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 2fvg_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXYLKELSXX PGVSGDEGKV RDFIKSKIEG LVDNLYTDVL GNLIALKRGR DATA SEQUENCE DSSKKLLVSA HXDEVGFVVS KIEKDGKVSF LPVGGVDPRI LPGKVVQVKN DATA SEQUENCE LKGVIGYRPX XXXXXXXXXX PRFENLRIDF GFSSADEAKK YVSIGDYVSF DATA SEQUENCE VSDYIEKNGR AVGKAFDDRA GCSVLIDVLE SGVSPAYDTY FVFTVQEEXX DATA SEQUENCE XXXSAVVVEQ LKPTCAIVVE TTTAGDNPEL EERKWATHLG DGPAITFYHR DATA SEQUENCE GYVIPKEIFQ TIVDTAKNND IPFQXKRRTX XXXXXXXXXX XXYGVPAGVI DATA SEQUENCE STPARYIHSP NSIIDLNDYE NTKKLIKVLV EEGKIVEVVS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.603 174.900 -0.495 0.000 0.946 0 G CA 0.000 44.935 45.100 -0.275 0.000 0.502 3 L N 1.562 122.746 121.223 -0.065 0.000 2.042 3 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 3 L C 2.380 178.998 176.870 -0.421 0.000 1.076 3 L CA 2.292 57.038 54.840 -0.158 0.000 0.749 3 L CB -0.334 41.587 42.059 -0.229 0.000 0.893 3 L HN 0.331 nan 8.230 nan 0.000 0.432 4 K N -0.657 119.301 120.400 -0.737 0.000 2.032 4 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 4 K C 1.884 178.263 176.600 -0.368 0.000 1.048 4 K CA 2.025 57.757 56.287 -0.926 0.000 0.927 4 K CB -0.058 32.101 32.500 -0.568 0.000 0.712 4 K HN 0.352 nan 8.250 nan 0.000 0.441 5 E N 0.867 120.932 120.200 -0.226 0.000 2.072 5 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 5 E C 2.003 178.383 176.600 -0.367 0.000 0.985 5 E CA 1.048 57.269 56.400 -0.299 0.000 0.801 5 E CB -0.121 29.321 29.700 -0.430 0.000 0.750 5 E HN 0.256 nan 8.360 nan 0.000 0.452 6 L N 0.615 121.683 121.223 -0.258 0.000 2.012 6 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 6 L C 1.788 178.628 176.870 -0.050 0.000 1.073 6 L CA 0.662 55.420 54.840 -0.138 0.000 0.748 6 L CB -0.525 41.564 42.059 0.050 0.000 0.891 6 L HN 0.082 nan 8.230 nan 0.000 0.431 11 G N 0.409 109.216 108.800 0.013 0.000 4.574 11 G HA2 0.422 4.382 3.960 -0.000 0.000 0.236 11 G HA3 0.422 4.382 3.960 -0.000 0.000 0.236 11 G C -0.607 174.281 174.900 -0.020 0.000 1.733 11 G CA -0.362 44.731 45.100 -0.012 0.000 0.605 11 G HN 0.437 nan 8.290 nan 0.000 0.352 12 V N 0.943 120.832 119.914 -0.042 0.000 2.963 12 V HA 0.233 4.353 4.120 -0.000 0.000 0.306 12 V C 1.266 177.285 176.094 -0.124 0.000 1.077 12 V CA -0.004 62.275 62.300 -0.035 0.000 1.124 12 V CB 1.461 33.319 31.823 0.058 0.000 0.987 12 V HN 0.569 nan 8.190 nan 0.000 0.487 13 S N 2.841 118.508 115.700 -0.054 0.000 2.575 13 S HA 0.323 4.793 4.470 -0.000 0.000 0.295 13 S C 1.238 175.753 174.600 -0.142 0.000 1.267 13 S CA 0.626 58.791 58.200 -0.058 0.000 1.074 13 S CB 0.063 63.262 63.200 -0.002 0.000 0.829 13 S HN 1.558 nan 8.310 nan 0.000 0.497 14 G N 2.882 111.582 108.800 -0.168 0.000 2.213 14 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.236 14 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.236 14 G C -0.016 174.610 174.900 -0.456 0.000 0.991 14 G CA 0.205 45.176 45.100 -0.215 0.000 0.629 14 G HN 0.707 nan 8.290 nan 0.000 0.517 15 D N 0.222 120.284 120.400 -0.564 0.000 2.952 15 D HA 0.470 5.110 4.640 -0.000 0.000 0.373 15 D C 0.980 177.140 176.300 -0.234 0.000 1.360 15 D CA -0.221 53.469 54.000 -0.516 0.000 0.788 15 D CB 0.160 40.390 40.800 -0.949 0.000 1.192 15 D HN 0.241 nan 8.370 nan 0.000 0.462 16 E N -0.916 119.203 120.200 -0.134 0.000 2.445 16 E HA 0.216 4.566 4.350 -0.000 0.000 0.189 16 E C 2.061 178.647 176.600 -0.023 0.000 1.069 16 E CA 0.183 56.552 56.400 -0.052 0.000 0.871 16 E CB 0.289 29.984 29.700 -0.007 0.000 0.991 16 E HN 0.398 nan 8.360 nan 0.000 0.481 17 G N 1.099 109.880 108.800 -0.032 0.000 2.446 17 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.217 17 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.217 17 G C 1.742 176.645 174.900 0.005 0.000 1.168 17 G CA 0.735 45.830 45.100 -0.009 0.000 0.771 17 G HN 0.199 nan 8.290 nan 0.000 0.551 18 K N -0.233 120.171 120.400 0.005 0.000 2.057 18 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 18 K C 2.798 179.422 176.600 0.041 0.000 1.049 18 K CA 0.996 57.295 56.287 0.021 0.000 0.931 18 K CB -0.863 31.644 32.500 0.010 0.000 0.714 18 K HN 0.277 nan 8.250 nan 0.000 0.440 19 V N 0.956 120.885 119.914 0.024 0.000 2.295 19 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 19 V C 2.597 178.725 176.094 0.056 0.000 1.049 19 V CA 2.170 64.496 62.300 0.043 0.000 1.024 19 V CB -0.618 31.227 31.823 0.035 0.000 0.648 19 V HN 0.406 nan 8.190 nan 0.000 0.447 20 R N 0.069 120.583 120.500 0.023 0.000 2.073 20 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 20 R C 2.057 178.339 176.300 -0.032 0.000 1.134 20 R CA 2.121 58.214 56.100 -0.012 0.000 0.952 20 R CB -0.383 29.919 30.300 0.003 0.000 0.850 20 R HN 0.504 nan 8.270 nan 0.000 0.433 21 D N -0.144 120.257 120.400 0.001 0.000 2.144 21 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 21 D C 1.539 177.824 176.300 -0.026 0.000 0.984 21 D CA 1.070 55.063 54.000 -0.011 0.000 0.834 21 D CB -0.327 40.480 40.800 0.012 0.000 0.955 21 D HN 0.208 nan 8.370 nan 0.000 0.465 22 F N 1.338 121.216 119.950 -0.121 0.000 2.075 22 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 22 F C 2.232 177.895 175.800 -0.227 0.000 1.113 22 F CA 1.184 59.089 58.000 -0.158 0.000 1.218 22 F CB -0.315 38.605 39.000 -0.133 0.000 0.984 22 F HN -0.149 nan 8.300 nan 0.000 0.472 23 I N 0.401 120.880 120.570 -0.151 0.000 2.151 23 I HA -0.372 3.798 4.170 -0.000 0.000 0.243 23 I C 2.560 178.427 176.117 -0.417 0.000 1.080 23 I CA 1.813 62.893 61.300 -0.367 0.000 1.339 23 I CB -0.666 37.039 38.000 -0.493 0.000 1.039 23 I HN 0.166 nan 8.210 nan 0.000 0.409 24 K N 1.078 121.298 120.400 -0.301 0.000 2.020 24 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 24 K C 2.328 178.781 176.600 -0.246 0.000 1.050 24 K CA 2.295 58.446 56.287 -0.226 0.000 0.929 24 K CB -0.148 32.268 32.500 -0.139 0.000 0.714 24 K HN 0.420 nan 8.250 nan 0.000 0.443 25 S N 0.327 115.849 115.700 -0.297 0.000 2.419 25 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 25 S C 1.617 175.991 174.600 -0.377 0.000 1.016 25 S CA 0.911 58.925 58.200 -0.310 0.000 0.974 25 S CB -0.106 62.898 63.200 -0.327 0.000 0.786 25 S HN 0.210 nan 8.310 nan 0.000 0.492 26 K N 1.551 121.641 120.400 -0.516 0.000 2.262 26 K HA 0.286 4.606 4.320 -0.000 0.000 0.200 26 K C 2.022 178.458 176.600 -0.274 0.000 1.049 26 K CA 1.023 57.018 56.287 -0.488 0.000 0.979 26 K CB -0.390 31.653 32.500 -0.761 0.000 0.773 26 K HN 0.800 nan 8.250 nan 0.000 0.474 27 I N -2.988 117.432 120.570 -0.249 0.000 4.070 27 I HA 0.176 4.346 4.170 -0.000 0.000 0.328 27 I C 1.375 177.422 176.117 -0.117 0.000 1.298 27 I CA 0.020 61.221 61.300 -0.164 0.000 1.173 27 I CB 0.099 38.002 38.000 -0.162 0.000 1.051 27 I HN -0.149 nan 8.210 nan 0.000 0.409 28 E N 2.495 122.623 120.200 -0.120 0.000 2.086 28 E HA -0.213 4.137 4.350 -0.000 0.000 0.205 28 E C 1.987 178.554 176.600 -0.055 0.000 1.027 28 E CA 1.864 58.218 56.400 -0.077 0.000 0.830 28 E CB -0.289 29.364 29.700 -0.079 0.000 0.751 28 E HN 0.711 nan 8.360 nan 0.000 0.456 29 G N -0.543 108.220 108.800 -0.063 0.000 3.181 29 G HA2 0.089 4.049 3.960 -0.000 0.000 0.219 29 G HA3 0.089 4.049 3.960 -0.000 0.000 0.219 29 G C 1.030 175.903 174.900 -0.045 0.000 1.182 29 G CA -0.137 44.935 45.100 -0.046 0.000 0.791 29 G HN 0.067 nan 8.290 nan 0.000 0.537 30 L N 0.090 121.281 121.223 -0.054 0.000 2.672 30 L HA 0.248 4.588 4.340 -0.000 0.000 0.236 30 L C 0.718 177.556 176.870 -0.053 0.000 1.092 30 L CA -0.050 54.755 54.840 -0.058 0.000 0.887 30 L CB 0.607 42.618 42.059 -0.080 0.000 1.168 30 L HN 0.141 nan 8.230 nan 0.000 0.502 31 V N -5.086 114.805 119.914 -0.037 0.000 3.096 31 V HA 0.449 4.569 4.120 -0.000 0.000 0.319 31 V C 0.231 176.326 176.094 0.001 0.000 1.103 31 V CA -0.720 61.573 62.300 -0.013 0.000 1.016 31 V CB 1.891 33.720 31.823 0.011 0.000 1.090 31 V HN -0.054 nan 8.190 nan 0.000 0.449 32 D N 0.790 121.195 120.400 0.009 0.000 2.240 32 D HA 0.120 4.760 4.640 -0.000 0.000 0.206 32 D C 0.211 176.531 176.300 0.033 0.000 0.963 32 D CA 1.321 55.327 54.000 0.010 0.000 0.863 32 D CB 0.293 41.091 40.800 -0.003 0.000 0.973 32 D HN 0.658 nan 8.370 nan 0.000 0.501 33 N N -0.450 118.285 118.700 0.058 0.000 2.331 33 N HA 0.432 5.172 4.740 -0.000 0.000 0.280 33 N C -2.202 173.395 175.510 0.146 0.000 1.155 33 N CA -0.672 52.446 53.050 0.112 0.000 0.822 33 N CB 2.046 40.624 38.487 0.152 0.000 1.619 33 N HN -0.127 nan 8.380 nan 0.000 0.476 34 L N 3.429 124.757 121.223 0.175 0.000 2.516 34 L HA 0.637 4.977 4.340 -0.000 0.000 0.267 34 L C -1.931 175.070 176.870 0.219 0.000 0.957 34 L CA -0.510 54.415 54.840 0.141 0.000 0.860 34 L CB 1.008 43.104 42.059 0.062 0.000 1.265 34 L HN 0.659 nan 8.230 nan 0.000 0.403 35 Y N 0.565 120.915 120.300 0.083 0.000 2.625 35 Y HA 0.810 5.360 4.550 0.000 0.000 0.338 35 Y C -1.080 174.864 175.900 0.073 0.000 1.123 35 Y CA -1.069 57.070 58.100 0.065 0.000 1.046 35 Y CB 1.368 39.865 38.460 0.061 0.000 1.299 35 Y HN 0.390 nan 8.280 nan 0.000 0.464 36 T N 3.447 118.107 114.554 0.175 0.000 2.749 36 T HA 0.259 4.609 4.350 -0.000 0.000 0.287 36 T C -0.515 174.321 174.700 0.227 0.000 0.970 36 T CA -0.556 61.601 62.100 0.096 0.000 0.980 36 T CB 0.241 69.158 68.868 0.082 0.000 0.924 36 T HN 0.750 nan 8.240 nan 0.000 0.456 37 D N 2.231 122.729 120.400 0.162 0.000 2.380 37 D HA -0.001 4.639 4.640 -0.000 0.000 0.254 37 D C 1.579 177.964 176.300 0.143 0.000 1.288 37 D CA -0.715 53.429 54.000 0.240 0.000 1.008 37 D CB 0.100 41.016 40.800 0.194 0.000 1.099 37 D HN 0.200 nan 8.370 nan 0.000 0.537 38 V N -0.548 119.435 119.914 0.115 0.000 2.759 38 V HA -0.130 3.990 4.120 -0.000 0.000 0.256 38 V C 1.853 177.983 176.094 0.061 0.000 1.080 38 V CA 1.380 63.725 62.300 0.076 0.000 1.101 38 V CB -0.659 31.199 31.823 0.059 0.000 0.698 38 V HN 0.495 nan 8.190 nan 0.000 0.477 39 L N -0.028 121.232 121.223 0.062 0.000 2.446 39 L HA 0.414 4.754 4.340 -0.000 0.000 0.219 39 L C 1.808 178.706 176.870 0.047 0.000 1.116 39 L CA 0.959 55.828 54.840 0.050 0.000 0.844 39 L CB -0.123 41.966 42.059 0.049 0.000 0.970 39 L HN 0.472 nan 8.230 nan 0.000 0.457 40 G N -1.025 107.808 108.800 0.055 0.000 2.205 40 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.180 40 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.180 40 G C -0.044 174.889 174.900 0.055 0.000 1.004 40 G CA -0.661 44.468 45.100 0.049 0.000 0.670 40 G HN 0.214 nan 8.290 nan 0.000 0.496 41 N N 0.441 119.178 118.700 0.061 0.000 2.492 41 N HA 0.358 5.098 4.740 -0.000 0.000 0.260 41 N C -0.225 175.309 175.510 0.040 0.000 1.215 41 N CA 0.028 53.120 53.050 0.070 0.000 0.923 41 N CB 1.726 40.250 38.487 0.061 0.000 1.092 41 N HN 0.327 nan 8.380 nan 0.000 0.448 42 L N 3.593 124.872 121.223 0.094 0.000 2.264 42 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 42 L C -0.633 176.289 176.870 0.087 0.000 1.044 42 L CA -0.158 54.724 54.840 0.070 0.000 0.807 42 L CB 0.353 42.475 42.059 0.106 0.000 1.192 42 L HN 0.408 nan 8.230 nan 0.000 0.425 43 I N 5.657 126.136 120.570 -0.151 0.000 2.382 43 I HA 0.590 4.760 4.170 -0.000 0.000 0.286 43 I C -0.191 175.896 176.117 -0.050 0.000 1.002 43 I CA -0.600 60.597 61.300 -0.171 0.000 1.135 43 I CB 1.596 39.256 38.000 -0.567 0.000 1.288 43 I HN 0.748 nan 8.210 nan 0.000 0.448 44 A N 6.914 129.841 122.820 0.179 0.000 2.330 44 A HA 0.791 5.111 4.320 -0.000 0.000 0.327 44 A C -1.166 176.547 177.584 0.214 0.000 1.155 44 A CA -0.496 51.663 52.037 0.204 0.000 0.803 44 A CB 1.545 20.712 19.000 0.278 0.000 1.208 44 A HN 0.605 nan 8.150 nan 0.000 0.477 45 L N 1.648 122.933 121.223 0.103 0.000 2.322 45 L HA 0.788 5.128 4.340 -0.000 0.000 0.281 45 L C -0.441 176.409 176.870 -0.033 0.000 1.014 45 L CA -0.452 54.323 54.840 -0.109 0.000 0.815 45 L CB 1.577 43.507 42.059 -0.216 0.000 1.247 45 L HN 0.552 nan 8.230 nan 0.000 0.421 46 K N 4.470 124.855 120.400 -0.025 0.000 2.521 46 K HA 0.482 4.802 4.320 -0.000 0.000 0.248 46 K C -0.597 175.973 176.600 -0.050 0.000 0.978 46 K CA -0.326 55.979 56.287 0.029 0.000 0.947 46 K CB 0.635 33.247 32.500 0.187 0.000 1.165 46 K HN 0.619 nan 8.250 nan 0.000 0.445 47 R N 1.752 122.213 120.500 -0.065 0.000 2.679 47 R HA 0.276 4.616 4.340 -0.000 0.000 0.268 47 R C 0.566 176.839 176.300 -0.044 0.000 1.044 47 R CA 0.288 56.348 56.100 -0.067 0.000 1.105 47 R CB 0.729 31.001 30.300 -0.047 0.000 0.989 47 R HN 0.764 nan 8.270 nan 0.000 0.447 48 G N 0.456 109.227 108.800 -0.047 0.000 2.887 48 G HA2 0.196 4.156 3.960 -0.000 0.000 0.277 48 G HA3 0.196 4.156 3.960 -0.000 0.000 0.277 48 G C 0.311 175.160 174.900 -0.086 0.000 1.346 48 G CA -0.648 44.413 45.100 -0.066 0.000 1.058 48 G HN 0.529 nan 8.290 nan 0.000 0.535 49 R N -1.003 119.415 120.500 -0.137 0.000 2.115 49 R HA 0.010 4.350 4.340 -0.000 0.000 0.230 49 R C -0.114 176.109 176.300 -0.128 0.000 1.111 49 R CA 0.993 57.014 56.100 -0.130 0.000 0.976 49 R CB 0.165 30.371 30.300 -0.157 0.000 0.870 49 R HN 0.409 nan 8.270 nan 0.000 0.445 50 D N -0.594 119.693 120.400 -0.187 0.000 2.471 50 D HA 0.139 4.779 4.640 -0.000 0.000 0.245 50 D C -0.529 175.804 176.300 0.055 0.000 1.116 50 D CA -0.182 53.762 54.000 -0.095 0.000 0.853 50 D CB 1.734 42.408 40.800 -0.210 0.000 1.123 50 D HN -0.201 nan 8.370 nan 0.000 0.540 51 S N 1.180 116.917 115.700 0.062 0.000 2.634 51 S HA -0.040 4.430 4.470 -0.000 0.000 0.221 51 S C 1.729 176.392 174.600 0.105 0.000 0.952 51 S CA 0.103 58.354 58.200 0.084 0.000 0.930 51 S CB 0.096 63.323 63.200 0.046 0.000 0.780 51 S HN 0.576 nan 8.310 nan 0.000 0.498 52 S N 0.936 116.716 115.700 0.133 0.000 2.489 52 S HA 0.195 4.665 4.470 -0.000 0.000 0.228 52 S C 0.466 175.105 174.600 0.065 0.000 0.995 52 S CA 0.122 58.378 58.200 0.093 0.000 0.934 52 S CB 0.122 63.377 63.200 0.091 0.000 0.771 52 S HN 0.306 nan 8.310 nan 0.000 0.522 53 K N 0.163 120.618 120.400 0.092 0.000 2.482 53 K HA 0.612 4.932 4.320 -0.000 0.000 0.257 53 K C -1.474 175.143 176.600 0.029 0.000 0.969 53 K CA -0.759 55.500 56.287 -0.045 0.000 0.842 53 K CB 1.973 34.270 32.500 -0.337 0.000 1.359 53 K HN -0.030 nan 8.250 nan 0.000 0.441 54 K N 1.385 121.778 120.400 -0.011 0.000 2.378 54 K HA 0.431 4.751 4.320 -0.000 0.000 0.252 54 K C -1.522 175.070 176.600 -0.014 0.000 0.931 54 K CA -0.874 55.456 56.287 0.071 0.000 0.794 54 K CB 1.762 34.363 32.500 0.168 0.000 1.181 54 K HN 0.264 nan 8.250 nan 0.000 0.425 55 L N 3.696 124.917 121.223 -0.003 0.000 2.317 55 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 55 L C -1.562 175.243 176.870 -0.109 0.000 1.024 55 L CA -0.801 53.984 54.840 -0.092 0.000 0.810 55 L CB 1.258 43.255 42.059 -0.103 0.000 1.240 55 L HN 0.578 nan 8.230 nan 0.000 0.427 56 L N 6.092 127.201 121.223 -0.189 0.000 2.313 56 L HA 0.721 5.061 4.340 -0.000 0.000 0.283 56 L C -1.309 175.374 176.870 -0.312 0.000 1.013 56 L CA -0.233 54.463 54.840 -0.240 0.000 0.816 56 L CB 1.762 43.627 42.059 -0.324 0.000 1.236 56 L HN 0.409 nan 8.230 nan 0.000 0.419 57 V N 4.446 124.133 119.914 -0.377 0.000 2.444 57 V HA 0.738 4.858 4.120 -0.000 0.000 0.294 57 V C -0.240 175.671 176.094 -0.306 0.000 1.022 57 V CA -0.191 61.890 62.300 -0.365 0.000 0.850 57 V CB 1.527 33.049 31.823 -0.502 0.000 0.992 57 V HN 0.942 nan 8.190 nan 0.000 0.426 58 S N 3.630 119.186 115.700 -0.240 0.000 2.599 58 S HA 0.996 5.466 4.470 -0.000 0.000 0.294 58 S C -0.571 173.858 174.600 -0.284 0.000 1.094 58 S CA -0.333 57.726 58.200 -0.235 0.000 0.931 58 S CB 2.502 65.662 63.200 -0.067 0.000 1.093 58 S HN 1.442 nan 8.310 nan 0.000 0.488 59 A N 1.444 124.061 122.820 -0.339 0.000 2.539 59 A HA 0.797 5.117 4.320 -0.000 0.000 0.296 59 A C -0.830 176.609 177.584 -0.242 0.000 1.073 59 A CA -0.890 50.922 52.037 -0.375 0.000 0.700 59 A CB 0.900 19.784 19.000 -0.194 0.000 1.296 59 A HN 0.925 nan 8.150 nan 0.000 0.405 63 E N -0.384 119.859 120.200 0.071 0.000 2.410 63 E HA 0.618 4.968 4.350 -0.000 0.000 0.269 63 E C -0.909 175.729 176.600 0.062 0.000 0.937 63 E CA -1.145 55.308 56.400 0.089 0.000 0.793 63 E CB 1.901 31.664 29.700 0.105 0.000 1.314 63 E HN 0.204 nan 8.360 nan 0.000 0.447 64 V N 0.566 120.527 119.914 0.078 0.000 2.924 64 V HA 0.522 4.642 4.120 -0.000 0.000 0.305 64 V C 0.682 176.743 176.094 -0.056 0.000 1.073 64 V CA 1.151 63.466 62.300 0.025 0.000 1.098 64 V CB 0.788 32.651 31.823 0.067 0.000 1.000 64 V HN 0.903 nan 8.190 nan 0.000 0.484 65 G N 2.357 110.971 108.800 -0.309 0.000 2.529 65 G HA2 0.626 4.586 3.960 -0.000 0.000 0.238 65 G HA3 0.626 4.586 3.960 -0.000 0.000 0.238 65 G C -1.703 172.599 174.900 -0.997 0.000 1.207 65 G CA -0.499 44.234 45.100 -0.612 0.000 0.928 65 G HN 0.424 nan 8.290 nan 0.000 0.495 66 F N -1.752 118.202 119.950 0.006 0.000 2.754 66 F HA 0.813 5.340 4.527 0.000 0.000 0.320 66 F C -0.394 175.403 175.800 -0.005 0.000 1.156 66 F CA -1.004 57.016 58.000 0.033 0.000 0.950 66 F CB 2.001 41.024 39.000 0.039 0.000 1.388 66 F HN 0.468 nan 8.300 nan 0.000 0.485 67 V N 1.352 121.369 119.914 0.172 0.000 2.888 67 V HA 0.594 4.714 4.120 -0.000 0.000 0.309 67 V C -1.405 174.716 176.094 0.045 0.000 1.114 67 V CA -0.885 61.369 62.300 -0.078 0.000 0.940 67 V CB 2.268 33.908 31.823 -0.305 0.000 1.021 67 V HN 0.548 nan 8.190 nan 0.000 0.426 68 V N 6.510 126.425 119.914 0.002 0.000 2.421 68 V HA 0.180 4.300 4.120 -0.000 0.000 0.271 68 V C 1.372 177.481 176.094 0.025 0.000 1.031 68 V CA 1.023 63.364 62.300 0.068 0.000 1.032 68 V CB 0.738 32.595 31.823 0.057 0.000 1.009 68 V HN 1.109 nan 8.190 nan 0.000 0.477 69 S N 3.407 119.139 115.700 0.054 0.000 2.492 69 S HA 0.220 4.690 4.470 -0.000 0.000 0.218 69 S C 0.484 175.094 174.600 0.017 0.000 1.016 69 S CA -0.100 58.108 58.200 0.014 0.000 0.916 69 S CB 0.310 63.508 63.200 -0.003 0.000 0.791 69 S HN 0.688 nan 8.310 nan 0.000 0.513 70 K N 0.073 120.498 120.400 0.042 0.000 2.578 70 K HA 0.500 4.820 4.320 -0.000 0.000 0.269 70 K C -2.225 174.409 176.600 0.057 0.000 0.941 70 K CA -0.671 55.637 56.287 0.036 0.000 0.847 70 K CB 1.461 33.975 32.500 0.025 0.000 1.397 70 K HN 0.189 nan 8.250 nan 0.000 0.422 71 I N 3.997 124.591 120.570 0.040 0.000 2.328 71 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 71 I C 0.074 176.215 176.117 0.040 0.000 1.012 71 I CA -0.836 60.491 61.300 0.046 0.000 1.195 71 I CB 1.457 39.464 38.000 0.012 0.000 1.350 71 I HN 0.483 nan 8.210 nan 0.000 0.464 72 E N 5.730 125.965 120.200 0.058 0.000 2.392 72 E HA 0.123 4.473 4.350 -0.000 0.000 0.259 72 E C 0.566 177.193 176.600 0.044 0.000 1.108 72 E CA -0.219 56.211 56.400 0.049 0.000 0.916 72 E CB 0.906 30.640 29.700 0.058 0.000 0.989 72 E HN 0.426 nan 8.360 nan 0.000 0.432 73 K N 0.859 121.280 120.400 0.035 0.000 2.442 73 K HA -0.126 4.194 4.320 -0.000 0.000 0.198 73 K C 0.763 177.388 176.600 0.043 0.000 1.042 73 K CA 1.111 57.416 56.287 0.031 0.000 0.958 73 K CB 0.128 32.642 32.500 0.023 0.000 0.766 73 K HN 0.397 nan 8.250 nan 0.000 0.474 74 D N -1.112 119.321 120.400 0.055 0.000 2.349 74 D HA 0.035 4.675 4.640 -0.000 0.000 0.214 74 D C 1.098 177.461 176.300 0.105 0.000 1.063 74 D CA 0.646 54.687 54.000 0.067 0.000 0.847 74 D CB 0.473 41.307 40.800 0.056 0.000 0.933 74 D HN 0.198 nan 8.370 nan 0.000 0.513 75 G N 0.277 109.149 108.800 0.119 0.000 2.194 75 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.236 75 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.236 75 G C 0.274 175.331 174.900 0.261 0.000 0.987 75 G CA 0.043 45.263 45.100 0.200 0.000 0.635 75 G HN 0.438 nan 8.290 nan 0.000 0.520 76 K N 0.323 120.827 120.400 0.174 0.000 2.168 76 K HA 0.585 4.905 4.320 -0.000 0.000 0.258 76 K C 0.497 177.198 176.600 0.170 0.000 1.010 76 K CA 0.132 56.516 56.287 0.160 0.000 0.929 76 K CB 1.944 34.497 32.500 0.088 0.000 0.998 76 K HN 0.712 nan 8.250 nan 0.000 0.479 77 V N -1.525 118.501 119.914 0.188 0.000 2.680 77 V HA 0.491 4.611 4.120 -0.000 0.000 0.309 77 V C -0.391 175.828 176.094 0.208 0.000 1.052 77 V CA -0.759 61.661 62.300 0.200 0.000 0.908 77 V CB 1.943 33.935 31.823 0.283 0.000 1.001 77 V HN 0.637 nan 8.190 nan 0.000 0.431 78 S N 3.893 119.694 115.700 0.169 0.000 2.646 78 S HA 0.910 5.380 4.470 -0.000 0.000 0.276 78 S C -0.575 174.160 174.600 0.226 0.000 1.222 78 S CA -0.304 57.977 58.200 0.134 0.000 1.014 78 S CB 1.059 64.276 63.200 0.027 0.000 0.991 78 S HN 1.148 nan 8.310 nan 0.000 0.533 79 F N -0.580 119.376 119.950 0.010 0.000 2.645 79 F HA 0.802 5.329 4.527 -0.000 0.000 0.310 79 F C -1.793 174.017 175.800 0.018 0.000 1.102 79 F CA -1.401 56.605 58.000 0.009 0.000 0.952 79 F CB 0.771 39.752 39.000 -0.032 0.000 1.326 79 F HN 0.311 nan 8.300 nan 0.000 0.456 80 L N 2.704 123.979 121.223 0.086 0.000 2.370 80 L HA 0.629 4.969 4.340 -0.000 0.000 0.266 80 L C -2.476 174.383 176.870 -0.018 0.000 1.002 80 L CA -2.271 52.477 54.840 -0.153 0.000 0.818 80 L CB 2.706 44.683 42.059 -0.138 0.000 1.325 80 L HN 0.422 nan 8.230 nan 0.000 0.418 81 P HA 0.070 nan 4.420 nan 0.000 0.272 81 P C -0.907 176.314 177.300 -0.132 0.000 1.223 81 P CA -0.171 62.822 63.100 -0.179 0.000 0.784 81 P CB 1.326 32.764 31.700 -0.436 0.000 0.923 82 V N 1.993 121.821 119.914 -0.143 0.000 2.380 82 V HA 0.628 4.748 4.120 -0.000 0.000 0.272 82 V C 0.621 176.671 176.094 -0.072 0.000 1.011 82 V CA 0.398 62.662 62.300 -0.060 0.000 0.826 82 V CB 0.265 32.107 31.823 0.032 0.000 1.040 82 V HN 1.145 nan 8.190 nan 0.000 0.441 83 G N 3.351 112.127 108.800 -0.041 0.000 2.409 83 G HA2 0.254 4.214 3.960 -0.000 0.000 0.421 83 G HA3 0.254 4.214 3.960 -0.000 0.000 0.421 83 G C 0.008 174.913 174.900 0.009 0.000 1.259 83 G CA -0.375 44.718 45.100 -0.013 0.000 1.011 83 G HN 1.189 nan 8.290 nan 0.000 0.497 84 G N -0.613 108.212 108.800 0.041 0.000 2.393 84 G HA2 0.679 4.639 3.960 -0.000 0.000 0.311 84 G HA3 0.679 4.639 3.960 -0.000 0.000 0.311 84 G C -0.353 174.617 174.900 0.116 0.000 1.067 84 G CA 0.390 45.536 45.100 0.076 0.000 1.000 84 G HN 1.498 nan 8.290 nan 0.000 0.422 85 V N 2.467 122.499 119.914 0.197 0.000 2.686 85 V HA 0.293 4.413 4.120 -0.000 0.000 0.306 85 V C -0.956 175.340 176.094 0.337 0.000 1.065 85 V CA -1.171 61.309 62.300 0.301 0.000 0.894 85 V CB 2.128 34.231 31.823 0.467 0.000 1.004 85 V HN 0.670 nan 8.190 nan 0.000 0.424 86 D N 6.651 127.173 120.400 0.202 0.000 2.365 86 D HA 0.318 4.958 4.640 -0.000 0.000 0.237 86 D C -1.163 175.162 176.300 0.041 0.000 1.190 86 D CA -2.107 51.957 54.000 0.107 0.000 0.867 86 D CB 2.010 42.837 40.800 0.044 0.000 1.050 86 D HN 0.269 nan 8.370 nan 0.000 0.491 87 P HA -0.178 nan 4.420 nan 0.000 0.222 87 P C 1.375 178.553 177.300 -0.202 0.000 1.147 87 P CA 0.944 63.802 63.100 -0.403 0.000 0.790 87 P CB 0.115 31.287 31.700 -0.881 0.000 0.780 88 R N 1.286 121.724 120.500 -0.103 0.000 2.127 88 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 88 R C 2.241 178.520 176.300 -0.034 0.000 1.134 88 R CA 1.870 57.941 56.100 -0.048 0.000 0.975 88 R CB -2.028 28.262 30.300 -0.018 0.000 0.865 88 R HN 0.544 nan 8.270 nan 0.000 0.447 89 I N -2.705 117.850 120.570 -0.025 0.000 3.793 89 I HA 0.227 4.397 4.170 -0.000 0.000 0.315 89 I C 1.613 177.730 176.117 -0.001 0.000 1.275 89 I CA 0.182 61.474 61.300 -0.015 0.000 1.214 89 I CB 0.187 38.174 38.000 -0.021 0.000 1.018 89 I HN 0.117 nan 8.210 nan 0.000 0.439 90 L N 0.888 122.102 121.223 -0.015 0.000 2.131 90 L HA 0.205 4.545 4.340 -0.000 0.000 0.206 90 L C -1.221 175.592 176.870 -0.095 0.000 1.087 90 L CA -0.101 54.741 54.840 0.004 0.000 0.767 90 L CB -1.565 40.508 42.059 0.024 0.000 0.917 90 L HN 0.207 nan 8.230 nan 0.000 0.441 91 P HA -0.029 nan 4.420 nan 0.000 0.261 91 P C 0.767 177.992 177.300 -0.125 0.000 1.173 91 P CA 1.710 64.651 63.100 -0.266 0.000 0.760 91 P CB 0.431 31.900 31.700 -0.385 0.000 0.783 92 G N 1.561 110.290 108.800 -0.117 0.000 2.199 92 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 92 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 92 G C 0.216 175.084 174.900 -0.053 0.000 0.982 92 G CA -0.064 44.993 45.100 -0.070 0.000 0.632 92 G HN 0.496 nan 8.290 nan 0.000 0.529 93 K N 0.650 121.025 120.400 -0.042 0.000 2.350 93 K HA 0.564 4.884 4.320 -0.000 0.000 0.279 93 K C 0.576 177.165 176.600 -0.017 0.000 1.027 93 K CA -0.171 56.132 56.287 0.026 0.000 0.969 93 K CB 1.340 33.938 32.500 0.163 0.000 0.954 93 K HN 0.184 nan 8.250 nan 0.000 0.474 94 V N 4.483 124.415 119.914 0.029 0.000 2.465 94 V HA 0.426 4.546 4.120 -0.000 0.000 0.279 94 V C 0.047 176.157 176.094 0.028 0.000 1.045 94 V CA -0.666 61.628 62.300 -0.010 0.000 0.938 94 V CB 1.003 32.829 31.823 0.004 0.000 0.986 94 V HN 0.579 nan 8.190 nan 0.000 0.467 95 V N 2.719 122.594 119.914 -0.065 0.000 3.158 95 V HA 0.927 5.047 4.120 -0.000 0.000 0.311 95 V C -0.939 175.178 176.094 0.037 0.000 1.181 95 V CA -0.908 61.357 62.300 -0.058 0.000 1.054 95 V CB 1.935 33.612 31.823 -0.244 0.000 1.085 95 V HN 0.987 nan 8.190 nan 0.000 0.446 96 Q N 0.216 120.074 119.800 0.098 0.000 2.379 96 Q HA 0.861 5.201 4.340 -0.000 0.000 0.278 96 Q C -2.102 174.008 176.000 0.183 0.000 1.068 96 Q CA -0.905 55.008 55.803 0.183 0.000 0.816 96 Q CB 2.625 31.433 28.738 0.117 0.000 1.387 96 Q HN 0.693 nan 8.270 nan 0.000 0.413 97 V N 2.503 122.511 119.914 0.156 0.000 2.525 97 V HA 0.368 4.488 4.120 -0.000 0.000 0.299 97 V C -0.640 175.454 176.094 0.001 0.000 1.034 97 V CA -1.001 61.334 62.300 0.057 0.000 0.863 97 V CB 1.529 33.340 31.823 -0.021 0.000 0.999 97 V HN 0.912 nan 8.190 nan 0.000 0.423 98 K N 4.870 125.293 120.400 0.039 0.000 3.540 98 K HA -0.242 4.078 4.320 -0.000 0.000 0.274 98 K C 0.599 177.225 176.600 0.043 0.000 0.890 98 K CA 0.696 57.006 56.287 0.039 0.000 0.701 98 K CB -0.889 31.629 32.500 0.031 0.000 1.523 98 K HN 0.843 nan 8.250 nan 0.000 0.450 99 N N -1.870 116.859 118.700 0.049 0.000 2.828 99 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 99 N C -0.407 175.136 175.510 0.054 0.000 1.044 99 N CA 1.399 54.481 53.050 0.052 0.000 0.851 99 N CB -0.693 37.824 38.487 0.050 0.000 1.136 99 N HN 0.395 nan 8.380 nan 0.000 0.572 100 L N 1.607 122.853 121.223 0.039 0.000 2.265 100 L HA 0.312 4.652 4.340 -0.000 0.000 0.289 100 L C 0.194 177.151 176.870 0.144 0.000 1.033 100 L CA -0.308 54.542 54.840 0.016 0.000 0.814 100 L CB 0.733 42.715 42.059 -0.128 0.000 1.203 100 L HN -0.074 nan 8.230 nan 0.000 0.423 101 K N 3.699 124.186 120.400 0.145 0.000 2.270 101 K HA 0.663 4.983 4.320 -0.000 0.000 0.276 101 K C 0.034 176.762 176.600 0.214 0.000 1.023 101 K CA -0.169 56.216 56.287 0.164 0.000 0.955 101 K CB 1.128 33.663 32.500 0.059 0.000 0.975 101 K HN 0.832 nan 8.250 nan 0.000 0.471 102 G N 0.211 109.016 108.800 0.009 0.000 2.725 102 G HA2 0.536 4.496 3.960 -0.000 0.000 0.288 102 G HA3 0.536 4.496 3.960 -0.000 0.000 0.288 102 G C -1.786 172.901 174.900 -0.355 0.000 1.399 102 G CA -0.503 44.347 45.100 -0.415 0.000 0.859 102 G HN 0.404 nan 8.290 nan 0.000 0.479 103 V N 0.608 120.285 119.914 -0.396 0.000 2.638 103 V HA 0.568 4.688 4.120 -0.000 0.000 0.306 103 V C -0.426 175.481 176.094 -0.311 0.000 1.052 103 V CA -0.883 61.251 62.300 -0.277 0.000 0.885 103 V CB 1.310 33.031 31.823 -0.171 0.000 0.999 103 V HN 0.645 nan 8.190 nan 0.000 0.424 104 I N 6.378 126.769 120.570 -0.298 0.000 2.529 104 I HA 0.634 4.804 4.170 -0.000 0.000 0.284 104 I C 0.931 176.924 176.117 -0.207 0.000 1.082 104 I CA 0.822 61.954 61.300 -0.280 0.000 1.406 104 I CB 1.032 38.846 38.000 -0.310 0.000 1.405 104 I HN 0.788 nan 8.210 nan 0.000 0.548 105 G N 4.306 112.995 108.800 -0.185 0.000 2.687 105 G HA2 0.501 4.461 3.960 -0.000 0.000 0.291 105 G HA3 0.501 4.461 3.960 -0.000 0.000 0.291 105 G C -1.606 173.173 174.900 -0.201 0.000 1.420 105 G CA -0.588 44.396 45.100 -0.192 0.000 0.796 105 G HN 0.312 nan 8.290 nan 0.000 0.485 106 Y N 0.344 120.630 120.300 -0.024 0.000 2.299 106 Y HA 0.409 4.959 4.550 -0.000 0.000 0.335 106 Y C 1.563 177.453 175.900 -0.017 0.000 1.287 106 Y CA -0.215 57.871 58.100 -0.024 0.000 1.424 106 Y CB 0.676 39.120 38.460 -0.028 0.000 1.326 106 Y HN 0.564 nan 8.280 nan 0.000 0.567 107 R N 2.340 122.936 120.500 0.160 0.000 2.441 107 R HA 0.469 4.809 4.340 -0.000 0.000 0.284 107 R C -2.439 173.904 176.300 0.071 0.000 1.070 107 R CA -1.600 54.551 56.100 0.084 0.000 1.047 107 R CB -0.173 30.162 30.300 0.057 0.000 1.016 107 R HN 0.428 nan 8.270 nan 0.000 0.477 121 R N -0.423 120.024 120.500 -0.088 0.000 2.837 121 R HA 0.766 5.106 4.340 -0.000 0.000 0.271 121 R C 0.076 176.248 176.300 -0.213 0.000 0.993 121 R CA -0.627 55.416 56.100 -0.096 0.000 0.931 121 R CB 0.373 30.670 30.300 -0.006 0.000 1.206 121 R HN -0.047 nan 8.270 nan 0.000 0.474 122 F N 0.917 120.793 119.950 -0.124 0.000 2.259 122 F HA 0.027 4.554 4.527 0.000 0.000 0.298 122 F C 3.028 178.630 175.800 -0.331 0.000 1.088 122 F CA 2.208 60.031 58.000 -0.295 0.000 1.358 122 F CB 0.032 38.845 39.000 -0.310 0.000 1.040 122 F HN 0.863 nan 8.300 nan 0.000 0.505 123 E N 0.155 120.344 120.200 -0.019 0.000 2.265 123 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 123 E C 1.516 178.089 176.600 -0.046 0.000 0.996 123 E CA 1.486 57.860 56.400 -0.044 0.000 0.832 123 E CB -0.858 28.836 29.700 -0.009 0.000 0.756 123 E HN 0.391 nan 8.360 nan 0.000 0.491 124 N N -0.659 118.015 118.700 -0.043 0.000 2.353 124 N HA 0.160 4.900 4.740 -0.000 0.000 0.185 124 N C 0.182 175.694 175.510 0.004 0.000 1.098 124 N CA 0.101 53.156 53.050 0.009 0.000 0.872 124 N CB 0.424 38.946 38.487 0.059 0.000 0.970 124 N HN 0.378 nan 8.380 nan 0.000 0.467 125 L N 0.973 122.135 121.223 -0.101 0.000 2.344 125 L HA 0.473 4.813 4.340 -0.000 0.000 0.272 125 L C 0.288 177.170 176.870 0.019 0.000 1.035 125 L CA -0.692 54.095 54.840 -0.089 0.000 0.807 125 L CB 1.150 43.126 42.059 -0.140 0.000 1.237 125 L HN -0.197 nan 8.230 nan 0.000 0.442 126 R N 2.239 122.807 120.500 0.113 0.000 2.740 126 R HA 0.609 4.949 4.340 -0.000 0.000 0.273 126 R C -1.190 175.141 176.300 0.051 0.000 0.998 126 R CA -0.749 55.433 56.100 0.137 0.000 0.900 126 R CB 2.334 32.667 30.300 0.055 0.000 1.223 126 R HN 0.504 nan 8.270 nan 0.000 0.466 127 I N 0.951 121.499 120.570 -0.036 0.000 2.392 127 I HA 0.207 4.377 4.170 -0.000 0.000 0.295 127 I C -0.112 175.790 176.117 -0.359 0.000 0.985 127 I CA -0.608 60.472 61.300 -0.368 0.000 1.221 127 I CB 1.552 39.167 38.000 -0.642 0.000 1.366 127 I HN 0.323 nan 8.210 nan 0.000 0.467 128 D N 4.839 124.981 120.400 -0.429 0.000 2.344 128 D HA 0.343 4.983 4.640 -0.000 0.000 0.239 128 D C -0.190 175.836 176.300 -0.457 0.000 1.064 128 D CA -0.238 53.587 54.000 -0.292 0.000 0.829 128 D CB 0.957 41.653 40.800 -0.173 0.000 1.129 128 D HN 0.281 nan 8.370 nan 0.000 0.506 129 F N 1.383 121.242 119.950 -0.151 0.000 2.704 129 F HA 0.325 4.852 4.527 -0.000 0.000 0.304 129 F C 1.994 177.443 175.800 -0.585 0.000 1.094 129 F CA 0.208 58.017 58.000 -0.319 0.000 1.275 129 F CB 0.889 39.733 39.000 -0.261 0.000 1.073 129 F HN 0.626 nan 8.300 nan 0.000 0.586 130 G N -0.358 108.242 108.800 -0.332 0.000 2.175 130 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.182 130 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.182 130 G C 0.112 174.797 174.900 -0.357 0.000 1.003 130 G CA -0.718 44.169 45.100 -0.355 0.000 0.666 130 G HN 0.079 nan 8.290 nan 0.000 0.506 131 F N 0.668 120.639 119.950 0.034 0.000 2.378 131 F HA 0.678 5.205 4.527 0.000 0.000 0.319 131 F C 1.585 177.403 175.800 0.030 0.000 1.155 131 F CA 0.359 58.377 58.000 0.029 0.000 1.157 131 F CB 1.149 40.177 39.000 0.047 0.000 1.252 131 F HN 0.134 nan 8.300 nan 0.000 0.550 132 S N -0.622 115.224 115.700 0.243 0.000 2.549 132 S HA 0.583 5.053 4.470 -0.000 0.000 0.225 132 S C 0.681 175.352 174.600 0.117 0.000 1.039 132 S CA 0.552 58.834 58.200 0.136 0.000 0.942 132 S CB -0.339 62.918 63.200 0.095 0.000 0.881 132 S HN 0.802 nan 8.310 nan 0.000 0.503 133 S N -0.309 115.468 115.700 0.129 0.000 2.627 133 S HA 0.813 5.283 4.470 -0.000 0.000 0.283 133 S C 0.907 175.529 174.600 0.038 0.000 1.127 133 S CA -0.039 58.203 58.200 0.071 0.000 0.863 133 S CB 0.628 63.859 63.200 0.052 0.000 1.121 133 S HN 0.902 nan 8.310 nan 0.000 0.479 134 A N 0.668 123.495 122.820 0.012 0.000 1.930 134 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 134 A C 1.493 179.037 177.584 -0.066 0.000 1.175 134 A CA 2.285 54.308 52.037 -0.023 0.000 0.627 134 A CB -0.664 18.331 19.000 -0.009 0.000 0.815 134 A HN 0.764 nan 8.150 nan 0.000 0.443 135 D N -0.016 120.361 120.400 -0.039 0.000 2.123 135 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 135 D C 1.919 178.177 176.300 -0.071 0.000 0.992 135 D CA 1.551 55.524 54.000 -0.045 0.000 0.833 135 D CB -0.401 40.389 40.800 -0.017 0.000 0.954 135 D HN 0.665 nan 8.370 nan 0.000 0.455 136 E N 0.614 120.782 120.200 -0.054 0.000 2.077 136 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 136 E C 2.134 178.502 176.600 -0.386 0.000 0.989 136 E CA 0.976 57.348 56.400 -0.046 0.000 0.800 136 E CB -0.072 29.709 29.700 0.133 0.000 0.746 136 E HN 0.195 nan 8.360 nan 0.000 0.452 137 A N 1.731 124.141 122.820 -0.684 0.000 1.933 137 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 137 A C 1.935 179.171 177.584 -0.579 0.000 1.175 137 A CA 1.433 52.728 52.037 -1.238 0.000 0.628 137 A CB -0.301 18.322 19.000 -0.628 0.000 0.814 137 A HN 0.050 nan 8.150 nan 0.000 0.444 138 K N -0.285 119.937 120.400 -0.296 0.000 2.209 138 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 138 K C 2.311 178.822 176.600 -0.148 0.000 1.048 138 K CA 1.447 57.631 56.287 -0.171 0.000 0.940 138 K CB -0.256 32.176 32.500 -0.112 0.000 0.729 138 K HN 0.482 nan 8.250 nan 0.000 0.451 139 K N 0.421 120.728 120.400 -0.156 0.000 2.280 139 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 139 K C 1.466 177.871 176.600 -0.324 0.000 1.047 139 K CA 1.463 57.618 56.287 -0.220 0.000 0.942 139 K CB -0.593 31.763 32.500 -0.241 0.000 0.739 139 K HN 0.303 nan 8.250 nan 0.000 0.457 140 Y N -2.041 118.148 120.300 -0.186 0.000 2.526 140 Y HA 0.382 4.932 4.550 -0.000 0.000 0.265 140 Y C 0.652 176.454 175.900 -0.163 0.000 1.092 140 Y CA -0.506 57.519 58.100 -0.126 0.000 1.277 140 Y CB 1.110 39.551 38.460 -0.032 0.000 1.228 140 Y HN -0.037 nan 8.280 nan 0.000 0.507 141 V N -0.289 119.589 119.914 -0.060 0.000 2.914 141 V HA 0.667 4.787 4.120 -0.000 0.000 0.314 141 V C -0.658 175.388 176.094 -0.080 0.000 1.084 141 V CA -0.670 61.569 62.300 -0.102 0.000 0.963 141 V CB 2.215 33.927 31.823 -0.183 0.000 1.025 141 V HN 0.045 nan 8.190 nan 0.000 0.432 142 S N 2.737 118.407 115.700 -0.050 0.000 2.541 142 S HA 0.618 5.088 4.470 -0.000 0.000 0.271 142 S C -0.896 173.689 174.600 -0.024 0.000 1.133 142 S CA -0.594 57.584 58.200 -0.037 0.000 0.876 142 S CB 1.774 64.955 63.200 -0.032 0.000 1.105 142 S HN 0.491 nan 8.310 nan 0.000 0.470 143 I N 2.641 123.199 120.570 -0.021 0.000 2.821 143 I HA 0.281 4.451 4.170 -0.000 0.000 0.294 143 I C 1.492 177.585 176.117 -0.041 0.000 1.210 143 I CA 1.835 63.122 61.300 -0.021 0.000 1.430 143 I CB -0.420 37.570 38.000 -0.017 0.000 1.356 143 I HN 1.071 nan 8.210 nan 0.000 0.563 144 G N 3.460 112.214 108.800 -0.076 0.000 2.213 144 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.226 144 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.226 144 G C 0.113 174.887 174.900 -0.210 0.000 0.992 144 G CA -0.271 44.748 45.100 -0.136 0.000 0.632 144 G HN 0.552 nan 8.290 nan 0.000 0.511 145 D N 0.114 120.445 120.400 -0.115 0.000 2.382 145 D HA 0.441 5.081 4.640 -0.000 0.000 0.240 145 D C 0.201 176.411 176.300 -0.149 0.000 1.146 145 D CA 0.289 54.257 54.000 -0.054 0.000 0.897 145 D CB 0.325 41.130 40.800 0.008 0.000 1.197 145 D HN 0.268 nan 8.370 nan 0.000 0.432 146 Y N -0.099 120.230 120.300 0.048 0.000 2.313 146 Y HA 0.321 4.871 4.550 -0.000 0.000 0.332 146 Y C 0.380 176.319 175.900 0.066 0.000 1.071 146 Y CA -0.615 57.519 58.100 0.055 0.000 1.169 146 Y CB 1.157 39.638 38.460 0.035 0.000 1.192 146 Y HN -0.047 nan 8.280 nan 0.000 0.487 147 V N 3.824 123.861 119.914 0.204 0.000 2.370 147 V HA 0.461 4.581 4.120 -0.000 0.000 0.283 147 V C -0.325 175.846 176.094 0.128 0.000 1.023 147 V CA -0.727 61.670 62.300 0.162 0.000 0.857 147 V CB 1.164 33.072 31.823 0.142 0.000 0.985 147 V HN 0.851 nan 8.190 nan 0.000 0.443 148 S N 4.148 119.894 115.700 0.077 0.000 2.648 148 S HA 0.798 5.268 4.470 -0.000 0.000 0.305 148 S C -0.636 173.962 174.600 -0.003 0.000 1.094 148 S CA -0.695 57.521 58.200 0.027 0.000 0.983 148 S CB 1.404 64.653 63.200 0.082 0.000 1.101 148 S HN 0.251 nan 8.310 nan 0.000 0.514 149 F N 0.678 120.702 119.950 0.123 0.000 2.496 149 F HA 0.392 4.919 4.527 -0.000 0.000 0.344 149 F C 0.495 176.326 175.800 0.052 0.000 1.155 149 F CA -0.343 57.714 58.000 0.095 0.000 1.302 149 F CB 0.576 39.624 39.000 0.079 0.000 1.159 149 F HN 0.294 nan 8.300 nan 0.000 0.595 150 V N 2.004 122.065 119.914 0.245 0.000 2.435 150 V HA 0.578 4.698 4.120 -0.000 0.000 0.290 150 V C -0.288 175.871 176.094 0.109 0.000 1.030 150 V CA -0.248 62.132 62.300 0.134 0.000 0.881 150 V CB 1.588 33.463 31.823 0.087 0.000 0.983 150 V HN 0.776 nan 8.190 nan 0.000 0.445 151 S N 2.667 118.408 115.700 0.069 0.000 2.547 151 S HA 0.433 4.903 4.470 -0.000 0.000 0.270 151 S C -1.433 173.187 174.600 0.033 0.000 1.150 151 S CA -0.654 57.565 58.200 0.032 0.000 0.850 151 S CB 1.919 65.116 63.200 -0.005 0.000 1.118 151 S HN 0.836 nan 8.310 nan 0.000 0.461 152 D N 0.605 121.022 120.400 0.027 0.000 2.388 152 D HA 0.392 5.032 4.640 -0.000 0.000 0.254 152 D C -1.429 174.925 176.300 0.091 0.000 1.111 152 D CA -0.079 53.953 54.000 0.054 0.000 0.993 152 D CB 0.989 41.809 40.800 0.033 0.000 1.118 152 D HN 0.497 nan 8.370 nan 0.000 0.502 153 Y N 1.731 122.026 120.300 -0.008 0.000 2.326 153 Y HA 0.421 4.971 4.550 -0.000 0.000 0.329 153 Y C -0.916 175.003 175.900 0.032 0.000 0.973 153 Y CA -0.803 57.305 58.100 0.013 0.000 1.162 153 Y CB 0.482 38.966 38.460 0.040 0.000 1.147 153 Y HN 0.300 nan 8.280 nan 0.000 0.456 154 I N 2.717 123.070 120.570 -0.361 0.000 2.530 154 I HA 0.672 4.842 4.170 -0.000 0.000 0.297 154 I C -1.185 174.680 176.117 -0.419 0.000 1.011 154 I CA -0.889 60.252 61.300 -0.265 0.000 1.107 154 I CB 2.250 40.179 38.000 -0.118 0.000 1.285 154 I HN 0.668 nan 8.210 nan 0.000 0.436 155 E N 4.418 124.471 120.200 -0.244 0.000 2.244 155 E HA 0.486 4.836 4.350 -0.000 0.000 0.260 155 E C -1.672 174.882 176.600 -0.076 0.000 0.884 155 E CA -0.652 55.637 56.400 -0.184 0.000 0.777 155 E CB 1.860 31.513 29.700 -0.079 0.000 1.197 155 E HN 0.529 nan 8.360 nan 0.000 0.416 156 K N 3.581 123.942 120.400 -0.065 0.000 2.542 156 K HA 0.274 4.594 4.320 -0.000 0.000 0.259 156 K C -0.862 175.720 176.600 -0.030 0.000 0.932 156 K CA -0.549 55.717 56.287 -0.036 0.000 0.820 156 K CB 1.456 33.938 32.500 -0.030 0.000 1.345 156 K HN 0.795 nan 8.250 nan 0.000 0.432 157 N N 1.196 119.884 118.700 -0.020 0.000 2.727 157 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 157 N C 0.599 176.100 175.510 -0.016 0.000 1.048 157 N CA 1.989 55.030 53.050 -0.016 0.000 0.714 157 N CB -1.402 37.076 38.487 -0.015 0.000 0.959 157 N HN 1.545 nan 8.380 nan 0.000 0.544 158 G N -1.378 107.411 108.800 -0.018 0.000 2.162 158 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 158 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 158 G C 0.021 174.905 174.900 -0.025 0.000 0.976 158 G CA 0.631 45.721 45.100 -0.017 0.000 0.655 158 G HN 0.465 nan 8.290 nan 0.000 0.533 159 R N -0.094 120.385 120.500 -0.035 0.000 2.740 159 R HA 0.825 5.165 4.340 -0.000 0.000 0.282 159 R C -0.247 176.013 176.300 -0.067 0.000 0.969 159 R CA 0.102 56.180 56.100 -0.038 0.000 0.918 159 R CB 2.014 32.301 30.300 -0.021 0.000 1.175 159 R HN 0.796 nan 8.270 nan 0.000 0.464 160 A N 1.712 124.492 122.820 -0.067 0.000 2.386 160 A HA 0.713 5.033 4.320 -0.000 0.000 0.311 160 A C -0.971 176.663 177.584 0.083 0.000 1.068 160 A CA -0.637 51.325 52.037 -0.125 0.000 0.743 160 A CB 1.739 20.640 19.000 -0.163 0.000 1.258 160 A HN 0.339 nan 8.150 nan 0.000 0.429 161 V N 1.000 120.884 119.914 -0.050 0.000 2.656 161 V HA 0.921 5.041 4.120 -0.000 0.000 0.307 161 V C 0.549 176.540 176.094 -0.172 0.000 1.051 161 V CA 0.413 62.716 62.300 0.005 0.000 0.893 161 V CB 1.415 33.204 31.823 -0.056 0.000 0.999 161 V HN 1.750 nan 8.190 nan 0.000 0.426 162 G N 3.585 112.134 108.800 -0.418 0.000 2.342 162 G HA2 0.471 4.431 3.960 -0.000 0.000 0.297 162 G HA3 0.471 4.431 3.960 -0.000 0.000 0.297 162 G C -1.520 172.955 174.900 -0.709 0.000 1.313 162 G CA -0.570 44.232 45.100 -0.496 0.000 0.830 162 G HN 0.842 nan 8.290 nan 0.000 0.506 163 K N -1.352 118.781 120.400 -0.445 0.000 2.210 163 K HA 0.715 5.035 4.320 -0.000 0.000 0.236 163 K C 0.792 177.243 176.600 -0.249 0.000 1.016 163 K CA 0.262 56.373 56.287 -0.292 0.000 0.913 163 K CB 1.837 34.273 32.500 -0.107 0.000 1.141 163 K HN 2.216 nan 8.250 nan 0.000 0.462 164 A N 0.091 122.879 122.820 -0.054 0.000 2.798 164 A HA -0.186 4.134 4.320 -0.000 0.000 0.282 164 A C 0.566 178.266 177.584 0.193 0.000 1.464 164 A CA 1.028 53.113 52.037 0.080 0.000 0.844 164 A CB -2.271 16.785 19.000 0.092 0.000 1.006 164 A HN 0.668 nan 8.150 nan 0.000 0.577 165 F N 0.410 120.425 119.950 0.109 0.000 2.250 165 F HA 0.017 4.544 4.527 -0.000 0.000 0.301 165 F C 1.400 177.265 175.800 0.109 0.000 1.077 165 F CA 1.365 59.430 58.000 0.109 0.000 1.348 165 F CB -0.256 38.798 39.000 0.090 0.000 1.040 165 F HN 0.532 nan 8.300 nan 0.000 0.509 166 D N 0.137 120.709 120.400 0.287 0.000 2.428 166 D HA 0.077 4.717 4.640 -0.000 0.000 0.221 166 D C -0.586 175.845 176.300 0.219 0.000 1.123 166 D CA 0.041 54.174 54.000 0.222 0.000 0.869 166 D CB 0.199 41.109 40.800 0.183 0.000 1.032 166 D HN -0.061 nan 8.370 nan 0.000 0.506 167 D N 2.652 123.191 120.400 0.230 0.000 2.788 167 D HA 0.118 4.758 4.640 -0.000 0.000 0.289 167 D C 1.025 177.450 176.300 0.208 0.000 1.340 167 D CA -0.222 53.906 54.000 0.213 0.000 0.831 167 D CB 0.269 41.189 40.800 0.199 0.000 1.103 167 D HN 0.216 nan 8.370 nan 0.000 0.476 168 R N 0.026 120.670 120.500 0.241 0.000 2.189 168 R HA 0.021 4.361 4.340 -0.000 0.000 0.223 168 R C 1.730 178.186 176.300 0.259 0.000 1.092 168 R CA 0.901 57.146 56.100 0.243 0.000 0.989 168 R CB -0.344 30.093 30.300 0.228 0.000 0.876 168 R HN 0.220 nan 8.270 nan 0.000 0.457 169 A N 0.737 123.713 122.820 0.261 0.000 1.929 169 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 169 A C 2.414 180.137 177.584 0.231 0.000 1.176 169 A CA 1.485 53.661 52.037 0.232 0.000 0.628 169 A CB -0.807 18.263 19.000 0.118 0.000 0.816 169 A HN 0.379 nan 8.150 nan 0.000 0.444 170 G N -0.697 108.194 108.800 0.152 0.000 2.418 170 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 170 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 170 G C 1.579 176.553 174.900 0.123 0.000 1.158 170 G CA 1.339 46.484 45.100 0.076 0.000 0.771 170 G HN 0.509 nan 8.290 nan 0.000 0.545 171 C N 0.186 119.613 119.300 0.212 0.000 2.429 171 C HA -0.016 4.444 4.460 -0.000 0.000 0.277 171 C C 3.349 178.572 174.990 0.388 0.000 1.262 171 C CA 1.310 60.560 59.018 0.386 0.000 1.733 171 C CB -0.836 27.140 27.740 0.394 0.000 2.010 171 C HN 0.482 nan 8.230 nan 0.000 0.483 172 S N 0.392 116.283 115.700 0.319 0.000 2.368 172 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 172 S C 1.857 176.648 174.600 0.319 0.000 1.030 172 S CA 1.813 60.218 58.200 0.342 0.000 0.999 172 S CB -0.230 63.178 63.200 0.346 0.000 0.844 172 S HN 0.405 nan 8.310 nan 0.000 0.459 173 V N 2.420 122.458 119.914 0.206 0.000 2.287 173 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 173 V C 2.431 178.552 176.094 0.046 0.000 1.053 173 V CA 1.960 64.238 62.300 -0.037 0.000 1.027 173 V CB -0.728 30.986 31.823 -0.181 0.000 0.646 173 V HN 0.499 nan 8.190 nan 0.000 0.447 174 L N -0.733 120.569 121.223 0.132 0.000 2.017 174 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 174 L C 2.413 179.347 176.870 0.107 0.000 1.073 174 L CA 1.751 56.683 54.840 0.153 0.000 0.745 174 L CB -0.605 41.566 42.059 0.186 0.000 0.894 174 L HN 0.276 nan 8.230 nan 0.000 0.432 175 I N 0.087 120.792 120.570 0.225 0.000 2.264 175 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 175 I C 2.000 178.167 176.117 0.084 0.000 1.111 175 I CA 1.273 62.655 61.300 0.138 0.000 1.382 175 I CB -0.414 37.705 38.000 0.197 0.000 1.060 175 I HN 0.264 nan 8.210 nan 0.000 0.418 176 D N 0.362 120.826 120.400 0.107 0.000 2.183 176 D HA -0.097 4.543 4.640 -0.000 0.000 0.203 176 D C 2.352 178.655 176.300 0.004 0.000 0.969 176 D CA 0.882 54.923 54.000 0.068 0.000 0.842 176 D CB -0.173 40.694 40.800 0.112 0.000 0.957 176 D HN 0.107 nan 8.370 nan 0.000 0.484 177 V N 0.797 120.696 119.914 -0.025 0.000 2.343 177 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 177 V C 2.549 178.578 176.094 -0.107 0.000 1.051 177 V CA 1.154 63.425 62.300 -0.048 0.000 1.036 177 V CB -0.401 31.420 31.823 -0.004 0.000 0.654 177 V HN 0.207 nan 8.190 nan 0.000 0.451 178 L N -0.520 120.580 121.223 -0.205 0.000 2.056 178 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 178 L C 2.607 179.414 176.870 -0.106 0.000 1.078 178 L CA 1.571 56.271 54.840 -0.233 0.000 0.749 178 L CB -0.578 41.288 42.059 -0.322 0.000 0.901 178 L HN 0.362 nan 8.230 nan 0.000 0.433 179 E N -0.223 119.946 120.200 -0.052 0.000 2.204 179 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 179 E C 2.177 178.765 176.600 -0.019 0.000 0.989 179 E CA 1.423 57.814 56.400 -0.016 0.000 0.824 179 E CB -0.013 29.703 29.700 0.027 0.000 0.756 179 E HN 0.498 nan 8.360 nan 0.000 0.477 180 S N -0.102 115.585 115.700 -0.023 0.000 2.603 180 S HA 0.075 4.545 4.470 -0.000 0.000 0.229 180 S C 0.998 175.586 174.600 -0.020 0.000 0.972 180 S CA 0.402 58.592 58.200 -0.016 0.000 0.935 180 S CB -0.030 63.162 63.200 -0.012 0.000 0.769 180 S HN 0.272 nan 8.310 nan 0.000 0.536 181 G N 0.342 109.124 108.800 -0.030 0.000 3.273 181 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.325 181 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.325 181 G C -0.654 174.234 174.900 -0.020 0.000 0.960 181 G CA -0.131 44.953 45.100 -0.027 0.000 0.808 181 G HN 1.199 nan 8.290 nan 0.000 0.387 182 V N 2.146 122.049 119.914 -0.018 0.000 2.495 182 V HA 0.909 5.029 4.120 -0.000 0.000 0.298 182 V C 0.598 176.700 176.094 0.013 0.000 1.031 182 V CA 0.396 62.701 62.300 0.008 0.000 0.871 182 V CB 1.789 33.636 31.823 0.040 0.000 0.988 182 V HN 2.040 nan 8.190 nan 0.000 0.432 183 S N 7.934 123.638 115.700 0.006 0.000 2.567 183 S HA 0.745 5.215 4.470 -0.000 0.000 0.262 183 S C -2.446 172.148 174.600 -0.010 0.000 1.237 183 S CA -1.664 56.532 58.200 -0.007 0.000 1.093 183 S CB 0.324 63.512 63.200 -0.020 0.000 1.095 183 S HN 0.632 nan 8.310 nan 0.000 0.489 184 P HA 0.298 nan 4.420 nan 0.000 0.271 184 P C 0.902 178.157 177.300 -0.074 0.000 1.218 184 P CA -0.146 62.950 63.100 -0.006 0.000 0.780 184 P CB 1.203 32.915 31.700 0.020 0.000 0.901 185 A N 1.945 124.701 122.820 -0.107 0.000 1.929 185 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 185 A C 0.139 177.387 177.584 -0.560 0.000 1.176 185 A CA 1.589 53.442 52.037 -0.306 0.000 0.628 185 A CB -0.778 18.050 19.000 -0.287 0.000 0.816 185 A HN 0.576 nan 8.150 nan 0.000 0.444 186 Y N -0.803 119.474 120.300 -0.039 0.000 2.570 186 Y HA 0.421 4.971 4.550 0.000 0.000 0.345 186 Y C -0.714 175.150 175.900 -0.060 0.000 1.014 186 Y CA -1.821 56.254 58.100 -0.042 0.000 1.063 186 Y CB 0.753 39.188 38.460 -0.041 0.000 1.272 186 Y HN -0.010 nan 8.280 nan 0.000 0.477 187 D N 1.410 121.874 120.400 0.106 0.000 2.581 187 D HA 0.063 4.702 4.640 -0.000 0.000 0.238 187 D C -0.585 175.671 176.300 -0.073 0.000 1.145 187 D CA 0.898 54.882 54.000 -0.027 0.000 0.866 187 D CB 0.356 41.146 40.800 -0.016 0.000 1.151 187 D HN 0.387 nan 8.370 nan 0.000 0.500 188 T N 3.209 117.656 114.554 -0.179 0.000 2.809 188 T HA 0.282 4.632 4.350 -0.000 0.000 0.284 188 T C -0.474 174.017 174.700 -0.349 0.000 0.992 188 T CA -0.512 61.451 62.100 -0.230 0.000 0.957 188 T CB 0.343 69.070 68.868 -0.235 0.000 0.942 188 T HN 0.090 nan 8.240 nan 0.000 0.439 189 Y N 2.187 122.345 120.300 -0.236 0.000 2.341 189 Y HA 0.487 5.037 4.550 0.000 0.000 0.340 189 Y C -0.155 175.543 175.900 -0.337 0.000 0.997 189 Y CA -1.175 56.831 58.100 -0.157 0.000 1.149 189 Y CB 0.543 38.935 38.460 -0.114 0.000 1.171 189 Y HN 0.558 nan 8.280 nan 0.000 0.494 190 F N 3.086 123.051 119.950 0.026 0.000 2.371 190 F HA 0.476 5.003 4.527 0.000 0.000 0.363 190 F C -0.249 175.451 175.800 -0.167 0.000 1.122 190 F CA -0.854 57.076 58.000 -0.115 0.000 1.129 190 F CB 0.703 39.675 39.000 -0.046 0.000 1.173 190 F HN 0.085 nan 8.300 nan 0.000 0.489 191 V N 4.634 124.421 119.914 -0.213 0.000 2.513 191 V HA 0.412 4.532 4.120 -0.000 0.000 0.299 191 V C -0.658 175.220 176.094 -0.361 0.000 1.035 191 V CA -0.963 61.248 62.300 -0.148 0.000 0.889 191 V CB 1.605 33.388 31.823 -0.066 0.000 0.988 191 V HN 0.396 nan 8.190 nan 0.000 0.440 192 F N 2.601 122.588 119.950 0.062 0.000 2.403 192 F HA 0.541 5.068 4.527 -0.000 0.000 0.355 192 F C 0.769 176.615 175.800 0.076 0.000 1.119 192 F CA -0.557 57.484 58.000 0.069 0.000 1.007 192 F CB 1.822 40.859 39.000 0.061 0.000 1.194 192 F HN 0.566 nan 8.300 nan 0.000 0.443 193 T N 0.330 115.018 114.554 0.224 0.000 2.912 193 T HA 0.845 5.195 4.350 -0.000 0.000 0.280 193 T C -0.207 174.599 174.700 0.177 0.000 0.989 193 T CA -0.665 61.553 62.100 0.197 0.000 0.995 193 T CB 1.758 70.766 68.868 0.234 0.000 1.077 193 T HN 0.505 nan 8.240 nan 0.000 0.531 194 V N -0.979 119.007 119.914 0.120 0.000 3.126 194 V HA 0.640 4.760 4.120 -0.000 0.000 0.314 194 V C -0.451 175.671 176.094 0.046 0.000 1.138 194 V CA -1.434 60.912 62.300 0.077 0.000 1.034 194 V CB 1.473 33.327 31.823 0.052 0.000 1.075 194 V HN 1.152 nan 8.190 nan 0.000 0.442 195 Q N 1.788 121.599 119.800 0.018 0.000 2.288 195 Q HA 0.344 4.684 4.340 -0.000 0.000 0.258 195 Q C -0.042 175.962 176.000 0.007 0.000 0.957 195 Q CA -0.408 55.396 55.803 0.001 0.000 0.919 195 Q CB 0.939 29.673 28.738 -0.008 0.000 1.185 195 Q HN 0.928 nan 8.270 nan 0.000 0.408 196 E N 2.348 122.553 120.200 0.008 0.000 2.254 196 E HA 0.423 4.773 4.350 -0.000 0.000 0.261 196 E C -0.550 176.058 176.600 0.013 0.000 1.051 196 E CA -0.195 56.213 56.400 0.015 0.000 0.902 196 E CB 0.596 30.307 29.700 0.019 0.000 1.168 196 E HN 0.677 nan 8.360 nan 0.000 0.423 204 A N 2.000 124.869 122.820 0.082 0.000 2.019 204 A HA 0.266 4.586 4.320 -0.000 0.000 0.219 204 A C 2.070 179.689 177.584 0.058 0.000 1.164 204 A CA 1.868 53.946 52.037 0.068 0.000 0.644 204 A CB -0.792 18.229 19.000 0.036 0.000 0.805 204 A HN 0.619 nan 8.150 nan 0.000 0.449 205 V N -0.614 119.335 119.914 0.058 0.000 2.255 205 V HA -0.191 3.929 4.120 -0.000 0.000 0.243 205 V C 2.561 178.681 176.094 0.044 0.000 1.038 205 V CA 1.900 64.228 62.300 0.047 0.000 1.008 205 V CB -0.793 31.058 31.823 0.048 0.000 0.645 205 V HN 0.355 nan 8.190 nan 0.000 0.449 206 V N -0.314 119.639 119.914 0.066 0.000 2.332 206 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 206 V C 2.408 178.479 176.094 -0.039 0.000 1.055 206 V CA 1.893 64.211 62.300 0.030 0.000 1.038 206 V CB -0.509 31.362 31.823 0.079 0.000 0.651 206 V HN 0.391 nan 8.190 nan 0.000 0.450 207 V N 0.039 119.953 119.914 -0.000 0.000 2.453 207 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 207 V C 2.952 179.015 176.094 -0.052 0.000 1.048 207 V CA 2.221 64.484 62.300 -0.062 0.000 1.049 207 V CB -0.727 31.103 31.823 0.011 0.000 0.672 207 V HN 0.751 nan 8.190 nan 0.000 0.457 208 E N 0.441 120.633 120.200 -0.014 0.000 2.106 208 E HA -0.315 4.035 4.350 -0.000 0.000 0.192 208 E C 2.029 178.610 176.600 -0.031 0.000 0.984 208 E CA 1.545 57.935 56.400 -0.016 0.000 0.806 208 E CB -0.564 29.137 29.700 0.002 0.000 0.750 208 E HN 0.908 nan 8.360 nan 0.000 0.458 209 Q N -0.548 119.232 119.800 -0.033 0.000 2.137 209 Q HA 0.127 4.467 4.340 -0.000 0.000 0.198 209 Q C 2.229 178.174 176.000 -0.092 0.000 0.960 209 Q CA 1.365 57.146 55.803 -0.036 0.000 0.847 209 Q CB -0.099 28.643 28.738 0.006 0.000 0.915 209 Q HN 0.505 nan 8.270 nan 0.000 0.448 210 L N 0.003 121.125 121.223 -0.167 0.000 2.463 210 L HA 0.197 4.537 4.340 -0.000 0.000 0.219 210 L C 0.172 176.910 176.870 -0.219 0.000 1.088 210 L CA -0.212 54.444 54.840 -0.308 0.000 0.849 210 L CB 0.098 41.823 42.059 -0.557 0.000 1.012 210 L HN 0.091 nan 8.230 nan 0.000 0.468 211 K N 0.696 121.006 120.400 -0.151 0.000 3.730 211 K HA -0.153 4.167 4.320 -0.000 0.000 0.276 211 K C -2.304 174.225 176.600 -0.118 0.000 0.904 211 K CA -0.253 55.969 56.287 -0.108 0.000 0.741 211 K CB -1.362 31.097 32.500 -0.068 0.000 1.542 211 K HN 0.230 nan 8.250 nan 0.000 0.446 212 P HA 0.050 nan 4.420 nan 0.000 0.277 212 P C 0.638 177.861 177.300 -0.129 0.000 1.240 212 P CA -0.197 62.814 63.100 -0.148 0.000 0.798 212 P CB 0.962 32.532 31.700 -0.217 0.000 0.979 213 T N 0.173 114.652 114.554 -0.125 0.000 2.777 213 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 213 T C 0.912 175.532 174.700 -0.134 0.000 1.040 213 T CA 1.250 63.271 62.100 -0.132 0.000 1.141 213 T CB -0.424 68.338 68.868 -0.177 0.000 0.868 213 T HN 0.794 nan 8.240 nan 0.000 0.444 214 C N -0.647 118.561 119.300 -0.153 0.000 3.306 214 C HA 0.912 5.372 4.460 -0.000 0.000 0.335 214 C C -1.307 173.567 174.990 -0.193 0.000 1.382 214 C CA -1.540 57.387 59.018 -0.153 0.000 1.254 214 C CB 1.172 28.834 27.740 -0.130 0.000 1.555 214 C HN 0.446 nan 8.230 nan 0.000 0.463 215 A N 0.636 123.334 122.820 -0.204 0.000 2.454 215 A HA 0.922 5.242 4.320 -0.000 0.000 0.302 215 A C -1.246 176.207 177.584 -0.218 0.000 1.079 215 A CA -0.643 51.240 52.037 -0.258 0.000 0.731 215 A CB 1.074 19.849 19.000 -0.374 0.000 1.299 215 A HN 1.030 nan 8.150 nan 0.000 0.413 216 I N 1.755 122.189 120.570 -0.227 0.000 2.410 216 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 216 I C -0.881 175.105 176.117 -0.219 0.000 1.009 216 I CA -0.803 60.376 61.300 -0.202 0.000 1.111 216 I CB 1.981 39.877 38.000 -0.174 0.000 1.262 216 I HN 0.317 nan 8.210 nan 0.000 0.443 217 V N 7.283 127.046 119.914 -0.251 0.000 2.383 217 V HA 0.271 4.391 4.120 -0.000 0.000 0.275 217 V C 0.117 176.111 176.094 -0.166 0.000 1.036 217 V CA -0.651 61.504 62.300 -0.242 0.000 0.889 217 V CB 1.644 33.219 31.823 -0.413 0.000 0.985 217 V HN 0.372 nan 8.190 nan 0.000 0.459 218 V N 5.812 125.631 119.914 -0.159 0.000 2.318 218 V HA 0.411 4.531 4.120 -0.000 0.000 0.271 218 V C 0.219 176.253 176.094 -0.100 0.000 1.030 218 V CA -0.285 61.948 62.300 -0.111 0.000 0.844 218 V CB 0.713 32.472 31.823 -0.106 0.000 1.015 218 V HN 0.948 nan 8.190 nan 0.000 0.460 219 E N 2.220 122.410 120.200 -0.016 0.000 2.370 219 E HA 0.653 5.003 4.350 -0.000 0.000 0.259 219 E C -0.876 175.768 176.600 0.073 0.000 0.947 219 E CA -0.869 55.562 56.400 0.052 0.000 0.809 219 E CB 2.201 31.991 29.700 0.150 0.000 1.300 219 E HN 0.536 nan 8.360 nan 0.000 0.419 220 T N 0.577 115.196 114.554 0.109 0.000 2.824 220 T HA 0.327 4.677 4.350 -0.000 0.000 0.282 220 T C -0.787 173.970 174.700 0.095 0.000 0.993 220 T CA -0.522 61.636 62.100 0.098 0.000 0.967 220 T CB 1.553 70.495 68.868 0.123 0.000 0.960 220 T HN 0.300 nan 8.240 nan 0.000 0.441 221 T N 2.650 117.243 114.554 0.065 0.000 2.770 221 T HA 0.516 4.866 4.350 -0.000 0.000 0.283 221 T C -0.502 174.194 174.700 -0.007 0.000 0.988 221 T CA -0.421 61.710 62.100 0.051 0.000 0.957 221 T CB 0.389 69.295 68.868 0.063 0.000 0.930 221 T HN 0.534 nan 8.240 nan 0.000 0.443 222 T N 4.490 119.012 114.554 -0.053 0.000 2.771 222 T HA 0.709 5.059 4.350 -0.000 0.000 0.281 222 T C 0.080 174.696 174.700 -0.139 0.000 0.982 222 T CA -0.599 61.374 62.100 -0.211 0.000 0.978 222 T CB 1.263 69.781 68.868 -0.583 0.000 0.930 222 T HN 0.825 nan 8.240 nan 0.000 0.447 223 A N 1.741 124.497 122.820 -0.107 0.000 2.269 223 A HA 0.835 5.155 4.320 -0.000 0.000 0.319 223 A C 1.245 178.872 177.584 0.071 0.000 1.110 223 A CA -0.096 51.944 52.037 0.006 0.000 0.847 223 A CB 0.095 19.105 19.000 0.017 0.000 1.161 223 A HN 1.588 nan 8.150 nan 0.000 0.497 224 G N 0.490 109.376 108.800 0.144 0.000 2.132 224 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.234 224 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.234 224 G C 0.527 175.602 174.900 0.291 0.000 0.989 224 G CA 0.998 46.212 45.100 0.190 0.000 0.676 224 G HN 0.966 nan 8.290 nan 0.000 0.522 225 D N 0.535 121.132 120.400 0.329 0.000 2.106 225 D HA -0.118 4.522 4.640 -0.000 0.000 0.191 225 D C 1.006 177.357 176.300 0.085 0.000 0.997 225 D CA 1.707 55.860 54.000 0.254 0.000 0.834 225 D CB 0.005 40.941 40.800 0.226 0.000 0.956 225 D HN 0.436 nan 8.370 nan 0.000 0.448 226 N N -0.757 117.996 118.700 0.087 0.000 2.546 226 N HA 0.230 4.970 4.740 -0.000 0.000 0.238 226 N C -2.182 173.362 175.510 0.056 0.000 0.984 226 N CA -1.904 51.177 53.050 0.053 0.000 0.935 226 N CB 1.770 40.287 38.487 0.050 0.000 1.122 226 N HN -0.124 nan 8.380 nan 0.000 0.510 227 P HA -0.063 nan 4.420 nan 0.000 0.217 227 P C 1.059 178.380 177.300 0.036 0.000 1.150 227 P CA 1.445 64.570 63.100 0.042 0.000 0.832 227 P CB 0.262 31.979 31.700 0.028 0.000 0.787 228 E N -0.005 120.213 120.200 0.030 0.000 2.153 228 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 228 E C 1.623 178.244 176.600 0.033 0.000 0.988 228 E CA 1.140 57.557 56.400 0.027 0.000 0.811 228 E CB -1.272 28.441 29.700 0.022 0.000 0.746 228 E HN 0.261 nan 8.360 nan 0.000 0.466 229 L N 0.198 121.446 121.223 0.041 0.000 3.289 229 L HA 0.269 4.609 4.340 -0.000 0.000 0.291 229 L C 0.648 177.555 176.870 0.060 0.000 1.279 229 L CA -0.366 54.502 54.840 0.048 0.000 1.025 229 L CB 0.836 42.922 42.059 0.046 0.000 1.413 229 L HN 0.265 nan 8.230 nan 0.000 0.593 230 E N 1.855 122.092 120.200 0.061 0.000 2.415 230 E HA -0.030 4.320 4.350 -0.000 0.000 0.262 230 E C -0.270 176.376 176.600 0.076 0.000 1.038 230 E CA -0.100 56.343 56.400 0.072 0.000 0.921 230 E CB 0.879 30.621 29.700 0.071 0.000 0.950 230 E HN 0.051 nan 8.360 nan 0.000 0.438 231 E N 3.158 123.412 120.200 0.091 0.000 2.073 231 E HA 0.141 4.491 4.350 -0.000 0.000 0.269 231 E C -0.251 176.405 176.600 0.094 0.000 0.917 231 E CA -0.122 56.340 56.400 0.103 0.000 0.757 231 E CB 0.628 30.418 29.700 0.149 0.000 1.111 231 E HN 0.457 nan 8.360 nan 0.000 0.410 232 R N 3.395 123.921 120.500 0.044 0.000 2.317 232 R HA 0.170 4.510 4.340 -0.000 0.000 0.208 232 R C 1.338 177.614 176.300 -0.040 0.000 0.914 232 R CA 0.337 56.454 56.100 0.029 0.000 1.060 232 R CB 0.436 30.719 30.300 -0.029 0.000 1.015 232 R HN 0.327 nan 8.270 nan 0.000 0.498 233 K N -0.358 119.954 120.400 -0.148 0.000 2.380 233 K HA 0.062 4.382 4.320 -0.000 0.000 0.200 233 K C -0.327 176.057 176.600 -0.360 0.000 1.201 233 K CA 0.049 56.065 56.287 -0.451 0.000 0.916 233 K CB 0.491 32.467 32.500 -0.873 0.000 1.187 233 K HN 0.036 nan 8.250 nan 0.000 0.498 234 W N 2.141 123.533 121.300 0.153 0.000 1.818 234 W HA 0.533 5.193 4.660 0.000 0.000 0.334 234 W C -0.325 176.195 176.519 0.003 0.000 0.753 234 W CA -0.874 56.519 57.345 0.081 0.000 1.826 234 W CB 0.783 30.270 29.460 0.045 0.000 2.001 234 W HN 0.067 nan 8.180 nan 0.000 0.324 235 A N 0.093 122.899 122.820 -0.024 0.000 2.567 235 A HA 0.799 5.119 4.320 -0.000 0.000 0.289 235 A C -0.366 176.842 177.584 -0.626 0.000 1.177 235 A CA -0.831 51.071 52.037 -0.226 0.000 0.694 235 A CB 0.825 19.751 19.000 -0.123 0.000 1.292 235 A HN -0.040 nan 8.150 nan 0.000 0.425 236 T N 2.282 116.618 114.554 -0.362 0.000 2.779 236 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 236 T C -0.468 174.033 174.700 -0.333 0.000 0.938 236 T CA 0.278 62.216 62.100 -0.271 0.000 1.119 236 T CB -0.301 68.524 68.868 -0.072 0.000 0.891 236 T HN 0.473 nan 8.240 nan 0.000 0.526 237 H N 2.087 121.170 119.070 0.022 0.000 2.499 237 H HA 0.363 4.920 4.556 0.000 0.000 0.340 237 H C 0.327 175.657 175.328 0.003 0.000 1.148 237 H CA -1.009 55.040 56.048 0.003 0.000 1.215 237 H CB 1.090 30.842 29.762 -0.017 0.000 1.529 237 H HN 0.444 nan 8.280 nan 0.000 0.510 238 L N 1.252 122.562 121.223 0.144 0.000 2.499 238 L HA 0.082 4.422 4.340 -0.000 0.000 0.273 238 L C 1.411 178.318 176.870 0.061 0.000 1.195 238 L CA 1.037 55.921 54.840 0.074 0.000 0.882 238 L CB 0.296 42.384 42.059 0.050 0.000 1.133 238 L HN 1.094 nan 8.230 nan 0.000 0.483 239 G N 1.964 110.791 108.800 0.045 0.000 2.258 239 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.233 239 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.233 239 G C 0.583 175.500 174.900 0.030 0.000 1.006 239 G CA 0.139 45.257 45.100 0.029 0.000 0.620 239 G HN 0.649 nan 8.290 nan 0.000 0.511 240 D N 1.624 122.052 120.400 0.048 0.000 2.340 240 D HA 0.457 5.097 4.640 -0.000 0.000 0.220 240 D C 1.521 177.835 176.300 0.024 0.000 1.039 240 D CA 1.892 55.911 54.000 0.031 0.000 0.866 240 D CB 0.055 40.889 40.800 0.057 0.000 0.913 240 D HN 1.598 nan 8.370 nan 0.000 0.523 241 G N 1.068 109.894 108.800 0.044 0.000 2.655 241 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.680 241 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.680 241 G C -2.775 172.172 174.900 0.078 0.000 1.302 241 G CA -1.109 44.028 45.100 0.062 0.000 0.872 241 G HN -0.081 nan 8.290 nan 0.000 0.540 242 P HA 0.448 nan 4.420 nan 0.000 0.269 242 P C 0.078 177.454 177.300 0.127 0.000 1.209 242 P CA 0.797 63.945 63.100 0.080 0.000 0.776 242 P CB 0.889 32.619 31.700 0.050 0.000 0.876 243 A N 4.222 127.109 122.820 0.112 0.000 2.301 243 A HA 0.502 4.822 4.320 -0.000 0.000 0.298 243 A C 0.210 177.890 177.584 0.159 0.000 1.185 243 A CA -0.722 51.403 52.037 0.146 0.000 0.830 243 A CB -0.198 18.873 19.000 0.118 0.000 1.112 243 A HN 0.480 nan 8.150 nan 0.000 0.508 244 I N 2.668 123.368 120.570 0.217 0.000 2.328 244 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 244 I C 0.174 176.511 176.117 0.366 0.000 1.012 244 I CA -0.223 61.197 61.300 0.200 0.000 1.195 244 I CB 1.561 39.585 38.000 0.041 0.000 1.350 244 I HN 0.556 nan 8.210 nan 0.000 0.464 245 T N 5.923 120.672 114.554 0.324 0.000 2.870 245 T HA 0.040 4.390 4.350 -0.000 0.000 0.300 245 T C 0.563 175.548 174.700 0.476 0.000 0.989 245 T CA 0.136 62.456 62.100 0.366 0.000 1.139 245 T CB 0.963 70.018 68.868 0.312 0.000 0.920 245 T HN 0.448 nan 8.240 nan 0.000 0.537 246 F N 2.593 122.677 119.950 0.223 0.000 2.437 246 F HA 0.331 4.858 4.527 0.000 0.000 0.288 246 F C 0.179 176.029 175.800 0.083 0.000 1.085 246 F CA -0.064 57.904 58.000 -0.052 0.000 1.430 246 F CB 0.400 39.230 39.000 -0.282 0.000 1.120 246 F HN 0.607 nan 8.300 nan 0.000 0.556 247 Y N -0.080 120.280 120.300 0.100 0.000 2.457 247 Y HA 0.313 4.863 4.550 -0.000 0.000 0.343 247 Y C 0.118 176.104 175.900 0.143 0.000 0.994 247 Y CA -1.025 57.099 58.100 0.040 0.000 1.031 247 Y CB 0.679 39.192 38.460 0.089 0.000 1.246 247 Y HN 0.098 nan 8.280 nan 0.000 0.449 248 H N 4.022 122.702 119.070 -0.650 0.000 3.400 248 H HA 0.090 4.646 4.556 -0.000 0.000 0.251 248 H C 1.509 176.448 175.328 -0.650 0.000 1.040 248 H CA 1.430 57.215 56.048 -0.437 0.000 1.175 248 H CB 0.817 30.535 29.762 -0.073 0.000 1.487 248 H HN 0.776 nan 8.280 nan 0.000 0.505 249 R N -1.547 118.423 120.500 -0.883 0.000 4.037 249 R HA -0.193 4.147 4.340 -0.000 0.000 0.418 249 R C 1.590 177.754 176.300 -0.227 0.000 0.701 249 R CA 2.061 57.859 56.100 -0.504 0.000 1.660 249 R CB -3.188 26.934 30.300 -0.297 0.000 2.238 249 R HN 0.482 nan 8.270 nan 0.000 0.429 250 G N -1.027 107.678 108.800 -0.159 0.000 2.595 250 G HA2 0.409 4.369 3.960 -0.000 0.000 0.213 250 G HA3 0.409 4.369 3.960 -0.000 0.000 0.213 250 G C 0.131 174.671 174.900 -0.599 0.000 1.141 250 G CA 0.632 45.515 45.100 -0.361 0.000 0.806 250 G HN 0.646 nan 8.290 nan 0.000 0.530 251 Y N -0.430 119.817 120.300 -0.088 0.000 2.425 251 Y HA 0.493 5.043 4.550 -0.000 0.000 0.344 251 Y C -0.277 175.568 175.900 -0.091 0.000 0.969 251 Y CA -1.399 56.627 58.100 -0.123 0.000 1.052 251 Y CB 2.215 40.544 38.460 -0.218 0.000 1.215 251 Y HN -0.205 nan 8.280 nan 0.000 0.451 252 V N 5.394 125.372 119.914 0.106 0.000 2.381 252 V HA 0.119 4.239 4.120 -0.000 0.000 0.257 252 V C 0.170 176.282 176.094 0.030 0.000 1.057 252 V CA 0.034 62.359 62.300 0.041 0.000 1.013 252 V CB -0.677 31.165 31.823 0.033 0.000 1.069 252 V HN 0.568 nan 8.190 nan 0.000 0.484 253 I N 8.226 128.795 120.570 -0.002 0.000 2.377 253 I HA 0.281 4.451 4.170 -0.000 0.000 0.282 253 I C -1.779 174.302 176.117 -0.060 0.000 1.091 253 I CA -1.616 59.673 61.300 -0.019 0.000 1.207 253 I CB 0.966 38.958 38.000 -0.013 0.000 1.429 253 I HN 0.438 nan 8.210 nan 0.000 0.491 254 P HA -0.015 nan 4.420 nan 0.000 0.269 254 P C 0.827 178.124 177.300 -0.006 0.000 1.215 254 P CA -0.141 62.941 63.100 -0.030 0.000 0.780 254 P CB 1.306 32.999 31.700 -0.012 0.000 0.898 255 K N 1.918 122.315 120.400 -0.006 0.000 2.103 255 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 255 K C 1.825 178.501 176.600 0.127 0.000 1.048 255 K CA 2.098 58.425 56.287 0.067 0.000 0.930 255 K CB -0.955 31.585 32.500 0.067 0.000 0.716 255 K HN 0.550 nan 8.250 nan 0.000 0.444 256 E N 0.366 120.606 120.200 0.066 0.000 2.085 256 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 256 E C 2.001 178.624 176.600 0.038 0.000 0.994 256 E CA 1.884 58.312 56.400 0.046 0.000 0.801 256 E CB -0.248 29.461 29.700 0.016 0.000 0.743 256 E HN 0.521 nan 8.360 nan 0.000 0.453 257 I N -0.273 120.319 120.570 0.036 0.000 2.233 257 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 257 I C 2.095 178.233 176.117 0.035 0.000 1.093 257 I CA 0.730 62.037 61.300 0.013 0.000 1.380 257 I CB -0.226 37.772 38.000 -0.004 0.000 1.067 257 I HN 0.078 nan 8.210 nan 0.000 0.413 258 F N 1.988 121.919 119.950 -0.032 0.000 2.091 258 F HA -0.355 4.171 4.527 -0.000 0.000 0.299 258 F C 2.632 178.433 175.800 0.002 0.000 1.103 258 F CA 2.201 60.202 58.000 0.001 0.000 1.228 258 F CB -0.319 38.706 39.000 0.041 0.000 0.984 258 F HN 0.002 nan 8.300 nan 0.000 0.477 259 Q N 0.055 119.900 119.800 0.074 0.000 2.119 259 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 259 Q C 2.096 178.019 176.000 -0.129 0.000 0.972 259 Q CA 2.390 58.178 55.803 -0.024 0.000 0.847 259 Q CB -0.706 28.100 28.738 0.113 0.000 0.903 259 Q HN 0.437 nan 8.270 nan 0.000 0.433 260 T N 0.514 115.011 114.554 -0.095 0.000 2.746 260 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 260 T C 1.692 176.287 174.700 -0.175 0.000 1.039 260 T CA 1.455 63.492 62.100 -0.106 0.000 1.142 260 T CB -0.224 68.602 68.868 -0.071 0.000 0.866 260 T HN 0.269 nan 8.240 nan 0.000 0.444 261 I N 0.646 121.077 120.570 -0.232 0.000 2.179 261 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 261 I C 2.486 178.340 176.117 -0.437 0.000 1.088 261 I CA 0.923 62.048 61.300 -0.291 0.000 1.357 261 I CB -0.497 37.333 38.000 -0.285 0.000 1.051 261 I HN 0.084 nan 8.210 nan 0.000 0.409 262 V N 0.957 120.520 119.914 -0.585 0.000 2.295 262 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 262 V C 2.056 177.846 176.094 -0.507 0.000 1.049 262 V CA 2.110 63.950 62.300 -0.767 0.000 1.024 262 V CB -0.662 30.762 31.823 -0.665 0.000 0.648 262 V HN 0.393 nan 8.190 nan 0.000 0.447 263 D N -0.295 119.934 120.400 -0.286 0.000 2.144 263 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 263 D C 2.289 178.502 176.300 -0.145 0.000 0.984 263 D CA 1.710 55.616 54.000 -0.157 0.000 0.834 263 D CB -0.506 40.240 40.800 -0.091 0.000 0.955 263 D HN 0.379 nan 8.370 nan 0.000 0.465 264 T N 0.575 115.029 114.554 -0.168 0.000 2.720 264 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 264 T C 1.991 176.612 174.700 -0.130 0.000 1.037 264 T CA 1.569 63.592 62.100 -0.128 0.000 1.144 264 T CB -0.326 68.465 68.868 -0.128 0.000 0.864 264 T HN 0.207 nan 8.240 nan 0.000 0.444 265 A N 1.801 124.488 122.820 -0.221 0.000 1.858 265 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 265 A C 2.265 179.825 177.584 -0.040 0.000 1.190 265 A CA 1.773 53.704 52.037 -0.178 0.000 0.617 265 A CB -0.500 18.238 19.000 -0.437 0.000 0.827 265 A HN 0.466 nan 8.150 nan 0.000 0.443 266 K N -0.271 120.098 120.400 -0.051 0.000 2.097 266 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 266 K C 1.425 178.048 176.600 0.039 0.000 1.049 266 K CA 1.489 57.824 56.287 0.080 0.000 0.933 266 K CB -0.191 32.363 32.500 0.090 0.000 0.717 266 K HN 0.393 nan 8.250 nan 0.000 0.442 267 N N 0.613 119.311 118.700 -0.003 0.000 2.494 267 N HA -0.049 4.691 4.740 -0.000 0.000 0.182 267 N C 0.572 176.082 175.510 0.000 0.000 1.076 267 N CA 0.691 53.740 53.050 -0.001 0.000 0.908 267 N CB 0.083 38.562 38.487 -0.014 0.000 0.967 267 N HN 0.240 nan 8.380 nan 0.000 0.449 268 N N 0.845 119.544 118.700 -0.001 0.000 2.203 268 N HA 0.001 4.741 4.740 -0.000 0.000 0.207 268 N C -0.879 174.642 175.510 0.019 0.000 1.130 268 N CA 0.027 53.078 53.050 0.002 0.000 0.861 268 N CB 0.739 39.220 38.487 -0.010 0.000 1.005 268 N HN -0.006 nan 8.380 nan 0.000 0.507 269 D N 1.051 121.473 120.400 0.036 0.000 2.723 269 D HA -0.169 4.471 4.640 -0.000 0.000 0.236 269 D C -0.253 176.083 176.300 0.059 0.000 1.138 269 D CA 0.774 54.803 54.000 0.049 0.000 0.676 269 D CB -1.510 39.309 40.800 0.032 0.000 1.069 269 D HN 0.433 nan 8.370 nan 0.000 0.430 270 I N 0.708 121.328 120.570 0.082 0.000 2.321 270 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 270 I C -1.973 174.254 176.117 0.183 0.000 0.998 270 I CA -1.910 59.445 61.300 0.093 0.000 1.227 270 I CB 1.388 39.422 38.000 0.057 0.000 1.368 270 I HN -0.327 nan 8.210 nan 0.000 0.466 271 P HA 0.194 nan 4.420 nan 0.000 0.271 271 P C -1.003 176.419 177.300 0.204 0.000 1.216 271 P CA 0.154 63.319 63.100 0.108 0.000 0.776 271 P CB 0.347 32.069 31.700 0.037 0.000 0.881 272 F N -0.466 119.489 119.950 0.007 0.000 2.711 272 F HA 0.703 5.230 4.527 0.000 0.000 0.313 272 F C -0.885 174.932 175.800 0.029 0.000 1.141 272 F CA -1.113 56.892 58.000 0.009 0.000 0.941 272 F CB 1.310 40.302 39.000 -0.012 0.000 1.349 272 F HN 0.421 nan 8.300 nan 0.000 0.464 276 R N 3.353 123.897 120.500 0.073 0.000 2.409 276 R HA 0.465 4.805 4.340 -0.000 0.000 0.313 276 R C -0.878 175.450 176.300 0.048 0.000 0.953 276 R CA -0.969 55.167 56.100 0.061 0.000 0.849 276 R CB 1.972 32.301 30.300 0.049 0.000 1.171 276 R HN 0.564 nan 8.270 nan 0.000 0.458 277 R N 2.272 122.809 120.500 0.062 0.000 2.534 277 R HA 0.421 4.761 4.340 -0.000 0.000 0.301 277 R C -0.248 176.090 176.300 0.062 0.000 0.961 277 R CA -0.163 55.971 56.100 0.057 0.000 0.871 277 R CB 1.666 31.999 30.300 0.056 0.000 1.170 277 R HN 0.788 nan 8.270 nan 0.000 0.446 293 G N 0.560 109.478 108.800 0.197 0.000 2.176 293 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.232 293 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.232 293 G C -0.147 174.792 174.900 0.066 0.000 0.986 293 G CA 0.170 45.328 45.100 0.096 0.000 0.643 293 G HN 0.994 nan 8.290 nan 0.000 0.522 294 V N -2.416 117.546 119.914 0.078 0.000 2.815 294 V HA 0.894 5.014 4.120 -0.000 0.000 0.314 294 V C -2.301 173.802 176.094 0.016 0.000 1.064 294 V CA -2.900 59.406 62.300 0.009 0.000 0.952 294 V CB 1.714 33.501 31.823 -0.061 0.000 1.020 294 V HN 0.007 nan 8.190 nan 0.000 0.439 295 P HA 0.404 nan 4.420 nan 0.000 0.261 295 P C -0.410 176.866 177.300 -0.040 0.000 1.183 295 P CA 0.781 63.868 63.100 -0.021 0.000 0.761 295 P CB 0.453 32.129 31.700 -0.041 0.000 0.785 296 A N 2.949 125.752 122.820 -0.028 0.000 2.527 296 A HA 0.843 5.163 4.320 -0.000 0.000 0.293 296 A C -0.354 177.183 177.584 -0.079 0.000 1.117 296 A CA -0.368 51.620 52.037 -0.082 0.000 0.723 296 A CB 1.809 20.741 19.000 -0.115 0.000 1.313 296 A HN 0.529 nan 8.150 nan 0.000 0.411 297 G N -0.849 107.879 108.800 -0.120 0.000 2.481 297 G HA2 0.608 4.568 3.960 -0.000 0.000 0.315 297 G HA3 0.608 4.568 3.960 -0.000 0.000 0.315 297 G C -1.482 173.339 174.900 -0.132 0.000 1.231 297 G CA -0.564 44.489 45.100 -0.078 0.000 0.968 297 G HN 1.067 nan 8.290 nan 0.000 0.482 298 V N 1.461 121.343 119.914 -0.053 0.000 2.531 298 V HA 0.521 4.641 4.120 -0.000 0.000 0.301 298 V C -0.463 175.644 176.094 0.020 0.000 1.034 298 V CA -0.534 61.735 62.300 -0.051 0.000 0.865 298 V CB 1.542 33.373 31.823 0.013 0.000 0.995 298 V HN 0.632 nan 8.190 nan 0.000 0.424 299 I N 3.115 123.680 120.570 -0.008 0.000 2.436 299 I HA 0.582 4.752 4.170 -0.000 0.000 0.289 299 I C -0.212 175.919 176.117 0.024 0.000 1.010 299 I CA -0.091 61.214 61.300 0.009 0.000 1.098 299 I CB 2.265 40.245 38.000 -0.034 0.000 1.266 299 I HN 0.555 nan 8.210 nan 0.000 0.434 300 S N 2.931 118.663 115.700 0.054 0.000 2.521 300 S HA 0.459 4.929 4.470 -0.000 0.000 0.295 300 S C -0.356 174.272 174.600 0.046 0.000 1.098 300 S CA -0.655 57.580 58.200 0.058 0.000 0.999 300 S CB 2.002 65.257 63.200 0.091 0.000 1.034 300 S HN 0.525 nan 8.310 nan 0.000 0.483 301 T N 5.082 119.658 114.554 0.037 0.000 2.794 301 T HA 0.352 4.702 4.350 -0.000 0.000 0.296 301 T C -2.468 172.256 174.700 0.040 0.000 0.949 301 T CA -1.019 61.102 62.100 0.035 0.000 1.101 301 T CB 0.479 69.370 68.868 0.038 0.000 0.905 301 T HN 0.273 nan 8.240 nan 0.000 0.516 302 P HA 0.459 nan 4.420 nan 0.000 0.271 302 P C -1.166 176.143 177.300 0.015 0.000 1.218 302 P CA -0.355 62.760 63.100 0.026 0.000 0.780 302 P CB 0.608 32.327 31.700 0.033 0.000 0.901 303 A N 2.495 125.313 122.820 -0.004 0.000 2.556 303 A HA 0.813 5.133 4.320 -0.000 0.000 0.294 303 A C -1.046 176.499 177.584 -0.065 0.000 1.091 303 A CA -0.711 51.319 52.037 -0.011 0.000 0.704 303 A CB 1.664 20.665 19.000 0.001 0.000 1.300 303 A HN 0.519 nan 8.150 nan 0.000 0.406 304 R N 0.815 121.283 120.500 -0.052 0.000 2.575 304 R HA 0.556 4.896 4.340 -0.000 0.000 0.293 304 R C -1.735 174.534 176.300 -0.050 0.000 0.983 304 R CA -0.509 55.556 56.100 -0.058 0.000 0.887 304 R CB 0.896 31.211 30.300 0.026 0.000 1.184 304 R HN 0.701 nan 8.270 nan 0.000 0.445 305 Y N 3.626 123.959 120.300 0.056 0.000 2.578 305 Y HA 0.005 4.555 4.550 -0.000 0.000 0.339 305 Y C 0.988 176.899 175.900 0.019 0.000 1.231 305 Y CA 0.247 58.365 58.100 0.030 0.000 1.461 305 Y CB 0.622 39.092 38.460 0.016 0.000 1.323 305 Y HN 0.635 nan 8.280 nan 0.000 0.590 306 I N 1.114 121.801 120.570 0.194 0.000 3.632 306 I HA 0.227 4.397 4.170 -0.000 0.000 0.246 306 I C 0.636 176.787 176.117 0.057 0.000 1.125 306 I CA 0.997 62.354 61.300 0.094 0.000 1.519 306 I CB -0.129 37.904 38.000 0.054 0.000 1.555 306 I HN 0.621 nan 8.210 nan 0.000 0.452 307 H N -0.118 118.969 119.070 0.028 0.000 2.808 307 H HA 0.717 5.273 4.556 -0.000 0.000 0.268 307 H C 0.104 175.388 175.328 -0.074 0.000 1.306 307 H CA -0.041 55.993 56.048 -0.024 0.000 1.565 307 H CB -0.118 29.628 29.762 -0.028 0.000 1.632 307 H HN 0.257 nan 8.280 nan 0.000 0.525 308 S N 3.259 118.880 115.700 -0.131 0.000 2.715 308 S HA -0.022 4.448 4.470 -0.000 0.000 0.318 308 S C -0.351 174.070 174.600 -0.299 0.000 1.242 308 S CA -0.134 57.914 58.200 -0.255 0.000 1.044 308 S CB 0.611 63.564 63.200 -0.412 0.000 0.760 308 S HN 0.793 nan 8.310 nan 0.000 0.501 309 P HA -0.035 nan 4.420 nan 0.000 0.226 309 P C -0.166 177.025 177.300 -0.182 0.000 1.153 309 P CA 0.465 63.271 63.100 -0.489 0.000 0.777 309 P CB 0.012 31.247 31.700 -0.775 0.000 0.794 310 N N 0.874 119.503 118.700 -0.119 0.000 2.525 310 N HA 0.204 4.944 4.740 -0.000 0.000 0.271 310 N C 0.601 176.158 175.510 0.078 0.000 1.194 310 N CA 0.267 53.276 53.050 -0.068 0.000 0.964 310 N CB 0.794 39.233 38.487 -0.080 0.000 1.126 310 N HN 0.212 nan 8.380 nan 0.000 0.452 311 S N 0.016 115.724 115.700 0.014 0.000 2.720 311 S HA 0.752 5.222 4.470 -0.000 0.000 0.287 311 S C -0.690 174.021 174.600 0.185 0.000 1.168 311 S CA -0.853 57.405 58.200 0.097 0.000 0.832 311 S CB 1.075 64.278 63.200 0.006 0.000 1.166 311 S HN 0.357 nan 8.310 nan 0.000 0.493 312 I N 1.390 122.081 120.570 0.202 0.000 2.498 312 I HA 0.566 4.736 4.170 -0.000 0.000 0.290 312 I C -0.665 175.542 176.117 0.151 0.000 1.032 312 I CA -0.982 60.445 61.300 0.212 0.000 1.073 312 I CB 1.810 39.865 38.000 0.092 0.000 1.251 312 I HN 0.828 nan 8.210 nan 0.000 0.426 313 I N 0.859 121.461 120.570 0.053 0.000 2.846 313 I HA 0.591 4.761 4.170 -0.000 0.000 0.307 313 I C -0.959 175.123 176.117 -0.058 0.000 1.053 313 I CA -0.596 60.654 61.300 -0.083 0.000 1.050 313 I CB 2.236 40.053 38.000 -0.305 0.000 1.239 313 I HN 0.482 nan 8.210 nan 0.000 0.439 314 D N 4.436 124.822 120.400 -0.024 0.000 2.232 314 D HA 0.292 4.932 4.640 -0.000 0.000 0.242 314 D C 0.778 177.083 176.300 0.008 0.000 1.093 314 D CA -0.390 53.607 54.000 -0.005 0.000 0.845 314 D CB 1.945 42.754 40.800 0.016 0.000 1.124 314 D HN 0.735 nan 8.370 nan 0.000 0.467 315 L N 3.532 124.752 121.223 -0.005 0.000 2.201 315 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 315 L C 2.039 178.962 176.870 0.088 0.000 1.105 315 L CA 0.479 55.331 54.840 0.021 0.000 0.775 315 L CB -0.323 41.719 42.059 -0.028 0.000 0.913 315 L HN 0.420 nan 8.230 nan 0.000 0.440 316 N N 0.060 118.794 118.700 0.057 0.000 2.188 316 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 316 N C 1.382 176.934 175.510 0.069 0.000 1.018 316 N CA 1.242 54.327 53.050 0.058 0.000 0.858 316 N CB -0.203 38.304 38.487 0.035 0.000 0.989 316 N HN 0.322 nan 8.380 nan 0.000 0.426 317 D N 0.171 120.612 120.400 0.069 0.000 2.097 317 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 317 D C 1.831 178.176 176.300 0.074 0.000 0.989 317 D CA 0.698 54.736 54.000 0.063 0.000 0.827 317 D CB -0.544 40.290 40.800 0.056 0.000 0.966 317 D HN 0.305 nan 8.370 nan 0.000 0.456 318 Y N 1.982 122.266 120.300 -0.027 0.000 2.114 318 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 318 Y C 2.108 178.000 175.900 -0.013 0.000 1.165 318 Y CA 1.730 59.811 58.100 -0.033 0.000 1.148 318 Y CB 0.095 38.520 38.460 -0.058 0.000 0.972 318 Y HN -0.134 nan 8.280 nan 0.000 0.504 319 E N 0.186 120.471 120.200 0.142 0.000 2.106 319 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 319 E C 1.831 178.413 176.600 -0.030 0.000 0.984 319 E CA 1.052 57.486 56.400 0.056 0.000 0.806 319 E CB -0.395 29.367 29.700 0.102 0.000 0.750 319 E HN 0.604 nan 8.360 nan 0.000 0.458 320 N N 0.149 118.843 118.700 -0.010 0.000 2.270 320 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 320 N C 1.758 177.242 175.510 -0.042 0.000 1.016 320 N CA 1.059 54.104 53.050 -0.009 0.000 0.870 320 N CB -0.217 38.286 38.487 0.026 0.000 0.979 320 N HN 0.131 nan 8.380 nan 0.000 0.431 321 T N 1.400 115.903 114.554 -0.085 0.000 2.708 321 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 321 T C 1.909 176.518 174.700 -0.151 0.000 1.037 321 T CA 1.066 63.096 62.100 -0.116 0.000 1.146 321 T CB -0.002 68.770 68.868 -0.160 0.000 0.865 321 T HN 0.296 nan 8.240 nan 0.000 0.435 322 K N 1.216 121.474 120.400 -0.237 0.000 2.063 322 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 322 K C 2.249 178.795 176.600 -0.091 0.000 1.048 322 K CA 1.372 57.544 56.287 -0.193 0.000 0.928 322 K CB -0.087 32.263 32.500 -0.249 0.000 0.713 322 K HN 0.224 nan 8.250 nan 0.000 0.442 323 K N 0.474 120.833 120.400 -0.069 0.000 2.032 323 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 323 K C 2.184 178.762 176.600 -0.036 0.000 1.048 323 K CA 1.348 57.613 56.287 -0.036 0.000 0.927 323 K CB -0.261 32.227 32.500 -0.020 0.000 0.712 323 K HN 0.094 nan 8.250 nan 0.000 0.441 324 L N 1.532 122.728 121.223 -0.045 0.000 2.012 324 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 324 L C 1.970 178.807 176.870 -0.054 0.000 1.073 324 L CA 1.573 56.381 54.840 -0.054 0.000 0.748 324 L CB -0.375 41.647 42.059 -0.061 0.000 0.891 324 L HN 0.138 nan 8.230 nan 0.000 0.431 325 I N -0.217 120.322 120.570 -0.051 0.000 2.226 325 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 325 I C 2.495 178.612 176.117 -0.001 0.000 1.100 325 I CA 1.352 62.632 61.300 -0.033 0.000 1.374 325 I CB -1.267 36.723 38.000 -0.018 0.000 1.057 325 I HN 0.428 nan 8.210 nan 0.000 0.413 326 K N 0.922 121.324 120.400 0.003 0.000 2.057 326 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 326 K C 2.115 178.719 176.600 0.007 0.000 1.049 326 K CA 1.306 57.606 56.287 0.021 0.000 0.931 326 K CB 0.140 32.645 32.500 0.008 0.000 0.714 326 K HN 0.125 nan 8.250 nan 0.000 0.440 327 V N 1.761 121.667 119.914 -0.012 0.000 2.358 327 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 327 V C 2.302 178.382 176.094 -0.023 0.000 1.047 327 V CA 1.457 63.746 62.300 -0.019 0.000 1.035 327 V CB -0.404 31.401 31.823 -0.029 0.000 0.658 327 V HN 0.303 nan 8.190 nan 0.000 0.452 328 L N -0.369 120.833 121.223 -0.034 0.000 2.083 328 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 328 L C 2.451 179.309 176.870 -0.021 0.000 1.083 328 L CA 1.099 55.915 54.840 -0.040 0.000 0.752 328 L CB -0.609 41.411 42.059 -0.064 0.000 0.899 328 L HN 0.201 nan 8.230 nan 0.000 0.433 329 V N -0.436 119.472 119.914 -0.010 0.000 2.379 329 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 329 V C 2.320 178.424 176.094 0.016 0.000 1.044 329 V CA 1.645 63.948 62.300 0.006 0.000 1.036 329 V CB -0.354 31.495 31.823 0.044 0.000 0.664 329 V HN 0.446 nan 8.190 nan 0.000 0.453 330 E N -0.265 119.941 120.200 0.009 0.000 2.152 330 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 330 E C 2.162 178.751 176.600 -0.019 0.000 0.983 330 E CA 1.057 57.453 56.400 -0.007 0.000 0.818 330 E CB -0.006 29.690 29.700 -0.007 0.000 0.758 330 E HN 0.681 nan 8.360 nan 0.000 0.467 331 E N -0.384 119.812 120.200 -0.007 0.000 2.122 331 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 331 E C 1.361 177.981 176.600 0.032 0.000 0.977 331 E CA 0.497 56.895 56.400 -0.003 0.000 0.820 331 E CB 0.176 29.872 29.700 -0.006 0.000 0.770 331 E HN 0.344 nan 8.360 nan 0.000 0.462 332 G N 1.658 110.503 108.800 0.075 0.000 2.189 332 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.267 332 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.267 332 G C 0.891 175.893 174.900 0.170 0.000 0.975 332 G CA 0.969 46.200 45.100 0.220 0.000 0.644 332 G HN 0.222 nan 8.290 nan 0.000 0.537 333 K N -0.418 120.025 120.400 0.071 0.000 2.152 333 K HA 0.123 4.443 4.320 -0.000 0.000 0.206 333 K C 2.341 178.937 176.600 -0.005 0.000 1.048 333 K CA 1.281 57.587 56.287 0.031 0.000 0.933 333 K CB -0.096 32.406 32.500 0.003 0.000 0.721 333 K HN 0.548 nan 8.250 nan 0.000 0.447 334 I N 0.565 121.122 120.570 -0.022 0.000 2.493 334 I HA -0.237 3.933 4.170 -0.000 0.000 0.254 334 I C 1.689 177.757 176.117 -0.082 0.000 1.160 334 I CA 0.951 62.218 61.300 -0.054 0.000 1.445 334 I CB 0.235 38.194 38.000 -0.068 0.000 1.086 334 I HN -0.052 nan 8.210 nan 0.000 0.433 335 V N 0.680 120.532 119.914 -0.103 0.000 2.446 335 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 335 V C 2.148 178.112 176.094 -0.218 0.000 1.039 335 V CA 1.616 63.779 62.300 -0.228 0.000 1.045 335 V CB -0.516 31.024 31.823 -0.472 0.000 0.681 335 V HN 0.398 nan 8.190 nan 0.000 0.459 336 E N 0.683 120.805 120.200 -0.131 0.000 2.153 336 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 336 E C 2.118 178.686 176.600 -0.054 0.000 0.988 336 E CA 1.636 57.994 56.400 -0.070 0.000 0.811 336 E CB -0.263 29.454 29.700 0.028 0.000 0.746 336 E HN 0.650 nan 8.360 nan 0.000 0.466 337 V N -0.652 119.233 119.914 -0.047 0.000 2.913 337 V HA -0.080 4.040 4.120 -0.000 0.000 0.260 337 V C 1.791 177.861 176.094 -0.040 0.000 1.098 337 V CA 1.150 63.430 62.300 -0.033 0.000 1.121 337 V CB -0.449 31.360 31.823 -0.024 0.000 0.714 337 V HN 0.218 nan 8.190 nan 0.000 0.487 338 V N -1.056 118.821 119.914 -0.062 0.000 3.176 338 V HA 0.614 4.734 4.120 -0.000 0.000 0.332 338 V C 0.403 176.456 176.094 -0.067 0.000 1.414 338 V CA 0.377 62.641 62.300 -0.059 0.000 1.133 338 V CB -1.085 30.699 31.823 -0.065 0.000 1.088 338 V HN 0.746 nan 8.190 nan 0.000 0.473 339 S N 0.000 115.657 115.700 -0.072 0.000 2.498 339 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 339 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 339 S CB 0.000 63.133 63.200 -0.111 0.000 0.593 339 S HN 0.000 nan 8.310 nan 0.000 0.517