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 2pzy_1_A DATA FIRST_RESID 42 DATA SEQUENCE QFPQFHVKSG LQIKKNAIID DYKVTSQVLG LGINGKVLQI FNKRTQEKFA DATA SEQUENCE LKMLQDCPKA RREVELHWRA SQCPHIVRIV DVYENLYAGR KCLLIVMECL DATA SEQUENCE DGGELFSRIQ DRXXXAFTER EASEIMKSIG EAIQYLHSIN IAHRDVKPEN DATA SEQUENCE LLYTSKRPNA ILKLTDFGFA KETTXXXXXX XXXXXPYYVA PEVLGPEKYD DATA SEQUENCE KSCDMWSLGV IMYILLCGYP PFYSNHGLAI SPGMKTRIRM GQYEFPNPEW DATA SEQUENCE SEVSEEVKML IRNLLKTEPT QRMTITEFMN HPWIMQSTKV PQTPLHTSRV DATA SEQUENCE LKEDK 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 42 Q HA 0.000 nan 4.340 nan 0.000 0.214 42 Q C 0.000 176.096 176.000 0.160 0.000 1.003 42 Q CA 0.000 55.859 55.803 0.093 0.000 1.022 42 Q CB 0.000 28.791 28.738 0.088 0.000 1.108 43 F N 2.543 122.513 119.950 0.033 0.000 2.520 43 F HA 0.622 5.147 4.527 -0.004 0.000 0.322 43 F C -2.145 173.702 175.800 0.079 0.000 1.103 43 F CA -2.297 55.735 58.000 0.053 0.000 0.926 43 F CB 1.473 40.502 39.000 0.049 0.000 1.154 43 F HN -0.096 nan 8.300 nan 0.000 0.453 44 P HA 0.014 nan 4.420 nan 0.000 0.252 44 P C 0.046 177.398 177.300 0.087 0.000 1.635 44 P CA 0.304 63.284 63.100 -0.201 0.000 1.206 44 P CB 0.498 31.963 31.700 -0.391 0.000 1.911 45 Q N 0.859 120.847 119.800 0.313 0.000 2.084 45 Q HA -0.139 4.199 4.340 -0.004 0.000 0.202 45 Q C 1.605 177.785 176.000 0.299 0.000 0.978 45 Q CA 1.487 57.487 55.803 0.329 0.000 0.844 45 Q CB -0.423 28.463 28.738 0.246 0.000 0.898 45 Q HN 0.582 nan 8.270 nan 0.000 0.426 46 F N -1.250 118.702 119.950 0.002 0.000 2.604 46 F HA -0.000 4.524 4.527 -0.004 0.000 0.298 46 F C 1.437 177.301 175.800 0.106 0.000 1.131 46 F CA 0.786 58.798 58.000 0.020 0.000 1.457 46 F CB -1.034 37.947 39.000 -0.032 0.000 1.095 46 F HN 0.110 nan 8.300 nan 0.000 0.574 47 H N -0.431 118.322 119.070 -0.530 0.000 2.548 47 H HA 0.226 4.780 4.556 -0.004 0.000 0.268 47 H C 0.083 175.299 175.328 -0.185 0.000 0.975 47 H CA -0.073 55.649 56.048 -0.543 0.000 1.195 47 H CB 0.375 29.825 29.762 -0.520 0.000 1.397 47 H HN 0.062 nan 8.280 nan 0.000 0.572 48 V N 3.034 122.992 119.914 0.074 0.000 2.387 48 V HA 0.014 4.132 4.120 -0.004 0.000 0.260 48 V C 0.368 176.499 176.094 0.061 0.000 1.054 48 V CA 0.122 62.474 62.300 0.087 0.000 0.967 48 V CB 0.542 32.445 31.823 0.132 0.000 1.036 48 V HN 0.201 nan 8.190 nan 0.000 0.481 49 K N 3.369 123.793 120.400 0.040 0.000 2.118 49 K HA 0.517 4.835 4.320 -0.004 0.000 0.254 49 K C 0.264 176.920 176.600 0.095 0.000 0.961 49 K CA -0.450 55.863 56.287 0.043 0.000 0.876 49 K CB 1.578 34.071 32.500 -0.012 0.000 1.077 49 K HN 0.619 nan 8.250 nan 0.000 0.440 50 S N 1.366 117.148 115.700 0.135 0.000 2.565 50 S HA 0.376 4.844 4.470 -0.004 0.000 0.274 50 S C 0.134 174.950 174.600 0.360 0.000 1.309 50 S CA -0.471 57.846 58.200 0.195 0.000 1.043 50 S CB 0.686 63.997 63.200 0.185 0.000 0.939 50 S HN 0.713 nan 8.310 nan 0.000 0.504 51 G N 2.374 111.327 108.800 0.256 0.000 2.477 51 G HA2 0.499 4.457 3.960 -0.004 0.000 0.304 51 G HA3 0.499 4.457 3.960 -0.004 0.000 0.304 51 G C -0.686 174.178 174.900 -0.059 0.000 1.175 51 G CA -0.835 44.423 45.100 0.265 0.000 0.907 51 G HN 0.761 nan 8.290 nan 0.000 0.509 52 L N 0.067 120.967 121.223 -0.539 0.000 2.410 52 L HA 0.382 4.719 4.340 -0.004 0.000 0.273 52 L C 0.151 176.700 176.870 -0.536 0.000 1.152 52 L CA -0.248 53.954 54.840 -1.062 0.000 0.855 52 L CB 1.329 42.529 42.059 -1.431 0.000 1.129 52 L HN 0.485 nan 8.230 nan 0.000 0.463 53 Q N 4.978 124.494 119.800 -0.473 0.000 2.372 53 Q HA 0.466 4.803 4.340 -0.004 0.000 0.259 53 Q C -1.204 174.597 176.000 -0.331 0.000 0.993 53 Q CA -0.003 55.618 55.803 -0.304 0.000 0.854 53 Q CB 0.735 29.348 28.738 -0.207 0.000 1.231 53 Q HN 0.672 nan 8.270 nan 0.000 0.462 54 I N 4.401 124.800 120.570 -0.284 0.000 2.312 54 I HA 0.216 4.383 4.170 -0.004 0.000 0.291 54 I C 0.111 176.074 176.117 -0.256 0.000 1.031 54 I CA -0.549 60.583 61.300 -0.279 0.000 1.293 54 I CB 0.893 38.767 38.000 -0.209 0.000 1.403 54 I HN 0.429 nan 8.210 nan 0.000 0.484 55 K N 6.710 126.884 120.400 -0.376 0.000 2.298 55 K HA 0.205 4.523 4.320 -0.004 0.000 0.280 55 K C 0.390 176.877 176.600 -0.189 0.000 1.032 55 K CA -0.272 55.798 56.287 -0.361 0.000 0.958 55 K CB 1.058 33.137 32.500 -0.702 0.000 0.978 55 K HN 0.468 nan 8.250 nan 0.000 0.472 56 K N 1.551 121.911 120.400 -0.066 0.000 2.374 56 K HA 0.020 4.338 4.320 -0.004 0.000 0.202 56 K C 0.206 176.851 176.600 0.075 0.000 1.040 56 K CA -0.132 56.163 56.287 0.013 0.000 1.085 56 K CB 0.282 32.775 32.500 -0.011 0.000 0.873 56 K HN 0.680 nan 8.250 nan 0.000 0.539 57 N N 1.253 120.016 118.700 0.105 0.000 2.424 57 N HA 0.090 4.828 4.740 -0.004 0.000 0.257 57 N C -0.245 175.375 175.510 0.184 0.000 1.250 57 N CA -0.204 52.920 53.050 0.123 0.000 0.946 57 N CB 0.735 39.286 38.487 0.107 0.000 1.175 57 N HN -0.147 nan 8.380 nan 0.000 0.477 58 A N 0.971 123.854 122.820 0.105 0.000 2.546 58 A HA 0.038 4.356 4.320 -0.004 0.000 0.243 58 A C 1.388 178.972 177.584 -0.001 0.000 1.063 58 A CA -0.448 51.625 52.037 0.060 0.000 0.757 58 A CB -0.451 18.572 19.000 0.037 0.000 0.991 58 A HN 0.860 nan 8.150 nan 0.000 0.503 59 I N 2.768 123.230 120.570 -0.179 0.000 2.756 59 I HA -0.144 4.023 4.170 -0.004 0.000 0.262 59 I C 1.488 177.496 176.117 -0.182 0.000 1.225 59 I CA 1.108 62.085 61.300 -0.538 0.000 1.472 59 I CB -0.093 37.421 38.000 -0.810 0.000 1.094 59 I HN 0.785 nan 8.210 nan 0.000 0.454 60 I N -2.729 117.796 120.570 -0.074 0.000 3.680 60 I HA 0.031 4.199 4.170 -0.004 0.000 0.306 60 I C 0.815 176.930 176.117 -0.002 0.000 1.260 60 I CA 0.230 61.523 61.300 -0.011 0.000 1.201 60 I CB -0.590 37.415 38.000 0.008 0.000 1.009 60 I HN 0.041 nan 8.210 nan 0.000 0.467 61 D N 1.798 122.193 120.400 -0.009 0.000 2.216 61 D HA -0.073 4.565 4.640 -0.004 0.000 0.208 61 D C 1.389 177.664 176.300 -0.042 0.000 0.960 61 D CA 1.002 54.999 54.000 -0.005 0.000 0.861 61 D CB 0.123 40.935 40.800 0.020 0.000 0.985 61 D HN 0.393 nan 8.370 nan 0.000 0.493 62 D N -1.228 119.127 120.400 -0.075 0.000 2.355 62 D HA 0.041 4.679 4.640 -0.004 0.000 0.206 62 D C -0.161 175.834 176.300 -0.509 0.000 1.010 62 D CA 0.371 54.223 54.000 -0.248 0.000 0.875 62 D CB 0.597 41.286 40.800 -0.184 0.000 0.966 62 D HN 0.228 nan 8.370 nan 0.000 0.512 63 Y N 0.173 120.440 120.300 -0.054 0.000 2.492 63 Y HA 0.256 4.803 4.550 -0.004 0.000 0.346 63 Y C 0.256 176.170 175.900 0.022 0.000 0.997 63 Y CA -1.217 56.877 58.100 -0.010 0.000 1.025 63 Y CB 1.821 40.239 38.460 -0.070 0.000 1.263 63 Y HN -0.440 nan 8.280 nan 0.000 0.454 64 K N 2.033 122.579 120.400 0.244 0.000 2.322 64 K HA 0.508 4.826 4.320 -0.004 0.000 0.283 64 K C -1.385 175.362 176.600 0.244 0.000 1.042 64 K CA -0.228 56.187 56.287 0.213 0.000 0.958 64 K CB 0.645 33.278 32.500 0.221 0.000 0.984 64 K HN 0.557 nan 8.250 nan 0.000 0.473 65 V N 5.156 125.159 119.914 0.148 0.000 2.275 65 V HA 0.063 4.181 4.120 -0.004 0.000 0.272 65 V C 0.416 176.568 176.094 0.097 0.000 1.028 65 V CA -0.753 61.604 62.300 0.095 0.000 0.810 65 V CB 0.810 32.644 31.823 0.018 0.000 1.043 65 V HN 0.999 nan 8.190 nan 0.000 0.453 66 T N 1.374 116.012 114.554 0.140 0.000 2.860 66 T HA 0.065 4.413 4.350 -0.004 0.000 0.299 66 T C 1.221 175.960 174.700 0.065 0.000 1.045 66 T CA 0.443 62.620 62.100 0.130 0.000 1.071 66 T CB 1.407 70.397 68.868 0.202 0.000 0.985 66 T HN 0.518 nan 8.240 nan 0.000 0.537 67 S N 0.596 116.332 115.700 0.059 0.000 2.593 67 S HA 0.073 4.540 4.470 -0.004 0.000 0.217 67 S C 0.696 175.315 174.600 0.032 0.000 0.966 67 S CA -0.342 57.880 58.200 0.038 0.000 0.914 67 S CB -0.552 62.672 63.200 0.040 0.000 0.776 67 S HN 0.774 nan 8.310 nan 0.000 0.523 68 Q N 1.832 121.657 119.800 0.041 0.000 2.274 68 Q HA 0.315 4.653 4.340 -0.004 0.000 0.256 68 Q C -1.172 174.838 176.000 0.016 0.000 0.927 68 Q CA -0.243 55.581 55.803 0.035 0.000 0.939 68 Q CB 1.408 30.179 28.738 0.055 0.000 1.201 68 Q HN 0.147 nan 8.270 nan 0.000 0.426 69 V N 6.604 126.525 119.914 0.012 0.000 2.498 69 V HA 0.066 4.184 4.120 -0.004 0.000 0.279 69 V C 1.270 177.365 176.094 0.002 0.000 1.048 69 V CA 0.053 62.354 62.300 0.002 0.000 0.967 69 V CB 1.236 33.062 31.823 0.005 0.000 0.988 69 V HN 0.878 nan 8.190 nan 0.000 0.473 70 L N 3.813 125.031 121.223 -0.008 0.000 2.307 70 L HA 0.410 4.748 4.340 -0.004 0.000 0.211 70 L C 1.064 177.935 176.870 0.001 0.000 1.099 70 L CA 0.975 55.811 54.840 -0.006 0.000 0.816 70 L CB 0.089 42.137 42.059 -0.019 0.000 0.952 70 L HN 0.835 nan 8.230 nan 0.000 0.455 71 G N -0.702 108.098 108.800 0.001 0.000 2.488 71 G HA2 0.535 4.493 3.960 -0.004 0.000 0.301 71 G HA3 0.535 4.493 3.960 -0.004 0.000 0.301 71 G C -2.207 172.695 174.900 0.003 0.000 1.339 71 G CA -0.566 44.537 45.100 0.005 0.000 0.803 71 G HN -0.165 nan 8.290 nan 0.000 0.482 72 L N -0.213 121.013 121.223 0.006 0.000 2.422 72 L HA 0.891 5.228 4.340 -0.004 0.000 0.264 72 L C 0.592 177.463 176.870 0.003 0.000 0.984 72 L CA -0.077 54.765 54.840 0.003 0.000 0.819 72 L CB 2.162 44.226 42.059 0.008 0.000 1.330 72 L HN 1.130 nan 8.230 nan 0.000 0.410 73 G N 1.014 109.809 108.800 -0.008 0.000 2.725 73 G HA2 0.698 4.655 3.960 -0.004 0.000 0.288 73 G HA3 0.698 4.655 3.960 -0.004 0.000 0.288 73 G C -1.088 173.780 174.900 -0.054 0.000 1.399 73 G CA -0.877 44.212 45.100 -0.018 0.000 0.859 73 G HN 0.422 nan 8.290 nan 0.000 0.479 74 I N 1.555 122.058 120.570 -0.112 0.000 2.683 74 I HA 0.029 4.196 4.170 -0.004 0.000 0.286 74 I C 1.098 177.115 176.117 -0.167 0.000 1.175 74 I CA 0.330 61.503 61.300 -0.211 0.000 1.429 74 I CB 0.308 37.994 38.000 -0.524 0.000 1.371 74 I HN 0.624 nan 8.210 nan 0.000 0.569 75 N N 2.739 121.361 118.700 -0.129 0.000 2.967 75 N HA -0.141 4.596 4.740 -0.004 0.000 0.218 75 N C 0.121 175.598 175.510 -0.055 0.000 0.870 75 N CA 1.395 54.391 53.050 -0.091 0.000 1.030 75 N CB -0.966 37.457 38.487 -0.108 0.000 1.027 75 N HN 0.909 nan 8.380 nan 0.000 0.603 76 G N 0.244 109.013 108.800 -0.050 0.000 2.746 76 G HA2 0.531 4.488 3.960 -0.004 0.000 0.297 76 G HA3 0.531 4.488 3.960 -0.004 0.000 0.297 76 G C -0.942 173.940 174.900 -0.030 0.000 1.426 76 G CA -0.733 44.344 45.100 -0.037 0.000 0.989 76 G HN 0.138 nan 8.290 nan 0.000 0.520 77 K N 0.569 120.951 120.400 -0.031 0.000 2.118 77 K HA 0.615 4.932 4.320 -0.004 0.000 0.267 77 K C -0.686 175.895 176.600 -0.031 0.000 0.991 77 K CA -0.809 55.463 56.287 -0.025 0.000 0.916 77 K CB 2.585 35.071 32.500 -0.023 0.000 1.041 77 K HN 0.142 nan 8.250 nan 0.000 0.455 78 V N 4.379 124.280 119.914 -0.022 0.000 2.318 78 V HA 0.200 4.317 4.120 -0.004 0.000 0.271 78 V C 0.163 176.237 176.094 -0.034 0.000 1.030 78 V CA -0.746 61.539 62.300 -0.026 0.000 0.844 78 V CB 0.254 32.070 31.823 -0.010 0.000 1.015 78 V HN 0.593 nan 8.190 nan 0.000 0.460 79 L N 3.588 124.781 121.223 -0.051 0.000 2.439 79 L HA 0.517 4.854 4.340 -0.004 0.000 0.259 79 L C 0.271 177.100 176.870 -0.068 0.000 1.129 79 L CA -0.447 54.364 54.840 -0.050 0.000 0.803 79 L CB 0.889 42.914 42.059 -0.056 0.000 1.161 79 L HN 0.599 nan 8.230 nan 0.000 0.462 80 Q N 2.301 122.059 119.800 -0.070 0.000 2.257 80 Q HA 0.574 4.911 4.340 -0.004 0.000 0.255 80 Q C -0.833 175.057 176.000 -0.184 0.000 0.920 80 Q CA -0.463 55.252 55.803 -0.146 0.000 0.927 80 Q CB 1.538 30.176 28.738 -0.167 0.000 1.229 80 Q HN 0.571 nan 8.270 nan 0.000 0.433 81 I N -0.647 119.771 120.570 -0.254 0.000 3.170 81 I HA 0.692 4.860 4.170 -0.004 0.000 0.312 81 I C -1.371 174.539 176.117 -0.344 0.000 1.085 81 I CA -1.252 59.956 61.300 -0.153 0.000 0.999 81 I CB 1.753 39.703 38.000 -0.084 0.000 1.233 81 I HN 0.498 nan 8.210 nan 0.000 0.467 82 F N 0.933 121.047 119.950 0.274 0.000 2.556 82 F HA 0.402 4.927 4.527 -0.004 0.000 0.314 82 F C 0.165 176.203 175.800 0.397 0.000 1.106 82 F CA -0.722 57.469 58.000 0.318 0.000 0.911 82 F CB 1.474 40.574 39.000 0.167 0.000 1.190 82 F HN 0.478 nan 8.300 nan 0.000 0.448 83 N N 2.588 121.624 118.700 0.561 0.000 2.483 83 N HA 0.027 4.764 4.740 -0.004 0.000 0.264 83 N C 0.705 176.262 175.510 0.079 0.000 1.197 83 N CA 0.351 53.458 53.050 0.094 0.000 0.927 83 N CB 1.000 39.579 38.487 0.154 0.000 1.065 83 N HN 0.708 nan 8.380 nan 0.000 0.461 84 K N 2.709 123.067 120.400 -0.072 0.000 2.366 84 K HA 0.026 4.343 4.320 -0.004 0.000 0.198 84 K C 1.426 178.017 176.600 -0.014 0.000 1.044 84 K CA 0.776 57.055 56.287 -0.014 0.000 0.973 84 K CB 0.441 32.915 32.500 -0.043 0.000 0.767 84 K HN 0.481 nan 8.250 nan 0.000 0.475 85 R N -0.549 119.930 120.500 -0.035 0.000 2.074 85 R HA -0.009 4.329 4.340 -0.004 0.000 0.218 85 R C 2.177 178.491 176.300 0.023 0.000 1.137 85 R CA 1.597 57.689 56.100 -0.013 0.000 0.998 85 R CB -0.172 30.109 30.300 -0.032 0.000 0.895 85 R HN 0.161 nan 8.270 nan 0.000 0.442 86 T N -2.266 112.319 114.554 0.052 0.000 3.081 86 T HA 0.026 4.373 4.350 -0.004 0.000 0.250 86 T C 0.880 175.648 174.700 0.113 0.000 1.100 86 T CA 0.165 62.316 62.100 0.085 0.000 1.038 86 T CB 0.401 69.340 68.868 0.119 0.000 0.962 86 T HN 0.105 nan 8.240 nan 0.000 0.516 87 Q N 0.559 120.438 119.800 0.132 0.000 2.406 87 Q HA -0.217 4.120 4.340 -0.004 0.000 0.236 87 Q C -0.006 176.155 176.000 0.268 0.000 0.799 87 Q CA 1.360 57.264 55.803 0.167 0.000 1.286 87 Q CB -2.048 26.739 28.738 0.083 0.000 1.615 87 Q HN 0.901 nan 8.270 nan 0.000 0.621 88 E N 0.315 120.682 120.200 0.279 0.000 2.371 88 E HA 0.294 4.642 4.350 -0.004 0.000 0.257 88 E C -0.528 176.217 176.600 0.242 0.000 1.134 88 E CA -0.470 56.062 56.400 0.219 0.000 0.919 88 E CB 0.696 30.496 29.700 0.166 0.000 1.025 88 E HN 0.193 nan 8.360 nan 0.000 0.438 89 K N 2.433 122.769 120.400 -0.107 0.000 2.182 89 K HA 0.378 4.695 4.320 -0.004 0.000 0.262 89 K C -1.522 174.746 176.600 -0.553 0.000 0.957 89 K CA -0.375 55.751 56.287 -0.270 0.000 0.842 89 K CB 0.580 32.950 32.500 -0.218 0.000 1.099 89 K HN 0.314 nan 8.250 nan 0.000 0.438 90 F N 0.854 120.673 119.950 -0.220 0.000 2.664 90 F HA 0.566 5.091 4.527 -0.004 0.000 0.317 90 F C -0.467 175.213 175.800 -0.200 0.000 1.108 90 F CA -0.979 56.930 58.000 -0.151 0.000 0.957 90 F CB 2.017 40.946 39.000 -0.118 0.000 1.365 90 F HN 0.509 nan 8.300 nan 0.000 0.475 91 A N 1.690 124.558 122.820 0.080 0.000 2.304 91 A HA 0.769 5.087 4.320 -0.004 0.000 0.323 91 A C -1.835 175.723 177.584 -0.043 0.000 1.195 91 A CA -0.534 51.497 52.037 -0.009 0.000 0.826 91 A CB 1.179 20.186 19.000 0.012 0.000 1.184 91 A HN 0.675 nan 8.150 nan 0.000 0.496 92 L N 1.943 123.116 121.223 -0.083 0.000 2.349 92 L HA 0.611 4.949 4.340 -0.004 0.000 0.278 92 L C -0.298 176.528 176.870 -0.074 0.000 0.996 92 L CA -0.249 54.522 54.840 -0.114 0.000 0.825 92 L CB 1.445 43.404 42.059 -0.167 0.000 1.243 92 L HN 0.677 nan 8.230 nan 0.000 0.412 93 K N 5.291 125.660 120.400 -0.051 0.000 2.159 93 K HA 0.548 4.866 4.320 -0.004 0.000 0.266 93 K C -1.043 175.523 176.600 -0.057 0.000 0.975 93 K CA -0.559 55.707 56.287 -0.035 0.000 0.865 93 K CB 1.223 33.727 32.500 0.007 0.000 1.087 93 K HN 0.739 nan 8.250 nan 0.000 0.446 94 M N 6.696 126.254 119.600 -0.070 0.000 2.131 94 M HA 0.258 4.736 4.480 -0.004 0.000 0.345 94 M C -1.015 175.250 176.300 -0.059 0.000 1.060 94 M CA -0.599 54.645 55.300 -0.092 0.000 1.011 94 M CB 0.523 33.030 32.600 -0.155 0.000 1.328 94 M HN 0.393 nan 8.290 nan 0.000 0.396 95 L N 3.000 124.201 121.223 -0.037 0.000 2.416 95 L HA 0.473 4.810 4.340 -0.004 0.000 0.262 95 L C 0.296 177.162 176.870 -0.008 0.000 1.093 95 L CA -1.063 53.764 54.840 -0.020 0.000 0.801 95 L CB 0.633 42.685 42.059 -0.011 0.000 1.191 95 L HN 0.497 nan 8.230 nan 0.000 0.459 96 Q N 0.556 120.359 119.800 0.004 0.000 2.331 96 Q HA 0.319 4.657 4.340 -0.004 0.000 0.267 96 Q C -1.162 174.848 176.000 0.016 0.000 1.006 96 Q CA -0.757 55.060 55.803 0.023 0.000 0.818 96 Q CB 1.996 30.754 28.738 0.034 0.000 1.276 96 Q HN 0.502 nan 8.270 nan 0.000 0.450 97 D N 2.341 122.753 120.400 0.019 0.000 2.472 97 D HA 0.266 4.903 4.640 -0.004 0.000 0.237 97 D C -0.232 176.072 176.300 0.008 0.000 1.141 97 D CA 0.627 54.633 54.000 0.011 0.000 0.875 97 D CB 0.507 41.314 40.800 0.012 0.000 1.192 97 D HN 0.854 nan 8.370 nan 0.000 0.450 98 C N 1.075 120.377 119.300 0.003 0.000 2.624 98 C HA 0.104 4.562 4.460 -0.004 0.000 0.303 98 C C -2.322 172.669 174.990 0.001 0.000 1.192 98 C CA -1.082 57.938 59.018 0.002 0.000 1.139 98 C CB -0.010 27.732 27.740 0.003 0.000 1.270 98 C HN 0.340 nan 8.230 nan 0.000 0.511 99 P HA -0.111 nan 4.420 nan 0.000 0.220 99 P C 1.512 178.815 177.300 0.006 0.000 1.144 99 P CA 1.711 64.813 63.100 0.004 0.000 0.800 99 P CB 0.134 31.837 31.700 0.004 0.000 0.772 100 K N -0.184 120.217 120.400 0.003 0.000 1.973 100 K HA -0.034 4.284 4.320 -0.004 0.000 0.210 100 K C 2.117 178.716 176.600 -0.002 0.000 1.045 100 K CA 1.715 58.001 56.287 -0.002 0.000 0.937 100 K CB -1.424 31.068 32.500 -0.013 0.000 0.721 100 K HN 0.013 nan 8.250 nan 0.000 0.438 101 A N 2.227 125.044 122.820 -0.005 0.000 1.869 101 A HA -0.240 4.078 4.320 -0.004 0.000 0.218 101 A C 2.159 179.748 177.584 0.007 0.000 1.203 101 A CA 1.940 53.976 52.037 -0.001 0.000 0.638 101 A CB -0.479 18.520 19.000 -0.002 0.000 0.831 101 A HN 0.180 nan 8.150 nan 0.000 0.450 102 R N -0.621 119.881 120.500 0.003 0.000 2.154 102 R HA -0.157 4.181 4.340 -0.004 0.000 0.248 102 R C 2.275 178.583 176.300 0.014 0.000 1.155 102 R CA 1.706 57.807 56.100 0.001 0.000 0.979 102 R CB -0.827 29.471 30.300 -0.003 0.000 0.869 102 R HN 0.734 nan 8.270 nan 0.000 0.452 103 R N 0.780 121.293 120.500 0.022 0.000 2.093 103 R HA -0.066 4.271 4.340 -0.004 0.000 0.224 103 R C 2.009 178.347 176.300 0.064 0.000 1.101 103 R CA 1.257 57.379 56.100 0.038 0.000 0.979 103 R CB -0.046 30.274 30.300 0.034 0.000 0.877 103 R HN 0.297 nan 8.270 nan 0.000 0.441 104 E N 0.130 120.368 120.200 0.064 0.000 2.031 104 E HA -0.160 4.187 4.350 -0.004 0.000 0.193 104 E C 1.916 178.592 176.600 0.127 0.000 0.994 104 E CA 1.613 58.079 56.400 0.109 0.000 0.800 104 E CB 0.041 29.790 29.700 0.082 0.000 0.752 104 E HN 0.156 nan 8.360 nan 0.000 0.447 105 V N 1.737 121.699 119.914 0.081 0.000 2.282 105 V HA -0.269 3.849 4.120 -0.004 0.000 0.249 105 V C 2.555 178.696 176.094 0.078 0.000 1.057 105 V CA 2.165 64.499 62.300 0.058 0.000 1.032 105 V CB -0.563 31.259 31.823 -0.001 0.000 0.645 105 V HN 0.356 nan 8.190 nan 0.000 0.447 106 E N 0.036 120.276 120.200 0.066 0.000 2.006 106 E HA -0.150 4.198 4.350 -0.004 0.000 0.192 106 E C 2.273 178.947 176.600 0.123 0.000 0.993 106 E CA 1.445 57.898 56.400 0.088 0.000 0.808 106 E CB -0.398 29.333 29.700 0.051 0.000 0.764 106 E HN 0.517 nan 8.360 nan 0.000 0.449 107 L N 0.187 121.468 121.223 0.098 0.000 2.051 107 L HA -0.260 4.078 4.340 -0.004 0.000 0.214 107 L C 2.771 179.629 176.870 -0.020 0.000 1.076 107 L CA 1.917 56.813 54.840 0.093 0.000 0.758 107 L CB -0.651 41.510 42.059 0.170 0.000 0.890 107 L HN 0.383 nan 8.230 nan 0.000 0.433 108 H N -1.189 117.711 119.070 -0.284 0.000 2.395 108 H HA -0.243 4.311 4.556 -0.004 0.000 0.299 108 H C 2.238 177.331 175.328 -0.391 0.000 1.070 108 H CA 1.175 56.730 56.048 -0.823 0.000 1.356 108 H CB -0.065 29.315 29.762 -0.637 0.000 1.401 108 H HN 0.481 nan 8.280 nan 0.000 0.524 109 W N 2.465 123.629 121.300 -0.226 0.000 2.338 109 W HA -0.213 4.445 4.660 -0.004 0.000 0.304 109 W C 1.793 178.245 176.519 -0.111 0.000 1.212 109 W CA 1.272 58.494 57.345 -0.205 0.000 1.264 109 W CB -0.142 29.234 29.460 -0.140 0.000 1.142 109 W HN 0.248 nan 8.180 nan 0.000 0.512 110 R N 0.174 120.601 120.500 -0.123 0.000 2.096 110 R HA -0.120 4.218 4.340 -0.004 0.000 0.235 110 R C 2.335 178.581 176.300 -0.090 0.000 1.127 110 R CA 1.607 57.623 56.100 -0.140 0.000 0.968 110 R CB -0.855 29.437 30.300 -0.014 0.000 0.861 110 R HN 0.145 nan 8.270 nan 0.000 0.440 111 A N 0.214 122.989 122.820 -0.075 0.000 2.208 111 A HA -0.025 4.292 4.320 -0.004 0.000 0.209 111 A C 1.992 179.621 177.584 0.074 0.000 1.161 111 A CA 0.726 52.832 52.037 0.115 0.000 0.782 111 A CB -0.129 18.940 19.000 0.115 0.000 0.816 111 A HN 0.240 nan 8.150 nan 0.000 0.477 112 S N -0.615 114.992 115.700 -0.155 0.000 2.447 112 S HA -0.215 4.253 4.470 -0.004 0.000 0.233 112 S C 2.016 176.484 174.600 -0.221 0.000 1.006 112 S CA 1.585 59.651 58.200 -0.222 0.000 0.957 112 S CB -0.316 62.583 63.200 -0.502 0.000 0.773 112 S HN 0.707 nan 8.310 nan 0.000 0.507 113 Q N 0.089 119.747 119.800 -0.236 0.000 2.084 113 Q HA -0.079 4.258 4.340 -0.004 0.000 0.202 113 Q C 1.035 176.879 176.000 -0.259 0.000 0.978 113 Q CA 1.145 56.803 55.803 -0.241 0.000 0.844 113 Q CB -0.277 28.334 28.738 -0.212 0.000 0.898 113 Q HN 0.645 nan 8.270 nan 0.000 0.426 114 C N 1.773 120.894 119.300 -0.298 0.000 2.523 114 C HA 0.008 4.466 4.460 -0.004 0.000 0.406 114 C C -1.231 173.682 174.990 -0.130 0.000 1.449 114 C CA -1.352 57.473 59.018 -0.322 0.000 1.588 114 C CB 0.380 28.055 27.740 -0.109 0.000 2.514 114 C HN 0.432 nan 8.230 nan 0.000 0.606 115 P HA -0.119 nan 4.420 nan 0.000 0.219 115 P C 0.927 178.091 177.300 -0.226 0.000 1.146 115 P CA 1.636 64.619 63.100 -0.194 0.000 0.808 115 P CB -0.123 31.424 31.700 -0.254 0.000 0.779 116 H N -2.018 117.049 119.070 -0.005 0.000 2.586 116 H HA 0.285 4.839 4.556 -0.004 0.000 0.273 116 H C 0.719 176.074 175.328 0.045 0.000 0.997 116 H CA -0.003 56.055 56.048 0.016 0.000 1.177 116 H CB 0.376 30.147 29.762 0.014 0.000 1.471 116 H HN 0.197 nan 8.280 nan 0.000 0.538 117 I N 1.090 121.759 120.570 0.164 0.000 2.404 117 I HA 0.063 4.231 4.170 -0.004 0.000 0.293 117 I C 0.275 176.494 176.117 0.170 0.000 0.992 117 I CA -0.821 60.602 61.300 0.205 0.000 1.149 117 I CB 2.955 41.131 38.000 0.294 0.000 1.315 117 I HN -0.227 nan 8.210 nan 0.000 0.446 118 V N 7.414 127.449 119.914 0.202 0.000 2.584 118 V HA -0.033 4.085 4.120 -0.004 0.000 0.303 118 V C 0.738 176.940 176.094 0.180 0.000 1.035 118 V CA 0.239 62.643 62.300 0.173 0.000 1.172 118 V CB 0.431 32.364 31.823 0.185 0.000 0.896 118 V HN 0.771 nan 8.190 nan 0.000 0.486 119 R N 6.432 126.986 120.500 0.090 0.000 2.401 119 R HA 0.298 4.635 4.340 -0.004 0.000 0.299 119 R C -0.296 176.023 176.300 0.032 0.000 1.064 119 R CA -0.412 55.706 56.100 0.031 0.000 1.000 119 R CB 0.347 30.664 30.300 0.029 0.000 0.973 119 R HN 0.774 nan 8.270 nan 0.000 0.438 120 I N 5.272 125.812 120.570 -0.050 0.000 2.441 120 I HA -0.011 4.157 4.170 -0.004 0.000 0.287 120 I C 1.107 177.283 176.117 0.100 0.000 1.049 120 I CA -0.384 60.911 61.300 -0.008 0.000 1.381 120 I CB 1.745 39.724 38.000 -0.035 0.000 1.409 120 I HN 0.587 nan 8.210 nan 0.000 0.523 121 V N 4.681 124.649 119.914 0.091 0.000 2.403 121 V HA 0.078 4.195 4.120 -0.004 0.000 0.239 121 V C 0.379 176.515 176.094 0.069 0.000 1.041 121 V CA 1.318 63.668 62.300 0.083 0.000 1.051 121 V CB -0.131 31.686 31.823 -0.010 0.000 0.704 121 V HN 0.745 nan 8.190 nan 0.000 0.472 122 D N -1.717 118.699 120.400 0.026 0.000 2.583 122 D HA 0.491 5.129 4.640 -0.004 0.000 0.248 122 D C -1.511 174.762 176.300 -0.045 0.000 1.209 122 D CA -0.118 53.861 54.000 -0.034 0.000 0.848 122 D CB 3.278 44.053 40.800 -0.042 0.000 1.431 122 D HN -0.066 nan 8.370 nan 0.000 0.436 123 V N 2.019 121.827 119.914 -0.177 0.000 2.444 123 V HA 0.355 4.473 4.120 -0.004 0.000 0.294 123 V C -1.040 174.938 176.094 -0.193 0.000 1.022 123 V CA -0.657 61.574 62.300 -0.116 0.000 0.850 123 V CB 1.092 32.817 31.823 -0.164 0.000 0.992 123 V HN 0.402 nan 8.190 nan 0.000 0.426 124 Y N 2.104 122.355 120.300 -0.082 0.000 2.342 124 Y HA 0.454 5.001 4.550 -0.004 0.000 0.334 124 Y C 0.516 176.385 175.900 -0.052 0.000 1.067 124 Y CA -0.588 57.477 58.100 -0.058 0.000 1.128 124 Y CB 1.595 40.033 38.460 -0.037 0.000 1.200 124 Y HN 0.612 nan 8.280 nan 0.000 0.464 125 E N 3.994 124.237 120.200 0.073 0.000 2.073 125 E HA 0.301 4.649 4.350 -0.004 0.000 0.269 125 E C -1.160 175.487 176.600 0.077 0.000 0.917 125 E CA -0.149 56.280 56.400 0.049 0.000 0.757 125 E CB 0.323 30.022 29.700 -0.001 0.000 1.111 125 E HN 0.832 nan 8.360 nan 0.000 0.410 126 N N 2.813 121.564 118.700 0.085 0.000 2.653 126 N HA 0.396 5.133 4.740 -0.004 0.000 0.294 126 N C -1.435 174.124 175.510 0.082 0.000 1.305 126 N CA -0.877 52.226 53.050 0.088 0.000 0.827 126 N CB 1.025 39.567 38.487 0.092 0.000 1.415 126 N HN 0.221 nan 8.380 nan 0.000 0.546 127 L N 2.199 123.473 121.223 0.086 0.000 2.283 127 L HA 0.273 4.611 4.340 -0.004 0.000 0.281 127 L C -1.215 175.730 176.870 0.125 0.000 1.033 127 L CA -0.401 54.486 54.840 0.079 0.000 0.848 127 L CB -0.397 41.688 42.059 0.043 0.000 1.226 127 L HN 0.482 nan 8.230 nan 0.000 0.429 128 Y N 4.462 124.763 120.300 0.002 0.000 2.477 128 Y HA 0.497 5.045 4.550 -0.004 0.000 0.349 128 Y C 0.925 176.825 175.900 -0.000 0.000 0.977 128 Y CA -0.832 57.268 58.100 -0.001 0.000 1.214 128 Y CB 0.505 38.963 38.460 -0.003 0.000 1.124 128 Y HN 0.754 nan 8.280 nan 0.000 0.521 129 A N 4.607 127.167 122.820 -0.434 0.000 2.312 129 A HA -0.032 4.286 4.320 -0.004 0.000 0.286 129 A C 1.745 179.227 177.584 -0.169 0.000 1.425 129 A CA 1.554 53.387 52.037 -0.340 0.000 0.748 129 A CB -1.922 16.777 19.000 -0.501 0.000 1.126 129 A HN 2.275 nan 8.150 nan 0.000 0.368 130 G N -0.611 108.139 108.800 -0.084 0.000 2.480 130 G HA2 -0.371 3.587 3.960 -0.004 0.000 0.246 130 G HA3 -0.371 3.587 3.960 -0.004 0.000 0.246 130 G C 0.409 175.297 174.900 -0.020 0.000 1.073 130 G CA 1.052 46.127 45.100 -0.043 0.000 0.643 130 G HN 1.376 nan 8.290 nan 0.000 0.525 131 R N 0.879 121.366 120.500 -0.021 0.000 2.357 131 R HA 0.526 4.864 4.340 -0.004 0.000 0.296 131 R C 0.244 176.573 176.300 0.049 0.000 1.052 131 R CA -0.341 55.767 56.100 0.012 0.000 0.988 131 R CB 1.119 31.427 30.300 0.014 0.000 1.025 131 R HN 0.297 nan 8.270 nan 0.000 0.469 132 K N 3.078 123.504 120.400 0.043 0.000 2.201 132 K HA 0.334 4.651 4.320 -0.004 0.000 0.278 132 K C -0.920 175.712 176.600 0.054 0.000 1.027 132 K CA -0.508 55.809 56.287 0.049 0.000 0.909 132 K CB 0.632 33.148 32.500 0.028 0.000 1.062 132 K HN 0.837 nan 8.250 nan 0.000 0.465 133 C N 2.413 121.750 119.300 0.063 0.000 3.086 133 C HA 0.552 5.009 4.460 -0.004 0.000 0.311 133 C C -0.643 174.366 174.990 0.031 0.000 1.260 133 C CA -1.413 57.633 59.018 0.046 0.000 1.426 133 C CB 0.011 27.787 27.740 0.059 0.000 1.826 133 C HN 0.728 nan 8.230 nan 0.000 0.474 134 L N 1.752 122.983 121.223 0.015 0.000 2.334 134 L HA 0.601 4.938 4.340 -0.004 0.000 0.277 134 L C -0.457 176.417 176.870 0.005 0.000 1.075 134 L CA -0.393 54.454 54.840 0.011 0.000 0.804 134 L CB 1.118 43.177 42.059 -0.001 0.000 1.174 134 L HN 0.623 nan 8.230 nan 0.000 0.438 135 L N 4.979 126.218 121.223 0.027 0.000 2.342 135 L HA 0.499 4.836 4.340 -0.004 0.000 0.276 135 L C -0.538 176.348 176.870 0.027 0.000 0.997 135 L CA -0.460 54.384 54.840 0.006 0.000 0.838 135 L CB 1.952 44.002 42.059 -0.014 0.000 1.224 135 L HN 0.500 nan 8.230 nan 0.000 0.416 136 I N 3.803 124.371 120.570 -0.004 0.000 2.325 136 I HA 0.237 4.405 4.170 -0.004 0.000 0.291 136 I C -0.021 176.076 176.117 -0.034 0.000 1.019 136 I CA -0.529 60.770 61.300 -0.002 0.000 1.302 136 I CB 1.704 39.717 38.000 0.023 0.000 1.401 136 I HN 0.223 nan 8.210 nan 0.000 0.485 137 V N 7.919 127.805 119.914 -0.047 0.000 2.383 137 V HA 0.434 4.552 4.120 -0.004 0.000 0.275 137 V C 0.240 176.319 176.094 -0.024 0.000 1.036 137 V CA -0.266 61.956 62.300 -0.130 0.000 0.889 137 V CB 1.177 32.811 31.823 -0.316 0.000 0.985 137 V HN 0.679 nan 8.190 nan 0.000 0.459 138 M N 3.418 123.049 119.600 0.052 0.000 2.716 138 M HA 0.503 4.981 4.480 -0.004 0.000 0.307 138 M C 0.209 176.666 176.300 0.263 0.000 1.223 138 M CA -0.726 54.654 55.300 0.133 0.000 0.871 138 M CB 1.998 34.668 32.600 0.117 0.000 1.739 138 M HN 0.771 nan 8.290 nan 0.000 0.475 139 E N -0.090 120.241 120.200 0.219 0.000 2.428 139 E HA 0.150 4.497 4.350 -0.004 0.000 0.257 139 E C -1.078 175.540 176.600 0.031 0.000 1.197 139 E CA -0.556 55.929 56.400 0.142 0.000 0.974 139 E CB 0.688 30.441 29.700 0.088 0.000 0.976 139 E HN 0.534 nan 8.360 nan 0.000 0.463 140 C N 1.161 120.411 119.300 -0.083 0.000 2.366 140 C HA 0.485 4.943 4.460 -0.004 0.000 0.345 140 C C -0.326 174.645 174.990 -0.032 0.000 1.209 140 C CA -0.519 58.453 59.018 -0.077 0.000 2.050 140 C CB -0.195 27.453 27.740 -0.153 0.000 2.359 140 C HN 0.559 nan 8.230 nan 0.000 0.527 141 L N 4.317 125.536 121.223 -0.006 0.000 2.388 141 L HA 0.355 4.693 4.340 -0.004 0.000 0.267 141 L C 0.246 177.134 176.870 0.030 0.000 0.995 141 L CA 0.025 54.879 54.840 0.024 0.000 0.864 141 L CB 1.091 43.170 42.059 0.033 0.000 1.216 141 L HN 0.704 nan 8.230 nan 0.000 0.430 142 D N 2.245 122.666 120.400 0.035 0.000 2.367 142 D HA 0.015 4.652 4.640 -0.004 0.000 0.207 142 D C 1.790 178.123 176.300 0.055 0.000 1.034 142 D CA 0.436 54.454 54.000 0.031 0.000 0.861 142 D CB 0.985 41.792 40.800 0.011 0.000 0.943 142 D HN 0.779 nan 8.370 nan 0.000 0.515 143 G N 0.808 109.671 108.800 0.105 0.000 2.625 143 G HA2 0.184 4.141 3.960 -0.004 0.000 0.214 143 G HA3 0.184 4.141 3.960 -0.004 0.000 0.214 143 G C 0.995 175.990 174.900 0.159 0.000 1.132 143 G CA 0.607 45.790 45.100 0.138 0.000 0.782 143 G HN 0.479 nan 8.290 nan 0.000 0.538 144 G N -0.354 108.516 108.800 0.117 0.000 2.828 144 G HA2 -0.181 3.776 3.960 -0.004 0.000 0.463 144 G HA3 -0.181 3.776 3.960 -0.004 0.000 0.463 144 G C -0.187 174.767 174.900 0.089 0.000 1.394 144 G CA -0.318 44.836 45.100 0.090 0.000 0.862 144 G HN 0.510 nan 8.290 nan 0.000 0.540 145 E N -0.523 119.706 120.200 0.047 0.000 2.442 145 E HA 0.212 4.559 4.350 -0.004 0.000 0.260 145 E C 1.645 178.255 176.600 0.016 0.000 1.148 145 E CA -0.141 56.254 56.400 -0.008 0.000 0.976 145 E CB 0.590 30.276 29.700 -0.023 0.000 0.967 145 E HN 0.610 nan 8.360 nan 0.000 0.454 146 L N 1.686 122.847 121.223 -0.104 0.000 1.990 146 L HA -0.220 4.117 4.340 -0.004 0.000 0.213 146 L C 1.715 178.707 176.870 0.203 0.000 1.072 146 L CA 1.847 56.663 54.840 -0.042 0.000 0.755 146 L CB -0.479 41.460 42.059 -0.199 0.000 0.889 146 L HN 0.668 nan 8.230 nan 0.000 0.432 147 F N -1.461 118.481 119.950 -0.014 0.000 2.234 147 F HA -0.138 4.386 4.527 -0.004 0.000 0.296 147 F C 2.426 178.217 175.800 -0.014 0.000 1.089 147 F CA 0.442 58.427 58.000 -0.025 0.000 1.343 147 F CB -0.212 38.787 39.000 -0.002 0.000 1.040 147 F HN 0.090 nan 8.300 nan 0.000 0.498 148 S N -0.030 115.792 115.700 0.204 0.000 2.356 148 S HA -0.157 4.311 4.470 -0.004 0.000 0.223 148 S C 1.725 176.377 174.600 0.087 0.000 1.032 148 S CA 0.819 59.090 58.200 0.119 0.000 1.005 148 S CB -0.343 62.913 63.200 0.092 0.000 0.867 148 S HN 0.162 nan 8.310 nan 0.000 0.449 149 R N 0.851 121.418 120.500 0.111 0.000 2.386 149 R HA 0.258 4.596 4.340 -0.004 0.000 0.216 149 R C 0.808 177.117 176.300 0.014 0.000 1.119 149 R CA 0.221 56.365 56.100 0.073 0.000 1.158 149 R CB -0.538 29.847 30.300 0.141 0.000 1.057 149 R HN 0.451 nan 8.270 nan 0.000 0.489 150 I N -1.282 119.285 120.570 -0.005 0.000 4.526 150 I HA -0.005 4.163 4.170 -0.004 0.000 0.330 150 I C 0.990 177.058 176.117 -0.082 0.000 1.323 150 I CA 0.149 61.374 61.300 -0.125 0.000 1.218 150 I CB 0.613 38.465 38.000 -0.248 0.000 1.233 150 I HN 0.020 nan 8.210 nan 0.000 0.430 151 Q N 2.592 122.378 119.800 -0.024 0.000 2.399 151 Q HA 0.104 4.442 4.340 -0.004 0.000 0.307 151 Q C -1.403 174.595 176.000 -0.003 0.000 0.933 151 Q CA 0.042 55.838 55.803 -0.011 0.000 0.995 151 Q CB -0.249 28.500 28.738 0.018 0.000 1.191 151 Q HN 0.489 nan 8.270 nan 0.000 0.426 152 D N -1.089 119.305 120.400 -0.010 0.000 2.301 152 D HA 0.336 4.974 4.640 -0.004 0.000 0.187 152 D C -0.965 175.332 176.300 -0.006 0.000 1.264 152 D CA -0.570 53.427 54.000 -0.005 0.000 0.849 152 D CB 0.605 41.404 40.800 -0.002 0.000 1.828 152 D HN 0.111 nan 8.370 nan 0.000 0.526 158 F N 2.267 122.201 119.950 -0.026 0.000 2.543 158 F HA 0.495 5.020 4.527 -0.004 0.000 0.375 158 F C 1.045 176.828 175.800 -0.028 0.000 1.075 158 F CA 1.037 59.022 58.000 -0.024 0.000 1.225 158 F CB 0.692 39.676 39.000 -0.027 0.000 1.099 158 F HN 0.845 nan 8.300 nan 0.000 0.561 159 T N 1.488 115.749 114.554 -0.487 0.000 2.942 159 T HA 0.292 4.639 4.350 -0.004 0.000 0.289 159 T C 0.919 175.256 174.700 -0.605 0.000 1.044 159 T CA -0.337 61.503 62.100 -0.433 0.000 1.023 159 T CB 1.547 70.289 68.868 -0.209 0.000 1.123 159 T HN 0.755 nan 8.240 nan 0.000 0.512 160 E N 1.090 121.089 120.200 -0.336 0.000 2.035 160 E HA -0.306 4.042 4.350 -0.004 0.000 0.204 160 E C 2.184 178.678 176.600 -0.177 0.000 1.025 160 E CA 1.715 58.016 56.400 -0.164 0.000 0.835 160 E CB -0.194 29.520 29.700 0.023 0.000 0.764 160 E HN 0.695 nan 8.360 nan 0.000 0.457 161 R N 0.355 120.752 120.500 -0.172 0.000 2.185 161 R HA -0.236 4.101 4.340 -0.004 0.000 0.247 161 R C 1.855 178.012 176.300 -0.238 0.000 1.159 161 R CA 2.101 58.066 56.100 -0.224 0.000 0.988 161 R CB -0.164 30.042 30.300 -0.157 0.000 0.871 161 R HN 0.379 nan 8.270 nan 0.000 0.458 162 E N -0.720 119.333 120.200 -0.246 0.000 2.216 162 E HA -0.064 4.284 4.350 -0.004 0.000 0.192 162 E C 1.742 178.352 176.600 0.018 0.000 0.988 162 E CA 0.809 57.143 56.400 -0.109 0.000 0.834 162 E CB 0.113 29.783 29.700 -0.051 0.000 0.772 162 E HN 0.470 nan 8.360 nan 0.000 0.479 163 A N 0.618 123.313 122.820 -0.209 0.000 2.021 163 A HA -0.047 4.270 4.320 -0.004 0.000 0.216 163 A C 2.161 179.790 177.584 0.076 0.000 1.163 163 A CA 1.015 53.172 52.037 0.200 0.000 0.676 163 A CB -0.162 18.909 19.000 0.117 0.000 0.818 163 A HN 0.171 nan 8.150 nan 0.000 0.453 164 S N 0.532 116.038 115.700 -0.323 0.000 2.357 164 S HA -0.190 4.278 4.470 -0.004 0.000 0.221 164 S C 2.023 176.394 174.600 -0.381 0.000 1.031 164 S CA 1.504 59.185 58.200 -0.864 0.000 0.982 164 S CB -0.439 61.809 63.200 -1.587 0.000 0.853 164 S HN 0.770 nan 8.310 nan 0.000 0.458 165 E N 0.544 120.604 120.200 -0.234 0.000 2.110 165 E HA -0.135 4.213 4.350 -0.004 0.000 0.193 165 E C 2.079 178.681 176.600 0.002 0.000 0.988 165 E CA 1.322 57.662 56.400 -0.100 0.000 0.804 165 E CB -0.511 29.158 29.700 -0.052 0.000 0.745 165 E HN 0.580 nan 8.360 nan 0.000 0.458 166 I N 0.423 121.041 120.570 0.081 0.000 2.286 166 I HA -0.192 3.976 4.170 -0.004 0.000 0.245 166 I C 2.446 178.625 176.117 0.103 0.000 1.104 166 I CA 0.788 62.169 61.300 0.136 0.000 1.397 166 I CB -0.161 37.986 38.000 0.245 0.000 1.072 166 I HN 0.180 nan 8.210 nan 0.000 0.417 167 M N 0.294 119.977 119.600 0.137 0.000 2.374 167 M HA -0.173 4.305 4.480 -0.004 0.000 0.264 167 M C 2.177 178.590 176.300 0.188 0.000 1.067 167 M CA 1.445 56.871 55.300 0.209 0.000 1.103 167 M CB -0.992 31.822 32.600 0.356 0.000 1.402 167 M HN 0.171 nan 8.290 nan 0.000 0.444 168 K N 0.386 120.825 120.400 0.065 0.000 2.062 168 K HA -0.111 4.207 4.320 -0.004 0.000 0.205 168 K C 2.084 178.674 176.600 -0.017 0.000 1.051 168 K CA 1.739 58.050 56.287 0.041 0.000 0.941 168 K CB 0.119 32.599 32.500 -0.034 0.000 0.719 168 K HN 0.330 nan 8.250 nan 0.000 0.440 169 S N 0.999 116.637 115.700 -0.104 0.000 2.368 169 S HA -0.121 4.347 4.470 -0.004 0.000 0.224 169 S C 2.011 176.338 174.600 -0.455 0.000 1.029 169 S CA 1.165 59.125 58.200 -0.400 0.000 0.988 169 S CB -0.649 62.370 63.200 -0.302 0.000 0.838 169 S HN 0.343 nan 8.310 nan 0.000 0.462 170 I N 2.254 122.707 120.570 -0.195 0.000 2.361 170 I HA -0.065 4.102 4.170 -0.004 0.000 0.251 170 I C 2.790 178.837 176.117 -0.118 0.000 1.133 170 I CA 1.184 62.394 61.300 -0.150 0.000 1.413 170 I CB -1.172 36.773 38.000 -0.091 0.000 1.073 170 I HN 0.488 nan 8.210 nan 0.000 0.424 171 G N 0.659 109.451 108.800 -0.014 0.000 2.421 171 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.217 171 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.217 171 G C 1.521 176.435 174.900 0.024 0.000 1.143 171 G CA 0.217 45.356 45.100 0.065 0.000 0.784 171 G HN 0.430 nan 8.290 nan 0.000 0.541 172 E N 0.725 120.912 120.200 -0.022 0.000 2.107 172 E HA 0.004 4.352 4.350 -0.004 0.000 0.191 172 E C 2.936 179.574 176.600 0.062 0.000 0.982 172 E CA 0.631 57.045 56.400 0.024 0.000 0.809 172 E CB -0.159 29.546 29.700 0.008 0.000 0.756 172 E HN 0.384 nan 8.360 nan 0.000 0.459 173 A N 1.841 124.664 122.820 0.005 0.000 1.883 173 A HA -0.187 4.131 4.320 -0.004 0.000 0.217 173 A C 2.158 179.752 177.584 0.016 0.000 1.186 173 A CA 1.219 53.302 52.037 0.077 0.000 0.624 173 A CB -0.414 18.603 19.000 0.029 0.000 0.822 173 A HN 0.113 nan 8.150 nan 0.000 0.444 174 I N -0.036 120.467 120.570 -0.112 0.000 2.546 174 I HA -0.175 3.993 4.170 -0.004 0.000 0.255 174 I C 2.547 178.443 176.117 -0.369 0.000 1.163 174 I CA 1.668 62.791 61.300 -0.295 0.000 1.457 174 I CB -1.205 36.585 38.000 -0.350 0.000 1.092 174 I HN 0.634 nan 8.210 nan 0.000 0.434 175 Q N -0.164 119.564 119.800 -0.121 0.000 2.187 175 Q HA -0.232 4.105 4.340 -0.004 0.000 0.199 175 Q C 2.358 178.392 176.000 0.057 0.000 0.957 175 Q CA 1.062 56.851 55.803 -0.023 0.000 0.857 175 Q CB -0.178 28.608 28.738 0.080 0.000 0.929 175 Q HN 0.435 nan 8.270 nan 0.000 0.453 176 Y N 1.191 121.480 120.300 -0.019 0.000 2.163 176 Y HA -0.192 4.356 4.550 -0.004 0.000 0.288 176 Y C 1.760 177.673 175.900 0.022 0.000 1.136 176 Y CA 1.448 59.556 58.100 0.014 0.000 1.147 176 Y CB -0.370 38.110 38.460 0.033 0.000 0.987 176 Y HN 0.092 nan 8.280 nan 0.000 0.509 177 L N -0.705 120.439 121.223 -0.133 0.000 1.989 177 L HA -0.324 4.013 4.340 -0.004 0.000 0.211 177 L C 2.443 179.293 176.870 -0.033 0.000 1.071 177 L CA 2.144 56.906 54.840 -0.130 0.000 0.749 177 L CB -0.899 41.161 42.059 0.002 0.000 0.890 177 L HN 0.355 nan 8.230 nan 0.000 0.431 178 H N -1.164 117.877 119.070 -0.047 0.000 2.489 178 H HA -0.106 4.447 4.556 -0.004 0.000 0.293 178 H C 2.425 177.721 175.328 -0.053 0.000 1.066 178 H CA 0.909 56.938 56.048 -0.033 0.000 1.305 178 H CB 0.117 29.879 29.762 -0.000 0.000 1.386 178 H HN 0.437 nan 8.280 nan 0.000 0.551 179 S N 1.185 116.901 115.700 0.027 0.000 2.489 179 S HA -0.056 4.412 4.470 -0.004 0.000 0.228 179 S C 1.683 176.228 174.600 -0.091 0.000 0.995 179 S CA 0.527 58.719 58.200 -0.014 0.000 0.934 179 S CB -0.410 62.795 63.200 0.007 0.000 0.771 179 S HN 0.593 nan 8.310 nan 0.000 0.522 180 I N -1.627 118.833 120.570 -0.184 0.000 3.889 180 I HA 0.434 4.602 4.170 -0.004 0.000 0.332 180 I C -0.274 175.795 176.117 -0.080 0.000 1.493 180 I CA -0.510 60.688 61.300 -0.169 0.000 1.158 180 I CB -1.155 36.669 38.000 -0.293 0.000 1.117 180 I HN 0.137 nan 8.210 nan 0.000 0.411 181 N N 1.519 120.200 118.700 -0.031 0.000 2.776 181 N HA -0.123 4.614 4.740 -0.004 0.000 0.249 181 N C -0.399 175.121 175.510 0.017 0.000 1.111 181 N CA 0.264 53.310 53.050 -0.007 0.000 0.711 181 N CB -0.975 37.500 38.487 -0.021 0.000 1.065 181 N HN 0.495 nan 8.380 nan 0.000 0.556 182 I N 0.749 121.352 120.570 0.055 0.000 2.404 182 I HA 0.591 4.759 4.170 -0.004 0.000 0.293 182 I C 0.270 176.495 176.117 0.180 0.000 0.992 182 I CA -0.709 60.652 61.300 0.102 0.000 1.149 182 I CB 1.724 39.802 38.000 0.130 0.000 1.315 182 I HN 0.049 nan 8.210 nan 0.000 0.446 183 A N 4.723 127.619 122.820 0.126 0.000 2.318 183 A HA 0.327 4.645 4.320 -0.004 0.000 0.324 183 A C 0.467 178.122 177.584 0.117 0.000 1.170 183 A CA -0.465 51.666 52.037 0.155 0.000 0.810 183 A CB 0.654 19.677 19.000 0.037 0.000 1.198 183 A HN 0.881 nan 8.150 nan 0.000 0.484 184 H N 2.230 121.304 119.070 0.006 0.000 2.343 184 H HA -0.021 4.533 4.556 -0.004 0.000 0.303 184 H C 0.642 175.923 175.328 -0.078 0.000 1.068 184 H CA 1.961 57.919 56.048 -0.151 0.000 1.359 184 H CB 0.093 29.704 29.762 -0.251 0.000 1.402 184 H HN 0.910 nan 8.280 nan 0.000 0.515 185 R N -0.338 120.285 120.500 0.205 0.000 3.994 185 R HA -0.202 4.135 4.340 -0.004 0.000 0.403 185 R C -0.588 175.786 176.300 0.124 0.000 1.126 185 R CA 1.200 57.363 56.100 0.105 0.000 1.143 185 R CB -1.794 28.524 30.300 0.031 0.000 1.695 185 R HN 0.359 nan 8.270 nan 0.000 0.555 186 D N 0.030 120.647 120.400 0.362 0.000 3.100 186 D HA 0.167 4.804 4.640 -0.004 0.000 0.350 186 D C -0.941 175.452 176.300 0.154 0.000 1.310 186 D CA -0.171 53.984 54.000 0.259 0.000 0.741 186 D CB 0.880 41.906 40.800 0.377 0.000 1.248 186 D HN -0.011 nan 8.370 nan 0.000 0.527 187 V N 2.894 122.753 119.914 -0.091 0.000 2.352 187 V HA 0.290 4.408 4.120 -0.004 0.000 0.253 187 V C 0.324 176.332 176.094 -0.143 0.000 1.083 187 V CA 0.029 62.142 62.300 -0.312 0.000 0.993 187 V CB -0.034 31.588 31.823 -0.335 0.000 1.111 187 V HN 0.199 nan 8.190 nan 0.000 0.490 188 K N 5.595 125.919 120.400 -0.126 0.000 2.400 188 K HA 0.653 4.971 4.320 -0.004 0.000 0.246 188 K C -2.282 174.206 176.600 -0.187 0.000 0.995 188 K CA -2.080 54.143 56.287 -0.106 0.000 0.840 188 K CB 1.428 33.903 32.500 -0.042 0.000 1.293 188 K HN 0.038 nan 8.250 nan 0.000 0.445 189 P HA -0.210 nan 4.420 nan 0.000 0.218 189 P C 0.111 177.223 177.300 -0.312 0.000 1.146 189 P CA 1.474 64.286 63.100 -0.480 0.000 0.813 189 P CB 0.145 31.258 31.700 -0.978 0.000 0.778 190 E N -0.563 119.527 120.200 -0.184 0.000 2.347 190 E HA -0.067 4.281 4.350 -0.004 0.000 0.196 190 E C 1.173 177.725 176.600 -0.080 0.000 1.008 190 E CA 0.512 56.850 56.400 -0.103 0.000 0.852 190 E CB -0.824 28.849 29.700 -0.045 0.000 0.783 190 E HN 0.233 nan 8.360 nan 0.000 0.505 191 N N 0.212 118.856 118.700 -0.094 0.000 2.362 191 N HA 0.127 4.865 4.740 -0.004 0.000 0.204 191 N C -0.890 174.553 175.510 -0.111 0.000 1.166 191 N CA 0.246 53.253 53.050 -0.071 0.000 0.831 191 N CB 0.306 38.757 38.487 -0.061 0.000 1.008 191 N HN 0.111 nan 8.380 nan 0.000 0.472 192 L N 1.096 122.230 121.223 -0.149 0.000 2.377 192 L HA 0.454 4.791 4.340 -0.004 0.000 0.270 192 L C -0.783 175.977 176.870 -0.184 0.000 0.991 192 L CA -0.324 54.407 54.840 -0.182 0.000 0.851 192 L CB 1.488 43.403 42.059 -0.240 0.000 1.218 192 L HN -0.218 nan 8.230 nan 0.000 0.420 193 L N 2.079 123.216 121.223 -0.142 0.000 2.334 193 L HA 0.535 4.873 4.340 -0.004 0.000 0.273 193 L C -0.836 175.954 176.870 -0.134 0.000 1.013 193 L CA -0.948 53.835 54.840 -0.094 0.000 0.816 193 L CB 1.931 43.980 42.059 -0.018 0.000 1.278 193 L HN 0.322 nan 8.230 nan 0.000 0.431 194 Y N 0.243 120.547 120.300 0.008 0.000 2.299 194 Y HA 0.079 4.627 4.550 -0.003 0.000 0.326 194 Y C 1.701 177.605 175.900 0.007 0.000 1.164 194 Y CA -0.036 58.072 58.100 0.013 0.000 1.234 194 Y CB 1.660 40.125 38.460 0.009 0.000 1.219 194 Y HN 0.765 nan 8.280 nan 0.000 0.497 195 T N -1.222 113.451 114.554 0.199 0.000 2.545 195 T HA -0.103 4.245 4.350 -0.004 0.000 0.261 195 T C 0.854 175.600 174.700 0.076 0.000 1.097 195 T CA 1.424 63.584 62.100 0.100 0.000 1.189 195 T CB -0.716 68.196 68.868 0.073 0.000 0.863 195 T HN 0.572 nan 8.240 nan 0.000 0.405 196 S N 0.293 116.033 115.700 0.067 0.000 2.776 196 S HA 0.558 5.026 4.470 -0.004 0.000 0.306 196 S C 0.164 174.764 174.600 0.000 0.000 1.114 196 S CA -1.162 57.051 58.200 0.023 0.000 0.973 196 S CB 1.630 64.831 63.200 0.001 0.000 1.250 196 S HN 0.419 nan 8.310 nan 0.000 0.549 197 K N -0.313 120.074 120.400 -0.023 0.000 2.397 197 K HA 0.240 4.558 4.320 -0.004 0.000 0.202 197 K C 0.537 177.094 176.600 -0.071 0.000 1.022 197 K CA -0.227 56.027 56.287 -0.055 0.000 1.141 197 K CB 0.236 32.717 32.500 -0.031 0.000 0.857 197 K HN 0.415 nan 8.250 nan 0.000 0.514 198 R N 1.450 121.914 120.500 -0.060 0.000 2.679 198 R HA 0.058 4.396 4.340 -0.004 0.000 0.269 198 R C -1.825 174.421 176.300 -0.090 0.000 1.076 198 R CA -1.335 54.731 56.100 -0.057 0.000 1.160 198 R CB 0.445 30.725 30.300 -0.034 0.000 1.054 198 R HN -0.168 nan 8.270 nan 0.000 0.507 199 P HA 0.047 nan 4.420 nan 0.000 0.237 199 P C -0.810 176.453 177.300 -0.062 0.000 1.178 199 P CA 0.900 63.951 63.100 -0.082 0.000 0.766 199 P CB 0.269 31.939 31.700 -0.050 0.000 0.876 200 N N -0.891 117.784 118.700 -0.041 0.000 2.282 200 N HA 0.273 5.011 4.740 -0.004 0.000 0.240 200 N C -0.071 175.441 175.510 0.004 0.000 1.182 200 N CA -0.246 52.797 53.050 -0.011 0.000 0.874 200 N CB 0.215 38.698 38.487 -0.007 0.000 1.126 200 N HN -0.028 nan 8.380 nan 0.000 0.516 201 A N 0.681 123.493 122.820 -0.012 0.000 2.363 201 A HA 0.416 4.733 4.320 -0.004 0.000 0.270 201 A C 0.273 177.963 177.584 0.177 0.000 1.121 201 A CA -0.454 51.609 52.037 0.044 0.000 0.800 201 A CB 0.228 19.229 19.000 0.002 0.000 1.052 201 A HN 0.247 nan 8.150 nan 0.000 0.493 202 I N 1.567 122.250 120.570 0.189 0.000 2.638 202 I HA 0.084 4.252 4.170 -0.004 0.000 0.286 202 I C -0.131 176.164 176.117 0.296 0.000 1.088 202 I CA -0.378 61.048 61.300 0.211 0.000 1.397 202 I CB 1.207 39.234 38.000 0.046 0.000 1.414 202 I HN 0.552 nan 8.210 nan 0.000 0.566 203 L N 7.371 128.718 121.223 0.207 0.000 2.276 203 L HA 0.359 4.697 4.340 -0.004 0.000 0.286 203 L C -0.555 176.339 176.870 0.040 0.000 1.061 203 L CA 0.159 54.913 54.840 -0.144 0.000 0.807 203 L CB 0.200 42.094 42.059 -0.275 0.000 1.177 203 L HN 0.439 nan 8.230 nan 0.000 0.429 204 K N 4.942 125.308 120.400 -0.056 0.000 2.422 204 K HA 0.452 4.769 4.320 -0.004 0.000 0.251 204 K C -1.574 175.023 176.600 -0.006 0.000 0.933 204 K CA -1.086 55.219 56.287 0.031 0.000 0.798 204 K CB 2.599 35.126 32.500 0.046 0.000 1.238 204 K HN 0.405 nan 8.250 nan 0.000 0.428 205 L N 2.599 123.846 121.223 0.039 0.000 2.265 205 L HA 0.277 4.614 4.340 -0.004 0.000 0.288 205 L C 0.023 176.946 176.870 0.089 0.000 1.058 205 L CA 0.340 55.181 54.840 0.002 0.000 0.809 205 L CB 1.069 43.107 42.059 -0.034 0.000 1.179 205 L HN 0.780 nan 8.230 nan 0.000 0.429 206 T N 1.005 115.594 114.554 0.058 0.000 2.936 206 T HA 0.500 4.848 4.350 -0.004 0.000 0.282 206 T C -0.404 174.369 174.700 0.123 0.000 1.003 206 T CA -0.529 61.636 62.100 0.109 0.000 1.005 206 T CB 1.046 69.956 68.868 0.070 0.000 1.097 206 T HN 0.779 nan 8.240 nan 0.000 0.532 207 D N 0.176 120.634 120.400 0.097 0.000 4.736 207 D HA -0.159 4.478 4.640 -0.004 0.000 0.234 207 D C -0.936 175.228 176.300 -0.227 0.000 1.210 207 D CA 0.151 54.162 54.000 0.017 0.000 1.126 207 D CB -0.828 39.980 40.800 0.013 0.000 0.669 207 D HN 0.551 nan 8.370 nan 0.000 0.319 208 F N 1.579 121.339 119.950 -0.315 0.000 2.668 208 F HA 0.324 4.848 4.527 -0.004 0.000 0.297 208 F C 2.117 177.772 175.800 -0.242 0.000 1.124 208 F CA 0.259 58.050 58.000 -0.348 0.000 1.353 208 F CB 0.579 39.422 39.000 -0.261 0.000 0.992 208 F HN 0.397 nan 8.300 nan 0.000 0.524 209 G N -0.124 108.573 108.800 -0.170 0.000 2.440 209 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.218 209 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.218 209 G C 1.290 175.990 174.900 -0.332 0.000 1.154 209 G CA 0.818 45.757 45.100 -0.268 0.000 0.767 209 G HN 0.288 nan 8.290 nan 0.000 0.552 210 F N 1.574 121.437 119.950 -0.145 0.000 2.727 210 F HA 0.562 5.086 4.527 -0.004 0.000 0.302 210 F C 1.727 177.438 175.800 -0.148 0.000 1.097 210 F CA -0.905 57.024 58.000 -0.119 0.000 1.330 210 F CB -0.078 38.864 39.000 -0.097 0.000 1.084 210 F HN 0.156 nan 8.300 nan 0.000 0.578 211 A N 1.328 124.092 122.820 -0.093 0.000 2.498 211 A HA 0.344 4.661 4.320 -0.004 0.000 0.239 211 A C 0.379 177.983 177.584 0.035 0.000 1.068 211 A CA 0.025 52.001 52.037 -0.102 0.000 0.766 211 A CB 0.165 19.067 19.000 -0.162 0.000 1.003 211 A HN 0.301 nan 8.150 nan 0.000 0.497 212 K N 1.395 121.822 120.400 0.044 0.000 2.477 212 K HA 0.401 4.719 4.320 -0.004 0.000 0.255 212 K C -0.746 175.880 176.600 0.044 0.000 0.952 212 K CA -0.526 55.789 56.287 0.047 0.000 0.826 212 K CB 1.688 34.208 32.500 0.032 0.000 1.331 212 K HN 0.819 nan 8.250 nan 0.000 0.437 213 E N 0.551 120.770 120.200 0.033 0.000 2.313 213 E HA 0.104 4.451 4.350 -0.004 0.000 0.272 213 E C -0.229 176.368 176.600 -0.004 0.000 1.038 213 E CA -0.299 56.114 56.400 0.021 0.000 0.863 213 E CB 1.073 30.786 29.700 0.020 0.000 1.060 213 E HN 0.660 nan 8.360 nan 0.000 0.402 214 T N -0.275 114.269 114.554 -0.017 0.000 3.248 214 T HA 0.230 4.577 4.350 -0.004 0.000 0.271 214 T C -0.144 174.527 174.700 -0.048 0.000 1.005 214 T CA -0.113 61.962 62.100 -0.043 0.000 0.902 214 T CB -0.142 68.691 68.868 -0.059 0.000 1.102 214 T HN 0.454 nan 8.240 nan 0.000 0.548 228 Y N -1.231 118.991 120.300 -0.129 0.000 2.589 228 Y HA 0.313 4.861 4.550 -0.004 0.000 0.271 228 Y C 1.892 177.759 175.900 -0.055 0.000 1.107 228 Y CA 0.113 58.189 58.100 -0.039 0.000 1.273 228 Y CB -0.544 37.956 38.460 0.067 0.000 1.266 228 Y HN 0.281 nan 8.280 nan 0.000 0.504 229 Y N 0.511 120.544 120.300 -0.445 0.000 2.470 229 Y HA 0.476 5.023 4.550 -0.004 0.000 0.284 229 Y C 0.388 176.191 175.900 -0.162 0.000 1.188 229 Y CA -1.416 56.528 58.100 -0.259 0.000 1.269 229 Y CB -0.750 37.481 38.460 -0.381 0.000 1.094 229 Y HN -0.030 nan 8.280 nan 0.000 0.518 230 V N 2.145 121.613 119.914 -0.744 0.000 2.843 230 V HA 0.583 4.701 4.120 -0.004 0.000 0.305 230 V C 0.429 176.415 176.094 -0.181 0.000 1.065 230 V CA -0.265 61.763 62.300 -0.453 0.000 1.116 230 V CB 0.476 32.078 31.823 -0.369 0.000 0.968 230 V HN 0.557 nan 8.190 nan 0.000 0.487 231 A N 7.106 129.861 122.820 -0.108 0.000 2.295 231 A HA 0.764 5.082 4.320 -0.004 0.000 0.318 231 A C -1.495 176.066 177.584 -0.037 0.000 1.134 231 A CA -1.318 50.693 52.037 -0.043 0.000 0.827 231 A CB 0.988 19.978 19.000 -0.016 0.000 1.136 231 A HN 0.772 nan 8.150 nan 0.000 0.493 232 P HA -0.088 nan 4.420 nan 0.000 0.226 232 P C 0.485 177.773 177.300 -0.020 0.000 1.153 232 P CA 1.025 64.116 63.100 -0.015 0.000 0.777 232 P CB 0.303 32.005 31.700 0.002 0.000 0.794 233 E N 0.454 120.644 120.200 -0.016 0.000 2.012 233 E HA -0.134 4.213 4.350 -0.004 0.000 0.197 233 E C 2.205 178.786 176.600 -0.032 0.000 1.007 233 E CA 1.388 57.775 56.400 -0.021 0.000 0.816 233 E CB -1.515 28.179 29.700 -0.011 0.000 0.762 233 E HN -0.012 nan 8.360 nan 0.000 0.451 234 V N 1.200 121.094 119.914 -0.034 0.000 2.282 234 V HA -0.235 3.883 4.120 -0.004 0.000 0.249 234 V C 1.641 177.710 176.094 -0.042 0.000 1.057 234 V CA 1.411 63.687 62.300 -0.040 0.000 1.032 234 V CB -0.772 31.019 31.823 -0.052 0.000 0.645 234 V HN 0.268 nan 8.190 nan 0.000 0.447 235 L N 1.759 122.955 121.223 -0.045 0.000 2.697 235 L HA 0.398 4.736 4.340 -0.004 0.000 0.239 235 L C 0.836 177.685 176.870 -0.036 0.000 1.430 235 L CA 0.423 55.239 54.840 -0.040 0.000 1.193 235 L CB -1.512 40.523 42.059 -0.039 0.000 1.516 235 L HN 0.509 nan 8.230 nan 0.000 0.439 236 G N 1.169 109.946 108.800 -0.039 0.000 3.391 236 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.683 236 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.683 236 G C -1.672 173.195 174.900 -0.055 0.000 1.071 236 G CA -0.806 44.268 45.100 -0.043 0.000 0.904 236 G HN 0.267 nan 8.290 nan 0.000 0.452 237 P HA -0.139 nan 4.420 nan 0.000 0.217 237 P C 0.672 177.898 177.300 -0.124 0.000 1.151 237 P CA 1.634 64.681 63.100 -0.088 0.000 0.849 237 P CB 0.112 31.757 31.700 -0.093 0.000 0.787 238 E N -0.035 120.093 120.200 -0.120 0.000 4.836 238 E HA -0.191 4.157 4.350 -0.004 0.000 0.320 238 E C 0.340 176.786 176.600 -0.257 0.000 1.595 238 E CA 0.467 56.782 56.400 -0.142 0.000 1.187 238 E CB 0.040 29.681 29.700 -0.098 0.000 0.811 238 E HN 0.053 nan 8.360 nan 0.000 0.336 239 K N 2.416 122.650 120.400 -0.278 0.000 2.793 239 K HA -0.085 4.233 4.320 -0.004 0.000 0.328 239 K C 0.819 177.068 176.600 -0.584 0.000 0.940 239 K CA 1.160 57.177 56.287 -0.451 0.000 0.941 239 K CB -0.217 32.141 32.500 -0.238 0.000 0.750 239 K HN 0.608 nan 8.250 nan 0.000 0.704 240 Y N 0.111 120.375 120.300 -0.060 0.000 2.473 240 Y HA 0.187 4.735 4.550 -0.004 0.000 0.345 240 Y C 0.614 176.466 175.900 -0.080 0.000 0.932 240 Y CA -0.562 57.498 58.100 -0.067 0.000 1.124 240 Y CB 0.789 39.214 38.460 -0.058 0.000 1.162 240 Y HN 0.361 nan 8.280 nan 0.000 0.629 241 D N 0.322 120.720 120.400 -0.004 0.000 2.338 241 D HA -0.023 4.615 4.640 -0.004 0.000 0.224 241 D C 1.483 177.742 176.300 -0.069 0.000 0.967 241 D CA 0.696 54.677 54.000 -0.032 0.000 0.896 241 D CB 0.402 41.174 40.800 -0.046 0.000 1.028 241 D HN 0.364 nan 8.370 nan 0.000 0.493 242 K N 0.965 121.255 120.400 -0.184 0.000 2.362 242 K HA -0.096 4.221 4.320 -0.004 0.000 0.202 242 K C 2.054 178.541 176.600 -0.189 0.000 1.045 242 K CA 0.528 56.535 56.287 -0.466 0.000 0.936 242 K CB -0.004 31.977 32.500 -0.865 0.000 0.747 242 K HN -0.098 nan 8.250 nan 0.000 0.467 243 S N 0.892 116.557 115.700 -0.058 0.000 2.356 243 S HA -0.146 4.322 4.470 -0.004 0.000 0.223 243 S C 2.028 176.665 174.600 0.061 0.000 1.032 243 S CA 1.439 59.652 58.200 0.022 0.000 1.005 243 S CB -0.249 62.977 63.200 0.044 0.000 0.867 243 S HN 0.636 nan 8.310 nan 0.000 0.449 244 C N 0.633 119.955 119.300 0.037 0.000 2.551 244 C HA 0.341 4.799 4.460 -0.004 0.000 0.284 244 C C 1.563 176.615 174.990 0.103 0.000 1.329 244 C CA -0.520 58.532 59.018 0.056 0.000 1.683 244 C CB -1.464 26.246 27.740 -0.049 0.000 1.730 244 C HN 0.337 nan 8.230 nan 0.000 0.591 245 D N 1.077 121.541 120.400 0.108 0.000 2.201 245 D HA 0.010 4.648 4.640 -0.004 0.000 0.209 245 D C 2.200 178.537 176.300 0.063 0.000 0.961 245 D CA 1.069 55.130 54.000 0.102 0.000 0.861 245 D CB -0.170 40.757 40.800 0.210 0.000 0.997 245 D HN 0.299 nan 8.370 nan 0.000 0.486 246 M N -0.066 119.589 119.600 0.091 0.000 2.159 246 M HA -0.131 4.346 4.480 -0.004 0.000 0.263 246 M C 2.038 178.374 176.300 0.061 0.000 1.063 246 M CA 0.878 56.195 55.300 0.028 0.000 1.110 246 M CB -1.190 31.452 32.600 0.070 0.000 1.374 246 M HN 0.309 nan 8.290 nan 0.000 0.411 247 W N 1.085 122.357 121.300 -0.046 0.000 2.353 247 W HA -0.173 4.485 4.660 -0.003 0.000 0.319 247 W C 2.019 178.512 176.519 -0.043 0.000 1.207 247 W CA 1.895 59.214 57.345 -0.042 0.000 1.291 247 W CB -0.654 28.774 29.460 -0.055 0.000 1.159 247 W HN 0.201 nan 8.180 nan 0.000 0.478 248 S N 1.500 117.326 115.700 0.211 0.000 2.420 248 S HA -0.220 4.248 4.470 -0.004 0.000 0.237 248 S C 1.696 176.258 174.600 -0.063 0.000 1.023 248 S CA 1.425 59.667 58.200 0.071 0.000 0.991 248 S CB -0.652 62.593 63.200 0.075 0.000 0.792 248 S HN 0.128 nan 8.310 nan 0.000 0.488 249 L N 1.730 122.892 121.223 -0.103 0.000 2.046 249 L HA -0.019 4.318 4.340 -0.004 0.000 0.208 249 L C 2.492 179.309 176.870 -0.089 0.000 1.077 249 L CA 1.807 56.557 54.840 -0.150 0.000 0.747 249 L CB -1.604 40.253 42.059 -0.337 0.000 0.896 249 L HN 0.367 nan 8.230 nan 0.000 0.432 250 G N -1.426 107.284 108.800 -0.149 0.000 2.421 250 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.216 250 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.216 250 G C 1.641 176.462 174.900 -0.132 0.000 1.171 250 G CA 1.035 46.043 45.100 -0.152 0.000 0.775 250 G HN 0.284 nan 8.290 nan 0.000 0.543 251 V N 1.339 121.104 119.914 -0.249 0.000 2.380 251 V HA -0.195 3.922 4.120 -0.004 0.000 0.251 251 V C 2.718 178.872 176.094 0.101 0.000 1.063 251 V CA 1.603 63.840 62.300 -0.105 0.000 1.055 251 V CB -0.373 31.400 31.823 -0.084 0.000 0.657 251 V HN 0.410 nan 8.190 nan 0.000 0.455 252 I N -1.231 119.391 120.570 0.087 0.000 2.716 252 I HA -0.170 3.997 4.170 -0.004 0.000 0.259 252 I C 2.349 178.609 176.117 0.238 0.000 1.172 252 I CA 1.242 62.651 61.300 0.182 0.000 1.478 252 I CB -0.221 37.826 38.000 0.077 0.000 1.104 252 I HN 0.333 nan 8.210 nan 0.000 0.439 253 M N 0.019 119.732 119.600 0.188 0.000 2.132 253 M HA -0.262 4.215 4.480 -0.004 0.000 0.263 253 M C 2.474 178.905 176.300 0.218 0.000 1.065 253 M CA 1.944 57.375 55.300 0.217 0.000 1.122 253 M CB -0.219 32.497 32.600 0.193 0.000 1.365 253 M HN 0.177 nan 8.290 nan 0.000 0.411 254 Y N 0.938 121.308 120.300 0.115 0.000 2.145 254 Y HA -0.198 4.350 4.550 -0.003 0.000 0.286 254 Y C 1.798 177.779 175.900 0.135 0.000 1.145 254 Y CA 2.040 60.259 58.100 0.199 0.000 1.148 254 Y CB -0.209 38.282 38.460 0.051 0.000 0.981 254 Y HN 0.207 nan 8.280 nan 0.000 0.507 255 I N -0.337 120.399 120.570 0.277 0.000 2.830 255 I HA -0.244 3.924 4.170 -0.004 0.000 0.263 255 I C 2.228 178.274 176.117 -0.118 0.000 1.230 255 I CA 0.580 61.946 61.300 0.110 0.000 1.480 255 I CB -0.292 37.898 38.000 0.317 0.000 1.095 255 I HN 0.306 nan 8.210 nan 0.000 0.455 256 L N 0.307 121.558 121.223 0.046 0.000 2.093 256 L HA -0.171 4.166 4.340 -0.004 0.000 0.208 256 L C 2.372 179.246 176.870 0.007 0.000 1.085 256 L CA 1.555 56.448 54.840 0.088 0.000 0.755 256 L CB -0.078 42.151 42.059 0.282 0.000 0.904 256 L HN 0.308 nan 8.230 nan 0.000 0.435 257 L N -1.403 119.692 121.223 -0.214 0.000 2.202 257 L HA -0.120 4.217 4.340 -0.004 0.000 0.205 257 L C 2.671 179.122 176.870 -0.699 0.000 1.083 257 L CA 0.744 55.307 54.840 -0.462 0.000 0.790 257 L CB -0.312 41.318 42.059 -0.716 0.000 0.942 257 L HN 0.477 nan 8.230 nan 0.000 0.452 258 C N -2.377 116.409 119.300 -0.856 0.000 2.480 258 C HA 0.603 5.060 4.460 -0.004 0.000 0.304 258 C C 1.670 176.442 174.990 -0.364 0.000 1.399 258 C CA 0.339 58.875 59.018 -0.803 0.000 1.900 258 C CB 0.177 27.247 27.740 -1.117 0.000 2.194 258 C HN 0.605 nan 8.230 nan 0.000 0.550 259 G N -0.234 108.356 108.800 -0.350 0.000 2.273 259 G HA2 0.058 4.016 3.960 -0.004 0.000 0.162 259 G HA3 0.058 4.016 3.960 -0.004 0.000 0.162 259 G C -0.281 174.650 174.900 0.052 0.000 1.006 259 G CA 0.168 45.180 45.100 -0.146 0.000 0.704 259 G HN 1.130 nan 8.290 nan 0.000 0.487 260 Y N -1.082 119.235 120.300 0.028 0.000 2.605 260 Y HA 0.882 5.430 4.550 -0.004 0.000 0.343 260 Y C -2.745 173.351 175.900 0.327 0.000 1.036 260 Y CA -3.117 55.068 58.100 0.142 0.000 1.065 260 Y CB 1.152 39.687 38.460 0.124 0.000 1.288 260 Y HN 0.017 nan 8.280 nan 0.000 0.481 261 P HA 0.161 nan 4.420 nan 0.000 0.277 261 P C -2.266 175.170 177.300 0.226 0.000 1.240 261 P CA -1.808 61.507 63.100 0.358 0.000 0.798 261 P CB 1.550 33.432 31.700 0.304 0.000 0.979 262 P HA -0.043 nan 4.420 nan 0.000 0.219 262 P C -0.124 176.794 177.300 -0.636 0.000 1.150 262 P CA 1.296 63.716 63.100 -1.134 0.000 0.814 262 P CB 0.098 30.634 31.700 -1.940 0.000 0.787 263 F N 0.189 120.148 119.950 0.016 0.000 2.467 263 F HA 0.438 4.963 4.527 -0.004 0.000 0.336 263 F C 0.502 176.458 175.800 0.260 0.000 1.123 263 F CA -1.099 56.996 58.000 0.158 0.000 0.964 263 F CB 1.229 40.266 39.000 0.062 0.000 1.136 263 F HN -0.088 nan 8.300 nan 0.000 0.447 264 Y N -0.522 119.887 120.300 0.183 0.000 2.889 264 Y HA 0.724 5.272 4.550 -0.004 0.000 0.317 264 Y C -1.111 174.828 175.900 0.064 0.000 1.414 264 Y CA -2.279 55.894 58.100 0.121 0.000 1.091 264 Y CB 0.904 39.427 38.460 0.106 0.000 1.358 264 Y HN 0.338 nan 8.280 nan 0.000 0.487 265 S N 1.890 117.492 115.700 -0.162 0.000 2.438 265 S HA 0.658 5.126 4.470 -0.004 0.000 0.316 265 S C -1.493 172.954 174.600 -0.255 0.000 1.084 265 S CA -0.264 57.787 58.200 -0.249 0.000 1.107 265 S CB -0.745 62.419 63.200 -0.061 0.000 0.981 265 S HN 0.654 nan 8.310 nan 0.000 0.466 266 N N 2.199 120.664 118.700 -0.392 0.000 2.493 266 N HA 0.344 5.081 4.740 -0.004 0.000 0.279 266 N C -0.649 174.743 175.510 -0.196 0.000 1.082 266 N CA -0.435 52.499 53.050 -0.194 0.000 0.963 266 N CB 1.379 39.784 38.487 -0.137 0.000 1.627 266 N HN 0.603 nan 8.380 nan 0.000 0.499 267 H N 0.569 119.616 119.070 -0.039 0.000 2.927 267 H HA 0.345 4.898 4.556 -0.004 0.000 0.255 267 H C 0.789 176.109 175.328 -0.013 0.000 0.974 267 H CA 0.516 56.545 56.048 -0.031 0.000 1.199 267 H CB 0.859 30.607 29.762 -0.023 0.000 1.447 267 H HN 0.567 nan 8.280 nan 0.000 0.467 268 G N 1.463 110.340 108.800 0.128 0.000 3.574 268 G HA2 0.346 4.303 3.960 -0.004 0.000 0.262 268 G HA3 0.346 4.303 3.960 -0.004 0.000 0.262 268 G C 0.323 175.258 174.900 0.059 0.000 1.231 268 G CA -0.070 45.076 45.100 0.077 0.000 1.608 268 G HN 0.062 nan 8.290 nan 0.000 0.628 269 L N -1.076 120.184 121.223 0.061 0.000 2.798 269 L HA 0.704 5.042 4.340 -0.004 0.000 0.230 269 L C 1.806 178.699 176.870 0.038 0.000 1.868 269 L CA -0.629 54.239 54.840 0.047 0.000 2.126 269 L CB 0.431 42.517 42.059 0.045 0.000 2.569 269 L HN 0.146 nan 8.230 nan 0.000 0.592 270 A N -0.169 122.670 122.820 0.031 0.000 2.179 270 A HA 0.298 4.616 4.320 -0.004 0.000 0.224 270 A C 0.556 178.153 177.584 0.022 0.000 1.759 270 A CA 0.292 52.342 52.037 0.023 0.000 0.688 270 A CB -0.136 18.875 19.000 0.017 0.000 1.342 270 A HN 0.453 nan 8.150 nan 0.000 0.543 271 I N 0.187 120.768 120.570 0.018 0.000 2.359 271 I HA 0.412 4.579 4.170 -0.004 0.000 0.294 271 I C -0.478 175.651 176.117 0.019 0.000 0.987 271 I CA -0.207 61.103 61.300 0.016 0.000 1.225 271 I CB 1.247 39.253 38.000 0.009 0.000 1.366 271 I HN 0.414 nan 8.210 nan 0.000 0.466 272 S N 6.129 121.842 115.700 0.021 0.000 3.312 272 S HA -0.078 4.390 4.470 -0.004 0.000 0.423 272 S C -1.898 172.710 174.600 0.013 0.000 0.840 272 S CA -0.066 58.146 58.200 0.020 0.000 1.357 272 S CB -0.540 62.669 63.200 0.016 0.000 0.969 272 S HN 0.699 nan 8.310 nan 0.000 0.641 273 P HA 0.070 nan 4.420 nan 0.000 0.214 273 P C 1.097 178.291 177.300 -0.178 0.000 1.162 273 P CA 0.976 64.076 63.100 -0.000 0.000 0.871 273 P CB -0.147 31.715 31.700 0.271 0.000 0.783 274 G N 1.264 110.024 108.800 -0.067 0.000 2.115 274 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.244 274 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.244 274 G C 1.077 175.866 174.900 -0.185 0.000 1.105 274 G CA -0.136 44.883 45.100 -0.133 0.000 0.893 274 G HN 0.037 nan 8.290 nan 0.000 0.443 275 M N 2.075 121.527 119.600 -0.247 0.000 2.146 275 M HA -0.185 4.292 4.480 -0.004 0.000 0.256 275 M C 2.566 178.806 176.300 -0.099 0.000 1.075 275 M CA 2.257 57.459 55.300 -0.164 0.000 1.082 275 M CB -0.375 32.148 32.600 -0.129 0.000 1.355 275 M HN 0.892 nan 8.290 nan 0.000 0.402 276 K N -2.241 118.100 120.400 -0.098 0.000 2.314 276 K HA 0.034 4.351 4.320 -0.004 0.000 0.198 276 K C 1.419 177.958 176.600 -0.102 0.000 1.045 276 K CA 1.345 57.567 56.287 -0.108 0.000 0.988 276 K CB -0.332 32.115 32.500 -0.089 0.000 0.783 276 K HN 0.215 nan 8.250 nan 0.000 0.484 277 T N 1.346 115.861 114.554 -0.064 0.000 2.937 277 T HA 0.019 4.367 4.350 -0.004 0.000 0.260 277 T C 1.774 176.470 174.700 -0.007 0.000 1.051 277 T CA 0.635 62.712 62.100 -0.038 0.000 1.141 277 T CB -0.090 68.769 68.868 -0.015 0.000 0.879 277 T HN 0.288 nan 8.240 nan 0.000 0.459 278 R N 1.157 121.674 120.500 0.028 0.000 2.091 278 R HA -0.009 4.329 4.340 -0.004 0.000 0.238 278 R C 2.326 178.738 176.300 0.188 0.000 1.136 278 R CA 1.180 57.386 56.100 0.176 0.000 0.959 278 R CB -0.726 29.729 30.300 0.259 0.000 0.856 278 R HN 0.300 nan 8.270 nan 0.000 0.437 279 I N 1.196 121.650 120.570 -0.193 0.000 2.099 279 I HA -0.267 3.900 4.170 -0.004 0.000 0.239 279 I C 2.524 178.483 176.117 -0.262 0.000 1.066 279 I CA 1.596 62.529 61.300 -0.611 0.000 1.324 279 I CB -0.969 36.688 38.000 -0.571 0.000 1.037 279 I HN 0.218 nan 8.210 nan 0.000 0.401 280 R N 0.186 120.579 120.500 -0.178 0.000 2.083 280 R HA -0.150 4.187 4.340 -0.004 0.000 0.237 280 R C 2.206 178.480 176.300 -0.043 0.000 1.137 280 R CA 1.345 57.366 56.100 -0.131 0.000 0.951 280 R CB -0.231 30.006 30.300 -0.104 0.000 0.851 280 R HN 0.363 nan 8.270 nan 0.000 0.434 281 M N -1.171 118.438 119.600 0.017 0.000 2.254 281 M HA 0.044 4.522 4.480 -0.004 0.000 0.265 281 M C 1.261 177.637 176.300 0.127 0.000 1.066 281 M CA 1.333 56.666 55.300 0.055 0.000 1.123 281 M CB -0.505 32.131 32.600 0.059 0.000 1.388 281 M HN 0.468 nan 8.290 nan 0.000 0.425 282 G N 1.686 110.631 108.800 0.243 0.000 2.165 282 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.226 282 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.226 282 G C 0.009 175.163 174.900 0.423 0.000 1.035 282 G CA 0.229 45.595 45.100 0.443 0.000 0.744 282 G HN 0.557 nan 8.290 nan 0.000 0.501 283 Q N -0.048 119.984 119.800 0.387 0.000 2.389 283 Q HA 0.597 4.934 4.340 -0.004 0.000 0.244 283 Q C 0.066 176.155 176.000 0.149 0.000 1.056 283 Q CA -0.792 55.114 55.803 0.171 0.000 0.908 283 Q CB 0.141 28.954 28.738 0.125 0.000 1.273 283 Q HN 0.936 nan 8.270 nan 0.000 0.471 284 Y N 0.692 120.853 120.300 -0.233 0.000 2.788 284 Y HA 0.762 5.310 4.550 -0.004 0.000 0.335 284 Y C -1.270 174.327 175.900 -0.505 0.000 1.287 284 Y CA -1.136 56.688 58.100 -0.460 0.000 1.068 284 Y CB 1.211 39.113 38.460 -0.930 0.000 1.340 284 Y HN 0.542 nan 8.280 nan 0.000 0.449 285 E N -0.459 119.350 120.200 -0.650 0.000 2.331 285 E HA 0.504 4.852 4.350 -0.004 0.000 0.263 285 E C -2.251 173.913 176.600 -0.728 0.000 1.224 285 E CA -0.870 54.950 56.400 -0.966 0.000 0.898 285 E CB 1.050 30.364 29.700 -0.643 0.000 1.591 285 E HN 0.516 nan 8.360 nan 0.000 0.463 286 F N 2.399 122.109 119.950 -0.400 0.000 2.307 286 F HA 0.409 4.934 4.527 -0.003 0.000 0.369 286 F C -1.929 173.719 175.800 -0.253 0.000 1.076 286 F CA -1.732 55.805 58.000 -0.771 0.000 1.149 286 F CB 0.845 39.267 39.000 -0.964 0.000 1.410 286 F HN 0.050 nan 8.300 nan 0.000 0.481 287 P HA 0.092 nan 4.420 nan 0.000 0.272 287 P C -0.781 176.730 177.300 0.353 0.000 1.223 287 P CA -0.254 62.992 63.100 0.243 0.000 0.784 287 P CB 1.014 32.855 31.700 0.235 0.000 0.923 288 N N 1.732 120.556 118.700 0.206 0.000 2.445 288 N HA 0.170 4.908 4.740 -0.004 0.000 0.264 288 N C -1.217 174.379 175.510 0.143 0.000 1.227 288 N CA -1.336 51.809 53.050 0.158 0.000 0.963 288 N CB 0.262 38.811 38.487 0.104 0.000 1.188 288 N HN 0.406 nan 8.380 nan 0.000 0.491 289 P HA -0.056 nan 4.420 nan 0.000 0.222 289 P C 0.509 177.767 177.300 -0.070 0.000 1.153 289 P CA 1.048 64.213 63.100 0.109 0.000 0.798 289 P CB 0.293 32.134 31.700 0.236 0.000 0.796 290 E N -0.461 119.660 120.200 -0.132 0.000 2.200 290 E HA -0.209 4.139 4.350 -0.004 0.000 0.211 290 E C 1.059 177.214 176.600 -0.742 0.000 1.048 290 E CA 1.930 57.976 56.400 -0.590 0.000 0.851 290 E CB -0.757 28.869 29.700 -0.123 0.000 0.747 290 E HN 0.470 nan 8.360 nan 0.000 0.462 291 W N -1.258 119.905 121.300 -0.228 0.000 3.008 291 W HA 0.323 4.982 4.660 -0.003 0.000 0.355 291 W C 2.061 178.488 176.519 -0.155 0.000 1.095 291 W CA -0.074 57.147 57.345 -0.207 0.000 1.738 291 W CB 0.072 29.470 29.460 -0.103 0.000 1.091 291 W HN -0.131 nan 8.180 nan 0.000 0.574 292 S N 0.925 116.648 115.700 0.038 0.000 2.381 292 S HA -0.252 4.215 4.470 -0.004 0.000 0.230 292 S C 1.184 175.788 174.600 0.007 0.000 1.052 292 S CA 1.789 60.012 58.200 0.037 0.000 1.068 292 S CB -0.247 62.971 63.200 0.031 0.000 0.918 292 S HN 0.406 nan 8.310 nan 0.000 0.448 293 E N 0.334 120.511 120.200 -0.037 0.000 2.499 293 E HA 0.183 4.531 4.350 -0.004 0.000 0.199 293 E C -0.941 175.617 176.600 -0.070 0.000 1.016 293 E CA -0.182 56.194 56.400 -0.040 0.000 0.933 293 E CB 0.724 30.405 29.700 -0.032 0.000 1.050 293 E HN 0.161 nan 8.360 nan 0.000 0.462 294 V N 1.704 121.565 119.914 -0.089 0.000 2.498 294 V HA 0.021 4.138 4.120 -0.004 0.000 0.279 294 V C 0.636 176.664 176.094 -0.111 0.000 1.048 294 V CA -0.459 61.763 62.300 -0.129 0.000 0.967 294 V CB 1.479 33.193 31.823 -0.181 0.000 0.988 294 V HN 0.133 nan 8.190 nan 0.000 0.473 295 S N 2.676 118.303 115.700 -0.121 0.000 2.931 295 S HA -0.107 4.361 4.470 -0.004 0.000 0.342 295 S C 1.275 175.777 174.600 -0.162 0.000 1.220 295 S CA 0.176 58.307 58.200 -0.115 0.000 1.045 295 S CB 0.043 63.177 63.200 -0.110 0.000 0.758 295 S HN 0.929 nan 8.310 nan 0.000 0.508 296 E N 3.732 123.867 120.200 -0.109 0.000 2.472 296 E HA -0.096 4.252 4.350 -0.004 0.000 0.200 296 E C 1.596 178.134 176.600 -0.103 0.000 1.046 296 E CA 1.419 57.753 56.400 -0.110 0.000 0.871 296 E CB -0.031 29.637 29.700 -0.054 0.000 0.806 296 E HN 0.846 nan 8.360 nan 0.000 0.533 297 E N -0.591 119.548 120.200 -0.100 0.000 2.112 297 E HA -0.098 4.250 4.350 -0.004 0.000 0.190 297 E C 1.653 178.155 176.600 -0.163 0.000 0.979 297 E CA 1.076 57.436 56.400 -0.068 0.000 0.814 297 E CB 0.194 29.889 29.700 -0.007 0.000 0.762 297 E HN 0.260 nan 8.360 nan 0.000 0.460 298 V N 1.470 121.166 119.914 -0.362 0.000 2.453 298 V HA -0.185 3.933 4.120 -0.004 0.000 0.247 298 V C 2.193 178.010 176.094 -0.462 0.000 1.048 298 V CA 1.737 63.643 62.300 -0.656 0.000 1.049 298 V CB -0.329 30.892 31.823 -1.004 0.000 0.672 298 V HN 0.187 nan 8.190 nan 0.000 0.457 299 K N -0.608 119.539 120.400 -0.421 0.000 2.097 299 K HA -0.164 4.154 4.320 -0.004 0.000 0.205 299 K C 2.080 178.586 176.600 -0.156 0.000 1.050 299 K CA 1.542 57.501 56.287 -0.546 0.000 0.938 299 K CB -0.266 31.765 32.500 -0.782 0.000 0.718 299 K HN 0.245 nan 8.250 nan 0.000 0.442 300 M N 0.804 120.346 119.600 -0.098 0.000 2.374 300 M HA -0.042 4.436 4.480 -0.004 0.000 0.264 300 M C 1.708 178.013 176.300 0.008 0.000 1.067 300 M CA 1.045 56.347 55.300 0.003 0.000 1.103 300 M CB -0.081 32.526 32.600 0.011 0.000 1.402 300 M HN 0.113 nan 8.290 nan 0.000 0.444 301 L N -0.414 120.765 121.223 -0.072 0.000 2.095 301 L HA 0.035 4.372 4.340 -0.004 0.000 0.204 301 L C 1.892 178.737 176.870 -0.042 0.000 1.080 301 L CA 1.645 56.411 54.840 -0.122 0.000 0.759 301 L CB -0.434 41.417 42.059 -0.347 0.000 0.914 301 L HN 0.309 nan 8.230 nan 0.000 0.439 302 I N -0.536 120.015 120.570 -0.033 0.000 2.916 302 I HA -0.164 4.003 4.170 -0.004 0.000 0.267 302 I C 1.970 178.165 176.117 0.129 0.000 1.263 302 I CA 0.519 61.853 61.300 0.057 0.000 1.471 302 I CB -0.398 37.675 38.000 0.123 0.000 1.089 302 I HN 0.251 nan 8.210 nan 0.000 0.468 303 R N 0.550 121.142 120.500 0.154 0.000 2.275 303 R HA 0.038 4.376 4.340 -0.004 0.000 0.199 303 R C 0.892 177.263 176.300 0.119 0.000 0.989 303 R CA 0.581 56.787 56.100 0.176 0.000 1.016 303 R CB -0.275 30.115 30.300 0.150 0.000 0.918 303 R HN 0.467 nan 8.270 nan 0.000 0.473 304 N N -0.220 118.534 118.700 0.090 0.000 2.205 304 N HA 0.146 4.884 4.740 -0.004 0.000 0.201 304 N C 1.014 176.581 175.510 0.095 0.000 1.128 304 N CA -0.077 53.029 53.050 0.093 0.000 0.867 304 N CB 0.602 39.144 38.487 0.092 0.000 0.996 304 N HN 0.030 nan 8.380 nan 0.000 0.503 305 L N -0.564 120.697 121.223 0.062 0.000 2.624 305 L HA 0.254 4.591 4.340 -0.004 0.000 0.222 305 L C 0.865 177.728 176.870 -0.011 0.000 1.046 305 L CA 0.241 55.104 54.840 0.039 0.000 0.872 305 L CB 0.264 42.317 42.059 -0.011 0.000 1.190 305 L HN 0.087 nan 8.230 nan 0.000 0.487 306 L N 1.008 122.139 121.223 -0.153 0.000 2.718 306 L HA 0.096 4.434 4.340 -0.004 0.000 0.242 306 L C 0.376 177.367 176.870 0.203 0.000 1.203 306 L CA -0.024 54.591 54.840 -0.375 0.000 1.011 306 L CB -0.463 41.231 42.059 -0.607 0.000 1.250 306 L HN 0.065 nan 8.230 nan 0.000 0.437 307 K N 0.187 120.754 120.400 0.278 0.000 2.382 307 K HA 0.057 4.375 4.320 -0.004 0.000 0.275 307 K C 1.226 178.050 176.600 0.374 0.000 1.009 307 K CA 0.077 56.532 56.287 0.281 0.000 0.970 307 K CB 1.332 33.934 32.500 0.169 0.000 0.934 307 K HN 0.009 nan 8.250 nan 0.000 0.479 308 T N 1.208 115.910 114.554 0.246 0.000 2.867 308 T HA -0.145 4.203 4.350 -0.004 0.000 0.268 308 T C 0.571 175.261 174.700 -0.017 0.000 1.057 308 T CA 1.204 63.361 62.100 0.095 0.000 1.136 308 T CB -0.000 68.899 68.868 0.052 0.000 0.874 308 T HN 0.415 nan 8.240 nan 0.000 0.466 309 E N 1.454 121.659 120.200 0.009 0.000 2.130 309 E HA 0.213 4.561 4.350 -0.004 0.000 0.284 309 E C -2.021 174.539 176.600 -0.066 0.000 1.018 309 E CA -2.827 53.540 56.400 -0.055 0.000 0.817 309 E CB 1.429 31.102 29.700 -0.046 0.000 1.078 309 E HN -0.021 nan 8.360 nan 0.000 0.396 310 P HA -0.111 nan 4.420 nan 0.000 0.221 310 P C 0.476 177.691 177.300 -0.141 0.000 1.145 310 P CA 1.274 64.291 63.100 -0.138 0.000 0.795 310 P CB 0.281 31.847 31.700 -0.223 0.000 0.775 311 T N -3.591 110.843 114.554 -0.199 0.000 3.081 311 T HA 0.028 4.376 4.350 -0.004 0.000 0.255 311 T C 1.597 176.271 174.700 -0.045 0.000 1.113 311 T CA 0.537 62.545 62.100 -0.154 0.000 1.082 311 T CB -0.437 68.308 68.868 -0.204 0.000 0.939 311 T HN 0.223 nan 8.240 nan 0.000 0.506 312 Q N 0.261 120.048 119.800 -0.022 0.000 2.392 312 Q HA 0.178 4.516 4.340 -0.004 0.000 0.203 312 Q C 0.773 176.805 176.000 0.053 0.000 0.917 312 Q CA -0.017 55.798 55.803 0.020 0.000 0.939 312 Q CB 0.381 29.135 28.738 0.027 0.000 1.063 312 Q HN 0.457 nan 8.270 nan 0.000 0.516 313 R N 0.539 121.075 120.500 0.061 0.000 2.726 313 R HA 0.213 4.551 4.340 -0.004 0.000 0.272 313 R C 0.135 176.491 176.300 0.094 0.000 1.097 313 R CA -0.055 56.101 56.100 0.094 0.000 1.198 313 R CB 0.378 30.744 30.300 0.111 0.000 1.114 313 R HN 0.119 nan 8.270 nan 0.000 0.550 314 M N 1.555 121.223 119.600 0.114 0.000 2.188 314 M HA 0.087 4.565 4.480 -0.004 0.000 0.357 314 M C 0.056 176.441 176.300 0.143 0.000 1.204 314 M CA -0.234 55.147 55.300 0.136 0.000 1.095 314 M CB 1.309 34.011 32.600 0.170 0.000 1.604 314 M HN 0.731 nan 8.290 nan 0.000 0.464 315 T N 1.626 116.265 114.554 0.142 0.000 2.898 315 T HA 0.100 4.447 4.350 -0.004 0.000 0.301 315 T C 0.995 175.811 174.700 0.194 0.000 1.049 315 T CA -0.689 61.498 62.100 0.145 0.000 1.095 315 T CB 0.717 69.660 68.868 0.125 0.000 0.976 315 T HN 0.724 nan 8.240 nan 0.000 0.539 316 I N 2.102 122.797 120.570 0.208 0.000 2.530 316 I HA -0.085 4.082 4.170 -0.004 0.000 0.257 316 I C 2.224 178.489 176.117 0.247 0.000 1.179 316 I CA 1.709 63.132 61.300 0.204 0.000 1.440 316 I CB -0.920 37.190 38.000 0.183 0.000 1.087 316 I HN 0.922 nan 8.210 nan 0.000 0.440 317 T N 0.252 114.928 114.554 0.204 0.000 2.732 317 T HA -0.132 4.215 4.350 -0.004 0.000 0.261 317 T C 1.691 176.504 174.700 0.189 0.000 1.040 317 T CA 1.605 63.812 62.100 0.178 0.000 1.145 317 T CB -0.217 68.733 68.868 0.136 0.000 0.866 317 T HN 0.441 nan 8.240 nan 0.000 0.427 318 E N 0.425 120.737 120.200 0.186 0.000 2.147 318 E HA -0.183 4.165 4.350 -0.004 0.000 0.199 318 E C 1.823 178.566 176.600 0.238 0.000 1.005 318 E CA 1.206 57.718 56.400 0.187 0.000 0.810 318 E CB -0.327 29.477 29.700 0.173 0.000 0.736 318 E HN 0.466 nan 8.360 nan 0.000 0.460 319 F N 0.898 120.916 119.950 0.113 0.000 2.102 319 F HA -0.221 4.304 4.527 -0.004 0.000 0.298 319 F C 2.167 178.044 175.800 0.128 0.000 1.105 319 F CA 1.373 59.433 58.000 0.100 0.000 1.239 319 F CB 0.017 39.060 39.000 0.072 0.000 0.991 319 F HN -0.052 nan 8.300 nan 0.000 0.474 320 M N 0.299 120.037 119.600 0.230 0.000 2.156 320 M HA -0.142 4.335 4.480 -0.004 0.000 0.264 320 M C 1.809 178.139 176.300 0.050 0.000 1.067 320 M CA 1.142 56.508 55.300 0.110 0.000 1.131 320 M CB -1.467 31.244 32.600 0.185 0.000 1.368 320 M HN 0.184 nan 8.290 nan 0.000 0.416 321 N N -0.175 118.577 118.700 0.088 0.000 2.244 321 N HA -0.116 4.622 4.740 -0.004 0.000 0.183 321 N C 0.816 176.361 175.510 0.058 0.000 1.016 321 N CA 0.471 53.560 53.050 0.064 0.000 0.866 321 N CB -0.740 37.791 38.487 0.073 0.000 0.980 321 N HN 0.416 nan 8.380 nan 0.000 0.430 322 H N 2.564 121.617 119.070 -0.028 0.000 3.115 322 H HA -0.039 4.514 4.556 -0.004 0.000 0.324 322 H C -1.534 173.770 175.328 -0.040 0.000 1.007 322 H CA -0.660 55.368 56.048 -0.033 0.000 1.385 322 H CB 1.120 30.847 29.762 -0.059 0.000 1.351 322 H HN -0.008 nan 8.280 nan 0.000 0.592 323 P HA -0.175 nan 4.420 nan 0.000 0.214 323 P C 1.468 178.826 177.300 0.097 0.000 1.163 323 P CA 1.488 64.516 63.100 -0.121 0.000 0.883 323 P CB -0.317 31.256 31.700 -0.211 0.000 0.788 324 W N -0.119 121.261 121.300 0.133 0.000 2.313 324 W HA -0.217 4.441 4.660 -0.004 0.000 0.293 324 W C 1.752 178.276 176.519 0.008 0.000 1.216 324 W CA 1.421 58.831 57.345 0.108 0.000 1.223 324 W CB -0.759 28.799 29.460 0.164 0.000 1.138 324 W HN -0.159 nan 8.180 nan 0.000 0.535 325 I N -0.517 120.098 120.570 0.074 0.000 2.260 325 I HA -0.217 3.950 4.170 -0.004 0.000 0.237 325 I C 2.633 178.667 176.117 -0.138 0.000 1.075 325 I CA 1.752 62.950 61.300 -0.170 0.000 1.376 325 I CB -1.391 36.422 38.000 -0.311 0.000 1.107 325 I HN -0.024 nan 8.210 nan 0.000 0.420 326 M N 0.562 120.123 119.600 -0.065 0.000 2.163 326 M HA -0.266 4.212 4.480 -0.004 0.000 0.258 326 M C 0.926 177.185 176.300 -0.069 0.000 1.071 326 M CA 1.882 57.152 55.300 -0.049 0.000 1.093 326 M CB -0.270 32.316 32.600 -0.023 0.000 1.285 326 M HN 0.301 nan 8.290 nan 0.000 0.420 327 Q N 0.211 119.966 119.800 -0.075 0.000 3.181 327 Q HA 0.228 4.565 4.340 -0.004 0.000 0.293 327 Q C 0.533 176.441 176.000 -0.152 0.000 1.406 327 Q CA 0.084 55.834 55.803 -0.089 0.000 1.026 327 Q CB -0.199 28.500 28.738 -0.065 0.000 1.630 327 Q HN 0.236 nan 8.270 nan 0.000 0.553 328 S N 0.390 115.974 115.700 -0.193 0.000 2.442 328 S HA -0.103 4.365 4.470 -0.004 0.000 0.236 328 S C 1.040 175.511 174.600 -0.215 0.000 1.007 328 S CA 1.259 59.283 58.200 -0.293 0.000 0.965 328 S CB -0.169 62.869 63.200 -0.269 0.000 0.773 328 S HN 0.814 nan 8.310 nan 0.000 0.504 329 T N 0.466 114.938 114.554 -0.137 0.000 3.327 329 T HA 0.418 4.766 4.350 -0.004 0.000 0.241 329 T C 0.243 174.894 174.700 -0.082 0.000 0.907 329 T CA -0.392 61.650 62.100 -0.098 0.000 0.931 329 T CB -0.543 68.285 68.868 -0.067 0.000 1.112 329 T HN 0.475 nan 8.240 nan 0.000 0.589 330 K N -0.029 120.313 120.400 -0.096 0.000 3.351 330 K HA 0.098 4.416 4.320 -0.004 0.000 0.110 330 K C -0.607 175.954 176.600 -0.065 0.000 0.911 330 K CA -0.227 56.020 56.287 -0.067 0.000 0.974 330 K CB -0.293 32.176 32.500 -0.052 0.000 0.631 330 K HN 0.309 nan 8.250 nan 0.000 0.348 331 V N -1.213 118.642 119.914 -0.099 0.000 2.834 331 V HA 0.728 4.845 4.120 -0.004 0.000 0.313 331 V C -2.541 173.534 176.094 -0.032 0.000 1.060 331 V CA -2.338 59.926 62.300 -0.059 0.000 0.989 331 V CB 0.816 32.540 31.823 -0.166 0.000 1.041 331 V HN 0.024 nan 8.190 nan 0.000 0.459 332 P HA 0.037 nan 4.420 nan 0.000 0.261 332 P C 0.155 177.437 177.300 -0.030 0.000 1.173 332 P CA 0.348 63.449 63.100 0.002 0.000 0.760 332 P CB 0.219 31.934 31.700 0.025 0.000 0.783 333 Q N 1.829 121.602 119.800 -0.045 0.000 2.228 333 Q HA 0.034 4.372 4.340 -0.004 0.000 0.211 333 Q C -0.121 175.838 176.000 -0.068 0.000 0.890 333 Q CA -0.026 55.737 55.803 -0.065 0.000 0.953 333 Q CB -0.650 28.055 28.738 -0.055 0.000 1.053 333 Q HN 0.465 nan 8.270 nan 0.000 0.471 334 T N -0.052 114.466 114.554 -0.059 0.000 2.919 334 T HA 0.347 4.694 4.350 -0.004 0.000 0.302 334 T C -2.378 172.272 174.700 -0.082 0.000 1.031 334 T CA -1.358 60.707 62.100 -0.057 0.000 1.127 334 T CB 0.713 69.554 68.868 -0.046 0.000 0.952 334 T HN 0.057 nan 8.240 nan 0.000 0.540 335 P HA 0.270 nan 4.420 nan 0.000 0.269 335 P C -0.746 176.518 177.300 -0.060 0.000 1.205 335 P CA -0.190 62.878 63.100 -0.053 0.000 0.780 335 P CB 0.312 32.000 31.700 -0.020 0.000 0.858 336 L N 0.900 122.099 121.223 -0.039 0.000 2.482 336 L HA 0.272 4.610 4.340 -0.004 0.000 0.263 336 L C 1.269 178.194 176.870 0.092 0.000 0.957 336 L CA -0.516 54.302 54.840 -0.036 0.000 0.836 336 L CB 1.790 43.732 42.059 -0.195 0.000 1.324 336 L HN 0.557 nan 8.230 nan 0.000 0.406 337 H N 0.493 119.470 119.070 -0.155 0.000 2.546 337 H HA -0.092 4.461 4.556 -0.004 0.000 0.277 337 H C 1.081 176.367 175.328 -0.070 0.000 1.004 337 H CA 0.838 56.826 56.048 -0.101 0.000 1.231 337 H CB 0.359 30.055 29.762 -0.110 0.000 1.382 337 H HN 0.725 nan 8.280 nan 0.000 0.580 338 T N 0.271 114.854 114.554 0.048 0.000 2.565 338 T HA -0.298 4.049 4.350 -0.004 0.000 0.265 338 T C 2.292 176.992 174.700 -0.000 0.000 1.082 338 T CA 1.937 64.039 62.100 0.003 0.000 1.173 338 T CB -0.493 68.425 68.868 0.085 0.000 0.864 338 T HN 0.338 nan 8.240 nan 0.000 0.425 339 S N 0.962 116.682 115.700 0.035 0.000 2.370 339 S HA -0.179 4.289 4.470 -0.004 0.000 0.226 339 S C 2.160 176.759 174.600 -0.001 0.000 1.033 339 S CA 1.810 60.015 58.200 0.008 0.000 1.011 339 S CB -0.192 63.028 63.200 0.032 0.000 0.852 339 S HN 0.693 nan 8.310 nan 0.000 0.457 340 R N -0.098 120.402 120.500 -0.000 0.000 2.127 340 R HA 0.180 4.517 4.340 -0.004 0.000 0.217 340 R C 2.029 178.332 176.300 0.005 0.000 1.074 340 R CA 1.001 57.096 56.100 -0.010 0.000 0.991 340 R CB -0.676 29.601 30.300 -0.039 0.000 0.895 340 R HN 0.283 nan 8.270 nan 0.000 0.450 341 V N 1.700 121.629 119.914 0.026 0.000 2.270 341 V HA -0.189 3.929 4.120 -0.004 0.000 0.245 341 V C 2.144 178.262 176.094 0.040 0.000 1.043 341 V CA 1.477 63.811 62.300 0.057 0.000 1.014 341 V CB -0.454 31.435 31.823 0.110 0.000 0.645 341 V HN 0.233 nan 8.190 nan 0.000 0.447 342 L N 0.726 121.954 121.223 0.008 0.000 2.291 342 L HA -0.021 4.317 4.340 -0.004 0.000 0.214 342 L C 2.375 179.252 176.870 0.013 0.000 1.120 342 L CA 2.366 57.201 54.840 -0.008 0.000 0.799 342 L CB -1.149 40.858 42.059 -0.088 0.000 0.925 342 L HN 0.369 nan 8.230 nan 0.000 0.446 343 K N -0.131 120.275 120.400 0.010 0.000 2.044 343 K HA -0.087 4.231 4.320 -0.004 0.000 0.204 343 K C 2.034 178.644 176.600 0.018 0.000 1.045 343 K CA 1.135 57.430 56.287 0.014 0.000 0.951 343 K CB -0.908 31.596 32.500 0.006 0.000 0.738 343 K HN 0.614 nan 8.250 nan 0.000 0.443 344 E N 0.707 120.916 120.200 0.015 0.000 2.038 344 E HA -0.261 4.087 4.350 -0.004 0.000 0.195 344 E C 1.358 177.970 176.600 0.021 0.000 1.000 344 E CA 1.619 58.027 56.400 0.014 0.000 0.803 344 E CB -0.198 29.506 29.700 0.008 0.000 0.750 344 E HN 0.536 nan 8.360 nan 0.000 0.448 345 D N 0.855 121.272 120.400 0.028 0.000 2.084 345 D HA -0.164 4.474 4.640 -0.004 0.000 0.231 345 D C 0.968 177.294 176.300 0.042 0.000 1.023 345 D CA 2.240 56.262 54.000 0.036 0.000 0.934 345 D CB -0.710 40.120 40.800 0.050 0.000 1.205 345 D HN 0.384 nan 8.370 nan 0.000 0.485 346 K N 0.000 120.432 120.400 0.054 0.000 2.780 346 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 346 K CA 0.000 56.322 56.287 0.059 0.000 0.838 346 K CB 0.000 32.530 32.500 0.050 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543