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 3chi_1_B DATA FIRST_RESID 24 DATA SEQUENCE GSATLGRLVR AWPRRAAVVN KADILDEWAD YDTLVPDYPL EIVPFAEHPL DATA SEQUENCE FLAAEPHQRQ RVLTGMWIGY NERVIATEQL IAEPAFDLVM HGVFPGSDDP DATA SEQUENCE LIRKSVQQAI VDESFHTYMH MLAIDRTREL RKISERPPQP ELVTYRRLRR DATA SEQUENCE VLADMPEQWE RDIAVLVWGA VAETCINALL ALLARDATIQ PMHSLITTLH DATA SEQUENCE LRDETAHGSI VVEVVRELYA RMNEQQRRAL VRCLPIALEA FAEQDLSALL DATA SEQUENCE LELNAAGIRG AEEIVGDLXX XXXXXRLVRD FSGARKMVEQ LGLDDAVDFD DATA SEQUENCE FPERPDWS 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 24 G C 0.000 174.907 174.900 0.012 0.000 0.946 24 G CA 0.000 45.107 45.100 0.011 0.000 0.502 25 S N -0.176 115.533 115.700 0.014 0.000 2.546 25 S HA 0.377 4.850 4.470 0.005 0.000 0.290 25 S C 1.785 176.394 174.600 0.015 0.000 1.262 25 S CA 0.838 59.047 58.200 0.015 0.000 1.083 25 S CB 0.593 63.803 63.200 0.017 0.000 0.859 25 S HN 1.825 nan 8.310 nan 0.000 0.495 26 A N 5.208 128.037 122.820 0.016 0.000 1.930 26 A HA -0.016 4.307 4.320 0.005 0.000 0.217 26 A C 2.275 179.871 177.584 0.020 0.000 1.175 26 A CA 2.047 54.094 52.037 0.017 0.000 0.627 26 A CB -1.393 17.616 19.000 0.015 0.000 0.815 26 A HN 0.855 nan 8.150 nan 0.000 0.443 27 T N 0.364 114.931 114.554 0.021 0.000 2.652 27 T HA -0.144 4.209 4.350 0.005 0.000 0.267 27 T C 1.783 176.501 174.700 0.030 0.000 1.039 27 T CA 1.552 63.668 62.100 0.027 0.000 1.153 27 T CB -0.393 68.491 68.868 0.026 0.000 0.863 27 T HN 0.204 nan 8.240 nan 0.000 0.428 28 L N 1.353 122.590 121.223 0.024 0.000 1.990 28 L HA -0.054 4.289 4.340 0.005 0.000 0.213 28 L C 2.811 179.692 176.870 0.018 0.000 1.072 28 L CA 2.071 56.922 54.840 0.019 0.000 0.755 28 L CB -1.530 40.535 42.059 0.010 0.000 0.889 28 L HN 0.395 nan 8.230 nan 0.000 0.432 29 G N -1.472 107.339 108.800 0.018 0.000 2.476 29 G HA2 -0.364 3.599 3.960 0.005 0.000 0.218 29 G HA3 -0.364 3.599 3.960 0.005 0.000 0.218 29 G C 1.849 176.767 174.900 0.030 0.000 1.164 29 G CA 1.028 46.140 45.100 0.019 0.000 0.768 29 G HN 0.328 nan 8.290 nan 0.000 0.560 30 R N -0.172 120.349 120.500 0.034 0.000 2.097 30 R HA -0.035 4.308 4.340 0.005 0.000 0.236 30 R C 2.680 179.016 176.300 0.061 0.000 1.135 30 R CA 1.647 57.773 56.100 0.043 0.000 0.934 30 R CB -0.442 29.882 30.300 0.040 0.000 0.846 30 R HN 0.410 nan 8.270 nan 0.000 0.431 31 L N -0.162 121.101 121.223 0.066 0.000 2.141 31 L HA -0.137 4.206 4.340 0.005 0.000 0.209 31 L C 2.360 179.301 176.870 0.119 0.000 1.094 31 L CA 0.609 55.507 54.840 0.096 0.000 0.763 31 L CB -0.248 41.865 42.059 0.090 0.000 0.908 31 L HN 0.101 nan 8.230 nan 0.000 0.437 32 V N -0.062 119.895 119.914 0.072 0.000 2.307 32 V HA -0.234 3.889 4.120 0.005 0.000 0.245 32 V C 2.585 178.750 176.094 0.120 0.000 1.045 32 V CA 1.709 64.044 62.300 0.059 0.000 1.024 32 V CB -0.506 31.317 31.823 0.001 0.000 0.651 32 V HN 0.416 nan 8.190 nan 0.000 0.449 33 R N 0.154 120.710 120.500 0.092 0.000 2.148 33 R HA -0.018 4.325 4.340 0.005 0.000 0.227 33 R C 2.208 178.575 176.300 0.112 0.000 1.103 33 R CA 1.270 57.426 56.100 0.093 0.000 0.983 33 R CB -0.397 29.939 30.300 0.059 0.000 0.874 33 R HN 0.525 nan 8.270 nan 0.000 0.451 34 A N 0.066 122.960 122.820 0.123 0.000 2.072 34 A HA -0.108 4.215 4.320 0.005 0.000 0.216 34 A C 1.678 179.346 177.584 0.140 0.000 1.156 34 A CA 0.091 52.192 52.037 0.106 0.000 0.701 34 A CB -0.548 18.506 19.000 0.089 0.000 0.816 34 A HN 0.529 nan 8.150 nan 0.000 0.458 35 W N 1.907 123.215 121.300 0.014 0.000 2.304 35 W HA -0.205 4.457 4.660 0.004 0.000 0.315 35 W C -1.195 175.326 176.519 0.003 0.000 1.233 35 W CA 2.911 60.265 57.345 0.015 0.000 1.261 35 W CB -1.327 28.139 29.460 0.011 0.000 1.150 35 W HN 0.268 nan 8.180 nan 0.000 0.494 36 P HA -0.234 nan 4.420 nan 0.000 0.216 36 P C 1.187 178.322 177.300 -0.276 0.000 1.150 36 P CA 3.039 65.959 63.100 -0.300 0.000 0.843 36 P CB -0.397 31.271 31.700 -0.053 0.000 0.787 37 R N -1.055 119.358 120.500 -0.144 0.000 2.246 37 R HA 0.143 4.486 4.340 0.005 0.000 0.199 37 R C 2.169 178.400 176.300 -0.115 0.000 0.984 37 R CA 0.410 56.443 56.100 -0.113 0.000 1.015 37 R CB -0.376 29.893 30.300 -0.052 0.000 0.930 37 R HN 0.109 nan 8.270 nan 0.000 0.475 38 R N 1.330 121.753 120.500 -0.130 0.000 2.123 38 R HA 0.218 4.561 4.340 0.005 0.000 0.209 38 R C 0.182 176.403 176.300 -0.132 0.000 1.078 38 R CA 0.639 56.690 56.100 -0.081 0.000 1.028 38 R CB 0.133 30.435 30.300 0.002 0.000 0.939 38 R HN 0.202 nan 8.270 nan 0.000 0.463 39 A N 0.945 123.568 122.820 -0.329 0.000 2.567 39 A HA 0.227 4.550 4.320 0.005 0.000 0.240 39 A C 1.258 178.719 177.584 -0.205 0.000 1.053 39 A CA 0.703 52.534 52.037 -0.345 0.000 0.755 39 A CB 0.343 18.782 19.000 -0.935 0.000 0.978 39 A HN 0.556 nan 8.150 nan 0.000 0.507 40 A N 3.006 125.820 122.820 -0.010 0.000 1.948 40 A HA -0.102 4.221 4.320 0.005 0.000 0.220 40 A C 2.131 179.555 177.584 -0.266 0.000 1.177 40 A CA 2.044 54.122 52.037 0.068 0.000 0.636 40 A CB -0.862 18.378 19.000 0.400 0.000 0.815 40 A HN 1.563 nan 8.150 nan 0.000 0.449 41 V N -0.353 119.192 119.914 -0.614 0.000 2.407 41 V HA -0.179 3.944 4.120 0.005 0.000 0.248 41 V C 2.373 178.069 176.094 -0.663 0.000 1.055 41 V CA 2.331 63.909 62.300 -1.204 0.000 1.049 41 V CB -0.282 31.053 31.823 -0.813 0.000 0.662 41 V HN 0.347 nan 8.190 nan 0.000 0.455 42 V N 0.655 120.279 119.914 -0.482 0.000 2.379 42 V HA -0.130 3.993 4.120 0.005 0.000 0.245 42 V C 2.140 178.089 176.094 -0.241 0.000 1.044 42 V CA 2.259 64.345 62.300 -0.357 0.000 1.036 42 V CB -0.720 30.862 31.823 -0.402 0.000 0.664 42 V HN 0.613 nan 8.190 nan 0.000 0.453 43 N N -0.245 118.333 118.700 -0.204 0.000 2.356 43 N HA 0.026 4.769 4.740 0.005 0.000 0.178 43 N C 1.032 176.519 175.510 -0.038 0.000 1.075 43 N CA 0.336 53.324 53.050 -0.104 0.000 0.889 43 N CB 0.487 38.927 38.487 -0.079 0.000 0.999 43 N HN 0.197 nan 8.380 nan 0.000 0.464 44 K N 0.685 121.075 120.400 -0.017 0.000 3.165 44 K HA 0.394 4.717 4.320 0.005 0.000 0.206 44 K C 0.357 177.093 176.600 0.226 0.000 1.123 44 K CA -0.308 56.047 56.287 0.114 0.000 0.978 44 K CB -0.162 32.449 32.500 0.186 0.000 0.749 44 K HN -0.068 nan 8.250 nan 0.000 0.454 45 A N 0.526 123.378 122.820 0.053 0.000 2.024 45 A HA -0.144 4.179 4.320 0.005 0.000 0.220 45 A C 0.798 178.559 177.584 0.296 0.000 1.164 45 A CA 1.824 53.941 52.037 0.134 0.000 0.643 45 A CB -0.439 18.525 19.000 -0.060 0.000 0.806 45 A HN 0.523 nan 8.150 nan 0.000 0.451 46 D N -0.552 119.972 120.400 0.207 0.000 2.519 46 D HA 0.106 4.749 4.640 0.005 0.000 0.238 46 D C 0.880 177.326 176.300 0.243 0.000 1.192 46 D CA -0.414 53.711 54.000 0.209 0.000 0.835 46 D CB -0.520 40.358 40.800 0.131 0.000 0.975 46 D HN 0.249 nan 8.370 nan 0.000 0.490 47 I N 0.235 120.999 120.570 0.324 0.000 2.236 47 I HA -0.263 3.910 4.170 0.005 0.000 0.249 47 I C 1.715 178.044 176.117 0.354 0.000 1.102 47 I CA 0.939 62.422 61.300 0.305 0.000 1.365 47 I CB -0.192 37.996 38.000 0.313 0.000 1.051 47 I HN 0.222 nan 8.210 nan 0.000 0.420 48 L N 0.591 122.008 121.223 0.323 0.000 2.079 48 L HA -0.236 4.107 4.340 0.005 0.000 0.210 48 L C 1.868 178.936 176.870 0.330 0.000 1.081 48 L CA 1.962 56.977 54.840 0.291 0.000 0.752 48 L CB -1.209 40.956 42.059 0.177 0.000 0.896 48 L HN 0.265 nan 8.230 nan 0.000 0.433 49 D N -0.353 120.194 120.400 0.246 0.000 2.265 49 D HA -0.155 4.488 4.640 0.005 0.000 0.208 49 D C 1.909 178.330 176.300 0.201 0.000 0.977 49 D CA 0.719 54.837 54.000 0.196 0.000 0.871 49 D CB -0.087 40.794 40.800 0.135 0.000 0.925 49 D HN 0.421 nan 8.370 nan 0.000 0.485 50 E N -0.529 119.795 120.200 0.206 0.000 2.401 50 E HA -0.143 4.210 4.350 0.005 0.000 0.199 50 E C 1.472 178.024 176.600 -0.080 0.000 1.023 50 E CA 0.309 56.720 56.400 0.019 0.000 0.859 50 E CB -0.187 29.442 29.700 -0.117 0.000 0.780 50 E HN 0.598 nan 8.360 nan 0.000 0.523 51 W N 0.292 121.636 121.300 0.074 0.000 3.256 51 W HA 0.203 4.865 4.660 0.004 0.000 0.269 51 W C 1.902 178.479 176.519 0.096 0.000 1.310 51 W CA 0.219 57.618 57.345 0.091 0.000 1.673 51 W CB -0.050 29.431 29.460 0.035 0.000 1.115 51 W HN 0.056 nan 8.180 nan 0.000 0.686 52 A N 1.798 124.744 122.820 0.211 0.000 1.903 52 A HA -0.280 4.043 4.320 0.005 0.000 0.219 52 A C 1.164 178.824 177.584 0.126 0.000 1.191 52 A CA 2.540 54.665 52.037 0.146 0.000 0.638 52 A CB -0.875 18.184 19.000 0.098 0.000 0.823 52 A HN 0.386 nan 8.150 nan 0.000 0.451 53 D N -3.616 116.843 120.400 0.099 0.000 2.559 53 D HA 0.248 4.891 4.640 0.005 0.000 0.234 53 D C 0.166 176.522 176.300 0.092 0.000 1.226 53 D CA -0.693 53.353 54.000 0.076 0.000 0.830 53 D CB -0.632 40.182 40.800 0.023 0.000 1.028 53 D HN 0.450 nan 8.370 nan 0.000 0.492 54 Y N 2.025 122.340 120.300 0.025 0.000 3.032 54 Y HA -0.061 4.492 4.550 0.005 0.000 0.344 54 Y C -0.122 175.785 175.900 0.011 0.000 1.273 54 Y CA 0.604 58.719 58.100 0.025 0.000 1.588 54 Y CB 0.479 39.018 38.460 0.131 0.000 1.209 54 Y HN 0.049 nan 8.280 nan 0.000 0.597 55 D N 4.803 124.822 120.400 -0.635 0.000 2.462 55 D HA 0.155 4.798 4.640 0.005 0.000 0.245 55 D C 0.484 176.341 176.300 -0.739 0.000 1.122 55 D CA -0.249 53.463 54.000 -0.480 0.000 0.864 55 D CB 1.483 42.105 40.800 -0.297 0.000 1.098 55 D HN 0.754 nan 8.370 nan 0.000 0.541 56 T N 3.240 117.505 114.554 -0.481 0.000 2.849 56 T HA -0.120 4.233 4.350 0.005 0.000 0.270 56 T C 1.998 176.594 174.700 -0.173 0.000 1.066 56 T CA 0.768 62.720 62.100 -0.248 0.000 1.130 56 T CB 0.092 68.976 68.868 0.027 0.000 0.864 56 T HN 0.454 nan 8.240 nan 0.000 0.481 57 L N 0.866 121.989 121.223 -0.167 0.000 2.275 57 L HA 0.048 4.391 4.340 0.005 0.000 0.215 57 L C 0.619 177.417 176.870 -0.119 0.000 1.119 57 L CA 0.264 55.041 54.840 -0.106 0.000 0.790 57 L CB -0.460 41.548 42.059 -0.085 0.000 0.919 57 L HN 0.144 nan 8.230 nan 0.000 0.443 58 V N 1.014 120.814 119.914 -0.191 0.000 2.530 58 V HA 0.183 4.306 4.120 0.005 0.000 0.282 58 V C -1.917 174.076 176.094 -0.167 0.000 1.048 58 V CA -1.478 60.708 62.300 -0.191 0.000 0.997 58 V CB 0.680 32.350 31.823 -0.256 0.000 0.987 58 V HN 0.001 nan 8.190 nan 0.000 0.477 59 P HA 0.249 nan 4.420 nan 0.000 0.274 59 P C 0.001 177.230 177.300 -0.117 0.000 1.256 59 P CA -0.337 62.728 63.100 -0.058 0.000 0.795 59 P CB 0.838 32.532 31.700 -0.010 0.000 1.038 60 D N -1.547 118.849 120.400 -0.006 0.000 2.327 60 D HA 0.040 4.683 4.640 0.005 0.000 0.205 60 D C -0.159 176.173 176.300 0.053 0.000 0.989 60 D CA 1.229 55.215 54.000 -0.025 0.000 0.873 60 D CB 0.047 40.958 40.800 0.185 0.000 0.955 60 D HN 0.348 nan 8.370 nan 0.000 0.515 61 Y N -0.034 120.247 120.300 -0.032 0.000 2.479 61 Y HA 0.321 4.874 4.550 0.005 0.000 0.338 61 Y C -2.618 173.269 175.900 -0.022 0.000 1.055 61 Y CA -2.294 55.814 58.100 0.013 0.000 1.023 61 Y CB 2.326 40.864 38.460 0.130 0.000 1.287 61 Y HN -0.258 nan 8.280 nan 0.000 0.447 62 P HA 0.138 nan 4.420 nan 0.000 0.282 62 P C 0.442 177.711 177.300 -0.053 0.000 1.274 62 P CA -0.215 62.783 63.100 -0.170 0.000 0.770 62 P CB 1.271 32.814 31.700 -0.262 0.000 0.867 63 L N 3.786 125.023 121.223 0.024 0.000 2.127 63 L HA -0.194 4.149 4.340 0.005 0.000 0.211 63 L C 2.100 178.959 176.870 -0.018 0.000 1.089 63 L CA 1.866 56.734 54.840 0.047 0.000 0.757 63 L CB -0.922 41.180 42.059 0.072 0.000 0.899 63 L HN 0.462 nan 8.230 nan 0.000 0.434 64 E N 0.020 120.193 120.200 -0.045 0.000 2.160 64 E HA -0.234 4.119 4.350 0.005 0.000 0.195 64 E C 1.860 178.416 176.600 -0.073 0.000 0.991 64 E CA 1.734 58.102 56.400 -0.053 0.000 0.810 64 E CB -0.210 29.455 29.700 -0.057 0.000 0.742 64 E HN 0.780 nan 8.360 nan 0.000 0.466 65 I N -1.803 118.703 120.570 -0.106 0.000 3.928 65 I HA 0.202 4.375 4.170 0.005 0.000 0.335 65 I C -0.129 175.935 176.117 -0.089 0.000 1.325 65 I CA -0.487 60.747 61.300 -0.110 0.000 1.107 65 I CB 0.893 38.787 38.000 -0.177 0.000 1.014 65 I HN -0.282 nan 8.210 nan 0.000 0.400 66 V N 4.880 124.727 119.914 -0.113 0.000 2.455 66 V HA 0.205 4.328 4.120 0.005 0.000 0.273 66 V C -0.798 175.033 176.094 -0.439 0.000 1.045 66 V CA -0.903 61.220 62.300 -0.294 0.000 0.976 66 V CB 0.792 32.386 31.823 -0.383 0.000 0.993 66 V HN 0.198 nan 8.190 nan 0.000 0.475 67 P HA -0.099 nan 4.420 nan 0.000 0.219 67 P C 0.750 177.935 177.300 -0.192 0.000 1.150 67 P CA 1.314 64.261 63.100 -0.255 0.000 0.814 67 P CB 0.072 31.712 31.700 -0.101 0.000 0.787 68 F N -2.851 117.032 119.950 -0.112 0.000 2.684 68 F HA 0.731 5.261 4.527 0.005 0.000 0.298 68 F C 1.767 177.469 175.800 -0.164 0.000 1.120 68 F CA -0.928 57.009 58.000 -0.106 0.000 1.332 68 F CB -1.366 37.538 39.000 -0.160 0.000 0.986 68 F HN -0.184 nan 8.300 nan 0.000 0.524 69 A N 0.359 123.070 122.820 -0.181 0.000 1.972 69 A HA -0.156 4.167 4.320 0.005 0.000 0.219 69 A C 1.916 179.621 177.584 0.201 0.000 1.169 69 A CA 1.750 53.779 52.037 -0.013 0.000 0.635 69 A CB -0.414 18.561 19.000 -0.042 0.000 0.810 69 A HN 0.389 nan 8.150 nan 0.000 0.446 70 E N -0.963 119.330 120.200 0.155 0.000 2.501 70 E HA 0.083 4.436 4.350 0.005 0.000 0.201 70 E C 0.034 176.752 176.600 0.195 0.000 1.016 70 E CA -0.277 56.216 56.400 0.155 0.000 0.920 70 E CB -0.204 29.543 29.700 0.079 0.000 1.023 70 E HN 0.550 nan 8.360 nan 0.000 0.474 71 H N 0.514 119.689 119.070 0.176 0.000 2.848 71 H HA 0.063 4.621 4.556 0.005 0.000 0.317 71 H C -1.792 173.644 175.328 0.180 0.000 1.046 71 H CA -1.953 54.197 56.048 0.169 0.000 1.470 71 H CB 1.295 31.172 29.762 0.193 0.000 1.483 71 H HN -0.011 nan 8.280 nan 0.000 0.548 72 P HA -0.164 nan 4.420 nan 0.000 0.217 72 P C 1.761 179.193 177.300 0.220 0.000 1.148 72 P CA 1.078 64.335 63.100 0.261 0.000 0.828 72 P CB 0.318 32.132 31.700 0.190 0.000 0.783 73 L N -3.021 118.344 121.223 0.237 0.000 2.109 73 L HA -0.099 4.244 4.340 0.005 0.000 0.207 73 L C 2.325 179.214 176.870 0.033 0.000 1.086 73 L CA 1.168 56.024 54.840 0.026 0.000 0.760 73 L CB -0.650 41.315 42.059 -0.156 0.000 0.910 73 L HN -0.045 nan 8.230 nan 0.000 0.437 74 F N 0.432 120.352 119.950 -0.050 0.000 2.206 74 F HA -0.132 4.399 4.527 0.006 0.000 0.298 74 F C 2.189 178.020 175.800 0.052 0.000 1.090 74 F CA 1.096 59.104 58.000 0.013 0.000 1.323 74 F CB 0.138 39.221 39.000 0.140 0.000 1.028 74 F HN -0.107 nan 8.300 nan 0.000 0.492 75 L N -0.395 120.926 121.223 0.163 0.000 2.291 75 L HA -0.105 4.238 4.340 0.005 0.000 0.214 75 L C 2.501 179.361 176.870 -0.018 0.000 1.120 75 L CA 0.808 55.687 54.840 0.065 0.000 0.799 75 L CB -0.809 41.324 42.059 0.125 0.000 0.925 75 L HN 0.201 nan 8.230 nan 0.000 0.446 76 A N 0.132 122.942 122.820 -0.018 0.000 2.123 76 A HA 0.255 4.578 4.320 0.005 0.000 0.214 76 A C 1.500 179.026 177.584 -0.095 0.000 1.152 76 A CA 0.587 52.602 52.037 -0.037 0.000 0.728 76 A CB -0.316 18.677 19.000 -0.011 0.000 0.814 76 A HN 0.292 nan 8.150 nan 0.000 0.464 77 A N 0.365 123.080 122.820 -0.176 0.000 2.455 77 A HA 0.355 4.678 4.320 0.005 0.000 0.244 77 A C 0.195 177.647 177.584 -0.220 0.000 1.099 77 A CA -0.131 51.762 52.037 -0.240 0.000 0.786 77 A CB 0.086 18.848 19.000 -0.397 0.000 1.051 77 A HN 0.385 nan 8.150 nan 0.000 0.508 78 E N 0.527 120.575 120.200 -0.254 0.000 2.366 78 E HA 0.172 4.525 4.350 0.005 0.000 0.266 78 E C -1.643 174.791 176.600 -0.277 0.000 1.051 78 E CA -1.847 54.418 56.400 -0.225 0.000 0.884 78 E CB 0.265 29.830 29.700 -0.225 0.000 1.006 78 E HN 0.306 nan 8.360 nan 0.000 0.417 79 P HA -0.231 nan 4.420 nan 0.000 0.216 79 P C 1.059 178.322 177.300 -0.061 0.000 1.157 79 P CA 1.967 65.025 63.100 -0.069 0.000 0.880 79 P CB -0.066 31.645 31.700 0.019 0.000 0.791 80 H N -1.221 117.833 119.070 -0.026 0.000 2.387 80 H HA -0.123 4.436 4.556 0.005 0.000 0.299 80 H C 1.884 177.206 175.328 -0.009 0.000 1.099 80 H CA 1.166 57.211 56.048 -0.006 0.000 1.315 80 H CB -1.250 28.512 29.762 0.001 0.000 1.380 80 H HN 0.216 nan 8.280 nan 0.000 0.513 81 Q N 0.632 120.136 119.800 -0.493 0.000 2.079 81 Q HA -0.071 4.272 4.340 0.005 0.000 0.200 81 Q C 2.459 178.353 176.000 -0.177 0.000 0.974 81 Q CA 1.164 56.781 55.803 -0.310 0.000 0.840 81 Q CB -0.058 28.438 28.738 -0.405 0.000 0.898 81 Q HN 0.517 nan 8.270 nan 0.000 0.430 82 R N 0.353 120.693 120.500 -0.266 0.000 2.091 82 R HA -0.159 4.184 4.340 0.005 0.000 0.238 82 R C 2.297 178.646 176.300 0.081 0.000 1.136 82 R CA 1.184 57.173 56.100 -0.185 0.000 0.959 82 R CB -0.113 30.019 30.300 -0.281 0.000 0.856 82 R HN 0.286 nan 8.270 nan 0.000 0.437 83 Q N 0.353 120.185 119.800 0.053 0.000 2.124 83 Q HA -0.120 4.223 4.340 0.005 0.000 0.202 83 Q C 2.060 178.139 176.000 0.130 0.000 0.977 83 Q CA 1.395 57.263 55.803 0.109 0.000 0.850 83 Q CB -0.174 28.623 28.738 0.099 0.000 0.901 83 Q HN 0.393 nan 8.270 nan 0.000 0.429 84 R N -0.205 120.360 120.500 0.108 0.000 2.081 84 R HA -0.065 4.278 4.340 0.005 0.000 0.235 84 R C 2.433 178.811 176.300 0.130 0.000 1.131 84 R CA 1.244 57.412 56.100 0.114 0.000 0.960 84 R CB -0.520 29.834 30.300 0.089 0.000 0.856 84 R HN 0.055 nan 8.270 nan 0.000 0.436 85 V N 1.948 121.958 119.914 0.161 0.000 2.255 85 V HA -0.261 3.862 4.120 0.005 0.000 0.247 85 V C 2.432 178.626 176.094 0.166 0.000 1.051 85 V CA 1.804 64.233 62.300 0.216 0.000 1.018 85 V CB -0.520 31.561 31.823 0.429 0.000 0.641 85 V HN 0.259 nan 8.190 nan 0.000 0.445 86 L N -0.390 120.953 121.223 0.200 0.000 2.013 86 L HA -0.243 4.100 4.340 0.005 0.000 0.212 86 L C 2.635 179.587 176.870 0.136 0.000 1.073 86 L CA 2.239 57.167 54.840 0.147 0.000 0.753 86 L CB -0.950 41.248 42.059 0.231 0.000 0.890 86 L HN 0.365 nan 8.230 nan 0.000 0.432 87 T N -0.693 113.976 114.554 0.192 0.000 2.777 87 T HA -0.110 4.243 4.350 0.005 0.000 0.266 87 T C 1.785 176.620 174.700 0.224 0.000 1.040 87 T CA 1.272 63.529 62.100 0.263 0.000 1.141 87 T CB -0.492 68.519 68.868 0.238 0.000 0.868 87 T HN 0.577 nan 8.240 nan 0.000 0.444 88 G N 0.992 109.868 108.800 0.127 0.000 2.422 88 G HA2 -0.187 3.776 3.960 0.005 0.000 0.218 88 G HA3 -0.187 3.776 3.960 0.005 0.000 0.218 88 G C 1.562 176.473 174.900 0.018 0.000 1.146 88 G CA 0.622 45.765 45.100 0.072 0.000 0.769 88 G HN 0.400 nan 8.290 nan 0.000 0.547 89 M N -0.729 118.830 119.600 -0.069 0.000 2.132 89 M HA 0.027 4.510 4.480 0.005 0.000 0.263 89 M C 2.318 178.542 176.300 -0.127 0.000 1.065 89 M CA 1.209 56.362 55.300 -0.245 0.000 1.122 89 M CB -0.310 31.887 32.600 -0.671 0.000 1.365 89 M HN 0.534 nan 8.290 nan 0.000 0.411 90 W N 1.659 122.858 121.300 -0.168 0.000 2.317 90 W HA -0.258 4.405 4.660 0.004 0.000 0.318 90 W C 1.768 178.390 176.519 0.171 0.000 1.227 90 W CA 1.669 59.129 57.345 0.191 0.000 1.269 90 W CB -0.425 29.201 29.460 0.277 0.000 1.155 90 W HN 0.144 nan 8.180 nan 0.000 0.484 91 I N 1.334 121.832 120.570 -0.120 0.000 2.226 91 I HA -0.243 3.930 4.170 0.005 0.000 0.245 91 I C 2.816 178.811 176.117 -0.202 0.000 1.100 91 I CA 1.701 62.849 61.300 -0.254 0.000 1.374 91 I CB -1.321 36.635 38.000 -0.073 0.000 1.057 91 I HN 0.079 nan 8.210 nan 0.000 0.413 92 G N 0.238 108.984 108.800 -0.090 0.000 2.459 92 G HA2 -0.367 3.596 3.960 0.005 0.000 0.217 92 G HA3 -0.367 3.596 3.960 0.005 0.000 0.217 92 G C 1.590 176.448 174.900 -0.071 0.000 1.183 92 G CA 1.128 46.190 45.100 -0.063 0.000 0.776 92 G HN 0.384 nan 8.290 nan 0.000 0.552 93 Y N 2.314 122.540 120.300 -0.124 0.000 2.040 93 Y HA -0.280 4.272 4.550 0.003 0.000 0.275 93 Y C 2.707 178.483 175.900 -0.207 0.000 1.171 93 Y CA 2.386 60.421 58.100 -0.108 0.000 1.123 93 Y CB -0.607 37.856 38.460 0.005 0.000 0.963 93 Y HN 0.192 nan 8.280 nan 0.000 0.493 94 N N 0.444 118.790 118.700 -0.590 0.000 2.069 94 N HA -0.207 4.536 4.740 0.005 0.000 0.191 94 N C 1.725 176.976 175.510 -0.431 0.000 1.031 94 N CA 1.954 54.645 53.050 -0.597 0.000 0.852 94 N CB -0.387 37.801 38.487 -0.499 0.000 1.018 94 N HN 0.626 nan 8.380 nan 0.000 0.423 95 E N 0.789 120.804 120.200 -0.308 0.000 2.085 95 E HA -0.139 4.214 4.350 0.005 0.000 0.194 95 E C 2.128 178.600 176.600 -0.214 0.000 0.994 95 E CA 0.920 57.191 56.400 -0.215 0.000 0.801 95 E CB -0.046 29.563 29.700 -0.153 0.000 0.743 95 E HN 0.331 nan 8.360 nan 0.000 0.453 96 R N 0.334 120.694 120.500 -0.233 0.000 2.092 96 R HA -0.077 4.266 4.340 0.005 0.000 0.231 96 R C 2.461 178.621 176.300 -0.234 0.000 1.119 96 R CA 0.828 56.814 56.100 -0.189 0.000 0.970 96 R CB -0.281 29.942 30.300 -0.128 0.000 0.864 96 R HN 0.044 nan 8.270 nan 0.000 0.440 97 V N 1.613 121.278 119.914 -0.414 0.000 2.255 97 V HA -0.278 3.845 4.120 0.005 0.000 0.247 97 V C 2.250 178.193 176.094 -0.252 0.000 1.051 97 V CA 1.898 63.943 62.300 -0.427 0.000 1.018 97 V CB -0.377 30.933 31.823 -0.854 0.000 0.641 97 V HN 0.253 nan 8.190 nan 0.000 0.445 98 I N 0.374 120.796 120.570 -0.248 0.000 2.142 98 I HA -0.256 3.917 4.170 0.005 0.000 0.240 98 I C 2.693 178.751 176.117 -0.099 0.000 1.078 98 I CA 1.614 62.837 61.300 -0.129 0.000 1.343 98 I CB -0.715 37.219 38.000 -0.110 0.000 1.046 98 I HN 0.282 nan 8.210 nan 0.000 0.405 99 A N 0.301 123.048 122.820 -0.122 0.000 1.917 99 A HA -0.240 4.083 4.320 0.005 0.000 0.219 99 A C 2.396 179.922 177.584 -0.098 0.000 1.182 99 A CA 2.657 54.619 52.037 -0.124 0.000 0.633 99 A CB -1.187 17.736 19.000 -0.127 0.000 0.819 99 A HN 0.422 nan 8.150 nan 0.000 0.448 100 T N -0.078 114.445 114.554 -0.053 0.000 2.674 100 T HA -0.137 4.216 4.350 0.005 0.000 0.265 100 T C 1.798 176.527 174.700 0.047 0.000 1.039 100 T CA 1.595 63.714 62.100 0.032 0.000 1.150 100 T CB -0.319 68.593 68.868 0.073 0.000 0.864 100 T HN 0.656 nan 8.240 nan 0.000 0.427 101 E N 1.157 121.383 120.200 0.043 0.000 2.058 101 E HA -0.206 4.147 4.350 0.005 0.000 0.194 101 E C 2.483 179.106 176.600 0.039 0.000 0.997 101 E CA 1.239 57.688 56.400 0.081 0.000 0.801 101 E CB -0.201 29.581 29.700 0.137 0.000 0.746 101 E HN 0.589 nan 8.360 nan 0.000 0.450 102 Q N 0.026 119.822 119.800 -0.007 0.000 2.172 102 Q HA -0.054 4.289 4.340 0.005 0.000 0.200 102 Q C 2.121 178.074 176.000 -0.078 0.000 0.964 102 Q CA 0.876 56.658 55.803 -0.034 0.000 0.855 102 Q CB 0.126 28.828 28.738 -0.058 0.000 0.918 102 Q HN 0.284 nan 8.270 nan 0.000 0.444 103 L N -1.022 120.121 121.223 -0.133 0.000 2.556 103 L HA 0.145 4.488 4.340 0.005 0.000 0.226 103 L C 1.602 178.452 176.870 -0.032 0.000 1.089 103 L CA 0.270 54.973 54.840 -0.228 0.000 0.864 103 L CB 0.326 41.968 42.059 -0.694 0.000 1.067 103 L HN 0.153 nan 8.230 nan 0.000 0.477 104 I N -1.343 119.254 120.570 0.045 0.000 3.739 104 I HA 0.153 4.326 4.170 0.005 0.000 0.272 104 I C 2.398 178.545 176.117 0.051 0.000 1.167 104 I CA 0.698 62.090 61.300 0.154 0.000 1.386 104 I CB -0.107 38.100 38.000 0.345 0.000 1.490 104 I HN -0.009 nan 8.210 nan 0.000 0.452 105 A N 0.955 123.770 122.820 -0.008 0.000 1.843 105 A HA -0.104 4.219 4.320 0.005 0.000 0.213 105 A C 2.103 179.516 177.584 -0.286 0.000 1.202 105 A CA 1.353 53.275 52.037 -0.191 0.000 0.607 105 A CB -0.643 18.302 19.000 -0.092 0.000 0.847 105 A HN 0.338 nan 8.150 nan 0.000 0.445 106 E N -0.228 119.946 120.200 -0.043 0.000 2.070 106 E HA -0.190 4.163 4.350 0.005 0.000 0.197 106 E C -0.574 176.041 176.600 0.025 0.000 1.004 106 E CA 1.807 58.250 56.400 0.072 0.000 0.805 106 E CB -1.084 28.675 29.700 0.099 0.000 0.744 106 E HN 0.463 nan 8.360 nan 0.000 0.451 107 P HA -0.172 nan 4.420 nan 0.000 0.218 107 P C 0.925 178.219 177.300 -0.011 0.000 1.148 107 P CA 1.759 64.852 63.100 -0.013 0.000 0.822 107 P CB 0.036 31.736 31.700 -0.000 0.000 0.784 108 A N -1.451 121.337 122.820 -0.054 0.000 1.897 108 A HA -0.154 4.169 4.320 0.005 0.000 0.215 108 A C 1.849 179.450 177.584 0.029 0.000 1.181 108 A CA 1.234 53.245 52.037 -0.045 0.000 0.620 108 A CB -1.637 17.276 19.000 -0.145 0.000 0.821 108 A HN 0.022 nan 8.150 nan 0.000 0.443 109 F N 0.978 120.943 119.950 0.026 0.000 2.102 109 F HA -0.144 4.374 4.527 -0.015 0.000 0.298 109 F C 2.057 177.870 175.800 0.022 0.000 1.105 109 F CA 1.326 59.332 58.000 0.009 0.000 1.239 109 F CB -1.059 37.927 39.000 -0.023 0.000 0.991 109 F HN 0.209 nan 8.300 nan 0.000 0.474 110 D N 0.169 120.672 120.400 0.172 0.000 2.158 110 D HA -0.179 4.464 4.640 0.005 0.000 0.197 110 D C 2.571 178.788 176.300 -0.138 0.000 0.995 110 D CA 0.936 54.931 54.000 -0.009 0.000 0.846 110 D CB -0.537 40.179 40.800 -0.140 0.000 0.941 110 D HN 0.211 nan 8.370 nan 0.000 0.456 111 L N 0.103 121.315 121.223 -0.019 0.000 2.017 111 L HA -0.159 4.184 4.340 0.005 0.000 0.208 111 L C 2.455 179.454 176.870 0.215 0.000 1.073 111 L CA 0.672 55.550 54.840 0.064 0.000 0.745 111 L CB -0.285 41.880 42.059 0.176 0.000 0.894 111 L HN -0.021 nan 8.230 nan 0.000 0.432 112 V N -0.300 119.775 119.914 0.268 0.000 2.282 112 V HA -0.365 3.758 4.120 0.005 0.000 0.249 112 V C 2.561 178.794 176.094 0.231 0.000 1.057 112 V CA 1.795 64.262 62.300 0.278 0.000 1.032 112 V CB -0.487 31.473 31.823 0.229 0.000 0.645 112 V HN 0.415 nan 8.190 nan 0.000 0.447 113 M N -0.572 119.175 119.600 0.244 0.000 2.296 113 M HA -0.107 4.376 4.480 0.005 0.000 0.265 113 M C 1.944 178.414 176.300 0.283 0.000 1.064 113 M CA 1.580 57.028 55.300 0.245 0.000 1.109 113 M CB -1.394 31.356 32.600 0.250 0.000 1.396 113 M HN 0.469 nan 8.290 nan 0.000 0.430 114 H N -0.475 118.628 119.070 0.054 0.000 2.548 114 H HA 0.348 4.906 4.556 0.004 0.000 0.265 114 H C 1.673 177.010 175.328 0.016 0.000 0.969 114 H CA 0.551 56.616 56.048 0.028 0.000 1.155 114 H CB -0.250 29.524 29.762 0.020 0.000 1.394 114 H HN 0.536 nan 8.280 nan 0.000 0.570 115 G N -0.323 108.564 108.800 0.144 0.000 2.179 115 G HA2 -0.324 3.639 3.960 0.005 0.000 0.220 115 G HA3 -0.324 3.639 3.960 0.005 0.000 0.220 115 G C 1.346 176.270 174.900 0.039 0.000 0.990 115 G CA 0.462 45.613 45.100 0.085 0.000 0.646 115 G HN 0.372 nan 8.290 nan 0.000 0.517 116 V N 0.131 120.024 119.914 -0.035 0.000 2.568 116 V HA 0.148 4.271 4.120 0.005 0.000 0.253 116 V C 1.201 177.123 176.094 -0.286 0.000 1.072 116 V CA 1.783 63.959 62.300 -0.207 0.000 1.084 116 V CB -0.424 31.190 31.823 -0.349 0.000 0.676 116 V HN 0.313 nan 8.190 nan 0.000 0.469 117 F N 1.994 121.985 119.950 0.069 0.000 2.394 117 F HA 0.479 5.020 4.527 0.024 0.000 0.340 117 F C -1.851 173.975 175.800 0.044 0.000 1.105 117 F CA -3.185 54.851 58.000 0.061 0.000 1.124 117 F CB 0.404 39.448 39.000 0.073 0.000 1.145 117 F HN -0.001 nan 8.300 nan 0.000 0.505 118 P HA 0.215 nan 4.420 nan 0.000 0.271 118 P C 0.680 178.049 177.300 0.115 0.000 1.220 118 P CA 0.427 63.597 63.100 0.116 0.000 0.768 118 P CB 1.163 32.908 31.700 0.074 0.000 0.848 119 G N 2.812 111.662 108.800 0.083 0.000 2.258 119 G HA2 -0.326 3.637 3.960 0.005 0.000 0.233 119 G HA3 -0.326 3.637 3.960 0.005 0.000 0.233 119 G C 1.190 176.138 174.900 0.079 0.000 1.006 119 G CA 0.489 45.631 45.100 0.070 0.000 0.620 119 G HN 0.638 nan 8.290 nan 0.000 0.511 120 S N 1.377 117.147 115.700 0.117 0.000 2.507 120 S HA -0.023 4.450 4.470 0.005 0.000 0.235 120 S C 1.777 176.426 174.600 0.082 0.000 0.988 120 S CA 1.630 59.904 58.200 0.123 0.000 0.944 120 S CB -0.262 63.059 63.200 0.202 0.000 0.762 120 S HN 0.738 nan 8.310 nan 0.000 0.526 121 D N 1.172 121.610 120.400 0.063 0.000 2.348 121 D HA -0.033 4.610 4.640 0.005 0.000 0.216 121 D C 0.206 176.521 176.300 0.024 0.000 0.970 121 D CA 0.132 54.154 54.000 0.038 0.000 0.889 121 D CB -1.015 39.803 40.800 0.029 0.000 0.912 121 D HN 0.465 nan 8.370 nan 0.000 0.524 122 D N 1.138 121.554 120.400 0.027 0.000 2.487 122 D HA -0.005 4.638 4.640 0.005 0.000 0.243 122 D C -1.529 174.774 176.300 0.006 0.000 1.154 122 D CA -1.161 52.849 54.000 0.016 0.000 0.876 122 D CB 1.426 42.238 40.800 0.020 0.000 1.161 122 D HN -0.113 nan 8.370 nan 0.000 0.478 123 P HA -0.117 nan 4.420 nan 0.000 0.218 123 P C 1.294 178.581 177.300 -0.022 0.000 1.148 123 P CA 0.386 63.478 63.100 -0.013 0.000 0.822 123 P CB 0.140 31.833 31.700 -0.012 0.000 0.784 124 L N -1.022 120.192 121.223 -0.015 0.000 2.109 124 L HA -0.061 4.282 4.340 0.005 0.000 0.207 124 L C 2.163 179.016 176.870 -0.029 0.000 1.086 124 L CA 1.577 56.405 54.840 -0.020 0.000 0.760 124 L CB -0.928 41.127 42.059 -0.008 0.000 0.910 124 L HN -0.136 nan 8.230 nan 0.000 0.437 125 I N -0.934 119.627 120.570 -0.015 0.000 2.252 125 I HA -0.295 3.878 4.170 0.005 0.000 0.245 125 I C 2.600 178.696 176.117 -0.036 0.000 1.102 125 I CA 1.100 62.391 61.300 -0.014 0.000 1.385 125 I CB -0.260 37.750 38.000 0.015 0.000 1.064 125 I HN 0.227 nan 8.210 nan 0.000 0.414 126 R N 0.920 121.402 120.500 -0.030 0.000 2.083 126 R HA -0.180 4.163 4.340 0.005 0.000 0.237 126 R C 2.326 178.565 176.300 -0.101 0.000 1.137 126 R CA 1.500 57.572 56.100 -0.048 0.000 0.951 126 R CB -0.234 30.048 30.300 -0.030 0.000 0.851 126 R HN 0.326 nan 8.270 nan 0.000 0.434 127 K N 0.203 120.541 120.400 -0.104 0.000 2.032 127 K HA -0.143 4.180 4.320 0.005 0.000 0.209 127 K C 2.343 178.805 176.600 -0.230 0.000 1.048 127 K CA 1.906 58.099 56.287 -0.157 0.000 0.927 127 K CB -0.205 32.224 32.500 -0.118 0.000 0.712 127 K HN 0.223 nan 8.250 nan 0.000 0.441 128 S N 0.625 116.218 115.700 -0.179 0.000 2.383 128 S HA -0.093 4.380 4.470 0.005 0.000 0.227 128 S C 2.157 176.570 174.600 -0.311 0.000 1.026 128 S CA 1.139 59.214 58.200 -0.207 0.000 0.981 128 S CB -0.472 62.662 63.200 -0.110 0.000 0.818 128 S HN 0.036 nan 8.310 nan 0.000 0.472 129 V N 1.555 121.300 119.914 -0.282 0.000 2.488 129 V HA -0.038 4.085 4.120 0.005 0.000 0.246 129 V C 2.897 178.734 176.094 -0.428 0.000 1.046 129 V CA 1.794 63.856 62.300 -0.396 0.000 1.053 129 V CB -0.863 30.850 31.823 -0.183 0.000 0.679 129 V HN 0.458 nan 8.190 nan 0.000 0.458 130 Q N 0.290 119.906 119.800 -0.305 0.000 2.119 130 Q HA -0.203 4.140 4.340 0.005 0.000 0.201 130 Q C 2.203 177.956 176.000 -0.411 0.000 0.972 130 Q CA 1.766 57.400 55.803 -0.281 0.000 0.847 130 Q CB -0.312 28.300 28.738 -0.209 0.000 0.903 130 Q HN 0.670 nan 8.270 nan 0.000 0.433 131 Q N -0.719 118.721 119.800 -0.600 0.000 2.061 131 Q HA -0.178 4.165 4.340 0.005 0.000 0.204 131 Q C 2.027 177.701 176.000 -0.543 0.000 0.984 131 Q CA 1.607 56.836 55.803 -0.956 0.000 0.846 131 Q CB -0.342 27.538 28.738 -1.429 0.000 0.902 131 Q HN 0.519 nan 8.270 nan 0.000 0.421 132 A N 0.721 123.209 122.820 -0.554 0.000 1.972 132 A HA -0.169 4.154 4.320 0.005 0.000 0.219 132 A C 2.006 179.311 177.584 -0.465 0.000 1.169 132 A CA 1.080 52.714 52.037 -0.671 0.000 0.635 132 A CB -0.618 17.541 19.000 -1.401 0.000 0.810 132 A HN 0.325 nan 8.150 nan 0.000 0.446 133 I N -0.535 119.796 120.570 -0.398 0.000 2.226 133 I HA -0.216 3.957 4.170 0.005 0.000 0.245 133 I C 2.315 178.406 176.117 -0.043 0.000 1.100 133 I CA 1.121 62.344 61.300 -0.129 0.000 1.374 133 I CB -0.365 37.590 38.000 -0.076 0.000 1.057 133 I HN 0.155 nan 8.210 nan 0.000 0.413 134 V N 0.821 120.703 119.914 -0.055 0.000 2.343 134 V HA -0.289 3.834 4.120 0.005 0.000 0.247 134 V C 2.099 178.257 176.094 0.107 0.000 1.051 134 V CA 1.965 64.299 62.300 0.058 0.000 1.036 134 V CB -0.675 31.230 31.823 0.137 0.000 0.654 134 V HN 0.395 nan 8.190 nan 0.000 0.451 135 D N -0.151 120.317 120.400 0.113 0.000 2.104 135 D HA -0.155 4.488 4.640 0.005 0.000 0.194 135 D C 2.262 178.328 176.300 -0.390 0.000 0.994 135 D CA 1.219 55.221 54.000 0.003 0.000 0.830 135 D CB -0.205 40.742 40.800 0.245 0.000 0.959 135 D HN 0.441 nan 8.370 nan 0.000 0.452 136 E N 0.548 120.663 120.200 -0.141 0.000 2.106 136 E HA -0.054 4.299 4.350 0.005 0.000 0.192 136 E C 2.227 178.856 176.600 0.048 0.000 0.984 136 E CA 0.346 56.739 56.400 -0.012 0.000 0.806 136 E CB -0.332 29.486 29.700 0.197 0.000 0.750 136 E HN 0.115 nan 8.360 nan 0.000 0.458 137 S N 0.868 116.611 115.700 0.071 0.000 2.374 137 S HA -0.162 4.311 4.470 0.005 0.000 0.227 137 S C 1.648 176.353 174.600 0.174 0.000 1.037 137 S CA 1.171 59.438 58.200 0.112 0.000 1.024 137 S CB -0.349 62.913 63.200 0.103 0.000 0.861 137 S HN 0.278 nan 8.310 nan 0.000 0.456 138 F N 1.635 121.596 119.950 0.018 0.000 2.234 138 F HA 0.008 4.536 4.527 0.003 0.000 0.296 138 F C 2.049 177.975 175.800 0.209 0.000 1.089 138 F CA 1.190 59.254 58.000 0.106 0.000 1.343 138 F CB -0.467 38.570 39.000 0.062 0.000 1.040 138 F HN 0.319 nan 8.300 nan 0.000 0.498 139 H N -1.284 117.830 119.070 0.073 0.000 2.319 139 H HA -0.169 4.387 4.556 0.001 0.000 0.299 139 H C 2.135 177.480 175.328 0.028 0.000 1.092 139 H CA 1.554 57.544 56.048 -0.098 0.000 1.302 139 H CB -0.479 29.119 29.762 -0.274 0.000 1.373 139 H HN 0.178 nan 8.280 nan 0.000 0.497 140 T N 0.495 115.153 114.554 0.173 0.000 2.684 140 T HA -0.266 4.087 4.350 0.005 0.000 0.267 140 T C 1.715 176.455 174.700 0.067 0.000 1.036 140 T CA 1.669 63.837 62.100 0.114 0.000 1.148 140 T CB -0.611 68.312 68.868 0.092 0.000 0.863 140 T HN 0.383 nan 8.240 nan 0.000 0.436 141 Y N 1.418 121.667 120.300 -0.085 0.000 2.114 141 Y HA -0.192 4.360 4.550 0.004 0.000 0.282 141 Y C 2.339 178.104 175.900 -0.225 0.000 1.165 141 Y CA 1.456 59.469 58.100 -0.144 0.000 1.148 141 Y CB -0.427 37.949 38.460 -0.140 0.000 0.972 141 Y HN 0.148 nan 8.280 nan 0.000 0.504 142 M N -1.007 118.339 119.600 -0.424 0.000 2.086 142 M HA -0.251 4.232 4.480 0.005 0.000 0.261 142 M C 2.200 178.277 176.300 -0.372 0.000 1.067 142 M CA 1.767 56.775 55.300 -0.486 0.000 1.116 142 M CB -0.660 31.646 32.600 -0.490 0.000 1.348 142 M HN 0.403 nan 8.290 nan 0.000 0.407 143 H N -0.604 118.370 119.070 -0.160 0.000 2.387 143 H HA -0.140 4.419 4.556 0.005 0.000 0.299 143 H C 2.064 177.272 175.328 -0.200 0.000 1.090 143 H CA 1.692 57.646 56.048 -0.157 0.000 1.332 143 H CB -0.406 29.255 29.762 -0.167 0.000 1.386 143 H HN 0.452 nan 8.280 nan 0.000 0.516 144 M N 0.801 120.335 119.600 -0.109 0.000 2.080 144 M HA -0.160 4.323 4.480 0.005 0.000 0.260 144 M C 2.082 178.242 176.300 -0.233 0.000 1.068 144 M CA 1.461 56.669 55.300 -0.153 0.000 1.109 144 M CB -0.111 32.410 32.600 -0.132 0.000 1.342 144 M HN 0.131 nan 8.290 nan 0.000 0.405 145 L N 0.171 121.185 121.223 -0.348 0.000 2.042 145 L HA -0.199 4.144 4.340 0.005 0.000 0.210 145 L C 2.821 179.445 176.870 -0.409 0.000 1.076 145 L CA 1.295 55.874 54.840 -0.436 0.000 0.749 145 L CB -1.217 40.516 42.059 -0.544 0.000 0.893 145 L HN 0.456 nan 8.230 nan 0.000 0.432 146 A N 0.570 123.280 122.820 -0.183 0.000 1.892 146 A HA -0.235 4.088 4.320 0.005 0.000 0.218 146 A C 2.198 179.779 177.584 -0.006 0.000 1.188 146 A CA 1.909 53.994 52.037 0.080 0.000 0.631 146 A CB -0.744 18.359 19.000 0.172 0.000 0.822 146 A HN 0.371 nan 8.150 nan 0.000 0.447 147 I N -0.410 120.078 120.570 -0.136 0.000 2.179 147 I HA -0.232 3.941 4.170 0.005 0.000 0.242 147 I C 2.003 178.047 176.117 -0.122 0.000 1.088 147 I CA 1.538 62.757 61.300 -0.134 0.000 1.357 147 I CB -0.471 37.434 38.000 -0.159 0.000 1.051 147 I HN 0.258 nan 8.210 nan 0.000 0.409 148 D N 0.592 120.878 120.400 -0.191 0.000 2.097 148 D HA -0.128 4.515 4.640 0.005 0.000 0.195 148 D C 2.359 178.507 176.300 -0.253 0.000 0.989 148 D CA 1.024 54.902 54.000 -0.203 0.000 0.827 148 D CB -0.214 40.450 40.800 -0.226 0.000 0.966 148 D HN 0.128 nan 8.370 nan 0.000 0.456 149 R N 0.329 120.574 120.500 -0.425 0.000 2.081 149 R HA -0.025 4.318 4.340 0.005 0.000 0.235 149 R C 2.317 178.468 176.300 -0.249 0.000 1.131 149 R CA 0.872 56.619 56.100 -0.588 0.000 0.960 149 R CB -1.383 28.009 30.300 -1.513 0.000 0.856 149 R HN 0.229 nan 8.270 nan 0.000 0.436 150 T N 1.168 115.717 114.554 -0.007 0.000 2.708 150 T HA -0.078 4.275 4.350 0.005 0.000 0.266 150 T C 1.952 176.704 174.700 0.086 0.000 1.037 150 T CA 1.159 63.376 62.100 0.194 0.000 1.146 150 T CB -0.098 69.025 68.868 0.425 0.000 0.865 150 T HN 0.278 nan 8.240 nan 0.000 0.435 151 R N 0.732 121.245 120.500 0.023 0.000 2.091 151 R HA -0.130 4.213 4.340 0.005 0.000 0.238 151 R C 2.591 178.881 176.300 -0.018 0.000 1.136 151 R CA 1.667 57.770 56.100 0.005 0.000 0.959 151 R CB -0.274 30.011 30.300 -0.025 0.000 0.856 151 R HN 0.569 nan 8.270 nan 0.000 0.437 152 E N 0.950 121.110 120.200 -0.068 0.000 2.017 152 E HA -0.185 4.168 4.350 0.005 0.000 0.193 152 E C 2.016 178.575 176.600 -0.068 0.000 0.997 152 E CA 1.117 57.468 56.400 -0.081 0.000 0.804 152 E CB -0.035 29.586 29.700 -0.131 0.000 0.757 152 E HN 0.236 nan 8.360 nan 0.000 0.448 153 L N 0.223 121.377 121.223 -0.115 0.000 2.141 153 L HA -0.092 4.251 4.340 0.005 0.000 0.209 153 L C 2.482 179.376 176.870 0.039 0.000 1.094 153 L CA 0.717 55.479 54.840 -0.129 0.000 0.763 153 L CB -0.200 41.560 42.059 -0.499 0.000 0.908 153 L HN 0.034 nan 8.230 nan 0.000 0.437 154 R N 0.627 121.176 120.500 0.082 0.000 2.310 154 R HA 0.058 4.401 4.340 0.005 0.000 0.202 154 R C 0.108 176.458 176.300 0.084 0.000 0.933 154 R CA -0.030 56.147 56.100 0.129 0.000 1.054 154 R CB -0.115 30.287 30.300 0.170 0.000 0.985 154 R HN 0.201 nan 8.270 nan 0.000 0.489 155 K N 0.725 121.155 120.400 0.049 0.000 3.244 155 K HA -0.145 4.178 4.320 0.005 0.000 0.270 155 K C -0.668 175.952 176.600 0.034 0.000 1.016 155 K CA 0.452 56.758 56.287 0.032 0.000 0.754 155 K CB -1.588 30.932 32.500 0.034 0.000 1.326 155 K HN 0.208 nan 8.250 nan 0.000 0.465 156 I N 1.130 121.720 120.570 0.033 0.000 2.307 156 I HA 0.047 4.220 4.170 0.005 0.000 0.289 156 I C 1.378 177.503 176.117 0.012 0.000 1.021 156 I CA -0.144 61.175 61.300 0.032 0.000 1.224 156 I CB 1.438 39.465 38.000 0.045 0.000 1.376 156 I HN 0.358 nan 8.210 nan 0.000 0.470 157 S N 3.568 119.274 115.700 0.010 0.000 2.545 157 S HA 0.254 4.727 4.470 0.005 0.000 0.232 157 S C 0.633 175.232 174.600 -0.002 0.000 1.070 157 S CA -0.187 58.013 58.200 0.000 0.000 0.923 157 S CB 0.431 63.632 63.200 0.001 0.000 0.806 157 S HN 0.505 nan 8.310 nan 0.000 0.506 158 E N 1.371 121.572 120.200 0.003 0.000 2.187 158 E HA 0.595 4.948 4.350 0.005 0.000 0.268 158 E C -0.940 175.661 176.600 0.002 0.000 0.896 158 E CA -0.296 56.103 56.400 -0.000 0.000 0.766 158 E CB 2.240 31.941 29.700 0.001 0.000 1.142 158 E HN 0.337 nan 8.360 nan 0.000 0.408 159 R N 3.162 123.660 120.500 -0.004 0.000 2.633 159 R HA 0.282 4.625 4.340 0.005 0.000 0.256 159 R C -2.777 173.516 176.300 -0.012 0.000 1.131 159 R CA -1.148 54.949 56.100 -0.004 0.000 0.994 159 R CB 1.532 31.829 30.300 -0.004 0.000 1.261 159 R HN 0.292 nan 8.270 nan 0.000 0.446 160 P HA 0.297 nan 4.420 nan 0.000 0.284 160 P C -2.238 175.049 177.300 -0.022 0.000 1.253 160 P CA -1.270 61.820 63.100 -0.016 0.000 0.800 160 P CB 1.293 32.986 31.700 -0.013 0.000 0.961 161 P HA -0.146 nan 4.420 nan 0.000 0.225 161 P C 1.025 178.306 177.300 -0.032 0.000 1.156 161 P CA 0.674 63.751 63.100 -0.038 0.000 0.787 161 P CB 0.303 31.976 31.700 -0.044 0.000 0.802 162 Q N -0.853 118.933 119.800 -0.024 0.000 2.341 162 Q HA -0.190 4.153 4.340 0.005 0.000 0.431 162 Q C -1.576 174.413 176.000 -0.018 0.000 0.591 162 Q CA 1.976 57.768 55.803 -0.018 0.000 0.966 162 Q CB -3.033 25.696 28.738 -0.014 0.000 2.454 162 Q HN 0.304 nan 8.270 nan 0.000 0.956 163 P HA 0.152 nan 4.420 nan 0.000 0.271 163 P C -0.595 176.702 177.300 -0.006 0.000 1.220 163 P CA 0.140 63.235 63.100 -0.008 0.000 0.768 163 P CB 0.323 32.019 31.700 -0.006 0.000 0.848 164 E N 2.723 122.928 120.200 0.007 0.000 2.568 164 E HA -0.054 4.299 4.350 0.005 0.000 0.262 164 E C -0.181 176.440 176.600 0.035 0.000 0.961 164 E CA -0.208 56.211 56.400 0.032 0.000 0.945 164 E CB 0.323 30.058 29.700 0.058 0.000 0.924 164 E HN 0.421 nan 8.360 nan 0.000 0.467 165 L N 5.118 126.370 121.223 0.047 0.000 2.615 165 L HA -0.138 4.205 4.340 0.005 0.000 0.284 165 L C 1.618 178.518 176.870 0.049 0.000 1.237 165 L CA 0.034 54.898 54.840 0.041 0.000 0.905 165 L CB 0.703 42.798 42.059 0.060 0.000 1.149 165 L HN 0.651 nan 8.230 nan 0.000 0.499 166 V N 3.452 123.370 119.914 0.006 0.000 2.295 166 V HA -0.278 3.845 4.120 0.005 0.000 0.246 166 V C 2.311 178.402 176.094 -0.005 0.000 1.049 166 V CA 2.608 64.905 62.300 -0.004 0.000 1.024 166 V CB -0.182 31.634 31.823 -0.013 0.000 0.648 166 V HN 1.141 nan 8.190 nan 0.000 0.447 167 T N -2.449 112.079 114.554 -0.043 0.000 2.746 167 T HA -0.309 4.044 4.350 0.005 0.000 0.267 167 T C 1.900 176.673 174.700 0.121 0.000 1.039 167 T CA 2.161 64.250 62.100 -0.018 0.000 1.142 167 T CB -0.933 67.694 68.868 -0.402 0.000 0.866 167 T HN 0.654 nan 8.240 nan 0.000 0.444 168 Y N 2.121 122.399 120.300 -0.036 0.000 2.224 168 Y HA -0.045 4.507 4.550 0.003 0.000 0.289 168 Y C 2.934 178.761 175.900 -0.123 0.000 1.146 168 Y CA 1.479 59.527 58.100 -0.086 0.000 1.182 168 Y CB -0.146 38.274 38.460 -0.066 0.000 0.983 168 Y HN 0.130 nan 8.280 nan 0.000 0.524 169 R N 0.354 120.785 120.500 -0.115 0.000 2.080 169 R HA -0.176 4.167 4.340 0.005 0.000 0.236 169 R C 2.409 178.567 176.300 -0.236 0.000 1.137 169 R CA 1.619 57.607 56.100 -0.185 0.000 0.943 169 R CB -0.274 29.985 30.300 -0.068 0.000 0.846 169 R HN 0.151 nan 8.270 nan 0.000 0.431 170 R N 0.640 121.058 120.500 -0.136 0.000 2.103 170 R HA -0.193 4.150 4.340 0.005 0.000 0.242 170 R C 2.375 178.479 176.300 -0.327 0.000 1.142 170 R CA 1.772 57.818 56.100 -0.091 0.000 0.960 170 R CB -0.843 29.540 30.300 0.138 0.000 0.858 170 R HN 0.395 nan 8.270 nan 0.000 0.439 171 L N 0.763 121.614 121.223 -0.619 0.000 1.989 171 L HA -0.221 4.122 4.340 0.005 0.000 0.211 171 L C 2.624 179.055 176.870 -0.731 0.000 1.071 171 L CA 1.557 55.737 54.840 -1.101 0.000 0.749 171 L CB -0.199 41.155 42.059 -1.176 0.000 0.890 171 L HN 0.137 nan 8.230 nan 0.000 0.431 172 R N -0.689 119.389 120.500 -0.702 0.000 2.127 172 R HA -0.173 4.170 4.340 0.005 0.000 0.238 172 R C 2.315 178.414 176.300 -0.334 0.000 1.134 172 R CA 1.417 57.203 56.100 -0.523 0.000 0.975 172 R CB -0.267 29.712 30.300 -0.535 0.000 0.865 172 R HN 0.477 nan 8.270 nan 0.000 0.447 173 R N 0.004 120.325 120.500 -0.299 0.000 2.070 173 R HA -0.095 4.248 4.340 0.005 0.000 0.233 173 R C 2.313 178.507 176.300 -0.177 0.000 1.137 173 R CA 1.516 57.502 56.100 -0.192 0.000 0.945 173 R CB -0.645 29.571 30.300 -0.141 0.000 0.845 173 R HN 0.052 nan 8.270 nan 0.000 0.430 174 V N 1.755 121.537 119.914 -0.220 0.000 2.407 174 V HA -0.208 3.915 4.120 0.005 0.000 0.248 174 V C 2.313 178.301 176.094 -0.177 0.000 1.055 174 V CA 1.581 63.777 62.300 -0.173 0.000 1.049 174 V CB -0.383 31.328 31.823 -0.187 0.000 0.662 174 V HN 0.299 nan 8.190 nan 0.000 0.455 175 L N -0.290 120.794 121.223 -0.233 0.000 2.179 175 L HA -0.033 4.310 4.340 0.005 0.000 0.208 175 L C 2.597 179.375 176.870 -0.153 0.000 1.096 175 L CA 1.125 55.849 54.840 -0.194 0.000 0.779 175 L CB -0.591 41.337 42.059 -0.219 0.000 0.922 175 L HN 0.361 nan 8.230 nan 0.000 0.443 176 A N -0.836 121.895 122.820 -0.148 0.000 2.070 176 A HA -0.177 4.146 4.320 0.005 0.000 0.220 176 A C 1.462 178.990 177.584 -0.094 0.000 1.159 176 A CA 1.447 53.415 52.037 -0.115 0.000 0.656 176 A CB -0.238 18.696 19.000 -0.110 0.000 0.800 176 A HN 0.326 nan 8.150 nan 0.000 0.453 177 D N -1.001 119.342 120.400 -0.095 0.000 2.388 177 D HA 0.220 4.863 4.640 0.005 0.000 0.221 177 D C -0.220 176.025 176.300 -0.091 0.000 1.133 177 D CA 0.223 54.176 54.000 -0.079 0.000 0.831 177 D CB 0.204 40.966 40.800 -0.065 0.000 0.962 177 D HN 0.398 nan 8.370 nan 0.000 0.502 178 M N 1.690 121.222 119.600 -0.114 0.000 2.055 178 M HA 0.195 4.678 4.480 0.005 0.000 0.346 178 M C -1.649 174.568 176.300 -0.138 0.000 1.074 178 M CA -1.673 53.539 55.300 -0.147 0.000 1.009 178 M CB 2.546 35.035 32.600 -0.185 0.000 1.423 178 M HN -0.265 nan 8.290 nan 0.000 0.410 179 P HA -0.007 nan 4.420 nan 0.000 0.231 179 P C -0.417 176.816 177.300 -0.111 0.000 1.168 179 P CA 0.821 63.864 63.100 -0.094 0.000 0.779 179 P CB 0.362 32.024 31.700 -0.063 0.000 0.844 180 E N 0.422 120.507 120.200 -0.192 0.000 2.081 180 E HA 0.080 4.433 4.350 0.005 0.000 0.276 180 E C 0.805 177.221 176.600 -0.307 0.000 0.950 180 E CA -0.345 55.912 56.400 -0.239 0.000 0.776 180 E CB 1.125 30.617 29.700 -0.347 0.000 1.094 180 E HN -0.145 nan 8.360 nan 0.000 0.402 181 Q N 5.066 124.789 119.800 -0.129 0.000 2.156 181 Q HA -0.218 4.125 4.340 0.005 0.000 0.211 181 Q C 1.662 177.629 176.000 -0.055 0.000 0.995 181 Q CA 2.327 58.086 55.803 -0.075 0.000 0.877 181 Q CB -0.120 28.614 28.738 -0.006 0.000 0.920 181 Q HN 0.843 nan 8.270 nan 0.000 0.416 182 W N -0.021 121.269 121.300 -0.018 0.000 2.363 182 W HA -0.124 4.536 4.660 0.000 0.000 0.296 182 W C 1.401 177.947 176.519 0.044 0.000 1.212 182 W CA 1.218 58.557 57.345 -0.010 0.000 1.260 182 W CB -0.717 28.742 29.460 -0.002 0.000 1.131 182 W HN 0.337 nan 8.180 nan 0.000 0.530 183 E N 0.968 120.631 120.200 -0.894 0.000 2.106 183 E HA -0.165 4.188 4.350 0.005 0.000 0.192 183 E C 2.449 178.889 176.600 -0.266 0.000 0.984 183 E CA 1.276 57.185 56.400 -0.817 0.000 0.806 183 E CB -0.128 28.880 29.700 -1.153 0.000 0.750 183 E HN 0.190 nan 8.360 nan 0.000 0.458 184 R N 0.561 120.931 120.500 -0.218 0.000 2.081 184 R HA -0.139 4.204 4.340 0.005 0.000 0.235 184 R C 1.875 178.179 176.300 0.006 0.000 1.131 184 R CA 1.487 57.526 56.100 -0.101 0.000 0.960 184 R CB -0.234 30.005 30.300 -0.103 0.000 0.856 184 R HN 0.217 nan 8.270 nan 0.000 0.436 185 D N 0.683 121.116 120.400 0.055 0.000 2.123 185 D HA -0.148 4.495 4.640 0.005 0.000 0.196 185 D C 1.898 178.424 176.300 0.376 0.000 0.992 185 D CA 0.983 55.093 54.000 0.183 0.000 0.833 185 D CB -0.106 40.741 40.800 0.080 0.000 0.954 185 D HN 0.104 nan 8.370 nan 0.000 0.455 186 I N 1.050 121.824 120.570 0.341 0.000 2.179 186 I HA -0.209 3.964 4.170 0.005 0.000 0.242 186 I C 2.470 178.709 176.117 0.203 0.000 1.088 186 I CA 0.835 62.321 61.300 0.310 0.000 1.357 186 I CB -1.298 36.881 38.000 0.299 0.000 1.051 186 I HN -0.096 nan 8.210 nan 0.000 0.409 187 A N 0.967 123.881 122.820 0.156 0.000 1.865 187 A HA -0.162 4.161 4.320 0.005 0.000 0.217 187 A C 2.555 180.264 177.584 0.208 0.000 1.191 187 A CA 2.101 54.244 52.037 0.176 0.000 0.623 187 A CB -1.091 17.947 19.000 0.063 0.000 0.826 187 A HN 0.230 nan 8.150 nan 0.000 0.444 188 V N 0.167 120.162 119.914 0.135 0.000 2.231 188 V HA -0.329 3.794 4.120 0.005 0.000 0.250 188 V C 2.505 178.689 176.094 0.149 0.000 1.058 188 V CA 2.183 64.563 62.300 0.134 0.000 1.022 188 V CB -0.909 30.972 31.823 0.097 0.000 0.640 188 V HN 0.621 nan 8.190 nan 0.000 0.445 189 L N -0.295 121.018 121.223 0.149 0.000 1.990 189 L HA -0.227 4.116 4.340 0.005 0.000 0.213 189 L C 2.476 179.359 176.870 0.022 0.000 1.072 189 L CA 2.060 56.939 54.840 0.064 0.000 0.755 189 L CB -0.295 41.758 42.059 -0.011 0.000 0.889 189 L HN 0.234 nan 8.230 nan 0.000 0.432 190 V N -1.288 118.666 119.914 0.066 0.000 2.295 190 V HA -0.343 3.780 4.120 0.005 0.000 0.246 190 V C 2.170 178.264 176.094 -0.001 0.000 1.049 190 V CA 1.988 64.300 62.300 0.020 0.000 1.024 190 V CB -0.669 31.188 31.823 0.056 0.000 0.648 190 V HN 0.606 nan 8.190 nan 0.000 0.447 191 W N 0.810 122.076 121.300 -0.055 0.000 2.358 191 W HA -0.126 4.540 4.660 0.010 0.000 0.303 191 W C 2.385 178.825 176.519 -0.130 0.000 1.208 191 W CA 1.824 59.143 57.345 -0.042 0.000 1.274 191 W CB -0.682 28.815 29.460 0.061 0.000 1.138 191 W HN 0.400 nan 8.180 nan 0.000 0.515 192 G N 0.175 109.026 108.800 0.085 0.000 2.440 192 G HA2 -0.235 3.728 3.960 0.005 0.000 0.218 192 G HA3 -0.235 3.728 3.960 0.005 0.000 0.218 192 G C 1.658 176.420 174.900 -0.231 0.000 1.154 192 G CA 1.581 46.611 45.100 -0.117 0.000 0.767 192 G HN 0.295 nan 8.290 nan 0.000 0.552 193 A N 0.038 122.745 122.820 -0.188 0.000 1.898 193 A HA 0.102 4.425 4.320 0.005 0.000 0.216 193 A C 2.613 180.045 177.584 -0.254 0.000 1.181 193 A CA 1.813 53.741 52.037 -0.181 0.000 0.620 193 A CB -0.605 18.315 19.000 -0.132 0.000 0.819 193 A HN 0.253 nan 8.150 nan 0.000 0.442 194 V N -0.076 119.603 119.914 -0.392 0.000 2.307 194 V HA -0.230 3.893 4.120 0.005 0.000 0.245 194 V C 3.071 178.706 176.094 -0.765 0.000 1.045 194 V CA 1.828 63.774 62.300 -0.590 0.000 1.024 194 V CB -1.292 30.064 31.823 -0.778 0.000 0.651 194 V HN 0.611 nan 8.190 nan 0.000 0.449 195 A N -0.381 121.913 122.820 -0.876 0.000 1.948 195 A HA -0.248 4.075 4.320 0.005 0.000 0.220 195 A C 2.136 179.582 177.584 -0.230 0.000 1.177 195 A CA 1.961 53.646 52.037 -0.586 0.000 0.636 195 A CB -0.365 18.523 19.000 -0.187 0.000 0.815 195 A HN 0.562 nan 8.150 nan 0.000 0.449 196 E N -0.964 119.136 120.200 -0.167 0.000 2.385 196 E HA -0.040 4.313 4.350 0.005 0.000 0.194 196 E C 1.727 178.334 176.600 0.012 0.000 1.013 196 E CA 1.308 57.715 56.400 0.011 0.000 0.866 196 E CB -0.150 29.609 29.700 0.098 0.000 0.832 196 E HN 0.834 nan 8.360 nan 0.000 0.500 197 T N -2.756 111.742 114.554 -0.092 0.000 3.023 197 T HA 0.135 4.489 4.350 0.005 0.000 0.253 197 T C 0.928 175.550 174.700 -0.130 0.000 1.038 197 T CA -0.316 61.740 62.100 -0.072 0.000 0.962 197 T CB -0.235 68.593 68.868 -0.066 0.000 1.018 197 T HN -0.077 nan 8.240 nan 0.000 0.521 198 C N 2.471 121.628 119.300 -0.238 0.000 2.294 198 C HA 0.598 5.061 4.460 0.005 0.000 0.319 198 C C 0.234 175.118 174.990 -0.176 0.000 1.164 198 C CA -1.593 57.208 59.018 -0.362 0.000 1.497 198 C CB -1.068 26.238 27.740 -0.723 0.000 2.061 198 C HN 0.560 nan 8.230 nan 0.000 0.438 199 I N 3.740 124.288 120.570 -0.037 0.000 2.396 199 I HA 0.088 4.261 4.170 0.005 0.000 0.289 199 I C 0.683 176.877 176.117 0.128 0.000 1.056 199 I CA 0.194 61.538 61.300 0.075 0.000 1.365 199 I CB 0.207 38.314 38.000 0.179 0.000 1.407 199 I HN 0.615 nan 8.210 nan 0.000 0.509 200 N N 4.960 123.696 118.700 0.058 0.000 2.292 200 N HA -0.060 4.683 4.740 0.005 0.000 0.258 200 N C 0.887 176.348 175.510 -0.083 0.000 1.261 200 N CA 0.492 53.575 53.050 0.056 0.000 0.845 200 N CB 1.192 39.729 38.487 0.084 0.000 1.064 200 N HN 0.771 nan 8.380 nan 0.000 0.471 201 A N 5.201 127.992 122.820 -0.048 0.000 1.933 201 A HA -0.130 4.193 4.320 0.005 0.000 0.218 201 A C 2.294 179.548 177.584 -0.550 0.000 1.175 201 A CA 1.035 52.847 52.037 -0.374 0.000 0.628 201 A CB -0.447 18.586 19.000 0.055 0.000 0.814 201 A HN 0.779 nan 8.150 nan 0.000 0.444 202 L N -1.156 119.895 121.223 -0.286 0.000 2.042 202 L HA -0.207 4.136 4.340 0.005 0.000 0.210 202 L C 2.580 179.191 176.870 -0.431 0.000 1.076 202 L CA 1.321 55.950 54.840 -0.352 0.000 0.749 202 L CB -0.725 41.160 42.059 -0.290 0.000 0.893 202 L HN 0.454 nan 8.230 nan 0.000 0.432 203 L N 0.391 121.441 121.223 -0.289 0.000 2.012 203 L HA -0.188 4.155 4.340 0.005 0.000 0.210 203 L C 2.629 179.331 176.870 -0.281 0.000 1.073 203 L CA 2.207 56.933 54.840 -0.189 0.000 0.748 203 L CB -0.709 41.281 42.059 -0.115 0.000 0.891 203 L HN 0.157 nan 8.230 nan 0.000 0.431 204 A N -0.997 121.531 122.820 -0.487 0.000 1.897 204 A HA -0.079 4.244 4.320 0.005 0.000 0.215 204 A C 2.250 179.541 177.584 -0.488 0.000 1.181 204 A CA 1.598 53.325 52.037 -0.518 0.000 0.620 204 A CB -0.765 17.710 19.000 -0.876 0.000 0.821 204 A HN 0.485 nan 8.150 nan 0.000 0.443 205 L N -0.621 120.230 121.223 -0.620 0.000 2.093 205 L HA -0.140 4.203 4.340 0.005 0.000 0.208 205 L C 2.472 179.150 176.870 -0.319 0.000 1.085 205 L CA 0.879 55.454 54.840 -0.442 0.000 0.755 205 L CB -0.455 41.343 42.059 -0.435 0.000 0.904 205 L HN 0.374 nan 8.230 nan 0.000 0.435 206 L N -0.669 120.361 121.223 -0.322 0.000 2.072 206 L HA -0.099 4.244 4.340 0.005 0.000 0.205 206 L C 2.913 179.689 176.870 -0.155 0.000 1.079 206 L CA 0.917 55.608 54.840 -0.248 0.000 0.752 206 L CB -0.809 41.116 42.059 -0.224 0.000 0.906 206 L HN 0.180 nan 8.230 nan 0.000 0.436 207 A N 1.542 124.287 122.820 -0.124 0.000 1.927 207 A HA -0.258 4.065 4.320 0.005 0.000 0.220 207 A C 2.237 179.777 177.584 -0.074 0.000 1.185 207 A CA 2.360 54.356 52.037 -0.069 0.000 0.639 207 A CB -0.646 18.322 19.000 -0.053 0.000 0.820 207 A HN 0.617 nan 8.150 nan 0.000 0.451 208 R N -0.709 119.733 120.500 -0.097 0.000 2.359 208 R HA 0.195 4.538 4.340 0.005 0.000 0.231 208 R C -0.257 175.990 176.300 -0.089 0.000 0.913 208 R CA 0.202 56.258 56.100 -0.074 0.000 1.075 208 R CB -0.141 30.128 30.300 -0.051 0.000 1.087 208 R HN 0.300 nan 8.270 nan 0.000 0.515 209 D N 0.949 121.278 120.400 -0.119 0.000 2.295 209 D HA 0.161 4.804 4.640 0.005 0.000 0.248 209 D C 0.123 176.350 176.300 -0.122 0.000 1.154 209 D CA -0.058 53.864 54.000 -0.130 0.000 0.857 209 D CB 1.735 42.430 40.800 -0.174 0.000 1.117 209 D HN 0.326 nan 8.370 nan 0.000 0.468 210 A N 2.806 125.564 122.820 -0.104 0.000 2.251 210 A HA -0.012 4.311 4.320 0.005 0.000 0.209 210 A C 1.678 179.196 177.584 -0.111 0.000 1.187 210 A CA 0.704 52.682 52.037 -0.099 0.000 0.823 210 A CB -0.061 18.894 19.000 -0.075 0.000 0.846 210 A HN 0.628 nan 8.150 nan 0.000 0.486 211 T N -1.812 112.669 114.554 -0.121 0.000 3.015 211 T HA 0.319 4.672 4.350 0.005 0.000 0.250 211 T C 0.892 175.499 174.700 -0.155 0.000 1.057 211 T CA 0.338 62.366 62.100 -0.121 0.000 1.066 211 T CB -0.633 68.175 68.868 -0.099 0.000 0.959 211 T HN 0.492 nan 8.240 nan 0.000 0.488 212 I N -0.952 119.503 120.570 -0.193 0.000 3.078 212 I HA 0.457 4.630 4.170 0.005 0.000 0.318 212 I C -0.096 175.814 176.117 -0.346 0.000 1.016 212 I CA -1.426 59.718 61.300 -0.260 0.000 1.130 212 I CB 0.585 38.419 38.000 -0.276 0.000 1.397 212 I HN -0.144 nan 8.210 nan 0.000 0.570 213 Q N 2.362 121.841 119.800 -0.535 0.000 2.304 213 Q HA 0.010 4.353 4.340 0.005 0.000 0.315 213 Q C -1.668 174.044 176.000 -0.480 0.000 1.075 213 Q CA -0.804 54.624 55.803 -0.625 0.000 0.988 213 Q CB 0.394 28.470 28.738 -1.103 0.000 1.146 213 Q HN 0.488 nan 8.270 nan 0.000 0.383 214 P HA -0.172 nan 4.420 nan 0.000 0.220 214 P C 1.245 178.402 177.300 -0.238 0.000 1.148 214 P CA 1.271 64.222 63.100 -0.248 0.000 0.803 214 P CB -0.008 31.570 31.700 -0.204 0.000 0.782 215 M N -1.991 117.406 119.600 -0.339 0.000 2.319 215 M HA -0.086 4.397 4.480 0.005 0.000 0.265 215 M C 1.580 177.862 176.300 -0.031 0.000 1.068 215 M CA 1.813 56.917 55.300 -0.328 0.000 1.118 215 M CB -2.286 29.762 32.600 -0.920 0.000 1.395 215 M HN -0.027 nan 8.290 nan 0.000 0.435 216 H N 1.820 120.723 119.070 -0.278 0.000 2.363 216 H HA 0.034 4.593 4.556 0.005 0.000 0.301 216 H C 2.632 177.884 175.328 -0.126 0.000 1.074 216 H CA 2.103 57.976 56.048 -0.292 0.000 1.354 216 H CB -0.743 28.510 29.762 -0.848 0.000 1.397 216 H HN 0.653 nan 8.280 nan 0.000 0.516 217 S N 0.270 115.947 115.700 -0.039 0.000 2.436 217 S HA -0.066 4.407 4.470 0.005 0.000 0.228 217 S C 2.150 176.745 174.600 -0.008 0.000 1.014 217 S CA 0.693 58.866 58.200 -0.044 0.000 0.950 217 S CB -0.476 62.666 63.200 -0.097 0.000 0.784 217 S HN 0.210 nan 8.310 nan 0.000 0.504 218 L N 1.964 123.177 121.223 -0.017 0.000 1.976 218 L HA 0.131 4.474 4.340 0.005 0.000 0.209 218 L C 2.297 179.206 176.870 0.065 0.000 1.071 218 L CA 1.641 56.486 54.840 0.008 0.000 0.746 218 L CB -0.820 41.225 42.059 -0.025 0.000 0.890 218 L HN 0.332 nan 8.230 nan 0.000 0.432 219 I N -0.317 120.307 120.570 0.089 0.000 2.145 219 I HA -0.410 3.763 4.170 0.005 0.000 0.244 219 I C 2.383 178.597 176.117 0.161 0.000 1.075 219 I CA 2.144 63.507 61.300 0.106 0.000 1.332 219 I CB -0.876 37.181 38.000 0.095 0.000 1.033 219 I HN 0.556 nan 8.210 nan 0.000 0.410 220 T N -2.999 111.674 114.554 0.199 0.000 2.857 220 T HA -0.113 4.240 4.350 0.005 0.000 0.266 220 T C 1.783 176.555 174.700 0.119 0.000 1.048 220 T CA 1.608 63.832 62.100 0.205 0.000 1.139 220 T CB -0.796 68.162 68.868 0.151 0.000 0.874 220 T HN 0.237 nan 8.240 nan 0.000 0.455 221 T N 2.493 117.095 114.554 0.079 0.000 2.746 221 T HA 0.094 4.448 4.350 0.005 0.000 0.267 221 T C 1.890 176.644 174.700 0.090 0.000 1.039 221 T CA 1.157 63.291 62.100 0.058 0.000 1.142 221 T CB -0.510 68.378 68.868 0.033 0.000 0.866 221 T HN 0.280 nan 8.240 nan 0.000 0.444 222 L N -0.275 121.021 121.223 0.122 0.000 2.093 222 L HA -0.082 4.261 4.340 0.005 0.000 0.208 222 L C 2.525 179.512 176.870 0.194 0.000 1.085 222 L CA 1.466 56.400 54.840 0.158 0.000 0.755 222 L CB -0.520 41.660 42.059 0.200 0.000 0.904 222 L HN 0.435 nan 8.230 nan 0.000 0.435 223 H N -0.633 118.462 119.070 0.042 0.000 2.395 223 H HA -0.177 4.381 4.556 0.003 0.000 0.299 223 H C 2.240 177.518 175.328 -0.083 0.000 1.070 223 H CA 0.861 56.838 56.048 -0.117 0.000 1.356 223 H CB 0.378 30.101 29.762 -0.064 0.000 1.401 223 H HN 0.123 nan 8.280 nan 0.000 0.524 224 L N 1.387 122.659 121.223 0.082 0.000 2.042 224 L HA -0.172 4.171 4.340 0.005 0.000 0.210 224 L C 2.377 179.275 176.870 0.047 0.000 1.076 224 L CA 1.478 56.331 54.840 0.020 0.000 0.749 224 L CB -0.577 41.488 42.059 0.011 0.000 0.893 224 L HN 0.190 nan 8.230 nan 0.000 0.432 225 R N -0.401 120.140 120.500 0.069 0.000 2.094 225 R HA -0.192 4.151 4.340 0.005 0.000 0.239 225 R C 1.946 178.282 176.300 0.059 0.000 1.137 225 R CA 1.834 57.974 56.100 0.066 0.000 0.943 225 R CB -0.734 29.609 30.300 0.071 0.000 0.850 225 R HN 0.451 nan 8.270 nan 0.000 0.433 226 D N 0.153 120.602 120.400 0.082 0.000 2.117 226 D HA -0.159 4.484 4.640 0.005 0.000 0.197 226 D C 1.813 177.957 176.300 -0.259 0.000 0.987 226 D CA 1.147 55.153 54.000 0.010 0.000 0.829 226 D CB -0.185 40.760 40.800 0.242 0.000 0.961 226 D HN 0.179 nan 8.370 nan 0.000 0.460 227 E N 0.078 120.214 120.200 -0.108 0.000 2.150 227 E HA -0.098 4.255 4.350 0.005 0.000 0.193 227 E C 1.825 178.438 176.600 0.022 0.000 0.985 227 E CA 1.127 57.487 56.400 -0.065 0.000 0.814 227 E CB -0.179 29.526 29.700 0.008 0.000 0.752 227 E HN 0.106 nan 8.360 nan 0.000 0.466 228 T N 0.121 114.694 114.554 0.032 0.000 2.684 228 T HA -0.216 4.137 4.350 0.005 0.000 0.267 228 T C 1.845 176.596 174.700 0.085 0.000 1.036 228 T CA 1.650 63.788 62.100 0.063 0.000 1.148 228 T CB -0.540 68.365 68.868 0.061 0.000 0.863 228 T HN 0.348 nan 8.240 nan 0.000 0.436 229 A N 1.059 123.929 122.820 0.084 0.000 1.933 229 A HA -0.151 4.172 4.320 0.005 0.000 0.218 229 A C 1.933 179.660 177.584 0.239 0.000 1.175 229 A CA 1.613 53.737 52.037 0.144 0.000 0.628 229 A CB -0.954 18.148 19.000 0.170 0.000 0.814 229 A HN 0.730 nan 8.150 nan 0.000 0.444 230 H N -1.090 118.078 119.070 0.164 0.000 2.387 230 H HA -0.101 4.453 4.556 -0.004 0.000 0.299 230 H C 2.402 177.826 175.328 0.160 0.000 1.099 230 H CA 0.371 56.529 56.048 0.183 0.000 1.315 230 H CB -0.053 29.881 29.762 0.286 0.000 1.380 230 H HN 0.555 nan 8.280 nan 0.000 0.513 231 G N 0.001 108.948 108.800 0.244 0.000 2.418 231 G HA2 -0.258 3.705 3.960 0.005 0.000 0.217 231 G HA3 -0.258 3.705 3.960 0.005 0.000 0.217 231 G C 1.826 176.790 174.900 0.106 0.000 1.158 231 G CA 0.955 46.140 45.100 0.141 0.000 0.771 231 G HN 0.279 nan 8.290 nan 0.000 0.545 232 S N 0.453 116.217 115.700 0.107 0.000 2.368 232 S HA -0.016 4.457 4.470 0.005 0.000 0.224 232 S C 2.272 176.917 174.600 0.076 0.000 1.029 232 S CA 0.756 59.002 58.200 0.077 0.000 0.988 232 S CB -0.207 63.036 63.200 0.071 0.000 0.838 232 S HN 0.361 nan 8.310 nan 0.000 0.462 233 I N 1.124 121.755 120.570 0.101 0.000 2.208 233 I HA -0.165 4.008 4.170 0.005 0.000 0.245 233 I C 2.148 178.313 176.117 0.080 0.000 1.097 233 I CA 0.963 62.309 61.300 0.076 0.000 1.363 233 I CB -0.331 37.705 38.000 0.060 0.000 1.051 233 I HN 0.141 nan 8.210 nan 0.000 0.413 234 V N -0.028 119.956 119.914 0.117 0.000 2.453 234 V HA -0.199 3.924 4.120 0.005 0.000 0.247 234 V C 2.378 178.499 176.094 0.045 0.000 1.048 234 V CA 1.249 63.615 62.300 0.109 0.000 1.049 234 V CB -0.117 31.782 31.823 0.128 0.000 0.672 234 V HN 0.223 nan 8.190 nan 0.000 0.457 235 V N 0.056 119.991 119.914 0.035 0.000 2.287 235 V HA -0.236 3.887 4.120 0.005 0.000 0.248 235 V C 2.599 178.698 176.094 0.008 0.000 1.053 235 V CA 2.031 64.335 62.300 0.007 0.000 1.027 235 V CB -0.575 31.252 31.823 0.006 0.000 0.646 235 V HN 0.585 nan 8.190 nan 0.000 0.447 236 E N -0.188 120.026 120.200 0.022 0.000 2.046 236 E HA -0.123 4.230 4.350 0.005 0.000 0.190 236 E C 2.344 178.957 176.600 0.022 0.000 0.982 236 E CA 1.146 57.559 56.400 0.021 0.000 0.800 236 E CB -0.550 29.165 29.700 0.024 0.000 0.756 236 E HN 0.482 nan 8.360 nan 0.000 0.449 237 V N 1.561 121.491 119.914 0.027 0.000 2.261 237 V HA -0.226 3.897 4.120 0.005 0.000 0.246 237 V C 2.649 178.749 176.094 0.010 0.000 1.047 237 V CA 1.454 63.770 62.300 0.026 0.000 1.015 237 V CB -0.612 31.238 31.823 0.045 0.000 0.642 237 V HN 0.043 nan 8.190 nan 0.000 0.446 238 V N 0.340 120.252 119.914 -0.004 0.000 2.255 238 V HA -0.317 3.806 4.120 0.005 0.000 0.247 238 V C 2.610 178.708 176.094 0.006 0.000 1.051 238 V CA 2.532 64.814 62.300 -0.031 0.000 1.018 238 V CB -0.921 30.867 31.823 -0.059 0.000 0.641 238 V HN 0.521 nan 8.190 nan 0.000 0.445 239 R N 0.043 120.548 120.500 0.009 0.000 2.096 239 R HA -0.214 4.129 4.340 0.005 0.000 0.240 239 R C 2.293 178.650 176.300 0.095 0.000 1.139 239 R CA 2.030 58.160 56.100 0.050 0.000 0.952 239 R CB -0.349 29.967 30.300 0.028 0.000 0.854 239 R HN 0.521 nan 8.270 nan 0.000 0.436 240 E N 0.780 121.015 120.200 0.057 0.000 2.085 240 E HA -0.177 4.176 4.350 0.005 0.000 0.194 240 E C 2.160 178.795 176.600 0.057 0.000 0.994 240 E CA 1.135 57.567 56.400 0.052 0.000 0.801 240 E CB -0.236 29.486 29.700 0.037 0.000 0.743 240 E HN 0.441 nan 8.360 nan 0.000 0.453 241 L N -0.461 120.789 121.223 0.045 0.000 2.131 241 L HA -0.129 4.214 4.340 0.005 0.000 0.206 241 L C 2.532 179.435 176.870 0.056 0.000 1.087 241 L CA 0.784 55.639 54.840 0.024 0.000 0.767 241 L CB -0.535 41.474 42.059 -0.083 0.000 0.917 241 L HN 0.095 nan 8.230 nan 0.000 0.441 242 Y N 1.316 121.583 120.300 -0.055 0.000 2.151 242 Y HA -0.335 4.224 4.550 0.016 0.000 0.284 242 Y C 2.498 178.396 175.900 -0.003 0.000 1.166 242 Y CA 1.388 59.471 58.100 -0.028 0.000 1.163 242 Y CB -0.267 38.178 38.460 -0.024 0.000 0.974 242 Y HN 0.120 nan 8.280 nan 0.000 0.511 243 A N 0.192 123.041 122.820 0.048 0.000 1.933 243 A HA -0.140 4.183 4.320 0.005 0.000 0.218 243 A C 2.181 179.729 177.584 -0.059 0.000 1.175 243 A CA 1.503 53.522 52.037 -0.030 0.000 0.628 243 A CB -0.366 18.656 19.000 0.037 0.000 0.814 243 A HN 0.382 nan 8.150 nan 0.000 0.444 244 R N -1.049 119.441 120.500 -0.018 0.000 2.276 244 R HA 0.240 4.583 4.340 0.005 0.000 0.196 244 R C 0.369 176.662 176.300 -0.012 0.000 0.961 244 R CA -0.019 56.078 56.100 -0.005 0.000 1.024 244 R CB -0.433 29.886 30.300 0.033 0.000 0.940 244 R HN 0.527 nan 8.270 nan 0.000 0.480 245 M N 2.316 121.895 119.600 -0.035 0.000 2.245 245 M HA -0.038 4.445 4.480 0.005 0.000 0.330 245 M C 0.566 176.813 176.300 -0.089 0.000 1.098 245 M CA -0.089 55.193 55.300 -0.031 0.000 1.172 245 M CB 0.388 32.965 32.600 -0.038 0.000 1.467 245 M HN 0.031 nan 8.290 nan 0.000 0.454 246 N N 1.290 119.938 118.700 -0.086 0.000 2.354 246 N HA 0.021 4.764 4.740 0.005 0.000 0.246 246 N C 0.303 175.736 175.510 -0.129 0.000 1.285 246 N CA -0.263 52.715 53.050 -0.120 0.000 0.925 246 N CB 0.423 38.816 38.487 -0.156 0.000 1.174 246 N HN 0.452 nan 8.380 nan 0.000 0.478 247 E N -0.318 119.812 120.200 -0.117 0.000 2.058 247 E HA -0.281 4.072 4.350 0.005 0.000 0.194 247 E C 1.742 178.306 176.600 -0.060 0.000 0.997 247 E CA 1.792 58.139 56.400 -0.088 0.000 0.801 247 E CB -0.563 29.099 29.700 -0.064 0.000 0.746 247 E HN 0.894 nan 8.360 nan 0.000 0.450 248 Q N 0.306 120.048 119.800 -0.097 0.000 2.167 248 Q HA -0.149 4.194 4.340 0.005 0.000 0.202 248 Q C 1.998 178.013 176.000 0.025 0.000 0.970 248 Q CA 1.260 57.028 55.803 -0.059 0.000 0.855 248 Q CB -0.289 28.344 28.738 -0.174 0.000 0.911 248 Q HN 0.290 nan 8.270 nan 0.000 0.438 249 Q N 0.147 119.912 119.800 -0.058 0.000 2.046 249 Q HA -0.072 4.271 4.340 0.005 0.000 0.200 249 Q C 2.292 178.393 176.000 0.168 0.000 0.975 249 Q CA 1.062 56.951 55.803 0.143 0.000 0.836 249 Q CB 0.019 28.821 28.738 0.106 0.000 0.896 249 Q HN 0.336 nan 8.270 nan 0.000 0.428 250 R N 0.842 121.366 120.500 0.041 0.000 2.112 250 R HA -0.156 4.187 4.340 0.005 0.000 0.242 250 R C 2.141 178.558 176.300 0.195 0.000 1.137 250 R CA 1.558 57.681 56.100 0.039 0.000 0.944 250 R CB -0.660 29.540 30.300 -0.168 0.000 0.857 250 R HN 0.335 nan 8.270 nan 0.000 0.435 251 R N 0.301 120.885 120.500 0.140 0.000 2.091 251 R HA -0.075 4.268 4.340 0.005 0.000 0.238 251 R C 2.368 178.778 176.300 0.183 0.000 1.136 251 R CA 1.485 57.677 56.100 0.153 0.000 0.959 251 R CB -0.503 29.872 30.300 0.124 0.000 0.856 251 R HN 0.258 nan 8.270 nan 0.000 0.437 252 A N 1.476 124.438 122.820 0.238 0.000 1.902 252 A HA -0.145 4.178 4.320 0.005 0.000 0.217 252 A C 2.196 179.898 177.584 0.196 0.000 1.181 252 A CA 1.010 53.191 52.037 0.240 0.000 0.623 252 A CB -0.532 18.686 19.000 0.363 0.000 0.818 252 A HN 0.300 nan 8.150 nan 0.000 0.443 253 L N -0.128 121.227 121.223 0.219 0.000 2.012 253 L HA -0.171 4.172 4.340 0.005 0.000 0.210 253 L C 2.407 179.347 176.870 0.117 0.000 1.073 253 L CA 1.848 56.791 54.840 0.172 0.000 0.748 253 L CB -0.248 41.945 42.059 0.223 0.000 0.891 253 L HN 0.208 nan 8.230 nan 0.000 0.431 254 V N -0.111 119.891 119.914 0.147 0.000 2.343 254 V HA -0.287 3.836 4.120 0.005 0.000 0.247 254 V C 2.672 178.811 176.094 0.075 0.000 1.051 254 V CA 2.091 64.449 62.300 0.097 0.000 1.036 254 V CB -0.759 31.142 31.823 0.130 0.000 0.654 254 V HN 0.446 nan 8.190 nan 0.000 0.451 255 R N -1.031 119.525 120.500 0.093 0.000 2.073 255 R HA -0.186 4.157 4.340 0.005 0.000 0.234 255 R C 2.326 178.668 176.300 0.068 0.000 1.134 255 R CA 1.889 58.037 56.100 0.079 0.000 0.952 255 R CB -0.779 29.574 30.300 0.089 0.000 0.850 255 R HN 0.495 nan 8.270 nan 0.000 0.433 256 C N 0.709 120.059 119.300 0.083 0.000 2.481 256 C HA 0.139 4.602 4.460 0.005 0.000 0.275 256 C C 2.509 177.503 174.990 0.007 0.000 1.419 256 C CA -0.128 58.947 59.018 0.094 0.000 1.773 256 C CB -1.119 26.723 27.740 0.171 0.000 1.862 256 C HN 0.440 nan 8.230 nan 0.000 0.530 257 L N 2.074 123.279 121.223 -0.031 0.000 1.990 257 L HA -0.122 4.221 4.340 0.005 0.000 0.213 257 L C -0.068 176.678 176.870 -0.208 0.000 1.072 257 L CA 2.192 56.958 54.840 -0.123 0.000 0.755 257 L CB -1.678 40.331 42.059 -0.085 0.000 0.889 257 L HN 0.279 nan 8.230 nan 0.000 0.432 258 P HA -0.158 nan 4.420 nan 0.000 0.219 258 P C 1.783 178.997 177.300 -0.142 0.000 1.150 258 P CA 1.511 64.520 63.100 -0.152 0.000 0.814 258 P CB -0.069 31.626 31.700 -0.009 0.000 0.787 259 I N 0.189 120.716 120.570 -0.072 0.000 2.163 259 I HA -0.239 3.934 4.170 0.005 0.000 0.243 259 I C 2.597 178.613 176.117 -0.169 0.000 1.085 259 I CA 1.729 63.027 61.300 -0.003 0.000 1.347 259 I CB -1.194 36.891 38.000 0.142 0.000 1.044 259 I HN -0.072 nan 8.210 nan 0.000 0.408 260 A N 1.352 123.865 122.820 -0.511 0.000 1.873 260 A HA -0.132 4.191 4.320 0.005 0.000 0.215 260 A C 2.341 179.579 177.584 -0.577 0.000 1.186 260 A CA 1.314 52.654 52.037 -1.163 0.000 0.616 260 A CB -0.931 17.294 19.000 -1.291 0.000 0.823 260 A HN 0.367 nan 8.150 nan 0.000 0.442 261 L N -0.901 120.003 121.223 -0.531 0.000 2.043 261 L HA -0.242 4.101 4.340 0.005 0.000 0.212 261 L C 2.668 179.353 176.870 -0.310 0.000 1.075 261 L CA 1.783 56.263 54.840 -0.601 0.000 0.752 261 L CB -0.492 40.680 42.059 -1.477 0.000 0.891 261 L HN 0.383 nan 8.230 nan 0.000 0.432 262 E N 0.146 120.232 120.200 -0.191 0.000 2.085 262 E HA -0.209 4.144 4.350 0.005 0.000 0.194 262 E C 2.180 178.850 176.600 0.116 0.000 0.994 262 E CA 1.463 57.910 56.400 0.079 0.000 0.801 262 E CB -0.196 29.555 29.700 0.085 0.000 0.743 262 E HN 0.412 nan 8.360 nan 0.000 0.453 263 A N -0.454 122.418 122.820 0.088 0.000 1.883 263 A HA -0.175 4.148 4.320 0.005 0.000 0.217 263 A C 2.006 179.615 177.584 0.041 0.000 1.186 263 A CA 1.553 53.653 52.037 0.105 0.000 0.624 263 A CB -0.858 18.276 19.000 0.223 0.000 0.822 263 A HN 0.333 nan 8.150 nan 0.000 0.444 264 F N -0.407 119.552 119.950 0.014 0.000 2.456 264 F HA 0.158 4.697 4.527 0.020 0.000 0.298 264 F C 2.553 178.502 175.800 0.249 0.000 1.104 264 F CA 0.584 58.623 58.000 0.066 0.000 1.435 264 F CB -0.160 38.793 39.000 -0.079 0.000 1.078 264 F HN 0.252 nan 8.300 nan 0.000 0.546 265 A N -0.562 122.565 122.820 0.512 0.000 2.072 265 A HA -0.080 4.243 4.320 0.005 0.000 0.216 265 A C 1.096 178.834 177.584 0.257 0.000 1.156 265 A CA 0.012 52.344 52.037 0.491 0.000 0.701 265 A CB -0.633 18.594 19.000 0.379 0.000 0.816 265 A HN 0.308 nan 8.150 nan 0.000 0.458 266 E N 0.807 121.113 120.200 0.177 0.000 2.417 266 E HA 0.063 4.416 4.350 0.005 0.000 0.261 266 E C -0.216 176.441 176.600 0.095 0.000 1.000 266 E CA -0.209 56.256 56.400 0.108 0.000 0.919 266 E CB 0.257 30.001 29.700 0.073 0.000 0.955 266 E HN 0.350 nan 8.360 nan 0.000 0.455 267 Q N 3.791 123.643 119.800 0.086 0.000 2.288 267 Q HA 0.100 4.443 4.340 0.005 0.000 0.258 267 Q C -1.265 174.769 176.000 0.058 0.000 0.957 267 Q CA 0.074 55.925 55.803 0.079 0.000 0.919 267 Q CB 1.127 29.913 28.738 0.078 0.000 1.185 267 Q HN 0.479 nan 8.270 nan 0.000 0.408 268 D N 4.145 124.576 120.400 0.052 0.000 2.391 268 D HA 0.158 4.801 4.640 0.005 0.000 0.245 268 D C 0.244 176.573 176.300 0.048 0.000 1.069 268 D CA -0.335 53.689 54.000 0.041 0.000 0.831 268 D CB 1.078 41.893 40.800 0.024 0.000 1.204 268 D HN 0.775 nan 8.370 nan 0.000 0.503 269 L N 1.649 122.899 121.223 0.044 0.000 2.585 269 L HA 0.214 4.557 4.340 0.005 0.000 0.226 269 L C 1.772 178.662 176.870 0.033 0.000 1.113 269 L CA -0.216 54.654 54.840 0.051 0.000 0.876 269 L CB 0.088 42.176 42.059 0.049 0.000 1.072 269 L HN 0.172 nan 8.230 nan 0.000 0.468 270 S N 1.399 117.112 115.700 0.023 0.000 2.368 270 S HA -0.130 4.343 4.470 0.005 0.000 0.225 270 S C 2.162 176.767 174.600 0.009 0.000 1.030 270 S CA 1.533 59.739 58.200 0.011 0.000 0.999 270 S CB -0.130 63.075 63.200 0.007 0.000 0.844 270 S HN 0.646 nan 8.310 nan 0.000 0.459 271 A N 1.715 124.545 122.820 0.017 0.000 1.933 271 A HA 0.067 4.390 4.320 0.005 0.000 0.218 271 A C 2.090 179.688 177.584 0.023 0.000 1.175 271 A CA 1.253 53.299 52.037 0.016 0.000 0.628 271 A CB -0.604 18.407 19.000 0.019 0.000 0.814 271 A HN 0.537 nan 8.150 nan 0.000 0.444 272 L N -0.885 120.363 121.223 0.042 0.000 2.141 272 L HA -0.095 4.248 4.340 0.005 0.000 0.209 272 L C 2.461 179.317 176.870 -0.024 0.000 1.094 272 L CA 1.413 56.291 54.840 0.063 0.000 0.763 272 L CB -1.574 40.576 42.059 0.152 0.000 0.908 272 L HN 0.496 nan 8.230 nan 0.000 0.437 273 L N -0.164 121.039 121.223 -0.034 0.000 2.017 273 L HA -0.187 4.156 4.340 0.005 0.000 0.208 273 L C 2.478 179.321 176.870 -0.046 0.000 1.073 273 L CA 1.541 56.344 54.840 -0.061 0.000 0.745 273 L CB -0.355 41.681 42.059 -0.038 0.000 0.894 273 L HN 0.073 nan 8.230 nan 0.000 0.432 274 L N -0.524 120.686 121.223 -0.022 0.000 2.017 274 L HA -0.190 4.153 4.340 0.005 0.000 0.208 274 L C 2.683 179.548 176.870 -0.007 0.000 1.073 274 L CA 1.172 56.003 54.840 -0.014 0.000 0.745 274 L CB -0.681 41.373 42.059 -0.007 0.000 0.894 274 L HN 0.269 nan 8.230 nan 0.000 0.432 275 E N 0.027 120.228 120.200 0.002 0.000 2.058 275 E HA -0.213 4.140 4.350 0.005 0.000 0.194 275 E C 2.316 178.928 176.600 0.021 0.000 0.997 275 E CA 1.349 57.763 56.400 0.023 0.000 0.801 275 E CB -0.438 29.291 29.700 0.049 0.000 0.746 275 E HN 0.451 nan 8.360 nan 0.000 0.450 276 L N 0.545 121.753 121.223 -0.025 0.000 2.083 276 L HA -0.183 4.160 4.340 0.005 0.000 0.209 276 L C 2.022 178.872 176.870 -0.034 0.000 1.083 276 L CA 1.176 55.987 54.840 -0.048 0.000 0.752 276 L CB -0.394 41.555 42.059 -0.182 0.000 0.899 276 L HN 0.139 nan 8.230 nan 0.000 0.433 277 N N -0.322 118.357 118.700 -0.035 0.000 2.171 277 N HA -0.101 4.642 4.740 0.005 0.000 0.184 277 N C 1.969 177.473 175.510 -0.010 0.000 1.021 277 N CA 0.907 53.941 53.050 -0.026 0.000 0.854 277 N CB -0.143 38.328 38.487 -0.026 0.000 0.994 277 N HN 0.281 nan 8.380 nan 0.000 0.426 278 A N 1.045 123.865 122.820 -0.001 0.000 1.933 278 A HA -0.019 4.304 4.320 0.005 0.000 0.218 278 A C 2.179 179.773 177.584 0.017 0.000 1.175 278 A CA 1.700 53.742 52.037 0.010 0.000 0.628 278 A CB -0.711 18.298 19.000 0.015 0.000 0.814 278 A HN 0.348 nan 8.150 nan 0.000 0.444 279 A N -1.833 120.999 122.820 0.019 0.000 2.167 279 A HA 0.383 4.706 4.320 0.005 0.000 0.214 279 A C 1.851 179.431 177.584 -0.007 0.000 1.151 279 A CA 1.284 53.332 52.037 0.019 0.000 0.735 279 A CB -0.970 18.049 19.000 0.033 0.000 0.802 279 A HN 1.945 nan 8.150 nan 0.000 0.467 280 G N -0.451 108.343 108.800 -0.011 0.000 2.147 280 G HA2 -0.198 3.765 3.960 0.005 0.000 0.244 280 G HA3 -0.198 3.765 3.960 0.005 0.000 0.244 280 G C 0.016 174.890 174.900 -0.044 0.000 1.005 280 G CA 0.123 45.211 45.100 -0.021 0.000 0.713 280 G HN 0.476 nan 8.290 nan 0.000 0.515 281 I N 0.712 121.252 120.570 -0.050 0.000 2.517 281 I HA 0.198 4.371 4.170 0.005 0.000 0.285 281 I C 1.301 177.380 176.117 -0.063 0.000 1.106 281 I CA -0.167 61.092 61.300 -0.068 0.000 1.402 281 I CB 0.345 38.317 38.000 -0.046 0.000 1.399 281 I HN 0.124 nan 8.210 nan 0.000 0.535 282 R N 3.848 124.310 120.500 -0.063 0.000 2.537 282 R HA 0.255 4.598 4.340 0.005 0.000 0.280 282 R C 1.043 177.302 176.300 -0.067 0.000 1.058 282 R CA 0.706 56.773 56.100 -0.054 0.000 1.057 282 R CB 0.548 30.822 30.300 -0.043 0.000 0.973 282 R HN 0.999 nan 8.270 nan 0.000 0.438 283 G N 1.779 110.541 108.800 -0.062 0.000 2.198 283 G HA2 -0.342 3.621 3.960 0.005 0.000 0.257 283 G HA3 -0.342 3.621 3.960 0.005 0.000 0.257 283 G C 0.830 175.661 174.900 -0.115 0.000 1.042 283 G CA 0.332 45.387 45.100 -0.074 0.000 0.791 283 G HN 0.769 nan 8.290 nan 0.000 0.502 284 A N -0.303 122.451 122.820 -0.111 0.000 1.883 284 A HA 0.048 4.371 4.320 0.005 0.000 0.217 284 A C 2.120 179.625 177.584 -0.132 0.000 1.186 284 A CA 2.304 54.252 52.037 -0.148 0.000 0.624 284 A CB -0.368 18.560 19.000 -0.119 0.000 0.822 284 A HN 0.588 nan 8.150 nan 0.000 0.444 285 E N 0.265 120.416 120.200 -0.082 0.000 2.065 285 E HA -0.226 4.127 4.350 0.005 0.000 0.201 285 E C 1.900 178.475 176.600 -0.042 0.000 1.016 285 E CA 1.928 58.296 56.400 -0.053 0.000 0.818 285 E CB -0.387 29.293 29.700 -0.034 0.000 0.749 285 E HN 0.789 nan 8.360 nan 0.000 0.453 286 E N -0.182 119.994 120.200 -0.039 0.000 2.153 286 E HA -0.133 4.220 4.350 0.005 0.000 0.194 286 E C 2.144 178.755 176.600 0.018 0.000 0.988 286 E CA 0.766 57.165 56.400 -0.003 0.000 0.811 286 E CB -0.140 29.564 29.700 0.006 0.000 0.746 286 E HN 0.294 nan 8.360 nan 0.000 0.466 287 I N 0.498 121.009 120.570 -0.098 0.000 2.202 287 I HA -0.236 3.937 4.170 0.005 0.000 0.242 287 I C 2.292 178.402 176.117 -0.012 0.000 1.091 287 I CA 0.774 61.996 61.300 -0.130 0.000 1.368 287 I CB -0.149 37.610 38.000 -0.402 0.000 1.058 287 I HN -0.006 nan 8.210 nan 0.000 0.410 288 V N 0.977 120.848 119.914 -0.072 0.000 2.343 288 V HA -0.197 3.926 4.120 0.005 0.000 0.247 288 V C 2.544 178.653 176.094 0.025 0.000 1.051 288 V CA 2.141 64.427 62.300 -0.024 0.000 1.036 288 V CB -1.345 30.449 31.823 -0.049 0.000 0.654 288 V HN 0.575 nan 8.190 nan 0.000 0.451 289 G N -1.031 107.782 108.800 0.022 0.000 2.471 289 G HA2 -0.254 3.709 3.960 0.005 0.000 0.219 289 G HA3 -0.254 3.709 3.960 0.005 0.000 0.219 289 G C 1.383 176.316 174.900 0.054 0.000 1.125 289 G CA 0.821 45.942 45.100 0.034 0.000 0.775 289 G HN 0.524 nan 8.290 nan 0.000 0.548 290 D N -0.255 120.198 120.400 0.087 0.000 2.289 290 D HA 0.045 4.688 4.640 0.005 0.000 0.207 290 D C 1.410 177.763 176.300 0.088 0.000 0.966 290 D CA -0.134 53.926 54.000 0.101 0.000 0.868 290 D CB 0.143 41.056 40.800 0.189 0.000 0.943 290 D HN 0.199 nan 8.370 nan 0.000 0.514 300 L N 3.042 124.341 121.223 0.127 0.000 2.865 300 L HA 0.335 4.678 4.340 0.005 0.000 0.233 300 L C 0.259 177.251 176.870 0.204 0.000 1.320 300 L CA -0.363 54.567 54.840 0.150 0.000 1.225 300 L CB 1.029 43.152 42.059 0.107 0.000 1.542 300 L HN 0.185 nan 8.230 nan 0.000 0.432 301 V N 1.531 121.598 119.914 0.255 0.000 2.546 301 V HA 0.335 4.458 4.120 0.005 0.000 0.284 301 V C 0.763 177.104 176.094 0.411 0.000 1.050 301 V CA -0.473 62.010 62.300 0.304 0.000 0.981 301 V CB 1.258 33.228 31.823 0.245 0.000 0.990 301 V HN 0.560 nan 8.190 nan 0.000 0.474 302 R N 3.562 124.307 120.500 0.408 0.000 2.827 302 R HA 0.123 4.466 4.340 0.005 0.000 0.269 302 R C -0.397 176.097 176.300 0.323 0.000 1.048 302 R CA -0.238 56.057 56.100 0.325 0.000 1.173 302 R CB 0.248 30.535 30.300 -0.022 0.000 1.070 302 R HN 0.757 nan 8.270 nan 0.000 0.498 303 D N 0.996 121.546 120.400 0.249 0.000 2.411 303 D HA 0.051 4.694 4.640 0.005 0.000 0.225 303 D C -0.261 176.068 176.300 0.047 0.000 1.156 303 D CA -0.112 53.920 54.000 0.054 0.000 0.874 303 D CB 0.182 40.971 40.800 -0.018 0.000 1.034 303 D HN 0.319 nan 8.370 nan 0.000 0.502 304 F N 1.524 121.551 119.950 0.128 0.000 2.797 304 F HA 0.026 4.553 4.527 0.001 0.000 0.302 304 F C 2.390 178.260 175.800 0.116 0.000 1.130 304 F CA -0.061 58.069 58.000 0.217 0.000 1.387 304 F CB 0.122 39.407 39.000 0.474 0.000 1.107 304 F HN 0.295 nan 8.300 nan 0.000 0.577 305 S N 0.230 116.014 115.700 0.141 0.000 2.387 305 S HA -0.233 4.240 4.470 0.005 0.000 0.230 305 S C 2.557 177.146 174.600 -0.018 0.000 1.035 305 S CA 1.465 59.670 58.200 0.009 0.000 1.014 305 S CB -0.913 62.275 63.200 -0.021 0.000 0.836 305 S HN 0.560 nan 8.310 nan 0.000 0.466 306 G N 1.191 109.997 108.800 0.010 0.000 2.433 306 G HA2 -0.056 3.907 3.960 0.005 0.000 0.216 306 G HA3 -0.056 3.907 3.960 0.005 0.000 0.216 306 G C 1.544 176.440 174.900 -0.008 0.000 1.186 306 G CA 0.870 45.969 45.100 -0.002 0.000 0.779 306 G HN 0.606 nan 8.290 nan 0.000 0.543 307 A N 0.315 123.157 122.820 0.038 0.000 2.014 307 A HA 0.090 4.413 4.320 0.005 0.000 0.218 307 A C 2.275 179.874 177.584 0.025 0.000 1.163 307 A CA 1.625 53.712 52.037 0.084 0.000 0.652 307 A CB -0.399 18.721 19.000 0.201 0.000 0.808 307 A HN 0.370 nan 8.150 nan 0.000 0.449 308 R N 0.217 120.604 120.500 -0.188 0.000 2.080 308 R HA -0.195 4.148 4.340 0.005 0.000 0.236 308 R C 1.991 178.121 176.300 -0.283 0.000 1.137 308 R CA 2.115 57.852 56.100 -0.605 0.000 0.943 308 R CB -0.284 29.639 30.300 -0.629 0.000 0.846 308 R HN 0.493 nan 8.270 nan 0.000 0.431 309 K N 0.095 120.399 120.400 -0.160 0.000 2.103 309 K HA -0.188 4.135 4.320 0.005 0.000 0.207 309 K C 2.139 178.694 176.600 -0.075 0.000 1.048 309 K CA 1.889 58.118 56.287 -0.097 0.000 0.930 309 K CB -0.186 32.279 32.500 -0.059 0.000 0.716 309 K HN 0.295 nan 8.250 nan 0.000 0.444 310 M N 0.597 120.159 119.600 -0.064 0.000 2.077 310 M HA -0.174 4.309 4.480 0.005 0.000 0.261 310 M C 1.953 178.207 176.300 -0.076 0.000 1.070 310 M CA 1.533 56.798 55.300 -0.059 0.000 1.125 310 M CB -0.021 32.550 32.600 -0.048 0.000 1.339 310 M HN -0.050 nan 8.290 nan 0.000 0.409 311 V N 1.407 121.288 119.914 -0.055 0.000 2.324 311 V HA -0.313 3.810 4.120 0.005 0.000 0.250 311 V C 2.183 178.240 176.094 -0.061 0.000 1.060 311 V CA 2.369 64.646 62.300 -0.039 0.000 1.042 311 V CB -0.915 30.949 31.823 0.067 0.000 0.650 311 V HN 0.567 nan 8.190 nan 0.000 0.450 312 E N -0.918 119.238 120.200 -0.072 0.000 2.208 312 E HA -0.190 4.163 4.350 0.005 0.000 0.193 312 E C 2.217 178.790 176.600 -0.045 0.000 0.988 312 E CA 0.642 57.008 56.400 -0.057 0.000 0.828 312 E CB -0.149 29.509 29.700 -0.070 0.000 0.763 312 E HN 0.539 nan 8.360 nan 0.000 0.478 313 Q N 0.271 120.040 119.800 -0.053 0.000 2.311 313 Q HA 0.010 4.353 4.340 0.005 0.000 0.203 313 Q C 2.084 178.058 176.000 -0.043 0.000 0.954 313 Q CA 0.660 56.440 55.803 -0.037 0.000 0.885 313 Q CB 0.168 28.886 28.738 -0.033 0.000 0.963 313 Q HN 0.357 nan 8.270 nan 0.000 0.471 314 L N -1.102 120.060 121.223 -0.102 0.000 2.558 314 L HA 0.160 4.503 4.340 0.005 0.000 0.225 314 L C 1.098 177.933 176.870 -0.057 0.000 1.128 314 L CA 0.407 55.140 54.840 -0.178 0.000 0.868 314 L CB -0.122 41.650 42.059 -0.478 0.000 1.006 314 L HN 0.219 nan 8.230 nan 0.000 0.454 315 G N 0.878 109.664 108.800 -0.024 0.000 2.221 315 G HA2 -0.289 3.674 3.960 0.005 0.000 0.265 315 G HA3 -0.289 3.674 3.960 0.005 0.000 0.265 315 G C 0.477 175.387 174.900 0.016 0.000 1.041 315 G CA 0.208 45.316 45.100 0.013 0.000 0.807 315 G HN 0.363 nan 8.290 nan 0.000 0.502 316 L N -0.327 120.887 121.223 -0.014 0.000 2.818 316 L HA 0.209 4.552 4.340 0.005 0.000 0.243 316 L C 1.618 178.511 176.870 0.038 0.000 1.185 316 L CA -0.139 54.704 54.840 0.005 0.000 0.988 316 L CB 0.211 42.241 42.059 -0.049 0.000 1.292 316 L HN 0.032 nan 8.230 nan 0.000 0.519 317 D N 1.014 121.435 120.400 0.036 0.000 2.158 317 D HA -0.232 4.411 4.640 0.005 0.000 0.197 317 D C 1.820 178.161 176.300 0.068 0.000 0.995 317 D CA 1.829 55.862 54.000 0.056 0.000 0.846 317 D CB -0.041 40.776 40.800 0.029 0.000 0.941 317 D HN 0.554 nan 8.370 nan 0.000 0.456 318 D N -0.514 119.917 120.400 0.052 0.000 2.354 318 D HA 0.413 5.056 4.640 0.005 0.000 0.209 318 D C 1.823 178.154 176.300 0.052 0.000 1.015 318 D CA 0.816 54.845 54.000 0.048 0.000 0.867 318 D CB -0.111 40.712 40.800 0.038 0.000 0.933 318 D HN 0.305 nan 8.370 nan 0.000 0.520 319 A N -0.369 122.486 122.820 0.059 0.000 2.197 319 A HA 0.489 4.812 4.320 0.005 0.000 0.210 319 A C 1.249 178.870 177.584 0.061 0.000 1.180 319 A CA 0.485 52.558 52.037 0.059 0.000 0.846 319 A CB 0.315 19.355 19.000 0.067 0.000 0.884 319 A HN 0.727 nan 8.150 nan 0.000 0.487 320 V N 0.830 120.786 119.914 0.071 0.000 2.407 320 V HA 0.389 4.512 4.120 0.005 0.000 0.278 320 V C -1.105 175.037 176.094 0.080 0.000 1.037 320 V CA -0.657 61.687 62.300 0.073 0.000 0.900 320 V CB 1.361 33.233 31.823 0.082 0.000 0.983 320 V HN 0.265 nan 8.190 nan 0.000 0.459 321 D N 6.537 126.974 120.400 0.062 0.000 2.563 321 D HA 0.240 4.883 4.640 0.005 0.000 0.222 321 D C -1.148 175.194 176.300 0.070 0.000 1.145 321 D CA 0.112 54.141 54.000 0.048 0.000 1.001 321 D CB -0.036 40.783 40.800 0.032 0.000 1.049 321 D HN 0.462 nan 8.370 nan 0.000 0.515 322 F N 1.114 120.962 119.950 -0.170 0.000 2.574 322 F HA 0.288 4.819 4.527 0.006 0.000 0.313 322 F C -1.160 174.419 175.800 -0.369 0.000 1.130 322 F CA -1.128 56.670 58.000 -0.337 0.000 0.936 322 F CB 1.643 40.315 39.000 -0.547 0.000 1.219 322 F HN -0.189 nan 8.300 nan 0.000 0.445 323 D N 6.274 126.010 120.400 -1.107 0.000 2.456 323 D HA 0.241 4.884 4.640 0.005 0.000 0.219 323 D C -0.759 174.833 176.300 -1.180 0.000 1.126 323 D CA 0.158 53.666 54.000 -0.821 0.000 0.890 323 D CB 0.222 40.723 40.800 -0.498 0.000 1.025 323 D HN 0.174 nan 8.370 nan 0.000 0.511 324 F N 2.955 122.526 119.950 -0.633 0.000 2.578 324 F HA 0.203 4.736 4.527 0.009 0.000 0.376 324 F C -1.275 174.341 175.800 -0.306 0.000 1.085 324 F CA -1.478 56.292 58.000 -0.384 0.000 1.260 324 F CB -0.050 38.923 39.000 -0.045 0.000 1.095 324 F HN 0.223 nan 8.300 nan 0.000 0.573 325 P HA 0.121 nan 4.420 nan 0.000 0.276 325 P C -0.939 176.376 177.300 0.025 0.000 1.244 325 P CA -0.644 62.423 63.100 -0.054 0.000 0.801 325 P CB 0.500 32.185 31.700 -0.024 0.000 1.006 326 E N 1.549 121.743 120.200 -0.010 0.000 2.406 326 E HA -0.021 4.332 4.350 0.005 0.000 0.258 326 E C 0.425 177.001 176.600 -0.040 0.000 1.043 326 E CA -0.026 56.361 56.400 -0.022 0.000 0.929 326 E CB 0.209 29.888 29.700 -0.035 0.000 0.969 326 E HN 0.350 nan 8.360 nan 0.000 0.462 327 R N 3.418 123.886 120.500 -0.053 0.000 2.566 327 R HA 0.057 4.400 4.340 0.005 0.000 0.273 327 R C -2.328 173.832 176.300 -0.234 0.000 0.981 327 R CA -0.993 55.034 56.100 -0.122 0.000 1.091 327 R CB -0.465 29.766 30.300 -0.115 0.000 0.924 327 R HN 0.097 nan 8.270 nan 0.000 0.411 328 P HA 0.060 nan 4.420 nan 0.000 0.274 328 P C -0.284 176.680 177.300 -0.561 0.000 1.237 328 P CA -0.462 62.277 63.100 -0.600 0.000 0.793 328 P CB 0.717 31.687 31.700 -1.216 0.000 0.977 329 D N 0.827 121.024 120.400 -0.337 0.000 2.149 329 D HA -0.179 4.464 4.640 0.005 0.000 0.194 329 D C 1.483 177.726 176.300 -0.095 0.000 1.001 329 D CA 1.422 55.333 54.000 -0.148 0.000 0.849 329 D CB -0.224 40.563 40.800 -0.020 0.000 0.939 329 D HN 0.553 nan 8.370 nan 0.000 0.449 330 W N 0.483 121.786 121.300 0.006 0.000 2.467 330 W HA 0.138 4.799 4.660 0.001 0.000 0.275 330 W C 1.195 177.717 176.519 0.004 0.000 1.239 330 W CA -0.001 57.344 57.345 -0.000 0.000 1.266 330 W CB -1.466 27.989 29.460 -0.007 0.000 1.112 330 W HN -0.143 nan 8.180 nan 0.000 0.576 331 S N 0.000 115.575 115.700 -0.208 0.000 2.498 331 S HA 0.000 4.473 4.470 0.005 0.000 0.327 331 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 331 S CB 0.000 63.019 63.200 -0.302 0.000 0.593 331 S HN 0.000 nan 8.310 nan 0.000 0.517