 0.075 0.000 0.994 81 G HN 0.684 nan 8.290 nan 0.000 0.498 82 K N 2.556 123.001 120.400 0.076 0.000 2.297 82 K HA 0.390 4.708 4.320 -0.003 0.000 0.286 82 K C -0.450 176.204 176.600 0.089 0.000 1.053 82 K CA -0.134 56.207 56.287 0.090 0.000 0.940 82 K CB 0.757 33.299 32.500 0.069 0.000 1.019 82 K HN 0.383 nan 8.250 nan 0.000 0.475 83 I N 5.315 125.952 120.570 0.112 0.000 2.493 83 I HA 0.115 4.283 4.170 -0.003 0.000 0.279 83 I C -0.422 175.727 176.117 0.054 0.000 1.045 83 I CA -1.064 60.246 61.300 0.018 0.000 1.106 83 I CB 1.615 39.644 38.000 0.048 0.000 1.216 83 I HN 0.254 nan 8.210 nan 0.000 0.459 84 V N 4.573 124.503 119.914 0.026 0.000 2.427 84 V HA 0.683 4.801 4.120 -0.003 0.000 0.286 84 V C -2.693 173.491 176.094 0.149 0.000 1.034 84 V CA -2.406 59.962 62.300 0.113 0.000 0.893 84 V CB 1.100 32.996 31.823 0.122 0.000 0.982 84 V HN 0.372 nan 8.190 nan 0.000 0.452 85 P HA 0.400 nan 4.420 nan 0.000 0.279 85 P C -0.018 177.197 177.300 -0.141 0.000 1.239 85 P CA -0.445 62.667 63.100 0.020 0.000 0.789 85 P CB 0.885 32.606 31.700 0.036 0.000 0.933 86 K N 0.831 121.092 120.400 -0.231 0.000 2.365 86 K HA -0.050 4.268 4.320 -0.003 0.000 0.199 86 K C 1.621 178.109 176.600 -0.187 0.000 1.045 86 K CA 1.102 57.279 56.287 -0.184 0.000 0.962 86 K CB -0.222 32.179 32.500 -0.165 0.000 0.759 86 K HN 0.505 nan 8.250 nan 0.000 0.469 87 S N 0.509 116.087 115.700 -0.204 0.000 2.547 87 S HA -0.048 4.421 4.470 -0.003 0.000 0.235 87 S C 1.495 175.976 174.600 -0.198 0.000 0.980 87 S CA 0.716 58.813 58.200 -0.172 0.000 0.941 87 S CB -0.199 62.910 63.200 -0.150 0.000 0.763 87 S HN 0.236 nan 8.310 nan 0.000 0.532 88 L N 0.042 121.098 121.223 -0.279 0.000 2.693 88 L HA 0.333 4.671 4.340 -0.003 0.000 0.235 88 L C 0.112 176.654 176.870 -0.546 0.000 1.127 88 L CA -0.073 54.476 54.840 -0.485 0.000 0.914 88 L CB 0.245 41.877 42.059 -0.712 0.000 1.193 88 L HN 0.259 nan 8.230 nan 0.000 0.502 89 L N 0.596 121.635 121.223 -0.307 0.000 3.094 89 L HA 0.208 4.546 4.340 -0.003 0.000 0.254 89 L C 1.428 178.228 176.870 -0.117 0.000 1.298 89 L CA 0.392 55.119 54.840 -0.189 0.000 1.050 89 L CB -0.037 41.954 42.059 -0.114 0.000 1.420 89 L HN 0.238 nan 8.230 nan 0.000 0.548 90 L N -0.576 120.574 121.223 -0.122 0.000 2.362 90 L HA -0.113 4.225 4.340 -0.003 0.000 0.219 90 L C 0.784 177.630 176.870 -0.040 0.000 1.134 90 L CA 0.932 55.727 54.840 -0.076 0.000 0.807 90 L CB -0.214 41.800 42.059 -0.075 0.000 0.927 90 L HN 0.225 nan 8.230 nan 0.000 0.447 91 K N -0.461 119.921 120.400 -0.030 0.000 2.213 91 K HA 0.239 4.557 4.320 -0.003 0.000 0.270 91 K C -1.609 175.010 176.600 0.032 0.000 1.002 91 K CA -1.936 54.358 56.287 0.010 0.000 0.868 91 K CB 1.667 34.185 32.500 0.030 0.000 1.093 91 K HN -0.339 nan 8.250 nan 0.000 0.454 92 P HA -0.241 nan 4.420 nan 0.000 0.217 92 P C 0.668 178.035 177.300 0.112 0.000 1.151 92 P CA 1.349 64.486 63.100 0.061 0.000 0.849 92 P CB 0.176 31.907 31.700 0.053 0.000 0.787 93 H N -0.322 118.756 119.070 0.013 0.000 2.389 93 H HA -0.057 4.498 4.556 -0.002 0.000 0.299 93 H C 1.870 177.218 175.328 0.033 0.000 1.081 93 H CA 1.481 57.540 56.048 0.019 0.000 1.345 93 H CB -0.482 29.290 29.762 0.018 0.000 1.393 93 H HN 0.008 nan 8.280 nan 0.000 0.520 94 Q N 0.406 120.191 119.800 -0.024 0.000 2.167 94 Q HA -0.063 4.275 4.340 -0.003 0.000 0.202 94 Q C 2.352 178.350 176.000 -0.004 0.000 0.970 94 Q CA 0.952 56.729 55.803 -0.043 0.000 0.855 94 Q CB -0.096 28.655 28.738 0.022 0.000 0.911 94 Q HN 0.554 nan 8.270 nan 0.000 0.438 95 R N 0.519 121.028 120.500 0.014 0.000 2.073 95 R HA -0.069 4.269 4.340 -0.003 0.000 0.229 95 R C 2.103 178.420 176.300 0.028 0.000 1.120 95 R CA 0.920 57.035 56.100 0.024 0.000 0.967 95 R CB -0.040 30.276 30.300 0.027 0.000 0.862 95 R HN 0.352 nan 8.270 nan 0.000 0.436 96 E N 0.742 120.969 120.200 0.044 0.000 2.106 96 E HA -0.145 4.203 4.350 -0.003 0.000 0.192 96 E C 1.851 178.465 176.600 0.024 0.000 0.984 96 E CA 1.070 57.503 56.400 0.055 0.000 0.806 96 E CB 0.151 29.923 29.700 0.120 0.000 0.750 96 E HN 0.212 nan 8.360 nan 0.000 0.458 97 K N 0.156 120.542 120.400 -0.023 0.000 2.097 97 K HA -0.138 4.181 4.320 -0.003 0.000 0.206 97 K C 2.154 178.744 176.600 -0.016 0.000 1.049 97 K CA 1.249 57.506 56.287 -0.049 0.000 0.933 97 K CB -0.096 32.321 32.500 -0.138 0.000 0.717 97 K HN 0.136 nan 8.250 nan 0.000 0.442 98 M N 0.264 119.865 119.600 0.002 0.000 2.254 98 M HA -0.066 4.412 4.480 -0.003 0.000 0.265 98 M C 1.875 178.167 176.300 -0.013 0.000 1.066 98 M CA 1.428 56.738 55.300 0.017 0.000 1.123 98 M CB 0.198 32.824 32.600 0.043 0.000 1.388 98 M HN -0.138 nan 8.290 nan 0.000 0.425 99 S N 0.252 115.943 115.700 -0.015 0.000 2.371 99 S HA -0.087 4.381 4.470 -0.003 0.000 0.224 99 S C 1.746 176.310 174.600 -0.060 0.000 1.029 99 S CA 1.564 59.739 58.200 -0.042 0.000 0.978 99 S CB -0.269 62.928 63.200 -0.005 0.000 0.833 99 S HN 0.597 nan 8.310 nan 0.000 0.466 100 M N 1.913 121.495 119.600 -0.030 0.000 2.175 100 M HA -0.022 4.457 4.480 -0.003 0.000 0.264 100 M C 1.819 178.099 176.300 -0.033 0.000 1.063 100 M CA 1.519 56.802 55.300 -0.028 0.000 1.119 100 M CB -0.358 32.238 32.600 -0.006 0.000 1.377 100 M HN 0.286 nan 8.290 nan 0.000 0.415 101 E N -0.106 120.086 120.200 -0.013 0.000 2.077 101 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 101 E C 1.896 178.493 176.600 -0.006 0.000 0.989 101 E CA 1.792 58.210 56.400 0.031 0.000 0.800 101 E CB -0.220 29.512 29.700 0.053 0.000 0.746 101 E HN 0.642 nan 8.360 nan 0.000 0.452 102 I N 0.257 120.765 120.570 -0.104 0.000 2.233 102 I HA -0.232 3.936 4.170 -0.003 0.000 0.243 102 I C 2.729 178.595 176.117 -0.418 0.000 1.093 102 I CA 0.988 62.117 61.300 -0.285 0.000 1.380 102 I CB -0.356 37.376 38.000 -0.447 0.000 1.067 102 I HN 0.143 nan 8.210 nan 0.000 0.413 103 S N 1.231 116.763 115.700 -0.281 0.000 2.374 103 S HA -0.215 4.253 4.470 -0.003 0.000 0.227 103 S C 2.047 176.519 174.600 -0.213 0.000 1.037 103 S CA 1.592 59.659 58.200 -0.221 0.000 1.024 103 S CB -0.390 62.737 63.200 -0.123 0.000 0.861 103 S HN 0.357 nan 8.310 nan 0.000 0.456 104 I N 0.165 120.635 120.570 -0.167 0.000 2.277 104 I HA -0.098 4.070 4.170 -0.003 0.000 0.243 104 I C 2.643 178.599 176.117 -0.268 0.000 1.094 104 I CA 1.533 62.742 61.300 -0.152 0.000 1.393 104 I CB -0.574 37.395 38.000 -0.052 0.000 1.078 104 I HN 0.498 nan 8.210 nan 0.000 0.417 105 H N 2.107 120.916 119.070 -0.436 0.000 2.389 105 H HA -0.152 4.403 4.556 -0.003 0.000 0.299 105 H C 2.408 177.388 175.328 -0.580 0.000 1.081 105 H CA 1.325 57.030 56.048 -0.572 0.000 1.345 105 H CB 0.221 29.857 29.762 -0.210 0.000 1.393 105 H HN 0.274 nan 8.280 nan 0.000 0.520 106 R N 0.774 120.700 120.500 -0.956 0.000 2.193 106 R HA -0.040 4.298 4.340 -0.003 0.000 0.213 106 R C 2.045 178.095 176.300 -0.417 0.000 1.055 106 R CA 1.209 56.666 56.100 -1.071 0.000 0.995 106 R CB -0.396 29.204 30.300 -1.167 0.000 0.893 106 R HN 0.205 nan 8.270 nan 0.000 0.459 107 S N 0.521 116.037 115.700 -0.307 0.000 2.603 107 S HA 0.110 4.579 4.470 -0.003 0.000 0.229 107 S C 0.670 175.232 174.600 -0.063 0.000 0.972 107 S CA -0.145 57.966 58.200 -0.149 0.000 0.935 107 S CB -0.228 62.896 63.200 -0.126 0.000 0.769 107 S HN 0.256 nan 8.310 nan 0.000 0.536 108 L N 1.519 122.695 121.223 -0.078 0.000 2.341 108 L HA 0.802 5.140 4.340 -0.003 0.000 0.278 108 L C -0.358 176.566 176.870 0.090 0.000 1.005 108 L CA -0.775 54.134 54.840 0.115 0.000 0.818 108 L CB 1.877 43.977 42.059 0.067 0.000 1.259 108 L HN 0.173 nan 8.230 nan 0.000 0.418 109 A N 2.752 125.661 122.820 0.148 0.000 2.385 109 A HA 0.730 5.048 4.320 -0.003 0.000 0.290 109 A C -1.397 176.038 177.584 -0.249 0.000 1.094 109 A CA -0.367 51.657 52.037 -0.023 0.000 0.729 109 A CB 1.016 20.003 19.000 -0.021 0.000 1.194 109 A HN 0.786 nan 8.150 nan 0.000 0.442 110 H N 1.108 119.959 119.070 -0.366 0.000 3.042 110 H HA 0.271 4.825 4.556 -0.003 0.000 0.346 110 H C 0.272 175.445 175.328 -0.257 0.000 1.294 110 H CA -0.184 55.562 56.048 -0.505 0.000 1.141 110 H CB 1.844 31.037 29.762 -0.950 0.000 1.872 110 H HN 0.754 nan 8.280 nan 0.000 0.541 111 Q N 1.004 120.612 119.800 -0.320 0.000 2.135 111 Q HA -0.139 4.199 4.340 -0.003 0.000 0.204 111 Q C 0.072 175.951 176.000 -0.203 0.000 0.981 111 Q CA 1.692 57.315 55.803 -0.299 0.000 0.856 111 Q CB 0.121 28.516 28.738 -0.571 0.000 0.902 111 Q HN 0.620 nan 8.270 nan 0.000 0.425 112 H N -1.365 117.931 119.070 0.376 0.000 2.472 112 H HA 0.323 4.877 4.556 -0.003 0.000 0.287 112 H C -1.173 174.248 175.328 0.155 0.000 1.112 112 H CA -0.674 55.484 56.048 0.185 0.000 1.021 112 H CB 0.842 30.664 29.762 0.099 0.000 1.635 112 H HN -0.089 nan 8.280 nan 0.000 0.559 113 V N 1.220 121.292 119.914 0.265 0.000 2.656 113 V HA 0.117 4.236 4.120 -0.003 0.000 0.307 113 V C 0.210 176.504 176.094 0.334 0.000 1.051 113 V CA -1.179 61.321 62.300 0.334 0.000 0.893 113 V CB 2.479 34.517 31.823 0.358 0.000 0.999 113 V HN 0.030 nan 8.190 nan 0.000 0.426 114 V N 4.070 124.236 119.914 0.421 0.000 2.506 114 V HA 0.103 4.222 4.120 -0.003 0.000 0.296 114 V C 1.369 177.698 176.094 0.391 0.000 1.004 114 V CA 0.702 63.228 62.300 0.377 0.000 1.150 114 V CB 0.304 32.343 31.823 0.360 0.000 0.911 114 V HN 1.068 nan 8.190 nan 0.000 0.476 115 G N 4.646 113.618 108.800 0.287 0.000 2.305 115 G HA2 0.161 4.120 3.960 -0.003 0.000 0.243 115 G HA3 0.161 4.120 3.960 -0.003 0.000 0.243 115 G C -0.665 174.383 174.900 0.248 0.000 1.288 115 G CA -0.230 45.015 45.100 0.242 0.000 0.901 115 G HN 0.632 nan 8.290 nan 0.000 0.516 116 F N 3.108 122.966 119.950 -0.153 0.000 2.371 116 F HA 0.357 4.882 4.527 -0.003 0.000 0.363 116 F C 1.085 176.794 175.800 -0.150 0.000 1.122 116 F CA -0.701 57.189 58.000 -0.185 0.000 1.129 116 F CB 0.849 39.571 39.000 -0.464 0.000 1.173 116 F HN 0.606 nan 8.300 nan 0.000 0.489 117 H N 4.308 123.221 119.070 -0.262 0.000 2.594 117 H HA 0.363 4.918 4.556 -0.003 0.000 0.279 117 H C 0.784 176.029 175.328 -0.138 0.000 1.042 117 H CA 0.415 56.404 56.048 -0.098 0.000 1.177 117 H CB 0.444 30.176 29.762 -0.050 0.000 1.524 117 H HN 0.820 nan 8.280 nan 0.000 0.537 118 G N 1.202 109.880 108.800 -0.203 0.000 2.392 118 G HA2 0.059 4.017 3.960 -0.003 0.000 0.677 118 G HA3 0.059 4.017 3.960 -0.003 0.000 0.677 118 G C -1.287 173.733 174.900 0.201 0.000 1.334 118 G CA -0.647 44.563 45.100 0.184 0.000 0.961 118 G HN 0.249 nan 8.290 nan 0.000 0.616 119 F N -0.697 119.401 119.950 0.245 0.000 2.645 119 F HA 0.937 5.463 4.527 -0.002 0.000 0.310 119 F C -0.668 175.377 175.800 0.409 0.000 1.102 119 F CA -1.334 56.806 58.000 0.233 0.000 0.952 119 F CB 1.797 40.963 39.000 0.278 0.000 1.326 119 F HN 1.360 nan 8.300 nan 0.000 0.456 120 F N -0.642 119.362 119.950 0.090 0.000 2.858 120 F HA 0.745 5.270 4.527 -0.003 0.000 0.319 120 F C -1.939 174.078 175.800 0.362 0.000 1.166 120 F CA -1.053 56.954 58.000 0.012 0.000 0.899 120 F CB 1.588 40.582 39.000 -0.010 0.000 1.332 120 F HN 0.831 nan 8.300 nan 0.000 0.461 121 E N 0.022 120.509 120.200 0.479 0.000 2.392 121 E HA 0.512 4.860 4.350 -0.003 0.000 0.279 121 E C -2.159 174.700 176.600 0.431 0.000 0.964 121 E CA -0.915 55.729 56.400 0.406 0.000 0.777 121 E CB 2.905 32.728 29.700 0.204 0.000 1.249 121 E HN 0.655 nan 8.360 nan 0.000 0.449 122 D N 1.048 121.701 120.400 0.421 0.000 2.607 122 D HA 0.175 4.813 4.640 -0.003 0.000 0.253 122 D C 0.411 176.798 176.300 0.146 0.000 1.171 122 D CA -0.645 53.528 54.000 0.288 0.000 1.084 122 D CB -0.071 40.939 40.800 0.351 0.000 1.203 122 D HN 0.386 nan 8.370 nan 0.000 0.629 123 N N -1.188 117.567 118.700 0.090 0.000 2.331 123 N HA -0.020 4.718 4.740 -0.003 0.000 0.180 123 N C 0.112 175.575 175.510 -0.078 0.000 1.019 123 N CA 1.094 54.151 53.050 0.011 0.000 0.881 123 N CB 0.028 38.517 38.487 0.004 0.000 0.972 123 N HN 0.366 nan 8.380 nan 0.000 0.435 124 D N -2.116 118.199 120.400 -0.142 0.000 2.423 124 D HA 0.188 4.826 4.640 -0.003 0.000 0.208 124 D C -0.551 175.283 176.300 -0.777 0.000 1.068 124 D CA 0.346 54.054 54.000 -0.486 0.000 0.860 124 D CB 0.540 40.941 40.800 -0.664 0.000 0.992 124 D HN 0.106 nan 8.370 nan 0.000 0.504 125 F N -0.093 119.773 119.950 -0.139 0.000 2.613 125 F HA 0.482 5.007 4.527 -0.003 0.000 0.310 125 F C -0.550 174.917 175.800 -0.555 0.000 1.085 125 F CA -1.377 56.379 58.000 -0.406 0.000 0.945 125 F CB 1.826 40.432 39.000 -0.656 0.000 1.298 125 F HN -0.407 nan 8.300 nan 0.000 0.455 126 V N 2.109 121.804 119.914 -0.366 0.000 2.630 126 V HA 0.489 4.607 4.120 -0.003 0.000 0.305 126 V C -1.001 174.711 176.094 -0.637 0.000 1.046 126 V CA -0.897 61.196 62.300 -0.344 0.000 0.934 126 V CB 1.905 33.692 31.823 -0.059 0.000 1.003 126 V HN 0.514 nan 8.190 nan 0.000 0.451 127 F N 2.442 122.278 119.950 -0.190 0.000 2.536 127 F HA 0.678 5.204 4.527 -0.002 0.000 0.322 127 F C -0.304 175.326 175.800 -0.283 0.000 1.144 127 F CA -0.869 56.868 58.000 -0.438 0.000 0.924 127 F CB 2.083 40.329 39.000 -1.256 0.000 1.181 127 F HN 0.154 nan 8.300 nan 0.000 0.438 128 V N 3.761 123.677 119.914 0.004 0.000 2.540 128 V HA 0.561 4.679 4.120 -0.003 0.000 0.302 128 V C -0.581 175.441 176.094 -0.120 0.000 1.035 128 V CA -0.930 61.363 62.300 -0.013 0.000 0.873 128 V CB 1.896 33.752 31.823 0.055 0.000 0.992 128 V HN 0.481 nan 8.190 nan 0.000 0.428 129 V N 6.358 126.125 119.914 -0.245 0.000 2.357 129 V HA 0.565 4.684 4.120 -0.003 0.000 0.284 129 V C -0.218 175.731 176.094 -0.242 0.000 1.018 129 V CA -0.256 61.867 62.300 -0.294 0.000 0.841 129 V CB 1.267 32.810 31.823 -0.465 0.000 0.991 129 V HN 0.670 nan 8.190 nan 0.000 0.437 130 L N 2.589 123.789 121.223 -0.038 0.000 2.309 130 L HA 0.573 4.912 4.340 -0.003 0.000 0.261 130 L C 0.249 177.238 176.870 0.199 0.000 1.021 130 L CA -0.812 54.083 54.840 0.092 0.000 0.823 130 L CB 2.240 44.342 42.059 0.072 0.000 1.366 130 L HN 0.588 nan 8.230 nan 0.000 0.423 131 E N 1.678 122.011 120.200 0.223 0.000 2.493 131 E HA 0.029 4.377 4.350 -0.003 0.000 0.255 131 E C -0.802 175.800 176.600 0.004 0.000 0.999 131 E CA -0.545 55.903 56.400 0.081 0.000 0.934 131 E CB 0.783 30.582 29.700 0.165 0.000 0.940 131 E HN 0.298 nan 8.360 nan 0.000 0.473 132 L N 5.782 126.961 121.223 -0.072 0.000 2.453 132 L HA 0.097 4.435 4.340 -0.003 0.000 0.272 132 L C -1.086 175.762 176.870 -0.036 0.000 1.182 132 L CA 0.004 54.804 54.840 -0.067 0.000 0.858 132 L CB 0.612 42.610 42.059 -0.102 0.000 1.120 132 L HN 0.639 nan 8.230 nan 0.000 0.474 133 C N 6.140 125.430 119.300 -0.017 0.000 2.437 133 C HA 0.398 4.856 4.460 -0.003 0.000 0.307 133 C C 1.562 176.589 174.990 0.061 0.000 1.093 133 C CA -0.707 58.342 59.018 0.051 0.000 1.463 133 C CB 0.276 28.087 27.740 0.118 0.000 1.926 133 C HN 0.925 nan 8.230 nan 0.000 0.420 134 R N 0.912 121.438 120.500 0.043 0.000 2.148 134 R HA -0.031 4.307 4.340 -0.003 0.000 0.227 134 R C 1.105 177.433 176.300 0.045 0.000 1.103 134 R CA 0.808 56.926 56.100 0.031 0.000 0.983 134 R CB 0.082 30.393 30.300 0.018 0.000 0.874 134 R HN 0.493 nan 8.270 nan 0.000 0.451 135 R N 1.408 121.949 120.500 0.069 0.000 2.721 135 R HA 0.209 4.547 4.340 -0.003 0.000 0.296 135 R C 0.248 176.594 176.300 0.077 0.000 1.174 135 R CA -0.154 55.985 56.100 0.066 0.000 1.129 135 R CB -0.619 29.724 30.300 0.072 0.000 1.316 135 R HN 0.235 nan 8.270 nan 0.000 0.571 136 R N -0.576 119.989 120.500 0.108 0.000 3.860 136 R HA -0.220 4.118 4.340 -0.003 0.000 0.460 136 R C 0.213 176.578 176.300 0.107 0.000 0.241 136 R CA 1.566 57.743 56.100 0.129 0.000 1.452 136 R CB -1.712 28.614 30.300 0.044 0.000 1.021 136 R HN 0.489 nan 8.270 nan 0.000 0.555 137 S N -0.756 114.910 115.700 -0.058 0.000 2.759 137 S HA 0.559 5.028 4.470 -0.003 0.000 0.310 137 S C 1.171 175.659 174.600 -0.187 0.000 1.123 137 S CA -0.976 57.076 58.200 -0.246 0.000 0.959 137 S CB 1.557 64.438 63.200 -0.532 0.000 1.172 137 S HN 0.506 nan 8.310 nan 0.000 0.539 138 L N 0.644 121.724 121.223 -0.238 0.000 2.362 138 L HA 0.013 4.351 4.340 -0.003 0.000 0.219 138 L C 2.267 179.063 176.870 -0.123 0.000 1.134 138 L CA 0.570 55.283 54.840 -0.212 0.000 0.807 138 L CB -0.516 41.392 42.059 -0.252 0.000 0.927 138 L HN 0.676 nan 8.230 nan 0.000 0.447 139 L N -0.191 120.947 121.223 -0.143 0.000 2.056 139 L HA -0.219 4.120 4.340 -0.003 0.000 0.207 139 L C 2.409 179.267 176.870 -0.021 0.000 1.078 139 L CA 1.511 56.288 54.840 -0.104 0.000 0.749 139 L CB 0.017 41.993 42.059 -0.139 0.000 0.901 139 L HN 0.266 nan 8.230 nan 0.000 0.433 140 E N -0.121 120.055 120.200 -0.039 0.000 2.072 140 E HA -0.238 4.111 4.350 -0.003 0.000 0.191 140 E C 1.797 178.406 176.600 0.014 0.000 0.985 140 E CA 0.981 57.375 56.400 -0.009 0.000 0.801 140 E CB -0.352 29.336 29.700 -0.021 0.000 0.750 140 E HN 0.303 nan 8.360 nan 0.000 0.452 141 L N 0.236 121.457 121.223 -0.002 0.000 2.042 141 L HA -0.221 4.118 4.340 -0.003 0.000 0.210 141 L C 2.296 179.195 176.870 0.049 0.000 1.076 141 L CA 2.270 57.114 54.840 0.008 0.000 0.749 141 L CB -0.541 41.494 42.059 -0.041 0.000 0.893 141 L HN 0.324 nan 8.230 nan 0.000 0.432 142 H N -0.943 118.102 119.070 -0.042 0.000 2.428 142 H HA -0.089 4.465 4.556 -0.003 0.000 0.296 142 H C 2.112 177.435 175.328 -0.008 0.000 1.062 142 H CA 1.575 57.612 56.048 -0.018 0.000 1.350 142 H CB 0.078 29.830 29.762 -0.016 0.000 1.403 142 H HN 0.325 nan 8.280 nan 0.000 0.533 143 K N -0.216 120.300 120.400 0.195 0.000 2.148 143 K HA -0.127 4.191 4.320 -0.003 0.000 0.204 143 K C 2.227 178.829 176.600 0.004 0.000 1.050 143 K CA 1.169 57.525 56.287 0.115 0.000 0.942 143 K CB 0.094 32.652 32.500 0.096 0.000 0.724 143 K HN 0.135 nan 8.250 nan 0.000 0.446 144 R N 0.633 121.132 120.500 -0.003 0.000 2.210 144 R HA 0.091 4.430 4.340 -0.003 0.000 0.203 144 R C 1.566 177.842 176.300 -0.039 0.000 1.010 144 R CA 1.066 57.156 56.100 -0.017 0.000 1.008 144 R CB 0.303 30.601 30.300 -0.003 0.000 0.923 144 R HN -0.043 nan 8.270 nan 0.000 0.469 145 R N -0.121 120.343 120.500 -0.060 0.000 2.342 145 R HA 0.228 4.566 4.340 -0.003 0.000 0.204 145 R C 0.087 176.317 176.300 -0.118 0.000 0.882 145 R CA -0.155 55.908 56.100 -0.062 0.000 1.041 145 R CB 0.249 30.538 30.300 -0.017 0.000 1.188 145 R HN -0.006 nan 8.270 nan 0.000 0.598 146 K N 0.317 120.569 120.400 -0.246 0.000 2.009 146 K HA -0.232 4.086 4.320 -0.003 0.000 0.262 146 K C 0.135 176.622 176.600 -0.188 0.000 1.647 146 K CA 1.320 57.389 56.287 -0.365 0.000 0.655 146 K CB -1.581 30.778 32.500 -0.235 0.000 0.797 146 K HN 0.326 nan 8.250 nan 0.000 0.855 147 A N 1.642 124.392 122.820 -0.116 0.000 2.581 147 A HA 0.084 4.403 4.320 -0.003 0.000 0.257 147 A C 0.836 178.419 177.584 -0.001 0.000 1.022 147 A CA 0.806 52.822 52.037 -0.035 0.000 0.812 147 A CB -0.865 18.121 19.000 -0.024 0.000 0.918 147 A HN 0.319 nan 8.150 nan 0.000 0.516 148 L N 2.352 123.604 121.223 0.049 0.000 2.468 148 L HA 0.377 4.715 4.340 -0.003 0.000 0.254 148 L C 1.473 178.403 176.870 0.100 0.000 1.171 148 L CA -0.450 54.447 54.840 0.094 0.000 0.809 148 L CB 0.515 42.676 42.059 0.170 0.000 1.155 148 L HN 0.857 nan 8.230 nan 0.000 0.473 149 T N -3.296 111.335 114.554 0.129 0.000 2.856 149 T HA -0.002 4.346 4.350 -0.003 0.000 0.306 149 T C 0.866 175.654 174.700 0.146 0.000 1.062 149 T CA -0.397 61.793 62.100 0.150 0.000 1.083 149 T CB 1.043 70.056 68.868 0.242 0.000 0.984 149 T HN 0.730 nan 8.240 nan 0.000 0.542 150 E N 1.305 121.577 120.200 0.121 0.000 2.085 150 E HA -0.092 4.256 4.350 -0.003 0.000 0.194 150 E C -0.755 175.861 176.600 0.027 0.000 0.994 150 E CA 1.114 57.577 56.400 0.105 0.000 0.801 150 E CB -0.902 28.853 29.700 0.091 0.000 0.743 150 E HN 0.602 nan 8.360 nan 0.000 0.453 151 P HA -0.125 nan 4.420 nan 0.000 0.218 151 P C 0.552 177.749 177.300 -0.172 0.000 1.149 151 P CA 1.195 64.136 63.100 -0.264 0.000 0.817 151 P CB 0.035 31.389 31.700 -0.576 0.000 0.785 152 E N -0.362 119.853 120.200 0.025 0.000 2.110 152 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 152 E C 2.065 178.745 176.600 0.134 0.000 0.988 152 E CA 1.201 57.637 56.400 0.060 0.000 0.804 152 E CB -0.460 29.352 29.700 0.187 0.000 0.745 152 E HN 0.156 nan 8.360 nan 0.000 0.458 153 A N 1.320 124.255 122.820 0.193 0.000 1.873 153 A HA -0.162 4.156 4.320 -0.003 0.000 0.215 153 A C 2.048 179.790 177.584 0.264 0.000 1.186 153 A CA 1.109 53.306 52.037 0.266 0.000 0.616 153 A CB -0.362 18.784 19.000 0.243 0.000 0.823 153 A HN 0.058 nan 8.150 nan 0.000 0.442 154 R N -1.985 118.596 120.500 0.135 0.000 2.103 154 R HA -0.221 4.117 4.340 -0.003 0.000 0.242 154 R C 2.159 178.531 176.300 0.121 0.000 1.142 154 R CA 2.068 58.172 56.100 0.006 0.000 0.960 154 R CB -0.580 29.500 30.300 -0.368 0.000 0.858 154 R HN 0.750 nan 8.270 nan 0.000 0.439 155 Y N 0.027 120.254 120.300 -0.121 0.000 2.114 155 Y HA -0.290 4.258 4.550 -0.003 0.000 0.284 155 Y C 1.855 177.680 175.900 -0.124 0.000 1.143 155 Y CA 1.592 59.567 58.100 -0.209 0.000 1.135 155 Y CB -0.463 37.765 38.460 -0.387 0.000 0.980 155 Y HN -0.004 nan 8.280 nan 0.000 0.499 156 Y N 0.178 120.531 120.300 0.088 0.000 2.242 156 Y HA -0.181 4.367 4.550 -0.003 0.000 0.291 156 Y C 2.375 178.236 175.900 -0.065 0.000 1.137 156 Y CA 1.412 59.497 58.100 -0.025 0.000 1.181 156 Y CB -0.807 37.728 38.460 0.124 0.000 0.989 156 Y HN 0.170 nan 8.280 nan 0.000 0.527 157 L N -0.525 120.832 121.223 0.223 0.000 2.141 157 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 157 L C 2.638 179.568 176.870 0.099 0.000 1.094 157 L CA 1.100 56.078 54.840 0.230 0.000 0.763 157 L CB -0.371 41.948 42.059 0.433 0.000 0.908 157 L HN 0.113 nan 8.230 nan 0.000 0.437 158 R N 0.023 120.527 120.500 0.007 0.000 2.096 158 R HA -0.171 4.167 4.340 -0.003 0.000 0.235 158 R C 2.201 178.303 176.300 -0.330 0.000 1.127 158 R CA 1.428 57.352 56.100 -0.294 0.000 0.968 158 R CB -0.012 30.128 30.300 -0.268 0.000 0.861 158 R HN 0.457 nan 8.270 nan 0.000 0.440 159 Q N -0.075 119.484 119.800 -0.401 0.000 2.137 159 Q HA -0.076 4.263 4.340 -0.003 0.000 0.198 159 Q C 2.232 177.983 176.000 -0.414 0.000 0.960 159 Q CA 1.182 56.576 55.803 -0.682 0.000 0.847 159 Q CB 0.037 28.211 28.738 -0.940 0.000 0.915 159 Q HN 0.407 nan 8.270 nan 0.000 0.448 160 I N 0.364 120.805 120.570 -0.214 0.000 2.226 160 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 160 I C 2.254 178.304 176.117 -0.112 0.000 1.100 160 I CA 0.879 62.112 61.300 -0.111 0.000 1.374 160 I CB -0.226 37.744 38.000 -0.051 0.000 1.057 160 I HN -0.003 nan 8.210 nan 0.000 0.413 161 V N 0.866 120.700 119.914 -0.135 0.000 2.343 161 V HA -0.263 3.855 4.120 -0.003 0.000 0.247 161 V C 2.372 178.378 176.094 -0.147 0.000 1.051 161 V CA 1.653 63.863 62.300 -0.150 0.000 1.036 161 V CB -0.454 31.242 31.823 -0.211 0.000 0.654 161 V HN 0.350 nan 8.190 nan 0.000 0.451 162 L N 0.252 121.390 121.223 -0.142 0.000 2.017 162 L HA -0.099 4.240 4.340 -0.003 0.000 0.208 162 L C 2.674 179.483 176.870 -0.101 0.000 1.073 162 L CA 1.876 56.685 54.840 -0.052 0.000 0.745 162 L CB -1.173 40.927 42.059 0.069 0.000 0.894 162 L HN 0.462 nan 8.230 nan 0.000 0.432 163 G N -1.185 107.550 108.800 -0.109 0.000 2.446 163 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.217 163 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.217 163 G C 1.746 176.615 174.900 -0.051 0.000 1.168 163 G CA 0.955 45.952 45.100 -0.173 0.000 0.771 163 G HN 0.489 nan 8.290 nan 0.000 0.551 164 C N 0.101 119.372 119.300 -0.048 0.000 2.448 164 C HA 0.131 4.589 4.460 -0.003 0.000 0.280 164 C C 2.835 177.753 174.990 -0.120 0.000 1.398 164 C CA 0.929 59.920 59.018 -0.045 0.000 1.774 164 C CB -0.948 26.716 27.740 -0.127 0.000 1.888 164 C HN 0.549 nan 8.230 nan 0.000 0.519 165 Q N -1.115 118.624 119.800 -0.102 0.000 2.119 165 Q HA -0.184 4.154 4.340 -0.003 0.000 0.201 165 Q C 1.918 177.949 176.000 0.052 0.000 0.972 165 Q CA 1.896 57.661 55.803 -0.063 0.000 0.847 165 Q CB -0.365 28.350 28.738 -0.039 0.000 0.903 165 Q HN 0.904 nan 8.270 nan 0.000 0.433 166 Y N 1.105 121.369 120.300 -0.059 0.000 2.242 166 Y HA -0.173 4.376 4.550 -0.002 0.000 0.291 166 Y C 1.717 177.669 175.900 0.086 0.000 1.137 166 Y CA 1.157 59.263 58.100 0.009 0.000 1.181 166 Y CB -0.104 38.300 38.460 -0.095 0.000 0.989 166 Y HN -0.005 nan 8.280 nan 0.000 0.527 167 L N -0.641 120.640 121.223 0.096 0.000 2.046 167 L HA -0.259 4.079 4.340 -0.003 0.000 0.208 167 L C 2.431 179.409 176.870 0.180 0.000 1.077 167 L CA 1.675 56.599 54.840 0.138 0.000 0.747 167 L CB -0.767 41.529 42.059 0.395 0.000 0.896 167 L HN 0.404 nan 8.230 nan 0.000 0.432 168 H N -0.079 119.000 119.070 0.014 0.000 2.403 168 H HA -0.078 4.477 4.556 -0.002 0.000 0.298 168 H C 2.373 177.595 175.328 -0.176 0.000 1.059 168 H CA 1.070 57.096 56.048 -0.037 0.000 1.363 168 H CB 0.261 29.932 29.762 -0.151 0.000 1.410 168 H HN 0.370 nan 8.280 nan 0.000 0.528 169 R N 0.764 121.242 120.500 -0.037 0.000 2.189 169 R HA -0.020 4.318 4.340 -0.003 0.000 0.218 169 R C 0.997 177.240 176.300 -0.095 0.000 1.074 169 R CA 1.070 57.120 56.100 -0.083 0.000 0.991 169 R CB -0.086 30.183 30.300 -0.052 0.000 0.883 169 R HN 0.147 nan 8.270 nan 0.000 0.457 170 N N 1.447 120.056 118.700 -0.151 0.000 2.370 170 N HA 0.053 4.791 4.740 -0.003 0.000 0.198 170 N C -0.498 174.991 175.510 -0.034 0.000 1.156 170 N CA 0.096 53.052 53.050 -0.157 0.000 0.839 170 N CB 0.280 38.551 38.487 -0.359 0.000 0.989 170 N HN 0.249 nan 8.380 nan 0.000 0.468 171 R N -0.810 119.728 120.500 0.063 0.000 3.525 171 R HA -0.117 4.221 4.340 -0.003 0.000 0.276 171 R C -0.864 175.520 176.300 0.141 0.000 1.116 171 R CA 0.241 56.464 56.100 0.205 0.000 0.745 171 R CB -2.533 27.839 30.300 0.120 0.000 1.185 171 R HN -0.066 nan 8.270 nan 0.000 0.454 172 V N 2.162 122.171 119.914 0.159 0.000 2.459 172 V HA 0.491 4.609 4.120 -0.003 0.000 0.295 172 V C 0.676 176.836 176.094 0.111 0.000 1.029 172 V CA -0.678 61.690 62.300 0.113 0.000 0.874 172 V CB 2.056 33.975 31.823 0.161 0.000 0.985 172 V HN 0.175 nan 8.190 nan 0.000 0.438 173 I N 3.977 124.536 120.570 -0.018 0.000 2.336 173 I HA 0.361 4.530 4.170 -0.003 0.000 0.292 173 I C 1.321 177.531 176.117 0.154 0.000 0.991 173 I CA -0.538 60.764 61.300 0.003 0.000 1.227 173 I CB 1.130 39.021 38.000 -0.182 0.000 1.366 173 I HN 0.739 nan 8.210 nan 0.000 0.466 174 H N 7.242 126.403 119.070 0.153 0.000 2.307 174 H HA 0.009 4.564 4.556 -0.003 0.000 0.303 174 H C 0.907 176.251 175.328 0.027 0.000 1.073 174 H CA 1.706 57.810 56.048 0.093 0.000 1.338 174 H CB 0.449 30.234 29.762 0.038 0.000 1.389 174 H HN 0.655 nan 8.280 nan 0.000 0.503 175 R N -0.748 119.816 120.500 0.107 0.000 3.785 175 R HA -0.157 4.181 4.340 -0.003 0.000 0.476 175 R C -0.520 175.775 176.300 -0.008 0.000 0.905 175 R CA 1.154 57.261 56.100 0.011 0.000 1.412 175 R CB -1.484 28.784 30.300 -0.053 0.000 2.077 175 R HN 0.325 nan 8.270 nan 0.000 0.504 176 D N 0.593 121.016 120.400 0.039 0.000 2.992 176 D HA 0.245 4.884 4.640 -0.003 0.000 0.372 176 D C -0.554 175.916 176.300 0.283 0.000 1.374 176 D CA -0.192 53.850 54.000 0.070 0.000 0.769 176 D CB 0.279 41.019 40.800 -0.100 0.000 1.215 176 D HN 0.096 nan 8.370 nan 0.000 0.473 177 L N 2.007 123.425 121.223 0.324 0.000 2.477 177 L HA 0.217 4.555 4.340 -0.003 0.000 0.272 177 L C 0.746 177.718 176.870 0.169 0.000 1.157 177 L CA 0.548 55.468 54.840 0.134 0.000 0.889 177 L CB 0.218 42.319 42.059 0.069 0.000 1.158 177 L HN 0.139 nan 8.230 nan 0.000 0.473 178 K N 2.175 122.622 120.400 0.079 0.000 2.571 178 K HA 0.378 4.696 4.320 -0.003 0.000 0.289 178 K C 0.204 176.793 176.600 -0.019 0.000 1.028 178 K CA -1.010 55.339 56.287 0.102 0.000 0.895 178 K CB 1.035 33.479 32.500 -0.093 0.000 1.534 178 K HN 0.206 nan 8.250 nan 0.000 0.421 179 L N 0.473 121.684 121.223 -0.021 0.000 2.083 179 L HA -0.062 4.277 4.340 -0.003 0.000 0.209 179 L C 2.202 178.932 176.870 -0.233 0.000 1.083 179 L CA 2.028 56.797 54.840 -0.118 0.000 0.752 179 L CB -0.647 41.341 42.059 -0.118 0.000 0.899 179 L HN 1.044 nan 8.230 nan 0.000 0.433 180 G N -0.758 107.902 108.800 -0.235 0.000 2.534 180 G HA2 -0.166 3.793 3.960 -0.003 0.000 0.217 180 G HA3 -0.166 3.793 3.960 -0.003 0.000 0.217 180 G C 1.192 175.807 174.900 -0.474 0.000 1.128 180 G CA 0.175 45.089 45.100 -0.310 0.000 0.784 180 G HN 0.287 nan 8.290 nan 0.000 0.542 181 N N 0.046 118.533 118.700 -0.354 0.000 2.270 181 N HA 0.183 4.921 4.740 -0.003 0.000 0.198 181 N C -0.185 175.102 175.510 -0.371 0.000 1.117 181 N CA 0.078 52.955 53.050 -0.287 0.000 0.845 181 N CB 0.532 38.994 38.487 -0.042 0.000 0.980 181 N HN 0.214 nan 8.380 nan 0.000 0.486 182 L N 1.060 121.976 121.223 -0.512 0.000 2.324 182 L HA 0.440 4.779 4.340 -0.003 0.000 0.274 182 L C -0.733 175.920 176.870 -0.360 0.000 1.012 182 L CA -0.580 54.084 54.840 -0.293 0.000 0.859 182 L CB 0.483 42.430 42.059 -0.187 0.000 1.224 182 L HN -0.179 nan 8.230 nan 0.000 0.429 183 F N 3.078 123.033 119.950 0.008 0.000 2.399 183 F HA 0.553 5.078 4.527 -0.003 0.000 0.328 183 F C 0.182 176.012 175.800 0.051 0.000 1.084 183 F CA -0.578 57.437 58.000 0.025 0.000 1.053 183 F CB 1.296 40.324 39.000 0.046 0.000 1.209 183 F HN 0.173 nan 8.300 nan 0.000 0.502 184 L N 2.524 123.888 121.223 0.235 0.000 2.333 184 L HA 0.387 4.725 4.340 -0.003 0.000 0.280 184 L C -0.036 176.940 176.870 0.177 0.000 1.004 184 L CA -0.735 54.217 54.840 0.186 0.000 0.820 184 L CB 1.447 43.583 42.059 0.129 0.000 1.247 184 L HN 0.751 nan 8.230 nan 0.000 0.416 185 N N 0.847 119.649 118.700 0.170 0.000 2.374 185 N HA 0.032 4.770 4.740 -0.003 0.000 0.284 185 N C 0.542 176.116 175.510 0.107 0.000 1.280 185 N CA -0.678 52.444 53.050 0.121 0.000 0.963 185 N CB 0.923 39.472 38.487 0.104 0.000 1.141 185 N HN 0.497 nan 8.380 nan 0.000 0.565 186 E N -0.519 119.725 120.200 0.074 0.000 2.204 186 E HA -0.137 4.212 4.350 -0.003 0.000 0.195 186 E C 0.253 176.898 176.600 0.074 0.000 0.990 186 E CA 1.317 57.753 56.400 0.061 0.000 0.821 186 E CB -0.220 29.501 29.700 0.035 0.000 0.750 186 E HN 0.486 nan 8.360 nan 0.000 0.477 187 D N -0.436 120.020 120.400 0.094 0.000 2.328 187 D HA 0.020 4.658 4.640 -0.003 0.000 0.221 187 D C 0.040 176.435 176.300 0.157 0.000 1.072 187 D CA -0.022 54.042 54.000 0.106 0.000 0.850 187 D CB 0.362 41.225 40.800 0.105 0.000 0.922 187 D HN 0.044 nan 8.370 nan 0.000 0.516 188 L N 1.059 122.396 121.223 0.190 0.000 3.608 188 L HA -0.229 4.110 4.340 -0.003 0.000 0.422 188 L C 0.022 177.151 176.870 0.432 0.000 1.260 188 L CA 0.628 55.647 54.840 0.299 0.000 0.889 188 L CB -1.903 40.316 42.059 0.267 0.000 1.821 188 L HN 0.093 nan 8.230 nan 0.000 0.884 189 E N -0.817 119.584 120.200 0.334 0.000 2.216 189 E HA 0.552 4.900 4.350 -0.003 0.000 0.279 189 E C 0.046 176.842 176.600 0.325 0.000 0.997 189 E CA -0.900 55.707 56.400 0.346 0.000 0.817 189 E CB 1.981 31.855 29.700 0.290 0.000 1.096 189 E HN 0.056 nan 8.360 nan 0.000 0.393 190 V N 3.247 123.342 119.914 0.302 0.000 2.583 190 V HA 0.130 4.248 4.120 -0.003 0.000 0.287 190 V C -0.043 176.231 176.094 0.300 0.000 1.051 190 V CA -0.022 62.415 62.300 0.229 0.000 1.010 190 V CB 0.715 32.591 31.823 0.087 0.000 0.988 190 V HN 0.584 nan 8.190 nan 0.000 0.478 191 K N 4.423 124.984 120.400 0.267 0.000 2.579 191 K HA 0.542 4.861 4.320 -0.003 0.000 0.250 191 K C -0.889 175.895 176.600 0.306 0.000 0.952 191 K CA -0.275 56.191 56.287 0.298 0.000 0.857 191 K CB 1.626 34.300 32.500 0.290 0.000 1.123 191 K HN 0.543 nan 8.250 nan 0.000 0.433 192 I N 2.617 123.330 120.570 0.239 0.000 2.533 192 I HA 0.200 4.368 4.170 -0.003 0.000 0.284 192 I C 0.928 177.190 176.117 0.242 0.000 1.109 192 I CA 0.336 61.713 61.300 0.129 0.000 1.412 192 I CB 0.734 38.745 38.000 0.017 0.000 1.396 192 I HN 0.655 nan 8.210 nan 0.000 0.543 193 G N 3.185 112.114 108.800 0.215 0.000 2.816 193 G HA2 0.450 4.409 3.960 -0.003 0.000 0.288 193 G HA3 0.450 4.409 3.960 -0.003 0.000 0.288 193 G C -0.924 173.965 174.900 -0.018 0.000 1.334 193 G CA -0.401 44.830 45.100 0.219 0.000 0.978 193 G HN 0.622 nan 8.290 nan 0.000 0.493 194 D N -1.732 118.645 120.400 -0.038 0.000 3.729 194 D HA -0.175 4.463 4.640 -0.003 0.000 0.242 194 D C -0.353 175.779 176.300 -0.281 0.000 1.091 194 D CA 0.239 54.206 54.000 -0.056 0.000 1.096 194 D CB -1.186 39.643 40.800 0.049 0.000 0.901 194 D HN 0.257 nan 8.370 nan 0.000 0.416 195 F N 0.772 120.671 119.950 -0.085 0.000 2.777 195 F HA 0.379 4.904 4.527 -0.003 0.000 0.291 195 F C 2.185 177.907 175.800 -0.130 0.000 1.187 195 F CA 0.179 58.117 58.000 -0.103 0.000 1.406 195 F CB 0.456 39.452 39.000 -0.006 0.000 0.982 195 F HN 0.372 nan 8.300 nan 0.000 0.509 196 G N -0.018 108.735 108.800 -0.078 0.000 2.443 196 G HA2 -0.114 3.845 3.960 -0.003 0.000 0.219 196 G HA3 -0.114 3.845 3.960 -0.003 0.000 0.219 196 G C 1.352 176.193 174.900 -0.097 0.000 1.131 196 G CA 0.437 45.497 45.100 -0.066 0.000 0.775 196 G HN 0.409 nan 8.290 nan 0.000 0.547 197 L N 0.535 121.655 121.223 -0.172 0.000 2.667 197 L HA 0.415 4.753 4.340 -0.003 0.000 0.232 197 L C 1.392 178.188 176.870 -0.124 0.000 1.138 197 L CA -0.520 54.232 54.840 -0.146 0.000 0.921 197 L CB 0.126 42.082 42.059 -0.171 0.000 1.180 197 L HN 0.169 nan 8.230 nan 0.000 0.487 198 A N 0.160 122.920 122.820 -0.101 0.000 2.386 198 A HA 0.494 4.813 4.320 -0.003 0.000 0.248 198 A C 0.177 177.771 177.584 0.017 0.000 1.082 198 A CA 0.337 52.374 52.037 0.000 0.000 0.789 198 A CB 0.735 19.862 19.000 0.211 0.000 1.025 198 A HN 0.119 nan 8.150 nan 0.000 0.490 199 T N 0.419 114.979 114.554 0.010 0.000 2.864 199 T HA 0.491 4.840 4.350 -0.003 0.000 0.299 199 T C -1.154 173.516 174.700 -0.050 0.000 1.166 199 T CA -0.741 61.341 62.100 -0.031 0.000 1.007 199 T CB 1.052 69.880 68.868 -0.067 0.000 1.219 199 T HN 0.585 nan 8.240 nan 0.000 0.506 200 K N 2.406 122.766 120.400 -0.066 0.000 2.244 200 K HA 0.524 4.842 4.320 -0.003 0.000 0.260 200 K C -0.840 175.683 176.600 -0.128 0.000 0.951 200 K CA -0.649 55.595 56.287 -0.072 0.000 0.826 200 K CB 1.832 34.309 32.500 -0.039 0.000 1.108 200 K HN 0.447 nan 8.250 nan 0.000 0.433 201 V N 5.254 125.065 119.914 -0.173 0.000 2.381 201 V HA -0.012 4.106 4.120 -0.003 0.000 0.257 201 V C 1.216 177.248 176.094 -0.104 0.000 1.057 201 V CA 0.229 62.395 62.300 -0.223 0.000 1.013 201 V CB 0.435 32.080 31.823 -0.296 0.000 1.069 201 V HN 0.709 nan 8.190 nan 0.000 0.484 202 E N 4.066 124.211 120.200 -0.092 0.000 2.216 202 E HA -0.009 4.340 4.350 -0.003 0.000 0.192 202 E C 0.188 176.859 176.600 0.119 0.000 0.988 202 E CA 0.847 57.265 56.400 0.029 0.000 0.834 202 E CB 0.140 29.896 29.700 0.093 0.000 0.772 202 E HN 0.867 nan 8.360 nan 0.000 0.479 203 Y N -1.646 118.643 120.300 -0.018 0.000 2.655 203 Y HA 0.564 5.112 4.550 -0.003 0.000 0.336 203 Y C -0.822 175.080 175.900 0.005 0.000 1.154 203 Y CA -1.654 56.442 58.100 -0.006 0.000 1.055 203 Y CB 0.678 39.129 38.460 -0.014 0.000 1.295 203 Y HN -0.399 nan 8.280 nan 0.000 0.465 204 D N 1.036 121.551 120.400 0.193 0.000 2.351 204 D HA 0.355 4.993 4.640 -0.003 0.000 0.251 204 D C 0.971 177.308 176.300 0.061 0.000 1.137 204 D CA 1.878 55.934 54.000 0.093 0.000 0.879 204 D CB 1.126 41.992 40.800 0.110 0.000 1.181 204 D HN 1.119 nan 8.370 nan 0.000 0.448 205 G N 2.967 111.761 108.800 -0.011 0.000 2.203 205 G HA2 -0.323 3.636 3.960 -0.003 0.000 0.263 205 G HA3 -0.323 3.636 3.960 -0.003 0.000 0.263 205 G C 0.361 175.179 174.900 -0.138 0.000 1.012 205 G CA 0.681 45.765 45.100 -0.027 0.000 0.749 205 G HN 0.644 nan 8.290 nan 0.000 0.512 206 E N 0.345 120.294 120.200 -0.417 0.000 2.344 206 E HA 0.374 4.723 4.350 -0.003 0.000 0.270 206 E C 0.213 176.577 176.600 -0.394 0.000 1.021 206 E CA -0.595 55.388 56.400 -0.695 0.000 0.887 206 E CB 0.367 29.299 29.700 -1.281 0.000 0.997 206 E HN 0.160 nan 8.360 nan 0.000 0.429 207 R N 4.359 124.691 120.500 -0.281 0.000 2.288 207 R HA 0.259 4.598 4.340 -0.003 0.000 0.326 207 R C -0.471 175.640 176.300 -0.314 0.000 0.959 207 R CA -0.811 55.133 56.100 -0.260 0.000 0.834 207 R CB 1.022 31.231 30.300 -0.151 0.000 1.157 207 R HN 0.464 nan 8.270 nan 0.000 0.470 208 K N 2.820 122.922 120.400 -0.495 0.000 2.412 208 K HA 0.071 4.389 4.320 -0.003 0.000 0.281 208 K C 0.826 177.134 176.600 -0.487 0.000 1.027 208 K CA 0.033 55.987 56.287 -0.554 0.000 0.989 208 K CB 1.170 33.197 32.500 -0.789 0.000 0.935 208 K HN 0.349 nan 8.250 nan 0.000 0.475 209 K N 0.775 121.042 120.400 -0.222 0.000 2.360 209 K HA 0.135 4.454 4.320 -0.003 0.000 0.196 209 K C 0.171 176.766 176.600 -0.008 0.000 1.049 209 K CA 0.117 56.352 56.287 -0.086 0.000 1.049 209 K CB 0.850 33.313 32.500 -0.060 0.000 0.881 209 K HN 0.207 nan 8.250 nan 0.000 0.542 210 V N 2.109 122.020 119.914 -0.004 0.000 2.540 210 V HA 0.421 4.539 4.120 -0.003 0.000 0.302 210 V C -0.719 175.420 176.094 0.074 0.000 1.035 210 V CA -0.779 61.538 62.300 0.029 0.000 0.873 210 V CB 2.435 34.260 31.823 0.004 0.000 0.992 210 V HN 0.081 nan 8.190 nan 0.000 0.428 211 L N 4.942 126.199 121.223 0.056 0.000 2.573 211 L HA 0.434 4.772 4.340 -0.003 0.000 0.260 211 L C -0.694 176.175 176.870 -0.002 0.000 0.997 211 L CA -0.195 54.660 54.840 0.026 0.000 0.890 211 L CB 1.082 43.129 42.059 -0.020 0.000 1.179 211 L HN 0.828 nan 8.230 nan 0.000 0.439 212 C N 5.054 124.361 119.300 0.013 0.000 2.218 212 C HA 0.813 5.271 4.460 -0.003 0.000 0.353 212 C C 0.843 175.819 174.990 -0.024 0.000 1.070 212 C CA 0.791 59.821 59.018 0.020 0.000 1.497 212 C CB -1.678 26.107 27.740 0.074 0.000 1.951 212 C HN 1.023 nan 8.230 nan 0.000 0.493 213 G N 3.861 112.640 108.800 -0.034 0.000 2.361 213 G HA2 0.297 4.256 3.960 -0.003 0.000 0.305 213 G HA3 0.297 4.256 3.960 -0.003 0.000 0.305 213 G C -0.916 173.948 174.900 -0.061 0.000 1.367 213 G CA -0.457 44.608 45.100 -0.058 0.000 0.951 213 G HN 0.465 nan 8.290 nan 0.000 0.615 214 T N 2.878 117.394 114.554 -0.064 0.000 3.009 214 T HA 0.586 4.935 4.350 -0.003 0.000 0.346 214 T C -2.445 172.213 174.700 -0.069 0.000 1.092 214 T CA -0.553 61.514 62.100 -0.054 0.000 1.080 214 T CB 1.547 70.410 68.868 -0.008 0.000 1.037 214 T HN 0.468 nan 8.240 nan 0.000 0.487 215 P HA 0.127 nan 4.420 nan 0.000 0.267 215 P C 1.060 178.314 177.300 -0.077 0.000 1.200 215 P CA -0.240 62.808 63.100 -0.087 0.000 0.772 215 P CB 0.713 32.359 31.700 -0.090 0.000 0.855 216 N N 1.199 119.822 118.700 -0.128 0.000 2.062 216 N HA -0.135 4.603 4.740 -0.003 0.000 0.191 216 N C -0.071 175.325 175.510 -0.191 0.000 1.042 216 N CA 1.206 54.112 53.050 -0.240 0.000 0.845 216 N CB -0.078 38.130 38.487 -0.464 0.000 1.024 216 N HN 0.367 nan 8.380 nan 0.000 0.424 217 Y N 1.366 121.714 120.300 0.079 0.000 2.812 217 Y HA 0.367 4.916 4.550 -0.003 0.000 0.354 217 Y C 0.144 176.163 175.900 0.199 0.000 1.276 217 Y CA -0.652 57.550 58.100 0.170 0.000 1.639 217 Y CB -0.392 38.155 38.460 0.145 0.000 1.741 217 Y HN 0.080 nan 8.280 nan 0.000 0.479 218 I N 1.761 122.416 120.570 0.142 0.000 2.496 218 I HA 0.445 4.613 4.170 -0.003 0.000 0.285 218 I C 0.447 176.321 176.117 -0.405 0.000 1.080 218 I CA -0.256 60.963 61.300 -0.136 0.000 1.404 218 I CB 0.527 38.366 38.000 -0.268 0.000 1.403 218 I HN 0.465 nan 8.210 nan 0.000 0.539 219 A N 9.359 131.802 122.820 -0.628 0.000 2.366 219 A HA 0.416 4.734 4.320 -0.003 0.000 0.249 219 A C -1.603 175.413 177.584 -0.948 0.000 1.084 219 A CA -1.152 50.158 52.037 -1.211 0.000 0.794 219 A CB -0.224 18.328 19.000 -0.747 0.000 1.034 219 A HN 0.704 nan 8.150 nan 0.000 0.491 220 P HA -0.181 nan 4.420 nan 0.000 0.222 220 P C 0.882 177.930 177.300 -0.419 0.000 1.147 220 P CA 1.490 64.201 63.100 -0.650 0.000 0.790 220 P CB 0.130 31.477 31.700 -0.589 0.000 0.780 221 E N 0.074 120.045 120.200 -0.381 0.000 2.299 221 E HA -0.026 4.322 4.350 -0.003 0.000 0.193 221 E C 1.807 178.277 176.600 -0.217 0.000 0.998 221 E CA 0.623 56.886 56.400 -0.227 0.000 0.851 221 E CB -1.124 28.490 29.700 -0.144 0.000 0.795 221 E HN 0.088 nan 8.360 nan 0.000 0.492 222 V N 1.807 121.518 119.914 -0.339 0.000 2.379 222 V HA -0.189 3.930 4.120 -0.003 0.000 0.245 222 V C 2.591 178.505 176.094 -0.299 0.000 1.044 222 V CA 1.212 63.292 62.300 -0.367 0.000 1.036 222 V CB -0.499 31.018 31.823 -0.509 0.000 0.664 222 V HN 0.183 nan 8.190 nan 0.000 0.453 223 L N 0.829 121.839 121.223 -0.355 0.000 2.056 223 L HA -0.107 4.231 4.340 -0.003 0.000 0.207 223 L C 2.534 179.278 176.870 -0.211 0.000 1.078 223 L CA 1.840 56.478 54.840 -0.337 0.000 0.749 223 L CB -0.576 41.231 42.059 -0.420 0.000 0.901 223 L HN 0.543 nan 8.230 nan 0.000 0.433 224 S N -1.409 114.179 115.700 -0.187 0.000 2.603 224 S HA -0.046 4.422 4.470 -0.003 0.000 0.220 224 S C 0.945 175.489 174.600 -0.093 0.000 0.967 224 S CA 0.064 58.191 58.200 -0.123 0.000 0.920 224 S CB -0.010 63.121 63.200 -0.115 0.000 0.773 224 S HN 0.280 nan 8.310 nan 0.000 0.529 225 K N 0.276 120.616 120.400 -0.099 0.000 3.129 225 K HA -0.141 4.177 4.320 -0.003 0.000 0.273 225 K C 0.608 177.185 176.600 -0.038 0.000 1.123 225 K CA 0.951 57.203 56.287 -0.059 0.000 0.800 225 K CB -1.728 30.741 32.500 -0.052 0.000 1.238 225 K HN 0.493 nan 8.250 nan 0.000 0.492 226 K N -0.163 120.211 120.400 -0.043 0.000 2.365 226 K HA 0.142 4.460 4.320 -0.003 0.000 0.197 226 K C 0.714 177.299 176.600 -0.025 0.000 1.042 226 K CA 0.561 56.827 56.287 -0.036 0.000 0.987 226 K CB 0.584 33.056 32.500 -0.046 0.000 0.779 226 K HN 0.488 nan 8.250 nan 0.000 0.484 227 G N 1.489 110.286 108.800 -0.004 0.000 2.640 227 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.686 227 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.686 227 G C -1.396 173.512 174.900 0.013 0.000 1.229 227 G CA -0.760 44.319 45.100 -0.035 0.000 0.796 227 G HN 0.501 nan 8.290 nan 0.000 0.654 228 H N -1.619 117.380 119.070 -0.118 0.000 3.042 228 H HA 0.908 5.462 4.556 -0.003 0.000 0.346 228 H C 0.006 175.232 175.328 -0.169 0.000 1.294 228 H CA -0.131 55.839 56.048 -0.130 0.000 1.141 228 H CB 1.442 31.121 29.762 -0.138 0.000 1.872 228 H HN 1.199 nan 8.280 nan 0.000 0.541 229 S N 0.006 115.671 115.700 -0.059 0.000 4.185 229 S HA 0.269 4.737 4.470 -0.003 0.000 0.278 229 S C 0.100 174.605 174.600 -0.159 0.000 1.080 229 S CA -0.521 57.529 58.200 -0.249 0.000 1.356 229 S CB -0.211 62.838 63.200 -0.251 0.000 1.483 229 S HN 0.421 nan 8.310 nan 0.000 0.715 230 F N 2.078 122.005 119.950 -0.037 0.000 2.216 230 F HA 0.047 4.572 4.527 -0.002 0.000 0.300 230 F C 2.215 178.115 175.800 0.167 0.000 1.085 230 F CA 1.575 59.553 58.000 -0.037 0.000 1.326 230 F CB -0.592 38.362 39.000 -0.076 0.000 1.027 230 F HN 0.497 nan 8.300 nan 0.000 0.497 231 E N 0.073 120.454 120.200 0.302 0.000 2.209 231 E HA -0.161 4.187 4.350 -0.003 0.000 0.196 231 E C 2.293 179.030 176.600 0.228 0.000 0.993 231 E CA 1.035 57.581 56.400 0.245 0.000 0.819 231 E CB -0.602 29.201 29.700 0.171 0.000 0.745 231 E HN 0.183 nan 8.360 nan 0.000 0.477 232 V N 1.747 121.764 119.914 0.172 0.000 2.380 232 V HA -0.303 3.815 4.120 -0.003 0.000 0.251 232 V C 1.515 177.747 176.094 0.229 0.000 1.063 232 V CA 2.136 64.514 62.300 0.130 0.000 1.055 232 V CB -0.382 31.460 31.823 0.031 0.000 0.657 232 V HN 0.288 nan 8.190 nan 0.000 0.455 233 D N -0.489 120.077 120.400 0.278 0.000 2.183 233 D HA -0.082 4.557 4.640 -0.003 0.000 0.203 233 D C 2.108 178.534 176.300 0.209 0.000 0.969 233 D CA 1.029 55.197 54.000 0.280 0.000 0.842 233 D CB -0.097 40.948 40.800 0.408 0.000 0.957 233 D HN 0.356 nan 8.370 nan 0.000 0.484 234 V N 1.029 121.073 119.914 0.217 0.000 2.427 234 V HA -0.164 3.954 4.120 -0.003 0.000 0.248 234 V C 2.192 178.365 176.094 0.132 0.000 1.051 234 V CA 1.022 63.404 62.300 0.138 0.000 1.048 234 V CB -0.497 31.408 31.823 0.137 0.000 0.666 234 V HN 0.386 nan 8.190 nan 0.000 0.456 235 W N 1.396 122.711 121.300 0.025 0.000 2.333 235 W HA -0.241 4.419 4.660 -0.001 0.000 0.316 235 W C 2.386 178.886 176.519 -0.031 0.000 1.215 235 W CA 2.240 59.579 57.345 -0.010 0.000 1.278 235 W CB -0.500 28.949 29.460 -0.019 0.000 1.154 235 W HN 0.334 nan 8.180 nan 0.000 0.486 236 S N 1.188 117.016 115.700 0.214 0.000 2.402 236 S HA -0.163 4.306 4.470 -0.003 0.000 0.229 236 S C 1.790 176.331 174.600 -0.098 0.000 1.021 236 S CA 1.581 59.849 58.200 0.112 0.000 0.974 236 S CB -0.461 62.902 63.200 0.272 0.000 0.800 236 S HN 0.283 nan 8.310 nan 0.000 0.484 237 I N 1.469 122.005 120.570 -0.056 0.000 2.493 237 I HA -0.087 4.082 4.170 -0.003 0.000 0.254 237 I C 2.553 178.568 176.117 -0.170 0.000 1.160 237 I CA 0.908 62.157 61.300 -0.085 0.000 1.445 237 I CB -0.594 37.390 38.000 -0.027 0.000 1.086 237 I HN 0.351 nan 8.210 nan 0.000 0.433 238 G N -0.105 108.545 108.800 -0.250 0.000 2.421 238 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.217 238 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.217 238 G C 1.653 176.286 174.900 -0.445 0.000 1.143 238 G CA 0.681 45.580 45.100 -0.335 0.000 0.784 238 G HN 0.396 nan 8.290 nan 0.000 0.541 239 C N 0.258 119.193 119.300 -0.608 0.000 2.440 239 C HA 0.129 4.588 4.460 -0.003 0.000 0.278 239 C C 2.790 177.387 174.990 -0.655 0.000 1.295 239 C CA 0.207 58.772 59.018 -0.756 0.000 1.738 239 C CB -0.882 26.195 27.740 -1.105 0.000 1.987 239 C HN 0.463 nan 8.230 nan 0.000 0.492 240 I N 0.525 120.781 120.570 -0.525 0.000 2.252 240 I HA -0.269 3.900 4.170 -0.003 0.000 0.245 240 I C 2.653 178.689 176.117 -0.134 0.000 1.102 240 I CA 1.638 62.776 61.300 -0.270 0.000 1.385 240 I CB -0.414 37.504 38.000 -0.136 0.000 1.064 240 I HN 0.344 nan 8.210 nan 0.000 0.414 241 M N -0.162 119.354 119.600 -0.140 0.000 2.080 241 M HA -0.316 4.162 4.480 -0.003 0.000 0.260 241 M C 2.460 178.695 176.300 -0.107 0.000 1.068 241 M CA 2.046 57.276 55.300 -0.118 0.000 1.109 241 M CB -0.367 32.120 32.600 -0.188 0.000 1.342 241 M HN 0.221 nan 8.290 nan 0.000 0.405 242 Y N 0.699 120.844 120.300 -0.258 0.000 2.128 242 Y HA -0.254 4.295 4.550 -0.002 0.000 0.284 242 Y C 2.188 178.007 175.900 -0.135 0.000 1.154 242 Y CA 2.529 60.494 58.100 -0.225 0.000 1.149 242 Y CB -0.688 37.581 38.460 -0.317 0.000 0.976 242 Y HN 0.282 nan 8.280 nan 0.000 0.505 243 T N 0.897 115.515 114.554 0.107 0.000 2.821 243 T HA -0.133 4.216 4.350 -0.003 0.000 0.267 243 T C 1.992 176.777 174.700 0.142 0.000 1.046 243 T CA 1.522 63.714 62.100 0.153 0.000 1.139 243 T CB -0.382 68.549 68.868 0.104 0.000 0.871 243 T HN 0.300 nan 8.240 nan 0.000 0.454 244 L N -0.032 121.240 121.223 0.081 0.000 2.217 244 L HA 0.112 4.450 4.340 -0.003 0.000 0.211 244 L C 2.205 179.107 176.870 0.053 0.000 1.107 244 L CA 0.899 55.801 54.840 0.103 0.000 0.783 244 L CB -0.297 41.825 42.059 0.106 0.000 0.919 244 L HN 0.268 nan 8.230 nan 0.000 0.442 245 L N -1.650 119.559 121.223 -0.024 0.000 2.253 245 L HA -0.026 4.312 4.340 -0.003 0.000 0.205 245 L C 2.139 178.964 176.870 -0.076 0.000 1.078 245 L CA 0.251 55.060 54.840 -0.051 0.000 0.805 245 L CB 0.103 42.092 42.059 -0.116 0.000 0.963 245 L HN -0.020 nan 8.230 nan 0.000 0.459 246 V N -0.869 118.932 119.914 -0.188 0.000 2.992 246 V HA 0.216 4.334 4.120 -0.003 0.000 0.250 246 V C 1.633 177.694 176.094 -0.055 0.000 1.090 246 V CA 1.086 63.263 62.300 -0.205 0.000 1.101 246 V CB -0.010 31.436 31.823 -0.628 0.000 0.743 246 V HN 0.620 nan 8.190 nan 0.000 0.468 247 G N 1.375 110.168 108.800 -0.012 0.000 2.157 247 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.248 247 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.248 247 G C 0.179 175.145 174.900 0.111 0.000 0.979 247 G CA 0.517 45.610 45.100 -0.011 0.000 0.650 247 G HN 0.758 nan 8.290 nan 0.000 0.529 248 K N -0.650 119.865 120.400 0.192 0.000 2.532 248 K HA 0.701 5.019 4.320 -0.003 0.000 0.265 248 K C -3.440 173.348 176.600 0.313 0.000 0.948 248 K CA -2.196 54.248 56.287 0.262 0.000 0.842 248 K CB 2.794 35.403 32.500 0.180 0.000 1.392 248 K HN -0.038 nan 8.250 nan 0.000 0.436 249 P HA 0.119 nan 4.420 nan 0.000 0.271 249 P C -2.082 175.207 177.300 -0.019 0.000 1.218 249 P CA -1.344 61.865 63.100 0.183 0.000 0.780 249 P CB 0.341 32.186 31.700 0.242 0.000 0.901 250 P HA -0.079 nan 4.420 nan 0.000 0.218 250 P C 0.284 177.036 177.300 -0.913 0.000 1.149 250 P CA 1.674 64.001 63.100 -1.290 0.000 0.817 250 P CB -0.059 30.493 31.700 -1.913 0.000 0.785 251 F N -0.772 119.116 119.950 -0.103 0.000 2.698 251 F HA 0.297 4.823 4.527 -0.002 0.000 0.304 251 F C 0.955 176.786 175.800 0.051 0.000 1.108 251 F CA -0.848 57.159 58.000 0.012 0.000 1.263 251 F CB -0.106 38.939 39.000 0.074 0.000 1.013 251 F HN -0.158 nan 8.300 nan 0.000 0.532 252 E N 2.117 122.407 120.200 0.150 0.000 2.376 252 E HA 0.253 4.602 4.350 -0.003 0.000 0.266 252 E C 0.192 176.847 176.600 0.092 0.000 1.009 252 E CA 0.213 56.686 56.400 0.121 0.000 0.902 252 E CB 0.779 30.538 29.700 0.099 0.000 0.972 252 E HN 0.307 nan 8.360 nan 0.000 0.439 253 T N -0.086 114.508 114.554 0.067 0.000 2.716 253 T HA 0.231 4.579 4.350 -0.003 0.000 0.286 253 T C 0.934 175.645 174.700 0.017 0.000 1.052 253 T CA -0.136 61.989 62.100 0.042 0.000 1.024 253 T CB 0.953 69.844 68.868 0.038 0.000 1.349 253 T HN 0.354 nan 8.240 nan 0.000 0.525 254 S N -1.228 114.477 115.700 0.007 0.000 2.453 254 S HA 0.105 4.574 4.470 -0.003 0.000 0.231 254 S C 0.912 175.496 174.600 -0.026 0.000 1.005 254 S CA -0.137 58.060 58.200 -0.005 0.000 0.949 254 S CB -0.761 62.438 63.200 -0.002 0.000 0.774 254 S HN 0.891 nan 8.310 nan 0.000 0.510 255 C N 1.416 120.693 119.300 -0.038 0.000 2.455 255 C HA 0.658 5.117 4.460 -0.003 0.000 0.320 255 C C 1.347 176.258 174.990 -0.132 0.000 1.226 255 C CA -1.089 57.884 59.018 -0.075 0.000 1.569 255 C CB 0.761 28.463 27.740 -0.063 0.000 2.200 255 C HN 0.481 nan 8.230 nan 0.000 0.491 256 L N 4.487 125.586 121.223 -0.207 0.000 2.093 256 L HA 0.075 4.414 4.340 -0.003 0.000 0.208 256 L C 2.131 178.580 176.870 -0.701 0.000 1.085 256 L CA 1.992 56.593 54.840 -0.399 0.000 0.755 256 L CB -0.378 41.448 42.059 -0.389 0.000 0.904 256 L HN 0.667 nan 8.230 nan 0.000 0.435 257 K N -0.351 119.775 120.400 -0.457 0.000 2.228 257 K HA 0.001 4.320 4.320 -0.003 0.000 0.202 257 K C 1.978 178.491 176.600 -0.144 0.000 1.051 257 K CA 0.540 56.620 56.287 -0.344 0.000 0.960 257 K CB -0.234 32.175 32.500 -0.151 0.000 0.743 257 K HN 0.335 nan 8.250 nan 0.000 0.458 258 E N 0.477 120.610 120.200 -0.110 0.000 2.072 258 E HA -0.070 4.279 4.350 -0.003 0.000 0.191 258 E C 1.868 178.478 176.600 0.016 0.000 0.985 258 E CA 1.080 57.465 56.400 -0.025 0.000 0.801 258 E CB -0.305 29.387 29.700 -0.014 0.000 0.750 258 E HN 0.205 nan 8.360 nan 0.000 0.452 259 T N 1.191 115.734 114.554 -0.017 0.000 2.699 259 T HA -0.174 4.174 4.350 -0.003 0.000 0.268 259 T C 1.606 176.414 174.700 0.181 0.000 1.036 259 T CA 1.192 63.344 62.100 0.086 0.000 1.147 259 T CB -0.306 68.594 68.868 0.053 0.000 0.862 259 T HN 0.163 nan 8.240 nan 0.000 0.446 260 Y N 0.844 121.132 120.300 -0.020 0.000 2.352 260 Y HA 0.164 4.712 4.550 -0.003 0.000 0.292 260 Y C 2.150 178.008 175.900 -0.069 0.000 1.136 260 Y CA -0.407 57.650 58.100 -0.071 0.000 1.227 260 Y CB -0.955 37.463 38.460 -0.071 0.000 0.991 260 Y HN 0.224 nan 8.280 nan 0.000 0.545 261 L N -0.639 120.660 121.223 0.127 0.000 2.156 261 L HA -0.156 4.183 4.340 -0.003 0.000 0.208 261 L C 2.467 179.382 176.870 0.076 0.000 1.095 261 L CA 0.882 55.766 54.840 0.073 0.000 0.770 261 L CB -0.254 41.839 42.059 0.058 0.000 0.914 261 L HN 0.099 nan 8.230 nan 0.000 0.439 262 R N 0.062 120.631 120.500 0.114 0.000 2.090 262 R HA -0.066 4.272 4.340 -0.003 0.000 0.228 262 R C 2.168 178.525 176.300 0.095 0.000 1.110 262 R CA 1.190 57.406 56.100 0.193 0.000 0.973 262 R CB -0.410 30.098 30.300 0.347 0.000 0.869 262 R HN 0.369 nan 8.270 nan 0.000 0.440 263 I N 1.219 121.701 120.570 -0.147 0.000 2.252 263 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 263 I C 2.750 178.737 176.117 -0.218 0.000 1.102 263 I CA 1.206 62.239 61.300 -0.446 0.000 1.385 263 I CB -0.284 37.422 38.000 -0.489 0.000 1.064 263 I HN 0.129 nan 8.210 nan 0.000 0.414 264 K N 1.687 122.011 120.400 -0.128 0.000 2.032 264 K HA -0.209 4.110 4.320 -0.003 0.000 0.209 264 K C 1.938 178.529 176.600 -0.015 0.000 1.048 264 K CA 1.627 57.862 56.287 -0.087 0.000 0.927 264 K CB -0.006 32.463 32.500 -0.053 0.000 0.712 264 K HN 0.216 nan 8.250 nan 0.000 0.441 265 K N 0.363 120.785 120.400 0.037 0.000 2.486 265 K HA -0.029 4.290 4.320 -0.003 0.000 0.194 265 K C 0.244 176.926 176.600 0.136 0.000 1.033 265 K CA 0.348 56.681 56.287 0.075 0.000 1.004 265 K CB -0.153 32.396 32.500 0.083 0.000 0.798 265 K HN 0.359 nan 8.250 nan 0.000 0.495 266 N N 2.004 120.822 118.700 0.197 0.000 2.758 266 N HA -0.186 4.552 4.740 -0.003 0.000 0.248 266 N C -1.036 174.763 175.510 0.483 0.000 1.076 266 N CA 0.237 53.518 53.050 0.385 0.000 0.696 266 N CB -0.675 38.002 38.487 0.317 0.000 0.979 266 N HN 0.349 nan 8.380 nan 0.000 0.550 267 E N 1.492 121.985 120.200 0.490 0.000 1.998 267 E HA 0.224 4.572 4.350 -0.003 0.000 0.257 267 E C -0.800 176.033 176.600 0.390 0.000 1.038 267 E CA -0.549 56.052 56.400 0.335 0.000 0.869 267 E CB 0.185 30.024 29.700 0.232 0.000 1.135 267 E HN 0.397 nan 8.360 nan 0.000 0.430 268 Y N 0.386 120.708 120.300 0.036 0.000 2.689 268 Y HA 0.689 5.237 4.550 -0.003 0.000 0.333 268 Y C -1.082 174.752 175.900 -0.110 0.000 1.190 268 Y CA -1.265 56.709 58.100 -0.209 0.000 1.063 268 Y CB 1.023 39.057 38.460 -0.709 0.000 1.294 268 Y HN 0.118 nan 8.280 nan 0.000 0.466 269 S N 1.101 116.733 115.700 -0.114 0.000 2.556 269 S HA 0.765 5.234 4.470 -0.003 0.000 0.271 269 S C -1.706 172.964 174.600 0.117 0.000 1.135 269 S CA -0.810 57.310 58.200 -0.134 0.000 0.858 269 S CB 1.352 64.504 63.200 -0.079 0.000 1.114 269 S HN 0.785 nan 8.310 nan 0.000 0.468 270 I N 2.607 123.194 120.570 0.028 0.000 2.339 270 I HA 0.392 4.560 4.170 -0.003 0.000 0.290 270 I C -2.257 173.788 176.117 -0.120 0.000 0.994 270 I CA -2.318 58.989 61.300 0.013 0.000 1.191 270 I CB 1.482 39.476 38.000 -0.009 0.000 1.343 270 I HN 0.507 nan 8.210 nan 0.000 0.458 271 P HA 0.005 nan 4.420 nan 0.000 0.266 271 P C 0.313 177.418 177.300 -0.325 0.000 1.193 271 P CA -0.230 62.713 63.100 -0.262 0.000 0.770 271 P CB 0.563 32.019 31.700 -0.406 0.000 0.836 272 K N 1.500 121.790 120.400 -0.184 0.000 2.288 272 K HA -0.123 4.195 4.320 -0.003 0.000 0.201 272 K C 1.766 178.301 176.600 -0.108 0.000 1.048 272 K CA 1.302 57.519 56.287 -0.116 0.000 0.956 272 K CB -0.700 31.776 32.500 -0.040 0.000 0.746 272 K HN 0.715 nan 8.250 nan 0.000 0.461 273 H N -0.276 118.768 119.070 -0.043 0.000 2.495 273 H HA 0.042 4.597 4.556 -0.003 0.000 0.287 273 H C 0.437 175.737 175.328 -0.046 0.000 1.033 273 H CA -0.037 55.988 56.048 -0.039 0.000 1.307 273 H CB -0.057 29.682 29.762 -0.038 0.000 1.401 273 H HN -0.099 nan 8.280 nan 0.000 0.555 274 I N 3.795 124.138 120.570 -0.379 0.000 2.598 274 I HA -0.088 4.080 4.170 -0.003 0.000 0.284 274 I C 0.414 176.471 176.117 -0.100 0.000 1.140 274 I CA -0.244 60.932 61.300 -0.207 0.000 1.420 274 I CB -0.013 37.800 38.000 -0.312 0.000 1.387 274 I HN 0.235 nan 8.210 nan 0.000 0.553 275 N N 9.211 127.890 118.700 -0.036 0.000 2.416 275 N HA 0.042 4.780 4.740 -0.003 0.000 0.246 275 N C -1.497 173.994 175.510 -0.032 0.000 1.260 275 N CA -0.925 52.118 53.050 -0.012 0.000 0.897 275 N CB 0.294 38.796 38.487 0.025 0.000 1.110 275 N HN 0.332 nan 8.380 nan 0.000 0.439 276 P HA -0.061 nan 4.420 nan 0.000 0.218 276 P C 1.355 178.640 177.300 -0.025 0.000 1.149 276 P CA 0.661 63.745 63.100 -0.026 0.000 0.817 276 P CB 0.353 32.044 31.700 -0.014 0.000 0.785 277 V N -0.026 119.887 119.914 -0.001 0.000 2.488 277 V HA -0.153 3.966 4.120 -0.003 0.000 0.246 277 V C 2.469 178.547 176.094 -0.028 0.000 1.046 277 V CA 2.009 64.319 62.300 0.017 0.000 1.053 277 V CB -1.549 30.314 31.823 0.068 0.000 0.679 277 V HN 0.082 nan 8.190 nan 0.000 0.458 278 A N 0.171 122.957 122.820 -0.057 0.000 1.873 278 A HA -0.089 4.229 4.320 -0.003 0.000 0.215 278 A C 2.444 179.858 177.584 -0.283 0.000 1.186 278 A CA 1.943 53.788 52.037 -0.320 0.000 0.616 278 A CB -0.869 17.982 19.000 -0.248 0.000 0.823 278 A HN 0.543 nan 8.150 nan 0.000 0.442 279 A N -0.497 122.227 122.820 -0.161 0.000 1.948 279 A HA -0.172 4.146 4.320 -0.003 0.000 0.220 279 A C 2.513 180.047 177.584 -0.084 0.000 1.177 279 A CA 2.446 54.414 52.037 -0.115 0.000 0.636 279 A CB -0.953 17.994 19.000 -0.088 0.000 0.815 279 A HN 0.692 nan 8.150 nan 0.000 0.449 280 S N -0.970 114.684 115.700 -0.077 0.000 2.383 280 S HA -0.109 4.360 4.470 -0.003 0.000 0.227 280 S C 1.924 176.491 174.600 -0.056 0.000 1.026 280 S CA 1.369 59.542 58.200 -0.045 0.000 0.981 280 S CB -0.419 62.766 63.200 -0.025 0.000 0.818 280 S HN 0.503 nan 8.310 nan 0.000 0.472 281 L N 1.735 122.889 121.223 -0.115 0.000 2.056 281 L HA 0.133 4.471 4.340 -0.003 0.000 0.207 281 L C 2.049 178.843 176.870 -0.127 0.000 1.078 281 L CA 1.636 56.401 54.840 -0.125 0.000 0.749 281 L CB -0.812 41.112 42.059 -0.225 0.000 0.901 281 L HN 0.413 nan 8.230 nan 0.000 0.433 282 I N -0.493 119.976 120.570 -0.169 0.000 2.118 282 I HA -0.388 3.780 4.170 -0.003 0.000 0.241 282 I C 2.598 178.681 176.117 -0.057 0.000 1.070 282 I CA 1.693 62.913 61.300 -0.134 0.000 1.327 282 I CB -0.513 37.435 38.000 -0.085 0.000 1.034 282 I HN 0.412 nan 8.210 nan 0.000 0.405 283 Q N 0.625 120.440 119.800 0.024 0.000 2.112 283 Q HA -0.263 4.076 4.340 -0.003 0.000 0.206 283 Q C 2.247 178.286 176.000 0.065 0.000 0.987 283 Q CA 1.546 57.408 55.803 0.098 0.000 0.858 283 Q CB -0.257 28.522 28.738 0.069 0.000 0.905 283 Q HN 0.543 nan 8.270 nan 0.000 0.420 284 K N 0.130 120.545 120.400 0.026 0.000 2.097 284 K HA -0.064 4.254 4.320 -0.003 0.000 0.206 284 K C 2.083 178.708 176.600 0.041 0.000 1.049 284 K CA 1.156 57.465 56.287 0.037 0.000 0.933 284 K CB -0.038 32.479 32.500 0.028 0.000 0.717 284 K HN 0.255 nan 8.250 nan 0.000 0.442 285 M N 0.074 119.670 119.600 -0.008 0.000 2.288 285 M HA -0.068 4.410 4.480 -0.003 0.000 0.266 285 M C 0.540 176.804 176.300 -0.060 0.000 1.072 285 M CA 0.793 56.077 55.300 -0.028 0.000 1.132 285 M CB 0.084 32.622 32.600 -0.103 0.000 1.386 285 M HN -0.011 nan 8.290 nan 0.000 0.432 286 L N 1.546 122.680 121.223 -0.149 0.000 2.998 286 L HA 0.208 4.547 4.340 -0.003 0.000 0.234 286 L C 0.060 177.051 176.870 0.202 0.000 1.350 286 L CA 0.435 55.098 54.840 -0.294 0.000 1.202 286 L CB -0.823 40.872 42.059 -0.606 0.000 1.583 286 L HN 0.186 nan 8.230 nan 0.000 0.456 287 Q N -1.192 118.792 119.800 0.308 0.000 2.235 287 Q HA 0.301 4.639 4.340 -0.003 0.000 0.256 287 Q C 0.908 177.114 176.000 0.343 0.000 0.951 287 Q CA -0.362 55.621 55.803 0.299 0.000 0.890 287 Q CB 1.787 30.636 28.738 0.186 0.000 1.279 287 Q HN 0.194 nan 8.270 nan 0.000 0.444 288 T N 0.103 114.788 114.554 0.220 0.000 2.737 288 T HA -0.113 4.235 4.350 -0.003 0.000 0.265 288 T C 0.397 175.116 174.700 0.032 0.000 1.038 288 T CA 1.011 63.161 62.100 0.084 0.000 1.144 288 T CB -0.078 68.822 68.868 0.052 0.000 0.866 288 T HN 0.499 nan 8.240 nan 0.000 0.434 289 D N 2.031 122.466 120.400 0.059 0.000 2.382 289 D HA 0.078 4.717 4.640 -0.003 0.000 0.259 289 D C -1.744 174.594 176.300 0.063 0.000 1.224 289 D CA -2.189 51.837 54.000 0.043 0.000 0.894 289 D CB 1.471 42.299 40.800 0.047 0.000 1.127 289 D HN 0.058 nan 8.370 nan 0.000 0.487 290 P HA -0.115 nan 4.420 nan 0.000 0.218 290 P C 1.307 178.655 177.300 0.080 0.000 1.149 290 P CA 1.335 64.477 63.100 0.070 0.000 0.817 290 P CB -0.056 31.671 31.700 0.044 0.000 0.785 291 T N -2.825 111.765 114.554 0.061 0.000 2.915 291 T HA -0.026 4.323 4.350 -0.003 0.000 0.269 291 T C 1.831 176.568 174.700 0.062 0.000 1.071 291 T CA 1.137 63.273 62.100 0.059 0.000 1.132 291 T CB -1.029 67.865 68.868 0.044 0.000 0.878 291 T HN 0.016 nan 8.240 nan 0.000 0.479 292 A N 1.386 124.246 122.820 0.067 0.000 2.067 292 A HA 0.233 4.551 4.320 -0.003 0.000 0.217 292 A C 1.576 179.207 177.584 0.078 0.000 1.156 292 A CA -0.089 51.989 52.037 0.068 0.000 0.683 292 A CB -0.370 18.672 19.000 0.071 0.000 0.808 292 A HN 0.549 nan 8.150 nan 0.000 0.455 293 R N 0.356 120.914 120.500 0.096 0.000 2.738 293 R HA 0.315 4.653 4.340 -0.003 0.000 0.268 293 R C -2.507 173.843 176.300 0.083 0.000 1.062 293 R CA -1.494 54.666 56.100 0.101 0.000 1.158 293 R CB -0.201 30.180 30.300 0.134 0.000 1.046 293 R HN 0.177 nan 8.270 nan 0.000 0.493 294 P HA 0.102 nan 4.420 nan 0.000 0.277 294 P C -0.635 176.705 177.300 0.066 0.000 1.240 294 P CA -0.363 62.775 63.100 0.063 0.000 0.798 294 P CB 0.682 32.416 31.700 0.058 0.000 0.979 295 T N 1.737 116.322 114.554 0.051 0.000 2.802 295 T HA 0.040 4.388 4.350 -0.003 0.000 0.305 295 T C 1.492 176.199 174.700 0.012 0.000 1.053 295 T CA -0.125 62.000 62.100 0.041 0.000 1.058 295 T CB 0.226 69.103 68.868 0.016 0.000 0.988 295 T HN 0.283 nan 8.240 nan 0.000 0.539 296 I N 1.307 121.863 120.570 -0.024 0.000 2.361 296 I HA -0.128 4.040 4.170 -0.003 0.000 0.251 296 I C 1.892 177.958 176.117 -0.085 0.000 1.133 296 I CA 1.555 62.792 61.300 -0.105 0.000 1.413 296 I CB -0.333 37.485 38.000 -0.303 0.000 1.073 296 I HN 0.571 nan 8.210 nan 0.000 0.424 297 N N -0.265 118.398 118.700 -0.061 0.000 2.461 297 N HA -0.061 4.677 4.740 -0.003 0.000 0.188 297 N C 1.282 176.776 175.510 -0.027 0.000 1.134 297 N CA 0.241 53.262 53.050 -0.049 0.000 0.878 297 N CB 0.190 38.652 38.487 -0.042 0.000 0.972 297 N HN 0.528 nan 8.380 nan 0.000 0.456 298 E N 0.330 120.524 120.200 -0.009 0.000 2.140 298 E HA -0.039 4.309 4.350 -0.003 0.000 0.191 298 E C 1.572 178.192 176.600 0.033 0.000 0.973 298 E CA 0.173 56.583 56.400 0.015 0.000 0.829 298 E CB 0.224 29.942 29.700 0.030 0.000 0.781 298 E HN 0.107 nan 8.360 nan 0.000 0.466 299 L N 1.085 122.324 121.223 0.027 0.000 2.021 299 L HA -0.223 4.115 4.340 -0.003 0.000 0.215 299 L C 2.181 179.107 176.870 0.094 0.000 1.074 299 L CA 1.657 56.548 54.840 0.084 0.000 0.760 299 L CB -0.717 41.367 42.059 0.043 0.000 0.889 299 L HN 0.198 nan 8.230 nan 0.000 0.433 300 L N -0.794 120.352 121.223 -0.130 0.000 2.456 300 L HA -0.135 4.204 4.340 -0.003 0.000 0.224 300 L C 1.461 178.323 176.870 -0.013 0.000 1.148 300 L CA 0.518 55.169 54.840 -0.315 0.000 0.825 300 L CB -0.423 41.421 42.059 -0.357 0.000 0.937 300 L HN 0.404 nan 8.230 nan 0.000 0.450 301 N N -0.193 118.542 118.700 0.058 0.000 2.270 301 N HA -0.018 4.720 4.740 -0.003 0.000 0.198 301 N C 0.066 175.657 175.510 0.136 0.000 1.117 301 N CA 0.075 53.175 53.050 0.084 0.000 0.845 301 N CB 0.267 38.780 38.487 0.043 0.000 0.980 301 N HN 0.338 nan 8.380 nan 0.000 0.486 302 D N 0.838 121.376 120.400 0.229 0.000 2.399 302 D HA -0.042 4.596 4.640 -0.003 0.000 0.241 302 D C 1.328 177.745 176.300 0.195 0.000 1.133 302 D CA -0.022 54.108 54.000 0.216 0.000 0.890 302 D CB 1.242 42.201 40.800 0.265 0.000 1.201 302 D HN 0.040 nan 8.370 nan 0.000 0.432 303 E N 2.345 122.618 120.200 0.123 0.000 2.130 303 E HA -0.266 4.082 4.350 -0.003 0.000 0.196 303 E C 1.548 178.186 176.600 0.063 0.000 0.998 303 E CA 0.866 57.315 56.400 0.082 0.000 0.806 303 E CB -0.152 29.584 29.700 0.060 0.000 0.738 303 E HN 0.665 nan 8.360 nan 0.000 0.459 304 F N 0.106 119.990 119.950 -0.109 0.000 2.115 304 F HA -0.242 4.284 4.527 -0.002 0.000 0.300 304 F C 1.381 176.973 175.800 -0.347 0.000 1.092 304 F CA 1.639 59.470 58.000 -0.282 0.000 1.245 304 F CB -0.320 38.399 39.000 -0.469 0.000 0.995 304 F HN 0.053 nan 8.300 nan 0.000 0.481 305 F N -0.014 119.861 119.950 -0.126 0.000 2.164 305 F HA -0.026 4.500 4.527 -0.003 0.000 0.287 305 F C 2.831 178.537 175.800 -0.156 0.000 1.086 305 F CA 1.620 59.488 58.000 -0.221 0.000 1.249 305 F CB -1.502 37.447 39.000 -0.084 0.000 1.059 305 F HN -0.060 nan 8.300 nan 0.000 0.490 306 T N -2.621 112.001 114.554 0.113 0.000 2.929 306 T HA -0.120 4.228 4.350 -0.003 0.000 0.271 306 T C 1.452 176.158 174.700 0.010 0.000 1.085 306 T CA 1.295 63.428 62.100 0.054 0.000 1.125 306 T CB -0.627 68.275 68.868 0.058 0.000 0.874 306 T HN 0.256 nan 8.240 nan 0.000 0.494 307 S N -0.555 115.134 115.700 -0.019 0.000 2.846 307 S HA 0.571 5.040 4.470 -0.003 0.000 0.249 307 S C 0.607 175.174 174.600 -0.056 0.000 1.028 307 S CA -0.383 57.803 58.200 -0.024 0.000 1.043 307 S CB 0.419 63.615 63.200 -0.007 0.000 0.990 307 S HN 0.711 nan 8.310 nan 0.000 0.564 308 G N 0.601 109.331 108.800 -0.116 0.000 2.473 308 G HA2 0.508 4.467 3.960 -0.003 0.000 0.321 308 G HA3 0.508 4.467 3.960 -0.003 0.000 0.321 308 G C -1.406 173.436 174.900 -0.098 0.000 1.200 308 G CA -0.971 44.040 45.100 -0.149 0.000 0.963 308 G HN 0.305 nan 8.290 nan 0.000 0.483 309 Y N 1.444 121.625 120.300 -0.198 0.000 2.537 309 Y HA 0.421 4.969 4.550 -0.003 0.000 0.339 309 Y C 0.097 175.849 175.900 -0.247 0.000 1.066 309 Y CA -0.872 57.105 58.100 -0.205 0.000 1.357 309 Y CB 0.102 38.427 38.460 -0.225 0.000 1.175 309 Y HN 0.229 nan 8.280 nan 0.000 0.525 310 I N 10.200 130.376 120.570 -0.656 0.000 2.328 310 I HA 0.282 4.450 4.170 -0.003 0.000 0.287 310 I C -2.068 173.523 176.117 -0.878 0.000 1.012 310 I CA -2.203 58.708 61.300 -0.648 0.000 1.195 310 I CB 1.194 39.038 38.000 -0.261 0.000 1.350 310 I HN 0.521 nan 8.210 nan 0.000 0.464 311 P HA 0.071 nan 4.420 nan 0.000 0.269 311 P C 0.430 177.652 177.300 -0.131 0.000 1.209 311 P CA -0.172 62.589 63.100 -0.566 0.000 0.776 311 P CB 1.289 32.716 31.700 -0.456 0.000 0.876 312 A N 3.507 126.317 122.820 -0.017 0.000 1.968 312 A HA -0.049 4.269 4.320 -0.003 0.000 0.217 312 A C 1.089 178.752 177.584 0.132 0.000 1.169 312 A CA 1.072 53.150 52.037 0.068 0.000 0.638 312 A CB -0.314 18.723 19.000 0.063 0.000 0.812 312 A HN 0.740 nan 8.150 nan 0.000 0.446 313 R N -2.001 118.510 120.500 0.019 0.000 2.716 313 R HA 0.656 4.994 4.340 -0.003 0.000 0.271 313 R C -2.064 174.099 176.300 -0.229 0.000 1.028 313 R CA -0.838 55.224 56.100 -0.063 0.000 0.883 313 R CB 0.516 30.835 30.300 0.032 0.000 1.250 313 R HN 0.068 nan 8.270 nan 0.000 0.465 314 L N 1.823 122.845 121.223 -0.335 0.000 2.329 314 L HA 0.578 4.917 4.340 -0.003 0.000 0.279 314 L C -1.988 174.821 176.870 -0.100 0.000 1.014 314 L CA -2.293 52.400 54.840 -0.245 0.000 0.814 314 L CB 2.012 43.839 42.059 -0.388 0.000 1.257 314 L HN 0.547 nan 8.230 nan 0.000 0.424 315 P HA 0.103 nan 4.420 nan 0.000 0.272 315 P C 0.826 178.110 177.300 -0.028 0.000 1.240 315 P CA -0.480 62.595 63.100 -0.041 0.000 0.791 315 P CB 1.256 32.923 31.700 -0.055 0.000 0.978 316 I N 1.046 121.611 120.570 -0.008 0.000 2.454 316 I HA -0.180 3.988 4.170 -0.003 0.000 0.254 316 I C 2.260 178.376 176.117 -0.002 0.000 1.156 316 I CA 1.998 63.303 61.300 0.007 0.000 1.433 316 I CB -1.920 36.087 38.000 0.011 0.000 1.082 316 I HN 0.456 nan 8.210 nan 0.000 0.432 317 T N -1.627 112.913 114.554 -0.022 0.000 2.822 317 T HA -0.232 4.116 4.350 -0.003 0.000 0.270 317 T C 1.990 176.671 174.700 -0.032 0.000 1.064 317 T CA 1.314 63.394 62.100 -0.033 0.000 1.131 317 T CB -1.281 67.555 68.868 -0.054 0.000 0.858 317 T HN 0.307 nan 8.240 nan 0.000 0.483 318 C N 0.984 120.265 119.300 -0.031 0.000 2.422 318 C HA 0.179 4.638 4.460 -0.003 0.000 0.286 318 C C 2.658 177.673 174.990 0.041 0.000 1.412 318 C CA -0.035 58.977 59.018 -0.010 0.000 1.786 318 C CB -1.745 25.992 27.740 -0.004 0.000 1.835 318 C HN 0.588 nan 8.230 nan 0.000 0.533 319 L N -0.097 121.151 121.223 0.041 0.000 2.191 319 L HA -0.146 4.193 4.340 -0.003 0.000 0.212 319 L C 2.459 179.341 176.870 0.020 0.000 1.103 319 L CA 1.561 56.426 54.840 0.042 0.000 0.769 319 L CB -0.567 41.512 42.059 0.034 0.000 0.908 319 L HN 0.362 nan 8.230 nan 0.000 0.438 320 T N -1.844 112.712 114.554 0.005 0.000 3.057 320 T HA 0.349 4.697 4.350 -0.003 0.000 0.254 320 T C 0.433 175.122 174.700 -0.018 0.000 0.965 320 T CA -0.039 62.056 62.100 -0.007 0.000 0.978 320 T CB 0.804 69.667 68.868 -0.009 0.000 1.169 320 T HN -0.111 nan 8.240 nan 0.000 0.489 321 I N 2.544 123.097 120.570 -0.028 0.000 2.466 321 I HA 0.380 4.548 4.170 -0.003 0.000 0.289 321 I C -2.673 173.408 176.117 -0.061 0.000 1.026 321 I CA -2.680 58.593 61.300 -0.044 0.000 1.078 321 I CB 2.276 40.244 38.000 -0.052 0.000 1.249 321 I HN -0.135 nan 8.210 nan 0.000 0.429 322 P HA 0.055 nan 4.420 nan 0.000 0.260 322 P C -2.383 174.828 177.300 -0.148 0.000 1.185 322 P CA -0.698 62.361 63.100 -0.069 0.000 0.763 322 P CB -0.485 31.188 31.700 -0.045 0.000 0.776 323 P HA 0.186 nan 4.420 nan 0.000 0.271 323 P C 0.467 177.474 177.300 -0.487 0.000 1.218 323 P CA -0.144 62.631 63.100 -0.541 0.000 0.780 323 P CB 1.129 32.175 31.700 -1.090 0.000 0.901 324 R N 1.312 121.577 120.500 -0.392 0.000 2.223 324 R HA 0.276 4.614 4.340 -0.003 0.000 0.198 324 R C 0.233 176.511 176.300 -0.037 0.000 0.984 324 R CA -0.018 55.985 56.100 -0.162 0.000 1.018 324 R CB -0.900 29.346 30.300 -0.091 0.000 0.945 324 R HN 0.475 nan 8.270 nan 0.000 0.479 325 F N 0.322 120.275 119.950 0.005 0.000 2.905 325 F HA -0.286 4.240 4.527 -0.003 0.000 0.291 325 F C -0.087 175.681 175.800 -0.052 0.000 1.002 325 F CA 0.002 58.008 58.000 0.009 0.000 0.978 325 F CB -2.068 36.980 39.000 0.080 0.000 1.036 325 F HN -0.139 nan 8.300 nan 0.000 0.820 326 S N 0.356 116.090 115.700 0.056 0.000 2.608 326 S HA 0.349 4.818 4.470 -0.003 0.000 0.261 326 S C 1.179 175.782 174.600 0.004 0.000 1.314 326 S CA -0.528 57.680 58.200 0.013 0.000 0.992 326 S CB 1.271 64.465 63.200 -0.011 0.000 0.935 326 S HN 0.306 nan 8.310 nan 0.000 0.564 327 I N 1.070 121.628 120.570 -0.019 0.000 3.427 327 I HA 0.176 4.344 4.170 -0.003 0.000 0.288 327 I C 1.374 177.483 176.117 -0.014 0.000 1.249 327 I CA 0.277 61.562 61.300 -0.024 0.000 1.421 327 I CB -0.730 37.247 38.000 -0.039 0.000 1.086 327 I HN 0.690 nan 8.210 nan 0.000 0.448 328 A N 0.000 122.812 122.820 -0.013 0.000 2.254 328 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 328 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 328 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 328 A HN 0.000 nan 8.150 nan 0.000 0.486