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 3d4k_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 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.049 52.037 0.019 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 D N 1.706 122.111 120.400 0.008 0.000 2.382 2 D HA 0.466 5.105 4.640 -0.002 0.000 0.240 2 D C -0.316 176.001 176.300 0.028 0.000 1.146 2 D CA 0.988 54.988 54.000 0.001 0.000 0.897 2 D CB 0.792 41.562 40.800 -0.050 0.000 1.197 2 D HN 0.207 nan 8.370 nan 0.000 0.432 3 T N 2.219 116.798 114.554 0.041 0.000 2.772 3 T HA 0.451 4.800 4.350 -0.002 0.000 0.288 3 T C -0.096 174.641 174.700 0.062 0.000 0.994 3 T CA -0.612 61.532 62.100 0.073 0.000 0.951 3 T CB 0.578 69.500 68.868 0.090 0.000 0.933 3 T HN 0.103 nan 8.240 nan 0.000 0.447 4 I N 3.585 124.201 120.570 0.078 0.000 2.509 4 I HA 0.530 4.699 4.170 -0.002 0.000 0.293 4 I C -0.508 175.692 176.117 0.139 0.000 1.020 4 I CA -0.968 60.358 61.300 0.044 0.000 1.088 4 I CB 2.013 39.881 38.000 -0.220 0.000 1.267 4 I HN 0.303 nan 8.210 nan 0.000 0.430 5 V N 4.902 124.889 119.914 0.122 0.000 2.483 5 V HA 0.871 4.989 4.120 -0.002 0.000 0.297 5 V C -0.105 176.080 176.094 0.151 0.000 1.027 5 V CA -0.358 62.034 62.300 0.153 0.000 0.855 5 V CB 1.765 33.669 31.823 0.135 0.000 0.995 5 V HN 0.952 nan 8.190 nan 0.000 0.424 6 A N 4.260 127.194 122.820 0.191 0.000 2.594 6 A HA 0.919 5.238 4.320 -0.002 0.000 0.291 6 A C -1.576 176.147 177.584 0.231 0.000 1.105 6 A CA -0.590 51.565 52.037 0.196 0.000 0.694 6 A CB 2.214 21.299 19.000 0.143 0.000 1.291 6 A HN 0.599 nan 8.150 nan 0.000 0.410 7 V N 2.085 122.165 119.914 0.277 0.000 2.378 7 V HA 0.419 4.538 4.120 -0.002 0.000 0.288 7 V C -0.173 176.023 176.094 0.170 0.000 1.016 7 V CA -0.328 62.114 62.300 0.237 0.000 0.840 7 V CB 1.147 33.151 31.823 0.301 0.000 0.994 7 V HN 0.977 nan 8.190 nan 0.000 0.431 8 E N 5.279 125.536 120.200 0.097 0.000 2.204 8 E HA 0.645 4.994 4.350 -0.002 0.000 0.276 8 E C -1.330 175.226 176.600 -0.073 0.000 0.974 8 E CA -0.945 55.476 56.400 0.036 0.000 0.815 8 E CB 1.922 31.656 29.700 0.057 0.000 1.119 8 E HN 0.366 nan 8.360 nan 0.000 0.393 9 L N 3.132 124.280 121.223 -0.125 0.000 2.426 9 L HA 0.209 4.548 4.340 -0.002 0.000 0.255 9 L C -0.632 176.254 176.870 0.026 0.000 1.080 9 L CA -0.320 54.340 54.840 -0.301 0.000 0.960 9 L CB 0.681 42.419 42.059 -0.534 0.000 1.326 9 L HN 0.622 nan 8.230 nan 0.000 0.441 10 D N 0.564 120.948 120.400 -0.026 0.000 2.352 10 D HA 0.054 4.693 4.640 -0.002 0.000 0.245 10 D C 1.348 177.711 176.300 0.105 0.000 1.224 10 D CA 0.186 54.146 54.000 -0.066 0.000 0.879 10 D CB 1.194 41.703 40.800 -0.485 0.000 1.057 10 D HN 0.562 nan 8.370 nan 0.000 0.491 11 T N 1.239 115.924 114.554 0.219 0.000 3.067 11 T HA -0.027 4.322 4.350 -0.002 0.000 0.257 11 T C 0.672 175.489 174.700 0.195 0.000 1.105 11 T CA 0.229 62.440 62.100 0.186 0.000 1.104 11 T CB -0.112 68.861 68.868 0.173 0.000 0.925 11 T HN 0.349 nan 8.240 nan 0.000 0.498 12 Y N 3.621 123.974 120.300 0.088 0.000 2.328 12 Y HA 0.484 5.033 4.550 -0.002 0.000 0.333 12 Y C -2.818 173.146 175.900 0.106 0.000 0.958 12 Y CA -3.069 55.081 58.100 0.084 0.000 1.167 12 Y CB 1.969 40.488 38.460 0.099 0.000 1.151 12 Y HN -0.045 nan 8.280 nan 0.000 0.470 13 P HA 0.151 nan 4.420 nan 0.000 0.276 13 P C -1.362 175.793 177.300 -0.242 0.000 1.253 13 P CA -0.070 62.902 63.100 -0.212 0.000 0.766 13 P CB 0.696 32.242 31.700 -0.257 0.000 0.845 14 N N 1.515 120.221 118.700 0.011 0.000 3.044 14 N HA 0.077 4.815 4.740 -0.002 0.000 0.254 14 N C 1.393 176.896 175.510 -0.011 0.000 1.253 14 N CA -0.261 52.834 53.050 0.075 0.000 0.944 14 N CB 0.302 38.884 38.487 0.158 0.000 1.217 14 N HN 0.363 nan 8.380 nan 0.000 0.498 15 T N -2.503 112.008 114.554 -0.072 0.000 2.946 15 T HA -0.215 4.134 4.350 -0.002 0.000 0.271 15 T C 1.316 175.981 174.700 -0.058 0.000 1.104 15 T CA 1.152 63.196 62.100 -0.094 0.000 1.114 15 T CB -0.111 68.688 68.868 -0.115 0.000 0.867 15 T HN 0.403 nan 8.240 nan 0.000 0.513 16 D N 2.337 122.721 120.400 -0.027 0.000 2.347 16 D HA -0.058 4.581 4.640 -0.002 0.000 0.215 16 D C 1.491 177.778 176.300 -0.021 0.000 0.976 16 D CA 0.352 54.341 54.000 -0.019 0.000 0.884 16 D CB -0.440 40.359 40.800 -0.000 0.000 0.915 16 D HN 0.798 nan 8.370 nan 0.000 0.526 17 I N -4.930 115.627 120.570 -0.021 0.000 3.707 17 I HA 0.613 4.782 4.170 -0.002 0.000 0.330 17 I C 0.991 177.079 176.117 -0.047 0.000 1.572 17 I CA -0.294 60.989 61.300 -0.028 0.000 1.104 17 I CB 0.714 38.706 38.000 -0.013 0.000 1.240 17 I HN 0.000 nan 8.210 nan 0.000 0.475 18 G N 0.689 109.452 108.800 -0.062 0.000 2.175 18 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.244 18 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.244 18 G C -0.320 174.508 174.900 -0.120 0.000 0.982 18 G CA 0.021 45.071 45.100 -0.083 0.000 0.641 18 G HN 0.489 nan 8.290 nan 0.000 0.527 19 D N 2.065 122.391 120.400 -0.125 0.000 2.302 19 D HA 0.487 5.125 4.640 -0.002 0.000 0.248 19 D C -1.359 174.722 176.300 -0.365 0.000 1.094 19 D CA -1.121 52.740 54.000 -0.231 0.000 0.897 19 D CB 1.468 42.214 40.800 -0.089 0.000 1.200 19 D HN 0.204 nan 8.370 nan 0.000 0.429 20 P HA 0.073 nan 4.420 nan 0.000 0.273 20 P C -0.376 176.474 177.300 -0.750 0.000 1.250 20 P CA -0.439 62.217 63.100 -0.740 0.000 0.793 20 P CB 0.545 31.606 31.700 -1.065 0.000 1.011 21 S N 0.365 115.644 115.700 -0.703 0.000 2.930 21 S HA 0.218 4.687 4.470 -0.002 0.000 0.257 21 S C -0.281 174.169 174.600 -0.250 0.000 1.208 21 S CA -0.085 57.882 58.200 -0.389 0.000 1.233 21 S CB -1.606 61.488 63.200 -0.177 0.000 0.900 21 S HN 0.478 nan 8.310 nan 0.000 0.472 22 Y N -3.904 116.382 120.300 -0.023 0.000 2.687 22 Y HA 0.513 5.062 4.550 -0.001 0.000 0.338 22 Y C -3.689 172.326 175.900 0.191 0.000 1.189 22 Y CA -3.298 54.823 58.100 0.035 0.000 1.097 22 Y CB -0.328 38.154 38.460 0.035 0.000 1.342 22 Y HN -0.185 nan 8.280 nan 0.000 0.461 23 P HA 0.163 nan 4.420 nan 0.000 0.265 23 P C -0.727 176.959 177.300 0.644 0.000 1.187 23 P CA 0.967 64.278 63.100 0.352 0.000 0.766 23 P CB 0.219 31.940 31.700 0.034 0.000 0.820 24 H N 0.967 120.344 119.070 0.513 0.000 2.981 24 H HA 0.565 5.120 4.556 -0.002 0.000 0.327 24 H C -0.910 174.645 175.328 0.378 0.000 1.342 24 H CA -1.111 55.233 56.048 0.495 0.000 1.123 24 H CB 0.572 30.555 29.762 0.368 0.000 1.851 24 H HN 0.289 nan 8.280 nan 0.000 0.531 25 I N -0.794 119.927 120.570 0.251 0.000 2.530 25 I HA 0.892 5.061 4.170 -0.002 0.000 0.297 25 I C -0.191 176.004 176.117 0.129 0.000 1.011 25 I CA -0.845 60.459 61.300 0.006 0.000 1.107 25 I CB 2.214 40.124 38.000 -0.151 0.000 1.285 25 I HN 0.807 nan 8.210 nan 0.000 0.436 26 G N 5.287 114.141 108.800 0.091 0.000 2.684 26 G HA2 0.621 4.580 3.960 -0.002 0.000 0.290 26 G HA3 0.621 4.580 3.960 -0.002 0.000 0.290 26 G C -1.417 173.535 174.900 0.086 0.000 1.425 26 G CA -0.654 44.516 45.100 0.118 0.000 0.822 26 G HN 0.434 nan 8.290 nan 0.000 0.482 27 I N 1.740 122.341 120.570 0.051 0.000 2.330 27 I HA 0.326 4.495 4.170 -0.002 0.000 0.289 27 I C -1.027 175.084 176.117 -0.009 0.000 1.001 27 I CA -1.011 60.319 61.300 0.050 0.000 1.193 27 I CB 1.249 39.277 38.000 0.046 0.000 1.345 27 I HN 0.262 nan 8.210 nan 0.000 0.461 28 D N 7.276 127.723 120.400 0.077 0.000 2.349 28 D HA 0.397 5.036 4.640 -0.002 0.000 0.232 28 D C -0.036 176.341 176.300 0.129 0.000 1.071 28 D CA -0.195 53.856 54.000 0.086 0.000 0.832 28 D CB 2.225 43.159 40.800 0.223 0.000 1.086 28 D HN 0.138 nan 8.370 nan 0.000 0.504 29 I N 2.536 123.138 120.570 0.053 0.000 2.428 29 I HA 0.126 4.295 4.170 -0.002 0.000 0.279 29 I C 0.780 176.957 176.117 0.101 0.000 1.040 29 I CA -0.504 60.859 61.300 0.105 0.000 1.171 29 I CB 0.609 38.669 38.000 0.101 0.000 1.312 29 I HN 0.433 nan 8.210 nan 0.000 0.470 30 K N 1.725 122.248 120.400 0.206 0.000 3.193 30 K HA -0.201 4.118 4.320 -0.002 0.000 0.294 30 K C 0.223 176.859 176.600 0.060 0.000 1.185 30 K CA 0.992 57.416 56.287 0.228 0.000 0.866 30 K CB -0.871 31.705 32.500 0.127 0.000 1.227 30 K HN 0.618 nan 8.250 nan 0.000 0.467 31 S N -0.831 114.718 115.700 -0.251 0.000 2.542 31 S HA 0.298 4.767 4.470 -0.002 0.000 0.276 31 S C 0.199 174.106 174.600 -1.155 0.000 1.148 31 S CA -0.350 57.383 58.200 -0.778 0.000 0.886 31 S CB 2.230 65.224 63.200 -0.344 0.000 1.109 31 S HN 0.111 nan 8.310 nan 0.000 0.458 32 V N 4.302 123.363 119.914 -1.421 0.000 2.970 32 V HA 0.192 4.311 4.120 -0.002 0.000 0.260 32 V C 0.878 176.807 176.094 -0.274 0.000 1.100 32 V CA 1.239 63.114 62.300 -0.708 0.000 1.122 32 V CB -0.492 31.123 31.823 -0.347 0.000 0.721 32 V HN 0.717 nan 8.190 nan 0.000 0.483 33 R N 1.770 122.103 120.500 -0.278 0.000 2.429 33 R HA 0.262 4.601 4.340 -0.002 0.000 0.302 33 R C 0.449 176.668 176.300 -0.136 0.000 1.268 33 R CA -0.045 55.963 56.100 -0.153 0.000 1.090 33 R CB 0.302 30.518 30.300 -0.140 0.000 1.102 33 R HN 0.371 nan 8.270 nan 0.000 0.522 34 S N 2.715 118.367 115.700 -0.080 0.000 2.571 34 S HA -0.059 4.410 4.470 -0.002 0.000 0.298 34 S C 1.235 175.749 174.600 -0.144 0.000 1.280 34 S CA 0.047 58.200 58.200 -0.078 0.000 1.052 34 S CB 0.579 63.783 63.200 0.007 0.000 0.799 34 S HN 0.440 nan 8.310 nan 0.000 0.501 35 K N 1.151 121.391 120.400 -0.266 0.000 2.365 35 K HA 0.178 4.497 4.320 -0.002 0.000 0.197 35 K C 0.400 176.803 176.600 -0.329 0.000 1.042 35 K CA 0.723 56.762 56.287 -0.413 0.000 0.987 35 K CB -0.037 31.881 32.500 -0.971 0.000 0.779 35 K HN 0.487 nan 8.250 nan 0.000 0.484 36 K N 0.099 120.366 120.400 -0.221 0.000 2.557 36 K HA 0.210 4.529 4.320 -0.002 0.000 0.261 36 K C -1.387 175.225 176.600 0.020 0.000 0.932 36 K CA -0.303 55.953 56.287 -0.052 0.000 0.829 36 K CB 1.618 34.132 32.500 0.024 0.000 1.358 36 K HN 0.037 nan 8.250 nan 0.000 0.430 37 T N -0.398 114.197 114.554 0.068 0.000 2.841 37 T HA 0.934 5.282 4.350 -0.002 0.000 0.296 37 T C -1.254 173.543 174.700 0.161 0.000 1.166 37 T CA -0.748 61.433 62.100 0.135 0.000 1.007 37 T CB 1.759 70.708 68.868 0.134 0.000 1.253 37 T HN 0.705 nan 8.240 nan 0.000 0.511 38 A N 1.023 123.979 122.820 0.226 0.000 2.520 38 A HA 0.729 5.048 4.320 -0.002 0.000 0.298 38 A C -0.518 177.248 177.584 0.304 0.000 1.051 38 A CA -1.004 51.159 52.037 0.210 0.000 0.690 38 A CB 1.530 20.615 19.000 0.141 0.000 1.281 38 A HN 1.067 nan 8.150 nan 0.000 0.402 39 K N 0.936 121.457 120.400 0.203 0.000 2.448 39 K HA 0.181 4.499 4.320 -0.002 0.000 0.278 39 K C -1.070 175.688 176.600 0.264 0.000 1.009 39 K CA 0.257 56.602 56.287 0.097 0.000 0.995 39 K CB 0.399 32.680 32.500 -0.366 0.000 0.917 39 K HN 0.652 nan 8.250 nan 0.000 0.481 40 W N 5.493 126.867 121.300 0.123 0.000 2.619 40 W HA 0.318 4.976 4.660 -0.003 0.000 0.327 40 W C -1.210 175.390 176.519 0.136 0.000 1.027 40 W CA -1.113 56.311 57.345 0.131 0.000 1.233 40 W CB 0.870 30.419 29.460 0.148 0.000 1.370 40 W HN 0.485 nan 8.180 nan 0.000 0.453 41 N N 7.243 125.991 118.700 0.080 0.000 3.034 41 N HA 0.036 4.775 4.740 -0.002 0.000 0.265 41 N C 0.195 175.515 175.510 -0.316 0.000 1.166 41 N CA -0.138 52.843 53.050 -0.114 0.000 1.081 41 N CB 0.475 38.977 38.487 0.025 0.000 1.378 41 N HN 0.405 nan 8.380 nan 0.000 0.520 42 M N 1.380 120.475 119.600 -0.843 0.000 2.239 42 M HA 0.005 4.483 4.480 -0.002 0.000 0.348 42 M C -0.257 175.835 176.300 -0.346 0.000 1.239 42 M CA 0.563 55.396 55.300 -0.778 0.000 1.114 42 M CB 0.216 32.084 32.600 -1.220 0.000 1.641 42 M HN 0.305 nan 8.290 nan 0.000 0.453 43 Q N 4.004 123.579 119.800 -0.375 0.000 2.462 43 Q HA 0.225 4.564 4.340 -0.002 0.000 0.247 43 Q C -0.447 175.415 176.000 -0.230 0.000 1.044 43 Q CA -0.495 55.028 55.803 -0.467 0.000 0.803 43 Q CB 0.662 28.862 28.738 -0.896 0.000 1.190 43 Q HN 0.580 nan 8.270 nan 0.000 0.507 44 N N 1.251 119.878 118.700 -0.122 0.000 2.365 44 N HA -0.087 4.652 4.740 -0.002 0.000 0.265 44 N C 0.843 176.338 175.510 -0.025 0.000 1.288 44 N CA 1.925 54.955 53.050 -0.033 0.000 0.869 44 N CB 0.565 39.030 38.487 -0.037 0.000 1.071 44 N HN 0.939 nan 8.380 nan 0.000 0.480 45 G N 2.424 111.244 108.800 0.035 0.000 2.175 45 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.244 45 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.244 45 G C -0.207 174.712 174.900 0.031 0.000 0.982 45 G CA 0.077 45.196 45.100 0.033 0.000 0.641 45 G HN 0.583 nan 8.290 nan 0.000 0.527 46 K N 0.513 120.926 120.400 0.021 0.000 2.156 46 K HA 0.667 4.986 4.320 -0.002 0.000 0.254 46 K C 0.266 176.966 176.600 0.167 0.000 0.950 46 K CA -0.850 55.456 56.287 0.032 0.000 0.849 46 K CB 2.281 34.702 32.500 -0.131 0.000 1.100 46 K HN 0.109 nan 8.250 nan 0.000 0.434 47 V N 2.086 122.065 119.914 0.109 0.000 2.470 47 V HA 0.276 4.395 4.120 -0.002 0.000 0.276 47 V C 0.918 176.965 176.094 -0.080 0.000 1.040 47 V CA -0.080 62.221 62.300 0.003 0.000 1.008 47 V CB 0.740 32.563 31.823 -0.001 0.000 0.990 47 V HN 0.860 nan 8.190 nan 0.000 0.477 48 G N 3.512 111.919 108.800 -0.655 0.000 2.597 48 G HA2 0.699 4.658 3.960 -0.002 0.000 0.317 48 G HA3 0.699 4.658 3.960 -0.002 0.000 0.317 48 G C -0.716 173.565 174.900 -1.031 0.000 1.230 48 G CA -0.475 43.953 45.100 -1.120 0.000 0.996 48 G HN 0.573 nan 8.290 nan 0.000 0.490 49 T N -0.212 114.003 114.554 -0.564 0.000 2.886 49 T HA 0.673 5.022 4.350 -0.002 0.000 0.292 49 T C -0.425 174.174 174.700 -0.168 0.000 1.012 49 T CA -0.134 61.804 62.100 -0.270 0.000 0.982 49 T CB 1.710 70.475 68.868 -0.173 0.000 1.018 49 T HN 0.969 nan 8.240 nan 0.000 0.451 50 A N 2.469 125.097 122.820 -0.320 0.000 2.343 50 A HA 0.709 5.027 4.320 -0.002 0.000 0.316 50 A C -1.077 176.367 177.584 -0.233 0.000 1.104 50 A CA -0.639 51.144 52.037 -0.424 0.000 0.768 50 A CB 0.864 19.276 19.000 -0.980 0.000 1.213 50 A HN 0.996 nan 8.150 nan 0.000 0.456 51 H N 2.196 121.146 119.070 -0.199 0.000 2.609 51 H HA 0.636 5.190 4.556 -0.002 0.000 0.344 51 H C -1.705 173.582 175.328 -0.070 0.000 1.040 51 H CA -0.702 55.280 56.048 -0.111 0.000 1.216 51 H CB 1.013 30.726 29.762 -0.082 0.000 1.529 51 H HN 0.516 nan 8.280 nan 0.000 0.519 52 I N 6.658 127.152 120.570 -0.127 0.000 2.509 52 I HA 0.311 4.480 4.170 -0.002 0.000 0.293 52 I C -0.311 175.658 176.117 -0.247 0.000 1.020 52 I CA -0.572 60.645 61.300 -0.138 0.000 1.088 52 I CB 1.816 39.827 38.000 0.018 0.000 1.267 52 I HN 0.463 nan 8.210 nan 0.000 0.430 53 I N 2.818 123.238 120.570 -0.249 0.000 2.802 53 I HA 0.718 4.887 4.170 -0.002 0.000 0.298 53 I C -1.855 174.091 176.117 -0.285 0.000 1.176 53 I CA -0.982 60.134 61.300 -0.306 0.000 1.025 53 I CB 2.550 40.331 38.000 -0.365 0.000 1.243 53 I HN 0.612 nan 8.210 nan 0.000 0.424 54 Y N 4.201 124.104 120.300 -0.662 0.000 2.521 54 Y HA 0.576 5.125 4.550 -0.001 0.000 0.332 54 Y C -1.960 173.635 175.900 -0.509 0.000 1.121 54 Y CA -0.628 57.084 58.100 -0.647 0.000 1.037 54 Y CB 1.876 39.724 38.460 -1.021 0.000 1.330 54 Y HN 0.951 nan 8.280 nan 0.000 0.452 55 N N 0.653 118.725 118.700 -1.045 0.000 2.264 55 N HA 0.308 5.047 4.740 -0.002 0.000 0.288 55 N C -0.534 174.513 175.510 -0.772 0.000 1.094 55 N CA -0.241 52.429 53.050 -0.633 0.000 0.817 55 N CB 1.840 40.108 38.487 -0.366 0.000 1.604 55 N HN 0.444 nan 8.380 nan 0.000 0.473 56 S N 0.116 115.607 115.700 -0.348 0.000 2.515 56 S HA -0.067 4.402 4.470 -0.002 0.000 0.231 56 S C 1.312 175.804 174.600 -0.180 0.000 0.987 56 S CA 0.591 58.677 58.200 -0.190 0.000 0.936 56 S CB -0.481 62.723 63.200 0.006 0.000 0.766 56 S HN 0.372 nan 8.310 nan 0.000 0.528 57 V N 2.694 122.490 119.914 -0.197 0.000 2.270 57 V HA -0.132 3.986 4.120 -0.002 0.000 0.245 57 V C 2.155 178.152 176.094 -0.162 0.000 1.043 57 V CA 2.149 64.358 62.300 -0.151 0.000 1.014 57 V CB -0.575 31.164 31.823 -0.140 0.000 0.645 57 V HN 0.484 nan 8.190 nan 0.000 0.447 58 D N -0.907 119.363 120.400 -0.217 0.000 2.346 58 D HA 0.057 4.696 4.640 -0.002 0.000 0.206 58 D C 0.773 176.941 176.300 -0.219 0.000 1.001 58 D CA 0.108 53.990 54.000 -0.196 0.000 0.871 58 D CB -0.024 40.660 40.800 -0.194 0.000 0.943 58 D HN 0.415 nan 8.370 nan 0.000 0.518 59 K N 0.541 120.745 120.400 -0.328 0.000 3.257 59 K HA -0.226 4.093 4.320 -0.002 0.000 0.270 59 K C 0.098 176.596 176.600 -0.170 0.000 0.984 59 K CA 0.326 56.456 56.287 -0.262 0.000 0.739 59 K CB -1.129 31.324 32.500 -0.078 0.000 1.351 59 K HN 0.137 nan 8.250 nan 0.000 0.463 60 R N 1.245 121.558 120.500 -0.313 0.000 2.575 60 R HA 0.406 4.745 4.340 -0.002 0.000 0.293 60 R C -1.470 174.834 176.300 0.006 0.000 0.983 60 R CA -0.948 55.089 56.100 -0.106 0.000 0.887 60 R CB 1.037 31.258 30.300 -0.132 0.000 1.184 60 R HN 0.136 nan 8.270 nan 0.000 0.445 61 L N 3.013 124.371 121.223 0.226 0.000 2.272 61 L HA 0.517 4.856 4.340 -0.002 0.000 0.289 61 L C -1.265 175.696 176.870 0.152 0.000 1.032 61 L CA 0.342 55.354 54.840 0.287 0.000 0.810 61 L CB 1.717 43.996 42.059 0.367 0.000 1.205 61 L HN 0.569 nan 8.230 nan 0.000 0.422 62 S N 3.331 119.067 115.700 0.060 0.000 2.599 62 S HA 0.993 5.462 4.470 -0.002 0.000 0.294 62 S C -0.928 173.664 174.600 -0.013 0.000 1.094 62 S CA -0.371 57.840 58.200 0.019 0.000 0.931 62 S CB 1.889 65.067 63.200 -0.038 0.000 1.093 62 S HN 0.951 nan 8.310 nan 0.000 0.488 63 A N 0.912 123.725 122.820 -0.010 0.000 2.549 63 A HA 0.844 5.163 4.320 -0.002 0.000 0.297 63 A C -1.533 176.024 177.584 -0.046 0.000 1.061 63 A CA -0.747 51.268 52.037 -0.036 0.000 0.690 63 A CB 1.634 20.639 19.000 0.009 0.000 1.287 63 A HN 0.908 nan 8.150 nan 0.000 0.402 64 V N 2.260 122.139 119.914 -0.058 0.000 2.623 64 V HA 0.718 4.837 4.120 -0.002 0.000 0.304 64 V C -1.449 174.594 176.094 -0.086 0.000 1.054 64 V CA -0.380 61.892 62.300 -0.046 0.000 0.882 64 V CB 1.772 33.592 31.823 -0.004 0.000 1.002 64 V HN 0.961 nan 8.190 nan 0.000 0.424 65 V N 6.406 126.244 119.914 -0.127 0.000 2.540 65 V HA 0.915 5.034 4.120 -0.002 0.000 0.302 65 V C -0.111 175.926 176.094 -0.094 0.000 1.035 65 V CA 0.104 62.289 62.300 -0.191 0.000 0.873 65 V CB 1.929 33.476 31.823 -0.460 0.000 0.992 65 V HN 1.175 nan 8.190 nan 0.000 0.428 66 S N 3.568 119.193 115.700 -0.125 0.000 2.588 66 S HA 0.813 5.282 4.470 -0.002 0.000 0.269 66 S C -1.742 172.715 174.600 -0.239 0.000 1.157 66 S CA -0.854 57.299 58.200 -0.079 0.000 0.824 66 S CB 1.658 64.861 63.200 0.004 0.000 1.126 66 S HN 0.385 nan 8.310 nan 0.000 0.464 67 Y N 0.167 120.522 120.300 0.090 0.000 2.485 67 Y HA 0.622 5.171 4.550 -0.002 0.000 0.345 67 Y C -2.573 173.341 175.900 0.023 0.000 0.998 67 Y CA -2.145 55.979 58.100 0.041 0.000 1.059 67 Y CB 1.209 39.709 38.460 0.067 0.000 1.234 67 Y HN 0.474 nan 8.280 nan 0.000 0.461 68 P HA 0.009 nan 4.420 nan 0.000 0.264 68 P C -0.747 176.607 177.300 0.090 0.000 1.183 68 P CA 0.517 63.671 63.100 0.090 0.000 0.763 68 P CB 0.191 31.930 31.700 0.064 0.000 0.807 69 N N -0.144 118.594 118.700 0.064 0.000 2.714 69 N HA -0.059 4.679 4.740 -0.002 0.000 0.253 69 N C -0.632 174.917 175.510 0.064 0.000 1.024 69 N CA 1.146 54.227 53.050 0.052 0.000 0.726 69 N CB -1.429 37.079 38.487 0.036 0.000 0.908 69 N HN 0.585 nan 8.380 nan 0.000 0.542 70 A N -0.396 122.476 122.820 0.088 0.000 2.604 70 A HA 0.574 4.893 4.320 -0.002 0.000 0.295 70 A C -1.338 176.311 177.584 0.107 0.000 1.067 70 A CA -0.928 51.171 52.037 0.103 0.000 0.683 70 A CB 1.121 20.215 19.000 0.156 0.000 1.281 70 A HN 0.128 nan 8.150 nan 0.000 0.407 71 D N 1.831 122.290 120.400 0.097 0.000 2.414 71 D HA 0.403 5.042 4.640 -0.002 0.000 0.242 71 D C 0.933 177.307 176.300 0.124 0.000 1.129 71 D CA 1.053 55.107 54.000 0.089 0.000 0.885 71 D CB 0.831 41.675 40.800 0.073 0.000 1.198 71 D HN 0.637 nan 8.370 nan 0.000 0.437 72 S N 0.431 116.190 115.700 0.098 0.000 2.672 72 S HA 0.747 5.216 4.470 -0.002 0.000 0.276 72 S C -0.325 174.338 174.600 0.105 0.000 1.207 72 S CA -1.084 57.177 58.200 0.102 0.000 1.002 72 S CB 1.646 64.880 63.200 0.056 0.000 0.998 72 S HN 0.490 nan 8.310 nan 0.000 0.542 73 A N 1.366 124.250 122.820 0.106 0.000 2.304 73 A HA 0.735 5.054 4.320 -0.002 0.000 0.323 73 A C -0.074 177.530 177.584 0.033 0.000 1.195 73 A CA -0.674 51.423 52.037 0.100 0.000 0.826 73 A CB 0.784 19.883 19.000 0.165 0.000 1.184 73 A HN 0.819 nan 8.150 nan 0.000 0.496 74 T N 0.861 115.440 114.554 0.041 0.000 2.900 74 T HA 0.649 4.998 4.350 -0.002 0.000 0.295 74 T C -1.193 173.532 174.700 0.041 0.000 1.044 74 T CA -0.514 61.600 62.100 0.024 0.000 0.995 74 T CB 1.667 70.548 68.868 0.021 0.000 1.072 74 T HN 1.145 nan 8.240 nan 0.000 0.473 75 V N 1.579 121.516 119.914 0.039 0.000 2.851 75 V HA 0.769 4.887 4.120 -0.002 0.000 0.307 75 V C -1.453 174.687 176.094 0.076 0.000 1.129 75 V CA -0.263 62.076 62.300 0.066 0.000 0.932 75 V CB 2.356 34.226 31.823 0.078 0.000 1.024 75 V HN 0.977 nan 8.190 nan 0.000 0.426 76 S N 4.991 120.752 115.700 0.100 0.000 2.549 76 S HA 0.812 5.281 4.470 -0.002 0.000 0.280 76 S C -1.931 172.795 174.600 0.210 0.000 1.109 76 S CA -0.468 57.802 58.200 0.116 0.000 0.905 76 S CB 1.893 65.127 63.200 0.056 0.000 1.081 76 S HN 0.865 nan 8.310 nan 0.000 0.477 77 Y N 1.152 121.483 120.300 0.052 0.000 2.441 77 Y HA 0.389 4.938 4.550 -0.002 0.000 0.334 77 Y C -1.574 174.365 175.900 0.065 0.000 1.061 77 Y CA -1.047 57.088 58.100 0.058 0.000 1.032 77 Y CB 1.127 39.632 38.460 0.074 0.000 1.266 77 Y HN 0.610 nan 8.280 nan 0.000 0.441 78 D N 4.010 124.074 120.400 -0.560 0.000 2.348 78 D HA 0.468 5.107 4.640 -0.002 0.000 0.253 78 D C -1.208 174.783 176.300 -0.516 0.000 1.161 78 D CA 0.695 54.447 54.000 -0.413 0.000 0.876 78 D CB 1.407 42.003 40.800 -0.341 0.000 1.160 78 D HN 0.371 nan 8.370 nan 0.000 0.459 79 V N 2.626 122.464 119.914 -0.126 0.000 2.882 79 V HA 0.181 4.300 4.120 -0.002 0.000 0.295 79 V C -1.889 174.282 176.094 0.128 0.000 1.273 79 V CA -0.864 61.442 62.300 0.010 0.000 0.949 79 V CB 2.354 34.285 31.823 0.179 0.000 1.071 79 V HN 0.446 nan 8.190 nan 0.000 0.432 80 D N 5.506 125.939 120.400 0.055 0.000 2.428 80 D HA 0.331 4.970 4.640 -0.002 0.000 0.221 80 D C 1.195 177.484 176.300 -0.019 0.000 1.123 80 D CA -0.158 53.870 54.000 0.046 0.000 0.869 80 D CB 1.280 42.058 40.800 -0.038 0.000 1.032 80 D HN 0.580 nan 8.370 nan 0.000 0.506 81 L N 2.511 123.728 121.223 -0.010 0.000 2.261 81 L HA -0.163 4.176 4.340 -0.002 0.000 0.216 81 L C 1.243 177.924 176.870 -0.315 0.000 1.114 81 L CA 0.824 55.592 54.840 -0.120 0.000 0.777 81 L CB -0.117 41.831 42.059 -0.186 0.000 0.910 81 L HN 0.315 nan 8.230 nan 0.000 0.440 82 D N -0.166 119.898 120.400 -0.560 0.000 2.218 82 D HA -0.194 4.445 4.640 -0.002 0.000 0.204 82 D C 1.749 177.529 176.300 -0.867 0.000 0.976 82 D CA 1.025 54.203 54.000 -1.370 0.000 0.853 82 D CB -0.175 39.999 40.800 -1.044 0.000 0.939 82 D HN 0.240 nan 8.370 nan 0.000 0.481 83 N N -0.814 117.651 118.700 -0.392 0.000 2.280 83 N HA 0.020 4.759 4.740 -0.002 0.000 0.192 83 N C 0.636 176.103 175.510 -0.071 0.000 1.109 83 N CA 0.132 53.068 53.050 -0.190 0.000 0.855 83 N CB 0.597 39.012 38.487 -0.121 0.000 0.974 83 N HN -0.058 nan 8.380 nan 0.000 0.482 84 V N -0.565 119.317 119.914 -0.054 0.000 2.948 84 V HA 0.323 4.442 4.120 -0.002 0.000 0.234 84 V C 0.679 176.832 176.094 0.098 0.000 1.205 84 V CA 0.271 62.593 62.300 0.037 0.000 1.234 84 V CB 0.149 32.004 31.823 0.052 0.000 1.020 84 V HN 0.045 nan 8.190 nan 0.000 0.491 85 L N 2.086 123.393 121.223 0.141 0.000 2.387 85 L HA 0.463 4.802 4.340 -0.002 0.000 0.266 85 L C -2.273 174.861 176.870 0.440 0.000 1.059 85 L CA -1.799 53.186 54.840 0.242 0.000 0.801 85 L CB 1.095 43.295 42.059 0.235 0.000 1.223 85 L HN 0.107 nan 8.230 nan 0.000 0.456 86 P HA 0.044 nan 4.420 nan 0.000 0.274 86 P C 0.067 177.506 177.300 0.231 0.000 1.246 86 P CA -0.343 62.951 63.100 0.324 0.000 0.795 86 P CB 1.002 32.814 31.700 0.187 0.000 1.006 87 E N 0.553 120.674 120.200 -0.131 0.000 2.070 87 E HA -0.164 4.185 4.350 -0.002 0.000 0.197 87 E C -0.278 176.044 176.600 -0.465 0.000 1.004 87 E CA 1.265 57.177 56.400 -0.813 0.000 0.805 87 E CB -0.055 29.209 29.700 -0.726 0.000 0.744 87 E HN 0.413 nan 8.360 nan 0.000 0.451 88 W N 0.171 121.371 121.300 -0.166 0.000 2.520 88 W HA 0.411 5.071 4.660 -0.001 0.000 0.323 88 W C -0.352 176.145 176.519 -0.037 0.000 1.062 88 W CA -0.750 56.532 57.345 -0.104 0.000 1.215 88 W CB 1.486 30.849 29.460 -0.162 0.000 1.340 88 W HN -0.119 nan 8.180 nan 0.000 0.516 89 V N 0.034 120.060 119.914 0.187 0.000 3.112 89 V HA 0.687 4.806 4.120 -0.002 0.000 0.310 89 V C -0.906 175.230 176.094 0.069 0.000 1.364 89 V CA -1.791 60.570 62.300 0.101 0.000 1.058 89 V CB 2.185 34.033 31.823 0.043 0.000 1.079 89 V HN 0.540 nan 8.190 nan 0.000 0.463 90 R N 0.023 120.516 120.500 -0.012 0.000 2.750 90 R HA 0.834 5.173 4.340 -0.002 0.000 0.281 90 R C -1.259 174.914 176.300 -0.212 0.000 0.972 90 R CA -0.523 55.542 56.100 -0.057 0.000 0.912 90 R CB 2.338 32.606 30.300 -0.054 0.000 1.187 90 R HN 1.038 nan 8.270 nan 0.000 0.464 91 V N -1.025 118.741 119.914 -0.246 0.000 2.715 91 V HA 1.019 5.138 4.120 -0.002 0.000 0.310 91 V C 0.014 175.916 176.094 -0.321 0.000 1.054 91 V CA -0.413 61.619 62.300 -0.447 0.000 0.928 91 V CB 1.668 33.210 31.823 -0.468 0.000 1.007 91 V HN 0.923 nan 8.190 nan 0.000 0.437 92 G N 2.157 110.446 108.800 -0.852 0.000 2.548 92 G HA2 0.632 4.591 3.960 -0.002 0.000 0.301 92 G HA3 0.632 4.591 3.960 -0.002 0.000 0.301 92 G C -1.925 172.447 174.900 -0.880 0.000 1.349 92 G CA -1.010 43.679 45.100 -0.685 0.000 0.792 92 G HN 0.871 nan 8.290 nan 0.000 0.481 93 L N 0.428 121.293 121.223 -0.597 0.000 2.362 93 L HA 0.790 5.129 4.340 -0.002 0.000 0.271 93 L C -0.004 176.818 176.870 -0.080 0.000 1.002 93 L CA -0.852 53.715 54.840 -0.455 0.000 0.818 93 L CB 2.159 43.705 42.059 -0.855 0.000 1.298 93 L HN 0.585 nan 8.230 nan 0.000 0.420 94 S N 1.262 116.925 115.700 -0.063 0.000 2.595 94 S HA 0.972 5.440 4.470 -0.002 0.000 0.281 94 S C -1.347 173.163 174.600 -0.149 0.000 1.117 94 S CA -0.148 57.979 58.200 -0.123 0.000 0.873 94 S CB 2.129 65.159 63.200 -0.283 0.000 1.108 94 S HN 0.831 nan 8.310 nan 0.000 0.477 95 A N 1.375 124.115 122.820 -0.133 0.000 2.608 95 A HA 0.860 5.179 4.320 -0.002 0.000 0.292 95 A C -0.754 176.785 177.584 -0.075 0.000 1.066 95 A CA -0.190 51.791 52.037 -0.092 0.000 0.676 95 A CB 1.018 19.969 19.000 -0.081 0.000 1.277 95 A HN 1.774 nan 8.150 nan 0.000 0.413 96 S N -0.716 114.958 115.700 -0.043 0.000 2.643 96 S HA 0.948 5.416 4.470 -0.002 0.000 0.270 96 S C -0.485 174.106 174.600 -0.015 0.000 1.166 96 S CA 0.144 58.322 58.200 -0.038 0.000 0.815 96 S CB 1.424 64.597 63.200 -0.045 0.000 1.139 96 S HN 2.421 nan 8.310 nan 0.000 0.472 97 T N -2.655 111.885 114.554 -0.025 0.000 2.816 97 T HA 0.892 5.241 4.350 -0.002 0.000 0.299 97 T C 0.275 174.942 174.700 -0.055 0.000 1.230 97 T CA -0.177 61.910 62.100 -0.022 0.000 1.007 97 T CB 1.107 69.969 68.868 -0.010 0.000 1.289 97 T HN 1.498 nan 8.240 nan 0.000 0.508 98 G N -0.113 108.635 108.800 -0.086 0.000 3.420 98 G HA2 0.453 4.412 3.960 -0.002 0.000 0.183 98 G HA3 0.453 4.412 3.960 -0.002 0.000 0.183 98 G C 0.473 175.267 174.900 -0.177 0.000 1.315 98 G CA 0.093 45.115 45.100 -0.129 0.000 0.958 98 G HN 0.852 nan 8.290 nan 0.000 0.745 99 L N -0.316 120.725 121.223 -0.303 0.000 2.072 99 L HA 0.377 4.716 4.340 -0.002 0.000 0.205 99 L C 0.366 176.960 176.870 -0.460 0.000 1.079 99 L CA 0.839 55.416 54.840 -0.439 0.000 0.752 99 L CB -0.633 41.019 42.059 -0.677 0.000 0.906 99 L HN 0.290 nan 8.230 nan 0.000 0.436 100 Y N 1.040 121.254 120.300 -0.143 0.000 2.453 100 Y HA 0.525 5.074 4.550 -0.002 0.000 0.326 100 Y C 0.507 176.366 175.900 -0.068 0.000 1.186 100 Y CA -1.185 56.861 58.100 -0.090 0.000 1.200 100 Y CB 0.787 39.184 38.460 -0.106 0.000 1.247 100 Y HN 0.047 nan 8.280 nan 0.000 0.482 101 K N 0.612 121.103 120.400 0.152 0.000 2.263 101 K HA 0.790 5.109 4.320 -0.002 0.000 0.249 101 K C -1.443 175.212 176.600 0.093 0.000 1.076 101 K CA -0.952 55.386 56.287 0.085 0.000 0.884 101 K CB 2.995 35.525 32.500 0.049 0.000 1.394 101 K HN 0.832 nan 8.250 nan 0.000 0.476 102 E N -0.714 119.531 120.200 0.074 0.000 2.389 102 E HA 0.127 4.476 4.350 -0.002 0.000 0.281 102 E C -1.392 175.252 176.600 0.074 0.000 1.111 102 E CA -0.937 55.513 56.400 0.083 0.000 0.869 102 E CB 0.753 30.517 29.700 0.106 0.000 1.259 102 E HN 0.671 nan 8.360 nan 0.000 0.434 103 T N -0.353 114.251 114.554 0.084 0.000 2.897 103 T HA 0.414 4.763 4.350 -0.002 0.000 0.294 103 T C -0.155 174.605 174.700 0.101 0.000 1.004 103 T CA -0.612 61.534 62.100 0.077 0.000 1.106 103 T CB 0.267 69.184 68.868 0.081 0.000 0.949 103 T HN 0.513 nan 8.240 nan 0.000 0.520 104 N N 1.470 120.214 118.700 0.072 0.000 2.818 104 N HA 0.251 4.990 4.740 -0.002 0.000 0.301 104 N C -0.985 174.559 175.510 0.056 0.000 1.821 104 N CA -0.524 52.571 53.050 0.075 0.000 0.930 104 N CB 0.915 39.415 38.487 0.021 0.000 1.263 104 N HN 0.601 nan 8.380 nan 0.000 0.487 105 T N 1.293 115.913 114.554 0.110 0.000 2.817 105 T HA 0.295 4.644 4.350 -0.002 0.000 0.293 105 T C 0.184 174.972 174.700 0.147 0.000 0.964 105 T CA -0.109 62.046 62.100 0.092 0.000 1.085 105 T CB 1.028 69.962 68.868 0.109 0.000 0.921 105 T HN 0.100 nan 8.240 nan 0.000 0.502 106 I N 4.509 125.111 120.570 0.053 0.000 2.355 106 I HA 0.243 4.412 4.170 -0.002 0.000 0.288 106 I C 0.923 177.167 176.117 0.211 0.000 0.999 106 I CA -0.522 60.852 61.300 0.123 0.000 1.163 106 I CB 1.333 39.280 38.000 -0.090 0.000 1.316 106 I HN 0.655 nan 8.210 nan 0.000 0.454 107 L N 4.143 125.568 121.223 0.338 0.000 2.416 107 L HA 0.117 4.456 4.340 -0.002 0.000 0.216 107 L C 0.606 177.787 176.870 0.518 0.000 1.098 107 L CA 0.435 55.500 54.840 0.374 0.000 0.840 107 L CB -0.094 42.111 42.059 0.244 0.000 0.981 107 L HN 0.762 nan 8.230 nan 0.000 0.462 108 S N -2.185 113.869 115.700 0.591 0.000 2.552 108 S HA 0.493 4.962 4.470 -0.002 0.000 0.272 108 S C -2.115 172.945 174.600 0.766 0.000 1.150 108 S CA -0.755 57.792 58.200 0.578 0.000 0.849 108 S CB 2.171 65.577 63.200 0.344 0.000 1.113 108 S HN 0.165 nan 8.310 nan 0.000 0.458 109 W N 2.598 124.218 121.300 0.534 0.000 3.544 109 W HA 0.663 5.322 4.660 -0.002 0.000 0.326 109 W C -1.349 175.465 176.519 0.491 0.000 1.137 109 W CA -0.216 57.477 57.345 0.579 0.000 1.252 109 W CB 1.440 31.325 29.460 0.708 0.000 1.302 109 W HN 1.283 nan 8.180 nan 0.000 0.467 110 S N 4.716 120.593 115.700 0.294 0.000 2.568 110 S HA 0.908 5.377 4.470 -0.002 0.000 0.293 110 S C -1.529 172.859 174.600 -0.353 0.000 1.089 110 S CA -0.643 57.462 58.200 -0.158 0.000 0.945 110 S CB 2.752 65.938 63.200 -0.023 0.000 1.077 110 S HN 0.718 nan 8.310 nan 0.000 0.485 111 F N 0.351 119.672 119.950 -1.048 0.000 2.628 111 F HA 0.660 5.186 4.527 -0.001 0.000 0.309 111 F C -1.456 173.966 175.800 -0.630 0.000 1.108 111 F CA -0.009 57.461 58.000 -0.884 0.000 0.971 111 F CB 2.051 40.232 39.000 -1.364 0.000 1.279 111 F HN 0.761 nan 8.300 nan 0.000 0.441 112 T N 3.249 117.168 114.554 -1.058 0.000 2.991 112 T HA 0.571 4.920 4.350 -0.002 0.000 0.303 112 T C -1.370 172.886 174.700 -0.740 0.000 1.015 112 T CA -0.812 60.930 62.100 -0.597 0.000 1.007 112 T CB 1.486 70.220 68.868 -0.223 0.000 1.034 112 T HN 0.703 nan 8.240 nan 0.000 0.446 113 S N 2.925 118.401 115.700 -0.374 0.000 2.536 113 S HA 0.810 5.279 4.470 -0.002 0.000 0.287 113 S C -1.268 173.329 174.600 -0.005 0.000 1.101 113 S CA -1.034 57.099 58.200 -0.113 0.000 0.950 113 S CB 1.922 65.200 63.200 0.130 0.000 1.056 113 S HN 0.569 nan 8.310 nan 0.000 0.481 114 K N 1.838 122.249 120.400 0.019 0.000 2.464 114 K HA 0.576 4.895 4.320 -0.002 0.000 0.253 114 K C -1.662 174.943 176.600 0.007 0.000 0.933 114 K CA -0.665 55.625 56.287 0.005 0.000 0.801 114 K CB 2.285 34.772 32.500 -0.022 0.000 1.271 114 K HN 0.611 nan 8.250 nan 0.000 0.430 115 L N 2.933 124.147 121.223 -0.015 0.000 2.406 115 L HA 0.409 4.748 4.340 -0.002 0.000 0.272 115 L C -1.242 175.608 176.870 -0.033 0.000 0.980 115 L CA -0.998 53.814 54.840 -0.047 0.000 0.831 115 L CB 1.847 43.825 42.059 -0.135 0.000 1.253 115 L HN 0.379 nan 8.230 nan 0.000 0.406 116 K N 2.114 122.495 120.400 -0.031 0.000 2.265 116 K HA 0.332 4.651 4.320 -0.002 0.000 0.267 116 K C -0.168 176.431 176.600 -0.002 0.000 0.994 116 K CA -0.181 56.093 56.287 -0.021 0.000 0.860 116 K CB 1.812 34.279 32.500 -0.055 0.000 1.099 116 K HN 0.370 nan 8.250 nan 0.000 0.448 117 S N 1.575 117.297 115.700 0.037 0.000 2.560 117 S HA -0.032 4.437 4.470 -0.002 0.000 0.284 117 S C 0.977 175.659 174.600 0.138 0.000 1.327 117 S CA -0.131 58.112 58.200 0.072 0.000 1.055 117 S CB 0.306 63.555 63.200 0.082 0.000 0.868 117 S HN 0.686 nan 8.310 nan 0.000 0.506 118 N N 2.221 120.999 118.700 0.130 0.000 2.422 118 N HA 0.046 4.785 4.740 -0.002 0.000 0.181 118 N C 1.632 177.261 175.510 0.199 0.000 1.080 118 N CA 0.942 54.102 53.050 0.183 0.000 0.893 118 N CB 0.057 38.608 38.487 0.107 0.000 0.973 118 N HN 0.452 nan 8.380 nan 0.000 0.456 119 S N -1.672 114.100 115.700 0.120 0.000 2.412 119 S HA -0.012 4.457 4.470 -0.002 0.000 0.223 119 S C 1.605 176.191 174.600 -0.023 0.000 1.048 119 S CA 1.500 59.724 58.200 0.041 0.000 0.954 119 S CB -0.417 62.806 63.200 0.037 0.000 0.840 119 S HN 0.538 nan 8.310 nan 0.000 0.503 120 T N -2.827 111.742 114.554 0.027 0.000 3.010 120 T HA 0.346 4.695 4.350 -0.002 0.000 0.257 120 T C 0.395 175.139 174.700 0.074 0.000 1.020 120 T CA 0.412 62.508 62.100 -0.008 0.000 0.938 120 T CB -0.569 68.312 68.868 0.021 0.000 1.049 120 T HN 0.660 nan 8.240 nan 0.000 0.522 121 H N 1.095 120.170 119.070 0.009 0.000 3.179 121 H HA -0.118 4.437 4.556 -0.002 0.000 0.250 121 H C -0.294 175.036 175.328 0.003 0.000 1.142 121 H CA 0.583 56.633 56.048 0.004 0.000 1.165 121 H CB -1.260 28.502 29.762 0.001 0.000 1.253 121 H HN 0.617 nan 8.280 nan 0.000 0.325 122 E N 1.165 121.437 120.200 0.119 0.000 2.345 122 E HA 0.286 4.635 4.350 -0.002 0.000 0.259 122 E C 0.259 176.888 176.600 0.049 0.000 1.117 122 E CA -0.060 56.382 56.400 0.069 0.000 0.913 122 E CB 1.233 30.966 29.700 0.055 0.000 1.057 122 E HN 0.088 nan 8.360 nan 0.000 0.432 123 T N 1.680 116.254 114.554 0.033 0.000 2.885 123 T HA 0.375 4.724 4.350 -0.002 0.000 0.285 123 T C -0.486 174.232 174.700 0.031 0.000 1.019 123 T CA -0.881 61.232 62.100 0.021 0.000 1.010 123 T CB 0.948 69.819 68.868 0.005 0.000 1.022 123 T HN 0.241 nan 8.240 nan 0.000 0.466 124 N N 0.858 119.576 118.700 0.031 0.000 2.362 124 N HA 0.791 5.530 4.740 -0.002 0.000 0.298 124 N C -1.048 174.492 175.510 0.049 0.000 1.048 124 N CA -0.476 52.608 53.050 0.055 0.000 0.858 124 N CB 1.803 40.334 38.487 0.074 0.000 1.218 124 N HN 0.890 nan 8.380 nan 0.000 0.488 125 A N 0.970 123.830 122.820 0.067 0.000 2.587 125 A HA 0.790 5.109 4.320 -0.002 0.000 0.293 125 A C -1.916 175.729 177.584 0.103 0.000 1.087 125 A CA -0.489 51.586 52.037 0.063 0.000 0.692 125 A CB 1.234 20.250 19.000 0.027 0.000 1.291 125 A HN 0.536 nan 8.150 nan 0.000 0.407 126 L N 0.928 122.218 121.223 0.111 0.000 2.455 126 L HA 0.852 5.191 4.340 -0.002 0.000 0.264 126 L C -1.211 175.723 176.870 0.107 0.000 0.968 126 L CA -0.053 54.882 54.840 0.158 0.000 0.827 126 L CB 2.135 44.346 42.059 0.253 0.000 1.317 126 L HN 1.028 nan 8.230 nan 0.000 0.407 127 H N 3.972 123.021 119.070 -0.035 0.000 2.954 127 H HA 0.725 5.280 4.556 -0.002 0.000 0.361 127 H C -1.929 173.296 175.328 -0.172 0.000 1.122 127 H CA -0.616 55.324 56.048 -0.181 0.000 1.217 127 H CB 1.413 31.079 29.762 -0.161 0.000 1.776 127 H HN 0.547 nan 8.280 nan 0.000 0.533 128 F N 3.134 122.410 119.950 -1.124 0.000 2.601 128 F HA 0.606 5.132 4.527 -0.001 0.000 0.309 128 F C -1.728 173.400 175.800 -1.120 0.000 1.089 128 F CA -1.364 55.986 58.000 -1.083 0.000 0.940 128 F CB 1.721 40.017 39.000 -1.172 0.000 1.273 128 F HN 0.605 nan 8.300 nan 0.000 0.450 129 M N 4.030 123.250 119.600 -0.633 0.000 2.267 129 M HA 0.619 5.098 4.480 -0.002 0.000 0.289 129 M C -2.524 173.522 176.300 -0.424 0.000 1.043 129 M CA -0.352 54.716 55.300 -0.388 0.000 0.928 129 M CB 1.632 34.127 32.600 -0.176 0.000 1.613 129 M HN 0.681 nan 8.290 nan 0.000 0.450 130 F N 4.055 123.986 119.950 -0.032 0.000 2.403 130 F HA 0.445 4.971 4.527 -0.002 0.000 0.355 130 F C 0.670 176.340 175.800 -0.217 0.000 1.119 130 F CA -0.547 57.312 58.000 -0.235 0.000 1.007 130 F CB 1.151 39.891 39.000 -0.433 0.000 1.194 130 F HN 0.616 nan 8.300 nan 0.000 0.443 131 N N 1.844 120.525 118.700 -0.032 0.000 2.184 131 N HA 0.028 4.767 4.740 -0.002 0.000 0.206 131 N C -0.543 174.969 175.510 0.003 0.000 1.151 131 N CA 0.286 53.352 53.050 0.027 0.000 0.878 131 N CB 0.876 39.387 38.487 0.040 0.000 1.014 131 N HN 0.667 nan 8.380 nan 0.000 0.512 132 Q N -0.100 119.625 119.800 -0.126 0.000 2.327 132 Q HA 0.288 4.627 4.340 -0.002 0.000 0.265 132 Q C -1.854 174.039 176.000 -0.178 0.000 0.993 132 Q CA -0.414 55.365 55.803 -0.041 0.000 0.885 132 Q CB 1.109 29.867 28.738 0.034 0.000 1.379 132 Q HN -0.137 nan 8.270 nan 0.000 0.408 133 F N 1.421 121.448 119.950 0.129 0.000 2.469 133 F HA 0.548 5.074 4.527 -0.002 0.000 0.332 133 F C 0.503 176.340 175.800 0.061 0.000 1.103 133 F CA -0.453 57.595 58.000 0.079 0.000 0.979 133 F CB 2.157 41.172 39.000 0.025 0.000 1.137 133 F HN 0.543 nan 8.300 nan 0.000 0.463 134 S N 1.174 116.999 115.700 0.208 0.000 2.681 134 S HA 0.455 4.924 4.470 -0.002 0.000 0.299 134 S C 0.693 175.357 174.600 0.106 0.000 1.113 134 S CA -0.930 57.349 58.200 0.131 0.000 1.013 134 S CB 1.895 65.151 63.200 0.094 0.000 1.076 134 S HN 0.539 nan 8.310 nan 0.000 0.534 135 K N 0.603 121.047 120.400 0.073 0.000 2.113 135 K HA -0.051 4.268 4.320 -0.002 0.000 0.208 135 K C 0.276 176.900 176.600 0.040 0.000 1.047 135 K CA 1.797 58.114 56.287 0.050 0.000 0.928 135 K CB -0.330 32.192 32.500 0.037 0.000 0.716 135 K HN 0.742 nan 8.250 nan 0.000 0.446 136 D N -0.020 120.405 120.400 0.040 0.000 2.456 136 D HA 0.062 4.701 4.640 -0.002 0.000 0.287 136 D C -1.212 175.108 176.300 0.034 0.000 1.186 136 D CA -0.366 53.651 54.000 0.028 0.000 0.916 136 D CB 0.359 41.168 40.800 0.015 0.000 1.029 136 D HN -0.162 nan 8.370 nan 0.000 0.498 137 Q N 2.234 122.063 119.800 0.048 0.000 2.534 137 Q HA 0.147 4.486 4.340 -0.002 0.000 0.223 137 Q C 0.825 176.841 176.000 0.028 0.000 1.239 137 Q CA 0.119 55.960 55.803 0.063 0.000 0.936 137 Q CB 0.454 29.245 28.738 0.088 0.000 1.457 137 Q HN 0.261 nan 8.270 nan 0.000 0.547 138 K N 1.238 121.633 120.400 -0.008 0.000 2.360 138 K HA -0.137 4.182 4.320 -0.002 0.000 0.201 138 K C 0.221 176.720 176.600 -0.168 0.000 1.046 138 K CA 1.290 57.524 56.287 -0.088 0.000 0.945 138 K CB 0.290 32.712 32.500 -0.130 0.000 0.750 138 K HN 0.614 nan 8.250 nan 0.000 0.464 139 D N 0.069 120.427 120.400 -0.071 0.000 2.336 139 D HA 0.031 4.670 4.640 -0.002 0.000 0.228 139 D C 0.102 176.383 176.300 -0.032 0.000 1.120 139 D CA 0.111 54.036 54.000 -0.124 0.000 0.839 139 D CB -0.031 40.763 40.800 -0.010 0.000 0.932 139 D HN 0.040 nan 8.370 nan 0.000 0.509 140 L N 0.365 121.614 121.223 0.044 0.000 2.386 140 L HA 0.478 4.817 4.340 -0.002 0.000 0.271 140 L C -0.516 176.406 176.870 0.087 0.000 0.993 140 L CA -1.033 53.842 54.840 0.057 0.000 0.819 140 L CB 2.653 44.717 42.059 0.008 0.000 1.294 140 L HN -0.183 nan 8.230 nan 0.000 0.414 141 I N 4.237 124.842 120.570 0.059 0.000 2.307 141 I HA 0.319 4.488 4.170 -0.002 0.000 0.289 141 I C -0.417 175.705 176.117 0.007 0.000 1.021 141 I CA -0.318 60.998 61.300 0.026 0.000 1.224 141 I CB 1.153 39.121 38.000 -0.052 0.000 1.376 141 I HN 0.310 nan 8.210 nan 0.000 0.470 142 L N 7.104 128.327 121.223 -0.000 0.000 2.307 142 L HA 0.484 4.822 4.340 -0.002 0.000 0.282 142 L C -0.259 176.595 176.870 -0.026 0.000 1.051 142 L CA -0.509 54.318 54.840 -0.021 0.000 0.804 142 L CB 1.173 43.215 42.059 -0.028 0.000 1.197 142 L HN 0.579 nan 8.230 nan 0.000 0.431 143 Q N 1.276 121.054 119.800 -0.036 0.000 2.413 143 Q HA 0.610 4.949 4.340 -0.002 0.000 0.276 143 Q C 0.374 176.342 176.000 -0.054 0.000 1.099 143 Q CA -0.283 55.494 55.803 -0.043 0.000 0.814 143 Q CB 2.580 31.292 28.738 -0.044 0.000 1.379 143 Q HN 0.816 nan 8.270 nan 0.000 0.436 144 G N 1.915 110.684 108.800 -0.052 0.000 2.574 144 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.286 144 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.286 144 G C -0.038 174.832 174.900 -0.049 0.000 1.212 144 G CA 0.387 45.455 45.100 -0.055 0.000 0.979 144 G HN 0.753 nan 8.290 nan 0.000 0.557 145 D N 1.964 122.332 120.400 -0.053 0.000 2.349 145 D HA 0.401 5.040 4.640 -0.002 0.000 0.224 145 D C 1.495 177.763 176.300 -0.053 0.000 1.029 145 D CA 0.950 54.922 54.000 -0.047 0.000 0.879 145 D CB -0.330 40.444 40.800 -0.044 0.000 0.906 145 D HN 0.877 nan 8.370 nan 0.000 0.528 146 A N 1.086 123.867 122.820 -0.064 0.000 2.511 146 A HA 0.389 4.708 4.320 -0.002 0.000 0.242 146 A C 0.828 178.370 177.584 -0.068 0.000 1.069 146 A CA 0.170 52.160 52.037 -0.079 0.000 0.763 146 A CB 0.044 18.987 19.000 -0.095 0.000 1.001 146 A HN 0.178 nan 8.150 nan 0.000 0.498 147 T N -0.717 113.791 114.554 -0.077 0.000 2.883 147 T HA 0.819 5.168 4.350 -0.002 0.000 0.301 147 T C -0.404 174.252 174.700 -0.073 0.000 1.158 147 T CA -0.056 62.010 62.100 -0.056 0.000 1.007 147 T CB 1.682 70.529 68.868 -0.035 0.000 1.186 147 T HN 1.374 nan 8.240 nan 0.000 0.499 148 T N -2.405 112.127 114.554 -0.036 0.000 2.906 148 T HA 0.808 5.157 4.350 -0.002 0.000 0.295 148 T C 0.841 175.565 174.700 0.039 0.000 1.075 148 T CA -0.011 62.083 62.100 -0.011 0.000 1.005 148 T CB 1.358 70.243 68.868 0.028 0.000 1.136 148 T HN 2.004 nan 8.240 nan 0.000 0.498 149 G N 1.000 109.848 108.800 0.080 0.000 2.697 149 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.200 149 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.200 149 G C 0.261 175.205 174.900 0.074 0.000 1.106 149 G CA -0.121 45.027 45.100 0.080 0.000 0.748 149 G HN 1.093 nan 8.290 nan 0.000 0.503 150 T N 2.861 117.448 114.554 0.054 0.000 2.793 150 T HA 0.400 4.749 4.350 -0.002 0.000 0.289 150 T C 0.549 175.291 174.700 0.070 0.000 0.956 150 T CA 1.061 63.191 62.100 0.052 0.000 1.177 150 T CB 0.391 69.280 68.868 0.036 0.000 0.897 150 T HN 0.492 nan 8.240 nan 0.000 0.533 151 D N 2.459 122.901 120.400 0.071 0.000 3.039 151 D HA -0.216 4.423 4.640 -0.002 0.000 0.222 151 D C 1.190 177.558 176.300 0.114 0.000 1.179 151 D CA 1.438 55.487 54.000 0.082 0.000 0.880 151 D CB -1.253 39.593 40.800 0.077 0.000 1.115 151 D HN 1.170 nan 8.370 nan 0.000 0.416 152 G N -0.321 108.557 108.800 0.130 0.000 2.160 152 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.251 152 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.251 152 G C 0.193 175.273 174.900 0.300 0.000 1.008 152 G CA 0.585 45.797 45.100 0.186 0.000 0.724 152 G HN 0.441 nan 8.290 nan 0.000 0.514 153 N N -0.779 118.057 118.700 0.226 0.000 2.483 153 N HA 0.669 5.408 4.740 -0.002 0.000 0.285 153 N C -0.512 174.984 175.510 -0.024 0.000 1.210 153 N CA -0.740 52.432 53.050 0.204 0.000 0.931 153 N CB 1.707 40.267 38.487 0.122 0.000 1.220 153 N HN 0.309 nan 8.380 nan 0.000 0.542 154 L N 1.001 122.016 121.223 -0.347 0.000 2.276 154 L HA 0.352 4.691 4.340 -0.002 0.000 0.286 154 L C -0.529 176.176 176.870 -0.275 0.000 1.024 154 L CA -0.236 54.276 54.840 -0.546 0.000 0.826 154 L CB 0.506 41.836 42.059 -1.215 0.000 1.211 154 L HN 0.279 nan 8.230 nan 0.000 0.422 155 E N 6.084 126.185 120.200 -0.164 0.000 2.014 155 E HA 0.157 4.505 4.350 -0.002 0.000 0.275 155 E C 0.901 177.436 176.600 -0.110 0.000 0.997 155 E CA -0.109 56.234 56.400 -0.095 0.000 0.804 155 E CB 1.395 31.067 29.700 -0.048 0.000 1.090 155 E HN 0.789 nan 8.360 nan 0.000 0.401 156 L N 1.498 122.651 121.223 -0.117 0.000 2.083 156 L HA -0.126 4.213 4.340 -0.002 0.000 0.209 156 L C 1.390 178.211 176.870 -0.081 0.000 1.083 156 L CA 1.262 56.031 54.840 -0.119 0.000 0.752 156 L CB -0.301 41.678 42.059 -0.134 0.000 0.899 156 L HN 0.400 nan 8.230 nan 0.000 0.433 157 T N -3.222 111.300 114.554 -0.055 0.000 2.942 157 T HA 0.368 4.717 4.350 -0.002 0.000 0.289 157 T C -0.136 174.547 174.700 -0.028 0.000 1.044 157 T CA -0.936 61.140 62.100 -0.040 0.000 1.023 157 T CB 2.051 70.903 68.868 -0.028 0.000 1.123 157 T HN -0.014 nan 8.240 nan 0.000 0.512 158 R N 0.478 120.963 120.500 -0.024 0.000 2.538 158 R HA 0.441 4.780 4.340 -0.002 0.000 0.282 158 R C -1.209 175.087 176.300 -0.006 0.000 1.009 158 R CA 0.052 56.142 56.100 -0.017 0.000 1.063 158 R CB -0.221 30.069 30.300 -0.018 0.000 0.945 158 R HN 0.548 nan 8.270 nan 0.000 0.414 159 V N 3.705 123.617 119.914 -0.003 0.000 2.888 159 V HA 0.220 4.339 4.120 -0.002 0.000 0.309 159 V C -0.198 175.900 176.094 0.006 0.000 1.114 159 V CA -0.769 61.535 62.300 0.006 0.000 0.940 159 V CB 2.211 34.042 31.823 0.012 0.000 1.021 159 V HN 1.057 nan 8.190 nan 0.000 0.426 160 S N 1.954 117.660 115.700 0.009 0.000 2.641 160 S HA 0.156 4.625 4.470 -0.002 0.000 0.261 160 S C 1.523 176.130 174.600 0.011 0.000 1.257 160 S CA 0.291 58.496 58.200 0.008 0.000 0.983 160 S CB 1.065 64.270 63.200 0.009 0.000 0.990 160 S HN 1.330 nan 8.310 nan 0.000 0.572 161 S N 0.904 116.611 115.700 0.010 0.000 2.442 161 S HA -0.199 4.270 4.470 -0.002 0.000 0.236 161 S C 1.303 175.912 174.600 0.016 0.000 1.007 161 S CA 1.162 59.369 58.200 0.013 0.000 0.965 161 S CB -1.154 62.053 63.200 0.011 0.000 0.773 161 S HN 0.941 nan 8.310 nan 0.000 0.504 162 N N 0.840 119.550 118.700 0.016 0.000 2.424 162 N HA 0.324 5.063 4.740 -0.002 0.000 0.178 162 N C 1.225 176.748 175.510 0.022 0.000 1.060 162 N CA 0.747 53.808 53.050 0.018 0.000 0.901 162 N CB -0.301 38.195 38.487 0.016 0.000 0.979 162 N HN 0.575 nan 8.380 nan 0.000 0.451 163 G N -1.186 107.628 108.800 0.022 0.000 2.159 163 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.170 163 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.170 163 G C -0.298 174.619 174.900 0.027 0.000 1.007 163 G CA -0.005 45.111 45.100 0.027 0.000 0.672 163 G HN 0.530 nan 8.290 nan 0.000 0.507 164 S N 2.411 118.125 115.700 0.022 0.000 2.489 164 S HA 0.633 5.102 4.470 -0.002 0.000 0.277 164 S C -1.773 172.840 174.600 0.022 0.000 1.230 164 S CA -0.962 57.252 58.200 0.023 0.000 1.053 164 S CB 1.292 64.503 63.200 0.019 0.000 0.955 164 S HN 0.299 nan 8.310 nan 0.000 0.488 165 P HA 0.234 nan 4.420 nan 0.000 0.278 165 P C -1.111 176.199 177.300 0.018 0.000 1.238 165 P CA -0.484 62.631 63.100 0.025 0.000 0.794 165 P CB 0.713 32.435 31.700 0.038 0.000 0.955 166 Q N 0.728 120.533 119.800 0.009 0.000 2.301 166 Q HA 0.560 4.899 4.340 -0.002 0.000 0.267 166 Q C 0.585 176.581 176.000 -0.008 0.000 1.035 166 Q CA -0.632 55.171 55.803 -0.001 0.000 0.856 166 Q CB 1.969 30.703 28.738 -0.008 0.000 1.337 166 Q HN 0.570 nan 8.270 nan 0.000 0.450 167 G N -0.230 108.559 108.800 -0.019 0.000 2.557 167 G HA2 0.327 4.286 3.960 -0.002 0.000 0.292 167 G HA3 0.327 4.286 3.960 -0.002 0.000 0.292 167 G C -0.358 174.515 174.900 -0.045 0.000 1.237 167 G CA -0.404 44.674 45.100 -0.036 0.000 0.978 167 G HN 0.630 nan 8.290 nan 0.000 0.498 168 S N -1.670 113.994 115.700 -0.060 0.000 3.559 168 S HA -0.161 4.308 4.470 -0.002 0.000 0.369 168 S C 0.348 174.920 174.600 -0.047 0.000 0.987 168 S CA 1.008 59.173 58.200 -0.058 0.000 1.187 168 S CB -1.473 61.693 63.200 -0.057 0.000 0.914 168 S HN 1.078 nan 8.310 nan 0.000 0.480 169 S N -0.471 115.203 115.700 -0.044 0.000 2.566 169 S HA 0.862 5.331 4.470 -0.002 0.000 0.298 169 S C -0.718 173.853 174.600 -0.049 0.000 1.083 169 S CA -0.193 57.982 58.200 -0.042 0.000 0.978 169 S CB 2.218 65.398 63.200 -0.033 0.000 1.073 169 S HN 0.945 nan 8.310 nan 0.000 0.491 170 V N 2.377 122.258 119.914 -0.056 0.000 2.924 170 V HA 0.867 4.986 4.120 -0.002 0.000 0.300 170 V C -0.388 175.660 176.094 -0.077 0.000 1.227 170 V CA 0.490 62.748 62.300 -0.071 0.000 0.954 170 V CB 1.476 33.252 31.823 -0.079 0.000 1.055 170 V HN 1.233 nan 8.190 nan 0.000 0.429 171 G N 5.548 114.294 108.800 -0.090 0.000 2.720 171 G HA2 0.801 4.760 3.960 -0.002 0.000 0.295 171 G HA3 0.801 4.760 3.960 -0.002 0.000 0.295 171 G C -1.755 173.082 174.900 -0.105 0.000 1.437 171 G CA -0.874 44.172 45.100 -0.090 0.000 0.886 171 G HN 0.818 nan 8.290 nan 0.000 0.509 172 R N -0.604 119.843 120.500 -0.088 0.000 2.774 172 R HA 0.811 5.149 4.340 -0.002 0.000 0.272 172 R C -1.165 175.106 176.300 -0.047 0.000 1.000 172 R CA -1.013 55.052 56.100 -0.057 0.000 0.906 172 R CB 2.590 32.881 30.300 -0.015 0.000 1.227 172 R HN 0.880 nan 8.270 nan 0.000 0.468 173 A N 2.086 124.874 122.820 -0.052 0.000 2.381 173 A HA 0.669 4.988 4.320 -0.002 0.000 0.299 173 A C -1.435 176.160 177.584 0.018 0.000 1.049 173 A CA -0.598 51.412 52.037 -0.044 0.000 0.715 173 A CB 0.938 19.866 19.000 -0.120 0.000 1.222 173 A HN 0.395 nan 8.150 nan 0.000 0.428 174 L N 1.960 123.230 121.223 0.080 0.000 2.362 174 L HA 0.569 4.908 4.340 -0.002 0.000 0.271 174 L C -0.228 176.746 176.870 0.173 0.000 1.002 174 L CA -0.397 54.508 54.840 0.107 0.000 0.818 174 L CB 1.447 43.511 42.059 0.007 0.000 1.298 174 L HN 0.693 nan 8.230 nan 0.000 0.420 175 F N 1.083 121.062 119.950 0.049 0.000 2.529 175 F HA 0.022 4.548 4.527 -0.001 0.000 0.365 175 F C 1.130 176.904 175.800 -0.044 0.000 1.102 175 F CA 0.136 58.053 58.000 -0.139 0.000 1.271 175 F CB 0.428 39.169 39.000 -0.431 0.000 1.120 175 F HN 0.498 nan 8.300 nan 0.000 0.579 176 Y N 4.290 124.081 120.300 -0.847 0.000 2.128 176 Y HA -0.044 4.504 4.550 -0.002 0.000 0.284 176 Y C 1.328 176.955 175.900 -0.454 0.000 1.154 176 Y CA 1.576 59.327 58.100 -0.583 0.000 1.149 176 Y CB -0.483 37.644 38.460 -0.554 0.000 0.976 176 Y HN 0.592 nan 8.280 nan 0.000 0.505 177 A N 0.958 123.505 122.820 -0.455 0.000 2.401 177 A HA 0.359 4.678 4.320 -0.002 0.000 0.259 177 A C -2.415 175.260 177.584 0.152 0.000 1.103 177 A CA -1.383 50.643 52.037 -0.018 0.000 0.789 177 A CB -0.297 18.811 19.000 0.181 0.000 1.035 177 A HN 0.163 nan 8.150 nan 0.000 0.491 178 P HA 0.316 nan 4.420 nan 0.000 0.272 178 P C -0.840 176.711 177.300 0.418 0.000 1.223 178 P CA -0.116 63.122 63.100 0.231 0.000 0.784 178 P CB 0.798 32.604 31.700 0.176 0.000 0.923 179 V N 1.683 121.815 119.914 0.365 0.000 2.555 179 V HA 0.209 4.328 4.120 -0.002 0.000 0.302 179 V C -0.051 176.049 176.094 0.009 0.000 1.038 179 V CA -0.501 61.958 62.300 0.265 0.000 0.887 179 V CB 1.353 33.290 31.823 0.191 0.000 0.991 179 V HN 0.569 nan 8.190 nan 0.000 0.434 180 H N 3.510 122.289 119.070 -0.485 0.000 3.008 180 H HA 0.242 4.797 4.556 -0.002 0.000 0.268 180 H C 0.863 175.932 175.328 -0.431 0.000 1.323 180 H CA -0.529 54.867 56.048 -1.088 0.000 1.401 180 H CB 0.878 29.858 29.762 -1.304 0.000 1.556 180 H HN 0.666 nan 8.280 nan 0.000 0.502 181 I N 5.800 126.291 120.570 -0.131 0.000 2.353 181 I HA -0.089 4.080 4.170 -0.002 0.000 0.248 181 I C 0.145 176.358 176.117 0.161 0.000 1.119 181 I CA 0.735 62.075 61.300 0.068 0.000 1.417 181 I CB 0.089 38.169 38.000 0.135 0.000 1.078 181 I HN 0.560 nan 8.210 nan 0.000 0.421 182 W N 0.187 121.435 121.300 -0.086 0.000 3.167 182 W HA 0.586 5.245 4.660 -0.002 0.000 0.324 182 W C -1.226 175.180 176.519 -0.189 0.000 1.230 182 W CA -0.854 56.439 57.345 -0.087 0.000 1.184 182 W CB 0.587 30.057 29.460 0.018 0.000 1.414 182 W HN -0.080 nan 8.180 nan 0.000 0.551 183 E N 1.415 121.706 120.200 0.152 0.000 2.287 183 E HA 0.215 4.564 4.350 -0.002 0.000 0.274 183 E C 0.066 176.846 176.600 0.300 0.000 0.896 183 E CA -0.201 56.200 56.400 0.001 0.000 0.788 183 E CB 2.784 32.315 29.700 -0.283 0.000 1.244 183 E HN 0.457 nan 8.360 nan 0.000 0.408 184 S N 2.353 118.312 115.700 0.433 0.000 2.387 184 S HA -0.112 4.357 4.470 -0.002 0.000 0.230 184 S C 1.034 175.736 174.600 0.170 0.000 1.035 184 S CA 1.768 60.166 58.200 0.331 0.000 1.014 184 S CB -0.006 63.391 63.200 0.329 0.000 0.836 184 S HN 0.436 nan 8.310 nan 0.000 0.466 185 S N 1.425 117.202 115.700 0.128 0.000 2.699 185 S HA 0.634 5.103 4.470 -0.002 0.000 0.251 185 S C -0.194 174.447 174.600 0.068 0.000 1.179 185 S CA 0.024 58.278 58.200 0.090 0.000 1.200 185 S CB 0.234 63.483 63.200 0.082 0.000 0.848 185 S HN 0.607 nan 8.310 nan 0.000 0.472 186 A N 0.320 123.178 122.820 0.062 0.000 2.355 186 A HA 0.660 4.979 4.320 -0.002 0.000 0.317 186 A C 0.962 178.557 177.584 0.019 0.000 1.094 186 A CA -0.637 51.419 52.037 0.030 0.000 0.764 186 A CB 0.924 19.926 19.000 0.003 0.000 1.230 186 A HN 0.172 nan 8.150 nan 0.000 0.448 187 V N 1.868 121.772 119.914 -0.017 0.000 2.270 187 V HA -0.048 4.071 4.120 -0.002 0.000 0.245 187 V C 0.666 176.722 176.094 -0.063 0.000 1.043 187 V CA 1.653 63.913 62.300 -0.066 0.000 1.014 187 V CB -0.513 31.191 31.823 -0.197 0.000 0.645 187 V HN 0.614 nan 8.190 nan 0.000 0.447 188 V N -1.083 118.794 119.914 -0.062 0.000 2.841 188 V HA 0.862 4.981 4.120 -0.002 0.000 0.310 188 V C -0.594 175.487 176.094 -0.022 0.000 1.090 188 V CA -0.225 62.043 62.300 -0.053 0.000 0.930 188 V CB 1.648 33.422 31.823 -0.080 0.000 1.014 188 V HN 0.335 nan 8.190 nan 0.000 0.425 189 A N 2.875 125.699 122.820 0.007 0.000 2.449 189 A HA 1.031 5.350 4.320 -0.002 0.000 0.302 189 A C -0.443 177.186 177.584 0.075 0.000 1.048 189 A CA -0.065 52.010 52.037 0.064 0.000 0.708 189 A CB 2.064 21.149 19.000 0.142 0.000 1.274 189 A HN 1.577 nan 8.150 nan 0.000 0.410 190 S N 0.260 116.018 115.700 0.097 0.000 2.587 190 S HA 0.888 5.357 4.470 -0.002 0.000 0.269 190 S C -0.909 173.766 174.600 0.125 0.000 1.154 190 S CA -0.518 57.710 58.200 0.046 0.000 0.824 190 S CB 1.108 64.255 63.200 -0.089 0.000 1.118 190 S HN 2.037 nan 8.310 nan 0.000 0.462 191 F N -1.068 118.901 119.950 0.032 0.000 2.713 191 F HA 0.928 5.455 4.527 -0.001 0.000 0.311 191 F C -1.282 174.435 175.800 -0.139 0.000 1.141 191 F CA -0.750 57.166 58.000 -0.140 0.000 0.939 191 F CB 1.083 40.038 39.000 -0.076 0.000 1.325 191 F HN 0.996 nan 8.300 nan 0.000 0.453 192 E N 1.709 121.918 120.200 0.016 0.000 2.392 192 E HA 0.847 5.196 4.350 -0.002 0.000 0.279 192 E C -2.067 174.527 176.600 -0.010 0.000 0.964 192 E CA -1.386 55.027 56.400 0.023 0.000 0.777 192 E CB 2.277 31.988 29.700 0.019 0.000 1.249 192 E HN 1.309 nan 8.360 nan 0.000 0.449 193 A N 1.475 124.346 122.820 0.084 0.000 2.515 193 A HA 0.804 5.122 4.320 -0.002 0.000 0.298 193 A C -1.038 176.672 177.584 0.210 0.000 1.059 193 A CA -0.629 51.458 52.037 0.082 0.000 0.698 193 A CB 2.343 21.172 19.000 -0.285 0.000 1.289 193 A HN 0.517 nan 8.150 nan 0.000 0.404 194 T N 1.527 116.261 114.554 0.298 0.000 2.952 194 T HA 0.706 5.054 4.350 -0.002 0.000 0.305 194 T C -1.206 173.794 174.700 0.500 0.000 1.064 194 T CA -0.207 62.050 62.100 0.262 0.000 1.008 194 T CB 0.947 69.860 68.868 0.075 0.000 1.078 194 T HN 1.317 nan 8.240 nan 0.000 0.459 195 F N -0.485 119.639 119.950 0.290 0.000 2.628 195 F HA 0.768 5.294 4.527 -0.001 0.000 0.309 195 F C -0.387 175.592 175.800 0.300 0.000 1.108 195 F CA -1.097 57.112 58.000 0.349 0.000 0.971 195 F CB 0.968 40.151 39.000 0.305 0.000 1.279 195 F HN 0.538 nan 8.300 nan 0.000 0.441 196 T N 1.073 115.902 114.554 0.458 0.000 2.859 196 T HA 0.816 5.165 4.350 -0.002 0.000 0.281 196 T C -0.892 174.061 174.700 0.422 0.000 1.005 196 T CA -0.513 61.722 62.100 0.225 0.000 1.025 196 T CB 1.466 70.405 68.868 0.119 0.000 0.977 196 T HN 0.912 nan 8.240 nan 0.000 0.458 197 F N 1.033 121.135 119.950 0.253 0.000 2.629 197 F HA 0.863 5.389 4.527 -0.002 0.000 0.316 197 F C -1.679 174.259 175.800 0.231 0.000 1.081 197 F CA -1.969 56.198 58.000 0.278 0.000 0.954 197 F CB 1.522 40.745 39.000 0.371 0.000 1.337 197 F HN 0.589 nan 8.300 nan 0.000 0.474 198 L N 3.281 124.731 121.223 0.378 0.000 2.471 198 L HA 0.568 4.907 4.340 -0.002 0.000 0.263 198 L C -1.657 175.411 176.870 0.330 0.000 0.985 198 L CA -0.708 54.296 54.840 0.273 0.000 0.868 198 L CB 1.064 43.223 42.059 0.167 0.000 1.203 198 L HN 0.698 nan 8.230 nan 0.000 0.429 199 I N 4.799 125.619 120.570 0.416 0.000 2.307 199 I HA 0.404 4.573 4.170 -0.002 0.000 0.289 199 I C -0.203 176.039 176.117 0.208 0.000 1.021 199 I CA -0.397 61.097 61.300 0.324 0.000 1.224 199 I CB 1.113 39.353 38.000 0.401 0.000 1.376 199 I HN 0.553 nan 8.210 nan 0.000 0.470 200 K N 4.911 125.397 120.400 0.144 0.000 2.443 200 K HA 0.629 4.948 4.320 -0.002 0.000 0.252 200 K C -1.261 175.384 176.600 0.075 0.000 0.933 200 K CA -0.397 55.946 56.287 0.093 0.000 0.792 200 K CB 2.105 34.651 32.500 0.077 0.000 1.185 200 K HN 0.516 nan 8.250 nan 0.000 0.425 201 S N 3.333 119.065 115.700 0.054 0.000 2.540 201 S HA 0.504 4.973 4.470 -0.002 0.000 0.275 201 S C -2.178 172.439 174.600 0.028 0.000 1.123 201 S CA -1.410 56.819 58.200 0.048 0.000 0.907 201 S CB 1.542 64.777 63.200 0.059 0.000 1.081 201 S HN 0.647 nan 8.310 nan 0.000 0.476 202 P HA 0.126 nan 4.420 nan 0.000 0.230 202 P C -0.197 177.107 177.300 0.007 0.000 1.168 202 P CA 0.370 63.480 63.100 0.016 0.000 0.793 202 P CB -0.336 31.377 31.700 0.023 0.000 0.851 203 D N -0.047 120.364 120.400 0.018 0.000 2.348 203 D HA 0.076 4.715 4.640 -0.002 0.000 0.249 203 D C 1.448 177.704 176.300 -0.073 0.000 1.110 203 D CA -0.415 53.584 54.000 -0.001 0.000 0.967 203 D CB 0.456 41.293 40.800 0.063 0.000 1.139 203 D HN -0.129 nan 8.370 nan 0.000 0.466 204 S N -0.031 115.573 115.700 -0.159 0.000 2.359 204 S HA -0.211 4.258 4.470 -0.002 0.000 0.224 204 S C 0.621 174.964 174.600 -0.428 0.000 1.035 204 S CA 0.707 58.709 58.200 -0.329 0.000 1.018 204 S CB -0.655 62.261 63.200 -0.472 0.000 0.876 204 S HN 0.611 nan 8.310 nan 0.000 0.448 205 H N 3.066 122.039 119.070 -0.162 0.000 2.673 205 H HA 0.509 5.064 4.556 -0.002 0.000 0.293 205 H C -2.660 172.621 175.328 -0.079 0.000 1.065 205 H CA -2.369 53.584 56.048 -0.160 0.000 1.236 205 H CB 0.922 30.514 29.762 -0.283 0.000 1.389 205 H HN 0.419 nan 8.280 nan 0.000 0.481 206 P HA 0.426 nan 4.420 nan 0.000 0.274 206 P C -0.647 176.790 177.300 0.228 0.000 1.246 206 P CA -0.411 62.776 63.100 0.145 0.000 0.795 206 P CB 1.792 33.551 31.700 0.099 0.000 1.006 207 A N 0.538 123.466 122.820 0.180 0.000 2.608 207 A HA 0.399 4.718 4.320 -0.002 0.000 0.292 207 A C -0.200 177.442 177.584 0.095 0.000 1.066 207 A CA -0.448 51.684 52.037 0.158 0.000 0.676 207 A CB 0.657 19.662 19.000 0.009 0.000 1.277 207 A HN 0.480 nan 8.150 nan 0.000 0.413 208 D N -0.286 120.160 120.400 0.077 0.000 2.449 208 D HA 0.411 5.050 4.640 -0.002 0.000 0.210 208 D C 0.722 177.096 176.300 0.122 0.000 1.094 208 D CA 1.481 55.544 54.000 0.105 0.000 0.846 208 D CB 1.331 42.162 40.800 0.051 0.000 1.003 208 D HN 1.342 nan 8.370 nan 0.000 0.504 209 G N 0.642 109.502 108.800 0.100 0.000 2.361 209 G HA2 0.125 4.084 3.960 -0.002 0.000 0.331 209 G HA3 0.125 4.084 3.960 -0.002 0.000 0.331 209 G C -1.647 173.272 174.900 0.031 0.000 1.324 209 G CA -0.903 44.255 45.100 0.098 0.000 0.984 209 G HN 0.031 nan 8.290 nan 0.000 0.586 210 I N 0.139 120.706 120.570 -0.005 0.000 2.828 210 I HA 0.773 4.942 4.170 -0.002 0.000 0.302 210 I C 0.251 176.331 176.117 -0.062 0.000 1.101 210 I CA -0.940 60.318 61.300 -0.070 0.000 1.031 210 I CB 2.241 40.174 38.000 -0.111 0.000 1.231 210 I HN 1.236 nan 8.210 nan 0.000 0.427 211 A N 3.877 126.648 122.820 -0.082 0.000 2.549 211 A HA 0.726 5.045 4.320 -0.002 0.000 0.297 211 A C -1.716 175.885 177.584 0.029 0.000 1.061 211 A CA -0.403 51.641 52.037 0.013 0.000 0.690 211 A CB 1.590 20.600 19.000 0.016 0.000 1.287 211 A HN 0.557 nan 8.150 nan 0.000 0.402 212 F N 2.780 122.750 119.950 0.034 0.000 2.420 212 F HA 0.784 5.311 4.527 -0.001 0.000 0.342 212 F C -0.821 175.080 175.800 0.168 0.000 1.113 212 F CA -1.375 56.634 58.000 0.015 0.000 1.059 212 F CB 0.835 39.956 39.000 0.201 0.000 1.128 212 F HN 0.618 nan 8.300 nan 0.000 0.475 213 F N 5.109 124.507 119.950 -0.919 0.000 2.629 213 F HA 0.825 5.351 4.527 -0.002 0.000 0.316 213 F C -1.956 173.406 175.800 -0.730 0.000 1.081 213 F CA -1.523 56.085 58.000 -0.653 0.000 0.954 213 F CB 1.355 40.129 39.000 -0.377 0.000 1.337 213 F HN 0.284 nan 8.300 nan 0.000 0.474 214 I N 2.402 122.782 120.570 -0.316 0.000 2.498 214 I HA 0.609 4.778 4.170 -0.002 0.000 0.290 214 I C -0.737 175.378 176.117 -0.004 0.000 1.032 214 I CA -0.512 60.618 61.300 -0.283 0.000 1.073 214 I CB 2.212 40.093 38.000 -0.199 0.000 1.251 214 I HN 0.941 nan 8.210 nan 0.000 0.426 215 S N 4.058 119.764 115.700 0.010 0.000 2.705 215 S HA 0.498 4.967 4.470 -0.002 0.000 0.280 215 S C -1.009 173.627 174.600 0.061 0.000 1.174 215 S CA -1.131 57.124 58.200 0.091 0.000 0.823 215 S CB 1.456 64.772 63.200 0.193 0.000 1.162 215 S HN 0.632 nan 8.310 nan 0.000 0.487 216 N N 0.954 119.692 118.700 0.064 0.000 2.416 216 N HA 0.072 4.811 4.740 -0.002 0.000 0.246 216 N C 1.732 177.265 175.510 0.039 0.000 1.260 216 N CA 0.055 53.141 53.050 0.059 0.000 0.897 216 N CB 0.177 38.693 38.487 0.048 0.000 1.110 216 N HN 0.898 nan 8.380 nan 0.000 0.439 217 I N -1.846 118.744 120.570 0.033 0.000 2.248 217 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 217 I C 0.769 176.866 176.117 -0.033 0.000 1.107 217 I CA 1.670 62.969 61.300 -0.002 0.000 1.373 217 I CB -0.486 37.505 38.000 -0.014 0.000 1.055 217 I HN 0.422 nan 8.210 nan 0.000 0.418 218 D N 1.456 121.840 120.400 -0.028 0.000 2.434 218 D HA 0.052 4.691 4.640 -0.002 0.000 0.232 218 D C 0.687 176.970 176.300 -0.028 0.000 1.166 218 D CA -0.133 53.842 54.000 -0.040 0.000 0.830 218 D CB -0.220 40.556 40.800 -0.040 0.000 0.960 218 D HN 0.291 nan 8.370 nan 0.000 0.497 219 S N -0.341 115.353 115.700 -0.009 0.000 2.560 219 S HA 0.310 4.779 4.470 -0.002 0.000 0.284 219 S C -0.083 174.500 174.600 -0.028 0.000 1.327 219 S CA -0.179 58.016 58.200 -0.009 0.000 1.055 219 S CB 0.454 63.679 63.200 0.043 0.000 0.868 219 S HN 0.234 nan 8.310 nan 0.000 0.506 220 S N 2.854 118.517 115.700 -0.062 0.000 2.627 220 S HA 0.497 4.966 4.470 -0.002 0.000 0.283 220 S C -0.561 173.967 174.600 -0.120 0.000 1.127 220 S CA -0.763 57.392 58.200 -0.075 0.000 0.863 220 S CB 0.979 64.142 63.200 -0.061 0.000 1.121 220 S HN 0.753 nan 8.310 nan 0.000 0.479 221 I N 3.107 123.604 120.570 -0.122 0.000 2.662 221 I HA 0.115 4.284 4.170 -0.002 0.000 0.285 221 I C -2.163 173.883 176.117 -0.119 0.000 1.161 221 I CA -1.305 59.905 61.300 -0.150 0.000 1.415 221 I CB 0.096 38.021 38.000 -0.124 0.000 1.385 221 I HN 0.312 nan 8.210 nan 0.000 0.552 222 P HA -0.020 nan 4.420 nan 0.000 0.268 222 P C -0.225 177.035 177.300 -0.066 0.000 1.205 222 P CA -0.124 62.923 63.100 -0.088 0.000 0.771 222 P CB 0.575 32.224 31.700 -0.086 0.000 0.858 223 S N 2.599 118.270 115.700 -0.048 0.000 2.563 223 S HA 0.266 4.734 4.470 -0.002 0.000 0.294 223 S C 1.531 176.109 174.600 -0.036 0.000 1.279 223 S CA 0.869 59.045 58.200 -0.040 0.000 1.069 223 S CB -1.204 61.977 63.200 -0.031 0.000 0.828 223 S HN 0.907 nan 8.310 nan 0.000 0.497 224 G N 3.232 112.009 108.800 -0.038 0.000 2.175 224 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.265 224 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.265 224 G C 0.530 175.409 174.900 -0.035 0.000 0.979 224 G CA 0.736 45.816 45.100 -0.035 0.000 0.663 224 G HN 1.775 nan 8.290 nan 0.000 0.533 225 S N 0.533 116.206 115.700 -0.045 0.000 3.120 225 S HA 0.402 4.871 4.470 -0.002 0.000 0.259 225 S C 1.102 175.671 174.600 -0.051 0.000 1.191 225 S CA 0.843 59.017 58.200 -0.045 0.000 1.257 225 S CB -0.586 62.572 63.200 -0.070 0.000 0.964 225 S HN 1.321 nan 8.310 nan 0.000 0.473 226 T N -2.198 112.328 114.554 -0.046 0.000 2.771 226 T HA 0.688 5.037 4.350 -0.002 0.000 0.290 226 T C 1.357 176.034 174.700 -0.038 0.000 1.005 226 T CA -0.142 61.929 62.100 -0.049 0.000 0.944 226 T CB 0.079 68.916 68.868 -0.052 0.000 1.147 226 T HN 1.136 nan 8.240 nan 0.000 0.534 227 G N 1.716 110.490 108.800 -0.044 0.000 2.634 227 G HA2 -0.426 3.533 3.960 -0.002 0.000 0.309 227 G HA3 -0.426 3.533 3.960 -0.002 0.000 0.309 227 G C 0.942 175.840 174.900 -0.003 0.000 1.265 227 G CA 1.205 46.280 45.100 -0.042 0.000 0.998 227 G HN 1.251 nan 8.290 nan 0.000 0.551 228 R N 0.730 121.241 120.500 0.018 0.000 2.249 228 R HA 0.097 4.436 4.340 -0.002 0.000 0.230 228 R C 2.306 178.651 176.300 0.074 0.000 1.121 228 R CA 1.920 58.061 56.100 0.069 0.000 0.997 228 R CB -0.423 29.928 30.300 0.086 0.000 0.867 228 R HN 0.515 nan 8.270 nan 0.000 0.465 229 L N 1.156 122.412 121.223 0.055 0.000 2.599 229 L HA 0.143 4.482 4.340 -0.002 0.000 0.230 229 L C 0.737 177.644 176.870 0.062 0.000 1.141 229 L CA 0.073 54.968 54.840 0.092 0.000 0.877 229 L CB -0.280 41.821 42.059 0.069 0.000 1.009 229 L HN 0.218 nan 8.230 nan 0.000 0.447 230 L N 0.477 121.708 121.223 0.013 0.000 4.111 230 L HA -0.314 4.025 4.340 -0.002 0.000 0.428 230 L C 1.221 178.004 176.870 -0.145 0.000 1.149 230 L CA 0.448 55.261 54.840 -0.044 0.000 0.981 230 L CB -2.466 39.585 42.059 -0.013 0.000 1.914 230 L HN 0.558 nan 8.230 nan 0.000 1.016 231 G N -1.101 107.610 108.800 -0.148 0.000 2.168 231 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.257 231 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.257 231 G C 0.642 175.312 174.900 -0.384 0.000 0.997 231 G CA 0.657 45.623 45.100 -0.225 0.000 0.708 231 G HN 0.469 nan 8.290 nan 0.000 0.520 232 L N -2.436 118.525 121.223 -0.437 0.000 2.577 232 L HA 0.485 4.824 4.340 -0.002 0.000 0.225 232 L C 0.735 177.062 176.870 -0.905 0.000 1.053 232 L CA 0.093 54.452 54.840 -0.801 0.000 0.866 232 L CB 0.181 41.623 42.059 -1.028 0.000 1.132 232 L HN 0.121 nan 8.230 nan 0.000 0.486 233 F N 0.023 119.894 119.950 -0.131 0.000 2.538 233 F HA 0.407 4.933 4.527 -0.002 0.000 0.325 233 F C -1.589 174.168 175.800 -0.072 0.000 1.066 233 F CA -2.145 55.802 58.000 -0.088 0.000 0.946 233 F CB 0.627 39.589 39.000 -0.063 0.000 1.199 233 F HN -0.312 nan 8.300 nan 0.000 0.473 234 P HA -0.001 nan 4.420 nan 0.000 0.224 234 P C -0.695 176.639 177.300 0.056 0.000 1.157 234 P CA 1.142 64.276 63.100 0.057 0.000 0.799 234 P CB 0.334 32.059 31.700 0.042 0.000 0.809 235 D N -2.000 118.447 120.400 0.078 0.000 2.759 235 D HA 0.434 5.073 4.640 -0.002 0.000 0.321 235 D C -0.508 175.796 176.300 0.008 0.000 1.267 235 D CA -0.925 53.095 54.000 0.033 0.000 0.933 235 D CB -0.078 40.729 40.800 0.012 0.000 1.431 235 D HN -0.154 nan 8.370 nan 0.000 0.504 236 A N -0.362 122.445 122.820 -0.023 0.000 2.532 236 A HA 0.254 4.573 4.320 -0.002 0.000 0.273 236 A C 0.063 177.593 177.584 -0.090 0.000 1.342 236 A CA -0.484 51.516 52.037 -0.062 0.000 0.929 236 A CB -1.414 17.566 19.000 -0.034 0.000 1.051 236 A HN 0.443 nan 8.150 nan 0.000 0.521 237 N N 0.000 118.648 118.700 -0.087 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 237 N CA 0.000 53.000 53.050 -0.083 0.000 0.885 237 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667