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 2r1m_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 LKAAARASLA TGVPVTTHTS ASQRDGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTGL AARGYLVGLD RMPYSAIGLE GDASALALFG 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 0.000 174.887 174.900 -0.021 0.000 0.946 34 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 35 D N 1.410 121.796 120.400 -0.024 0.000 2.382 35 D HA 0.396 5.033 4.640 -0.005 0.000 0.245 35 D C 0.379 176.657 176.300 -0.036 0.000 1.120 35 D CA 0.182 54.165 54.000 -0.029 0.000 0.890 35 D CB 1.483 42.266 40.800 -0.029 0.000 1.201 35 D HN 0.359 nan 8.370 nan 0.000 0.433 36 L N 2.409 123.607 121.223 -0.041 0.000 2.388 36 L HA 0.636 4.973 4.340 -0.005 0.000 0.264 36 L C -0.729 176.106 176.870 -0.059 0.000 0.998 36 L CA -0.887 53.923 54.840 -0.050 0.000 0.817 36 L CB 1.907 43.939 42.059 -0.045 0.000 1.338 36 L HN 0.351 nan 8.230 nan 0.000 0.414 37 I N -0.082 120.446 120.570 -0.070 0.000 2.740 37 I HA 0.535 4.702 4.170 -0.005 0.000 0.303 37 I C -1.033 175.040 176.117 -0.074 0.000 1.044 37 I CA -0.734 60.522 61.300 -0.075 0.000 1.064 37 I CB 2.538 40.491 38.000 -0.079 0.000 1.249 37 I HN 0.756 nan 8.210 nan 0.000 0.433 38 N N 2.377 121.038 118.700 -0.065 0.000 2.479 38 N HA 0.520 5.257 4.740 -0.005 0.000 0.285 38 N C -0.459 175.024 175.510 -0.046 0.000 1.075 38 N CA -0.316 52.702 53.050 -0.053 0.000 0.967 38 N CB 1.651 40.108 38.487 -0.049 0.000 1.137 38 N HN 0.801 nan 8.380 nan 0.000 0.472 39 T N -2.812 111.724 114.554 -0.030 0.000 2.907 39 T HA 0.226 4.573 4.350 -0.005 0.000 0.290 39 T C 1.154 175.858 174.700 0.007 0.000 1.066 39 T CA -0.925 61.173 62.100 -0.004 0.000 1.012 39 T CB 0.978 69.859 68.868 0.021 0.000 1.184 39 T HN 0.208 nan 8.240 nan 0.000 0.522 40 V N -0.819 119.106 119.914 0.019 0.000 3.186 40 V HA 0.122 4.239 4.120 -0.005 0.000 0.270 40 V C 1.629 177.735 176.094 0.019 0.000 1.149 40 V CA 0.883 63.193 62.300 0.016 0.000 1.160 40 V CB -1.317 30.517 31.823 0.019 0.000 0.758 40 V HN 0.838 nan 8.190 nan 0.000 0.516 41 R N 0.679 121.199 120.500 0.034 0.000 2.397 41 R HA 0.538 4.875 4.340 -0.005 0.000 0.241 41 R C 0.914 177.227 176.300 0.021 0.000 0.914 41 R CA 0.497 56.616 56.100 0.031 0.000 1.071 41 R CB 0.859 31.190 30.300 0.051 0.000 1.116 41 R HN 0.724 nan 8.270 nan 0.000 0.524 42 G N 1.438 110.244 108.800 0.010 0.000 2.373 42 G HA2 -0.140 3.818 3.960 -0.005 0.000 0.634 42 G HA3 -0.140 3.818 3.960 -0.005 0.000 0.634 42 G C -3.067 171.824 174.900 -0.015 0.000 1.267 42 G CA -1.301 43.796 45.100 -0.005 0.000 1.008 42 G HN -0.153 nan 8.290 nan 0.000 0.497 43 P HA 0.580 nan 4.420 nan 0.000 0.275 43 P C -0.033 177.237 177.300 -0.049 0.000 1.228 43 P CA -0.187 62.890 63.100 -0.039 0.000 0.786 43 P CB 0.820 32.499 31.700 -0.035 0.000 0.927 44 I N -1.042 119.478 120.570 -0.083 0.000 2.934 44 I HA 0.712 4.880 4.170 -0.005 0.000 0.306 44 I C -2.904 173.157 176.117 -0.095 0.000 1.110 44 I CA -3.557 57.677 61.300 -0.111 0.000 1.019 44 I CB 2.437 40.289 38.000 -0.246 0.000 1.227 44 I HN 0.043 nan 8.210 nan 0.000 0.434 45 P HA 0.136 nan 4.420 nan 0.000 0.276 45 P C 1.021 178.279 177.300 -0.069 0.000 1.243 45 P CA -0.274 62.792 63.100 -0.057 0.000 0.768 45 P CB 1.289 32.968 31.700 -0.034 0.000 0.856 46 V N 2.871 122.751 119.914 -0.056 0.000 2.313 46 V HA -0.316 3.801 4.120 -0.005 0.000 0.253 46 V C 2.223 178.298 176.094 -0.032 0.000 1.070 46 V CA 2.940 65.212 62.300 -0.047 0.000 1.057 46 V CB -1.468 30.336 31.823 -0.032 0.000 0.653 46 V HN 0.735 nan 8.190 nan 0.000 0.450 47 S N -1.107 114.579 115.700 -0.022 0.000 2.603 47 S HA -0.073 4.394 4.470 -0.005 0.000 0.229 47 S C 1.442 176.043 174.600 0.003 0.000 0.972 47 S CA 1.119 59.315 58.200 -0.007 0.000 0.935 47 S CB -0.320 62.877 63.200 -0.004 0.000 0.769 47 S HN 0.770 nan 8.310 nan 0.000 0.536 48 E N 0.302 120.494 120.200 -0.013 0.000 2.476 48 E HA 0.331 4.678 4.350 -0.005 0.000 0.199 48 E C 1.976 178.589 176.600 0.022 0.000 1.021 48 E CA 0.332 56.741 56.400 0.014 0.000 0.907 48 E CB 0.100 29.805 29.700 0.008 0.000 0.974 48 E HN 0.665 nan 8.360 nan 0.000 0.489 49 A N 1.619 124.428 122.820 -0.018 0.000 1.933 49 A HA 0.021 4.339 4.320 -0.005 0.000 0.218 49 A C 1.586 179.233 177.584 0.105 0.000 1.175 49 A CA 1.453 53.498 52.037 0.014 0.000 0.628 49 A CB -0.952 18.047 19.000 -0.001 0.000 0.814 49 A HN 0.353 nan 8.150 nan 0.000 0.444 50 G N -1.423 107.429 108.800 0.088 0.000 2.578 50 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.275 50 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.275 50 G C 0.020 175.022 174.900 0.171 0.000 1.271 50 G CA 0.047 45.219 45.100 0.120 0.000 0.941 50 G HN 1.033 nan 8.290 nan 0.000 0.564 51 F N 2.656 122.626 119.950 0.034 0.000 2.539 51 F HA 0.431 4.955 4.527 -0.005 0.000 0.393 51 F C 1.040 176.869 175.800 0.048 0.000 1.032 51 F CA 0.961 58.980 58.000 0.032 0.000 1.120 51 F CB 0.080 39.093 39.000 0.021 0.000 1.014 51 F HN 0.433 nan 8.300 nan 0.000 0.546 52 T N 7.905 122.692 114.554 0.390 0.000 2.840 52 T HA 0.430 4.777 4.350 -0.005 0.000 0.287 52 T C -0.333 174.531 174.700 0.274 0.000 0.991 52 T CA -0.644 61.622 62.100 0.276 0.000 0.964 52 T CB 0.798 69.757 68.868 0.152 0.000 0.954 52 T HN 0.332 nan 8.240 nan 0.000 0.438 53 L N 3.744 125.136 121.223 0.282 0.000 2.278 53 L HA 0.335 4.672 4.340 -0.005 0.000 0.287 53 L C 1.558 178.528 176.870 0.167 0.000 1.072 53 L CA -0.539 54.445 54.840 0.240 0.000 0.819 53 L CB 0.372 42.604 42.059 0.289 0.000 1.176 53 L HN 0.786 nan 8.230 nan 0.000 0.435 54 T N -2.241 112.396 114.554 0.138 0.000 3.105 54 T HA 0.069 4.416 4.350 -0.005 0.000 0.253 54 T C 0.242 175.024 174.700 0.135 0.000 1.047 54 T CA -0.056 62.119 62.100 0.124 0.000 0.944 54 T CB -0.379 68.549 68.868 0.100 0.000 1.016 54 T HN 0.627 nan 8.240 nan 0.000 0.544 55 H N 0.666 119.750 119.070 0.023 0.000 3.162 55 H HA 0.488 5.041 4.556 -0.005 0.000 0.309 55 H C -1.073 174.210 175.328 -0.075 0.000 1.156 55 H CA -0.434 55.593 56.048 -0.035 0.000 1.586 55 H CB 0.595 30.357 29.762 0.001 0.000 1.740 55 H HN 0.052 nan 8.280 nan 0.000 0.525 56 E N 2.428 122.504 120.200 -0.207 0.000 2.456 56 E HA 0.354 4.701 4.350 -0.005 0.000 0.276 56 E C -1.004 175.265 176.600 -0.552 0.000 0.981 56 E CA -0.933 55.366 56.400 -0.168 0.000 0.814 56 E CB 2.058 31.764 29.700 0.011 0.000 1.382 56 E HN 0.580 nan 8.360 nan 0.000 0.459 57 H N 0.784 119.803 119.070 -0.085 0.000 2.856 57 H HA 0.270 4.823 4.556 -0.005 0.000 0.355 57 H C 0.969 176.223 175.328 -0.124 0.000 1.079 57 H CA -0.485 55.470 56.048 -0.156 0.000 1.240 57 H CB 1.580 31.182 29.762 -0.267 0.000 1.701 57 H HN 0.287 nan 8.280 nan 0.000 0.527 58 I N 0.694 121.309 120.570 0.075 0.000 2.202 58 I HA -0.120 4.047 4.170 -0.005 0.000 0.242 58 I C 1.239 177.399 176.117 0.071 0.000 1.091 58 I CA 1.184 62.588 61.300 0.174 0.000 1.368 58 I CB -0.096 37.986 38.000 0.137 0.000 1.058 58 I HN 0.351 nan 8.210 nan 0.000 0.410 59 C N 0.676 119.956 119.300 -0.034 0.000 2.642 59 C HA 0.717 5.174 4.460 -0.005 0.000 0.344 59 C C 0.299 175.167 174.990 -0.202 0.000 1.110 59 C CA -0.611 58.332 59.018 -0.125 0.000 1.298 59 C CB 0.597 28.223 27.740 -0.189 0.000 1.827 59 C HN 0.518 nan 8.230 nan 0.000 0.467 60 G N 3.996 112.618 108.800 -0.296 0.000 2.475 60 G HA2 0.554 4.511 3.960 -0.005 0.000 0.322 60 G HA3 0.554 4.511 3.960 -0.005 0.000 0.322 60 G C -0.173 174.639 174.900 -0.147 0.000 1.044 60 G CA 0.175 45.005 45.100 -0.449 0.000 1.047 60 G HN 0.942 nan 8.290 nan 0.000 0.436 61 S N 0.860 116.444 115.700 -0.192 0.000 3.331 61 S HA 0.840 5.307 4.470 -0.005 0.000 0.316 61 S C -0.204 174.279 174.600 -0.195 0.000 1.104 61 S CA -0.457 57.660 58.200 -0.138 0.000 0.977 61 S CB 1.403 64.624 63.200 0.036 0.000 1.370 61 S HN 0.512 nan 8.310 nan 0.000 0.731 62 S N 0.864 116.472 115.700 -0.154 0.000 2.548 62 S HA 0.725 5.192 4.470 -0.005 0.000 0.286 62 S C -0.681 173.888 174.600 -0.052 0.000 1.098 62 S CA -0.351 57.791 58.200 -0.098 0.000 0.930 62 S CB 1.509 64.654 63.200 -0.090 0.000 1.070 62 S HN 1.059 nan 8.310 nan 0.000 0.480 63 A N 1.177 123.867 122.820 -0.217 0.000 2.567 63 A HA 0.389 4.706 4.320 -0.005 0.000 0.263 63 A C 1.552 179.087 177.584 -0.082 0.000 1.030 63 A CA 0.951 52.774 52.037 -0.356 0.000 0.833 63 A CB -1.436 17.036 19.000 -0.879 0.000 0.924 63 A HN 2.066 nan 8.150 nan 0.000 0.518 64 G N 1.489 110.294 108.800 0.007 0.000 2.195 64 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.246 64 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.246 64 G C 0.727 175.714 174.900 0.145 0.000 0.984 64 G CA 0.820 45.964 45.100 0.074 0.000 0.633 64 G HN 1.251 nan 8.290 nan 0.000 0.525 65 F N 0.646 120.625 119.950 0.048 0.000 2.128 65 F HA 0.280 4.805 4.527 -0.004 0.000 0.295 65 F C 2.395 178.321 175.800 0.210 0.000 1.100 65 F CA 1.919 59.991 58.000 0.120 0.000 1.260 65 F CB -0.150 38.899 39.000 0.081 0.000 1.009 65 F HN 0.183 nan 8.300 nan 0.000 0.476 66 L N 0.977 122.444 121.223 0.407 0.000 2.131 66 L HA -0.159 4.179 4.340 -0.005 0.000 0.210 66 L C 2.445 179.412 176.870 0.162 0.000 1.092 66 L CA 1.744 56.777 54.840 0.322 0.000 0.759 66 L CB -0.879 41.291 42.059 0.184 0.000 0.903 66 L HN 0.176 nan 8.230 nan 0.000 0.435 67 R N -1.090 119.477 120.500 0.112 0.000 2.127 67 R HA 0.022 4.359 4.340 -0.005 0.000 0.217 67 R C 2.007 178.337 176.300 0.049 0.000 1.074 67 R CA 0.945 57.090 56.100 0.075 0.000 0.991 67 R CB -0.114 30.226 30.300 0.066 0.000 0.895 67 R HN 0.430 nan 8.270 nan 0.000 0.450 68 A N -0.404 122.426 122.820 0.015 0.000 2.016 68 A HA -0.072 4.245 4.320 -0.005 0.000 0.217 68 A C 0.489 178.069 177.584 -0.005 0.000 1.162 68 A CA 0.468 52.488 52.037 -0.028 0.000 0.662 68 A CB -0.025 18.939 19.000 -0.060 0.000 0.812 68 A HN 0.506 nan 8.150 nan 0.000 0.450 69 W N 0.433 121.536 121.300 -0.328 0.000 1.608 69 W HA 0.394 5.051 4.660 -0.006 0.000 0.308 69 W C -2.713 173.737 176.519 -0.114 0.000 0.925 69 W CA -2.450 54.698 57.345 -0.329 0.000 1.614 69 W CB 0.965 30.015 29.460 -0.683 0.000 1.796 69 W HN 0.108 nan 8.180 nan 0.000 0.407 70 P HA -0.190 nan 4.420 nan 0.000 0.218 70 P C 1.065 178.514 177.300 0.248 0.000 1.149 70 P CA 1.902 65.162 63.100 0.266 0.000 0.817 70 P CB 0.491 32.299 31.700 0.179 0.000 0.785 71 E N -0.899 119.404 120.200 0.172 0.000 2.267 71 E HA -0.169 4.178 4.350 -0.005 0.000 0.197 71 E C 1.644 178.163 176.600 -0.134 0.000 0.998 71 E CA 0.589 57.036 56.400 0.078 0.000 0.830 71 E CB -1.296 28.494 29.700 0.150 0.000 0.751 71 E HN 0.225 nan 8.360 nan 0.000 0.491 72 F N 0.099 119.682 119.950 -0.613 0.000 2.184 72 F HA -0.213 4.311 4.527 -0.005 0.000 0.301 72 F C 0.981 176.441 175.800 -0.566 0.000 1.076 72 F CA 1.277 58.717 58.000 -0.933 0.000 1.295 72 F CB -0.017 38.211 39.000 -1.286 0.000 1.026 72 F HN -0.021 nan 8.300 nan 0.000 0.494 73 F N -0.050 119.883 119.950 -0.029 0.000 2.639 73 F HA 0.364 4.888 4.527 -0.005 0.000 0.300 73 F C 1.696 177.469 175.800 -0.046 0.000 1.109 73 F CA 0.403 58.402 58.000 -0.002 0.000 1.335 73 F CB 0.062 39.140 39.000 0.130 0.000 1.014 73 F HN 0.167 nan 8.300 nan 0.000 0.537 74 G N 0.680 109.502 108.800 0.037 0.000 4.148 74 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.221 74 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.221 74 G C 0.312 175.261 174.900 0.081 0.000 1.373 74 G CA 0.334 45.458 45.100 0.040 0.000 0.940 74 G HN 0.818 nan 8.290 nan 0.000 0.610 75 S N -1.677 114.096 115.700 0.122 0.000 2.595 75 S HA 0.668 5.135 4.470 -0.005 0.000 0.270 75 S C 0.295 174.961 174.600 0.109 0.000 1.145 75 S CA 0.551 58.821 58.200 0.117 0.000 0.825 75 S CB 1.624 64.867 63.200 0.072 0.000 1.107 75 S HN 0.751 nan 8.310 nan 0.000 0.461 76 R N 0.924 121.478 120.500 0.090 0.000 2.103 76 R HA -0.172 4.165 4.340 -0.005 0.000 0.242 76 R C 2.062 178.372 176.300 0.017 0.000 1.142 76 R CA 2.101 58.225 56.100 0.040 0.000 0.960 76 R CB -0.446 29.877 30.300 0.039 0.000 0.858 76 R HN 0.754 nan 8.270 nan 0.000 0.439 77 K N -0.317 120.098 120.400 0.025 0.000 2.001 77 K HA -0.092 4.225 4.320 -0.005 0.000 0.208 77 K C 1.948 178.551 176.600 0.005 0.000 1.048 77 K CA 1.454 57.748 56.287 0.011 0.000 0.932 77 K CB -0.208 32.301 32.500 0.014 0.000 0.715 77 K HN 0.227 nan 8.250 nan 0.000 0.437 78 A N 1.091 123.924 122.820 0.022 0.000 1.908 78 A HA -0.172 4.145 4.320 -0.005 0.000 0.218 78 A C 2.079 179.673 177.584 0.016 0.000 1.181 78 A CA 1.593 53.643 52.037 0.023 0.000 0.627 78 A CB -0.720 18.306 19.000 0.042 0.000 0.818 78 A HN 0.403 nan 8.150 nan 0.000 0.445 79 L N -0.242 120.991 121.223 0.018 0.000 1.994 79 L HA -0.067 4.270 4.340 -0.005 0.000 0.208 79 L C 2.745 179.588 176.870 -0.046 0.000 1.071 79 L CA 2.314 57.147 54.840 -0.013 0.000 0.745 79 L CB -0.883 41.119 42.059 -0.095 0.000 0.892 79 L HN 0.348 nan 8.230 nan 0.000 0.431 80 A N -0.847 121.943 122.820 -0.051 0.000 1.917 80 A HA -0.282 4.036 4.320 -0.005 0.000 0.219 80 A C 2.175 179.705 177.584 -0.090 0.000 1.182 80 A CA 2.174 54.171 52.037 -0.066 0.000 0.633 80 A CB -0.708 18.264 19.000 -0.045 0.000 0.819 80 A HN 0.662 nan 8.150 nan 0.000 0.448 81 E N -0.837 119.322 120.200 -0.068 0.000 2.107 81 E HA -0.149 4.198 4.350 -0.005 0.000 0.191 81 E C 2.116 178.650 176.600 -0.110 0.000 0.982 81 E CA 1.135 57.491 56.400 -0.074 0.000 0.809 81 E CB -0.104 29.570 29.700 -0.044 0.000 0.756 81 E HN 0.673 nan 8.360 nan 0.000 0.459 82 K N 0.984 121.325 120.400 -0.100 0.000 2.026 82 K HA -0.137 4.180 4.320 -0.005 0.000 0.208 82 K C 2.178 178.547 176.600 -0.385 0.000 1.048 82 K CA 1.120 57.329 56.287 -0.130 0.000 0.929 82 K CB -0.107 32.386 32.500 -0.012 0.000 0.713 82 K HN 0.067 nan 8.250 nan 0.000 0.439 83 A N 0.826 123.367 122.820 -0.463 0.000 1.873 83 A HA -0.162 4.155 4.320 -0.005 0.000 0.218 83 A C 2.265 179.444 177.584 -0.675 0.000 1.193 83 A CA 1.977 53.458 52.037 -0.927 0.000 0.629 83 A CB -0.897 17.884 19.000 -0.365 0.000 0.826 83 A HN 0.189 nan 8.150 nan 0.000 0.447 84 V N -0.106 119.606 119.914 -0.337 0.000 2.332 84 V HA -0.298 3.820 4.120 -0.005 0.000 0.248 84 V C 2.678 178.650 176.094 -0.202 0.000 1.055 84 V CA 2.368 64.536 62.300 -0.220 0.000 1.038 84 V CB -0.829 30.914 31.823 -0.134 0.000 0.651 84 V HN 0.526 nan 8.190 nan 0.000 0.450 85 R N -0.100 120.281 120.500 -0.199 0.000 2.081 85 R HA -0.099 4.238 4.340 -0.005 0.000 0.235 85 R C 2.474 178.701 176.300 -0.121 0.000 1.131 85 R CA 1.496 57.518 56.100 -0.129 0.000 0.960 85 R CB -0.797 29.441 30.300 -0.104 0.000 0.856 85 R HN 0.596 nan 8.270 nan 0.000 0.436 86 G N 0.716 109.368 108.800 -0.248 0.000 2.408 86 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.217 86 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.217 86 G C 1.421 176.319 174.900 -0.003 0.000 1.150 86 G CA 0.270 45.309 45.100 -0.103 0.000 0.776 86 G HN 0.121 nan 8.290 nan 0.000 0.542 87 L N -0.563 120.566 121.223 -0.156 0.000 2.156 87 L HA 0.082 4.419 4.340 -0.005 0.000 0.208 87 L C 3.107 179.957 176.870 -0.034 0.000 1.095 87 L CA 0.518 55.337 54.840 -0.036 0.000 0.770 87 L CB -0.216 41.802 42.059 -0.069 0.000 0.914 87 L HN 0.135 nan 8.230 nan 0.000 0.439 88 R N -1.179 119.293 120.500 -0.045 0.000 2.092 88 R HA -0.189 4.148 4.340 -0.005 0.000 0.231 88 R C 2.287 178.593 176.300 0.011 0.000 1.119 88 R CA 1.125 57.207 56.100 -0.030 0.000 0.970 88 R CB -0.336 29.944 30.300 -0.033 0.000 0.864 88 R HN 0.302 nan 8.270 nan 0.000 0.440 89 H N 0.652 119.682 119.070 -0.066 0.000 2.319 89 H HA -0.087 4.466 4.556 -0.005 0.000 0.299 89 H C 1.772 177.057 175.328 -0.073 0.000 1.092 89 H CA 2.077 58.090 56.048 -0.059 0.000 1.302 89 H CB -0.172 29.565 29.762 -0.041 0.000 1.373 89 H HN 0.237 nan 8.280 nan 0.000 0.497 90 A N 0.160 122.900 122.820 -0.133 0.000 1.969 90 A HA -0.131 4.186 4.320 -0.005 0.000 0.218 90 A C 2.392 179.835 177.584 -0.235 0.000 1.169 90 A CA 1.710 53.610 52.037 -0.227 0.000 0.635 90 A CB -0.473 18.465 19.000 -0.104 0.000 0.810 90 A HN 0.458 nan 8.150 nan 0.000 0.445 91 R N 0.186 120.594 120.500 -0.153 0.000 2.075 91 R HA 0.147 4.484 4.340 -0.005 0.000 0.226 91 R C 2.098 178.314 176.300 -0.139 0.000 1.114 91 R CA 1.811 57.831 56.100 -0.133 0.000 0.972 91 R CB -1.001 29.245 30.300 -0.089 0.000 0.869 91 R HN 0.280 nan 8.270 nan 0.000 0.437 92 A N 0.821 123.564 122.820 -0.127 0.000 1.927 92 A HA -0.148 4.169 4.320 -0.005 0.000 0.220 92 A C 2.386 179.872 177.584 -0.164 0.000 1.185 92 A CA 2.089 54.056 52.037 -0.116 0.000 0.639 92 A CB -1.222 17.734 19.000 -0.074 0.000 0.820 92 A HN 0.546 nan 8.150 nan 0.000 0.451 93 A N -2.510 120.154 122.820 -0.260 0.000 2.119 93 A HA 0.361 4.678 4.320 -0.005 0.000 0.217 93 A C 1.876 179.289 177.584 -0.285 0.000 1.153 93 A CA 1.630 53.494 52.037 -0.289 0.000 0.692 93 A CB -0.652 18.110 19.000 -0.396 0.000 0.799 93 A HN 1.906 nan 8.150 nan 0.000 0.458 94 G N -2.609 106.022 108.800 -0.281 0.000 2.227 94 G HA2 -0.107 3.850 3.960 -0.005 0.000 0.168 94 G HA3 -0.107 3.850 3.960 -0.005 0.000 0.168 94 G C 0.068 174.755 174.900 -0.355 0.000 1.006 94 G CA -0.095 44.857 45.100 -0.248 0.000 0.684 94 G HN 0.620 nan 8.290 nan 0.000 0.489 95 V N 1.466 121.097 119.914 -0.471 0.000 2.521 95 V HA 0.330 4.447 4.120 -0.005 0.000 0.286 95 V C 1.196 177.236 176.094 -0.089 0.000 1.034 95 V CA 1.040 63.120 62.300 -0.366 0.000 1.045 95 V CB 1.379 33.020 31.823 -0.303 0.000 0.974 95 V HN 0.504 nan 8.190 nan 0.000 0.480 96 Q N 1.931 121.760 119.800 0.049 0.000 2.353 96 Q HA 0.205 4.542 4.340 -0.005 0.000 0.240 96 Q C 0.126 176.215 176.000 0.149 0.000 0.868 96 Q CA 0.300 56.152 55.803 0.081 0.000 0.944 96 Q CB 1.072 29.889 28.738 0.132 0.000 1.104 96 Q HN 0.803 nan 8.270 nan 0.000 0.531 97 T N 1.375 116.035 114.554 0.176 0.000 2.912 97 T HA 0.621 4.968 4.350 -0.005 0.000 0.299 97 T C -0.850 173.940 174.700 0.151 0.000 1.052 97 T CA -0.688 61.525 62.100 0.188 0.000 0.996 97 T CB 1.733 70.713 68.868 0.186 0.000 1.070 97 T HN 0.216 nan 8.240 nan 0.000 0.465 98 I N -0.679 119.966 120.570 0.126 0.000 2.569 98 I HA 0.836 5.004 4.170 -0.005 0.000 0.296 98 I C -0.958 175.204 176.117 0.075 0.000 1.028 98 I CA -1.285 60.080 61.300 0.108 0.000 1.082 98 I CB 1.725 39.786 38.000 0.102 0.000 1.264 98 I HN 0.264 nan 8.210 nan 0.000 0.429 99 V N 4.399 124.346 119.914 0.056 0.000 2.385 99 V HA 0.197 4.315 4.120 -0.005 0.000 0.269 99 V C -0.201 175.854 176.094 -0.066 0.000 1.043 99 V CA -0.092 62.215 62.300 0.011 0.000 0.906 99 V CB 0.886 32.729 31.823 0.034 0.000 0.995 99 V HN 0.742 nan 8.190 nan 0.000 0.467 100 D N 4.602 124.955 120.400 -0.078 0.000 2.428 100 D HA 0.155 4.792 4.640 -0.005 0.000 0.221 100 D C 0.689 176.875 176.300 -0.190 0.000 1.123 100 D CA -0.403 53.509 54.000 -0.146 0.000 0.869 100 D CB 1.784 42.547 40.800 -0.062 0.000 1.032 100 D HN 0.419 nan 8.370 nan 0.000 0.506 101 V N 1.558 121.249 119.914 -0.372 0.000 3.490 101 V HA 0.212 4.329 4.120 -0.005 0.000 0.315 101 V C 0.430 176.429 176.094 -0.158 0.000 1.284 101 V CA -0.570 61.547 62.300 -0.304 0.000 1.233 101 V CB -1.035 30.495 31.823 -0.489 0.000 1.101 101 V HN 0.311 nan 8.190 nan 0.000 0.425 102 S N 2.789 118.452 115.700 -0.062 0.000 2.498 102 S HA 0.353 4.820 4.470 -0.005 0.000 0.281 102 S C 0.879 175.472 174.600 -0.013 0.000 1.265 102 S CA 0.271 58.463 58.200 -0.014 0.000 1.071 102 S CB 0.465 63.667 63.200 0.003 0.000 0.894 102 S HN 0.874 nan 8.310 nan 0.000 0.491 103 T N 0.704 115.261 114.554 0.005 0.000 2.824 103 T HA 0.373 4.721 4.350 -0.005 0.000 0.277 103 T C 0.967 175.793 174.700 0.210 0.000 0.975 103 T CA -0.829 61.348 62.100 0.128 0.000 0.966 103 T CB 0.132 69.121 68.868 0.201 0.000 1.054 103 T HN 0.376 nan 8.240 nan 0.000 0.533 104 F N 2.203 122.266 119.950 0.187 0.000 2.063 104 F HA -0.310 4.214 4.527 -0.005 0.000 0.296 104 F C 2.035 177.926 175.800 0.151 0.000 1.093 104 F CA 2.709 60.837 58.000 0.213 0.000 1.229 104 F CB -0.451 38.745 39.000 0.327 0.000 0.971 104 F HN 0.765 nan 8.300 nan 0.000 0.491 105 D N -0.243 120.293 120.400 0.227 0.000 2.349 105 D HA -0.095 4.543 4.640 -0.005 0.000 0.224 105 D C 1.890 178.202 176.300 0.020 0.000 1.029 105 D CA 0.832 54.874 54.000 0.070 0.000 0.879 105 D CB -0.810 40.172 40.800 0.303 0.000 0.906 105 D HN 0.497 nan 8.370 nan 0.000 0.528 106 I N 0.052 120.565 120.570 -0.096 0.000 3.793 106 I HA 0.162 4.329 4.170 -0.005 0.000 0.315 106 I C 1.359 177.340 176.117 -0.226 0.000 1.275 106 I CA 0.441 61.535 61.300 -0.344 0.000 1.214 106 I CB 0.046 37.710 38.000 -0.559 0.000 1.018 106 I HN 0.166 nan 8.210 nan 0.000 0.439 107 G N 2.254 110.963 108.800 -0.151 0.000 2.132 107 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.228 107 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.228 107 G C 0.474 175.343 174.900 -0.052 0.000 1.000 107 G CA -0.266 44.768 45.100 -0.109 0.000 0.693 107 G HN 0.434 nan 8.290 nan 0.000 0.515 108 R N 0.756 121.236 120.500 -0.033 0.000 2.584 108 R HA 0.030 4.367 4.340 -0.005 0.000 0.315 108 R C -0.989 175.330 176.300 0.032 0.000 0.863 108 R CA 0.729 56.834 56.100 0.008 0.000 1.139 108 R CB 0.093 30.423 30.300 0.050 0.000 0.880 108 R HN 0.177 nan 8.270 nan 0.000 0.413 109 D N 4.836 125.246 120.400 0.017 0.000 2.427 109 D HA 0.062 4.699 4.640 -0.005 0.000 0.226 109 D C 0.561 176.877 176.300 0.027 0.000 1.076 109 D CA -0.306 53.712 54.000 0.029 0.000 0.849 109 D CB 1.812 42.621 40.800 0.016 0.000 1.052 109 D HN 0.350 nan 8.370 nan 0.000 0.515 110 V N 5.491 125.429 119.914 0.041 0.000 2.719 110 V HA -0.084 4.033 4.120 -0.005 0.000 0.252 110 V C 2.364 178.473 176.094 0.024 0.000 1.065 110 V CA 1.096 63.416 62.300 0.032 0.000 1.086 110 V CB -0.165 31.682 31.823 0.040 0.000 0.700 110 V HN 0.497 nan 8.190 nan 0.000 0.467 111 R N -0.462 120.054 120.500 0.027 0.000 2.083 111 R HA -0.185 4.152 4.340 -0.005 0.000 0.237 111 R C 2.194 178.500 176.300 0.011 0.000 1.137 111 R CA 1.928 58.040 56.100 0.020 0.000 0.951 111 R CB -0.754 29.560 30.300 0.024 0.000 0.851 111 R HN 0.438 nan 8.270 nan 0.000 0.434 112 L N 1.091 122.318 121.223 0.007 0.000 2.083 112 L HA -0.150 4.187 4.340 -0.005 0.000 0.209 112 L C 1.974 178.842 176.870 -0.003 0.000 1.083 112 L CA 1.559 56.396 54.840 -0.005 0.000 0.752 112 L CB -0.375 41.674 42.059 -0.017 0.000 0.899 112 L HN 0.023 nan 8.230 nan 0.000 0.433 113 L N 0.008 121.235 121.223 0.006 0.000 2.017 113 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 113 L C 2.747 179.623 176.870 0.009 0.000 1.073 113 L CA 1.997 56.844 54.840 0.012 0.000 0.745 113 L CB -1.631 40.438 42.059 0.016 0.000 0.894 113 L HN 0.339 nan 8.230 nan 0.000 0.432 114 A N -0.844 121.982 122.820 0.009 0.000 1.917 114 A HA -0.288 4.030 4.320 -0.005 0.000 0.219 114 A C 2.377 179.960 177.584 -0.001 0.000 1.182 114 A CA 2.079 54.120 52.037 0.007 0.000 0.633 114 A CB -0.596 18.408 19.000 0.008 0.000 0.819 114 A HN 0.546 nan 8.150 nan 0.000 0.448 115 E N 0.146 120.343 120.200 -0.005 0.000 2.072 115 E HA -0.121 4.227 4.350 -0.005 0.000 0.190 115 E C 2.033 178.619 176.600 -0.025 0.000 0.982 115 E CA 1.672 58.065 56.400 -0.013 0.000 0.803 115 E CB -0.220 29.473 29.700 -0.011 0.000 0.755 115 E HN 0.532 nan 8.360 nan 0.000 0.453 116 V N -0.513 119.383 119.914 -0.029 0.000 2.427 116 V HA -0.184 3.934 4.120 -0.005 0.000 0.248 116 V C 2.458 178.527 176.094 -0.041 0.000 1.051 116 V CA 2.036 64.308 62.300 -0.047 0.000 1.048 116 V CB -0.948 30.839 31.823 -0.060 0.000 0.666 116 V HN 0.246 nan 8.190 nan 0.000 0.456 117 S N 0.670 116.357 115.700 -0.022 0.000 2.365 117 S HA -0.304 4.163 4.470 -0.005 0.000 0.225 117 S C 2.228 176.804 174.600 -0.040 0.000 1.039 117 S CA 2.374 60.561 58.200 -0.022 0.000 1.033 117 S CB -0.395 62.807 63.200 0.005 0.000 0.887 117 S HN 0.698 nan 8.310 nan 0.000 0.447 118 R N 0.670 121.152 120.500 -0.030 0.000 2.062 118 R HA 0.102 4.439 4.340 -0.005 0.000 0.231 118 R C 2.729 179.004 176.300 -0.043 0.000 1.136 118 R CA 1.412 57.492 56.100 -0.033 0.000 0.948 118 R CB -0.718 29.570 30.300 -0.021 0.000 0.845 118 R HN 0.494 nan 8.270 nan 0.000 0.430 119 A N 0.459 123.253 122.820 -0.043 0.000 1.972 119 A HA -0.076 4.241 4.320 -0.005 0.000 0.219 119 A C 2.091 179.641 177.584 -0.057 0.000 1.169 119 A CA 1.814 53.823 52.037 -0.047 0.000 0.635 119 A CB -0.446 18.524 19.000 -0.050 0.000 0.810 119 A HN 0.416 nan 8.150 nan 0.000 0.446 120 A N -2.000 120.780 122.820 -0.066 0.000 2.252 120 A HA 0.371 4.688 4.320 -0.005 0.000 0.213 120 A C 0.671 178.207 177.584 -0.081 0.000 1.188 120 A CA 0.978 52.971 52.037 -0.073 0.000 0.863 120 A CB -0.044 18.907 19.000 -0.081 0.000 0.893 120 A HN 0.463 nan 8.150 nan 0.000 0.495 121 D N -0.989 119.357 120.400 -0.090 0.000 2.705 121 D HA -0.121 4.516 4.640 -0.005 0.000 0.240 121 D C -0.813 175.379 176.300 -0.181 0.000 1.137 121 D CA 0.889 54.812 54.000 -0.127 0.000 0.677 121 D CB -1.372 39.367 40.800 -0.103 0.000 1.049 121 D HN 0.203 nan 8.370 nan 0.000 0.427 122 V N 2.242 122.053 119.914 -0.171 0.000 2.638 122 V HA 0.319 4.436 4.120 -0.005 0.000 0.306 122 V C 0.271 176.282 176.094 -0.137 0.000 1.052 122 V CA -0.975 61.225 62.300 -0.167 0.000 0.885 122 V CB 2.022 33.809 31.823 -0.060 0.000 0.999 122 V HN 0.221 nan 8.190 nan 0.000 0.424 123 H N 4.774 123.853 119.070 0.014 0.000 2.848 123 H HA 0.438 4.992 4.556 -0.005 0.000 0.341 123 H C -0.459 174.881 175.328 0.020 0.000 1.060 123 H CA 0.328 56.384 56.048 0.015 0.000 1.444 123 H CB 1.089 30.862 29.762 0.018 0.000 1.446 123 H HN 0.427 nan 8.280 nan 0.000 0.583 124 I N 3.462 124.117 120.570 0.141 0.000 2.439 124 I HA 0.092 4.259 4.170 -0.005 0.000 0.283 124 I C -0.209 175.940 176.117 0.053 0.000 1.023 124 I CA -0.737 60.611 61.300 0.080 0.000 1.100 124 I CB 1.815 39.847 38.000 0.053 0.000 1.238 124 I HN 0.133 nan 8.210 nan 0.000 0.445 125 V N 5.684 125.619 119.914 0.035 0.000 2.461 125 V HA 0.497 4.614 4.120 -0.005 0.000 0.275 125 V C 0.789 176.873 176.094 -0.017 0.000 1.047 125 V CA -0.274 62.026 62.300 0.001 0.000 0.955 125 V CB 1.144 32.962 31.823 -0.008 0.000 0.988 125 V HN 0.831 nan 8.190 nan 0.000 0.471 126 A N 4.508 127.313 122.820 -0.024 0.000 2.252 126 A HA 0.936 5.253 4.320 -0.005 0.000 0.305 126 A C 0.174 177.728 177.584 -0.049 0.000 1.097 126 A CA -0.113 51.906 52.037 -0.029 0.000 0.849 126 A CB 1.068 20.059 19.000 -0.014 0.000 1.142 126 A HN 1.232 nan 8.150 nan 0.000 0.499 127 A N -0.394 122.396 122.820 -0.050 0.000 2.356 127 A HA 0.759 5.076 4.320 -0.005 0.000 0.323 127 A C 0.070 177.614 177.584 -0.068 0.000 1.119 127 A CA -0.047 51.947 52.037 -0.071 0.000 0.790 127 A CB 1.350 20.305 19.000 -0.075 0.000 1.273 127 A HN 1.058 nan 8.150 nan 0.000 0.452 128 T N -0.574 113.900 114.554 -0.132 0.000 2.819 128 T HA 0.793 5.140 4.350 -0.005 0.000 0.271 128 T C 0.504 175.024 174.700 -0.301 0.000 0.986 128 T CA 0.958 62.949 62.100 -0.182 0.000 0.989 128 T CB 0.919 69.636 68.868 -0.251 0.000 1.396 128 T HN 2.652 nan 8.240 nan 0.000 0.597 129 G N -0.250 108.188 108.800 -0.605 0.000 2.582 129 G HA2 0.048 4.005 3.960 -0.005 0.000 0.222 129 G HA3 0.048 4.005 3.960 -0.005 0.000 0.222 129 G C -1.743 173.174 174.900 0.028 0.000 1.311 129 G CA -0.347 44.271 45.100 -0.804 0.000 0.915 129 G HN 0.870 nan 8.290 nan 0.000 0.528 130 L N -1.386 119.955 121.223 0.198 0.000 2.455 130 L HA 0.622 4.959 4.340 -0.005 0.000 0.264 130 L C 0.153 177.256 176.870 0.389 0.000 0.968 130 L CA -0.772 54.304 54.840 0.395 0.000 0.827 130 L CB 2.134 44.504 42.059 0.519 0.000 1.317 130 L HN 0.851 nan 8.230 nan 0.000 0.407 131 W N 2.677 124.061 121.300 0.140 0.000 1.779 131 W HA 0.270 4.929 4.660 -0.002 0.000 0.531 131 W C 0.911 177.492 176.519 0.102 0.000 2.111 131 W CA -0.085 57.290 57.345 0.050 0.000 2.396 131 W CB 0.279 29.671 29.460 -0.114 0.000 1.997 131 W HN 0.386 nan 8.180 nan 0.000 0.791 132 F N 0.353 119.922 119.950 -0.635 0.000 2.645 132 F HA 0.292 4.817 4.527 -0.003 0.000 0.300 132 F C 0.408 175.970 175.800 -0.397 0.000 1.115 132 F CA -0.371 57.315 58.000 -0.523 0.000 1.355 132 F CB -0.492 38.105 39.000 -0.672 0.000 1.026 132 F HN 0.064 nan 8.300 nan 0.000 0.536 133 D N 2.401 122.609 120.400 -0.320 0.000 2.892 133 D HA 0.234 4.872 4.640 -0.005 0.000 0.291 133 D C -2.576 173.796 176.300 0.119 0.000 1.341 133 D CA -2.159 51.811 54.000 -0.051 0.000 0.844 133 D CB 0.249 41.048 40.800 -0.000 0.000 1.093 133 D HN 0.088 nan 8.370 nan 0.000 0.480 134 P HA 0.213 nan 4.420 nan 0.000 0.276 134 P C -2.588 174.769 177.300 0.094 0.000 1.230 134 P CA -1.076 62.154 63.100 0.217 0.000 0.776 134 P CB 1.078 32.958 31.700 0.301 0.000 0.888 135 P HA 0.224 nan 4.420 nan 0.000 0.282 135 P C 1.150 178.431 177.300 -0.031 0.000 1.287 135 P CA -0.505 62.632 63.100 0.062 0.000 0.792 135 P CB 1.246 33.029 31.700 0.138 0.000 1.163 136 L N -0.072 121.126 121.223 -0.043 0.000 2.083 136 L HA -0.169 4.168 4.340 -0.005 0.000 0.209 136 L C 2.567 179.371 176.870 -0.109 0.000 1.083 136 L CA 1.637 56.421 54.840 -0.093 0.000 0.752 136 L CB -0.911 41.112 42.059 -0.060 0.000 0.899 136 L HN 0.361 nan 8.230 nan 0.000 0.433 137 S N -0.617 115.043 115.700 -0.066 0.000 2.420 137 S HA -0.159 4.309 4.470 -0.005 0.000 0.237 137 S C 1.893 176.406 174.600 -0.145 0.000 1.023 137 S CA 1.242 59.388 58.200 -0.090 0.000 0.991 137 S CB -0.096 63.064 63.200 -0.067 0.000 0.792 137 S HN 0.330 nan 8.310 nan 0.000 0.488 138 M N 0.470 119.978 119.600 -0.153 0.000 2.447 138 M HA 0.182 4.659 4.480 -0.005 0.000 0.266 138 M C 1.822 177.905 176.300 -0.362 0.000 1.120 138 M CA 0.857 56.062 55.300 -0.158 0.000 1.166 138 M CB -0.835 31.756 32.600 -0.014 0.000 1.349 138 M HN 0.177 nan 8.290 nan 0.000 0.463 139 R N -0.178 119.948 120.500 -0.624 0.000 2.328 139 R HA 0.050 4.387 4.340 -0.005 0.000 0.207 139 R C 1.478 177.467 176.300 -0.519 0.000 1.056 139 R CA 0.605 56.037 56.100 -1.114 0.000 1.016 139 R CB -0.022 29.802 30.300 -0.793 0.000 0.872 139 R HN 0.253 nan 8.270 nan 0.000 0.471 140 M N 0.248 119.697 119.600 -0.252 0.000 2.428 140 M HA 0.100 4.577 4.480 -0.005 0.000 0.239 140 M C -0.024 176.253 176.300 -0.039 0.000 1.121 140 M CA 0.427 55.659 55.300 -0.113 0.000 1.019 140 M CB 0.222 32.769 32.600 -0.088 0.000 1.485 140 M HN -0.104 nan 8.290 nan 0.000 0.484 141 R N 0.977 121.478 120.500 0.002 0.000 2.486 141 R HA 0.387 4.724 4.340 -0.005 0.000 0.286 141 R C 0.516 176.885 176.300 0.115 0.000 0.999 141 R CA -0.105 56.025 56.100 0.051 0.000 0.993 141 R CB 0.924 31.245 30.300 0.035 0.000 1.084 141 R HN 0.202 nan 8.270 nan 0.000 0.487 142 S N -0.097 115.636 115.700 0.055 0.000 2.624 142 S HA 0.033 4.500 4.470 -0.005 0.000 0.263 142 S C 1.386 176.001 174.600 0.025 0.000 1.287 142 S CA -0.684 57.546 58.200 0.049 0.000 0.990 142 S CB 1.158 64.370 63.200 0.021 0.000 0.950 142 S HN 0.401 nan 8.310 nan 0.000 0.561 143 V N 1.216 121.137 119.914 0.011 0.000 2.317 143 V HA -0.223 3.895 4.120 -0.005 0.000 0.251 143 V C 2.406 178.479 176.094 -0.036 0.000 1.065 143 V CA 2.699 64.987 62.300 -0.020 0.000 1.049 143 V CB -1.140 30.680 31.823 -0.004 0.000 0.651 143 V HN 0.969 nan 8.190 nan 0.000 0.450 144 E N -0.222 119.966 120.200 -0.019 0.000 2.150 144 E HA -0.188 4.159 4.350 -0.005 0.000 0.193 144 E C 2.188 178.764 176.600 -0.041 0.000 0.985 144 E CA 1.652 58.039 56.400 -0.023 0.000 0.814 144 E CB -0.120 29.574 29.700 -0.010 0.000 0.752 144 E HN 0.752 nan 8.360 nan 0.000 0.466 145 E N -0.155 120.019 120.200 -0.043 0.000 2.086 145 E HA -0.025 4.322 4.350 -0.005 0.000 0.190 145 E C 2.026 178.569 176.600 -0.095 0.000 0.975 145 E CA 0.293 56.664 56.400 -0.048 0.000 0.813 145 E CB 0.007 29.687 29.700 -0.033 0.000 0.768 145 E HN 0.176 nan 8.360 nan 0.000 0.457 146 L N 0.903 122.030 121.223 -0.159 0.000 2.043 146 L HA -0.242 4.095 4.340 -0.005 0.000 0.212 146 L C 2.493 178.987 176.870 -0.627 0.000 1.075 146 L CA 1.487 56.078 54.840 -0.416 0.000 0.752 146 L CB -0.923 40.881 42.059 -0.424 0.000 0.891 146 L HN 0.197 nan 8.230 nan 0.000 0.432 147 T N -1.548 112.814 114.554 -0.320 0.000 2.788 147 T HA -0.175 4.173 4.350 -0.005 0.000 0.268 147 T C 1.956 176.604 174.700 -0.086 0.000 1.044 147 T CA 0.936 62.935 62.100 -0.168 0.000 1.139 147 T CB -0.110 68.729 68.868 -0.048 0.000 0.867 147 T HN 0.248 nan 8.240 nan 0.000 0.454 148 Q N 0.196 119.957 119.800 -0.064 0.000 2.079 148 Q HA 0.065 4.402 4.340 -0.005 0.000 0.200 148 Q C 2.000 178.018 176.000 0.031 0.000 0.974 148 Q CA 1.004 56.803 55.803 -0.008 0.000 0.840 148 Q CB -0.746 27.993 28.738 0.000 0.000 0.898 148 Q HN 0.562 nan 8.270 nan 0.000 0.430 149 F N 0.823 120.684 119.950 -0.148 0.000 2.095 149 F HA -0.235 4.289 4.527 -0.005 0.000 0.298 149 F C 1.705 177.576 175.800 0.117 0.000 1.104 149 F CA 1.170 59.124 58.000 -0.077 0.000 1.232 149 F CB -0.358 38.558 39.000 -0.139 0.000 0.987 149 F HN -0.039 nan 8.300 nan 0.000 0.475 150 F N 0.506 120.368 119.950 -0.147 0.000 2.102 150 F HA -0.163 4.361 4.527 -0.005 0.000 0.298 150 F C 2.409 178.090 175.800 -0.199 0.000 1.105 150 F CA 0.976 58.828 58.000 -0.246 0.000 1.239 150 F CB -1.702 37.260 39.000 -0.063 0.000 0.991 150 F HN -0.003 nan 8.300 nan 0.000 0.474 151 L N -0.400 120.877 121.223 0.090 0.000 2.042 151 L HA -0.227 4.110 4.340 -0.005 0.000 0.210 151 L C 2.802 179.672 176.870 0.001 0.000 1.076 151 L CA 1.356 56.217 54.840 0.034 0.000 0.749 151 L CB -0.626 41.451 42.059 0.031 0.000 0.893 151 L HN 0.089 nan 8.230 nan 0.000 0.432 152 R N 0.737 121.222 120.500 -0.025 0.000 2.094 152 R HA -0.216 4.121 4.340 -0.005 0.000 0.239 152 R C 1.989 178.283 176.300 -0.010 0.000 1.137 152 R CA 2.086 58.178 56.100 -0.013 0.000 0.943 152 R CB -0.261 30.020 30.300 -0.032 0.000 0.850 152 R HN 0.483 nan 8.270 nan 0.000 0.433 153 E N -0.182 119.935 120.200 -0.138 0.000 2.204 153 E HA -0.135 4.212 4.350 -0.005 0.000 0.194 153 E C 2.086 178.648 176.600 -0.064 0.000 0.989 153 E CA 1.047 57.372 56.400 -0.124 0.000 0.824 153 E CB -0.012 29.530 29.700 -0.263 0.000 0.756 153 E HN 0.470 nan 8.360 nan 0.000 0.477 154 I N 0.616 121.155 120.570 -0.053 0.000 2.400 154 I HA -0.201 3.966 4.170 -0.005 0.000 0.248 154 I C 2.265 178.370 176.117 -0.020 0.000 1.109 154 I CA 1.041 62.316 61.300 -0.042 0.000 1.425 154 I CB 0.054 38.030 38.000 -0.039 0.000 1.094 154 I HN -0.005 nan 8.210 nan 0.000 0.425 155 Q N -1.388 118.418 119.800 0.010 0.000 2.392 155 Q HA -0.024 4.313 4.340 -0.005 0.000 0.219 155 Q C 1.860 177.897 176.000 0.061 0.000 0.895 155 Q CA 0.429 56.248 55.803 0.026 0.000 0.929 155 Q CB 0.486 29.245 28.738 0.034 0.000 1.077 155 Q HN 0.533 nan 8.270 nan 0.000 0.532 156 H N -0.758 118.298 119.070 -0.022 0.000 2.373 156 H HA 0.297 4.850 4.556 -0.005 0.000 0.290 156 H C 0.105 175.427 175.328 -0.010 0.000 0.989 156 H CA 1.480 57.521 56.048 -0.011 0.000 1.250 156 H CB 1.623 31.383 29.762 -0.004 0.000 1.477 156 H HN 0.163 nan 8.280 nan 0.000 0.551 157 G N 0.917 109.713 108.800 -0.007 0.000 2.318 157 G HA2 0.115 4.073 3.960 -0.005 0.000 0.302 157 G HA3 0.115 4.073 3.960 -0.005 0.000 0.302 157 G C -1.269 173.671 174.900 0.066 0.000 1.633 157 G CA -0.402 44.663 45.100 -0.059 0.000 0.965 157 G HN 0.214 nan 8.290 nan 0.000 0.698 158 I N 2.283 122.875 120.570 0.038 0.000 2.496 158 I HA 0.265 4.433 4.170 -0.005 0.000 0.285 158 I C 1.167 177.351 176.117 0.112 0.000 1.080 158 I CA 0.339 61.685 61.300 0.076 0.000 1.404 158 I CB 0.542 38.578 38.000 0.060 0.000 1.403 158 I HN 0.954 nan 8.210 nan 0.000 0.539 159 E N 3.669 123.965 120.200 0.160 0.000 3.259 159 E HA -0.315 4.032 4.350 -0.005 0.000 0.332 159 E C 0.028 176.718 176.600 0.150 0.000 1.477 159 E CA 1.496 57.993 56.400 0.161 0.000 1.742 159 E CB -0.567 29.221 29.700 0.146 0.000 1.842 159 E HN 0.939 nan 8.360 nan 0.000 0.499 160 D N 0.515 120.984 120.400 0.115 0.000 2.395 160 D HA 0.020 4.657 4.640 -0.005 0.000 0.226 160 D C 1.102 177.436 176.300 0.056 0.000 1.146 160 D CA 1.007 55.066 54.000 0.100 0.000 0.830 160 D CB -0.218 40.631 40.800 0.082 0.000 0.958 160 D HN 0.445 nan 8.370 nan 0.000 0.501 161 T N -4.667 109.911 114.554 0.040 0.000 3.040 161 T HA 0.316 4.663 4.350 -0.005 0.000 0.252 161 T C 1.874 176.557 174.700 -0.029 0.000 1.064 161 T CA 0.692 62.800 62.100 0.013 0.000 1.110 161 T CB -0.058 68.823 68.868 0.022 0.000 0.921 161 T HN 0.307 nan 8.240 nan 0.000 0.480 162 G N 1.463 110.217 108.800 -0.078 0.000 2.205 162 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.261 162 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.261 162 G C 0.070 174.919 174.900 -0.085 0.000 0.980 162 G CA 0.173 45.196 45.100 -0.129 0.000 0.632 162 G HN 0.661 nan 8.290 nan 0.000 0.533 163 I N 1.532 122.076 120.570 -0.045 0.000 2.533 163 I HA 0.289 4.456 4.170 -0.005 0.000 0.284 163 I C 1.032 177.130 176.117 -0.033 0.000 1.109 163 I CA -0.073 61.209 61.300 -0.029 0.000 1.412 163 I CB 0.622 38.617 38.000 -0.007 0.000 1.396 163 I HN 0.075 nan 8.210 nan 0.000 0.543 164 R N 5.465 125.942 120.500 -0.038 0.000 2.294 164 R HA 0.592 4.929 4.340 -0.005 0.000 0.319 164 R C -0.183 176.091 176.300 -0.044 0.000 0.984 164 R CA -0.731 55.343 56.100 -0.042 0.000 0.861 164 R CB 1.427 31.699 30.300 -0.047 0.000 1.104 164 R HN 0.730 nan 8.270 nan 0.000 0.451 165 A N 1.791 124.581 122.820 -0.051 0.000 2.540 165 A HA 0.228 4.545 4.320 -0.005 0.000 0.239 165 A C 1.078 178.617 177.584 -0.075 0.000 1.061 165 A CA 0.401 52.399 52.037 -0.064 0.000 0.758 165 A CB 0.191 19.139 19.000 -0.086 0.000 0.991 165 A HN 0.966 nan 8.150 nan 0.000 0.502 166 G N 0.966 109.718 108.800 -0.079 0.000 3.377 166 G HA2 0.458 4.415 3.960 -0.005 0.000 0.257 166 G HA3 0.458 4.415 3.960 -0.005 0.000 0.257 166 G C -0.020 174.803 174.900 -0.127 0.000 1.038 166 G CA 0.209 45.252 45.100 -0.095 0.000 0.809 166 G HN 0.719 nan 8.290 nan 0.000 0.526 167 I N 0.127 120.621 120.570 -0.127 0.000 2.841 167 I HA 0.506 4.673 4.170 -0.005 0.000 0.298 167 I C -1.109 174.915 176.117 -0.154 0.000 1.304 167 I CA -1.159 60.047 61.300 -0.156 0.000 1.019 167 I CB 2.566 40.494 38.000 -0.119 0.000 1.282 167 I HN -0.136 nan 8.210 nan 0.000 0.432 171 A N 1.366 124.348 122.820 0.270 0.000 2.555 171 A HA 0.932 5.249 4.320 -0.005 0.000 0.297 171 A C -0.692 177.004 177.584 0.186 0.000 1.060 171 A CA 0.125 52.341 52.037 0.299 0.000 0.710 171 A CB 2.081 21.282 19.000 0.335 0.000 1.282 171 A HN 1.559 nan 8.150 nan 0.000 0.399 172 T N -1.190 113.473 114.554 0.183 0.000 2.907 172 T HA 0.782 5.129 4.350 -0.005 0.000 0.292 172 T C -0.220 174.519 174.700 0.065 0.000 1.043 172 T CA -0.059 62.086 62.100 0.076 0.000 1.003 172 T CB 1.696 70.587 68.868 0.038 0.000 1.084 172 T HN 1.574 nan 8.240 nan 0.000 0.483 173 T N -1.052 113.454 114.554 -0.081 0.000 3.401 173 T HA 0.688 5.035 4.350 -0.005 0.000 0.341 173 T C 0.736 175.379 174.700 -0.094 0.000 1.674 173 T CA -0.012 62.015 62.100 -0.121 0.000 1.600 173 T CB -0.297 68.340 68.868 -0.386 0.000 0.974 173 T HN 1.926 nan 8.240 nan 0.000 0.672 174 G N 1.724 110.494 108.800 -0.051 0.000 2.447 174 G HA2 -0.085 3.872 3.960 -0.005 0.000 0.220 174 G HA3 -0.085 3.872 3.960 -0.005 0.000 0.220 174 G C -0.691 174.181 174.900 -0.047 0.000 1.261 174 G CA -0.805 44.262 45.100 -0.056 0.000 1.000 174 G HN 0.714 nan 8.290 nan 0.000 0.515 175 K N 0.808 121.180 120.400 -0.047 0.000 2.511 175 K HA 0.430 4.747 4.320 -0.005 0.000 0.280 175 K C 0.967 177.546 176.600 -0.036 0.000 1.008 175 K CA 0.386 56.649 56.287 -0.041 0.000 1.050 175 K CB 0.141 32.620 32.500 -0.036 0.000 0.889 175 K HN 1.490 nan 8.250 nan 0.000 0.484 176 A N 4.066 126.864 122.820 -0.037 0.000 2.545 176 A HA 0.035 4.352 4.320 -0.005 0.000 0.253 176 A C 0.539 178.115 177.584 -0.012 0.000 1.074 176 A CA 0.272 52.292 52.037 -0.029 0.000 0.760 176 A CB -0.356 18.614 19.000 -0.050 0.000 1.005 176 A HN 0.867 nan 8.150 nan 0.000 0.506 177 T N 1.759 116.318 114.554 0.009 0.000 2.856 177 T HA 0.161 4.508 4.350 -0.005 0.000 0.329 177 T C -1.546 173.182 174.700 0.046 0.000 1.094 177 T CA -0.327 61.795 62.100 0.037 0.000 1.112 177 T CB 0.049 68.965 68.868 0.080 0.000 1.009 177 T HN 0.402 nan 8.240 nan 0.000 0.550 178 P HA -0.057 nan 4.420 nan 0.000 0.215 178 P C 1.266 178.631 177.300 0.107 0.000 1.153 178 P CA 0.766 63.906 63.100 0.067 0.000 0.853 178 P CB -0.164 31.578 31.700 0.070 0.000 0.788 179 F N 0.690 120.652 119.950 0.020 0.000 2.134 179 F HA -0.179 4.344 4.527 -0.006 0.000 0.299 179 F C 2.136 177.969 175.800 0.054 0.000 1.097 179 F CA 1.583 59.604 58.000 0.034 0.000 1.264 179 F CB -0.896 38.127 39.000 0.038 0.000 1.001 179 F HN -0.116 nan 8.300 nan 0.000 0.479 180 Q N 0.256 120.009 119.800 -0.077 0.000 2.135 180 Q HA -0.231 4.106 4.340 -0.005 0.000 0.204 180 Q C 2.067 177.976 176.000 -0.152 0.000 0.981 180 Q CA 2.116 57.829 55.803 -0.150 0.000 0.856 180 Q CB -0.329 28.401 28.738 -0.015 0.000 0.902 180 Q HN 0.565 nan 8.270 nan 0.000 0.425 181 E N 0.598 120.739 120.200 -0.097 0.000 2.070 181 E HA -0.218 4.129 4.350 -0.005 0.000 0.197 181 E C 2.043 178.587 176.600 -0.094 0.000 1.004 181 E CA 1.150 57.499 56.400 -0.086 0.000 0.805 181 E CB -0.249 29.422 29.700 -0.049 0.000 0.744 181 E HN 0.345 nan 8.360 nan 0.000 0.451 182 L N 0.698 121.846 121.223 -0.125 0.000 2.042 182 L HA -0.196 4.142 4.340 -0.005 0.000 0.210 182 L C 2.556 179.333 176.870 -0.155 0.000 1.076 182 L CA 0.989 55.752 54.840 -0.129 0.000 0.749 182 L CB -0.710 41.279 42.059 -0.117 0.000 0.893 182 L HN 0.089 nan 8.230 nan 0.000 0.432 183 V N -0.206 119.532 119.914 -0.294 0.000 2.358 183 V HA -0.265 3.852 4.120 -0.005 0.000 0.246 183 V C 2.465 178.638 176.094 0.133 0.000 1.047 183 V CA 1.366 63.610 62.300 -0.094 0.000 1.035 183 V CB -0.330 31.403 31.823 -0.150 0.000 0.658 183 V HN 0.229 nan 8.190 nan 0.000 0.452 184 L N -0.074 121.184 121.223 0.058 0.000 2.017 184 L HA -0.157 4.180 4.340 -0.005 0.000 0.208 184 L C 2.450 179.459 176.870 0.232 0.000 1.073 184 L CA 1.928 56.853 54.840 0.143 0.000 0.745 184 L CB -0.811 41.166 42.059 -0.136 0.000 0.894 184 L HN 0.283 nan 8.230 nan 0.000 0.432 185 K N -0.694 119.773 120.400 0.112 0.000 2.032 185 K HA -0.166 4.151 4.320 -0.005 0.000 0.209 185 K C 2.131 178.823 176.600 0.153 0.000 1.048 185 K CA 1.483 57.847 56.287 0.128 0.000 0.927 185 K CB -0.521 32.013 32.500 0.057 0.000 0.712 185 K HN 0.328 nan 8.250 nan 0.000 0.441 186 A N 1.883 124.783 122.820 0.133 0.000 1.877 186 A HA -0.113 4.204 4.320 -0.005 0.000 0.216 186 A C 2.492 180.280 177.584 0.339 0.000 1.186 186 A CA 1.808 53.931 52.037 0.143 0.000 0.620 186 A CB -0.847 18.136 19.000 -0.028 0.000 0.822 186 A HN 0.336 nan 8.150 nan 0.000 0.443 187 A N -0.027 123.080 122.820 0.478 0.000 1.903 187 A HA -0.007 4.311 4.320 -0.005 0.000 0.219 187 A C 2.508 180.217 177.584 0.209 0.000 1.191 187 A CA 2.636 54.887 52.037 0.357 0.000 0.638 187 A CB -1.097 18.076 19.000 0.288 0.000 0.823 187 A HN 1.179 nan 8.150 nan 0.000 0.451 188 A N -0.678 122.287 122.820 0.241 0.000 1.930 188 A HA -0.109 4.208 4.320 -0.005 0.000 0.217 188 A C 2.231 179.876 177.584 0.100 0.000 1.175 188 A CA 1.421 53.548 52.037 0.151 0.000 0.627 188 A CB -0.396 18.764 19.000 0.267 0.000 0.815 188 A HN 0.580 nan 8.150 nan 0.000 0.443 189 R N -0.486 120.086 120.500 0.119 0.000 2.092 189 R HA 0.004 4.341 4.340 -0.005 0.000 0.231 189 R C 2.416 178.760 176.300 0.074 0.000 1.119 189 R CA 1.120 57.270 56.100 0.082 0.000 0.970 189 R CB -0.403 29.941 30.300 0.072 0.000 0.864 189 R HN 0.481 nan 8.270 nan 0.000 0.440 190 A N 0.325 123.214 122.820 0.116 0.000 1.969 190 A HA -0.141 4.176 4.320 -0.005 0.000 0.218 190 A C 2.159 179.765 177.584 0.037 0.000 1.169 190 A CA 1.623 53.722 52.037 0.103 0.000 0.635 190 A CB -0.436 18.692 19.000 0.213 0.000 0.810 190 A HN 0.289 nan 8.150 nan 0.000 0.445 191 S N -0.294 115.414 115.700 0.013 0.000 2.368 191 S HA -0.082 4.386 4.470 -0.005 0.000 0.224 191 S C 1.911 176.489 174.600 -0.038 0.000 1.029 191 S CA 1.354 59.527 58.200 -0.045 0.000 0.988 191 S CB -0.491 62.655 63.200 -0.090 0.000 0.838 191 S HN 0.491 nan 8.310 nan 0.000 0.462 192 L N 1.201 122.416 121.223 -0.013 0.000 2.083 192 L HA -0.025 4.312 4.340 -0.005 0.000 0.209 192 L C 2.927 179.792 176.870 -0.009 0.000 1.083 192 L CA 1.183 56.017 54.840 -0.011 0.000 0.752 192 L CB -0.664 41.398 42.059 0.006 0.000 0.899 192 L HN 0.392 nan 8.230 nan 0.000 0.433 193 A N -0.032 122.789 122.820 0.001 0.000 1.930 193 A HA -0.167 4.150 4.320 -0.005 0.000 0.217 193 A C 2.362 179.939 177.584 -0.011 0.000 1.175 193 A CA 2.247 54.284 52.037 0.000 0.000 0.627 193 A CB -0.613 18.394 19.000 0.011 0.000 0.815 193 A HN 0.515 nan 8.150 nan 0.000 0.443 194 T N -6.522 108.020 114.554 -0.021 0.000 2.964 194 T HA 0.438 4.785 4.350 -0.005 0.000 0.249 194 T C 1.465 176.135 174.700 -0.050 0.000 1.000 194 T CA 1.083 63.164 62.100 -0.031 0.000 0.992 194 T CB 0.406 69.254 68.868 -0.033 0.000 1.087 194 T HN 1.700 nan 8.240 nan 0.000 0.489 195 G N 1.265 110.029 108.800 -0.060 0.000 2.176 195 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.253 195 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.253 195 G C 0.114 174.940 174.900 -0.122 0.000 0.979 195 G CA -0.036 45.015 45.100 -0.081 0.000 0.641 195 G HN 0.742 nan 8.290 nan 0.000 0.530 196 V N 3.711 123.548 119.914 -0.128 0.000 2.599 196 V HA 0.309 4.427 4.120 -0.005 0.000 0.300 196 V C -0.571 175.375 176.094 -0.248 0.000 1.034 196 V CA -0.456 61.735 62.300 -0.181 0.000 1.115 196 V CB 0.977 32.712 31.823 -0.147 0.000 0.934 196 V HN 0.325 nan 8.190 nan 0.000 0.485 197 P HA 0.212 nan 4.420 nan 0.000 0.272 197 P C -0.845 176.237 177.300 -0.363 0.000 1.240 197 P CA -0.079 62.694 63.100 -0.546 0.000 0.791 197 P CB 0.977 31.886 31.700 -1.318 0.000 0.978 198 V N 0.066 119.834 119.914 -0.242 0.000 2.715 198 V HA 0.648 4.765 4.120 -0.005 0.000 0.310 198 V C 0.392 176.529 176.094 0.071 0.000 1.054 198 V CA -0.294 61.926 62.300 -0.132 0.000 0.928 198 V CB 1.778 33.433 31.823 -0.280 0.000 1.007 198 V HN 0.739 nan 8.190 nan 0.000 0.437 199 T N 1.753 116.377 114.554 0.117 0.000 2.900 199 T HA 0.719 5.066 4.350 -0.005 0.000 0.303 199 T C -0.694 174.124 174.700 0.196 0.000 1.142 199 T CA 0.011 62.240 62.100 0.216 0.000 1.007 199 T CB 1.847 70.876 68.868 0.267 0.000 1.156 199 T HN 1.130 nan 8.240 nan 0.000 0.490 200 T N 0.632 115.302 114.554 0.193 0.000 2.906 200 T HA 0.578 4.925 4.350 -0.005 0.000 0.295 200 T C -0.904 173.885 174.700 0.148 0.000 1.061 200 T CA -0.695 61.536 62.100 0.218 0.000 1.000 200 T CB 1.370 70.390 68.868 0.254 0.000 1.103 200 T HN 0.775 nan 8.240 nan 0.000 0.486 201 H N 1.111 120.272 119.070 0.152 0.000 2.502 201 H HA 0.616 5.168 4.556 -0.005 0.000 0.327 201 H C 0.127 175.549 175.328 0.157 0.000 1.099 201 H CA -0.033 56.097 56.048 0.137 0.000 1.323 201 H CB 1.002 31.055 29.762 0.485 0.000 1.450 201 H HN 0.998 nan 8.280 nan 0.000 0.502 202 T N 1.309 115.856 114.554 -0.011 0.000 2.907 202 T HA 0.275 4.622 4.350 -0.005 0.000 0.292 202 T C -0.259 174.454 174.700 0.022 0.000 1.043 202 T CA -1.038 61.115 62.100 0.089 0.000 1.003 202 T CB 1.355 70.273 68.868 0.083 0.000 1.084 202 T HN 0.572 nan 8.240 nan 0.000 0.483 203 S N 1.149 116.891 115.700 0.070 0.000 2.416 203 S HA 0.466 4.933 4.470 -0.005 0.000 0.302 203 S C 1.474 176.066 174.600 -0.013 0.000 1.120 203 S CA -0.344 57.865 58.200 0.015 0.000 1.067 203 S CB -0.192 63.006 63.200 -0.004 0.000 1.057 203 S HN 1.060 nan 8.310 nan 0.000 0.518 204 A N 4.376 127.199 122.820 0.005 0.000 2.015 204 A HA 0.007 4.324 4.320 -0.005 0.000 0.219 204 A C 2.394 179.920 177.584 -0.097 0.000 1.163 204 A CA 1.407 53.457 52.037 0.021 0.000 0.646 204 A CB -1.066 17.995 19.000 0.102 0.000 0.806 204 A HN 1.295 nan 8.150 nan 0.000 0.448 205 S N -0.404 115.251 115.700 -0.075 0.000 2.423 205 S HA -0.162 4.305 4.470 -0.005 0.000 0.231 205 S C 1.475 175.980 174.600 -0.158 0.000 1.014 205 S CA 1.253 59.394 58.200 -0.099 0.000 0.965 205 S CB -0.354 62.815 63.200 -0.052 0.000 0.785 205 S HN 0.696 nan 8.310 nan 0.000 0.495 206 Q N 0.229 119.933 119.800 -0.159 0.000 2.220 206 Q HA 0.354 4.691 4.340 -0.005 0.000 0.205 206 Q C -0.378 175.475 176.000 -0.244 0.000 0.865 206 Q CA -0.333 55.371 55.803 -0.165 0.000 0.960 206 Q CB 0.227 28.902 28.738 -0.104 0.000 1.097 206 Q HN 0.467 nan 8.270 nan 0.000 0.493 207 R N 0.837 121.079 120.500 -0.430 0.000 3.531 207 R HA -0.168 4.169 4.340 -0.005 0.000 0.280 207 R C -0.327 175.828 176.300 -0.243 0.000 1.130 207 R CA 0.355 56.003 56.100 -0.754 0.000 0.757 207 R CB -1.390 28.504 30.300 -0.678 0.000 1.218 207 R HN 0.317 nan 8.270 nan 0.000 0.454 208 D N -0.429 119.916 120.400 -0.092 0.000 2.190 208 D HA -0.116 4.521 4.640 -0.005 0.000 0.200 208 D C 1.975 178.303 176.300 0.047 0.000 0.992 208 D CA 1.734 55.731 54.000 -0.006 0.000 0.854 208 D CB -0.277 40.537 40.800 0.024 0.000 0.936 208 D HN 0.622 nan 8.370 nan 0.000 0.462 209 G N 0.519 109.432 108.800 0.189 0.000 2.462 209 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.220 209 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.220 209 G C 1.488 176.377 174.900 -0.019 0.000 1.121 209 G CA 0.655 45.813 45.100 0.097 0.000 0.758 209 G HN 0.319 nan 8.290 nan 0.000 0.559 210 E N -0.365 119.884 120.200 0.080 0.000 2.028 210 E HA -0.100 4.247 4.350 -0.005 0.000 0.190 210 E C 2.416 178.986 176.600 -0.051 0.000 0.984 210 E CA 0.768 57.172 56.400 0.007 0.000 0.800 210 E CB -0.206 29.536 29.700 0.070 0.000 0.758 210 E HN 0.505 nan 8.360 nan 0.000 0.448 211 Q N 1.062 120.831 119.800 -0.052 0.000 2.014 211 Q HA -0.290 4.047 4.340 -0.005 0.000 0.207 211 Q C 2.269 178.172 176.000 -0.161 0.000 0.993 211 Q CA 1.817 57.569 55.803 -0.085 0.000 0.850 211 Q CB -0.001 28.691 28.738 -0.077 0.000 0.916 211 Q HN 0.306 nan 8.270 nan 0.000 0.417 212 Q N -0.425 119.257 119.800 -0.197 0.000 2.082 212 Q HA -0.275 4.062 4.340 -0.005 0.000 0.211 212 Q C 2.066 177.785 176.000 -0.468 0.000 1.002 212 Q CA 1.794 57.366 55.803 -0.386 0.000 0.868 212 Q CB -0.370 28.243 28.738 -0.208 0.000 0.931 212 Q HN 0.515 nan 8.270 nan 0.000 0.414 213 A N 0.905 123.590 122.820 -0.226 0.000 1.902 213 A HA -0.124 4.193 4.320 -0.005 0.000 0.217 213 A C 2.319 179.939 177.584 0.060 0.000 1.181 213 A CA 1.659 53.647 52.037 -0.081 0.000 0.623 213 A CB -0.801 17.948 19.000 -0.419 0.000 0.818 213 A HN 0.437 nan 8.150 nan 0.000 0.443 214 A N 0.135 122.939 122.820 -0.028 0.000 1.865 214 A HA -0.127 4.190 4.320 -0.005 0.000 0.217 214 A C 2.112 179.690 177.584 -0.010 0.000 1.191 214 A CA 1.624 53.663 52.037 0.005 0.000 0.623 214 A CB -0.703 18.287 19.000 -0.018 0.000 0.826 214 A HN 0.496 nan 8.150 nan 0.000 0.444 215 I N -1.535 118.965 120.570 -0.116 0.000 2.151 215 I HA -0.288 3.879 4.170 -0.005 0.000 0.243 215 I C 2.285 178.388 176.117 -0.023 0.000 1.080 215 I CA 1.500 62.720 61.300 -0.133 0.000 1.339 215 I CB -0.433 37.411 38.000 -0.259 0.000 1.039 215 I HN 0.297 nan 8.210 nan 0.000 0.409 216 F N 0.935 120.931 119.950 0.077 0.000 2.146 216 F HA -0.153 4.372 4.527 -0.003 0.000 0.298 216 F C 2.557 178.417 175.800 0.100 0.000 1.096 216 F CA 1.214 59.275 58.000 0.101 0.000 1.275 216 F CB -0.944 38.151 39.000 0.157 0.000 1.008 216 F HN 0.066 nan 8.300 nan 0.000 0.480 217 E N -0.040 120.347 120.200 0.311 0.000 2.077 217 E HA -0.198 4.149 4.350 -0.005 0.000 0.193 217 E C 2.292 178.971 176.600 0.132 0.000 0.989 217 E CA 1.553 58.076 56.400 0.206 0.000 0.800 217 E CB -0.285 29.531 29.700 0.194 0.000 0.746 217 E HN 0.353 nan 8.360 nan 0.000 0.452 218 S N 0.657 116.420 115.700 0.105 0.000 2.493 218 S HA -0.151 4.317 4.470 -0.005 0.000 0.243 218 S C 1.430 176.076 174.600 0.077 0.000 0.991 218 S CA 0.926 59.169 58.200 0.072 0.000 0.957 218 S CB -0.027 63.200 63.200 0.046 0.000 0.756 218 S HN 0.150 nan 8.310 nan 0.000 0.521 219 E N 0.223 120.488 120.200 0.109 0.000 2.481 219 E HA 0.246 4.593 4.350 -0.005 0.000 0.198 219 E C 1.275 177.928 176.600 0.088 0.000 1.027 219 E CA 0.487 56.949 56.400 0.102 0.000 0.900 219 E CB 0.358 30.142 29.700 0.139 0.000 0.993 219 E HN 0.684 nan 8.360 nan 0.000 0.482 220 G N 1.895 110.747 108.800 0.087 0.000 2.141 220 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.242 220 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.242 220 G C 0.053 174.986 174.900 0.055 0.000 0.982 220 G CA 0.340 45.477 45.100 0.062 0.000 0.662 220 G HN 0.241 nan 8.290 nan 0.000 0.527 221 L N 1.854 123.127 121.223 0.083 0.000 2.367 221 L HA 0.709 5.046 4.340 -0.005 0.000 0.275 221 L C 0.883 177.759 176.870 0.011 0.000 1.129 221 L CA 0.075 54.940 54.840 0.042 0.000 0.839 221 L CB 1.387 43.471 42.059 0.041 0.000 1.133 221 L HN 0.164 nan 8.230 nan 0.000 0.453 222 S N 6.104 121.780 115.700 -0.039 0.000 2.516 222 S HA 0.218 4.685 4.470 -0.005 0.000 0.282 222 S C -1.543 172.963 174.600 -0.156 0.000 1.286 222 S CA -0.988 57.164 58.200 -0.080 0.000 1.066 222 S CB 0.742 63.899 63.200 -0.071 0.000 0.884 222 S HN 0.603 nan 8.310 nan 0.000 0.491 223 P HA -0.106 nan 4.420 nan 0.000 0.218 223 P C 1.147 178.182 177.300 -0.442 0.000 1.146 223 P CA 0.967 63.610 63.100 -0.762 0.000 0.813 223 P CB -0.031 30.931 31.700 -1.230 0.000 0.778 224 S N -1.905 113.658 115.700 -0.230 0.000 2.650 224 S HA 0.081 4.548 4.470 -0.005 0.000 0.219 224 S C 1.512 176.126 174.600 0.023 0.000 0.960 224 S CA 0.051 58.202 58.200 -0.082 0.000 0.925 224 S CB -0.569 62.598 63.200 -0.054 0.000 0.775 224 S HN 0.028 nan 8.310 nan 0.000 0.525 225 R N 0.571 121.055 120.500 -0.026 0.000 2.334 225 R HA 0.364 4.701 4.340 -0.005 0.000 0.216 225 R C -0.484 175.851 176.300 0.057 0.000 0.905 225 R CA 0.110 56.190 56.100 -0.034 0.000 1.064 225 R CB 0.372 30.601 30.300 -0.117 0.000 1.046 225 R HN 0.339 nan 8.270 nan 0.000 0.508 226 V N 0.818 120.823 119.914 0.151 0.000 2.487 226 V HA 0.217 4.334 4.120 -0.005 0.000 0.298 226 V C -0.446 175.835 176.094 0.311 0.000 1.028 226 V CA -1.134 61.279 62.300 0.188 0.000 0.860 226 V CB 2.427 34.325 31.823 0.125 0.000 0.991 226 V HN 0.145 nan 8.190 nan 0.000 0.427 227 C N 7.187 126.656 119.300 0.282 0.000 2.303 227 C HA 0.590 5.047 4.460 -0.005 0.000 0.326 227 C C -0.146 174.894 174.990 0.084 0.000 1.285 227 C CA -0.709 58.336 59.018 0.045 0.000 1.675 227 C CB -0.288 27.305 27.740 -0.246 0.000 2.289 227 C HN 0.689 nan 8.230 nan 0.000 0.512 228 I N 6.796 127.386 120.570 0.034 0.000 2.291 228 I HA 0.316 4.484 4.170 -0.005 0.000 0.292 228 I C 1.117 177.206 176.117 -0.047 0.000 1.064 228 I CA 0.455 61.759 61.300 0.007 0.000 1.269 228 I CB -0.025 37.938 38.000 -0.063 0.000 1.418 228 I HN 0.894 nan 8.210 nan 0.000 0.485 229 G N 4.269 113.027 108.800 -0.071 0.000 2.522 229 G HA2 0.375 4.332 3.960 -0.005 0.000 0.304 229 G HA3 0.375 4.332 3.960 -0.005 0.000 0.304 229 G C 0.298 175.060 174.900 -0.230 0.000 1.210 229 G CA -0.217 44.763 45.100 -0.201 0.000 0.960 229 G HN 0.751 nan 8.290 nan 0.000 0.497 230 H N -1.159 117.817 119.070 -0.156 0.000 3.010 230 H HA -0.173 4.380 4.556 -0.005 0.000 0.272 230 H C 2.067 177.352 175.328 -0.073 0.000 1.151 230 H CA 0.565 56.514 56.048 -0.166 0.000 1.159 230 H CB -1.777 27.846 29.762 -0.233 0.000 1.295 230 H HN 0.337 nan 8.280 nan 0.000 0.344 231 S N 0.295 116.023 115.700 0.047 0.000 2.474 231 S HA -0.108 4.359 4.470 -0.005 0.000 0.235 231 S C 1.694 176.329 174.600 0.057 0.000 0.997 231 S CA 1.062 59.297 58.200 0.058 0.000 0.949 231 S CB 0.003 63.184 63.200 -0.031 0.000 0.766 231 S HN 0.715 nan 8.310 nan 0.000 0.517 232 D N 0.870 121.290 120.400 0.034 0.000 2.363 232 D HA -0.059 4.578 4.640 -0.005 0.000 0.226 232 D C 0.479 176.804 176.300 0.043 0.000 1.020 232 D CA 0.328 54.350 54.000 0.037 0.000 0.892 232 D CB -0.265 40.550 40.800 0.026 0.000 0.900 232 D HN 0.124 nan 8.370 nan 0.000 0.531 233 D N 0.085 120.511 120.400 0.044 0.000 2.348 233 D HA -0.032 4.605 4.640 -0.005 0.000 0.216 233 D C 0.519 176.850 176.300 0.051 0.000 0.970 233 D CA 0.751 54.774 54.000 0.039 0.000 0.889 233 D CB 0.286 41.097 40.800 0.018 0.000 0.912 233 D HN 0.231 nan 8.370 nan 0.000 0.524 234 T N -0.757 113.840 114.554 0.072 0.000 2.908 234 T HA 0.185 4.532 4.350 -0.005 0.000 0.290 234 T C -0.348 174.399 174.700 0.077 0.000 1.034 234 T CA -0.813 61.330 62.100 0.071 0.000 1.010 234 T CB 1.479 70.401 68.868 0.089 0.000 1.068 234 T HN -0.281 nan 8.240 nan 0.000 0.481 235 D N 1.991 122.428 120.400 0.063 0.000 2.395 235 D HA 0.103 4.740 4.640 -0.005 0.000 0.226 235 D C -0.265 176.078 176.300 0.072 0.000 1.146 235 D CA -0.063 53.974 54.000 0.062 0.000 0.830 235 D CB 0.287 41.114 40.800 0.046 0.000 0.958 235 D HN 0.500 nan 8.370 nan 0.000 0.501 236 D N 1.364 121.826 120.400 0.103 0.000 2.416 236 D HA 0.039 4.676 4.640 -0.005 0.000 0.240 236 D C 1.370 177.755 176.300 0.141 0.000 1.250 236 D CA -0.151 53.923 54.000 0.123 0.000 0.967 236 D CB 0.319 41.197 40.800 0.129 0.000 1.059 236 D HN 0.115 nan 8.370 nan 0.000 0.512 237 L N 1.936 123.210 121.223 0.085 0.000 2.291 237 L HA -0.097 4.240 4.340 -0.005 0.000 0.214 237 L C 2.300 179.202 176.870 0.053 0.000 1.120 237 L CA 0.211 55.086 54.840 0.058 0.000 0.799 237 L CB -0.140 41.951 42.059 0.054 0.000 0.925 237 L HN 0.259 nan 8.230 nan 0.000 0.446 238 S N -0.554 115.191 115.700 0.075 0.000 2.351 238 S HA -0.251 4.216 4.470 -0.005 0.000 0.220 238 S C 1.871 176.530 174.600 0.098 0.000 1.035 238 S CA 1.475 59.721 58.200 0.076 0.000 1.031 238 S CB -0.383 62.862 63.200 0.075 0.000 0.928 238 S HN 0.436 nan 8.310 nan 0.000 0.433 239 Y N 2.303 122.594 120.300 -0.015 0.000 2.069 239 Y HA -0.212 4.336 4.550 -0.003 0.000 0.278 239 Y C 1.914 177.787 175.900 -0.045 0.000 1.175 239 Y CA 1.574 59.657 58.100 -0.028 0.000 1.134 239 Y CB -0.694 37.750 38.460 -0.026 0.000 0.965 239 Y HN 0.188 nan 8.280 nan 0.000 0.498 240 L N -0.672 120.416 121.223 -0.225 0.000 2.072 240 L HA -0.165 4.173 4.340 -0.005 0.000 0.205 240 L C 2.589 179.279 176.870 -0.301 0.000 1.079 240 L CA 1.844 56.471 54.840 -0.355 0.000 0.752 240 L CB -1.201 40.748 42.059 -0.183 0.000 0.906 240 L HN 0.393 nan 8.230 nan 0.000 0.436 241 T N -2.954 111.481 114.554 -0.198 0.000 2.867 241 T HA -0.069 4.278 4.350 -0.005 0.000 0.268 241 T C 1.955 176.521 174.700 -0.224 0.000 1.057 241 T CA 0.890 62.827 62.100 -0.271 0.000 1.136 241 T CB -0.710 68.139 68.868 -0.032 0.000 0.874 241 T HN 0.360 nan 8.240 nan 0.000 0.466 242 G N 2.090 110.819 108.800 -0.117 0.000 2.491 242 G HA2 -0.125 3.832 3.960 -0.005 0.000 0.218 242 G HA3 -0.125 3.832 3.960 -0.005 0.000 0.218 242 G C 1.499 176.352 174.900 -0.079 0.000 1.180 242 G CA 1.075 46.139 45.100 -0.060 0.000 0.774 242 G HN 0.535 nan 8.290 nan 0.000 0.562 243 L N 0.664 121.787 121.223 -0.167 0.000 1.976 243 L HA -0.044 4.293 4.340 -0.005 0.000 0.209 243 L C 3.466 180.327 176.870 -0.016 0.000 1.071 243 L CA 1.158 55.946 54.840 -0.087 0.000 0.746 243 L CB -0.669 41.229 42.059 -0.267 0.000 0.890 243 L HN 0.296 nan 8.230 nan 0.000 0.432 244 A N 0.197 122.869 122.820 -0.247 0.000 1.917 244 A HA -0.244 4.073 4.320 -0.005 0.000 0.219 244 A C 2.515 179.919 177.584 -0.299 0.000 1.182 244 A CA 2.052 53.858 52.037 -0.385 0.000 0.633 244 A CB -0.828 17.649 19.000 -0.872 0.000 0.819 244 A HN 0.445 nan 8.150 nan 0.000 0.448 245 A N -0.266 122.394 122.820 -0.267 0.000 1.933 245 A HA -0.145 4.172 4.320 -0.005 0.000 0.218 245 A C 2.141 179.748 177.584 0.039 0.000 1.175 245 A CA 1.518 53.557 52.037 0.004 0.000 0.628 245 A CB -0.401 18.642 19.000 0.071 0.000 0.814 245 A HN 0.563 nan 8.150 nan 0.000 0.444 246 R N -1.502 119.025 120.500 0.045 0.000 2.316 246 R HA 0.175 4.512 4.340 -0.005 0.000 0.202 246 R C 1.391 177.637 176.300 -0.090 0.000 1.029 246 R CA 0.673 56.805 56.100 0.054 0.000 1.018 246 R CB -0.106 30.312 30.300 0.197 0.000 0.888 246 R HN 0.703 nan 8.270 nan 0.000 0.471 247 G N -1.192 107.547 108.800 -0.102 0.000 2.211 247 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.201 247 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.201 247 G C -0.231 174.515 174.900 -0.256 0.000 0.997 247 G CA -0.615 44.381 45.100 -0.173 0.000 0.652 247 G HN 0.177 nan 8.290 nan 0.000 0.500 248 Y N 1.260 121.536 120.300 -0.040 0.000 2.683 248 Y HA 0.381 4.928 4.550 -0.004 0.000 0.340 248 Y C 1.418 177.265 175.900 -0.088 0.000 1.245 248 Y CA -0.215 57.857 58.100 -0.046 0.000 1.485 248 Y CB 0.384 38.812 38.460 -0.053 0.000 1.328 248 Y HN 0.044 nan 8.280 nan 0.000 0.603 249 L N 3.144 124.385 121.223 0.030 0.000 2.418 249 L HA 0.299 4.637 4.340 -0.005 0.000 0.265 249 L C -0.314 176.502 176.870 -0.091 0.000 1.143 249 L CA -0.596 54.183 54.840 -0.101 0.000 0.809 249 L CB 1.048 42.928 42.059 -0.299 0.000 1.124 249 L HN 0.337 nan 8.230 nan 0.000 0.456 250 V N 1.168 121.006 119.914 -0.126 0.000 2.378 250 V HA 0.455 4.572 4.120 -0.005 0.000 0.288 250 V C 0.583 176.603 176.094 -0.123 0.000 1.016 250 V CA -0.763 61.462 62.300 -0.125 0.000 0.840 250 V CB 1.443 33.183 31.823 -0.139 0.000 0.994 250 V HN 0.916 nan 8.190 nan 0.000 0.431 251 G N 5.487 114.218 108.800 -0.115 0.000 2.457 251 G HA2 0.525 4.482 3.960 -0.005 0.000 0.316 251 G HA3 0.525 4.482 3.960 -0.005 0.000 0.316 251 G C -0.274 174.582 174.900 -0.073 0.000 1.030 251 G CA -0.424 44.612 45.100 -0.107 0.000 1.073 251 G HN 0.676 nan 8.290 nan 0.000 0.430 252 L N 3.341 124.530 121.223 -0.058 0.000 2.352 252 L HA 0.278 4.615 4.340 -0.005 0.000 0.272 252 L C 0.028 176.877 176.870 -0.035 0.000 1.109 252 L CA -0.511 54.310 54.840 -0.031 0.000 0.952 252 L CB 0.619 42.671 42.059 -0.011 0.000 1.314 252 L HN 0.696 nan 8.230 nan 0.000 0.427 253 D N -0.421 119.950 120.400 -0.049 0.000 2.540 253 D HA 0.054 4.691 4.640 -0.005 0.000 0.229 253 D C 0.911 177.141 176.300 -0.117 0.000 1.250 253 D CA -0.348 53.610 54.000 -0.070 0.000 0.817 253 D CB 0.426 41.159 40.800 -0.111 0.000 1.060 253 D HN 0.210 nan 8.370 nan 0.000 0.508 254 R N 0.387 120.802 120.500 -0.142 0.000 2.662 254 R HA 0.289 4.626 4.340 -0.005 0.000 0.396 254 R C 1.121 177.379 176.300 -0.069 0.000 1.096 254 R CA -0.401 55.532 56.100 -0.279 0.000 1.081 254 R CB 0.216 30.212 30.300 -0.506 0.000 1.382 254 R HN 0.042 nan 8.270 nan 0.000 0.580 255 M N 1.581 121.177 119.600 -0.007 0.000 2.152 255 M HA -0.173 4.304 4.480 -0.005 0.000 0.251 255 M C -0.800 175.522 176.300 0.037 0.000 1.080 255 M CA 2.166 57.518 55.300 0.088 0.000 1.079 255 M CB -1.401 31.268 32.600 0.115 0.000 1.317 255 M HN 0.028 nan 8.290 nan 0.000 0.404 256 P HA 0.020 nan 4.420 nan 0.000 0.261 256 P C -0.504 176.719 177.300 -0.129 0.000 1.352 256 P CA 0.269 62.995 63.100 -0.622 0.000 0.891 256 P CB -0.340 30.713 31.700 -1.080 0.000 1.383 257 Y N 1.061 121.285 120.300 -0.127 0.000 2.556 257 Y HA 0.441 4.988 4.550 -0.005 0.000 0.352 257 Y C 0.882 176.771 175.900 -0.019 0.000 1.006 257 Y CA -0.431 57.604 58.100 -0.109 0.000 1.277 257 Y CB 0.509 38.983 38.460 0.022 0.000 1.136 257 Y HN -0.117 nan 8.280 nan 0.000 0.523 258 S N 1.974 117.691 115.700 0.029 0.000 2.546 258 S HA 0.739 5.206 4.470 -0.005 0.000 0.272 258 S C -0.286 174.415 174.600 0.169 0.000 1.140 258 S CA -0.268 58.011 58.200 0.131 0.000 0.920 258 S CB 1.022 64.293 63.200 0.118 0.000 1.083 258 S HN 0.604 nan 8.310 nan 0.000 0.476 259 A N 4.748 127.726 122.820 0.264 0.000 2.610 259 A HA 0.450 4.767 4.320 -0.005 0.000 0.286 259 A C 0.297 177.973 177.584 0.154 0.000 1.306 259 A CA -0.387 51.814 52.037 0.273 0.000 0.942 259 A CB -0.589 18.584 19.000 0.289 0.000 1.112 259 A HN 0.812 nan 8.150 nan 0.000 0.527 260 I N 0.822 121.464 120.570 0.119 0.000 2.752 260 I HA 0.190 4.357 4.170 -0.005 0.000 0.286 260 I C 1.477 177.642 176.117 0.079 0.000 1.180 260 I CA 1.641 62.991 61.300 0.084 0.000 1.404 260 I CB 0.237 38.276 38.000 0.066 0.000 1.389 260 I HN 0.530 nan 8.210 nan 0.000 0.549 261 G N 5.259 114.099 108.800 0.067 0.000 2.179 261 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.220 261 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.220 261 G C 0.220 175.158 174.900 0.063 0.000 0.990 261 G CA -0.402 44.734 45.100 0.060 0.000 0.646 261 G HN 0.540 nan 8.290 nan 0.000 0.517 262 L N 0.098 121.365 121.223 0.074 0.000 3.255 262 L HA 0.436 4.773 4.340 -0.005 0.000 0.293 262 L C 1.457 178.357 176.870 0.050 0.000 1.302 262 L CA -0.357 54.526 54.840 0.072 0.000 0.977 262 L CB 0.977 43.103 42.059 0.112 0.000 1.390 262 L HN 0.010 nan 8.230 nan 0.000 0.588 263 E N 0.880 121.104 120.200 0.040 0.000 2.338 263 E HA -0.056 4.291 4.350 -0.005 0.000 0.197 263 E C 1.953 178.562 176.600 0.016 0.000 1.007 263 E CA 0.899 57.317 56.400 0.029 0.000 0.849 263 E CB 0.111 29.827 29.700 0.027 0.000 0.774 263 E HN 0.432 nan 8.360 nan 0.000 0.506 264 G N -0.276 108.533 108.800 0.014 0.000 3.371 264 G HA2 -0.044 3.913 3.960 -0.005 0.000 0.248 264 G HA3 -0.044 3.913 3.960 -0.005 0.000 0.248 264 G C -0.190 174.707 174.900 -0.005 0.000 1.161 264 G CA -0.266 44.836 45.100 0.004 0.000 0.796 264 G HN -0.012 nan 8.290 nan 0.000 0.539 265 D N 0.783 121.180 120.400 -0.006 0.000 2.458 265 D HA 0.498 5.135 4.640 -0.005 0.000 0.258 265 D C 1.428 177.700 176.300 -0.046 0.000 1.134 265 D CA -0.258 53.728 54.000 -0.023 0.000 0.915 265 D CB 1.017 41.811 40.800 -0.009 0.000 1.028 265 D HN 0.003 nan 8.370 nan 0.000 0.508 266 A N 2.410 125.201 122.820 -0.049 0.000 1.933 266 A HA -0.175 4.143 4.320 -0.005 0.000 0.218 266 A C 2.133 179.679 177.584 -0.063 0.000 1.175 266 A CA 2.053 54.061 52.037 -0.048 0.000 0.628 266 A CB -0.325 18.648 19.000 -0.046 0.000 0.814 266 A HN 0.556 nan 8.150 nan 0.000 0.444 267 S N 0.074 115.716 115.700 -0.097 0.000 2.371 267 S HA 0.101 4.568 4.470 -0.005 0.000 0.224 267 S C 2.168 176.695 174.600 -0.121 0.000 1.029 267 S CA 1.207 59.343 58.200 -0.105 0.000 0.978 267 S CB -0.823 62.219 63.200 -0.262 0.000 0.833 267 S HN 0.945 nan 8.310 nan 0.000 0.466 268 A N 2.105 124.786 122.820 -0.232 0.000 1.927 268 A HA -0.052 4.265 4.320 -0.005 0.000 0.220 268 A C 2.245 179.594 177.584 -0.392 0.000 1.185 268 A CA 1.819 53.556 52.037 -0.500 0.000 0.639 268 A CB -0.973 17.904 19.000 -0.205 0.000 0.820 268 A HN 0.466 nan 8.150 nan 0.000 0.451 269 L N -0.638 120.502 121.223 -0.139 0.000 1.994 269 L HA -0.090 4.247 4.340 -0.005 0.000 0.208 269 L C 3.031 179.883 176.870 -0.029 0.000 1.071 269 L CA 1.994 56.808 54.840 -0.043 0.000 0.745 269 L CB -1.374 40.681 42.059 -0.008 0.000 0.892 269 L HN 0.412 nan 8.230 nan 0.000 0.431 270 A N -1.355 121.448 122.820 -0.027 0.000 1.978 270 A HA -0.207 4.110 4.320 -0.005 0.000 0.220 270 A C 2.296 179.886 177.584 0.009 0.000 1.170 270 A CA 1.957 54.002 52.037 0.014 0.000 0.636 270 A CB -0.625 18.406 19.000 0.052 0.000 0.810 270 A HN 0.362 nan 8.150 nan 0.000 0.448 271 L N -2.281 118.889 121.223 -0.087 0.000 2.130 271 L HA 0.173 4.510 4.340 -0.005 0.000 0.200 271 L C 1.958 178.930 176.870 0.171 0.000 1.075 271 L CA 1.471 56.254 54.840 -0.096 0.000 0.768 271 L CB -0.329 41.482 42.059 -0.414 0.000 0.933 271 L HN 0.321 nan 8.230 nan 0.000 0.451 272 F N 0.305 120.296 119.950 0.067 0.000 2.512 272 F HA 0.386 4.911 4.527 -0.004 0.000 0.296 272 F C 1.758 177.629 175.800 0.118 0.000 1.110 272 F CA 0.227 58.279 58.000 0.087 0.000 1.446 272 F CB -1.540 37.466 39.000 0.010 0.000 1.092 272 F HN 0.185 nan 8.300 nan 0.000 0.554 273 G N 0.454 109.395 108.800 0.236 0.000 2.697 273 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.240 273 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.240 273 G C 0.661 175.650 174.900 0.148 0.000 1.346 273 G CA 0.412 45.605 45.100 0.155 0.000 0.887 273 G HN 0.378 nan 8.290 nan 0.000 0.569 274 T N -2.162 112.455 114.554 0.105 0.000 3.016 274 T HA 0.353 4.700 4.350 -0.005 0.000 0.271 274 T C 0.966 175.706 174.700 0.067 0.000 0.968 274 T CA 0.327 62.477 62.100 0.083 0.000 0.891 274 T CB 0.360 69.263 68.868 0.058 0.000 1.149 274 T HN 0.720 nan 8.240 nan 0.000 0.524 275 R N 2.967 123.508 120.500 0.068 0.000 2.590 275 R HA 0.446 4.783 4.340 -0.005 0.000 0.274 275 R C 0.674 177.006 176.300 0.054 0.000 1.061 275 R CA -0.069 56.061 56.100 0.050 0.000 1.081 275 R CB 0.452 30.784 30.300 0.053 0.000 0.984 275 R HN 0.481 nan 8.270 nan 0.000 0.448 276 S N 2.691 118.394 115.700 0.004 0.000 2.645 276 S HA 0.066 4.533 4.470 -0.005 0.000 0.266 276 S C 1.286 175.889 174.600 0.004 0.000 1.258 276 S CA -0.929 57.253 58.200 -0.030 0.000 0.990 276 S CB 0.537 63.638 63.200 -0.166 0.000 0.967 276 S HN 0.940 nan 8.310 nan 0.000 0.556 277 W N 0.604 121.895 121.300 -0.016 0.000 2.392 277 W HA -0.127 4.530 4.660 -0.005 0.000 0.279 277 W C 1.083 177.547 176.519 -0.092 0.000 1.225 277 W CA 0.957 58.297 57.345 -0.009 0.000 1.233 277 W CB -0.771 28.736 29.460 0.079 0.000 1.122 277 W HN 0.634 nan 8.180 nan 0.000 0.561 278 Q N 1.287 120.564 119.800 -0.872 0.000 2.083 278 Q HA -0.102 4.235 4.340 -0.005 0.000 0.198 278 Q C 2.434 178.232 176.000 -0.337 0.000 0.969 278 Q CA 3.182 58.363 55.803 -1.036 0.000 0.838 278 Q CB -0.865 27.237 28.738 -1.060 0.000 0.900 278 Q HN 0.102 nan 8.270 nan 0.000 0.436 279 T N 0.593 115.029 114.554 -0.197 0.000 2.665 279 T HA -0.194 4.154 4.350 -0.005 0.000 0.268 279 T C 1.660 176.367 174.700 0.011 0.000 1.035 279 T CA 1.579 63.648 62.100 -0.052 0.000 1.151 279 T CB -0.183 68.667 68.868 -0.030 0.000 0.862 279 T HN 0.245 nan 8.240 nan 0.000 0.438 280 R N 1.055 121.577 120.500 0.036 0.000 2.083 280 R HA 0.014 4.352 4.340 -0.005 0.000 0.237 280 R C 2.809 179.175 176.300 0.110 0.000 1.137 280 R CA 1.389 57.539 56.100 0.084 0.000 0.951 280 R CB -0.507 29.864 30.300 0.119 0.000 0.851 280 R HN 0.363 nan 8.270 nan 0.000 0.434 281 A N 1.131 124.031 122.820 0.133 0.000 1.969 281 A HA -0.080 4.237 4.320 -0.005 0.000 0.218 281 A C 2.162 179.899 177.584 0.255 0.000 1.169 281 A CA 0.967 53.134 52.037 0.216 0.000 0.635 281 A CB -0.456 18.695 19.000 0.252 0.000 0.810 281 A HN 0.178 nan 8.150 nan 0.000 0.445 282 L N -0.567 120.791 121.223 0.225 0.000 2.079 282 L HA -0.215 4.122 4.340 -0.005 0.000 0.210 282 L C 2.478 179.419 176.870 0.118 0.000 1.081 282 L CA 1.057 56.011 54.840 0.189 0.000 0.752 282 L CB -0.573 41.571 42.059 0.141 0.000 0.896 282 L HN 0.397 nan 8.230 nan 0.000 0.433 283 L N -0.343 120.937 121.223 0.095 0.000 2.089 283 L HA -0.296 4.041 4.340 -0.005 0.000 0.213 283 L C 2.467 179.379 176.870 0.069 0.000 1.079 283 L CA 1.538 56.421 54.840 0.071 0.000 0.758 283 L CB -0.490 41.604 42.059 0.058 0.000 0.891 283 L HN 0.284 nan 8.230 nan 0.000 0.433 284 I N -0.408 120.213 120.570 0.084 0.000 2.179 284 I HA -0.319 3.848 4.170 -0.005 0.000 0.242 284 I C 2.676 178.832 176.117 0.065 0.000 1.088 284 I CA 1.397 62.738 61.300 0.069 0.000 1.357 284 I CB -0.392 37.656 38.000 0.081 0.000 1.051 284 I HN 0.218 nan 8.210 nan 0.000 0.409 285 K N 1.283 121.730 120.400 0.079 0.000 2.097 285 K HA -0.189 4.129 4.320 -0.005 0.000 0.206 285 K C 2.237 178.863 176.600 0.044 0.000 1.049 285 K CA 1.430 57.746 56.287 0.049 0.000 0.933 285 K CB -0.116 32.407 32.500 0.038 0.000 0.717 285 K HN 0.310 nan 8.250 nan 0.000 0.442 286 A N 1.217 124.071 122.820 0.057 0.000 1.883 286 A HA -0.169 4.149 4.320 -0.005 0.000 0.217 286 A C 2.093 179.721 177.584 0.073 0.000 1.186 286 A CA 1.440 53.511 52.037 0.056 0.000 0.624 286 A CB -0.622 18.414 19.000 0.059 0.000 0.822 286 A HN 0.315 nan 8.150 nan 0.000 0.444 287 L N -0.870 120.405 121.223 0.086 0.000 2.072 287 L HA -0.112 4.226 4.340 -0.005 0.000 0.205 287 L C 2.477 179.423 176.870 0.126 0.000 1.079 287 L CA 0.973 55.900 54.840 0.146 0.000 0.752 287 L CB -0.431 41.698 42.059 0.118 0.000 0.906 287 L HN 0.368 nan 8.230 nan 0.000 0.436 288 I N 0.030 120.639 120.570 0.065 0.000 2.208 288 I HA -0.314 3.853 4.170 -0.005 0.000 0.245 288 I C 1.936 178.047 176.117 -0.009 0.000 1.097 288 I CA 1.258 62.572 61.300 0.023 0.000 1.363 288 I CB -0.361 37.645 38.000 0.010 0.000 1.051 288 I HN 0.268 nan 8.210 nan 0.000 0.413 289 D N 0.725 121.125 120.400 0.001 0.000 2.263 289 D HA -0.131 4.506 4.640 -0.005 0.000 0.208 289 D C 1.907 178.183 176.300 -0.040 0.000 0.971 289 D CA 1.031 55.020 54.000 -0.018 0.000 0.867 289 D CB -0.181 40.615 40.800 -0.006 0.000 0.929 289 D HN 0.351 nan 8.370 nan 0.000 0.492 290 R N -0.720 119.763 120.500 -0.030 0.000 2.359 290 R HA 0.317 4.654 4.340 -0.005 0.000 0.231 290 R C 1.017 177.095 176.300 -0.371 0.000 0.913 290 R CA 0.417 56.462 56.100 -0.092 0.000 1.075 290 R CB 0.694 31.029 30.300 0.059 0.000 1.087 290 R HN 0.093 nan 8.270 nan 0.000 0.515 291 G N -0.069 108.542 108.800 -0.315 0.000 2.138 291 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.193 291 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.193 291 G C -0.159 174.468 174.900 -0.454 0.000 0.998 291 G CA -0.535 44.326 45.100 -0.398 0.000 0.668 291 G HN 0.333 nan 8.290 nan 0.000 0.516 292 Y N 0.972 121.260 120.300 -0.019 0.000 2.696 292 Y HA 0.222 4.770 4.550 -0.004 0.000 0.260 292 Y C 2.224 178.105 175.900 -0.031 0.000 1.165 292 Y CA -0.221 57.864 58.100 -0.024 0.000 1.189 292 Y CB 0.195 38.642 38.460 -0.023 0.000 1.180 292 Y HN 0.460 nan 8.280 nan 0.000 0.538 293 K N -0.827 119.610 120.400 0.062 0.000 2.107 293 K HA -0.254 4.064 4.320 -0.005 0.000 0.211 293 K C 0.393 177.004 176.600 0.019 0.000 1.049 293 K CA 2.334 58.636 56.287 0.025 0.000 0.927 293 K CB -0.180 32.315 32.500 -0.008 0.000 0.714 293 K HN 0.137 nan 8.250 nan 0.000 0.452 294 D N 0.583 121.002 120.400 0.031 0.000 2.347 294 D HA -0.032 4.605 4.640 -0.005 0.000 0.215 294 D C 1.275 177.579 176.300 0.007 0.000 0.976 294 D CA 0.639 54.646 54.000 0.013 0.000 0.884 294 D CB 0.124 40.934 40.800 0.015 0.000 0.915 294 D HN 0.340 nan 8.370 nan 0.000 0.526 295 R N 0.053 120.572 120.500 0.032 0.000 2.427 295 R HA 0.293 4.630 4.340 -0.005 0.000 0.262 295 R C 0.262 176.528 176.300 -0.058 0.000 0.943 295 R CA -0.127 55.965 56.100 -0.012 0.000 1.081 295 R CB 0.917 31.216 30.300 -0.001 0.000 1.166 295 R HN 0.153 nan 8.270 nan 0.000 0.534 296 I N 1.663 122.203 120.570 -0.050 0.000 2.392 296 I HA 0.311 4.478 4.170 -0.005 0.000 0.295 296 I C -0.126 175.924 176.117 -0.113 0.000 0.985 296 I CA -0.653 60.604 61.300 -0.072 0.000 1.221 296 I CB 1.512 39.491 38.000 -0.035 0.000 1.366 296 I HN -0.208 nan 8.210 nan 0.000 0.467 297 L N 6.100 127.239 121.223 -0.139 0.000 2.354 297 L HA 0.712 5.050 4.340 -0.005 0.000 0.269 297 L C -0.937 175.879 176.870 -0.090 0.000 1.005 297 L CA -0.993 53.761 54.840 -0.143 0.000 0.819 297 L CB 2.295 44.215 42.059 -0.231 0.000 1.311 297 L HN 0.243 nan 8.230 nan 0.000 0.423 298 V N 1.097 120.973 119.914 -0.064 0.000 2.656 298 V HA 0.726 4.843 4.120 -0.005 0.000 0.307 298 V C -0.357 175.729 176.094 -0.013 0.000 1.051 298 V CA -0.238 62.038 62.300 -0.041 0.000 0.893 298 V CB 1.961 33.760 31.823 -0.041 0.000 0.999 298 V HN 0.859 nan 8.190 nan 0.000 0.426 299 S N 0.866 116.546 115.700 -0.032 0.000 2.757 299 S HA 0.550 5.017 4.470 -0.005 0.000 0.285 299 S C -0.289 174.270 174.600 -0.068 0.000 1.196 299 S CA -0.343 57.867 58.200 0.016 0.000 0.856 299 S CB 1.377 64.657 63.200 0.132 0.000 1.212 299 S HN 0.890 nan 8.310 nan 0.000 0.516 300 H N 0.448 119.589 119.070 0.119 0.000 2.855 300 H HA 0.367 4.921 4.556 -0.005 0.000 0.259 300 H C -0.060 175.349 175.328 0.135 0.000 0.972 300 H CA 0.515 56.643 56.048 0.132 0.000 1.213 300 H CB 0.156 30.022 29.762 0.174 0.000 1.451 300 H HN 0.590 nan 8.280 nan 0.000 0.484 301 D N -0.152 120.422 120.400 0.290 0.000 2.708 301 D HA -0.224 4.413 4.640 -0.005 0.000 0.236 301 D C -0.378 176.131 176.300 0.348 0.000 1.146 301 D CA 0.296 54.475 54.000 0.298 0.000 0.662 301 D CB -0.937 39.854 40.800 -0.015 0.000 1.059 301 D HN 0.503 nan 8.370 nan 0.000 0.428 302 W N -0.518 120.834 121.300 0.087 0.000 2.166 302 W HA 0.520 5.177 4.660 -0.005 0.000 0.364 302 W C -0.133 176.251 176.519 -0.225 0.000 1.344 302 W CA -0.575 56.733 57.345 -0.062 0.000 1.471 302 W CB 0.593 29.917 29.460 -0.227 0.000 1.220 302 W HN 0.021 nan 8.180 nan 0.000 0.666 303 L N 0.178 120.859 121.223 -0.903 0.000 2.720 303 L HA 0.388 4.725 4.340 -0.005 0.000 0.261 303 L C -0.423 175.881 176.870 -0.942 0.000 1.046 303 L CA -0.559 53.819 54.840 -0.771 0.000 0.886 303 L CB 0.682 42.383 42.059 -0.598 0.000 1.493 303 L HN 0.289 nan 8.230 nan 0.000 0.407 304 F N -0.614 119.282 119.950 -0.089 0.000 2.724 304 F HA 0.699 5.224 4.527 -0.004 0.000 0.306 304 F C 1.018 176.818 175.800 -0.001 0.000 1.100 304 F CA -0.236 57.751 58.000 -0.022 0.000 1.255 304 F CB 1.019 40.026 39.000 0.012 0.000 1.072 304 F HN 0.586 nan 8.300 nan 0.000 0.589 305 G N -0.519 108.332 108.800 0.085 0.000 2.718 305 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 -2.169 172.905 174.900 0.291 0.000 1.421 305 G CA -0.405 44.834 45.100 0.232 0.000 0.902 305 G HN -0.185 nan 8.290 nan 0.000 0.501 306 F N 2.225 122.371 119.950 0.327 0.000 3.090 306 F HA 0.399 4.923 4.527 -0.005 0.000 0.381 306 F C 0.945 176.845 175.800 0.167 0.000 1.231 306 F CA -1.591 56.498 58.000 0.147 0.000 1.177 306 F CB 1.560 40.588 39.000 0.047 0.000 1.598 306 F HN 0.462 nan 8.300 nan 0.000 0.589 307 S N 0.162 116.024 115.700 0.270 0.000 2.503 307 S HA -0.006 4.461 4.470 -0.005 0.000 0.215 307 S C 1.300 175.627 174.600 -0.455 0.000 1.003 307 S CA 0.627 58.547 58.200 -0.465 0.000 0.910 307 S CB -0.158 62.319 63.200 -1.206 0.000 0.790 307 S HN 0.452 nan 8.310 nan 0.000 0.514 308 S N 0.017 115.655 115.700 -0.103 0.000 2.743 308 S HA 0.381 4.848 4.470 -0.005 0.000 0.230 308 S C -0.280 174.331 174.600 0.019 0.000 0.950 308 S CA -0.566 57.613 58.200 -0.035 0.000 0.976 308 S CB -0.634 62.654 63.200 0.145 0.000 0.779 308 S HN 0.563 nan 8.310 nan 0.000 0.487 309 Y N 0.554 120.582 120.300 -0.452 0.000 2.974 309 Y HA 0.529 5.075 4.550 -0.006 0.000 0.310 309 Y C -0.381 175.305 175.900 -0.357 0.000 1.551 309 Y CA -1.799 56.005 58.100 -0.493 0.000 1.084 309 Y CB 0.900 38.763 38.460 -0.994 0.000 1.446 309 Y HN 0.124 nan 8.280 nan 0.000 0.472 310 V N 0.737 120.205 119.914 -0.743 0.000 2.872 310 V HA 0.249 4.367 4.120 -0.005 0.000 0.307 310 V C 0.036 175.997 176.094 -0.221 0.000 1.072 310 V CA -0.363 61.663 62.300 -0.457 0.000 1.148 310 V CB -0.130 31.380 31.823 -0.522 0.000 0.954 310 V HN 0.734 nan 8.190 nan 0.000 0.490 311 T N 5.340 119.822 114.554 -0.120 0.000 2.902 311 T HA 0.167 4.515 4.350 -0.005 0.000 0.301 311 T C 0.911 175.558 174.700 -0.090 0.000 1.012 311 T CA 0.919 62.984 62.100 -0.057 0.000 1.151 311 T CB -0.266 68.565 68.868 -0.061 0.000 0.946 311 T HN 1.051 nan 8.240 nan 0.000 0.542 312 N N 0.309 118.960 118.700 -0.081 0.000 2.984 312 N HA -0.170 4.567 4.740 -0.005 0.000 0.227 312 N C 0.891 176.400 175.510 -0.001 0.000 0.903 312 N CA 0.661 53.681 53.050 -0.050 0.000 0.995 312 N CB -1.450 37.003 38.487 -0.056 0.000 1.065 312 N HN 0.605 nan 8.380 nan 0.000 0.585 313 I N 0.981 121.546 120.570 -0.009 0.000 2.300 313 I HA -0.221 3.946 4.170 -0.005 0.000 0.252 313 I C 2.315 178.515 176.117 0.138 0.000 1.119 313 I CA 1.899 63.233 61.300 0.056 0.000 1.384 313 I CB -0.097 37.913 38.000 0.016 0.000 1.062 313 I HN 0.373 nan 8.210 nan 0.000 0.426 314 M N 0.055 119.734 119.600 0.132 0.000 2.229 314 M HA -0.158 4.320 4.480 -0.005 0.000 0.264 314 M C 1.614 177.979 176.300 0.108 0.000 1.063 314 M CA 1.681 57.061 55.300 0.134 0.000 1.114 314 M CB -0.474 32.225 32.600 0.165 0.000 1.387 314 M HN 0.203 nan 8.290 nan 0.000 0.420 315 D N -0.424 120.027 120.400 0.085 0.000 2.084 315 D HA -0.141 4.497 4.640 -0.005 0.000 0.196 315 D C 2.138 178.499 176.300 0.101 0.000 0.985 315 D CA 1.677 55.724 54.000 0.079 0.000 0.826 315 D CB -0.748 40.078 40.800 0.044 0.000 0.978 315 D HN 0.260 nan 8.370 nan 0.000 0.456 316 V N 1.528 121.508 119.914 0.110 0.000 2.222 316 V HA -0.359 3.759 4.120 -0.005 0.000 0.252 316 V C 2.643 178.852 176.094 0.191 0.000 1.060 316 V CA 2.062 64.457 62.300 0.158 0.000 1.027 316 V CB -0.635 31.302 31.823 0.189 0.000 0.644 316 V HN 0.212 nan 8.190 nan 0.000 0.448 317 M N -0.379 119.338 119.600 0.195 0.000 2.108 317 M HA -0.256 4.221 4.480 -0.005 0.000 0.257 317 M C 1.956 178.435 176.300 0.299 0.000 1.071 317 M CA 2.200 57.581 55.300 0.135 0.000 1.093 317 M CB -0.725 31.788 32.600 -0.145 0.000 1.345 317 M HN 0.377 nan 8.290 nan 0.000 0.403 318 D N -0.415 120.131 120.400 0.243 0.000 2.178 318 D HA -0.084 4.553 4.640 -0.005 0.000 0.202 318 D C 2.067 178.453 176.300 0.143 0.000 0.974 318 D CA 1.052 55.196 54.000 0.240 0.000 0.841 318 D CB -0.199 40.712 40.800 0.185 0.000 0.953 318 D HN 0.350 nan 8.370 nan 0.000 0.478 319 R N 0.496 121.064 120.500 0.115 0.000 2.062 319 R HA 0.026 4.363 4.340 -0.005 0.000 0.229 319 R C 2.518 178.854 176.300 0.059 0.000 1.128 319 R CA 0.663 56.810 56.100 0.079 0.000 0.960 319 R CB -0.315 30.029 30.300 0.074 0.000 0.855 319 R HN 0.275 nan 8.270 nan 0.000 0.432 320 I N -0.362 120.244 120.570 0.059 0.000 2.756 320 I HA -0.098 4.069 4.170 -0.005 0.000 0.262 320 I C 0.029 176.098 176.117 -0.081 0.000 1.225 320 I CA 1.430 62.730 61.300 -0.001 0.000 1.472 320 I CB -0.003 37.971 38.000 -0.044 0.000 1.094 320 I HN 0.073 nan 8.210 nan 0.000 0.454 321 N N 1.172 119.829 118.700 -0.071 0.000 2.732 321 N HA 0.304 5.042 4.740 -0.005 0.000 0.235 321 N C -2.222 173.190 175.510 -0.164 0.000 1.466 321 N CA -1.487 51.404 53.050 -0.265 0.000 0.751 321 N CB 0.794 38.822 38.487 -0.765 0.000 1.317 321 N HN -0.099 nan 8.380 nan 0.000 0.525 322 P HA -0.027 nan 4.420 nan 0.000 0.225 322 P C 0.360 177.636 177.300 -0.039 0.000 1.148 322 P CA 0.873 63.970 63.100 -0.006 0.000 0.779 322 P CB 0.353 32.050 31.700 -0.005 0.000 0.780 323 D N -0.775 119.594 120.400 -0.051 0.000 2.371 323 D HA 0.003 4.640 4.640 -0.005 0.000 0.221 323 D C 1.766 178.035 176.300 -0.051 0.000 0.986 323 D CA 1.043 55.067 54.000 0.040 0.000 0.899 323 D CB -0.417 40.449 40.800 0.111 0.000 0.902 323 D HN 0.064 nan 8.370 nan 0.000 0.530 324 G N 1.635 110.238 108.800 -0.329 0.000 2.698 324 G HA2 -0.402 3.555 3.960 -0.005 0.000 0.346 324 G HA3 -0.402 3.555 3.960 -0.005 0.000 0.346 324 G C 0.986 175.413 174.900 -0.788 0.000 1.287 324 G CA 0.798 45.470 45.100 -0.714 0.000 0.990 324 G HN 0.352 nan 8.290 nan 0.000 0.545 325 M N 1.858 121.194 119.600 -0.441 0.000 2.628 325 M HA 0.308 4.785 4.480 -0.005 0.000 0.232 325 M C 2.285 178.371 176.300 -0.357 0.000 1.128 325 M CA 0.871 55.768 55.300 -0.671 0.000 1.040 325 M CB 0.227 32.704 32.600 -0.205 0.000 1.608 325 M HN 0.550 nan 8.290 nan 0.000 0.507 326 A N -0.735 121.975 122.820 -0.183 0.000 2.308 326 A HA 0.066 4.383 4.320 -0.005 0.000 0.217 326 A C 1.574 179.127 177.584 -0.053 0.000 1.216 326 A CA -0.226 51.700 52.037 -0.184 0.000 0.864 326 A CB -0.595 18.095 19.000 -0.515 0.000 0.902 326 A HN 0.514 nan 8.150 nan 0.000 0.499 327 F N 0.126 120.036 119.950 -0.066 0.000 2.171 327 F HA -0.165 4.360 4.527 -0.004 0.000 0.300 327 F C 2.000 177.740 175.800 -0.100 0.000 1.090 327 F CA 2.020 59.950 58.000 -0.116 0.000 1.293 327 F CB -0.016 38.863 39.000 -0.201 0.000 1.013 327 F HN 0.072 nan 8.300 nan 0.000 0.486 328 V N 2.248 122.248 119.914 0.143 0.000 2.244 328 V HA -0.192 3.925 4.120 -0.005 0.000 0.244 328 V C -0.343 175.695 176.094 -0.093 0.000 1.042 328 V CA 2.415 64.646 62.300 -0.115 0.000 1.006 328 V CB -1.762 29.980 31.823 -0.135 0.000 0.641 328 V HN 0.236 nan 8.190 nan 0.000 0.446 329 P HA -0.150 nan 4.420 nan 0.000 0.216 329 P C 1.832 179.052 177.300 -0.134 0.000 1.150 329 P CA 1.639 64.712 63.100 -0.044 0.000 0.837 329 P CB 0.009 31.545 31.700 -0.274 0.000 0.786 330 L N -1.809 119.269 121.223 -0.242 0.000 2.162 330 L HA 0.006 4.343 4.340 -0.005 0.000 0.205 330 L C 2.855 179.527 176.870 -0.330 0.000 1.086 330 L CA 1.086 55.775 54.840 -0.253 0.000 0.778 330 L CB -0.359 41.555 42.059 -0.241 0.000 0.928 330 L HN -0.094 nan 8.230 nan 0.000 0.446 331 R N -1.012 119.119 120.500 -0.615 0.000 2.144 331 R HA 0.129 4.466 4.340 -0.005 0.000 0.195 331 R C 2.125 178.095 176.300 -0.549 0.000 1.077 331 R CA 0.603 56.204 56.100 -0.830 0.000 1.120 331 R CB -0.521 28.624 30.300 -1.924 0.000 1.060 331 R HN 0.051 nan 8.270 nan 0.000 0.520 332 V N 2.505 122.073 119.914 -0.577 0.000 2.307 332 V HA -0.178 3.940 4.120 -0.005 0.000 0.245 332 V C 2.468 178.631 176.094 0.115 0.000 1.045 332 V CA 1.425 63.667 62.300 -0.097 0.000 1.024 332 V CB -0.393 31.388 31.823 -0.070 0.000 0.651 332 V HN 0.111 nan 8.190 nan 0.000 0.449 333 I N 0.659 121.253 120.570 0.040 0.000 2.113 333 I HA -0.104 4.063 4.170 -0.005 0.000 0.238 333 I C 0.185 176.359 176.117 0.095 0.000 1.070 333 I CA 1.746 63.095 61.300 0.082 0.000 1.332 333 I CB -2.837 35.215 38.000 0.087 0.000 1.044 333 I HN 0.333 nan 8.210 nan 0.000 0.402 334 P HA -0.228 nan 4.420 nan 0.000 0.218 334 P C 1.996 179.386 177.300 0.149 0.000 1.148 334 P CA 1.566 64.715 63.100 0.081 0.000 0.822 334 P CB -0.353 31.378 31.700 0.051 0.000 0.784 335 F N 0.582 120.576 119.950 0.072 0.000 2.186 335 F HA -0.103 4.422 4.527 -0.005 0.000 0.299 335 F C 2.118 177.966 175.800 0.080 0.000 1.090 335 F CA 1.246 59.323 58.000 0.129 0.000 1.307 335 F CB -0.751 38.430 39.000 0.302 0.000 1.019 335 F HN -0.289 nan 8.300 nan 0.000 0.489 336 L N -0.120 121.200 121.223 0.162 0.000 2.141 336 L HA -0.135 4.202 4.340 -0.005 0.000 0.209 336 L C 2.645 179.480 176.870 -0.059 0.000 1.094 336 L CA 0.983 55.830 54.840 0.010 0.000 0.763 336 L CB -0.613 41.503 42.059 0.094 0.000 0.908 336 L HN 0.057 nan 8.230 nan 0.000 0.437 337 R N 0.262 120.751 120.500 -0.018 0.000 2.066 337 R HA -0.157 4.181 4.340 -0.005 0.000 0.232 337 R C 2.094 178.358 176.300 -0.060 0.000 1.131 337 R CA 1.419 57.503 56.100 -0.026 0.000 0.955 337 R CB -0.223 30.076 30.300 -0.002 0.000 0.851 337 R HN 0.433 nan 8.270 nan 0.000 0.432 338 E N 0.494 120.646 120.200 -0.080 0.000 2.208 338 E HA -0.100 4.247 4.350 -0.005 0.000 0.193 338 E C 1.193 177.692 176.600 -0.170 0.000 0.988 338 E CA 0.749 57.086 56.400 -0.105 0.000 0.828 338 E CB 0.179 29.828 29.700 -0.086 0.000 0.763 338 E HN 0.182 nan 8.360 nan 0.000 0.478 339 K N -0.179 120.061 120.400 -0.266 0.000 2.522 339 K HA 0.060 4.378 4.320 -0.005 0.000 0.194 339 K C 0.747 177.260 176.600 -0.144 0.000 1.026 339 K CA 0.563 56.697 56.287 -0.254 0.000 1.119 339 K CB 0.610 32.876 32.500 -0.389 0.000 0.856 339 K HN 0.248 nan 8.250 nan 0.000 0.513 340 G N 1.040 109.776 108.800 -0.106 0.000 2.157 340 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.248 340 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.248 340 G C 0.208 175.074 174.900 -0.055 0.000 0.979 340 G CA -0.113 44.945 45.100 -0.069 0.000 0.650 340 G HN 0.151 nan 8.290 nan 0.000 0.529 341 V N 2.904 122.784 119.914 -0.057 0.000 2.479 341 V HA 0.341 4.459 4.120 -0.005 0.000 0.281 341 V C -1.011 175.064 176.094 -0.031 0.000 1.031 341 V CA -0.747 61.530 62.300 -0.038 0.000 1.038 341 V CB 0.930 32.736 31.823 -0.028 0.000 0.981 341 V HN 0.250 nan 8.190 nan 0.000 0.478 342 P HA 0.256 nan 4.420 nan 0.000 0.274 342 P C -2.269 175.017 177.300 -0.022 0.000 1.231 342 P CA -1.882 61.203 63.100 -0.025 0.000 0.790 342 P CB 0.302 31.987 31.700 -0.024 0.000 0.951 343 P HA -0.148 nan 4.420 nan 0.000 0.217 343 P C 1.081 178.368 177.300 -0.023 0.000 1.150 343 P CA 1.517 64.607 63.100 -0.016 0.000 0.832 343 P CB -0.018 31.676 31.700 -0.010 0.000 0.787 344 E N -0.754 119.433 120.200 -0.022 0.000 2.085 344 E HA -0.141 4.206 4.350 -0.005 0.000 0.194 344 E C 1.962 178.542 176.600 -0.034 0.000 0.994 344 E CA 1.677 58.062 56.400 -0.026 0.000 0.801 344 E CB -1.695 27.992 29.700 -0.022 0.000 0.743 344 E HN 0.217 nan 8.360 nan 0.000 0.453 345 T N 0.924 115.459 114.554 -0.033 0.000 2.720 345 T HA -0.098 4.250 4.350 -0.005 0.000 0.268 345 T C 1.797 176.468 174.700 -0.048 0.000 1.037 345 T CA 1.007 63.086 62.100 -0.036 0.000 1.144 345 T CB -0.213 68.637 68.868 -0.031 0.000 0.864 345 T HN 0.077 nan 8.240 nan 0.000 0.444 346 L N 0.503 121.696 121.223 -0.050 0.000 2.179 346 L HA 0.091 4.428 4.340 -0.005 0.000 0.208 346 L C 3.020 179.817 176.870 -0.122 0.000 1.096 346 L CA 0.714 55.511 54.840 -0.073 0.000 0.779 346 L CB -0.632 41.397 42.059 -0.050 0.000 0.922 346 L HN 0.215 nan 8.230 nan 0.000 0.443 347 A N 0.682 123.446 122.820 -0.094 0.000 1.908 347 A HA -0.166 4.151 4.320 -0.005 0.000 0.218 347 A C 2.401 179.920 177.584 -0.108 0.000 1.181 347 A CA 1.898 53.873 52.037 -0.104 0.000 0.627 347 A CB -1.291 17.675 19.000 -0.056 0.000 0.818 347 A HN 0.427 nan 8.150 nan 0.000 0.445 348 G N -0.890 107.863 108.800 -0.079 0.000 2.432 348 G HA2 -0.063 3.894 3.960 -0.005 0.000 0.219 348 G HA3 -0.063 3.894 3.960 -0.005 0.000 0.219 348 G C 1.454 176.302 174.900 -0.086 0.000 1.135 348 G CA 1.193 46.253 45.100 -0.067 0.000 0.767 348 G HN 0.337 nan 8.290 nan 0.000 0.550 349 V N 1.416 121.266 119.914 -0.107 0.000 2.453 349 V HA -0.109 4.008 4.120 -0.005 0.000 0.247 349 V C 3.108 179.092 176.094 -0.184 0.000 1.048 349 V CA 2.311 64.538 62.300 -0.122 0.000 1.049 349 V CB -0.478 31.283 31.823 -0.103 0.000 0.672 349 V HN 0.624 nan 8.190 nan 0.000 0.457 350 T N -3.974 110.406 114.554 -0.290 0.000 3.037 350 T HA 0.148 4.495 4.350 -0.005 0.000 0.251 350 T C 1.340 175.831 174.700 -0.348 0.000 1.079 350 T CA 0.861 62.664 62.100 -0.495 0.000 1.067 350 T CB 0.784 68.995 68.868 -1.095 0.000 0.948 350 T HN 0.222 nan 8.240 nan 0.000 0.496 351 V N 0.553 120.345 119.914 -0.203 0.000 3.054 351 V HA 0.467 4.584 4.120 -0.005 0.000 0.227 351 V C 2.899 178.966 176.094 -0.045 0.000 1.252 351 V CA 0.529 62.774 62.300 -0.091 0.000 1.279 351 V CB -0.661 31.124 31.823 -0.064 0.000 1.118 351 V HN 0.443 nan 8.190 nan 0.000 0.504 352 A N 0.808 123.597 122.820 -0.051 0.000 1.898 352 A HA -0.153 4.164 4.320 -0.005 0.000 0.216 352 A C 1.934 179.510 177.584 -0.013 0.000 1.181 352 A CA 2.052 54.074 52.037 -0.026 0.000 0.620 352 A CB -0.612 18.370 19.000 -0.029 0.000 0.819 352 A HN 0.570 nan 8.150 nan 0.000 0.442 353 N N 0.092 118.773 118.700 -0.031 0.000 2.106 353 N HA -0.063 4.674 4.740 -0.005 0.000 0.188 353 N C -0.825 174.697 175.510 0.021 0.000 1.029 353 N CA 1.564 54.601 53.050 -0.022 0.000 0.848 353 N CB -1.705 36.743 38.487 -0.064 0.000 1.007 353 N HN 0.272 nan 8.380 nan 0.000 0.423 354 P HA -0.094 nan 4.420 nan 0.000 0.216 354 P C 1.007 178.379 177.300 0.120 0.000 1.150 354 P CA 1.649 64.801 63.100 0.087 0.000 0.843 354 P CB -0.043 31.689 31.700 0.053 0.000 0.787 355 A N -0.549 122.308 122.820 0.061 0.000 1.897 355 A HA -0.158 4.159 4.320 -0.005 0.000 0.215 355 A C 2.360 179.973 177.584 0.048 0.000 1.181 355 A CA 1.258 53.321 52.037 0.042 0.000 0.620 355 A CB -1.047 17.963 19.000 0.016 0.000 0.821 355 A HN -0.003 nan 8.150 nan 0.000 0.443 356 R N -2.025 118.510 120.500 0.059 0.000 2.096 356 R HA -0.134 4.203 4.340 -0.005 0.000 0.235 356 R C 1.950 178.315 176.300 0.109 0.000 1.127 356 R CA 1.727 57.864 56.100 0.061 0.000 0.968 356 R CB -0.376 29.955 30.300 0.052 0.000 0.861 356 R HN 0.592 nan 8.270 nan 0.000 0.440 357 F N 0.852 120.781 119.950 -0.036 0.000 2.128 357 F HA -0.068 4.456 4.527 -0.005 0.000 0.295 357 F C 1.742 177.517 175.800 -0.042 0.000 1.100 357 F CA 1.307 59.283 58.000 -0.039 0.000 1.260 357 F CB -0.179 38.802 39.000 -0.032 0.000 1.009 357 F HN -0.097 nan 8.300 nan 0.000 0.476 358 L N -0.661 120.549 121.223 -0.021 0.000 2.291 358 L HA -0.028 4.309 4.340 -0.005 0.000 0.214 358 L C 1.217 178.003 176.870 -0.140 0.000 1.120 358 L CA 0.300 55.045 54.840 -0.158 0.000 0.799 358 L CB -0.701 41.337 42.059 -0.036 0.000 0.925 358 L HN -0.037 nan 8.230 nan 0.000 0.446 359 S N 0.774 116.425 115.700 -0.082 0.000 2.481 359 S HA 0.138 4.605 4.470 -0.005 0.000 0.282 359 S C -2.156 172.387 174.600 -0.096 0.000 1.243 359 S CA -1.321 56.836 58.200 -0.072 0.000 1.078 359 S CB 0.355 63.531 63.200 -0.040 0.000 0.916 359 S HN -0.076 nan 8.310 nan 0.000 0.495 360 P HA 0.146 nan 4.420 nan 0.000 0.262 360 P C -0.534 176.720 177.300 -0.077 0.000 1.199 360 P CA 0.159 63.200 63.100 -0.098 0.000 0.763 360 P CB 0.628 32.280 31.700 -0.080 0.000 0.790 361 T N 0.000 114.504 114.554 -0.083 0.000 3.816 361 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 361 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 361 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 361 T HN 0.000 nan 8.240 nan 0.000 0.658