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 1qos_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDDLSFNFDK FVPNQKNIIF QGDASVSTTG VLQVTKVSKP TTTSIGRALY DATA SEQUENCE AAPIQIWDSI TGKVASFATS FSFVVKADKS DGVDGLAFFL APANSQIPSG DATA SEQUENCE SSAGMFGLFS SSDSKSSNQI IAVEFDTYFG KAYNPWDPDF KHIGIDVNSI DATA SEQUENCE KSIKTVKWDW RNGEVADVVI TYRAPTKSLT VCLSYPSDGT SNIITASVDL DATA SEQUENCE KAILPEWVSV GFSGGVGNAA EFETHDVLSW YFTSNLE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.595 174.600 -0.008 0.000 1.055 3 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 3 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 4 D N 0.450 120.840 120.400 -0.017 0.000 2.377 4 D HA 0.445 5.085 4.640 0.000 0.000 0.245 4 D C 0.223 176.516 176.300 -0.012 0.000 1.196 4 D CA -0.168 53.818 54.000 -0.022 0.000 0.962 4 D CB 0.458 41.230 40.800 -0.046 0.000 1.127 4 D HN 0.589 nan 8.370 nan 0.000 0.471 5 D N -0.718 119.678 120.400 -0.006 0.000 2.092 5 D HA -0.005 4.635 4.640 0.000 0.000 0.193 5 D C -0.017 176.296 176.300 0.023 0.000 0.994 5 D CA 1.090 55.098 54.000 0.014 0.000 0.828 5 D CB 0.122 40.932 40.800 0.018 0.000 0.963 5 D HN 0.056 nan 8.370 nan 0.000 0.450 6 L N -1.289 119.935 121.223 0.001 0.000 2.393 6 L HA 0.608 4.949 4.340 0.000 0.000 0.260 6 L C -1.539 175.260 176.870 -0.118 0.000 1.002 6 L CA -0.551 54.290 54.840 0.002 0.000 0.818 6 L CB 2.440 44.551 42.059 0.086 0.000 1.369 6 L HN -0.170 nan 8.230 nan 0.000 0.412 7 S N 3.204 118.816 115.700 -0.148 0.000 2.605 7 S HA 0.738 5.208 4.470 0.000 0.000 0.279 7 S C -1.693 172.735 174.600 -0.286 0.000 1.166 7 S CA -0.474 57.528 58.200 -0.331 0.000 0.975 7 S CB 0.355 63.437 63.200 -0.195 0.000 1.111 7 S HN 0.723 nan 8.310 nan 0.000 0.465 8 F N 2.396 122.008 119.950 -0.563 0.000 2.608 8 F HA 0.814 5.341 4.527 0.000 0.000 0.309 8 F C -1.035 174.328 175.800 -0.728 0.000 1.103 8 F CA -0.977 56.641 58.000 -0.638 0.000 0.954 8 F CB 1.014 39.508 39.000 -0.842 0.000 1.267 8 F HN 0.496 nan 8.300 nan 0.000 0.444 9 N N 1.888 120.430 118.700 -0.264 0.000 2.284 9 N HA 0.683 5.423 4.740 0.000 0.000 0.300 9 N C -2.207 173.220 175.510 -0.138 0.000 1.047 9 N CA -0.534 52.446 53.050 -0.117 0.000 0.821 9 N CB 1.325 39.886 38.487 0.123 0.000 1.337 9 N HN 0.531 nan 8.380 nan 0.000 0.482 10 F N 1.829 121.858 119.950 0.132 0.000 2.513 10 F HA 0.340 4.867 4.527 0.000 0.000 0.358 10 F C 0.783 176.531 175.800 -0.087 0.000 1.118 10 F CA -1.086 56.896 58.000 -0.030 0.000 1.037 10 F CB 1.466 40.372 39.000 -0.156 0.000 1.276 10 F HN 0.506 nan 8.300 nan 0.000 0.446 11 D N 1.894 122.376 120.400 0.135 0.000 2.144 11 D HA -0.090 4.550 4.640 0.000 0.000 0.200 11 D C 0.510 176.821 176.300 0.017 0.000 0.978 11 D CA 1.469 55.517 54.000 0.080 0.000 0.833 11 D CB 0.441 41.287 40.800 0.078 0.000 0.961 11 D HN 0.411 nan 8.370 nan 0.000 0.470 12 K N -1.060 119.305 120.400 -0.057 0.000 2.555 12 K HA 0.491 4.811 4.320 0.000 0.000 0.279 12 K C -1.248 175.221 176.600 -0.218 0.000 0.986 12 K CA -0.751 55.490 56.287 -0.075 0.000 0.880 12 K CB 0.546 33.077 32.500 0.052 0.000 1.474 12 K HN -0.273 nan 8.250 nan 0.000 0.433 13 F N 0.160 120.166 119.950 0.094 0.000 2.483 13 F HA 0.654 5.181 4.527 0.000 0.000 0.329 13 F C 0.219 176.039 175.800 0.033 0.000 1.064 13 F CA -0.894 57.120 58.000 0.024 0.000 0.986 13 F CB 1.994 41.023 39.000 0.047 0.000 1.218 13 F HN 0.422 nan 8.300 nan 0.000 0.484 14 V N -0.318 119.720 119.914 0.207 0.000 2.815 14 V HA 0.677 4.797 4.120 0.000 0.000 0.314 14 V C -2.714 173.450 176.094 0.117 0.000 1.064 14 V CA -2.860 59.517 62.300 0.129 0.000 0.952 14 V CB 1.515 33.388 31.823 0.084 0.000 1.020 14 V HN 0.542 nan 8.190 nan 0.000 0.439 15 P HA 0.157 nan 4.420 nan 0.000 0.267 15 P C -0.413 176.882 177.300 -0.008 0.000 1.209 15 P CA 0.478 63.578 63.100 -0.000 0.000 0.763 15 P CB -0.125 31.568 31.700 -0.013 0.000 0.816 16 N N -0.208 118.444 118.700 -0.079 0.000 2.708 16 N HA -0.203 4.537 4.740 0.000 0.000 0.255 16 N C -0.124 175.460 175.510 0.124 0.000 1.046 16 N CA 0.410 53.440 53.050 -0.033 0.000 0.715 16 N CB -1.394 37.066 38.487 -0.046 0.000 0.895 16 N HN 0.606 nan 8.380 nan 0.000 0.545 17 Q N 0.517 120.473 119.800 0.260 0.000 2.313 17 Q HA 0.122 4.462 4.340 0.000 0.000 0.266 17 Q C 0.890 176.991 176.000 0.167 0.000 0.989 17 Q CA -0.088 55.828 55.803 0.188 0.000 0.890 17 Q CB 0.738 29.581 28.738 0.176 0.000 1.200 17 Q HN 0.191 nan 8.270 nan 0.000 0.396 18 K N 1.564 122.012 120.400 0.081 0.000 2.288 18 K HA -0.080 4.241 4.320 0.000 0.000 0.201 18 K C 0.610 177.201 176.600 -0.015 0.000 1.048 18 K CA 0.889 57.202 56.287 0.044 0.000 0.956 18 K CB 0.211 32.727 32.500 0.028 0.000 0.746 18 K HN 0.609 nan 8.250 nan 0.000 0.461 19 N N 0.027 118.710 118.700 -0.027 0.000 2.295 19 N HA 0.086 4.826 4.740 0.000 0.000 0.221 19 N C -0.474 174.936 175.510 -0.168 0.000 1.129 19 N CA 0.045 53.029 53.050 -0.110 0.000 0.836 19 N CB 0.104 38.584 38.487 -0.011 0.000 1.040 19 N HN 0.027 nan 8.380 nan 0.000 0.494 20 I N 0.638 121.105 120.570 -0.171 0.000 2.533 20 I HA 0.368 4.538 4.170 0.000 0.000 0.290 20 I C -0.619 175.220 176.117 -0.462 0.000 1.056 20 I CA -0.943 60.169 61.300 -0.313 0.000 1.057 20 I CB 2.439 40.188 38.000 -0.419 0.000 1.240 20 I HN -0.125 nan 8.210 nan 0.000 0.423 21 I N 5.865 126.190 120.570 -0.408 0.000 2.304 21 I HA 0.268 4.438 4.170 0.000 0.000 0.291 21 I C -0.841 175.053 176.117 -0.371 0.000 1.018 21 I CA -0.310 60.820 61.300 -0.282 0.000 1.260 21 I CB 0.569 38.478 38.000 -0.151 0.000 1.390 21 I HN 0.286 nan 8.210 nan 0.000 0.475 22 F N 5.095 125.036 119.950 -0.015 0.000 2.410 22 F HA 0.428 4.955 4.527 0.000 0.000 0.349 22 F C 0.367 176.160 175.800 -0.012 0.000 1.117 22 F CA -0.394 57.597 58.000 -0.014 0.000 1.104 22 F CB 0.951 39.937 39.000 -0.023 0.000 1.122 22 F HN 0.383 nan 8.300 nan 0.000 0.483 23 Q N 1.971 121.858 119.800 0.145 0.000 2.356 23 Q HA 0.623 4.963 4.340 0.000 0.000 0.270 23 Q C 0.353 176.396 176.000 0.073 0.000 1.058 23 Q CA -0.615 55.236 55.803 0.079 0.000 0.802 23 Q CB 2.518 31.276 28.738 0.033 0.000 1.303 23 Q HN 0.932 nan 8.270 nan 0.000 0.444 24 G N 2.261 111.090 108.800 0.048 0.000 2.512 24 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 24 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 24 G C -0.107 174.819 174.900 0.043 0.000 1.199 24 G CA 0.038 45.159 45.100 0.034 0.000 0.941 24 G HN 0.754 nan 8.290 nan 0.000 0.569 25 D N 1.865 122.289 120.400 0.040 0.000 2.349 25 D HA 0.327 4.967 4.640 0.000 0.000 0.224 25 D C 1.553 177.881 176.300 0.047 0.000 1.029 25 D CA 0.871 54.893 54.000 0.037 0.000 0.879 25 D CB -0.102 40.723 40.800 0.042 0.000 0.906 25 D HN 0.858 nan 8.370 nan 0.000 0.528 26 A N 1.343 124.215 122.820 0.087 0.000 2.546 26 A HA 0.306 4.626 4.320 0.000 0.000 0.243 26 A C 0.673 178.319 177.584 0.104 0.000 1.063 26 A CA 0.231 52.353 52.037 0.142 0.000 0.757 26 A CB 0.228 19.364 19.000 0.227 0.000 0.991 26 A HN 0.200 nan 8.150 nan 0.000 0.503 27 S N 0.200 115.910 115.700 0.018 0.000 2.636 27 S HA 0.597 5.067 4.470 0.000 0.000 0.268 27 S C -1.001 173.522 174.600 -0.129 0.000 1.159 27 S CA -0.128 57.925 58.200 -0.246 0.000 0.815 27 S CB 1.178 64.254 63.200 -0.207 0.000 1.130 27 S HN 2.017 nan 8.310 nan 0.000 0.471 28 V N 2.145 121.941 119.914 -0.198 0.000 2.443 28 V HA 0.735 4.855 4.120 0.000 0.000 0.293 28 V C 0.171 176.243 176.094 -0.037 0.000 1.021 28 V CA 0.170 62.434 62.300 -0.060 0.000 0.848 28 V CB 1.074 32.913 31.823 0.027 0.000 0.998 28 V HN 1.474 nan 8.190 nan 0.000 0.424 29 S N 3.901 119.603 115.700 0.003 0.000 2.589 29 S HA 0.087 4.557 4.470 0.000 0.000 0.265 29 S C 1.369 175.988 174.600 0.032 0.000 1.342 29 S CA 0.371 58.581 58.200 0.016 0.000 1.005 29 S CB 1.013 64.234 63.200 0.035 0.000 0.909 29 S HN 1.374 nan 8.310 nan 0.000 0.555 30 T N -2.186 112.384 114.554 0.026 0.000 3.098 30 T HA -0.046 4.304 4.350 0.000 0.000 0.266 30 T C 1.456 176.185 174.700 0.048 0.000 1.145 30 T CA 1.034 63.153 62.100 0.032 0.000 1.092 30 T CB -1.272 67.609 68.868 0.021 0.000 0.908 30 T HN 0.873 nan 8.240 nan 0.000 0.526 31 T N -2.175 112.413 114.554 0.058 0.000 3.129 31 T HA 0.461 4.811 4.350 0.000 0.000 0.251 31 T C 1.795 176.551 174.700 0.093 0.000 1.117 31 T CA 0.246 62.387 62.100 0.068 0.000 1.034 31 T CB -0.295 68.613 68.868 0.066 0.000 0.968 31 T HN 0.812 nan 8.240 nan 0.000 0.526 32 G N 0.544 109.410 108.800 0.111 0.000 2.131 32 G HA2 -0.168 3.792 3.960 0.000 0.000 0.223 32 G HA3 -0.168 3.792 3.960 0.000 0.000 0.223 32 G C 0.008 175.061 174.900 0.255 0.000 0.990 32 G CA -0.046 45.153 45.100 0.165 0.000 0.671 32 G HN 1.076 nan 8.290 nan 0.000 0.521 33 V N 0.608 120.640 119.914 0.197 0.000 2.483 33 V HA 0.812 4.933 4.120 0.000 0.000 0.295 33 V C 0.388 176.524 176.094 0.070 0.000 1.035 33 V CA -1.064 61.361 62.300 0.208 0.000 0.896 33 V CB 1.556 33.469 31.823 0.151 0.000 0.986 33 V HN 0.907 nan 8.190 nan 0.000 0.447 34 L N 7.054 128.212 121.223 -0.107 0.000 2.342 34 L HA 0.438 4.778 4.340 0.000 0.000 0.285 34 L C 0.214 176.990 176.870 -0.156 0.000 1.095 34 L CA 0.576 55.216 54.840 -0.333 0.000 0.843 34 L CB 0.618 42.086 42.059 -0.985 0.000 1.201 34 L HN 0.778 nan 8.230 nan 0.000 0.445 35 Q N 4.406 124.174 119.800 -0.053 0.000 2.456 35 Q HA 0.160 4.500 4.340 0.000 0.000 0.234 35 Q C 1.243 177.255 176.000 0.020 0.000 1.061 35 Q CA -0.094 55.713 55.803 0.007 0.000 0.896 35 Q CB 1.338 30.103 28.738 0.044 0.000 1.233 35 Q HN 0.790 nan 8.270 nan 0.000 0.506 36 V N -0.399 119.519 119.914 0.007 0.000 2.759 36 V HA -0.046 4.075 4.120 0.000 0.000 0.256 36 V C 0.742 176.874 176.094 0.063 0.000 1.080 36 V CA 1.064 63.381 62.300 0.028 0.000 1.101 36 V CB 0.182 32.002 31.823 -0.005 0.000 0.698 36 V HN 0.477 nan 8.190 nan 0.000 0.477 37 T N 1.153 115.769 114.554 0.104 0.000 2.823 37 T HA 0.333 4.683 4.350 0.000 0.000 0.279 37 T C -0.334 174.455 174.700 0.149 0.000 0.998 37 T CA -0.550 61.631 62.100 0.136 0.000 0.994 37 T CB 1.528 70.549 68.868 0.256 0.000 0.960 37 T HN 0.530 nan 8.240 nan 0.000 0.448 38 K N 3.017 123.505 120.400 0.148 0.000 2.447 38 K HA 0.201 4.521 4.320 0.000 0.000 0.281 38 K C -0.802 175.952 176.600 0.257 0.000 1.031 38 K CA -0.053 56.324 56.287 0.150 0.000 1.019 38 K CB 0.187 32.754 32.500 0.112 0.000 0.918 38 K HN 0.288 nan 8.250 nan 0.000 0.476 39 V N 4.185 124.220 119.914 0.203 0.000 2.275 39 V HA 0.241 4.361 4.120 0.000 0.000 0.272 39 V C -0.601 175.537 176.094 0.074 0.000 1.028 39 V CA -0.473 61.977 62.300 0.250 0.000 0.810 39 V CB 0.866 32.825 31.823 0.227 0.000 1.043 39 V HN 0.753 nan 8.190 nan 0.000 0.453 40 S N 2.881 118.562 115.700 -0.032 0.000 2.618 40 S HA 0.900 5.370 4.470 0.000 0.000 0.277 40 S C -0.146 174.349 174.600 -0.175 0.000 1.138 40 S CA -0.734 57.417 58.200 -0.082 0.000 0.844 40 S CB 2.071 65.248 63.200 -0.039 0.000 1.127 40 S HN 0.776 nan 8.310 nan 0.000 0.474 41 K N 2.358 122.686 120.400 -0.120 0.000 2.450 41 K HA 0.750 5.070 4.320 0.000 0.000 0.257 41 K C -2.406 174.144 176.600 -0.083 0.000 0.953 41 K CA -1.666 54.547 56.287 -0.124 0.000 0.844 41 K CB -0.288 32.154 32.500 -0.097 0.000 1.103 41 K HN 0.600 nan 8.250 nan 0.000 0.429 42 P HA 0.292 nan 4.420 nan 0.000 0.274 42 P C 0.060 177.271 177.300 -0.148 0.000 1.246 42 P CA -0.150 62.883 63.100 -0.111 0.000 0.795 42 P CB 0.708 32.364 31.700 -0.074 0.000 1.006 43 T N -1.798 112.627 114.554 -0.215 0.000 2.888 43 T HA 0.280 4.630 4.350 0.000 0.000 0.301 43 T C 0.242 174.901 174.700 -0.068 0.000 1.001 43 T CA -0.303 61.641 62.100 -0.261 0.000 1.147 43 T CB 0.130 68.759 68.868 -0.399 0.000 0.931 43 T HN 0.583 nan 8.240 nan 0.000 0.541 44 T N 1.832 116.389 114.554 0.004 0.000 2.908 44 T HA 0.444 4.794 4.350 0.000 0.000 0.290 44 T C 0.099 174.846 174.700 0.079 0.000 1.034 44 T CA -0.547 61.573 62.100 0.033 0.000 1.010 44 T CB 1.679 70.555 68.868 0.014 0.000 1.068 44 T HN 0.893 nan 8.240 nan 0.000 0.481 45 T N 2.558 117.137 114.554 0.042 0.000 2.908 45 T HA 0.420 4.770 4.350 0.000 0.000 0.301 45 T C -0.347 174.376 174.700 0.039 0.000 1.019 45 T CA 0.449 62.567 62.100 0.030 0.000 1.152 45 T CB -0.174 68.688 68.868 -0.010 0.000 0.966 45 T HN 0.704 nan 8.240 nan 0.000 0.540 46 S N 3.564 119.291 115.700 0.044 0.000 2.570 46 S HA 0.760 5.230 4.470 0.000 0.000 0.270 46 S C -1.650 172.962 174.600 0.021 0.000 1.149 46 S CA -0.837 57.389 58.200 0.044 0.000 0.837 46 S CB 0.928 64.180 63.200 0.086 0.000 1.124 46 S HN 0.676 nan 8.310 nan 0.000 0.465 47 I N 1.770 122.349 120.570 0.016 0.000 2.644 47 I HA 0.652 4.822 4.170 0.000 0.000 0.291 47 I C 0.009 176.133 176.117 0.012 0.000 1.180 47 I CA -0.548 60.753 61.300 0.001 0.000 1.040 47 I CB 2.357 40.347 38.000 -0.016 0.000 1.255 47 I HN 0.817 nan 8.210 nan 0.000 0.422 48 G N 4.919 113.728 108.800 0.014 0.000 2.704 48 G HA2 0.794 4.754 3.960 0.000 0.000 0.293 48 G HA3 0.794 4.754 3.960 0.000 0.000 0.293 48 G C -1.655 173.266 174.900 0.034 0.000 1.421 48 G CA -0.736 44.384 45.100 0.033 0.000 0.870 48 G HN 0.503 nan 8.290 nan 0.000 0.492 49 R N -0.485 120.048 120.500 0.056 0.000 2.626 49 R HA 0.726 5.066 4.340 0.000 0.000 0.274 49 R C -1.146 175.198 176.300 0.074 0.000 1.031 49 R CA -0.904 55.248 56.100 0.086 0.000 0.898 49 R CB 2.588 32.925 30.300 0.062 0.000 1.222 49 R HN 0.831 nan 8.270 nan 0.000 0.455 50 A N 3.867 126.718 122.820 0.052 0.000 2.343 50 A HA 0.738 5.058 4.320 0.000 0.000 0.308 50 A C -0.875 176.645 177.584 -0.108 0.000 1.092 50 A CA -0.724 51.250 52.037 -0.105 0.000 0.751 50 A CB 0.929 19.836 19.000 -0.155 0.000 1.203 50 A HN 0.582 nan 8.150 nan 0.000 0.452 51 L N 1.048 122.188 121.223 -0.139 0.000 2.354 51 L HA 0.509 4.849 4.340 0.000 0.000 0.264 51 L C -0.522 176.348 176.870 0.001 0.000 1.008 51 L CA -1.068 53.718 54.840 -0.090 0.000 0.819 51 L CB 1.473 43.472 42.059 -0.100 0.000 1.339 51 L HN 0.724 nan 8.230 nan 0.000 0.420 52 Y N 1.239 121.547 120.300 0.013 0.000 2.442 52 Y HA 0.240 4.790 4.550 0.000 0.000 0.330 52 Y C 1.206 177.040 175.900 -0.110 0.000 1.129 52 Y CA 0.294 58.362 58.100 -0.054 0.000 1.365 52 Y CB 1.570 39.914 38.460 -0.194 0.000 1.233 52 Y HN 0.762 nan 8.280 nan 0.000 0.529 53 A N 5.581 127.980 122.820 -0.701 0.000 1.917 53 A HA -0.022 4.298 4.320 0.000 0.000 0.219 53 A C 1.314 178.620 177.584 -0.465 0.000 1.182 53 A CA 1.444 53.164 52.037 -0.528 0.000 0.633 53 A CB -1.217 17.511 19.000 -0.453 0.000 0.819 53 A HN 0.947 nan 8.150 nan 0.000 0.448 54 A N 0.029 122.441 122.820 -0.680 0.000 2.331 54 A HA 0.587 4.907 4.320 0.000 0.000 0.283 54 A C -2.456 175.136 177.584 0.015 0.000 1.142 54 A CA -1.464 50.438 52.037 -0.226 0.000 0.812 54 A CB -0.003 18.954 19.000 -0.071 0.000 1.074 54 A HN 0.255 nan 8.150 nan 0.000 0.497 55 P HA 0.441 nan 4.420 nan 0.000 0.274 55 P C -0.907 176.603 177.300 0.350 0.000 1.246 55 P CA -0.113 63.095 63.100 0.179 0.000 0.795 55 P CB 0.546 32.345 31.700 0.165 0.000 1.006 56 I N 0.655 121.406 120.570 0.301 0.000 2.474 56 I HA 0.253 4.424 4.170 0.000 0.000 0.294 56 I C 0.305 176.383 176.117 -0.064 0.000 1.005 56 I CA -0.487 60.929 61.300 0.193 0.000 1.113 56 I CB 1.770 39.818 38.000 0.080 0.000 1.289 56 I HN 0.251 nan 8.210 nan 0.000 0.436 57 Q N 4.777 124.263 119.800 -0.522 0.000 2.369 57 Q HA 0.225 4.565 4.340 0.000 0.000 0.247 57 Q C 0.458 176.165 176.000 -0.488 0.000 1.083 57 Q CA 0.122 55.211 55.803 -1.191 0.000 0.905 57 Q CB 0.588 28.435 28.738 -1.485 0.000 1.305 57 Q HN 0.696 nan 8.270 nan 0.000 0.465 58 I N 5.508 125.878 120.570 -0.334 0.000 2.876 58 I HA 0.116 4.286 4.170 0.000 0.000 0.264 58 I C -0.475 175.722 176.117 0.133 0.000 1.204 58 I CA 0.513 61.796 61.300 -0.028 0.000 1.485 58 I CB 0.262 38.306 38.000 0.073 0.000 1.103 58 I HN 0.691 nan 8.210 nan 0.000 0.446 59 W N -0.972 120.220 121.300 -0.180 0.000 3.146 59 W HA 0.417 5.077 4.660 0.000 0.000 0.319 59 W C -1.820 174.606 176.519 -0.154 0.000 1.258 59 W CA -1.173 56.105 57.345 -0.111 0.000 1.189 59 W CB 0.321 29.754 29.460 -0.046 0.000 1.412 59 W HN -0.260 nan 8.180 nan 0.000 0.567 60 D N 1.300 121.720 120.400 0.034 0.000 2.381 60 D HA 0.277 4.917 4.640 0.000 0.000 0.235 60 D C 1.297 177.611 176.300 0.023 0.000 1.068 60 D CA -0.141 53.780 54.000 -0.133 0.000 0.832 60 D CB 2.116 42.888 40.800 -0.047 0.000 1.101 60 D HN 0.367 nan 8.370 nan 0.000 0.515 61 S N 3.395 118.977 115.700 -0.196 0.000 2.399 61 S HA -0.148 4.322 4.470 0.000 0.000 0.231 61 S C 2.063 176.720 174.600 0.094 0.000 1.022 61 S CA 0.524 58.759 58.200 0.059 0.000 0.983 61 S CB -0.335 62.825 63.200 -0.066 0.000 0.803 61 S HN 0.625 nan 8.310 nan 0.000 0.480 62 I N 2.413 123.000 120.570 0.029 0.000 2.226 62 I HA -0.134 4.036 4.170 0.000 0.000 0.245 62 I C 2.782 178.932 176.117 0.055 0.000 1.100 62 I CA 1.692 63.014 61.300 0.038 0.000 1.374 62 I CB -0.657 37.355 38.000 0.019 0.000 1.057 62 I HN 0.587 nan 8.210 nan 0.000 0.413 63 T N -3.294 111.298 114.554 0.062 0.000 3.001 63 T HA 0.362 4.712 4.350 0.000 0.000 0.251 63 T C 1.572 176.326 174.700 0.090 0.000 1.040 63 T CA 0.424 62.563 62.100 0.065 0.000 0.985 63 T CB 0.868 69.764 68.868 0.047 0.000 1.011 63 T HN 0.479 nan 8.240 nan 0.000 0.509 64 G N 1.917 110.805 108.800 0.147 0.000 2.212 64 G HA2 -0.296 3.664 3.960 0.000 0.000 0.266 64 G HA3 -0.296 3.664 3.960 0.000 0.000 0.266 64 G C 0.056 175.045 174.900 0.149 0.000 0.978 64 G CA 0.321 45.519 45.100 0.163 0.000 0.632 64 G HN 0.677 nan 8.290 nan 0.000 0.537 65 K N 0.267 120.746 120.400 0.131 0.000 2.401 65 K HA 0.468 4.788 4.320 0.000 0.000 0.278 65 K C 0.228 176.926 176.600 0.165 0.000 1.018 65 K CA -0.123 56.230 56.287 0.109 0.000 0.981 65 K CB 1.588 34.132 32.500 0.073 0.000 0.933 65 K HN 0.084 nan 8.250 nan 0.000 0.477 66 V N 2.287 122.286 119.914 0.142 0.000 2.513 66 V HA 0.406 4.526 4.120 0.000 0.000 0.299 66 V C 0.024 176.228 176.094 0.182 0.000 1.035 66 V CA -1.063 61.355 62.300 0.197 0.000 0.889 66 V CB 1.584 33.512 31.823 0.175 0.000 0.988 66 V HN 0.925 nan 8.190 nan 0.000 0.440 67 A N 3.373 126.325 122.820 0.219 0.000 2.371 67 A HA 0.650 4.970 4.320 0.000 0.000 0.257 67 A C 0.329 178.093 177.584 0.300 0.000 1.089 67 A CA -0.132 52.027 52.037 0.203 0.000 0.794 67 A CB 0.370 19.477 19.000 0.179 0.000 1.029 67 A HN 0.764 nan 8.150 nan 0.000 0.488 68 S N 0.664 116.477 115.700 0.189 0.000 2.454 68 S HA 0.695 5.165 4.470 0.000 0.000 0.306 68 S C -0.617 174.068 174.600 0.142 0.000 1.100 68 S CA -0.344 57.933 58.200 0.128 0.000 1.087 68 S CB 0.545 63.715 63.200 -0.049 0.000 1.019 68 S HN 0.686 nan 8.310 nan 0.000 0.480 69 F N 0.483 120.490 119.950 0.095 0.000 2.654 69 F HA 1.004 5.531 4.527 0.000 0.000 0.334 69 F C -0.560 175.164 175.800 -0.125 0.000 1.078 69 F CA -1.491 56.440 58.000 -0.115 0.000 0.986 69 F CB 0.990 39.910 39.000 -0.132 0.000 1.362 69 F HN 0.594 nan 8.300 nan 0.000 0.498 70 A N 0.886 123.643 122.820 -0.104 0.000 2.517 70 A HA 0.652 4.972 4.320 0.000 0.000 0.297 70 A C -1.250 176.273 177.584 -0.101 0.000 1.050 70 A CA -0.431 51.553 52.037 -0.088 0.000 0.694 70 A CB 1.379 20.328 19.000 -0.086 0.000 1.277 70 A HN 1.092 nan 8.150 nan 0.000 0.400 71 T N 0.284 114.897 114.554 0.099 0.000 2.912 71 T HA 0.737 5.087 4.350 0.000 0.000 0.299 71 T C -0.983 173.873 174.700 0.261 0.000 1.052 71 T CA -0.131 62.097 62.100 0.214 0.000 0.996 71 T CB 1.427 70.535 68.868 0.401 0.000 1.070 71 T HN 1.432 nan 8.240 nan 0.000 0.465 72 S N 3.104 119.054 115.700 0.417 0.000 2.538 72 S HA 0.920 5.390 4.470 0.000 0.000 0.288 72 S C -1.482 173.443 174.600 0.542 0.000 1.108 72 S CA -0.668 57.697 58.200 0.275 0.000 0.971 72 S CB 0.442 63.751 63.200 0.182 0.000 1.041 72 S HN 0.680 nan 8.310 nan 0.000 0.483 73 F N 0.285 120.425 119.950 0.318 0.000 2.741 73 F HA 0.801 5.328 4.527 0.000 0.000 0.311 73 F C -0.988 174.944 175.800 0.220 0.000 1.149 73 F CA -0.905 57.304 58.000 0.348 0.000 0.930 73 F CB 1.041 40.295 39.000 0.424 0.000 1.312 73 F HN 0.327 nan 8.300 nan 0.000 0.450 74 S N 1.522 117.486 115.700 0.441 0.000 2.532 74 S HA 0.821 5.291 4.470 0.000 0.000 0.299 74 S C -1.279 173.534 174.600 0.356 0.000 1.105 74 S CA -0.634 57.713 58.200 0.244 0.000 1.018 74 S CB 1.421 64.703 63.200 0.137 0.000 1.021 74 S HN 0.791 nan 8.310 nan 0.000 0.483 75 F N 0.196 120.212 119.950 0.110 0.000 2.650 75 F HA 0.957 5.484 4.527 0.000 0.000 0.320 75 F C -1.461 174.410 175.800 0.118 0.000 1.091 75 F CA -1.216 56.834 58.000 0.083 0.000 0.962 75 F CB 0.884 39.896 39.000 0.022 0.000 1.363 75 F HN 0.292 nan 8.300 nan 0.000 0.482 76 V N 1.577 121.670 119.914 0.300 0.000 2.760 76 V HA 0.636 4.756 4.120 0.000 0.000 0.309 76 V C -1.231 175.069 176.094 0.343 0.000 1.077 76 V CA -0.838 61.597 62.300 0.225 0.000 0.910 76 V CB 1.833 33.747 31.823 0.153 0.000 1.008 76 V HN 0.795 nan 8.190 nan 0.000 0.424 77 V N 4.136 124.285 119.914 0.391 0.000 2.357 77 V HA 0.442 4.562 4.120 0.000 0.000 0.281 77 V C -0.222 176.083 176.094 0.351 0.000 1.015 77 V CA -0.665 61.828 62.300 0.320 0.000 0.827 77 V CB 1.571 33.654 31.823 0.434 0.000 1.018 77 V HN 0.858 nan 8.190 nan 0.000 0.432 78 K N 3.972 124.466 120.400 0.156 0.000 2.265 78 K HA 0.820 5.140 4.320 0.000 0.000 0.267 78 K C -0.335 176.349 176.600 0.141 0.000 0.994 78 K CA -0.344 56.044 56.287 0.169 0.000 0.860 78 K CB 1.588 34.159 32.500 0.120 0.000 1.099 78 K HN 0.730 nan 8.250 nan 0.000 0.448 79 A N 3.679 126.646 122.820 0.245 0.000 2.324 79 A HA 0.268 4.588 4.320 0.000 0.000 0.330 79 A C 0.096 177.804 177.584 0.206 0.000 1.165 79 A CA -0.701 51.469 52.037 0.220 0.000 0.813 79 A CB 0.812 20.006 19.000 0.323 0.000 1.197 79 A HN 0.919 nan 8.150 nan 0.000 0.484 80 D N 1.217 121.755 120.400 0.230 0.000 2.097 80 D HA -0.049 4.591 4.640 0.000 0.000 0.197 80 D C 0.704 177.083 176.300 0.132 0.000 0.984 80 D CA 1.452 55.558 54.000 0.176 0.000 0.826 80 D CB 0.111 41.020 40.800 0.181 0.000 0.973 80 D HN 0.451 nan 8.370 nan 0.000 0.460 81 K N 0.102 120.589 120.400 0.145 0.000 2.731 81 K HA 0.142 4.463 4.320 0.000 0.000 0.284 81 K C 1.603 178.289 176.600 0.143 0.000 1.027 81 K CA 0.142 56.502 56.287 0.122 0.000 1.040 81 K CB 0.213 32.785 32.500 0.119 0.000 1.334 81 K HN -0.060 nan 8.250 nan 0.000 0.498 82 S N -1.321 114.463 115.700 0.140 0.000 2.478 82 S HA 0.087 4.557 4.470 0.000 0.000 0.222 82 S C 0.066 174.841 174.600 0.291 0.000 1.008 82 S CA 0.310 58.605 58.200 0.160 0.000 0.928 82 S CB 0.071 63.337 63.200 0.111 0.000 0.781 82 S HN 0.485 nan 8.310 nan 0.000 0.518 83 D N -0.628 119.919 120.400 0.246 0.000 2.374 83 D HA 0.758 5.398 4.640 0.000 0.000 0.239 83 D C -0.186 176.202 176.300 0.147 0.000 0.991 83 D CA -0.046 54.093 54.000 0.232 0.000 0.960 83 D CB 1.999 42.905 40.800 0.177 0.000 1.284 83 D HN 0.367 nan 8.370 nan 0.000 0.512 84 G N -0.808 108.005 108.800 0.020 0.000 2.682 84 G HA2 0.592 4.552 3.960 0.000 0.000 0.290 84 G HA3 0.592 4.552 3.960 0.000 0.000 0.290 84 G C -1.450 173.449 174.900 -0.001 0.000 1.425 84 G CA -0.554 44.533 45.100 -0.021 0.000 0.807 84 G HN 0.710 nan 8.290 nan 0.000 0.482 85 V N -2.896 117.033 119.914 0.025 0.000 3.114 85 V HA 0.720 4.840 4.120 0.000 0.000 0.308 85 V C -0.691 175.517 176.094 0.190 0.000 1.168 85 V CA -0.726 61.633 62.300 0.098 0.000 1.015 85 V CB 2.361 34.163 31.823 -0.035 0.000 1.050 85 V HN 0.647 nan 8.190 nan 0.000 0.433 86 D N 0.978 121.516 120.400 0.230 0.000 2.454 86 D HA 0.468 5.108 4.640 0.000 0.000 0.219 86 D C 0.677 177.251 176.300 0.457 0.000 1.081 86 D CA 1.425 55.572 54.000 0.245 0.000 0.867 86 D CB 1.772 42.630 40.800 0.096 0.000 1.054 86 D HN 1.304 nan 8.370 nan 0.000 0.500 87 G N 0.665 109.724 108.800 0.431 0.000 2.361 87 G HA2 0.272 4.232 3.960 0.000 0.000 0.305 87 G HA3 0.272 4.232 3.960 0.000 0.000 0.305 87 G C -2.295 172.615 174.900 0.017 0.000 1.367 87 G CA -0.826 44.544 45.100 0.450 0.000 0.951 87 G HN 0.068 nan 8.290 nan 0.000 0.615 88 L N 0.080 121.279 121.223 -0.041 0.000 2.323 88 L HA 1.023 5.363 4.340 0.000 0.000 0.265 88 L C 0.027 176.757 176.870 -0.233 0.000 1.012 88 L CA -0.015 54.735 54.840 -0.150 0.000 0.820 88 L CB 2.063 44.038 42.059 -0.140 0.000 1.334 88 L HN 2.082 nan 8.230 nan 0.000 0.427 89 A N 2.696 125.445 122.820 -0.119 0.000 2.517 89 A HA 0.621 4.941 4.320 0.000 0.000 0.297 89 A C -1.863 175.854 177.584 0.221 0.000 1.050 89 A CA -0.398 51.626 52.037 -0.022 0.000 0.694 89 A CB 0.869 19.700 19.000 -0.281 0.000 1.277 89 A HN 0.622 nan 8.150 nan 0.000 0.400 90 F N 3.336 123.368 119.950 0.137 0.000 2.421 90 F HA 0.825 5.352 4.527 0.000 0.000 0.337 90 F C -0.824 174.998 175.800 0.037 0.000 1.105 90 F CA -1.253 56.710 58.000 -0.062 0.000 1.049 90 F CB 0.931 39.940 39.000 0.015 0.000 1.139 90 F HN 0.656 nan 8.300 nan 0.000 0.479 91 F N 4.338 123.578 119.950 -1.183 0.000 2.662 91 F HA 0.794 5.321 4.527 0.000 0.000 0.312 91 F C -2.534 172.781 175.800 -0.808 0.000 1.113 91 F CA -1.652 55.878 58.000 -0.783 0.000 0.951 91 F CB 1.140 39.883 39.000 -0.428 0.000 1.344 91 F HN 0.271 nan 8.300 nan 0.000 0.462 92 L N 2.607 123.623 121.223 -0.344 0.000 2.349 92 L HA 0.906 5.246 4.340 0.000 0.000 0.278 92 L C -0.252 176.614 176.870 -0.007 0.000 0.996 92 L CA -0.449 54.217 54.840 -0.290 0.000 0.825 92 L CB 1.479 43.399 42.059 -0.232 0.000 1.243 92 L HN 1.086 nan 8.230 nan 0.000 0.412 93 A N 4.008 126.844 122.820 0.026 0.000 2.532 93 A HA 0.982 5.302 4.320 0.000 0.000 0.290 93 A C -2.857 174.748 177.584 0.036 0.000 1.143 93 A CA -1.859 50.223 52.037 0.074 0.000 0.728 93 A CB 1.410 20.509 19.000 0.165 0.000 1.317 93 A HN 0.421 nan 8.150 nan 0.000 0.414 94 P HA 0.248 nan 4.420 nan 0.000 0.267 94 P C -0.119 177.206 177.300 0.041 0.000 1.200 94 P CA 0.532 63.661 63.100 0.048 0.000 0.772 94 P CB 0.449 32.172 31.700 0.038 0.000 0.855 95 A N 3.686 126.543 122.820 0.062 0.000 2.573 95 A HA -0.053 4.267 4.320 0.000 0.000 0.250 95 A C 0.628 178.215 177.584 0.004 0.000 1.049 95 A CA 0.304 52.368 52.037 0.044 0.000 0.767 95 A CB -1.174 17.866 19.000 0.067 0.000 0.965 95 A HN 0.745 nan 8.150 nan 0.000 0.514 96 N N 0.385 119.078 118.700 -0.011 0.000 2.738 96 N HA -0.150 4.590 4.740 0.000 0.000 0.249 96 N C 0.109 175.610 175.510 -0.014 0.000 1.047 96 N CA 1.317 54.353 53.050 -0.023 0.000 0.707 96 N CB -1.668 36.794 38.487 -0.041 0.000 0.937 96 N HN 0.919 nan 8.380 nan 0.000 0.545 97 S N -0.151 115.550 115.700 0.001 0.000 2.562 97 S HA 0.142 4.612 4.470 0.000 0.000 0.281 97 S C 0.385 174.970 174.600 -0.024 0.000 1.333 97 S CA -0.166 58.028 58.200 -0.011 0.000 1.052 97 S CB 0.736 63.934 63.200 -0.004 0.000 0.884 97 S HN 0.149 nan 8.310 nan 0.000 0.506 98 Q N 2.607 122.382 119.800 -0.042 0.000 2.215 98 Q HA 0.430 4.770 4.340 0.000 0.000 0.256 98 Q C -0.079 175.876 176.000 -0.075 0.000 0.972 98 Q CA -0.653 55.123 55.803 -0.045 0.000 0.889 98 Q CB 1.149 29.865 28.738 -0.036 0.000 1.281 98 Q HN 0.747 nan 8.270 nan 0.000 0.456 99 I N 3.313 123.840 120.570 -0.072 0.000 2.581 99 I HA 0.010 4.180 4.170 0.000 0.000 0.285 99 I C -1.813 174.253 176.117 -0.085 0.000 1.129 99 I CA -1.372 59.870 61.300 -0.098 0.000 1.397 99 I CB 0.007 37.962 38.000 -0.074 0.000 1.399 99 I HN 0.169 nan 8.210 nan 0.000 0.537 100 P HA -0.086 nan 4.420 nan 0.000 0.261 100 P C -0.083 177.187 177.300 -0.050 0.000 1.173 100 P CA 0.260 63.314 63.100 -0.078 0.000 0.760 100 P CB 0.433 32.075 31.700 -0.096 0.000 0.783 101 S N 3.156 118.836 115.700 -0.034 0.000 2.552 101 S HA 0.323 4.793 4.470 0.000 0.000 0.289 101 S C 1.176 175.766 174.600 -0.016 0.000 1.304 101 S CA 0.643 58.830 58.200 -0.022 0.000 1.063 101 S CB -0.862 62.329 63.200 -0.016 0.000 0.848 101 S HN 0.927 nan 8.310 nan 0.000 0.499 102 G N 3.323 112.115 108.800 -0.013 0.000 2.314 102 G HA2 -0.218 3.742 3.960 0.000 0.000 0.292 102 G HA3 -0.218 3.742 3.960 0.000 0.000 0.292 102 G C 0.123 175.020 174.900 -0.005 0.000 1.059 102 G CA 0.470 45.566 45.100 -0.006 0.000 0.982 102 G HN 0.913 nan 8.290 nan 0.000 0.505 103 S N -0.989 114.701 115.700 -0.017 0.000 2.694 103 S HA 0.910 5.380 4.470 0.000 0.000 0.278 103 S C 0.636 175.225 174.600 -0.019 0.000 1.152 103 S CA 0.653 58.840 58.200 -0.020 0.000 1.010 103 S CB 1.220 64.392 63.200 -0.047 0.000 1.104 103 S HN 1.981 nan 8.310 nan 0.000 0.547 104 S N -0.393 115.290 115.700 -0.027 0.000 2.570 104 S HA 0.674 5.144 4.470 0.000 0.000 0.270 104 S C 0.588 175.141 174.600 -0.077 0.000 1.149 104 S CA -0.239 57.939 58.200 -0.036 0.000 0.837 104 S CB 0.811 64.009 63.200 -0.004 0.000 1.124 104 S HN 0.979 nan 8.310 nan 0.000 0.465 105 A N 1.443 124.208 122.820 -0.091 0.000 1.917 105 A HA 0.087 4.407 4.320 0.000 0.000 0.219 105 A C 2.071 179.494 177.584 -0.269 0.000 1.182 105 A CA 2.240 54.200 52.037 -0.129 0.000 0.633 105 A CB -1.712 17.224 19.000 -0.106 0.000 0.819 105 A HN 1.586 nan 8.150 nan 0.000 0.448 106 G N -1.433 107.252 108.800 -0.191 0.000 2.559 106 G HA2 0.005 3.965 3.960 0.000 0.000 0.216 106 G HA3 0.005 3.965 3.960 0.000 0.000 0.216 106 G C 1.210 175.853 174.900 -0.429 0.000 1.126 106 G CA 0.863 45.845 45.100 -0.197 0.000 0.778 106 G HN 0.530 nan 8.290 nan 0.000 0.543 107 M N -0.326 119.071 119.600 -0.338 0.000 2.475 107 M HA 0.318 4.798 4.480 0.000 0.000 0.283 107 M C 0.058 176.297 176.300 -0.101 0.000 1.165 107 M CA -0.493 54.700 55.300 -0.178 0.000 0.976 107 M CB 0.385 32.989 32.600 0.006 0.000 1.428 107 M HN 0.088 nan 8.290 nan 0.000 0.495 108 F N 1.258 121.228 119.950 0.033 0.000 3.099 108 F HA -0.286 4.241 4.527 0.000 0.000 0.276 108 F C 1.345 177.049 175.800 -0.160 0.000 0.914 108 F CA 1.103 59.067 58.000 -0.060 0.000 0.948 108 F CB -2.731 36.240 39.000 -0.048 0.000 0.983 108 F HN 0.582 nan 8.300 nan 0.000 0.638 109 G N -0.699 108.068 108.800 -0.055 0.000 2.160 109 G HA2 -0.312 3.648 3.960 0.000 0.000 0.251 109 G HA3 -0.312 3.648 3.960 0.000 0.000 0.251 109 G C 0.692 175.422 174.900 -0.284 0.000 1.008 109 G CA 0.401 45.419 45.100 -0.137 0.000 0.724 109 G HN 0.596 nan 8.290 nan 0.000 0.514 110 L N -2.353 118.660 121.223 -0.350 0.000 2.642 110 L HA 0.496 4.836 4.340 0.000 0.000 0.233 110 L C 0.467 176.804 176.870 -0.887 0.000 1.077 110 L CA 0.015 54.426 54.840 -0.716 0.000 0.879 110 L CB 0.260 41.766 42.059 -0.922 0.000 1.151 110 L HN 0.120 nan 8.230 nan 0.000 0.495 111 F N -1.479 118.387 119.950 -0.140 0.000 2.551 111 F HA 0.355 4.883 4.527 0.000 0.000 0.316 111 F C 1.199 176.934 175.800 -0.109 0.000 1.089 111 F CA -0.457 57.465 58.000 -0.130 0.000 0.915 111 F CB 1.854 40.755 39.000 -0.164 0.000 1.186 111 F HN -0.402 nan 8.300 nan 0.000 0.456 112 S N 0.079 115.841 115.700 0.104 0.000 2.446 112 S HA 0.076 4.546 4.470 0.000 0.000 0.225 112 S C 0.493 175.116 174.600 0.038 0.000 1.016 112 S CA 0.915 59.139 58.200 0.041 0.000 0.943 112 S CB -0.052 63.163 63.200 0.024 0.000 0.786 112 S HN 0.747 nan 8.310 nan 0.000 0.508 113 S N -0.466 115.256 115.700 0.036 0.000 2.752 113 S HA 0.387 4.857 4.470 0.000 0.000 0.284 113 S C 0.129 174.648 174.600 -0.136 0.000 1.189 113 S CA 0.092 58.281 58.200 -0.018 0.000 0.835 113 S CB 0.995 64.190 63.200 -0.007 0.000 1.192 113 S HN 0.204 nan 8.310 nan 0.000 0.506 114 S N -0.089 115.520 115.700 -0.153 0.000 2.614 114 S HA 0.302 4.772 4.470 0.000 0.000 0.230 114 S C -0.317 174.138 174.600 -0.241 0.000 0.952 114 S CA -0.464 57.551 58.200 -0.308 0.000 0.949 114 S CB -0.738 62.365 63.200 -0.161 0.000 0.786 114 S HN 0.589 nan 8.310 nan 0.000 0.478 115 D N 1.919 122.216 120.400 -0.173 0.000 2.423 115 D HA 0.212 4.852 4.640 0.000 0.000 0.255 115 D C -0.251 175.951 176.300 -0.165 0.000 1.174 115 D CA -0.212 53.713 54.000 -0.124 0.000 1.008 115 D CB 1.277 42.041 40.800 -0.061 0.000 1.101 115 D HN 0.225 nan 8.370 nan 0.000 0.516 116 S N -0.107 115.529 115.700 -0.106 0.000 2.460 116 S HA 0.118 4.588 4.470 0.000 0.000 0.211 116 S C -0.420 174.158 174.600 -0.037 0.000 1.312 116 S CA -0.680 57.464 58.200 -0.092 0.000 1.256 116 S CB -0.499 62.655 63.200 -0.077 0.000 1.086 116 S HN 0.135 nan 8.310 nan 0.000 0.507 117 K N 1.669 122.059 120.400 -0.017 0.000 2.312 117 K HA 0.140 4.460 4.320 0.000 0.000 0.287 117 K C 1.386 178.004 176.600 0.031 0.000 1.062 117 K CA -0.116 56.177 56.287 0.011 0.000 0.934 117 K CB 0.916 33.428 32.500 0.020 0.000 1.027 117 K HN 0.519 nan 8.250 nan 0.000 0.478 118 S N 0.874 116.588 115.700 0.024 0.000 2.500 118 S HA -0.173 4.297 4.470 0.000 0.000 0.239 118 S C 1.744 176.368 174.600 0.040 0.000 0.989 118 S CA 1.372 59.590 58.200 0.030 0.000 0.951 118 S CB -0.290 62.922 63.200 0.020 0.000 0.759 118 S HN 0.629 nan 8.310 nan 0.000 0.523 119 S N 2.206 117.929 115.700 0.039 0.000 2.428 119 S HA -0.048 4.422 4.470 0.000 0.000 0.230 119 S C 1.475 176.100 174.600 0.042 0.000 1.014 119 S CA 0.790 59.013 58.200 0.038 0.000 0.957 119 S CB -0.941 62.277 63.200 0.030 0.000 0.784 119 S HN 0.714 nan 8.310 nan 0.000 0.499 120 N N 1.847 120.583 118.700 0.060 0.000 2.149 120 N HA -0.107 4.633 4.740 0.000 0.000 0.188 120 N C -0.127 175.402 175.510 0.031 0.000 1.019 120 N CA 0.964 54.051 53.050 0.062 0.000 0.857 120 N CB -0.461 38.134 38.487 0.179 0.000 0.997 120 N HN 0.461 nan 8.380 nan 0.000 0.426 121 Q N -0.183 119.649 119.800 0.054 0.000 2.443 121 Q HA -0.186 4.154 4.340 0.000 0.000 0.337 121 Q C -1.172 174.848 176.000 0.033 0.000 1.401 121 Q CA 0.470 56.303 55.803 0.050 0.000 0.943 121 Q CB -1.576 27.195 28.738 0.055 0.000 1.177 121 Q HN 0.531 nan 8.270 nan 0.000 0.394 122 I N 0.885 121.482 120.570 0.046 0.000 2.533 122 I HA 0.508 4.678 4.170 0.000 0.000 0.290 122 I C -0.181 175.984 176.117 0.080 0.000 1.056 122 I CA -0.885 60.424 61.300 0.016 0.000 1.057 122 I CB 1.843 39.753 38.000 -0.150 0.000 1.240 122 I HN 0.111 nan 8.210 nan 0.000 0.423 123 I N 5.368 125.974 120.570 0.060 0.000 2.466 123 I HA 0.734 4.904 4.170 0.000 0.000 0.289 123 I C -0.354 175.814 176.117 0.085 0.000 1.026 123 I CA -0.328 61.020 61.300 0.080 0.000 1.078 123 I CB 1.957 39.988 38.000 0.051 0.000 1.249 123 I HN 0.629 nan 8.210 nan 0.000 0.429 124 A N 5.450 128.343 122.820 0.121 0.000 2.587 124 A HA 0.824 5.144 4.320 0.000 0.000 0.293 124 A C -1.460 176.195 177.584 0.118 0.000 1.087 124 A CA -0.529 51.580 52.037 0.120 0.000 0.692 124 A CB 1.989 21.054 19.000 0.109 0.000 1.291 124 A HN 0.335 nan 8.150 nan 0.000 0.407 125 V N 2.394 122.386 119.914 0.130 0.000 2.334 125 V HA 0.397 4.517 4.120 0.000 0.000 0.281 125 V C -0.002 175.963 176.094 -0.216 0.000 1.016 125 V CA -0.358 61.942 62.300 0.001 0.000 0.832 125 V CB 0.903 32.804 31.823 0.130 0.000 0.999 125 V HN 0.981 nan 8.190 nan 0.000 0.439 126 E N 4.024 124.019 120.200 -0.342 0.000 2.242 126 E HA 0.594 4.945 4.350 0.000 0.000 0.275 126 E C -1.443 174.708 176.600 -0.749 0.000 1.002 126 E CA -0.682 55.431 56.400 -0.478 0.000 0.841 126 E CB 1.506 31.050 29.700 -0.261 0.000 1.109 126 E HN 0.442 nan 8.360 nan 0.000 0.394 127 F N 1.530 121.269 119.950 -0.352 0.000 2.449 127 F HA 0.205 4.732 4.527 0.000 0.000 0.329 127 F C -0.140 175.680 175.800 0.033 0.000 1.245 127 F CA -0.905 56.880 58.000 -0.358 0.000 1.193 127 F CB 0.838 39.488 39.000 -0.583 0.000 1.425 127 F HN 0.432 nan 8.300 nan 0.000 0.544 128 D N 1.336 121.802 120.400 0.109 0.000 2.358 128 D HA 0.043 4.683 4.640 0.000 0.000 0.258 128 D C 1.289 177.775 176.300 0.309 0.000 1.223 128 D CA 0.446 54.566 54.000 0.201 0.000 0.886 128 D CB 1.351 41.947 40.800 -0.339 0.000 1.120 128 D HN 0.518 nan 8.370 nan 0.000 0.482 129 T N 0.944 115.712 114.554 0.356 0.000 3.037 129 T HA -0.008 4.342 4.350 0.000 0.000 0.252 129 T C 0.624 175.513 174.700 0.315 0.000 1.073 129 T CA 0.006 62.200 62.100 0.157 0.000 1.091 129 T CB 0.052 68.871 68.868 -0.081 0.000 0.935 129 T HN 0.340 nan 8.240 nan 0.000 0.488 130 Y N 2.235 122.700 120.300 0.274 0.000 2.335 130 Y HA 0.492 5.042 4.550 0.000 0.000 0.338 130 Y C -0.428 175.691 175.900 0.364 0.000 0.977 130 Y CA -2.670 55.574 58.100 0.241 0.000 1.114 130 Y CB 1.151 39.672 38.460 0.100 0.000 1.182 130 Y HN 0.192 nan 8.280 nan 0.000 0.463 131 F N 2.082 121.633 119.950 -0.665 0.000 2.825 131 F HA 0.550 5.077 4.527 0.000 0.000 0.322 131 F C 0.593 175.992 175.800 -0.669 0.000 1.127 131 F CA -0.950 56.778 58.000 -0.454 0.000 1.164 131 F CB -0.451 38.505 39.000 -0.073 0.000 1.101 131 F HN 0.595 nan 8.300 nan 0.000 0.529 132 G N 1.888 109.730 108.800 -1.597 0.000 2.272 132 G HA2 0.068 4.028 3.960 0.000 0.000 0.247 132 G HA3 0.068 4.028 3.960 0.000 0.000 0.247 132 G C 0.610 175.249 174.900 -0.436 0.000 1.272 132 G CA -0.380 44.206 45.100 -0.858 0.000 0.921 132 G HN 0.436 nan 8.290 nan 0.000 0.495 133 K N 2.083 122.298 120.400 -0.308 0.000 2.439 133 K HA -0.026 4.294 4.320 0.000 0.000 0.197 133 K C 2.651 179.098 176.600 -0.254 0.000 1.041 133 K CA 0.813 56.942 56.287 -0.263 0.000 0.970 133 K CB 0.130 32.510 32.500 -0.199 0.000 0.773 133 K HN 0.539 nan 8.250 nan 0.000 0.479 134 A N 0.418 123.085 122.820 -0.256 0.000 1.902 134 A HA -0.158 4.163 4.320 0.000 0.000 0.217 134 A C 1.358 178.585 177.584 -0.595 0.000 1.181 134 A CA 1.346 53.111 52.037 -0.453 0.000 0.623 134 A CB -0.343 18.312 19.000 -0.575 0.000 0.818 134 A HN 0.328 nan 8.150 nan 0.000 0.443 135 Y N -1.950 118.322 120.300 -0.046 0.000 2.430 135 Y HA 0.280 4.830 4.550 0.000 0.000 0.254 135 Y C 0.640 176.390 175.900 -0.248 0.000 1.088 135 Y CA -0.198 57.863 58.100 -0.066 0.000 1.267 135 Y CB 0.356 38.811 38.460 -0.009 0.000 1.204 135 Y HN 0.224 nan 8.280 nan 0.000 0.515 136 N N 2.452 120.983 118.700 -0.281 0.000 2.844 136 N HA 0.139 4.879 4.740 0.000 0.000 0.268 136 N C -2.334 172.553 175.510 -1.039 0.000 1.574 136 N CA -1.153 51.279 53.050 -1.031 0.000 0.838 136 N CB 1.150 39.298 38.487 -0.566 0.000 1.177 136 N HN 0.027 nan 8.380 nan 0.000 0.495 137 P HA -0.114 nan 4.420 nan 0.000 0.223 137 P C 0.965 178.101 177.300 -0.274 0.000 1.151 137 P CA 0.857 63.711 63.100 -0.411 0.000 0.787 137 P CB -0.010 31.567 31.700 -0.204 0.000 0.788 138 W N 0.355 121.647 121.300 -0.012 0.000 2.436 138 W HA 0.131 4.791 4.660 0.000 0.000 0.284 138 W C 0.235 176.729 176.519 -0.042 0.000 1.225 138 W CA -0.050 57.279 57.345 -0.027 0.000 1.271 138 W CB -1.900 27.545 29.460 -0.024 0.000 1.114 138 W HN -0.250 nan 8.180 nan 0.000 0.559 139 D N 3.217 123.552 120.400 -0.108 0.000 2.382 139 D HA 0.054 4.694 4.640 0.000 0.000 0.240 139 D C -1.479 174.725 176.300 -0.159 0.000 1.146 139 D CA -1.161 52.830 54.000 -0.015 0.000 0.897 139 D CB 0.423 41.291 40.800 0.114 0.000 1.197 139 D HN -0.021 nan 8.370 nan 0.000 0.432 140 P HA 0.111 nan 4.420 nan 0.000 0.289 140 P C -0.206 176.792 177.300 -0.503 0.000 1.299 140 P CA -0.399 62.406 63.100 -0.491 0.000 0.766 140 P CB 0.773 32.027 31.700 -0.745 0.000 1.226 141 D N -0.294 119.681 120.400 -0.710 0.000 2.663 141 D HA 0.198 4.838 4.640 0.000 0.000 0.243 141 D C -0.142 175.783 176.300 -0.624 0.000 1.218 141 D CA 0.734 54.497 54.000 -0.394 0.000 0.846 141 D CB -0.811 39.865 40.800 -0.207 0.000 1.014 141 D HN 0.231 nan 8.370 nan 0.000 0.476 142 F N -2.434 117.078 119.950 -0.729 0.000 2.842 142 F HA 0.343 4.870 4.527 0.000 0.000 0.319 142 F C -0.551 174.785 175.800 -0.773 0.000 1.159 142 F CA -1.729 55.618 58.000 -1.087 0.000 0.902 142 F CB 0.413 39.198 39.000 -0.358 0.000 1.311 142 F HN -0.467 nan 8.300 nan 0.000 0.453 143 K N 2.219 122.493 120.400 -0.210 0.000 2.412 143 K HA 0.283 4.603 4.320 0.000 0.000 0.281 143 K C -0.458 176.426 176.600 0.473 0.000 1.027 143 K CA 0.012 56.392 56.287 0.157 0.000 0.989 143 K CB 0.068 32.608 32.500 0.067 0.000 0.935 143 K HN 0.841 nan 8.250 nan 0.000 0.475 144 H N 0.905 120.273 119.070 0.498 0.000 2.977 144 H HA 0.473 5.029 4.556 0.000 0.000 0.350 144 H C -0.831 174.703 175.328 0.343 0.000 1.238 144 H CA -1.045 55.274 56.048 0.452 0.000 1.124 144 H CB 1.035 31.057 29.762 0.433 0.000 1.866 144 H HN 0.327 nan 8.280 nan 0.000 0.550 145 I N 0.829 121.538 120.570 0.231 0.000 2.404 145 I HA 0.522 4.692 4.170 0.000 0.000 0.293 145 I C 0.179 176.315 176.117 0.031 0.000 0.992 145 I CA -0.513 60.705 61.300 -0.136 0.000 1.149 145 I CB 1.935 39.809 38.000 -0.210 0.000 1.315 145 I HN 0.795 nan 8.210 nan 0.000 0.446 146 G N 6.678 115.450 108.800 -0.047 0.000 2.620 146 G HA2 0.616 4.576 3.960 0.000 0.000 0.301 146 G HA3 0.616 4.576 3.960 0.000 0.000 0.301 146 G C -1.048 173.854 174.900 0.004 0.000 1.347 146 G CA -0.457 44.690 45.100 0.079 0.000 0.971 146 G HN 0.308 nan 8.290 nan 0.000 0.488 147 I N 2.013 122.609 120.570 0.044 0.000 2.304 147 I HA 0.295 4.465 4.170 0.000 0.000 0.291 147 I C -0.900 175.260 176.117 0.071 0.000 1.018 147 I CA -0.721 60.611 61.300 0.054 0.000 1.260 147 I CB 1.254 39.292 38.000 0.062 0.000 1.390 147 I HN 0.276 nan 8.210 nan 0.000 0.475 148 D N 6.296 126.750 120.400 0.091 0.000 2.256 148 D HA 0.437 5.078 4.640 0.000 0.000 0.240 148 D C -0.410 175.962 176.300 0.119 0.000 1.062 148 D CA -0.214 53.848 54.000 0.103 0.000 0.832 148 D CB 2.862 43.768 40.800 0.177 0.000 1.135 148 D HN 0.097 nan 8.370 nan 0.000 0.484 149 V N 2.961 122.921 119.914 0.076 0.000 2.357 149 V HA 0.244 4.364 4.120 0.000 0.000 0.281 149 V C 0.668 176.804 176.094 0.070 0.000 1.015 149 V CA -0.795 61.553 62.300 0.080 0.000 0.827 149 V CB 0.598 32.449 31.823 0.047 0.000 1.018 149 V HN 0.712 nan 8.190 nan 0.000 0.432 150 N N 1.615 120.411 118.700 0.160 0.000 2.857 150 N HA -0.204 4.536 4.740 0.000 0.000 0.242 150 N C 0.220 175.758 175.510 0.047 0.000 0.983 150 N CA 1.324 54.482 53.050 0.179 0.000 0.934 150 N CB -0.283 38.249 38.487 0.077 0.000 1.115 150 N HN 0.741 nan 8.380 nan 0.000 0.593 151 S N -1.118 114.439 115.700 -0.238 0.000 2.535 151 S HA 0.434 4.904 4.470 0.000 0.000 0.272 151 S C 0.166 174.186 174.600 -0.966 0.000 1.149 151 S CA -0.773 56.974 58.200 -0.756 0.000 0.888 151 S CB 1.448 64.416 63.200 -0.388 0.000 1.110 151 S HN 0.177 nan 8.310 nan 0.000 0.463 152 I N 3.273 123.001 120.570 -1.402 0.000 2.916 152 I HA 0.201 4.371 4.170 0.000 0.000 0.267 152 I C 1.009 176.758 176.117 -0.613 0.000 1.263 152 I CA 1.092 61.833 61.300 -0.931 0.000 1.471 152 I CB -0.278 37.081 38.000 -1.069 0.000 1.089 152 I HN 0.613 nan 8.210 nan 0.000 0.468 153 K N 1.273 121.365 120.400 -0.514 0.000 2.219 153 K HA 0.195 4.515 4.320 0.000 0.000 0.280 153 K C 0.048 176.595 176.600 -0.089 0.000 1.104 153 K CA -0.162 56.002 56.287 -0.204 0.000 0.925 153 K CB 0.203 32.629 32.500 -0.123 0.000 1.261 153 K HN 0.166 nan 8.250 nan 0.000 0.445 154 S N 3.710 119.415 115.700 0.009 0.000 2.554 154 S HA -0.077 4.393 4.470 0.000 0.000 0.290 154 S C 1.503 176.120 174.600 0.028 0.000 1.309 154 S CA -0.183 58.044 58.200 0.045 0.000 1.047 154 S CB 0.282 63.550 63.200 0.114 0.000 0.828 154 S HN 0.740 nan 8.310 nan 0.000 0.509 155 I N -1.585 119.003 120.570 0.029 0.000 3.419 155 I HA 0.359 4.529 4.170 0.000 0.000 0.286 155 I C 0.530 176.668 176.117 0.036 0.000 1.268 155 I CA 0.574 61.889 61.300 0.025 0.000 1.414 155 I CB 0.033 38.048 38.000 0.024 0.000 1.074 155 I HN 0.392 nan 8.210 nan 0.000 0.457 156 K N 1.319 121.749 120.400 0.050 0.000 2.570 156 K HA 0.392 4.712 4.320 0.000 0.000 0.256 156 K C -0.999 175.649 176.600 0.079 0.000 0.939 156 K CA -0.286 56.035 56.287 0.058 0.000 0.833 156 K CB 1.808 34.338 32.500 0.051 0.000 1.318 156 K HN 0.284 nan 8.250 nan 0.000 0.433 157 T N -1.149 113.464 114.554 0.099 0.000 2.887 157 T HA 0.763 5.113 4.350 0.000 0.000 0.292 157 T C -1.194 173.598 174.700 0.154 0.000 1.087 157 T CA -0.830 61.360 62.100 0.150 0.000 1.009 157 T CB 1.831 70.801 68.868 0.169 0.000 1.203 157 T HN 0.349 nan 8.240 nan 0.000 0.518 158 V N 0.017 120.036 119.914 0.175 0.000 3.048 158 V HA 0.578 4.698 4.120 0.000 0.000 0.303 158 V C -0.895 175.224 176.094 0.042 0.000 1.214 158 V CA -1.128 61.224 62.300 0.087 0.000 0.984 158 V CB 2.087 33.944 31.823 0.056 0.000 1.054 158 V HN 1.188 nan 8.190 nan 0.000 0.430 159 K N 4.438 124.681 120.400 -0.261 0.000 2.447 159 K HA 0.049 4.369 4.320 0.000 0.000 0.281 159 K C -1.088 175.537 176.600 0.041 0.000 1.031 159 K CA -0.198 55.805 56.287 -0.473 0.000 1.019 159 K CB 0.355 32.385 32.500 -0.783 0.000 0.918 159 K HN 0.657 nan 8.250 nan 0.000 0.476 160 W N 6.107 127.397 121.300 -0.017 0.000 2.316 160 W HA 0.193 4.854 4.660 0.000 0.000 0.308 160 W C -0.842 175.789 176.519 0.186 0.000 1.106 160 W CA -1.165 56.271 57.345 0.151 0.000 1.262 160 W CB 0.612 30.222 29.460 0.250 0.000 1.233 160 W HN 0.569 nan 8.180 nan 0.000 0.447 161 D N 6.271 126.920 120.400 0.415 0.000 2.801 161 D HA -0.073 4.567 4.640 0.000 0.000 0.232 161 D C 0.053 176.407 176.300 0.090 0.000 1.128 161 D CA -0.076 54.028 54.000 0.174 0.000 1.003 161 D CB -0.523 40.376 40.800 0.165 0.000 1.110 161 D HN 0.429 nan 8.370 nan 0.000 0.477 162 W N 2.542 123.521 121.300 -0.535 0.000 2.343 162 W HA -0.054 4.606 4.660 0.000 0.000 0.337 162 W C -0.080 176.174 176.519 -0.442 0.000 1.320 162 W CA -0.235 56.684 57.345 -0.709 0.000 1.290 162 W CB 0.514 29.305 29.460 -1.115 0.000 1.206 162 W HN -0.046 nan 8.180 nan 0.000 0.565 163 R N 6.224 126.065 120.500 -1.098 0.000 2.337 163 R HA 0.108 4.448 4.340 0.000 0.000 0.319 163 R C -0.204 175.266 176.300 -1.383 0.000 0.954 163 R CA -0.955 54.407 56.100 -1.229 0.000 0.840 163 R CB 0.757 30.300 30.300 -1.263 0.000 1.164 163 R HN 0.691 nan 8.270 nan 0.000 0.472 164 N N 0.908 118.645 118.700 -1.605 0.000 2.411 164 N HA -0.078 4.662 4.740 0.000 0.000 0.261 164 N C 0.891 176.146 175.510 -0.425 0.000 1.248 164 N CA 1.396 53.782 53.050 -1.107 0.000 0.885 164 N CB 0.429 38.407 38.487 -0.849 0.000 1.062 164 N HN 0.788 nan 8.380 nan 0.000 0.471 165 G N 2.139 110.863 108.800 -0.126 0.000 2.245 165 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 165 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 165 G C -0.022 174.855 174.900 -0.039 0.000 0.985 165 G CA 0.182 45.262 45.100 -0.034 0.000 0.625 165 G HN 0.628 nan 8.290 nan 0.000 0.536 166 E N 0.159 120.287 120.200 -0.119 0.000 2.343 166 E HA 0.491 4.842 4.350 0.000 0.000 0.269 166 E C 0.613 177.295 176.600 0.137 0.000 1.047 166 E CA -0.519 55.851 56.400 -0.051 0.000 0.874 166 E CB 1.640 31.198 29.700 -0.236 0.000 1.033 166 E HN 0.184 nan 8.360 nan 0.000 0.409 167 V N 1.745 121.734 119.914 0.126 0.000 2.530 167 V HA 0.370 4.490 4.120 0.000 0.000 0.282 167 V C 0.316 176.407 176.094 -0.005 0.000 1.048 167 V CA -0.406 61.924 62.300 0.051 0.000 0.997 167 V CB 0.995 32.835 31.823 0.028 0.000 0.987 167 V HN 0.694 nan 8.190 nan 0.000 0.477 168 A N 3.981 126.572 122.820 -0.383 0.000 2.330 168 A HA 0.692 5.013 4.320 0.000 0.000 0.327 168 A C -0.687 176.603 177.584 -0.490 0.000 1.155 168 A CA -0.694 50.896 52.037 -0.745 0.000 0.803 168 A CB 0.757 18.990 19.000 -1.277 0.000 1.208 168 A HN 0.750 nan 8.150 nan 0.000 0.477 169 D N 1.728 121.911 120.400 -0.360 0.000 2.349 169 D HA 0.474 5.114 4.640 0.000 0.000 0.232 169 D C -0.605 175.531 176.300 -0.272 0.000 1.071 169 D CA 0.145 54.006 54.000 -0.231 0.000 0.832 169 D CB 1.731 42.445 40.800 -0.144 0.000 1.086 169 D HN 0.181 nan 8.370 nan 0.000 0.504 170 V N 2.048 121.739 119.914 -0.372 0.000 2.581 170 V HA 0.535 4.655 4.120 0.000 0.000 0.303 170 V C 0.140 175.984 176.094 -0.417 0.000 1.041 170 V CA -0.846 61.187 62.300 -0.445 0.000 0.907 170 V CB 2.285 33.668 31.823 -0.734 0.000 0.994 170 V HN 0.223 nan 8.190 nan 0.000 0.442 171 V N 5.686 125.464 119.914 -0.226 0.000 2.482 171 V HA 0.528 4.648 4.120 0.000 0.000 0.295 171 V C -0.519 175.532 176.094 -0.071 0.000 1.026 171 V CA -0.237 61.986 62.300 -0.128 0.000 0.856 171 V CB 1.732 33.503 31.823 -0.086 0.000 1.001 171 V HN 0.714 nan 8.190 nan 0.000 0.424 172 I N 4.528 125.083 120.570 -0.025 0.000 2.433 172 I HA 0.660 4.830 4.170 0.000 0.000 0.292 172 I C 0.132 176.249 176.117 -0.001 0.000 1.001 172 I CA -0.293 61.027 61.300 0.033 0.000 1.119 172 I CB 2.482 40.559 38.000 0.128 0.000 1.289 172 I HN 0.721 nan 8.210 nan 0.000 0.438 173 T N 2.176 116.695 114.554 -0.059 0.000 2.893 173 T HA 0.540 4.891 4.350 0.000 0.000 0.291 173 T C -1.248 173.306 174.700 -0.244 0.000 1.028 173 T CA -0.746 61.254 62.100 -0.167 0.000 0.995 173 T CB 1.909 70.697 68.868 -0.133 0.000 1.051 173 T HN 0.410 nan 8.240 nan 0.000 0.470 174 Y N 1.642 121.573 120.300 -0.614 0.000 2.327 174 Y HA 0.557 5.108 4.550 0.000 0.000 0.325 174 Y C -0.480 175.204 175.900 -0.360 0.000 0.999 174 Y CA -1.199 56.544 58.100 -0.595 0.000 1.195 174 Y CB 1.491 39.283 38.460 -1.114 0.000 1.132 174 Y HN 0.754 nan 8.280 nan 0.000 0.455 175 R N 4.984 124.981 120.500 -0.838 0.000 2.280 175 R HA 0.486 4.826 4.340 0.000 0.000 0.326 175 R C 1.039 176.860 176.300 -0.798 0.000 1.080 175 R CA 0.259 55.987 56.100 -0.620 0.000 1.002 175 R CB 1.038 31.124 30.300 -0.356 0.000 1.136 175 R HN 0.915 nan 8.270 nan 0.000 0.509 176 A N 5.422 127.845 122.820 -0.661 0.000 1.903 176 A HA -0.154 4.166 4.320 0.000 0.000 0.219 176 A C -0.515 176.943 177.584 -0.209 0.000 1.191 176 A CA 1.423 53.248 52.037 -0.353 0.000 0.638 176 A CB -0.993 17.989 19.000 -0.029 0.000 0.823 176 A HN 0.490 nan 8.150 nan 0.000 0.451 177 P HA -0.142 nan 4.420 nan 0.000 0.216 177 P C 1.438 178.669 177.300 -0.115 0.000 1.153 177 P CA 2.207 65.241 63.100 -0.111 0.000 0.858 177 P CB -0.203 31.437 31.700 -0.101 0.000 0.789 178 T N -5.004 109.454 114.554 -0.161 0.000 3.145 178 T HA 0.228 4.578 4.350 0.000 0.000 0.255 178 T C 0.589 175.210 174.700 -0.133 0.000 1.039 178 T CA -0.448 61.575 62.100 -0.128 0.000 0.928 178 T CB -0.819 67.978 68.868 -0.119 0.000 1.029 178 T HN 0.035 nan 8.240 nan 0.000 0.554 179 K N 1.473 121.763 120.400 -0.184 0.000 2.975 179 K HA -0.176 4.144 4.320 0.000 0.000 0.257 179 K C 0.004 176.587 176.600 -0.030 0.000 1.005 179 K CA 0.717 56.954 56.287 -0.083 0.000 0.738 179 K CB -2.255 30.266 32.500 0.034 0.000 1.236 179 K HN 0.764 nan 8.250 nan 0.000 0.483 180 S N 0.099 115.687 115.700 -0.186 0.000 2.509 180 S HA 0.661 5.131 4.470 0.000 0.000 0.297 180 S C -0.579 174.014 174.600 -0.012 0.000 1.118 180 S CA -1.182 56.982 58.200 -0.060 0.000 1.074 180 S CB 2.076 65.228 63.200 -0.080 0.000 1.038 180 S HN 0.216 nan 8.310 nan 0.000 0.498 181 L N 2.791 124.083 121.223 0.114 0.000 2.313 181 L HA 0.674 5.014 4.340 0.000 0.000 0.283 181 L C -0.680 176.228 176.870 0.062 0.000 1.013 181 L CA 0.185 55.116 54.840 0.153 0.000 0.816 181 L CB 1.814 44.001 42.059 0.213 0.000 1.236 181 L HN 0.956 nan 8.230 nan 0.000 0.419 182 T N 4.335 118.906 114.554 0.028 0.000 2.840 182 T HA 0.529 4.879 4.350 0.000 0.000 0.287 182 T C -0.707 174.006 174.700 0.020 0.000 0.991 182 T CA -0.424 61.682 62.100 0.011 0.000 0.964 182 T CB 1.426 70.281 68.868 -0.021 0.000 0.954 182 T HN 0.266 nan 8.240 nan 0.000 0.438 183 V N 2.496 122.427 119.914 0.028 0.000 2.407 183 V HA 0.396 4.516 4.120 0.000 0.000 0.278 183 V C 0.058 176.160 176.094 0.014 0.000 1.037 183 V CA -0.709 61.611 62.300 0.034 0.000 0.900 183 V CB 1.286 33.126 31.823 0.029 0.000 0.983 183 V HN 1.060 nan 8.190 nan 0.000 0.459 184 C N 7.435 126.733 119.300 -0.003 0.000 2.437 184 C HA 0.621 5.081 4.460 0.000 0.000 0.307 184 C C -0.335 174.628 174.990 -0.044 0.000 1.093 184 C CA -0.616 58.389 59.018 -0.022 0.000 1.463 184 C CB -0.574 27.143 27.740 -0.039 0.000 1.926 184 C HN 0.914 nan 8.230 nan 0.000 0.420 185 L N 5.783 126.992 121.223 -0.024 0.000 2.325 185 L HA 0.890 5.230 4.340 0.000 0.000 0.278 185 L C -0.153 176.661 176.870 -0.093 0.000 1.023 185 L CA 0.411 55.208 54.840 -0.072 0.000 0.811 185 L CB 1.735 43.785 42.059 -0.016 0.000 1.249 185 L HN 0.755 nan 8.230 nan 0.000 0.431 186 S N 2.021 117.602 115.700 -0.198 0.000 2.535 186 S HA 0.472 4.942 4.470 0.000 0.000 0.272 186 S C -1.505 172.939 174.600 -0.259 0.000 1.149 186 S CA -0.733 57.380 58.200 -0.146 0.000 0.888 186 S CB 1.054 64.215 63.200 -0.064 0.000 1.110 186 S HN 0.434 nan 8.310 nan 0.000 0.463 187 Y N 2.939 123.239 120.300 -0.000 0.000 2.417 187 Y HA 0.416 4.966 4.550 0.000 0.000 0.336 187 Y C -1.485 174.398 175.900 -0.028 0.000 0.961 187 Y CA -1.961 56.123 58.100 -0.026 0.000 1.215 187 Y CB 1.513 39.961 38.460 -0.020 0.000 1.120 187 Y HN 0.537 nan 8.280 nan 0.000 0.499 188 P HA -0.209 nan 4.420 nan 0.000 0.219 188 P C 1.437 178.765 177.300 0.047 0.000 1.146 188 P CA 1.809 64.936 63.100 0.045 0.000 0.808 188 P CB 0.317 32.027 31.700 0.018 0.000 0.779 189 S N 1.204 116.941 115.700 0.060 0.000 2.359 189 S HA -0.161 4.309 4.470 0.000 0.000 0.224 189 S C 1.412 176.015 174.600 0.006 0.000 1.035 189 S CA 1.713 59.925 58.200 0.021 0.000 1.018 189 S CB -1.109 62.091 63.200 -0.001 0.000 0.876 189 S HN 0.263 nan 8.310 nan 0.000 0.448 190 D N -0.967 119.443 120.400 0.016 0.000 2.563 190 D HA 0.288 4.928 4.640 0.000 0.000 0.237 190 D C 1.200 177.515 176.300 0.024 0.000 1.282 190 D CA 0.298 54.297 54.000 -0.001 0.000 0.816 190 D CB -0.265 40.508 40.800 -0.045 0.000 1.066 190 D HN 0.601 nan 8.370 nan 0.000 0.501 191 G N 0.543 109.373 108.800 0.049 0.000 2.196 191 G HA2 -0.317 3.643 3.960 0.000 0.000 0.268 191 G HA3 -0.317 3.643 3.960 0.000 0.000 0.268 191 G C 0.523 175.469 174.900 0.077 0.000 0.975 191 G CA 0.743 45.873 45.100 0.051 0.000 0.648 191 G HN 0.461 nan 8.290 nan 0.000 0.538 192 T N 1.670 116.293 114.554 0.116 0.000 2.867 192 T HA 0.482 4.832 4.350 0.000 0.000 0.297 192 T C 0.519 175.345 174.700 0.210 0.000 0.989 192 T CA 0.914 63.110 62.100 0.160 0.000 1.159 192 T CB 1.007 69.984 68.868 0.181 0.000 0.928 192 T HN 1.337 nan 8.240 nan 0.000 0.538 193 S N 3.528 119.318 115.700 0.150 0.000 2.546 193 S HA 0.699 5.169 4.470 0.000 0.000 0.274 193 S C -1.236 173.434 174.600 0.116 0.000 1.121 193 S CA -1.202 57.067 58.200 0.115 0.000 0.887 193 S CB 1.790 65.022 63.200 0.053 0.000 1.094 193 S HN 0.548 nan 8.310 nan 0.000 0.474 194 N N 0.549 119.314 118.700 0.110 0.000 2.321 194 N HA 0.689 5.429 4.740 0.000 0.000 0.290 194 N C -1.432 174.112 175.510 0.057 0.000 1.212 194 N CA -0.535 52.577 53.050 0.103 0.000 0.767 194 N CB 2.249 40.839 38.487 0.171 0.000 1.494 194 N HN 0.851 nan 8.380 nan 0.000 0.479 195 I N 0.660 121.256 120.570 0.044 0.000 2.841 195 I HA 0.550 4.720 4.170 0.000 0.000 0.298 195 I C -1.863 174.268 176.117 0.024 0.000 1.304 195 I CA -0.790 60.526 61.300 0.025 0.000 1.019 195 I CB 2.151 40.160 38.000 0.014 0.000 1.282 195 I HN 0.458 nan 8.210 nan 0.000 0.432 196 I N 4.733 125.313 120.570 0.018 0.000 2.775 196 I HA 0.589 4.759 4.170 0.000 0.000 0.295 196 I C -1.357 174.772 176.117 0.021 0.000 1.287 196 I CA 0.217 61.529 61.300 0.021 0.000 1.029 196 I CB 2.449 40.462 38.000 0.022 0.000 1.282 196 I HN 0.562 nan 8.210 nan 0.000 0.426 197 T N 5.748 120.315 114.554 0.022 0.000 2.900 197 T HA 0.995 5.345 4.350 0.000 0.000 0.295 197 T C -1.121 173.598 174.700 0.032 0.000 1.044 197 T CA -0.481 61.632 62.100 0.022 0.000 0.995 197 T CB 1.730 70.603 68.868 0.008 0.000 1.072 197 T HN 0.898 nan 8.240 nan 0.000 0.473 198 A N 1.334 124.180 122.820 0.043 0.000 2.604 198 A HA 0.764 5.084 4.320 0.000 0.000 0.295 198 A C -0.707 176.915 177.584 0.064 0.000 1.067 198 A CA -0.808 51.259 52.037 0.050 0.000 0.683 198 A CB 1.482 20.516 19.000 0.057 0.000 1.281 198 A HN 0.622 nan 8.150 nan 0.000 0.407 199 S N 0.106 115.839 115.700 0.054 0.000 2.499 199 S HA 0.645 5.115 4.470 0.000 0.000 0.279 199 S C -0.488 174.163 174.600 0.085 0.000 1.219 199 S CA -0.361 57.877 58.200 0.063 0.000 1.062 199 S CB 0.855 64.075 63.200 0.033 0.000 0.978 199 S HN 0.935 nan 8.310 nan 0.000 0.489 200 V N 2.641 122.638 119.914 0.138 0.000 2.851 200 V HA 0.369 4.489 4.120 0.000 0.000 0.307 200 V C -1.094 175.091 176.094 0.151 0.000 1.129 200 V CA -0.954 61.418 62.300 0.120 0.000 0.932 200 V CB 2.321 34.210 31.823 0.109 0.000 1.024 200 V HN 0.749 nan 8.190 nan 0.000 0.426 201 D N 3.222 123.660 120.400 0.063 0.000 2.454 201 D HA 0.432 5.072 4.640 0.000 0.000 0.225 201 D C 1.037 177.311 176.300 -0.043 0.000 1.081 201 D CA -0.280 53.742 54.000 0.036 0.000 0.864 201 D CB 1.344 42.131 40.800 -0.022 0.000 1.040 201 D HN 0.449 nan 8.370 nan 0.000 0.517 202 L N 3.124 124.319 121.223 -0.046 0.000 2.043 202 L HA -0.192 4.148 4.340 0.000 0.000 0.212 202 L C 2.463 179.181 176.870 -0.252 0.000 1.075 202 L CA 1.070 55.841 54.840 -0.115 0.000 0.752 202 L CB -0.366 41.640 42.059 -0.087 0.000 0.891 202 L HN 0.415 nan 8.230 nan 0.000 0.432 203 K N 0.581 120.714 120.400 -0.444 0.000 2.113 203 K HA -0.210 4.110 4.320 0.000 0.000 0.208 203 K C 1.928 178.105 176.600 -0.705 0.000 1.047 203 K CA 1.584 57.249 56.287 -1.037 0.000 0.928 203 K CB -0.086 31.903 32.500 -0.852 0.000 0.716 203 K HN 0.328 nan 8.250 nan 0.000 0.446 204 A N -0.051 122.557 122.820 -0.352 0.000 2.206 204 A HA 0.071 4.391 4.320 0.000 0.000 0.211 204 A C 1.583 179.098 177.584 -0.115 0.000 1.158 204 A CA 0.691 52.605 52.037 -0.204 0.000 0.761 204 A CB -0.069 18.855 19.000 -0.127 0.000 0.801 204 A HN 0.330 nan 8.150 nan 0.000 0.473 205 I N -1.805 118.705 120.570 -0.101 0.000 3.873 205 I HA 0.205 4.375 4.170 0.000 0.000 0.284 205 I C 0.134 176.273 176.117 0.038 0.000 1.186 205 I CA 0.125 61.413 61.300 -0.019 0.000 1.362 205 I CB 0.204 38.200 38.000 -0.007 0.000 1.432 205 I HN 0.046 nan 8.210 nan 0.000 0.454 206 L N 2.468 123.731 121.223 0.066 0.000 2.352 206 L HA 0.465 4.805 4.340 0.000 0.000 0.269 206 L C -2.325 174.771 176.870 0.377 0.000 1.034 206 L CA -1.852 53.086 54.840 0.164 0.000 0.806 206 L CB 0.498 42.641 42.059 0.139 0.000 1.244 206 L HN -0.156 nan 8.230 nan 0.000 0.447 207 P HA 0.133 nan 4.420 nan 0.000 0.277 207 P C -0.143 177.267 177.300 0.184 0.000 1.271 207 P CA -0.409 62.900 63.100 0.349 0.000 0.795 207 P CB 0.898 32.702 31.700 0.174 0.000 1.101 208 E N -0.193 119.768 120.200 -0.398 0.000 2.070 208 E HA -0.176 4.175 4.350 0.000 0.000 0.197 208 E C -0.082 176.127 176.600 -0.652 0.000 1.004 208 E CA 1.612 57.391 56.400 -1.034 0.000 0.805 208 E CB -0.195 28.875 29.700 -1.050 0.000 0.744 208 E HN 0.487 nan 8.360 nan 0.000 0.451 209 W N 1.351 122.543 121.300 -0.181 0.000 2.291 209 W HA 0.312 4.972 4.660 0.000 0.000 0.312 209 W C -0.110 176.378 176.519 -0.052 0.000 1.061 209 W CA -0.808 56.477 57.345 -0.099 0.000 1.296 209 W CB 0.886 30.290 29.460 -0.094 0.000 1.223 209 W HN -0.186 nan 8.180 nan 0.000 0.421 210 V N 0.279 120.269 119.914 0.128 0.000 3.234 210 V HA 0.816 4.936 4.120 0.000 0.000 0.317 210 V C -0.298 175.817 176.094 0.034 0.000 1.147 210 V CA -1.091 61.244 62.300 0.058 0.000 1.037 210 V CB 1.764 33.578 31.823 -0.014 0.000 1.148 210 V HN 0.275 nan 8.190 nan 0.000 0.455 211 S N 0.204 115.877 115.700 -0.045 0.000 2.557 211 S HA 0.771 5.241 4.470 0.000 0.000 0.291 211 S C -0.619 173.813 174.600 -0.281 0.000 1.116 211 S CA -0.392 57.751 58.200 -0.094 0.000 0.992 211 S CB 1.543 64.710 63.200 -0.054 0.000 1.028 211 S HN 1.459 nan 8.310 nan 0.000 0.484 212 V N 1.060 120.762 119.914 -0.353 0.000 2.769 212 V HA 1.122 5.242 4.120 0.000 0.000 0.312 212 V C 0.412 176.115 176.094 -0.652 0.000 1.058 212 V CA -0.117 61.790 62.300 -0.653 0.000 0.952 212 V CB 1.012 32.467 31.823 -0.614 0.000 1.019 212 V HN 1.090 nan 8.190 nan 0.000 0.445 213 G N 1.308 109.350 108.800 -1.264 0.000 2.335 213 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 213 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 213 G C -1.881 172.148 174.900 -1.452 0.000 1.261 213 G CA -0.720 43.693 45.100 -1.144 0.000 0.871 213 G HN 0.747 nan 8.290 nan 0.000 0.491 214 F N 0.595 120.267 119.950 -0.462 0.000 2.598 214 F HA 0.867 5.394 4.527 0.000 0.000 0.327 214 F C 0.711 176.593 175.800 0.137 0.000 1.057 214 F CA -0.116 57.775 58.000 -0.181 0.000 0.957 214 F CB 2.629 41.411 39.000 -0.364 0.000 1.278 214 F HN 0.805 nan 8.300 nan 0.000 0.484 215 S N -0.321 115.542 115.700 0.273 0.000 2.588 215 S HA 0.953 5.423 4.470 0.000 0.000 0.269 215 S C -0.912 173.702 174.600 0.024 0.000 1.157 215 S CA -0.362 57.900 58.200 0.103 0.000 0.824 215 S CB 1.787 64.951 63.200 -0.060 0.000 1.126 215 S HN 1.417 nan 8.310 nan 0.000 0.464 216 G N -1.014 107.795 108.800 0.016 0.000 2.495 216 G HA2 0.787 4.747 3.960 0.000 0.000 0.294 216 G HA3 0.787 4.747 3.960 0.000 0.000 0.294 216 G C -0.528 174.356 174.900 -0.027 0.000 1.397 216 G CA -0.118 44.967 45.100 -0.026 0.000 0.790 216 G HN 1.712 nan 8.290 nan 0.000 0.486 217 G N -2.255 106.475 108.800 -0.117 0.000 2.608 217 G HA2 0.671 4.631 3.960 0.000 0.000 0.291 217 G HA3 0.671 4.631 3.960 0.000 0.000 0.291 217 G C -2.024 172.839 174.900 -0.061 0.000 1.425 217 G CA -0.260 44.799 45.100 -0.067 0.000 0.787 217 G HN 1.435 nan 8.290 nan 0.000 0.484 218 V N 0.710 120.621 119.914 -0.005 0.000 2.555 218 V HA 0.508 4.628 4.120 0.000 0.000 0.283 218 V C 0.858 176.936 176.094 -0.027 0.000 1.020 218 V CA 0.179 62.494 62.300 0.024 0.000 0.883 218 V CB 1.351 33.231 31.823 0.095 0.000 1.030 218 V HN 1.279 nan 8.190 nan 0.000 0.448 219 G N 2.793 111.532 108.800 -0.101 0.000 2.985 219 G HA2 0.072 4.032 3.960 0.000 0.000 0.209 219 G HA3 0.072 4.032 3.960 0.000 0.000 0.209 219 G C 0.418 175.208 174.900 -0.184 0.000 1.165 219 G CA 0.139 45.144 45.100 -0.159 0.000 0.776 219 G HN 0.635 nan 8.290 nan 0.000 0.541 220 N N -0.779 117.844 118.700 -0.128 0.000 2.655 220 N HA 0.273 5.013 4.740 0.000 0.000 0.277 220 N C 0.994 176.499 175.510 -0.007 0.000 1.177 220 N CA 0.000 52.986 53.050 -0.108 0.000 0.882 220 N CB 1.147 39.522 38.487 -0.187 0.000 1.481 220 N HN -0.090 nan 8.380 nan 0.000 0.547 221 A N 2.831 125.666 122.820 0.024 0.000 2.139 221 A HA -0.082 4.238 4.320 0.000 0.000 0.221 221 A C 2.043 179.680 177.584 0.088 0.000 1.159 221 A CA 1.993 54.081 52.037 0.084 0.000 0.662 221 A CB -0.331 18.691 19.000 0.037 0.000 0.796 221 A HN 0.753 nan 8.150 nan 0.000 0.463 222 A N -0.268 122.577 122.820 0.043 0.000 1.898 222 A HA -0.062 4.258 4.320 0.000 0.000 0.216 222 A C 1.417 179.050 177.584 0.081 0.000 1.181 222 A CA 1.156 53.220 52.037 0.044 0.000 0.620 222 A CB -0.183 18.825 19.000 0.014 0.000 0.819 222 A HN 0.561 nan 8.150 nan 0.000 0.442 223 E N -0.554 119.690 120.200 0.074 0.000 2.462 223 E HA 0.236 4.587 4.350 0.000 0.000 0.255 223 E C -0.916 175.760 176.600 0.126 0.000 1.311 223 E CA -0.667 55.787 56.400 0.090 0.000 1.629 223 E CB -0.087 29.638 29.700 0.042 0.000 1.510 223 E HN 0.525 nan 8.360 nan 0.000 0.438 224 F N 2.985 122.953 119.950 0.031 0.000 2.506 224 F HA 0.010 4.537 4.527 0.000 0.000 0.351 224 F C 0.496 176.328 175.800 0.053 0.000 1.136 224 F CA 0.245 58.272 58.000 0.044 0.000 1.298 224 F CB 0.490 39.511 39.000 0.036 0.000 1.145 224 F HN 0.139 nan 8.300 nan 0.000 0.593 225 E N 2.397 121.989 120.200 -1.013 0.000 2.390 225 E HA 0.369 4.719 4.350 0.000 0.000 0.280 225 E C -1.557 174.376 176.600 -1.111 0.000 0.992 225 E CA -1.022 54.913 56.400 -0.775 0.000 0.790 225 E CB 1.362 30.843 29.700 -0.365 0.000 1.248 225 E HN 0.575 nan 8.360 nan 0.000 0.447 226 T N -0.688 113.476 114.554 -0.650 0.000 2.874 226 T HA 0.368 4.718 4.350 0.000 0.000 0.281 226 T C -0.072 174.284 174.700 -0.573 0.000 0.994 226 T CA -0.595 61.254 62.100 -0.419 0.000 1.015 226 T CB 0.714 69.541 68.868 -0.068 0.000 1.028 226 T HN 0.561 nan 8.240 nan 0.000 0.523 227 H N 0.883 119.954 119.070 0.002 0.000 2.490 227 H HA 0.286 4.842 4.556 0.000 0.000 0.230 227 H C -1.240 174.092 175.328 0.007 0.000 1.417 227 H CA -0.647 55.417 56.048 0.027 0.000 1.449 227 H CB 0.277 30.035 29.762 -0.007 0.000 1.649 227 H HN 0.610 nan 8.280 nan 0.000 0.519 228 D N 1.983 122.451 120.400 0.114 0.000 2.280 228 D HA 0.133 4.773 4.640 0.000 0.000 0.236 228 D C 0.229 176.584 176.300 0.092 0.000 1.082 228 D CA -0.360 53.688 54.000 0.079 0.000 0.834 228 D CB 2.904 43.764 40.800 0.100 0.000 1.100 228 D HN 0.196 nan 8.370 nan 0.000 0.486 229 V N 3.293 123.180 119.914 -0.045 0.000 2.394 229 V HA 0.166 4.286 4.120 0.000 0.000 0.282 229 V C 0.188 176.398 176.094 0.194 0.000 1.031 229 V CA -0.395 61.877 62.300 -0.047 0.000 0.881 229 V CB 1.111 32.580 31.823 -0.590 0.000 0.982 229 V HN 0.377 nan 8.190 nan 0.000 0.451 230 L N 5.323 126.731 121.223 0.308 0.000 2.202 230 L HA 0.361 4.701 4.340 0.000 0.000 0.205 230 L C 1.172 178.290 176.870 0.414 0.000 1.083 230 L CA 1.558 56.613 54.840 0.359 0.000 0.790 230 L CB -0.382 41.815 42.059 0.231 0.000 0.942 230 L HN 1.005 nan 8.230 nan 0.000 0.452 231 S N -3.166 112.787 115.700 0.421 0.000 2.579 231 S HA 0.572 5.042 4.470 0.000 0.000 0.272 231 S C -1.897 173.078 174.600 0.626 0.000 1.141 231 S CA -0.734 57.673 58.200 0.344 0.000 0.843 231 S CB 2.071 65.422 63.200 0.251 0.000 1.122 231 S HN 0.088 nan 8.310 nan 0.000 0.468 232 W N 1.938 123.470 121.300 0.387 0.000 3.326 232 W HA 0.604 5.264 4.660 0.000 0.000 0.333 232 W C -2.652 174.112 176.519 0.409 0.000 1.108 232 W CA -1.311 56.370 57.345 0.559 0.000 1.245 232 W CB 1.134 31.093 29.460 0.832 0.000 1.331 232 W HN 0.846 nan 8.180 nan 0.000 0.464 233 Y N 7.373 127.839 120.300 0.276 0.000 2.364 233 Y HA 0.718 5.268 4.550 0.000 0.000 0.340 233 Y C -1.951 173.729 175.900 -0.368 0.000 0.975 233 Y CA -1.637 56.374 58.100 -0.147 0.000 1.089 233 Y CB 1.256 39.690 38.460 -0.044 0.000 1.192 233 Y HN 0.256 nan 8.280 nan 0.000 0.454 234 F N 4.613 123.480 119.950 -1.805 0.000 2.574 234 F HA 0.582 5.110 4.527 0.000 0.000 0.313 234 F C -1.289 173.600 175.800 -1.518 0.000 1.130 234 F CA -0.270 56.767 58.000 -1.605 0.000 0.936 234 F CB 2.027 39.837 39.000 -1.984 0.000 1.219 234 F HN 0.504 nan 8.300 nan 0.000 0.445 235 T N 3.945 117.550 114.554 -1.582 0.000 2.971 235 T HA 0.605 4.955 4.350 0.000 0.000 0.304 235 T C -1.570 172.634 174.700 -0.826 0.000 1.038 235 T CA -0.375 61.160 62.100 -0.942 0.000 1.007 235 T CB 1.206 69.756 68.868 -0.530 0.000 1.055 235 T HN 0.849 nan 8.240 nan 0.000 0.451 236 S N 4.165 119.615 115.700 -0.416 0.000 2.599 236 S HA 0.770 5.240 4.470 0.000 0.000 0.287 236 S C -1.448 173.125 174.600 -0.045 0.000 1.105 236 S CA -0.648 57.473 58.200 -0.132 0.000 0.899 236 S CB 1.818 65.071 63.200 0.088 0.000 1.100 236 S HN 0.843 nan 8.310 nan 0.000 0.482 237 N N 2.757 121.466 118.700 0.015 0.000 2.521 237 N HA 0.196 4.936 4.740 0.000 0.000 0.269 237 N C -1.876 173.654 175.510 0.033 0.000 1.079 237 N CA -0.382 52.673 53.050 0.009 0.000 0.980 237 N CB 1.355 39.832 38.487 -0.017 0.000 1.667 237 N HN 0.720 nan 8.380 nan 0.000 0.498 238 L N 2.766 124.002 121.223 0.022 0.000 2.342 238 L HA 0.441 4.781 4.340 0.000 0.000 0.285 238 L C 0.653 177.537 176.870 0.024 0.000 1.095 238 L CA 0.661 55.518 54.840 0.028 0.000 0.843 238 L CB 0.178 42.239 42.059 0.004 0.000 1.201 238 L HN 0.875 nan 8.230 nan 0.000 0.445 239 E N 0.000 120.219 120.200 0.032 0.000 2.725 239 E HA 0.000 4.350 4.350 0.000 0.000 0.291 239 E CA 0.000 nan 56.400 nan 0.000 0.976 239 E CB 0.000 nan 29.700 nan 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440