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 2r1p_1_A DATA FIRST_RESID 34 DATA SEQUENCE GDLINTVRGP IPVSEAGFTL THEHICGSSA GFLRAWPEFF GSRKALAEKA DATA SEQUENCE VRGLRHARAA GVQTIVDVST FDIGRDVRLL AEVSRAADVH IVAATGLWFD DATA SEQUENCE PPLSMRMRSV EELTQFFLRE IQHGIEDTGI RAGIIXVATT GKATPFQELV DATA SEQUENCE LRAAARASLA TGVPVTTHTS ASQRDGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTGL AARGYLVGLD RMPYSAIGLE GNASALALFG TRSWQTRALL DATA SEQUENCE IKALIDRGYK DRILVSHDWL FGFSSYVTNI MDVMDRINPD GMAFVPLRVI DATA SEQUENCE PFLREKGVPP ETLAGVTVAN PARFLSPT 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 34 G C 0.000 174.885 174.900 -0.025 0.000 0.946 34 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 35 D N 1.116 121.499 120.400 -0.028 0.000 2.264 35 D HA 0.608 5.245 4.640 -0.005 0.000 0.249 35 D C -0.109 176.165 176.300 -0.042 0.000 1.070 35 D CA 0.351 54.330 54.000 -0.035 0.000 0.912 35 D CB 2.058 42.836 40.800 -0.036 0.000 1.193 35 D HN 0.131 nan 8.370 nan 0.000 0.427 36 L N 1.806 123.000 121.223 -0.048 0.000 2.370 36 L HA 0.578 4.915 4.340 -0.005 0.000 0.266 36 L C -0.071 176.759 176.870 -0.066 0.000 1.002 36 L CA -1.047 53.759 54.840 -0.056 0.000 0.818 36 L CB 2.042 44.072 42.059 -0.048 0.000 1.325 36 L HN 0.279 nan 8.230 nan 0.000 0.418 37 I N -1.117 119.407 120.570 -0.077 0.000 2.608 37 I HA 0.491 4.658 4.170 -0.005 0.000 0.295 37 I C -0.882 175.189 176.117 -0.077 0.000 1.049 37 I CA -0.687 60.563 61.300 -0.082 0.000 1.063 37 I CB 2.099 40.046 38.000 -0.088 0.000 1.248 37 I HN 0.516 nan 8.210 nan 0.000 0.424 38 N N 3.295 121.954 118.700 -0.069 0.000 2.458 38 N HA 0.409 5.145 4.740 -0.005 0.000 0.270 38 N C -0.250 175.233 175.510 -0.047 0.000 1.102 38 N CA -0.168 52.849 53.050 -0.055 0.000 0.967 38 N CB 1.257 39.712 38.487 -0.053 0.000 1.078 38 N HN 0.840 nan 8.380 nan 0.000 0.471 39 T N -2.335 112.201 114.554 -0.030 0.000 2.927 39 T HA 0.248 4.595 4.350 -0.005 0.000 0.286 39 T C 1.318 176.024 174.700 0.009 0.000 1.040 39 T CA -0.904 61.196 62.100 -0.001 0.000 1.010 39 T CB 0.976 69.863 68.868 0.032 0.000 1.177 39 T HN 0.174 nan 8.240 nan 0.000 0.546 40 V N -0.845 119.083 119.914 0.024 0.000 2.913 40 V HA 0.139 4.256 4.120 -0.005 0.000 0.260 40 V C 1.915 178.022 176.094 0.022 0.000 1.098 40 V CA 0.842 63.154 62.300 0.019 0.000 1.121 40 V CB -1.195 30.641 31.823 0.022 0.000 0.714 40 V HN 0.823 nan 8.190 nan 0.000 0.487 41 R N 0.992 121.515 120.500 0.037 0.000 2.359 41 R HA 0.504 4.841 4.340 -0.005 0.000 0.231 41 R C 1.017 177.332 176.300 0.025 0.000 0.913 41 R CA 0.553 56.674 56.100 0.036 0.000 1.075 41 R CB 0.447 30.781 30.300 0.057 0.000 1.087 41 R HN 0.749 nan 8.270 nan 0.000 0.515 42 G N 1.690 110.497 108.800 0.012 0.000 2.396 42 G HA2 -0.164 3.792 3.960 -0.005 0.000 0.254 42 G HA3 -0.164 3.792 3.960 -0.005 0.000 0.254 42 G C -2.954 171.938 174.900 -0.014 0.000 1.248 42 G CA -1.167 43.931 45.100 -0.004 0.000 1.033 42 G HN -0.064 nan 8.290 nan 0.000 0.502 43 P HA 0.559 nan 4.420 nan 0.000 0.279 43 P C -0.134 177.136 177.300 -0.049 0.000 1.239 43 P CA -0.004 63.072 63.100 -0.039 0.000 0.789 43 P CB 1.022 32.702 31.700 -0.034 0.000 0.933 44 I N -0.565 119.954 120.570 -0.086 0.000 2.730 44 I HA 0.629 4.796 4.170 -0.005 0.000 0.298 44 I C -3.013 173.041 176.117 -0.104 0.000 1.089 44 I CA -3.681 57.547 61.300 -0.120 0.000 1.041 44 I CB 2.393 40.227 38.000 -0.277 0.000 1.235 44 I HN -0.020 nan 8.210 nan 0.000 0.423 45 P HA 0.085 nan 4.420 nan 0.000 0.267 45 P C 1.061 178.314 177.300 -0.078 0.000 1.205 45 P CA -0.233 62.830 63.100 -0.063 0.000 0.765 45 P CB 1.092 32.768 31.700 -0.039 0.000 0.828 46 V N 2.888 122.764 119.914 -0.063 0.000 2.363 46 V HA -0.313 3.804 4.120 -0.005 0.000 0.254 46 V C 2.185 178.255 176.094 -0.040 0.000 1.074 46 V CA 2.859 65.126 62.300 -0.055 0.000 1.069 46 V CB -1.374 30.425 31.823 -0.041 0.000 0.659 46 V HN 0.716 nan 8.190 nan 0.000 0.455 47 S N -0.769 114.913 115.700 -0.029 0.000 2.474 47 S HA -0.141 4.325 4.470 -0.005 0.000 0.235 47 S C 1.548 176.147 174.600 -0.003 0.000 0.997 47 S CA 1.254 59.447 58.200 -0.012 0.000 0.949 47 S CB -0.344 62.852 63.200 -0.007 0.000 0.766 47 S HN 0.768 nan 8.310 nan 0.000 0.517 48 E N 0.762 120.950 120.200 -0.020 0.000 2.479 48 E HA 0.323 4.670 4.350 -0.005 0.000 0.193 48 E C 1.996 178.601 176.600 0.008 0.000 1.049 48 E CA 0.321 56.723 56.400 0.004 0.000 0.870 48 E CB -0.038 29.659 29.700 -0.005 0.000 0.944 48 E HN 0.680 nan 8.360 nan 0.000 0.492 49 A N 1.559 124.361 122.820 -0.030 0.000 1.933 49 A HA 0.035 4.352 4.320 -0.005 0.000 0.218 49 A C 1.578 179.226 177.584 0.108 0.000 1.175 49 A CA 1.385 53.428 52.037 0.010 0.000 0.628 49 A CB -0.914 18.082 19.000 -0.007 0.000 0.814 49 A HN 0.359 nan 8.150 nan 0.000 0.444 50 G N -1.454 107.398 108.800 0.086 0.000 2.575 50 G HA2 -0.235 3.721 3.960 -0.005 0.000 0.267 50 G HA3 -0.235 3.721 3.960 -0.005 0.000 0.267 50 G C -0.003 174.990 174.900 0.155 0.000 1.264 50 G CA 0.038 45.211 45.100 0.122 0.000 0.935 50 G HN 1.124 nan 8.290 nan 0.000 0.568 51 F N 2.626 122.600 119.950 0.039 0.000 2.571 51 F HA 0.487 5.011 4.527 -0.005 0.000 0.390 51 F C 0.895 176.725 175.800 0.051 0.000 1.043 51 F CA 0.828 58.849 58.000 0.035 0.000 1.164 51 F CB 0.263 39.277 39.000 0.024 0.000 1.049 51 F HN 0.452 nan 8.300 nan 0.000 0.552 52 T N 7.940 122.616 114.554 0.203 0.000 2.841 52 T HA 0.441 4.787 4.350 -0.005 0.000 0.285 52 T C -0.405 174.399 174.700 0.174 0.000 0.991 52 T CA -0.616 61.603 62.100 0.198 0.000 0.966 52 T CB 0.991 69.920 68.868 0.102 0.000 0.962 52 T HN 0.368 nan 8.240 nan 0.000 0.438 53 L N 3.667 125.034 121.223 0.239 0.000 2.260 53 L HA 0.329 4.665 4.340 -0.005 0.000 0.289 53 L C 1.651 178.611 176.870 0.150 0.000 1.057 53 L CA -0.545 54.423 54.840 0.214 0.000 0.811 53 L CB 0.933 43.168 42.059 0.294 0.000 1.184 53 L HN 0.828 nan 8.230 nan 0.000 0.429 54 T N -2.090 112.532 114.554 0.114 0.000 3.107 54 T HA 0.019 4.366 4.350 -0.005 0.000 0.249 54 T C 0.365 175.132 174.700 0.111 0.000 1.096 54 T CA 0.167 62.331 62.100 0.105 0.000 1.012 54 T CB -0.334 68.580 68.868 0.077 0.000 0.977 54 T HN 0.606 nan 8.240 nan 0.000 0.527 55 H N 0.575 119.658 119.070 0.023 0.000 3.162 55 H HA 0.459 5.011 4.556 -0.005 0.000 0.309 55 H C -1.207 174.094 175.328 -0.044 0.000 1.156 55 H CA -0.488 55.544 56.048 -0.028 0.000 1.586 55 H CB 0.576 30.341 29.762 0.005 0.000 1.740 55 H HN 0.038 nan 8.280 nan 0.000 0.525 56 E N 2.516 122.652 120.200 -0.106 0.000 2.446 56 E HA 0.350 4.697 4.350 -0.005 0.000 0.276 56 E C -0.957 175.356 176.600 -0.479 0.000 0.969 56 E CA -0.895 55.456 56.400 -0.082 0.000 0.800 56 E CB 2.106 31.840 29.700 0.057 0.000 1.341 56 E HN 0.589 nan 8.360 nan 0.000 0.460 57 H N 0.861 119.898 119.070 -0.055 0.000 2.771 57 H HA 0.293 4.846 4.556 -0.005 0.000 0.361 57 H C 1.051 176.312 175.328 -0.112 0.000 1.108 57 H CA -0.570 55.402 56.048 -0.127 0.000 1.201 57 H CB 1.783 31.406 29.762 -0.232 0.000 1.681 57 H HN 0.282 nan 8.280 nan 0.000 0.534 58 I N 0.587 121.211 120.570 0.090 0.000 2.202 58 I HA -0.133 4.034 4.170 -0.005 0.000 0.242 58 I C 1.250 177.414 176.117 0.079 0.000 1.091 58 I CA 1.232 62.639 61.300 0.178 0.000 1.368 58 I CB -0.169 37.923 38.000 0.153 0.000 1.058 58 I HN 0.351 nan 8.210 nan 0.000 0.410 59 C N 0.774 120.062 119.300 -0.019 0.000 2.642 59 C HA 0.709 5.166 4.460 -0.005 0.000 0.344 59 C C 0.327 175.213 174.990 -0.174 0.000 1.110 59 C CA -0.635 58.320 59.018 -0.105 0.000 1.298 59 C CB 0.531 28.156 27.740 -0.191 0.000 1.827 59 C HN 0.524 nan 8.230 nan 0.000 0.467 60 G N 3.968 112.612 108.800 -0.260 0.000 2.404 60 G HA2 0.540 4.497 3.960 -0.005 0.000 0.316 60 G HA3 0.540 4.497 3.960 -0.005 0.000 0.316 60 G C -0.092 174.746 174.900 -0.103 0.000 1.074 60 G CA 0.342 45.194 45.100 -0.413 0.000 0.989 60 G HN 1.032 nan 8.290 nan 0.000 0.430 61 S N 1.322 116.921 115.700 -0.168 0.000 3.952 61 S HA 0.849 5.316 4.470 -0.005 0.000 0.293 61 S C -0.153 174.347 174.600 -0.166 0.000 1.090 61 S CA -0.354 57.787 58.200 -0.099 0.000 1.264 61 S CB 1.203 64.453 63.200 0.084 0.000 1.393 61 S HN 0.584 nan 8.310 nan 0.000 0.757 62 S N 0.319 115.950 115.700 -0.114 0.000 2.588 62 S HA 0.767 5.233 4.470 -0.005 0.000 0.275 62 S C -0.821 173.744 174.600 -0.059 0.000 1.130 62 S CA -0.221 57.925 58.200 -0.089 0.000 0.855 62 S CB 1.433 64.582 63.200 -0.086 0.000 1.116 62 S HN 1.087 nan 8.310 nan 0.000 0.472 63 A N 0.581 123.270 122.820 -0.219 0.000 2.566 63 A HA 0.462 4.778 4.320 -0.005 0.000 0.245 63 A C 1.551 179.096 177.584 -0.065 0.000 1.056 63 A CA 0.848 52.673 52.037 -0.354 0.000 0.757 63 A CB -1.292 17.156 19.000 -0.921 0.000 0.979 63 A HN 2.088 nan 8.150 nan 0.000 0.508 64 G N 1.398 110.199 108.800 0.002 0.000 2.234 64 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.260 64 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.260 64 G C 0.858 175.847 174.900 0.148 0.000 0.987 64 G CA 1.027 46.176 45.100 0.082 0.000 0.625 64 G HN 1.244 nan 8.290 nan 0.000 0.532 65 F N 0.791 120.771 119.950 0.051 0.000 2.113 65 F HA 0.245 4.769 4.527 -0.005 0.000 0.297 65 F C 2.441 178.367 175.800 0.209 0.000 1.103 65 F CA 2.071 60.145 58.000 0.123 0.000 1.248 65 F CB -0.277 38.774 39.000 0.084 0.000 0.999 65 F HN 0.199 nan 8.300 nan 0.000 0.475 66 L N 0.980 122.405 121.223 0.338 0.000 2.079 66 L HA -0.186 4.150 4.340 -0.005 0.000 0.210 66 L C 2.528 179.479 176.870 0.134 0.000 1.081 66 L CA 1.895 56.890 54.840 0.259 0.000 0.752 66 L CB -0.905 41.232 42.059 0.129 0.000 0.896 66 L HN 0.201 nan 8.230 nan 0.000 0.433 67 R N -0.892 119.665 120.500 0.095 0.000 2.073 67 R HA -0.074 4.263 4.340 -0.005 0.000 0.229 67 R C 2.086 178.413 176.300 0.045 0.000 1.120 67 R CA 1.274 57.414 56.100 0.067 0.000 0.967 67 R CB -0.288 30.049 30.300 0.063 0.000 0.862 67 R HN 0.440 nan 8.270 nan 0.000 0.436 68 A N -0.571 122.256 122.820 0.011 0.000 1.970 68 A HA -0.087 4.230 4.320 -0.005 0.000 0.216 68 A C 0.677 178.253 177.584 -0.013 0.000 1.170 68 A CA 0.665 52.686 52.037 -0.027 0.000 0.645 68 A CB -0.118 18.851 19.000 -0.052 0.000 0.816 68 A HN 0.582 nan 8.150 nan 0.000 0.447 69 W N 0.716 121.824 121.300 -0.321 0.000 1.290 69 W HA 0.377 5.033 4.660 -0.006 0.000 0.304 69 W C -2.554 173.886 176.519 -0.131 0.000 0.858 69 W CA -2.224 54.921 57.345 -0.332 0.000 1.894 69 W CB 0.929 29.984 29.460 -0.675 0.000 1.934 69 W HN 0.138 nan 8.180 nan 0.000 0.472 70 P HA -0.188 nan 4.420 nan 0.000 0.220 70 P C 0.888 178.351 177.300 0.271 0.000 1.148 70 P CA 1.729 65.003 63.100 0.291 0.000 0.803 70 P CB 0.498 32.314 31.700 0.194 0.000 0.782 71 E N -0.715 119.609 120.200 0.207 0.000 2.265 71 E HA -0.144 4.203 4.350 -0.005 0.000 0.196 71 E C 1.643 178.203 176.600 -0.067 0.000 0.996 71 E CA 0.570 57.046 56.400 0.126 0.000 0.832 71 E CB -1.282 28.537 29.700 0.198 0.000 0.756 71 E HN 0.251 nan 8.360 nan 0.000 0.491 72 F N -0.120 119.512 119.950 -0.530 0.000 2.192 72 F HA -0.200 4.324 4.527 -0.005 0.000 0.301 72 F C 0.942 176.376 175.800 -0.610 0.000 1.079 72 F CA 1.207 58.683 58.000 -0.873 0.000 1.303 72 F CB 0.041 38.264 39.000 -1.295 0.000 1.024 72 F HN -0.020 nan 8.300 nan 0.000 0.494 73 F N 0.117 120.086 119.950 0.031 0.000 2.645 73 F HA 0.364 4.887 4.527 -0.005 0.000 0.300 73 F C 1.610 177.397 175.800 -0.022 0.000 1.115 73 F CA 0.410 58.429 58.000 0.032 0.000 1.355 73 F CB 0.088 39.174 39.000 0.144 0.000 1.026 73 F HN 0.172 nan 8.300 nan 0.000 0.536 74 G N 0.560 109.381 108.800 0.035 0.000 5.045 74 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.229 74 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.229 74 G C 0.339 175.292 174.900 0.088 0.000 1.440 74 G CA 0.245 45.371 45.100 0.044 0.000 0.936 74 G HN 0.807 nan 8.290 nan 0.000 0.690 75 S N -1.497 114.282 115.700 0.131 0.000 2.636 75 S HA 0.699 5.166 4.470 -0.005 0.000 0.268 75 S C 0.394 175.078 174.600 0.141 0.000 1.159 75 S CA 0.557 58.836 58.200 0.130 0.000 0.815 75 S CB 1.718 64.967 63.200 0.082 0.000 1.130 75 S HN 0.844 nan 8.310 nan 0.000 0.471 76 R N 0.991 121.559 120.500 0.112 0.000 2.073 76 R HA -0.062 4.275 4.340 -0.005 0.000 0.234 76 R C 2.186 178.508 176.300 0.038 0.000 1.134 76 R CA 1.806 57.945 56.100 0.065 0.000 0.952 76 R CB -0.489 29.843 30.300 0.053 0.000 0.850 76 R HN 0.755 nan 8.270 nan 0.000 0.433 77 K N -0.095 120.328 120.400 0.039 0.000 2.032 77 K HA -0.170 4.147 4.320 -0.005 0.000 0.209 77 K C 1.907 178.519 176.600 0.020 0.000 1.048 77 K CA 1.658 57.959 56.287 0.022 0.000 0.927 77 K CB -0.197 32.318 32.500 0.024 0.000 0.712 77 K HN 0.271 nan 8.250 nan 0.000 0.441 78 A N 1.287 124.130 122.820 0.039 0.000 1.902 78 A HA -0.149 4.168 4.320 -0.005 0.000 0.217 78 A C 2.049 179.656 177.584 0.039 0.000 1.181 78 A CA 1.341 53.401 52.037 0.039 0.000 0.623 78 A CB -0.614 18.419 19.000 0.055 0.000 0.818 78 A HN 0.404 nan 8.150 nan 0.000 0.443 79 L N -0.108 121.147 121.223 0.053 0.000 2.012 79 L HA -0.094 4.243 4.340 -0.005 0.000 0.210 79 L C 2.638 179.502 176.870 -0.010 0.000 1.073 79 L CA 2.313 57.172 54.840 0.031 0.000 0.748 79 L CB -0.856 41.178 42.059 -0.042 0.000 0.891 79 L HN 0.342 nan 8.230 nan 0.000 0.431 80 A N -0.789 122.018 122.820 -0.021 0.000 1.877 80 A HA -0.223 4.094 4.320 -0.005 0.000 0.216 80 A C 2.154 179.699 177.584 -0.066 0.000 1.186 80 A CA 1.809 53.822 52.037 -0.041 0.000 0.620 80 A CB -0.664 18.320 19.000 -0.026 0.000 0.822 80 A HN 0.624 nan 8.150 nan 0.000 0.443 81 E N -0.420 119.753 120.200 -0.047 0.000 2.051 81 E HA -0.226 4.121 4.350 -0.005 0.000 0.192 81 E C 2.117 178.660 176.600 -0.095 0.000 0.991 81 E CA 1.395 57.759 56.400 -0.059 0.000 0.799 81 E CB -0.179 29.502 29.700 -0.031 0.000 0.748 81 E HN 0.654 nan 8.360 nan 0.000 0.449 82 K N 0.888 121.243 120.400 -0.075 0.000 2.020 82 K HA -0.220 4.097 4.320 -0.005 0.000 0.212 82 K C 2.215 178.613 176.600 -0.336 0.000 1.050 82 K CA 1.446 57.674 56.287 -0.098 0.000 0.929 82 K CB -0.196 32.319 32.500 0.025 0.000 0.714 82 K HN 0.093 nan 8.250 nan 0.000 0.443 83 A N 0.651 123.235 122.820 -0.393 0.000 1.883 83 A HA -0.151 4.166 4.320 -0.005 0.000 0.217 83 A C 2.284 179.498 177.584 -0.616 0.000 1.186 83 A CA 1.948 53.507 52.037 -0.796 0.000 0.624 83 A CB -0.787 18.067 19.000 -0.244 0.000 0.822 83 A HN 0.215 nan 8.150 nan 0.000 0.444 84 V N -0.083 119.647 119.914 -0.306 0.000 2.295 84 V HA -0.293 3.823 4.120 -0.005 0.000 0.246 84 V C 2.653 178.625 176.094 -0.203 0.000 1.049 84 V CA 2.317 64.495 62.300 -0.204 0.000 1.024 84 V CB -0.836 30.916 31.823 -0.119 0.000 0.648 84 V HN 0.533 nan 8.190 nan 0.000 0.447 85 R N 0.026 120.404 120.500 -0.203 0.000 2.083 85 R HA -0.135 4.202 4.340 -0.005 0.000 0.237 85 R C 2.498 178.710 176.300 -0.147 0.000 1.137 85 R CA 1.600 57.614 56.100 -0.144 0.000 0.951 85 R CB -0.950 29.280 30.300 -0.117 0.000 0.851 85 R HN 0.603 nan 8.270 nan 0.000 0.434 86 G N 1.137 109.747 108.800 -0.316 0.000 2.446 86 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.217 86 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.217 86 G C 1.448 176.330 174.900 -0.029 0.000 1.168 86 G CA 0.555 45.539 45.100 -0.192 0.000 0.771 86 G HN 0.139 nan 8.290 nan 0.000 0.551 87 L N -0.333 120.799 121.223 -0.151 0.000 2.093 87 L HA -0.003 4.334 4.340 -0.005 0.000 0.208 87 L C 3.177 180.034 176.870 -0.020 0.000 1.085 87 L CA 0.753 55.586 54.840 -0.011 0.000 0.755 87 L CB -0.299 41.737 42.059 -0.039 0.000 0.904 87 L HN 0.156 nan 8.230 nan 0.000 0.435 88 R N -1.092 119.383 120.500 -0.042 0.000 2.096 88 R HA -0.216 4.121 4.340 -0.005 0.000 0.235 88 R C 2.293 178.606 176.300 0.021 0.000 1.127 88 R CA 1.477 57.564 56.100 -0.021 0.000 0.968 88 R CB -0.473 29.809 30.300 -0.029 0.000 0.861 88 R HN 0.359 nan 8.270 nan 0.000 0.440 89 H N 0.716 119.748 119.070 -0.063 0.000 2.326 89 H HA 0.031 4.583 4.556 -0.005 0.000 0.301 89 H C 1.870 177.161 175.328 -0.062 0.000 1.081 89 H CA 1.726 57.740 56.048 -0.056 0.000 1.334 89 H CB -0.191 29.545 29.762 -0.043 0.000 1.385 89 H HN 0.203 nan 8.280 nan 0.000 0.504 90 A N 0.750 123.513 122.820 -0.095 0.000 1.908 90 A HA -0.214 4.103 4.320 -0.005 0.000 0.218 90 A C 2.476 179.955 177.584 -0.175 0.000 1.181 90 A CA 1.849 53.789 52.037 -0.161 0.000 0.627 90 A CB -0.717 18.265 19.000 -0.029 0.000 0.818 90 A HN 0.497 nan 8.150 nan 0.000 0.445 91 R N -0.449 119.987 120.500 -0.107 0.000 2.073 91 R HA -0.105 4.232 4.340 -0.005 0.000 0.234 91 R C 2.309 178.534 176.300 -0.125 0.000 1.134 91 R CA 1.566 57.605 56.100 -0.102 0.000 0.952 91 R CB -0.458 29.800 30.300 -0.069 0.000 0.850 91 R HN 0.440 nan 8.270 nan 0.000 0.433 92 A N 0.468 123.217 122.820 -0.118 0.000 1.940 92 A HA -0.104 4.213 4.320 -0.005 0.000 0.219 92 A C 2.224 179.711 177.584 -0.162 0.000 1.176 92 A CA 1.687 53.659 52.037 -0.109 0.000 0.631 92 A CB -0.735 18.227 19.000 -0.063 0.000 0.814 92 A HN 0.526 nan 8.150 nan 0.000 0.446 93 A N -2.036 120.633 122.820 -0.252 0.000 2.239 93 A HA 0.384 4.700 4.320 -0.005 0.000 0.209 93 A C 1.769 179.156 177.584 -0.327 0.000 1.171 93 A CA 1.354 53.215 52.037 -0.294 0.000 0.768 93 A CB -0.849 17.924 19.000 -0.380 0.000 0.790 93 A HN 1.905 nan 8.150 nan 0.000 0.478 94 G N -2.148 106.478 108.800 -0.291 0.000 2.163 94 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.213 94 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.213 94 G C 0.091 174.754 174.900 -0.395 0.000 0.991 94 G CA -0.055 44.868 45.100 -0.294 0.000 0.653 94 G HN 0.687 nan 8.290 nan 0.000 0.518 95 V N 1.137 120.813 119.914 -0.396 0.000 2.508 95 V HA 0.296 4.413 4.120 -0.005 0.000 0.281 95 V C 1.266 177.343 176.094 -0.028 0.000 1.041 95 V CA 0.979 63.142 62.300 -0.229 0.000 1.016 95 V CB 1.402 33.143 31.823 -0.136 0.000 0.984 95 V HN 0.514 nan 8.190 nan 0.000 0.478 96 Q N 2.157 122.019 119.800 0.103 0.000 2.378 96 Q HA 0.204 4.541 4.340 -0.005 0.000 0.229 96 Q C 0.093 176.190 176.000 0.163 0.000 0.882 96 Q CA 0.396 56.263 55.803 0.108 0.000 0.936 96 Q CB 1.063 29.898 28.738 0.160 0.000 1.092 96 Q HN 0.796 nan 8.270 nan 0.000 0.535 97 T N 1.086 115.760 114.554 0.201 0.000 2.993 97 T HA 0.555 4.902 4.350 -0.005 0.000 0.312 97 T C -1.019 173.787 174.700 0.176 0.000 1.115 97 T CA -0.653 61.574 62.100 0.212 0.000 1.027 97 T CB 1.679 70.669 68.868 0.203 0.000 1.116 97 T HN 0.210 nan 8.240 nan 0.000 0.464 98 I N -0.750 119.908 120.570 0.147 0.000 2.740 98 I HA 0.896 5.063 4.170 -0.005 0.000 0.303 98 I C -1.061 175.106 176.117 0.084 0.000 1.044 98 I CA -1.313 60.064 61.300 0.128 0.000 1.064 98 I CB 1.938 40.016 38.000 0.130 0.000 1.249 98 I HN 0.282 nan 8.210 nan 0.000 0.433 99 V N 3.493 123.440 119.914 0.056 0.000 2.311 99 V HA 0.215 4.332 4.120 -0.005 0.000 0.275 99 V C -0.346 175.702 176.094 -0.076 0.000 1.022 99 V CA -0.228 62.074 62.300 0.003 0.000 0.830 99 V CB 0.800 32.635 31.823 0.020 0.000 1.012 99 V HN 0.736 nan 8.190 nan 0.000 0.452 100 D N 4.566 124.917 120.400 -0.081 0.000 2.374 100 D HA 0.084 4.721 4.640 -0.005 0.000 0.240 100 D C 0.825 176.997 176.300 -0.214 0.000 1.229 100 D CA -0.218 53.692 54.000 -0.149 0.000 0.895 100 D CB 1.714 42.479 40.800 -0.058 0.000 1.046 100 D HN 0.461 nan 8.370 nan 0.000 0.498 101 V N 1.647 121.309 119.914 -0.420 0.000 3.416 101 V HA 0.227 4.344 4.120 -0.005 0.000 0.334 101 V C 0.461 176.425 176.094 -0.216 0.000 1.271 101 V CA -0.593 61.489 62.300 -0.363 0.000 1.274 101 V CB -0.825 30.669 31.823 -0.548 0.000 1.153 101 V HN 0.267 nan 8.190 nan 0.000 0.433 102 S N 2.701 118.338 115.700 -0.105 0.000 2.510 102 S HA 0.403 4.870 4.470 -0.005 0.000 0.279 102 S C 0.872 175.447 174.600 -0.042 0.000 1.284 102 S CA 0.249 58.430 58.200 -0.031 0.000 1.059 102 S CB 0.739 63.943 63.200 0.006 0.000 0.901 102 S HN 0.895 nan 8.310 nan 0.000 0.491 103 T N 0.735 115.268 114.554 -0.035 0.000 2.849 103 T HA 0.373 4.720 4.350 -0.005 0.000 0.276 103 T C 1.026 175.827 174.700 0.168 0.000 0.971 103 T CA -0.782 61.377 62.100 0.098 0.000 0.949 103 T CB 0.110 69.082 68.868 0.173 0.000 1.093 103 T HN 0.372 nan 8.240 nan 0.000 0.545 104 F N 2.100 122.155 119.950 0.174 0.000 2.082 104 F HA -0.254 4.270 4.527 -0.006 0.000 0.298 104 F C 1.980 177.867 175.800 0.146 0.000 1.091 104 F CA 2.571 60.696 58.000 0.208 0.000 1.230 104 F CB -0.491 38.714 39.000 0.341 0.000 0.983 104 F HN 0.766 nan 8.300 nan 0.000 0.485 105 D N -0.337 120.115 120.400 0.087 0.000 2.340 105 D HA -0.069 4.568 4.640 -0.005 0.000 0.220 105 D C 1.723 178.013 176.300 -0.017 0.000 1.039 105 D CA 0.588 54.582 54.000 -0.010 0.000 0.866 105 D CB -0.720 40.248 40.800 0.279 0.000 0.913 105 D HN 0.489 nan 8.370 nan 0.000 0.523 106 I N 0.410 120.888 120.570 -0.154 0.000 3.812 106 I HA 0.152 4.319 4.170 -0.005 0.000 0.320 106 I C 1.314 177.285 176.117 -0.243 0.000 1.276 106 I CA 0.224 61.287 61.300 -0.395 0.000 1.164 106 I CB -0.069 37.552 38.000 -0.631 0.000 1.009 106 I HN 0.104 nan 8.210 nan 0.000 0.431 107 G N 2.531 111.220 108.800 -0.186 0.000 2.198 107 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.260 107 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.260 107 G C 0.535 175.393 174.900 -0.070 0.000 1.025 107 G CA 0.022 45.046 45.100 -0.126 0.000 0.769 107 G HN 0.526 nan 8.290 nan 0.000 0.507 108 R N 0.529 120.995 120.500 -0.056 0.000 2.486 108 R HA 0.058 4.394 4.340 -0.005 0.000 0.304 108 R C -0.853 175.461 176.300 0.023 0.000 0.913 108 R CA 0.879 56.976 56.100 -0.005 0.000 1.124 108 R CB 0.189 30.510 30.300 0.036 0.000 0.891 108 R HN 0.182 nan 8.270 nan 0.000 0.410 109 D N 5.212 125.621 120.400 0.014 0.000 2.462 109 D HA 0.032 4.668 4.640 -0.005 0.000 0.249 109 D C 0.722 177.039 176.300 0.028 0.000 1.117 109 D CA -0.326 53.691 54.000 0.028 0.000 0.900 109 D CB 1.549 42.355 40.800 0.010 0.000 1.039 109 D HN 0.372 nan 8.370 nan 0.000 0.516 110 V N 4.952 124.891 119.914 0.043 0.000 2.594 110 V HA -0.184 3.933 4.120 -0.005 0.000 0.253 110 V C 2.226 178.335 176.094 0.026 0.000 1.069 110 V CA 1.697 64.017 62.300 0.034 0.000 1.082 110 V CB -0.170 31.676 31.823 0.039 0.000 0.680 110 V HN 0.449 nan 8.190 nan 0.000 0.469 111 R N -0.744 119.773 120.500 0.029 0.000 2.081 111 R HA -0.135 4.201 4.340 -0.005 0.000 0.235 111 R C 2.155 178.464 176.300 0.015 0.000 1.131 111 R CA 1.763 57.876 56.100 0.022 0.000 0.960 111 R CB -0.513 29.802 30.300 0.027 0.000 0.856 111 R HN 0.488 nan 8.270 nan 0.000 0.436 112 L N 0.759 121.989 121.223 0.012 0.000 2.012 112 L HA -0.171 4.166 4.340 -0.005 0.000 0.210 112 L C 1.786 178.659 176.870 0.006 0.000 1.073 112 L CA 1.666 56.507 54.840 0.002 0.000 0.748 112 L CB -0.385 41.667 42.059 -0.012 0.000 0.891 112 L HN 0.056 nan 8.230 nan 0.000 0.431 113 L N -0.033 121.198 121.223 0.013 0.000 2.012 113 L HA -0.162 4.175 4.340 -0.005 0.000 0.210 113 L C 2.715 179.596 176.870 0.018 0.000 1.073 113 L CA 2.079 56.932 54.840 0.021 0.000 0.748 113 L CB -1.670 40.403 42.059 0.022 0.000 0.891 113 L HN 0.377 nan 8.230 nan 0.000 0.431 114 A N -1.067 121.762 122.820 0.015 0.000 1.902 114 A HA -0.248 4.069 4.320 -0.005 0.000 0.217 114 A C 2.357 179.944 177.584 0.006 0.000 1.181 114 A CA 1.710 53.755 52.037 0.013 0.000 0.623 114 A CB -0.574 18.433 19.000 0.013 0.000 0.818 114 A HN 0.505 nan 8.150 nan 0.000 0.443 115 E N 0.161 120.362 120.200 0.003 0.000 2.051 115 E HA -0.168 4.179 4.350 -0.005 0.000 0.192 115 E C 2.020 178.612 176.600 -0.013 0.000 0.991 115 E CA 2.075 58.473 56.400 -0.005 0.000 0.799 115 E CB -0.226 29.471 29.700 -0.005 0.000 0.748 115 E HN 0.546 nan 8.360 nan 0.000 0.449 116 V N -1.050 118.856 119.914 -0.014 0.000 2.453 116 V HA -0.140 3.977 4.120 -0.005 0.000 0.247 116 V C 2.352 178.431 176.094 -0.025 0.000 1.048 116 V CA 1.986 64.270 62.300 -0.027 0.000 1.049 116 V CB -0.580 31.224 31.823 -0.031 0.000 0.672 116 V HN 0.239 nan 8.190 nan 0.000 0.457 117 S N 0.532 116.228 115.700 -0.007 0.000 2.368 117 S HA -0.222 4.245 4.470 -0.005 0.000 0.225 117 S C 2.246 176.829 174.600 -0.029 0.000 1.030 117 S CA 1.943 60.138 58.200 -0.009 0.000 0.999 117 S CB -0.421 62.787 63.200 0.014 0.000 0.844 117 S HN 0.697 nan 8.310 nan 0.000 0.459 118 R N 0.611 121.100 120.500 -0.019 0.000 2.073 118 R HA -0.013 4.324 4.340 -0.005 0.000 0.234 118 R C 2.706 178.987 176.300 -0.033 0.000 1.134 118 R CA 1.433 57.519 56.100 -0.023 0.000 0.952 118 R CB -0.680 29.613 30.300 -0.012 0.000 0.850 118 R HN 0.513 nan 8.270 nan 0.000 0.433 119 A N 0.904 123.704 122.820 -0.033 0.000 1.933 119 A HA -0.058 4.259 4.320 -0.005 0.000 0.218 119 A C 2.196 179.751 177.584 -0.048 0.000 1.175 119 A CA 1.688 53.702 52.037 -0.038 0.000 0.628 119 A CB -0.414 18.562 19.000 -0.040 0.000 0.814 119 A HN 0.411 nan 8.150 nan 0.000 0.444 120 A N -1.536 121.251 122.820 -0.055 0.000 2.178 120 A HA 0.292 4.609 4.320 -0.005 0.000 0.211 120 A C 0.784 178.327 177.584 -0.069 0.000 1.157 120 A CA 1.041 53.041 52.037 -0.062 0.000 0.780 120 A CB -0.252 18.708 19.000 -0.066 0.000 0.828 120 A HN 0.538 nan 8.150 nan 0.000 0.476 121 D N -0.996 119.357 120.400 -0.078 0.000 2.697 121 D HA -0.126 4.511 4.640 -0.005 0.000 0.238 121 D C -0.851 175.347 176.300 -0.170 0.000 1.152 121 D CA 0.876 54.806 54.000 -0.117 0.000 0.666 121 D CB -1.413 39.330 40.800 -0.096 0.000 1.037 121 D HN 0.189 nan 8.370 nan 0.000 0.423 122 V N 3.109 122.929 119.914 -0.157 0.000 2.577 122 V HA 0.276 4.393 4.120 -0.005 0.000 0.303 122 V C 0.336 176.353 176.094 -0.129 0.000 1.042 122 V CA -0.986 61.224 62.300 -0.150 0.000 0.872 122 V CB 1.886 33.686 31.823 -0.038 0.000 0.998 122 V HN 0.265 nan 8.190 nan 0.000 0.423 123 H N 4.879 123.965 119.070 0.027 0.000 2.897 123 H HA 0.372 4.925 4.556 -0.005 0.000 0.347 123 H C -0.370 174.977 175.328 0.031 0.000 1.068 123 H CA 0.545 56.607 56.048 0.025 0.000 1.426 123 H CB 0.922 30.699 29.762 0.025 0.000 1.410 123 H HN 0.436 nan 8.280 nan 0.000 0.597 124 I N 2.965 123.622 120.570 0.145 0.000 2.478 124 I HA 0.103 4.270 4.170 -0.005 0.000 0.287 124 I C -0.261 175.890 176.117 0.057 0.000 1.042 124 I CA -0.810 60.543 61.300 0.088 0.000 1.067 124 I CB 2.120 40.157 38.000 0.062 0.000 1.233 124 I HN 0.130 nan 8.210 nan 0.000 0.431 125 V N 5.594 125.529 119.914 0.035 0.000 2.406 125 V HA 0.527 4.644 4.120 -0.005 0.000 0.272 125 V C 0.701 176.782 176.094 -0.021 0.000 1.043 125 V CA -0.333 61.965 62.300 -0.002 0.000 0.915 125 V CB 1.255 33.069 31.823 -0.014 0.000 0.988 125 V HN 0.845 nan 8.190 nan 0.000 0.466 126 A N 4.491 127.295 122.820 -0.027 0.000 2.264 126 A HA 0.921 5.238 4.320 -0.005 0.000 0.304 126 A C 0.213 177.763 177.584 -0.057 0.000 1.100 126 A CA -0.059 51.958 52.037 -0.034 0.000 0.839 126 A CB 1.003 19.994 19.000 -0.016 0.000 1.121 126 A HN 1.221 nan 8.150 nan 0.000 0.496 127 A N -0.261 122.523 122.820 -0.060 0.000 2.356 127 A HA 0.783 5.099 4.320 -0.005 0.000 0.323 127 A C 0.133 177.672 177.584 -0.076 0.000 1.119 127 A CA 0.053 52.039 52.037 -0.084 0.000 0.790 127 A CB 1.328 20.270 19.000 -0.096 0.000 1.273 127 A HN 1.146 nan 8.150 nan 0.000 0.452 128 T N -0.852 113.621 114.554 -0.134 0.000 2.768 128 T HA 0.793 5.140 4.350 -0.005 0.000 0.268 128 T C 0.459 174.981 174.700 -0.297 0.000 0.969 128 T CA 0.916 62.914 62.100 -0.170 0.000 1.008 128 T CB 0.930 69.662 68.868 -0.227 0.000 1.371 128 T HN 2.681 nan 8.240 nan 0.000 0.587 129 G N -0.308 108.129 108.800 -0.605 0.000 2.526 129 G HA2 0.090 4.047 3.960 -0.005 0.000 0.250 129 G HA3 0.090 4.047 3.960 -0.005 0.000 0.250 129 G C -1.775 173.097 174.900 -0.046 0.000 1.289 129 G CA -0.354 44.209 45.100 -0.896 0.000 0.947 129 G HN 0.885 nan 8.290 nan 0.000 0.517 130 L N -1.307 120.003 121.223 0.146 0.000 2.445 130 L HA 0.647 4.984 4.340 -0.005 0.000 0.262 130 L C 0.042 177.129 176.870 0.362 0.000 0.974 130 L CA -0.780 54.293 54.840 0.387 0.000 0.822 130 L CB 2.194 44.579 42.059 0.544 0.000 1.339 130 L HN 0.845 nan 8.230 nan 0.000 0.409 131 W N 2.568 123.935 121.300 0.112 0.000 2.090 131 W HA 0.350 5.008 4.660 -0.002 0.000 0.609 131 W C 0.700 177.249 176.519 0.050 0.000 1.671 131 W CA -0.232 57.107 57.345 -0.011 0.000 1.756 131 W CB 0.339 29.681 29.460 -0.197 0.000 2.998 131 W HN 0.341 nan 8.180 nan 0.000 0.761 132 F N 0.731 120.366 119.950 -0.526 0.000 2.668 132 F HA 0.321 4.846 4.527 -0.003 0.000 0.297 132 F C 0.176 175.758 175.800 -0.363 0.000 1.124 132 F CA -0.580 57.136 58.000 -0.475 0.000 1.353 132 F CB -0.583 38.022 39.000 -0.660 0.000 0.992 132 F HN 0.026 nan 8.300 nan 0.000 0.524 133 D N 2.365 122.677 120.400 -0.145 0.000 2.980 133 D HA 0.248 4.885 4.640 -0.005 0.000 0.333 133 D C -2.731 173.665 176.300 0.161 0.000 1.356 133 D CA -2.038 51.992 54.000 0.050 0.000 0.847 133 D CB 0.551 41.413 40.800 0.104 0.000 1.122 133 D HN 0.072 nan 8.370 nan 0.000 0.475 134 P HA 0.236 nan 4.420 nan 0.000 0.276 134 P C -2.538 174.817 177.300 0.092 0.000 1.230 134 P CA -1.068 62.158 63.100 0.210 0.000 0.776 134 P CB 1.074 32.931 31.700 0.260 0.000 0.888 135 P HA 0.192 nan 4.420 nan 0.000 0.279 135 P C 1.249 178.531 177.300 -0.031 0.000 1.282 135 P CA -0.453 62.686 63.100 0.065 0.000 0.788 135 P CB 1.150 32.932 31.700 0.137 0.000 1.139 136 L N -0.123 121.075 121.223 -0.042 0.000 2.042 136 L HA -0.187 4.150 4.340 -0.005 0.000 0.210 136 L C 2.595 179.400 176.870 -0.110 0.000 1.076 136 L CA 1.807 56.592 54.840 -0.092 0.000 0.749 136 L CB -0.965 41.060 42.059 -0.058 0.000 0.893 136 L HN 0.369 nan 8.230 nan 0.000 0.432 137 S N -0.882 114.779 115.700 -0.065 0.000 2.440 137 S HA -0.124 4.343 4.470 -0.005 0.000 0.238 137 S C 1.893 176.406 174.600 -0.144 0.000 1.010 137 S CA 1.096 59.243 58.200 -0.089 0.000 0.972 137 S CB -0.053 63.108 63.200 -0.065 0.000 0.774 137 S HN 0.296 nan 8.310 nan 0.000 0.501 138 M N 0.569 120.080 119.600 -0.149 0.000 2.429 138 M HA 0.176 4.653 4.480 -0.005 0.000 0.265 138 M C 1.970 178.069 176.300 -0.335 0.000 1.120 138 M CA 0.949 56.160 55.300 -0.149 0.000 1.173 138 M CB -0.974 31.620 32.600 -0.010 0.000 1.343 138 M HN 0.171 nan 8.290 nan 0.000 0.464 139 R N -0.083 120.048 120.500 -0.615 0.000 2.152 139 R HA -0.037 4.300 4.340 -0.005 0.000 0.232 139 R C 1.766 177.728 176.300 -0.564 0.000 1.117 139 R CA 0.950 56.360 56.100 -1.151 0.000 0.981 139 R CB -0.132 29.727 30.300 -0.736 0.000 0.870 139 R HN 0.289 nan 8.270 nan 0.000 0.451 140 M N 0.500 119.944 119.600 -0.260 0.000 2.618 140 M HA 0.042 4.519 4.480 -0.005 0.000 0.240 140 M C 0.157 176.442 176.300 -0.026 0.000 1.123 140 M CA 0.630 55.865 55.300 -0.109 0.000 1.060 140 M CB -0.111 32.438 32.600 -0.085 0.000 1.535 140 M HN -0.086 nan 8.290 nan 0.000 0.507 141 R N 1.337 121.850 120.500 0.021 0.000 2.490 141 R HA 0.292 4.629 4.340 -0.005 0.000 0.278 141 R C 0.668 177.048 176.300 0.133 0.000 1.069 141 R CA -0.044 56.098 56.100 0.070 0.000 1.080 141 R CB 0.461 30.788 30.300 0.045 0.000 1.030 141 R HN 0.236 nan 8.270 nan 0.000 0.491 142 S N -0.192 115.544 115.700 0.059 0.000 2.645 142 S HA 0.042 4.509 4.470 -0.005 0.000 0.266 142 S C 1.337 175.948 174.600 0.018 0.000 1.258 142 S CA -0.632 57.596 58.200 0.047 0.000 0.990 142 S CB 1.160 64.371 63.200 0.019 0.000 0.967 142 S HN 0.421 nan 8.310 nan 0.000 0.556 143 V N 1.255 121.171 119.914 0.003 0.000 2.332 143 V HA -0.194 3.923 4.120 -0.005 0.000 0.248 143 V C 2.314 178.384 176.094 -0.041 0.000 1.055 143 V CA 2.669 64.953 62.300 -0.027 0.000 1.038 143 V CB -1.244 30.574 31.823 -0.009 0.000 0.651 143 V HN 0.958 nan 8.190 nan 0.000 0.450 144 E N 0.101 120.287 120.200 -0.023 0.000 2.085 144 E HA -0.232 4.114 4.350 -0.005 0.000 0.194 144 E C 2.195 178.768 176.600 -0.044 0.000 0.994 144 E CA 1.958 58.342 56.400 -0.026 0.000 0.801 144 E CB -0.236 29.457 29.700 -0.012 0.000 0.743 144 E HN 0.742 nan 8.360 nan 0.000 0.453 145 E N 0.064 120.238 120.200 -0.043 0.000 2.072 145 E HA -0.099 4.248 4.350 -0.005 0.000 0.190 145 E C 2.064 178.607 176.600 -0.096 0.000 0.982 145 E CA 0.572 56.942 56.400 -0.050 0.000 0.803 145 E CB -0.044 29.634 29.700 -0.037 0.000 0.755 145 E HN 0.209 nan 8.360 nan 0.000 0.453 146 L N 0.631 121.759 121.223 -0.158 0.000 2.046 146 L HA -0.182 4.154 4.340 -0.005 0.000 0.208 146 L C 2.527 179.031 176.870 -0.610 0.000 1.077 146 L CA 1.215 55.812 54.840 -0.405 0.000 0.747 146 L CB -0.650 41.166 42.059 -0.405 0.000 0.896 146 L HN 0.178 nan 8.230 nan 0.000 0.432 147 T N -1.019 113.354 114.554 -0.302 0.000 2.720 147 T HA -0.246 4.101 4.350 -0.005 0.000 0.268 147 T C 1.902 176.552 174.700 -0.083 0.000 1.037 147 T CA 1.299 63.308 62.100 -0.153 0.000 1.144 147 T CB -0.192 68.652 68.868 -0.039 0.000 0.864 147 T HN 0.376 nan 8.240 nan 0.000 0.444 148 Q N -0.410 119.354 119.800 -0.061 0.000 2.084 148 Q HA -0.081 4.256 4.340 -0.005 0.000 0.202 148 Q C 2.080 178.095 176.000 0.025 0.000 0.978 148 Q CA 1.285 57.081 55.803 -0.011 0.000 0.844 148 Q CB -0.301 28.435 28.738 -0.004 0.000 0.898 148 Q HN 0.509 nan 8.270 nan 0.000 0.426 149 F N 0.597 120.458 119.950 -0.147 0.000 2.075 149 F HA -0.233 4.291 4.527 -0.005 0.000 0.297 149 F C 1.678 177.539 175.800 0.103 0.000 1.113 149 F CA 1.242 59.192 58.000 -0.084 0.000 1.218 149 F CB -0.265 38.638 39.000 -0.162 0.000 0.984 149 F HN -0.024 nan 8.300 nan 0.000 0.472 150 F N 0.530 120.401 119.950 -0.132 0.000 2.134 150 F HA -0.145 4.379 4.527 -0.006 0.000 0.299 150 F C 2.393 178.080 175.800 -0.189 0.000 1.097 150 F CA 0.884 58.749 58.000 -0.226 0.000 1.264 150 F CB -1.658 37.313 39.000 -0.049 0.000 1.001 150 F HN 0.006 nan 8.300 nan 0.000 0.479 151 L N -0.362 120.905 121.223 0.074 0.000 2.042 151 L HA -0.226 4.110 4.340 -0.005 0.000 0.210 151 L C 2.762 179.627 176.870 -0.008 0.000 1.076 151 L CA 1.383 56.237 54.840 0.024 0.000 0.749 151 L CB -0.602 41.470 42.059 0.023 0.000 0.893 151 L HN 0.083 nan 8.230 nan 0.000 0.432 152 R N 0.643 121.120 120.500 -0.038 0.000 2.083 152 R HA -0.202 4.135 4.340 -0.005 0.000 0.237 152 R C 2.005 178.296 176.300 -0.016 0.000 1.137 152 R CA 1.884 57.971 56.100 -0.022 0.000 0.951 152 R CB -0.179 30.092 30.300 -0.048 0.000 0.851 152 R HN 0.453 nan 8.270 nan 0.000 0.434 153 E N -0.115 119.994 120.200 -0.151 0.000 2.204 153 E HA -0.139 4.207 4.350 -0.005 0.000 0.194 153 E C 2.021 178.578 176.600 -0.071 0.000 0.989 153 E CA 1.067 57.385 56.400 -0.136 0.000 0.824 153 E CB 0.035 29.564 29.700 -0.285 0.000 0.756 153 E HN 0.477 nan 8.360 nan 0.000 0.477 154 I N 0.559 121.095 120.570 -0.057 0.000 2.429 154 I HA -0.196 3.971 4.170 -0.005 0.000 0.247 154 I C 2.281 178.384 176.117 -0.023 0.000 1.099 154 I CA 0.939 62.212 61.300 -0.045 0.000 1.422 154 I CB 0.046 38.021 38.000 -0.042 0.000 1.112 154 I HN -0.005 nan 8.210 nan 0.000 0.430 155 Q N -1.089 118.713 119.800 0.004 0.000 2.349 155 Q HA -0.053 4.284 4.340 -0.005 0.000 0.209 155 Q C 1.996 178.028 176.000 0.053 0.000 0.920 155 Q CA 0.606 56.421 55.803 0.020 0.000 0.901 155 Q CB 0.245 28.999 28.738 0.027 0.000 1.021 155 Q HN 0.541 nan 8.270 nan 0.000 0.519 156 H N -0.373 118.681 119.070 -0.026 0.000 2.406 156 H HA 0.241 4.794 4.556 -0.005 0.000 0.304 156 H C 0.273 175.593 175.328 -0.014 0.000 1.042 156 H CA 1.521 57.559 56.048 -0.015 0.000 1.360 156 H CB 1.196 30.953 29.762 -0.009 0.000 1.448 156 H HN 0.203 nan 8.280 nan 0.000 0.553 157 G N 0.509 109.311 108.800 0.003 0.000 2.333 157 G HA2 0.082 4.039 3.960 -0.005 0.000 0.330 157 G HA3 0.082 4.039 3.960 -0.005 0.000 0.330 157 G C -1.422 173.516 174.900 0.064 0.000 1.465 157 G CA -0.390 44.679 45.100 -0.052 0.000 0.996 157 G HN 0.202 nan 8.290 nan 0.000 0.655 158 I N 2.082 122.673 120.570 0.035 0.000 2.352 158 I HA 0.374 4.541 4.170 -0.005 0.000 0.290 158 I C 0.998 177.181 176.117 0.109 0.000 1.036 158 I CA 0.212 61.555 61.300 0.071 0.000 1.336 158 I CB 0.867 38.900 38.000 0.056 0.000 1.407 158 I HN 0.970 nan 8.210 nan 0.000 0.497 159 E N 3.568 123.863 120.200 0.159 0.000 3.148 159 E HA -0.307 4.040 4.350 -0.005 0.000 0.342 159 E C -0.079 176.613 176.600 0.153 0.000 1.461 159 E CA 1.573 58.071 56.400 0.164 0.000 1.588 159 E CB -0.559 29.229 29.700 0.146 0.000 1.798 159 E HN 0.927 nan 8.360 nan 0.000 0.512 160 D N 0.295 120.764 120.400 0.114 0.000 2.463 160 D HA 0.053 4.690 4.640 -0.005 0.000 0.224 160 D C 1.021 177.349 176.300 0.045 0.000 1.174 160 D CA 0.937 54.994 54.000 0.095 0.000 0.829 160 D CB -0.088 40.762 40.800 0.083 0.000 0.993 160 D HN 0.416 nan 8.370 nan 0.000 0.497 161 T N -4.387 110.186 114.554 0.032 0.000 3.051 161 T HA 0.297 4.644 4.350 -0.005 0.000 0.255 161 T C 1.881 176.563 174.700 -0.030 0.000 1.085 161 T CA 0.675 62.780 62.100 0.008 0.000 1.109 161 T CB -0.136 68.744 68.868 0.020 0.000 0.921 161 T HN 0.307 nan 8.240 nan 0.000 0.488 162 G N 1.565 110.320 108.800 -0.076 0.000 2.184 162 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.264 162 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.264 162 G C 0.101 174.953 174.900 -0.080 0.000 0.975 162 G CA 0.243 45.268 45.100 -0.125 0.000 0.642 162 G HN 0.673 nan 8.290 nan 0.000 0.536 163 I N 1.557 122.102 120.570 -0.042 0.000 2.452 163 I HA 0.251 4.418 4.170 -0.005 0.000 0.287 163 I C 1.074 177.172 176.117 -0.032 0.000 1.079 163 I CA -0.185 61.098 61.300 -0.027 0.000 1.387 163 I CB 0.528 38.523 38.000 -0.007 0.000 1.404 163 I HN 0.078 nan 8.210 nan 0.000 0.522 164 R N 5.203 125.680 120.500 -0.038 0.000 2.368 164 R HA 0.625 4.962 4.340 -0.005 0.000 0.302 164 R C -0.174 176.100 176.300 -0.044 0.000 1.002 164 R CA -0.757 55.318 56.100 -0.043 0.000 0.929 164 R CB 1.392 31.663 30.300 -0.047 0.000 1.073 164 R HN 0.707 nan 8.270 nan 0.000 0.464 165 A N 1.353 124.141 122.820 -0.053 0.000 2.462 165 A HA 0.323 4.640 4.320 -0.005 0.000 0.243 165 A C 1.028 178.565 177.584 -0.079 0.000 1.076 165 A CA 0.058 52.055 52.037 -0.067 0.000 0.773 165 A CB 0.373 19.321 19.000 -0.087 0.000 1.010 165 A HN 0.948 nan 8.150 nan 0.000 0.493 166 G N 0.769 109.518 108.800 -0.085 0.000 3.324 166 G HA2 0.460 4.417 3.960 -0.005 0.000 0.251 166 G HA3 0.460 4.417 3.960 -0.005 0.000 0.251 166 G C -0.023 174.791 174.900 -0.144 0.000 1.072 166 G CA 0.283 45.320 45.100 -0.105 0.000 0.787 166 G HN 0.731 nan 8.290 nan 0.000 0.537 167 I N -0.448 120.037 120.570 -0.142 0.000 2.984 167 I HA 0.528 4.694 4.170 -0.005 0.000 0.303 167 I C -1.481 174.540 176.117 -0.161 0.000 1.381 167 I CA -1.107 60.091 61.300 -0.170 0.000 0.988 167 I CB 2.385 40.304 38.000 -0.135 0.000 1.307 167 I HN -0.105 nan 8.210 nan 0.000 0.460 171 A N 0.647 123.627 122.820 0.267 0.000 2.555 171 A HA 0.992 5.309 4.320 -0.005 0.000 0.297 171 A C -0.460 177.252 177.584 0.213 0.000 1.060 171 A CA 0.060 52.283 52.037 0.310 0.000 0.710 171 A CB 1.560 20.748 19.000 0.314 0.000 1.282 171 A HN 2.543 nan 8.150 nan 0.000 0.399 172 T N -1.332 113.354 114.554 0.220 0.000 2.916 172 T HA 0.819 5.166 4.350 -0.005 0.000 0.292 172 T C -0.188 174.592 174.700 0.134 0.000 1.064 172 T CA -0.056 62.114 62.100 0.117 0.000 1.011 172 T CB 1.764 70.664 68.868 0.053 0.000 1.152 172 T HN 1.653 nan 8.240 nan 0.000 0.510 173 T N -1.492 113.054 114.554 -0.014 0.000 3.418 173 T HA 0.678 5.025 4.350 -0.005 0.000 0.315 173 T C 0.660 175.316 174.700 -0.072 0.000 1.447 173 T CA 0.008 62.066 62.100 -0.070 0.000 1.641 173 T CB -0.271 68.401 68.868 -0.327 0.000 0.904 173 T HN 1.987 nan 8.240 nan 0.000 0.640 174 G N 1.819 110.596 108.800 -0.038 0.000 2.500 174 G HA2 -0.077 3.880 3.960 -0.005 0.000 0.209 174 G HA3 -0.077 3.880 3.960 -0.005 0.000 0.209 174 G C -0.646 174.230 174.900 -0.040 0.000 1.283 174 G CA -0.675 44.395 45.100 -0.050 0.000 0.960 174 G HN 0.758 nan 8.290 nan 0.000 0.528 175 K N 0.712 121.087 120.400 -0.042 0.000 2.489 175 K HA 0.486 4.803 4.320 -0.005 0.000 0.278 175 K C 0.948 177.531 176.600 -0.028 0.000 1.000 175 K CA 0.391 56.656 56.287 -0.036 0.000 1.012 175 K CB 0.212 32.692 32.500 -0.033 0.000 0.903 175 K HN 1.494 nan 8.250 nan 0.000 0.485 176 A N 3.609 126.412 122.820 -0.029 0.000 2.511 176 A HA 0.091 4.408 4.320 -0.005 0.000 0.242 176 A C 0.390 177.973 177.584 -0.002 0.000 1.069 176 A CA 0.107 52.133 52.037 -0.019 0.000 0.763 176 A CB -0.105 18.871 19.000 -0.040 0.000 1.001 176 A HN 0.889 nan 8.150 nan 0.000 0.498 177 T N 0.842 115.409 114.554 0.022 0.000 2.748 177 T HA 0.301 4.648 4.350 -0.005 0.000 0.304 177 T C -1.797 172.936 174.700 0.055 0.000 1.041 177 T CA -0.828 61.301 62.100 0.049 0.000 1.033 177 T CB 0.226 69.150 68.868 0.093 0.000 0.995 177 T HN 0.352 nan 8.240 nan 0.000 0.536 178 P HA -0.040 nan 4.420 nan 0.000 0.215 178 P C 1.236 178.596 177.300 0.099 0.000 1.153 178 P CA 0.660 63.802 63.100 0.070 0.000 0.853 178 P CB -0.134 31.613 31.700 0.078 0.000 0.788 179 F N 0.704 120.669 119.950 0.024 0.000 2.102 179 F HA -0.182 4.341 4.527 -0.007 0.000 0.298 179 F C 2.161 177.997 175.800 0.061 0.000 1.105 179 F CA 1.628 59.651 58.000 0.039 0.000 1.239 179 F CB -1.071 37.954 39.000 0.043 0.000 0.991 179 F HN -0.115 nan 8.300 nan 0.000 0.474 180 Q N 0.206 119.968 119.800 -0.064 0.000 2.152 180 Q HA -0.247 4.090 4.340 -0.005 0.000 0.206 180 Q C 2.086 178.001 176.000 -0.141 0.000 0.985 180 Q CA 2.149 57.878 55.803 -0.123 0.000 0.863 180 Q CB -0.381 28.366 28.738 0.015 0.000 0.904 180 Q HN 0.575 nan 8.270 nan 0.000 0.422 181 E N 0.576 120.719 120.200 -0.095 0.000 2.070 181 E HA -0.226 4.121 4.350 -0.005 0.000 0.197 181 E C 2.082 178.623 176.600 -0.098 0.000 1.004 181 E CA 1.143 57.491 56.400 -0.086 0.000 0.805 181 E CB -0.278 29.392 29.700 -0.049 0.000 0.744 181 E HN 0.380 nan 8.360 nan 0.000 0.451 182 L N 0.677 121.811 121.223 -0.148 0.000 2.012 182 L HA -0.199 4.138 4.340 -0.005 0.000 0.210 182 L C 2.605 179.386 176.870 -0.149 0.000 1.073 182 L CA 0.949 55.699 54.840 -0.149 0.000 0.748 182 L CB -0.690 41.262 42.059 -0.180 0.000 0.891 182 L HN 0.060 nan 8.230 nan 0.000 0.431 183 V N -0.109 119.633 119.914 -0.285 0.000 2.332 183 V HA -0.289 3.828 4.120 -0.005 0.000 0.248 183 V C 2.451 178.635 176.094 0.150 0.000 1.055 183 V CA 1.563 63.825 62.300 -0.064 0.000 1.038 183 V CB -0.408 31.332 31.823 -0.138 0.000 0.651 183 V HN 0.256 nan 8.190 nan 0.000 0.450 184 L N -0.459 120.806 121.223 0.070 0.000 2.093 184 L HA -0.096 4.241 4.340 -0.005 0.000 0.208 184 L C 2.566 179.588 176.870 0.253 0.000 1.085 184 L CA 1.788 56.731 54.840 0.171 0.000 0.755 184 L CB -0.749 41.236 42.059 -0.124 0.000 0.904 184 L HN 0.237 nan 8.230 nan 0.000 0.435 185 R N -1.031 119.545 120.500 0.127 0.000 2.066 185 R HA -0.082 4.255 4.340 -0.005 0.000 0.232 185 R C 2.296 178.691 176.300 0.158 0.000 1.131 185 R CA 1.252 57.431 56.100 0.132 0.000 0.955 185 R CB -0.655 29.680 30.300 0.058 0.000 0.851 185 R HN 0.358 nan 8.270 nan 0.000 0.432 186 A N 1.515 124.424 122.820 0.148 0.000 1.902 186 A HA -0.122 4.195 4.320 -0.005 0.000 0.217 186 A C 2.413 180.202 177.584 0.343 0.000 1.181 186 A CA 1.698 53.830 52.037 0.159 0.000 0.623 186 A CB -0.681 18.316 19.000 -0.005 0.000 0.818 186 A HN 0.398 nan 8.150 nan 0.000 0.443 187 A N 0.003 123.089 122.820 0.444 0.000 1.883 187 A HA 0.090 4.407 4.320 -0.005 0.000 0.217 187 A C 2.546 180.237 177.584 0.178 0.000 1.186 187 A CA 2.390 54.615 52.037 0.313 0.000 0.624 187 A CB -1.182 17.953 19.000 0.226 0.000 0.822 187 A HN 1.154 nan 8.150 nan 0.000 0.444 188 A N -0.281 122.668 122.820 0.214 0.000 1.892 188 A HA -0.232 4.085 4.320 -0.005 0.000 0.218 188 A C 2.269 179.908 177.584 0.091 0.000 1.188 188 A CA 1.855 53.973 52.037 0.136 0.000 0.631 188 A CB -0.497 18.650 19.000 0.245 0.000 0.822 188 A HN 0.583 nan 8.150 nan 0.000 0.447 189 R N -0.786 119.782 120.500 0.112 0.000 2.075 189 R HA -0.003 4.334 4.340 -0.005 0.000 0.232 189 R C 2.535 178.875 176.300 0.066 0.000 1.126 189 R CA 1.148 57.294 56.100 0.076 0.000 0.963 189 R CB -0.466 29.876 30.300 0.070 0.000 0.858 189 R HN 0.511 nan 8.270 nan 0.000 0.435 190 A N 0.423 123.305 122.820 0.104 0.000 1.902 190 A HA -0.206 4.111 4.320 -0.005 0.000 0.217 190 A C 2.185 179.787 177.584 0.029 0.000 1.181 190 A CA 1.907 53.997 52.037 0.089 0.000 0.623 190 A CB -0.705 18.405 19.000 0.184 0.000 0.818 190 A HN 0.326 nan 8.150 nan 0.000 0.443 191 S N -0.377 115.327 115.700 0.007 0.000 2.359 191 S HA -0.144 4.323 4.470 -0.005 0.000 0.224 191 S C 1.963 176.539 174.600 -0.040 0.000 1.035 191 S CA 1.581 59.752 58.200 -0.049 0.000 1.018 191 S CB -0.536 62.609 63.200 -0.092 0.000 0.876 191 S HN 0.483 nan 8.310 nan 0.000 0.448 192 L N 1.076 122.288 121.223 -0.017 0.000 2.042 192 L HA -0.130 4.206 4.340 -0.005 0.000 0.210 192 L C 2.925 179.787 176.870 -0.013 0.000 1.076 192 L CA 1.380 56.211 54.840 -0.014 0.000 0.749 192 L CB -0.651 41.410 42.059 0.005 0.000 0.893 192 L HN 0.452 nan 8.230 nan 0.000 0.432 193 A N -0.613 122.205 122.820 -0.004 0.000 1.969 193 A HA -0.169 4.148 4.320 -0.005 0.000 0.218 193 A C 2.264 179.839 177.584 -0.015 0.000 1.169 193 A CA 2.164 54.199 52.037 -0.004 0.000 0.635 193 A CB -0.558 18.446 19.000 0.007 0.000 0.810 193 A HN 0.538 nan 8.150 nan 0.000 0.445 194 T N -6.618 107.920 114.554 -0.025 0.000 2.955 194 T HA 0.430 4.777 4.350 -0.005 0.000 0.251 194 T C 1.492 176.158 174.700 -0.057 0.000 1.002 194 T CA 1.060 63.137 62.100 -0.037 0.000 0.970 194 T CB 0.325 69.169 68.868 -0.040 0.000 1.091 194 T HN 1.659 nan 8.240 nan 0.000 0.495 195 G N 1.336 110.097 108.800 -0.066 0.000 2.184 195 G HA2 -0.255 3.701 3.960 -0.005 0.000 0.264 195 G HA3 -0.255 3.701 3.960 -0.005 0.000 0.264 195 G C 0.165 174.985 174.900 -0.133 0.000 0.975 195 G CA 0.120 45.166 45.100 -0.089 0.000 0.642 195 G HN 0.746 nan 8.290 nan 0.000 0.536 196 V N 3.562 123.394 119.914 -0.138 0.000 2.655 196 V HA 0.359 4.476 4.120 -0.005 0.000 0.300 196 V C -0.655 175.289 176.094 -0.251 0.000 1.044 196 V CA -0.523 61.662 62.300 -0.191 0.000 1.095 196 V CB 1.233 32.967 31.823 -0.150 0.000 0.952 196 V HN 0.309 nan 8.190 nan 0.000 0.485 197 P HA 0.308 nan 4.420 nan 0.000 0.276 197 P C -1.056 176.043 177.300 -0.335 0.000 1.261 197 P CA -0.276 62.520 63.100 -0.506 0.000 0.800 197 P CB 1.287 32.235 31.700 -1.253 0.000 1.066 198 V N 0.202 119.987 119.914 -0.215 0.000 2.555 198 V HA 0.508 4.625 4.120 -0.005 0.000 0.302 198 V C 0.456 176.597 176.094 0.079 0.000 1.038 198 V CA -0.202 62.022 62.300 -0.127 0.000 0.887 198 V CB 1.595 33.238 31.823 -0.300 0.000 0.991 198 V HN 0.656 nan 8.190 nan 0.000 0.434 199 T N 2.634 117.257 114.554 0.115 0.000 2.893 199 T HA 0.717 5.064 4.350 -0.005 0.000 0.291 199 T C -0.418 174.388 174.700 0.177 0.000 1.028 199 T CA -0.171 62.047 62.100 0.197 0.000 0.995 199 T CB 1.666 70.664 68.868 0.216 0.000 1.051 199 T HN 1.027 nan 8.240 nan 0.000 0.470 200 T N 0.860 115.527 114.554 0.187 0.000 2.908 200 T HA 0.554 4.901 4.350 -0.005 0.000 0.290 200 T C -0.812 173.984 174.700 0.160 0.000 1.034 200 T CA -0.730 61.502 62.100 0.220 0.000 1.010 200 T CB 1.283 70.305 68.868 0.256 0.000 1.068 200 T HN 0.754 nan 8.240 nan 0.000 0.481 201 H N 1.219 120.382 119.070 0.155 0.000 2.489 201 H HA 0.610 5.163 4.556 -0.006 0.000 0.322 201 H C 0.185 175.620 175.328 0.178 0.000 1.091 201 H CA -0.162 55.966 56.048 0.133 0.000 1.291 201 H CB 1.046 31.099 29.762 0.485 0.000 1.436 201 H HN 1.004 nan 8.280 nan 0.000 0.480 202 T N 1.273 115.808 114.554 -0.032 0.000 2.924 202 T HA 0.265 4.612 4.350 -0.005 0.000 0.291 202 T C -0.191 174.502 174.700 -0.011 0.000 1.045 202 T CA -1.140 61.005 62.100 0.074 0.000 1.015 202 T CB 1.432 70.345 68.868 0.074 0.000 1.103 202 T HN 0.521 nan 8.240 nan 0.000 0.496 203 S N 0.799 116.531 115.700 0.053 0.000 2.485 203 S HA 0.465 4.931 4.470 -0.005 0.000 0.312 203 S C 1.550 176.125 174.600 -0.042 0.000 1.102 203 S CA -0.293 57.905 58.200 -0.003 0.000 1.066 203 S CB -0.757 62.435 63.200 -0.013 0.000 1.102 203 S HN 0.977 nan 8.310 nan 0.000 0.519 204 A N 4.416 127.221 122.820 -0.025 0.000 1.908 204 A HA -0.081 4.236 4.320 -0.005 0.000 0.218 204 A C 2.440 179.930 177.584 -0.156 0.000 1.181 204 A CA 2.025 54.047 52.037 -0.025 0.000 0.627 204 A CB -1.298 17.741 19.000 0.065 0.000 0.818 204 A HN 1.253 nan 8.150 nan 0.000 0.445 205 S N -0.527 115.111 115.700 -0.103 0.000 2.440 205 S HA -0.206 4.261 4.470 -0.005 0.000 0.238 205 S C 1.511 176.008 174.600 -0.172 0.000 1.010 205 S CA 1.465 59.593 58.200 -0.120 0.000 0.972 205 S CB -0.431 62.729 63.200 -0.066 0.000 0.774 205 S HN 0.711 nan 8.310 nan 0.000 0.501 206 Q N 0.286 119.980 119.800 -0.176 0.000 2.280 206 Q HA 0.334 4.671 4.340 -0.005 0.000 0.201 206 Q C -0.292 175.551 176.000 -0.262 0.000 0.890 206 Q CA -0.327 55.370 55.803 -0.176 0.000 0.947 206 Q CB 0.136 28.807 28.738 -0.112 0.000 1.081 206 Q HN 0.487 nan 8.270 nan 0.000 0.502 207 R N 0.611 120.822 120.500 -0.482 0.000 3.525 207 R HA -0.198 4.139 4.340 -0.005 0.000 0.276 207 R C -0.292 175.837 176.300 -0.285 0.000 1.116 207 R CA 0.486 56.087 56.100 -0.831 0.000 0.745 207 R CB -1.573 28.285 30.300 -0.737 0.000 1.185 207 R HN 0.324 nan 8.270 nan 0.000 0.454 208 D N -0.043 120.279 120.400 -0.129 0.000 2.158 208 D HA -0.145 4.492 4.640 -0.005 0.000 0.197 208 D C 2.050 178.375 176.300 0.042 0.000 0.995 208 D CA 1.801 55.789 54.000 -0.019 0.000 0.846 208 D CB -0.381 40.428 40.800 0.014 0.000 0.941 208 D HN 0.611 nan 8.370 nan 0.000 0.456 209 G N 0.745 109.655 108.800 0.182 0.000 2.503 209 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.221 209 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.221 209 G C 1.501 176.390 174.900 -0.019 0.000 1.131 209 G CA 0.998 46.157 45.100 0.098 0.000 0.756 209 G HN 0.344 nan 8.290 nan 0.000 0.572 210 E N -0.448 119.807 120.200 0.092 0.000 2.072 210 E HA -0.145 4.202 4.350 -0.005 0.000 0.191 210 E C 2.456 179.028 176.600 -0.046 0.000 0.985 210 E CA 1.028 57.435 56.400 0.012 0.000 0.801 210 E CB -0.173 29.569 29.700 0.070 0.000 0.750 210 E HN 0.609 nan 8.360 nan 0.000 0.452 211 Q N 0.817 120.586 119.800 -0.051 0.000 2.079 211 Q HA -0.214 4.122 4.340 -0.005 0.000 0.200 211 Q C 2.142 178.043 176.000 -0.166 0.000 0.974 211 Q CA 1.261 57.013 55.803 -0.085 0.000 0.840 211 Q CB 0.132 28.826 28.738 -0.075 0.000 0.898 211 Q HN 0.314 nan 8.270 nan 0.000 0.430 212 Q N -0.054 119.620 119.800 -0.210 0.000 2.061 212 Q HA -0.194 4.143 4.340 -0.005 0.000 0.204 212 Q C 2.147 177.850 176.000 -0.495 0.000 0.984 212 Q CA 1.443 56.976 55.803 -0.449 0.000 0.846 212 Q CB -0.282 28.284 28.738 -0.286 0.000 0.902 212 Q HN 0.472 nan 8.270 nan 0.000 0.421 213 A N 1.452 124.141 122.820 -0.217 0.000 1.873 213 A HA -0.243 4.073 4.320 -0.005 0.000 0.218 213 A C 2.374 180.005 177.584 0.078 0.000 1.193 213 A CA 2.008 54.016 52.037 -0.048 0.000 0.629 213 A CB -1.098 17.707 19.000 -0.325 0.000 0.826 213 A HN 0.437 nan 8.150 nan 0.000 0.447 214 A N -0.218 122.596 122.820 -0.011 0.000 1.892 214 A HA -0.153 4.164 4.320 -0.005 0.000 0.218 214 A C 2.159 179.748 177.584 0.009 0.000 1.188 214 A CA 1.762 53.809 52.037 0.017 0.000 0.631 214 A CB -0.713 18.281 19.000 -0.011 0.000 0.822 214 A HN 0.540 nan 8.150 nan 0.000 0.447 215 I N -1.670 118.846 120.570 -0.091 0.000 2.142 215 I HA -0.250 3.917 4.170 -0.005 0.000 0.240 215 I C 2.293 178.426 176.117 0.028 0.000 1.078 215 I CA 1.384 62.624 61.300 -0.099 0.000 1.343 215 I CB -0.527 37.334 38.000 -0.231 0.000 1.046 215 I HN 0.286 nan 8.210 nan 0.000 0.405 216 F N 1.294 121.292 119.950 0.081 0.000 2.091 216 F HA -0.248 4.277 4.527 -0.004 0.000 0.299 216 F C 2.564 178.424 175.800 0.100 0.000 1.103 216 F CA 1.528 59.592 58.000 0.106 0.000 1.228 216 F CB -1.049 38.052 39.000 0.168 0.000 0.984 216 F HN 0.130 nan 8.300 nan 0.000 0.477 217 E N -0.326 120.060 120.200 0.309 0.000 2.150 217 E HA -0.148 4.199 4.350 -0.005 0.000 0.193 217 E C 2.304 178.982 176.600 0.130 0.000 0.985 217 E CA 1.230 57.749 56.400 0.199 0.000 0.814 217 E CB -0.244 29.568 29.700 0.187 0.000 0.752 217 E HN 0.409 nan 8.360 nan 0.000 0.466 218 S N 0.820 116.588 115.700 0.113 0.000 2.447 218 S HA -0.107 4.360 4.470 -0.005 0.000 0.233 218 S C 1.579 176.226 174.600 0.079 0.000 1.006 218 S CA 0.752 58.998 58.200 0.076 0.000 0.957 218 S CB 0.042 63.273 63.200 0.052 0.000 0.773 218 S HN 0.120 nan 8.310 nan 0.000 0.507 219 E N 0.729 120.996 120.200 0.110 0.000 2.479 219 E HA 0.205 4.552 4.350 -0.005 0.000 0.193 219 E C 1.303 177.955 176.600 0.085 0.000 1.049 219 E CA 0.527 56.988 56.400 0.102 0.000 0.870 219 E CB 0.061 29.844 29.700 0.138 0.000 0.944 219 E HN 0.727 nan 8.360 nan 0.000 0.492 220 G N 1.916 110.768 108.800 0.086 0.000 2.136 220 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.242 220 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.242 220 G C 0.029 174.958 174.900 0.049 0.000 0.989 220 G CA 0.357 45.492 45.100 0.060 0.000 0.682 220 G HN 0.240 nan 8.290 nan 0.000 0.522 221 L N 1.633 122.900 121.223 0.073 0.000 2.380 221 L HA 0.686 5.023 4.340 -0.005 0.000 0.273 221 L C 0.973 177.842 176.870 -0.001 0.000 1.138 221 L CA 0.280 55.137 54.840 0.027 0.000 0.832 221 L CB 1.385 43.455 42.059 0.019 0.000 1.124 221 L HN 0.291 nan 8.230 nan 0.000 0.454 222 S N 5.867 121.538 115.700 -0.049 0.000 2.510 222 S HA 0.256 4.723 4.470 -0.005 0.000 0.279 222 S C -1.560 172.936 174.600 -0.175 0.000 1.284 222 S CA -0.963 57.183 58.200 -0.091 0.000 1.059 222 S CB 0.690 63.842 63.200 -0.081 0.000 0.901 222 S HN 0.617 nan 8.310 nan 0.000 0.491 223 P HA -0.111 nan 4.420 nan 0.000 0.220 223 P C 1.365 178.395 177.300 -0.450 0.000 1.144 223 P CA 1.115 63.747 63.100 -0.781 0.000 0.800 223 P CB -0.082 30.895 31.700 -1.205 0.000 0.772 224 S N -1.550 114.011 115.700 -0.231 0.000 2.555 224 S HA -0.026 4.440 4.470 -0.005 0.000 0.230 224 S C 1.647 176.264 174.600 0.028 0.000 0.978 224 S CA 0.470 58.620 58.200 -0.082 0.000 0.934 224 S CB -0.614 62.553 63.200 -0.055 0.000 0.766 224 S HN 0.052 nan 8.310 nan 0.000 0.533 225 R N 0.714 121.198 120.500 -0.027 0.000 2.317 225 R HA 0.362 4.698 4.340 -0.005 0.000 0.208 225 R C -0.481 175.864 176.300 0.075 0.000 0.914 225 R CA 0.100 56.183 56.100 -0.029 0.000 1.060 225 R CB 0.185 30.412 30.300 -0.121 0.000 1.015 225 R HN 0.346 nan 8.270 nan 0.000 0.498 226 V N 0.587 120.599 119.914 0.164 0.000 2.588 226 V HA 0.235 4.352 4.120 -0.005 0.000 0.304 226 V C -0.458 175.802 176.094 0.276 0.000 1.042 226 V CA -1.181 61.236 62.300 0.195 0.000 0.877 226 V CB 2.449 34.345 31.823 0.121 0.000 0.996 226 V HN 0.125 nan 8.190 nan 0.000 0.425 227 C N 7.026 126.460 119.300 0.224 0.000 2.298 227 C HA 0.610 5.067 4.460 -0.005 0.000 0.323 227 C C -0.258 174.775 174.990 0.072 0.000 1.284 227 C CA -0.636 58.373 59.018 -0.016 0.000 1.577 227 C CB -0.214 27.336 27.740 -0.316 0.000 2.249 227 C HN 0.708 nan 8.230 nan 0.000 0.497 228 I N 6.674 127.267 120.570 0.038 0.000 2.291 228 I HA 0.306 4.472 4.170 -0.005 0.000 0.292 228 I C 1.176 177.279 176.117 -0.024 0.000 1.064 228 I CA 0.506 61.821 61.300 0.024 0.000 1.269 228 I CB 0.066 38.033 38.000 -0.055 0.000 1.418 228 I HN 0.908 nan 8.210 nan 0.000 0.485 229 G N 4.652 113.428 108.800 -0.040 0.000 2.528 229 G HA2 0.332 4.289 3.960 -0.005 0.000 0.289 229 G HA3 0.332 4.289 3.960 -0.005 0.000 0.289 229 G C 0.186 174.969 174.900 -0.195 0.000 1.192 229 G CA -0.198 44.806 45.100 -0.160 0.000 0.921 229 G HN 0.772 nan 8.290 nan 0.000 0.512 230 H N -0.942 118.047 119.070 -0.135 0.000 2.820 230 H HA -0.147 4.405 4.556 -0.006 0.000 0.295 230 H C 1.743 177.025 175.328 -0.076 0.000 1.187 230 H CA 0.501 56.446 56.048 -0.171 0.000 1.144 230 H CB -1.818 27.792 29.762 -0.253 0.000 1.354 230 H HN 0.338 nan 8.280 nan 0.000 0.395 231 S N 0.011 115.742 115.700 0.051 0.000 2.496 231 S HA -0.068 4.399 4.470 -0.005 0.000 0.224 231 S C 1.683 176.318 174.600 0.059 0.000 0.996 231 S CA 0.704 58.943 58.200 0.065 0.000 0.927 231 S CB 0.181 63.374 63.200 -0.012 0.000 0.774 231 S HN 0.671 nan 8.310 nan 0.000 0.524 232 D N 0.738 121.157 120.400 0.032 0.000 2.349 232 D HA -0.043 4.594 4.640 -0.005 0.000 0.224 232 D C 0.325 176.646 176.300 0.035 0.000 1.029 232 D CA 0.328 54.348 54.000 0.033 0.000 0.879 232 D CB -0.240 40.575 40.800 0.025 0.000 0.906 232 D HN 0.114 nan 8.370 nan 0.000 0.528 233 D N 0.069 120.487 120.400 0.029 0.000 2.363 233 D HA -0.003 4.633 4.640 -0.005 0.000 0.226 233 D C 0.311 176.633 176.300 0.038 0.000 1.020 233 D CA 0.640 54.653 54.000 0.022 0.000 0.892 233 D CB 0.379 41.175 40.800 -0.007 0.000 0.900 233 D HN 0.201 nan 8.370 nan 0.000 0.531 234 T N -0.962 113.628 114.554 0.060 0.000 2.907 234 T HA 0.204 4.550 4.350 -0.005 0.000 0.292 234 T C -0.547 174.195 174.700 0.071 0.000 1.043 234 T CA -0.773 61.364 62.100 0.061 0.000 1.003 234 T CB 1.553 70.466 68.868 0.075 0.000 1.084 234 T HN -0.313 nan 8.240 nan 0.000 0.483 235 D N 1.746 122.181 120.400 0.059 0.000 2.388 235 D HA 0.119 4.756 4.640 -0.005 0.000 0.221 235 D C -0.208 176.132 176.300 0.068 0.000 1.133 235 D CA -0.091 53.944 54.000 0.059 0.000 0.831 235 D CB 0.321 41.148 40.800 0.045 0.000 0.962 235 D HN 0.504 nan 8.370 nan 0.000 0.502 236 D N 1.311 121.766 120.400 0.092 0.000 2.398 236 D HA 0.015 4.651 4.640 -0.005 0.000 0.250 236 D C 1.320 177.697 176.300 0.129 0.000 1.287 236 D CA -0.068 53.999 54.000 0.111 0.000 0.992 236 D CB 0.291 41.164 40.800 0.123 0.000 1.071 236 D HN 0.136 nan 8.370 nan 0.000 0.514 237 L N 2.065 123.335 121.223 0.078 0.000 2.395 237 L HA -0.076 4.261 4.340 -0.005 0.000 0.218 237 L C 2.303 179.199 176.870 0.043 0.000 1.130 237 L CA 0.164 55.035 54.840 0.051 0.000 0.826 237 L CB -0.070 42.018 42.059 0.048 0.000 0.941 237 L HN 0.239 nan 8.230 nan 0.000 0.451 238 S N -0.614 115.127 115.700 0.068 0.000 2.355 238 S HA -0.222 4.245 4.470 -0.005 0.000 0.222 238 S C 1.856 176.499 174.600 0.072 0.000 1.031 238 S CA 1.247 59.485 58.200 0.063 0.000 0.993 238 S CB -0.308 62.932 63.200 0.067 0.000 0.859 238 S HN 0.474 nan 8.310 nan 0.000 0.453 239 Y N 2.384 122.671 120.300 -0.022 0.000 2.114 239 Y HA -0.093 4.455 4.550 -0.004 0.000 0.284 239 Y C 1.827 177.694 175.900 -0.056 0.000 1.143 239 Y CA 1.352 59.430 58.100 -0.037 0.000 1.135 239 Y CB -0.615 37.825 38.460 -0.034 0.000 0.980 239 Y HN 0.148 nan 8.280 nan 0.000 0.499 240 L N -0.296 120.764 121.223 -0.271 0.000 2.072 240 L HA -0.165 4.172 4.340 -0.005 0.000 0.205 240 L C 2.604 179.277 176.870 -0.327 0.000 1.079 240 L CA 1.883 56.494 54.840 -0.382 0.000 0.752 240 L CB -1.203 40.743 42.059 -0.189 0.000 0.906 240 L HN 0.395 nan 8.230 nan 0.000 0.436 241 T N -3.073 111.347 114.554 -0.224 0.000 2.867 241 T HA -0.071 4.276 4.350 -0.005 0.000 0.268 241 T C 1.942 176.474 174.700 -0.279 0.000 1.057 241 T CA 0.906 62.821 62.100 -0.309 0.000 1.136 241 T CB -0.728 68.100 68.868 -0.067 0.000 0.874 241 T HN 0.366 nan 8.240 nan 0.000 0.466 242 G N 1.926 110.631 108.800 -0.159 0.000 2.446 242 G HA2 -0.081 3.875 3.960 -0.005 0.000 0.217 242 G HA3 -0.081 3.875 3.960 -0.005 0.000 0.217 242 G C 1.516 176.350 174.900 -0.110 0.000 1.168 242 G CA 0.890 45.934 45.100 -0.093 0.000 0.771 242 G HN 0.526 nan 8.290 nan 0.000 0.551 243 L N 0.659 121.759 121.223 -0.204 0.000 2.017 243 L HA -0.080 4.257 4.340 -0.005 0.000 0.208 243 L C 3.444 180.287 176.870 -0.045 0.000 1.073 243 L CA 1.182 55.942 54.840 -0.132 0.000 0.745 243 L CB -0.544 41.327 42.059 -0.315 0.000 0.894 243 L HN 0.306 nan 8.230 nan 0.000 0.432 244 A N 0.068 122.721 122.820 -0.279 0.000 1.902 244 A HA -0.175 4.142 4.320 -0.005 0.000 0.217 244 A C 2.548 179.963 177.584 -0.281 0.000 1.181 244 A CA 1.741 53.542 52.037 -0.395 0.000 0.623 244 A CB -0.768 17.691 19.000 -0.902 0.000 0.818 244 A HN 0.411 nan 8.150 nan 0.000 0.443 245 A N -0.041 122.613 122.820 -0.276 0.000 1.940 245 A HA -0.203 4.114 4.320 -0.005 0.000 0.219 245 A C 2.160 179.780 177.584 0.061 0.000 1.176 245 A CA 1.688 53.753 52.037 0.047 0.000 0.631 245 A CB -0.450 18.596 19.000 0.077 0.000 0.814 245 A HN 0.563 nan 8.150 nan 0.000 0.446 246 R N -1.607 118.926 120.500 0.055 0.000 2.316 246 R HA 0.174 4.511 4.340 -0.005 0.000 0.202 246 R C 1.315 177.581 176.300 -0.057 0.000 1.029 246 R CA 0.605 56.747 56.100 0.071 0.000 1.018 246 R CB -0.133 30.295 30.300 0.213 0.000 0.888 246 R HN 0.747 nan 8.270 nan 0.000 0.471 247 G N -0.869 107.894 108.800 -0.062 0.000 2.163 247 G HA2 -0.273 3.683 3.960 -0.005 0.000 0.213 247 G HA3 -0.273 3.683 3.960 -0.005 0.000 0.213 247 G C -0.253 174.505 174.900 -0.236 0.000 0.991 247 G CA -0.573 44.446 45.100 -0.134 0.000 0.653 247 G HN 0.203 nan 8.290 nan 0.000 0.518 248 Y N 0.462 120.734 120.300 -0.046 0.000 2.457 248 Y HA 0.470 5.017 4.550 -0.004 0.000 0.341 248 Y C 1.277 177.119 175.900 -0.097 0.000 1.240 248 Y CA -0.503 57.564 58.100 -0.054 0.000 1.437 248 Y CB 0.469 38.892 38.460 -0.062 0.000 1.328 248 Y HN 0.011 nan 8.280 nan 0.000 0.588 249 L N 3.211 124.444 121.223 0.017 0.000 2.349 249 L HA 0.236 4.573 4.340 -0.005 0.000 0.275 249 L C -0.358 176.453 176.870 -0.098 0.000 1.115 249 L CA -0.502 54.267 54.840 -0.119 0.000 0.820 249 L CB 0.857 42.705 42.059 -0.352 0.000 1.135 249 L HN 0.339 nan 8.230 nan 0.000 0.445 250 V N 2.308 122.147 119.914 -0.124 0.000 2.328 250 V HA 0.419 4.535 4.120 -0.005 0.000 0.278 250 V C 0.752 176.775 176.094 -0.120 0.000 1.021 250 V CA -0.733 61.495 62.300 -0.121 0.000 0.838 250 V CB 1.384 33.126 31.823 -0.134 0.000 0.999 250 V HN 0.926 nan 8.190 nan 0.000 0.447 251 G N 5.627 114.361 108.800 -0.109 0.000 2.448 251 G HA2 0.482 4.439 3.960 -0.005 0.000 0.309 251 G HA3 0.482 4.439 3.960 -0.005 0.000 0.309 251 G C -0.191 174.672 174.900 -0.061 0.000 1.027 251 G CA -0.384 44.659 45.100 -0.096 0.000 1.104 251 G HN 0.696 nan 8.290 nan 0.000 0.428 252 L N 3.302 124.494 121.223 -0.052 0.000 2.449 252 L HA 0.253 4.590 4.340 -0.005 0.000 0.255 252 L C 0.123 176.974 176.870 -0.031 0.000 1.167 252 L CA -0.545 54.279 54.840 -0.027 0.000 1.090 252 L CB 0.552 42.605 42.059 -0.010 0.000 1.385 252 L HN 0.643 nan 8.230 nan 0.000 0.411 253 D N -0.810 119.563 120.400 -0.046 0.000 2.479 253 D HA 0.037 4.674 4.640 -0.005 0.000 0.218 253 D C 0.893 177.126 176.300 -0.111 0.000 1.177 253 D CA -0.291 53.674 54.000 -0.059 0.000 0.830 253 D CB 0.384 41.135 40.800 -0.081 0.000 1.014 253 D HN 0.173 nan 8.370 nan 0.000 0.503 254 R N 0.415 120.828 120.500 -0.145 0.000 2.816 254 R HA 0.290 4.626 4.340 -0.005 0.000 0.382 254 R C 1.060 177.345 176.300 -0.026 0.000 1.140 254 R CA -0.382 55.535 56.100 -0.305 0.000 1.050 254 R CB 0.293 30.203 30.300 -0.651 0.000 1.396 254 R HN 0.027 nan 8.270 nan 0.000 0.583 255 M N 1.460 121.098 119.600 0.063 0.000 2.089 255 M HA -0.130 4.347 4.480 -0.005 0.000 0.257 255 M C -0.748 175.664 176.300 0.186 0.000 1.071 255 M CA 2.111 57.510 55.300 0.165 0.000 1.096 255 M CB -1.212 31.487 32.600 0.166 0.000 1.330 255 M HN 0.049 nan 8.290 nan 0.000 0.403 256 P HA -0.020 nan 4.420 nan 0.000 0.255 256 P C -0.365 176.908 177.300 -0.046 0.000 1.248 256 P CA 0.276 63.110 63.100 -0.443 0.000 0.807 256 P CB -0.326 30.824 31.700 -0.917 0.000 1.150 257 Y N 1.137 121.409 120.300 -0.047 0.000 2.587 257 Y HA 0.348 4.894 4.550 -0.006 0.000 0.344 257 Y C 1.059 176.982 175.900 0.039 0.000 1.061 257 Y CA 0.388 58.474 58.100 -0.023 0.000 1.370 257 Y CB 0.186 38.722 38.460 0.126 0.000 1.163 257 Y HN -0.107 nan 8.280 nan 0.000 0.527 258 S N 1.878 117.622 115.700 0.073 0.000 2.562 258 S HA 0.662 5.129 4.470 -0.005 0.000 0.274 258 S C -0.229 174.462 174.600 0.152 0.000 1.160 258 S CA -0.201 58.092 58.200 0.155 0.000 0.933 258 S CB 0.744 64.022 63.200 0.132 0.000 1.100 258 S HN 0.652 nan 8.310 nan 0.000 0.468 259 A N 4.785 127.747 122.820 0.236 0.000 2.415 259 A HA 0.444 4.760 4.320 -0.005 0.000 0.248 259 A C 0.440 178.105 177.584 0.136 0.000 1.299 259 A CA -0.288 51.885 52.037 0.227 0.000 0.899 259 A CB -0.523 18.630 19.000 0.255 0.000 0.997 259 A HN 0.799 nan 8.150 nan 0.000 0.506 260 I N 0.564 121.200 120.570 0.110 0.000 2.662 260 I HA 0.189 4.356 4.170 -0.005 0.000 0.285 260 I C 1.509 177.670 176.117 0.073 0.000 1.161 260 I CA 1.527 62.875 61.300 0.081 0.000 1.415 260 I CB 0.307 38.348 38.000 0.069 0.000 1.385 260 I HN 0.500 nan 8.210 nan 0.000 0.552 261 G N 5.328 114.166 108.800 0.063 0.000 2.176 261 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.232 261 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.232 261 G C 0.388 175.323 174.900 0.059 0.000 0.986 261 G CA -0.208 44.926 45.100 0.056 0.000 0.643 261 G HN 0.562 nan 8.290 nan 0.000 0.522 262 L N -0.188 121.079 121.223 0.072 0.000 3.298 262 L HA 0.289 4.626 4.340 -0.005 0.000 0.296 262 L C 1.720 178.631 176.870 0.068 0.000 1.237 262 L CA 0.042 54.928 54.840 0.077 0.000 1.038 262 L CB 0.546 42.674 42.059 0.115 0.000 1.423 262 L HN 0.088 nan 8.230 nan 0.000 0.605 263 E N 0.949 121.184 120.200 0.058 0.000 2.267 263 E HA -0.146 4.201 4.350 -0.005 0.000 0.197 263 E C 2.082 178.702 176.600 0.034 0.000 0.998 263 E CA 1.217 57.646 56.400 0.048 0.000 0.830 263 E CB -0.133 29.592 29.700 0.041 0.000 0.751 263 E HN 0.450 nan 8.360 nan 0.000 0.491 264 G N 0.408 109.227 108.800 0.031 0.000 2.848 264 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.208 264 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.208 264 G C 0.249 175.158 174.900 0.015 0.000 1.152 264 G CA -0.226 44.886 45.100 0.020 0.000 0.789 264 G HN 0.242 nan 8.290 nan 0.000 0.531 265 N N 0.002 118.717 118.700 0.024 0.000 2.589 265 N HA 0.467 5.204 4.740 -0.005 0.000 0.232 265 N C 1.529 177.042 175.510 0.006 0.000 1.015 265 N CA -0.047 53.012 53.050 0.015 0.000 0.931 265 N CB 0.926 39.435 38.487 0.036 0.000 1.150 265 N HN -0.042 nan 8.380 nan 0.000 0.512 266 A N 2.392 125.205 122.820 -0.012 0.000 1.940 266 A HA -0.191 4.126 4.320 -0.005 0.000 0.219 266 A C 2.214 179.783 177.584 -0.024 0.000 1.176 266 A CA 2.006 54.034 52.037 -0.016 0.000 0.631 266 A CB -0.686 18.299 19.000 -0.025 0.000 0.814 266 A HN 0.752 nan 8.150 nan 0.000 0.446 267 S N -0.016 115.653 115.700 -0.050 0.000 2.387 267 S HA 0.121 4.588 4.470 -0.005 0.000 0.226 267 S C 2.096 176.682 174.600 -0.022 0.000 1.026 267 S CA 1.167 59.336 58.200 -0.052 0.000 0.972 267 S CB -0.622 62.440 63.200 -0.230 0.000 0.814 267 S HN 0.849 nan 8.310 nan 0.000 0.477 268 A N 2.437 125.216 122.820 -0.067 0.000 1.873 268 A HA 0.123 4.440 4.320 -0.005 0.000 0.215 268 A C 2.268 179.763 177.584 -0.147 0.000 1.186 268 A CA 1.310 53.246 52.037 -0.168 0.000 0.616 268 A CB -0.907 18.177 19.000 0.140 0.000 0.823 268 A HN 0.473 nan 8.150 nan 0.000 0.442 269 L N -0.254 120.963 121.223 -0.009 0.000 2.042 269 L HA -0.199 4.137 4.340 -0.005 0.000 0.210 269 L C 2.720 179.582 176.870 -0.013 0.000 1.076 269 L CA 2.469 57.324 54.840 0.025 0.000 0.749 269 L CB -1.263 40.815 42.059 0.031 0.000 0.893 269 L HN 0.432 nan 8.230 nan 0.000 0.432 270 A N -0.879 121.918 122.820 -0.037 0.000 1.969 270 A HA -0.180 4.137 4.320 -0.005 0.000 0.218 270 A C 2.129 179.672 177.584 -0.069 0.000 1.169 270 A CA 1.568 53.594 52.037 -0.019 0.000 0.635 270 A CB -0.425 18.591 19.000 0.027 0.000 0.810 270 A HN 0.457 nan 8.150 nan 0.000 0.445 271 L N -2.339 118.744 121.223 -0.234 0.000 2.221 271 L HA 0.249 4.585 4.340 -0.005 0.000 0.202 271 L C 1.730 178.520 176.870 -0.134 0.000 1.074 271 L CA 1.617 56.241 54.840 -0.360 0.000 0.795 271 L CB -0.442 41.127 42.059 -0.817 0.000 0.960 271 L HN 0.259 nan 8.230 nan 0.000 0.458 272 F N 0.620 120.622 119.950 0.088 0.000 2.473 272 F HA 0.520 5.044 4.527 -0.004 0.000 0.294 272 F C 1.720 177.608 175.800 0.148 0.000 1.103 272 F CA 0.075 58.153 58.000 0.130 0.000 1.442 272 F CB -1.311 37.706 39.000 0.028 0.000 1.097 272 F HN 0.183 nan 8.300 nan 0.000 0.547 273 G N 0.276 109.215 108.800 0.231 0.000 2.782 273 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.228 273 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.228 273 G C 0.439 175.431 174.900 0.153 0.000 1.372 273 G CA -0.055 45.140 45.100 0.159 0.000 0.862 273 G HN 0.458 nan 8.290 nan 0.000 0.547 274 T N -2.264 112.354 114.554 0.106 0.000 3.228 274 T HA 0.528 4.875 4.350 -0.005 0.000 0.278 274 T C 0.692 175.437 174.700 0.074 0.000 1.014 274 T CA 0.107 62.259 62.100 0.087 0.000 0.904 274 T CB 0.217 69.122 68.868 0.062 0.000 1.110 274 T HN 0.679 nan 8.240 nan 0.000 0.541 275 R N 1.914 122.465 120.500 0.085 0.000 2.474 275 R HA 0.617 4.954 4.340 -0.005 0.000 0.295 275 R C 0.360 176.704 176.300 0.072 0.000 0.980 275 R CA -0.487 55.651 56.100 0.064 0.000 0.934 275 R CB 1.337 31.674 30.300 0.062 0.000 1.101 275 R HN 0.435 nan 8.270 nan 0.000 0.469 276 S N 2.201 117.917 115.700 0.026 0.000 2.614 276 S HA 0.047 4.513 4.470 -0.005 0.000 0.265 276 S C 1.350 175.976 174.600 0.044 0.000 1.303 276 S CA -0.880 57.322 58.200 0.004 0.000 1.000 276 S CB 0.460 63.582 63.200 -0.130 0.000 0.935 276 S HN 0.918 nan 8.310 nan 0.000 0.551 277 W N 0.909 122.216 121.300 0.011 0.000 2.374 277 W HA -0.153 4.504 4.660 -0.006 0.000 0.288 277 W C 1.155 177.615 176.519 -0.099 0.000 1.218 277 W CA 1.102 58.461 57.345 0.023 0.000 1.245 277 W CB -1.182 28.378 29.460 0.167 0.000 1.126 277 W HN 0.657 nan 8.180 nan 0.000 0.545 278 Q N 1.224 120.502 119.800 -0.870 0.000 2.084 278 Q HA -0.127 4.210 4.340 -0.005 0.000 0.202 278 Q C 2.354 178.138 176.000 -0.360 0.000 0.978 278 Q CA 3.294 58.456 55.803 -1.069 0.000 0.844 278 Q CB -0.948 27.113 28.738 -1.129 0.000 0.898 278 Q HN 0.152 nan 8.270 nan 0.000 0.426 279 T N 0.469 114.912 114.554 -0.185 0.000 2.684 279 T HA -0.174 4.173 4.350 -0.005 0.000 0.267 279 T C 1.679 176.391 174.700 0.020 0.000 1.036 279 T CA 1.482 63.559 62.100 -0.038 0.000 1.148 279 T CB -0.158 68.700 68.868 -0.017 0.000 0.863 279 T HN 0.248 nan 8.240 nan 0.000 0.436 280 R N 0.916 121.443 120.500 0.045 0.000 2.073 280 R HA 0.014 4.351 4.340 -0.005 0.000 0.234 280 R C 2.857 179.217 176.300 0.101 0.000 1.134 280 R CA 1.370 57.522 56.100 0.087 0.000 0.952 280 R CB -0.553 29.825 30.300 0.130 0.000 0.850 280 R HN 0.362 nan 8.270 nan 0.000 0.433 281 A N 1.259 124.145 122.820 0.111 0.000 1.933 281 A HA -0.132 4.185 4.320 -0.005 0.000 0.218 281 A C 2.176 179.898 177.584 0.230 0.000 1.175 281 A CA 1.151 53.288 52.037 0.166 0.000 0.628 281 A CB -0.586 18.492 19.000 0.130 0.000 0.814 281 A HN 0.208 nan 8.150 nan 0.000 0.444 282 L N -0.599 120.755 121.223 0.219 0.000 2.187 282 L HA -0.219 4.118 4.340 -0.005 0.000 0.213 282 L C 2.451 179.401 176.870 0.132 0.000 1.100 282 L CA 0.941 55.910 54.840 0.215 0.000 0.765 282 L CB -0.517 41.638 42.059 0.160 0.000 0.904 282 L HN 0.424 nan 8.230 nan 0.000 0.437 283 L N -0.550 120.735 121.223 0.104 0.000 2.046 283 L HA -0.249 4.087 4.340 -0.005 0.000 0.208 283 L C 2.462 179.375 176.870 0.073 0.000 1.077 283 L CA 1.328 56.214 54.840 0.076 0.000 0.747 283 L CB -0.459 41.636 42.059 0.060 0.000 0.896 283 L HN 0.220 nan 8.230 nan 0.000 0.432 284 I N 0.044 120.664 120.570 0.085 0.000 2.118 284 I HA -0.382 3.785 4.170 -0.005 0.000 0.241 284 I C 2.736 178.896 176.117 0.072 0.000 1.070 284 I CA 1.662 63.005 61.300 0.072 0.000 1.327 284 I CB -0.436 37.615 38.000 0.085 0.000 1.034 284 I HN 0.243 nan 8.210 nan 0.000 0.405 285 K N 1.109 121.563 120.400 0.090 0.000 2.063 285 K HA -0.211 4.106 4.320 -0.005 0.000 0.208 285 K C 2.233 178.865 176.600 0.053 0.000 1.048 285 K CA 1.527 57.852 56.287 0.062 0.000 0.928 285 K CB -0.153 32.381 32.500 0.057 0.000 0.713 285 K HN 0.331 nan 8.250 nan 0.000 0.442 286 A N 1.315 124.173 122.820 0.064 0.000 1.883 286 A HA -0.164 4.153 4.320 -0.005 0.000 0.217 286 A C 2.115 179.745 177.584 0.078 0.000 1.186 286 A CA 1.451 53.524 52.037 0.061 0.000 0.624 286 A CB -0.619 18.419 19.000 0.062 0.000 0.822 286 A HN 0.324 nan 8.150 nan 0.000 0.444 287 L N -0.862 120.414 121.223 0.088 0.000 2.072 287 L HA -0.127 4.210 4.340 -0.005 0.000 0.205 287 L C 2.500 179.448 176.870 0.130 0.000 1.079 287 L CA 1.056 55.980 54.840 0.140 0.000 0.752 287 L CB -0.503 41.618 42.059 0.104 0.000 0.906 287 L HN 0.369 nan 8.230 nan 0.000 0.436 288 I N 0.114 120.726 120.570 0.070 0.000 2.163 288 I HA -0.324 3.843 4.170 -0.005 0.000 0.243 288 I C 1.912 178.030 176.117 0.002 0.000 1.085 288 I CA 1.322 62.641 61.300 0.031 0.000 1.347 288 I CB -0.371 37.639 38.000 0.017 0.000 1.044 288 I HN 0.257 nan 8.210 nan 0.000 0.408 289 D N 0.601 121.008 120.400 0.012 0.000 2.309 289 D HA -0.115 4.522 4.640 -0.005 0.000 0.212 289 D C 1.860 178.146 176.300 -0.022 0.000 0.968 289 D CA 0.968 54.965 54.000 -0.006 0.000 0.882 289 D CB -0.122 40.681 40.800 0.006 0.000 0.918 289 D HN 0.338 nan 8.370 nan 0.000 0.503 290 R N -1.011 119.483 120.500 -0.011 0.000 2.393 290 R HA 0.300 4.637 4.340 -0.005 0.000 0.244 290 R C 1.016 177.127 176.300 -0.316 0.000 0.920 290 R CA 0.390 56.456 56.100 -0.057 0.000 1.076 290 R CB 0.879 31.243 30.300 0.106 0.000 1.119 290 R HN 0.084 nan 8.270 nan 0.000 0.524 291 G N 0.118 108.753 108.800 -0.276 0.000 2.159 291 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.227 291 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.227 291 G C 0.011 174.657 174.900 -0.423 0.000 0.986 291 G CA -0.392 44.484 45.100 -0.372 0.000 0.651 291 G HN 0.331 nan 8.290 nan 0.000 0.523 292 Y N 1.246 121.535 120.300 -0.017 0.000 2.625 292 Y HA 0.221 4.768 4.550 -0.005 0.000 0.285 292 Y C 2.298 178.181 175.900 -0.028 0.000 1.168 292 Y CA 0.141 58.227 58.100 -0.022 0.000 1.250 292 Y CB 0.143 38.590 38.460 -0.022 0.000 1.130 292 Y HN 0.535 nan 8.280 nan 0.000 0.526 293 K N -0.741 119.693 120.400 0.055 0.000 2.113 293 K HA -0.221 4.096 4.320 -0.005 0.000 0.208 293 K C 0.426 177.036 176.600 0.017 0.000 1.047 293 K CA 2.214 58.517 56.287 0.026 0.000 0.928 293 K CB -0.136 32.361 32.500 -0.004 0.000 0.716 293 K HN 0.105 nan 8.250 nan 0.000 0.446 294 D N 0.574 120.988 120.400 0.024 0.000 2.363 294 D HA -0.017 4.620 4.640 -0.005 0.000 0.226 294 D C 1.010 177.313 176.300 0.005 0.000 1.020 294 D CA 0.486 54.491 54.000 0.007 0.000 0.892 294 D CB 0.210 41.016 40.800 0.009 0.000 0.900 294 D HN 0.285 nan 8.370 nan 0.000 0.531 295 R N 0.111 120.628 120.500 0.028 0.000 2.468 295 R HA 0.310 4.647 4.340 -0.005 0.000 0.280 295 R C 0.265 176.532 176.300 -0.055 0.000 0.963 295 R CA -0.133 55.963 56.100 -0.007 0.000 1.083 295 R CB 1.077 31.393 30.300 0.025 0.000 1.200 295 R HN 0.160 nan 8.270 nan 0.000 0.541 296 I N 1.667 122.204 120.570 -0.056 0.000 2.441 296 I HA 0.366 4.532 4.170 -0.005 0.000 0.295 296 I C -0.345 175.702 176.117 -0.116 0.000 0.994 296 I CA -0.788 60.468 61.300 -0.073 0.000 1.144 296 I CB 1.831 39.810 38.000 -0.035 0.000 1.314 296 I HN -0.216 nan 8.210 nan 0.000 0.445 297 L N 6.364 127.503 121.223 -0.140 0.000 2.386 297 L HA 0.653 4.990 4.340 -0.005 0.000 0.271 297 L C -0.873 175.938 176.870 -0.098 0.000 0.993 297 L CA -0.916 53.835 54.840 -0.149 0.000 0.819 297 L CB 2.300 44.216 42.059 -0.238 0.000 1.294 297 L HN 0.245 nan 8.230 nan 0.000 0.414 298 V N 1.500 121.364 119.914 -0.083 0.000 2.628 298 V HA 0.759 4.876 4.120 -0.005 0.000 0.306 298 V C -0.179 175.890 176.094 -0.041 0.000 1.045 298 V CA -0.221 62.043 62.300 -0.060 0.000 0.905 298 V CB 1.901 33.686 31.823 -0.063 0.000 0.997 298 V HN 0.868 nan 8.190 nan 0.000 0.436 299 S N 0.535 116.205 115.700 -0.050 0.000 2.724 299 S HA 0.505 4.972 4.470 -0.005 0.000 0.278 299 S C -0.219 174.330 174.600 -0.086 0.000 1.190 299 S CA -0.362 57.824 58.200 -0.024 0.000 0.860 299 S CB 1.308 64.582 63.200 0.123 0.000 1.206 299 S HN 0.896 nan 8.310 nan 0.000 0.507 300 H N 0.407 119.568 119.070 0.152 0.000 2.788 300 H HA 0.380 4.933 4.556 -0.005 0.000 0.262 300 H C -0.082 175.379 175.328 0.223 0.000 0.968 300 H CA 0.507 56.672 56.048 0.196 0.000 1.218 300 H CB 0.242 30.150 29.762 0.243 0.000 1.443 300 H HN 0.574 nan 8.280 nan 0.000 0.478 301 D N -0.435 120.172 120.400 0.344 0.000 2.772 301 D HA -0.211 4.426 4.640 -0.005 0.000 0.233 301 D C -0.410 176.158 176.300 0.447 0.000 1.143 301 D CA 0.284 54.486 54.000 0.337 0.000 0.700 301 D CB -1.008 39.780 40.800 -0.020 0.000 1.076 301 D HN 0.483 nan 8.370 nan 0.000 0.430 302 W N -0.126 121.265 121.300 0.152 0.000 2.089 302 W HA 0.548 5.205 4.660 -0.005 0.000 0.362 302 W C 0.248 176.657 176.519 -0.183 0.000 1.362 302 W CA -0.406 56.913 57.345 -0.043 0.000 1.460 302 W CB 0.566 29.875 29.460 -0.251 0.000 1.204 302 W HN 0.078 nan 8.180 nan 0.000 0.657 303 L N 0.181 120.902 121.223 -0.837 0.000 2.671 303 L HA 0.369 4.706 4.340 -0.005 0.000 0.259 303 L C -0.810 175.573 176.870 -0.812 0.000 1.021 303 L CA -0.862 53.558 54.840 -0.699 0.000 0.871 303 L CB 1.338 43.086 42.059 -0.518 0.000 1.472 303 L HN 0.322 nan 8.230 nan 0.000 0.410 304 F N 0.154 120.078 119.950 -0.043 0.000 2.720 304 F HA 0.511 5.035 4.527 -0.005 0.000 0.301 304 F C 1.223 177.050 175.800 0.045 0.000 1.103 304 F CA -0.096 57.918 58.000 0.023 0.000 1.291 304 F CB 1.139 40.169 39.000 0.050 0.000 1.086 304 F HN 0.621 nan 8.300 nan 0.000 0.592 305 G N -0.615 108.268 108.800 0.139 0.000 2.696 305 G HA2 0.509 4.466 3.960 -0.005 0.000 0.295 305 G HA3 0.509 4.466 3.960 -0.005 0.000 0.295 305 G C -2.086 173.020 174.900 0.344 0.000 1.398 305 G CA -0.372 44.895 45.100 0.279 0.000 0.920 305 G HN -0.171 nan 8.290 nan 0.000 0.492 306 F N 2.381 122.539 119.950 0.347 0.000 3.358 306 F HA 0.358 4.882 4.527 -0.006 0.000 0.396 306 F C 0.799 176.715 175.800 0.193 0.000 1.225 306 F CA -1.519 56.577 58.000 0.160 0.000 1.280 306 F CB 1.339 40.356 39.000 0.028 0.000 2.012 306 F HN 0.487 nan 8.300 nan 0.000 0.685 307 S N 0.168 116.058 115.700 0.318 0.000 2.511 307 S HA 0.006 4.472 4.470 -0.005 0.000 0.214 307 S C 1.334 175.675 174.600 -0.431 0.000 0.997 307 S CA 0.629 58.610 58.200 -0.365 0.000 0.908 307 S CB -0.162 62.386 63.200 -1.086 0.000 0.803 307 S HN 0.433 nan 8.310 nan 0.000 0.504 308 S N -0.213 115.435 115.700 -0.087 0.000 2.701 308 S HA 0.309 4.776 4.470 -0.005 0.000 0.220 308 S C -0.064 174.581 174.600 0.074 0.000 0.954 308 S CA -0.468 57.730 58.200 -0.002 0.000 0.936 308 S CB -0.584 62.740 63.200 0.208 0.000 0.777 308 S HN 0.606 nan 8.310 nan 0.000 0.518 309 Y N 1.027 121.078 120.300 -0.414 0.000 3.048 309 Y HA 0.573 5.119 4.550 -0.006 0.000 0.305 309 Y C -0.094 175.597 175.900 -0.348 0.000 1.538 309 Y CA -1.694 56.139 58.100 -0.446 0.000 1.082 309 Y CB 0.749 38.707 38.460 -0.837 0.000 1.388 309 Y HN 0.086 nan 8.280 nan 0.000 0.557 310 V N 0.550 120.012 119.914 -0.752 0.000 2.999 310 V HA 0.269 4.386 4.120 -0.005 0.000 0.307 310 V C 0.026 175.975 176.094 -0.242 0.000 1.084 310 V CA -0.463 61.545 62.300 -0.486 0.000 1.155 310 V CB -0.076 31.413 31.823 -0.557 0.000 0.975 310 V HN 0.722 nan 8.190 nan 0.000 0.490 311 T N 4.365 118.835 114.554 -0.140 0.000 2.930 311 T HA 0.183 4.530 4.350 -0.005 0.000 0.306 311 T C 0.909 175.539 174.700 -0.117 0.000 1.045 311 T CA 0.777 62.831 62.100 -0.077 0.000 1.134 311 T CB -0.098 68.722 68.868 -0.080 0.000 0.961 311 T HN 1.049 nan 8.240 nan 0.000 0.545 312 N N 0.088 118.713 118.700 -0.126 0.000 2.863 312 N HA -0.179 4.558 4.740 -0.005 0.000 0.245 312 N C 0.829 176.319 175.510 -0.033 0.000 1.001 312 N CA 0.593 53.593 53.050 -0.084 0.000 0.901 312 N CB -1.374 37.065 38.487 -0.079 0.000 1.124 312 N HN 0.601 nan 8.380 nan 0.000 0.582 313 I N 0.481 121.024 120.570 -0.046 0.000 2.248 313 I HA -0.204 3.963 4.170 -0.005 0.000 0.248 313 I C 2.309 178.479 176.117 0.088 0.000 1.107 313 I CA 1.667 62.978 61.300 0.018 0.000 1.373 313 I CB -0.141 37.827 38.000 -0.053 0.000 1.055 313 I HN 0.309 nan 8.210 nan 0.000 0.418 314 M N 0.380 120.030 119.600 0.082 0.000 2.108 314 M HA -0.236 4.241 4.480 -0.005 0.000 0.261 314 M C 1.686 178.030 176.300 0.073 0.000 1.066 314 M CA 1.907 57.263 55.300 0.094 0.000 1.107 314 M CB -0.620 32.061 32.600 0.134 0.000 1.356 314 M HN 0.247 nan 8.290 nan 0.000 0.406 315 D N -0.813 119.620 120.400 0.056 0.000 2.117 315 D HA -0.131 4.506 4.640 -0.005 0.000 0.197 315 D C 2.136 178.475 176.300 0.066 0.000 0.987 315 D CA 1.499 55.531 54.000 0.053 0.000 0.829 315 D CB -0.555 40.260 40.800 0.025 0.000 0.961 315 D HN 0.276 nan 8.370 nan 0.000 0.460 316 V N 1.113 121.071 119.914 0.074 0.000 2.295 316 V HA -0.265 3.851 4.120 -0.005 0.000 0.246 316 V C 2.551 178.696 176.094 0.086 0.000 1.049 316 V CA 1.490 63.849 62.300 0.098 0.000 1.024 316 V CB -0.460 31.456 31.823 0.156 0.000 0.648 316 V HN 0.198 nan 8.190 nan 0.000 0.447 317 M N -0.324 119.317 119.600 0.068 0.000 2.117 317 M HA -0.184 4.293 4.480 -0.005 0.000 0.262 317 M C 1.912 178.357 176.300 0.243 0.000 1.065 317 M CA 1.770 57.066 55.300 -0.007 0.000 1.114 317 M CB -0.625 31.793 32.600 -0.305 0.000 1.361 317 M HN 0.309 nan 8.290 nan 0.000 0.408 318 D N -0.145 120.383 120.400 0.213 0.000 2.219 318 D HA -0.074 4.562 4.640 -0.005 0.000 0.205 318 D C 2.057 178.435 176.300 0.130 0.000 0.970 318 D CA 0.928 55.075 54.000 0.246 0.000 0.851 318 D CB -0.167 40.746 40.800 0.188 0.000 0.943 318 D HN 0.334 nan 8.370 nan 0.000 0.488 319 R N 0.012 120.565 120.500 0.089 0.000 2.075 319 R HA 0.078 4.415 4.340 -0.005 0.000 0.226 319 R C 2.466 178.783 176.300 0.028 0.000 1.114 319 R CA 0.437 56.567 56.100 0.051 0.000 0.972 319 R CB -0.127 30.201 30.300 0.047 0.000 0.869 319 R HN 0.204 nan 8.270 nan 0.000 0.437 320 I N 0.722 121.302 120.570 0.017 0.000 2.226 320 I HA -0.237 3.930 4.170 -0.005 0.000 0.245 320 I C 0.673 176.727 176.117 -0.105 0.000 1.100 320 I CA 1.062 62.335 61.300 -0.044 0.000 1.374 320 I CB -0.079 37.846 38.000 -0.124 0.000 1.057 320 I HN 0.116 nan 8.210 nan 0.000 0.413 321 N N -0.098 118.538 118.700 -0.106 0.000 2.725 321 N HA 0.179 4.916 4.740 -0.005 0.000 0.248 321 N C -2.119 173.249 175.510 -0.236 0.000 1.402 321 N CA -1.633 51.213 53.050 -0.340 0.000 0.766 321 N CB 0.756 38.722 38.487 -0.869 0.000 1.223 321 N HN -0.204 nan 8.380 nan 0.000 0.515 322 P HA -0.039 nan 4.420 nan 0.000 0.221 322 P C 0.388 177.649 177.300 -0.066 0.000 1.145 322 P CA 0.965 64.042 63.100 -0.037 0.000 0.795 322 P CB 0.397 32.085 31.700 -0.021 0.000 0.775 323 D N -1.153 119.200 120.400 -0.078 0.000 2.347 323 D HA 0.025 4.662 4.640 -0.005 0.000 0.215 323 D C 1.674 177.924 176.300 -0.084 0.000 0.976 323 D CA 1.177 55.202 54.000 0.041 0.000 0.884 323 D CB -0.235 40.633 40.800 0.112 0.000 0.915 323 D HN 0.083 nan 8.370 nan 0.000 0.526 324 G N 1.478 109.988 108.800 -0.482 0.000 2.622 324 G HA2 -0.392 3.565 3.960 -0.005 0.000 0.307 324 G HA3 -0.392 3.565 3.960 -0.005 0.000 0.307 324 G C 0.890 175.248 174.900 -0.903 0.000 1.226 324 G CA 0.528 45.104 45.100 -0.873 0.000 0.997 324 G HN 0.307 nan 8.290 nan 0.000 0.551 325 M N 1.819 121.122 119.600 -0.495 0.000 2.561 325 M HA 0.318 4.795 4.480 -0.005 0.000 0.238 325 M C 2.428 178.558 176.300 -0.285 0.000 1.131 325 M CA 1.001 55.906 55.300 -0.657 0.000 1.046 325 M CB 0.210 32.733 32.600 -0.130 0.000 1.532 325 M HN 0.636 nan 8.290 nan 0.000 0.497 326 A N -0.466 122.237 122.820 -0.195 0.000 2.218 326 A HA -0.020 4.297 4.320 -0.005 0.000 0.209 326 A C 1.705 179.251 177.584 -0.063 0.000 1.168 326 A CA 0.170 52.086 52.037 -0.201 0.000 0.804 326 A CB -0.648 18.023 19.000 -0.550 0.000 0.834 326 A HN 0.521 nan 8.150 nan 0.000 0.482 327 F N 0.451 120.337 119.950 -0.108 0.000 2.134 327 F HA -0.168 4.356 4.527 -0.005 0.000 0.299 327 F C 2.079 177.825 175.800 -0.090 0.000 1.097 327 F CA 1.956 59.875 58.000 -0.135 0.000 1.264 327 F CB -0.223 38.654 39.000 -0.205 0.000 1.001 327 F HN 0.051 nan 8.300 nan 0.000 0.479 328 V N 2.149 122.168 119.914 0.175 0.000 2.233 328 V HA -0.245 3.872 4.120 -0.005 0.000 0.247 328 V C -0.335 175.690 176.094 -0.115 0.000 1.050 328 V CA 2.637 64.867 62.300 -0.115 0.000 1.010 328 V CB -1.922 29.818 31.823 -0.138 0.000 0.637 328 V HN 0.247 nan 8.190 nan 0.000 0.444 329 P HA -0.096 nan 4.420 nan 0.000 0.219 329 P C 1.814 179.008 177.300 -0.176 0.000 1.150 329 P CA 1.447 64.466 63.100 -0.135 0.000 0.814 329 P CB 0.013 31.485 31.700 -0.379 0.000 0.787 330 L N -1.585 119.487 121.223 -0.253 0.000 2.209 330 L HA 0.037 4.374 4.340 -0.005 0.000 0.207 330 L C 2.766 179.448 176.870 -0.313 0.000 1.094 330 L CA 0.987 55.677 54.840 -0.250 0.000 0.790 330 L CB -0.290 41.631 42.059 -0.231 0.000 0.932 330 L HN -0.122 nan 8.230 nan 0.000 0.447 331 R N -1.261 118.892 120.500 -0.577 0.000 2.197 331 R HA 0.142 4.479 4.340 -0.005 0.000 0.188 331 R C 2.134 178.127 176.300 -0.511 0.000 1.015 331 R CA 0.571 56.224 56.100 -0.744 0.000 1.132 331 R CB -0.295 29.010 30.300 -1.660 0.000 1.134 331 R HN 0.056 nan 8.270 nan 0.000 0.560 332 V N 2.471 122.034 119.914 -0.586 0.000 2.270 332 V HA -0.188 3.929 4.120 -0.005 0.000 0.245 332 V C 2.474 178.627 176.094 0.098 0.000 1.043 332 V CA 1.491 63.712 62.300 -0.132 0.000 1.014 332 V CB -0.364 31.385 31.823 -0.123 0.000 0.645 332 V HN 0.141 nan 8.190 nan 0.000 0.447 333 I N 0.096 120.684 120.570 0.029 0.000 2.226 333 I HA -0.107 4.060 4.170 -0.005 0.000 0.245 333 I C 0.022 176.199 176.117 0.099 0.000 1.100 333 I CA 1.768 63.122 61.300 0.089 0.000 1.374 333 I CB -2.551 35.515 38.000 0.109 0.000 1.057 333 I HN 0.346 nan 8.210 nan 0.000 0.413 334 P HA -0.169 nan 4.420 nan 0.000 0.219 334 P C 1.960 179.353 177.300 0.155 0.000 1.150 334 P CA 1.127 64.279 63.100 0.086 0.000 0.814 334 P CB -0.174 31.559 31.700 0.054 0.000 0.787 335 F N 0.417 120.416 119.950 0.083 0.000 2.102 335 F HA -0.170 4.354 4.527 -0.005 0.000 0.298 335 F C 1.865 177.712 175.800 0.078 0.000 1.105 335 F CA 1.525 59.605 58.000 0.134 0.000 1.239 335 F CB -0.882 38.301 39.000 0.305 0.000 0.991 335 F HN -0.268 nan 8.300 nan 0.000 0.474 336 L N -0.003 121.347 121.223 0.212 0.000 2.083 336 L HA -0.196 4.140 4.340 -0.005 0.000 0.209 336 L C 2.740 179.592 176.870 -0.031 0.000 1.083 336 L CA 1.457 56.325 54.840 0.047 0.000 0.752 336 L CB -0.732 41.403 42.059 0.127 0.000 0.899 336 L HN 0.111 nan 8.230 nan 0.000 0.433 337 R N 0.424 120.928 120.500 0.008 0.000 2.081 337 R HA -0.180 4.157 4.340 -0.005 0.000 0.235 337 R C 2.099 178.371 176.300 -0.047 0.000 1.131 337 R CA 1.586 57.680 56.100 -0.010 0.000 0.960 337 R CB -0.051 30.256 30.300 0.012 0.000 0.856 337 R HN 0.429 nan 8.270 nan 0.000 0.436 338 E N -0.153 120.007 120.200 -0.067 0.000 2.268 338 E HA -0.137 4.210 4.350 -0.005 0.000 0.195 338 E C 1.315 177.824 176.600 -0.151 0.000 0.995 338 E CA 0.783 57.126 56.400 -0.094 0.000 0.836 338 E CB 0.178 29.830 29.700 -0.079 0.000 0.763 338 E HN 0.241 nan 8.360 nan 0.000 0.491 339 K N -0.451 119.817 120.400 -0.220 0.000 2.444 339 K HA 0.066 4.383 4.320 -0.005 0.000 0.193 339 K C 0.839 177.366 176.600 -0.122 0.000 1.024 339 K CA 0.515 56.672 56.287 -0.218 0.000 1.077 339 K CB 0.816 33.123 32.500 -0.323 0.000 0.833 339 K HN 0.233 nan 8.250 nan 0.000 0.517 340 G N 1.085 109.832 108.800 -0.088 0.000 2.159 340 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.227 340 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.227 340 G C 0.141 175.017 174.900 -0.041 0.000 0.986 340 G CA -0.212 44.854 45.100 -0.056 0.000 0.651 340 G HN 0.100 nan 8.290 nan 0.000 0.523 341 V N 2.687 122.577 119.914 -0.039 0.000 2.485 341 V HA 0.300 4.417 4.120 -0.005 0.000 0.287 341 V C -1.099 174.987 176.094 -0.014 0.000 1.022 341 V CA -0.772 61.516 62.300 -0.020 0.000 1.067 341 V CB 0.686 32.505 31.823 -0.007 0.000 0.967 341 V HN 0.207 nan 8.190 nan 0.000 0.479 342 P HA 0.140 nan 4.420 nan 0.000 0.267 342 P C -2.074 175.222 177.300 -0.005 0.000 1.200 342 P CA -1.333 61.760 63.100 -0.011 0.000 0.772 342 P CB 0.052 31.744 31.700 -0.013 0.000 0.855 343 P HA -0.187 nan 4.420 nan 0.000 0.216 343 P C 1.461 178.761 177.300 -0.000 0.000 1.153 343 P CA 1.451 64.554 63.100 0.005 0.000 0.848 343 P CB -0.233 31.471 31.700 0.007 0.000 0.787 344 E N -0.454 119.743 120.200 -0.005 0.000 2.118 344 E HA -0.166 4.181 4.350 -0.005 0.000 0.195 344 E C 1.425 178.016 176.600 -0.015 0.000 0.992 344 E CA 1.763 58.157 56.400 -0.009 0.000 0.804 344 E CB -1.857 27.837 29.700 -0.010 0.000 0.741 344 E HN 0.167 nan 8.360 nan 0.000 0.458 345 T N 1.862 116.407 114.554 -0.015 0.000 2.821 345 T HA 0.018 4.365 4.350 -0.005 0.000 0.267 345 T C 2.085 176.769 174.700 -0.026 0.000 1.046 345 T CA 0.991 63.079 62.100 -0.020 0.000 1.139 345 T CB -0.155 68.703 68.868 -0.016 0.000 0.871 345 T HN 0.099 nan 8.240 nan 0.000 0.454 346 L N 0.692 121.903 121.223 -0.020 0.000 2.056 346 L HA -0.024 4.313 4.340 -0.005 0.000 0.207 346 L C 3.043 179.876 176.870 -0.062 0.000 1.078 346 L CA 1.059 55.883 54.840 -0.026 0.000 0.749 346 L CB -0.640 41.422 42.059 0.005 0.000 0.901 346 L HN 0.234 nan 8.230 nan 0.000 0.433 347 A N 0.394 123.190 122.820 -0.040 0.000 1.902 347 A HA -0.147 4.169 4.320 -0.005 0.000 0.217 347 A C 2.398 179.936 177.584 -0.077 0.000 1.181 347 A CA 1.785 53.790 52.037 -0.053 0.000 0.623 347 A CB -1.279 17.712 19.000 -0.015 0.000 0.818 347 A HN 0.441 nan 8.150 nan 0.000 0.443 348 G N -0.673 108.093 108.800 -0.057 0.000 2.440 348 G HA2 -0.119 3.838 3.960 -0.005 0.000 0.218 348 G HA3 -0.119 3.838 3.960 -0.005 0.000 0.218 348 G C 1.506 176.359 174.900 -0.078 0.000 1.154 348 G CA 1.283 46.351 45.100 -0.054 0.000 0.767 348 G HN 0.328 nan 8.290 nan 0.000 0.552 349 V N 1.451 121.309 119.914 -0.093 0.000 2.307 349 V HA -0.137 3.979 4.120 -0.005 0.000 0.245 349 V C 3.227 179.207 176.094 -0.190 0.000 1.045 349 V CA 2.408 64.640 62.300 -0.115 0.000 1.024 349 V CB -0.672 31.096 31.823 -0.092 0.000 0.651 349 V HN 0.646 nan 8.190 nan 0.000 0.449 350 T N -3.630 110.745 114.554 -0.299 0.000 3.067 350 T HA 0.087 4.434 4.350 -0.005 0.000 0.257 350 T C 1.385 175.822 174.700 -0.438 0.000 1.105 350 T CA 1.070 62.828 62.100 -0.571 0.000 1.104 350 T CB 0.627 68.774 68.868 -1.202 0.000 0.925 350 T HN 0.230 nan 8.240 nan 0.000 0.498 351 V N 0.609 120.383 119.914 -0.233 0.000 3.134 351 V HA 0.463 4.579 4.120 -0.005 0.000 0.222 351 V C 2.961 179.018 176.094 -0.061 0.000 1.247 351 V CA 0.512 62.745 62.300 -0.112 0.000 1.281 351 V CB -0.749 31.040 31.823 -0.058 0.000 1.169 351 V HN 0.453 nan 8.190 nan 0.000 0.512 352 A N 0.794 123.582 122.820 -0.055 0.000 1.898 352 A HA -0.176 4.141 4.320 -0.005 0.000 0.216 352 A C 1.939 179.511 177.584 -0.021 0.000 1.181 352 A CA 2.136 54.156 52.037 -0.029 0.000 0.620 352 A CB -0.680 18.304 19.000 -0.027 0.000 0.819 352 A HN 0.574 nan 8.150 nan 0.000 0.442 353 N N 0.197 118.874 118.700 -0.039 0.000 2.058 353 N HA -0.085 4.652 4.740 -0.005 0.000 0.191 353 N C -0.785 174.735 175.510 0.017 0.000 1.037 353 N CA 1.792 54.825 53.050 -0.028 0.000 0.848 353 N CB -1.659 36.786 38.487 -0.069 0.000 1.021 353 N HN 0.288 nan 8.380 nan 0.000 0.422 354 P HA -0.078 nan 4.420 nan 0.000 0.215 354 P C 1.062 178.428 177.300 0.111 0.000 1.153 354 P CA 1.697 64.849 63.100 0.087 0.000 0.853 354 P CB -0.113 31.610 31.700 0.038 0.000 0.788 355 A N -0.167 122.680 122.820 0.046 0.000 1.883 355 A HA -0.245 4.071 4.320 -0.005 0.000 0.217 355 A C 2.437 180.039 177.584 0.031 0.000 1.186 355 A CA 1.857 53.909 52.037 0.025 0.000 0.624 355 A CB -1.292 17.710 19.000 0.004 0.000 0.822 355 A HN 0.018 nan 8.150 nan 0.000 0.444 356 R N -1.985 118.543 120.500 0.046 0.000 2.091 356 R HA -0.164 4.172 4.340 -0.005 0.000 0.238 356 R C 1.974 178.331 176.300 0.094 0.000 1.136 356 R CA 1.863 57.993 56.100 0.050 0.000 0.959 356 R CB -0.407 29.919 30.300 0.044 0.000 0.856 356 R HN 0.534 nan 8.270 nan 0.000 0.437 357 F N 0.894 120.816 119.950 -0.047 0.000 2.113 357 F HA -0.091 4.432 4.527 -0.006 0.000 0.297 357 F C 1.733 177.501 175.800 -0.053 0.000 1.103 357 F CA 1.393 59.362 58.000 -0.050 0.000 1.248 357 F CB -0.296 38.677 39.000 -0.045 0.000 0.999 357 F HN -0.040 nan 8.300 nan 0.000 0.475 358 L N -0.554 120.622 121.223 -0.078 0.000 2.179 358 L HA -0.049 4.288 4.340 -0.005 0.000 0.208 358 L C 1.118 177.886 176.870 -0.170 0.000 1.096 358 L CA 0.303 55.021 54.840 -0.202 0.000 0.779 358 L CB -0.846 41.167 42.059 -0.076 0.000 0.922 358 L HN -0.140 nan 8.230 nan 0.000 0.443 359 S N 1.205 116.846 115.700 -0.100 0.000 2.596 359 S HA 0.062 4.529 4.470 -0.005 0.000 0.298 359 S C -2.158 172.375 174.600 -0.111 0.000 1.255 359 S CA -0.873 57.275 58.200 -0.087 0.000 1.083 359 S CB 0.032 63.200 63.200 -0.054 0.000 0.837 359 S HN 0.002 nan 8.310 nan 0.000 0.499 360 P HA 0.236 nan 4.420 nan 0.000 0.267 360 P C -0.312 176.939 177.300 -0.081 0.000 1.209 360 P CA 0.083 63.120 63.100 -0.105 0.000 0.763 360 P CB 0.647 32.293 31.700 -0.089 0.000 0.816 361 T N 0.000 114.503 114.554 -0.084 0.000 3.816 361 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 361 T CA 0.000 62.060 62.100 -0.066 0.000 1.349 361 T CB 0.000 68.828 68.868 -0.066 0.000 0.612 361 T HN 0.000 nan 8.240 nan 0.000 0.658