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 3c3x_1_A DATA FIRST_RESID 5 DATA SEQUENCE GMKSKILIFG GTGYIGNHMV KGSLKLGHPT YVFTRPNSSK TTLLDEFQSL DATA SEQUENCE GAIIVKGELD EHEKLVELMK KVDVVISALA VPQYLDQFKI LEAIKVAGNI DATA SEQUENCE KRFLPSDFGV EEDRINALPP FEALIERKRM IRRAIEEANI PYTYVSANCF DATA SEQUENCE ASYFINYLLR PYDPKDEITV YGTGEAKFAM NYEQDIGLYT IKVATDPRAL DATA SEQUENCE NRVVIYRPST NIITQLELIS RWEKKIGKKF KKIHVPEEEI VALTKELPEP DATA SEQUENCE ENIPIAILHC LFIDGATMSY DFKENDVEAS TLYPELKFTT IDELLDIFVH DATA SEQUENCE DPPPPASAAF 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 5 G C 0.000 174.899 174.900 -0.002 0.000 0.946 5 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 6 M N 1.689 121.284 119.600 -0.008 0.000 2.476 6 M HA 0.239 4.719 4.480 0.001 0.000 0.262 6 M C 0.526 176.837 176.300 0.018 0.000 1.079 6 M CA 0.588 55.890 55.300 0.003 0.000 1.104 6 M CB -0.867 31.731 32.600 -0.003 0.000 1.409 6 M HN 0.013 nan 8.290 nan 0.000 0.467 7 K N 2.515 122.913 120.400 -0.003 0.000 2.504 7 K HA 0.022 4.342 4.320 0.001 0.000 0.278 7 K C 0.124 176.809 176.600 0.143 0.000 1.025 7 K CA 0.285 56.584 56.287 0.019 0.000 1.093 7 K CB -0.137 32.317 32.500 -0.077 0.000 0.873 7 K HN 0.165 nan 8.250 nan 0.000 0.483 8 S N 3.263 119.111 115.700 0.247 0.000 2.560 8 S HA 0.043 4.513 4.470 0.001 0.000 0.284 8 S C 0.318 175.033 174.600 0.190 0.000 1.327 8 S CA -0.269 58.034 58.200 0.172 0.000 1.055 8 S CB 0.585 63.847 63.200 0.104 0.000 0.868 8 S HN 0.231 nan 8.310 nan 0.000 0.506 9 K N 2.311 122.786 120.400 0.126 0.000 2.258 9 K HA 0.372 4.693 4.320 0.001 0.000 0.284 9 K C -0.528 176.136 176.600 0.107 0.000 1.051 9 K CA 0.016 56.400 56.287 0.160 0.000 0.923 9 K CB 0.531 33.146 32.500 0.191 0.000 1.046 9 K HN 0.504 nan 8.250 nan 0.000 0.474 10 I N 4.232 124.867 120.570 0.110 0.000 2.354 10 I HA 0.211 4.381 4.170 0.001 0.000 0.292 10 I C -0.759 175.425 176.117 0.111 0.000 0.989 10 I CA -1.180 60.147 61.300 0.044 0.000 1.188 10 I CB 1.285 39.241 38.000 -0.074 0.000 1.342 10 I HN 0.327 nan 8.210 nan 0.000 0.457 11 L N 8.505 129.765 121.223 0.062 0.000 2.305 11 L HA 0.596 4.936 4.340 0.001 0.000 0.284 11 L C -0.844 176.013 176.870 -0.023 0.000 1.013 11 L CA -0.058 54.785 54.840 0.004 0.000 0.819 11 L CB 0.996 43.005 42.059 -0.083 0.000 1.227 11 L HN 0.400 nan 8.230 nan 0.000 0.417 12 I N 5.521 126.040 120.570 -0.086 0.000 2.389 12 I HA 0.346 4.516 4.170 0.001 0.000 0.288 12 I C -0.952 175.114 176.117 -0.085 0.000 0.999 12 I CA -0.368 60.920 61.300 -0.019 0.000 1.129 12 I CB 1.293 39.279 38.000 -0.024 0.000 1.288 12 I HN 0.439 nan 8.210 nan 0.000 0.444 13 F N 3.238 123.288 119.950 0.166 0.000 2.421 13 F HA 0.537 5.064 4.527 0.001 0.000 0.337 13 F C 1.231 177.147 175.800 0.194 0.000 1.105 13 F CA -0.196 57.925 58.000 0.202 0.000 1.049 13 F CB 1.806 40.906 39.000 0.167 0.000 1.139 13 F HN 0.695 nan 8.300 nan 0.000 0.479 14 G N 1.702 110.725 108.800 0.372 0.000 2.136 14 G HA2 -0.259 3.701 3.960 0.001 0.000 0.242 14 G HA3 -0.259 3.701 3.960 0.001 0.000 0.242 14 G C 1.261 176.280 174.900 0.199 0.000 0.989 14 G CA 0.259 45.524 45.100 0.274 0.000 0.682 14 G HN 1.181 nan 8.290 nan 0.000 0.522 15 G N 0.157 109.059 108.800 0.170 0.000 2.462 15 G HA2 -0.005 3.955 3.960 0.001 0.000 0.220 15 G HA3 -0.005 3.955 3.960 0.001 0.000 0.220 15 G C 1.764 176.798 174.900 0.224 0.000 1.121 15 G CA 2.173 47.338 45.100 0.107 0.000 0.758 15 G HN 1.549 nan 8.290 nan 0.000 0.559 16 T N -1.490 113.218 114.554 0.256 0.000 3.129 16 T HA 0.388 4.739 4.350 0.001 0.000 0.251 16 T C 1.443 176.224 174.700 0.134 0.000 1.117 16 T CA 0.390 62.624 62.100 0.224 0.000 1.034 16 T CB 0.243 69.179 68.868 0.113 0.000 0.968 16 T HN 0.293 nan 8.240 nan 0.000 0.526 17 G N -0.052 108.835 108.800 0.145 0.000 2.712 17 G HA2 0.266 4.227 3.960 0.001 0.000 0.258 17 G HA3 0.266 4.227 3.960 0.001 0.000 0.258 17 G C 0.306 175.294 174.900 0.146 0.000 1.241 17 G CA -0.353 44.839 45.100 0.154 0.000 0.923 17 G HN 0.222 nan 8.290 nan 0.000 0.548 18 Y N 0.221 120.584 120.300 0.105 0.000 2.097 18 Y HA -0.148 4.403 4.550 0.001 0.000 0.282 18 Y C 2.432 178.406 175.900 0.124 0.000 1.152 18 Y CA 2.202 60.380 58.100 0.131 0.000 1.136 18 Y CB -0.072 38.525 38.460 0.227 0.000 0.975 18 Y HN 0.278 nan 8.280 nan 0.000 0.498 19 I N 0.038 120.675 120.570 0.111 0.000 3.228 19 I HA 0.146 4.316 4.170 0.001 0.000 0.279 19 I C 2.342 178.403 176.117 -0.094 0.000 1.221 19 I CA 1.201 62.450 61.300 -0.083 0.000 1.458 19 I CB -0.632 37.341 38.000 -0.044 0.000 1.105 19 I HN 0.246 nan 8.210 nan 0.000 0.445 20 G N 1.122 109.912 108.800 -0.017 0.000 2.442 20 G HA2 -0.371 3.589 3.960 0.001 0.000 0.219 20 G HA3 -0.371 3.589 3.960 0.001 0.000 0.219 20 G C 1.333 176.186 174.900 -0.079 0.000 1.141 20 G CA 1.126 46.211 45.100 -0.025 0.000 0.763 20 G HN 0.644 nan 8.290 nan 0.000 0.554 21 N N -0.362 118.284 118.700 -0.090 0.000 2.289 21 N HA -0.112 4.628 4.740 0.001 0.000 0.184 21 N C 1.744 177.094 175.510 -0.267 0.000 1.016 21 N CA 1.618 54.630 53.050 -0.063 0.000 0.872 21 N CB -0.634 37.831 38.487 -0.038 0.000 0.973 21 N HN 0.531 nan 8.380 nan 0.000 0.433 22 H N -0.959 118.022 119.070 -0.148 0.000 2.470 22 H HA 0.205 4.761 4.556 0.001 0.000 0.289 22 H C 1.723 176.947 175.328 -0.174 0.000 1.033 22 H CA 1.267 57.204 56.048 -0.186 0.000 1.331 22 H CB 0.074 29.675 29.762 -0.268 0.000 1.414 22 H HN 0.215 nan 8.280 nan 0.000 0.545 23 M N -0.471 119.076 119.600 -0.089 0.000 2.200 23 M HA -0.113 4.367 4.480 0.001 0.000 0.265 23 M C 2.027 178.238 176.300 -0.149 0.000 1.066 23 M CA 0.744 55.984 55.300 -0.100 0.000 1.127 23 M CB 0.265 32.803 32.600 -0.104 0.000 1.379 23 M HN 0.105 nan 8.290 nan 0.000 0.420 24 V N 0.729 120.491 119.914 -0.253 0.000 2.307 24 V HA -0.265 3.855 4.120 0.001 0.000 0.245 24 V C 2.157 178.057 176.094 -0.324 0.000 1.045 24 V CA 1.808 63.860 62.300 -0.414 0.000 1.024 24 V CB -0.621 30.638 31.823 -0.941 0.000 0.651 24 V HN 0.439 nan 8.190 nan 0.000 0.449 25 K N 0.263 120.519 120.400 -0.239 0.000 2.057 25 K HA -0.062 4.258 4.320 0.001 0.000 0.206 25 K C 2.255 178.803 176.600 -0.086 0.000 1.050 25 K CA 1.399 57.612 56.287 -0.123 0.000 0.935 25 K CB -0.648 31.823 32.500 -0.049 0.000 0.715 25 K HN 0.531 nan 8.250 nan 0.000 0.439 26 G N 0.499 109.253 108.800 -0.077 0.000 2.422 26 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 26 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 26 G C 1.538 176.408 174.900 -0.049 0.000 1.140 26 G CA 0.913 45.973 45.100 -0.067 0.000 0.775 26 G HN 0.277 nan 8.290 nan 0.000 0.545 27 S N -0.133 115.534 115.700 -0.054 0.000 2.355 27 S HA 0.009 4.479 4.470 0.001 0.000 0.222 27 S C 2.421 177.035 174.600 0.023 0.000 1.031 27 S CA 0.967 59.167 58.200 0.001 0.000 0.993 27 S CB -0.239 62.926 63.200 -0.059 0.000 0.859 27 S HN 0.333 nan 8.310 nan 0.000 0.453 28 L N 1.275 122.468 121.223 -0.050 0.000 2.056 28 L HA -0.032 4.309 4.340 0.001 0.000 0.207 28 L C 2.648 179.488 176.870 -0.051 0.000 1.078 28 L CA 1.584 56.391 54.840 -0.055 0.000 0.749 28 L CB -0.484 41.527 42.059 -0.080 0.000 0.901 28 L HN 0.328 nan 8.230 nan 0.000 0.433 29 K N 0.797 121.165 120.400 -0.053 0.000 2.209 29 K HA -0.152 4.168 4.320 0.001 0.000 0.204 29 K C 1.710 178.266 176.600 -0.073 0.000 1.048 29 K CA 1.181 57.433 56.287 -0.058 0.000 0.940 29 K CB -0.010 32.455 32.500 -0.058 0.000 0.729 29 K HN 0.311 nan 8.250 nan 0.000 0.451 30 L N 0.268 121.453 121.223 -0.064 0.000 2.629 30 L HA 0.168 4.508 4.340 0.001 0.000 0.230 30 L C 0.848 177.601 176.870 -0.194 0.000 1.151 30 L CA 0.319 55.097 54.840 -0.104 0.000 0.924 30 L CB 0.198 42.245 42.059 -0.019 0.000 1.137 30 L HN 0.511 nan 8.230 nan 0.000 0.457 31 G N -0.321 108.399 108.800 -0.133 0.000 2.179 31 G HA2 -0.269 3.692 3.960 0.001 0.000 0.257 31 G HA3 -0.269 3.692 3.960 0.001 0.000 0.257 31 G C 0.168 174.965 174.900 -0.172 0.000 1.010 31 G CA -0.132 44.879 45.100 -0.149 0.000 0.736 31 G HN 0.426 nan 8.290 nan 0.000 0.513 32 H N 0.462 119.496 119.070 -0.061 0.000 2.580 32 H HA 0.309 4.865 4.556 0.001 0.000 0.322 32 H C -2.221 173.074 175.328 -0.054 0.000 1.082 32 H CA -1.713 54.308 56.048 -0.046 0.000 1.383 32 H CB 1.351 31.089 29.762 -0.041 0.000 1.450 32 H HN 0.077 nan 8.280 nan 0.000 0.505 33 P HA 0.018 nan 4.420 nan 0.000 0.267 33 P C -0.569 176.730 177.300 -0.001 0.000 1.209 33 P CA 0.326 63.429 63.100 0.006 0.000 0.763 33 P CB 0.519 32.255 31.700 0.060 0.000 0.816 34 T N 3.971 118.443 114.554 -0.137 0.000 2.815 34 T HA 0.382 4.732 4.350 0.001 0.000 0.289 34 T C -0.690 173.858 174.700 -0.254 0.000 1.000 34 T CA -0.256 61.770 62.100 -0.124 0.000 0.958 34 T CB 0.186 68.974 68.868 -0.134 0.000 0.944 34 T HN 0.119 nan 8.240 nan 0.000 0.442 35 Y N 1.465 121.720 120.300 -0.074 0.000 2.342 35 Y HA 0.560 5.111 4.550 0.001 0.000 0.334 35 Y C 0.121 175.958 175.900 -0.104 0.000 1.067 35 Y CA -0.938 57.120 58.100 -0.070 0.000 1.128 35 Y CB 1.354 39.777 38.460 -0.062 0.000 1.200 35 Y HN 0.293 nan 8.280 nan 0.000 0.464 36 V N 5.158 125.101 119.914 0.048 0.000 2.349 36 V HA 0.189 4.310 4.120 0.001 0.000 0.284 36 V C -0.825 175.307 176.094 0.064 0.000 1.014 36 V CA -0.967 61.343 62.300 0.016 0.000 0.826 36 V CB 0.798 32.633 31.823 0.021 0.000 1.009 36 V HN 0.548 nan 8.190 nan 0.000 0.431 37 F N 4.161 124.008 119.950 -0.172 0.000 2.420 37 F HA 0.641 5.168 4.527 0.001 0.000 0.352 37 F C 0.461 176.269 175.800 0.013 0.000 1.108 37 F CA 0.592 58.512 58.000 -0.133 0.000 1.162 37 F CB 1.323 40.090 39.000 -0.390 0.000 1.118 37 F HN 0.505 nan 8.300 nan 0.000 0.510 38 T N 6.035 120.401 114.554 -0.313 0.000 2.923 38 T HA 0.432 4.783 4.350 0.001 0.000 0.311 38 T C -0.621 173.934 174.700 -0.241 0.000 1.183 38 T CA -0.840 61.179 62.100 -0.135 0.000 1.020 38 T CB 0.911 69.758 68.868 -0.035 0.000 1.165 38 T HN 0.682 nan 8.240 nan 0.000 0.482 39 R N 3.691 124.142 120.500 -0.081 0.000 2.590 39 R HA 0.202 4.542 4.340 0.001 0.000 0.274 39 R C -1.667 174.591 176.300 -0.071 0.000 1.061 39 R CA -1.253 54.810 56.100 -0.062 0.000 1.081 39 R CB 0.475 30.785 30.300 0.018 0.000 0.984 39 R HN 0.465 nan 8.270 nan 0.000 0.448 40 P HA -0.164 nan 4.420 nan 0.000 0.215 40 P C -0.005 177.277 177.300 -0.030 0.000 1.153 40 P CA 1.326 64.395 63.100 -0.051 0.000 0.853 40 P CB 0.051 31.729 31.700 -0.036 0.000 0.788 41 N N -0.691 117.999 118.700 -0.016 0.000 2.482 41 N HA -0.005 4.735 4.740 0.001 0.000 0.220 41 N C -0.339 175.165 175.510 -0.010 0.000 1.255 41 N CA -0.166 52.879 53.050 -0.008 0.000 0.850 41 N CB -1.007 37.482 38.487 0.002 0.000 1.127 41 N HN 0.022 nan 8.380 nan 0.000 0.475 42 S N -0.903 114.786 115.700 -0.019 0.000 2.552 42 S HA 0.031 4.501 4.470 0.001 0.000 0.289 42 S C 0.997 175.583 174.600 -0.024 0.000 1.304 42 S CA -0.206 57.982 58.200 -0.021 0.000 1.063 42 S CB 0.953 64.133 63.200 -0.033 0.000 0.848 42 S HN 0.468 nan 8.310 nan 0.000 0.499 43 S N 0.810 116.497 115.700 -0.022 0.000 2.559 43 S HA 0.279 4.749 4.470 0.001 0.000 0.226 43 S C 0.170 174.745 174.600 -0.042 0.000 1.000 43 S CA -0.680 57.504 58.200 -0.027 0.000 0.948 43 S CB -0.134 63.056 63.200 -0.017 0.000 0.870 43 S HN 0.622 nan 8.310 nan 0.000 0.497 44 K N 2.942 123.311 120.400 -0.051 0.000 2.994 44 K HA 0.237 4.557 4.320 0.001 0.000 0.231 44 K C 1.456 177.984 176.600 -0.120 0.000 1.174 44 K CA 0.382 56.617 56.287 -0.087 0.000 1.221 44 K CB -0.329 32.121 32.500 -0.083 0.000 1.166 44 K HN 0.547 nan 8.250 nan 0.000 0.453 45 T N -3.042 111.457 114.554 -0.092 0.000 2.720 45 T HA -0.245 4.105 4.350 0.001 0.000 0.268 45 T C 2.028 176.656 174.700 -0.120 0.000 1.037 45 T CA 2.072 64.117 62.100 -0.092 0.000 1.144 45 T CB -0.590 68.239 68.868 -0.064 0.000 0.864 45 T HN 0.381 nan 8.240 nan 0.000 0.444 46 T N 0.417 114.898 114.554 -0.122 0.000 2.857 46 T HA 0.060 4.411 4.350 0.001 0.000 0.266 46 T C 1.895 176.471 174.700 -0.206 0.000 1.048 46 T CA 0.962 62.983 62.100 -0.132 0.000 1.139 46 T CB -0.652 68.154 68.868 -0.103 0.000 0.874 46 T HN 0.265 nan 8.240 nan 0.000 0.455 47 L N 0.731 121.784 121.223 -0.283 0.000 2.056 47 L HA 0.279 4.619 4.340 0.001 0.000 0.207 47 L C 2.322 178.729 176.870 -0.772 0.000 1.078 47 L CA 1.347 55.881 54.840 -0.509 0.000 0.749 47 L CB -0.750 40.998 42.059 -0.518 0.000 0.901 47 L HN 0.269 nan 8.230 nan 0.000 0.433 48 L N -0.448 120.472 121.223 -0.505 0.000 2.083 48 L HA -0.212 4.128 4.340 0.001 0.000 0.209 48 L C 2.267 179.030 176.870 -0.179 0.000 1.083 48 L CA 1.573 56.215 54.840 -0.330 0.000 0.752 48 L CB -0.710 41.268 42.059 -0.135 0.000 0.899 48 L HN 0.365 nan 8.230 nan 0.000 0.433 49 D N 0.026 120.329 120.400 -0.163 0.000 2.144 49 D HA -0.257 4.383 4.640 0.001 0.000 0.199 49 D C 2.087 178.340 176.300 -0.078 0.000 0.984 49 D CA 1.265 55.209 54.000 -0.092 0.000 0.834 49 D CB 0.140 40.889 40.800 -0.085 0.000 0.955 49 D HN 0.304 nan 8.370 nan 0.000 0.465 50 E N -0.865 119.249 120.200 -0.142 0.000 2.051 50 E HA -0.183 4.168 4.350 0.001 0.000 0.192 50 E C 2.145 178.784 176.600 0.065 0.000 0.991 50 E CA 0.814 57.166 56.400 -0.079 0.000 0.799 50 E CB -0.343 29.270 29.700 -0.145 0.000 0.748 50 E HN 0.443 nan 8.360 nan 0.000 0.449 51 F N 0.764 120.679 119.950 -0.058 0.000 2.095 51 F HA -0.263 4.265 4.527 0.001 0.000 0.298 51 F C 2.859 178.622 175.800 -0.062 0.000 1.104 51 F CA 1.032 58.994 58.000 -0.063 0.000 1.232 51 F CB -0.220 38.742 39.000 -0.064 0.000 0.987 51 F HN 0.195 nan 8.300 nan 0.000 0.475 52 Q N 0.735 120.623 119.800 0.147 0.000 2.096 52 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 52 Q C 2.255 178.269 176.000 0.023 0.000 0.982 52 Q CA 2.349 58.183 55.803 0.051 0.000 0.850 52 Q CB -0.116 28.633 28.738 0.018 0.000 0.901 52 Q HN 0.381 nan 8.270 nan 0.000 0.422 53 S N -0.517 115.196 115.700 0.022 0.000 2.447 53 S HA -0.072 4.399 4.470 0.001 0.000 0.233 53 S C 1.649 176.255 174.600 0.009 0.000 1.006 53 S CA 0.657 58.861 58.200 0.006 0.000 0.957 53 S CB -0.196 63.003 63.200 -0.001 0.000 0.773 53 S HN 0.438 nan 8.310 nan 0.000 0.507 54 L N 0.736 121.976 121.223 0.030 0.000 2.591 54 L HA 0.315 4.656 4.340 0.001 0.000 0.228 54 L C 1.850 178.711 176.870 -0.015 0.000 1.133 54 L CA 0.462 55.311 54.840 0.014 0.000 0.880 54 L CB -0.315 41.766 42.059 0.037 0.000 1.033 54 L HN 0.635 nan 8.230 nan 0.000 0.450 55 G N -0.388 108.401 108.800 -0.020 0.000 2.179 55 G HA2 -0.199 3.761 3.960 0.001 0.000 0.220 55 G HA3 -0.199 3.761 3.960 0.001 0.000 0.220 55 G C 0.323 175.174 174.900 -0.082 0.000 0.990 55 G CA -0.135 44.935 45.100 -0.049 0.000 0.646 55 G HN 0.423 nan 8.290 nan 0.000 0.517 56 A N 0.040 122.819 122.820 -0.069 0.000 2.371 56 A HA 0.734 5.054 4.320 0.001 0.000 0.257 56 A C 0.403 177.911 177.584 -0.126 0.000 1.089 56 A CA -0.071 51.894 52.037 -0.120 0.000 0.794 56 A CB 0.368 19.306 19.000 -0.104 0.000 1.029 56 A HN 0.742 nan 8.150 nan 0.000 0.488 57 I N 3.280 123.708 120.570 -0.236 0.000 2.304 57 I HA 0.162 4.332 4.170 0.001 0.000 0.291 57 I C -0.477 175.594 176.117 -0.077 0.000 1.018 57 I CA -0.412 60.762 61.300 -0.210 0.000 1.260 57 I CB 0.830 38.557 38.000 -0.455 0.000 1.390 57 I HN 0.391 nan 8.210 nan 0.000 0.475 58 I N 7.654 128.217 120.570 -0.012 0.000 2.371 58 I HA 0.195 4.365 4.170 0.001 0.000 0.290 58 I C 0.109 176.241 176.117 0.024 0.000 1.028 58 I CA -0.374 60.939 61.300 0.020 0.000 1.345 58 I CB 1.202 39.212 38.000 0.017 0.000 1.407 58 I HN 0.159 nan 8.210 nan 0.000 0.501 59 V N 7.496 127.420 119.914 0.016 0.000 2.325 59 V HA 0.271 4.392 4.120 0.001 0.000 0.280 59 V C 0.296 176.233 176.094 -0.261 0.000 1.016 59 V CA -0.979 61.313 62.300 -0.012 0.000 0.818 59 V CB 1.188 33.107 31.823 0.160 0.000 1.019 59 V HN 0.628 nan 8.190 nan 0.000 0.434 60 K N 3.115 123.381 120.400 -0.224 0.000 2.218 60 K HA 0.760 5.080 4.320 0.001 0.000 0.276 60 K C 0.475 176.838 176.600 -0.395 0.000 1.022 60 K CA -0.013 56.084 56.287 -0.316 0.000 0.946 60 K CB 1.686 34.094 32.500 -0.154 0.000 1.000 60 K HN 0.905 nan 8.250 nan 0.000 0.468 61 G N 1.280 109.768 108.800 -0.520 0.000 2.313 61 G HA2 0.081 4.041 3.960 0.001 0.000 0.296 61 G HA3 0.081 4.041 3.960 0.001 0.000 0.296 61 G C -1.684 173.157 174.900 -0.098 0.000 1.356 61 G CA -0.761 44.180 45.100 -0.265 0.000 0.833 61 G HN 0.371 nan 8.290 nan 0.000 0.552 62 E N -0.146 120.182 120.200 0.213 0.000 2.212 62 E HA 0.431 4.782 4.350 0.001 0.000 0.270 62 E C 1.125 177.991 176.600 0.444 0.000 0.956 62 E CA -0.854 55.718 56.400 0.287 0.000 0.825 62 E CB 2.199 31.999 29.700 0.166 0.000 1.167 62 E HN 0.379 nan 8.360 nan 0.000 0.400 63 L N 0.775 122.216 121.223 0.362 0.000 2.456 63 L HA -0.138 4.203 4.340 0.001 0.000 0.224 63 L C 1.018 177.968 176.870 0.134 0.000 1.148 63 L CA 0.737 55.701 54.840 0.207 0.000 0.825 63 L CB -0.116 42.016 42.059 0.121 0.000 0.937 63 L HN 0.327 nan 8.230 nan 0.000 0.450 64 D N 0.199 120.689 120.400 0.151 0.000 2.347 64 D HA -0.055 4.585 4.640 0.001 0.000 0.213 64 D C 0.591 176.973 176.300 0.137 0.000 0.985 64 D CA 0.570 54.642 54.000 0.120 0.000 0.879 64 D CB 0.111 40.970 40.800 0.099 0.000 0.919 64 D HN 0.369 nan 8.370 nan 0.000 0.526 65 E N 0.278 120.578 120.200 0.167 0.000 1.972 65 E HA -0.006 4.344 4.350 0.001 0.000 0.292 65 E C 0.784 177.462 176.600 0.131 0.000 1.193 65 E CA -0.143 56.352 56.400 0.158 0.000 1.228 65 E CB 0.307 30.123 29.700 0.193 0.000 1.167 65 E HN 0.280 nan 8.360 nan 0.000 0.479 66 H N 2.679 121.774 119.070 0.042 0.000 2.319 66 H HA -0.201 4.355 4.556 0.001 0.000 0.297 66 H C 1.401 176.736 175.328 0.012 0.000 1.097 66 H CA 2.292 58.347 56.048 0.012 0.000 1.285 66 H CB 0.432 30.198 29.762 0.006 0.000 1.368 66 H HN 0.392 nan 8.280 nan 0.000 0.495 67 E N 0.055 120.219 120.200 -0.060 0.000 2.106 67 E HA -0.175 4.175 4.350 0.001 0.000 0.192 67 E C 2.252 178.801 176.600 -0.085 0.000 0.984 67 E CA 0.970 57.305 56.400 -0.108 0.000 0.806 67 E CB -0.036 29.674 29.700 0.016 0.000 0.750 67 E HN 0.493 nan 8.360 nan 0.000 0.458 68 K N 1.250 121.648 120.400 -0.005 0.000 2.026 68 K HA -0.164 4.156 4.320 0.001 0.000 0.208 68 K C 2.144 178.743 176.600 -0.001 0.000 1.048 68 K CA 1.013 57.326 56.287 0.044 0.000 0.929 68 K CB -0.080 32.509 32.500 0.148 0.000 0.713 68 K HN 0.078 nan 8.250 nan 0.000 0.439 69 L N 0.729 121.917 121.223 -0.058 0.000 2.042 69 L HA -0.197 4.143 4.340 0.001 0.000 0.210 69 L C 2.461 179.236 176.870 -0.157 0.000 1.076 69 L CA 1.010 55.773 54.840 -0.127 0.000 0.749 69 L CB -0.504 41.452 42.059 -0.171 0.000 0.893 69 L HN 0.061 nan 8.230 nan 0.000 0.432 70 V N -0.426 119.345 119.914 -0.238 0.000 2.295 70 V HA -0.238 3.883 4.120 0.001 0.000 0.246 70 V C 2.503 178.519 176.094 -0.130 0.000 1.049 70 V CA 1.663 63.833 62.300 -0.216 0.000 1.024 70 V CB -0.491 31.162 31.823 -0.283 0.000 0.648 70 V HN 0.428 nan 8.190 nan 0.000 0.447 71 E N -0.256 119.883 120.200 -0.101 0.000 2.204 71 E HA -0.158 4.193 4.350 0.001 0.000 0.194 71 E C 2.002 178.554 176.600 -0.079 0.000 0.989 71 E CA 0.821 57.180 56.400 -0.069 0.000 0.824 71 E CB -0.294 29.383 29.700 -0.039 0.000 0.756 71 E HN 0.477 nan 8.360 nan 0.000 0.477 72 L N 0.345 121.516 121.223 -0.086 0.000 2.068 72 L HA -0.053 4.288 4.340 0.001 0.000 0.204 72 L C 2.084 178.851 176.870 -0.172 0.000 1.076 72 L CA 1.334 56.098 54.840 -0.127 0.000 0.753 72 L CB -0.447 41.563 42.059 -0.082 0.000 0.910 72 L HN -0.009 nan 8.230 nan 0.000 0.439 73 M N -0.362 119.161 119.600 -0.127 0.000 2.195 73 M HA -0.263 4.217 4.480 0.001 0.000 0.260 73 M C 2.129 178.363 176.300 -0.110 0.000 1.066 73 M CA 1.613 56.846 55.300 -0.112 0.000 1.089 73 M CB -1.127 31.413 32.600 -0.100 0.000 1.377 73 M HN 0.284 nan 8.290 nan 0.000 0.411 74 K N 0.085 120.423 120.400 -0.103 0.000 2.283 74 K HA -0.116 4.204 4.320 0.001 0.000 0.202 74 K C 1.702 178.249 176.600 -0.089 0.000 1.048 74 K CA 0.875 57.113 56.287 -0.081 0.000 0.948 74 K CB 0.027 32.489 32.500 -0.064 0.000 0.742 74 K HN 0.404 nan 8.250 nan 0.000 0.458 75 K N 0.447 120.762 120.400 -0.142 0.000 2.393 75 K HA 0.034 4.355 4.320 0.001 0.000 0.193 75 K C 0.612 177.107 176.600 -0.176 0.000 1.026 75 K CA 0.126 56.318 56.287 -0.158 0.000 1.064 75 K CB 0.627 32.990 32.500 -0.229 0.000 0.833 75 K HN 0.000 nan 8.250 nan 0.000 0.521 76 V N -2.329 117.477 119.914 -0.181 0.000 3.166 76 V HA 0.340 4.460 4.120 0.001 0.000 0.317 76 V C -0.137 175.932 176.094 -0.042 0.000 1.136 76 V CA -0.781 61.450 62.300 -0.115 0.000 1.035 76 V CB 1.963 33.692 31.823 -0.157 0.000 1.110 76 V HN -0.110 nan 8.190 nan 0.000 0.450 77 D N 0.054 120.452 120.400 -0.003 0.000 2.514 77 D HA 0.231 4.871 4.640 0.001 0.000 0.249 77 D C 0.186 176.499 176.300 0.022 0.000 1.036 77 D CA 0.841 54.847 54.000 0.011 0.000 0.911 77 D CB 1.434 42.249 40.800 0.026 0.000 1.145 77 D HN 0.390 nan 8.370 nan 0.000 0.495 78 V N 1.810 121.741 119.914 0.028 0.000 2.555 78 V HA 0.382 4.503 4.120 0.001 0.000 0.302 78 V C -0.217 175.934 176.094 0.094 0.000 1.038 78 V CA -0.734 61.598 62.300 0.053 0.000 0.887 78 V CB 2.761 34.590 31.823 0.010 0.000 0.991 78 V HN -0.196 nan 8.190 nan 0.000 0.434 79 V N 5.972 125.997 119.914 0.185 0.000 2.444 79 V HA 0.552 4.672 4.120 0.001 0.000 0.294 79 V C -0.429 175.908 176.094 0.405 0.000 1.022 79 V CA -0.356 62.117 62.300 0.287 0.000 0.850 79 V CB 1.741 33.740 31.823 0.293 0.000 0.992 79 V HN 0.674 nan 8.190 nan 0.000 0.426 80 I N 3.410 124.191 120.570 0.351 0.000 2.436 80 I HA 0.464 4.634 4.170 0.001 0.000 0.289 80 I C -0.067 176.310 176.117 0.432 0.000 1.010 80 I CA -0.287 61.215 61.300 0.337 0.000 1.098 80 I CB 2.161 40.302 38.000 0.235 0.000 1.266 80 I HN 0.586 nan 8.210 nan 0.000 0.434 81 S N 4.827 120.777 115.700 0.416 0.000 2.474 81 S HA 0.682 5.153 4.470 0.001 0.000 0.321 81 S C 0.070 174.928 174.600 0.429 0.000 1.080 81 S CA -0.373 58.079 58.200 0.420 0.000 1.106 81 S CB 1.147 64.553 63.200 0.342 0.000 0.984 81 S HN 0.715 nan 8.310 nan 0.000 0.464 82 A N 6.135 129.189 122.820 0.390 0.000 2.911 82 A HA 0.461 4.781 4.320 0.001 0.000 0.304 82 A C 0.065 177.849 177.584 0.333 0.000 1.144 82 A CA -0.455 51.800 52.037 0.363 0.000 0.988 82 A CB -0.159 18.948 19.000 0.177 0.000 1.141 82 A HN 0.758 nan 8.150 nan 0.000 0.552 83 L N 0.282 121.713 121.223 0.347 0.000 2.453 83 L HA 0.517 4.858 4.340 0.001 0.000 0.261 83 L C 1.065 178.121 176.870 0.311 0.000 1.179 83 L CA -0.512 54.510 54.840 0.303 0.000 0.813 83 L CB 1.018 43.245 42.059 0.282 0.000 1.110 83 L HN 0.414 nan 8.230 nan 0.000 0.466 84 A N 1.539 124.467 122.820 0.179 0.000 2.313 84 A HA 0.291 4.611 4.320 0.001 0.000 0.261 84 A C 1.191 178.660 177.584 -0.192 0.000 1.090 84 A CA -0.533 51.523 52.037 0.031 0.000 0.807 84 A CB 0.634 19.618 19.000 -0.027 0.000 1.055 84 A HN 0.578 nan 8.150 nan 0.000 0.492 85 V N 1.318 120.936 119.914 -0.494 0.000 2.324 85 V HA -0.187 3.933 4.120 0.001 0.000 0.250 85 V C -0.534 175.241 176.094 -0.531 0.000 1.060 85 V CA 2.663 64.346 62.300 -1.030 0.000 1.042 85 V CB -1.712 29.826 31.823 -0.475 0.000 0.650 85 V HN 0.797 nan 8.190 nan 0.000 0.450 86 P HA -0.125 nan 4.420 nan 0.000 0.219 86 P C 1.216 178.512 177.300 -0.007 0.000 1.146 86 P CA 1.101 64.156 63.100 -0.075 0.000 0.808 86 P CB -0.034 31.644 31.700 -0.037 0.000 0.779 87 Q N -2.632 117.181 119.800 0.022 0.000 2.201 87 Q HA 0.151 4.492 4.340 0.001 0.000 0.217 87 Q C 1.172 177.319 176.000 0.246 0.000 0.860 87 Q CA -0.096 55.780 55.803 0.123 0.000 0.984 87 Q CB -0.748 28.070 28.738 0.133 0.000 1.095 87 Q HN 0.424 nan 8.270 nan 0.000 0.477 88 Y N 0.003 120.349 120.300 0.077 0.000 2.097 88 Y HA -0.240 4.311 4.550 0.001 0.000 0.282 88 Y C 1.429 177.390 175.900 0.101 0.000 1.152 88 Y CA 0.693 58.836 58.100 0.071 0.000 1.136 88 Y CB 0.176 38.671 38.460 0.059 0.000 0.975 88 Y HN 0.169 nan 8.280 nan 0.000 0.498 89 L N -0.372 121.041 121.223 0.316 0.000 2.478 89 L HA -0.155 4.186 4.340 0.001 0.000 0.223 89 L C 1.232 178.302 176.870 0.333 0.000 1.140 89 L CA 0.468 55.528 54.840 0.366 0.000 0.842 89 L CB -0.433 41.772 42.059 0.242 0.000 0.953 89 L HN 0.259 nan 8.230 nan 0.000 0.452 90 D N 0.250 120.775 120.400 0.208 0.000 2.310 90 D HA -0.148 4.492 4.640 0.001 0.000 0.212 90 D C 2.033 178.385 176.300 0.088 0.000 0.965 90 D CA 0.768 54.852 54.000 0.140 0.000 0.879 90 D CB 0.070 40.935 40.800 0.108 0.000 0.921 90 D HN 0.445 nan 8.370 nan 0.000 0.510 91 Q N -0.574 119.269 119.800 0.071 0.000 2.368 91 Q HA -0.117 4.223 4.340 0.001 0.000 0.210 91 Q C 1.514 177.425 176.000 -0.148 0.000 0.982 91 Q CA 0.550 56.315 55.803 -0.064 0.000 0.884 91 Q CB -0.150 28.554 28.738 -0.056 0.000 0.933 91 Q HN 0.340 nan 8.270 nan 0.000 0.460 92 F N 0.827 120.753 119.950 -0.039 0.000 2.451 92 F HA -0.105 4.423 4.527 0.001 0.000 0.299 92 F C 1.901 177.655 175.800 -0.076 0.000 1.101 92 F CA 0.967 58.936 58.000 -0.052 0.000 1.436 92 F CB 0.167 39.148 39.000 -0.031 0.000 1.074 92 F HN -0.037 nan 8.300 nan 0.000 0.553 93 K N 0.039 120.472 120.400 0.054 0.000 2.116 93 K HA -0.026 4.294 4.320 0.001 0.000 0.203 93 K C 1.953 178.481 176.600 -0.121 0.000 1.052 93 K CA 1.111 57.399 56.287 0.001 0.000 0.952 93 K CB -0.114 32.386 32.500 0.001 0.000 0.729 93 K HN 0.248 nan 8.250 nan 0.000 0.446 94 I N 0.875 121.280 120.570 -0.275 0.000 2.252 94 I HA -0.244 3.926 4.170 0.001 0.000 0.245 94 I C 2.209 178.083 176.117 -0.406 0.000 1.102 94 I CA 0.638 61.659 61.300 -0.465 0.000 1.385 94 I CB -0.124 37.461 38.000 -0.692 0.000 1.064 94 I HN 0.076 nan 8.210 nan 0.000 0.414 95 L N 1.082 122.076 121.223 -0.382 0.000 2.083 95 L HA -0.228 4.113 4.340 0.001 0.000 0.209 95 L C 2.379 179.141 176.870 -0.179 0.000 1.083 95 L CA 1.906 56.525 54.840 -0.368 0.000 0.752 95 L CB -0.620 41.243 42.059 -0.326 0.000 0.899 95 L HN 0.177 nan 8.230 nan 0.000 0.433 96 E N -0.708 119.452 120.200 -0.066 0.000 2.106 96 E HA -0.140 4.210 4.350 0.001 0.000 0.192 96 E C 2.124 178.752 176.600 0.048 0.000 0.984 96 E CA 1.261 57.679 56.400 0.029 0.000 0.806 96 E CB -0.192 29.559 29.700 0.085 0.000 0.750 96 E HN 0.517 nan 8.360 nan 0.000 0.458 97 A N 0.407 123.214 122.820 -0.022 0.000 1.898 97 A HA -0.108 4.213 4.320 0.001 0.000 0.216 97 A C 2.270 179.784 177.584 -0.116 0.000 1.181 97 A CA 1.311 53.286 52.037 -0.104 0.000 0.620 97 A CB -0.626 18.268 19.000 -0.177 0.000 0.819 97 A HN 0.334 nan 8.150 nan 0.000 0.442 98 I N -0.386 120.088 120.570 -0.160 0.000 2.179 98 I HA -0.300 3.870 4.170 0.001 0.000 0.242 98 I C 2.487 178.546 176.117 -0.098 0.000 1.088 98 I CA 1.676 62.880 61.300 -0.160 0.000 1.357 98 I CB -0.287 37.549 38.000 -0.273 0.000 1.051 98 I HN 0.307 nan 8.210 nan 0.000 0.409 99 K N 0.320 120.673 120.400 -0.079 0.000 2.032 99 K HA -0.154 4.167 4.320 0.001 0.000 0.209 99 K C 2.053 178.643 176.600 -0.016 0.000 1.048 99 K CA 1.486 57.752 56.287 -0.034 0.000 0.927 99 K CB -0.334 32.157 32.500 -0.014 0.000 0.712 99 K HN 0.142 nan 8.250 nan 0.000 0.441 100 V N 1.423 121.335 119.914 -0.003 0.000 2.295 100 V HA -0.272 3.849 4.120 0.001 0.000 0.246 100 V C 2.383 178.464 176.094 -0.020 0.000 1.049 100 V CA 2.095 64.399 62.300 0.007 0.000 1.024 100 V CB -0.779 31.066 31.823 0.037 0.000 0.648 100 V HN 0.385 nan 8.190 nan 0.000 0.447 101 A N -0.476 122.317 122.820 -0.046 0.000 1.902 101 A HA 0.078 4.398 4.320 0.001 0.000 0.217 101 A C 2.379 179.942 177.584 -0.036 0.000 1.181 101 A CA 2.020 54.026 52.037 -0.051 0.000 0.623 101 A CB -1.071 17.887 19.000 -0.071 0.000 0.818 101 A HN 1.277 nan 8.150 nan 0.000 0.443 102 G N -0.059 108.721 108.800 -0.034 0.000 2.228 102 G HA2 -0.409 3.551 3.960 0.001 0.000 0.270 102 G HA3 -0.409 3.551 3.960 0.001 0.000 0.270 102 G C 0.648 175.537 174.900 -0.019 0.000 0.976 102 G CA 1.032 46.119 45.100 -0.022 0.000 0.636 102 G HN 1.000 nan 8.290 nan 0.000 0.542 103 N N 0.139 118.824 118.700 -0.025 0.000 2.280 103 N HA 0.130 4.871 4.740 0.001 0.000 0.192 103 N C 0.637 176.139 175.510 -0.014 0.000 1.109 103 N CA -0.198 52.840 53.050 -0.019 0.000 0.855 103 N CB 0.417 38.891 38.487 -0.022 0.000 0.974 103 N HN 0.289 nan 8.380 nan 0.000 0.482 104 I N 2.102 122.662 120.570 -0.017 0.000 2.598 104 I HA 0.018 4.188 4.170 0.001 0.000 0.284 104 I C 1.300 177.427 176.117 0.016 0.000 1.140 104 I CA 0.097 61.396 61.300 -0.001 0.000 1.420 104 I CB 0.960 38.955 38.000 -0.009 0.000 1.387 104 I HN -0.021 nan 8.210 nan 0.000 0.553 105 K N 5.081 125.494 120.400 0.022 0.000 2.314 105 K HA 0.091 4.411 4.320 0.001 0.000 0.198 105 K C 0.644 177.261 176.600 0.027 0.000 1.045 105 K CA 0.388 56.686 56.287 0.019 0.000 0.988 105 K CB 0.092 32.601 32.500 0.015 0.000 0.783 105 K HN 0.438 nan 8.250 nan 0.000 0.484 106 R N -0.628 119.910 120.500 0.064 0.000 2.579 106 R HA 0.305 4.645 4.340 0.001 0.000 0.260 106 R C -2.161 174.266 176.300 0.211 0.000 1.103 106 R CA -0.460 55.694 56.100 0.090 0.000 0.942 106 R CB 0.831 31.158 30.300 0.045 0.000 1.251 106 R HN -0.002 nan 8.270 nan 0.000 0.450 107 F N 5.140 125.121 119.950 0.052 0.000 2.507 107 F HA 0.578 5.105 4.527 0.001 0.000 0.328 107 F C -1.524 174.347 175.800 0.118 0.000 1.136 107 F CA -1.161 56.887 58.000 0.081 0.000 0.930 107 F CB 1.159 40.200 39.000 0.068 0.000 1.166 107 F HN 0.377 nan 8.300 nan 0.000 0.436 108 L N 8.946 129.987 121.223 -0.302 0.000 2.301 108 L HA 0.459 4.800 4.340 0.001 0.000 0.278 108 L C -2.090 174.351 176.870 -0.715 0.000 1.022 108 L CA -1.929 52.686 54.840 -0.375 0.000 0.854 108 L CB 0.883 42.947 42.059 0.007 0.000 1.226 108 L HN 0.410 nan 8.230 nan 0.000 0.429 109 P HA 0.028 nan 4.420 nan 0.000 0.274 109 P C -0.253 176.815 177.300 -0.386 0.000 1.260 109 P CA -0.493 62.167 63.100 -0.732 0.000 0.793 109 P CB 0.756 32.074 31.700 -0.636 0.000 1.048 110 S N 0.475 116.043 115.700 -0.220 0.000 2.681 110 S HA 0.128 4.599 4.470 0.001 0.000 0.313 110 S C 0.164 174.603 174.600 -0.268 0.000 1.137 110 S CA -0.375 57.805 58.200 -0.034 0.000 1.045 110 S CB -1.175 62.160 63.200 0.225 0.000 1.208 110 S HN 0.217 nan 8.310 nan 0.000 0.523 111 D N 3.067 123.142 120.400 -0.541 0.000 2.949 111 D HA 0.223 4.864 4.640 0.001 0.000 0.247 111 D C 0.165 176.353 176.300 -0.187 0.000 1.552 111 D CA -0.031 53.712 54.000 -0.429 0.000 1.231 111 D CB -0.531 39.949 40.800 -0.534 0.000 0.990 111 D HN 0.623 nan 8.370 nan 0.000 0.270 112 F N 0.619 120.590 119.950 0.036 0.000 3.027 112 F HA -0.133 4.394 4.527 0.001 0.000 0.276 112 F C 0.959 176.801 175.800 0.069 0.000 0.967 112 F CA 0.204 58.277 58.000 0.122 0.000 0.929 112 F CB -1.467 37.724 39.000 0.318 0.000 0.873 112 F HN 0.240 nan 8.300 nan 0.000 0.787 113 G N -0.714 108.130 108.800 0.073 0.000 3.321 113 G HA2 0.625 4.586 3.960 0.001 0.000 0.169 113 G HA3 0.625 4.586 3.960 0.001 0.000 0.169 113 G C -0.150 174.769 174.900 0.032 0.000 1.153 113 G CA 0.044 45.168 45.100 0.040 0.000 1.007 113 G HN 0.606 nan 8.290 nan 0.000 0.668 114 V N -1.593 118.343 119.914 0.036 0.000 3.295 114 V HA 0.674 4.794 4.120 0.001 0.000 0.308 114 V C -0.035 176.025 176.094 -0.057 0.000 1.068 114 V CA -0.774 61.544 62.300 0.030 0.000 1.062 114 V CB 1.658 33.523 31.823 0.070 0.000 1.162 114 V HN 0.428 nan 8.190 nan 0.000 0.456 115 E N 1.913 122.049 120.200 -0.108 0.000 1.941 115 E HA 0.105 4.455 4.350 0.001 0.000 0.275 115 E C 1.283 177.744 176.600 -0.232 0.000 1.113 115 E CA 0.124 56.393 56.400 -0.217 0.000 0.878 115 E CB 0.867 30.323 29.700 -0.406 0.000 1.070 115 E HN 0.931 nan 8.360 nan 0.000 0.399 116 E N 2.914 122.973 120.200 -0.235 0.000 2.118 116 E HA -0.212 4.138 4.350 0.001 0.000 0.195 116 E C -0.063 176.398 176.600 -0.231 0.000 0.992 116 E CA 0.948 57.192 56.400 -0.260 0.000 0.804 116 E CB 0.111 29.633 29.700 -0.298 0.000 0.741 116 E HN 0.252 nan 8.360 nan 0.000 0.458 117 D N 1.198 121.467 120.400 -0.218 0.000 2.344 117 D HA 0.014 4.654 4.640 0.001 0.000 0.242 117 D C 1.092 177.297 176.300 -0.158 0.000 1.159 117 D CA 0.338 54.233 54.000 -0.175 0.000 0.859 117 D CB 0.077 40.788 40.800 -0.148 0.000 0.925 117 D HN 0.468 nan 8.370 nan 0.000 0.510 118 R N -0.316 120.071 120.500 -0.187 0.000 2.468 118 R HA 0.165 4.505 4.340 0.001 0.000 0.352 118 R C -0.148 176.068 176.300 -0.139 0.000 0.858 118 R CA -0.277 55.718 56.100 -0.175 0.000 1.108 118 R CB -0.445 29.697 30.300 -0.264 0.000 1.741 118 R HN 0.053 nan 8.270 nan 0.000 0.504 119 I N -1.945 118.547 120.570 -0.130 0.000 2.802 119 I HA 0.593 4.763 4.170 0.001 0.000 0.298 119 I C -1.751 174.315 176.117 -0.084 0.000 1.176 119 I CA -1.055 60.200 61.300 -0.075 0.000 1.025 119 I CB 2.354 40.327 38.000 -0.044 0.000 1.243 119 I HN -0.085 nan 8.210 nan 0.000 0.424 120 N N 3.614 122.288 118.700 -0.043 0.000 2.346 120 N HA 0.805 5.546 4.740 0.001 0.000 0.289 120 N C -0.912 174.597 175.510 -0.002 0.000 1.027 120 N CA -0.445 52.576 53.050 -0.048 0.000 0.864 120 N CB 2.336 40.798 38.487 -0.041 0.000 1.370 120 N HN 1.006 nan 8.380 nan 0.000 0.481 121 A N 1.710 124.531 122.820 0.001 0.000 2.468 121 A HA 0.702 5.022 4.320 0.001 0.000 0.277 121 A C 0.067 177.662 177.584 0.018 0.000 1.203 121 A CA -0.621 51.462 52.037 0.077 0.000 0.932 121 A CB 0.517 19.691 19.000 0.291 0.000 1.438 121 A HN 0.567 nan 8.150 nan 0.000 0.468 122 L N 0.227 121.448 121.223 -0.004 0.000 2.483 122 L HA 0.112 4.452 4.340 0.001 0.000 0.275 122 L C -1.427 175.434 176.870 -0.015 0.000 1.220 122 L CA -1.165 53.639 54.840 -0.060 0.000 0.833 122 L CB 0.188 42.169 42.059 -0.131 0.000 1.102 122 L HN 0.518 nan 8.230 nan 0.000 0.490 123 P HA -0.204 nan 4.420 nan 0.000 0.219 123 P C -1.469 175.827 177.300 -0.005 0.000 1.158 123 P CA 1.800 64.886 63.100 -0.024 0.000 0.895 123 P CB -0.682 31.000 31.700 -0.030 0.000 0.792 124 P HA -0.178 nan 4.420 nan 0.000 0.214 124 P C 1.523 178.876 177.300 0.089 0.000 1.163 124 P CA 1.175 64.282 63.100 0.011 0.000 0.883 124 P CB -0.466 31.214 31.700 -0.033 0.000 0.788 125 F N 0.475 120.364 119.950 -0.102 0.000 2.293 125 F HA -0.037 4.490 4.527 0.001 0.000 0.297 125 F C 2.112 177.874 175.800 -0.063 0.000 1.089 125 F CA 0.894 58.838 58.000 -0.093 0.000 1.377 125 F CB -0.756 38.178 39.000 -0.110 0.000 1.051 125 F HN -0.168 nan 8.300 nan 0.000 0.511 126 E N 0.638 120.823 120.200 -0.025 0.000 2.160 126 E HA -0.160 4.191 4.350 0.001 0.000 0.195 126 E C 2.191 178.723 176.600 -0.113 0.000 0.991 126 E CA 1.365 57.690 56.400 -0.124 0.000 0.810 126 E CB -0.514 29.144 29.700 -0.069 0.000 0.742 126 E HN 0.337 nan 8.360 nan 0.000 0.466 127 A N 0.301 123.091 122.820 -0.050 0.000 1.902 127 A HA -0.117 4.203 4.320 0.001 0.000 0.217 127 A C 2.288 179.860 177.584 -0.020 0.000 1.181 127 A CA 1.440 53.461 52.037 -0.028 0.000 0.623 127 A CB -0.656 18.344 19.000 -0.001 0.000 0.818 127 A HN 0.331 nan 8.150 nan 0.000 0.443 128 L N -0.634 120.586 121.223 -0.006 0.000 2.141 128 L HA -0.117 4.223 4.340 0.001 0.000 0.209 128 L C 2.409 179.258 176.870 -0.035 0.000 1.094 128 L CA 0.939 55.810 54.840 0.053 0.000 0.763 128 L CB -0.626 41.518 42.059 0.142 0.000 0.908 128 L HN 0.351 nan 8.230 nan 0.000 0.437 129 I N 0.118 120.547 120.570 -0.236 0.000 2.252 129 I HA -0.247 3.924 4.170 0.001 0.000 0.245 129 I C 2.649 178.651 176.117 -0.191 0.000 1.102 129 I CA 1.072 62.192 61.300 -0.299 0.000 1.385 129 I CB -0.232 37.511 38.000 -0.429 0.000 1.064 129 I HN 0.262 nan 8.210 nan 0.000 0.414 130 E N 1.738 121.855 120.200 -0.139 0.000 2.118 130 E HA -0.232 4.118 4.350 0.001 0.000 0.195 130 E C 2.185 178.744 176.600 -0.068 0.000 0.992 130 E CA 1.623 57.964 56.400 -0.098 0.000 0.804 130 E CB -0.083 29.576 29.700 -0.068 0.000 0.741 130 E HN 0.319 nan 8.360 nan 0.000 0.458 131 R N 0.106 120.591 120.500 -0.025 0.000 2.066 131 R HA -0.049 4.291 4.340 0.001 0.000 0.232 131 R C 2.519 178.782 176.300 -0.060 0.000 1.131 131 R CA 1.704 57.820 56.100 0.027 0.000 0.955 131 R CB -0.281 30.104 30.300 0.141 0.000 0.851 131 R HN 0.113 nan 8.270 nan 0.000 0.432 132 K N 0.464 120.767 120.400 -0.160 0.000 2.074 132 K HA -0.168 4.152 4.320 0.001 0.000 0.209 132 K C 2.171 178.575 176.600 -0.327 0.000 1.048 132 K CA 1.516 57.599 56.287 -0.340 0.000 0.926 132 K CB -0.124 32.145 32.500 -0.384 0.000 0.713 132 K HN 0.137 nan 8.250 nan 0.000 0.444 133 R N 0.228 120.578 120.500 -0.251 0.000 2.115 133 R HA -0.003 4.337 4.340 0.001 0.000 0.230 133 R C 2.317 178.523 176.300 -0.158 0.000 1.111 133 R CA 1.243 57.202 56.100 -0.236 0.000 0.976 133 R CB -0.178 30.014 30.300 -0.181 0.000 0.870 133 R HN 0.202 nan 8.270 nan 0.000 0.445 134 M N 0.185 119.738 119.600 -0.078 0.000 2.086 134 M HA -0.188 4.293 4.480 0.001 0.000 0.261 134 M C 2.070 178.405 176.300 0.058 0.000 1.067 134 M CA 1.526 56.849 55.300 0.037 0.000 1.116 134 M CB -0.204 32.472 32.600 0.127 0.000 1.348 134 M HN 0.090 nan 8.290 nan 0.000 0.407 135 I N 0.156 120.685 120.570 -0.069 0.000 2.127 135 I HA -0.312 3.858 4.170 0.001 0.000 0.241 135 I C 2.414 178.385 176.117 -0.243 0.000 1.075 135 I CA 1.792 62.927 61.300 -0.276 0.000 1.334 135 I CB -1.244 36.536 38.000 -0.366 0.000 1.040 135 I HN 0.370 nan 8.210 nan 0.000 0.405 136 R N 0.216 120.524 120.500 -0.320 0.000 2.094 136 R HA -0.167 4.174 4.340 0.001 0.000 0.239 136 R C 2.395 178.597 176.300 -0.162 0.000 1.137 136 R CA 1.178 57.058 56.100 -0.367 0.000 0.943 136 R CB -0.334 29.592 30.300 -0.625 0.000 0.850 136 R HN 0.345 nan 8.270 nan 0.000 0.433 137 R N 0.475 120.905 120.500 -0.115 0.000 2.091 137 R HA -0.087 4.253 4.340 0.001 0.000 0.238 137 R C 2.221 178.522 176.300 0.002 0.000 1.136 137 R CA 1.592 57.667 56.100 -0.042 0.000 0.959 137 R CB -0.949 29.338 30.300 -0.022 0.000 0.856 137 R HN 0.284 nan 8.270 nan 0.000 0.437 138 A N 1.179 124.016 122.820 0.028 0.000 1.933 138 A HA -0.104 4.216 4.320 0.001 0.000 0.218 138 A C 2.358 179.963 177.584 0.034 0.000 1.175 138 A CA 1.164 53.245 52.037 0.074 0.000 0.628 138 A CB -0.474 18.621 19.000 0.159 0.000 0.814 138 A HN 0.200 nan 8.150 nan 0.000 0.444 139 I N -0.545 120.029 120.570 0.007 0.000 2.142 139 I HA -0.262 3.908 4.170 0.001 0.000 0.240 139 I C 2.477 178.645 176.117 0.084 0.000 1.078 139 I CA 1.803 63.143 61.300 0.067 0.000 1.343 139 I CB -0.473 37.581 38.000 0.090 0.000 1.046 139 I HN 0.413 nan 8.210 nan 0.000 0.405 140 E N 0.433 120.655 120.200 0.036 0.000 2.107 140 E HA -0.241 4.109 4.350 0.001 0.000 0.191 140 E C 2.033 178.675 176.600 0.070 0.000 0.982 140 E CA 0.846 57.293 56.400 0.078 0.000 0.809 140 E CB -0.101 29.622 29.700 0.039 0.000 0.756 140 E HN 0.428 nan 8.360 nan 0.000 0.459 141 E N 0.633 120.862 120.200 0.048 0.000 2.118 141 E HA -0.181 4.170 4.350 0.001 0.000 0.195 141 E C 1.599 178.227 176.600 0.047 0.000 0.992 141 E CA 1.099 57.525 56.400 0.043 0.000 0.804 141 E CB -0.015 29.709 29.700 0.041 0.000 0.741 141 E HN 0.234 nan 8.360 nan 0.000 0.458 142 A N 0.261 123.113 122.820 0.054 0.000 2.275 142 A HA 0.068 4.388 4.320 0.001 0.000 0.212 142 A C 0.337 177.954 177.584 0.055 0.000 1.201 142 A CA 0.495 52.560 52.037 0.048 0.000 0.843 142 A CB -0.368 18.657 19.000 0.042 0.000 0.873 142 A HN 0.512 nan 8.150 nan 0.000 0.492 143 N N -0.670 118.075 118.700 0.075 0.000 2.725 143 N HA -0.130 4.611 4.740 0.001 0.000 0.249 143 N C -0.550 175.015 175.510 0.092 0.000 1.103 143 N CA 0.517 53.617 53.050 0.083 0.000 0.707 143 N CB -1.079 37.438 38.487 0.050 0.000 1.043 143 N HN 0.379 nan 8.380 nan 0.000 0.553 144 I N 1.460 122.108 120.570 0.130 0.000 2.471 144 I HA 0.142 4.312 4.170 0.001 0.000 0.286 144 I C -1.484 174.749 176.117 0.194 0.000 1.079 144 I CA -2.120 59.263 61.300 0.139 0.000 1.398 144 I CB -0.100 37.992 38.000 0.154 0.000 1.403 144 I HN -0.027 nan 8.210 nan 0.000 0.530 145 P HA 0.118 nan 4.420 nan 0.000 0.267 145 P C -1.277 176.040 177.300 0.029 0.000 1.209 145 P CA 0.418 63.501 63.100 -0.029 0.000 0.763 145 P CB 0.358 32.034 31.700 -0.040 0.000 0.816 146 Y N -0.004 120.250 120.300 -0.076 0.000 2.818 146 Y HA 0.855 5.405 4.550 0.001 0.000 0.322 146 Y C -1.017 174.729 175.900 -0.257 0.000 1.323 146 Y CA -1.248 56.765 58.100 -0.146 0.000 1.090 146 Y CB 0.626 38.952 38.460 -0.223 0.000 1.328 146 Y HN 0.247 nan 8.280 nan 0.000 0.482 147 T N 0.990 115.533 114.554 -0.018 0.000 3.295 147 T HA 0.325 4.675 4.350 0.001 0.000 0.331 147 T C -1.901 172.815 174.700 0.026 0.000 1.142 147 T CA -0.669 61.390 62.100 -0.068 0.000 1.078 147 T CB 0.319 69.172 68.868 -0.025 0.000 1.150 147 T HN 0.615 nan 8.240 nan 0.000 0.465 148 Y N 1.894 122.227 120.300 0.056 0.000 2.385 148 Y HA 0.512 5.062 4.550 0.001 0.000 0.341 148 Y C 0.241 176.038 175.900 -0.172 0.000 0.965 148 Y CA -1.138 56.881 58.100 -0.135 0.000 1.180 148 Y CB 1.079 39.457 38.460 -0.137 0.000 1.139 148 Y HN 0.276 nan 8.280 nan 0.000 0.502 149 V N 3.391 123.213 119.914 -0.154 0.000 2.350 149 V HA 0.144 4.264 4.120 0.001 0.000 0.276 149 V C 0.020 175.934 176.094 -0.301 0.000 1.028 149 V CA -0.429 61.722 62.300 -0.248 0.000 0.860 149 V CB 1.449 33.136 31.823 -0.226 0.000 0.990 149 V HN 0.742 nan 8.190 nan 0.000 0.453 150 S N 4.058 119.620 115.700 -0.229 0.000 2.474 150 S HA 0.553 5.023 4.470 0.001 0.000 0.320 150 S C 0.905 175.398 174.600 -0.179 0.000 1.067 150 S CA 0.046 58.165 58.200 -0.134 0.000 1.127 150 S CB 1.022 64.196 63.200 -0.045 0.000 0.971 150 S HN 0.920 nan 8.310 nan 0.000 0.472 151 A N 4.925 127.707 122.820 -0.063 0.000 2.238 151 A HA 0.267 4.587 4.320 0.001 0.000 0.210 151 A C 1.053 178.803 177.584 0.277 0.000 1.179 151 A CA -0.045 52.045 52.037 0.087 0.000 0.827 151 A CB -0.460 18.820 19.000 0.468 0.000 0.856 151 A HN 0.864 nan 8.150 nan 0.000 0.488 152 N N -1.517 117.291 118.700 0.181 0.000 1.870 152 N HA -0.173 4.568 4.740 0.001 0.000 0.135 152 N C -0.125 175.499 175.510 0.190 0.000 0.856 152 N CA 1.359 54.506 53.050 0.162 0.000 0.877 152 N CB -1.388 37.201 38.487 0.170 0.000 0.915 152 N HN 0.414 nan 8.380 nan 0.000 0.658 153 C N 1.796 121.207 119.300 0.184 0.000 2.585 153 C HA 0.315 4.775 4.460 0.001 0.000 0.406 153 C C 0.657 175.994 174.990 0.578 0.000 1.312 153 C CA -0.518 58.631 59.018 0.218 0.000 1.924 153 C CB -1.499 26.265 27.740 0.040 0.000 2.578 153 C HN 0.288 nan 8.230 nan 0.000 0.580 154 F N 2.656 122.883 119.950 0.461 0.000 2.519 154 F HA 0.227 4.755 4.527 0.001 0.000 0.375 154 F C 1.327 177.482 175.800 0.592 0.000 1.084 154 F CA -0.423 57.864 58.000 0.478 0.000 1.147 154 F CB -0.619 38.656 39.000 0.458 0.000 1.088 154 F HN 0.841 nan 8.300 nan 0.000 0.555 155 A N 3.111 126.327 122.820 0.660 0.000 1.851 155 A HA -0.183 4.137 4.320 0.001 0.000 0.216 155 A C 2.380 180.296 177.584 0.553 0.000 1.195 155 A CA 2.141 54.510 52.037 0.553 0.000 0.622 155 A CB -0.852 18.420 19.000 0.453 0.000 0.831 155 A HN 0.648 nan 8.150 nan 0.000 0.444 156 S N -1.831 114.257 115.700 0.646 0.000 2.370 156 S HA -0.202 4.269 4.470 0.001 0.000 0.226 156 S C 1.780 176.756 174.600 0.626 0.000 1.033 156 S CA 1.574 60.232 58.200 0.764 0.000 1.011 156 S CB -0.629 62.976 63.200 0.675 0.000 0.852 156 S HN 0.623 nan 8.310 nan 0.000 0.457 157 Y N 0.772 121.357 120.300 0.475 0.000 2.081 157 Y HA -0.239 4.311 4.550 0.001 0.000 0.280 157 Y C 1.818 177.740 175.900 0.037 0.000 1.163 157 Y CA 1.804 60.037 58.100 0.222 0.000 1.135 157 Y CB -0.300 38.276 38.460 0.194 0.000 0.970 157 Y HN 0.230 nan 8.280 nan 0.000 0.498 158 F N -0.801 119.498 119.950 0.583 0.000 2.512 158 F HA -0.058 4.469 4.527 0.001 0.000 0.296 158 F C 2.025 177.936 175.800 0.185 0.000 1.110 158 F CA 0.635 58.886 58.000 0.417 0.000 1.446 158 F CB -0.169 39.058 39.000 0.377 0.000 1.092 158 F HN 0.049 nan 8.300 nan 0.000 0.554 159 I N -0.175 120.495 120.570 0.166 0.000 2.252 159 I HA -0.287 3.883 4.170 0.001 0.000 0.245 159 I C 2.172 178.147 176.117 -0.238 0.000 1.102 159 I CA 0.951 62.096 61.300 -0.257 0.000 1.385 159 I CB -0.376 37.105 38.000 -0.865 0.000 1.064 159 I HN 0.111 nan 8.210 nan 0.000 0.414 160 N N 0.252 118.957 118.700 0.008 0.000 2.120 160 N HA -0.246 4.494 4.740 0.001 0.000 0.188 160 N C 1.871 177.436 175.510 0.092 0.000 1.024 160 N CA 1.529 54.682 53.050 0.171 0.000 0.852 160 N CB -0.399 38.279 38.487 0.318 0.000 1.003 160 N HN 0.331 nan 8.380 nan 0.000 0.424 161 Y N 1.571 121.858 120.300 -0.022 0.000 2.145 161 Y HA -0.050 4.500 4.550 0.001 0.000 0.286 161 Y C 2.259 178.156 175.900 -0.004 0.000 1.145 161 Y CA 1.394 59.485 58.100 -0.016 0.000 1.148 161 Y CB -0.288 38.154 38.460 -0.029 0.000 0.981 161 Y HN -0.027 nan 8.280 nan 0.000 0.507 162 L N -1.012 120.241 121.223 0.050 0.000 2.162 162 L HA -0.099 4.241 4.340 0.001 0.000 0.205 162 L C 1.869 178.590 176.870 -0.249 0.000 1.086 162 L CA 0.769 55.555 54.840 -0.089 0.000 0.778 162 L CB -0.283 41.733 42.059 -0.072 0.000 0.928 162 L HN 0.217 nan 8.230 nan 0.000 0.446 163 L N -1.289 119.740 121.223 -0.323 0.000 2.556 163 L HA 0.165 4.505 4.340 0.001 0.000 0.226 163 L C 0.403 177.006 176.870 -0.443 0.000 1.089 163 L CA -0.293 54.267 54.840 -0.467 0.000 0.864 163 L CB 0.074 41.666 42.059 -0.779 0.000 1.067 163 L HN 0.163 nan 8.230 nan 0.000 0.477 164 R N -0.431 119.814 120.500 -0.425 0.000 3.301 164 R HA -0.161 4.179 4.340 0.001 0.000 0.249 164 R C -1.647 174.288 176.300 -0.607 0.000 0.964 164 R CA 0.534 56.229 56.100 -0.675 0.000 0.653 164 R CB -1.892 28.046 30.300 -0.603 0.000 1.043 164 R HN 0.322 nan 8.270 nan 0.000 0.454 165 P HA -0.190 nan 4.420 nan 0.000 0.224 165 P C 0.575 177.940 177.300 0.108 0.000 1.142 165 P CA 1.401 64.528 63.100 0.046 0.000 0.778 165 P CB -0.253 31.546 31.700 0.164 0.000 0.764 166 Y N -1.600 118.775 120.300 0.126 0.000 2.811 166 Y HA 0.633 5.184 4.550 0.001 0.000 0.330 166 Y C -0.209 175.738 175.900 0.078 0.000 1.081 166 Y CA -1.537 56.626 58.100 0.105 0.000 1.408 166 Y CB -0.520 37.985 38.460 0.076 0.000 1.235 166 Y HN -0.217 nan 8.280 nan 0.000 0.529 167 D N 2.154 122.479 120.400 -0.124 0.000 2.354 167 D HA 0.107 4.748 4.640 0.001 0.000 0.230 167 D C -2.813 173.492 176.300 0.007 0.000 1.361 167 D CA -1.312 52.642 54.000 -0.076 0.000 0.992 167 D CB 2.222 42.884 40.800 -0.231 0.000 1.409 167 D HN 0.045 nan 8.370 nan 0.000 0.573 168 P HA -0.020 nan 4.420 nan 0.000 0.285 168 P C 0.223 177.601 177.300 0.129 0.000 1.521 168 P CA -0.035 63.139 63.100 0.123 0.000 0.792 168 P CB -0.580 31.176 31.700 0.094 0.000 1.613 169 K N -0.434 120.024 120.400 0.096 0.000 2.380 169 K HA 0.068 4.388 4.320 0.001 0.000 0.267 169 K C 0.136 176.866 176.600 0.217 0.000 0.990 169 K CA -0.167 56.172 56.287 0.086 0.000 0.946 169 K CB 0.834 33.333 32.500 -0.003 0.000 0.937 169 K HN -0.151 nan 8.250 nan 0.000 0.491 170 D N 1.171 121.673 120.400 0.169 0.000 2.354 170 D HA 0.008 4.648 4.640 0.001 0.000 0.209 170 D C -0.368 176.098 176.300 0.276 0.000 1.015 170 D CA 0.768 54.904 54.000 0.226 0.000 0.867 170 D CB 0.408 41.261 40.800 0.087 0.000 0.933 170 D HN 0.551 nan 8.370 nan 0.000 0.520 171 E N 0.050 120.333 120.200 0.138 0.000 2.235 171 E HA 0.614 4.965 4.350 0.001 0.000 0.265 171 E C -0.296 176.256 176.600 -0.081 0.000 0.940 171 E CA -0.485 55.943 56.400 0.047 0.000 0.819 171 E CB 2.571 32.264 29.700 -0.013 0.000 1.206 171 E HN -0.087 nan 8.360 nan 0.000 0.409 172 I N 0.925 121.406 120.570 -0.148 0.000 2.656 172 I HA 0.232 4.403 4.170 0.001 0.000 0.292 172 I C -0.792 175.155 176.117 -0.284 0.000 1.144 172 I CA -0.751 60.384 61.300 -0.274 0.000 1.038 172 I CB 2.486 40.269 38.000 -0.362 0.000 1.244 172 I HN 0.391 nan 8.210 nan 0.000 0.420 173 T N 5.240 119.594 114.554 -0.333 0.000 2.780 173 T HA 0.385 4.736 4.350 0.001 0.000 0.294 173 T C -0.179 174.160 174.700 -0.603 0.000 0.949 173 T CA -0.276 61.553 62.100 -0.452 0.000 1.074 173 T CB 1.064 69.653 68.868 -0.465 0.000 0.910 173 T HN 0.182 nan 8.240 nan 0.000 0.501 174 V N 4.568 124.104 119.914 -0.629 0.000 2.417 174 V HA 0.352 4.472 4.120 0.001 0.000 0.291 174 V C -0.935 174.870 176.094 -0.482 0.000 1.024 174 V CA -1.038 60.951 62.300 -0.519 0.000 0.861 174 V CB 0.916 32.423 31.823 -0.526 0.000 0.985 174 V HN 0.770 nan 8.190 nan 0.000 0.436 175 Y N 3.450 123.749 120.300 -0.001 0.000 2.350 175 Y HA 0.606 5.157 4.550 0.001 0.000 0.340 175 Y C 1.149 177.110 175.900 0.102 0.000 1.006 175 Y CA 0.930 59.074 58.100 0.073 0.000 1.166 175 Y CB 0.957 39.489 38.460 0.120 0.000 1.168 175 Y HN 1.030 nan 8.280 nan 0.000 0.502 176 G N 1.696 110.615 108.800 0.197 0.000 2.562 176 G HA2 -0.372 3.588 3.960 0.001 0.000 0.250 176 G HA3 -0.372 3.588 3.960 0.001 0.000 0.250 176 G C 1.074 176.060 174.900 0.143 0.000 1.269 176 G CA 0.239 45.415 45.100 0.127 0.000 0.919 176 G HN 0.978 nan 8.290 nan 0.000 0.574 177 T N -1.850 112.746 114.554 0.071 0.000 2.985 177 T HA 0.374 4.724 4.350 0.001 0.000 0.266 177 T C 2.692 177.474 174.700 0.137 0.000 1.076 177 T CA 2.116 64.227 62.100 0.017 0.000 1.135 177 T CB -0.250 68.606 68.868 -0.019 0.000 0.890 177 T HN 2.846 nan 8.240 nan 0.000 0.480 178 G N 0.981 109.877 108.800 0.160 0.000 2.159 178 G HA2 -0.234 3.727 3.960 0.001 0.000 0.256 178 G HA3 -0.234 3.727 3.960 0.001 0.000 0.256 178 G C 0.733 175.720 174.900 0.144 0.000 0.977 178 G CA 0.386 45.586 45.100 0.168 0.000 0.652 178 G HN 0.528 nan 8.290 nan 0.000 0.531 179 E N 0.037 120.302 120.200 0.108 0.000 2.442 179 E HA 0.303 4.653 4.350 0.001 0.000 0.195 179 E C 1.717 178.372 176.600 0.091 0.000 1.030 179 E CA 0.715 57.163 56.400 0.079 0.000 0.869 179 E CB 0.144 29.869 29.700 0.043 0.000 0.857 179 E HN 0.918 nan 8.360 nan 0.000 0.505 180 A N 1.873 124.769 122.820 0.127 0.000 2.488 180 A HA 0.106 4.427 4.320 0.001 0.000 0.249 180 A C 0.255 177.973 177.584 0.224 0.000 1.083 180 A CA 0.098 52.220 52.037 0.141 0.000 0.768 180 A CB 0.208 19.289 19.000 0.134 0.000 1.017 180 A HN -0.080 nan 8.150 nan 0.000 0.496 181 K N 0.726 121.208 120.400 0.137 0.000 2.144 181 K HA 0.611 4.931 4.320 0.001 0.000 0.270 181 K C -0.780 175.939 176.600 0.199 0.000 1.005 181 K CA 0.040 56.380 56.287 0.088 0.000 0.932 181 K CB 0.959 33.442 32.500 -0.028 0.000 1.021 181 K HN 0.691 nan 8.250 nan 0.000 0.462 182 F N -1.489 118.464 119.950 0.005 0.000 2.686 182 F HA 0.688 5.216 4.527 0.001 0.000 0.311 182 F C -1.590 174.207 175.800 -0.006 0.000 1.128 182 F CA -1.408 56.584 58.000 -0.014 0.000 0.946 182 F CB 1.069 40.075 39.000 0.010 0.000 1.336 182 F HN 0.415 nan 8.300 nan 0.000 0.457 183 A N 3.249 126.143 122.820 0.123 0.000 2.330 183 A HA 0.862 5.183 4.320 0.001 0.000 0.327 183 A C -0.763 176.939 177.584 0.198 0.000 1.155 183 A CA -0.732 51.326 52.037 0.035 0.000 0.803 183 A CB 1.213 20.223 19.000 0.017 0.000 1.208 183 A HN 1.082 nan 8.150 nan 0.000 0.477 184 M N 2.116 121.816 119.600 0.168 0.000 2.327 184 M HA 0.615 5.095 4.480 0.001 0.000 0.298 184 M C -1.791 174.653 176.300 0.240 0.000 1.065 184 M CA -0.641 54.835 55.300 0.293 0.000 0.916 184 M CB 2.047 34.891 32.600 0.407 0.000 1.630 184 M HN 0.465 nan 8.290 nan 0.000 0.442 185 N N 2.121 121.013 118.700 0.319 0.000 2.269 185 N HA 0.328 5.068 4.740 0.001 0.000 0.304 185 N C -1.713 174.046 175.510 0.415 0.000 1.072 185 N CA -0.467 52.773 53.050 0.317 0.000 0.802 185 N CB 1.776 40.414 38.487 0.251 0.000 1.348 185 N HN 0.713 nan 8.380 nan 0.000 0.484 186 Y N 1.834 122.275 120.300 0.236 0.000 2.717 186 Y HA -0.092 4.459 4.550 0.001 0.000 0.330 186 Y C 1.457 177.367 175.900 0.018 0.000 1.217 186 Y CA 0.330 58.520 58.100 0.150 0.000 1.506 186 Y CB 0.509 39.045 38.460 0.128 0.000 1.268 186 Y HN 0.574 nan 8.280 nan 0.000 0.561 187 E N 2.534 122.548 120.200 -0.310 0.000 2.118 187 E HA -0.265 4.085 4.350 0.001 0.000 0.195 187 E C 1.774 177.791 176.600 -0.972 0.000 0.992 187 E CA 1.945 57.911 56.400 -0.723 0.000 0.804 187 E CB 0.021 29.180 29.700 -0.901 0.000 0.741 187 E HN 0.740 nan 8.360 nan 0.000 0.458 188 Q N 0.317 119.419 119.800 -1.163 0.000 2.124 188 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 188 Q C 1.477 177.301 176.000 -0.292 0.000 0.977 188 Q CA 1.457 56.823 55.803 -0.728 0.000 0.850 188 Q CB 0.024 28.382 28.738 -0.633 0.000 0.901 188 Q HN 0.296 nan 8.270 nan 0.000 0.429 189 D N -0.303 120.009 120.400 -0.147 0.000 2.149 189 D HA -0.058 4.582 4.640 0.001 0.000 0.201 189 D C 1.786 178.104 176.300 0.029 0.000 0.972 189 D CA 0.682 54.667 54.000 -0.024 0.000 0.835 189 D CB -0.020 40.779 40.800 -0.001 0.000 0.966 189 D HN 0.268 nan 8.370 nan 0.000 0.476 190 I N 1.268 121.886 120.570 0.079 0.000 2.264 190 I HA -0.186 3.984 4.170 0.001 0.000 0.248 190 I C 2.498 178.711 176.117 0.160 0.000 1.111 190 I CA 1.332 62.776 61.300 0.240 0.000 1.382 190 I CB -0.352 37.755 38.000 0.179 0.000 1.060 190 I HN 0.017 nan 8.210 nan 0.000 0.418 191 G N 0.832 109.621 108.800 -0.020 0.000 2.414 191 G HA2 -0.240 3.721 3.960 0.001 0.000 0.215 191 G HA3 -0.240 3.721 3.960 0.001 0.000 0.215 191 G C 1.625 176.527 174.900 0.003 0.000 1.188 191 G CA 0.456 45.545 45.100 -0.019 0.000 0.783 191 G HN 0.237 nan 8.290 nan 0.000 0.537 192 L N -0.614 120.587 121.223 -0.036 0.000 2.012 192 L HA -0.003 4.337 4.340 0.001 0.000 0.210 192 L C 2.640 179.430 176.870 -0.135 0.000 1.073 192 L CA 1.655 56.432 54.840 -0.105 0.000 0.748 192 L CB -0.583 41.375 42.059 -0.170 0.000 0.891 192 L HN 0.310 nan 8.230 nan 0.000 0.431 193 Y N -0.503 119.691 120.300 -0.177 0.000 2.224 193 Y HA -0.231 4.319 4.550 0.001 0.000 0.289 193 Y C 2.537 178.499 175.900 0.104 0.000 1.146 193 Y CA 1.944 59.960 58.100 -0.141 0.000 1.182 193 Y CB -0.678 37.538 38.460 -0.406 0.000 0.983 193 Y HN 0.199 nan 8.280 nan 0.000 0.524 194 T N 0.275 115.048 114.554 0.365 0.000 2.788 194 T HA -0.157 4.193 4.350 0.001 0.000 0.268 194 T C 1.848 176.681 174.700 0.221 0.000 1.044 194 T CA 1.268 63.624 62.100 0.427 0.000 1.139 194 T CB -0.206 68.903 68.868 0.402 0.000 0.867 194 T HN 0.149 nan 8.240 nan 0.000 0.454 195 I N 1.038 121.661 120.570 0.089 0.000 2.286 195 I HA -0.057 4.113 4.170 0.001 0.000 0.245 195 I C 2.346 178.453 176.117 -0.018 0.000 1.104 195 I CA 1.187 62.487 61.300 -0.001 0.000 1.397 195 I CB -0.806 37.169 38.000 -0.042 0.000 1.072 195 I HN 0.170 nan 8.210 nan 0.000 0.417 196 K N 0.915 121.275 120.400 -0.066 0.000 1.991 196 K HA -0.136 4.184 4.320 0.001 0.000 0.212 196 K C 2.124 178.763 176.600 0.066 0.000 1.049 196 K CA 1.761 57.956 56.287 -0.154 0.000 0.932 196 K CB -1.024 31.136 32.500 -0.567 0.000 0.717 196 K HN 0.401 nan 8.250 nan 0.000 0.441 197 V N -0.734 119.304 119.914 0.208 0.000 2.626 197 V HA -0.024 4.096 4.120 0.001 0.000 0.252 197 V C 2.204 178.389 176.094 0.152 0.000 1.067 197 V CA 1.760 64.215 62.300 0.257 0.000 1.081 197 V CB -1.032 30.994 31.823 0.338 0.000 0.686 197 V HN 0.170 nan 8.190 nan 0.000 0.468 198 A N 1.287 124.177 122.820 0.118 0.000 2.178 198 A HA -0.052 4.268 4.320 0.001 0.000 0.218 198 A C 2.134 179.738 177.584 0.033 0.000 1.157 198 A CA 2.055 54.133 52.037 0.068 0.000 0.689 198 A CB -0.853 18.178 19.000 0.051 0.000 0.787 198 A HN 0.888 nan 8.150 nan 0.000 0.465 199 T N -4.001 110.580 114.554 0.045 0.000 3.043 199 T HA 0.169 4.519 4.350 0.001 0.000 0.272 199 T C -0.028 174.714 174.700 0.071 0.000 0.990 199 T CA -0.064 62.065 62.100 0.047 0.000 0.897 199 T CB 0.076 68.983 68.868 0.065 0.000 1.111 199 T HN 0.213 nan 8.240 nan 0.000 0.529 200 D N 2.784 123.242 120.400 0.096 0.000 2.339 200 D HA 0.262 4.903 4.640 0.001 0.000 0.241 200 D C -1.711 174.622 176.300 0.055 0.000 1.183 200 D CA -2.169 51.900 54.000 0.115 0.000 0.859 200 D CB 2.010 42.932 40.800 0.202 0.000 1.067 200 D HN -0.034 nan 8.370 nan 0.000 0.484 201 P HA -0.126 nan 4.420 nan 0.000 0.217 201 P C 1.015 178.308 177.300 -0.013 0.000 1.148 201 P CA 1.051 64.151 63.100 0.001 0.000 0.828 201 P CB 0.240 31.942 31.700 0.004 0.000 0.783 202 R N -1.001 119.500 120.500 0.002 0.000 2.285 202 R HA 0.050 4.391 4.340 0.001 0.000 0.213 202 R C 1.721 178.011 176.300 -0.017 0.000 1.068 202 R CA 1.118 57.210 56.100 -0.013 0.000 1.004 202 R CB -0.408 29.881 30.300 -0.018 0.000 0.873 202 R HN 0.181 nan 8.270 nan 0.000 0.467 203 A N 0.420 123.237 122.820 -0.006 0.000 2.431 203 A HA 0.119 4.440 4.320 0.001 0.000 0.239 203 A C 0.376 177.903 177.584 -0.096 0.000 1.230 203 A CA -0.486 51.542 52.037 -0.016 0.000 0.928 203 A CB 0.331 19.364 19.000 0.055 0.000 1.006 203 A HN 0.140 nan 8.150 nan 0.000 0.520 204 L N 1.324 122.479 121.223 -0.113 0.000 2.559 204 L HA 0.089 4.429 4.340 0.001 0.000 0.274 204 L C -0.196 176.471 176.870 -0.339 0.000 1.205 204 L CA 0.670 55.389 54.840 -0.203 0.000 0.907 204 L CB -0.958 41.014 42.059 -0.144 0.000 1.153 204 L HN 0.471 nan 8.230 nan 0.000 0.490 205 N N 3.607 121.909 118.700 -0.664 0.000 2.725 205 N HA -0.228 4.512 4.740 0.001 0.000 0.251 205 N C -0.422 174.758 175.510 -0.551 0.000 1.031 205 N CA 0.923 53.294 53.050 -1.133 0.000 0.720 205 N CB -0.745 37.321 38.487 -0.701 0.000 0.930 205 N HN 0.697 nan 8.380 nan 0.000 0.543 206 R N -1.123 119.164 120.500 -0.356 0.000 2.855 206 R HA 0.625 4.965 4.340 0.001 0.000 0.266 206 R C -0.552 175.732 176.300 -0.027 0.000 1.034 206 R CA -0.890 55.146 56.100 -0.106 0.000 0.944 206 R CB 1.707 31.961 30.300 -0.076 0.000 1.219 206 R HN -0.086 nan 8.270 nan 0.000 0.474 207 V N 2.338 122.278 119.914 0.043 0.000 2.383 207 V HA 0.262 4.382 4.120 0.001 0.000 0.275 207 V C -0.342 175.789 176.094 0.062 0.000 1.036 207 V CA -0.443 61.910 62.300 0.088 0.000 0.889 207 V CB 1.581 33.466 31.823 0.103 0.000 0.985 207 V HN 0.377 nan 8.190 nan 0.000 0.459 208 V N 7.327 127.279 119.914 0.063 0.000 2.435 208 V HA 0.530 4.650 4.120 0.001 0.000 0.290 208 V C -0.158 175.972 176.094 0.059 0.000 1.030 208 V CA -0.454 61.902 62.300 0.094 0.000 0.881 208 V CB 1.795 33.728 31.823 0.183 0.000 0.983 208 V HN 0.661 nan 8.190 nan 0.000 0.445 209 I N 4.552 125.199 120.570 0.128 0.000 2.433 209 I HA 0.402 4.572 4.170 0.001 0.000 0.292 209 I C -1.166 175.130 176.117 0.297 0.000 1.001 209 I CA -0.733 60.667 61.300 0.167 0.000 1.119 209 I CB 1.748 39.952 38.000 0.339 0.000 1.289 209 I HN 0.439 nan 8.210 nan 0.000 0.438 210 Y N 5.775 126.132 120.300 0.094 0.000 2.595 210 Y HA 0.393 4.944 4.550 0.001 0.000 0.347 210 Y C 0.496 176.296 175.900 -0.167 0.000 1.025 210 Y CA -0.921 57.118 58.100 -0.101 0.000 1.295 210 Y CB 0.161 38.574 38.460 -0.077 0.000 1.147 210 Y HN 0.453 nan 8.280 nan 0.000 0.515 211 R N 4.871 125.363 120.500 -0.013 0.000 2.638 211 R HA 0.255 4.595 4.340 0.001 0.000 0.261 211 R C -3.117 173.142 176.300 -0.069 0.000 1.515 211 R CA -1.525 54.574 56.100 -0.001 0.000 1.623 211 R CB 0.801 31.219 30.300 0.197 0.000 1.347 211 R HN 0.270 nan 8.270 nan 0.000 0.705 212 P HA 0.004 nan 4.420 nan 0.000 0.271 212 P C 0.733 177.999 177.300 -0.057 0.000 1.216 212 P CA 0.208 63.226 63.100 -0.136 0.000 0.771 212 P CB 1.584 33.167 31.700 -0.194 0.000 0.864 213 S N 1.694 117.390 115.700 -0.007 0.000 2.440 213 S HA -0.175 4.296 4.470 0.001 0.000 0.240 213 S C 1.406 175.997 174.600 -0.016 0.000 1.014 213 S CA 1.844 60.041 58.200 -0.005 0.000 0.980 213 S CB -1.719 61.490 63.200 0.014 0.000 0.775 213 S HN 0.630 nan 8.310 nan 0.000 0.499 214 T N -1.682 112.869 114.554 -0.005 0.000 3.148 214 T HA 0.265 4.616 4.350 0.001 0.000 0.253 214 T C 0.453 175.144 174.700 -0.015 0.000 1.134 214 T CA 0.174 62.274 62.100 0.001 0.000 1.051 214 T CB -0.445 68.442 68.868 0.031 0.000 0.959 214 T HN 0.430 nan 8.240 nan 0.000 0.525 215 N N 0.505 119.180 118.700 -0.042 0.000 2.365 215 N HA 0.414 5.155 4.740 0.001 0.000 0.257 215 N C -0.982 174.464 175.510 -0.107 0.000 1.287 215 N CA -0.303 52.716 53.050 -0.052 0.000 0.882 215 N CB 0.583 39.048 38.487 -0.036 0.000 1.250 215 N HN 0.454 nan 8.380 nan 0.000 0.507 216 I N 0.914 121.406 120.570 -0.130 0.000 2.354 216 I HA 0.500 4.670 4.170 0.001 0.000 0.292 216 I C -0.393 175.571 176.117 -0.256 0.000 0.989 216 I CA -0.564 60.619 61.300 -0.195 0.000 1.188 216 I CB 1.405 39.322 38.000 -0.139 0.000 1.342 216 I HN -0.032 nan 8.210 nan 0.000 0.457 217 I N 3.936 124.230 120.570 -0.459 0.000 3.176 217 I HA 0.372 4.543 4.170 0.001 0.000 0.311 217 I C -0.740 175.023 176.117 -0.590 0.000 1.373 217 I CA -0.277 60.763 61.300 -0.433 0.000 0.938 217 I CB 2.724 40.502 38.000 -0.369 0.000 1.322 217 I HN 0.662 nan 8.210 nan 0.000 0.499 218 T N -0.356 114.061 114.554 -0.229 0.000 2.949 218 T HA 0.421 4.772 4.350 0.001 0.000 0.287 218 T C 0.452 175.266 174.700 0.190 0.000 1.034 218 T CA -0.477 61.654 62.100 0.051 0.000 1.018 218 T CB 1.862 70.775 68.868 0.074 0.000 1.135 218 T HN 0.698 nan 8.240 nan 0.000 0.532 219 Q N -0.101 119.903 119.800 0.341 0.000 2.061 219 Q HA -0.050 4.291 4.340 0.001 0.000 0.204 219 Q C 2.214 178.267 176.000 0.090 0.000 0.984 219 Q CA 1.669 57.581 55.803 0.182 0.000 0.846 219 Q CB -0.570 28.197 28.738 0.048 0.000 0.902 219 Q HN 0.645 nan 8.270 nan 0.000 0.421 220 L N 0.476 121.753 121.223 0.089 0.000 2.012 220 L HA -0.233 4.108 4.340 0.001 0.000 0.210 220 L C 2.275 179.183 176.870 0.064 0.000 1.073 220 L CA 1.424 56.307 54.840 0.072 0.000 0.748 220 L CB -0.510 41.599 42.059 0.083 0.000 0.891 220 L HN 0.249 nan 8.230 nan 0.000 0.431 221 E N 0.009 120.239 120.200 0.050 0.000 2.085 221 E HA -0.267 4.084 4.350 0.001 0.000 0.194 221 E C 2.081 178.707 176.600 0.044 0.000 0.994 221 E CA 1.217 57.637 56.400 0.032 0.000 0.801 221 E CB -0.166 29.532 29.700 -0.003 0.000 0.743 221 E HN 0.239 nan 8.360 nan 0.000 0.453 222 L N 0.986 122.234 121.223 0.042 0.000 2.017 222 L HA -0.170 4.170 4.340 0.001 0.000 0.208 222 L C 1.966 178.899 176.870 0.105 0.000 1.073 222 L CA 1.594 56.466 54.840 0.053 0.000 0.745 222 L CB -0.309 41.787 42.059 0.061 0.000 0.894 222 L HN 0.151 nan 8.230 nan 0.000 0.432 223 I N -1.190 119.439 120.570 0.098 0.000 2.142 223 I HA -0.331 3.840 4.170 0.001 0.000 0.240 223 I C 2.698 178.944 176.117 0.217 0.000 1.078 223 I CA 1.611 63.005 61.300 0.156 0.000 1.343 223 I CB -0.577 37.474 38.000 0.086 0.000 1.046 223 I HN 0.410 nan 8.210 nan 0.000 0.405 224 S N 0.824 116.608 115.700 0.140 0.000 2.374 224 S HA -0.241 4.230 4.470 0.001 0.000 0.227 224 S C 2.180 176.851 174.600 0.118 0.000 1.037 224 S CA 1.606 59.874 58.200 0.113 0.000 1.024 224 S CB -0.234 63.009 63.200 0.072 0.000 0.861 224 S HN 0.332 nan 8.310 nan 0.000 0.456 225 R N -0.633 119.945 120.500 0.130 0.000 2.090 225 R HA -0.009 4.332 4.340 0.001 0.000 0.228 225 R C 2.285 178.712 176.300 0.212 0.000 1.110 225 R CA 1.329 57.507 56.100 0.131 0.000 0.973 225 R CB -0.478 29.886 30.300 0.107 0.000 0.869 225 R HN 0.703 nan 8.270 nan 0.000 0.440 226 W N 2.370 123.697 121.300 0.044 0.000 2.363 226 W HA -0.198 4.462 4.660 0.000 0.000 0.296 226 W C 1.025 177.609 176.519 0.108 0.000 1.212 226 W CA 1.270 58.656 57.345 0.068 0.000 1.260 226 W CB 0.118 29.616 29.460 0.064 0.000 1.131 226 W HN 0.157 nan 8.180 nan 0.000 0.530 227 E N 0.563 120.829 120.200 0.110 0.000 2.085 227 E HA -0.261 4.089 4.350 0.001 0.000 0.194 227 E C 1.925 178.441 176.600 -0.141 0.000 0.994 227 E CA 1.481 57.841 56.400 -0.067 0.000 0.801 227 E CB -0.199 29.515 29.700 0.024 0.000 0.743 227 E HN 0.035 nan 8.360 nan 0.000 0.453 228 K N 1.026 121.391 120.400 -0.057 0.000 2.057 228 K HA -0.066 4.255 4.320 0.001 0.000 0.206 228 K C 1.923 178.469 176.600 -0.091 0.000 1.050 228 K CA 0.891 57.143 56.287 -0.059 0.000 0.935 228 K CB -0.100 32.393 32.500 -0.011 0.000 0.715 228 K HN -0.091 nan 8.250 nan 0.000 0.439 229 K N 0.703 121.048 120.400 -0.091 0.000 2.044 229 K HA -0.099 4.222 4.320 0.001 0.000 0.210 229 K C 2.017 178.476 176.600 -0.234 0.000 1.049 229 K CA 1.705 57.924 56.287 -0.113 0.000 0.927 229 K CB -0.293 32.183 32.500 -0.039 0.000 0.713 229 K HN 0.431 nan 8.250 nan 0.000 0.443 230 I N -3.675 116.633 120.570 -0.436 0.000 3.860 230 I HA 0.263 4.433 4.170 0.001 0.000 0.319 230 I C 0.730 176.674 176.117 -0.288 0.000 1.279 230 I CA 0.466 61.508 61.300 -0.429 0.000 1.220 230 I CB 0.054 37.623 38.000 -0.719 0.000 1.027 230 I HN 0.126 nan 8.210 nan 0.000 0.428 231 G N 2.730 111.380 108.800 -0.249 0.000 2.272 231 G HA2 -0.312 3.648 3.960 0.001 0.000 0.280 231 G HA3 -0.312 3.648 3.960 0.001 0.000 0.280 231 G C -0.074 174.686 174.900 -0.234 0.000 1.067 231 G CA 0.587 45.572 45.100 -0.192 0.000 0.902 231 G HN 0.710 nan 8.290 nan 0.000 0.500 232 K N -0.312 119.890 120.400 -0.329 0.000 2.553 232 K HA 0.492 4.812 4.320 0.001 0.000 0.250 232 K C -0.518 175.735 176.600 -0.578 0.000 0.953 232 K CA -1.125 54.896 56.287 -0.443 0.000 0.800 232 K CB 1.008 33.181 32.500 -0.544 0.000 1.243 232 K HN -0.038 nan 8.250 nan 0.000 0.435 233 K N 3.569 123.701 120.400 -0.446 0.000 2.201 233 K HA 0.346 4.666 4.320 0.001 0.000 0.278 233 K C -0.543 175.808 176.600 -0.416 0.000 1.027 233 K CA -0.309 55.777 56.287 -0.335 0.000 0.909 233 K CB 0.349 32.756 32.500 -0.155 0.000 1.062 233 K HN 0.336 nan 8.250 nan 0.000 0.465 234 F N 0.986 120.922 119.950 -0.022 0.000 2.432 234 F HA 0.323 4.851 4.527 0.001 0.000 0.329 234 F C 1.045 176.828 175.800 -0.028 0.000 1.076 234 F CA -0.792 57.196 58.000 -0.020 0.000 1.018 234 F CB 1.015 40.012 39.000 -0.005 0.000 1.201 234 F HN 0.076 nan 8.300 nan 0.000 0.489 235 K N 2.825 123.334 120.400 0.182 0.000 2.248 235 K HA 0.216 4.536 4.320 0.001 0.000 0.281 235 K C -0.798 175.821 176.600 0.031 0.000 1.054 235 K CA -0.313 56.019 56.287 0.075 0.000 0.903 235 K CB 0.598 33.126 32.500 0.046 0.000 1.077 235 K HN 0.652 nan 8.250 nan 0.000 0.474 236 K N 4.891 125.286 120.400 -0.008 0.000 2.258 236 K HA 0.351 4.672 4.320 0.001 0.000 0.284 236 K C -0.036 176.460 176.600 -0.172 0.000 1.051 236 K CA -0.246 55.966 56.287 -0.125 0.000 0.923 236 K CB 0.888 33.303 32.500 -0.141 0.000 1.046 236 K HN 0.453 nan 8.250 nan 0.000 0.474 237 I N 4.047 124.459 120.570 -0.264 0.000 2.411 237 I HA 0.166 4.336 4.170 0.001 0.000 0.284 237 I C 0.010 175.940 176.117 -0.312 0.000 1.012 237 I CA -0.778 60.401 61.300 -0.201 0.000 1.119 237 I CB 0.907 38.827 38.000 -0.134 0.000 1.261 237 I HN 0.491 nan 8.210 nan 0.000 0.448 238 H N 5.231 124.243 119.070 -0.097 0.000 2.562 238 H HA 0.354 4.910 4.556 0.001 0.000 0.352 238 H C -0.506 174.766 175.328 -0.093 0.000 1.125 238 H CA -0.391 55.593 56.048 -0.107 0.000 1.379 238 H CB 2.410 32.138 29.762 -0.058 0.000 1.464 238 H HN 0.203 nan 8.280 nan 0.000 0.563 239 V N 5.706 125.628 119.914 0.012 0.000 2.313 239 V HA 0.158 4.278 4.120 0.001 0.000 0.278 239 V C -2.050 174.100 176.094 0.092 0.000 1.017 239 V CA -1.828 60.492 62.300 0.033 0.000 0.823 239 V CB 1.048 32.885 31.823 0.023 0.000 1.010 239 V HN 0.607 nan 8.190 nan 0.000 0.443 240 P HA -0.007 nan 4.420 nan 0.000 0.265 240 P C 0.982 178.340 177.300 0.096 0.000 1.187 240 P CA 0.280 63.423 63.100 0.071 0.000 0.766 240 P CB 0.884 32.614 31.700 0.051 0.000 0.820 241 E N 2.947 123.201 120.200 0.090 0.000 2.051 241 E HA -0.265 4.086 4.350 0.001 0.000 0.192 241 E C 1.511 178.197 176.600 0.145 0.000 0.991 241 E CA 1.203 57.678 56.400 0.125 0.000 0.799 241 E CB -0.055 29.699 29.700 0.090 0.000 0.748 241 E HN 0.493 nan 8.360 nan 0.000 0.449 242 E N 0.753 121.012 120.200 0.098 0.000 2.171 242 E HA -0.284 4.067 4.350 0.001 0.000 0.197 242 E C 1.825 178.465 176.600 0.068 0.000 0.997 242 E CA 1.518 57.963 56.400 0.075 0.000 0.810 242 E CB -0.444 29.286 29.700 0.050 0.000 0.738 242 E HN 0.500 nan 8.360 nan 0.000 0.467 243 E N 0.830 121.075 120.200 0.075 0.000 2.112 243 E HA -0.063 4.287 4.350 0.001 0.000 0.190 243 E C 2.340 178.988 176.600 0.080 0.000 0.979 243 E CA 0.540 56.980 56.400 0.068 0.000 0.814 243 E CB -0.022 29.718 29.700 0.067 0.000 0.762 243 E HN 0.290 nan 8.360 nan 0.000 0.460 244 I N 0.515 121.156 120.570 0.119 0.000 2.286 244 I HA -0.243 3.928 4.170 0.001 0.000 0.248 244 I C 2.282 178.449 176.117 0.083 0.000 1.115 244 I CA 0.600 61.980 61.300 0.134 0.000 1.392 244 I CB -0.085 38.044 38.000 0.215 0.000 1.065 244 I HN 0.080 nan 8.210 nan 0.000 0.418 245 V N 1.031 120.992 119.914 0.077 0.000 2.295 245 V HA -0.290 3.830 4.120 0.001 0.000 0.246 245 V C 2.731 178.816 176.094 -0.015 0.000 1.049 245 V CA 2.030 64.322 62.300 -0.014 0.000 1.024 245 V CB -0.957 30.859 31.823 -0.011 0.000 0.648 245 V HN 0.492 nan 8.190 nan 0.000 0.447 246 A N -0.266 122.561 122.820 0.011 0.000 1.902 246 A HA -0.173 4.147 4.320 0.001 0.000 0.217 246 A C 2.205 179.791 177.584 0.003 0.000 1.181 246 A CA 1.841 53.882 52.037 0.006 0.000 0.623 246 A CB -0.567 18.443 19.000 0.016 0.000 0.818 246 A HN 0.514 nan 8.150 nan 0.000 0.443 247 L N -0.020 121.211 121.223 0.013 0.000 2.046 247 L HA -0.183 4.157 4.340 0.001 0.000 0.208 247 L C 2.984 179.848 176.870 -0.009 0.000 1.077 247 L CA 1.839 56.685 54.840 0.010 0.000 0.747 247 L CB -1.002 41.073 42.059 0.028 0.000 0.896 247 L HN 0.650 nan 8.230 nan 0.000 0.432 248 T N -2.912 111.628 114.554 -0.024 0.000 2.881 248 T HA -0.187 4.164 4.350 0.001 0.000 0.270 248 T C 1.734 176.410 174.700 -0.039 0.000 1.068 248 T CA 1.121 63.194 62.100 -0.046 0.000 1.131 248 T CB -0.169 68.655 68.868 -0.073 0.000 0.871 248 T HN 0.337 nan 8.240 nan 0.000 0.479 249 K N 0.654 121.037 120.400 -0.029 0.000 2.211 249 K HA 0.125 4.445 4.320 0.001 0.000 0.201 249 K C 2.488 179.079 176.600 -0.015 0.000 1.052 249 K CA 0.934 57.207 56.287 -0.024 0.000 0.973 249 K CB 0.152 32.640 32.500 -0.021 0.000 0.766 249 K HN 0.494 nan 8.250 nan 0.000 0.466 250 E N 0.892 121.086 120.200 -0.010 0.000 2.057 250 E HA 0.046 4.397 4.350 0.001 0.000 0.190 250 E C 0.274 176.872 176.600 -0.004 0.000 0.969 250 E CA 0.028 56.426 56.400 -0.004 0.000 0.812 250 E CB 0.094 29.795 29.700 0.002 0.000 0.777 250 E HN 0.074 nan 8.360 nan 0.000 0.455 251 L N 2.829 124.049 121.223 -0.004 0.000 2.529 251 L HA 0.027 4.367 4.340 0.001 0.000 0.287 251 L C -1.976 174.888 176.870 -0.009 0.000 1.241 251 L CA -1.367 53.470 54.840 -0.004 0.000 0.857 251 L CB -0.373 41.683 42.059 -0.006 0.000 1.113 251 L HN -0.052 nan 8.230 nan 0.000 0.504 252 P HA 0.119 nan 4.420 nan 0.000 0.302 252 P C -0.984 176.311 177.300 -0.009 0.000 1.301 252 P CA -0.509 62.589 63.100 -0.004 0.000 0.745 252 P CB 0.462 32.165 31.700 0.004 0.000 1.331 253 E N 0.176 120.374 120.200 -0.003 0.000 2.195 253 E HA 0.237 4.588 4.350 0.001 0.000 0.271 253 E C -1.730 174.879 176.600 0.016 0.000 0.923 253 E CA -2.107 54.291 56.400 -0.003 0.000 0.790 253 E CB 1.148 30.848 29.700 0.000 0.000 1.155 253 E HN 0.278 nan 8.360 nan 0.000 0.402 254 P HA 0.059 nan 4.420 nan 0.000 0.249 254 P C 0.125 177.403 177.300 -0.037 0.000 1.229 254 P CA 0.261 63.373 63.100 0.021 0.000 0.788 254 P CB 0.541 32.313 31.700 0.121 0.000 1.072 255 E N 2.134 122.327 120.200 -0.011 0.000 2.136 255 E HA -0.228 4.122 4.350 0.001 0.000 0.202 255 E C 1.800 178.351 176.600 -0.083 0.000 1.019 255 E CA 1.911 58.295 56.400 -0.026 0.000 0.819 255 E CB -0.841 28.859 29.700 0.000 0.000 0.739 255 E HN 0.464 nan 8.360 nan 0.000 0.458 256 N N 0.649 119.300 118.700 -0.082 0.000 2.459 256 N HA -0.113 4.627 4.740 0.001 0.000 0.181 256 N C 1.647 177.054 175.510 -0.171 0.000 1.046 256 N CA 0.797 53.787 53.050 -0.099 0.000 0.904 256 N CB -0.326 38.123 38.487 -0.064 0.000 0.964 256 N HN 0.268 nan 8.380 nan 0.000 0.444 257 I N 1.609 122.031 120.570 -0.247 0.000 2.142 257 I HA -0.126 4.044 4.170 0.001 0.000 0.240 257 I C -0.510 175.272 176.117 -0.560 0.000 1.078 257 I CA 1.177 62.254 61.300 -0.371 0.000 1.343 257 I CB -1.387 36.347 38.000 -0.444 0.000 1.046 257 I HN 0.104 nan 8.210 nan 0.000 0.405 258 P HA -0.135 nan 4.420 nan 0.000 0.225 258 P C 1.737 178.812 177.300 -0.375 0.000 1.148 258 P CA 1.333 64.058 63.100 -0.625 0.000 0.779 258 P CB -0.113 31.291 31.700 -0.494 0.000 0.780 259 I N 0.245 120.656 120.570 -0.265 0.000 2.353 259 I HA -0.122 4.048 4.170 0.001 0.000 0.248 259 I C 2.433 178.454 176.117 -0.159 0.000 1.119 259 I CA 1.305 62.513 61.300 -0.153 0.000 1.417 259 I CB -1.717 36.233 38.000 -0.084 0.000 1.078 259 I HN -0.050 nan 8.210 nan 0.000 0.421 260 A N 0.775 123.463 122.820 -0.219 0.000 2.016 260 A HA -0.023 4.297 4.320 0.001 0.000 0.217 260 A C 2.330 179.718 177.584 -0.326 0.000 1.162 260 A CA 0.726 52.647 52.037 -0.192 0.000 0.662 260 A CB -0.430 18.492 19.000 -0.130 0.000 0.812 260 A HN 0.328 nan 8.150 nan 0.000 0.450 261 I N -0.492 119.721 120.570 -0.595 0.000 2.233 261 I HA -0.206 3.965 4.170 0.001 0.000 0.243 261 I C 2.307 178.081 176.117 -0.572 0.000 1.093 261 I CA 0.880 61.660 61.300 -0.867 0.000 1.380 261 I CB -0.330 37.135 38.000 -0.891 0.000 1.067 261 I HN 0.265 nan 8.210 nan 0.000 0.413 262 L N 0.106 121.077 121.223 -0.419 0.000 2.042 262 L HA -0.297 4.044 4.340 0.001 0.000 0.210 262 L C 2.826 179.558 176.870 -0.230 0.000 1.076 262 L CA 1.502 56.138 54.840 -0.340 0.000 0.749 262 L CB -0.915 41.001 42.059 -0.239 0.000 0.893 262 L HN 0.421 nan 8.230 nan 0.000 0.432 263 H N -0.664 118.286 119.070 -0.201 0.000 2.326 263 H HA -0.229 4.327 4.556 0.001 0.000 0.301 263 H C 2.405 177.654 175.328 -0.131 0.000 1.081 263 H CA 2.126 58.115 56.048 -0.098 0.000 1.334 263 H CB -0.190 29.535 29.762 -0.061 0.000 1.385 263 H HN 0.479 nan 8.280 nan 0.000 0.504 264 C N 0.701 120.010 119.300 0.015 0.000 2.425 264 C HA -0.036 4.425 4.460 0.001 0.000 0.277 264 C C 2.941 177.813 174.990 -0.196 0.000 1.280 264 C CA 0.581 59.594 59.018 -0.008 0.000 1.744 264 C CB -1.310 26.463 27.740 0.055 0.000 1.989 264 C HN 0.478 nan 8.230 nan 0.000 0.491 265 L N -0.401 120.537 121.223 -0.475 0.000 2.013 265 L HA 0.085 4.425 4.340 0.001 0.000 0.204 265 L C 2.265 178.741 176.870 -0.656 0.000 1.081 265 L CA 1.505 55.873 54.840 -0.787 0.000 0.751 265 L CB -0.974 40.115 42.059 -1.617 0.000 0.901 265 L HN 0.180 nan 8.230 nan 0.000 0.440 266 F N -0.776 119.007 119.950 -0.279 0.000 2.797 266 F HA 0.140 4.667 4.527 0.001 0.000 0.302 266 F C 1.946 177.693 175.800 -0.090 0.000 1.130 266 F CA 0.362 58.251 58.000 -0.185 0.000 1.387 266 F CB -0.426 38.467 39.000 -0.178 0.000 1.107 266 F HN -0.003 nan 8.300 nan 0.000 0.577 267 I N -1.168 119.363 120.570 -0.066 0.000 3.565 267 I HA 0.009 4.180 4.170 0.001 0.000 0.287 267 I C 1.740 177.751 176.117 -0.176 0.000 1.193 267 I CA 0.502 61.701 61.300 -0.167 0.000 1.402 267 I CB 0.126 37.838 38.000 -0.480 0.000 1.284 267 I HN -0.102 nan 8.210 nan 0.000 0.454 268 D N 1.090 121.384 120.400 -0.177 0.000 2.301 268 D HA 0.040 4.681 4.640 0.001 0.000 0.206 268 D C 1.334 177.622 176.300 -0.020 0.000 0.979 268 D CA 1.058 55.021 54.000 -0.061 0.000 0.874 268 D CB 0.374 41.186 40.800 0.020 0.000 0.968 268 D HN 0.256 nan 8.370 nan 0.000 0.510 269 G N 0.493 109.272 108.800 -0.035 0.000 2.333 269 G HA2 -0.203 3.758 3.960 0.001 0.000 0.296 269 G HA3 -0.203 3.758 3.960 0.001 0.000 0.296 269 G C 0.967 175.876 174.900 0.015 0.000 1.059 269 G CA 0.596 45.700 45.100 0.007 0.000 1.050 269 G HN 0.566 nan 8.290 nan 0.000 0.508 270 A N -0.236 122.590 122.820 0.010 0.000 2.248 270 A HA 0.291 4.611 4.320 0.001 0.000 0.210 270 A C 2.350 180.024 177.584 0.150 0.000 1.174 270 A CA 2.233 54.316 52.037 0.076 0.000 0.750 270 A CB -0.303 18.739 19.000 0.071 0.000 0.780 270 A HN 1.666 nan 8.150 nan 0.000 0.478 271 T N -5.073 109.535 114.554 0.089 0.000 3.086 271 T HA 0.298 4.649 4.350 0.001 0.000 0.250 271 T C 0.950 175.611 174.700 -0.066 0.000 1.074 271 T CA 0.309 62.483 62.100 0.123 0.000 0.988 271 T CB 0.094 69.017 68.868 0.090 0.000 0.988 271 T HN 0.191 nan 8.240 nan 0.000 0.530 272 M N 0.864 120.382 119.600 -0.137 0.000 2.215 272 M HA 0.269 4.749 4.480 0.001 0.000 0.391 272 M C 1.407 177.539 176.300 -0.280 0.000 0.914 272 M CA 0.269 55.388 55.300 -0.302 0.000 1.035 272 M CB 0.299 32.804 32.600 -0.159 0.000 1.944 272 M HN 0.392 nan 8.290 nan 0.000 0.656 273 S N 0.511 116.141 115.700 -0.118 0.000 2.720 273 S HA 0.091 4.562 4.470 0.001 0.000 0.222 273 S C 0.145 174.753 174.600 0.013 0.000 0.958 273 S CA -0.232 57.949 58.200 -0.033 0.000 0.943 273 S CB -1.055 62.169 63.200 0.041 0.000 0.779 273 S HN 0.473 nan 8.310 nan 0.000 0.526 274 Y N -1.634 118.604 120.300 -0.103 0.000 2.581 274 Y HA 0.805 5.355 4.550 0.001 0.000 0.345 274 Y C -1.142 174.633 175.900 -0.208 0.000 1.036 274 Y CA -1.724 56.306 58.100 -0.118 0.000 1.042 274 Y CB 0.736 39.142 38.460 -0.089 0.000 1.289 274 Y HN -0.150 nan 8.280 nan 0.000 0.471 275 D N 1.426 121.817 120.400 -0.015 0.000 2.228 275 D HA 0.290 4.930 4.640 0.001 0.000 0.247 275 D C -0.854 175.466 176.300 0.034 0.000 0.995 275 D CA -0.282 53.626 54.000 -0.153 0.000 0.903 275 D CB 1.414 42.178 40.800 -0.060 0.000 1.205 275 D HN 0.380 nan 8.370 nan 0.000 0.459 276 F N 1.294 121.326 119.950 0.136 0.000 2.578 276 F HA 0.063 4.590 4.527 0.001 0.000 0.376 276 F C 1.582 177.443 175.800 0.101 0.000 1.085 276 F CA 0.155 58.245 58.000 0.149 0.000 1.260 276 F CB 0.215 39.272 39.000 0.095 0.000 1.095 276 F HN -0.146 nan 8.300 nan 0.000 0.573 277 K N 2.583 123.165 120.400 0.304 0.000 2.107 277 K HA 0.090 4.411 4.320 0.001 0.000 0.251 277 K C 1.106 177.788 176.600 0.136 0.000 1.012 277 K CA -0.752 55.633 56.287 0.164 0.000 0.920 277 K CB 0.726 33.292 32.500 0.110 0.000 1.033 277 K HN 0.486 nan 8.250 nan 0.000 0.478 278 E N 1.294 121.546 120.200 0.087 0.000 2.097 278 E HA -0.203 4.147 4.350 0.001 0.000 0.196 278 E C 1.061 177.686 176.600 0.042 0.000 1.000 278 E CA 1.501 57.937 56.400 0.060 0.000 0.804 278 E CB -0.120 29.605 29.700 0.042 0.000 0.740 278 E HN 0.472 nan 8.360 nan 0.000 0.454 279 N N 1.368 120.093 118.700 0.041 0.000 2.467 279 N HA -0.040 4.701 4.740 0.001 0.000 0.184 279 N C -0.087 175.436 175.510 0.022 0.000 1.106 279 N CA 0.263 53.328 53.050 0.024 0.000 0.892 279 N CB 0.135 38.637 38.487 0.024 0.000 0.969 279 N HN 0.132 nan 8.380 nan 0.000 0.454 280 D N 0.707 121.133 120.400 0.044 0.000 2.372 280 D HA 0.125 4.765 4.640 0.001 0.000 0.243 280 D C 0.073 176.341 176.300 -0.054 0.000 1.121 280 D CA 0.187 54.209 54.000 0.036 0.000 0.898 280 D CB 1.878 42.760 40.800 0.137 0.000 1.202 280 D HN -0.239 nan 8.370 nan 0.000 0.428 281 V N 2.275 122.152 119.914 -0.061 0.000 2.444 281 V HA 0.135 4.256 4.120 0.001 0.000 0.294 281 V C 0.198 176.219 176.094 -0.123 0.000 1.022 281 V CA -0.794 61.448 62.300 -0.096 0.000 0.850 281 V CB 1.886 33.697 31.823 -0.020 0.000 0.992 281 V HN 0.377 nan 8.190 nan 0.000 0.426 282 E N 3.264 123.304 120.200 -0.267 0.000 2.115 282 E HA 0.451 4.801 4.350 0.001 0.000 0.282 282 E C 0.930 177.521 176.600 -0.015 0.000 0.987 282 E CA -0.004 56.265 56.400 -0.219 0.000 0.797 282 E CB 1.963 31.354 29.700 -0.515 0.000 1.086 282 E HN 0.766 nan 8.360 nan 0.000 0.397 283 A N 3.643 126.564 122.820 0.168 0.000 1.978 283 A HA -0.212 4.108 4.320 0.001 0.000 0.220 283 A C 2.059 179.817 177.584 0.291 0.000 1.170 283 A CA 1.989 54.191 52.037 0.276 0.000 0.636 283 A CB -0.475 18.809 19.000 0.473 0.000 0.810 283 A HN 0.678 nan 8.150 nan 0.000 0.448 284 S N -0.013 115.826 115.700 0.230 0.000 2.440 284 S HA -0.179 4.291 4.470 0.001 0.000 0.238 284 S C 1.784 176.499 174.600 0.192 0.000 1.010 284 S CA 1.963 60.343 58.200 0.301 0.000 0.972 284 S CB -1.325 61.990 63.200 0.193 0.000 0.774 284 S HN 0.846 nan 8.310 nan 0.000 0.501 285 T N -0.356 114.242 114.554 0.072 0.000 3.088 285 T HA 0.281 4.632 4.350 0.001 0.000 0.259 285 T C 1.624 176.271 174.700 -0.087 0.000 1.122 285 T CA 0.285 62.385 62.100 0.000 0.000 1.095 285 T CB -0.555 68.290 68.868 -0.040 0.000 0.930 285 T HN 0.400 nan 8.240 nan 0.000 0.508 286 L N -0.885 120.222 121.223 -0.193 0.000 2.156 286 L HA 0.178 4.519 4.340 0.001 0.000 0.208 286 L C 0.022 176.385 176.870 -0.844 0.000 1.095 286 L CA 0.653 55.125 54.840 -0.614 0.000 0.770 286 L CB -0.168 41.297 42.059 -0.989 0.000 0.914 286 L HN 0.305 nan 8.230 nan 0.000 0.439 287 Y N -1.074 119.277 120.300 0.085 0.000 2.326 287 Y HA 0.300 4.850 4.550 0.001 0.000 0.329 287 Y C -1.694 174.225 175.900 0.032 0.000 0.973 287 Y CA -2.757 55.354 58.100 0.018 0.000 1.162 287 Y CB 0.460 38.875 38.460 -0.075 0.000 1.147 287 Y HN -0.176 nan 8.280 nan 0.000 0.456 288 P HA -0.137 nan 4.420 nan 0.000 0.233 288 P C 0.669 178.017 177.300 0.079 0.000 1.167 288 P CA 1.248 64.399 63.100 0.085 0.000 0.770 288 P CB 0.533 32.265 31.700 0.055 0.000 0.837 289 E N -0.025 120.224 120.200 0.081 0.000 2.474 289 E HA 0.068 4.418 4.350 0.001 0.000 0.194 289 E C 0.399 177.012 176.600 0.021 0.000 1.041 289 E CA 0.119 56.541 56.400 0.037 0.000 0.874 289 E CB -0.206 29.499 29.700 0.009 0.000 0.914 289 E HN 0.301 nan 8.360 nan 0.000 0.498 290 L N 1.066 122.323 121.223 0.057 0.000 2.323 290 L HA 0.546 4.887 4.340 0.001 0.000 0.265 290 L C -0.306 176.656 176.870 0.154 0.000 1.012 290 L CA -1.128 53.729 54.840 0.029 0.000 0.820 290 L CB 1.998 43.967 42.059 -0.151 0.000 1.334 290 L HN -0.043 nan 8.230 nan 0.000 0.427 291 K N 0.421 120.913 120.400 0.153 0.000 2.551 291 K HA 0.530 4.850 4.320 0.001 0.000 0.269 291 K C -1.676 175.011 176.600 0.145 0.000 0.949 291 K CA -0.740 55.665 56.287 0.196 0.000 0.849 291 K CB 1.643 34.232 32.500 0.148 0.000 1.411 291 K HN 0.153 nan 8.250 nan 0.000 0.432 292 F N 1.491 121.503 119.950 0.104 0.000 2.399 292 F HA 0.215 4.742 4.527 0.001 0.000 0.342 292 F C 0.625 176.468 175.800 0.072 0.000 1.106 292 F CA 0.123 58.151 58.000 0.045 0.000 1.196 292 F CB 1.665 40.616 39.000 -0.081 0.000 1.163 292 F HN 0.461 nan 8.300 nan 0.000 0.547 293 T N 2.035 116.753 114.554 0.272 0.000 2.888 293 T HA 0.153 4.504 4.350 0.001 0.000 0.301 293 T C 0.483 175.268 174.700 0.142 0.000 1.001 293 T CA -0.379 61.813 62.100 0.153 0.000 1.147 293 T CB 0.203 69.114 68.868 0.071 0.000 0.931 293 T HN 0.725 nan 8.240 nan 0.000 0.541 294 T N 1.053 115.660 114.554 0.088 0.000 2.788 294 T HA 0.373 4.724 4.350 0.001 0.000 0.280 294 T C 1.719 176.443 174.700 0.040 0.000 0.984 294 T CA -0.876 61.264 62.100 0.067 0.000 0.972 294 T CB 0.441 69.340 68.868 0.053 0.000 1.039 294 T HN 0.432 nan 8.240 nan 0.000 0.530 295 I N 0.413 121.002 120.570 0.032 0.000 2.142 295 I HA -0.130 4.041 4.170 0.001 0.000 0.240 295 I C 2.554 178.687 176.117 0.028 0.000 1.078 295 I CA 2.120 63.434 61.300 0.023 0.000 1.343 295 I CB -0.544 37.458 38.000 0.003 0.000 1.046 295 I HN 0.878 nan 8.210 nan 0.000 0.405 296 D N 0.794 121.213 120.400 0.031 0.000 2.116 296 D HA -0.243 4.397 4.640 0.001 0.000 0.193 296 D C 2.045 178.365 176.300 0.033 0.000 0.998 296 D CA 1.591 55.615 54.000 0.041 0.000 0.836 296 D CB 0.062 40.883 40.800 0.036 0.000 0.951 296 D HN 0.343 nan 8.370 nan 0.000 0.449 297 E N -0.289 119.921 120.200 0.016 0.000 2.110 297 E HA -0.154 4.196 4.350 0.001 0.000 0.193 297 E C 2.383 178.964 176.600 -0.031 0.000 0.988 297 E CA 0.531 56.926 56.400 -0.008 0.000 0.804 297 E CB -0.092 29.601 29.700 -0.011 0.000 0.745 297 E HN 0.407 nan 8.360 nan 0.000 0.458 298 L N 0.681 121.888 121.223 -0.026 0.000 2.046 298 L HA -0.201 4.139 4.340 0.001 0.000 0.208 298 L C 2.416 179.367 176.870 0.134 0.000 1.077 298 L CA 0.938 55.776 54.840 -0.003 0.000 0.747 298 L CB -0.259 41.808 42.059 0.014 0.000 0.896 298 L HN 0.177 nan 8.230 nan 0.000 0.432 299 L N -0.847 120.434 121.223 0.098 0.000 2.141 299 L HA -0.215 4.126 4.340 0.001 0.000 0.209 299 L C 2.037 179.047 176.870 0.234 0.000 1.094 299 L CA 0.907 55.861 54.840 0.190 0.000 0.763 299 L CB -0.590 41.611 42.059 0.238 0.000 0.908 299 L HN 0.248 nan 8.230 nan 0.000 0.437 300 D N 0.456 120.897 120.400 0.068 0.000 2.097 300 D HA -0.148 4.493 4.640 0.001 0.000 0.195 300 D C 2.258 178.444 176.300 -0.190 0.000 0.989 300 D CA 1.184 55.105 54.000 -0.131 0.000 0.827 300 D CB -0.053 40.652 40.800 -0.159 0.000 0.966 300 D HN 0.218 nan 8.370 nan 0.000 0.456 301 I N -0.292 120.257 120.570 -0.034 0.000 2.208 301 I HA -0.260 3.910 4.170 0.001 0.000 0.245 301 I C 1.632 177.778 176.117 0.048 0.000 1.097 301 I CA 0.768 62.063 61.300 -0.010 0.000 1.363 301 I CB -0.167 37.803 38.000 -0.049 0.000 1.051 301 I HN -0.047 nan 8.210 nan 0.000 0.413 302 F N -0.213 119.759 119.950 0.037 0.000 2.699 302 F HA -0.094 4.434 4.527 0.001 0.000 0.298 302 F C 2.026 177.964 175.800 0.230 0.000 1.154 302 F CA 0.696 58.756 58.000 0.099 0.000 1.457 302 F CB -0.299 38.684 39.000 -0.028 0.000 1.106 302 F HN -0.151 nan 8.300 nan 0.000 0.585 303 V N -1.489 118.625 119.914 0.332 0.000 2.492 303 V HA -0.167 3.954 4.120 0.001 0.000 0.241 303 V C 1.969 178.254 176.094 0.318 0.000 1.041 303 V CA 1.434 63.924 62.300 0.317 0.000 1.057 303 V CB -0.567 31.370 31.823 0.191 0.000 0.711 303 V HN 0.318 nan 8.190 nan 0.000 0.468 304 H N -0.711 118.439 119.070 0.134 0.000 2.436 304 H HA 0.065 4.621 4.556 0.001 0.000 0.294 304 H C 0.285 175.648 175.328 0.058 0.000 1.048 304 H CA 1.047 57.145 56.048 0.083 0.000 1.353 304 H CB 0.572 30.374 29.762 0.067 0.000 1.414 304 H HN 0.363 nan 8.280 nan 0.000 0.536 305 D N -0.166 120.325 120.400 0.152 0.000 2.881 305 D HA 0.071 4.711 4.640 0.001 0.000 0.238 305 D C -2.838 173.427 176.300 -0.058 0.000 1.368 305 D CA -1.277 52.758 54.000 0.059 0.000 0.871 305 D CB 0.730 41.566 40.800 0.060 0.000 1.516 305 D HN -0.039 nan 8.370 nan 0.000 0.544 306 P HA 0.237 nan 4.420 nan 0.000 0.267 306 P C -2.451 174.657 177.300 -0.319 0.000 1.205 306 P CA -0.943 61.937 63.100 -0.367 0.000 0.765 306 P CB 0.501 32.160 31.700 -0.068 0.000 0.828 307 P HA 0.344 nan 4.420 nan 0.000 0.278 307 P C -2.654 174.607 177.300 -0.064 0.000 1.238 307 P CA -2.132 60.859 63.100 -0.183 0.000 0.794 307 P CB -0.466 31.169 31.700 -0.107 0.000 0.955 308 P HA 0.123 nan 4.420 nan 0.000 0.267 308 P C -2.008 175.276 177.300 -0.026 0.000 1.200 308 P CA -0.671 62.405 63.100 -0.041 0.000 0.772 308 P CB -0.873 30.800 31.700 -0.045 0.000 0.855 309 P HA 0.291 nan 4.420 nan 0.000 0.272 309 P C -1.210 175.966 177.300 -0.207 0.000 1.230 309 P CA -0.007 62.999 63.100 -0.156 0.000 0.788 309 P CB 0.754 32.254 31.700 -0.334 0.000 0.949 310 A N 0.639 123.239 122.820 -0.367 0.000 2.572 310 A HA 0.599 4.919 4.320 0.001 0.000 0.295 310 A C -0.972 176.222 177.584 -0.650 0.000 1.072 310 A CA -0.557 51.213 52.037 -0.446 0.000 0.691 310 A CB 1.481 20.194 19.000 -0.479 0.000 1.291 310 A HN 0.462 nan 8.150 nan 0.000 0.404 311 S N 0.175 115.670 115.700 -0.341 0.000 2.532 311 S HA 0.688 5.158 4.470 0.001 0.000 0.299 311 S C 0.028 174.573 174.600 -0.091 0.000 1.105 311 S CA 0.160 58.258 58.200 -0.169 0.000 1.018 311 S CB 1.067 64.229 63.200 -0.064 0.000 1.021 311 S HN 2.015 nan 8.310 nan 0.000 0.483 312 A N 3.366 126.173 122.820 -0.022 0.000 2.386 312 A HA 0.713 5.033 4.320 0.001 0.000 0.248 312 A C 0.544 177.714 177.584 -0.690 0.000 1.082 312 A CA -0.059 51.772 52.037 -0.344 0.000 0.789 312 A CB 0.026 18.732 19.000 -0.490 0.000 1.025 312 A HN 1.302 nan 8.150 nan 0.000 0.490 313 A N 0.965 123.397 122.820 -0.646 0.000 2.331 313 A HA 0.707 5.027 4.320 0.001 0.000 0.283 313 A C -0.605 176.512 177.584 -0.778 0.000 1.142 313 A CA -0.103 51.624 52.037 -0.516 0.000 0.812 313 A CB -0.130 18.730 19.000 -0.232 0.000 1.074 313 A HN 0.653 nan 8.150 nan 0.000 0.497 314 F N 0.000 119.928 119.950 -0.036 0.000 2.286 314 F HA 0.000 4.527 4.527 0.001 0.000 0.279 314 F CA 0.000 57.969 58.000 -0.051 0.000 1.383 314 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574