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 1bjq_1_G DATA FIRST_RESID 1 DATA SEQUENCE ANIQSFSFKN FNSPSFILQG DATVSSGKLQ LTKVKENGIP TPSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTVKISAPXX ASFADGIAFA LVPVGSEPRR DATA SEQUENCE NGGYLGVFDS DVYNNSAQTV AVEFDTLSNS GWDPSMKHIG IDVNSIKSIA DATA SEQUENCE TVSWDLANGE NAEILITYNA ATSLLVASLV HPSRRTSYIL SERVDITNEL DATA SEQUENCE PEYVSVGFSA TTGLSEGYIE THDVLSWSFA SKLPDDSTAE PLDLASYLVR DATA SEQUENCE NVL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.061 52.037 0.039 0.000 0.836 1 A CB 0.000 19.021 19.000 0.036 0.000 0.831 2 N N 0.500 119.234 118.700 0.055 0.000 2.362 2 N HA 0.739 5.480 4.740 0.001 0.000 0.298 2 N C -1.186 174.369 175.510 0.076 0.000 1.048 2 N CA -0.454 52.635 53.050 0.065 0.000 0.858 2 N CB 1.663 40.192 38.487 0.070 0.000 1.218 2 N HN 0.561 nan 8.380 nan 0.000 0.488 3 I N 1.607 122.224 120.570 0.079 0.000 2.647 3 I HA 0.293 4.464 4.170 0.001 0.000 0.295 3 I C -0.766 175.417 176.117 0.110 0.000 1.078 3 I CA -0.559 60.792 61.300 0.085 0.000 1.048 3 I CB 2.213 40.248 38.000 0.060 0.000 1.239 3 I HN 0.333 nan 8.210 nan 0.000 0.421 4 Q N 3.824 123.708 119.800 0.141 0.000 2.315 4 Q HA 0.688 5.029 4.340 0.001 0.000 0.273 4 Q C -1.304 174.798 176.000 0.171 0.000 1.053 4 Q CA -0.786 55.132 55.803 0.192 0.000 0.817 4 Q CB 2.991 31.894 28.738 0.275 0.000 1.326 4 Q HN 0.771 nan 8.270 nan 0.000 0.423 5 S N 1.143 116.926 115.700 0.139 0.000 2.567 5 S HA 0.854 5.325 4.470 0.001 0.000 0.270 5 S C -1.472 173.116 174.600 -0.020 0.000 1.152 5 S CA -0.744 57.448 58.200 -0.015 0.000 0.835 5 S CB 1.235 64.403 63.200 -0.053 0.000 1.115 5 S HN 0.614 nan 8.310 nan 0.000 0.459 6 F N -1.423 118.399 119.950 -0.214 0.000 2.713 6 F HA 0.893 5.421 4.527 0.001 0.000 0.311 6 F C -0.784 174.746 175.800 -0.449 0.000 1.141 6 F CA -0.501 57.243 58.000 -0.426 0.000 0.939 6 F CB 1.333 39.963 39.000 -0.617 0.000 1.325 6 F HN 0.907 nan 8.300 nan 0.000 0.453 7 S N 1.332 116.782 115.700 -0.417 0.000 2.652 7 S HA 0.716 5.187 4.470 0.001 0.000 0.273 7 S C -2.133 172.206 174.600 -0.435 0.000 1.172 7 S CA -0.400 57.616 58.200 -0.306 0.000 1.009 7 S CB 0.224 63.277 63.200 -0.245 0.000 1.094 7 S HN 0.604 nan 8.310 nan 0.000 0.471 8 F N 3.424 123.421 119.950 0.079 0.000 2.482 8 F HA 0.616 5.144 4.527 0.001 0.000 0.331 8 F C 0.923 176.644 175.800 -0.132 0.000 1.115 8 F CA -0.755 57.193 58.000 -0.088 0.000 0.955 8 F CB 2.159 40.991 39.000 -0.280 0.000 1.136 8 F HN 0.480 nan 8.300 nan 0.000 0.452 9 K N 0.981 121.416 120.400 0.059 0.000 2.373 9 K HA 0.184 4.505 4.320 0.001 0.000 0.200 9 K C -0.571 176.065 176.600 0.060 0.000 1.054 9 K CA -0.092 56.239 56.287 0.073 0.000 1.065 9 K CB 0.305 32.844 32.500 0.065 0.000 0.886 9 K HN 0.569 nan 8.250 nan 0.000 0.546 10 N N -0.566 118.124 118.700 -0.017 0.000 2.287 10 N HA 0.372 5.113 4.740 0.001 0.000 0.289 10 N C -1.615 173.849 175.510 -0.076 0.000 1.066 10 N CA -0.554 52.526 53.050 0.049 0.000 0.841 10 N CB 0.827 39.374 38.487 0.100 0.000 1.599 10 N HN -0.242 nan 8.380 nan 0.000 0.476 11 F N 1.321 121.365 119.950 0.157 0.000 2.458 11 F HA 0.577 5.105 4.527 0.001 0.000 0.330 11 F C 0.232 176.112 175.800 0.134 0.000 1.082 11 F CA -0.565 57.510 58.000 0.125 0.000 0.995 11 F CB 1.607 40.588 39.000 -0.033 0.000 1.170 11 F HN 0.297 nan 8.300 nan 0.000 0.478 12 N N -0.211 118.724 118.700 0.392 0.000 2.455 12 N HA 0.081 4.822 4.740 0.001 0.000 0.285 12 N C 0.205 175.904 175.510 0.315 0.000 1.080 12 N CA -0.150 53.055 53.050 0.259 0.000 0.932 12 N CB 2.144 40.727 38.487 0.160 0.000 1.610 12 N HN 0.559 nan 8.380 nan 0.000 0.493 13 S N 1.894 117.734 115.700 0.233 0.000 2.400 13 S HA -0.151 4.320 4.470 0.001 0.000 0.234 13 S C -0.982 173.694 174.600 0.126 0.000 1.049 13 S CA 1.250 59.580 58.200 0.217 0.000 1.039 13 S CB -1.193 62.076 63.200 0.115 0.000 0.856 13 S HN 0.465 nan 8.310 nan 0.000 0.465 14 P HA -0.093 nan 4.420 nan 0.000 0.217 14 P C 1.378 178.573 177.300 -0.175 0.000 1.158 14 P CA 1.840 64.909 63.100 -0.051 0.000 0.887 14 P CB -0.353 31.324 31.700 -0.039 0.000 0.792 15 S N -2.543 112.937 115.700 -0.366 0.000 2.603 15 S HA 0.119 4.590 4.470 0.001 0.000 0.220 15 S C 0.298 174.344 174.600 -0.923 0.000 0.967 15 S CA 0.252 58.042 58.200 -0.684 0.000 0.920 15 S CB -0.592 62.130 63.200 -0.795 0.000 0.773 15 S HN -0.004 nan 8.310 nan 0.000 0.529 16 F N 0.580 120.488 119.950 -0.070 0.000 2.561 16 F HA 0.573 5.101 4.527 0.001 0.000 0.321 16 F C -0.050 175.752 175.800 0.004 0.000 1.065 16 F CA -1.636 56.361 58.000 -0.005 0.000 0.934 16 F CB 0.936 39.967 39.000 0.052 0.000 1.215 16 F HN -0.131 nan 8.300 nan 0.000 0.471 17 I N 3.796 124.521 120.570 0.258 0.000 2.306 17 I HA 0.272 4.443 4.170 0.001 0.000 0.288 17 I C -0.887 175.349 176.117 0.198 0.000 1.036 17 I CA -0.225 61.183 61.300 0.180 0.000 1.221 17 I CB 0.540 38.650 38.000 0.183 0.000 1.385 17 I HN 0.283 nan 8.210 nan 0.000 0.472 18 L N 7.128 128.424 121.223 0.122 0.000 2.289 18 L HA 0.496 4.837 4.340 0.001 0.000 0.285 18 L C -0.232 176.671 176.870 0.055 0.000 1.049 18 L CA -0.517 54.362 54.840 0.065 0.000 0.804 18 L CB 1.070 43.150 42.059 0.035 0.000 1.195 18 L HN 0.565 nan 8.230 nan 0.000 0.428 19 Q N 1.261 121.085 119.800 0.040 0.000 2.413 19 Q HA 0.625 4.966 4.340 0.001 0.000 0.276 19 Q C 0.381 176.384 176.000 0.004 0.000 1.099 19 Q CA -0.258 55.568 55.803 0.039 0.000 0.814 19 Q CB 2.611 31.399 28.738 0.084 0.000 1.379 19 Q HN 0.821 nan 8.270 nan 0.000 0.436 20 G N 1.826 110.628 108.800 0.004 0.000 2.574 20 G HA2 -0.304 3.657 3.960 0.001 0.000 0.286 20 G HA3 -0.304 3.657 3.960 0.001 0.000 0.286 20 G C -0.137 174.757 174.900 -0.010 0.000 1.212 20 G CA 0.306 45.404 45.100 -0.004 0.000 0.979 20 G HN 0.772 nan 8.290 nan 0.000 0.557 21 D N 1.912 122.303 120.400 -0.015 0.000 2.328 21 D HA 0.396 5.037 4.640 0.001 0.000 0.226 21 D C 1.386 177.665 176.300 -0.034 0.000 1.066 21 D CA 0.836 54.826 54.000 -0.016 0.000 0.861 21 D CB -0.266 40.530 40.800 -0.006 0.000 0.912 21 D HN 0.887 nan 8.370 nan 0.000 0.521 22 A N 0.842 123.631 122.820 -0.051 0.000 2.524 22 A HA 0.312 4.633 4.320 0.001 0.000 0.250 22 A C 0.612 178.154 177.584 -0.069 0.000 1.078 22 A CA 0.431 52.416 52.037 -0.085 0.000 0.761 22 A CB 0.283 19.218 19.000 -0.107 0.000 1.012 22 A HN 0.076 nan 8.150 nan 0.000 0.500 23 T N 1.331 115.832 114.554 -0.088 0.000 2.883 23 T HA 0.534 4.885 4.350 0.001 0.000 0.301 23 T C -1.260 173.385 174.700 -0.090 0.000 1.158 23 T CA -0.412 61.650 62.100 -0.063 0.000 1.007 23 T CB 1.260 70.104 68.868 -0.039 0.000 1.186 23 T HN 0.656 nan 8.240 nan 0.000 0.499 24 V N 3.833 123.719 119.914 -0.047 0.000 2.384 24 V HA 0.771 4.892 4.120 0.001 0.000 0.287 24 V C -0.314 175.779 176.094 -0.000 0.000 1.020 24 V CA -0.532 61.746 62.300 -0.037 0.000 0.850 24 V CB 1.331 33.173 31.823 0.033 0.000 0.987 24 V HN 1.047 nan 8.190 nan 0.000 0.436 25 S N 2.316 118.014 115.700 -0.003 0.000 2.546 25 S HA 0.575 5.046 4.470 0.001 0.000 0.272 25 S C -0.046 174.572 174.600 0.032 0.000 1.140 25 S CA -0.159 58.050 58.200 0.015 0.000 0.920 25 S CB 1.834 65.033 63.200 -0.000 0.000 1.083 25 S HN 0.910 nan 8.310 nan 0.000 0.476 26 S N 1.501 117.228 115.700 0.045 0.000 3.587 26 S HA -0.120 4.351 4.470 0.001 0.000 0.337 26 S C 1.430 176.080 174.600 0.084 0.000 1.119 26 S CA 1.578 59.811 58.200 0.055 0.000 0.976 26 S CB -1.588 61.636 63.200 0.040 0.000 0.922 26 S HN 2.648 nan 8.310 nan 0.000 0.503 27 G N 0.261 109.129 108.800 0.113 0.000 2.205 27 G HA2 -0.344 3.616 3.960 0.001 0.000 0.261 27 G HA3 -0.344 3.616 3.960 0.001 0.000 0.261 27 G C -0.182 174.884 174.900 0.277 0.000 0.980 27 G CA 0.892 46.102 45.100 0.183 0.000 0.632 27 G HN 1.054 nan 8.290 nan 0.000 0.533 28 K N -0.492 119.997 120.400 0.148 0.000 2.238 28 K HA 0.834 5.155 4.320 0.001 0.000 0.239 28 K C -0.753 175.728 176.600 -0.199 0.000 0.987 28 K CA -1.359 54.962 56.287 0.056 0.000 0.857 28 K CB 2.395 34.902 32.500 0.012 0.000 1.154 28 K HN 0.355 nan 8.250 nan 0.000 0.439 29 L N 1.944 122.820 121.223 -0.578 0.000 2.255 29 L HA 0.195 4.536 4.340 0.001 0.000 0.289 29 L C -0.798 175.820 176.870 -0.420 0.000 1.046 29 L CA 0.162 54.603 54.840 -0.664 0.000 0.816 29 L CB 0.762 42.087 42.059 -1.224 0.000 1.197 29 L HN 0.575 nan 8.230 nan 0.000 0.427 30 Q N 5.663 125.305 119.800 -0.263 0.000 2.398 30 Q HA 0.243 4.584 4.340 0.001 0.000 0.251 30 Q C 0.714 176.619 176.000 -0.158 0.000 0.999 30 Q CA -0.294 55.407 55.803 -0.170 0.000 0.874 30 Q CB 1.579 30.258 28.738 -0.099 0.000 1.215 30 Q HN 0.785 nan 8.270 nan 0.000 0.470 31 L N 0.996 122.123 121.223 -0.162 0.000 2.156 31 L HA -0.054 4.286 4.340 0.001 0.000 0.208 31 L C 1.148 177.977 176.870 -0.070 0.000 1.095 31 L CA 0.997 55.747 54.840 -0.151 0.000 0.770 31 L CB -0.072 41.864 42.059 -0.205 0.000 0.914 31 L HN 0.574 nan 8.230 nan 0.000 0.439 32 T N -2.997 111.563 114.554 0.011 0.000 2.912 32 T HA 0.382 4.733 4.350 0.001 0.000 0.288 32 T C -0.375 174.345 174.700 0.034 0.000 1.030 32 T CA -1.009 61.122 62.100 0.052 0.000 1.020 32 T CB 2.397 71.372 68.868 0.179 0.000 1.056 32 T HN -0.145 nan 8.240 nan 0.000 0.480 33 K N 0.848 121.264 120.400 0.027 0.000 2.527 33 K HA 0.347 4.668 4.320 0.001 0.000 0.278 33 K C -1.158 175.451 176.600 0.015 0.000 0.981 33 K CA -0.014 56.283 56.287 0.016 0.000 1.009 33 K CB -0.025 32.486 32.500 0.018 0.000 0.895 33 K HN 0.524 nan 8.250 nan 0.000 0.493 34 V N 5.007 124.924 119.914 0.004 0.000 2.655 34 V HA 0.187 4.308 4.120 0.001 0.000 0.301 34 V C -0.605 175.487 176.094 -0.002 0.000 1.082 34 V CA -0.992 61.308 62.300 -0.001 0.000 0.899 34 V CB 1.873 33.692 31.823 -0.008 0.000 1.014 34 V HN 0.807 nan 8.190 nan 0.000 0.429 35 K N 2.389 122.787 120.400 -0.003 0.000 2.380 35 K HA 0.074 4.395 4.320 0.001 0.000 0.267 35 K C 1.103 177.700 176.600 -0.004 0.000 0.990 35 K CA -0.023 56.262 56.287 -0.003 0.000 0.946 35 K CB 1.027 33.524 32.500 -0.004 0.000 0.937 35 K HN 0.828 nan 8.250 nan 0.000 0.491 36 E N 1.393 121.591 120.200 -0.003 0.000 2.187 36 E HA -0.298 4.053 4.350 0.001 0.000 0.199 36 E C 1.154 177.752 176.600 -0.004 0.000 1.004 36 E CA 1.802 58.201 56.400 -0.003 0.000 0.813 36 E CB -0.372 29.327 29.700 -0.001 0.000 0.736 36 E HN 0.609 nan 8.360 nan 0.000 0.468 37 N N 0.473 119.170 118.700 -0.006 0.000 2.550 37 N HA -0.066 4.675 4.740 0.001 0.000 0.186 37 N C 1.330 176.834 175.510 -0.010 0.000 1.110 37 N CA 1.118 54.164 53.050 -0.008 0.000 0.912 37 N CB 0.335 38.817 38.487 -0.009 0.000 0.968 37 N HN 0.403 nan 8.380 nan 0.000 0.448 38 G N 0.847 109.641 108.800 -0.010 0.000 2.195 38 G HA2 -0.245 3.716 3.960 0.001 0.000 0.224 38 G HA3 -0.245 3.716 3.960 0.001 0.000 0.224 38 G C 0.095 174.985 174.900 -0.017 0.000 0.990 38 G CA 0.152 45.245 45.100 -0.012 0.000 0.639 38 G HN 0.628 nan 8.290 nan 0.000 0.514 39 I N -0.213 120.346 120.570 -0.018 0.000 2.428 39 I HA 0.704 4.875 4.170 0.001 0.000 0.289 39 I C -1.846 174.260 176.117 -0.018 0.000 1.019 39 I CA -2.645 58.640 61.300 -0.024 0.000 1.351 39 I CB 0.959 38.942 38.000 -0.028 0.000 1.412 39 I HN -0.136 nan 8.210 nan 0.000 0.513 40 P HA 0.096 nan 4.420 nan 0.000 0.271 40 P C -0.515 176.787 177.300 0.004 0.000 1.233 40 P CA -0.084 63.012 63.100 -0.008 0.000 0.795 40 P CB 0.424 32.115 31.700 -0.016 0.000 0.936 41 T N 1.170 115.737 114.554 0.022 0.000 2.893 41 T HA 0.543 4.894 4.350 0.001 0.000 0.291 41 T C -2.628 172.102 174.700 0.049 0.000 1.028 41 T CA -1.624 60.493 62.100 0.029 0.000 0.995 41 T CB 1.315 70.198 68.868 0.025 0.000 1.051 41 T HN 0.211 nan 8.240 nan 0.000 0.470 42 P HA 0.366 nan 4.420 nan 0.000 0.278 42 P C -0.141 177.199 177.300 0.067 0.000 1.258 42 P CA -0.278 62.865 63.100 0.071 0.000 0.811 42 P CB 0.537 32.280 31.700 0.072 0.000 1.063 43 S N -1.873 113.874 115.700 0.078 0.000 3.635 43 S HA -0.142 4.329 4.470 0.001 0.000 0.328 43 S C 0.424 175.060 174.600 0.060 0.000 1.135 43 S CA 0.985 59.226 58.200 0.068 0.000 0.942 43 S CB -1.619 61.614 63.200 0.055 0.000 0.930 43 S HN 0.695 nan 8.310 nan 0.000 0.512 44 S N 0.023 115.763 115.700 0.068 0.000 2.616 44 S HA 0.831 5.302 4.470 0.001 0.000 0.277 44 S C -0.468 174.159 174.600 0.046 0.000 1.234 44 S CA -0.519 57.714 58.200 0.054 0.000 1.028 44 S CB 1.166 64.404 63.200 0.063 0.000 0.988 44 S HN 0.517 nan 8.310 nan 0.000 0.522 45 L N 3.015 124.251 121.223 0.022 0.000 2.505 45 L HA 0.777 5.118 4.340 0.001 0.000 0.266 45 L C -0.548 176.310 176.870 -0.021 0.000 0.954 45 L CA -0.140 54.702 54.840 0.002 0.000 0.852 45 L CB 1.615 43.682 42.059 0.013 0.000 1.282 45 L HN 0.810 nan 8.230 nan 0.000 0.403 46 G N 4.240 113.008 108.800 -0.055 0.000 2.682 46 G HA2 0.719 4.680 3.960 0.001 0.000 0.300 46 G HA3 0.719 4.680 3.960 0.001 0.000 0.300 46 G C -1.788 173.039 174.900 -0.122 0.000 1.391 46 G CA -0.680 44.374 45.100 -0.077 0.000 0.990 46 G HN 0.541 nan 8.290 nan 0.000 0.501 47 R N -0.105 120.320 120.500 -0.125 0.000 2.771 47 R HA 0.839 5.180 4.340 0.001 0.000 0.274 47 R C -1.184 174.940 176.300 -0.294 0.000 0.987 47 R CA -1.030 54.929 56.100 -0.236 0.000 0.908 47 R CB 2.682 32.931 30.300 -0.085 0.000 1.213 47 R HN 0.874 nan 8.270 nan 0.000 0.468 48 A N 2.111 124.562 122.820 -0.614 0.000 2.465 48 A HA 0.733 5.053 4.320 0.001 0.000 0.292 48 A C -1.585 175.600 177.584 -0.664 0.000 1.041 48 A CA -0.611 51.184 52.037 -0.404 0.000 0.718 48 A CB 0.942 19.778 19.000 -0.274 0.000 1.266 48 A HN 0.528 nan 8.150 nan 0.000 0.403 49 F N 0.360 120.391 119.950 0.135 0.000 2.603 49 F HA 0.553 5.081 4.527 0.001 0.000 0.317 49 F C -0.218 175.818 175.800 0.393 0.000 1.066 49 F CA -0.823 57.299 58.000 0.203 0.000 0.941 49 F CB 1.295 40.320 39.000 0.041 0.000 1.291 49 F HN 0.620 nan 8.300 nan 0.000 0.472 50 Y N 1.327 121.887 120.300 0.435 0.000 2.511 50 Y HA 0.125 4.675 4.550 0.001 0.000 0.332 50 Y C 1.580 177.490 175.900 0.016 0.000 1.177 50 Y CA -0.390 57.759 58.100 0.081 0.000 1.422 50 Y CB 1.204 39.534 38.460 -0.217 0.000 1.271 50 Y HN 0.648 nan 8.280 nan 0.000 0.550 51 S N 1.416 116.784 115.700 -0.554 0.000 2.547 51 S HA -0.050 4.420 4.470 0.001 0.000 0.235 51 S C 0.724 175.064 174.600 -0.432 0.000 0.980 51 S CA 0.475 58.415 58.200 -0.432 0.000 0.941 51 S CB -0.277 62.659 63.200 -0.440 0.000 0.763 51 S HN 0.473 nan 8.310 nan 0.000 0.532 52 S N 2.637 117.984 115.700 -0.589 0.000 2.449 52 S HA 0.606 5.077 4.470 0.001 0.000 0.310 52 S C -2.954 171.647 174.600 0.002 0.000 1.096 52 S CA -1.932 56.123 58.200 -0.242 0.000 1.095 52 S CB 0.773 63.858 63.200 -0.192 0.000 1.007 52 S HN 0.059 nan 8.310 nan 0.000 0.474 53 P HA 0.296 nan 4.420 nan 0.000 0.269 53 P C -1.004 176.387 177.300 0.153 0.000 1.215 53 P CA -0.227 62.913 63.100 0.066 0.000 0.780 53 P CB 0.326 32.055 31.700 0.048 0.000 0.898 54 I N 1.352 121.998 120.570 0.127 0.000 2.474 54 I HA 0.246 4.417 4.170 0.001 0.000 0.294 54 I C 0.376 176.511 176.117 0.030 0.000 1.005 54 I CA -0.385 60.988 61.300 0.122 0.000 1.113 54 I CB 1.744 39.794 38.000 0.084 0.000 1.289 54 I HN 0.254 nan 8.210 nan 0.000 0.436 55 Q N 5.382 125.156 119.800 -0.043 0.000 2.349 55 Q HA 0.276 4.617 4.340 0.001 0.000 0.254 55 Q C 0.308 176.201 176.000 -0.178 0.000 0.980 55 Q CA -0.360 55.218 55.803 -0.375 0.000 0.924 55 Q CB 0.797 29.260 28.738 -0.460 0.000 1.209 55 Q HN 0.570 nan 8.270 nan 0.000 0.445 56 I N 4.454 124.911 120.570 -0.189 0.000 2.500 56 I HA -0.053 4.117 4.170 0.001 0.000 0.252 56 I C 0.447 176.690 176.117 0.209 0.000 1.142 56 I CA 1.124 62.461 61.300 0.061 0.000 1.451 56 I CB -1.072 37.007 38.000 0.131 0.000 1.093 56 I HN 0.609 nan 8.210 nan 0.000 0.430 57 Y N -2.140 118.114 120.300 -0.076 0.000 2.750 57 Y HA 0.611 5.162 4.550 0.001 0.000 0.335 57 Y C -1.163 174.688 175.900 -0.081 0.000 1.252 57 Y CA -1.834 56.246 58.100 -0.033 0.000 1.064 57 Y CB 0.846 39.311 38.460 0.008 0.000 1.321 57 Y HN -0.104 nan 8.280 nan 0.000 0.451 58 D N 0.666 121.146 120.400 0.134 0.000 2.542 58 D HA 0.274 4.915 4.640 0.001 0.000 0.252 58 D C 0.433 176.824 176.300 0.152 0.000 1.222 58 D CA 0.249 54.271 54.000 0.036 0.000 0.895 58 D CB 2.198 43.013 40.800 0.025 0.000 1.207 58 D HN 0.987 nan 8.370 nan 0.000 0.558 59 K N 1.671 122.159 120.400 0.146 0.000 2.063 59 K HA -0.170 4.151 4.320 0.001 0.000 0.208 59 K C 1.871 178.532 176.600 0.101 0.000 1.048 59 K CA 2.270 58.656 56.287 0.165 0.000 0.928 59 K CB -1.029 31.556 32.500 0.142 0.000 0.713 59 K HN 0.560 nan 8.250 nan 0.000 0.442 60 S N 0.852 116.596 115.700 0.073 0.000 2.356 60 S HA -0.172 4.299 4.470 0.001 0.000 0.223 60 S C 2.404 177.036 174.600 0.054 0.000 1.032 60 S CA 1.893 60.126 58.200 0.056 0.000 1.005 60 S CB -0.742 62.486 63.200 0.046 0.000 0.867 60 S HN 0.837 nan 8.310 nan 0.000 0.449 61 T N -2.173 112.416 114.554 0.057 0.000 3.057 61 T HA 0.436 4.786 4.350 0.001 0.000 0.254 61 T C 1.611 176.346 174.700 0.059 0.000 1.094 61 T CA 0.747 62.878 62.100 0.052 0.000 1.088 61 T CB -0.325 68.573 68.868 0.048 0.000 0.934 61 T HN 1.034 nan 8.240 nan 0.000 0.497 62 G N 1.366 110.213 108.800 0.078 0.000 2.143 62 G HA2 -0.027 3.934 3.960 0.001 0.000 0.248 62 G HA3 -0.027 3.934 3.960 0.001 0.000 0.248 62 G C 0.212 175.162 174.900 0.084 0.000 0.991 62 G CA -0.022 45.125 45.100 0.079 0.000 0.689 62 G HN 1.200 nan 8.290 nan 0.000 0.522 63 A N -0.631 122.248 122.820 0.097 0.000 2.327 63 A HA 0.790 5.111 4.320 0.001 0.000 0.283 63 A C 0.188 177.861 177.584 0.148 0.000 1.127 63 A CA 0.042 52.138 52.037 0.099 0.000 0.810 63 A CB 1.489 20.538 19.000 0.081 0.000 1.066 63 A HN 1.183 nan 8.150 nan 0.000 0.492 64 V N 1.640 121.642 119.914 0.145 0.000 2.540 64 V HA 0.615 4.736 4.120 0.001 0.000 0.302 64 V C 0.663 176.885 176.094 0.214 0.000 1.035 64 V CA -0.452 61.971 62.300 0.205 0.000 0.873 64 V CB 1.319 33.251 31.823 0.183 0.000 0.992 64 V HN 1.223 nan 8.190 nan 0.000 0.428 65 A N 3.443 126.427 122.820 0.272 0.000 2.351 65 A HA 0.702 5.023 4.320 0.001 0.000 0.257 65 A C 0.341 178.144 177.584 0.365 0.000 1.087 65 A CA -0.086 52.124 52.037 0.288 0.000 0.798 65 A CB 0.528 19.716 19.000 0.314 0.000 1.033 65 A HN 0.742 nan 8.150 nan 0.000 0.488 66 S N 1.376 117.219 115.700 0.238 0.000 2.501 66 S HA 0.784 5.255 4.470 0.001 0.000 0.301 66 S C -0.798 173.879 174.600 0.128 0.000 1.096 66 S CA -0.445 57.805 58.200 0.083 0.000 1.063 66 S CB 0.655 63.828 63.200 -0.045 0.000 1.042 66 S HN 0.748 nan 8.310 nan 0.000 0.494 67 W N 0.403 121.704 121.300 0.002 0.000 2.988 67 W HA 0.832 5.493 4.660 0.001 0.000 0.355 67 W C -1.434 174.914 176.519 -0.285 0.000 1.233 67 W CA -1.265 55.962 57.345 -0.197 0.000 1.176 67 W CB 0.973 30.342 29.460 -0.151 0.000 1.477 67 W HN 0.791 nan 8.180 nan 0.000 0.582 68 A N 0.840 123.553 122.820 -0.178 0.000 2.604 68 A HA 0.720 5.040 4.320 0.001 0.000 0.295 68 A C -1.528 175.906 177.584 -0.251 0.000 1.067 68 A CA -0.430 51.422 52.037 -0.308 0.000 0.683 68 A CB 1.801 20.332 19.000 -0.781 0.000 1.281 68 A HN 0.746 nan 8.150 nan 0.000 0.407 69 T N 0.008 114.574 114.554 0.021 0.000 2.894 69 T HA 0.780 5.131 4.350 0.001 0.000 0.309 69 T C -1.086 173.796 174.700 0.302 0.000 1.208 69 T CA 0.348 62.603 62.100 0.259 0.000 1.016 69 T CB 1.336 70.436 68.868 0.388 0.000 1.192 69 T HN 2.186 nan 8.240 nan 0.000 0.491 70 S N 2.627 118.623 115.700 0.494 0.000 2.536 70 S HA 0.913 5.384 4.470 0.001 0.000 0.271 70 S C -1.290 173.654 174.600 0.575 0.000 1.134 70 S CA -0.829 57.565 58.200 0.323 0.000 0.897 70 S CB 1.334 64.678 63.200 0.240 0.000 1.094 70 S HN 0.986 nan 8.310 nan 0.000 0.473 71 F N -1.656 118.443 119.950 0.248 0.000 2.713 71 F HA 0.822 5.350 4.527 0.001 0.000 0.311 71 F C -1.039 174.800 175.800 0.066 0.000 1.141 71 F CA -0.909 57.242 58.000 0.251 0.000 0.939 71 F CB 1.172 40.343 39.000 0.284 0.000 1.325 71 F HN 0.479 nan 8.300 nan 0.000 0.453 72 T N 2.323 117.027 114.554 0.250 0.000 2.809 72 T HA 0.641 4.992 4.350 0.001 0.000 0.284 72 T C -0.670 174.079 174.700 0.081 0.000 0.992 72 T CA -0.609 61.538 62.100 0.078 0.000 0.957 72 T CB 1.255 70.177 68.868 0.090 0.000 0.942 72 T HN 0.861 nan 8.240 nan 0.000 0.439 73 V N 0.932 120.848 119.914 0.005 0.000 2.919 73 V HA 0.788 4.909 4.120 0.001 0.000 0.316 73 V C -0.514 175.583 176.094 0.005 0.000 1.077 73 V CA -1.037 61.250 62.300 -0.022 0.000 0.977 73 V CB 2.118 33.912 31.823 -0.048 0.000 1.039 73 V HN 0.717 nan 8.190 nan 0.000 0.441 74 K N 2.691 123.096 120.400 0.009 0.000 2.578 74 K HA 0.610 4.931 4.320 0.001 0.000 0.250 74 K C -1.801 174.816 176.600 0.029 0.000 0.955 74 K CA -0.544 55.767 56.287 0.040 0.000 0.825 74 K CB 1.801 34.319 32.500 0.029 0.000 1.151 74 K HN 0.846 nan 8.250 nan 0.000 0.432 75 I N 2.360 122.969 120.570 0.064 0.000 2.378 75 I HA 0.264 4.435 4.170 0.001 0.000 0.291 75 I C -0.367 175.796 176.117 0.077 0.000 0.992 75 I CA -0.502 60.816 61.300 0.030 0.000 1.154 75 I CB 2.038 40.079 38.000 0.068 0.000 1.315 75 I HN 0.410 nan 8.210 nan 0.000 0.448 76 S N 4.257 119.991 115.700 0.056 0.000 2.536 76 S HA 0.833 5.304 4.470 0.001 0.000 0.287 76 S C -0.732 173.908 174.600 0.067 0.000 1.101 76 S CA -0.647 57.611 58.200 0.096 0.000 0.950 76 S CB 2.134 65.352 63.200 0.030 0.000 1.056 76 S HN 0.698 nan 8.310 nan 0.000 0.481 77 A N 3.438 126.272 122.820 0.022 0.000 2.386 77 A HA 0.940 5.261 4.320 0.001 0.000 0.311 77 A C -2.771 174.691 177.584 -0.202 0.000 1.068 77 A CA -1.589 50.326 52.037 -0.204 0.000 0.743 77 A CB 0.631 19.204 19.000 -0.712 0.000 1.258 77 A HN 0.547 nan 8.150 nan 0.000 0.429 82 S N -0.269 115.130 115.700 -0.502 0.000 2.565 82 S HA 0.738 5.209 4.470 0.001 0.000 0.290 82 S C -0.588 173.816 174.600 -0.327 0.000 1.150 82 S CA -0.336 57.565 58.200 -0.498 0.000 1.058 82 S CB 0.007 62.844 63.200 -0.605 0.000 1.032 82 S HN 0.483 nan 8.310 nan 0.000 0.510 83 F N 2.422 122.348 119.950 -0.040 0.000 2.529 83 F HA 0.472 5.000 4.527 0.001 0.000 0.365 83 F C 0.886 176.771 175.800 0.142 0.000 1.102 83 F CA 0.217 58.232 58.000 0.025 0.000 1.271 83 F CB 0.277 39.270 39.000 -0.012 0.000 1.120 83 F HN 0.621 nan 8.300 nan 0.000 0.579 84 A N 2.774 125.810 122.820 0.361 0.000 2.594 84 A HA 0.350 4.670 4.320 0.001 0.000 0.301 84 A C -0.302 177.465 177.584 0.305 0.000 1.022 84 A CA -0.707 51.516 52.037 0.311 0.000 0.738 84 A CB 0.879 20.077 19.000 0.329 0.000 1.263 84 A HN 0.638 nan 8.150 nan 0.000 0.409 85 D N 0.131 120.715 120.400 0.308 0.000 2.454 85 D HA 0.424 5.064 4.640 0.001 0.000 0.219 85 D C 0.805 177.254 176.300 0.249 0.000 1.081 85 D CA 1.733 55.877 54.000 0.240 0.000 0.867 85 D CB 1.321 42.231 40.800 0.183 0.000 1.054 85 D HN 1.611 nan 8.370 nan 0.000 0.500 86 G N 0.819 109.811 108.800 0.320 0.000 2.361 86 G HA2 0.094 4.055 3.960 0.001 0.000 0.331 86 G HA3 0.094 4.055 3.960 0.001 0.000 0.331 86 G C -1.797 173.172 174.900 0.115 0.000 1.324 86 G CA -0.587 44.703 45.100 0.316 0.000 0.984 86 G HN 0.117 nan 8.290 nan 0.000 0.586 87 I N 0.007 120.695 120.570 0.196 0.000 2.647 87 I HA 0.824 4.995 4.170 0.001 0.000 0.295 87 I C -0.117 176.173 176.117 0.289 0.000 1.078 87 I CA -0.880 60.476 61.300 0.093 0.000 1.048 87 I CB 1.868 39.927 38.000 0.097 0.000 1.239 87 I HN 1.554 nan 8.210 nan 0.000 0.421 88 A N 5.842 128.788 122.820 0.209 0.000 2.435 88 A HA 0.658 4.979 4.320 0.001 0.000 0.304 88 A C -1.678 176.071 177.584 0.275 0.000 1.064 88 A CA -0.447 51.762 52.037 0.286 0.000 0.727 88 A CB 1.251 20.345 19.000 0.155 0.000 1.284 88 A HN 0.642 nan 8.150 nan 0.000 0.415 89 F N 2.173 122.277 119.950 0.257 0.000 2.410 89 F HA 0.690 5.218 4.527 0.001 0.000 0.349 89 F C 0.167 175.992 175.800 0.041 0.000 1.117 89 F CA -0.291 57.738 58.000 0.049 0.000 1.104 89 F CB 0.940 40.085 39.000 0.242 0.000 1.122 89 F HN 0.816 nan 8.300 nan 0.000 0.483 90 A N 5.814 128.126 122.820 -0.848 0.000 2.469 90 A HA 0.817 5.138 4.320 0.001 0.000 0.299 90 A C -2.000 175.248 177.584 -0.561 0.000 1.098 90 A CA -0.754 50.979 52.037 -0.506 0.000 0.737 90 A CB 1.432 20.292 19.000 -0.234 0.000 1.312 90 A HN 0.710 nan 8.150 nan 0.000 0.414 91 L N 1.721 122.765 121.223 -0.299 0.000 2.353 91 L HA 0.523 4.864 4.340 0.001 0.000 0.270 91 L C 0.004 176.771 176.870 -0.171 0.000 1.003 91 L CA -0.312 54.385 54.840 -0.239 0.000 0.862 91 L CB 1.371 43.322 42.059 -0.180 0.000 1.221 91 L HN 0.680 nan 8.230 nan 0.000 0.430 92 V N 1.375 121.164 119.914 -0.208 0.000 2.994 92 V HA 0.811 4.932 4.120 0.001 0.000 0.318 92 V C -2.572 173.380 176.094 -0.237 0.000 1.085 92 V CA -2.776 59.382 62.300 -0.237 0.000 0.998 92 V CB 1.669 33.301 31.823 -0.319 0.000 1.063 92 V HN 0.382 nan 8.190 nan 0.000 0.447 93 P HA 0.203 nan 4.420 nan 0.000 0.269 93 P C 1.089 178.263 177.300 -0.211 0.000 1.209 93 P CA 0.005 63.012 63.100 -0.154 0.000 0.776 93 P CB 0.794 32.421 31.700 -0.121 0.000 0.876 94 V N 3.154 122.971 119.914 -0.163 0.000 2.250 94 V HA -0.266 3.855 4.120 0.001 0.000 0.250 94 V C 2.475 178.443 176.094 -0.209 0.000 1.060 94 V CA 2.833 65.021 62.300 -0.187 0.000 1.030 94 V CB -1.757 29.989 31.823 -0.129 0.000 0.643 94 V HN 0.856 nan 8.190 nan 0.000 0.445 95 G N -1.337 107.364 108.800 -0.165 0.000 2.448 95 G HA2 -0.169 3.792 3.960 0.001 0.000 0.218 95 G HA3 -0.169 3.792 3.960 0.001 0.000 0.218 95 G C 0.892 175.690 174.900 -0.171 0.000 1.135 95 G CA 0.724 45.734 45.100 -0.150 0.000 0.784 95 G HN 0.496 nan 8.290 nan 0.000 0.543 96 S N 0.284 115.864 115.700 -0.200 0.000 4.039 96 S HA -0.140 4.331 4.470 0.001 0.000 0.484 96 S C 0.198 174.695 174.600 -0.171 0.000 1.094 96 S CA 0.434 58.510 58.200 -0.207 0.000 0.867 96 S CB 0.070 63.096 63.200 -0.290 0.000 0.695 96 S HN 0.508 nan 8.310 nan 0.000 0.468 97 E N 4.711 124.841 120.200 -0.116 0.000 2.212 97 E HA 0.606 4.957 4.350 0.001 0.000 0.270 97 E C -2.368 174.197 176.600 -0.059 0.000 0.956 97 E CA -2.068 54.288 56.400 -0.073 0.000 0.825 97 E CB 0.841 30.504 29.700 -0.061 0.000 1.167 97 E HN 0.350 nan 8.360 nan 0.000 0.400 98 P HA 0.043 nan 4.420 nan 0.000 0.269 98 P C -0.487 176.786 177.300 -0.046 0.000 1.211 98 P CA 0.274 63.361 63.100 -0.021 0.000 0.781 98 P CB 0.610 32.308 31.700 -0.003 0.000 0.877 99 R N 0.754 121.222 120.500 -0.053 0.000 3.139 99 R HA 0.450 4.791 4.340 0.001 0.000 0.218 99 R C 0.369 176.645 176.300 -0.040 0.000 1.637 99 R CA -1.031 55.030 56.100 -0.065 0.000 0.971 99 R CB 0.409 30.652 30.300 -0.094 0.000 2.211 99 R HN 0.390 nan 8.270 nan 0.000 0.535 100 R N 1.910 122.370 120.500 -0.066 0.000 2.623 100 R HA -0.012 4.329 4.340 0.001 0.000 0.271 100 R C 0.469 176.836 176.300 0.112 0.000 1.043 100 R CA 0.274 56.349 56.100 -0.043 0.000 1.083 100 R CB -0.021 30.098 30.300 -0.301 0.000 0.974 100 R HN 0.713 nan 8.270 nan 0.000 0.436 101 N N 0.140 118.918 118.700 0.130 0.000 2.460 101 N HA 0.392 5.133 4.740 0.001 0.000 0.296 101 N C 0.776 176.429 175.510 0.238 0.000 1.319 101 N CA -0.562 52.580 53.050 0.154 0.000 0.945 101 N CB 0.185 38.732 38.487 0.099 0.000 1.096 101 N HN 0.468 nan 8.380 nan 0.000 0.538 102 G N -0.648 108.258 108.800 0.175 0.000 2.611 102 G HA2 -0.368 3.593 3.960 0.001 0.000 0.301 102 G HA3 -0.368 3.593 3.960 0.001 0.000 0.301 102 G C 0.825 175.831 174.900 0.176 0.000 1.233 102 G CA 0.374 45.578 45.100 0.172 0.000 0.993 102 G HN 0.999 nan 8.290 nan 0.000 0.553 103 G N -1.164 107.730 108.800 0.156 0.000 2.708 103 G HA2 0.204 4.165 3.960 0.001 0.000 0.210 103 G HA3 0.204 4.165 3.960 0.001 0.000 0.210 103 G C 1.180 176.095 174.900 0.026 0.000 1.141 103 G CA 1.495 46.679 45.100 0.140 0.000 0.788 103 G HN 0.588 nan 8.290 nan 0.000 0.531 104 Y N -0.478 119.938 120.300 0.193 0.000 2.482 104 Y HA 0.322 4.872 4.550 0.001 0.000 0.270 104 Y C 1.680 177.652 175.900 0.119 0.000 1.152 104 Y CA -0.537 57.629 58.100 0.111 0.000 1.292 104 Y CB 0.173 38.674 38.460 0.069 0.000 1.070 104 Y HN 0.024 nan 8.280 nan 0.000 0.528 105 L N -0.439 120.907 121.223 0.205 0.000 4.312 105 L HA -0.380 3.961 4.340 0.001 0.000 0.427 105 L C 1.497 178.408 176.870 0.067 0.000 1.149 105 L CA 0.842 55.755 54.840 0.122 0.000 0.978 105 L CB -2.050 40.083 42.059 0.124 0.000 1.963 105 L HN 0.490 nan 8.230 nan 0.000 0.970 106 G N -1.192 107.660 108.800 0.088 0.000 2.184 106 G HA2 -0.314 3.647 3.960 0.001 0.000 0.264 106 G HA3 -0.314 3.647 3.960 0.001 0.000 0.264 106 G C 0.538 175.408 174.900 -0.051 0.000 0.975 106 G CA 0.741 45.853 45.100 0.020 0.000 0.642 106 G HN 1.007 nan 8.290 nan 0.000 0.536 107 V N -4.307 115.545 119.914 -0.104 0.000 3.604 107 V HA 0.759 4.880 4.120 0.001 0.000 0.277 107 V C 0.655 176.344 176.094 -0.675 0.000 1.399 107 V CA 0.145 62.206 62.300 -0.397 0.000 1.034 107 V CB -0.288 31.204 31.823 -0.551 0.000 0.824 107 V HN 0.289 nan 8.190 nan 0.000 0.439 108 F N 0.065 120.028 119.950 0.022 0.000 2.640 108 F HA 0.712 5.240 4.527 0.002 0.000 0.324 108 F C 0.720 176.463 175.800 -0.094 0.000 1.077 108 F CA -0.927 57.065 58.000 -0.013 0.000 0.965 108 F CB 1.610 40.616 39.000 0.010 0.000 1.351 108 F HN -0.255 nan 8.300 nan 0.000 0.487 109 D N -0.743 119.686 120.400 0.048 0.000 2.479 109 D HA 0.128 4.768 4.640 0.001 0.000 0.221 109 D C 0.103 176.196 176.300 -0.346 0.000 1.104 109 D CA 0.742 54.586 54.000 -0.260 0.000 0.849 109 D CB 1.040 41.749 40.800 -0.151 0.000 1.072 109 D HN 0.366 nan 8.370 nan 0.000 0.502 110 S N 0.092 115.751 115.700 -0.068 0.000 2.643 110 S HA 0.201 4.672 4.470 0.001 0.000 0.270 110 S C -0.969 173.593 174.600 -0.064 0.000 1.166 110 S CA -0.646 57.560 58.200 0.011 0.000 0.815 110 S CB 1.597 64.783 63.200 -0.023 0.000 1.139 110 S HN -0.082 nan 8.310 nan 0.000 0.472 111 D N 0.677 121.019 120.400 -0.098 0.000 2.342 111 D HA 0.171 4.812 4.640 0.001 0.000 0.221 111 D C 0.093 176.355 176.300 -0.063 0.000 1.101 111 D CA 0.025 53.902 54.000 -0.204 0.000 0.837 111 D CB 0.036 40.759 40.800 -0.128 0.000 0.938 111 D HN 0.273 nan 8.370 nan 0.000 0.508 112 V N 1.657 121.556 119.914 -0.025 0.000 2.427 112 V HA 0.143 4.264 4.120 0.001 0.000 0.286 112 V C -0.346 175.763 176.094 0.025 0.000 1.034 112 V CA -1.244 61.071 62.300 0.026 0.000 0.893 112 V CB 0.929 32.774 31.823 0.037 0.000 0.982 112 V HN 0.098 nan 8.190 nan 0.000 0.452 113 Y N 4.944 125.216 120.300 -0.048 0.000 2.805 113 Y HA 0.104 4.654 4.550 0.001 0.000 0.331 113 Y C 0.469 176.360 175.900 -0.015 0.000 1.241 113 Y CA 0.771 58.846 58.100 -0.042 0.000 1.546 113 Y CB 0.240 38.683 38.460 -0.028 0.000 1.248 113 Y HN 0.762 nan 8.280 nan 0.000 0.559 114 N N 5.207 123.523 118.700 -0.641 0.000 2.640 114 N HA 0.061 4.802 4.740 0.001 0.000 0.262 114 N C 0.135 175.275 175.510 -0.616 0.000 1.174 114 N CA -0.426 52.353 53.050 -0.451 0.000 0.791 114 N CB 0.249 38.620 38.487 -0.194 0.000 1.279 114 N HN 0.833 nan 8.380 nan 0.000 0.535 115 N N 1.339 119.624 118.700 -0.691 0.000 2.132 115 N HA -0.226 4.515 4.740 0.001 0.000 0.191 115 N C 1.338 176.751 175.510 -0.162 0.000 1.015 115 N CA 2.222 55.051 53.050 -0.369 0.000 0.864 115 N CB 0.161 38.632 38.487 -0.026 0.000 1.006 115 N HN 0.510 nan 8.380 nan 0.000 0.430 116 S N -1.297 114.328 115.700 -0.124 0.000 2.547 116 S HA 0.053 4.524 4.470 0.001 0.000 0.235 116 S C 1.775 176.334 174.600 -0.068 0.000 0.980 116 S CA 0.596 58.755 58.200 -0.069 0.000 0.941 116 S CB -0.394 62.775 63.200 -0.053 0.000 0.763 116 S HN 0.445 nan 8.310 nan 0.000 0.532 117 A N 0.757 123.526 122.820 -0.085 0.000 2.067 117 A HA 0.107 4.428 4.320 0.001 0.000 0.217 117 A C 1.184 178.742 177.584 -0.044 0.000 1.156 117 A CA 0.548 52.556 52.037 -0.048 0.000 0.683 117 A CB -0.469 18.542 19.000 0.019 0.000 0.808 117 A HN 0.524 nan 8.150 nan 0.000 0.455 118 Q N 0.166 119.947 119.800 -0.031 0.000 2.416 118 Q HA -0.158 4.183 4.340 0.001 0.000 0.319 118 Q C -0.819 175.171 176.000 -0.016 0.000 1.318 118 Q CA 1.452 57.250 55.803 -0.009 0.000 0.915 118 Q CB -2.422 26.307 28.738 -0.014 0.000 1.184 118 Q HN 0.574 nan 8.270 nan 0.000 0.444 119 T N -0.663 113.904 114.554 0.021 0.000 2.916 119 T HA 0.637 4.988 4.350 0.001 0.000 0.298 119 T C -0.345 174.443 174.700 0.147 0.000 1.031 119 T CA -0.517 61.573 62.100 -0.016 0.000 0.993 119 T CB 2.538 71.262 68.868 -0.240 0.000 1.045 119 T HN 0.033 nan 8.240 nan 0.000 0.454 120 V N 1.955 121.934 119.914 0.109 0.000 2.656 120 V HA 0.948 5.069 4.120 0.001 0.000 0.307 120 V C -0.394 175.807 176.094 0.179 0.000 1.051 120 V CA -0.608 61.816 62.300 0.206 0.000 0.893 120 V CB 1.684 33.611 31.823 0.173 0.000 0.999 120 V HN 1.162 nan 8.190 nan 0.000 0.426 121 A N 3.728 126.711 122.820 0.272 0.000 2.587 121 A HA 0.917 5.238 4.320 0.001 0.000 0.293 121 A C -1.595 176.142 177.584 0.255 0.000 1.087 121 A CA -0.582 51.594 52.037 0.232 0.000 0.692 121 A CB 2.234 21.361 19.000 0.211 0.000 1.291 121 A HN 0.649 nan 8.150 nan 0.000 0.407 122 V N 2.145 122.225 119.914 0.277 0.000 2.407 122 V HA 0.426 4.547 4.120 0.001 0.000 0.291 122 V C -0.249 175.850 176.094 0.008 0.000 1.018 122 V CA -0.353 62.044 62.300 0.162 0.000 0.842 122 V CB 1.208 33.208 31.823 0.296 0.000 0.996 122 V HN 1.018 nan 8.190 nan 0.000 0.426 123 E N 4.106 124.181 120.200 -0.209 0.000 2.222 123 E HA 0.695 5.046 4.350 0.001 0.000 0.267 123 E C -1.513 174.614 176.600 -0.789 0.000 0.963 123 E CA -0.758 55.488 56.400 -0.256 0.000 0.837 123 E CB 1.770 31.447 29.700 -0.038 0.000 1.183 123 E HN 0.415 nan 8.360 nan 0.000 0.403 124 F N 0.991 120.955 119.950 0.023 0.000 2.564 124 F HA 0.205 4.733 4.527 0.002 0.000 0.361 124 F C -0.332 175.574 175.800 0.177 0.000 1.161 124 F CA -0.977 56.998 58.000 -0.042 0.000 1.198 124 F CB 0.998 39.888 39.000 -0.184 0.000 1.424 124 F HN 0.413 nan 8.300 nan 0.000 0.517 125 D N 1.630 122.056 120.400 0.044 0.000 2.338 125 D HA 0.058 4.699 4.640 0.001 0.000 0.255 125 D C 1.210 177.552 176.300 0.070 0.000 1.237 125 D CA 0.322 54.297 54.000 -0.043 0.000 0.883 125 D CB 1.237 41.721 40.800 -0.526 0.000 1.087 125 D HN 0.536 nan 8.370 nan 0.000 0.485 126 T N 1.177 115.822 114.554 0.151 0.000 3.086 126 T HA 0.214 4.565 4.350 0.001 0.000 0.250 126 T C 0.539 175.313 174.700 0.123 0.000 1.074 126 T CA -0.431 61.709 62.100 0.066 0.000 0.988 126 T CB 0.164 69.071 68.868 0.065 0.000 0.988 126 T HN 0.204 nan 8.240 nan 0.000 0.530 127 L N 0.836 122.150 121.223 0.152 0.000 2.476 127 L HA 0.631 4.972 4.340 0.001 0.000 0.269 127 L C -0.609 176.339 176.870 0.130 0.000 0.965 127 L CA -0.512 54.417 54.840 0.149 0.000 0.845 127 L CB 2.394 44.544 42.059 0.151 0.000 1.259 127 L HN -0.009 nan 8.230 nan 0.000 0.403 128 S N 3.351 119.107 115.700 0.093 0.000 2.455 128 S HA 0.370 4.840 4.470 0.001 0.000 0.278 128 S C -0.265 174.258 174.600 -0.128 0.000 1.216 128 S CA -0.246 57.972 58.200 0.030 0.000 1.055 128 S CB -0.328 62.876 63.200 0.006 0.000 0.939 128 S HN 0.718 nan 8.310 nan 0.000 0.494 129 N N 2.823 121.347 118.700 -0.294 0.000 2.439 129 N HA 0.170 4.910 4.740 0.001 0.000 0.249 129 N C 1.133 176.227 175.510 -0.693 0.000 1.003 129 N CA -0.412 52.270 53.050 -0.614 0.000 0.942 129 N CB 1.375 39.183 38.487 -1.131 0.000 1.115 129 N HN 0.531 nan 8.380 nan 0.000 0.505 130 S N 1.083 116.519 115.700 -0.441 0.000 2.389 130 S HA -0.265 4.206 4.470 0.001 0.000 0.231 130 S C 2.094 176.491 174.600 -0.340 0.000 1.052 130 S CA 1.409 59.421 58.200 -0.314 0.000 1.053 130 S CB -0.778 62.297 63.200 -0.209 0.000 0.886 130 S HN 0.719 nan 8.310 nan 0.000 0.456 131 G N 0.550 109.060 108.800 -0.483 0.000 2.448 131 G HA2 -0.053 3.908 3.960 0.001 0.000 0.219 131 G HA3 -0.053 3.908 3.960 0.001 0.000 0.219 131 G C 0.990 175.848 174.900 -0.070 0.000 1.127 131 G CA 0.958 45.899 45.100 -0.266 0.000 0.766 131 G HN 0.920 nan 8.290 nan 0.000 0.552 132 W N -1.522 119.757 121.300 -0.036 0.000 1.583 132 W HA 0.459 5.120 4.660 0.001 0.000 0.214 132 W C -0.957 175.532 176.519 -0.051 0.000 0.808 132 W CA -0.947 56.375 57.345 -0.038 0.000 0.964 132 W CB 0.258 29.695 29.460 -0.039 0.000 0.909 132 W HN -0.244 nan 8.180 nan 0.000 0.503 133 D N 2.805 123.083 120.400 -0.204 0.000 2.253 133 D HA 0.363 5.004 4.640 0.001 0.000 0.249 133 D C -1.992 174.200 176.300 -0.179 0.000 1.049 133 D CA -1.431 52.508 54.000 -0.101 0.000 0.929 133 D CB 1.274 42.009 40.800 -0.108 0.000 1.176 133 D HN -0.219 nan 8.370 nan 0.000 0.437 134 P HA 0.093 nan 4.420 nan 0.000 0.274 134 P C 0.811 178.003 177.300 -0.179 0.000 1.256 134 P CA -0.372 62.583 63.100 -0.242 0.000 0.795 134 P CB 0.597 32.104 31.700 -0.322 0.000 1.038 135 S N -0.531 115.111 115.700 -0.097 0.000 2.374 135 S HA -0.123 4.348 4.470 0.001 0.000 0.227 135 S C 1.105 175.698 174.600 -0.013 0.000 1.037 135 S CA 1.320 59.490 58.200 -0.049 0.000 1.024 135 S CB -0.606 62.579 63.200 -0.026 0.000 0.861 135 S HN 0.453 nan 8.310 nan 0.000 0.456 136 M N -0.704 118.905 119.600 0.015 0.000 2.758 136 M HA 0.551 5.032 4.480 0.001 0.000 0.281 136 M C -0.432 175.992 176.300 0.208 0.000 1.082 136 M CA -0.933 54.410 55.300 0.072 0.000 0.866 136 M CB 0.414 33.043 32.600 0.048 0.000 1.662 136 M HN -0.342 nan 8.290 nan 0.000 0.515 137 K N 1.804 122.282 120.400 0.130 0.000 2.401 137 K HA 0.175 4.495 4.320 0.001 0.000 0.278 137 K C -0.769 176.019 176.600 0.313 0.000 1.018 137 K CA 0.267 56.628 56.287 0.124 0.000 0.981 137 K CB 0.157 32.507 32.500 -0.251 0.000 0.933 137 K HN 0.652 nan 8.250 nan 0.000 0.477 138 H N 0.599 119.824 119.070 0.258 0.000 2.966 138 H HA 0.462 5.019 4.556 0.002 0.000 0.330 138 H C -0.913 174.558 175.328 0.239 0.000 1.292 138 H CA -1.052 55.153 56.048 0.262 0.000 1.127 138 H CB 0.747 30.590 29.762 0.134 0.000 1.863 138 H HN 0.326 nan 8.280 nan 0.000 0.543 139 I N 0.514 121.135 120.570 0.085 0.000 2.404 139 I HA 0.601 4.772 4.170 0.001 0.000 0.293 139 I C 0.270 176.344 176.117 -0.071 0.000 0.992 139 I CA -0.479 60.682 61.300 -0.232 0.000 1.149 139 I CB 2.042 39.875 38.000 -0.278 0.000 1.315 139 I HN 0.815 nan 8.210 nan 0.000 0.446 140 G N 5.810 114.523 108.800 -0.145 0.000 2.690 140 G HA2 0.724 4.685 3.960 0.001 0.000 0.293 140 G HA3 0.724 4.685 3.960 0.001 0.000 0.293 140 G C -1.337 173.552 174.900 -0.018 0.000 1.399 140 G CA -0.527 44.579 45.100 0.010 0.000 0.890 140 G HN 0.435 nan 8.290 nan 0.000 0.485 141 I N 1.734 122.327 120.570 0.038 0.000 2.328 141 I HA 0.247 4.418 4.170 0.001 0.000 0.287 141 I C -0.969 175.192 176.117 0.074 0.000 1.012 141 I CA -0.702 60.642 61.300 0.073 0.000 1.195 141 I CB 1.595 39.647 38.000 0.087 0.000 1.350 141 I HN 0.208 nan 8.210 nan 0.000 0.464 142 D N 6.785 127.244 120.400 0.098 0.000 2.233 142 D HA 0.338 4.979 4.640 0.001 0.000 0.240 142 D C -0.420 175.948 176.300 0.113 0.000 1.074 142 D CA -0.210 53.811 54.000 0.034 0.000 0.838 142 D CB 2.574 43.374 40.800 0.001 0.000 1.124 142 D HN 0.047 nan 8.370 nan 0.000 0.475 143 V N 3.822 123.767 119.914 0.052 0.000 2.289 143 V HA 0.198 4.319 4.120 0.001 0.000 0.272 143 V C 0.215 176.400 176.094 0.151 0.000 1.026 143 V CA -0.802 61.593 62.300 0.158 0.000 0.807 143 V CB 0.081 32.009 31.823 0.176 0.000 1.044 143 V HN 0.560 nan 8.190 nan 0.000 0.443 144 N N 1.867 120.671 118.700 0.172 0.000 2.776 144 N HA -0.169 4.571 4.740 0.001 0.000 0.249 144 N C -0.053 175.323 175.510 -0.224 0.000 1.111 144 N CA 1.508 54.600 53.050 0.070 0.000 0.711 144 N CB -0.696 37.652 38.487 -0.231 0.000 1.065 144 N HN 0.948 nan 8.380 nan 0.000 0.556 145 S N -1.044 114.204 115.700 -0.753 0.000 2.608 145 S HA 0.365 4.836 4.470 0.001 0.000 0.285 145 S C 0.189 174.056 174.600 -1.222 0.000 1.108 145 S CA -0.686 57.053 58.200 -0.769 0.000 0.858 145 S CB 0.578 63.612 63.200 -0.276 0.000 1.077 145 S HN 0.011 nan 8.310 nan 0.000 0.450 146 I N 2.579 122.580 120.570 -0.949 0.000 3.291 146 I HA 0.303 4.474 4.170 0.001 0.000 0.279 146 I C 0.920 176.680 176.117 -0.595 0.000 1.294 146 I CA 0.826 61.654 61.300 -0.787 0.000 1.428 146 I CB -0.265 37.255 38.000 -0.801 0.000 1.070 146 I HN 0.587 nan 8.210 nan 0.000 0.478 147 K N 1.592 121.728 120.400 -0.440 0.000 2.231 147 K HA 0.208 4.528 4.320 0.001 0.000 0.275 147 K C -0.134 176.420 176.600 -0.078 0.000 1.105 147 K CA -0.186 56.015 56.287 -0.143 0.000 0.931 147 K CB 0.343 32.818 32.500 -0.041 0.000 1.296 147 K HN 0.156 nan 8.250 nan 0.000 0.446 148 S N 3.763 119.461 115.700 -0.004 0.000 2.561 148 S HA -0.068 4.402 4.470 0.001 0.000 0.294 148 S C 1.527 176.141 174.600 0.023 0.000 1.294 148 S CA -0.221 57.991 58.200 0.021 0.000 1.055 148 S CB 0.205 63.458 63.200 0.089 0.000 0.819 148 S HN 0.696 nan 8.310 nan 0.000 0.503 149 I N -0.969 119.614 120.570 0.023 0.000 3.564 149 I HA 0.499 4.669 4.170 0.001 0.000 0.294 149 I C 0.586 176.719 176.117 0.028 0.000 1.289 149 I CA -0.013 61.300 61.300 0.021 0.000 1.325 149 I CB -0.304 37.709 38.000 0.022 0.000 1.039 149 I HN 0.543 nan 8.210 nan 0.000 0.474 150 A N 0.689 123.533 122.820 0.040 0.000 2.583 150 A HA 0.672 4.993 4.320 0.001 0.000 0.298 150 A C -0.229 177.391 177.584 0.060 0.000 1.055 150 A CA 0.021 52.084 52.037 0.043 0.000 0.714 150 A CB 0.675 19.699 19.000 0.040 0.000 1.277 150 A HN 0.318 nan 8.150 nan 0.000 0.406 151 T N -1.912 112.680 114.554 0.065 0.000 2.812 151 T HA 0.862 5.213 4.350 0.001 0.000 0.294 151 T C -1.180 173.580 174.700 0.099 0.000 1.159 151 T CA -0.667 61.494 62.100 0.102 0.000 1.008 151 T CB 1.440 70.378 68.868 0.118 0.000 1.289 151 T HN 1.992 nan 8.240 nan 0.000 0.514 152 V N 0.372 120.371 119.914 0.142 0.000 3.000 152 V HA 0.565 4.686 4.120 0.001 0.000 0.300 152 V C -0.361 175.860 176.094 0.211 0.000 1.251 152 V CA -0.669 61.723 62.300 0.154 0.000 0.972 152 V CB 2.544 34.456 31.823 0.150 0.000 1.065 152 V HN 1.224 nan 8.190 nan 0.000 0.431 153 S N 4.267 120.092 115.700 0.209 0.000 2.568 153 S HA 0.342 4.812 4.470 0.001 0.000 0.282 153 S C -1.107 173.643 174.600 0.250 0.000 1.338 153 S CA 0.159 58.492 58.200 0.223 0.000 1.045 153 S CB 0.461 63.771 63.200 0.183 0.000 0.873 153 S HN 0.780 nan 8.310 nan 0.000 0.516 154 W N 3.082 124.330 121.300 -0.087 0.000 3.042 154 W HA 0.367 5.028 4.660 0.001 0.000 0.337 154 W C -1.696 174.682 176.519 -0.234 0.000 1.086 154 W CA -1.035 56.053 57.345 -0.429 0.000 1.236 154 W CB 0.941 30.163 29.460 -0.398 0.000 1.381 154 W HN 0.466 nan 8.180 nan 0.000 0.472 155 D N 6.264 126.511 120.400 -0.255 0.000 2.500 155 D HA 0.090 4.731 4.640 0.001 0.000 0.219 155 D C -0.417 175.586 176.300 -0.494 0.000 1.137 155 D CA -0.340 53.514 54.000 -0.243 0.000 0.946 155 D CB 0.498 41.369 40.800 0.119 0.000 1.022 155 D HN 0.485 nan 8.370 nan 0.000 0.518 156 L N 2.985 123.565 121.223 -1.073 0.000 2.534 156 L HA 0.203 4.543 4.340 0.001 0.000 0.271 156 L C -0.330 176.240 176.870 -0.501 0.000 1.178 156 L CA -0.326 53.954 54.840 -0.933 0.000 0.907 156 L CB 0.461 41.697 42.059 -1.371 0.000 1.164 156 L HN 0.287 nan 8.230 nan 0.000 0.482 157 A N 4.809 127.322 122.820 -0.511 0.000 2.391 157 A HA 0.291 4.612 4.320 0.001 0.000 0.316 157 A C 0.208 177.675 177.584 -0.194 0.000 1.381 157 A CA -0.583 51.203 52.037 -0.418 0.000 0.998 157 A CB -0.690 17.909 19.000 -0.668 0.000 1.147 157 A HN 0.848 nan 8.150 nan 0.000 0.545 158 N N 2.078 120.734 118.700 -0.074 0.000 2.359 158 N HA 0.246 4.987 4.740 0.001 0.000 0.261 158 N C 1.405 176.951 175.510 0.059 0.000 1.267 158 N CA 1.937 55.038 53.050 0.085 0.000 0.864 158 N CB 0.268 38.909 38.487 0.256 0.000 1.063 158 N HN 1.196 nan 8.380 nan 0.000 0.474 159 G N 1.965 110.813 108.800 0.079 0.000 2.189 159 G HA2 -0.295 3.665 3.960 0.001 0.000 0.267 159 G HA3 -0.295 3.665 3.960 0.001 0.000 0.267 159 G C 0.014 174.949 174.900 0.059 0.000 0.975 159 G CA 0.554 45.689 45.100 0.060 0.000 0.644 159 G HN 0.633 nan 8.290 nan 0.000 0.537 160 E N 0.293 120.535 120.200 0.069 0.000 2.202 160 E HA 0.436 4.787 4.350 0.001 0.000 0.272 160 E C 0.388 177.104 176.600 0.194 0.000 0.951 160 E CA -0.729 55.732 56.400 0.102 0.000 0.813 160 E CB 0.648 30.386 29.700 0.063 0.000 1.151 160 E HN 0.436 nan 8.360 nan 0.000 0.398 161 N N 0.743 119.540 118.700 0.162 0.000 2.407 161 N HA 0.162 4.903 4.740 0.001 0.000 0.250 161 N C -1.025 174.579 175.510 0.158 0.000 1.236 161 N CA -0.032 53.098 53.050 0.133 0.000 0.879 161 N CB 0.543 39.080 38.487 0.083 0.000 1.088 161 N HN 0.334 nan 8.380 nan 0.000 0.450 162 A N 2.296 125.118 122.820 0.003 0.000 2.319 162 A HA 0.274 4.594 4.320 0.001 0.000 0.310 162 A C -0.638 176.799 177.584 -0.245 0.000 1.152 162 A CA -0.676 51.214 52.037 -0.246 0.000 0.783 162 A CB 0.745 19.553 19.000 -0.319 0.000 1.184 162 A HN 0.659 nan 8.150 nan 0.000 0.474 163 E N 2.432 122.486 120.200 -0.243 0.000 2.055 163 E HA 0.419 4.770 4.350 0.001 0.000 0.274 163 E C -1.051 175.356 176.600 -0.323 0.000 0.949 163 E CA -0.137 56.129 56.400 -0.223 0.000 0.775 163 E CB 1.278 30.912 29.700 -0.109 0.000 1.097 163 E HN 0.622 nan 8.360 nan 0.000 0.404 164 I N 3.098 123.344 120.570 -0.540 0.000 2.498 164 I HA 0.318 4.489 4.170 0.001 0.000 0.301 164 I C -0.671 175.173 176.117 -0.455 0.000 0.984 164 I CA -0.834 60.092 61.300 -0.624 0.000 1.204 164 I CB 1.079 38.377 38.000 -1.171 0.000 1.362 164 I HN 0.347 nan 8.210 nan 0.000 0.471 165 L N 7.337 128.420 121.223 -0.234 0.000 2.476 165 L HA 0.654 4.995 4.340 0.001 0.000 0.269 165 L C -1.429 175.417 176.870 -0.041 0.000 0.965 165 L CA 0.019 54.798 54.840 -0.101 0.000 0.845 165 L CB 1.224 43.253 42.059 -0.051 0.000 1.259 165 L HN 0.433 nan 8.230 nan 0.000 0.403 166 I N 3.878 124.450 120.570 0.004 0.000 2.509 166 I HA 0.735 4.906 4.170 0.001 0.000 0.293 166 I C -0.327 175.770 176.117 -0.033 0.000 1.020 166 I CA -0.366 60.967 61.300 0.055 0.000 1.088 166 I CB 2.425 40.545 38.000 0.200 0.000 1.267 166 I HN 0.739 nan 8.210 nan 0.000 0.430 167 T N 1.578 116.041 114.554 -0.152 0.000 2.900 167 T HA 0.557 4.908 4.350 0.001 0.000 0.303 167 T C -1.447 172.936 174.700 -0.528 0.000 1.142 167 T CA -0.804 61.078 62.100 -0.363 0.000 1.007 167 T CB 1.919 70.606 68.868 -0.301 0.000 1.156 167 T HN 0.434 nan 8.240 nan 0.000 0.490 168 Y N 2.326 122.027 120.300 -0.998 0.000 2.346 168 Y HA 0.604 5.155 4.550 0.001 0.000 0.332 168 Y C -0.906 174.645 175.900 -0.582 0.000 0.985 168 Y CA -1.103 56.454 58.100 -0.905 0.000 1.112 168 Y CB 1.689 39.260 38.460 -1.482 0.000 1.170 168 Y HN 0.851 nan 8.280 nan 0.000 0.447 169 N N 4.521 122.642 118.700 -0.965 0.000 2.501 169 N HA 0.318 5.059 4.740 0.001 0.000 0.245 169 N C 0.306 175.378 175.510 -0.731 0.000 0.974 169 N CA 0.447 53.118 53.050 -0.632 0.000 0.941 169 N CB 1.763 39.999 38.487 -0.419 0.000 1.122 169 N HN 0.896 nan 8.380 nan 0.000 0.507 170 A N 3.628 126.203 122.820 -0.409 0.000 2.019 170 A HA -0.042 4.278 4.320 0.001 0.000 0.219 170 A C 1.998 179.499 177.584 -0.138 0.000 1.164 170 A CA 1.747 53.684 52.037 -0.167 0.000 0.644 170 A CB -0.495 18.542 19.000 0.062 0.000 0.805 170 A HN 0.723 nan 8.150 nan 0.000 0.449 171 A N -0.385 122.344 122.820 -0.151 0.000 1.898 171 A HA -0.065 4.256 4.320 0.001 0.000 0.216 171 A C 2.303 179.817 177.584 -0.117 0.000 1.181 171 A CA 2.319 54.293 52.037 -0.105 0.000 0.620 171 A CB -0.916 18.026 19.000 -0.096 0.000 0.819 171 A HN 0.770 nan 8.150 nan 0.000 0.442 172 T N -5.806 108.643 114.554 -0.175 0.000 3.040 172 T HA 0.273 4.624 4.350 0.001 0.000 0.250 172 T C 0.744 175.341 174.700 -0.171 0.000 1.058 172 T CA 0.920 62.928 62.100 -0.153 0.000 0.988 172 T CB 0.135 68.909 68.868 -0.156 0.000 0.993 172 T HN 0.510 nan 8.240 nan 0.000 0.519 173 S N -0.071 115.468 115.700 -0.268 0.000 3.382 173 S HA -0.124 4.347 4.470 0.001 0.000 0.293 173 S C -0.164 174.295 174.600 -0.234 0.000 1.262 173 S CA 0.288 58.357 58.200 -0.218 0.000 0.969 173 S CB -1.729 61.468 63.200 -0.005 0.000 1.136 173 S HN 0.631 nan 8.310 nan 0.000 0.635 174 L N 1.604 122.606 121.223 -0.368 0.000 2.276 174 L HA 0.642 4.983 4.340 0.001 0.000 0.286 174 L C -0.116 176.603 176.870 -0.253 0.000 1.061 174 L CA 0.079 54.785 54.840 -0.224 0.000 0.807 174 L CB 1.123 43.073 42.059 -0.181 0.000 1.177 174 L HN 0.406 nan 8.230 nan 0.000 0.429 175 L N 5.827 127.041 121.223 -0.014 0.000 2.282 175 L HA 0.657 4.998 4.340 0.001 0.000 0.288 175 L C -1.198 175.676 176.870 0.006 0.000 1.033 175 L CA -0.526 54.356 54.840 0.069 0.000 0.807 175 L CB 1.412 43.614 42.059 0.239 0.000 1.209 175 L HN 0.386 nan 8.230 nan 0.000 0.423 176 V N 4.341 124.231 119.914 -0.040 0.000 2.588 176 V HA 0.795 4.916 4.120 0.001 0.000 0.304 176 V C -0.202 175.895 176.094 0.005 0.000 1.042 176 V CA -0.508 61.777 62.300 -0.025 0.000 0.877 176 V CB 1.624 33.408 31.823 -0.065 0.000 0.996 176 V HN 0.865 nan 8.190 nan 0.000 0.425 177 A N 3.423 126.262 122.820 0.033 0.000 2.401 177 A HA 1.011 5.332 4.320 0.001 0.000 0.310 177 A C -0.307 177.304 177.584 0.045 0.000 1.075 177 A CA -0.319 51.755 52.037 0.061 0.000 0.746 177 A CB 2.008 21.064 19.000 0.094 0.000 1.277 177 A HN 1.267 nan 8.150 nan 0.000 0.425 178 S N 0.829 116.552 115.700 0.038 0.000 2.556 178 S HA 0.792 5.263 4.470 0.001 0.000 0.271 178 S C -1.187 173.405 174.600 -0.012 0.000 1.135 178 S CA -0.622 57.595 58.200 0.028 0.000 0.858 178 S CB 1.254 64.456 63.200 0.004 0.000 1.114 178 S HN 1.561 nan 8.310 nan 0.000 0.468 179 L N 1.612 122.840 121.223 0.008 0.000 2.409 179 L HA 0.929 5.270 4.340 0.001 0.000 0.262 179 L C -1.905 174.963 176.870 -0.003 0.000 0.992 179 L CA -0.746 54.036 54.840 -0.096 0.000 0.817 179 L CB 1.976 43.898 42.059 -0.229 0.000 1.350 179 L HN 0.742 nan 8.230 nan 0.000 0.411 180 V N 2.453 122.303 119.914 -0.107 0.000 2.733 180 V HA 0.346 4.467 4.120 0.001 0.000 0.306 180 V C -1.271 174.778 176.094 -0.075 0.000 1.084 180 V CA -0.484 61.800 62.300 -0.027 0.000 0.905 180 V CB 1.948 33.757 31.823 -0.025 0.000 1.010 180 V HN 0.736 nan 8.190 nan 0.000 0.424 181 H N 6.372 125.523 119.070 0.135 0.000 2.700 181 H HA 0.287 4.843 4.556 0.001 0.000 0.269 181 H C -1.575 173.799 175.328 0.078 0.000 1.222 181 H CA -1.715 54.407 56.048 0.123 0.000 1.254 181 H CB 1.633 31.508 29.762 0.188 0.000 1.413 181 H HN 0.444 nan 8.280 nan 0.000 0.507 182 P HA -0.257 nan 4.420 nan 0.000 0.217 182 P C 1.483 178.838 177.300 0.091 0.000 1.151 182 P CA 1.522 64.676 63.100 0.090 0.000 0.849 182 P CB 0.340 32.077 31.700 0.061 0.000 0.787 183 S N 0.584 116.348 115.700 0.108 0.000 2.370 183 S HA -0.141 4.330 4.470 0.001 0.000 0.226 183 S C 1.832 176.471 174.600 0.066 0.000 1.033 183 S CA 0.939 59.185 58.200 0.077 0.000 1.011 183 S CB -0.883 62.360 63.200 0.072 0.000 0.852 183 S HN 0.185 nan 8.310 nan 0.000 0.457 184 R N 0.715 121.269 120.500 0.090 0.000 2.334 184 R HA 0.319 4.660 4.340 0.001 0.000 0.216 184 R C 0.089 176.431 176.300 0.071 0.000 0.905 184 R CA 0.040 56.182 56.100 0.070 0.000 1.064 184 R CB -0.225 30.115 30.300 0.067 0.000 1.046 184 R HN 0.401 nan 8.270 nan 0.000 0.508 185 R N 0.991 121.538 120.500 0.078 0.000 3.641 185 R HA -0.133 4.208 4.340 0.001 0.000 0.286 185 R C -0.241 176.081 176.300 0.036 0.000 1.153 185 R CA 1.236 57.366 56.100 0.050 0.000 0.775 185 R CB -2.388 27.928 30.300 0.027 0.000 1.215 185 R HN 0.441 nan 8.270 nan 0.000 0.474 186 T N -2.185 112.416 114.554 0.078 0.000 2.902 186 T HA 0.704 5.055 4.350 0.001 0.000 0.283 186 T C 0.145 174.824 174.700 -0.035 0.000 1.009 186 T CA -0.148 61.958 62.100 0.010 0.000 1.051 186 T CB 2.277 71.215 68.868 0.116 0.000 0.999 186 T HN 0.239 nan 8.240 nan 0.000 0.474 187 S N 0.927 116.445 115.700 -0.303 0.000 2.541 187 S HA 0.711 5.182 4.470 0.001 0.000 0.271 187 S C -1.873 172.407 174.600 -0.533 0.000 1.133 187 S CA -1.019 57.038 58.200 -0.239 0.000 0.876 187 S CB 0.855 63.997 63.200 -0.097 0.000 1.105 187 S HN 0.765 nan 8.310 nan 0.000 0.470 188 Y N 0.571 120.896 120.300 0.041 0.000 2.545 188 Y HA 0.811 5.362 4.550 0.001 0.000 0.348 188 Y C -0.329 175.579 175.900 0.012 0.000 1.002 188 Y CA -1.135 56.993 58.100 0.047 0.000 1.039 188 Y CB 1.708 40.215 38.460 0.077 0.000 1.271 188 Y HN 0.913 nan 8.280 nan 0.000 0.467 189 I N 2.747 123.412 120.570 0.159 0.000 2.827 189 I HA 0.693 4.864 4.170 0.001 0.000 0.298 189 I C -2.134 174.031 176.117 0.079 0.000 1.235 189 I CA -1.032 60.319 61.300 0.085 0.000 1.021 189 I CB 2.415 40.438 38.000 0.038 0.000 1.259 189 I HN 0.659 nan 8.210 nan 0.000 0.427 190 L N 6.048 127.303 121.223 0.053 0.000 2.506 190 L HA 0.817 5.158 4.340 0.001 0.000 0.257 190 L C -1.625 175.263 176.870 0.029 0.000 0.964 190 L CA 0.135 55.002 54.840 0.045 0.000 0.836 190 L CB 2.313 44.400 42.059 0.045 0.000 1.384 190 L HN 0.671 nan 8.230 nan 0.000 0.410 191 S N 1.871 117.585 115.700 0.025 0.000 2.537 191 S HA 0.908 5.378 4.470 0.001 0.000 0.270 191 S C -1.171 173.441 174.600 0.019 0.000 1.142 191 S CA -0.627 57.581 58.200 0.014 0.000 0.870 191 S CB 1.994 65.189 63.200 -0.008 0.000 1.112 191 S HN 0.871 nan 8.310 nan 0.000 0.466 192 E N 0.588 120.804 120.200 0.026 0.000 2.380 192 E HA 0.445 4.795 4.350 0.001 0.000 0.281 192 E C -1.232 175.394 176.600 0.043 0.000 0.999 192 E CA -0.519 55.901 56.400 0.032 0.000 0.800 192 E CB 1.814 31.541 29.700 0.045 0.000 1.228 192 E HN 0.778 nan 8.360 nan 0.000 0.436 193 R N 2.090 122.610 120.500 0.032 0.000 2.442 193 R HA 0.551 4.892 4.340 0.001 0.000 0.291 193 R C -1.166 175.187 176.300 0.089 0.000 1.069 193 R CA -0.177 55.949 56.100 0.043 0.000 1.022 193 R CB 0.533 30.843 30.300 0.017 0.000 0.976 193 R HN 0.259 nan 8.270 nan 0.000 0.443 194 V N 4.301 124.313 119.914 0.162 0.000 2.525 194 V HA 0.129 4.250 4.120 0.001 0.000 0.299 194 V C -0.866 175.342 176.094 0.190 0.000 1.034 194 V CA -0.826 61.580 62.300 0.178 0.000 0.863 194 V CB 1.725 33.679 31.823 0.218 0.000 0.999 194 V HN 0.806 nan 8.190 nan 0.000 0.423 195 D N 3.732 124.195 120.400 0.105 0.000 2.558 195 D HA 0.209 4.850 4.640 0.001 0.000 0.221 195 D C 1.047 177.365 176.300 0.029 0.000 1.143 195 D CA -0.024 54.018 54.000 0.070 0.000 1.010 195 D CB 0.489 41.307 40.800 0.030 0.000 1.068 195 D HN 0.507 nan 8.370 nan 0.000 0.511 196 I N 1.625 122.204 120.570 0.016 0.000 2.194 196 I HA -0.327 3.844 4.170 0.001 0.000 0.246 196 I C 2.255 178.284 176.117 -0.147 0.000 1.093 196 I CA 1.815 63.074 61.300 -0.067 0.000 1.355 196 I CB 0.013 37.889 38.000 -0.207 0.000 1.046 196 I HN 0.486 nan 8.210 nan 0.000 0.413 197 T N -2.406 111.958 114.554 -0.315 0.000 3.025 197 T HA -0.185 4.165 4.350 0.001 0.000 0.270 197 T C 1.638 176.134 174.700 -0.340 0.000 1.126 197 T CA 1.471 63.133 62.100 -0.730 0.000 1.105 197 T CB -0.535 67.900 68.868 -0.721 0.000 0.884 197 T HN 0.481 nan 8.240 nan 0.000 0.522 198 N N 0.345 118.968 118.700 -0.128 0.000 2.322 198 N HA -0.018 4.723 4.740 0.001 0.000 0.181 198 N C 1.171 176.713 175.510 0.052 0.000 1.088 198 N CA 0.343 53.382 53.050 -0.019 0.000 0.885 198 N CB 0.416 38.907 38.487 0.006 0.000 1.013 198 N HN 0.433 nan 8.380 nan 0.000 0.472 199 E N 0.138 120.373 120.200 0.059 0.000 2.460 199 E HA 0.229 4.580 4.350 0.001 0.000 0.200 199 E C 0.260 176.915 176.600 0.091 0.000 1.011 199 E CA 0.115 56.578 56.400 0.104 0.000 0.912 199 E CB 1.289 31.068 29.700 0.131 0.000 0.953 199 E HN 0.331 nan 8.360 nan 0.000 0.494 200 L N 1.082 122.368 121.223 0.105 0.000 2.303 200 L HA 0.450 4.790 4.340 0.001 0.000 0.256 200 L C -2.516 174.494 176.870 0.232 0.000 1.034 200 L CA -2.319 52.601 54.840 0.133 0.000 0.832 200 L CB 2.382 44.516 42.059 0.124 0.000 1.403 200 L HN -0.207 nan 8.230 nan 0.000 0.419 201 P HA 0.186 nan 4.420 nan 0.000 0.279 201 P C -0.029 177.227 177.300 -0.072 0.000 1.276 201 P CA -0.388 62.773 63.100 0.102 0.000 0.801 201 P CB 0.969 32.690 31.700 0.033 0.000 1.127 202 E N -0.815 119.156 120.200 -0.382 0.000 2.118 202 E HA -0.150 4.201 4.350 0.001 0.000 0.195 202 E C -0.128 176.050 176.600 -0.703 0.000 0.992 202 E CA 1.396 57.228 56.400 -0.945 0.000 0.804 202 E CB -0.142 29.139 29.700 -0.699 0.000 0.741 202 E HN 0.438 nan 8.360 nan 0.000 0.458 203 Y N -0.744 119.427 120.300 -0.216 0.000 2.393 203 Y HA 0.378 4.929 4.550 0.001 0.000 0.341 203 Y C -0.018 175.807 175.900 -0.125 0.000 0.988 203 Y CA -1.066 56.949 58.100 -0.142 0.000 1.078 203 Y CB 1.779 40.168 38.460 -0.119 0.000 1.203 203 Y HN -0.241 nan 8.280 nan 0.000 0.453 204 V N -1.554 118.365 119.914 0.008 0.000 3.181 204 V HA 0.766 4.887 4.120 0.001 0.000 0.308 204 V C -0.669 175.367 176.094 -0.096 0.000 1.214 204 V CA -0.967 61.288 62.300 -0.074 0.000 1.053 204 V CB 1.957 33.713 31.823 -0.111 0.000 1.069 204 V HN 0.613 nan 8.190 nan 0.000 0.441 205 S N 0.814 116.404 115.700 -0.183 0.000 2.509 205 S HA 0.833 5.304 4.470 0.001 0.000 0.297 205 S C -0.329 174.219 174.600 -0.087 0.000 1.118 205 S CA -0.315 57.785 58.200 -0.167 0.000 1.074 205 S CB 1.515 64.459 63.200 -0.426 0.000 1.038 205 S HN 1.651 nan 8.310 nan 0.000 0.498 206 V N 0.155 120.104 119.914 0.059 0.000 2.628 206 V HA 1.097 5.218 4.120 0.001 0.000 0.306 206 V C 0.270 176.500 176.094 0.226 0.000 1.045 206 V CA -0.096 62.189 62.300 -0.025 0.000 0.905 206 V CB 0.890 32.558 31.823 -0.259 0.000 0.997 206 V HN 1.076 nan 8.190 nan 0.000 0.436 207 G N 2.625 111.206 108.800 -0.366 0.000 2.356 207 G HA2 0.510 4.470 3.960 0.001 0.000 0.281 207 G HA3 0.510 4.470 3.960 0.001 0.000 0.281 207 G C -1.785 172.225 174.900 -1.483 0.000 1.246 207 G CA -0.629 43.906 45.100 -0.942 0.000 0.889 207 G HN 0.784 nan 8.290 nan 0.000 0.486 208 F N -0.053 119.349 119.950 -0.914 0.000 2.598 208 F HA 0.866 5.394 4.527 0.001 0.000 0.327 208 F C 0.533 175.963 175.800 -0.616 0.000 1.057 208 F CA -0.935 56.652 58.000 -0.688 0.000 0.957 208 F CB 2.556 41.157 39.000 -0.665 0.000 1.278 208 F HN 0.480 nan 8.300 nan 0.000 0.484 209 S N 0.571 116.168 115.700 -0.173 0.000 2.572 209 S HA 0.875 5.345 4.470 0.001 0.000 0.274 209 S C -1.475 173.037 174.600 -0.147 0.000 1.150 209 S CA -0.359 57.742 58.200 -0.165 0.000 0.944 209 S CB 1.225 64.355 63.200 -0.117 0.000 1.071 209 S HN 1.010 nan 8.310 nan 0.000 0.479 210 A N 2.590 125.290 122.820 -0.199 0.000 2.549 210 A HA 0.896 5.217 4.320 0.001 0.000 0.297 210 A C -0.462 176.980 177.584 -0.237 0.000 1.061 210 A CA -0.632 51.197 52.037 -0.347 0.000 0.690 210 A CB 1.616 20.207 19.000 -0.680 0.000 1.287 210 A HN 1.025 nan 8.150 nan 0.000 0.402 211 T N -1.114 113.331 114.554 -0.182 0.000 2.896 211 T HA 0.838 5.189 4.350 0.001 0.000 0.297 211 T C -0.022 174.763 174.700 0.141 0.000 1.108 211 T CA -0.064 62.039 62.100 0.006 0.000 1.004 211 T CB 1.430 70.335 68.868 0.061 0.000 1.159 211 T HN 1.390 nan 8.240 nan 0.000 0.499 212 T N -0.955 113.701 114.554 0.170 0.000 2.948 212 T HA 0.761 5.112 4.350 0.001 0.000 0.285 212 T C 0.882 175.684 174.700 0.171 0.000 1.019 212 T CA -0.582 61.646 62.100 0.214 0.000 1.013 212 T CB 0.920 69.891 68.868 0.171 0.000 1.117 212 T HN 1.061 nan 8.240 nan 0.000 0.533 213 G N -0.319 108.594 108.800 0.188 0.000 2.614 213 G HA2 0.400 4.361 3.960 0.001 0.000 0.239 213 G HA3 0.400 4.361 3.960 0.001 0.000 0.239 213 G C 0.534 175.511 174.900 0.128 0.000 1.240 213 G CA -0.823 44.378 45.100 0.169 0.000 0.842 213 G HN 0.796 nan 8.290 nan 0.000 0.584 214 L N 0.485 121.757 121.223 0.082 0.000 2.591 214 L HA 0.149 4.490 4.340 0.001 0.000 0.228 214 L C 0.918 177.831 176.870 0.071 0.000 1.133 214 L CA 0.166 55.047 54.840 0.069 0.000 0.880 214 L CB -0.271 41.820 42.059 0.052 0.000 1.033 214 L HN 0.245 nan 8.230 nan 0.000 0.450 215 S N -1.116 114.651 115.700 0.112 0.000 2.621 215 S HA 0.233 4.703 4.470 0.001 0.000 0.302 215 S C 0.811 175.516 174.600 0.175 0.000 1.093 215 S CA -0.761 57.531 58.200 0.154 0.000 1.017 215 S CB 2.162 65.498 63.200 0.226 0.000 1.077 215 S HN 0.015 nan 8.310 nan 0.000 0.517 216 E N 1.610 121.883 120.200 0.121 0.000 2.171 216 E HA -0.119 4.232 4.350 0.001 0.000 0.197 216 E C 1.559 178.180 176.600 0.035 0.000 0.997 216 E CA 1.198 57.639 56.400 0.068 0.000 0.810 216 E CB -0.387 29.337 29.700 0.040 0.000 0.738 216 E HN 0.827 nan 8.360 nan 0.000 0.467 217 G N -1.512 107.305 108.800 0.029 0.000 3.324 217 G HA2 0.015 3.975 3.960 0.001 0.000 0.251 217 G HA3 0.015 3.975 3.960 0.001 0.000 0.251 217 G C -0.259 174.442 174.900 -0.332 0.000 1.072 217 G CA -0.324 44.682 45.100 -0.157 0.000 0.787 217 G HN 0.059 nan 8.290 nan 0.000 0.537 218 Y N 1.739 122.030 120.300 -0.015 0.000 2.931 218 Y HA 0.514 5.065 4.550 0.002 0.000 0.330 218 Y C 0.364 176.276 175.900 0.020 0.000 1.115 218 Y CA -1.128 56.972 58.100 0.001 0.000 1.283 218 Y CB 0.116 38.591 38.460 0.026 0.000 1.215 218 Y HN 0.161 nan 8.280 nan 0.000 0.534 219 I N -0.484 120.111 120.570 0.042 0.000 2.894 219 I HA 0.819 4.989 4.170 0.001 0.000 0.302 219 I C -1.119 174.998 176.117 0.001 0.000 1.188 219 I CA -1.171 60.157 61.300 0.046 0.000 1.014 219 I CB 2.969 40.975 38.000 0.011 0.000 1.242 219 I HN 0.355 nan 8.210 nan 0.000 0.430 220 E N 2.001 122.209 120.200 0.012 0.000 2.416 220 E HA 0.447 4.798 4.350 0.001 0.000 0.280 220 E C -1.496 174.985 176.600 -0.198 0.000 1.055 220 E CA -0.827 55.542 56.400 -0.052 0.000 0.825 220 E CB 2.102 31.835 29.700 0.055 0.000 1.312 220 E HN 0.766 nan 8.360 nan 0.000 0.452 221 T N -1.118 113.301 114.554 -0.225 0.000 2.934 221 T HA 0.443 4.793 4.350 0.001 0.000 0.283 221 T C -0.422 174.011 174.700 -0.444 0.000 1.005 221 T CA -0.650 61.315 62.100 -0.226 0.000 1.041 221 T CB 0.915 69.727 68.868 -0.093 0.000 1.042 221 T HN 0.507 nan 8.240 nan 0.000 0.505 222 H N 1.768 120.824 119.070 -0.023 0.000 2.917 222 H HA 0.356 4.912 4.556 0.001 0.000 0.279 222 H C -1.253 173.988 175.328 -0.145 0.000 1.211 222 H CA -0.683 55.325 56.048 -0.067 0.000 1.534 222 H CB 0.861 30.578 29.762 -0.075 0.000 1.581 222 H HN 0.639 nan 8.280 nan 0.000 0.510 223 D N 2.512 122.875 120.400 -0.061 0.000 2.308 223 D HA 0.238 4.879 4.640 0.001 0.000 0.242 223 D C 0.091 176.274 176.300 -0.196 0.000 1.059 223 D CA -0.544 53.375 54.000 -0.135 0.000 0.830 223 D CB 3.079 43.831 40.800 -0.080 0.000 1.161 223 D HN 0.128 nan 8.370 nan 0.000 0.494 224 V N 3.603 123.308 119.914 -0.348 0.000 2.350 224 V HA 0.187 4.308 4.120 0.001 0.000 0.276 224 V C 1.318 177.311 176.094 -0.169 0.000 1.028 224 V CA -0.417 61.654 62.300 -0.381 0.000 0.860 224 V CB 1.382 32.720 31.823 -0.808 0.000 0.990 224 V HN 0.491 nan 8.190 nan 0.000 0.453 225 L N 3.551 124.814 121.223 0.068 0.000 2.477 225 L HA 0.276 4.617 4.340 0.001 0.000 0.220 225 L C 0.750 177.887 176.870 0.445 0.000 1.106 225 L CA 0.470 55.443 54.840 0.222 0.000 0.851 225 L CB 0.314 42.457 42.059 0.140 0.000 0.994 225 L HN 0.820 nan 8.230 nan 0.000 0.462 226 S N -2.016 114.003 115.700 0.533 0.000 2.586 226 S HA 0.471 4.941 4.470 0.001 0.000 0.277 226 S C -2.175 172.883 174.600 0.763 0.000 1.131 226 S CA -0.781 57.758 58.200 0.566 0.000 0.848 226 S CB 1.936 65.333 63.200 0.327 0.000 1.091 226 S HN 0.155 nan 8.310 nan 0.000 0.453 227 W N 1.808 123.435 121.300 0.545 0.000 3.573 227 W HA 0.737 5.398 4.660 0.001 0.000 0.306 227 W C -1.745 175.089 176.519 0.524 0.000 1.227 227 W CA -0.306 57.432 57.345 0.655 0.000 1.212 227 W CB 1.606 31.614 29.460 0.913 0.000 1.331 227 W HN 0.925 nan 8.180 nan 0.000 0.524 228 S N 4.663 120.589 115.700 0.377 0.000 2.570 228 S HA 0.832 5.303 4.470 0.001 0.000 0.286 228 S C -1.839 172.630 174.600 -0.219 0.000 1.099 228 S CA -0.555 57.590 58.200 -0.093 0.000 0.913 228 S CB 2.282 65.461 63.200 -0.035 0.000 1.085 228 S HN 0.357 nan 8.310 nan 0.000 0.480 229 F N 0.972 120.408 119.950 -0.858 0.000 2.641 229 F HA 0.735 5.263 4.527 0.001 0.000 0.308 229 F C -1.424 174.104 175.800 -0.453 0.000 1.105 229 F CA -0.264 57.328 58.000 -0.681 0.000 0.964 229 F CB 1.292 39.556 39.000 -1.227 0.000 1.294 229 F HN 0.786 nan 8.300 nan 0.000 0.442 230 A N 3.197 125.481 122.820 -0.893 0.000 2.517 230 A HA 0.728 5.049 4.320 0.001 0.000 0.297 230 A C -1.589 175.668 177.584 -0.544 0.000 1.050 230 A CA -0.396 51.379 52.037 -0.437 0.000 0.694 230 A CB 1.748 20.718 19.000 -0.050 0.000 1.277 230 A HN 0.903 nan 8.150 nan 0.000 0.400 231 S N 1.170 116.774 115.700 -0.161 0.000 2.541 231 S HA 0.735 5.206 4.470 0.001 0.000 0.280 231 S C -1.364 173.289 174.600 0.089 0.000 1.112 231 S CA -0.543 57.680 58.200 0.039 0.000 0.925 231 S CB 1.415 64.767 63.200 0.254 0.000 1.067 231 S HN 0.718 nan 8.310 nan 0.000 0.479 232 K N 3.681 124.147 120.400 0.111 0.000 2.578 232 K HA 0.429 4.750 4.320 0.001 0.000 0.250 232 K C -1.983 174.680 176.600 0.106 0.000 0.955 232 K CA -0.657 55.682 56.287 0.086 0.000 0.825 232 K CB 1.389 33.917 32.500 0.046 0.000 1.151 232 K HN 0.584 nan 8.250 nan 0.000 0.432 233 L N 6.766 128.046 121.223 0.096 0.000 2.276 233 L HA 0.489 4.830 4.340 0.001 0.000 0.286 233 L C -2.527 174.384 176.870 0.068 0.000 1.024 233 L CA -1.803 53.092 54.840 0.091 0.000 0.826 233 L CB 1.080 43.185 42.059 0.077 0.000 1.211 233 L HN 0.456 nan 8.230 nan 0.000 0.422 234 P HA 0.192 nan 4.420 nan 0.000 0.274 234 P C -0.475 176.853 177.300 0.047 0.000 1.260 234 P CA -0.144 62.986 63.100 0.049 0.000 0.793 234 P CB 0.715 32.441 31.700 0.044 0.000 1.048 235 D N -0.881 119.542 120.400 0.038 0.000 2.301 235 D HA -0.005 4.636 4.640 0.001 0.000 0.206 235 D C 0.121 176.442 176.300 0.036 0.000 0.979 235 D CA 1.003 55.025 54.000 0.036 0.000 0.874 235 D CB 0.163 40.981 40.800 0.030 0.000 0.968 235 D HN 0.523 nan 8.370 nan 0.000 0.510 236 D N -0.489 119.931 120.400 0.034 0.000 2.689 236 D HA 0.101 4.742 4.640 0.001 0.000 0.255 236 D C 1.207 177.529 176.300 0.037 0.000 1.113 236 D CA -0.510 53.510 54.000 0.033 0.000 1.115 236 D CB 0.514 41.329 40.800 0.025 0.000 1.334 236 D HN -0.191 nan 8.370 nan 0.000 0.621 237 S N -0.997 114.723 115.700 0.033 0.000 2.370 237 S HA -0.125 4.346 4.470 0.001 0.000 0.226 237 S C 0.890 175.506 174.600 0.028 0.000 1.033 237 S CA 0.912 59.132 58.200 0.033 0.000 1.011 237 S CB -1.511 61.705 63.200 0.026 0.000 0.852 237 S HN 0.633 nan 8.310 nan 0.000 0.457 238 T N 3.489 118.055 114.554 0.020 0.000 2.750 238 T HA 0.420 4.771 4.350 0.001 0.000 0.277 238 T C 0.230 174.939 174.700 0.015 0.000 0.996 238 T CA 0.394 62.501 62.100 0.013 0.000 1.195 238 T CB 0.015 68.888 68.868 0.009 0.000 0.963 238 T HN 0.605 nan 8.240 nan 0.000 0.516 239 A N 2.851 125.676 122.820 0.008 0.000 2.293 239 A HA 0.716 5.036 4.320 0.001 0.000 0.302 239 A C 0.455 178.032 177.584 -0.011 0.000 1.119 239 A CA -0.583 51.457 52.037 0.005 0.000 0.823 239 A CB 0.535 19.535 19.000 -0.001 0.000 1.097 239 A HN 1.002 nan 8.150 nan 0.000 0.491 240 E N 2.504 122.697 120.200 -0.013 0.000 2.343 240 E HA 0.585 4.936 4.350 0.001 0.000 0.260 240 E C -2.978 173.597 176.600 -0.043 0.000 0.908 240 E CA -1.865 54.520 56.400 -0.025 0.000 0.814 240 E CB 0.502 30.194 29.700 -0.012 0.000 1.302 240 E HN 0.665 nan 8.360 nan 0.000 0.408 241 P HA 0.120 nan 4.420 nan 0.000 0.270 241 P C 0.146 177.395 177.300 -0.085 0.000 1.221 241 P CA -0.381 62.658 63.100 -0.103 0.000 0.788 241 P CB 0.895 32.524 31.700 -0.118 0.000 0.904 242 L N 0.636 121.792 121.223 -0.112 0.000 2.454 242 L HA 0.212 4.553 4.340 0.001 0.000 0.256 242 L C 0.673 177.496 176.870 -0.078 0.000 1.136 242 L CA -0.380 54.403 54.840 -0.095 0.000 0.804 242 L CB 0.559 42.531 42.059 -0.144 0.000 1.181 242 L HN 0.317 nan 8.230 nan 0.000 0.469 243 D N 1.047 121.422 120.400 -0.041 0.000 2.456 243 D HA 0.207 4.847 4.640 0.001 0.000 0.219 243 D C 0.834 177.145 176.300 0.019 0.000 1.126 243 D CA -0.031 53.960 54.000 -0.015 0.000 0.890 243 D CB 0.681 41.481 40.800 0.000 0.000 1.025 243 D HN 0.316 nan 8.370 nan 0.000 0.511 244 L N 2.658 123.876 121.223 -0.008 0.000 2.109 244 L HA -0.010 4.331 4.340 0.001 0.000 0.207 244 L C 2.450 179.372 176.870 0.086 0.000 1.086 244 L CA 0.875 55.739 54.840 0.039 0.000 0.760 244 L CB -0.371 41.665 42.059 -0.038 0.000 0.910 244 L HN 0.416 nan 8.230 nan 0.000 0.437 245 A N -0.443 122.396 122.820 0.032 0.000 1.873 245 A HA -0.300 4.020 4.320 0.001 0.000 0.218 245 A C 2.570 180.171 177.584 0.028 0.000 1.193 245 A CA 2.500 54.550 52.037 0.021 0.000 0.629 245 A CB -0.943 18.059 19.000 0.003 0.000 0.826 245 A HN 0.342 nan 8.150 nan 0.000 0.447 246 S N -2.325 113.393 115.700 0.031 0.000 2.383 246 S HA -0.162 4.309 4.470 0.001 0.000 0.227 246 S C 1.852 176.466 174.600 0.024 0.000 1.026 246 S CA 1.486 59.697 58.200 0.019 0.000 0.981 246 S CB -0.525 62.684 63.200 0.016 0.000 0.818 246 S HN 0.671 nan 8.310 nan 0.000 0.472 247 Y N 1.666 121.932 120.300 -0.057 0.000 2.145 247 Y HA -0.087 4.464 4.550 0.001 0.000 0.286 247 Y C 1.818 177.681 175.900 -0.062 0.000 1.145 247 Y CA 1.784 59.843 58.100 -0.070 0.000 1.148 247 Y CB -0.462 37.948 38.460 -0.084 0.000 0.981 247 Y HN 0.230 nan 8.280 nan 0.000 0.507 248 L N -0.948 120.256 121.223 -0.032 0.000 2.027 248 L HA -0.198 4.143 4.340 0.001 0.000 0.206 248 L C 2.405 179.185 176.870 -0.150 0.000 1.074 248 L CA 1.220 55.988 54.840 -0.120 0.000 0.745 248 L CB -0.732 41.357 42.059 0.049 0.000 0.898 248 L HN 0.110 nan 8.230 nan 0.000 0.433 249 V N 0.081 119.943 119.914 -0.087 0.000 2.407 249 V HA -0.299 3.822 4.120 0.001 0.000 0.248 249 V C 3.045 179.075 176.094 -0.105 0.000 1.055 249 V CA 2.354 64.610 62.300 -0.075 0.000 1.049 249 V CB -1.173 30.624 31.823 -0.044 0.000 0.662 249 V HN 0.572 nan 8.190 nan 0.000 0.455 250 R N -0.459 119.957 120.500 -0.140 0.000 2.275 250 R HA 0.071 4.412 4.340 0.001 0.000 0.199 250 R C 1.665 177.834 176.300 -0.219 0.000 0.989 250 R CA 1.443 57.453 56.100 -0.149 0.000 1.016 250 R CB -0.761 29.463 30.300 -0.126 0.000 0.918 250 R HN 0.664 nan 8.270 nan 0.000 0.473 251 N N -1.853 116.647 118.700 -0.332 0.000 2.559 251 N HA 0.088 4.829 4.740 0.001 0.000 0.247 251 N C 1.462 176.811 175.510 -0.268 0.000 1.063 251 N CA 1.110 53.925 53.050 -0.392 0.000 0.876 251 N CB 1.024 39.047 38.487 -0.773 0.000 1.608 251 N HN 0.109 nan 8.380 nan 0.000 0.467 252 V N 1.004 120.767 119.914 -0.253 0.000 2.581 252 V HA 0.261 4.382 4.120 0.001 0.000 0.240 252 V C 1.184 177.243 176.094 -0.057 0.000 1.054 252 V CA 0.520 62.756 62.300 -0.107 0.000 1.076 252 V CB -0.242 31.547 31.823 -0.057 0.000 0.748 252 V HN 0.057 nan 8.190 nan 0.000 0.474 253 L N 0.000 121.186 121.223 -0.062 0.000 2.949 253 L HA 0.000 4.341 4.340 0.001 0.000 0.249 253 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 253 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502