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 3lpx_1_B DATA FIRST_RESID 33 DATA SEQUENCE ALPDVRDGLK PVHRRVLFAM DVLGNDWNKA YKKSARVVGD VIGKYHPHGD DATA SEQUENCE TAVYDTIVRM AQPFSLRYML VDGQGNFGSV DGDSAAAMRY TEIRMSKIAH DATA SEQUENCE SILADLDKET VDFVPNYDGT EHIPAVMPTR VPNLLVNGTS XXXXXXATNI DATA SEQUENCE PPHNLTEVIN ACLALIDNSE LTFEEILEHI PGPDFPTAGI ISGRAGIEEA DATA SEQUENCE YRTGRGKIKI RARASIDVXX XXGKETIIVH ELPYQVNKAR LIEKMAELVK DATA SEQUENCE DKRLEGISAL RDESDKDGMR MVIEIKRGEV GEVVLNNLYK LTQMQVSFGL DATA SEQUENCE NMVALTNGQP KIFNIKEMLE AFVLHRREVV TRRTIFELRK ARDRAHILEG DATA SEQUENCE LSIALANIDP IIEMIKNSNN RKESEEKLIS QGWELGXXXX XXXXXXXDAA DATA SEQUENCE RPEWLEPXXX XXXXXXXXTA EQAKAIVDLQ LYKLSGMEHD KILSEYKALL DATA SEQUENCE DLIAELMHIL ATPARLMEVI CEELVAIRDE FGDERRTEIT 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.583 177.584 -0.002 0.000 1.274 33 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 33 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 34 L N 1.247 122.476 121.223 0.010 0.000 2.332 34 L HA 0.751 5.091 4.340 0.000 0.000 0.269 34 L C -2.036 174.846 176.870 0.020 0.000 1.016 34 L CA -1.642 53.214 54.840 0.027 0.000 0.809 34 L CB 1.343 43.429 42.059 0.045 0.000 1.280 34 L HN 0.595 nan 8.230 nan 0.000 0.447 35 P HA 0.082 nan 4.420 nan 0.000 0.281 35 P C -1.134 176.159 177.300 -0.011 0.000 1.249 35 P CA -0.500 62.615 63.100 0.024 0.000 0.810 35 P CB 0.978 32.703 31.700 0.041 0.000 1.008 36 D N 1.198 121.580 120.400 -0.030 0.000 2.424 36 D HA -0.042 4.598 4.640 0.000 0.000 0.244 36 D C 1.038 177.271 176.300 -0.111 0.000 1.134 36 D CA -0.125 53.839 54.000 -0.062 0.000 0.881 36 D CB 1.527 42.278 40.800 -0.081 0.000 1.191 36 D HN -0.020 nan 8.370 nan 0.000 0.445 37 V N 4.927 124.747 119.914 -0.157 0.000 3.078 37 V HA -0.141 3.979 4.120 0.000 0.000 0.265 37 V C 2.111 178.075 176.094 -0.218 0.000 1.122 37 V CA 1.504 63.630 62.300 -0.291 0.000 1.141 37 V CB -0.354 31.143 31.823 -0.543 0.000 0.735 37 V HN 0.485 nan 8.190 nan 0.000 0.498 38 R N 0.467 120.855 120.500 -0.188 0.000 2.105 38 R HA 0.034 4.374 4.340 0.000 0.000 0.214 38 R C 1.652 177.883 176.300 -0.115 0.000 1.091 38 R CA 1.356 57.332 56.100 -0.208 0.000 1.007 38 R CB -0.092 29.882 30.300 -0.544 0.000 0.912 38 R HN 0.701 nan 8.270 nan 0.000 0.450 39 D N -1.696 118.629 120.400 -0.125 0.000 2.433 39 D HA 0.098 4.738 4.640 0.000 0.000 0.211 39 D C 0.994 177.257 176.300 -0.061 0.000 1.114 39 D CA 0.524 54.491 54.000 -0.055 0.000 0.837 39 D CB 0.553 41.324 40.800 -0.047 0.000 0.984 39 D HN 0.186 nan 8.370 nan 0.000 0.505 40 G N 0.639 109.395 108.800 -0.074 0.000 2.168 40 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 40 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 40 G C -0.038 174.858 174.900 -0.007 0.000 0.997 40 G CA 0.750 45.815 45.100 -0.058 0.000 0.708 40 G HN 0.428 nan 8.290 nan 0.000 0.520 41 L N -0.692 120.540 121.223 0.015 0.000 2.334 41 L HA 0.600 4.940 4.340 0.000 0.000 0.272 41 L C 0.695 177.635 176.870 0.117 0.000 1.020 41 L CA -1.096 53.816 54.840 0.121 0.000 0.812 41 L CB 1.452 43.554 42.059 0.072 0.000 1.264 41 L HN -0.022 nan 8.230 nan 0.000 0.439 42 K N 1.651 122.158 120.400 0.180 0.000 2.095 42 K HA 0.317 4.637 4.320 0.000 0.000 0.252 42 K C -1.795 174.727 176.600 -0.130 0.000 0.977 42 K CA -1.632 54.604 56.287 -0.084 0.000 0.900 42 K CB 1.186 33.486 32.500 -0.333 0.000 1.060 42 K HN 0.175 nan 8.250 nan 0.000 0.449 43 P HA -0.277 nan 4.420 nan 0.000 0.216 43 P C 1.427 178.645 177.300 -0.136 0.000 1.167 43 P CA 1.534 64.579 63.100 -0.093 0.000 0.914 43 P CB -0.045 31.629 31.700 -0.042 0.000 0.793 44 V N -3.143 116.619 119.914 -0.252 0.000 2.469 44 V HA -0.307 3.813 4.120 0.000 0.000 0.251 44 V C 2.023 178.045 176.094 -0.120 0.000 1.064 44 V CA 1.929 64.048 62.300 -0.302 0.000 1.066 44 V CB -2.099 29.462 31.823 -0.437 0.000 0.667 44 V HN 0.220 nan 8.190 nan 0.000 0.461 45 H N 0.279 119.299 119.070 -0.084 0.000 2.319 45 H HA -0.125 4.431 4.556 0.000 0.000 0.299 45 H C 2.635 177.930 175.328 -0.055 0.000 1.092 45 H CA 2.039 58.051 56.048 -0.060 0.000 1.302 45 H CB -0.020 29.710 29.762 -0.053 0.000 1.373 45 H HN 0.318 nan 8.280 nan 0.000 0.497 46 R N 0.975 121.510 120.500 0.059 0.000 2.075 46 R HA -0.062 4.278 4.340 0.000 0.000 0.232 46 R C 2.303 178.583 176.300 -0.034 0.000 1.126 46 R CA 0.976 57.067 56.100 -0.014 0.000 0.963 46 R CB 0.120 30.377 30.300 -0.071 0.000 0.858 46 R HN 0.300 nan 8.270 nan 0.000 0.435 47 R N -0.312 120.160 120.500 -0.046 0.000 2.096 47 R HA -0.092 4.248 4.340 0.000 0.000 0.235 47 R C 2.248 178.580 176.300 0.052 0.000 1.127 47 R CA 1.469 57.546 56.100 -0.038 0.000 0.968 47 R CB -0.354 29.971 30.300 0.040 0.000 0.861 47 R HN 0.108 nan 8.270 nan 0.000 0.440 48 V N 1.655 121.607 119.914 0.064 0.000 2.307 48 V HA -0.201 3.919 4.120 0.000 0.000 0.245 48 V C 2.362 178.499 176.094 0.072 0.000 1.045 48 V CA 1.577 63.931 62.300 0.090 0.000 1.024 48 V CB -0.386 31.486 31.823 0.081 0.000 0.651 48 V HN 0.272 nan 8.190 nan 0.000 0.449 49 L N -1.234 120.021 121.223 0.053 0.000 2.093 49 L HA -0.173 4.167 4.340 0.000 0.000 0.208 49 L C 2.403 179.310 176.870 0.062 0.000 1.085 49 L CA 1.692 56.553 54.840 0.035 0.000 0.755 49 L CB -0.608 41.458 42.059 0.012 0.000 0.904 49 L HN 0.379 nan 8.230 nan 0.000 0.435 50 F N 1.043 120.931 119.950 -0.103 0.000 2.171 50 F HA -0.175 4.352 4.527 0.000 0.000 0.300 50 F C 2.380 178.148 175.800 -0.053 0.000 1.090 50 F CA 1.007 58.923 58.000 -0.140 0.000 1.293 50 F CB -0.304 38.503 39.000 -0.321 0.000 1.013 50 F HN -0.013 nan 8.300 nan 0.000 0.486 51 A N 0.498 123.261 122.820 -0.095 0.000 1.902 51 A HA -0.179 4.141 4.320 0.000 0.000 0.217 51 A C 2.297 179.857 177.584 -0.039 0.000 1.181 51 A CA 1.871 53.905 52.037 -0.004 0.000 0.623 51 A CB -0.720 18.410 19.000 0.217 0.000 0.818 51 A HN 0.473 nan 8.150 nan 0.000 0.443 52 M N -1.137 118.459 119.600 -0.007 0.000 2.200 52 M HA -0.114 4.366 4.480 0.000 0.000 0.265 52 M C 1.859 178.154 176.300 -0.008 0.000 1.066 52 M CA 1.858 57.164 55.300 0.010 0.000 1.127 52 M CB -0.545 32.070 32.600 0.024 0.000 1.379 52 M HN 0.476 nan 8.290 nan 0.000 0.420 53 D N 0.353 120.730 120.400 -0.038 0.000 2.097 53 D HA -0.115 4.525 4.640 0.000 0.000 0.197 53 D C 1.856 178.125 176.300 -0.051 0.000 0.984 53 D CA 1.046 55.045 54.000 -0.002 0.000 0.826 53 D CB 0.240 41.059 40.800 0.032 0.000 0.973 53 D HN 0.017 nan 8.370 nan 0.000 0.460 54 V N 0.350 120.142 119.914 -0.203 0.000 2.407 54 V HA -0.161 3.959 4.120 0.000 0.000 0.248 54 V C 2.215 178.267 176.094 -0.069 0.000 1.055 54 V CA 0.990 63.173 62.300 -0.194 0.000 1.049 54 V CB -0.338 31.253 31.823 -0.387 0.000 0.662 54 V HN 0.288 nan 8.190 nan 0.000 0.455 55 L N 0.849 122.044 121.223 -0.047 0.000 2.552 55 L HA 0.272 4.612 4.340 0.000 0.000 0.227 55 L C 1.646 178.524 176.870 0.013 0.000 1.146 55 L CA 1.401 56.239 54.840 -0.004 0.000 0.858 55 L CB -0.709 41.357 42.059 0.012 0.000 0.969 55 L HN 0.483 nan 8.230 nan 0.000 0.451 56 G N 0.013 108.826 108.800 0.021 0.000 2.147 56 G HA2 -0.377 3.583 3.960 0.000 0.000 0.244 56 G HA3 -0.377 3.583 3.960 0.000 0.000 0.244 56 G C 0.581 175.508 174.900 0.045 0.000 1.005 56 G CA 0.367 45.489 45.100 0.037 0.000 0.713 56 G HN 0.528 nan 8.290 nan 0.000 0.515 57 N N 0.850 119.583 118.700 0.055 0.000 3.193 57 N HA 0.165 4.905 4.740 0.000 0.000 0.312 57 N C -0.379 175.189 175.510 0.097 0.000 1.261 57 N CA -0.444 52.640 53.050 0.056 0.000 1.208 57 N CB 0.065 38.586 38.487 0.057 0.000 1.471 57 N HN 0.300 nan 8.380 nan 0.000 0.548 58 D N 0.168 120.641 120.400 0.121 0.000 2.344 58 D HA -0.063 4.577 4.640 0.000 0.000 0.244 58 D C 1.033 177.459 176.300 0.210 0.000 1.134 58 D CA -0.411 53.760 54.000 0.285 0.000 0.930 58 D CB 0.500 41.370 40.800 0.117 0.000 1.175 58 D HN 0.521 nan 8.370 nan 0.000 0.437 59 W N 2.190 123.731 121.300 0.403 0.000 2.421 59 W HA -0.104 4.556 4.660 0.000 0.000 0.270 59 W C 0.989 177.518 176.519 0.017 0.000 1.233 59 W CA 0.598 58.045 57.345 0.171 0.000 1.226 59 W CB -0.234 29.392 29.460 0.276 0.000 1.121 59 W HN 0.164 nan 8.180 nan 0.000 0.579 60 N N 0.830 118.942 118.700 -0.979 0.000 2.207 60 N HA -0.037 4.703 4.740 0.000 0.000 0.182 60 N C 0.474 175.662 175.510 -0.537 0.000 1.020 60 N CA 1.118 53.514 53.050 -1.090 0.000 0.858 60 N CB -0.245 37.634 38.487 -1.014 0.000 0.991 60 N HN 0.289 nan 8.380 nan 0.000 0.427 61 K N 0.425 120.608 120.400 -0.362 0.000 2.209 61 K HA 0.554 4.874 4.320 0.000 0.000 0.238 61 K C -0.133 176.326 176.600 -0.235 0.000 1.028 61 K CA -0.752 55.393 56.287 -0.236 0.000 0.935 61 K CB 0.646 33.054 32.500 -0.153 0.000 1.162 61 K HN -0.046 nan 8.250 nan 0.000 0.485 62 A N 0.735 123.467 122.820 -0.145 0.000 2.498 62 A HA 0.080 4.400 4.320 0.000 0.000 0.239 62 A C -0.765 176.770 177.584 -0.081 0.000 1.068 62 A CA 0.003 51.980 52.037 -0.100 0.000 0.766 62 A CB -0.400 18.595 19.000 -0.008 0.000 1.003 62 A HN 0.477 nan 8.150 nan 0.000 0.497 63 Y N 1.272 121.592 120.300 0.033 0.000 2.702 63 Y HA 0.146 4.696 4.550 0.000 0.000 0.336 63 Y C 1.086 177.020 175.900 0.056 0.000 1.235 63 Y CA 1.214 59.348 58.100 0.056 0.000 1.492 63 Y CB 0.567 39.071 38.460 0.073 0.000 1.308 63 Y HN 0.565 nan 8.280 nan 0.000 0.589 64 K N 2.509 123.051 120.400 0.236 0.000 2.281 64 K HA 0.360 4.680 4.320 0.000 0.000 0.242 64 K C -0.639 176.060 176.600 0.165 0.000 0.971 64 K CA -1.342 55.038 56.287 0.154 0.000 0.834 64 K CB 1.338 33.903 32.500 0.109 0.000 1.181 64 K HN 0.335 nan 8.250 nan 0.000 0.435 65 K N 1.156 121.623 120.400 0.112 0.000 2.368 65 K HA 0.059 4.379 4.320 0.000 0.000 0.282 65 K C 0.759 177.420 176.600 0.103 0.000 1.035 65 K CA 0.264 56.606 56.287 0.092 0.000 0.973 65 K CB 1.136 33.656 32.500 0.035 0.000 0.957 65 K HN 0.587 nan 8.250 nan 0.000 0.474 66 S N 2.341 118.126 115.700 0.142 0.000 2.392 66 S HA -0.265 4.205 4.470 0.000 0.000 0.232 66 S C 1.846 176.500 174.600 0.091 0.000 1.041 66 S CA 1.755 60.067 58.200 0.187 0.000 1.026 66 S CB -0.119 63.285 63.200 0.340 0.000 0.845 66 S HN 0.772 nan 8.310 nan 0.000 0.465 67 A N 1.353 124.166 122.820 -0.010 0.000 2.024 67 A HA -0.145 4.175 4.320 0.000 0.000 0.220 67 A C 2.036 179.616 177.584 -0.005 0.000 1.164 67 A CA 1.885 53.889 52.037 -0.056 0.000 0.643 67 A CB -0.481 18.451 19.000 -0.113 0.000 0.806 67 A HN 0.356 nan 8.150 nan 0.000 0.451 68 R N -0.258 120.255 120.500 0.022 0.000 2.090 68 R HA -0.015 4.325 4.340 0.000 0.000 0.228 68 R C 1.701 178.031 176.300 0.051 0.000 1.110 68 R CA 1.992 58.110 56.100 0.030 0.000 0.973 68 R CB -0.898 29.425 30.300 0.038 0.000 0.869 68 R HN 0.264 nan 8.270 nan 0.000 0.440 69 V N -0.440 119.521 119.914 0.078 0.000 2.346 69 V HA -0.130 3.990 4.120 0.000 0.000 0.244 69 V C 2.298 178.457 176.094 0.109 0.000 1.037 69 V CA 1.434 63.794 62.300 0.100 0.000 1.029 69 V CB -0.323 31.575 31.823 0.125 0.000 0.663 69 V HN 0.114 nan 8.190 nan 0.000 0.454 70 V N 1.327 121.307 119.914 0.110 0.000 2.252 70 V HA -0.259 3.861 4.120 0.000 0.000 0.249 70 V C 2.703 178.843 176.094 0.078 0.000 1.056 70 V CA 2.470 64.837 62.300 0.110 0.000 1.022 70 V CB -1.568 30.304 31.823 0.081 0.000 0.641 70 V HN 0.611 nan 8.190 nan 0.000 0.445 71 G N -0.801 108.023 108.800 0.040 0.000 2.442 71 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 71 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 71 G C 1.215 176.130 174.900 0.025 0.000 1.141 71 G CA 1.210 46.323 45.100 0.021 0.000 0.763 71 G HN 0.529 nan 8.290 nan 0.000 0.554 72 D N -0.274 120.150 120.400 0.040 0.000 2.117 72 D HA -0.048 4.592 4.640 0.000 0.000 0.198 72 D C 2.768 179.085 176.300 0.029 0.000 0.982 72 D CA 0.510 54.525 54.000 0.025 0.000 0.828 72 D CB -0.109 40.725 40.800 0.056 0.000 0.967 72 D HN 0.193 nan 8.370 nan 0.000 0.464 73 V N 0.505 120.497 119.914 0.130 0.000 2.261 73 V HA -0.222 3.898 4.120 0.000 0.000 0.246 73 V C 2.279 178.472 176.094 0.166 0.000 1.047 73 V CA 1.113 63.556 62.300 0.238 0.000 1.015 73 V CB -0.384 31.580 31.823 0.235 0.000 0.642 73 V HN 0.137 nan 8.190 nan 0.000 0.446 74 I N 1.393 122.031 120.570 0.114 0.000 2.208 74 I HA -0.187 3.983 4.170 0.000 0.000 0.245 74 I C 2.403 178.503 176.117 -0.028 0.000 1.097 74 I CA 2.054 63.386 61.300 0.053 0.000 1.363 74 I CB -1.015 37.002 38.000 0.028 0.000 1.051 74 I HN 0.326 nan 8.210 nan 0.000 0.413 75 G N -0.825 107.966 108.800 -0.015 0.000 2.494 75 G HA2 -0.103 3.857 3.960 0.000 0.000 0.216 75 G HA3 -0.103 3.857 3.960 0.000 0.000 0.216 75 G C 1.741 176.668 174.900 0.046 0.000 1.140 75 G CA 0.291 45.391 45.100 -0.001 0.000 0.801 75 G HN 0.315 nan 8.290 nan 0.000 0.536 76 K N -1.381 118.948 120.400 -0.118 0.000 2.365 76 K HA 0.234 4.554 4.320 0.000 0.000 0.195 76 K C 0.963 177.362 176.600 -0.336 0.000 1.079 76 K CA 0.286 56.347 56.287 -0.377 0.000 0.979 76 K CB 0.459 32.397 32.500 -0.936 0.000 0.929 76 K HN 0.390 nan 8.250 nan 0.000 0.523 77 Y N -2.045 118.451 120.300 0.328 0.000 2.476 77 Y HA 0.268 4.818 4.550 0.000 0.000 0.261 77 Y C -0.128 175.965 175.900 0.321 0.000 1.077 77 Y CA -0.531 57.769 58.100 0.333 0.000 1.240 77 Y CB 0.677 39.292 38.460 0.259 0.000 1.317 77 Y HN -0.037 nan 8.280 nan 0.000 0.540 78 H N 0.363 119.528 119.070 0.159 0.000 2.809 78 H HA 0.368 4.924 4.556 0.000 0.000 0.268 78 H C -3.035 172.247 175.328 -0.077 0.000 1.403 78 H CA -2.230 53.868 56.048 0.084 0.000 1.564 78 H CB 1.159 31.024 29.762 0.171 0.000 1.834 78 H HN -0.213 nan 8.280 nan 0.000 0.613 79 P HA 0.090 nan 4.420 nan 0.000 0.235 79 P C -0.977 175.789 177.300 -0.889 0.000 1.720 79 P CA 0.361 63.043 63.100 -0.697 0.000 1.003 79 P CB -0.547 30.575 31.700 -0.964 0.000 1.968 80 H N -1.021 117.938 119.070 -0.186 0.000 2.717 80 H HA 0.489 5.045 4.556 0.000 0.000 0.366 80 H C 1.338 176.642 175.328 -0.040 0.000 1.132 80 H CA -0.764 55.209 56.048 -0.124 0.000 1.180 80 H CB 1.341 31.013 29.762 -0.151 0.000 1.678 80 H HN 0.026 nan 8.280 nan 0.000 0.537 81 G N 1.789 110.624 108.800 0.058 0.000 3.279 81 G HA2 -0.058 3.902 3.960 0.000 0.000 0.230 81 G HA3 -0.058 3.902 3.960 0.000 0.000 0.230 81 G C 0.064 175.005 174.900 0.069 0.000 1.230 81 G CA -0.153 44.971 45.100 0.041 0.000 0.891 81 G HN 0.519 nan 8.290 nan 0.000 0.518 82 D N 0.107 120.576 120.400 0.114 0.000 2.314 82 D HA 0.128 4.768 4.640 0.000 0.000 0.252 82 D C 1.690 178.054 176.300 0.108 0.000 1.295 82 D CA 1.024 55.086 54.000 0.103 0.000 0.995 82 D CB 0.739 41.609 40.800 0.118 0.000 1.125 82 D HN 0.205 nan 8.370 nan 0.000 0.537 83 T N -3.738 110.882 114.554 0.110 0.000 3.091 83 T HA 0.391 4.741 4.350 0.000 0.000 0.277 83 T C 1.416 176.199 174.700 0.138 0.000 0.996 83 T CA 0.205 62.390 62.100 0.140 0.000 0.897 83 T CB 0.368 69.315 68.868 0.131 0.000 1.109 83 T HN 0.291 nan 8.240 nan 0.000 0.534 84 A N 1.688 124.578 122.820 0.115 0.000 1.917 84 A HA 0.008 4.328 4.320 0.000 0.000 0.219 84 A C 2.331 179.963 177.584 0.081 0.000 1.182 84 A CA 1.955 54.043 52.037 0.084 0.000 0.633 84 A CB -1.098 17.957 19.000 0.091 0.000 0.819 84 A HN 0.410 nan 8.150 nan 0.000 0.448 85 V N -1.747 118.244 119.914 0.128 0.000 2.270 85 V HA -0.234 3.886 4.120 0.000 0.000 0.245 85 V C 2.355 178.558 176.094 0.182 0.000 1.043 85 V CA 1.974 64.352 62.300 0.128 0.000 1.014 85 V CB -1.074 30.850 31.823 0.168 0.000 0.645 85 V HN 0.664 nan 8.190 nan 0.000 0.447 86 Y N 1.547 121.889 120.300 0.070 0.000 2.207 86 Y HA -0.229 4.321 4.550 0.000 0.000 0.287 86 Y C 2.349 178.300 175.900 0.083 0.000 1.156 86 Y CA 1.590 59.734 58.100 0.073 0.000 1.182 86 Y CB -0.565 37.927 38.460 0.053 0.000 0.979 86 Y HN 0.355 nan 8.280 nan 0.000 0.521 87 D N -1.149 119.265 120.400 0.024 0.000 2.117 87 D HA -0.153 4.487 4.640 0.000 0.000 0.197 87 D C 2.132 178.417 176.300 -0.026 0.000 0.987 87 D CA 1.929 55.906 54.000 -0.039 0.000 0.829 87 D CB -0.467 40.349 40.800 0.028 0.000 0.961 87 D HN 0.318 nan 8.370 nan 0.000 0.460 88 T N 1.433 116.003 114.554 0.027 0.000 2.720 88 T HA -0.097 4.253 4.350 0.000 0.000 0.268 88 T C 2.037 176.754 174.700 0.029 0.000 1.037 88 T CA 0.495 62.637 62.100 0.070 0.000 1.144 88 T CB -0.008 68.918 68.868 0.097 0.000 0.864 88 T HN 0.115 nan 8.240 nan 0.000 0.444 89 I N 0.852 121.430 120.570 0.012 0.000 2.142 89 I HA -0.115 4.055 4.170 0.000 0.000 0.240 89 I C 2.551 178.655 176.117 -0.022 0.000 1.078 89 I CA 1.163 62.473 61.300 0.016 0.000 1.343 89 I CB -1.183 36.873 38.000 0.095 0.000 1.046 89 I HN 0.131 nan 8.210 nan 0.000 0.405 90 V N 1.036 120.886 119.914 -0.107 0.000 2.261 90 V HA -0.289 3.831 4.120 0.000 0.000 0.246 90 V C 2.772 178.842 176.094 -0.041 0.000 1.047 90 V CA 2.043 64.355 62.300 0.020 0.000 1.015 90 V CB -0.801 30.955 31.823 -0.113 0.000 0.642 90 V HN 0.398 nan 8.190 nan 0.000 0.446 91 R N -0.326 120.129 120.500 -0.075 0.000 2.103 91 R HA -0.190 4.150 4.340 0.000 0.000 0.242 91 R C 2.277 178.482 176.300 -0.158 0.000 1.142 91 R CA 1.997 58.029 56.100 -0.114 0.000 0.960 91 R CB -0.286 29.977 30.300 -0.061 0.000 0.858 91 R HN 0.432 nan 8.270 nan 0.000 0.439 92 M N -0.452 119.070 119.600 -0.129 0.000 2.435 92 M HA -0.097 4.383 4.480 0.000 0.000 0.262 92 M C 1.523 177.709 176.300 -0.190 0.000 1.065 92 M CA 1.343 56.553 55.300 -0.150 0.000 1.076 92 M CB 0.156 32.686 32.600 -0.117 0.000 1.403 92 M HN 0.261 nan 8.290 nan 0.000 0.454 93 A N -0.340 122.334 122.820 -0.244 0.000 2.465 93 A HA 0.188 4.508 4.320 0.000 0.000 0.255 93 A C 0.195 177.566 177.584 -0.355 0.000 1.274 93 A CA -0.319 51.508 52.037 -0.349 0.000 0.920 93 A CB 0.093 18.711 19.000 -0.637 0.000 1.033 93 A HN 0.406 nan 8.150 nan 0.000 0.516 94 Q N 0.236 119.805 119.800 -0.385 0.000 2.331 94 Q HA 0.247 4.587 4.340 0.000 0.000 0.257 94 Q C -2.015 173.686 176.000 -0.499 0.000 0.957 94 Q CA -2.124 53.310 55.803 -0.615 0.000 0.923 94 Q CB 1.542 29.531 28.738 -1.249 0.000 1.212 94 Q HN 0.100 nan 8.270 nan 0.000 0.443 95 P HA -0.175 nan 4.420 nan 0.000 0.221 95 P C 0.336 177.638 177.300 0.004 0.000 1.145 95 P CA 1.138 64.195 63.100 -0.072 0.000 0.795 95 P CB 0.110 31.839 31.700 0.048 0.000 0.775 96 F N -3.408 116.561 119.950 0.032 0.000 2.776 96 F HA 0.333 4.860 4.527 -0.000 0.000 0.300 96 F C 1.686 177.558 175.800 0.120 0.000 1.116 96 F CA 0.182 58.224 58.000 0.070 0.000 1.375 96 F CB -1.016 38.009 39.000 0.041 0.000 1.109 96 F HN -0.261 nan 8.300 nan 0.000 0.585 97 S N 0.510 116.006 115.700 -0.340 0.000 2.452 97 S HA 0.360 4.830 4.470 0.000 0.000 0.225 97 S C 0.635 175.270 174.600 0.057 0.000 1.057 97 S CA -0.012 58.103 58.200 -0.141 0.000 0.949 97 S CB 0.072 63.071 63.200 -0.336 0.000 0.836 97 S HN 0.114 nan 8.310 nan 0.000 0.518 98 L N 1.734 122.920 121.223 -0.063 0.000 2.317 98 L HA 0.511 4.851 4.340 0.000 0.000 0.281 98 L C 1.063 177.878 176.870 -0.092 0.000 1.024 98 L CA -0.581 54.232 54.840 -0.045 0.000 0.810 98 L CB 1.426 43.430 42.059 -0.092 0.000 1.240 98 L HN 0.039 nan 8.230 nan 0.000 0.427 99 R N 1.952 122.383 120.500 -0.115 0.000 2.115 99 R HA -0.065 4.275 4.340 0.000 0.000 0.230 99 R C -0.628 175.286 176.300 -0.644 0.000 1.111 99 R CA 1.530 57.444 56.100 -0.311 0.000 0.976 99 R CB -0.011 30.148 30.300 -0.236 0.000 0.870 99 R HN 0.500 nan 8.270 nan 0.000 0.445 100 Y N -0.428 119.812 120.300 -0.100 0.000 2.400 100 Y HA 0.334 4.884 4.550 0.000 0.000 0.335 100 Y C -0.583 175.229 175.900 -0.146 0.000 1.066 100 Y CA -0.910 57.116 58.100 -0.124 0.000 1.285 100 Y CB 1.005 39.370 38.460 -0.158 0.000 1.103 100 Y HN -0.154 nan 8.280 nan 0.000 0.490 101 M N 3.503 123.068 119.600 -0.059 0.000 2.250 101 M HA 0.024 4.504 4.480 0.000 0.000 0.337 101 M C 0.726 176.965 176.300 -0.100 0.000 1.161 101 M CA 0.943 56.186 55.300 -0.095 0.000 1.088 101 M CB 0.605 33.139 32.600 -0.111 0.000 1.639 101 M HN 0.710 nan 8.290 nan 0.000 0.447 102 L N 2.198 123.350 121.223 -0.118 0.000 2.590 102 L HA 0.266 4.606 4.340 0.000 0.000 0.227 102 L C -0.260 176.545 176.870 -0.107 0.000 1.099 102 L CA -0.166 54.599 54.840 -0.125 0.000 0.872 102 L CB 0.298 42.279 42.059 -0.131 0.000 1.088 102 L HN 0.440 nan 8.230 nan 0.000 0.479 103 V N -0.523 119.328 119.914 -0.105 0.000 2.789 103 V HA 0.304 4.424 4.120 0.000 0.000 0.311 103 V C -1.312 174.730 176.094 -0.088 0.000 1.073 103 V CA -0.743 61.508 62.300 -0.083 0.000 0.921 103 V CB 2.713 34.480 31.823 -0.094 0.000 1.009 103 V HN -0.048 nan 8.190 nan 0.000 0.426 104 D N 2.670 123.066 120.400 -0.006 0.000 2.441 104 D HA 0.594 5.234 4.640 0.000 0.000 0.231 104 D C 0.112 176.475 176.300 0.104 0.000 1.073 104 D CA 0.048 54.080 54.000 0.052 0.000 0.850 104 D CB 1.466 42.362 40.800 0.161 0.000 1.062 104 D HN 0.724 nan 8.370 nan 0.000 0.524 105 G N 2.345 111.052 108.800 -0.156 0.000 2.454 105 G HA2 0.528 4.488 3.960 0.000 0.000 0.329 105 G HA3 0.528 4.488 3.960 0.000 0.000 0.329 105 G C -1.014 173.806 174.900 -0.134 0.000 1.177 105 G CA -0.663 44.300 45.100 -0.228 0.000 0.951 105 G HN 0.459 nan 8.290 nan 0.000 0.485 106 Q N -0.377 119.384 119.800 -0.064 0.000 2.321 106 Q HA 0.568 4.908 4.340 0.000 0.000 0.270 106 Q C 0.042 176.145 176.000 0.172 0.000 1.032 106 Q CA 0.121 55.845 55.803 -0.131 0.000 0.784 106 Q CB 1.952 30.311 28.738 -0.633 0.000 1.264 106 Q HN 1.385 nan 8.270 nan 0.000 0.448 107 G N 2.596 111.507 108.800 0.185 0.000 2.373 107 G HA2 -0.199 3.761 3.960 0.000 0.000 0.634 107 G HA3 -0.199 3.761 3.960 0.000 0.000 0.634 107 G C -1.389 173.613 174.900 0.170 0.000 1.267 107 G CA -0.854 44.325 45.100 0.132 0.000 1.008 107 G HN 0.631 nan 8.290 nan 0.000 0.497 108 N N -0.029 118.660 118.700 -0.017 0.000 2.415 108 N HA 0.590 5.330 4.740 0.000 0.000 0.246 108 N C 0.096 175.516 175.510 -0.149 0.000 1.078 108 N CA -0.546 52.505 53.050 0.002 0.000 0.942 108 N CB -0.050 38.428 38.487 -0.016 0.000 1.140 108 N HN 0.391 nan 8.380 nan 0.000 0.501 109 F N 2.396 122.391 119.950 0.075 0.000 2.647 109 F HA 0.425 4.952 4.527 0.000 0.000 0.300 109 F C 1.543 177.412 175.800 0.115 0.000 1.106 109 F CA 0.424 58.463 58.000 0.066 0.000 1.313 109 F CB 0.099 39.118 39.000 0.031 0.000 1.007 109 F HN 0.701 nan 8.300 nan 0.000 0.536 110 G N 0.621 109.561 108.800 0.233 0.000 2.631 110 G HA2 0.164 4.124 3.960 0.000 0.000 0.504 110 G HA3 0.164 4.124 3.960 0.000 0.000 0.504 110 G C -0.659 174.392 174.900 0.252 0.000 1.306 110 G CA -0.614 44.621 45.100 0.225 0.000 0.897 110 G HN 0.691 nan 8.290 nan 0.000 0.520 111 S N -2.655 113.080 115.700 0.059 0.000 2.615 111 S HA 0.707 5.177 4.470 0.000 0.000 0.269 111 S C 1.101 175.205 174.600 -0.827 0.000 1.161 111 S CA 0.495 58.490 58.200 -0.342 0.000 0.817 111 S CB 1.185 64.284 63.200 -0.168 0.000 1.131 111 S HN 2.307 nan 8.310 nan 0.000 0.467 112 V N -1.776 117.488 119.914 -1.083 0.000 2.982 112 V HA -0.010 4.110 4.120 0.000 0.000 0.265 112 V C 0.800 176.681 176.094 -0.355 0.000 1.122 112 V CA 1.837 63.669 62.300 -0.781 0.000 1.143 112 V CB -1.072 30.456 31.823 -0.492 0.000 0.726 112 V HN 0.787 nan 8.190 nan 0.000 0.507 113 D N 0.986 121.226 120.400 -0.265 0.000 2.328 113 D HA 0.274 4.914 4.640 0.000 0.000 0.226 113 D C 1.856 178.094 176.300 -0.103 0.000 1.066 113 D CA 1.000 54.913 54.000 -0.146 0.000 0.861 113 D CB 0.358 41.094 40.800 -0.106 0.000 0.912 113 D HN 0.719 nan 8.370 nan 0.000 0.521 114 G N 1.097 109.832 108.800 -0.109 0.000 2.159 114 G HA2 -0.241 3.719 3.960 0.000 0.000 0.256 114 G HA3 -0.241 3.719 3.960 0.000 0.000 0.256 114 G C -0.037 174.858 174.900 -0.009 0.000 0.977 114 G CA -0.166 44.910 45.100 -0.041 0.000 0.652 114 G HN 0.253 nan 8.290 nan 0.000 0.531 115 D N 0.999 121.392 120.400 -0.012 0.000 2.400 115 D HA 0.375 5.015 4.640 0.000 0.000 0.238 115 D C 0.978 177.303 176.300 0.042 0.000 1.157 115 D CA 0.703 54.710 54.000 0.011 0.000 0.889 115 D CB 0.942 41.746 40.800 0.008 0.000 1.199 115 D HN 0.243 nan 8.370 nan 0.000 0.436 116 S N 0.062 115.785 115.700 0.039 0.000 2.624 116 S HA 0.460 4.930 4.470 0.000 0.000 0.263 116 S C 0.342 174.972 174.600 0.051 0.000 1.287 116 S CA -0.867 57.364 58.200 0.052 0.000 0.990 116 S CB 1.305 64.535 63.200 0.051 0.000 0.950 116 S HN 0.577 nan 8.310 nan 0.000 0.561 117 A N 0.711 123.558 122.820 0.046 0.000 2.296 117 A HA 0.702 5.022 4.320 0.000 0.000 0.264 117 A C 0.498 178.097 177.584 0.026 0.000 1.097 117 A CA -0.291 51.740 52.037 -0.010 0.000 0.811 117 A CB -0.252 18.687 19.000 -0.103 0.000 1.072 117 A HN 1.005 nan 8.150 nan 0.000 0.495 118 A N -0.055 122.748 122.820 -0.029 0.000 2.296 118 A HA 0.615 4.935 4.320 0.000 0.000 0.264 118 A C 0.880 178.553 177.584 0.149 0.000 1.097 118 A CA 0.121 52.190 52.037 0.054 0.000 0.811 118 A CB -0.364 18.649 19.000 0.022 0.000 1.072 118 A HN 2.210 nan 8.150 nan 0.000 0.495 119 A N 0.466 123.401 122.820 0.192 0.000 2.448 119 A HA 0.374 4.694 4.320 0.000 0.000 0.239 119 A C 1.321 178.809 177.584 -0.159 0.000 1.080 119 A CA 0.417 52.461 52.037 0.011 0.000 0.779 119 A CB -0.423 18.567 19.000 -0.016 0.000 1.026 119 A HN 1.320 nan 8.150 nan 0.000 0.499 120 M N 1.176 120.428 119.600 -0.581 0.000 2.539 120 M HA -0.111 4.369 4.480 0.000 0.000 0.261 120 M C 1.592 177.704 176.300 -0.314 0.000 1.069 120 M CA 2.120 57.046 55.300 -0.622 0.000 1.081 120 M CB -0.478 31.545 32.600 -0.963 0.000 1.412 120 M HN 0.786 nan 8.290 nan 0.000 0.482 121 R N -0.203 120.055 120.500 -0.403 0.000 2.276 121 R HA -0.012 4.328 4.340 0.000 0.000 0.196 121 R C 0.294 176.329 176.300 -0.441 0.000 0.961 121 R CA 0.635 56.474 56.100 -0.434 0.000 1.024 121 R CB -0.107 29.866 30.300 -0.545 0.000 0.940 121 R HN 0.444 nan 8.270 nan 0.000 0.480 122 Y N -0.011 120.252 120.300 -0.062 0.000 2.445 122 Y HA 0.323 4.873 4.550 0.000 0.000 0.247 122 Y C 0.520 176.394 175.900 -0.043 0.000 1.129 122 Y CA -0.166 57.906 58.100 -0.046 0.000 1.251 122 Y CB 0.790 39.218 38.460 -0.054 0.000 1.176 122 Y HN -0.108 nan 8.280 nan 0.000 0.522 123 T N 1.300 115.900 114.554 0.077 0.000 2.895 123 T HA 0.430 4.780 4.350 0.000 0.000 0.283 123 T C -0.577 174.208 174.700 0.143 0.000 1.014 123 T CA -0.551 61.576 62.100 0.045 0.000 1.037 123 T CB 0.999 69.770 68.868 -0.161 0.000 1.006 123 T HN 0.093 nan 8.240 nan 0.000 0.468 124 E N 2.858 123.177 120.200 0.197 0.000 2.227 124 E HA 0.603 4.953 4.350 0.000 0.000 0.268 124 E C -0.766 176.021 176.600 0.312 0.000 0.907 124 E CA -0.935 55.583 56.400 0.198 0.000 0.786 124 E CB 1.868 31.597 29.700 0.047 0.000 1.191 124 E HN 0.316 nan 8.360 nan 0.000 0.411 125 I N 1.611 122.401 120.570 0.367 0.000 2.994 125 I HA 0.492 4.662 4.170 0.000 0.000 0.306 125 I C -0.458 175.864 176.117 0.341 0.000 1.195 125 I CA -0.724 60.793 61.300 0.361 0.000 1.001 125 I CB 2.183 40.347 38.000 0.274 0.000 1.244 125 I HN 0.665 nan 8.210 nan 0.000 0.437 126 R N 4.128 124.768 120.500 0.233 0.000 2.687 126 R HA 0.482 4.822 4.340 0.000 0.000 0.265 126 R C -2.067 174.279 176.300 0.077 0.000 1.048 126 R CA -0.750 55.411 56.100 0.102 0.000 0.884 126 R CB 1.520 31.782 30.300 -0.064 0.000 1.258 126 R HN 0.533 nan 8.270 nan 0.000 0.469 127 M N 2.482 122.108 119.600 0.043 0.000 2.248 127 M HA 0.128 4.608 4.480 0.000 0.000 0.337 127 M C 0.738 177.059 176.300 0.036 0.000 1.121 127 M CA 0.157 55.431 55.300 -0.043 0.000 1.155 127 M CB 1.110 33.561 32.600 -0.248 0.000 1.514 127 M HN 0.799 nan 8.290 nan 0.000 0.452 128 S N 1.577 117.264 115.700 -0.022 0.000 2.645 128 S HA 0.228 4.698 4.470 0.000 0.000 0.266 128 S C 0.773 175.386 174.600 0.023 0.000 1.258 128 S CA -0.760 57.463 58.200 0.039 0.000 0.990 128 S CB 1.273 64.448 63.200 -0.041 0.000 0.967 128 S HN 0.747 nan 8.310 nan 0.000 0.556 129 K N 0.569 120.958 120.400 -0.017 0.000 2.009 129 K HA -0.018 4.302 4.320 0.000 0.000 0.210 129 K C 1.833 178.294 176.600 -0.231 0.000 1.049 129 K CA 1.846 57.991 56.287 -0.236 0.000 0.929 129 K CB -0.822 31.450 32.500 -0.382 0.000 0.714 129 K HN 0.725 nan 8.250 nan 0.000 0.440 130 I N 0.090 120.358 120.570 -0.503 0.000 2.567 130 I HA -0.224 3.946 4.170 0.000 0.000 0.257 130 I C 1.724 177.588 176.117 -0.422 0.000 1.184 130 I CA 1.157 61.931 61.300 -0.878 0.000 1.451 130 I CB -0.139 37.218 38.000 -1.073 0.000 1.089 130 I HN 0.339 nan 8.210 nan 0.000 0.441 131 A N -0.129 122.515 122.820 -0.293 0.000 1.930 131 A HA -0.234 4.086 4.320 0.000 0.000 0.217 131 A C 2.049 179.507 177.584 -0.210 0.000 1.175 131 A CA 1.377 53.267 52.037 -0.245 0.000 0.627 131 A CB -0.860 17.988 19.000 -0.254 0.000 0.815 131 A HN 0.546 nan 8.150 nan 0.000 0.443 132 H N -0.305 118.737 119.070 -0.046 0.000 2.489 132 H HA -0.007 4.549 4.556 0.000 0.000 0.293 132 H C 2.023 177.348 175.328 -0.004 0.000 1.066 132 H CA 1.339 57.395 56.048 0.013 0.000 1.305 132 H CB -0.022 29.774 29.762 0.057 0.000 1.386 132 H HN 0.456 nan 8.280 nan 0.000 0.551 133 S N 0.029 115.749 115.700 0.034 0.000 2.470 133 S HA 0.045 4.515 4.470 0.000 0.000 0.225 133 S C 2.202 176.808 174.600 0.009 0.000 1.006 133 S CA 0.091 58.307 58.200 0.027 0.000 0.934 133 S CB 0.190 63.389 63.200 -0.003 0.000 0.778 133 S HN 0.294 nan 8.310 nan 0.000 0.517 134 I N 0.465 121.017 120.570 -0.030 0.000 2.617 134 I HA -0.013 4.157 4.170 0.000 0.000 0.256 134 I C 0.959 177.093 176.117 0.029 0.000 1.167 134 I CA 0.824 62.119 61.300 -0.009 0.000 1.469 134 I CB 0.087 38.054 38.000 -0.054 0.000 1.098 134 I HN 0.204 nan 8.210 nan 0.000 0.436 135 L N 0.573 121.819 121.223 0.039 0.000 2.640 135 L HA 0.314 4.654 4.340 0.000 0.000 0.230 135 L C 1.171 178.099 176.870 0.097 0.000 1.123 135 L CA 0.002 54.886 54.840 0.074 0.000 0.900 135 L CB -0.327 41.783 42.059 0.086 0.000 1.146 135 L HN -0.001 nan 8.230 nan 0.000 0.484 136 A N 0.110 122.983 122.820 0.088 0.000 2.548 136 A HA 0.199 4.519 4.320 0.000 0.000 0.247 136 A C 0.498 178.117 177.584 0.058 0.000 1.067 136 A CA 0.392 52.479 52.037 0.083 0.000 0.757 136 A CB -0.243 18.800 19.000 0.072 0.000 0.996 136 A HN 0.532 nan 8.150 nan 0.000 0.504 137 D N 0.140 120.572 120.400 0.054 0.000 3.091 137 D HA -0.173 4.467 4.640 0.000 0.000 0.216 137 D C 0.469 176.774 176.300 0.007 0.000 1.129 137 D CA 0.965 54.975 54.000 0.017 0.000 0.913 137 D CB -1.527 39.270 40.800 -0.006 0.000 1.101 137 D HN 0.540 nan 8.370 nan 0.000 0.426 138 L N 1.322 122.588 121.223 0.073 0.000 2.362 138 L HA -0.064 4.276 4.340 0.000 0.000 0.219 138 L C 1.813 178.744 176.870 0.102 0.000 1.134 138 L CA 1.958 56.886 54.840 0.147 0.000 0.807 138 L CB -0.137 42.057 42.059 0.225 0.000 0.927 138 L HN 0.138 nan 8.230 nan 0.000 0.447 139 D N -1.402 119.004 120.400 0.010 0.000 2.349 139 D HA -0.113 4.527 4.640 0.000 0.000 0.215 139 D C 0.681 176.765 176.300 -0.360 0.000 1.016 139 D CA 0.284 54.238 54.000 -0.076 0.000 0.870 139 D CB 0.037 40.841 40.800 0.007 0.000 0.917 139 D HN 0.367 nan 8.370 nan 0.000 0.524 140 K N 1.079 121.191 120.400 -0.481 0.000 2.832 140 K HA 0.130 4.450 4.320 0.000 0.000 0.211 140 K C -0.589 175.429 176.600 -0.971 0.000 1.112 140 K CA -0.288 55.327 56.287 -1.120 0.000 1.108 140 K CB 0.494 32.717 32.500 -0.463 0.000 0.899 140 K HN -0.020 nan 8.250 nan 0.000 0.464 141 E N 0.494 120.298 120.200 -0.660 0.000 2.228 141 E HA -0.220 4.130 4.350 0.000 0.000 0.213 141 E C 0.523 177.024 176.600 -0.164 0.000 1.282 141 E CA 0.832 57.023 56.400 -0.348 0.000 0.707 141 E CB -1.400 28.145 29.700 -0.259 0.000 1.150 141 E HN 0.598 nan 8.360 nan 0.000 0.362 142 T N -3.858 110.631 114.554 -0.108 0.000 3.040 142 T HA 0.228 4.578 4.350 0.000 0.000 0.252 142 T C 0.952 175.664 174.700 0.020 0.000 1.064 142 T CA 0.469 62.542 62.100 -0.044 0.000 1.110 142 T CB 0.354 69.192 68.868 -0.050 0.000 0.921 142 T HN 0.313 nan 8.240 nan 0.000 0.480 143 V N -1.241 118.725 119.914 0.086 0.000 2.962 143 V HA 0.629 4.749 4.120 0.000 0.000 0.313 143 V C -1.740 174.478 176.094 0.207 0.000 1.099 143 V CA -1.451 60.932 62.300 0.140 0.000 0.971 143 V CB 1.989 33.899 31.823 0.145 0.000 1.028 143 V HN -0.044 nan 8.190 nan 0.000 0.430 144 D N 2.927 123.422 120.400 0.158 0.000 2.371 144 D HA 0.398 5.038 4.640 0.000 0.000 0.256 144 D C -0.203 176.261 176.300 0.273 0.000 1.193 144 D CA 0.439 54.546 54.000 0.177 0.000 0.881 144 D CB 0.637 41.495 40.800 0.097 0.000 1.143 144 D HN 0.438 nan 8.370 nan 0.000 0.473 145 F N 1.178 121.110 119.950 -0.030 0.000 2.234 145 F HA 0.522 5.049 4.527 -0.000 0.000 0.292 145 F C 0.812 176.615 175.800 0.005 0.000 1.187 145 F CA -0.877 57.099 58.000 -0.041 0.000 1.128 145 F CB 0.429 39.424 39.000 -0.009 0.000 1.507 145 F HN 0.004 nan 8.300 nan 0.000 0.512 146 V N 0.791 120.810 119.914 0.175 0.000 3.177 146 V HA 0.306 4.426 4.120 0.000 0.000 0.287 146 V C -2.551 173.542 176.094 -0.002 0.000 1.465 146 V CA -1.623 60.724 62.300 0.078 0.000 1.020 146 V CB 2.706 34.532 31.823 0.005 0.000 1.152 146 V HN 0.495 nan 8.190 nan 0.000 0.448 147 P HA 0.198 nan 4.420 nan 0.000 0.271 147 P C -0.675 176.589 177.300 -0.059 0.000 1.218 147 P CA 0.021 63.009 63.100 -0.187 0.000 0.780 147 P CB 0.425 32.012 31.700 -0.189 0.000 0.901 148 N N 2.485 121.161 118.700 -0.040 0.000 2.332 148 N HA -0.090 4.650 4.740 0.000 0.000 0.285 148 N C 1.417 176.947 175.510 0.033 0.000 1.292 148 N CA -0.149 52.954 53.050 0.089 0.000 0.947 148 N CB -0.648 37.951 38.487 0.188 0.000 1.084 148 N HN 0.510 nan 8.380 nan 0.000 0.529 149 Y N -1.389 118.945 120.300 0.058 0.000 2.384 149 Y HA -0.046 4.504 4.550 -0.000 0.000 0.289 149 Y C -0.224 175.677 175.900 0.001 0.000 1.152 149 Y CA 0.560 58.675 58.100 0.026 0.000 1.258 149 Y CB -0.483 37.988 38.460 0.017 0.000 0.979 149 Y HN 0.497 nan 8.280 nan 0.000 0.549 150 D N -0.470 119.615 120.400 -0.525 0.000 2.784 150 D HA 0.504 5.144 4.640 0.000 0.000 0.256 150 D C 1.061 177.213 176.300 -0.247 0.000 1.129 150 D CA -0.337 53.467 54.000 -0.327 0.000 1.102 150 D CB 0.155 40.717 40.800 -0.398 0.000 1.330 150 D HN 0.092 nan 8.370 nan 0.000 0.626 151 G N -1.267 107.426 108.800 -0.178 0.000 3.197 151 G HA2 0.268 4.228 3.960 0.000 0.000 0.167 151 G HA3 0.268 4.228 3.960 0.000 0.000 0.167 151 G C 0.844 175.647 174.900 -0.161 0.000 1.914 151 G CA 1.940 46.950 45.100 -0.150 0.000 0.956 151 G HN 1.369 nan 8.290 nan 0.000 0.480 152 T N -2.948 111.560 114.554 -0.077 0.000 9.737 152 T HA -0.257 4.093 4.350 0.000 0.000 0.414 152 T C 0.377 175.101 174.700 0.040 0.000 1.480 152 T CA 2.276 64.361 62.100 -0.026 0.000 2.467 152 T CB -1.201 67.618 68.868 -0.081 0.000 2.947 152 T HN 0.595 nan 8.240 nan 0.000 1.188 153 E N 0.841 121.052 120.200 0.017 0.000 2.390 153 E HA 0.660 5.010 4.350 0.000 0.000 0.277 153 E C -1.150 175.538 176.600 0.148 0.000 0.939 153 E CA -0.701 55.815 56.400 0.194 0.000 0.769 153 E CB 1.748 31.570 29.700 0.202 0.000 1.251 153 E HN 0.657 nan 8.360 nan 0.000 0.450 154 H N 0.067 119.292 119.070 0.259 0.000 2.679 154 H HA 0.736 5.292 4.556 0.000 0.000 0.367 154 H C -0.617 174.803 175.328 0.155 0.000 1.162 154 H CA -0.687 55.498 56.048 0.227 0.000 1.181 154 H CB 2.218 32.147 29.762 0.279 0.000 1.693 154 H HN 0.405 nan 8.280 nan 0.000 0.538 155 I N 2.399 122.941 120.570 -0.047 0.000 2.692 155 I HA 0.386 4.556 4.170 0.000 0.000 0.293 155 I C -2.825 172.737 176.117 -0.925 0.000 1.200 155 I CA -2.632 58.233 61.300 -0.724 0.000 1.036 155 I CB 2.655 40.321 38.000 -0.556 0.000 1.258 155 I HN 0.394 nan 8.210 nan 0.000 0.421 156 P HA 0.005 nan 4.420 nan 0.000 0.265 156 P C -0.173 176.831 177.300 -0.492 0.000 1.187 156 P CA 0.166 62.634 63.100 -1.054 0.000 0.766 156 P CB 1.149 32.231 31.700 -1.029 0.000 0.820 157 A N 3.609 126.276 122.820 -0.256 0.000 2.030 157 A HA 0.214 4.534 4.320 0.000 0.000 0.215 157 A C 0.991 178.499 177.584 -0.126 0.000 1.164 157 A CA 1.314 53.265 52.037 -0.143 0.000 0.697 157 A CB -0.242 18.721 19.000 -0.061 0.000 0.827 157 A HN 0.535 nan 8.150 nan 0.000 0.457 158 V N -4.314 115.527 119.914 -0.121 0.000 3.216 158 V HA 0.628 4.748 4.120 0.000 0.000 0.302 158 V C -0.830 175.230 176.094 -0.057 0.000 1.286 158 V CA -1.413 60.832 62.300 -0.091 0.000 1.048 158 V CB 1.491 33.260 31.823 -0.091 0.000 1.081 158 V HN 0.101 nan 8.190 nan 0.000 0.442 159 M N 2.039 121.630 119.600 -0.016 0.000 2.367 159 M HA 0.494 4.974 4.480 0.000 0.000 0.339 159 M C -2.402 173.997 176.300 0.165 0.000 1.177 159 M CA -2.556 52.767 55.300 0.037 0.000 1.068 159 M CB 1.125 33.735 32.600 0.017 0.000 1.602 159 M HN 0.464 nan 8.290 nan 0.000 0.457 160 P HA 0.040 nan 4.420 nan 0.000 0.254 160 P C 0.175 177.527 177.300 0.088 0.000 1.631 160 P CA 0.013 63.167 63.100 0.089 0.000 0.861 160 P CB -0.612 31.108 31.700 0.033 0.000 1.663 161 T N 0.456 115.117 114.554 0.180 0.000 2.822 161 T HA -0.007 4.343 4.350 0.000 0.000 0.288 161 T C 1.261 176.083 174.700 0.204 0.000 0.991 161 T CA 0.239 62.435 62.100 0.162 0.000 1.176 161 T CB 0.003 68.968 68.868 0.162 0.000 0.951 161 T HN 0.106 nan 8.240 nan 0.000 0.526 162 R N 2.946 123.529 120.500 0.139 0.000 2.313 162 R HA 0.206 4.546 4.340 0.000 0.000 0.199 162 R C -0.065 176.376 176.300 0.236 0.000 0.958 162 R CA 0.010 56.210 56.100 0.168 0.000 1.047 162 R CB 0.474 30.827 30.300 0.090 0.000 0.955 162 R HN 0.397 nan 8.270 nan 0.000 0.481 163 V N 1.933 121.931 119.914 0.139 0.000 2.495 163 V HA 0.286 4.406 4.120 0.000 0.000 0.298 163 V C -2.365 173.548 176.094 -0.302 0.000 1.031 163 V CA -2.279 59.960 62.300 -0.102 0.000 0.871 163 V CB 2.024 33.736 31.823 -0.184 0.000 0.988 163 V HN -0.060 nan 8.190 nan 0.000 0.432 164 P HA 0.215 nan 4.420 nan 0.000 0.238 164 P C 0.422 177.431 177.300 -0.483 0.000 1.794 164 P CA -0.095 62.364 63.100 -1.068 0.000 1.088 164 P CB 0.076 30.891 31.700 -1.475 0.000 1.923 165 N N 1.893 120.420 118.700 -0.288 0.000 2.223 165 N HA -0.166 4.574 4.740 0.000 0.000 0.185 165 N C 1.380 176.800 175.510 -0.151 0.000 1.016 165 N CA 0.871 53.805 53.050 -0.193 0.000 0.863 165 N CB -0.624 37.782 38.487 -0.134 0.000 0.983 165 N HN 0.128 nan 8.380 nan 0.000 0.429 166 L N 0.233 121.361 121.223 -0.157 0.000 2.013 166 L HA -0.100 4.240 4.340 0.000 0.000 0.212 166 L C 1.931 178.742 176.870 -0.100 0.000 1.073 166 L CA 1.637 56.402 54.840 -0.124 0.000 0.753 166 L CB -0.563 41.400 42.059 -0.160 0.000 0.890 166 L HN 0.256 nan 8.230 nan 0.000 0.432 167 L N -2.381 118.745 121.223 -0.162 0.000 2.049 167 L HA -0.116 4.224 4.340 0.000 0.000 0.203 167 L C 2.400 179.282 176.870 0.020 0.000 1.074 167 L CA 0.705 55.464 54.840 -0.134 0.000 0.749 167 L CB -0.509 41.331 42.059 -0.366 0.000 0.907 167 L HN 0.035 nan 8.230 nan 0.000 0.439 168 V N 0.424 120.285 119.914 -0.089 0.000 2.252 168 V HA -0.358 3.762 4.120 0.000 0.000 0.249 168 V C 1.702 177.836 176.094 0.066 0.000 1.056 168 V CA 2.471 64.757 62.300 -0.024 0.000 1.022 168 V CB -0.579 31.120 31.823 -0.206 0.000 0.641 168 V HN 0.517 nan 8.190 nan 0.000 0.445 169 N N -1.481 117.226 118.700 0.011 0.000 2.299 169 N HA 0.325 5.065 4.740 0.000 0.000 0.187 169 N C 0.767 176.289 175.510 0.020 0.000 1.099 169 N CA 0.440 53.500 53.050 0.018 0.000 0.867 169 N CB 0.678 39.153 38.487 -0.019 0.000 0.974 169 N HN 0.575 nan 8.380 nan 0.000 0.477 170 G N 0.266 109.088 108.800 0.036 0.000 2.806 170 G HA2 -0.238 3.722 3.960 0.000 0.000 0.236 170 G HA3 -0.238 3.722 3.960 0.000 0.000 0.236 170 G C -0.379 174.575 174.900 0.089 0.000 1.387 170 G CA 0.031 45.180 45.100 0.081 0.000 0.884 170 G HN 0.231 nan 8.290 nan 0.000 0.560 171 T N -1.236 113.404 114.554 0.143 0.000 2.957 171 T HA 0.642 4.992 4.350 0.000 0.000 0.336 171 T C -0.022 174.780 174.700 0.171 0.000 1.462 171 T CA 0.690 62.873 62.100 0.138 0.000 1.073 171 T CB 1.295 70.224 68.868 0.102 0.000 1.319 171 T HN 1.330 nan 8.240 nan 0.000 0.485 180 T N 0.464 115.045 114.554 0.045 0.000 2.896 180 T HA 0.764 5.114 4.350 0.000 0.000 0.297 180 T C -0.748 173.994 174.700 0.071 0.000 1.108 180 T CA -0.702 61.441 62.100 0.071 0.000 1.004 180 T CB 1.731 70.650 68.868 0.086 0.000 1.159 180 T HN 0.821 nan 8.240 nan 0.000 0.499 181 N N 1.108 119.872 118.700 0.108 0.000 3.112 181 N HA 0.253 4.993 4.740 0.000 0.000 0.231 181 N C -1.959 173.724 175.510 0.290 0.000 1.385 181 N CA -0.248 52.884 53.050 0.138 0.000 0.790 181 N CB 0.615 39.077 38.487 -0.042 0.000 1.563 181 N HN 0.389 nan 8.380 nan 0.000 0.613 182 I N 4.317 125.070 120.570 0.306 0.000 2.355 182 I HA 0.424 4.594 4.170 0.000 0.000 0.288 182 I C -1.951 174.355 176.117 0.315 0.000 0.999 182 I CA -2.163 59.319 61.300 0.305 0.000 1.163 182 I CB 1.492 39.606 38.000 0.191 0.000 1.316 182 I HN 0.264 nan 8.210 nan 0.000 0.454 183 P HA 0.294 nan 4.420 nan 0.000 0.274 183 P C -2.768 174.351 177.300 -0.301 0.000 1.237 183 P CA -1.597 61.440 63.100 -0.106 0.000 0.793 183 P CB 0.261 31.632 31.700 -0.549 0.000 0.977 184 P HA 0.188 nan 4.420 nan 0.000 0.274 184 P C -0.421 176.502 177.300 -0.627 0.000 1.256 184 P CA 0.383 63.262 63.100 -0.367 0.000 0.795 184 P CB 0.834 32.332 31.700 -0.337 0.000 1.038 185 H N -1.280 117.672 119.070 -0.197 0.000 2.990 185 H HA 0.240 4.796 4.556 0.000 0.000 0.343 185 H C -0.210 175.097 175.328 -0.036 0.000 1.270 185 H CA -0.640 55.311 56.048 -0.161 0.000 1.118 185 H CB 1.619 31.296 29.762 -0.142 0.000 1.861 185 H HN 0.442 nan 8.280 nan 0.000 0.544 186 N N 1.564 120.329 118.700 0.109 0.000 2.458 186 N HA -0.043 4.697 4.740 0.000 0.000 0.270 186 N C 0.901 176.453 175.510 0.069 0.000 1.102 186 N CA -0.180 52.947 53.050 0.128 0.000 0.967 186 N CB 1.200 39.727 38.487 0.067 0.000 1.078 186 N HN 0.366 nan 8.380 nan 0.000 0.471 187 L N 4.600 125.849 121.223 0.045 0.000 2.046 187 L HA -0.121 4.219 4.340 0.000 0.000 0.208 187 L C 2.123 178.928 176.870 -0.110 0.000 1.077 187 L CA 1.965 56.676 54.840 -0.214 0.000 0.747 187 L CB -1.004 40.728 42.059 -0.545 0.000 0.896 187 L HN 0.643 nan 8.230 nan 0.000 0.432 188 T N -0.622 113.918 114.554 -0.024 0.000 2.720 188 T HA -0.191 4.159 4.350 0.000 0.000 0.268 188 T C 1.720 176.408 174.700 -0.021 0.000 1.037 188 T CA 1.751 63.842 62.100 -0.015 0.000 1.144 188 T CB -0.209 68.670 68.868 0.020 0.000 0.864 188 T HN 0.467 nan 8.240 nan 0.000 0.444 189 E N 0.302 120.500 120.200 -0.003 0.000 2.072 189 E HA -0.069 4.281 4.350 0.000 0.000 0.191 189 E C 2.383 178.957 176.600 -0.043 0.000 0.985 189 E CA 0.861 57.267 56.400 0.011 0.000 0.801 189 E CB -0.129 29.594 29.700 0.037 0.000 0.750 189 E HN 0.268 nan 8.360 nan 0.000 0.452 190 V N 1.709 121.566 119.914 -0.095 0.000 2.427 190 V HA -0.223 3.897 4.120 0.000 0.000 0.248 190 V C 2.248 178.243 176.094 -0.166 0.000 1.051 190 V CA 1.010 63.210 62.300 -0.166 0.000 1.048 190 V CB -0.315 31.364 31.823 -0.239 0.000 0.666 190 V HN 0.277 nan 8.190 nan 0.000 0.456 191 I N 0.923 121.407 120.570 -0.144 0.000 2.179 191 I HA -0.191 3.979 4.170 0.000 0.000 0.242 191 I C 2.338 178.381 176.117 -0.122 0.000 1.088 191 I CA 1.594 62.826 61.300 -0.113 0.000 1.357 191 I CB -1.405 36.543 38.000 -0.086 0.000 1.051 191 I HN 0.389 nan 8.210 nan 0.000 0.409 192 N N 1.346 119.962 118.700 -0.140 0.000 2.149 192 N HA -0.127 4.613 4.740 0.000 0.000 0.188 192 N C 1.880 177.129 175.510 -0.434 0.000 1.019 192 N CA 1.546 54.452 53.050 -0.240 0.000 0.857 192 N CB -0.298 38.083 38.487 -0.176 0.000 0.997 192 N HN 0.371 nan 8.380 nan 0.000 0.426 193 A N 0.211 122.839 122.820 -0.320 0.000 1.972 193 A HA -0.110 4.210 4.320 0.000 0.000 0.219 193 A C 2.559 180.022 177.584 -0.201 0.000 1.169 193 A CA 1.043 52.910 52.037 -0.283 0.000 0.635 193 A CB -0.769 18.145 19.000 -0.143 0.000 0.810 193 A HN 0.418 nan 8.150 nan 0.000 0.446 194 C N -1.159 118.055 119.300 -0.143 0.000 2.486 194 C HA 0.085 4.545 4.460 0.000 0.000 0.279 194 C C 2.591 177.536 174.990 -0.075 0.000 1.302 194 C CA 0.685 59.668 59.018 -0.058 0.000 1.720 194 C CB -1.401 26.360 27.740 0.036 0.000 2.030 194 C HN 0.636 nan 8.230 nan 0.000 0.490 195 L N 1.317 122.476 121.223 -0.106 0.000 1.989 195 L HA -0.200 4.140 4.340 0.000 0.000 0.211 195 L C 2.924 179.732 176.870 -0.104 0.000 1.071 195 L CA 1.812 56.596 54.840 -0.093 0.000 0.749 195 L CB -0.815 41.185 42.059 -0.098 0.000 0.890 195 L HN 0.345 nan 8.230 nan 0.000 0.431 196 A N -0.205 122.513 122.820 -0.170 0.000 1.917 196 A HA -0.278 4.042 4.320 0.000 0.000 0.219 196 A C 2.208 179.744 177.584 -0.080 0.000 1.182 196 A CA 2.116 54.074 52.037 -0.131 0.000 0.633 196 A CB -0.846 18.029 19.000 -0.208 0.000 0.819 196 A HN 0.364 nan 8.150 nan 0.000 0.448 197 L N -0.418 120.753 121.223 -0.087 0.000 2.131 197 L HA -0.101 4.239 4.340 0.000 0.000 0.210 197 L C 2.038 178.877 176.870 -0.051 0.000 1.092 197 L CA 1.432 56.233 54.840 -0.065 0.000 0.759 197 L CB -0.267 41.753 42.059 -0.064 0.000 0.903 197 L HN 0.352 nan 8.230 nan 0.000 0.435 198 I N -0.185 120.354 120.570 -0.050 0.000 2.315 198 I HA -0.208 3.962 4.170 0.000 0.000 0.248 198 I C 1.763 177.857 176.117 -0.038 0.000 1.117 198 I CA 1.173 62.447 61.300 -0.043 0.000 1.404 198 I CB -1.263 36.711 38.000 -0.044 0.000 1.071 198 I HN 0.363 nan 8.210 nan 0.000 0.419 199 D N 0.484 120.862 120.400 -0.037 0.000 2.317 199 D HA -0.069 4.571 4.640 0.000 0.000 0.211 199 D C 0.621 176.907 176.300 -0.023 0.000 0.966 199 D CA 0.616 54.599 54.000 -0.028 0.000 0.876 199 D CB -0.126 40.660 40.800 -0.024 0.000 0.927 199 D HN 0.266 nan 8.370 nan 0.000 0.519 200 N N -0.255 118.429 118.700 -0.027 0.000 2.752 200 N HA -0.049 4.691 4.740 0.000 0.000 0.268 200 N C 0.051 175.542 175.510 -0.031 0.000 1.190 200 N CA -0.204 52.832 53.050 -0.023 0.000 0.897 200 N CB 1.229 39.708 38.487 -0.014 0.000 1.515 200 N HN -0.228 nan 8.380 nan 0.000 0.567 201 S N 1.415 117.096 115.700 -0.030 0.000 2.603 201 S HA 0.079 4.549 4.470 0.000 0.000 0.220 201 S C 0.292 174.869 174.600 -0.040 0.000 0.967 201 S CA 0.294 58.472 58.200 -0.037 0.000 0.920 201 S CB 0.041 63.223 63.200 -0.029 0.000 0.773 201 S HN 0.471 nan 8.310 nan 0.000 0.529 202 E N 1.236 121.417 120.200 -0.032 0.000 2.423 202 E HA 0.295 4.645 4.350 0.000 0.000 0.198 202 E C -0.297 176.280 176.600 -0.039 0.000 1.038 202 E CA -0.406 55.977 56.400 -0.029 0.000 1.011 202 E CB -0.054 29.638 29.700 -0.012 0.000 1.118 202 E HN 0.398 nan 8.360 nan 0.000 0.451 203 L N 2.695 123.883 121.223 -0.059 0.000 2.559 203 L HA -0.025 4.315 4.340 0.000 0.000 0.274 203 L C 0.693 177.496 176.870 -0.112 0.000 1.205 203 L CA 0.465 55.264 54.840 -0.068 0.000 0.907 203 L CB 0.249 42.260 42.059 -0.081 0.000 1.153 203 L HN 0.069 nan 8.230 nan 0.000 0.490 204 T N 1.433 115.952 114.554 -0.059 0.000 2.882 204 T HA 0.202 4.552 4.350 0.000 0.000 0.287 204 T C 1.262 175.923 174.700 -0.065 0.000 1.014 204 T CA -0.223 61.855 62.100 -0.037 0.000 1.049 204 T CB 0.369 69.267 68.868 0.050 0.000 1.001 204 T HN 0.403 nan 8.240 nan 0.000 0.525 205 F N 0.256 120.232 119.950 0.043 0.000 2.171 205 F HA 0.025 4.552 4.527 0.000 0.000 0.300 205 F C 2.688 178.524 175.800 0.061 0.000 1.090 205 F CA 1.790 59.825 58.000 0.058 0.000 1.293 205 F CB -0.399 38.641 39.000 0.066 0.000 1.013 205 F HN 0.823 nan 8.300 nan 0.000 0.486 206 E N 0.384 120.716 120.200 0.218 0.000 2.077 206 E HA -0.242 4.108 4.350 0.000 0.000 0.193 206 E C 1.895 178.541 176.600 0.076 0.000 0.989 206 E CA 1.603 58.082 56.400 0.131 0.000 0.800 206 E CB -0.066 29.690 29.700 0.093 0.000 0.746 206 E HN 0.513 nan 8.360 nan 0.000 0.452 207 E N 0.143 120.375 120.200 0.054 0.000 2.152 207 E HA -0.131 4.219 4.350 0.000 0.000 0.192 207 E C 2.131 178.759 176.600 0.048 0.000 0.983 207 E CA 0.757 57.171 56.400 0.024 0.000 0.818 207 E CB 0.011 29.732 29.700 0.035 0.000 0.758 207 E HN 0.369 nan 8.360 nan 0.000 0.467 208 I N 0.947 121.561 120.570 0.073 0.000 2.252 208 I HA -0.264 3.906 4.170 0.000 0.000 0.245 208 I C 2.192 178.376 176.117 0.111 0.000 1.102 208 I CA 0.956 62.313 61.300 0.094 0.000 1.385 208 I CB -0.139 37.866 38.000 0.008 0.000 1.064 208 I HN 0.126 nan 8.210 nan 0.000 0.414 209 L N 0.398 121.701 121.223 0.134 0.000 2.261 209 L HA -0.232 4.108 4.340 0.000 0.000 0.216 209 L C 2.287 179.190 176.870 0.054 0.000 1.114 209 L CA 1.342 56.270 54.840 0.146 0.000 0.777 209 L CB -0.496 41.651 42.059 0.147 0.000 0.910 209 L HN 0.310 nan 8.230 nan 0.000 0.440 210 E N -1.350 118.824 120.200 -0.044 0.000 2.152 210 E HA -0.149 4.201 4.350 0.000 0.000 0.192 210 E C 1.980 178.455 176.600 -0.208 0.000 0.983 210 E CA 0.648 56.953 56.400 -0.159 0.000 0.818 210 E CB 0.102 29.643 29.700 -0.264 0.000 0.758 210 E HN 0.578 nan 8.360 nan 0.000 0.467 211 H N -0.458 118.621 119.070 0.015 0.000 2.431 211 H HA 0.166 4.722 4.556 0.000 0.000 0.295 211 H C 0.693 176.026 175.328 0.008 0.000 1.038 211 H CA 0.703 56.751 56.048 -0.000 0.000 1.360 211 H CB 0.656 30.404 29.762 -0.023 0.000 1.433 211 H HN 0.052 nan 8.280 nan 0.000 0.536 212 I N 2.428 123.080 120.570 0.138 0.000 2.555 212 I HA 0.158 4.328 4.170 0.000 0.000 0.275 212 I C -2.039 174.200 176.117 0.203 0.000 1.082 212 I CA -1.664 59.710 61.300 0.123 0.000 1.167 212 I CB 2.076 40.087 38.000 0.018 0.000 1.312 212 I HN -0.153 nan 8.210 nan 0.000 0.493 213 P HA 0.070 nan 4.420 nan 0.000 0.225 213 P C 0.706 178.094 177.300 0.147 0.000 1.156 213 P CA 0.506 63.682 63.100 0.126 0.000 0.787 213 P CB 0.492 32.223 31.700 0.052 0.000 0.802 214 G N -2.303 106.616 108.800 0.198 0.000 2.315 214 G HA2 0.294 4.254 3.960 0.000 0.000 0.294 214 G HA3 0.294 4.254 3.960 0.000 0.000 0.294 214 G C -3.371 171.564 174.900 0.060 0.000 1.300 214 G CA -0.852 44.337 45.100 0.148 0.000 0.843 214 G HN -0.356 nan 8.290 nan 0.000 0.527 215 P HA 0.335 nan 4.420 nan 0.000 0.271 215 P C -0.940 175.974 177.300 -0.644 0.000 1.238 215 P CA 0.303 62.927 63.100 -0.793 0.000 0.794 215 P CB 0.609 31.640 31.700 -1.115 0.000 0.959 216 D N -0.062 119.864 120.400 -0.790 0.000 2.328 216 D HA 0.281 4.921 4.640 0.000 0.000 0.243 216 D C -1.277 174.674 176.300 -0.582 0.000 1.324 216 D CA -0.375 53.329 54.000 -0.492 0.000 0.966 216 D CB -0.227 40.439 40.800 -0.223 0.000 1.324 216 D HN -0.037 nan 8.370 nan 0.000 0.549 217 F N 2.875 122.638 119.950 -0.311 0.000 2.459 217 F HA 0.278 4.805 4.527 0.000 0.000 0.346 217 F C -0.753 174.904 175.800 -0.239 0.000 1.128 217 F CA -1.716 56.042 58.000 -0.404 0.000 1.268 217 F CB 0.492 39.242 39.000 -0.418 0.000 1.161 217 F HN 0.243 nan 8.300 nan 0.000 0.583 218 P HA -0.127 nan 4.420 nan 0.000 0.222 218 P C 0.898 178.252 177.300 0.091 0.000 1.147 218 P CA 1.520 64.616 63.100 -0.007 0.000 0.790 218 P CB -0.295 31.421 31.700 0.027 0.000 0.780 219 T N -4.194 110.472 114.554 0.186 0.000 3.188 219 T HA 0.566 4.916 4.350 0.000 0.000 0.250 219 T C 0.952 175.729 174.700 0.127 0.000 1.077 219 T CA 0.215 62.421 62.100 0.177 0.000 0.967 219 T CB -0.449 68.558 68.868 0.231 0.000 1.006 219 T HN 0.292 nan 8.240 nan 0.000 0.552 220 A N 0.739 123.625 122.820 0.111 0.000 5.570 220 A HA 0.292 4.612 4.320 0.000 0.000 0.277 220 A C 1.133 178.785 177.584 0.114 0.000 2.110 220 A CA 0.464 52.554 52.037 0.088 0.000 0.715 220 A CB -1.786 17.253 19.000 0.065 0.000 1.145 220 A HN 2.391 nan 8.150 nan 0.000 0.356 221 G N -2.516 106.334 108.800 0.084 0.000 2.627 221 G HA2 0.374 4.334 3.960 0.000 0.000 0.214 221 G HA3 0.374 4.334 3.960 0.000 0.000 0.214 221 G C -0.464 174.473 174.900 0.062 0.000 1.331 221 G CA -0.061 45.083 45.100 0.074 0.000 0.891 221 G HN 2.142 nan 8.290 nan 0.000 0.539 222 I N 0.378 120.973 120.570 0.040 0.000 2.569 222 I HA 0.435 4.605 4.170 0.000 0.000 0.290 222 I C -0.137 175.984 176.117 0.008 0.000 1.088 222 I CA -0.988 60.323 61.300 0.018 0.000 1.047 222 I CB 1.842 39.840 38.000 -0.005 0.000 1.237 222 I HN 0.410 nan 8.210 nan 0.000 0.421 223 I N 4.132 124.711 120.570 0.016 0.000 2.498 223 I HA 0.489 4.659 4.170 0.000 0.000 0.301 223 I C 0.360 176.465 176.117 -0.020 0.000 0.984 223 I CA -0.241 61.066 61.300 0.011 0.000 1.204 223 I CB 1.757 39.767 38.000 0.015 0.000 1.362 223 I HN 0.665 nan 8.210 nan 0.000 0.471 224 S N 1.831 117.514 115.700 -0.028 0.000 2.570 224 S HA 0.828 5.298 4.470 0.000 0.000 0.286 224 S C -0.088 174.495 174.600 -0.029 0.000 1.099 224 S CA -0.141 58.038 58.200 -0.035 0.000 0.913 224 S CB 2.057 65.225 63.200 -0.053 0.000 1.085 224 S HN 1.426 nan 8.310 nan 0.000 0.480 225 G N 2.118 110.900 108.800 -0.029 0.000 2.871 225 G HA2 -0.147 3.813 3.960 0.000 0.000 0.262 225 G HA3 -0.147 3.813 3.960 0.000 0.000 0.262 225 G C 0.470 175.346 174.900 -0.041 0.000 1.126 225 G CA -0.137 44.946 45.100 -0.028 0.000 1.130 225 G HN 0.703 nan 8.290 nan 0.000 0.549 226 R N 0.459 120.934 120.500 -0.042 0.000 2.105 226 R HA -0.090 4.250 4.340 0.000 0.000 0.239 226 R C 3.013 179.272 176.300 -0.067 0.000 1.135 226 R CA 1.805 57.871 56.100 -0.057 0.000 0.967 226 R CB -0.331 29.945 30.300 -0.039 0.000 0.861 226 R HN 0.862 nan 8.270 nan 0.000 0.442 227 A N 1.113 123.904 122.820 -0.048 0.000 1.917 227 A HA -0.136 4.184 4.320 0.000 0.000 0.219 227 A C 2.455 180.003 177.584 -0.060 0.000 1.182 227 A CA 1.942 53.952 52.037 -0.046 0.000 0.633 227 A CB -1.172 17.810 19.000 -0.030 0.000 0.819 227 A HN 0.464 nan 8.150 nan 0.000 0.448 228 G N 0.000 108.768 108.800 -0.055 0.000 2.440 228 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 228 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 228 G C 1.529 176.361 174.900 -0.112 0.000 1.154 228 G CA 1.168 46.238 45.100 -0.051 0.000 0.767 228 G HN 0.507 nan 8.290 nan 0.000 0.552 229 I N 0.409 120.869 120.570 -0.183 0.000 2.179 229 I HA -0.157 4.013 4.170 0.000 0.000 0.242 229 I C 2.666 178.496 176.117 -0.477 0.000 1.088 229 I CA 1.684 62.738 61.300 -0.410 0.000 1.357 229 I CB -0.259 37.518 38.000 -0.371 0.000 1.051 229 I HN 0.304 nan 8.210 nan 0.000 0.409 230 E N 0.970 121.035 120.200 -0.225 0.000 2.106 230 E HA -0.255 4.095 4.350 0.000 0.000 0.192 230 E C 2.133 178.690 176.600 -0.071 0.000 0.984 230 E CA 1.027 57.366 56.400 -0.101 0.000 0.806 230 E CB 0.045 29.720 29.700 -0.043 0.000 0.750 230 E HN 0.410 nan 8.360 nan 0.000 0.458 231 E N -0.196 119.958 120.200 -0.076 0.000 2.072 231 E HA -0.191 4.159 4.350 0.000 0.000 0.191 231 E C 1.932 178.521 176.600 -0.017 0.000 0.985 231 E CA 0.921 57.290 56.400 -0.051 0.000 0.801 231 E CB -0.085 29.594 29.700 -0.035 0.000 0.750 231 E HN 0.347 nan 8.360 nan 0.000 0.452 232 A N 0.500 123.317 122.820 -0.005 0.000 1.873 232 A HA -0.174 4.146 4.320 0.000 0.000 0.215 232 A C 1.950 179.677 177.584 0.239 0.000 1.186 232 A CA 1.182 53.274 52.037 0.091 0.000 0.616 232 A CB -0.780 18.270 19.000 0.083 0.000 0.823 232 A HN 0.335 nan 8.150 nan 0.000 0.442 233 Y N 0.106 120.446 120.300 0.068 0.000 2.224 233 Y HA -0.116 4.434 4.550 0.000 0.000 0.289 233 Y C 2.556 178.495 175.900 0.066 0.000 1.146 233 Y CA 1.233 59.404 58.100 0.119 0.000 1.182 233 Y CB -0.634 37.922 38.460 0.161 0.000 0.983 233 Y HN 0.334 nan 8.280 nan 0.000 0.524 234 R N -1.479 119.010 120.500 -0.018 0.000 2.161 234 R HA -0.002 4.338 4.340 0.000 0.000 0.213 234 R C 1.705 177.877 176.300 -0.213 0.000 1.055 234 R CA 1.525 57.336 56.100 -0.482 0.000 0.996 234 R CB -0.112 29.858 30.300 -0.550 0.000 0.901 234 R HN 0.201 nan 8.270 nan 0.000 0.456 235 T N -2.075 112.452 114.554 -0.044 0.000 3.056 235 T HA 0.206 4.556 4.350 0.000 0.000 0.243 235 T C 1.198 175.937 174.700 0.064 0.000 0.995 235 T CA 0.753 62.852 62.100 -0.002 0.000 1.091 235 T CB 1.075 69.937 68.868 -0.010 0.000 0.990 235 T HN 0.441 nan 8.240 nan 0.000 0.464 236 G N 1.673 110.543 108.800 0.115 0.000 2.211 236 G HA2 -0.147 3.813 3.960 0.000 0.000 0.201 236 G HA3 -0.147 3.813 3.960 0.000 0.000 0.201 236 G C 0.073 175.053 174.900 0.133 0.000 0.997 236 G CA -0.636 44.554 45.100 0.150 0.000 0.652 236 G HN 0.446 nan 8.290 nan 0.000 0.500 237 R N 0.099 120.658 120.500 0.098 0.000 2.500 237 R HA 0.595 4.935 4.340 0.000 0.000 0.299 237 R C -0.086 176.254 176.300 0.067 0.000 1.038 237 R CA 0.030 56.180 56.100 0.083 0.000 0.903 237 R CB 1.864 32.197 30.300 0.055 0.000 1.177 237 R HN 0.542 nan 8.270 nan 0.000 0.455 238 G N 2.077 110.928 108.800 0.085 0.000 2.684 238 G HA2 0.475 4.435 3.960 0.000 0.000 0.290 238 G HA3 0.475 4.435 3.960 0.000 0.000 0.290 238 G C -1.577 173.376 174.900 0.089 0.000 1.425 238 G CA -0.723 44.414 45.100 0.062 0.000 0.822 238 G HN 0.314 nan 8.290 nan 0.000 0.482 239 K N -0.124 120.316 120.400 0.067 0.000 2.378 239 K HA 0.732 5.052 4.320 0.000 0.000 0.252 239 K C -0.607 176.042 176.600 0.081 0.000 0.931 239 K CA -0.659 55.681 56.287 0.089 0.000 0.794 239 K CB 2.377 34.909 32.500 0.052 0.000 1.181 239 K HN 0.849 nan 8.250 nan 0.000 0.425 240 I N -2.435 118.211 120.570 0.128 0.000 3.239 240 I HA 0.584 4.754 4.170 0.000 0.000 0.314 240 I C -1.057 175.115 176.117 0.092 0.000 1.126 240 I CA -1.329 60.022 61.300 0.085 0.000 0.973 240 I CB 2.275 40.317 38.000 0.070 0.000 1.252 240 I HN 0.425 nan 8.210 nan 0.000 0.463 241 K N 2.070 122.497 120.400 0.046 0.000 2.259 241 K HA 0.701 5.021 4.320 0.000 0.000 0.252 241 K C -1.397 175.206 176.600 0.006 0.000 0.936 241 K CA -0.553 55.746 56.287 0.021 0.000 0.810 241 K CB 2.535 35.022 32.500 -0.021 0.000 1.143 241 K HN 0.501 nan 8.250 nan 0.000 0.427 242 I N 3.192 123.757 120.570 -0.008 0.000 2.411 242 I HA 0.352 4.522 4.170 0.000 0.000 0.284 242 I C -0.148 175.930 176.117 -0.065 0.000 1.012 242 I CA -0.682 60.597 61.300 -0.036 0.000 1.119 242 I CB 1.518 39.466 38.000 -0.088 0.000 1.261 242 I HN 0.362 nan 8.210 nan 0.000 0.448 243 R N 3.461 123.902 120.500 -0.098 0.000 2.573 243 R HA 0.775 5.115 4.340 0.000 0.000 0.272 243 R C -0.066 176.238 176.300 0.007 0.000 1.009 243 R CA -0.646 55.363 56.100 -0.151 0.000 1.059 243 R CB 1.889 31.966 30.300 -0.373 0.000 1.112 243 R HN 0.698 nan 8.270 nan 0.000 0.517 244 A N 1.686 124.597 122.820 0.152 0.000 2.287 244 A HA 0.299 4.619 4.320 0.000 0.000 0.273 244 A C -0.240 177.471 177.584 0.212 0.000 1.091 244 A CA -0.357 51.789 52.037 0.182 0.000 0.817 244 A CB 0.513 19.641 19.000 0.212 0.000 1.069 244 A HN 0.729 nan 8.150 nan 0.000 0.492 245 R N 0.554 121.158 120.500 0.173 0.000 2.265 245 R HA 0.589 4.929 4.340 0.000 0.000 0.328 245 R C -0.655 175.788 176.300 0.237 0.000 0.969 245 R CA 0.035 56.248 56.100 0.188 0.000 0.832 245 R CB 0.852 31.238 30.300 0.144 0.000 1.139 245 R HN 0.904 nan 8.270 nan 0.000 0.457 246 A N 2.654 125.604 122.820 0.216 0.000 2.454 246 A HA 0.633 4.953 4.320 0.000 0.000 0.302 246 A C -1.015 176.671 177.584 0.170 0.000 1.079 246 A CA -0.739 51.387 52.037 0.147 0.000 0.731 246 A CB 1.877 20.888 19.000 0.019 0.000 1.299 246 A HN 0.798 nan 8.150 nan 0.000 0.413 247 S N 0.315 116.113 115.700 0.163 0.000 2.566 247 S HA 0.813 5.283 4.470 0.000 0.000 0.298 247 S C -0.740 173.897 174.600 0.061 0.000 1.083 247 S CA -0.556 57.736 58.200 0.154 0.000 0.978 247 S CB 1.082 64.445 63.200 0.271 0.000 1.073 247 S HN 0.573 nan 8.310 nan 0.000 0.491 248 I N 1.893 122.490 120.570 0.045 0.000 2.362 248 I HA 0.339 4.509 4.170 0.000 0.000 0.289 248 I C -1.095 175.034 176.117 0.020 0.000 0.994 248 I CA -0.639 60.671 61.300 0.016 0.000 1.158 248 I CB 1.489 39.494 38.000 0.008 0.000 1.315 248 I HN 0.572 nan 8.210 nan 0.000 0.451 249 D N 5.972 126.378 120.400 0.011 0.000 2.280 249 D HA 0.380 5.020 4.640 0.000 0.000 0.243 249 D C 0.002 176.306 176.300 0.005 0.000 1.129 249 D CA -0.041 53.967 54.000 0.012 0.000 0.848 249 D CB 1.794 42.599 40.800 0.010 0.000 1.107 249 D HN 0.060 nan 8.370 nan 0.000 0.471 256 K N 0.241 120.638 120.400 -0.005 0.000 1.950 256 K HA 0.791 5.111 4.320 0.000 0.000 0.259 256 K C -0.063 176.533 176.600 -0.007 0.000 1.013 256 K CA -0.731 55.552 56.287 -0.007 0.000 1.147 256 K CB 0.992 33.487 32.500 -0.009 0.000 2.115 256 K HN 0.540 nan 8.250 nan 0.000 0.877 257 E N -0.079 120.115 120.200 -0.010 0.000 2.343 257 E HA 0.437 4.787 4.350 0.000 0.000 0.270 257 E C -1.382 175.207 176.600 -0.018 0.000 0.895 257 E CA -0.923 55.470 56.400 -0.011 0.000 0.767 257 E CB 2.306 31.999 29.700 -0.011 0.000 1.248 257 E HN 0.478 nan 8.360 nan 0.000 0.440 258 T N 0.439 114.981 114.554 -0.019 0.000 2.916 258 T HA 0.437 4.787 4.350 0.000 0.000 0.298 258 T C -0.836 173.842 174.700 -0.036 0.000 1.031 258 T CA -0.810 61.273 62.100 -0.029 0.000 0.993 258 T CB 0.724 69.574 68.868 -0.029 0.000 1.045 258 T HN 0.312 nan 8.240 nan 0.000 0.454 259 I N 5.257 125.795 120.570 -0.053 0.000 2.371 259 I HA 0.340 4.510 4.170 0.000 0.000 0.290 259 I C -0.110 175.950 176.117 -0.095 0.000 1.028 259 I CA -0.758 60.501 61.300 -0.069 0.000 1.345 259 I CB 0.887 38.834 38.000 -0.089 0.000 1.407 259 I HN 0.606 nan 8.210 nan 0.000 0.501 260 I N 7.570 128.068 120.570 -0.121 0.000 2.355 260 I HA 0.267 4.437 4.170 0.000 0.000 0.288 260 I C 0.036 175.923 176.117 -0.384 0.000 0.999 260 I CA -0.721 60.437 61.300 -0.238 0.000 1.163 260 I CB 1.592 39.437 38.000 -0.258 0.000 1.316 260 I HN 0.088 nan 8.210 nan 0.000 0.454 261 V N 7.160 126.889 119.914 -0.309 0.000 2.406 261 V HA 0.190 4.310 4.120 0.000 0.000 0.272 261 V C 0.822 176.746 176.094 -0.283 0.000 1.043 261 V CA -0.298 61.867 62.300 -0.225 0.000 0.915 261 V CB 0.694 32.456 31.823 -0.102 0.000 0.988 261 V HN 0.686 nan 8.190 nan 0.000 0.466 262 H N 2.111 121.191 119.070 0.017 0.000 2.553 262 H HA 0.238 4.794 4.556 0.000 0.000 0.276 262 H C 0.483 175.824 175.328 0.021 0.000 0.979 262 H CA 0.440 56.498 56.048 0.017 0.000 1.268 262 H CB 0.513 30.287 29.762 0.020 0.000 1.450 262 H HN 0.779 nan 8.280 nan 0.000 0.527 263 E N 0.410 120.697 120.200 0.145 0.000 2.352 263 E HA 0.434 4.784 4.350 0.000 0.000 0.280 263 E C -1.482 175.167 176.600 0.080 0.000 0.930 263 E CA -0.673 55.787 56.400 0.100 0.000 0.765 263 E CB 2.113 31.876 29.700 0.105 0.000 1.219 263 E HN 0.002 nan 8.360 nan 0.000 0.434 264 L N 1.661 122.919 121.223 0.059 0.000 2.332 264 L HA 0.564 4.904 4.340 0.000 0.000 0.269 264 L C -2.256 174.636 176.870 0.038 0.000 1.016 264 L CA -2.378 52.489 54.840 0.045 0.000 0.809 264 L CB 1.759 43.828 42.059 0.018 0.000 1.280 264 L HN 0.434 nan 8.230 nan 0.000 0.447 265 P HA -0.017 nan 4.420 nan 0.000 0.272 265 P C -1.154 176.132 177.300 -0.023 0.000 1.240 265 P CA -0.220 62.861 63.100 -0.033 0.000 0.791 265 P CB 0.255 31.933 31.700 -0.036 0.000 0.978 266 Y N 1.746 121.863 120.300 -0.306 0.000 2.597 266 Y HA -0.082 4.468 4.550 0.000 0.000 0.336 266 Y C 1.429 177.270 175.900 -0.098 0.000 1.216 266 Y CA 1.037 58.987 58.100 -0.250 0.000 1.463 266 Y CB -0.141 37.939 38.460 -0.633 0.000 1.303 266 Y HN 0.573 nan 8.280 nan 0.000 0.576 267 Q N 0.305 119.850 119.800 -0.424 0.000 2.324 267 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 267 Q C -0.328 175.587 176.000 -0.143 0.000 0.645 267 Q CA 0.858 56.452 55.803 -0.349 0.000 1.377 267 Q CB -2.242 26.250 28.738 -0.410 0.000 1.486 267 Q HN 0.549 nan 8.270 nan 0.000 0.796 268 V N -0.594 119.265 119.914 -0.090 0.000 2.509 268 V HA 0.517 4.637 4.120 0.000 0.000 0.284 268 V C 0.302 176.357 176.094 -0.065 0.000 1.047 268 V CA -0.790 61.474 62.300 -0.059 0.000 0.952 268 V CB 1.823 33.625 31.823 -0.035 0.000 0.988 268 V HN 0.206 nan 8.190 nan 0.000 0.469 269 N N 3.634 122.297 118.700 -0.062 0.000 2.411 269 N HA 0.130 4.870 4.740 0.000 0.000 0.259 269 N C 0.686 176.154 175.510 -0.069 0.000 1.103 269 N CA 0.125 53.130 53.050 -0.075 0.000 0.954 269 N CB 1.316 39.768 38.487 -0.058 0.000 1.085 269 N HN 0.942 nan 8.380 nan 0.000 0.485 270 K N 3.407 123.755 120.400 -0.087 0.000 2.057 270 K HA -0.122 4.198 4.320 0.000 0.000 0.207 270 K C 1.638 178.202 176.600 -0.060 0.000 1.049 270 K CA 1.549 57.794 56.287 -0.071 0.000 0.931 270 K CB -0.034 32.416 32.500 -0.084 0.000 0.714 270 K HN 0.637 nan 8.250 nan 0.000 0.440 271 A N 1.196 123.978 122.820 -0.064 0.000 1.877 271 A HA -0.170 4.150 4.320 0.000 0.000 0.216 271 A C 2.060 179.619 177.584 -0.041 0.000 1.186 271 A CA 1.534 53.541 52.037 -0.050 0.000 0.620 271 A CB -0.491 18.480 19.000 -0.050 0.000 0.822 271 A HN 0.297 nan 8.150 nan 0.000 0.443 272 R N -1.212 119.264 120.500 -0.040 0.000 2.091 272 R HA -0.137 4.203 4.340 0.000 0.000 0.238 272 R C 2.119 178.401 176.300 -0.030 0.000 1.136 272 R CA 1.462 57.543 56.100 -0.032 0.000 0.959 272 R CB -0.585 29.697 30.300 -0.030 0.000 0.856 272 R HN 0.485 nan 8.270 nan 0.000 0.437 273 L N 1.254 122.457 121.223 -0.033 0.000 1.994 273 L HA -0.179 4.161 4.340 0.000 0.000 0.208 273 L C 2.034 178.886 176.870 -0.031 0.000 1.071 273 L CA 1.712 56.535 54.840 -0.029 0.000 0.745 273 L CB -0.398 41.644 42.059 -0.029 0.000 0.892 273 L HN 0.093 nan 8.230 nan 0.000 0.431 274 I N -0.672 119.877 120.570 -0.035 0.000 2.264 274 I HA -0.267 3.903 4.170 0.000 0.000 0.248 274 I C 2.369 178.467 176.117 -0.030 0.000 1.111 274 I CA 1.390 62.669 61.300 -0.035 0.000 1.382 274 I CB -1.697 36.281 38.000 -0.037 0.000 1.060 274 I HN 0.352 nan 8.210 nan 0.000 0.418 275 E N 0.998 121.181 120.200 -0.028 0.000 2.204 275 E HA -0.210 4.140 4.350 0.000 0.000 0.194 275 E C 2.079 178.666 176.600 -0.022 0.000 0.989 275 E CA 0.894 57.280 56.400 -0.024 0.000 0.824 275 E CB -0.069 29.618 29.700 -0.022 0.000 0.756 275 E HN 0.293 nan 8.360 nan 0.000 0.477 276 K N 0.674 121.061 120.400 -0.022 0.000 2.057 276 K HA -0.061 4.259 4.320 0.000 0.000 0.206 276 K C 1.745 178.333 176.600 -0.020 0.000 1.050 276 K CA 1.428 57.703 56.287 -0.019 0.000 0.935 276 K CB -0.067 32.422 32.500 -0.018 0.000 0.715 276 K HN 0.087 nan 8.250 nan 0.000 0.439 277 M N -0.271 119.314 119.600 -0.025 0.000 2.175 277 M HA -0.049 4.431 4.480 0.000 0.000 0.264 277 M C 2.213 178.497 176.300 -0.026 0.000 1.063 277 M CA 1.566 56.849 55.300 -0.028 0.000 1.119 277 M CB -0.324 32.255 32.600 -0.035 0.000 1.377 277 M HN 0.271 nan 8.290 nan 0.000 0.415 278 A N 0.563 123.368 122.820 -0.025 0.000 1.902 278 A HA -0.175 4.145 4.320 0.000 0.000 0.217 278 A C 1.918 179.491 177.584 -0.019 0.000 1.181 278 A CA 1.724 53.748 52.037 -0.022 0.000 0.623 278 A CB -0.654 18.333 19.000 -0.022 0.000 0.818 278 A HN 0.521 nan 8.150 nan 0.000 0.443 279 E N -0.060 120.129 120.200 -0.018 0.000 2.058 279 E HA -0.178 4.172 4.350 0.000 0.000 0.194 279 E C 1.972 178.563 176.600 -0.015 0.000 0.997 279 E CA 1.297 57.688 56.400 -0.015 0.000 0.801 279 E CB -0.359 29.332 29.700 -0.014 0.000 0.746 279 E HN 0.621 nan 8.360 nan 0.000 0.450 280 L N 0.586 121.799 121.223 -0.016 0.000 2.012 280 L HA -0.183 4.157 4.340 0.000 0.000 0.210 280 L C 2.679 179.540 176.870 -0.016 0.000 1.073 280 L CA 0.963 55.794 54.840 -0.015 0.000 0.748 280 L CB -0.541 41.508 42.059 -0.017 0.000 0.891 280 L HN 0.134 nan 8.230 nan 0.000 0.431 281 V N -0.454 119.449 119.914 -0.019 0.000 2.548 281 V HA -0.238 3.882 4.120 0.000 0.000 0.249 281 V C 2.480 178.565 176.094 -0.016 0.000 1.055 281 V CA 1.799 64.088 62.300 -0.018 0.000 1.065 281 V CB -0.199 31.611 31.823 -0.022 0.000 0.681 281 V HN 0.418 nan 8.190 nan 0.000 0.462 282 K N -0.159 120.233 120.400 -0.015 0.000 2.155 282 K HA -0.124 4.196 4.320 0.000 0.000 0.203 282 K C 1.307 177.900 176.600 -0.011 0.000 1.052 282 K CA 1.797 58.076 56.287 -0.013 0.000 0.948 282 K CB -0.081 32.412 32.500 -0.013 0.000 0.728 282 K HN 0.545 nan 8.250 nan 0.000 0.448 283 D N 0.508 120.901 120.400 -0.011 0.000 2.340 283 D HA 0.024 4.664 4.640 0.000 0.000 0.220 283 D C -0.498 175.797 176.300 -0.009 0.000 1.039 283 D CA 0.281 54.275 54.000 -0.009 0.000 0.866 283 D CB 0.330 41.125 40.800 -0.009 0.000 0.913 283 D HN 0.107 nan 8.370 nan 0.000 0.523 284 K N -0.126 120.268 120.400 -0.010 0.000 3.069 284 K HA -0.251 4.069 4.320 0.000 0.000 0.267 284 K C 0.538 177.132 176.600 -0.010 0.000 1.082 284 K CA 0.263 56.544 56.287 -0.010 0.000 0.782 284 K CB -1.087 31.408 32.500 -0.009 0.000 1.230 284 K HN 0.294 nan 8.250 nan 0.000 0.488 285 R N 0.184 120.678 120.500 -0.010 0.000 2.317 285 R HA 0.216 4.556 4.340 0.000 0.000 0.208 285 R C 0.602 176.896 176.300 -0.010 0.000 0.914 285 R CA 0.186 56.281 56.100 -0.009 0.000 1.060 285 R CB 0.413 30.709 30.300 -0.008 0.000 1.015 285 R HN 0.186 nan 8.270 nan 0.000 0.498 286 L N 1.371 122.586 121.223 -0.013 0.000 2.439 286 L HA 0.235 4.575 4.340 0.000 0.000 0.270 286 L C 0.488 177.347 176.870 -0.018 0.000 0.972 286 L CA -0.452 54.378 54.840 -0.017 0.000 0.836 286 L CB 2.297 44.343 42.059 -0.021 0.000 1.255 286 L HN 0.044 nan 8.230 nan 0.000 0.404 287 E N 2.454 122.643 120.200 -0.018 0.000 4.091 287 E HA -0.171 4.179 4.350 0.000 0.000 0.542 287 E C 0.664 177.252 176.600 -0.019 0.000 1.513 287 E CA 0.875 57.264 56.400 -0.017 0.000 3.393 287 E CB 0.214 29.903 29.700 -0.018 0.000 0.814 287 E HN 0.839 nan 8.360 nan 0.000 0.386 288 G N 0.971 109.760 108.800 -0.019 0.000 2.764 288 G HA2 0.195 4.155 3.960 0.000 0.000 0.278 288 G HA3 0.195 4.155 3.960 0.000 0.000 0.278 288 G C -0.452 174.433 174.900 -0.024 0.000 0.686 288 G CA -0.056 45.033 45.100 -0.020 0.000 2.105 288 G HN 0.144 nan 8.290 nan 0.000 0.562 289 I N 2.014 122.570 120.570 -0.024 0.000 2.420 289 I HA 0.136 4.306 4.170 0.000 0.000 0.282 289 I C 1.311 177.414 176.117 -0.024 0.000 1.019 289 I CA -1.013 60.270 61.300 -0.028 0.000 1.130 289 I CB 1.005 38.986 38.000 -0.032 0.000 1.262 289 I HN 0.346 nan 8.210 nan 0.000 0.454 290 S N 4.137 119.823 115.700 -0.023 0.000 2.436 290 S HA 0.422 4.892 4.470 0.000 0.000 0.228 290 S C 0.777 175.364 174.600 -0.021 0.000 1.014 290 S CA 0.452 58.640 58.200 -0.020 0.000 0.950 290 S CB 0.393 63.583 63.200 -0.018 0.000 0.784 290 S HN 0.792 nan 8.310 nan 0.000 0.504 291 A N 0.152 122.958 122.820 -0.024 0.000 2.544 291 A HA 0.644 4.964 4.320 0.000 0.000 0.291 291 A C -2.169 175.397 177.584 -0.030 0.000 1.055 291 A CA -0.953 51.069 52.037 -0.025 0.000 0.651 291 A CB 0.460 19.447 19.000 -0.022 0.000 1.296 291 A HN 0.990 nan 8.150 nan 0.000 0.431 292 L N -1.550 119.655 121.223 -0.031 0.000 2.588 292 L HA 0.899 5.239 4.340 0.000 0.000 0.263 292 L C -0.571 176.279 176.870 -0.033 0.000 0.935 292 L CA -0.649 54.170 54.840 -0.036 0.000 0.891 292 L CB 1.749 43.785 42.059 -0.038 0.000 1.318 292 L HN 0.961 nan 8.230 nan 0.000 0.409 293 R N -0.030 120.449 120.500 -0.036 0.000 2.744 293 R HA 0.762 5.103 4.340 0.000 0.000 0.279 293 R C -1.614 174.663 176.300 -0.038 0.000 0.977 293 R CA -0.687 55.393 56.100 -0.033 0.000 0.906 293 R CB 2.423 32.706 30.300 -0.029 0.000 1.197 293 R HN 0.652 nan 8.270 nan 0.000 0.463 294 D N 1.345 121.723 120.400 -0.036 0.000 2.392 294 D HA 0.142 4.782 4.640 0.000 0.000 0.228 294 D C -0.544 175.736 176.300 -0.033 0.000 1.074 294 D CA -0.445 53.532 54.000 -0.039 0.000 0.838 294 D CB 1.322 42.098 40.800 -0.040 0.000 1.067 294 D HN 0.626 nan 8.370 nan 0.000 0.511 295 E N 1.642 121.822 120.200 -0.034 0.000 2.496 295 E HA 0.161 4.511 4.350 0.000 0.000 0.202 295 E C -0.231 176.356 176.600 -0.021 0.000 1.021 295 E CA -0.323 56.062 56.400 -0.025 0.000 1.015 295 E CB 0.622 30.308 29.700 -0.023 0.000 1.102 295 E HN 0.259 nan 8.360 nan 0.000 0.452 296 S N 2.317 118.002 115.700 -0.025 0.000 2.564 296 S HA 0.085 4.555 4.470 0.000 0.000 0.278 296 S C 0.043 174.635 174.600 -0.014 0.000 1.333 296 S CA -0.188 58.000 58.200 -0.020 0.000 1.048 296 S CB 0.541 63.724 63.200 -0.029 0.000 0.900 296 S HN 0.344 nan 8.310 nan 0.000 0.505 297 D N 1.445 121.843 120.400 -0.004 0.000 2.846 297 D HA 0.354 4.994 4.640 0.000 0.000 0.273 297 D C 0.697 177.001 176.300 0.007 0.000 1.145 297 D CA -0.789 53.211 54.000 0.000 0.000 1.091 297 D CB 0.069 40.872 40.800 0.004 0.000 1.364 297 D HN 0.187 nan 8.370 nan 0.000 0.613 298 K N 0.006 120.413 120.400 0.012 0.000 2.032 298 K HA -0.097 4.223 4.320 0.000 0.000 0.209 298 K C 0.682 177.298 176.600 0.027 0.000 1.048 298 K CA 1.386 57.686 56.287 0.021 0.000 0.927 298 K CB -0.525 31.988 32.500 0.022 0.000 0.712 298 K HN 0.489 nan 8.250 nan 0.000 0.441 299 D N 0.539 120.953 120.400 0.025 0.000 2.328 299 D HA 0.161 4.801 4.640 0.000 0.000 0.226 299 D C 0.712 177.031 176.300 0.031 0.000 1.066 299 D CA 0.431 54.448 54.000 0.029 0.000 0.861 299 D CB 0.547 41.363 40.800 0.026 0.000 0.912 299 D HN 0.323 nan 8.370 nan 0.000 0.521 300 G N 0.514 109.331 108.800 0.029 0.000 2.350 300 G HA2 0.126 4.086 3.960 0.000 0.000 0.305 300 G HA3 0.126 4.086 3.960 0.000 0.000 0.305 300 G C -1.430 173.485 174.900 0.026 0.000 1.479 300 G CA -0.975 44.146 45.100 0.035 0.000 0.949 300 G HN 0.029 nan 8.290 nan 0.000 0.651 301 M N 0.855 120.475 119.600 0.033 0.000 2.233 301 M HA 0.741 5.221 4.480 0.000 0.000 0.355 301 M C 0.046 176.346 176.300 0.001 0.000 1.191 301 M CA -0.614 54.693 55.300 0.012 0.000 1.101 301 M CB 0.996 33.605 32.600 0.015 0.000 1.592 301 M HN 0.575 nan 8.290 nan 0.000 0.461 302 R N 6.262 126.743 120.500 -0.032 0.000 2.850 302 R HA 0.365 4.705 4.340 0.000 0.000 0.266 302 R C -1.756 174.497 176.300 -0.077 0.000 1.782 302 R CA -0.244 55.816 56.100 -0.067 0.000 1.310 302 R CB 0.872 31.148 30.300 -0.039 0.000 1.337 302 R HN 0.795 nan 8.270 nan 0.000 0.546 303 M N 3.504 123.046 119.600 -0.097 0.000 2.188 303 M HA 0.322 4.802 4.480 0.000 0.000 0.357 303 M C -0.463 175.778 176.300 -0.098 0.000 1.204 303 M CA -0.800 54.450 55.300 -0.082 0.000 1.095 303 M CB 1.869 34.424 32.600 -0.076 0.000 1.604 303 M HN 0.046 nan 8.290 nan 0.000 0.464 304 V N 5.318 125.187 119.914 -0.076 0.000 2.448 304 V HA 0.541 4.661 4.120 0.000 0.000 0.295 304 V C -0.490 175.567 176.094 -0.062 0.000 1.025 304 V CA -0.700 61.556 62.300 -0.073 0.000 0.859 304 V CB 2.019 33.808 31.823 -0.057 0.000 0.988 304 V HN 0.833 nan 8.190 nan 0.000 0.431 305 I N 3.134 123.664 120.570 -0.066 0.000 2.448 305 I HA 0.568 4.738 4.170 0.000 0.000 0.281 305 I C -0.008 176.079 176.117 -0.050 0.000 1.027 305 I CA -0.191 61.074 61.300 -0.058 0.000 1.111 305 I CB 1.218 39.178 38.000 -0.066 0.000 1.236 305 I HN 0.626 nan 8.210 nan 0.000 0.452 306 E N 7.013 127.189 120.200 -0.040 0.000 2.354 306 E HA 0.327 4.677 4.350 0.000 0.000 0.269 306 E C -0.699 175.883 176.600 -0.031 0.000 1.036 306 E CA -0.600 55.780 56.400 -0.032 0.000 0.876 306 E CB 1.501 31.185 29.700 -0.027 0.000 1.009 306 E HN 0.493 nan 8.360 nan 0.000 0.416 307 I N 3.392 123.946 120.570 -0.027 0.000 2.321 307 I HA 0.058 4.228 4.170 0.000 0.000 0.291 307 I C 1.425 177.531 176.117 -0.019 0.000 0.998 307 I CA -0.235 61.050 61.300 -0.025 0.000 1.227 307 I CB 1.100 39.086 38.000 -0.024 0.000 1.368 307 I HN 0.562 nan 8.210 nan 0.000 0.466 308 K N 5.036 125.425 120.400 -0.018 0.000 2.117 308 K HA -0.175 4.145 4.320 0.000 0.000 0.215 308 K C -0.141 176.451 176.600 -0.012 0.000 1.053 308 K CA 1.756 58.034 56.287 -0.015 0.000 0.935 308 K CB 0.039 32.530 32.500 -0.014 0.000 0.719 308 K HN 0.538 nan 8.250 nan 0.000 0.460 309 R N -1.468 119.025 120.500 -0.011 0.000 2.600 309 R HA 0.025 4.365 4.340 0.000 0.000 0.266 309 R C -0.191 176.104 176.300 -0.008 0.000 0.739 309 R CA -0.075 56.020 56.100 -0.009 0.000 0.828 309 R CB -0.073 30.222 30.300 -0.008 0.000 1.487 309 R HN 0.466 nan 8.270 nan 0.000 0.336 310 G N 1.489 110.284 108.800 -0.008 0.000 2.514 310 G HA2 -0.414 3.546 3.960 0.000 0.000 0.265 310 G HA3 -0.414 3.546 3.960 0.000 0.000 0.265 310 G C 0.377 175.271 174.900 -0.009 0.000 1.150 310 G CA 0.759 45.855 45.100 -0.007 0.000 0.959 310 G HN 0.673 nan 8.290 nan 0.000 0.556 311 E N -1.517 118.678 120.200 -0.008 0.000 3.426 311 E HA -0.201 4.149 4.350 0.000 0.000 0.291 311 E C 0.887 177.480 176.600 -0.011 0.000 0.898 311 E CA 1.825 58.219 56.400 -0.009 0.000 0.970 311 E CB -1.659 28.035 29.700 -0.011 0.000 1.489 311 E HN 2.500 nan 8.360 nan 0.000 0.461 312 V N -4.455 115.453 119.914 -0.010 0.000 3.910 312 V HA -0.282 3.838 4.120 0.000 0.000 0.510 312 V C 1.282 177.367 176.094 -0.014 0.000 0.682 312 V CA 1.472 63.767 62.300 -0.009 0.000 2.016 312 V CB -1.199 30.621 31.823 -0.005 0.000 2.410 312 V HN 0.359 nan 8.190 nan 0.000 0.511 313 G N 2.649 111.438 108.800 -0.017 0.000 2.470 313 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 313 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 313 G C 0.896 175.779 174.900 -0.028 0.000 1.121 313 G CA 0.833 45.917 45.100 -0.027 0.000 0.766 313 G HN 0.986 nan 8.290 nan 0.000 0.553 314 E N -0.308 119.884 120.200 -0.012 0.000 2.204 314 E HA -0.034 4.316 4.350 0.000 0.000 0.194 314 E C 2.510 179.107 176.600 -0.005 0.000 0.989 314 E CA 0.570 56.968 56.400 -0.002 0.000 0.824 314 E CB 0.095 29.802 29.700 0.012 0.000 0.756 314 E HN 0.360 nan 8.360 nan 0.000 0.477 315 V N 0.210 120.119 119.914 -0.009 0.000 2.788 315 V HA -0.122 3.998 4.120 0.000 0.000 0.251 315 V C 2.074 178.153 176.094 -0.024 0.000 1.068 315 V CA 0.764 63.059 62.300 -0.008 0.000 1.090 315 V CB 0.203 32.023 31.823 -0.005 0.000 0.710 315 V HN 0.119 nan 8.190 nan 0.000 0.467 316 V N -0.037 119.854 119.914 -0.039 0.000 2.453 316 V HA -0.167 3.953 4.120 0.000 0.000 0.247 316 V C 2.361 178.395 176.094 -0.100 0.000 1.048 316 V CA 1.702 63.968 62.300 -0.057 0.000 1.049 316 V CB -0.327 31.462 31.823 -0.057 0.000 0.672 316 V HN 0.505 nan 8.190 nan 0.000 0.457 317 L N 0.758 121.905 121.223 -0.127 0.000 2.042 317 L HA -0.183 4.157 4.340 0.000 0.000 0.210 317 L C 1.949 178.652 176.870 -0.278 0.000 1.076 317 L CA 2.193 56.877 54.840 -0.259 0.000 0.749 317 L CB -1.061 40.867 42.059 -0.219 0.000 0.893 317 L HN 0.342 nan 8.230 nan 0.000 0.432 318 N N -0.390 118.263 118.700 -0.078 0.000 2.120 318 N HA -0.168 4.572 4.740 0.000 0.000 0.188 318 N C 1.445 176.977 175.510 0.036 0.000 1.024 318 N CA 1.712 54.789 53.050 0.046 0.000 0.852 318 N CB -0.191 38.337 38.487 0.068 0.000 1.003 318 N HN 0.518 nan 8.380 nan 0.000 0.424 319 N N -0.354 118.343 118.700 -0.006 0.000 2.512 319 N HA -0.047 4.693 4.740 0.000 0.000 0.183 319 N C 0.999 176.501 175.510 -0.014 0.000 1.073 319 N CA 0.038 53.088 53.050 0.000 0.000 0.911 319 N CB 0.153 38.634 38.487 -0.010 0.000 0.964 319 N HN 0.116 nan 8.380 nan 0.000 0.447 320 L N -0.377 120.806 121.223 -0.067 0.000 2.127 320 L HA 0.007 4.347 4.340 0.000 0.000 0.203 320 L C 1.306 178.151 176.870 -0.042 0.000 1.080 320 L CA 1.446 56.226 54.840 -0.101 0.000 0.768 320 L CB -0.499 41.436 42.059 -0.206 0.000 0.924 320 L HN 0.134 nan 8.230 nan 0.000 0.444 321 Y N 0.171 120.469 120.300 -0.003 0.000 2.293 321 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 321 Y C 2.356 178.255 175.900 -0.000 0.000 1.137 321 Y CA 1.101 59.201 58.100 -0.000 0.000 1.202 321 Y CB -0.456 38.006 38.460 0.003 0.000 0.990 321 Y HN 0.198 nan 8.280 nan 0.000 0.537 322 K N -0.586 119.905 120.400 0.152 0.000 2.365 322 K HA 0.079 4.399 4.320 0.000 0.000 0.197 322 K C 1.269 177.900 176.600 0.051 0.000 1.042 322 K CA 0.726 57.065 56.287 0.086 0.000 0.987 322 K CB 0.074 32.613 32.500 0.065 0.000 0.779 322 K HN 0.277 nan 8.250 nan 0.000 0.484 323 L N 0.205 121.451 121.223 0.039 0.000 2.731 323 L HA 0.106 4.446 4.340 0.000 0.000 0.240 323 L C 0.824 177.704 176.870 0.016 0.000 1.120 323 L CA -0.137 54.715 54.840 0.020 0.000 0.913 323 L CB 0.708 42.771 42.059 0.006 0.000 1.213 323 L HN 0.109 nan 8.230 nan 0.000 0.515 324 T N -5.181 109.389 114.554 0.027 0.000 2.831 324 T HA 0.218 4.568 4.350 0.000 0.000 0.287 324 T C 0.273 174.995 174.700 0.038 0.000 1.070 324 T CA -0.649 61.464 62.100 0.020 0.000 1.010 324 T CB 1.425 70.296 68.868 0.004 0.000 1.264 324 T HN -0.041 nan 8.240 nan 0.000 0.532 325 Q N 0.162 119.976 119.800 0.024 0.000 2.452 325 Q HA 0.079 4.419 4.340 0.000 0.000 0.214 325 Q C 1.423 177.454 176.000 0.051 0.000 0.966 325 Q CA 0.027 55.846 55.803 0.027 0.000 0.964 325 Q CB -0.298 28.443 28.738 0.005 0.000 0.992 325 Q HN 0.509 nan 8.270 nan 0.000 0.517 326 M N -0.225 119.427 119.600 0.087 0.000 2.296 326 M HA -0.084 4.396 4.480 0.000 0.000 0.265 326 M C 0.737 177.177 176.300 0.234 0.000 1.064 326 M CA 1.350 56.748 55.300 0.164 0.000 1.109 326 M CB -0.158 32.538 32.600 0.160 0.000 1.396 326 M HN 0.213 nan 8.290 nan 0.000 0.430 327 Q N -0.234 119.665 119.800 0.165 0.000 2.331 327 Q HA 0.574 4.914 4.340 0.000 0.000 0.272 327 Q C -1.859 174.167 176.000 0.042 0.000 1.062 327 Q CA -0.385 55.461 55.803 0.071 0.000 0.806 327 Q CB 3.150 31.915 28.738 0.045 0.000 1.312 327 Q HN 0.025 nan 8.270 nan 0.000 0.431 328 V N 1.809 121.736 119.914 0.021 0.000 3.159 328 V HA 0.738 4.858 4.120 0.000 0.000 0.308 328 V C -1.264 174.855 176.094 0.042 0.000 1.190 328 V CA -0.263 62.053 62.300 0.028 0.000 1.037 328 V CB 2.739 34.578 31.823 0.026 0.000 1.060 328 V HN 0.981 nan 8.190 nan 0.000 0.437 329 S N 2.905 118.636 115.700 0.051 0.000 2.621 329 S HA 0.787 5.257 4.470 0.000 0.000 0.302 329 S C -1.047 173.642 174.600 0.149 0.000 1.093 329 S CA -0.503 57.747 58.200 0.083 0.000 1.017 329 S CB 1.837 65.065 63.200 0.048 0.000 1.077 329 S HN 0.845 nan 8.310 nan 0.000 0.517 330 F N 0.803 120.767 119.950 0.023 0.000 2.539 330 F HA 0.614 5.141 4.527 0.000 0.000 0.328 330 F C 0.297 176.133 175.800 0.061 0.000 1.148 330 F CA -0.461 57.571 58.000 0.053 0.000 0.940 330 F CB 1.369 40.423 39.000 0.091 0.000 1.194 330 F HN 0.917 nan 8.300 nan 0.000 0.438 331 G N 7.565 116.257 108.800 -0.180 0.000 2.457 331 G HA2 0.371 4.331 3.960 0.000 0.000 0.316 331 G HA3 0.371 4.331 3.960 0.000 0.000 0.316 331 G C -0.622 174.293 174.900 0.026 0.000 1.030 331 G CA -0.571 44.503 45.100 -0.044 0.000 1.073 331 G HN 0.523 nan 8.290 nan 0.000 0.430 332 L N 2.809 124.191 121.223 0.266 0.000 2.418 332 L HA 0.211 4.551 4.340 0.000 0.000 0.274 332 L C 0.412 177.393 176.870 0.185 0.000 1.135 332 L CA 0.417 55.450 54.840 0.322 0.000 0.870 332 L CB 0.398 42.639 42.059 0.302 0.000 1.154 332 L HN 0.621 nan 8.230 nan 0.000 0.462 333 N N 5.103 123.906 118.700 0.172 0.000 2.640 333 N HA 0.261 5.001 4.740 0.000 0.000 0.262 333 N C -0.813 174.791 175.510 0.156 0.000 1.174 333 N CA -0.452 52.675 53.050 0.127 0.000 0.791 333 N CB 0.887 39.418 38.487 0.074 0.000 1.279 333 N HN 0.561 nan 8.380 nan 0.000 0.535 334 M N 3.565 123.275 119.600 0.183 0.000 2.725 334 M HA 0.243 4.723 4.480 0.000 0.000 0.322 334 M C -0.669 175.778 176.300 0.245 0.000 1.393 334 M CA -0.347 55.074 55.300 0.203 0.000 1.452 334 M CB 0.501 33.233 32.600 0.220 0.000 1.242 334 M HN 0.057 nan 8.290 nan 0.000 0.487 335 V N 1.836 121.873 119.914 0.205 0.000 2.667 335 V HA 0.980 5.100 4.120 0.000 0.000 0.308 335 V C -0.017 176.204 176.094 0.213 0.000 1.048 335 V CA -0.648 61.796 62.300 0.241 0.000 0.928 335 V CB 1.788 33.701 31.823 0.150 0.000 1.004 335 V HN 0.851 nan 8.190 nan 0.000 0.444 336 A N 3.216 126.225 122.820 0.316 0.000 2.564 336 A HA 0.810 5.130 4.320 0.000 0.000 0.291 336 A C -1.657 176.091 177.584 0.273 0.000 1.102 336 A CA -0.662 51.482 52.037 0.178 0.000 0.660 336 A CB 1.065 20.016 19.000 -0.082 0.000 1.283 336 A HN 0.677 nan 8.150 nan 0.000 0.430 337 L N 0.589 121.894 121.223 0.136 0.000 2.357 337 L HA 0.750 5.090 4.340 0.000 0.000 0.273 337 L C 0.241 177.200 176.870 0.148 0.000 1.080 337 L CA -0.332 54.587 54.840 0.131 0.000 0.803 337 L CB 1.797 43.892 42.059 0.060 0.000 1.174 337 L HN 0.764 nan 8.230 nan 0.000 0.443 338 T N 1.902 116.556 114.554 0.167 0.000 3.348 338 T HA 0.253 4.603 4.350 0.000 0.000 0.328 338 T C -0.256 174.498 174.700 0.090 0.000 0.913 338 T CA -0.401 61.793 62.100 0.157 0.000 1.043 338 T CB -0.122 68.930 68.868 0.306 0.000 1.021 338 T HN 0.681 nan 8.240 nan 0.000 0.461 339 N N 2.680 121.412 118.700 0.054 0.000 2.818 339 N HA -0.126 4.614 4.740 0.000 0.000 0.250 339 N C 0.473 176.004 175.510 0.034 0.000 1.108 339 N CA 2.158 55.231 53.050 0.038 0.000 0.745 339 N CB -1.425 37.084 38.487 0.037 0.000 1.104 339 N HN 1.694 nan 8.380 nan 0.000 0.557 340 G N -0.575 108.246 108.800 0.036 0.000 2.741 340 G HA2 0.024 3.984 3.960 0.000 0.000 0.222 340 G HA3 0.024 3.984 3.960 0.000 0.000 0.222 340 G C -0.871 174.055 174.900 0.043 0.000 1.364 340 G CA 0.482 45.602 45.100 0.033 0.000 0.866 340 G HN 0.791 nan 8.290 nan 0.000 0.555 341 Q N -1.492 118.330 119.800 0.037 0.000 2.729 341 Q HA -0.085 4.255 4.340 0.000 0.000 0.184 341 Q C -2.118 173.916 176.000 0.056 0.000 1.453 341 Q CA 1.386 57.211 55.803 0.037 0.000 0.579 341 Q CB -0.933 27.821 28.738 0.026 0.000 0.717 341 Q HN 0.741 nan 8.270 nan 0.000 0.316 342 P HA 0.199 nan 4.420 nan 0.000 0.271 342 P C -0.666 176.666 177.300 0.054 0.000 1.238 342 P CA -0.007 63.141 63.100 0.080 0.000 0.794 342 P CB 0.585 32.319 31.700 0.058 0.000 0.959 343 K N 0.601 121.049 120.400 0.079 0.000 2.639 343 K HA 0.334 4.654 4.320 0.000 0.000 0.279 343 K C -1.627 174.938 176.600 -0.059 0.000 0.976 343 K CA -0.608 55.614 56.287 -0.107 0.000 0.861 343 K CB 1.072 33.333 32.500 -0.399 0.000 1.436 343 K HN 0.161 nan 8.250 nan 0.000 0.400 344 I N 3.494 123.971 120.570 -0.154 0.000 2.331 344 I HA 0.365 4.535 4.170 0.000 0.000 0.292 344 I C -0.415 175.611 176.117 -0.152 0.000 0.998 344 I CA -0.266 61.027 61.300 -0.011 0.000 1.267 344 I CB -0.058 37.937 38.000 -0.007 0.000 1.386 344 I HN 0.442 nan 8.210 nan 0.000 0.476 345 F N 4.346 124.331 119.950 0.059 0.000 2.522 345 F HA 0.382 4.909 4.527 0.000 0.000 0.324 345 F C 0.540 176.395 175.800 0.090 0.000 1.077 345 F CA -0.859 57.180 58.000 0.065 0.000 0.944 345 F CB 1.313 40.343 39.000 0.050 0.000 1.175 345 F HN 0.507 nan 8.300 nan 0.000 0.468 346 N N 0.715 119.590 118.700 0.291 0.000 2.476 346 N HA 0.377 5.117 4.740 0.000 0.000 0.275 346 N C 0.555 176.233 175.510 0.280 0.000 1.190 346 N CA -0.662 52.566 53.050 0.297 0.000 0.977 346 N CB 0.740 39.446 38.487 0.365 0.000 1.200 346 N HN 0.456 nan 8.380 nan 0.000 0.515 347 I N -1.415 119.300 120.570 0.241 0.000 2.264 347 I HA -0.181 3.989 4.170 0.000 0.000 0.248 347 I C 2.198 178.303 176.117 -0.020 0.000 1.111 347 I CA 1.340 62.639 61.300 -0.000 0.000 1.382 347 I CB -0.609 37.224 38.000 -0.278 0.000 1.060 347 I HN 0.678 nan 8.210 nan 0.000 0.418 348 K N 1.287 121.685 120.400 -0.003 0.000 2.057 348 K HA -0.201 4.119 4.320 0.000 0.000 0.207 348 K C 2.062 178.655 176.600 -0.012 0.000 1.049 348 K CA 1.688 57.884 56.287 -0.152 0.000 0.931 348 K CB -0.098 32.153 32.500 -0.414 0.000 0.714 348 K HN 0.458 nan 8.250 nan 0.000 0.440 349 E N 0.015 120.283 120.200 0.113 0.000 2.204 349 E HA -0.183 4.167 4.350 0.000 0.000 0.195 349 E C 1.987 178.702 176.600 0.192 0.000 0.990 349 E CA 1.189 57.705 56.400 0.193 0.000 0.821 349 E CB -0.028 29.864 29.700 0.319 0.000 0.750 349 E HN 0.403 nan 8.360 nan 0.000 0.477 350 M N 0.122 119.781 119.600 0.099 0.000 2.200 350 M HA -0.092 4.388 4.480 0.000 0.000 0.265 350 M C 2.132 178.416 176.300 -0.026 0.000 1.066 350 M CA 1.128 56.402 55.300 -0.044 0.000 1.127 350 M CB -0.020 32.507 32.600 -0.122 0.000 1.379 350 M HN 0.111 nan 8.290 nan 0.000 0.420 351 L N -0.419 120.788 121.223 -0.027 0.000 2.109 351 L HA -0.155 4.185 4.340 0.000 0.000 0.207 351 L C 2.149 179.057 176.870 0.064 0.000 1.086 351 L CA 1.176 56.024 54.840 0.014 0.000 0.760 351 L CB -0.666 41.364 42.059 -0.050 0.000 0.910 351 L HN 0.301 nan 8.230 nan 0.000 0.437 352 E N 0.500 120.720 120.200 0.033 0.000 2.077 352 E HA -0.207 4.143 4.350 0.000 0.000 0.193 352 E C 2.360 178.989 176.600 0.048 0.000 0.989 352 E CA 1.151 57.570 56.400 0.032 0.000 0.800 352 E CB -0.188 29.532 29.700 0.033 0.000 0.746 352 E HN 0.501 nan 8.360 nan 0.000 0.452 353 A N 1.003 123.867 122.820 0.073 0.000 1.902 353 A HA -0.187 4.133 4.320 0.000 0.000 0.217 353 A C 1.988 179.616 177.584 0.073 0.000 1.181 353 A CA 1.143 53.219 52.037 0.066 0.000 0.623 353 A CB -0.672 18.348 19.000 0.033 0.000 0.818 353 A HN 0.355 nan 8.150 nan 0.000 0.443 354 F N 0.692 120.622 119.950 -0.034 0.000 2.146 354 F HA -0.105 4.422 4.527 0.000 0.000 0.298 354 F C 2.129 177.943 175.800 0.023 0.000 1.096 354 F CA 1.809 59.805 58.000 -0.007 0.000 1.275 354 F CB -0.316 38.650 39.000 -0.058 0.000 1.008 354 F HN 0.016 nan 8.300 nan 0.000 0.480 355 V N 0.322 120.104 119.914 -0.220 0.000 2.358 355 V HA -0.258 3.862 4.120 0.000 0.000 0.246 355 V C 2.414 178.367 176.094 -0.234 0.000 1.047 355 V CA 1.705 63.822 62.300 -0.306 0.000 1.035 355 V CB -0.818 30.943 31.823 -0.104 0.000 0.658 355 V HN 0.378 nan 8.190 nan 0.000 0.452 356 L N -0.259 120.898 121.223 -0.110 0.000 2.042 356 L HA -0.251 4.089 4.340 0.000 0.000 0.210 356 L C 2.564 179.399 176.870 -0.060 0.000 1.076 356 L CA 2.246 57.049 54.840 -0.062 0.000 0.749 356 L CB -0.787 41.269 42.059 -0.006 0.000 0.893 356 L HN 0.477 nan 8.230 nan 0.000 0.432 357 H N -1.013 117.952 119.070 -0.175 0.000 2.421 357 H HA -0.126 4.430 4.556 0.000 0.000 0.298 357 H C 1.938 177.134 175.328 -0.219 0.000 1.087 357 H CA 0.972 56.921 56.048 -0.165 0.000 1.330 357 H CB 0.365 30.039 29.762 -0.146 0.000 1.388 357 H HN 0.196 nan 8.280 nan 0.000 0.526 358 R N 0.699 120.938 120.500 -0.436 0.000 2.115 358 R HA -0.016 4.324 4.340 0.000 0.000 0.226 358 R C 2.463 178.594 176.300 -0.280 0.000 1.100 358 R CA 0.440 56.269 56.100 -0.451 0.000 0.980 358 R CB -0.413 29.580 30.300 -0.512 0.000 0.875 358 R HN 0.472 nan 8.270 nan 0.000 0.445 359 R N 0.550 120.925 120.500 -0.208 0.000 2.073 359 R HA -0.132 4.208 4.340 0.000 0.000 0.234 359 R C 2.166 178.396 176.300 -0.117 0.000 1.134 359 R CA 1.395 57.416 56.100 -0.132 0.000 0.952 359 R CB -0.254 29.991 30.300 -0.092 0.000 0.850 359 R HN 0.390 nan 8.270 nan 0.000 0.433 360 E N 0.702 120.830 120.200 -0.120 0.000 2.031 360 E HA -0.152 4.198 4.350 0.000 0.000 0.193 360 E C 2.024 178.551 176.600 -0.121 0.000 0.994 360 E CA 1.271 57.616 56.400 -0.091 0.000 0.800 360 E CB 0.117 29.791 29.700 -0.044 0.000 0.752 360 E HN 0.036 nan 8.360 nan 0.000 0.447 361 V N 0.514 120.292 119.914 -0.227 0.000 2.287 361 V HA -0.258 3.862 4.120 0.000 0.000 0.248 361 V C 2.414 178.432 176.094 -0.127 0.000 1.053 361 V CA 1.618 63.791 62.300 -0.211 0.000 1.027 361 V CB -0.303 31.311 31.823 -0.348 0.000 0.646 361 V HN 0.241 nan 8.190 nan 0.000 0.447 362 V N -0.385 119.452 119.914 -0.128 0.000 2.427 362 V HA -0.236 3.884 4.120 0.000 0.000 0.248 362 V C 2.530 178.598 176.094 -0.042 0.000 1.051 362 V CA 2.436 64.690 62.300 -0.076 0.000 1.048 362 V CB -0.949 30.825 31.823 -0.081 0.000 0.666 362 V HN 0.615 nan 8.190 nan 0.000 0.456 363 T N -0.146 114.380 114.554 -0.047 0.000 2.708 363 T HA -0.195 4.155 4.350 0.000 0.000 0.266 363 T C 2.088 176.787 174.700 -0.001 0.000 1.037 363 T CA 1.589 63.676 62.100 -0.022 0.000 1.146 363 T CB -0.217 68.637 68.868 -0.025 0.000 0.865 363 T HN 0.434 nan 8.240 nan 0.000 0.435 364 R N 0.482 120.978 120.500 -0.007 0.000 2.075 364 R HA 0.078 4.418 4.340 0.000 0.000 0.232 364 R C 2.704 179.035 176.300 0.053 0.000 1.126 364 R CA 0.933 57.044 56.100 0.019 0.000 0.963 364 R CB -0.213 30.086 30.300 -0.002 0.000 0.858 364 R HN 0.259 nan 8.270 nan 0.000 0.435 365 R N 0.479 120.994 120.500 0.025 0.000 2.096 365 R HA -0.117 4.223 4.340 0.000 0.000 0.235 365 R C 1.550 177.921 176.300 0.118 0.000 1.127 365 R CA 1.925 58.062 56.100 0.062 0.000 0.968 365 R CB -0.154 30.157 30.300 0.018 0.000 0.861 365 R HN 0.144 nan 8.270 nan 0.000 0.440 366 T N 1.087 115.681 114.554 0.065 0.000 2.857 366 T HA -0.040 4.310 4.350 0.000 0.000 0.266 366 T C 1.838 176.574 174.700 0.061 0.000 1.048 366 T CA 1.268 63.401 62.100 0.055 0.000 1.139 366 T CB -0.084 68.798 68.868 0.023 0.000 0.874 366 T HN 0.197 nan 8.240 nan 0.000 0.455 367 I N 0.444 121.055 120.570 0.067 0.000 2.208 367 I HA -0.161 4.009 4.170 0.000 0.000 0.245 367 I C 2.125 178.293 176.117 0.084 0.000 1.097 367 I CA 1.422 62.758 61.300 0.060 0.000 1.363 367 I CB -0.360 37.678 38.000 0.063 0.000 1.051 367 I HN 0.163 nan 8.210 nan 0.000 0.413 368 F N 2.046 121.992 119.950 -0.006 0.000 2.075 368 F HA -0.216 4.311 4.527 0.000 0.000 0.297 368 F C 2.582 178.384 175.800 0.003 0.000 1.113 368 F CA 1.683 59.682 58.000 -0.001 0.000 1.218 368 F CB -0.242 38.755 39.000 -0.004 0.000 0.984 368 F HN 0.015 nan 8.300 nan 0.000 0.472 369 E N 0.440 120.679 120.200 0.065 0.000 2.038 369 E HA -0.269 4.081 4.350 0.000 0.000 0.195 369 E C 2.219 178.757 176.600 -0.103 0.000 1.000 369 E CA 1.563 57.945 56.400 -0.030 0.000 0.803 369 E CB -1.082 28.652 29.700 0.056 0.000 0.750 369 E HN 0.418 nan 8.360 nan 0.000 0.448 370 L N 1.688 122.874 121.223 -0.063 0.000 1.990 370 L HA -0.211 4.129 4.340 0.000 0.000 0.213 370 L C 2.620 179.428 176.870 -0.104 0.000 1.072 370 L CA 1.949 56.746 54.840 -0.072 0.000 0.755 370 L CB -0.483 41.546 42.059 -0.050 0.000 0.889 370 L HN -0.004 nan 8.230 nan 0.000 0.432 371 R N -0.539 119.885 120.500 -0.125 0.000 2.096 371 R HA -0.215 4.125 4.340 0.000 0.000 0.235 371 R C 2.466 178.667 176.300 -0.165 0.000 1.127 371 R CA 1.846 57.869 56.100 -0.127 0.000 0.968 371 R CB -0.239 29.995 30.300 -0.111 0.000 0.861 371 R HN 0.410 nan 8.270 nan 0.000 0.440 372 K N -0.335 119.886 120.400 -0.298 0.000 2.097 372 K HA -0.058 4.262 4.320 0.000 0.000 0.205 372 K C 1.772 178.293 176.600 -0.132 0.000 1.050 372 K CA 1.243 57.356 56.287 -0.289 0.000 0.938 372 K CB -0.039 32.163 32.500 -0.497 0.000 0.718 372 K HN 0.249 nan 8.250 nan 0.000 0.442 373 A N 0.873 123.626 122.820 -0.112 0.000 2.016 373 A HA -0.039 4.281 4.320 0.000 0.000 0.217 373 A C 1.966 179.521 177.584 -0.049 0.000 1.162 373 A CA 0.728 52.726 52.037 -0.065 0.000 0.662 373 A CB -0.215 18.747 19.000 -0.064 0.000 0.812 373 A HN 0.248 nan 8.150 nan 0.000 0.450 374 R N -0.103 120.359 120.500 -0.063 0.000 2.062 374 R HA -0.084 4.256 4.340 0.000 0.000 0.229 374 R C 1.522 177.818 176.300 -0.005 0.000 1.128 374 R CA 1.506 57.568 56.100 -0.064 0.000 0.960 374 R CB -0.261 29.966 30.300 -0.121 0.000 0.855 374 R HN 0.420 nan 8.270 nan 0.000 0.432 375 D N -0.033 120.385 120.400 0.031 0.000 2.097 375 D HA -0.171 4.469 4.640 0.000 0.000 0.195 375 D C 1.917 178.304 176.300 0.145 0.000 0.989 375 D CA 1.137 55.227 54.000 0.150 0.000 0.827 375 D CB -0.121 40.792 40.800 0.188 0.000 0.966 375 D HN -0.009 nan 8.370 nan 0.000 0.456 376 R N 1.170 121.714 120.500 0.073 0.000 2.081 376 R HA -0.003 4.337 4.340 0.000 0.000 0.235 376 R C 1.966 178.318 176.300 0.087 0.000 1.131 376 R CA 1.733 57.870 56.100 0.062 0.000 0.960 376 R CB -0.749 29.567 30.300 0.028 0.000 0.856 376 R HN 0.074 nan 8.270 nan 0.000 0.436 377 A N -0.242 122.633 122.820 0.092 0.000 1.969 377 A HA -0.182 4.138 4.320 0.000 0.000 0.218 377 A C 2.161 179.888 177.584 0.237 0.000 1.169 377 A CA 1.620 53.753 52.037 0.160 0.000 0.635 377 A CB -0.955 18.077 19.000 0.054 0.000 0.810 377 A HN 0.663 nan 8.150 nan 0.000 0.445 378 H N -0.716 118.397 119.070 0.072 0.000 2.462 378 H HA 0.055 4.612 4.556 0.000 0.000 0.292 378 H C 1.765 177.123 175.328 0.050 0.000 1.049 378 H CA 1.250 57.328 56.048 0.050 0.000 1.334 378 H CB 0.055 29.810 29.762 -0.011 0.000 1.404 378 H HN 0.482 nan 8.280 nan 0.000 0.544 379 I N 0.464 121.010 120.570 -0.041 0.000 2.400 379 I HA -0.221 3.949 4.170 0.000 0.000 0.248 379 I C 2.251 178.293 176.117 -0.125 0.000 1.109 379 I CA 0.440 61.667 61.300 -0.122 0.000 1.425 379 I CB 0.015 38.002 38.000 -0.022 0.000 1.094 379 I HN 0.219 nan 8.210 nan 0.000 0.425 380 L N 0.393 121.589 121.223 -0.044 0.000 2.201 380 L HA -0.192 4.148 4.340 0.000 0.000 0.212 380 L C 2.461 179.191 176.870 -0.233 0.000 1.105 380 L CA 1.146 55.947 54.840 -0.066 0.000 0.775 380 L CB -0.520 41.577 42.059 0.064 0.000 0.913 380 L HN 0.329 nan 8.230 nan 0.000 0.440 381 E N 0.420 120.440 120.200 -0.300 0.000 2.107 381 E HA -0.139 4.211 4.350 0.000 0.000 0.191 381 E C 2.168 178.567 176.600 -0.336 0.000 0.982 381 E CA 0.950 57.023 56.400 -0.546 0.000 0.809 381 E CB 0.004 29.502 29.700 -0.337 0.000 0.756 381 E HN 0.439 nan 8.360 nan 0.000 0.459 382 G N 1.567 110.198 108.800 -0.281 0.000 2.434 382 G HA2 -0.238 3.722 3.960 0.000 0.000 0.214 382 G HA3 -0.238 3.722 3.960 0.000 0.000 0.214 382 G C 1.590 176.358 174.900 -0.221 0.000 1.202 382 G CA 0.593 45.547 45.100 -0.244 0.000 0.788 382 G HN 0.203 nan 8.290 nan 0.000 0.539 383 L N 1.004 122.107 121.223 -0.200 0.000 2.137 383 L HA -0.179 4.161 4.340 0.000 0.000 0.213 383 L C 3.091 179.866 176.870 -0.157 0.000 1.085 383 L CA 1.433 56.173 54.840 -0.167 0.000 0.760 383 L CB -0.334 41.644 42.059 -0.135 0.000 0.893 383 L HN 0.207 nan 8.230 nan 0.000 0.434 384 S N 0.053 115.639 115.700 -0.191 0.000 2.414 384 S HA -0.043 4.427 4.470 0.000 0.000 0.227 384 S C 1.800 176.323 174.600 -0.127 0.000 1.022 384 S CA 1.124 59.227 58.200 -0.163 0.000 0.958 384 S CB -0.128 62.919 63.200 -0.256 0.000 0.797 384 S HN 0.576 nan 8.310 nan 0.000 0.493 385 I N -0.977 119.498 120.570 -0.158 0.000 3.251 385 I HA 0.302 4.472 4.170 0.000 0.000 0.277 385 I C 1.919 177.926 176.117 -0.183 0.000 1.268 385 I CA 0.500 61.725 61.300 -0.126 0.000 1.449 385 I CB -0.184 37.758 38.000 -0.097 0.000 1.083 385 I HN 0.145 nan 8.210 nan 0.000 0.464 386 A N 1.762 124.446 122.820 -0.227 0.000 1.943 386 A HA 0.348 4.668 4.320 0.000 0.000 0.213 386 A C 1.325 178.794 177.584 -0.191 0.000 1.181 386 A CA 0.257 52.114 52.037 -0.300 0.000 0.653 386 A CB -0.349 18.475 19.000 -0.293 0.000 0.833 386 A HN 0.373 nan 8.150 nan 0.000 0.451 387 L N -1.801 119.351 121.223 -0.118 0.000 2.453 387 L HA 0.425 4.765 4.340 0.000 0.000 0.261 387 L C 1.417 178.258 176.870 -0.049 0.000 1.179 387 L CA 0.164 54.967 54.840 -0.061 0.000 0.813 387 L CB 0.533 42.622 42.059 0.049 0.000 1.110 387 L HN 0.552 nan 8.230 nan 0.000 0.466 388 A N 1.887 124.669 122.820 -0.063 0.000 2.847 388 A HA -0.299 4.021 4.320 0.000 0.000 0.263 388 A C 0.582 178.153 177.584 -0.021 0.000 1.391 388 A CA 1.635 53.648 52.037 -0.041 0.000 0.866 388 A CB -2.160 16.843 19.000 0.005 0.000 1.057 388 A HN 1.056 nan 8.150 nan 0.000 0.673 389 N N -2.244 116.435 118.700 -0.036 0.000 2.566 389 N HA 0.153 4.893 4.740 0.000 0.000 0.221 389 N C 0.530 176.011 175.510 -0.048 0.000 1.363 389 N CA 0.367 53.415 53.050 -0.002 0.000 1.517 389 N CB -0.009 38.493 38.487 0.026 0.000 1.312 389 N HN 0.234 nan 8.380 nan 0.000 0.601 390 I N 0.262 120.797 120.570 -0.059 0.000 2.206 390 I HA -0.049 4.121 4.170 0.000 0.000 0.239 390 I C 1.931 178.026 176.117 -0.036 0.000 1.078 390 I CA 0.838 62.095 61.300 -0.072 0.000 1.367 390 I CB -0.457 37.497 38.000 -0.077 0.000 1.078 390 I HN 0.120 nan 8.210 nan 0.000 0.413 391 D N 1.117 121.506 120.400 -0.019 0.000 2.170 391 D HA -0.179 4.461 4.640 0.000 0.000 0.193 391 D C -0.288 176.026 176.300 0.023 0.000 1.004 391 D CA 1.860 55.859 54.000 -0.002 0.000 0.860 391 D CB -1.656 39.143 40.800 -0.001 0.000 0.931 391 D HN 0.316 nan 8.370 nan 0.000 0.448 392 P HA -0.028 nan 4.420 nan 0.000 0.216 392 P C 1.860 179.230 177.300 0.117 0.000 1.153 392 P CA 0.400 63.560 63.100 0.100 0.000 0.844 392 P CB 0.078 31.877 31.700 0.164 0.000 0.787 393 I N -0.837 119.776 120.570 0.071 0.000 2.151 393 I HA -0.228 3.942 4.170 0.000 0.000 0.243 393 I C 2.227 178.350 176.117 0.009 0.000 1.080 393 I CA 1.510 62.814 61.300 0.006 0.000 1.339 393 I CB -1.315 36.590 38.000 -0.159 0.000 1.039 393 I HN -0.084 nan 8.210 nan 0.000 0.409 394 I N 1.115 121.682 120.570 -0.004 0.000 2.091 394 I HA -0.347 3.823 4.170 0.000 0.000 0.240 394 I C 2.601 178.728 176.117 0.018 0.000 1.046 394 I CA 1.799 63.097 61.300 -0.003 0.000 1.306 394 I CB -0.623 37.374 38.000 -0.004 0.000 1.018 394 I HN 0.222 nan 8.210 nan 0.000 0.404 395 E N -0.128 120.092 120.200 0.033 0.000 2.187 395 E HA -0.269 4.081 4.350 0.000 0.000 0.199 395 E C 2.179 178.807 176.600 0.048 0.000 1.004 395 E CA 1.687 58.111 56.400 0.040 0.000 0.813 395 E CB -0.099 29.629 29.700 0.047 0.000 0.736 395 E HN 0.342 nan 8.360 nan 0.000 0.468 396 M N -0.568 119.074 119.600 0.070 0.000 2.077 396 M HA -0.118 4.362 4.480 0.000 0.000 0.261 396 M C 2.272 178.602 176.300 0.050 0.000 1.070 396 M CA 1.214 56.561 55.300 0.079 0.000 1.125 396 M CB -0.560 32.119 32.600 0.132 0.000 1.339 396 M HN 0.193 nan 8.290 nan 0.000 0.409 397 I N 0.151 120.742 120.570 0.035 0.000 2.226 397 I HA -0.275 3.895 4.170 0.000 0.000 0.245 397 I C 2.447 178.575 176.117 0.017 0.000 1.100 397 I CA 1.146 62.458 61.300 0.019 0.000 1.374 397 I CB -0.623 37.379 38.000 0.003 0.000 1.057 397 I HN 0.161 nan 8.210 nan 0.000 0.413 398 K N 0.953 121.363 120.400 0.018 0.000 1.980 398 K HA -0.189 4.131 4.320 0.000 0.000 0.223 398 K C 1.143 177.753 176.600 0.016 0.000 1.052 398 K CA 1.779 58.075 56.287 0.015 0.000 0.974 398 K CB -1.143 31.367 32.500 0.016 0.000 0.734 398 K HN 0.281 nan 8.250 nan 0.000 0.447 399 N N 1.068 119.781 118.700 0.021 0.000 2.626 399 N HA -0.017 4.723 4.740 0.000 0.000 0.226 399 N C -0.973 174.549 175.510 0.020 0.000 1.376 399 N CA 0.257 53.319 53.050 0.020 0.000 0.894 399 N CB 0.074 38.575 38.487 0.022 0.000 1.218 399 N HN 0.023 nan 8.380 nan 0.000 0.492 400 S N -0.897 114.814 115.700 0.018 0.000 2.575 400 S HA 0.258 4.728 4.470 0.000 0.000 0.278 400 S C 0.324 174.932 174.600 0.013 0.000 1.139 400 S CA -0.915 57.295 58.200 0.017 0.000 0.954 400 S CB 1.404 64.617 63.200 0.022 0.000 1.054 400 S HN 0.295 nan 8.310 nan 0.000 0.483 401 N N 1.506 120.212 118.700 0.011 0.000 2.501 401 N HA 0.086 4.826 4.740 0.000 0.000 0.195 401 N C -0.124 175.391 175.510 0.008 0.000 1.213 401 N CA 0.159 53.215 53.050 0.009 0.000 0.864 401 N CB 0.143 38.634 38.487 0.007 0.000 0.999 401 N HN 0.441 nan 8.380 nan 0.000 0.454 402 N N -0.970 117.736 118.700 0.009 0.000 3.106 402 N HA 0.184 4.924 4.740 0.000 0.000 0.253 402 N C -0.173 175.342 175.510 0.008 0.000 1.506 402 N CA -0.655 52.400 53.050 0.008 0.000 0.876 402 N CB 0.973 39.465 38.487 0.008 0.000 1.452 402 N HN -0.292 nan 8.380 nan 0.000 0.542 403 R N 0.315 120.818 120.500 0.006 0.000 2.128 403 R HA 0.191 4.531 4.340 0.000 0.000 0.211 403 R C 0.699 177.003 176.300 0.007 0.000 1.067 403 R CA 0.894 56.997 56.100 0.005 0.000 1.010 403 R CB -0.033 30.268 30.300 0.001 0.000 0.922 403 R HN 0.433 nan 8.270 nan 0.000 0.457 404 K N 0.965 121.369 120.400 0.007 0.000 2.209 404 K HA -0.108 4.212 4.320 0.000 0.000 0.204 404 K C 1.577 178.186 176.600 0.016 0.000 1.048 404 K CA 1.432 57.724 56.287 0.009 0.000 0.940 404 K CB 0.088 32.592 32.500 0.007 0.000 0.729 404 K HN 0.306 nan 8.250 nan 0.000 0.451 405 E N -0.739 119.471 120.200 0.016 0.000 2.442 405 E HA -0.045 4.305 4.350 0.000 0.000 0.195 405 E C 1.615 178.233 176.600 0.030 0.000 1.030 405 E CA 0.747 57.160 56.400 0.022 0.000 0.869 405 E CB 0.299 30.010 29.700 0.018 0.000 0.857 405 E HN 0.336 nan 8.360 nan 0.000 0.505 406 S N 0.932 116.648 115.700 0.027 0.000 2.377 406 S HA -0.101 4.369 4.470 0.000 0.000 0.223 406 S C 1.818 176.445 174.600 0.044 0.000 1.030 406 S CA 0.535 58.755 58.200 0.033 0.000 0.970 406 S CB -0.087 63.124 63.200 0.018 0.000 0.830 406 S HN 0.161 nan 8.310 nan 0.000 0.473 407 E N 1.632 121.851 120.200 0.032 0.000 2.031 407 E HA -0.153 4.197 4.350 0.000 0.000 0.193 407 E C 2.193 178.830 176.600 0.062 0.000 0.994 407 E CA 1.488 57.909 56.400 0.036 0.000 0.800 407 E CB -0.278 29.435 29.700 0.022 0.000 0.752 407 E HN 0.671 nan 8.360 nan 0.000 0.447 408 E N 0.529 120.760 120.200 0.052 0.000 2.219 408 E HA -0.160 4.190 4.350 0.000 0.000 0.198 408 E C 1.133 177.778 176.600 0.075 0.000 0.998 408 E CA 0.689 57.123 56.400 0.055 0.000 0.818 408 E CB 0.120 29.842 29.700 0.037 0.000 0.741 408 E HN -0.083 nan 8.360 nan 0.000 0.477 409 K N 0.411 120.866 120.400 0.091 0.000 2.827 409 K HA 0.176 4.496 4.320 0.000 0.000 0.222 409 K C 0.509 177.258 176.600 0.248 0.000 1.114 409 K CA 0.095 56.452 56.287 0.118 0.000 1.206 409 K CB 0.246 32.800 32.500 0.091 0.000 1.035 409 K HN 0.153 nan 8.250 nan 0.000 0.464 410 L N -0.570 120.820 121.223 0.279 0.000 2.885 410 L HA 0.260 4.600 4.340 0.000 0.000 0.251 410 L C 1.243 178.375 176.870 0.436 0.000 1.071 410 L CA 0.211 55.346 54.840 0.492 0.000 0.956 410 L CB 0.312 42.477 42.059 0.176 0.000 1.483 410 L HN 0.062 nan 8.230 nan 0.000 0.525 411 I N -2.458 118.243 120.570 0.219 0.000 3.850 411 I HA 0.260 4.430 4.170 0.000 0.000 0.333 411 I C 0.664 176.836 176.117 0.092 0.000 1.511 411 I CA 0.154 61.548 61.300 0.157 0.000 1.199 411 I CB 0.153 38.221 38.000 0.113 0.000 1.217 411 I HN 0.143 nan 8.210 nan 0.000 0.423 412 S N -1.101 114.641 115.700 0.069 0.000 3.082 412 S HA 0.387 4.857 4.470 0.000 0.000 0.253 412 S C -0.000 174.545 174.600 -0.091 0.000 0.961 412 S CA -0.553 57.647 58.200 -0.000 0.000 1.129 412 S CB 0.239 63.444 63.200 0.008 0.000 1.083 412 S HN 0.419 nan 8.310 nan 0.000 0.605 413 Q N 0.334 120.028 119.800 -0.176 0.000 2.456 413 Q HA 0.654 4.994 4.340 0.000 0.000 0.284 413 Q C -0.846 174.892 176.000 -0.436 0.000 1.061 413 Q CA -0.498 55.006 55.803 -0.499 0.000 0.799 413 Q CB 1.949 29.959 28.738 -1.215 0.000 1.445 413 Q HN 0.403 nan 8.270 nan 0.000 0.411 414 G N 0.336 108.853 108.800 -0.472 0.000 2.605 414 G HA2 0.439 4.399 3.960 0.000 0.000 0.304 414 G HA3 0.439 4.399 3.960 0.000 0.000 0.304 414 G C -0.763 173.932 174.900 -0.342 0.000 1.333 414 G CA -0.343 44.623 45.100 -0.224 0.000 0.973 414 G HN 0.285 nan 8.290 nan 0.000 0.507 415 W N 0.837 122.133 121.300 -0.006 0.000 1.779 415 W HA 0.339 4.999 4.660 0.000 0.000 0.409 415 W C 0.704 177.216 176.519 -0.010 0.000 1.812 415 W CA -0.182 57.157 57.345 -0.010 0.000 1.994 415 W CB 0.815 30.265 29.460 -0.015 0.000 1.415 415 W HN 0.426 nan 8.180 nan 0.000 0.745 416 E N -0.250 120.092 120.200 0.238 0.000 2.243 416 E HA 0.409 4.759 4.350 0.000 0.000 0.260 416 E C -0.208 176.470 176.600 0.130 0.000 0.985 416 E CA -0.457 56.017 56.400 0.123 0.000 0.858 416 E CB 1.277 31.032 29.700 0.090 0.000 1.210 416 E HN 0.190 nan 8.360 nan 0.000 0.411 417 L N -0.178 121.089 121.223 0.075 0.000 2.902 417 L HA 0.818 5.158 4.340 0.000 0.000 0.229 417 L C 0.725 177.617 176.870 0.037 0.000 1.324 417 L CA -0.702 54.169 54.840 0.051 0.000 1.230 417 L CB 0.798 42.878 42.059 0.035 0.000 2.134 417 L HN 0.722 nan 8.230 nan 0.000 0.567 431 A N 0.572 123.347 122.820 -0.074 0.000 2.337 431 A HA 0.686 5.006 4.320 0.000 0.000 0.227 431 A C 1.314 178.838 177.584 -0.099 0.000 1.259 431 A CA 0.882 52.866 52.037 -0.088 0.000 0.870 431 A CB -0.232 18.716 19.000 -0.087 0.000 0.927 431 A HN 0.506 nan 8.150 nan 0.000 0.497 432 A N 0.476 123.240 122.820 -0.093 0.000 2.465 432 A HA 0.301 4.621 4.320 0.000 0.000 0.255 432 A C 0.852 178.374 177.584 -0.102 0.000 1.274 432 A CA -0.497 51.482 52.037 -0.096 0.000 0.920 432 A CB -0.061 18.883 19.000 -0.094 0.000 1.033 432 A HN 0.556 nan 8.150 nan 0.000 0.516 433 R N 0.739 121.156 120.500 -0.139 0.000 2.474 433 R HA 0.522 4.862 4.340 0.000 0.000 0.295 433 R C -2.984 173.115 176.300 -0.334 0.000 0.980 433 R CA -2.052 53.914 56.100 -0.223 0.000 0.934 433 R CB 0.634 30.799 30.300 -0.225 0.000 1.101 433 R HN -0.033 nan 8.270 nan 0.000 0.469 434 P HA -0.039 nan 4.420 nan 0.000 0.267 434 P C -0.124 176.754 177.300 -0.704 0.000 1.200 434 P CA -0.041 62.646 63.100 -0.687 0.000 0.772 434 P CB 0.743 31.742 31.700 -1.167 0.000 0.855 435 E N 1.855 121.775 120.200 -0.465 0.000 2.409 435 E HA -0.087 4.263 4.350 0.000 0.000 0.198 435 E C 1.359 177.833 176.600 -0.209 0.000 1.024 435 E CA 0.931 57.168 56.400 -0.272 0.000 0.861 435 E CB -0.176 29.458 29.700 -0.111 0.000 0.788 435 E HN 0.703 nan 8.360 nan 0.000 0.521 436 W N -0.206 121.052 121.300 -0.069 0.000 3.290 436 W HA 0.287 4.947 4.660 0.000 0.000 0.287 436 W C 0.221 176.698 176.519 -0.070 0.000 1.288 436 W CA -0.733 56.578 57.345 -0.057 0.000 1.725 436 W CB -0.499 28.934 29.460 -0.045 0.000 1.103 436 W HN -0.117 nan 8.180 nan 0.000 0.670 437 L N 3.138 124.106 121.223 -0.425 0.000 2.281 437 L HA 0.258 4.598 4.340 0.000 0.000 0.285 437 L C 0.349 177.129 176.870 -0.150 0.000 1.074 437 L CA -0.306 54.337 54.840 -0.328 0.000 0.817 437 L CB 0.628 42.293 42.059 -0.658 0.000 1.168 437 L HN -0.102 nan 8.230 nan 0.000 0.434 438 E N 5.141 125.317 120.200 -0.040 0.000 2.425 438 E HA 0.168 4.518 4.350 0.000 0.000 0.258 438 E C -2.005 174.570 176.600 -0.042 0.000 1.151 438 E CA -1.085 55.302 56.400 -0.022 0.000 0.958 438 E CB -0.093 29.616 29.700 0.016 0.000 0.968 438 E HN 0.554 nan 8.360 nan 0.000 0.451 452 A N 1.667 124.576 122.820 0.149 0.000 1.873 452 A HA -0.144 4.176 4.320 0.000 0.000 0.218 452 A C 1.950 179.582 177.584 0.081 0.000 1.193 452 A CA 2.348 54.444 52.037 0.098 0.000 0.629 452 A CB -0.659 18.389 19.000 0.080 0.000 0.826 452 A HN 0.849 nan 8.150 nan 0.000 0.447 453 E N -0.066 120.210 120.200 0.128 0.000 2.058 453 E HA -0.213 4.137 4.350 0.000 0.000 0.194 453 E C 2.225 178.860 176.600 0.058 0.000 0.997 453 E CA 1.690 58.152 56.400 0.104 0.000 0.801 453 E CB -0.344 29.482 29.700 0.209 0.000 0.746 453 E HN 0.765 nan 8.360 nan 0.000 0.450 454 Q N -0.457 119.365 119.800 0.036 0.000 2.181 454 Q HA -0.085 4.255 4.340 0.000 0.000 0.205 454 Q C 1.981 177.928 176.000 -0.089 0.000 0.980 454 Q CA 1.330 57.072 55.803 -0.101 0.000 0.862 454 Q CB -0.132 28.488 28.738 -0.197 0.000 0.905 454 Q HN 0.303 nan 8.270 nan 0.000 0.429 455 A N 0.755 123.546 122.820 -0.048 0.000 2.123 455 A HA -0.086 4.234 4.320 0.000 0.000 0.214 455 A C 1.875 179.429 177.584 -0.051 0.000 1.152 455 A CA 0.684 52.681 52.037 -0.067 0.000 0.728 455 A CB -0.111 18.872 19.000 -0.027 0.000 0.814 455 A HN 0.143 nan 8.150 nan 0.000 0.464 456 K N -0.083 120.300 120.400 -0.029 0.000 2.167 456 K HA 0.088 4.408 4.320 0.000 0.000 0.203 456 K C 1.794 178.370 176.600 -0.040 0.000 1.052 456 K CA 0.898 57.169 56.287 -0.026 0.000 0.956 456 K CB -0.183 32.308 32.500 -0.015 0.000 0.735 456 K HN 0.339 nan 8.250 nan 0.000 0.451 457 A N 0.842 123.631 122.820 -0.051 0.000 2.167 457 A HA 0.005 4.325 4.320 0.000 0.000 0.214 457 A C 1.645 179.176 177.584 -0.088 0.000 1.151 457 A CA 0.594 52.593 52.037 -0.064 0.000 0.735 457 A CB -0.163 18.796 19.000 -0.069 0.000 0.802 457 A HN 0.204 nan 8.150 nan 0.000 0.467 458 I N -1.251 119.259 120.570 -0.101 0.000 2.681 458 I HA -0.034 4.136 4.170 0.000 0.000 0.247 458 I C 2.385 178.443 176.117 -0.099 0.000 1.091 458 I CA 0.740 61.964 61.300 -0.126 0.000 1.442 458 I CB -1.390 36.504 38.000 -0.176 0.000 1.219 458 I HN 0.068 nan 8.210 nan 0.000 0.451 459 V N 1.593 121.459 119.914 -0.080 0.000 2.439 459 V HA -0.274 3.846 4.120 0.000 0.000 0.253 459 V C 1.412 177.478 176.094 -0.046 0.000 1.074 459 V CA 1.935 64.203 62.300 -0.055 0.000 1.076 459 V CB -0.596 31.206 31.823 -0.036 0.000 0.664 459 V HN 0.388 nan 8.190 nan 0.000 0.461 460 D N -0.681 119.690 120.400 -0.048 0.000 2.368 460 D HA 0.173 4.813 4.640 0.000 0.000 0.218 460 D C 0.509 176.779 176.300 -0.051 0.000 1.112 460 D CA -0.093 53.884 54.000 -0.039 0.000 0.834 460 D CB 0.378 41.161 40.800 -0.028 0.000 0.953 460 D HN 0.226 nan 8.370 nan 0.000 0.505 461 L N 1.591 122.771 121.223 -0.073 0.000 2.380 461 L HA 0.176 4.516 4.340 0.000 0.000 0.273 461 L C 0.196 177.002 176.870 -0.107 0.000 1.138 461 L CA 0.090 54.869 54.840 -0.101 0.000 0.832 461 L CB 0.959 42.946 42.059 -0.119 0.000 1.124 461 L HN -0.113 nan 8.230 nan 0.000 0.454 462 Q N 3.803 123.511 119.800 -0.153 0.000 2.314 462 Q HA 0.146 4.486 4.340 0.000 0.000 0.258 462 Q C 1.275 177.171 176.000 -0.173 0.000 0.954 462 Q CA -0.389 55.335 55.803 -0.131 0.000 0.890 462 Q CB 1.651 30.328 28.738 -0.101 0.000 1.210 462 Q HN 0.672 nan 8.270 nan 0.000 0.410 463 L N 1.864 123.062 121.223 -0.041 0.000 2.064 463 L HA -0.297 4.043 4.340 0.000 0.000 0.216 463 L C 2.089 178.952 176.870 -0.012 0.000 1.077 463 L CA 1.777 56.608 54.840 -0.015 0.000 0.766 463 L CB -0.718 41.364 42.059 0.039 0.000 0.890 463 L HN 0.837 nan 8.230 nan 0.000 0.435 464 Y N -0.635 119.660 120.300 -0.007 0.000 2.680 464 Y HA -0.028 4.522 4.550 0.000 0.000 0.303 464 Y C 1.857 177.757 175.900 -0.000 0.000 1.166 464 Y CA 0.251 58.349 58.100 -0.004 0.000 1.344 464 Y CB -0.691 37.767 38.460 -0.002 0.000 1.002 464 Y HN -0.013 nan 8.280 nan 0.000 0.537 465 K N 0.378 120.514 120.400 -0.440 0.000 2.404 465 K HA 0.145 4.465 4.320 0.000 0.000 0.194 465 K C 0.495 177.019 176.600 -0.127 0.000 1.023 465 K CA 0.143 56.217 56.287 -0.355 0.000 1.094 465 K CB 0.258 32.502 32.500 -0.427 0.000 0.841 465 K HN 0.410 nan 8.250 nan 0.000 0.523 466 L N 1.441 122.616 121.223 -0.080 0.000 2.627 466 L HA 0.011 4.351 4.340 0.000 0.000 0.232 466 L C 0.831 177.689 176.870 -0.019 0.000 1.150 466 L CA 0.201 55.011 54.840 -0.049 0.000 0.917 466 L CB -0.300 41.727 42.059 -0.053 0.000 1.104 466 L HN -0.017 nan 8.230 nan 0.000 0.445 467 S N -1.774 113.937 115.700 0.019 0.000 2.601 467 S HA 0.422 4.892 4.470 0.000 0.000 0.271 467 S C 1.663 176.305 174.600 0.069 0.000 1.305 467 S CA -0.215 58.014 58.200 0.048 0.000 1.022 467 S CB 1.404 64.659 63.200 0.092 0.000 0.940 467 S HN 0.233 nan 8.310 nan 0.000 0.525 468 G N 1.982 110.813 108.800 0.053 0.000 2.649 468 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 468 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 468 G C 1.071 176.041 174.900 0.116 0.000 1.189 468 G CA 1.419 46.563 45.100 0.073 0.000 0.777 468 G HN 0.652 nan 8.290 nan 0.000 0.602 469 M N 0.338 119.990 119.600 0.086 0.000 2.441 469 M HA 0.274 4.754 4.480 0.000 0.000 0.244 469 M C 1.787 178.126 176.300 0.064 0.000 1.122 469 M CA 0.033 55.375 55.300 0.070 0.000 1.041 469 M CB 0.165 32.795 32.600 0.051 0.000 1.438 469 M HN 0.098 nan 8.290 nan 0.000 0.484 470 E N -0.532 119.717 120.200 0.082 0.000 2.216 470 E HA -0.133 4.217 4.350 0.000 0.000 0.192 470 E C 1.800 178.423 176.600 0.039 0.000 0.988 470 E CA 0.913 57.346 56.400 0.056 0.000 0.834 470 E CB -0.294 29.433 29.700 0.046 0.000 0.772 470 E HN 0.599 nan 8.360 nan 0.000 0.479 471 H N 1.389 120.447 119.070 -0.020 0.000 2.395 471 H HA -0.037 4.519 4.556 0.000 0.000 0.299 471 H C 1.207 176.524 175.328 -0.020 0.000 1.070 471 H CA 1.666 57.696 56.048 -0.031 0.000 1.356 471 H CB 0.291 30.036 29.762 -0.028 0.000 1.401 471 H HN -0.012 nan 8.280 nan 0.000 0.524 472 D N 0.265 120.600 120.400 -0.108 0.000 2.234 472 D HA -0.102 4.538 4.640 0.000 0.000 0.205 472 D C 1.929 178.165 176.300 -0.106 0.000 0.962 472 D CA 1.065 54.976 54.000 -0.149 0.000 0.855 472 D CB -0.018 40.765 40.800 -0.029 0.000 0.951 472 D HN 0.688 nan 8.370 nan 0.000 0.500 473 K N 1.324 121.688 120.400 -0.059 0.000 2.228 473 K HA -0.035 4.285 4.320 0.000 0.000 0.202 473 K C 2.186 178.760 176.600 -0.042 0.000 1.051 473 K CA 0.534 56.801 56.287 -0.033 0.000 0.960 473 K CB -0.181 32.317 32.500 -0.003 0.000 0.743 473 K HN 0.115 nan 8.250 nan 0.000 0.458 474 I N 0.563 121.088 120.570 -0.074 0.000 2.439 474 I HA -0.122 4.048 4.170 0.000 0.000 0.251 474 I C 1.754 177.838 176.117 -0.054 0.000 1.139 474 I CA 1.198 62.461 61.300 -0.062 0.000 1.438 474 I CB -0.793 37.156 38.000 -0.084 0.000 1.085 474 I HN 0.167 nan 8.210 nan 0.000 0.427 475 L N 0.865 122.016 121.223 -0.120 0.000 2.056 475 L HA -0.146 4.194 4.340 0.000 0.000 0.207 475 L C 2.930 179.812 176.870 0.020 0.000 1.078 475 L CA 1.601 56.395 54.840 -0.076 0.000 0.749 475 L CB -0.633 41.317 42.059 -0.181 0.000 0.901 475 L HN 0.357 nan 8.230 nan 0.000 0.433 476 S N -0.124 115.568 115.700 -0.013 0.000 2.356 476 S HA -0.230 4.240 4.470 0.000 0.000 0.223 476 S C 1.840 176.453 174.600 0.022 0.000 1.032 476 S CA 1.526 59.729 58.200 0.005 0.000 1.005 476 S CB -0.105 63.091 63.200 -0.008 0.000 0.867 476 S HN 0.384 nan 8.310 nan 0.000 0.449 477 E N -0.774 119.442 120.200 0.026 0.000 2.085 477 E HA -0.192 4.158 4.350 0.000 0.000 0.194 477 E C 1.849 178.481 176.600 0.053 0.000 0.994 477 E CA 1.587 58.005 56.400 0.030 0.000 0.801 477 E CB -0.346 29.373 29.700 0.031 0.000 0.743 477 E HN 0.717 nan 8.360 nan 0.000 0.453 478 Y N 1.988 122.262 120.300 -0.044 0.000 2.014 478 Y HA -0.328 4.222 4.550 0.000 0.000 0.270 478 Y C 1.970 177.851 175.900 -0.033 0.000 1.145 478 Y CA 2.060 60.136 58.100 -0.040 0.000 1.106 478 Y CB -0.278 38.152 38.460 -0.050 0.000 0.968 478 Y HN -0.141 nan 8.280 nan 0.000 0.484 479 K N 0.126 120.493 120.400 -0.055 0.000 2.015 479 K HA -0.265 4.055 4.320 0.000 0.000 0.216 479 K C 2.320 178.824 176.600 -0.161 0.000 1.052 479 K CA 1.784 57.976 56.287 -0.158 0.000 0.937 479 K CB -0.834 31.660 32.500 -0.010 0.000 0.719 479 K HN 0.431 nan 8.250 nan 0.000 0.446 480 A N 1.222 123.992 122.820 -0.083 0.000 2.032 480 A HA -0.161 4.159 4.320 0.000 0.000 0.221 480 A C 2.051 179.583 177.584 -0.087 0.000 1.165 480 A CA 1.268 53.265 52.037 -0.067 0.000 0.645 480 A CB -0.399 18.581 19.000 -0.034 0.000 0.807 480 A HN 0.174 nan 8.150 nan 0.000 0.453 481 L N -0.614 120.537 121.223 -0.121 0.000 2.313 481 L HA 0.067 4.407 4.340 0.000 0.000 0.214 481 L C 2.202 178.974 176.870 -0.163 0.000 1.119 481 L CA 1.059 55.828 54.840 -0.118 0.000 0.809 481 L CB -0.478 41.521 42.059 -0.100 0.000 0.933 481 L HN 0.395 nan 8.230 nan 0.000 0.449 482 L N -1.190 119.887 121.223 -0.242 0.000 2.093 482 L HA -0.164 4.176 4.340 0.000 0.000 0.208 482 L C 1.912 178.699 176.870 -0.139 0.000 1.085 482 L CA 0.971 55.671 54.840 -0.233 0.000 0.755 482 L CB -0.532 41.345 42.059 -0.304 0.000 0.904 482 L HN 0.240 nan 8.230 nan 0.000 0.435 483 D N -0.113 120.222 120.400 -0.108 0.000 2.194 483 D HA -0.123 4.517 4.640 0.000 0.000 0.204 483 D C 2.157 178.429 176.300 -0.046 0.000 0.964 483 D CA 0.681 54.643 54.000 -0.063 0.000 0.846 483 D CB 0.212 40.985 40.800 -0.046 0.000 0.962 483 D HN 0.181 nan 8.370 nan 0.000 0.490 484 L N 1.507 122.697 121.223 -0.055 0.000 2.072 484 L HA -0.073 4.267 4.340 0.000 0.000 0.205 484 L C 2.301 179.144 176.870 -0.045 0.000 1.079 484 L CA 1.078 55.895 54.840 -0.038 0.000 0.752 484 L CB -0.391 41.646 42.059 -0.036 0.000 0.906 484 L HN -0.027 nan 8.230 nan 0.000 0.436 485 I N -0.604 119.925 120.570 -0.069 0.000 2.394 485 I HA -0.080 4.090 4.170 0.000 0.000 0.251 485 I C 2.493 178.562 176.117 -0.080 0.000 1.136 485 I CA 1.584 62.839 61.300 -0.074 0.000 1.425 485 I CB -0.770 37.175 38.000 -0.091 0.000 1.079 485 I HN 0.107 nan 8.210 nan 0.000 0.425 486 A N 0.776 123.547 122.820 -0.082 0.000 1.858 486 A HA -0.176 4.144 4.320 0.000 0.000 0.216 486 A C 2.340 179.883 177.584 -0.068 0.000 1.190 486 A CA 1.841 53.816 52.037 -0.102 0.000 0.617 486 A CB -0.883 18.075 19.000 -0.071 0.000 0.827 486 A HN 0.552 nan 8.150 nan 0.000 0.443 487 E N -0.113 120.098 120.200 0.018 0.000 2.058 487 E HA -0.184 4.166 4.350 0.000 0.000 0.194 487 E C 2.067 178.697 176.600 0.050 0.000 0.997 487 E CA 1.257 57.710 56.400 0.088 0.000 0.801 487 E CB -0.375 29.355 29.700 0.050 0.000 0.746 487 E HN 0.646 nan 8.360 nan 0.000 0.450 488 L N 0.115 121.339 121.223 0.002 0.000 2.129 488 L HA -0.230 4.110 4.340 0.000 0.000 0.212 488 L C 2.651 179.510 176.870 -0.017 0.000 1.087 488 L CA 1.058 55.895 54.840 -0.005 0.000 0.757 488 L CB -0.338 41.708 42.059 -0.021 0.000 0.896 488 L HN 0.209 nan 8.230 nan 0.000 0.434 489 M N -1.705 117.859 119.600 -0.060 0.000 2.156 489 M HA -0.174 4.306 4.480 0.000 0.000 0.264 489 M C 2.165 178.429 176.300 -0.059 0.000 1.067 489 M CA 1.524 56.770 55.300 -0.090 0.000 1.131 489 M CB -0.582 31.922 32.600 -0.160 0.000 1.368 489 M HN 0.228 nan 8.290 nan 0.000 0.416 490 H N 0.300 119.355 119.070 -0.026 0.000 2.390 490 H HA -0.135 4.421 4.556 0.000 0.000 0.298 490 H C 1.970 177.285 175.328 -0.022 0.000 1.106 490 H CA 1.628 57.662 56.048 -0.023 0.000 1.297 490 H CB -0.051 29.697 29.762 -0.023 0.000 1.375 490 H HN 0.324 nan 8.280 nan 0.000 0.509 491 I N -0.196 120.439 120.570 0.108 0.000 2.406 491 I HA -0.203 3.967 4.170 0.000 0.000 0.249 491 I C 2.141 178.273 176.117 0.024 0.000 1.122 491 I CA 0.700 62.029 61.300 0.049 0.000 1.431 491 I CB -0.076 37.943 38.000 0.031 0.000 1.087 491 I HN 0.234 nan 8.210 nan 0.000 0.424 492 L N 0.623 121.854 121.223 0.014 0.000 2.093 492 L HA -0.154 4.186 4.340 0.000 0.000 0.208 492 L C 2.710 179.580 176.870 0.001 0.000 1.085 492 L CA 1.315 56.156 54.840 0.002 0.000 0.755 492 L CB -0.330 41.724 42.059 -0.007 0.000 0.904 492 L HN 0.243 nan 8.230 nan 0.000 0.435 493 A N -1.541 121.282 122.820 0.005 0.000 2.067 493 A HA -0.027 4.293 4.320 0.000 0.000 0.217 493 A C 1.032 178.624 177.584 0.013 0.000 1.156 493 A CA 0.910 52.950 52.037 0.005 0.000 0.683 493 A CB -0.266 18.735 19.000 0.002 0.000 0.808 493 A HN 0.329 nan 8.150 nan 0.000 0.455 494 T N 1.260 115.827 114.554 0.023 0.000 2.947 494 T HA 0.377 4.727 4.350 0.000 0.000 0.337 494 T C -2.090 172.612 174.700 0.002 0.000 1.139 494 T CA -1.132 60.977 62.100 0.015 0.000 0.992 494 T CB 1.475 70.358 68.868 0.025 0.000 1.043 494 T HN 0.026 nan 8.240 nan 0.000 0.498 495 P HA -0.260 nan 4.420 nan 0.000 0.219 495 P C 1.620 178.910 177.300 -0.017 0.000 1.158 495 P CA 1.327 64.420 63.100 -0.012 0.000 0.895 495 P CB 0.148 31.840 31.700 -0.013 0.000 0.792 496 A N -0.881 121.930 122.820 -0.015 0.000 1.933 496 A HA -0.228 4.092 4.320 0.000 0.000 0.218 496 A C 2.380 179.952 177.584 -0.021 0.000 1.175 496 A CA 2.032 54.057 52.037 -0.019 0.000 0.628 496 A CB -1.094 17.895 19.000 -0.019 0.000 0.814 496 A HN 0.021 nan 8.150 nan 0.000 0.444 497 R N -0.896 119.594 120.500 -0.016 0.000 2.148 497 R HA 0.018 4.358 4.340 0.000 0.000 0.227 497 R C 1.802 178.092 176.300 -0.017 0.000 1.103 497 R CA 1.132 57.222 56.100 -0.017 0.000 0.983 497 R CB -0.552 29.746 30.300 -0.004 0.000 0.874 497 R HN 0.454 nan 8.270 nan 0.000 0.451 498 L N -0.667 120.545 121.223 -0.017 0.000 2.109 498 L HA -0.027 4.313 4.340 0.000 0.000 0.207 498 L C 1.668 178.517 176.870 -0.036 0.000 1.086 498 L CA 1.286 56.112 54.840 -0.024 0.000 0.760 498 L CB -0.134 41.910 42.059 -0.025 0.000 0.910 498 L HN 0.206 nan 8.230 nan 0.000 0.437 499 M N -1.103 118.476 119.600 -0.036 0.000 2.296 499 M HA -0.131 4.349 4.480 0.000 0.000 0.265 499 M C 2.107 178.384 176.300 -0.038 0.000 1.064 499 M CA 1.066 56.341 55.300 -0.042 0.000 1.109 499 M CB -1.067 31.509 32.600 -0.039 0.000 1.396 499 M HN 0.228 nan 8.290 nan 0.000 0.430 500 E N 0.773 120.953 120.200 -0.033 0.000 2.051 500 E HA -0.102 4.248 4.350 0.000 0.000 0.192 500 E C 1.997 178.579 176.600 -0.030 0.000 0.991 500 E CA 1.274 57.656 56.400 -0.031 0.000 0.799 500 E CB -0.304 29.378 29.700 -0.030 0.000 0.748 500 E HN 0.224 nan 8.360 nan 0.000 0.449 501 V N 0.864 120.761 119.914 -0.029 0.000 2.380 501 V HA -0.276 3.844 4.120 0.000 0.000 0.251 501 V C 2.414 178.488 176.094 -0.033 0.000 1.063 501 V CA 1.921 64.205 62.300 -0.027 0.000 1.055 501 V CB -0.485 31.324 31.823 -0.024 0.000 0.657 501 V HN 0.324 nan 8.190 nan 0.000 0.455 502 I N -0.839 119.704 120.570 -0.045 0.000 2.226 502 I HA -0.257 3.913 4.170 0.000 0.000 0.245 502 I C 2.529 178.625 176.117 -0.035 0.000 1.100 502 I CA 1.479 62.746 61.300 -0.055 0.000 1.374 502 I CB -0.456 37.495 38.000 -0.082 0.000 1.057 502 I HN 0.352 nan 8.210 nan 0.000 0.413 503 C N 0.386 119.666 119.300 -0.033 0.000 2.425 503 C HA -0.137 4.323 4.460 0.000 0.000 0.277 503 C C 2.651 177.628 174.990 -0.023 0.000 1.280 503 C CA 0.687 59.689 59.018 -0.027 0.000 1.744 503 C CB -1.022 26.700 27.740 -0.031 0.000 1.989 503 C HN 0.482 nan 8.230 nan 0.000 0.491 504 E N 0.571 120.756 120.200 -0.024 0.000 2.110 504 E HA -0.185 4.165 4.350 0.000 0.000 0.193 504 E C 2.114 178.704 176.600 -0.017 0.000 0.988 504 E CA 1.122 57.509 56.400 -0.022 0.000 0.804 504 E CB -0.052 29.635 29.700 -0.022 0.000 0.745 504 E HN 0.674 nan 8.360 nan 0.000 0.458 505 E N 0.295 120.488 120.200 -0.012 0.000 2.046 505 E HA -0.150 4.200 4.350 0.000 0.000 0.190 505 E C 2.231 178.840 176.600 0.014 0.000 0.982 505 E CA 0.680 57.080 56.400 0.001 0.000 0.800 505 E CB -0.036 29.665 29.700 0.002 0.000 0.756 505 E HN 0.240 nan 8.360 nan 0.000 0.449 506 L N 0.781 122.016 121.223 0.020 0.000 2.042 506 L HA -0.195 4.145 4.340 0.000 0.000 0.210 506 L C 2.534 179.403 176.870 -0.002 0.000 1.076 506 L CA 0.819 55.676 54.840 0.029 0.000 0.749 506 L CB -0.547 41.532 42.059 0.032 0.000 0.893 506 L HN 0.043 nan 8.230 nan 0.000 0.432 507 V N 0.151 120.055 119.914 -0.016 0.000 2.407 507 V HA -0.301 3.819 4.120 0.000 0.000 0.248 507 V C 2.768 178.839 176.094 -0.038 0.000 1.055 507 V CA 1.814 64.097 62.300 -0.029 0.000 1.049 507 V CB -0.884 30.921 31.823 -0.030 0.000 0.662 507 V HN 0.492 nan 8.190 nan 0.000 0.455 508 A N 0.783 123.582 122.820 -0.035 0.000 1.902 508 A HA -0.181 4.139 4.320 0.000 0.000 0.217 508 A C 2.149 179.687 177.584 -0.076 0.000 1.181 508 A CA 2.057 54.060 52.037 -0.056 0.000 0.623 508 A CB -0.570 18.404 19.000 -0.042 0.000 0.818 508 A HN 0.712 nan 8.150 nan 0.000 0.443 509 I N -3.615 116.949 120.570 -0.010 0.000 2.439 509 I HA -0.079 4.091 4.170 0.000 0.000 0.251 509 I C 2.316 178.439 176.117 0.010 0.000 1.139 509 I CA 1.508 62.846 61.300 0.062 0.000 1.438 509 I CB -0.420 37.685 38.000 0.174 0.000 1.085 509 I HN 0.192 nan 8.210 nan 0.000 0.427 510 R N 1.528 122.015 120.500 -0.022 0.000 2.092 510 R HA -0.166 4.174 4.340 0.000 0.000 0.231 510 R C 1.553 177.818 176.300 -0.059 0.000 1.119 510 R CA 2.048 58.128 56.100 -0.033 0.000 0.970 510 R CB -0.333 29.945 30.300 -0.036 0.000 0.864 510 R HN 0.432 nan 8.270 nan 0.000 0.440 511 D N 0.094 120.440 120.400 -0.090 0.000 2.224 511 D HA -0.106 4.534 4.640 0.000 0.000 0.205 511 D C 1.637 177.829 176.300 -0.180 0.000 0.965 511 D CA 0.816 54.752 54.000 -0.108 0.000 0.852 511 D CB 0.084 40.825 40.800 -0.099 0.000 0.947 511 D HN 0.348 nan 8.370 nan 0.000 0.494 512 E N -0.923 119.084 120.200 -0.322 0.000 2.140 512 E HA -0.012 4.338 4.350 0.000 0.000 0.191 512 E C 1.021 177.248 176.600 -0.621 0.000 0.973 512 E CA 0.449 56.494 56.400 -0.592 0.000 0.829 512 E CB 0.299 29.390 29.700 -1.015 0.000 0.781 512 E HN 0.228 nan 8.360 nan 0.000 0.466 513 F N -0.235 119.681 119.950 -0.058 0.000 2.724 513 F HA 0.288 4.815 4.527 0.000 0.000 0.306 513 F C 1.243 177.039 175.800 -0.006 0.000 1.100 513 F CA -0.128 57.848 58.000 -0.039 0.000 1.255 513 F CB -0.095 38.843 39.000 -0.104 0.000 1.072 513 F HN -0.160 nan 8.300 nan 0.000 0.589 514 G N 1.174 110.033 108.800 0.099 0.000 2.484 514 G HA2 0.364 4.324 3.960 0.000 0.000 0.235 514 G HA3 0.364 4.324 3.960 0.000 0.000 0.235 514 G C -0.714 174.258 174.900 0.120 0.000 1.282 514 G CA 0.061 45.210 45.100 0.081 0.000 0.857 514 G HN 0.277 nan 8.290 nan 0.000 0.571 515 D N -0.792 119.697 120.400 0.147 0.000 2.626 515 D HA 0.399 5.039 4.640 0.000 0.000 0.278 515 D C -0.655 175.690 176.300 0.074 0.000 1.211 515 D CA -0.962 53.105 54.000 0.111 0.000 0.903 515 D CB 0.397 41.274 40.800 0.129 0.000 1.408 515 D HN 0.352 nan 8.370 nan 0.000 0.454 516 E N -0.169 120.057 120.200 0.044 0.000 2.442 516 E HA 0.151 4.501 4.350 0.000 0.000 0.262 516 E C 0.266 176.876 176.600 0.018 0.000 1.004 516 E CA -0.245 56.170 56.400 0.025 0.000 0.928 516 E CB 0.364 30.073 29.700 0.015 0.000 0.937 516 E HN 0.443 nan 8.360 nan 0.000 0.446 517 R N 2.283 122.790 120.500 0.012 0.000 2.570 517 R HA 0.053 4.393 4.340 0.000 0.000 0.277 517 R C 0.302 176.596 176.300 -0.011 0.000 1.039 517 R CA 0.201 56.300 56.100 -0.002 0.000 1.065 517 R CB 0.464 30.764 30.300 -0.001 0.000 0.964 517 R HN 0.585 nan 8.270 nan 0.000 0.428 518 R N 1.630 122.115 120.500 -0.025 0.000 2.142 518 R HA 0.093 4.433 4.340 0.000 0.000 0.204 518 R C 0.146 176.444 176.300 -0.003 0.000 1.059 518 R CA 0.556 56.646 56.100 -0.016 0.000 1.055 518 R CB 0.282 30.567 30.300 -0.025 0.000 0.976 518 R HN 0.551 nan 8.270 nan 0.000 0.483 519 T N 1.724 116.269 114.554 -0.015 0.000 2.856 519 T HA 0.097 4.447 4.350 0.000 0.000 0.292 519 T C -0.310 174.387 174.700 -0.005 0.000 0.980 519 T CA -0.200 61.904 62.100 0.007 0.000 1.091 519 T CB 1.773 70.636 68.868 -0.009 0.000 0.936 519 T HN 0.088 nan 8.240 nan 0.000 0.503 520 E N 2.796 123.001 120.200 0.009 0.000 2.216 520 E HA 0.331 4.681 4.350 0.000 0.000 0.279 520 E C -0.775 175.823 176.600 -0.003 0.000 0.997 520 E CA -0.720 55.680 56.400 0.001 0.000 0.817 520 E CB 0.573 30.275 29.700 0.004 0.000 1.096 520 E HN 0.363 nan 8.360 nan 0.000 0.393 521 I N 4.481 125.045 120.570 -0.010 0.000 2.339 521 I HA 0.211 4.381 4.170 0.000 0.000 0.290 521 I C 0.566 176.674 176.117 -0.014 0.000 0.994 521 I CA -0.362 60.929 61.300 -0.016 0.000 1.191 521 I CB 0.674 38.662 38.000 -0.020 0.000 1.343 521 I HN 0.610 nan 8.210 nan 0.000 0.458 522 T N 0.000 114.543 114.554 -0.018 0.000 3.816 522 T HA 0.000 4.350 4.350 0.000 0.000 0.228 522 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 522 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 522 T HN 0.000 nan 8.240 nan 0.000 0.658