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 1jyi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 D N 0.975 121.376 120.400 0.002 0.000 2.198 2 D HA 0.534 5.174 4.640 -0.000 0.000 0.247 2 D C -0.637 175.678 176.300 0.026 0.000 1.010 2 D CA 0.087 54.087 54.000 0.000 0.000 0.880 2 D CB 1.709 42.483 40.800 -0.044 0.000 1.209 2 D HN 0.401 nan 8.370 nan 0.000 0.451 3 T N 2.148 116.730 114.554 0.046 0.000 2.749 3 T HA 0.350 4.700 4.350 -0.000 0.000 0.295 3 T C 0.274 175.015 174.700 0.068 0.000 0.936 3 T CA -0.332 61.814 62.100 0.076 0.000 1.060 3 T CB 0.438 69.361 68.868 0.092 0.000 0.904 3 T HN 0.163 nan 8.240 nan 0.000 0.500 4 I N 3.871 124.494 120.570 0.089 0.000 2.498 4 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 4 I C -0.532 175.673 176.117 0.147 0.000 1.032 4 I CA -0.862 60.476 61.300 0.062 0.000 1.073 4 I CB 2.072 39.984 38.000 -0.146 0.000 1.251 4 I HN 0.310 nan 8.210 nan 0.000 0.426 5 V N 4.868 124.862 119.914 0.133 0.000 2.531 5 V HA 0.893 5.013 4.120 -0.000 0.000 0.301 5 V C -0.088 176.105 176.094 0.166 0.000 1.034 5 V CA -0.440 61.956 62.300 0.160 0.000 0.865 5 V CB 1.780 33.687 31.823 0.141 0.000 0.995 5 V HN 0.922 nan 8.190 nan 0.000 0.424 6 A N 3.901 126.842 122.820 0.202 0.000 2.594 6 A HA 0.870 5.190 4.320 -0.000 0.000 0.295 6 A C -1.518 176.205 177.584 0.231 0.000 1.071 6 A CA -0.554 51.611 52.037 0.212 0.000 0.685 6 A CB 2.143 21.238 19.000 0.159 0.000 1.285 6 A HN 0.618 nan 8.150 nan 0.000 0.405 7 V N 2.436 122.514 119.914 0.275 0.000 2.334 7 V HA 0.407 4.527 4.120 -0.000 0.000 0.281 7 V C -0.101 176.092 176.094 0.164 0.000 1.016 7 V CA -0.282 62.152 62.300 0.224 0.000 0.832 7 V CB 1.051 33.037 31.823 0.272 0.000 0.999 7 V HN 0.970 nan 8.190 nan 0.000 0.439 8 E N 5.341 125.601 120.200 0.099 0.000 2.204 8 E HA 0.646 4.996 4.350 -0.000 0.000 0.276 8 E C -1.326 175.239 176.600 -0.059 0.000 0.974 8 E CA -0.967 55.458 56.400 0.041 0.000 0.815 8 E CB 1.842 31.582 29.700 0.067 0.000 1.119 8 E HN 0.357 nan 8.360 nan 0.000 0.393 9 L N 3.055 124.203 121.223 -0.125 0.000 2.426 9 L HA 0.200 4.540 4.340 -0.000 0.000 0.255 9 L C -0.397 176.470 176.870 -0.004 0.000 1.080 9 L CA -0.268 54.404 54.840 -0.280 0.000 0.960 9 L CB 0.568 42.285 42.059 -0.571 0.000 1.326 9 L HN 0.638 nan 8.230 nan 0.000 0.441 10 D N 0.880 121.254 120.400 -0.043 0.000 2.346 10 D HA 0.025 4.665 4.640 -0.000 0.000 0.260 10 D C 1.179 177.511 176.300 0.052 0.000 1.252 10 D CA 0.234 54.177 54.000 -0.094 0.000 0.895 10 D CB 1.262 41.765 40.800 -0.495 0.000 1.097 10 D HN 0.580 nan 8.370 nan 0.000 0.489 11 T N 1.255 115.890 114.554 0.136 0.000 3.065 11 T HA 0.005 4.355 4.350 -0.000 0.000 0.252 11 T C 0.559 175.304 174.700 0.075 0.000 1.099 11 T CA 0.120 62.283 62.100 0.106 0.000 1.063 11 T CB 0.011 68.945 68.868 0.109 0.000 0.948 11 T HN 0.379 nan 8.240 nan 0.000 0.506 12 Y N 2.988 123.285 120.300 -0.005 0.000 2.338 12 Y HA 0.466 5.016 4.550 -0.000 0.000 0.333 12 Y C -2.909 173.031 175.900 0.067 0.000 0.968 12 Y CA -2.776 55.321 58.100 -0.005 0.000 1.123 12 Y CB 2.301 40.774 38.460 0.021 0.000 1.165 12 Y HN -0.091 nan 8.280 nan 0.000 0.452 13 P HA 0.186 nan 4.420 nan 0.000 0.284 13 P C -1.531 175.759 177.300 -0.017 0.000 1.343 13 P CA -0.236 62.821 63.100 -0.072 0.000 0.826 13 P CB 0.450 32.051 31.700 -0.165 0.000 0.956 14 N N 1.751 120.555 118.700 0.173 0.000 2.801 14 N HA 0.090 4.830 4.740 -0.000 0.000 0.235 14 N C 1.456 177.009 175.510 0.071 0.000 1.069 14 N CA -0.351 52.814 53.050 0.191 0.000 0.946 14 N CB 0.358 38.973 38.487 0.214 0.000 1.212 14 N HN 0.323 nan 8.380 nan 0.000 0.509 15 T N -2.360 112.207 114.554 0.021 0.000 2.977 15 T HA -0.216 4.134 4.350 -0.000 0.000 0.271 15 T C 1.150 175.846 174.700 -0.006 0.000 1.105 15 T CA 1.006 63.091 62.100 -0.024 0.000 1.116 15 T CB -0.156 68.688 68.868 -0.042 0.000 0.878 15 T HN 0.461 nan 8.240 nan 0.000 0.509 16 D N 2.348 122.762 120.400 0.024 0.000 2.310 16 D HA -0.080 4.560 4.640 -0.000 0.000 0.212 16 D C 1.733 178.036 176.300 0.006 0.000 0.965 16 D CA 0.805 54.815 54.000 0.017 0.000 0.879 16 D CB -0.347 40.472 40.800 0.032 0.000 0.921 16 D HN 0.779 nan 8.370 nan 0.000 0.510 17 I N -4.817 115.758 120.570 0.008 0.000 3.856 17 I HA 0.548 4.718 4.170 -0.000 0.000 0.330 17 I C 1.001 177.102 176.117 -0.027 0.000 1.546 17 I CA -0.190 61.105 61.300 -0.008 0.000 1.132 17 I CB 0.785 38.786 38.000 0.002 0.000 1.157 17 I HN 0.002 nan 8.210 nan 0.000 0.440 18 G N 0.833 109.610 108.800 -0.037 0.000 2.157 18 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.239 18 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.239 18 G C -0.326 174.513 174.900 -0.102 0.000 0.982 18 G CA 0.051 45.112 45.100 -0.066 0.000 0.650 18 G HN 0.489 nan 8.290 nan 0.000 0.527 19 D N 1.418 121.767 120.400 -0.085 0.000 2.382 19 D HA 0.481 5.120 4.640 -0.000 0.000 0.245 19 D C -1.748 174.343 176.300 -0.348 0.000 1.120 19 D CA -0.959 52.948 54.000 -0.154 0.000 0.890 19 D CB 0.998 41.822 40.800 0.039 0.000 1.201 19 D HN 0.115 nan 8.370 nan 0.000 0.433 20 P HA 0.046 nan 4.420 nan 0.000 0.272 20 P C 0.147 177.003 177.300 -0.740 0.000 1.223 20 P CA -0.195 62.430 63.100 -0.792 0.000 0.784 20 P CB 0.493 31.542 31.700 -1.085 0.000 0.923 21 S N 0.975 116.254 115.700 -0.702 0.000 2.981 21 S HA 0.048 4.518 4.470 -0.000 0.000 0.235 21 S C -0.111 174.325 174.600 -0.273 0.000 0.983 21 S CA 0.192 58.161 58.200 -0.385 0.000 1.051 21 S CB -1.544 61.545 63.200 -0.184 0.000 0.814 21 S HN 0.464 nan 8.310 nan 0.000 0.518 22 Y N -5.359 114.934 120.300 -0.012 0.000 2.732 22 Y HA 0.643 5.193 4.550 -0.000 0.000 0.342 22 Y C -3.615 172.399 175.900 0.190 0.000 1.203 22 Y CA -3.392 54.720 58.100 0.020 0.000 1.092 22 Y CB -0.344 38.120 38.460 0.006 0.000 1.345 22 Y HN -0.185 nan 8.280 nan 0.000 0.458 23 P HA 0.136 nan 4.420 nan 0.000 0.264 23 P C -0.722 176.933 177.300 0.591 0.000 1.179 23 P CA 1.122 64.392 63.100 0.284 0.000 0.763 23 P CB 0.139 31.805 31.700 -0.057 0.000 0.806 24 H N 1.179 120.535 119.070 0.476 0.000 2.981 24 H HA 0.600 5.156 4.556 -0.000 0.000 0.327 24 H C -0.829 174.725 175.328 0.376 0.000 1.342 24 H CA -1.133 55.194 56.048 0.465 0.000 1.123 24 H CB 0.701 30.663 29.762 0.332 0.000 1.851 24 H HN 0.308 nan 8.280 nan 0.000 0.531 25 I N -0.961 119.775 120.570 0.277 0.000 2.646 25 I HA 0.902 5.072 4.170 -0.000 0.000 0.299 25 I C -0.292 175.910 176.117 0.143 0.000 1.036 25 I CA -0.799 60.526 61.300 0.041 0.000 1.074 25 I CB 2.324 40.241 38.000 -0.138 0.000 1.258 25 I HN 0.838 nan 8.210 nan 0.000 0.430 26 G N 5.032 113.896 108.800 0.107 0.000 2.684 26 G HA2 0.658 4.618 3.960 -0.000 0.000 0.290 26 G HA3 0.658 4.618 3.960 -0.000 0.000 0.290 26 G C -1.505 173.449 174.900 0.090 0.000 1.425 26 G CA -0.895 44.277 45.100 0.120 0.000 0.822 26 G HN 0.649 nan 8.290 nan 0.000 0.482 27 I N 1.312 121.912 120.570 0.050 0.000 2.362 27 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 27 I C -1.132 174.978 176.117 -0.013 0.000 0.994 27 I CA -0.778 60.550 61.300 0.047 0.000 1.158 27 I CB 1.887 39.913 38.000 0.044 0.000 1.315 27 I HN 0.199 nan 8.210 nan 0.000 0.451 28 D N 7.584 128.028 120.400 0.073 0.000 2.308 28 D HA 0.433 5.073 4.640 -0.000 0.000 0.242 28 D C -0.274 176.095 176.300 0.116 0.000 1.059 28 D CA -0.196 53.849 54.000 0.076 0.000 0.830 28 D CB 2.456 43.389 40.800 0.222 0.000 1.161 28 D HN 0.197 nan 8.370 nan 0.000 0.494 29 I N 2.163 122.762 120.570 0.049 0.000 2.503 29 I HA 0.151 4.320 4.170 -0.000 0.000 0.277 29 I C 0.381 176.555 176.117 0.095 0.000 1.078 29 I CA -0.513 60.846 61.300 0.099 0.000 1.184 29 I CB 0.294 38.350 38.000 0.095 0.000 1.353 29 I HN 0.449 nan 8.210 nan 0.000 0.490 30 K N 1.317 121.838 120.400 0.202 0.000 3.230 30 K HA -0.177 4.143 4.320 -0.000 0.000 0.285 30 K C 0.050 176.657 176.600 0.011 0.000 1.196 30 K CA 0.884 57.308 56.287 0.229 0.000 0.838 30 K CB -0.941 31.638 32.500 0.133 0.000 1.262 30 K HN 0.632 nan 8.250 nan 0.000 0.492 31 S N -0.789 114.699 115.700 -0.352 0.000 2.570 31 S HA 0.253 4.722 4.470 -0.000 0.000 0.286 31 S C 0.234 174.125 174.600 -1.181 0.000 1.143 31 S CA -0.381 57.346 58.200 -0.788 0.000 0.921 31 S CB 2.031 65.030 63.200 -0.334 0.000 1.108 31 S HN 0.129 nan 8.310 nan 0.000 0.456 32 V N 4.685 123.739 119.914 -1.434 0.000 2.867 32 V HA 0.119 4.239 4.120 -0.000 0.000 0.260 32 V C 1.042 176.963 176.094 -0.289 0.000 1.099 32 V CA 1.474 63.332 62.300 -0.736 0.000 1.122 32 V CB -0.570 31.070 31.823 -0.306 0.000 0.708 32 V HN 0.731 nan 8.190 nan 0.000 0.490 33 R N 1.574 121.903 120.500 -0.285 0.000 2.325 33 R HA 0.240 4.579 4.340 -0.000 0.000 0.323 33 R C 0.485 176.702 176.300 -0.140 0.000 1.177 33 R CA -0.065 55.942 56.100 -0.155 0.000 1.018 33 R CB 0.310 30.528 30.300 -0.137 0.000 1.070 33 R HN 0.397 nan 8.270 nan 0.000 0.495 34 S N 2.684 118.333 115.700 -0.085 0.000 2.558 34 S HA -0.033 4.437 4.470 -0.000 0.000 0.291 34 S C 1.136 175.650 174.600 -0.144 0.000 1.306 34 S CA -0.213 57.937 58.200 -0.083 0.000 1.056 34 S CB 0.757 63.956 63.200 -0.002 0.000 0.836 34 S HN 0.466 nan 8.310 nan 0.000 0.504 35 K N 0.875 121.117 120.400 -0.264 0.000 2.365 35 K HA 0.158 4.478 4.320 -0.000 0.000 0.197 35 K C 0.280 176.675 176.600 -0.341 0.000 1.042 35 K CA 0.646 56.689 56.287 -0.406 0.000 0.987 35 K CB -0.032 31.915 32.500 -0.921 0.000 0.779 35 K HN 0.502 nan 8.250 nan 0.000 0.484 36 K N 0.444 120.707 120.400 -0.228 0.000 2.571 36 K HA 0.132 4.452 4.320 -0.000 0.000 0.252 36 K C -1.174 175.436 176.600 0.017 0.000 0.956 36 K CA -0.214 56.039 56.287 -0.057 0.000 0.822 36 K CB 1.340 33.850 32.500 0.017 0.000 1.286 36 K HN 0.011 nan 8.250 nan 0.000 0.439 37 T N -0.079 114.509 114.554 0.057 0.000 2.883 37 T HA 0.957 5.307 4.350 -0.000 0.000 0.284 37 T C -0.878 173.914 174.700 0.154 0.000 1.041 37 T CA -0.841 61.331 62.100 0.119 0.000 1.007 37 T CB 1.868 70.782 68.868 0.077 0.000 1.220 37 T HN 0.702 nan 8.240 nan 0.000 0.552 38 A N 0.837 123.796 122.820 0.232 0.000 2.500 38 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 38 A C -0.426 177.353 177.584 0.325 0.000 1.048 38 A CA -0.936 51.237 52.037 0.227 0.000 0.791 38 A CB 1.020 20.118 19.000 0.163 0.000 1.309 38 A HN 0.996 nan 8.150 nan 0.000 0.397 39 K N 0.822 121.389 120.400 0.279 0.000 2.559 39 K HA 0.138 4.458 4.320 -0.000 0.000 0.279 39 K C -0.811 175.962 176.600 0.288 0.000 0.967 39 K CA 0.680 57.076 56.287 0.182 0.000 1.000 39 K CB 0.365 32.694 32.500 -0.284 0.000 0.890 39 K HN 0.738 nan 8.250 nan 0.000 0.501 40 W N 4.947 126.305 121.300 0.096 0.000 2.968 40 W HA 0.292 4.952 4.660 -0.000 0.000 0.337 40 W C -1.237 175.335 176.519 0.089 0.000 1.060 40 W CA -0.975 56.434 57.345 0.107 0.000 1.240 40 W CB 0.749 30.292 29.460 0.138 0.000 1.370 40 W HN 0.473 nan 8.180 nan 0.000 0.459 41 N N 6.927 125.599 118.700 -0.047 0.000 3.178 41 N HA -0.006 4.734 4.740 -0.000 0.000 0.300 41 N C 0.517 175.730 175.510 -0.496 0.000 1.242 41 N CA 0.045 52.958 53.050 -0.228 0.000 1.192 41 N CB 0.151 38.599 38.487 -0.063 0.000 1.463 41 N HN 0.429 nan 8.380 nan 0.000 0.539 42 M N 1.332 120.298 119.600 -1.057 0.000 2.336 42 M HA -0.108 4.372 4.480 -0.000 0.000 0.371 42 M C -0.139 175.834 176.300 -0.544 0.000 1.542 42 M CA 0.961 55.578 55.300 -1.138 0.000 0.959 42 M CB -0.132 31.705 32.600 -1.273 0.000 2.033 42 M HN 0.290 nan 8.290 nan 0.000 0.472 43 Q N 4.460 123.902 119.800 -0.596 0.000 2.563 43 Q HA 0.189 4.528 4.340 -0.000 0.000 0.232 43 Q C -0.252 175.554 176.000 -0.323 0.000 1.106 43 Q CA -0.416 55.013 55.803 -0.625 0.000 0.913 43 Q CB 0.381 28.480 28.738 -1.064 0.000 1.175 43 Q HN 0.606 nan 8.270 nan 0.000 0.540 44 N N 0.866 119.466 118.700 -0.168 0.000 2.217 44 N HA -0.147 4.593 4.740 -0.000 0.000 0.268 44 N C 0.918 176.417 175.510 -0.017 0.000 1.290 44 N CA 2.073 55.096 53.050 -0.045 0.000 0.831 44 N CB 0.539 38.998 38.487 -0.047 0.000 1.057 44 N HN 0.906 nan 8.380 nan 0.000 0.481 45 G N 2.349 111.183 108.800 0.055 0.000 2.199 45 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.254 45 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.254 45 G C -0.290 174.651 174.900 0.069 0.000 0.982 45 G CA 0.311 45.446 45.100 0.059 0.000 0.632 45 G HN 0.624 nan 8.290 nan 0.000 0.529 46 K N 0.634 121.082 120.400 0.079 0.000 2.156 46 K HA 0.687 5.007 4.320 -0.000 0.000 0.254 46 K C 0.265 177.013 176.600 0.245 0.000 0.950 46 K CA -0.914 55.441 56.287 0.115 0.000 0.849 46 K CB 2.296 34.801 32.500 0.009 0.000 1.100 46 K HN 0.131 nan 8.250 nan 0.000 0.434 47 V N 1.674 121.668 119.914 0.133 0.000 2.555 47 V HA 0.356 4.476 4.120 -0.000 0.000 0.286 47 V C 0.893 176.881 176.094 -0.177 0.000 1.044 47 V CA -0.034 62.247 62.300 -0.031 0.000 1.026 47 V CB 0.905 32.708 31.823 -0.035 0.000 0.981 47 V HN 0.890 nan 8.190 nan 0.000 0.480 48 G N 3.170 111.495 108.800 -0.792 0.000 2.630 48 G HA2 0.697 4.657 3.960 -0.000 0.000 0.296 48 G HA3 0.697 4.657 3.960 -0.000 0.000 0.296 48 G C -0.831 173.440 174.900 -1.049 0.000 1.285 48 G CA -0.495 43.906 45.100 -1.165 0.000 0.958 48 G HN 0.578 nan 8.290 nan 0.000 0.479 49 T N -0.188 113.951 114.554 -0.690 0.000 2.887 49 T HA 0.712 5.062 4.350 -0.000 0.000 0.288 49 T C -0.327 174.051 174.700 -0.537 0.000 1.021 49 T CA -0.157 61.616 62.100 -0.545 0.000 1.000 49 T CB 1.763 70.389 68.868 -0.404 0.000 1.034 49 T HN 1.009 nan 8.240 nan 0.000 0.467 50 A N 2.526 124.900 122.820 -0.743 0.000 2.356 50 A HA 0.712 5.032 4.320 -0.000 0.000 0.310 50 A C -1.126 176.041 177.584 -0.695 0.000 1.075 50 A CA -0.722 50.870 52.037 -0.742 0.000 0.746 50 A CB 0.852 19.142 19.000 -1.183 0.000 1.221 50 A HN 0.871 nan 8.150 nan 0.000 0.443 51 H N 1.942 120.887 119.070 -0.207 0.000 2.589 51 H HA 0.545 5.100 4.556 -0.000 0.000 0.335 51 H C -1.369 173.916 175.328 -0.073 0.000 1.019 51 H CA -0.334 55.647 56.048 -0.113 0.000 1.213 51 H CB 1.543 31.251 29.762 -0.090 0.000 1.472 51 H HN 0.493 nan 8.280 nan 0.000 0.508 52 I N 5.028 125.638 120.570 0.066 0.000 2.465 52 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 52 I C 0.233 176.370 176.117 0.033 0.000 1.014 52 I CA -0.515 60.820 61.300 0.058 0.000 1.093 52 I CB 1.771 39.791 38.000 0.033 0.000 1.267 52 I HN 0.445 nan 8.210 nan 0.000 0.431 53 I N 2.872 123.428 120.570 -0.023 0.000 2.969 53 I HA 0.750 4.919 4.170 -0.000 0.000 0.307 53 I C -1.816 174.166 176.117 -0.226 0.000 1.149 53 I CA -0.995 60.207 61.300 -0.164 0.000 1.008 53 I CB 2.689 40.611 38.000 -0.130 0.000 1.232 53 I HN 0.625 nan 8.210 nan 0.000 0.435 54 Y N 3.380 123.316 120.300 -0.606 0.000 2.641 54 Y HA 0.562 5.112 4.550 -0.000 0.000 0.333 54 Y C -2.061 173.596 175.900 -0.405 0.000 1.174 54 Y CA -0.676 57.104 58.100 -0.533 0.000 1.057 54 Y CB 1.871 39.863 38.460 -0.780 0.000 1.322 54 Y HN 1.004 nan 8.280 nan 0.000 0.457 55 N N -0.178 117.848 118.700 -1.123 0.000 2.504 55 N HA 0.288 5.028 4.740 -0.000 0.000 0.268 55 N C -0.952 174.015 175.510 -0.905 0.000 1.184 55 N CA -0.205 52.410 53.050 -0.725 0.000 0.875 55 N CB 1.600 39.852 38.487 -0.391 0.000 1.630 55 N HN 0.505 nan 8.380 nan 0.000 0.486 56 S N -0.208 115.228 115.700 -0.440 0.000 2.607 56 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 56 S C 1.141 175.626 174.600 -0.193 0.000 0.969 56 S CA 0.452 58.502 58.200 -0.250 0.000 0.927 56 S CB -0.374 62.804 63.200 -0.037 0.000 0.772 56 S HN 0.373 nan 8.310 nan 0.000 0.533 57 V N 2.367 122.155 119.914 -0.210 0.000 2.302 57 V HA -0.071 4.049 4.120 -0.000 0.000 0.243 57 V C 2.196 178.197 176.094 -0.155 0.000 1.036 57 V CA 1.791 64.002 62.300 -0.149 0.000 1.020 57 V CB -0.497 31.248 31.823 -0.131 0.000 0.657 57 V HN 0.448 nan 8.190 nan 0.000 0.453 58 D N -0.336 119.941 120.400 -0.205 0.000 2.249 58 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 58 D C 0.946 177.139 176.300 -0.177 0.000 0.962 58 D CA 0.278 54.173 54.000 -0.174 0.000 0.860 58 D CB -0.097 40.595 40.800 -0.180 0.000 0.955 58 D HN 0.397 nan 8.370 nan 0.000 0.505 59 K N 0.351 120.583 120.400 -0.281 0.000 3.035 59 K HA -0.226 4.094 4.320 -0.000 0.000 0.262 59 K C 0.234 176.831 176.600 -0.004 0.000 1.024 59 K CA 0.302 56.486 56.287 -0.171 0.000 0.748 59 K CB -1.214 31.266 32.500 -0.034 0.000 1.247 59 K HN 0.171 nan 8.250 nan 0.000 0.482 60 R N 1.436 121.872 120.500 -0.106 0.000 2.439 60 R HA 0.312 4.652 4.340 -0.000 0.000 0.310 60 R C -1.128 175.282 176.300 0.183 0.000 0.955 60 R CA -0.835 55.293 56.100 0.046 0.000 0.853 60 R CB 0.909 31.190 30.300 -0.031 0.000 1.171 60 R HN 0.117 nan 8.270 nan 0.000 0.449 61 L N 3.379 124.806 121.223 0.340 0.000 2.265 61 L HA 0.417 4.757 4.340 -0.000 0.000 0.288 61 L C -1.138 175.851 176.870 0.200 0.000 1.058 61 L CA 0.536 55.578 54.840 0.336 0.000 0.809 61 L CB 1.577 43.822 42.059 0.309 0.000 1.179 61 L HN 0.594 nan 8.230 nan 0.000 0.429 62 S N 3.318 119.096 115.700 0.129 0.000 2.599 62 S HA 0.991 5.460 4.470 -0.000 0.000 0.294 62 S C -0.955 173.695 174.600 0.082 0.000 1.094 62 S CA -0.333 57.922 58.200 0.092 0.000 0.931 62 S CB 1.893 65.118 63.200 0.042 0.000 1.093 62 S HN 0.960 nan 8.310 nan 0.000 0.488 63 A N 0.938 123.800 122.820 0.070 0.000 2.594 63 A HA 0.821 5.141 4.320 -0.000 0.000 0.295 63 A C -1.297 176.302 177.584 0.025 0.000 1.071 63 A CA -0.828 51.241 52.037 0.053 0.000 0.685 63 A CB 1.273 20.311 19.000 0.064 0.000 1.285 63 A HN 1.377 nan 8.150 nan 0.000 0.405 64 V N -0.639 119.283 119.914 0.012 0.000 2.623 64 V HA 0.830 4.950 4.120 -0.000 0.000 0.304 64 V C -0.823 175.229 176.094 -0.069 0.000 1.054 64 V CA -0.740 61.559 62.300 -0.002 0.000 0.882 64 V CB 0.993 32.841 31.823 0.042 0.000 1.002 64 V HN 0.840 nan 8.190 nan 0.000 0.424 65 V N 4.132 123.974 119.914 -0.120 0.000 2.513 65 V HA 0.934 5.054 4.120 -0.000 0.000 0.299 65 V C 0.293 176.340 176.094 -0.078 0.000 1.035 65 V CA 0.405 62.580 62.300 -0.208 0.000 0.889 65 V CB 1.688 33.223 31.823 -0.481 0.000 0.988 65 V HN 1.380 nan 8.190 nan 0.000 0.440 66 S N 3.840 119.461 115.700 -0.131 0.000 2.596 66 S HA 0.799 5.269 4.470 -0.000 0.000 0.270 66 S C -1.766 172.708 174.600 -0.210 0.000 1.155 66 S CA -0.730 57.449 58.200 -0.034 0.000 0.827 66 S CB 1.750 64.961 63.200 0.018 0.000 1.130 66 S HN 0.424 nan 8.310 nan 0.000 0.467 67 Y N 0.186 120.529 120.300 0.072 0.000 2.499 67 Y HA 0.602 5.152 4.550 -0.000 0.000 0.347 67 Y C -2.563 173.348 175.900 0.018 0.000 0.987 67 Y CA -2.152 55.964 58.100 0.027 0.000 1.044 67 Y CB 1.804 40.299 38.460 0.059 0.000 1.245 67 Y HN 0.495 nan 8.280 nan 0.000 0.461 68 P HA 0.005 nan 4.420 nan 0.000 0.264 68 P C -0.471 176.882 177.300 0.088 0.000 1.183 68 P CA 0.760 63.913 63.100 0.088 0.000 0.763 68 P CB 0.222 31.959 31.700 0.063 0.000 0.807 69 N N -1.277 117.461 118.700 0.063 0.000 2.713 69 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 69 N C 0.061 175.605 175.510 0.057 0.000 1.117 69 N CA 0.496 53.576 53.050 0.049 0.000 0.770 69 N CB -1.076 37.433 38.487 0.035 0.000 1.137 69 N HN 0.530 nan 8.380 nan 0.000 0.566 70 A N -0.016 122.859 122.820 0.091 0.000 2.414 70 A HA 0.653 4.973 4.320 -0.000 0.000 0.278 70 A C -0.522 177.130 177.584 0.113 0.000 1.228 70 A CA -0.488 51.611 52.037 0.103 0.000 0.857 70 A CB 1.096 20.190 19.000 0.157 0.000 1.389 70 A HN 0.092 nan 8.150 nan 0.000 0.452 71 D N -0.425 120.048 120.400 0.122 0.000 2.423 71 D HA 0.569 5.209 4.640 -0.000 0.000 0.255 71 D C -0.381 176.012 176.300 0.155 0.000 1.174 71 D CA 0.479 54.547 54.000 0.114 0.000 1.008 71 D CB 0.954 41.809 40.800 0.091 0.000 1.101 71 D HN 0.359 nan 8.370 nan 0.000 0.516 72 S N -0.010 115.762 115.700 0.121 0.000 2.473 72 S HA 0.684 5.154 4.470 -0.000 0.000 0.307 72 S C -0.798 173.874 174.600 0.120 0.000 1.094 72 S CA -0.833 57.438 58.200 0.118 0.000 1.070 72 S CB 1.727 64.971 63.200 0.074 0.000 1.019 72 S HN 0.503 nan 8.310 nan 0.000 0.480 73 A N 2.865 125.768 122.820 0.139 0.000 2.290 73 A HA 0.719 5.038 4.320 -0.000 0.000 0.310 73 A C 0.061 177.682 177.584 0.062 0.000 1.202 73 A CA -0.438 51.677 52.037 0.130 0.000 0.837 73 A CB 0.301 19.424 19.000 0.205 0.000 1.139 73 A HN 0.634 nan 8.150 nan 0.000 0.509 74 T N 1.330 115.924 114.554 0.067 0.000 2.863 74 T HA 0.617 4.967 4.350 -0.000 0.000 0.285 74 T C -1.021 173.719 174.700 0.066 0.000 1.009 74 T CA -0.448 61.683 62.100 0.052 0.000 0.989 74 T CB 1.552 70.447 68.868 0.045 0.000 1.004 74 T HN 0.993 nan 8.240 nan 0.000 0.455 75 V N 1.871 121.825 119.914 0.067 0.000 2.932 75 V HA 0.808 4.928 4.120 -0.000 0.000 0.307 75 V C -1.478 174.676 176.094 0.101 0.000 1.147 75 V CA -0.263 62.090 62.300 0.089 0.000 0.951 75 V CB 2.439 34.319 31.823 0.094 0.000 1.031 75 V HN 0.956 nan 8.190 nan 0.000 0.426 76 S N 4.626 120.403 115.700 0.127 0.000 2.541 76 S HA 0.770 5.240 4.470 -0.000 0.000 0.271 76 S C -2.011 172.731 174.600 0.236 0.000 1.133 76 S CA -0.448 57.842 58.200 0.149 0.000 0.876 76 S CB 1.842 65.097 63.200 0.093 0.000 1.105 76 S HN 0.862 nan 8.310 nan 0.000 0.470 77 Y N 1.197 121.542 120.300 0.075 0.000 2.534 77 Y HA 0.400 4.950 4.550 -0.000 0.000 0.345 77 Y C -1.533 174.417 175.900 0.082 0.000 1.031 77 Y CA -0.965 57.179 58.100 0.074 0.000 1.022 77 Y CB 1.459 39.968 38.460 0.082 0.000 1.292 77 Y HN 0.595 nan 8.280 nan 0.000 0.459 78 D N 4.085 124.191 120.400 -0.489 0.000 2.274 78 D HA 0.438 5.078 4.640 -0.000 0.000 0.239 78 D C -1.304 174.790 176.300 -0.342 0.000 1.104 78 D CA 0.135 53.951 54.000 -0.307 0.000 0.840 78 D CB 2.096 42.735 40.800 -0.268 0.000 1.100 78 D HN 0.343 nan 8.370 nan 0.000 0.477 79 V N 2.626 122.521 119.914 -0.032 0.000 2.789 79 V HA 0.081 4.201 4.120 -0.000 0.000 0.300 79 V C -1.592 174.577 176.094 0.125 0.000 1.184 79 V CA -0.824 61.507 62.300 0.051 0.000 0.930 79 V CB 2.318 34.246 31.823 0.176 0.000 1.041 79 V HN 0.366 nan 8.190 nan 0.000 0.430 80 D N 5.561 125.995 120.400 0.057 0.000 2.374 80 D HA 0.276 4.916 4.640 -0.000 0.000 0.240 80 D C 1.244 177.538 176.300 -0.010 0.000 1.229 80 D CA -0.039 53.987 54.000 0.044 0.000 0.895 80 D CB 1.282 42.061 40.800 -0.035 0.000 1.046 80 D HN 0.637 nan 8.370 nan 0.000 0.498 81 L N 2.585 123.811 121.223 0.005 0.000 2.549 81 L HA -0.128 4.212 4.340 -0.000 0.000 0.230 81 L C 1.136 177.869 176.870 -0.228 0.000 1.162 81 L CA 0.636 55.430 54.840 -0.075 0.000 0.834 81 L CB -0.115 41.870 42.059 -0.124 0.000 0.947 81 L HN 0.264 nan 8.230 nan 0.000 0.452 82 D N -0.167 119.933 120.400 -0.499 0.000 2.224 82 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 82 D C 1.735 177.693 176.300 -0.571 0.000 0.965 82 D CA 0.743 54.042 54.000 -1.167 0.000 0.852 82 D CB 0.006 40.106 40.800 -1.166 0.000 0.947 82 D HN 0.296 nan 8.370 nan 0.000 0.494 83 N N -0.268 118.280 118.700 -0.253 0.000 2.373 83 N HA 0.011 4.751 4.740 -0.000 0.000 0.181 83 N C 1.206 176.719 175.510 0.006 0.000 1.082 83 N CA 0.249 53.245 53.050 -0.091 0.000 0.885 83 N CB 0.973 39.423 38.487 -0.062 0.000 0.977 83 N HN 0.139 nan 8.380 nan 0.000 0.462 84 V N 0.453 120.380 119.914 0.023 0.000 3.085 84 V HA 0.238 4.358 4.120 -0.000 0.000 0.245 84 V C 0.854 177.029 176.094 0.134 0.000 1.114 84 V CA 0.611 62.960 62.300 0.080 0.000 1.108 84 V CB 0.389 32.261 31.823 0.081 0.000 0.798 84 V HN 0.034 nan 8.190 nan 0.000 0.471 85 L N 1.225 122.566 121.223 0.196 0.000 2.323 85 L HA 0.538 4.878 4.340 -0.000 0.000 0.265 85 L C -2.591 174.577 176.870 0.498 0.000 1.012 85 L CA -1.952 53.060 54.840 0.287 0.000 0.820 85 L CB 2.260 44.484 42.059 0.274 0.000 1.334 85 L HN -0.030 nan 8.230 nan 0.000 0.427 86 P HA 0.091 nan 4.420 nan 0.000 0.276 86 P C -0.334 176.961 177.300 -0.008 0.000 1.244 86 P CA -0.462 62.784 63.100 0.245 0.000 0.801 86 P CB 0.757 32.541 31.700 0.139 0.000 1.006 87 E N 0.388 120.247 120.200 -0.569 0.000 2.338 87 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 87 E C -0.545 175.661 176.600 -0.656 0.000 1.007 87 E CA 0.598 56.284 56.400 -1.190 0.000 0.849 87 E CB -0.177 28.619 29.700 -1.506 0.000 0.774 87 E HN 0.399 nan 8.360 nan 0.000 0.506 88 W N 1.449 122.609 121.300 -0.233 0.000 2.362 88 W HA 0.390 5.050 4.660 -0.000 0.000 0.316 88 W C -0.332 176.141 176.519 -0.077 0.000 1.024 88 W CA -0.816 56.440 57.345 -0.148 0.000 1.270 88 W CB 1.716 31.061 29.460 -0.192 0.000 1.273 88 W HN -0.074 nan 8.180 nan 0.000 0.424 89 V N 0.833 120.833 119.914 0.144 0.000 3.105 89 V HA 0.718 4.838 4.120 -0.000 0.000 0.311 89 V C -0.827 175.305 176.094 0.063 0.000 1.282 89 V CA -1.653 60.697 62.300 0.083 0.000 1.065 89 V CB 2.202 34.042 31.823 0.028 0.000 1.136 89 V HN 0.457 nan 8.190 nan 0.000 0.469 90 R N -0.503 119.990 120.500 -0.013 0.000 2.795 90 R HA 0.840 5.180 4.340 -0.000 0.000 0.275 90 R C -1.321 174.843 176.300 -0.227 0.000 0.981 90 R CA -0.395 55.670 56.100 -0.059 0.000 0.917 90 R CB 2.349 32.628 30.300 -0.036 0.000 1.202 90 R HN 1.083 nan 8.270 nan 0.000 0.469 91 V N -0.916 118.831 119.914 -0.278 0.000 2.960 91 V HA 1.055 5.175 4.120 -0.000 0.000 0.315 91 V C -0.141 175.686 176.094 -0.446 0.000 1.087 91 V CA -0.228 61.755 62.300 -0.529 0.000 0.982 91 V CB 1.716 33.206 31.823 -0.555 0.000 1.039 91 V HN 0.935 nan 8.190 nan 0.000 0.437 92 G N 1.390 109.657 108.800 -0.889 0.000 2.340 92 G HA2 0.502 4.462 3.960 -0.000 0.000 0.299 92 G HA3 0.502 4.462 3.960 -0.000 0.000 0.299 92 G C -2.016 172.331 174.900 -0.922 0.000 1.291 92 G CA -0.850 43.846 45.100 -0.674 0.000 0.841 92 G HN 0.952 nan 8.290 nan 0.000 0.500 93 L N 0.259 121.113 121.223 -0.615 0.000 2.342 93 L HA 0.831 5.171 4.340 -0.000 0.000 0.271 93 L C 0.130 176.970 176.870 -0.051 0.000 1.008 93 L CA -0.899 53.683 54.840 -0.431 0.000 0.818 93 L CB 2.122 43.751 42.059 -0.716 0.000 1.296 93 L HN 0.583 nan 8.230 nan 0.000 0.427 94 S N 0.890 116.570 115.700 -0.034 0.000 2.595 94 S HA 0.964 5.434 4.470 -0.000 0.000 0.281 94 S C -1.394 173.138 174.600 -0.114 0.000 1.117 94 S CA -0.170 57.981 58.200 -0.081 0.000 0.873 94 S CB 2.064 65.137 63.200 -0.212 0.000 1.108 94 S HN 0.850 nan 8.310 nan 0.000 0.477 95 A N 1.537 124.293 122.820 -0.107 0.000 2.597 95 A HA 0.820 5.140 4.320 -0.000 0.000 0.292 95 A C -0.789 176.757 177.584 -0.063 0.000 1.057 95 A CA -0.228 51.763 52.037 -0.076 0.000 0.674 95 A CB 0.884 19.845 19.000 -0.065 0.000 1.278 95 A HN 1.665 nan 8.150 nan 0.000 0.416 96 S N -0.681 114.996 115.700 -0.038 0.000 2.688 96 S HA 0.960 5.430 4.470 -0.000 0.000 0.275 96 S C -0.484 174.109 174.600 -0.012 0.000 1.175 96 S CA 0.060 58.240 58.200 -0.033 0.000 0.818 96 S CB 1.503 64.679 63.200 -0.041 0.000 1.157 96 S HN 2.304 nan 8.310 nan 0.000 0.482 97 T N -2.686 111.857 114.554 -0.019 0.000 2.883 97 T HA 0.861 5.211 4.350 -0.000 0.000 0.301 97 T C 0.329 175.002 174.700 -0.044 0.000 1.158 97 T CA -0.230 61.862 62.100 -0.014 0.000 1.007 97 T CB 1.252 70.120 68.868 -0.001 0.000 1.186 97 T HN 1.272 nan 8.240 nan 0.000 0.499 98 G N 0.041 108.798 108.800 -0.072 0.000 2.710 98 G HA2 0.421 4.381 3.960 -0.000 0.000 0.198 98 G HA3 0.421 4.381 3.960 -0.000 0.000 0.198 98 G C 0.473 175.274 174.900 -0.166 0.000 1.797 98 G CA 0.086 45.115 45.100 -0.117 0.000 0.759 98 G HN 0.718 nan 8.290 nan 0.000 0.808 99 L N -0.407 120.640 121.223 -0.294 0.000 2.202 99 L HA 0.480 4.820 4.340 -0.000 0.000 0.205 99 L C 0.113 176.699 176.870 -0.472 0.000 1.083 99 L CA 0.305 54.880 54.840 -0.442 0.000 0.790 99 L CB -0.528 41.133 42.059 -0.663 0.000 0.942 99 L HN 0.253 nan 8.230 nan 0.000 0.452 100 Y N 1.028 121.291 120.300 -0.061 0.000 2.496 100 Y HA 0.589 5.138 4.550 -0.000 0.000 0.331 100 Y C 0.313 176.212 175.900 -0.002 0.000 1.140 100 Y CA -1.259 56.849 58.100 0.013 0.000 1.166 100 Y CB 0.855 39.368 38.460 0.088 0.000 1.249 100 Y HN -0.043 nan 8.280 nan 0.000 0.479 101 K N 0.498 121.015 120.400 0.195 0.000 2.409 101 K HA 0.755 5.075 4.320 -0.000 0.000 0.252 101 K C -1.480 175.187 176.600 0.112 0.000 1.036 101 K CA -0.952 55.401 56.287 0.110 0.000 0.871 101 K CB 2.797 35.339 32.500 0.069 0.000 1.374 101 K HN 0.862 nan 8.250 nan 0.000 0.459 102 E N -1.101 119.150 120.200 0.085 0.000 2.409 102 E HA 0.246 4.596 4.350 -0.000 0.000 0.280 102 E C -1.315 175.331 176.600 0.077 0.000 1.079 102 E CA -1.042 55.410 56.400 0.087 0.000 0.840 102 E CB 1.006 30.765 29.700 0.097 0.000 1.309 102 E HN 0.619 nan 8.360 nan 0.000 0.447 103 T N -0.438 114.169 114.554 0.088 0.000 2.817 103 T HA 0.420 4.770 4.350 -0.000 0.000 0.293 103 T C -0.355 174.407 174.700 0.103 0.000 0.964 103 T CA -0.801 61.349 62.100 0.083 0.000 1.085 103 T CB 0.185 69.105 68.868 0.088 0.000 0.921 103 T HN 0.482 nan 8.240 nan 0.000 0.502 104 N N 2.014 120.760 118.700 0.077 0.000 3.114 104 N HA 0.264 5.004 4.740 -0.000 0.000 0.289 104 N C -0.814 174.744 175.510 0.080 0.000 1.519 104 N CA -0.534 52.565 53.050 0.082 0.000 1.026 104 N CB 0.871 39.374 38.487 0.028 0.000 1.306 104 N HN 0.599 nan 8.380 nan 0.000 0.495 105 T N 1.343 115.975 114.554 0.130 0.000 2.817 105 T HA 0.283 4.633 4.350 -0.000 0.000 0.293 105 T C 0.276 175.082 174.700 0.176 0.000 0.964 105 T CA -0.183 61.988 62.100 0.117 0.000 1.085 105 T CB 0.859 69.801 68.868 0.122 0.000 0.921 105 T HN 0.120 nan 8.240 nan 0.000 0.502 106 I N 4.844 125.484 120.570 0.117 0.000 2.330 106 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 106 I C 0.505 176.797 176.117 0.292 0.000 1.001 106 I CA -0.605 60.816 61.300 0.203 0.000 1.193 106 I CB 1.250 39.291 38.000 0.068 0.000 1.345 106 I HN 0.523 nan 8.210 nan 0.000 0.461 107 L N 4.472 125.895 121.223 0.334 0.000 2.307 107 L HA 0.086 4.426 4.340 -0.000 0.000 0.211 107 L C 0.931 178.049 176.870 0.413 0.000 1.099 107 L CA 0.794 55.830 54.840 0.327 0.000 0.816 107 L CB -0.381 41.799 42.059 0.203 0.000 0.952 107 L HN 0.799 nan 8.230 nan 0.000 0.455 108 S N -2.654 113.337 115.700 0.485 0.000 2.565 108 S HA 0.495 4.965 4.470 -0.000 0.000 0.274 108 S C -2.140 172.874 174.600 0.690 0.000 1.144 108 S CA -0.808 57.689 58.200 0.495 0.000 0.849 108 S CB 1.252 64.627 63.200 0.291 0.000 1.103 108 S HN 0.098 nan 8.310 nan 0.000 0.455 109 W N 2.992 124.585 121.300 0.488 0.000 3.405 109 W HA 0.691 5.351 4.660 -0.000 0.000 0.329 109 W C -1.355 175.426 176.519 0.436 0.000 1.142 109 W CA -0.078 57.585 57.345 0.530 0.000 1.235 109 W CB 1.491 31.345 29.460 0.655 0.000 1.341 109 W HN 1.331 nan 8.180 nan 0.000 0.481 110 S N 4.781 120.634 115.700 0.255 0.000 2.599 110 S HA 0.905 5.375 4.470 -0.000 0.000 0.287 110 S C -1.586 172.820 174.600 -0.322 0.000 1.105 110 S CA -0.655 57.420 58.200 -0.209 0.000 0.899 110 S CB 2.781 65.950 63.200 -0.051 0.000 1.100 110 S HN 0.749 nan 8.310 nan 0.000 0.482 111 F N 0.152 119.489 119.950 -1.022 0.000 2.654 111 F HA 0.699 5.226 4.527 -0.000 0.000 0.308 111 F C -1.520 173.911 175.800 -0.616 0.000 1.108 111 F CA -0.031 57.485 58.000 -0.808 0.000 0.957 111 F CB 2.084 40.359 39.000 -1.208 0.000 1.309 111 F HN 0.785 nan 8.300 nan 0.000 0.446 112 T N 2.924 116.878 114.554 -1.000 0.000 3.172 112 T HA 0.464 4.814 4.350 -0.000 0.000 0.320 112 T C -1.545 172.762 174.700 -0.655 0.000 1.085 112 T CA -0.721 61.067 62.100 -0.520 0.000 1.052 112 T CB 1.538 70.308 68.868 -0.164 0.000 1.107 112 T HN 0.614 nan 8.240 nan 0.000 0.458 113 S N 2.390 117.921 115.700 -0.280 0.000 2.513 113 S HA 0.775 5.245 4.470 -0.000 0.000 0.299 113 S C -1.232 173.365 174.600 -0.005 0.000 1.087 113 S CA -0.734 57.425 58.200 -0.068 0.000 1.012 113 S CB 0.862 64.169 63.200 0.178 0.000 1.044 113 S HN 0.588 nan 8.310 nan 0.000 0.485 114 K N 2.971 123.376 120.400 0.008 0.000 2.468 114 K HA 0.579 4.899 4.320 -0.000 0.000 0.252 114 K C -1.669 174.922 176.600 -0.016 0.000 0.932 114 K CA -0.592 55.684 56.287 -0.017 0.000 0.794 114 K CB 1.797 34.266 32.500 -0.053 0.000 1.241 114 K HN 0.539 nan 8.250 nan 0.000 0.428 115 L N 2.802 124.001 121.223 -0.041 0.000 2.376 115 L HA 0.429 4.769 4.340 -0.000 0.000 0.275 115 L C -0.844 175.987 176.870 -0.064 0.000 0.987 115 L CA -0.882 53.922 54.840 -0.060 0.000 0.828 115 L CB 1.840 43.831 42.059 -0.113 0.000 1.249 115 L HN 0.344 nan 8.230 nan 0.000 0.409 116 K N 2.294 122.658 120.400 -0.061 0.000 2.414 116 K HA 0.385 4.705 4.320 -0.000 0.000 0.251 116 K C -0.512 176.066 176.600 -0.036 0.000 1.037 116 K CA -0.191 56.056 56.287 -0.067 0.000 0.980 116 K CB 1.034 33.487 32.500 -0.079 0.000 1.280 116 K HN 0.469 nan 8.250 nan 0.000 0.451 117 S N 2.451 118.139 115.700 -0.021 0.000 2.584 117 S HA 0.057 4.527 4.470 -0.000 0.000 0.270 117 S C 0.313 174.919 174.600 0.010 0.000 1.346 117 S CA -0.563 57.638 58.200 0.001 0.000 1.018 117 S CB 0.380 63.590 63.200 0.017 0.000 0.899 117 S HN 0.587 nan 8.310 nan 0.000 0.542 118 N N 1.630 120.341 118.700 0.019 0.000 3.103 118 N HA 0.129 4.869 4.740 -0.000 0.000 0.305 118 N C -0.620 174.905 175.510 0.026 0.000 1.232 118 N CA 0.001 53.063 53.050 0.020 0.000 1.190 118 N CB -0.510 37.990 38.487 0.023 0.000 1.461 118 N HN 0.449 nan 8.380 nan 0.000 0.538 119 S N -0.306 115.411 115.700 0.028 0.000 2.967 119 S HA 0.036 4.506 4.470 -0.000 0.000 0.236 119 S C -0.519 174.106 174.600 0.043 0.000 0.804 119 S CA -0.417 57.804 58.200 0.034 0.000 1.223 119 S CB 0.121 63.344 63.200 0.039 0.000 1.268 119 S HN 0.414 nan 8.310 nan 0.000 0.573 120 T N 2.895 117.473 114.554 0.039 0.000 0.541 120 T HA -0.211 4.139 4.350 -0.000 0.000 0.774 120 T C 0.052 174.816 174.700 0.107 0.000 0.992 120 T CA 0.873 63.007 62.100 0.057 0.000 4.077 120 T CB -0.574 68.329 68.868 0.058 0.000 2.303 120 T HN 0.628 nan 8.240 nan 0.000 0.398 121 H N 0.702 119.771 119.070 -0.001 0.000 2.650 121 H HA -0.170 4.386 4.556 -0.000 0.000 0.317 121 H C 0.781 176.112 175.328 0.005 0.000 1.037 121 H CA 1.558 57.605 56.048 -0.001 0.000 1.152 121 H CB -0.307 29.454 29.762 -0.002 0.000 1.395 121 H HN 0.524 nan 8.280 nan 0.000 0.388 122 E N 0.971 121.219 120.200 0.080 0.000 2.424 122 E HA 0.042 4.392 4.350 -0.000 0.000 0.237 122 E C 0.110 176.725 176.600 0.025 0.000 1.381 122 E CA 0.069 56.513 56.400 0.073 0.000 1.587 122 E CB -0.185 29.545 29.700 0.050 0.000 1.398 122 E HN 0.326 nan 8.360 nan 0.000 0.439 123 T N 1.926 116.466 114.554 -0.024 0.000 2.817 123 T HA 0.137 4.487 4.350 -0.000 0.000 0.295 123 T C 0.301 174.998 174.700 -0.005 0.000 0.958 123 T CA -0.079 61.970 62.100 -0.085 0.000 1.157 123 T CB 0.270 68.981 68.868 -0.262 0.000 0.898 123 T HN 0.015 nan 8.240 nan 0.000 0.536 124 N N 1.476 120.175 118.700 -0.003 0.000 2.314 124 N HA 0.782 5.522 4.740 -0.000 0.000 0.304 124 N C -0.842 174.682 175.510 0.023 0.000 1.073 124 N CA -0.604 52.467 53.050 0.035 0.000 0.822 124 N CB 1.975 40.493 38.487 0.052 0.000 1.280 124 N HN 0.790 nan 8.380 nan 0.000 0.489 125 A N 0.680 123.530 122.820 0.051 0.000 2.606 125 A HA 0.759 5.079 4.320 -0.000 0.000 0.293 125 A C -1.946 175.694 177.584 0.093 0.000 1.082 125 A CA -0.488 51.578 52.037 0.048 0.000 0.685 125 A CB 1.262 20.271 19.000 0.015 0.000 1.284 125 A HN 0.521 nan 8.150 nan 0.000 0.408 126 L N 0.856 122.141 121.223 0.105 0.000 2.431 126 L HA 0.864 5.204 4.340 -0.000 0.000 0.266 126 L C -1.170 175.772 176.870 0.119 0.000 0.978 126 L CA -0.061 54.868 54.840 0.149 0.000 0.822 126 L CB 2.093 44.280 42.059 0.213 0.000 1.310 126 L HN 1.003 nan 8.230 nan 0.000 0.409 127 H N 4.125 123.189 119.070 -0.010 0.000 2.947 127 H HA 0.685 5.241 4.556 -0.000 0.000 0.354 127 H C -1.857 173.401 175.328 -0.116 0.000 1.085 127 H CA -0.567 55.401 56.048 -0.133 0.000 1.253 127 H CB 1.278 30.963 29.762 -0.128 0.000 1.757 127 H HN 0.558 nan 8.280 nan 0.000 0.523 128 F N 3.190 122.513 119.950 -1.045 0.000 2.613 128 F HA 0.684 5.211 4.527 -0.000 0.000 0.314 128 F C -1.679 173.443 175.800 -1.129 0.000 1.075 128 F CA -1.418 55.972 58.000 -1.016 0.000 0.945 128 F CB 1.912 40.282 39.000 -1.050 0.000 1.310 128 F HN 0.593 nan 8.300 nan 0.000 0.467 129 M N 3.526 122.743 119.600 -0.639 0.000 2.255 129 M HA 0.565 5.045 4.480 -0.000 0.000 0.275 129 M C -2.629 173.387 176.300 -0.474 0.000 1.050 129 M CA -0.236 54.803 55.300 -0.435 0.000 0.978 129 M CB 1.605 34.093 32.600 -0.186 0.000 1.761 129 M HN 0.676 nan 8.290 nan 0.000 0.479 130 F N 3.949 123.896 119.950 -0.004 0.000 2.449 130 F HA 0.490 5.017 4.527 -0.000 0.000 0.342 130 F C 0.711 176.404 175.800 -0.179 0.000 1.127 130 F CA -0.505 57.380 58.000 -0.192 0.000 0.975 130 F CB 1.344 40.120 39.000 -0.373 0.000 1.146 130 F HN 0.616 nan 8.300 nan 0.000 0.444 131 N N 0.848 119.530 118.700 -0.029 0.000 2.257 131 N HA 0.076 4.816 4.740 -0.000 0.000 0.200 131 N C -0.234 175.251 175.510 -0.042 0.000 1.163 131 N CA 0.306 53.364 53.050 0.013 0.000 0.891 131 N CB 0.734 39.242 38.487 0.036 0.000 1.067 131 N HN 0.558 nan 8.380 nan 0.000 0.497 132 Q N -0.050 119.651 119.800 -0.164 0.000 2.372 132 Q HA 0.406 4.746 4.340 -0.000 0.000 0.273 132 Q C -1.471 174.336 176.000 -0.323 0.000 1.078 132 Q CA -0.446 55.291 55.803 -0.110 0.000 0.806 132 Q CB 2.369 31.100 28.738 -0.011 0.000 1.332 132 Q HN -0.044 nan 8.270 nan 0.000 0.435 133 F N 0.249 120.256 119.950 0.095 0.000 2.518 133 F HA 0.359 4.886 4.527 -0.000 0.000 0.323 133 F C 0.387 176.201 175.800 0.025 0.000 1.129 133 F CA -0.422 57.597 58.000 0.031 0.000 0.920 133 F CB 2.033 41.031 39.000 -0.004 0.000 1.160 133 F HN 0.264 nan 8.300 nan 0.000 0.440 134 S N 2.247 118.047 115.700 0.166 0.000 2.669 134 S HA 0.220 4.689 4.470 -0.000 0.000 0.270 134 S C 1.320 175.971 174.600 0.085 0.000 1.225 134 S CA -0.889 57.371 58.200 0.101 0.000 0.991 134 S CB 1.593 64.832 63.200 0.065 0.000 0.987 134 S HN 0.761 nan 8.310 nan 0.000 0.552 135 K N 0.663 121.095 120.400 0.054 0.000 2.026 135 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 135 K C 0.114 176.725 176.600 0.018 0.000 1.048 135 K CA 1.596 57.903 56.287 0.033 0.000 0.929 135 K CB -0.055 32.459 32.500 0.023 0.000 0.713 135 K HN 0.571 nan 8.250 nan 0.000 0.439 136 D N 0.955 121.363 120.400 0.014 0.000 2.499 136 D HA 0.038 4.678 4.640 -0.000 0.000 0.225 136 D C -1.234 175.063 176.300 -0.005 0.000 1.124 136 D CA -0.285 53.713 54.000 -0.004 0.000 0.938 136 D CB 0.907 41.700 40.800 -0.012 0.000 1.014 136 D HN 0.015 nan 8.370 nan 0.000 0.517 137 Q N 2.854 122.650 119.800 -0.006 0.000 2.810 137 Q HA 0.173 4.512 4.340 -0.000 0.000 0.236 137 Q C 0.672 176.636 176.000 -0.060 0.000 1.278 137 Q CA -0.165 55.633 55.803 -0.008 0.000 1.065 137 Q CB 0.324 29.072 28.738 0.017 0.000 1.364 137 Q HN 0.298 nan 8.270 nan 0.000 0.570 138 K N 0.577 120.923 120.400 -0.090 0.000 2.362 138 K HA -0.169 4.151 4.320 -0.000 0.000 0.202 138 K C 0.241 176.659 176.600 -0.302 0.000 1.045 138 K CA 1.401 57.576 56.287 -0.187 0.000 0.936 138 K CB 0.230 32.613 32.500 -0.195 0.000 0.747 138 K HN 0.588 nan 8.250 nan 0.000 0.467 139 D N -0.237 120.042 120.400 -0.201 0.000 2.328 139 D HA 0.031 4.671 4.640 -0.000 0.000 0.221 139 D C 0.165 176.334 176.300 -0.220 0.000 1.072 139 D CA 0.113 53.948 54.000 -0.274 0.000 0.850 139 D CB 0.051 40.758 40.800 -0.155 0.000 0.922 139 D HN 0.042 nan 8.370 nan 0.000 0.516 140 L N 0.349 121.506 121.223 -0.111 0.000 2.362 140 L HA 0.480 4.820 4.340 -0.000 0.000 0.271 140 L C -0.386 176.497 176.870 0.022 0.000 1.002 140 L CA -1.091 53.727 54.840 -0.036 0.000 0.818 140 L CB 2.636 44.662 42.059 -0.055 0.000 1.298 140 L HN -0.166 nan 8.230 nan 0.000 0.420 141 I N 3.899 124.499 120.570 0.051 0.000 2.312 141 I HA 0.302 4.471 4.170 -0.000 0.000 0.290 141 I C -0.591 175.534 176.117 0.014 0.000 1.008 141 I CA -0.360 60.969 61.300 0.049 0.000 1.226 141 I CB 1.188 39.210 38.000 0.037 0.000 1.371 141 I HN 0.313 nan 8.210 nan 0.000 0.468 142 L N 7.417 128.637 121.223 -0.005 0.000 2.272 142 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 142 L C -0.310 176.546 176.870 -0.024 0.000 1.032 142 L CA -0.489 54.335 54.840 -0.026 0.000 0.810 142 L CB 1.141 43.176 42.059 -0.041 0.000 1.205 142 L HN 0.573 nan 8.230 nan 0.000 0.422 143 Q N 1.637 121.420 119.800 -0.028 0.000 2.301 143 Q HA 0.666 5.006 4.340 -0.000 0.000 0.267 143 Q C 0.549 176.521 176.000 -0.047 0.000 1.035 143 Q CA -0.250 55.533 55.803 -0.034 0.000 0.856 143 Q CB 2.461 31.179 28.738 -0.033 0.000 1.337 143 Q HN 0.792 nan 8.270 nan 0.000 0.450 144 G N 1.743 110.514 108.800 -0.048 0.000 2.566 144 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.280 144 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.280 144 G C -0.148 174.725 174.900 -0.046 0.000 1.225 144 G CA 0.244 45.314 45.100 -0.051 0.000 0.966 144 G HN 0.781 nan 8.290 nan 0.000 0.560 145 D N 1.829 122.200 120.400 -0.048 0.000 2.328 145 D HA 0.393 5.033 4.640 -0.000 0.000 0.226 145 D C 1.430 177.701 176.300 -0.049 0.000 1.066 145 D CA 0.859 54.833 54.000 -0.043 0.000 0.861 145 D CB -0.191 40.586 40.800 -0.038 0.000 0.912 145 D HN 0.859 nan 8.370 nan 0.000 0.521 146 A N 1.222 124.007 122.820 -0.060 0.000 2.498 146 A HA 0.414 4.734 4.320 -0.000 0.000 0.239 146 A C 0.840 178.381 177.584 -0.072 0.000 1.068 146 A CA 0.167 52.158 52.037 -0.076 0.000 0.766 146 A CB 0.186 19.131 19.000 -0.091 0.000 1.003 146 A HN 0.193 nan 8.150 nan 0.000 0.497 147 T N -1.085 113.419 114.554 -0.083 0.000 2.843 147 T HA 0.823 5.172 4.350 -0.000 0.000 0.302 147 T C -0.295 174.350 174.700 -0.093 0.000 1.232 147 T CA -0.026 62.032 62.100 -0.069 0.000 1.009 147 T CB 1.556 70.399 68.868 -0.042 0.000 1.254 147 T HN 1.483 nan 8.240 nan 0.000 0.504 148 T N -3.153 111.364 114.554 -0.062 0.000 2.804 148 T HA 0.763 5.112 4.350 -0.000 0.000 0.290 148 T C 1.066 175.780 174.700 0.024 0.000 1.099 148 T CA -0.018 62.056 62.100 -0.044 0.000 1.011 148 T CB 1.115 69.964 68.868 -0.031 0.000 1.291 148 T HN 2.233 nan 8.240 nan 0.000 0.523 149 G N 0.881 109.731 108.800 0.084 0.000 2.268 149 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.240 149 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.240 149 G C 0.425 175.369 174.900 0.074 0.000 1.010 149 G CA 0.533 45.683 45.100 0.082 0.000 0.618 149 G HN 1.881 nan 8.290 nan 0.000 0.516 150 T N -0.149 114.440 114.554 0.059 0.000 2.771 150 T HA 0.434 4.784 4.350 -0.000 0.000 0.277 150 T C 0.560 175.305 174.700 0.076 0.000 0.919 150 T CA 0.767 62.899 62.100 0.054 0.000 1.163 150 T CB 0.292 69.182 68.868 0.036 0.000 0.876 150 T HN 0.758 nan 8.240 nan 0.000 0.545 151 D N 2.174 122.617 120.400 0.073 0.000 3.077 151 D HA -0.175 4.465 4.640 -0.000 0.000 0.217 151 D C 1.174 177.539 176.300 0.109 0.000 1.162 151 D CA 1.761 55.809 54.000 0.080 0.000 0.943 151 D CB -1.575 39.271 40.800 0.077 0.000 1.122 151 D HN 1.338 nan 8.370 nan 0.000 0.413 152 G N -1.330 107.548 108.800 0.130 0.000 2.136 152 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.242 152 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.242 152 G C 0.071 175.157 174.900 0.309 0.000 0.989 152 G CA 0.205 45.415 45.100 0.183 0.000 0.682 152 G HN 0.459 nan 8.290 nan 0.000 0.522 153 N N -0.747 118.106 118.700 0.254 0.000 2.525 153 N HA 0.732 5.472 4.740 -0.000 0.000 0.288 153 N C -0.673 174.858 175.510 0.035 0.000 1.242 153 N CA -0.727 52.486 53.050 0.271 0.000 0.905 153 N CB 1.619 40.206 38.487 0.167 0.000 1.258 153 N HN 0.324 nan 8.380 nan 0.000 0.551 154 L N 0.804 121.898 121.223 -0.215 0.000 2.313 154 L HA 0.397 4.737 4.340 -0.000 0.000 0.283 154 L C -0.679 176.081 176.870 -0.183 0.000 1.013 154 L CA -0.257 54.332 54.840 -0.419 0.000 0.816 154 L CB 0.803 42.327 42.059 -0.891 0.000 1.236 154 L HN 0.301 nan 8.230 nan 0.000 0.419 155 E N 6.195 126.318 120.200 -0.128 0.000 2.073 155 E HA 0.214 4.564 4.350 -0.000 0.000 0.269 155 E C 0.712 177.260 176.600 -0.087 0.000 0.917 155 E CA -0.190 56.170 56.400 -0.067 0.000 0.757 155 E CB 1.560 31.240 29.700 -0.033 0.000 1.111 155 E HN 0.763 nan 8.360 nan 0.000 0.410 156 L N 1.318 122.489 121.223 -0.086 0.000 2.291 156 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 156 L C 1.282 178.113 176.870 -0.065 0.000 1.120 156 L CA 1.030 55.813 54.840 -0.094 0.000 0.799 156 L CB -0.248 41.749 42.059 -0.103 0.000 0.925 156 L HN 0.408 nan 8.230 nan 0.000 0.446 157 T N -4.066 110.463 114.554 -0.042 0.000 2.888 157 T HA 0.417 4.767 4.350 -0.000 0.000 0.288 157 T C 0.058 174.746 174.700 -0.020 0.000 1.063 157 T CA -1.067 61.015 62.100 -0.031 0.000 1.010 157 T CB 1.787 70.643 68.868 -0.020 0.000 1.214 157 T HN -0.178 nan 8.240 nan 0.000 0.533 158 R N 0.492 120.982 120.500 -0.017 0.000 2.585 158 R HA 0.441 4.781 4.340 -0.000 0.000 0.275 158 R C -0.863 175.437 176.300 0.001 0.000 1.018 158 R CA 0.047 56.141 56.100 -0.010 0.000 1.072 158 R CB 0.137 30.430 30.300 -0.012 0.000 0.953 158 R HN 0.603 nan 8.270 nan 0.000 0.419 159 V N 2.011 121.927 119.914 0.004 0.000 2.697 159 V HA 0.135 4.255 4.120 -0.000 0.000 0.300 159 V C 0.184 176.285 176.094 0.011 0.000 1.115 159 V CA -1.016 61.292 62.300 0.013 0.000 0.912 159 V CB 1.899 33.734 31.823 0.019 0.000 1.024 159 V HN 0.918 nan 8.190 nan 0.000 0.431 160 S N 2.799 118.507 115.700 0.013 0.000 2.626 160 S HA 0.254 4.724 4.470 -0.000 0.000 0.257 160 S C 1.391 176.000 174.600 0.014 0.000 1.288 160 S CA 0.110 58.317 58.200 0.012 0.000 0.980 160 S CB 0.864 64.071 63.200 0.011 0.000 0.975 160 S HN 0.686 nan 8.310 nan 0.000 0.577 161 S N 2.173 117.881 115.700 0.013 0.000 2.368 161 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 161 S C 1.680 176.290 174.600 0.018 0.000 1.030 161 S CA 1.583 59.792 58.200 0.014 0.000 0.999 161 S CB -0.959 62.248 63.200 0.012 0.000 0.844 161 S HN 0.906 nan 8.310 nan 0.000 0.459 162 N N 1.464 120.174 118.700 0.017 0.000 2.585 162 N HA 0.081 4.821 4.740 -0.000 0.000 0.188 162 N C 1.098 176.622 175.510 0.024 0.000 1.102 162 N CA 0.911 53.973 53.050 0.019 0.000 0.920 162 N CB -0.826 37.672 38.487 0.018 0.000 0.963 162 N HN 0.461 nan 8.380 nan 0.000 0.447 163 G N -0.990 107.825 108.800 0.025 0.000 2.159 163 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 163 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 163 G C -0.051 174.869 174.900 0.034 0.000 0.977 163 G CA 0.411 45.529 45.100 0.030 0.000 0.652 163 G HN 0.811 nan 8.290 nan 0.000 0.531 164 S N 0.944 116.662 115.700 0.030 0.000 2.554 164 S HA 0.774 5.244 4.470 -0.000 0.000 0.278 164 S C -1.626 172.994 174.600 0.033 0.000 1.242 164 S CA -1.175 57.046 58.200 0.034 0.000 1.051 164 S CB 2.848 66.068 63.200 0.032 0.000 0.986 164 S HN 0.340 nan 8.310 nan 0.000 0.502 165 P HA 0.151 nan 4.420 nan 0.000 0.273 165 P C -0.957 176.360 177.300 0.029 0.000 1.250 165 P CA -0.246 62.877 63.100 0.037 0.000 0.793 165 P CB 0.467 32.198 31.700 0.051 0.000 1.011 166 Q N -0.543 119.270 119.800 0.020 0.000 2.399 166 Q HA 0.559 4.899 4.340 -0.000 0.000 0.276 166 Q C 0.277 176.279 176.000 0.003 0.000 1.098 166 Q CA -0.747 55.062 55.803 0.009 0.000 0.827 166 Q CB 2.285 31.023 28.738 -0.001 0.000 1.386 166 Q HN 0.577 nan 8.270 nan 0.000 0.443 167 G N -0.276 108.517 108.800 -0.010 0.000 2.502 167 G HA2 0.339 4.299 3.960 -0.000 0.000 0.305 167 G HA3 0.339 4.299 3.960 -0.000 0.000 0.305 167 G C -0.390 174.487 174.900 -0.039 0.000 1.190 167 G CA -0.445 44.637 45.100 -0.029 0.000 0.933 167 G HN 0.574 nan 8.290 nan 0.000 0.503 168 S N -1.294 114.374 115.700 -0.053 0.000 3.356 168 S HA -0.139 4.331 4.470 -0.000 0.000 0.376 168 S C 0.254 174.829 174.600 -0.042 0.000 0.924 168 S CA 1.042 59.211 58.200 -0.052 0.000 1.316 168 S CB -1.236 61.932 63.200 -0.054 0.000 0.922 168 S HN 1.145 nan 8.310 nan 0.000 0.553 169 S N 0.616 116.292 115.700 -0.039 0.000 2.541 169 S HA 0.790 5.260 4.470 -0.000 0.000 0.280 169 S C -0.602 173.972 174.600 -0.044 0.000 1.112 169 S CA -0.418 57.760 58.200 -0.037 0.000 0.925 169 S CB 1.519 64.702 63.200 -0.028 0.000 1.067 169 S HN 0.762 nan 8.310 nan 0.000 0.479 170 V N 1.540 121.424 119.914 -0.051 0.000 2.686 170 V HA 0.985 5.105 4.120 -0.000 0.000 0.306 170 V C 0.222 176.275 176.094 -0.069 0.000 1.065 170 V CA -0.499 61.761 62.300 -0.066 0.000 0.894 170 V CB 1.128 32.906 31.823 -0.076 0.000 1.004 170 V HN 1.124 nan 8.190 nan 0.000 0.424 171 G N 3.389 112.142 108.800 -0.079 0.000 2.766 171 G HA2 0.763 4.723 3.960 -0.000 0.000 0.297 171 G HA3 0.763 4.723 3.960 -0.000 0.000 0.297 171 G C -1.291 173.557 174.900 -0.086 0.000 1.431 171 G CA -0.931 44.123 45.100 -0.077 0.000 1.042 171 G HN 0.740 nan 8.290 nan 0.000 0.542 172 R N -0.101 120.356 120.500 -0.072 0.000 2.905 172 R HA 0.908 5.248 4.340 -0.000 0.000 0.260 172 R C -0.755 175.525 176.300 -0.034 0.000 1.086 172 R CA -0.876 55.201 56.100 -0.039 0.000 0.978 172 R CB 2.419 32.727 30.300 0.013 0.000 1.215 172 R HN 0.897 nan 8.270 nan 0.000 0.480 173 A N 1.188 123.996 122.820 -0.021 0.000 2.459 173 A HA 0.680 5.000 4.320 -0.000 0.000 0.296 173 A C -1.692 175.912 177.584 0.034 0.000 1.039 173 A CA -0.549 51.476 52.037 -0.019 0.000 0.698 173 A CB 0.971 19.920 19.000 -0.085 0.000 1.261 173 A HN 0.343 nan 8.150 nan 0.000 0.405 174 L N 1.402 122.677 121.223 0.087 0.000 2.354 174 L HA 0.648 4.988 4.340 -0.000 0.000 0.264 174 L C -0.342 176.634 176.870 0.175 0.000 1.008 174 L CA -0.412 54.489 54.840 0.100 0.000 0.819 174 L CB 1.418 43.492 42.059 0.024 0.000 1.339 174 L HN 0.696 nan 8.230 nan 0.000 0.420 175 F N 0.248 120.200 119.950 0.003 0.000 2.429 175 F HA 0.117 4.644 4.527 -0.000 0.000 0.348 175 F C 1.047 176.828 175.800 -0.031 0.000 1.109 175 F CA 0.029 57.951 58.000 -0.130 0.000 1.232 175 F CB 0.620 39.419 39.000 -0.335 0.000 1.157 175 F HN 0.489 nan 8.300 nan 0.000 0.564 176 Y N 4.182 124.032 120.300 -0.750 0.000 2.128 176 Y HA 0.013 4.563 4.550 -0.000 0.000 0.284 176 Y C 1.172 176.871 175.900 -0.334 0.000 1.154 176 Y CA 1.457 59.266 58.100 -0.485 0.000 1.149 176 Y CB -0.557 37.602 38.460 -0.501 0.000 0.976 176 Y HN 0.543 nan 8.280 nan 0.000 0.505 177 A N 1.203 123.826 122.820 -0.329 0.000 2.366 177 A HA 0.381 4.701 4.320 -0.000 0.000 0.272 177 A C -2.380 175.292 177.584 0.147 0.000 1.135 177 A CA -1.394 50.634 52.037 -0.015 0.000 0.804 177 A CB -0.380 18.727 19.000 0.179 0.000 1.064 177 A HN 0.182 nan 8.150 nan 0.000 0.499 178 P HA 0.286 nan 4.420 nan 0.000 0.270 178 P C -0.834 176.728 177.300 0.438 0.000 1.223 178 P CA -0.109 63.129 63.100 0.231 0.000 0.785 178 P CB 0.691 32.483 31.700 0.154 0.000 0.923 179 V N 1.838 121.971 119.914 0.364 0.000 2.487 179 V HA 0.177 4.297 4.120 -0.000 0.000 0.298 179 V C -0.074 175.933 176.094 -0.145 0.000 1.028 179 V CA -0.493 61.926 62.300 0.198 0.000 0.860 179 V CB 1.138 33.032 31.823 0.118 0.000 0.991 179 V HN 0.575 nan 8.190 nan 0.000 0.427 180 H N 4.011 122.652 119.070 -0.716 0.000 3.067 180 H HA 0.205 4.761 4.556 -0.000 0.000 0.265 180 H C 0.836 175.866 175.328 -0.497 0.000 1.234 180 H CA -0.435 54.860 56.048 -1.255 0.000 1.452 180 H CB 0.910 29.902 29.762 -1.282 0.000 1.527 180 H HN 0.668 nan 8.280 nan 0.000 0.486 181 I N 6.501 126.943 120.570 -0.213 0.000 2.876 181 I HA 0.005 4.175 4.170 -0.000 0.000 0.264 181 I C -0.242 175.973 176.117 0.162 0.000 1.204 181 I CA 0.412 61.728 61.300 0.028 0.000 1.485 181 I CB 0.080 38.146 38.000 0.110 0.000 1.103 181 I HN 0.570 nan 8.210 nan 0.000 0.446 182 W N -0.343 120.889 121.300 -0.112 0.000 3.153 182 W HA 0.564 5.224 4.660 -0.000 0.000 0.316 182 W C -1.354 175.061 176.519 -0.175 0.000 1.255 182 W CA -0.832 56.450 57.345 -0.105 0.000 1.192 182 W CB 0.452 29.925 29.460 0.022 0.000 1.400 182 W HN -0.126 nan 8.180 nan 0.000 0.568 183 E N 0.496 120.841 120.200 0.241 0.000 2.390 183 E HA 0.384 4.734 4.350 -0.000 0.000 0.277 183 E C -0.009 176.802 176.600 0.353 0.000 0.939 183 E CA -0.490 56.004 56.400 0.157 0.000 0.769 183 E CB 2.774 32.406 29.700 -0.115 0.000 1.251 183 E HN 0.330 nan 8.360 nan 0.000 0.450 184 S N 0.548 116.448 115.700 0.335 0.000 2.349 184 S HA -0.154 4.316 4.470 -0.000 0.000 0.216 184 S C 1.184 175.867 174.600 0.139 0.000 1.033 184 S CA 1.451 59.803 58.200 0.253 0.000 1.021 184 S CB -0.312 63.019 63.200 0.218 0.000 0.968 184 S HN 0.654 nan 8.310 nan 0.000 0.426 185 S N 1.654 117.418 115.700 0.107 0.000 3.870 185 S HA 0.533 5.003 4.470 -0.000 0.000 0.198 185 S C -0.150 174.481 174.600 0.051 0.000 1.336 185 S CA -0.364 57.877 58.200 0.069 0.000 1.049 185 S CB -0.686 62.551 63.200 0.062 0.000 1.412 185 S HN 0.477 nan 8.310 nan 0.000 0.448 186 A N 1.057 123.910 122.820 0.054 0.000 2.331 186 A HA 0.696 5.016 4.320 -0.000 0.000 0.320 186 A C 0.724 178.319 177.584 0.018 0.000 1.138 186 A CA -0.837 51.218 52.037 0.030 0.000 0.790 186 A CB 1.363 20.389 19.000 0.043 0.000 1.206 186 A HN 0.372 nan 8.150 nan 0.000 0.470 187 V N 1.964 121.878 119.914 -0.001 0.000 2.535 187 V HA 0.039 4.159 4.120 -0.000 0.000 0.246 187 V C 0.306 176.384 176.094 -0.026 0.000 1.045 187 V CA 1.265 63.558 62.300 -0.013 0.000 1.058 187 V CB -0.034 31.778 31.823 -0.018 0.000 0.689 187 V HN 0.641 nan 8.190 nan 0.000 0.461 188 V N -0.157 119.739 119.914 -0.031 0.000 2.653 188 V HA 0.789 4.909 4.120 -0.000 0.000 0.298 188 V C -0.639 175.437 176.094 -0.030 0.000 1.097 188 V CA -0.483 61.790 62.300 -0.046 0.000 0.908 188 V CB 1.363 33.146 31.823 -0.067 0.000 1.024 188 V HN 0.217 nan 8.190 nan 0.000 0.435 189 A N 3.562 126.380 122.820 -0.004 0.000 2.331 189 A HA 1.013 5.333 4.320 -0.000 0.000 0.320 189 A C -0.071 177.549 177.584 0.059 0.000 1.138 189 A CA -0.128 51.941 52.037 0.053 0.000 0.790 189 A CB 1.635 20.718 19.000 0.139 0.000 1.206 189 A HN 1.450 nan 8.150 nan 0.000 0.470 190 S N 0.893 116.634 115.700 0.068 0.000 2.579 190 S HA 0.903 5.373 4.470 -0.000 0.000 0.272 190 S C -0.856 173.815 174.600 0.118 0.000 1.141 190 S CA -0.644 57.572 58.200 0.028 0.000 0.843 190 S CB 1.430 64.567 63.200 -0.104 0.000 1.122 190 S HN 1.865 nan 8.310 nan 0.000 0.468 191 F N -0.969 118.987 119.950 0.010 0.000 2.641 191 F HA 0.866 5.393 4.527 -0.000 0.000 0.308 191 F C -1.376 174.322 175.800 -0.170 0.000 1.105 191 F CA -0.804 57.095 58.000 -0.169 0.000 0.964 191 F CB 1.289 40.239 39.000 -0.082 0.000 1.294 191 F HN 0.933 nan 8.300 nan 0.000 0.442 192 E N 2.473 122.610 120.200 -0.105 0.000 2.321 192 E HA 0.806 5.156 4.350 -0.000 0.000 0.278 192 E C -2.060 174.486 176.600 -0.090 0.000 0.902 192 E CA -1.309 55.049 56.400 -0.070 0.000 0.758 192 E CB 2.188 31.818 29.700 -0.117 0.000 1.213 192 E HN 1.165 nan 8.360 nan 0.000 0.426 193 A N 2.356 125.211 122.820 0.060 0.000 2.401 193 A HA 0.799 5.119 4.320 -0.000 0.000 0.310 193 A C -0.738 176.942 177.584 0.160 0.000 1.075 193 A CA -0.585 51.530 52.037 0.130 0.000 0.746 193 A CB 2.137 21.200 19.000 0.105 0.000 1.277 193 A HN 0.574 nan 8.150 nan 0.000 0.425 194 T N 1.164 115.895 114.554 0.296 0.000 2.906 194 T HA 0.810 5.160 4.350 -0.000 0.000 0.295 194 T C -1.097 173.919 174.700 0.526 0.000 1.061 194 T CA -0.235 62.000 62.100 0.225 0.000 1.000 194 T CB 1.205 70.149 68.868 0.127 0.000 1.103 194 T HN 1.310 nan 8.240 nan 0.000 0.486 195 F N -1.307 118.712 119.950 0.116 0.000 2.690 195 F HA 0.630 5.157 4.527 -0.000 0.000 0.311 195 F C -0.617 175.258 175.800 0.124 0.000 1.111 195 F CA -1.177 56.950 58.000 0.213 0.000 1.003 195 F CB 0.543 39.667 39.000 0.207 0.000 1.283 195 F HN 0.599 nan 8.300 nan 0.000 0.442 196 T N 1.079 115.783 114.554 0.250 0.000 2.824 196 T HA 0.818 5.168 4.350 -0.000 0.000 0.280 196 T C -0.864 173.966 174.700 0.217 0.000 0.995 196 T CA -0.492 61.619 62.100 0.019 0.000 1.009 196 T CB 1.406 70.269 68.868 -0.008 0.000 0.955 196 T HN 0.964 nan 8.240 nan 0.000 0.452 197 F N 1.476 121.497 119.950 0.118 0.000 2.620 197 F HA 0.855 5.382 4.527 -0.000 0.000 0.320 197 F C -1.408 174.485 175.800 0.155 0.000 1.069 197 F CA -2.085 56.021 58.000 0.177 0.000 0.953 197 F CB 1.506 40.642 39.000 0.226 0.000 1.322 197 F HN 0.555 nan 8.300 nan 0.000 0.479 198 L N 3.577 125.030 121.223 0.384 0.000 2.490 198 L HA 0.527 4.867 4.340 -0.000 0.000 0.256 198 L C -1.587 175.486 176.870 0.338 0.000 1.089 198 L CA -0.840 54.172 54.840 0.288 0.000 0.916 198 L CB 0.608 42.769 42.059 0.171 0.000 1.188 198 L HN 0.697 nan 8.230 nan 0.000 0.476 199 I N 4.140 124.984 120.570 0.457 0.000 2.322 199 I HA 0.272 4.441 4.170 -0.000 0.000 0.292 199 I C 0.203 176.451 176.117 0.219 0.000 1.060 199 I CA -0.100 61.395 61.300 0.325 0.000 1.309 199 I CB 0.621 38.841 38.000 0.366 0.000 1.415 199 I HN 0.552 nan 8.210 nan 0.000 0.492 200 K N 5.062 125.554 120.400 0.154 0.000 2.292 200 K HA 0.474 4.794 4.320 -0.000 0.000 0.257 200 K C -1.005 175.647 176.600 0.088 0.000 0.940 200 K CA -0.393 55.958 56.287 0.108 0.000 0.811 200 K CB 1.814 34.372 32.500 0.095 0.000 1.120 200 K HN 0.473 nan 8.250 nan 0.000 0.428 201 S N 5.015 120.757 115.700 0.070 0.000 2.774 201 S HA 0.382 4.852 4.470 -0.000 0.000 0.297 201 S C -2.225 172.410 174.600 0.058 0.000 1.143 201 S CA -1.572 56.669 58.200 0.068 0.000 1.090 201 S CB 1.368 64.608 63.200 0.066 0.000 1.019 201 S HN 0.522 nan 8.310 nan 0.000 0.482 202 P HA -0.006 nan 4.420 nan 0.000 0.218 202 P C 0.756 178.087 177.300 0.053 0.000 1.152 202 P CA 0.640 63.769 63.100 0.049 0.000 0.826 202 P CB 0.046 31.774 31.700 0.046 0.000 0.790 203 D N -1.174 119.269 120.400 0.072 0.000 2.352 203 D HA -0.007 4.632 4.640 -0.000 0.000 0.232 203 D C 0.246 176.599 176.300 0.089 0.000 1.055 203 D CA 0.358 54.409 54.000 0.084 0.000 0.891 203 D CB -0.536 40.336 40.800 0.121 0.000 0.897 203 D HN -0.046 nan 8.370 nan 0.000 0.529 204 S N -0.702 115.041 115.700 0.073 0.000 3.017 204 S HA -0.277 4.193 4.470 -0.000 0.000 0.283 204 S C 0.046 174.709 174.600 0.105 0.000 1.304 204 S CA 1.286 59.525 58.200 0.065 0.000 1.224 204 S CB -1.757 61.470 63.200 0.045 0.000 1.480 204 S HN 0.719 nan 8.310 nan 0.000 0.698 205 H N 1.238 120.289 119.070 -0.031 0.000 2.645 205 H HA 0.452 5.007 4.556 -0.000 0.000 0.257 205 H C -2.885 172.446 175.328 0.005 0.000 1.269 205 H CA -1.753 54.234 56.048 -0.100 0.000 1.409 205 H CB 0.720 30.301 29.762 -0.301 0.000 1.434 205 H HN 0.103 nan 8.280 nan 0.000 0.505 206 P HA 0.408 nan 4.420 nan 0.000 0.271 206 P C -1.258 176.100 177.300 0.096 0.000 1.218 206 P CA -0.252 62.871 63.100 0.038 0.000 0.780 206 P CB 1.304 33.007 31.700 0.005 0.000 0.901 207 A N 1.921 124.820 122.820 0.132 0.000 2.590 207 A HA 0.399 4.718 4.320 -0.000 0.000 0.309 207 A C -0.764 176.873 177.584 0.087 0.000 1.039 207 A CA -0.339 51.785 52.037 0.144 0.000 0.824 207 A CB 0.296 19.373 19.000 0.129 0.000 1.247 207 A HN 0.419 nan 8.150 nan 0.000 0.394 208 D N 0.075 120.516 120.400 0.069 0.000 2.480 208 D HA 0.465 5.105 4.640 -0.000 0.000 0.243 208 D C 0.611 176.965 176.300 0.090 0.000 1.120 208 D CA 1.345 55.397 54.000 0.087 0.000 0.835 208 D CB 1.269 42.093 40.800 0.041 0.000 1.204 208 D HN 1.567 nan 8.370 nan 0.000 0.513 209 G N 0.018 108.857 108.800 0.065 0.000 2.359 209 G HA2 0.193 4.153 3.960 -0.000 0.000 0.314 209 G HA3 0.193 4.153 3.960 -0.000 0.000 0.314 209 G C -1.703 173.197 174.900 0.001 0.000 1.364 209 G CA -0.971 44.160 45.100 0.052 0.000 0.978 209 G HN 0.014 nan 8.290 nan 0.000 0.615 210 I N 0.215 120.761 120.570 -0.040 0.000 2.689 210 I HA 0.781 4.951 4.170 -0.000 0.000 0.299 210 I C 0.349 176.423 176.117 -0.071 0.000 1.059 210 I CA -0.972 60.279 61.300 -0.081 0.000 1.055 210 I CB 2.177 40.101 38.000 -0.125 0.000 1.243 210 I HN 1.138 nan 8.210 nan 0.000 0.425 211 A N 4.075 126.850 122.820 -0.075 0.000 2.539 211 A HA 0.728 5.048 4.320 -0.000 0.000 0.296 211 A C -1.715 175.861 177.584 -0.014 0.000 1.073 211 A CA -0.411 51.624 52.037 -0.004 0.000 0.700 211 A CB 1.597 20.606 19.000 0.015 0.000 1.296 211 A HN 0.567 nan 8.150 nan 0.000 0.405 212 F N 2.777 122.685 119.950 -0.070 0.000 2.415 212 F HA 0.756 5.283 4.527 -0.000 0.000 0.348 212 F C -0.839 175.001 175.800 0.066 0.000 1.119 212 F CA -1.250 56.669 58.000 -0.135 0.000 1.069 212 F CB 0.819 39.807 39.000 -0.020 0.000 1.124 212 F HN 0.607 nan 8.300 nan 0.000 0.472 213 F N 5.243 124.685 119.950 -0.847 0.000 2.629 213 F HA 0.844 5.371 4.527 -0.000 0.000 0.316 213 F C -1.923 173.467 175.800 -0.684 0.000 1.081 213 F CA -1.746 55.895 58.000 -0.599 0.000 0.954 213 F CB 1.268 40.053 39.000 -0.360 0.000 1.337 213 F HN 0.256 nan 8.300 nan 0.000 0.474 214 I N 2.391 122.816 120.570 -0.242 0.000 2.499 214 I HA 0.604 4.774 4.170 -0.000 0.000 0.288 214 I C -0.747 175.401 176.117 0.051 0.000 1.048 214 I CA -0.467 60.696 61.300 -0.228 0.000 1.062 214 I CB 2.087 39.992 38.000 -0.160 0.000 1.238 214 I HN 0.923 nan 8.210 nan 0.000 0.426 215 S N 4.100 119.836 115.700 0.061 0.000 2.705 215 S HA 0.515 4.985 4.470 -0.000 0.000 0.280 215 S C -0.993 173.650 174.600 0.071 0.000 1.174 215 S CA -1.146 57.124 58.200 0.116 0.000 0.823 215 S CB 1.474 64.797 63.200 0.205 0.000 1.162 215 S HN 0.628 nan 8.310 nan 0.000 0.487 216 N N 0.448 119.188 118.700 0.066 0.000 2.416 216 N HA 0.107 4.847 4.740 -0.000 0.000 0.246 216 N C 1.269 176.802 175.510 0.039 0.000 1.260 216 N CA -0.353 52.731 53.050 0.055 0.000 0.897 216 N CB 0.313 38.827 38.487 0.044 0.000 1.110 216 N HN 0.694 nan 8.380 nan 0.000 0.439 217 I N -0.019 120.570 120.570 0.032 0.000 2.181 217 I HA -0.326 3.844 4.170 -0.000 0.000 0.247 217 I C 1.249 177.352 176.117 -0.025 0.000 1.081 217 I CA 1.770 63.070 61.300 -0.000 0.000 1.340 217 I CB -0.466 37.521 38.000 -0.022 0.000 1.036 217 I HN 0.633 nan 8.210 nan 0.000 0.417 218 D N 0.315 120.703 120.400 -0.021 0.000 2.460 218 D HA -0.003 4.637 4.640 -0.000 0.000 0.229 218 D C 0.604 176.892 176.300 -0.021 0.000 1.170 218 D CA -0.097 53.885 54.000 -0.031 0.000 0.827 218 D CB -0.167 40.611 40.800 -0.037 0.000 0.973 218 D HN 0.053 nan 8.370 nan 0.000 0.496 219 S N 0.528 116.227 115.700 -0.002 0.000 2.516 219 S HA 0.314 4.784 4.470 -0.000 0.000 0.282 219 S C 0.113 174.695 174.600 -0.030 0.000 1.286 219 S CA -0.399 57.794 58.200 -0.011 0.000 1.066 219 S CB 0.151 63.370 63.200 0.032 0.000 0.884 219 S HN 0.387 nan 8.310 nan 0.000 0.491 220 S N 4.812 120.473 115.700 -0.065 0.000 2.599 220 S HA 0.568 5.038 4.470 -0.000 0.000 0.287 220 S C -0.255 174.275 174.600 -0.117 0.000 1.105 220 S CA -1.089 57.066 58.200 -0.075 0.000 0.899 220 S CB 0.653 63.820 63.200 -0.056 0.000 1.100 220 S HN 0.729 nan 8.310 nan 0.000 0.482 221 I N 2.303 122.801 120.570 -0.120 0.000 2.828 221 I HA 0.091 4.261 4.170 -0.000 0.000 0.292 221 I C -2.079 173.970 176.117 -0.113 0.000 1.206 221 I CA -0.928 60.287 61.300 -0.141 0.000 1.420 221 I CB -0.455 37.476 38.000 -0.115 0.000 1.368 221 I HN 0.444 nan 8.210 nan 0.000 0.556 222 P HA 0.116 nan 4.420 nan 0.000 0.274 222 P C -0.395 176.866 177.300 -0.064 0.000 1.231 222 P CA -0.346 62.703 63.100 -0.085 0.000 0.790 222 P CB 0.601 32.249 31.700 -0.087 0.000 0.951 223 S N 1.035 116.708 115.700 -0.045 0.000 2.552 223 S HA 0.283 4.753 4.470 -0.000 0.000 0.289 223 S C 1.565 176.146 174.600 -0.032 0.000 1.304 223 S CA 1.075 59.253 58.200 -0.036 0.000 1.063 223 S CB -0.662 62.522 63.200 -0.027 0.000 0.848 223 S HN 0.890 nan 8.310 nan 0.000 0.499 224 G N 2.565 111.345 108.800 -0.034 0.000 2.200 224 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 224 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 224 G C 0.700 175.582 174.900 -0.030 0.000 0.993 224 G CA 0.762 45.843 45.100 -0.031 0.000 0.701 224 G HN 1.193 nan 8.290 nan 0.000 0.524 225 S N -0.633 115.043 115.700 -0.040 0.000 2.954 225 S HA 0.360 4.830 4.470 -0.000 0.000 0.234 225 S C 0.951 175.521 174.600 -0.050 0.000 0.978 225 S CA 1.021 59.196 58.200 -0.042 0.000 1.045 225 S CB 0.203 63.355 63.200 -0.080 0.000 0.807 225 S HN 0.615 nan 8.310 nan 0.000 0.508 226 T N 0.887 115.414 114.554 -0.044 0.000 2.729 226 T HA 0.549 4.899 4.350 -0.000 0.000 0.298 226 T C 1.414 176.091 174.700 -0.038 0.000 1.013 226 T CA 0.646 62.718 62.100 -0.047 0.000 0.957 226 T CB 0.012 68.850 68.868 -0.048 0.000 1.130 226 T HN 0.822 nan 8.240 nan 0.000 0.526 227 G N 1.845 110.619 108.800 -0.044 0.000 2.672 227 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.324 227 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.324 227 G C 0.831 175.721 174.900 -0.017 0.000 1.286 227 G CA 1.355 46.428 45.100 -0.045 0.000 1.004 227 G HN 1.052 nan 8.290 nan 0.000 0.548 228 R N 0.760 121.255 120.500 -0.007 0.000 2.377 228 R HA 0.253 4.593 4.340 -0.000 0.000 0.207 228 R C 2.156 178.494 176.300 0.063 0.000 1.075 228 R CA 1.785 57.909 56.100 0.041 0.000 1.035 228 R CB -0.356 29.976 30.300 0.054 0.000 0.857 228 R HN 0.474 nan 8.270 nan 0.000 0.475 229 L N 0.891 122.143 121.223 0.048 0.000 2.592 229 L HA 0.230 4.570 4.340 -0.000 0.000 0.227 229 L C 0.385 177.296 176.870 0.069 0.000 1.127 229 L CA -0.110 54.786 54.840 0.094 0.000 0.884 229 L CB -0.127 41.974 42.059 0.070 0.000 1.065 229 L HN 0.253 nan 8.230 nan 0.000 0.457 230 L N 0.560 121.792 121.223 0.015 0.000 3.970 230 L HA -0.287 4.052 4.340 -0.000 0.000 0.425 230 L C 1.167 177.952 176.870 -0.143 0.000 1.162 230 L CA 0.420 55.236 54.840 -0.040 0.000 0.968 230 L CB -2.577 39.479 42.059 -0.004 0.000 1.896 230 L HN 0.561 nan 8.230 nan 0.000 1.006 231 G N -0.702 108.012 108.800 -0.144 0.000 2.321 231 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.287 231 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.287 231 G C 0.709 175.375 174.900 -0.390 0.000 1.018 231 G CA 0.788 45.756 45.100 -0.220 0.000 0.855 231 G HN 0.522 nan 8.290 nan 0.000 0.507 232 L N -2.771 118.173 121.223 -0.464 0.000 2.624 232 L HA 0.458 4.798 4.340 -0.000 0.000 0.222 232 L C 0.731 177.017 176.870 -0.974 0.000 1.046 232 L CA 0.139 54.442 54.840 -0.895 0.000 0.872 232 L CB 0.228 41.554 42.059 -1.222 0.000 1.190 232 L HN 0.158 nan 8.230 nan 0.000 0.487 233 F N -0.242 119.633 119.950 -0.124 0.000 2.579 233 F HA 0.424 4.951 4.527 -0.000 0.000 0.324 233 F C -1.713 174.044 175.800 -0.071 0.000 1.058 233 F CA -1.989 55.960 58.000 -0.086 0.000 0.944 233 F CB 0.494 39.457 39.000 -0.061 0.000 1.245 233 F HN -0.296 nan 8.300 nan 0.000 0.477 234 P HA 0.073 nan 4.420 nan 0.000 0.239 234 P C -0.921 176.409 177.300 0.051 0.000 1.188 234 P CA 0.750 63.881 63.100 0.051 0.000 0.794 234 P CB 0.400 32.117 31.700 0.029 0.000 0.937 235 D N -1.881 118.563 120.400 0.073 0.000 2.609 235 D HA 0.399 5.039 4.640 -0.000 0.000 0.239 235 D C -0.266 176.040 176.300 0.009 0.000 1.229 235 D CA -1.104 52.915 54.000 0.032 0.000 0.808 235 D CB 0.308 41.116 40.800 0.013 0.000 1.448 235 D HN -0.166 nan 8.370 nan 0.000 0.433 236 A N 0.757 123.568 122.820 -0.015 0.000 2.310 236 A HA 0.121 4.441 4.320 -0.000 0.000 0.230 236 A C 0.330 177.866 177.584 -0.081 0.000 1.294 236 A CA -0.332 51.675 52.037 -0.051 0.000 0.898 236 A CB -1.432 17.553 19.000 -0.026 0.000 0.917 236 A HN 0.519 nan 8.150 nan 0.000 0.491 237 N N 0.000 118.655 118.700 -0.075 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.005 53.050 -0.074 0.000 0.885 237 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667