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 1qdo_1_C 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 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 D N 1.356 121.755 120.400 -0.002 0.000 2.225 2 D HA 0.606 5.243 4.640 -0.005 0.000 0.249 2 D C -0.208 176.109 176.300 0.027 0.000 1.052 2 D CA 0.542 54.539 54.000 -0.005 0.000 0.909 2 D CB 1.634 42.401 40.800 -0.055 0.000 1.186 2 D HN 0.363 nan 8.370 nan 0.000 0.431 3 T N 2.201 116.778 114.554 0.038 0.000 2.756 3 T HA 0.540 4.887 4.350 -0.005 0.000 0.290 3 T C 0.109 174.849 174.700 0.066 0.000 0.985 3 T CA -0.417 61.724 62.100 0.067 0.000 0.955 3 T CB 0.340 69.256 68.868 0.080 0.000 0.930 3 T HN 0.156 nan 8.240 nan 0.000 0.451 4 I N 3.413 124.038 120.570 0.091 0.000 2.569 4 I HA 0.474 4.641 4.170 -0.005 0.000 0.290 4 I C -0.839 175.368 176.117 0.150 0.000 1.088 4 I CA -1.060 60.293 61.300 0.088 0.000 1.047 4 I CB 2.294 40.280 38.000 -0.023 0.000 1.237 4 I HN 0.257 nan 8.210 nan 0.000 0.421 5 V N 5.172 125.165 119.914 0.131 0.000 2.540 5 V HA 0.874 4.991 4.120 -0.005 0.000 0.302 5 V C -0.043 176.144 176.094 0.155 0.000 1.035 5 V CA -0.314 62.072 62.300 0.144 0.000 0.873 5 V CB 1.581 33.477 31.823 0.122 0.000 0.992 5 V HN 0.869 nan 8.190 nan 0.000 0.428 6 A N 3.884 126.819 122.820 0.191 0.000 2.569 6 A HA 0.941 5.258 4.320 -0.005 0.000 0.290 6 A C -1.433 176.284 177.584 0.223 0.000 1.136 6 A CA -0.613 51.542 52.037 0.196 0.000 0.710 6 A CB 2.340 21.449 19.000 0.182 0.000 1.303 6 A HN 0.692 nan 8.150 nan 0.000 0.413 7 V N 2.440 122.501 119.914 0.245 0.000 2.443 7 V HA 0.253 4.370 4.120 -0.005 0.000 0.272 7 V C 0.069 176.263 176.094 0.166 0.000 1.002 7 V CA -0.407 62.031 62.300 0.229 0.000 0.840 7 V CB 0.849 32.858 31.823 0.309 0.000 1.042 7 V HN 1.016 nan 8.190 nan 0.000 0.446 8 E N 4.730 124.997 120.200 0.111 0.000 2.371 8 E HA 0.436 4.783 4.350 -0.005 0.000 0.257 8 E C -1.102 175.475 176.600 -0.038 0.000 1.134 8 E CA -0.614 55.816 56.400 0.051 0.000 0.919 8 E CB 1.392 31.129 29.700 0.061 0.000 1.025 8 E HN 0.354 nan 8.360 nan 0.000 0.438 9 L N 2.293 123.466 121.223 -0.085 0.000 2.551 9 L HA 0.190 4.527 4.340 -0.005 0.000 0.248 9 L C -0.739 176.191 176.870 0.101 0.000 1.509 9 L CA -0.369 54.345 54.840 -0.210 0.000 0.842 9 L CB 0.851 42.619 42.059 -0.485 0.000 1.087 9 L HN 0.541 nan 8.230 nan 0.000 0.512 10 D N 0.596 120.981 120.400 -0.026 0.000 2.451 10 D HA 0.010 4.647 4.640 -0.005 0.000 0.254 10 D C 1.308 177.682 176.300 0.123 0.000 1.204 10 D CA 0.580 54.526 54.000 -0.091 0.000 0.896 10 D CB 1.209 41.601 40.800 -0.680 0.000 1.136 10 D HN 0.534 nan 8.370 nan 0.000 0.499 11 T N 1.087 115.759 114.554 0.196 0.000 3.001 11 T HA 0.041 4.388 4.350 -0.005 0.000 0.251 11 T C 0.359 175.165 174.700 0.177 0.000 1.040 11 T CA -0.175 62.024 62.100 0.165 0.000 0.985 11 T CB 0.018 68.982 68.868 0.160 0.000 1.011 11 T HN 0.313 nan 8.240 nan 0.000 0.509 12 Y N 3.404 123.760 120.300 0.092 0.000 2.326 12 Y HA 0.487 5.034 4.550 -0.005 0.000 0.329 12 Y C -2.845 173.135 175.900 0.133 0.000 0.973 12 Y CA -2.926 55.238 58.100 0.107 0.000 1.162 12 Y CB 2.156 40.687 38.460 0.118 0.000 1.147 12 Y HN -0.058 nan 8.280 nan 0.000 0.456 13 P HA 0.109 nan 4.420 nan 0.000 0.273 13 P C -1.188 175.969 177.300 -0.238 0.000 1.319 13 P CA 0.099 63.069 63.100 -0.218 0.000 0.885 13 P CB 0.296 31.857 31.700 -0.230 0.000 1.015 14 N N 1.914 120.623 118.700 0.015 0.000 2.918 14 N HA 0.059 4.796 4.740 -0.005 0.000 0.247 14 N C 1.504 177.025 175.510 0.018 0.000 1.117 14 N CA -0.140 52.967 53.050 0.095 0.000 1.005 14 N CB 0.252 38.842 38.487 0.170 0.000 1.297 14 N HN 0.326 nan 8.380 nan 0.000 0.513 15 T N -2.402 112.137 114.554 -0.024 0.000 2.946 15 T HA -0.191 4.156 4.350 -0.005 0.000 0.271 15 T C 1.096 175.780 174.700 -0.026 0.000 1.104 15 T CA 1.042 63.114 62.100 -0.046 0.000 1.114 15 T CB -0.059 68.777 68.868 -0.053 0.000 0.867 15 T HN 0.391 nan 8.240 nan 0.000 0.513 16 D N 2.195 122.595 120.400 0.000 0.000 2.289 16 D HA -0.013 4.624 4.640 -0.005 0.000 0.207 16 D C 1.900 178.197 176.300 -0.005 0.000 0.966 16 D CA 0.563 54.563 54.000 0.001 0.000 0.868 16 D CB -0.354 40.455 40.800 0.015 0.000 0.943 16 D HN 0.739 nan 8.370 nan 0.000 0.514 17 I N -4.496 116.072 120.570 -0.003 0.000 3.976 17 I HA 0.563 4.730 4.170 -0.005 0.000 0.337 17 I C 1.246 177.343 176.117 -0.034 0.000 1.359 17 I CA 0.069 61.361 61.300 -0.014 0.000 1.098 17 I CB 0.845 38.845 38.000 0.001 0.000 1.027 17 I HN 0.054 nan 8.210 nan 0.000 0.394 18 G N 0.760 109.533 108.800 -0.046 0.000 2.211 18 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.201 18 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.201 18 G C -0.373 174.459 174.900 -0.113 0.000 0.997 18 G CA -0.182 44.875 45.100 -0.071 0.000 0.652 18 G HN 0.394 nan 8.290 nan 0.000 0.500 19 D N 2.952 123.295 120.400 -0.096 0.000 2.417 19 D HA 0.419 5.056 4.640 -0.005 0.000 0.250 19 D C -1.460 174.654 176.300 -0.311 0.000 1.166 19 D CA -0.756 53.140 54.000 -0.173 0.000 0.881 19 D CB 1.486 42.289 40.800 0.006 0.000 1.164 19 D HN 0.225 nan 8.370 nan 0.000 0.467 20 P HA 0.032 nan 4.420 nan 0.000 0.274 20 P C 0.101 177.046 177.300 -0.591 0.000 1.231 20 P CA -0.404 62.328 63.100 -0.614 0.000 0.790 20 P CB 0.612 31.767 31.700 -0.908 0.000 0.951 21 S N 0.619 116.086 115.700 -0.389 0.000 2.977 21 S HA -0.026 4.441 4.470 -0.005 0.000 0.241 21 S C 0.205 174.791 174.600 -0.023 0.000 0.994 21 S CA 0.175 58.278 58.200 -0.163 0.000 1.054 21 S CB -1.798 61.389 63.200 -0.022 0.000 0.818 21 S HN 0.545 nan 8.310 nan 0.000 0.534 22 Y N -4.978 115.315 120.300 -0.011 0.000 2.677 22 Y HA 0.701 5.248 4.550 -0.005 0.000 0.334 22 Y C -3.595 172.406 175.900 0.168 0.000 1.196 22 Y CA -3.439 54.679 58.100 0.031 0.000 1.059 22 Y CB -0.164 38.308 38.460 0.021 0.000 1.315 22 Y HN -0.212 nan 8.280 nan 0.000 0.455 23 P HA 0.128 nan 4.420 nan 0.000 0.264 23 P C -0.719 176.932 177.300 0.585 0.000 1.183 23 P CA 0.992 64.262 63.100 0.284 0.000 0.763 23 P CB 0.170 31.841 31.700 -0.049 0.000 0.807 24 H N 1.915 121.263 119.070 0.463 0.000 2.933 24 H HA 0.640 5.193 4.556 -0.005 0.000 0.310 24 H C -0.910 174.685 175.328 0.445 0.000 1.351 24 H CA -1.119 55.218 56.048 0.481 0.000 1.137 24 H CB 1.059 30.977 29.762 0.260 0.000 1.853 24 H HN 0.321 nan 8.280 nan 0.000 0.539 25 I N -0.864 119.905 120.570 0.331 0.000 2.608 25 I HA 0.855 5.022 4.170 -0.005 0.000 0.295 25 I C -0.782 175.445 176.117 0.183 0.000 1.049 25 I CA -0.760 60.593 61.300 0.089 0.000 1.063 25 I CB 2.267 40.231 38.000 -0.061 0.000 1.248 25 I HN 0.810 nan 8.210 nan 0.000 0.424 26 G N 5.568 114.448 108.800 0.134 0.000 2.694 26 G HA2 0.687 4.644 3.960 -0.005 0.000 0.290 26 G HA3 0.687 4.644 3.960 -0.005 0.000 0.290 26 G C -1.513 173.452 174.900 0.108 0.000 1.386 26 G CA -0.847 44.344 45.100 0.152 0.000 0.872 26 G HN 0.646 nan 8.290 nan 0.000 0.475 27 I N 1.676 122.285 120.570 0.066 0.000 2.359 27 I HA 0.231 4.398 4.170 -0.005 0.000 0.284 27 I C -1.051 175.044 176.117 -0.037 0.000 1.018 27 I CA -0.718 60.608 61.300 0.042 0.000 1.173 27 I CB 1.568 39.588 38.000 0.034 0.000 1.326 27 I HN 0.207 nan 8.210 nan 0.000 0.462 28 D N 7.871 128.296 120.400 0.042 0.000 2.232 28 D HA 0.407 5.044 4.640 -0.005 0.000 0.242 28 D C -0.215 176.111 176.300 0.043 0.000 1.093 28 D CA -0.127 53.885 54.000 0.020 0.000 0.845 28 D CB 2.074 42.962 40.800 0.146 0.000 1.124 28 D HN 0.169 nan 8.370 nan 0.000 0.467 29 I N 2.166 122.714 120.570 -0.037 0.000 2.437 29 I HA 0.132 4.299 4.170 -0.005 0.000 0.279 29 I C 0.742 176.862 176.117 0.006 0.000 1.028 29 I CA -0.575 60.734 61.300 0.015 0.000 1.142 29 I CB 0.970 38.969 38.000 -0.001 0.000 1.266 29 I HN 0.450 nan 8.210 nan 0.000 0.461 30 K N 1.689 122.141 120.400 0.087 0.000 3.193 30 K HA -0.211 4.106 4.320 -0.005 0.000 0.294 30 K C 0.100 176.679 176.600 -0.034 0.000 1.185 30 K CA 1.271 57.617 56.287 0.097 0.000 0.866 30 K CB -0.624 31.911 32.500 0.058 0.000 1.227 30 K HN 0.717 nan 8.250 nan 0.000 0.467 31 S N -1.374 114.145 115.700 -0.302 0.000 2.543 31 S HA 0.296 4.763 4.470 -0.005 0.000 0.274 31 S C 0.107 173.998 174.600 -1.182 0.000 1.149 31 S CA -0.390 57.378 58.200 -0.721 0.000 0.866 31 S CB 1.996 64.994 63.200 -0.338 0.000 1.111 31 S HN 0.120 nan 8.310 nan 0.000 0.457 32 V N 3.492 122.542 119.914 -1.440 0.000 2.970 32 V HA 0.242 4.359 4.120 -0.005 0.000 0.260 32 V C 0.899 176.808 176.094 -0.309 0.000 1.100 32 V CA 1.247 63.040 62.300 -0.844 0.000 1.122 32 V CB -0.601 30.990 31.823 -0.386 0.000 0.721 32 V HN 0.711 nan 8.190 nan 0.000 0.483 33 R N 1.638 121.966 120.500 -0.287 0.000 2.248 33 R HA 0.274 4.611 4.340 -0.005 0.000 0.337 33 R C 0.319 176.531 176.300 -0.147 0.000 1.106 33 R CA -0.029 55.978 56.100 -0.155 0.000 0.959 33 R CB 0.515 30.735 30.300 -0.134 0.000 1.075 33 R HN 0.405 nan 8.270 nan 0.000 0.480 34 S N 3.312 118.959 115.700 -0.088 0.000 2.544 34 S HA -0.003 4.464 4.470 -0.005 0.000 0.290 34 S C 1.130 175.653 174.600 -0.128 0.000 1.276 34 S CA -0.448 57.705 58.200 -0.079 0.000 1.075 34 S CB 0.900 64.111 63.200 0.018 0.000 0.849 34 S HN 0.446 nan 8.310 nan 0.000 0.494 35 K N 1.420 121.673 120.400 -0.244 0.000 2.147 35 K HA 0.004 4.321 4.320 -0.005 0.000 0.205 35 K C 0.598 177.064 176.600 -0.224 0.000 1.049 35 K CA 1.228 57.300 56.287 -0.357 0.000 0.936 35 K CB -0.110 31.848 32.500 -0.903 0.000 0.722 35 K HN 0.573 nan 8.250 nan 0.000 0.446 36 K N 0.014 120.314 120.400 -0.166 0.000 2.527 36 K HA 0.196 4.513 4.320 -0.005 0.000 0.260 36 K C -1.183 175.455 176.600 0.062 0.000 0.937 36 K CA -0.406 55.901 56.287 0.033 0.000 0.826 36 K CB 1.813 34.431 32.500 0.197 0.000 1.359 36 K HN 0.027 nan 8.250 nan 0.000 0.434 37 T N -0.538 114.075 114.554 0.098 0.000 2.812 37 T HA 0.934 5.281 4.350 -0.005 0.000 0.294 37 T C -1.225 173.581 174.700 0.176 0.000 1.159 37 T CA -0.724 61.463 62.100 0.145 0.000 1.008 37 T CB 1.681 70.611 68.868 0.103 0.000 1.289 37 T HN 0.822 nan 8.240 nan 0.000 0.514 38 A N 0.891 123.860 122.820 0.249 0.000 2.532 38 A HA 0.660 4.977 4.320 -0.005 0.000 0.296 38 A C -0.528 177.291 177.584 0.392 0.000 1.058 38 A CA -0.953 51.245 52.037 0.268 0.000 0.729 38 A CB 1.232 20.351 19.000 0.199 0.000 1.285 38 A HN 1.090 nan 8.150 nan 0.000 0.396 39 K N 0.847 121.492 120.400 0.408 0.000 2.561 39 K HA 0.138 4.455 4.320 -0.005 0.000 0.280 39 K C -0.790 176.048 176.600 0.397 0.000 0.975 39 K CA 0.595 57.117 56.287 0.392 0.000 1.024 39 K CB 0.350 32.801 32.500 -0.082 0.000 0.883 39 K HN 0.717 nan 8.250 nan 0.000 0.496 40 W N 5.204 126.635 121.300 0.218 0.000 2.781 40 W HA 0.280 4.937 4.660 -0.005 0.000 0.333 40 W C -1.056 175.551 176.519 0.147 0.000 1.047 40 W CA -1.144 56.313 57.345 0.187 0.000 1.236 40 W CB 0.759 30.345 29.460 0.211 0.000 1.394 40 W HN 0.516 nan 8.180 nan 0.000 0.466 41 N N 6.967 125.731 118.700 0.106 0.000 3.178 41 N HA -0.004 4.733 4.740 -0.005 0.000 0.300 41 N C 0.384 175.651 175.510 -0.404 0.000 1.242 41 N CA -0.015 52.955 53.050 -0.133 0.000 1.192 41 N CB 0.115 38.583 38.487 -0.033 0.000 1.463 41 N HN 0.400 nan 8.380 nan 0.000 0.539 42 M N 1.809 120.886 119.600 -0.871 0.000 2.409 42 M HA -0.091 4.386 4.480 -0.005 0.000 0.376 42 M C -0.351 175.658 176.300 -0.485 0.000 1.631 42 M CA 1.034 55.721 55.300 -1.023 0.000 0.987 42 M CB -0.142 31.756 32.600 -1.170 0.000 2.090 42 M HN 0.288 nan 8.290 nan 0.000 0.474 43 Q N 4.200 123.744 119.800 -0.426 0.000 2.347 43 Q HA 0.215 4.552 4.340 -0.005 0.000 0.262 43 Q C -0.529 175.410 176.000 -0.102 0.000 0.980 43 Q CA -0.491 55.071 55.803 -0.403 0.000 0.867 43 Q CB 0.963 29.224 28.738 -0.794 0.000 1.242 43 Q HN 0.606 nan 8.270 nan 0.000 0.453 44 N N 1.130 119.785 118.700 -0.076 0.000 2.416 44 N HA 0.202 4.939 4.740 -0.005 0.000 0.265 44 N C 0.733 176.269 175.510 0.042 0.000 1.195 44 N CA 1.308 54.364 53.050 0.010 0.000 0.943 44 N CB 0.338 38.809 38.487 -0.027 0.000 1.115 44 N HN 0.805 nan 8.380 nan 0.000 0.481 45 G N 2.479 111.346 108.800 0.111 0.000 2.213 45 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.226 45 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.226 45 G C -0.159 174.821 174.900 0.134 0.000 0.992 45 G CA -0.216 44.948 45.100 0.106 0.000 0.632 45 G HN 0.595 nan 8.290 nan 0.000 0.511 46 K N 0.385 120.898 120.400 0.188 0.000 2.118 46 K HA 0.625 4.942 4.320 -0.005 0.000 0.254 46 K C 0.159 176.936 176.600 0.295 0.000 0.961 46 K CA -0.785 55.640 56.287 0.230 0.000 0.876 46 K CB 2.582 35.217 32.500 0.226 0.000 1.077 46 K HN 0.007 nan 8.250 nan 0.000 0.440 47 V N 2.445 122.456 119.914 0.161 0.000 2.439 47 V HA 0.154 4.271 4.120 -0.005 0.000 0.271 47 V C 0.811 176.782 176.094 -0.205 0.000 1.040 47 V CA -0.158 62.144 62.300 0.002 0.000 1.002 47 V CB 0.606 32.430 31.823 0.001 0.000 1.000 47 V HN 0.933 nan 8.190 nan 0.000 0.477 48 G N 3.837 112.223 108.800 -0.689 0.000 2.613 48 G HA2 0.733 4.690 3.960 -0.005 0.000 0.303 48 G HA3 0.733 4.690 3.960 -0.005 0.000 0.303 48 G C -0.577 173.688 174.900 -1.059 0.000 1.312 48 G CA -0.442 43.911 45.100 -1.246 0.000 1.036 48 G HN 0.617 nan 8.290 nan 0.000 0.513 49 T N -0.749 113.295 114.554 -0.850 0.000 3.041 49 T HA 0.634 4.981 4.350 -0.005 0.000 0.321 49 T C -0.746 173.729 174.700 -0.375 0.000 1.184 49 T CA -0.057 61.743 62.100 -0.499 0.000 1.050 49 T CB 1.726 70.434 68.868 -0.268 0.000 1.159 49 T HN 1.112 nan 8.240 nan 0.000 0.469 50 A N 2.240 124.804 122.820 -0.426 0.000 2.393 50 A HA 0.798 5.115 4.320 -0.005 0.000 0.306 50 A C -1.344 176.040 177.584 -0.333 0.000 1.050 50 A CA -0.604 51.170 52.037 -0.440 0.000 0.724 50 A CB 1.286 19.804 19.000 -0.804 0.000 1.248 50 A HN 0.863 nan 8.150 nan 0.000 0.424 51 H N 2.179 121.104 119.070 -0.242 0.000 2.744 51 H HA 0.562 5.115 4.556 -0.005 0.000 0.339 51 H C -1.914 173.365 175.328 -0.082 0.000 1.004 51 H CA -0.339 55.622 56.048 -0.146 0.000 1.257 51 H CB 1.239 30.932 29.762 -0.114 0.000 1.552 51 H HN 0.500 nan 8.280 nan 0.000 0.522 52 I N 6.772 127.259 120.570 -0.139 0.000 2.433 52 I HA 0.268 4.435 4.170 -0.005 0.000 0.292 52 I C 0.068 176.170 176.117 -0.025 0.000 1.001 52 I CA -0.544 60.762 61.300 0.011 0.000 1.119 52 I CB 1.528 39.570 38.000 0.070 0.000 1.289 52 I HN 0.393 nan 8.210 nan 0.000 0.438 53 I N 3.845 124.411 120.570 -0.006 0.000 2.865 53 I HA 0.640 4.807 4.170 -0.005 0.000 0.302 53 I C -2.034 173.948 176.117 -0.226 0.000 1.140 53 I CA -0.898 60.309 61.300 -0.156 0.000 1.021 53 I CB 2.318 40.287 38.000 -0.052 0.000 1.233 53 I HN 0.663 nan 8.210 nan 0.000 0.427 54 Y N 4.386 124.307 120.300 -0.632 0.000 2.558 54 Y HA 0.583 5.130 4.550 -0.005 0.000 0.333 54 Y C -1.807 173.861 175.900 -0.387 0.000 1.125 54 Y CA -0.616 57.163 58.100 -0.535 0.000 1.039 54 Y CB 1.835 39.808 38.460 -0.811 0.000 1.331 54 Y HN 0.952 nan 8.280 nan 0.000 0.456 55 N N 0.481 118.539 118.700 -1.070 0.000 2.308 55 N HA 0.279 5.016 4.740 -0.005 0.000 0.283 55 N C -0.829 174.239 175.510 -0.737 0.000 1.105 55 N CA -0.247 52.405 53.050 -0.663 0.000 0.840 55 N CB 1.858 40.140 38.487 -0.342 0.000 1.633 55 N HN 0.484 nan 8.380 nan 0.000 0.476 56 S N 0.275 115.781 115.700 -0.324 0.000 2.727 56 S HA 0.021 4.489 4.470 -0.005 0.000 0.226 56 S C 0.767 175.286 174.600 -0.134 0.000 0.963 56 S CA 0.345 58.457 58.200 -0.147 0.000 0.950 56 S CB -0.592 62.630 63.200 0.037 0.000 0.779 56 S HN 0.399 nan 8.310 nan 0.000 0.532 57 V N 1.248 121.053 119.914 -0.181 0.000 2.599 57 V HA 0.041 4.158 4.120 -0.005 0.000 0.237 57 V C 2.042 178.056 176.094 -0.133 0.000 1.081 57 V CA 1.162 63.385 62.300 -0.128 0.000 1.107 57 V CB -0.377 31.376 31.823 -0.117 0.000 0.808 57 V HN 0.403 nan 8.190 nan 0.000 0.486 58 D N 0.124 120.419 120.400 -0.175 0.000 2.234 58 D HA -0.026 4.612 4.640 -0.005 0.000 0.205 58 D C 0.687 176.895 176.300 -0.154 0.000 0.962 58 D CA 0.323 54.233 54.000 -0.151 0.000 0.855 58 D CB -0.161 40.542 40.800 -0.161 0.000 0.951 58 D HN 0.391 nan 8.370 nan 0.000 0.500 59 K N 0.262 120.515 120.400 -0.245 0.000 3.419 59 K HA -0.217 4.100 4.320 -0.005 0.000 0.272 59 K C 0.047 176.617 176.600 -0.050 0.000 0.973 59 K CA 0.291 56.482 56.287 -0.160 0.000 0.749 59 K CB -1.096 31.402 32.500 -0.003 0.000 1.403 59 K HN 0.135 nan 8.250 nan 0.000 0.456 60 R N 1.536 121.928 120.500 -0.180 0.000 2.515 60 R HA 0.305 4.642 4.340 -0.005 0.000 0.291 60 R C -1.517 174.849 176.300 0.110 0.000 1.046 60 R CA -0.907 55.202 56.100 0.015 0.000 0.914 60 R CB 1.038 31.313 30.300 -0.042 0.000 1.191 60 R HN 0.172 nan 8.270 nan 0.000 0.435 61 L N 3.515 124.943 121.223 0.340 0.000 2.261 61 L HA 0.435 4.772 4.340 -0.005 0.000 0.289 61 L C -1.165 175.843 176.870 0.229 0.000 1.059 61 L CA 0.442 55.506 54.840 0.373 0.000 0.816 61 L CB 1.479 43.790 42.059 0.419 0.000 1.191 61 L HN 0.528 nan 8.230 nan 0.000 0.431 62 S N 3.691 119.484 115.700 0.154 0.000 2.568 62 S HA 0.965 5.432 4.470 -0.005 0.000 0.302 62 S C -0.683 173.989 174.600 0.119 0.000 1.082 62 S CA -0.417 57.854 58.200 0.118 0.000 1.009 62 S CB 1.847 65.085 63.200 0.064 0.000 1.069 62 S HN 0.916 nan 8.310 nan 0.000 0.500 63 A N 1.486 124.369 122.820 0.104 0.000 2.486 63 A HA 0.798 5.115 4.320 -0.005 0.000 0.300 63 A C -1.424 176.189 177.584 0.048 0.000 1.048 63 A CA -0.636 51.452 52.037 0.084 0.000 0.696 63 A CB 1.247 20.305 19.000 0.096 0.000 1.278 63 A HN 0.620 nan 8.150 nan 0.000 0.405 64 V N 1.649 121.577 119.914 0.025 0.000 2.709 64 V HA 0.634 4.751 4.120 -0.005 0.000 0.308 64 V C -0.732 175.333 176.094 -0.049 0.000 1.062 64 V CA -0.604 61.696 62.300 -0.001 0.000 0.901 64 V CB 1.825 33.644 31.823 -0.006 0.000 1.003 64 V HN 0.747 nan 8.190 nan 0.000 0.425 65 V N 3.682 123.558 119.914 -0.064 0.000 2.483 65 V HA 0.799 4.916 4.120 -0.005 0.000 0.297 65 V C -0.165 175.920 176.094 -0.014 0.000 1.027 65 V CA -0.235 61.996 62.300 -0.116 0.000 0.855 65 V CB 2.010 33.657 31.823 -0.293 0.000 0.995 65 V HN 1.072 nan 8.190 nan 0.000 0.424 66 S N 3.962 119.619 115.700 -0.071 0.000 2.588 66 S HA 0.866 5.333 4.470 -0.005 0.000 0.275 66 S C -1.530 173.010 174.600 -0.099 0.000 1.130 66 S CA -0.839 57.373 58.200 0.021 0.000 0.855 66 S CB 1.914 65.127 63.200 0.022 0.000 1.116 66 S HN 0.393 nan 8.310 nan 0.000 0.472 67 Y N -0.118 120.214 120.300 0.053 0.000 2.524 67 Y HA 0.589 5.135 4.550 -0.005 0.000 0.344 67 Y C -2.644 173.263 175.900 0.013 0.000 1.012 67 Y CA -2.322 55.796 58.100 0.030 0.000 1.068 67 Y CB 1.262 39.763 38.460 0.069 0.000 1.249 67 Y HN 0.459 nan 8.280 nan 0.000 0.468 68 P HA 0.110 nan 4.420 nan 0.000 0.265 68 P C -1.063 176.289 177.300 0.087 0.000 1.222 68 P CA 0.328 63.480 63.100 0.087 0.000 0.767 68 P CB -0.027 31.711 31.700 0.064 0.000 0.801 69 N N 1.178 119.916 118.700 0.064 0.000 2.699 69 N HA -0.005 4.732 4.740 -0.005 0.000 0.257 69 N C -0.637 174.905 175.510 0.053 0.000 1.077 69 N CA 0.681 53.758 53.050 0.046 0.000 0.702 69 N CB -1.467 37.039 38.487 0.031 0.000 0.886 69 N HN 0.575 nan 8.380 nan 0.000 0.549 70 A N -0.116 122.749 122.820 0.075 0.000 2.599 70 A HA 0.475 4.792 4.320 -0.005 0.000 0.294 70 A C -1.247 176.399 177.584 0.103 0.000 1.055 70 A CA -0.862 51.223 52.037 0.080 0.000 0.683 70 A CB 1.309 20.367 19.000 0.098 0.000 1.278 70 A HN 0.168 nan 8.150 nan 0.000 0.412 71 D N 1.562 122.016 120.400 0.089 0.000 2.382 71 D HA 0.361 4.998 4.640 -0.005 0.000 0.240 71 D C 0.598 176.986 176.300 0.146 0.000 1.146 71 D CA 0.930 54.986 54.000 0.093 0.000 0.897 71 D CB 1.033 41.875 40.800 0.071 0.000 1.197 71 D HN 0.655 nan 8.370 nan 0.000 0.432 72 S N -0.257 115.513 115.700 0.116 0.000 2.541 72 S HA 0.627 5.094 4.470 -0.005 0.000 0.283 72 S C -0.339 174.339 174.600 0.130 0.000 1.196 72 S CA -1.017 57.258 58.200 0.125 0.000 1.062 72 S CB 1.923 65.161 63.200 0.063 0.000 1.009 72 S HN 0.497 nan 8.310 nan 0.000 0.502 73 A N 2.447 125.361 122.820 0.157 0.000 2.301 73 A HA 0.721 5.038 4.320 -0.005 0.000 0.312 73 A C 0.147 177.785 177.584 0.090 0.000 1.182 73 A CA -0.596 51.534 52.037 0.155 0.000 0.826 73 A CB 0.618 19.761 19.000 0.239 0.000 1.134 73 A HN 0.812 nan 8.150 nan 0.000 0.501 74 T N 0.933 115.541 114.554 0.091 0.000 2.893 74 T HA 0.640 4.987 4.350 -0.005 0.000 0.291 74 T C -1.265 173.491 174.700 0.092 0.000 1.028 74 T CA -0.397 61.746 62.100 0.072 0.000 0.995 74 T CB 1.601 70.503 68.868 0.056 0.000 1.051 74 T HN 1.064 nan 8.240 nan 0.000 0.470 75 V N 1.986 121.956 119.914 0.093 0.000 2.924 75 V HA 0.743 4.860 4.120 -0.005 0.000 0.300 75 V C -1.514 174.656 176.094 0.127 0.000 1.227 75 V CA -0.294 62.077 62.300 0.118 0.000 0.954 75 V CB 2.354 34.255 31.823 0.129 0.000 1.055 75 V HN 0.981 nan 8.190 nan 0.000 0.429 76 S N 4.869 120.658 115.700 0.148 0.000 2.556 76 S HA 0.818 5.286 4.470 -0.005 0.000 0.271 76 S C -1.893 172.854 174.600 0.244 0.000 1.135 76 S CA -0.568 57.731 58.200 0.165 0.000 0.858 76 S CB 2.051 65.312 63.200 0.102 0.000 1.114 76 S HN 0.912 nan 8.310 nan 0.000 0.468 77 Y N 0.697 121.052 120.300 0.092 0.000 2.482 77 Y HA 0.371 4.918 4.550 -0.005 0.000 0.334 77 Y C -1.764 174.195 175.900 0.097 0.000 1.091 77 Y CA -0.755 57.398 58.100 0.088 0.000 1.027 77 Y CB 1.311 39.829 38.460 0.097 0.000 1.306 77 Y HN 0.636 nan 8.280 nan 0.000 0.446 78 D N 4.198 124.377 120.400 -0.367 0.000 2.374 78 D HA 0.393 5.030 4.640 -0.005 0.000 0.240 78 D C -1.238 174.967 176.300 -0.160 0.000 1.229 78 D CA 0.577 54.450 54.000 -0.212 0.000 0.895 78 D CB 1.117 41.776 40.800 -0.234 0.000 1.046 78 D HN 0.304 nan 8.370 nan 0.000 0.498 79 V N 3.028 123.013 119.914 0.118 0.000 2.623 79 V HA 0.228 4.345 4.120 -0.005 0.000 0.304 79 V C -1.321 174.903 176.094 0.217 0.000 1.054 79 V CA -0.878 61.540 62.300 0.197 0.000 0.882 79 V CB 2.232 34.256 31.823 0.336 0.000 1.002 79 V HN 0.335 nan 8.190 nan 0.000 0.424 80 D N 5.779 126.253 120.400 0.122 0.000 2.453 80 D HA 0.228 4.865 4.640 -0.005 0.000 0.223 80 D C 1.259 177.575 176.300 0.027 0.000 1.183 80 D CA -0.076 53.977 54.000 0.089 0.000 0.933 80 D CB 0.957 41.762 40.800 0.008 0.000 1.038 80 D HN 0.635 nan 8.370 nan 0.000 0.513 81 L N 2.211 123.453 121.223 0.033 0.000 2.447 81 L HA -0.148 4.189 4.340 -0.005 0.000 0.225 81 L C 1.213 177.958 176.870 -0.207 0.000 1.148 81 L CA 0.620 55.420 54.840 -0.066 0.000 0.808 81 L CB -0.116 41.843 42.059 -0.166 0.000 0.928 81 L HN 0.228 nan 8.230 nan 0.000 0.448 82 D N 0.136 120.280 120.400 -0.427 0.000 2.219 82 D HA -0.111 4.526 4.640 -0.005 0.000 0.205 82 D C 1.460 177.421 176.300 -0.566 0.000 0.970 82 D CA 0.865 54.244 54.000 -1.035 0.000 0.851 82 D CB 0.014 40.249 40.800 -0.941 0.000 0.943 82 D HN 0.274 nan 8.370 nan 0.000 0.488 83 N N -0.450 118.102 118.700 -0.247 0.000 2.235 83 N HA 0.061 4.798 4.740 -0.005 0.000 0.209 83 N C 0.688 176.190 175.510 -0.013 0.000 1.122 83 N CA 0.119 53.107 53.050 -0.102 0.000 0.845 83 N CB 1.590 40.038 38.487 -0.066 0.000 1.004 83 N HN 0.097 nan 8.380 nan 0.000 0.499 84 V N -0.426 119.491 119.914 0.005 0.000 3.371 84 V HA 0.310 4.427 4.120 -0.005 0.000 0.246 84 V C 0.530 176.691 176.094 0.112 0.000 1.303 84 V CA 0.480 62.816 62.300 0.061 0.000 1.156 84 V CB 0.735 32.596 31.823 0.063 0.000 0.929 84 V HN 0.009 nan 8.190 nan 0.000 0.459 85 L N 1.247 122.571 121.223 0.170 0.000 2.301 85 L HA 0.572 4.909 4.340 -0.005 0.000 0.264 85 L C -2.615 174.531 176.870 0.459 0.000 1.016 85 L CA -1.836 53.161 54.840 0.261 0.000 0.821 85 L CB 2.400 44.609 42.059 0.249 0.000 1.346 85 L HN -0.009 nan 8.230 nan 0.000 0.429 86 P HA 0.137 nan 4.420 nan 0.000 0.278 86 P C -0.336 177.009 177.300 0.076 0.000 1.258 86 P CA -0.532 62.741 63.100 0.288 0.000 0.811 86 P CB 0.727 32.525 31.700 0.163 0.000 1.063 87 E N 0.062 120.014 120.200 -0.413 0.000 2.265 87 E HA -0.143 4.204 4.350 -0.005 0.000 0.196 87 E C -0.424 175.779 176.600 -0.661 0.000 0.996 87 E CA 0.949 56.696 56.400 -1.088 0.000 0.832 87 E CB -0.290 28.557 29.700 -1.422 0.000 0.756 87 E HN 0.415 nan 8.360 nan 0.000 0.491 88 W N 1.249 122.408 121.300 -0.235 0.000 2.475 88 W HA 0.418 5.076 4.660 -0.005 0.000 0.317 88 W C -0.221 176.250 176.519 -0.080 0.000 1.046 88 W CA -0.845 56.403 57.345 -0.162 0.000 1.215 88 W CB 1.735 31.072 29.460 -0.206 0.000 1.335 88 W HN -0.110 nan 8.180 nan 0.000 0.471 89 V N 0.422 120.432 119.914 0.161 0.000 3.084 89 V HA 0.712 4.829 4.120 -0.005 0.000 0.311 89 V C -0.793 175.343 176.094 0.069 0.000 1.311 89 V CA -1.694 60.660 62.300 0.089 0.000 1.062 89 V CB 2.229 34.076 31.823 0.040 0.000 1.113 89 V HN 0.491 nan 8.190 nan 0.000 0.468 90 R N -0.151 120.349 120.500 -0.001 0.000 2.651 90 R HA 0.768 5.105 4.340 -0.005 0.000 0.278 90 R C -1.525 174.673 176.300 -0.170 0.000 1.010 90 R CA -0.438 55.634 56.100 -0.046 0.000 0.896 90 R CB 2.392 32.663 30.300 -0.050 0.000 1.211 90 R HN 1.074 nan 8.270 nan 0.000 0.456 91 V N -0.757 119.021 119.914 -0.227 0.000 2.628 91 V HA 1.035 5.152 4.120 -0.005 0.000 0.306 91 V C -0.158 175.697 176.094 -0.398 0.000 1.045 91 V CA -0.320 61.712 62.300 -0.446 0.000 0.905 91 V CB 1.691 33.260 31.823 -0.423 0.000 0.997 91 V HN 0.897 nan 8.190 nan 0.000 0.436 92 G N 2.825 110.991 108.800 -1.057 0.000 2.600 92 G HA2 0.610 4.567 3.960 -0.005 0.000 0.293 92 G HA3 0.610 4.567 3.960 -0.005 0.000 0.293 92 G C -1.787 172.350 174.900 -1.272 0.000 1.408 92 G CA -1.067 43.480 45.100 -0.923 0.000 0.782 92 G HN 0.897 nan 8.290 nan 0.000 0.482 93 L N 0.398 121.086 121.223 -0.892 0.000 2.330 93 L HA 0.815 5.152 4.340 -0.005 0.000 0.271 93 L C 0.207 176.971 176.870 -0.178 0.000 1.013 93 L CA -0.905 53.541 54.840 -0.657 0.000 0.816 93 L CB 1.998 43.515 42.059 -0.904 0.000 1.287 93 L HN 0.581 nan 8.230 nan 0.000 0.435 94 S N 0.995 116.641 115.700 -0.090 0.000 2.564 94 S HA 0.937 5.404 4.470 -0.005 0.000 0.274 94 S C -1.395 173.135 174.600 -0.117 0.000 1.124 94 S CA -0.204 57.958 58.200 -0.065 0.000 0.869 94 S CB 2.073 65.212 63.200 -0.102 0.000 1.105 94 S HN 0.845 nan 8.310 nan 0.000 0.472 95 A N 1.672 124.428 122.820 -0.106 0.000 2.612 95 A HA 0.890 5.207 4.320 -0.005 0.000 0.293 95 A C -0.675 176.871 177.584 -0.064 0.000 1.075 95 A CA -0.211 51.780 52.037 -0.077 0.000 0.680 95 A CB 1.197 20.157 19.000 -0.067 0.000 1.279 95 A HN 1.854 nan 8.150 nan 0.000 0.411 96 S N -0.519 115.159 115.700 -0.036 0.000 2.625 96 S HA 0.939 5.406 4.470 -0.005 0.000 0.271 96 S C -0.494 174.101 174.600 -0.009 0.000 1.161 96 S CA 0.144 58.325 58.200 -0.032 0.000 0.820 96 S CB 1.529 64.703 63.200 -0.042 0.000 1.137 96 S HN 2.281 nan 8.310 nan 0.000 0.470 97 T N -2.077 112.466 114.554 -0.019 0.000 2.864 97 T HA 0.922 5.269 4.350 -0.005 0.000 0.299 97 T C 0.273 174.946 174.700 -0.045 0.000 1.166 97 T CA -0.241 61.850 62.100 -0.016 0.000 1.007 97 T CB 1.165 70.032 68.868 -0.002 0.000 1.219 97 T HN 1.487 nan 8.240 nan 0.000 0.506 98 G N -0.200 108.557 108.800 -0.072 0.000 3.198 98 G HA2 0.475 4.432 3.960 -0.005 0.000 0.166 98 G HA3 0.475 4.432 3.960 -0.005 0.000 0.166 98 G C 0.389 175.193 174.900 -0.160 0.000 1.134 98 G CA -0.163 44.869 45.100 -0.114 0.000 0.941 98 G HN 0.802 nan 8.290 nan 0.000 0.639 99 L N -0.535 120.530 121.223 -0.264 0.000 2.081 99 L HA 0.182 4.519 4.340 -0.005 0.000 0.212 99 L C 0.466 177.072 176.870 -0.440 0.000 1.080 99 L CA 1.376 55.974 54.840 -0.402 0.000 0.754 99 L CB -0.461 41.242 42.059 -0.595 0.000 0.893 99 L HN 0.356 nan 8.230 nan 0.000 0.433 100 Y N -0.090 120.111 120.300 -0.165 0.000 2.534 100 Y HA 0.530 5.077 4.550 -0.005 0.000 0.329 100 Y C 0.357 176.216 175.900 -0.067 0.000 1.154 100 Y CA -1.281 56.758 58.100 -0.101 0.000 1.192 100 Y CB 0.903 39.294 38.460 -0.115 0.000 1.275 100 Y HN -0.057 nan 8.280 nan 0.000 0.491 101 K N 0.457 120.963 120.400 0.176 0.000 2.318 101 K HA 0.723 5.040 4.320 -0.005 0.000 0.265 101 K C -1.474 175.186 176.600 0.100 0.000 1.055 101 K CA -0.867 55.479 56.287 0.099 0.000 0.896 101 K CB 2.783 35.321 32.500 0.063 0.000 1.479 101 K HN 0.836 nan 8.250 nan 0.000 0.449 102 E N -0.785 119.463 120.200 0.080 0.000 2.398 102 E HA 0.178 4.526 4.350 -0.005 0.000 0.280 102 E C -1.406 175.239 176.600 0.076 0.000 1.122 102 E CA -0.867 55.584 56.400 0.085 0.000 0.873 102 E CB 0.863 30.624 29.700 0.102 0.000 1.294 102 E HN 0.672 nan 8.360 nan 0.000 0.435 103 T N -0.220 114.387 114.554 0.087 0.000 2.889 103 T HA 0.467 4.814 4.350 -0.005 0.000 0.291 103 T C -0.248 174.513 174.700 0.101 0.000 0.995 103 T CA -0.717 61.433 62.100 0.083 0.000 1.092 103 T CB 0.369 69.290 68.868 0.088 0.000 0.954 103 T HN 0.446 nan 8.240 nan 0.000 0.506 104 N N 1.624 120.370 118.700 0.076 0.000 2.914 104 N HA 0.258 4.995 4.740 -0.005 0.000 0.304 104 N C -0.832 174.728 175.510 0.083 0.000 1.727 104 N CA -0.504 52.592 53.050 0.078 0.000 0.986 104 N CB 0.839 39.340 38.487 0.024 0.000 1.297 104 N HN 0.645 nan 8.380 nan 0.000 0.490 105 T N 1.026 115.662 114.554 0.135 0.000 2.814 105 T HA 0.242 4.589 4.350 -0.005 0.000 0.297 105 T C 0.377 175.208 174.700 0.219 0.000 0.956 105 T CA -0.022 62.164 62.100 0.144 0.000 1.123 105 T CB 0.830 69.791 68.868 0.154 0.000 0.902 105 T HN 0.121 nan 8.240 nan 0.000 0.528 106 I N 4.690 125.371 120.570 0.184 0.000 2.355 106 I HA 0.204 4.371 4.170 -0.005 0.000 0.288 106 I C 0.727 177.089 176.117 0.408 0.000 0.999 106 I CA -0.449 61.027 61.300 0.294 0.000 1.163 106 I CB 1.451 39.547 38.000 0.161 0.000 1.316 106 I HN 0.628 nan 8.210 nan 0.000 0.454 107 L N 4.707 126.171 121.223 0.402 0.000 2.446 107 L HA 0.067 4.404 4.340 -0.005 0.000 0.219 107 L C 0.743 177.856 176.870 0.406 0.000 1.116 107 L CA 0.508 55.573 54.840 0.374 0.000 0.844 107 L CB -0.232 41.962 42.059 0.225 0.000 0.970 107 L HN 0.762 nan 8.230 nan 0.000 0.457 108 S N -2.460 113.532 115.700 0.487 0.000 2.552 108 S HA 0.509 4.976 4.470 -0.005 0.000 0.272 108 S C -2.107 172.896 174.600 0.672 0.000 1.150 108 S CA -0.813 57.647 58.200 0.433 0.000 0.849 108 S CB 1.659 64.997 63.200 0.230 0.000 1.113 108 S HN 0.126 nan 8.310 nan 0.000 0.458 109 W N 2.134 123.704 121.300 0.450 0.000 3.274 109 W HA 0.759 5.416 4.660 -0.005 0.000 0.327 109 W C -1.373 175.320 176.519 0.291 0.000 1.172 109 W CA -0.391 57.248 57.345 0.489 0.000 1.217 109 W CB 1.717 31.573 29.460 0.660 0.000 1.376 109 W HN 1.158 nan 8.180 nan 0.000 0.507 110 S N 5.553 121.341 115.700 0.147 0.000 2.569 110 S HA 0.879 5.346 4.470 -0.005 0.000 0.280 110 S C -2.105 172.238 174.600 -0.429 0.000 1.111 110 S CA -0.395 57.604 58.200 -0.334 0.000 0.887 110 S CB 1.146 64.264 63.200 -0.136 0.000 1.095 110 S HN 0.591 nan 8.310 nan 0.000 0.476 111 F N 1.858 121.159 119.950 -1.081 0.000 2.622 111 F HA 0.583 5.107 4.527 -0.004 0.000 0.318 111 F C -1.072 174.353 175.800 -0.626 0.000 1.135 111 F CA 0.010 57.508 58.000 -0.837 0.000 1.015 111 F CB 1.847 40.210 39.000 -1.062 0.000 1.275 111 F HN 0.586 nan 8.300 nan 0.000 0.457 112 T N 3.460 117.493 114.554 -0.868 0.000 2.876 112 T HA 0.643 4.990 4.350 -0.005 0.000 0.289 112 T C -1.370 172.965 174.700 -0.609 0.000 1.014 112 T CA -0.851 60.986 62.100 -0.438 0.000 0.986 112 T CB 1.700 70.456 68.868 -0.186 0.000 1.021 112 T HN 0.611 nan 8.240 nan 0.000 0.458 113 S N 2.359 117.931 115.700 -0.214 0.000 2.614 113 S HA 0.634 5.101 4.470 -0.005 0.000 0.275 113 S C -1.526 173.096 174.600 0.037 0.000 1.161 113 S CA -0.852 57.336 58.200 -0.020 0.000 0.969 113 S CB 0.666 64.003 63.200 0.228 0.000 1.059 113 S HN 0.610 nan 8.310 nan 0.000 0.482 114 K N 3.198 123.620 120.400 0.036 0.000 2.385 114 K HA 0.642 4.959 4.320 -0.005 0.000 0.248 114 K C -1.331 175.279 176.600 0.018 0.000 0.955 114 K CA -0.884 55.413 56.287 0.016 0.000 0.816 114 K CB 2.098 34.588 32.500 -0.018 0.000 1.250 114 K HN 0.548 nan 8.250 nan 0.000 0.434 115 L N 2.772 123.991 121.223 -0.008 0.000 2.485 115 L HA 0.306 4.643 4.340 -0.005 0.000 0.260 115 L C -1.053 175.796 176.870 -0.035 0.000 0.998 115 L CA -0.712 54.106 54.840 -0.036 0.000 0.883 115 L CB 1.439 43.437 42.059 -0.102 0.000 1.196 115 L HN 0.417 nan 8.230 nan 0.000 0.443 116 K N 2.127 122.503 120.400 -0.040 0.000 2.142 116 K HA 0.155 4.472 4.320 -0.005 0.000 0.250 116 K C 0.526 177.089 176.600 -0.063 0.000 1.148 116 K CA -0.128 56.125 56.287 -0.057 0.000 1.040 116 K CB 0.480 32.927 32.500 -0.087 0.000 1.569 116 K HN 0.536 nan 8.250 nan 0.000 0.361 117 S N 0.823 116.509 115.700 -0.023 0.000 2.559 117 S HA -0.030 4.437 4.470 -0.005 0.000 0.282 117 S C 1.015 175.651 174.600 0.060 0.000 1.336 117 S CA -0.334 57.876 58.200 0.016 0.000 1.037 117 S CB 0.768 63.993 63.200 0.041 0.000 0.853 117 S HN 0.525 nan 8.310 nan 0.000 0.523 118 N N 1.220 119.984 118.700 0.107 0.000 2.278 118 N HA -0.007 4.730 4.740 -0.005 0.000 0.181 118 N C 1.853 177.511 175.510 0.248 0.000 1.023 118 N CA 1.279 54.453 53.050 0.207 0.000 0.862 118 N CB -0.676 37.884 38.487 0.121 0.000 1.003 118 N HN 0.695 nan 8.380 nan 0.000 0.431 119 S N -0.696 115.085 115.700 0.135 0.000 2.359 119 S HA -0.095 4.372 4.470 -0.005 0.000 0.224 119 S C 1.919 176.561 174.600 0.070 0.000 1.035 119 S CA 1.686 59.935 58.200 0.082 0.000 1.018 119 S CB -0.519 62.721 63.200 0.066 0.000 0.876 119 S HN 0.387 nan 8.310 nan 0.000 0.448 120 T N -1.046 113.573 114.554 0.108 0.000 2.983 120 T HA 0.113 4.460 4.350 -0.005 0.000 0.250 120 T C 0.168 174.970 174.700 0.171 0.000 1.037 120 T CA 0.271 62.427 62.100 0.094 0.000 1.142 120 T CB -0.149 68.763 68.868 0.074 0.000 0.876 120 T HN 0.564 nan 8.240 nan 0.000 0.455 121 H N 0.648 119.724 119.070 0.011 0.000 3.049 121 H HA -0.095 4.458 4.556 -0.005 0.000 0.250 121 H C -0.596 174.735 175.328 0.005 0.000 1.219 121 H CA 0.345 56.396 56.048 0.006 0.000 1.117 121 H CB -1.118 28.647 29.762 0.004 0.000 1.251 121 H HN 0.456 nan 8.280 nan 0.000 0.338 122 E N 1.046 121.304 120.200 0.096 0.000 2.210 122 E HA 0.287 4.634 4.350 -0.005 0.000 0.266 122 E C 0.005 176.622 176.600 0.030 0.000 0.883 122 E CA -0.398 56.033 56.400 0.052 0.000 0.761 122 E CB 2.521 32.252 29.700 0.053 0.000 1.156 122 E HN 0.087 nan 8.360 nan 0.000 0.412 123 T N 1.827 116.389 114.554 0.013 0.000 2.860 123 T HA 0.163 4.510 4.350 -0.005 0.000 0.299 123 T C -0.448 174.264 174.700 0.020 0.000 1.045 123 T CA -0.168 61.935 62.100 0.005 0.000 1.071 123 T CB 0.223 69.086 68.868 -0.008 0.000 0.985 123 T HN 0.316 nan 8.240 nan 0.000 0.537 124 N N 1.087 119.799 118.700 0.020 0.000 2.346 124 N HA 0.682 5.419 4.740 -0.005 0.000 0.289 124 N C -1.240 174.299 175.510 0.048 0.000 1.027 124 N CA -0.426 52.651 53.050 0.045 0.000 0.864 124 N CB 1.918 40.433 38.487 0.046 0.000 1.370 124 N HN 0.823 nan 8.380 nan 0.000 0.481 125 A N 1.323 124.184 122.820 0.068 0.000 2.479 125 A HA 0.871 5.188 4.320 -0.005 0.000 0.296 125 A C -1.737 175.919 177.584 0.121 0.000 1.121 125 A CA -0.512 51.569 52.037 0.074 0.000 0.743 125 A CB 1.254 20.278 19.000 0.039 0.000 1.323 125 A HN 0.560 nan 8.150 nan 0.000 0.415 126 L N 0.624 121.932 121.223 0.141 0.000 2.493 126 L HA 0.778 5.115 4.340 -0.005 0.000 0.265 126 L C -1.334 175.640 176.870 0.173 0.000 0.954 126 L CA -0.007 54.952 54.840 0.198 0.000 0.844 126 L CB 2.132 44.363 42.059 0.287 0.000 1.302 126 L HN 0.997 nan 8.230 nan 0.000 0.405 127 H N 4.036 123.119 119.070 0.021 0.000 2.954 127 H HA 0.736 5.290 4.556 -0.004 0.000 0.361 127 H C -1.927 173.318 175.328 -0.138 0.000 1.122 127 H CA -0.591 55.377 56.048 -0.134 0.000 1.217 127 H CB 1.528 31.203 29.762 -0.144 0.000 1.776 127 H HN 0.550 nan 8.280 nan 0.000 0.533 128 F N 3.527 122.860 119.950 -1.028 0.000 2.588 128 F HA 0.532 5.056 4.527 -0.004 0.000 0.314 128 F C -1.779 173.305 175.800 -1.193 0.000 1.134 128 F CA -1.227 56.142 58.000 -1.053 0.000 0.961 128 F CB 1.490 39.768 39.000 -1.204 0.000 1.239 128 F HN 0.573 nan 8.300 nan 0.000 0.448 129 M N 4.996 124.069 119.600 -0.878 0.000 2.197 129 M HA 0.633 5.110 4.480 -0.005 0.000 0.301 129 M C -2.420 173.509 176.300 -0.618 0.000 0.987 129 M CA -0.396 54.515 55.300 -0.648 0.000 0.921 129 M CB 1.389 33.796 32.600 -0.320 0.000 1.569 129 M HN 0.658 nan 8.290 nan 0.000 0.431 130 F N 4.063 123.959 119.950 -0.090 0.000 2.402 130 F HA 0.447 4.971 4.527 -0.004 0.000 0.355 130 F C 0.780 176.419 175.800 -0.268 0.000 1.123 130 F CA -0.594 57.285 58.000 -0.201 0.000 1.021 130 F CB 1.046 39.922 39.000 -0.207 0.000 1.160 130 F HN 0.655 nan 8.300 nan 0.000 0.451 131 N N 1.148 119.783 118.700 -0.108 0.000 2.227 131 N HA 0.058 4.795 4.740 -0.005 0.000 0.196 131 N C -0.274 175.141 175.510 -0.159 0.000 1.142 131 N CA 0.390 53.386 53.050 -0.090 0.000 0.887 131 N CB 0.815 39.283 38.487 -0.032 0.000 1.022 131 N HN 0.558 nan 8.380 nan 0.000 0.500 132 Q N -0.036 119.609 119.800 -0.259 0.000 2.315 132 Q HA 0.305 4.642 4.340 -0.005 0.000 0.273 132 Q C -1.752 174.059 176.000 -0.315 0.000 1.053 132 Q CA -0.454 55.230 55.803 -0.199 0.000 0.817 132 Q CB 1.952 30.667 28.738 -0.039 0.000 1.326 132 Q HN -0.047 nan 8.270 nan 0.000 0.423 133 F N 0.899 120.909 119.950 0.100 0.000 2.375 133 F HA 0.340 4.864 4.527 -0.004 0.000 0.361 133 F C 0.723 176.539 175.800 0.027 0.000 1.117 133 F CA -0.375 57.645 58.000 0.034 0.000 1.037 133 F CB 1.643 40.646 39.000 0.005 0.000 1.192 133 F HN 0.228 nan 8.300 nan 0.000 0.452 134 S N 2.348 118.145 115.700 0.162 0.000 2.589 134 S HA 0.084 4.551 4.470 -0.005 0.000 0.265 134 S C 1.304 175.959 174.600 0.091 0.000 1.342 134 S CA -0.667 57.595 58.200 0.103 0.000 1.005 134 S CB 0.714 63.959 63.200 0.074 0.000 0.909 134 S HN 0.595 nan 8.310 nan 0.000 0.555 135 K N 0.501 120.937 120.400 0.061 0.000 2.555 135 K HA -0.005 4.312 4.320 -0.005 0.000 0.193 135 K C -0.183 176.431 176.600 0.023 0.000 1.032 135 K CA 0.652 56.964 56.287 0.041 0.000 1.004 135 K CB -0.022 32.497 32.500 0.033 0.000 0.804 135 K HN 0.405 nan 8.250 nan 0.000 0.496 136 D N 0.918 121.331 120.400 0.023 0.000 2.714 136 D HA 0.006 4.643 4.640 -0.005 0.000 0.264 136 D C -1.277 175.025 176.300 0.005 0.000 1.231 136 D CA -0.356 53.647 54.000 0.005 0.000 0.802 136 D CB 0.513 41.312 40.800 -0.001 0.000 1.319 136 D HN -0.221 nan 8.370 nan 0.000 0.528 137 Q N 2.024 121.827 119.800 0.005 0.000 2.431 137 Q HA 0.147 4.485 4.340 -0.005 0.000 0.234 137 Q C 0.810 176.792 176.000 -0.031 0.000 1.203 137 Q CA 0.360 56.162 55.803 -0.001 0.000 0.902 137 Q CB 0.503 29.233 28.738 -0.012 0.000 1.455 137 Q HN 0.253 nan 8.270 nan 0.000 0.515 138 K N 1.583 121.958 120.400 -0.042 0.000 2.439 138 K HA -0.093 4.224 4.320 -0.005 0.000 0.197 138 K C 0.102 176.598 176.600 -0.172 0.000 1.041 138 K CA 1.081 57.304 56.287 -0.107 0.000 0.970 138 K CB 0.435 32.859 32.500 -0.128 0.000 0.773 138 K HN 0.604 nan 8.250 nan 0.000 0.479 139 D N -0.175 120.178 120.400 -0.078 0.000 2.349 139 D HA 0.021 4.658 4.640 -0.005 0.000 0.214 139 D C 0.255 176.538 176.300 -0.028 0.000 1.063 139 D CA 0.041 53.993 54.000 -0.080 0.000 0.847 139 D CB 0.073 40.913 40.800 0.066 0.000 0.933 139 D HN 0.015 nan 8.370 nan 0.000 0.513 140 L N 0.591 121.810 121.223 -0.007 0.000 2.346 140 L HA 0.476 4.813 4.340 -0.005 0.000 0.276 140 L C -0.254 176.644 176.870 0.047 0.000 1.006 140 L CA -1.056 53.794 54.840 0.017 0.000 0.817 140 L CB 2.487 44.516 42.059 -0.049 0.000 1.272 140 L HN -0.201 nan 8.230 nan 0.000 0.421 141 I N 4.325 124.923 120.570 0.046 0.000 2.306 141 I HA 0.261 4.428 4.170 -0.005 0.000 0.288 141 I C -0.305 175.809 176.117 -0.005 0.000 1.036 141 I CA -0.284 61.033 61.300 0.029 0.000 1.221 141 I CB 0.837 38.820 38.000 -0.028 0.000 1.385 141 I HN 0.328 nan 8.210 nan 0.000 0.472 142 L N 7.154 128.367 121.223 -0.016 0.000 2.305 142 L HA 0.386 4.723 4.340 -0.005 0.000 0.281 142 L C -0.042 176.806 176.870 -0.037 0.000 1.085 142 L CA -0.237 54.581 54.840 -0.037 0.000 0.813 142 L CB 0.566 42.596 42.059 -0.049 0.000 1.157 142 L HN 0.572 nan 8.230 nan 0.000 0.436 143 Q N 1.637 121.410 119.800 -0.045 0.000 2.365 143 Q HA 0.597 4.934 4.340 -0.005 0.000 0.269 143 Q C 0.488 176.452 176.000 -0.059 0.000 1.061 143 Q CA -0.107 55.665 55.803 -0.051 0.000 0.816 143 Q CB 2.463 31.169 28.738 -0.054 0.000 1.325 143 Q HN 0.822 nan 8.270 nan 0.000 0.446 144 G N 2.331 111.096 108.800 -0.058 0.000 2.561 144 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.289 144 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.289 144 G C -0.138 174.732 174.900 -0.051 0.000 1.169 144 G CA 0.388 45.454 45.100 -0.058 0.000 0.980 144 G HN 0.724 nan 8.290 nan 0.000 0.550 145 D N 1.966 122.335 120.400 -0.052 0.000 2.328 145 D HA 0.494 5.131 4.640 -0.005 0.000 0.221 145 D C 1.211 177.481 176.300 -0.050 0.000 1.072 145 D CA 0.817 54.790 54.000 -0.045 0.000 0.850 145 D CB -0.015 40.761 40.800 -0.040 0.000 0.922 145 D HN 0.873 nan 8.370 nan 0.000 0.516 146 A N 1.177 123.960 122.820 -0.062 0.000 2.451 146 A HA 0.457 4.774 4.320 -0.005 0.000 0.266 146 A C 0.705 178.245 177.584 -0.073 0.000 1.119 146 A CA -0.098 51.892 52.037 -0.078 0.000 0.786 146 A CB -0.097 18.845 19.000 -0.096 0.000 1.061 146 A HN 0.138 nan 8.150 nan 0.000 0.503 147 T N 0.127 114.636 114.554 -0.075 0.000 2.876 147 T HA 0.747 5.094 4.350 -0.005 0.000 0.289 147 T C 0.005 174.659 174.700 -0.077 0.000 1.014 147 T CA -0.077 61.987 62.100 -0.061 0.000 0.986 147 T CB 1.461 70.309 68.868 -0.033 0.000 1.021 147 T HN 0.941 nan 8.240 nan 0.000 0.458 148 T N -1.575 112.945 114.554 -0.056 0.000 2.937 148 T HA 0.741 5.088 4.350 -0.005 0.000 0.283 148 T C 1.340 176.055 174.700 0.026 0.000 1.012 148 T CA -0.030 62.051 62.100 -0.032 0.000 0.997 148 T CB 0.932 69.795 68.868 -0.009 0.000 1.136 148 T HN 1.929 nan 8.240 nan 0.000 0.551 149 G N 0.315 109.164 108.800 0.081 0.000 2.336 149 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.233 149 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.233 149 G C 0.415 175.360 174.900 0.075 0.000 1.053 149 G CA 0.131 45.279 45.100 0.080 0.000 0.625 149 G HN 1.120 nan 8.290 nan 0.000 0.511 150 T N 2.491 117.083 114.554 0.062 0.000 2.759 150 T HA 0.418 4.765 4.350 -0.005 0.000 0.273 150 T C 0.913 175.661 174.700 0.081 0.000 0.938 150 T CA 0.942 63.077 62.100 0.059 0.000 1.197 150 T CB 0.299 69.194 68.868 0.045 0.000 0.887 150 T HN 0.498 nan 8.240 nan 0.000 0.540 151 D N 2.422 122.868 120.400 0.077 0.000 2.328 151 D HA -0.221 4.416 4.640 -0.005 0.000 0.167 151 D C 1.210 177.572 176.300 0.104 0.000 1.205 151 D CA 2.120 56.171 54.000 0.084 0.000 1.128 151 D CB -1.298 39.554 40.800 0.086 0.000 1.157 151 D HN 0.963 nan 8.370 nan 0.000 0.468 152 G N -0.091 108.792 108.800 0.138 0.000 2.198 152 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.156 152 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.156 152 G C -0.104 174.986 174.900 0.317 0.000 1.012 152 G CA 0.164 45.371 45.100 0.178 0.000 0.692 152 G HN 0.345 nan 8.290 nan 0.000 0.492 153 N N -0.083 118.793 118.700 0.292 0.000 2.477 153 N HA 0.690 5.427 4.740 -0.005 0.000 0.284 153 N C -0.819 174.788 175.510 0.161 0.000 1.182 153 N CA -0.625 52.635 53.050 0.349 0.000 0.949 153 N CB 1.980 40.595 38.487 0.213 0.000 1.204 153 N HN 0.301 nan 8.380 nan 0.000 0.526 154 L N 1.035 122.213 121.223 -0.075 0.000 2.301 154 L HA 0.313 4.650 4.340 -0.005 0.000 0.278 154 L C -0.441 176.329 176.870 -0.166 0.000 1.022 154 L CA -0.374 54.240 54.840 -0.376 0.000 0.854 154 L CB 0.281 41.728 42.059 -1.020 0.000 1.226 154 L HN 0.296 nan 8.230 nan 0.000 0.429 155 E N 5.986 126.128 120.200 -0.097 0.000 1.932 155 E HA 0.091 4.438 4.350 -0.005 0.000 0.275 155 E C 1.018 177.573 176.600 -0.075 0.000 1.159 155 E CA 0.006 56.377 56.400 -0.048 0.000 0.905 155 E CB 1.026 30.716 29.700 -0.017 0.000 1.059 155 E HN 0.767 nan 8.360 nan 0.000 0.400 156 L N 1.757 122.933 121.223 -0.079 0.000 2.265 156 L HA -0.112 4.225 4.340 -0.005 0.000 0.215 156 L C 1.252 178.083 176.870 -0.065 0.000 1.117 156 L CA 1.097 55.881 54.840 -0.093 0.000 0.782 156 L CB -0.215 41.779 42.059 -0.109 0.000 0.914 156 L HN 0.396 nan 8.230 nan 0.000 0.441 157 T N -3.991 110.540 114.554 -0.039 0.000 2.903 157 T HA 0.303 4.650 4.350 -0.005 0.000 0.299 157 T C -0.194 174.496 174.700 -0.016 0.000 1.093 157 T CA -0.927 61.156 62.100 -0.029 0.000 1.002 157 T CB 2.076 70.933 68.868 -0.018 0.000 1.127 157 T HN -0.040 nan 8.240 nan 0.000 0.488 158 R N 1.264 121.754 120.500 -0.017 0.000 2.485 158 R HA 0.322 4.659 4.340 -0.005 0.000 0.304 158 R C -1.078 175.224 176.300 0.002 0.000 0.934 158 R CA 0.245 56.339 56.100 -0.010 0.000 1.102 158 R CB -0.387 29.905 30.300 -0.013 0.000 0.906 158 R HN 0.561 nan 8.270 nan 0.000 0.407 159 V N 4.630 124.548 119.914 0.007 0.000 2.577 159 V HA 0.162 4.279 4.120 -0.005 0.000 0.303 159 V C 0.266 176.368 176.094 0.014 0.000 1.042 159 V CA -0.787 61.523 62.300 0.017 0.000 0.872 159 V CB 1.795 33.634 31.823 0.025 0.000 0.998 159 V HN 0.988 nan 8.190 nan 0.000 0.423 160 S N 3.438 119.148 115.700 0.016 0.000 2.626 160 S HA 0.161 4.628 4.470 -0.005 0.000 0.257 160 S C 1.257 175.868 174.600 0.018 0.000 1.288 160 S CA 0.319 58.527 58.200 0.014 0.000 0.980 160 S CB 0.948 64.156 63.200 0.014 0.000 0.975 160 S HN 0.645 nan 8.310 nan 0.000 0.577 161 S N 0.743 116.453 115.700 0.016 0.000 2.453 161 S HA -0.083 4.384 4.470 -0.005 0.000 0.231 161 S C 1.746 176.359 174.600 0.021 0.000 1.005 161 S CA 1.143 59.354 58.200 0.018 0.000 0.949 161 S CB -0.866 62.343 63.200 0.015 0.000 0.774 161 S HN 0.857 nan 8.310 nan 0.000 0.510 162 N N 0.994 119.707 118.700 0.021 0.000 2.188 162 N HA -0.036 4.701 4.740 -0.005 0.000 0.184 162 N C 1.190 176.716 175.510 0.027 0.000 1.018 162 N CA 1.616 54.679 53.050 0.022 0.000 0.858 162 N CB -0.170 38.330 38.487 0.021 0.000 0.989 162 N HN 0.390 nan 8.380 nan 0.000 0.426 163 G N -1.537 107.281 108.800 0.029 0.000 2.192 163 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.193 163 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.193 163 G C -0.090 174.833 174.900 0.038 0.000 0.999 163 G CA 0.205 45.326 45.100 0.036 0.000 0.659 163 G HN 0.470 nan 8.290 nan 0.000 0.503 164 S N 2.695 118.415 115.700 0.033 0.000 2.523 164 S HA 0.623 5.090 4.470 -0.005 0.000 0.275 164 S C -1.562 173.058 174.600 0.034 0.000 1.281 164 S CA -0.876 57.345 58.200 0.035 0.000 1.050 164 S CB 1.351 64.569 63.200 0.031 0.000 0.937 164 S HN 0.331 nan 8.310 nan 0.000 0.492 165 P HA 0.234 nan 4.420 nan 0.000 0.274 165 P C -1.184 176.133 177.300 0.030 0.000 1.256 165 P CA -0.480 62.642 63.100 0.038 0.000 0.795 165 P CB 0.569 32.298 31.700 0.050 0.000 1.038 166 Q N -0.281 119.531 119.800 0.020 0.000 2.375 166 Q HA 0.473 4.810 4.340 -0.005 0.000 0.271 166 Q C 0.312 176.313 176.000 0.001 0.000 1.074 166 Q CA -0.681 55.128 55.803 0.009 0.000 0.808 166 Q CB 2.630 31.369 28.738 0.001 0.000 1.327 166 Q HN 0.583 nan 8.270 nan 0.000 0.441 167 G N 0.271 109.065 108.800 -0.010 0.000 2.634 167 G HA2 0.213 4.170 3.960 -0.005 0.000 0.255 167 G HA3 0.213 4.170 3.960 -0.005 0.000 0.255 167 G C -0.111 174.766 174.900 -0.038 0.000 1.205 167 G CA -0.185 44.897 45.100 -0.030 0.000 0.884 167 G HN 0.643 nan 8.290 nan 0.000 0.549 168 S N -1.281 114.388 115.700 -0.051 0.000 3.447 168 S HA -0.157 4.310 4.470 -0.005 0.000 0.371 168 S C 0.445 175.020 174.600 -0.042 0.000 0.951 168 S CA 0.962 59.131 58.200 -0.051 0.000 1.269 168 S CB -1.209 61.958 63.200 -0.055 0.000 0.919 168 S HN 0.958 nan 8.310 nan 0.000 0.516 169 S N -0.219 115.459 115.700 -0.038 0.000 2.607 169 S HA 0.879 5.346 4.470 -0.005 0.000 0.303 169 S C -0.349 174.224 174.600 -0.045 0.000 1.086 169 S CA -0.507 57.671 58.200 -0.037 0.000 0.995 169 S CB 1.606 64.791 63.200 -0.026 0.000 1.084 169 S HN 0.401 nan 8.310 nan 0.000 0.507 170 V N 1.102 120.984 119.914 -0.053 0.000 3.048 170 V HA 0.879 4.996 4.120 -0.005 0.000 0.303 170 V C -0.018 176.033 176.094 -0.073 0.000 1.214 170 V CA -0.187 62.072 62.300 -0.069 0.000 0.984 170 V CB 1.938 33.713 31.823 -0.080 0.000 1.054 170 V HN 1.169 nan 8.190 nan 0.000 0.430 171 G N 2.902 111.650 108.800 -0.086 0.000 2.473 171 G HA2 0.670 4.627 3.960 -0.005 0.000 0.298 171 G HA3 0.670 4.627 3.960 -0.005 0.000 0.298 171 G C -1.744 173.100 174.900 -0.092 0.000 1.575 171 G CA -0.800 44.249 45.100 -0.085 0.000 0.846 171 G HN 0.637 nan 8.290 nan 0.000 0.585 172 R N -0.512 119.942 120.500 -0.076 0.000 2.905 172 R HA 0.915 5.252 4.340 -0.005 0.000 0.260 172 R C -0.821 175.444 176.300 -0.058 0.000 1.086 172 R CA -0.743 55.333 56.100 -0.040 0.000 0.978 172 R CB 2.468 32.784 30.300 0.026 0.000 1.215 172 R HN 1.202 nan 8.270 nan 0.000 0.480 173 A N 1.410 124.193 122.820 -0.062 0.000 2.509 173 A HA 0.523 4.840 4.320 -0.005 0.000 0.282 173 A C -1.637 175.940 177.584 -0.013 0.000 1.054 173 A CA -0.566 51.439 52.037 -0.054 0.000 0.820 173 A CB 0.634 19.567 19.000 -0.112 0.000 1.333 173 A HN 0.351 nan 8.150 nan 0.000 0.409 174 L N 1.587 122.839 121.223 0.049 0.000 2.322 174 L HA 0.681 5.018 4.340 -0.005 0.000 0.269 174 L C -0.171 176.798 176.870 0.164 0.000 1.012 174 L CA -0.555 54.328 54.840 0.071 0.000 0.815 174 L CB 1.178 43.228 42.059 -0.016 0.000 1.295 174 L HN 0.670 nan 8.230 nan 0.000 0.438 175 F N 0.449 120.391 119.950 -0.014 0.000 2.438 175 F HA 0.165 4.689 4.527 -0.004 0.000 0.356 175 F C 1.059 176.790 175.800 -0.117 0.000 1.099 175 F CA -0.224 57.655 58.000 -0.202 0.000 1.185 175 F CB 0.485 39.104 39.000 -0.636 0.000 1.115 175 F HN 0.450 nan 8.300 nan 0.000 0.526 176 Y N 4.595 124.437 120.300 -0.763 0.000 2.030 176 Y HA -0.203 4.344 4.550 -0.005 0.000 0.272 176 Y C 1.393 176.995 175.900 -0.498 0.000 1.185 176 Y CA 1.940 59.691 58.100 -0.582 0.000 1.120 176 Y CB -0.663 37.469 38.460 -0.547 0.000 0.955 176 Y HN 0.616 nan 8.280 nan 0.000 0.495 177 A N 0.608 123.059 122.820 -0.615 0.000 2.388 177 A HA 0.363 4.680 4.320 -0.005 0.000 0.257 177 A C -2.467 175.127 177.584 0.016 0.000 1.095 177 A CA -1.227 50.697 52.037 -0.188 0.000 0.791 177 A CB -0.331 18.671 19.000 0.003 0.000 1.029 177 A HN 0.184 nan 8.150 nan 0.000 0.489 178 P HA 0.346 nan 4.420 nan 0.000 0.280 178 P C -0.861 176.693 177.300 0.424 0.000 1.244 178 P CA -0.206 63.016 63.100 0.203 0.000 0.784 178 P CB 1.112 32.905 31.700 0.155 0.000 0.913 179 V N 2.933 123.035 119.914 0.313 0.000 2.481 179 V HA 0.169 4.286 4.120 -0.005 0.000 0.286 179 V C 0.543 176.619 176.094 -0.030 0.000 1.042 179 V CA -0.449 61.993 62.300 0.237 0.000 0.928 179 V CB 0.683 32.622 31.823 0.193 0.000 0.986 179 V HN 0.592 nan 8.190 nan 0.000 0.462 180 H N 3.306 122.079 119.070 -0.495 0.000 3.045 180 H HA 0.224 4.777 4.556 -0.005 0.000 0.254 180 H C 1.125 176.181 175.328 -0.452 0.000 1.747 180 H CA -0.493 54.900 56.048 -1.093 0.000 1.444 180 H CB 0.458 29.491 29.762 -1.214 0.000 1.778 180 H HN 0.693 nan 8.280 nan 0.000 0.544 181 I N 4.446 124.934 120.570 -0.135 0.000 2.700 181 I HA -0.136 4.031 4.170 -0.005 0.000 0.261 181 I C 0.078 176.311 176.117 0.195 0.000 1.219 181 I CA 0.783 62.131 61.300 0.081 0.000 1.463 181 I CB -0.065 38.014 38.000 0.132 0.000 1.092 181 I HN 0.566 nan 8.210 nan 0.000 0.452 182 W N -0.653 120.619 121.300 -0.046 0.000 3.064 182 W HA 0.480 5.137 4.660 -0.005 0.000 0.328 182 W C -1.506 174.927 176.519 -0.144 0.000 1.210 182 W CA -0.862 56.447 57.345 -0.060 0.000 1.178 182 W CB 0.328 29.813 29.460 0.043 0.000 1.416 182 W HN -0.104 nan 8.180 nan 0.000 0.568 183 E N 0.588 120.948 120.200 0.266 0.000 2.352 183 E HA 0.342 4.689 4.350 -0.005 0.000 0.280 183 E C -0.255 176.592 176.600 0.412 0.000 0.930 183 E CA -0.444 56.029 56.400 0.122 0.000 0.765 183 E CB 2.543 32.122 29.700 -0.201 0.000 1.219 183 E HN 0.333 nan 8.360 nan 0.000 0.434 184 S N 1.086 117.053 115.700 0.444 0.000 2.400 184 S HA -0.116 4.351 4.470 -0.005 0.000 0.232 184 S C 1.312 176.014 174.600 0.169 0.000 1.025 184 S CA 1.608 59.995 58.200 0.312 0.000 0.993 184 S CB -0.024 63.341 63.200 0.275 0.000 0.808 184 S HN 0.504 nan 8.310 nan 0.000 0.478 185 S N 1.145 116.926 115.700 0.135 0.000 2.603 185 S HA 0.333 4.800 4.470 -0.005 0.000 0.220 185 S C 0.678 175.319 174.600 0.068 0.000 0.967 185 S CA 0.047 58.302 58.200 0.091 0.000 0.920 185 S CB -0.054 63.195 63.200 0.081 0.000 0.773 185 S HN 0.548 nan 8.310 nan 0.000 0.529 186 A N 1.087 123.948 122.820 0.070 0.000 2.450 186 A HA 0.428 4.745 4.320 -0.005 0.000 0.255 186 A C 1.228 178.826 177.584 0.023 0.000 1.096 186 A CA -0.335 51.724 52.037 0.037 0.000 0.778 186 A CB 0.296 19.326 19.000 0.051 0.000 1.031 186 A HN 0.144 nan 8.150 nan 0.000 0.494 187 V N 2.775 122.678 119.914 -0.019 0.000 2.379 187 V HA -0.001 4.116 4.120 -0.005 0.000 0.243 187 V C 0.547 176.612 176.094 -0.048 0.000 1.035 187 V CA 1.480 63.750 62.300 -0.050 0.000 1.035 187 V CB -0.017 31.724 31.823 -0.137 0.000 0.673 187 V HN 0.631 nan 8.190 nan 0.000 0.457 188 V N -0.870 119.013 119.914 -0.051 0.000 2.841 188 V HA 0.891 5.008 4.120 -0.005 0.000 0.310 188 V C -0.590 175.496 176.094 -0.012 0.000 1.090 188 V CA -0.285 61.989 62.300 -0.044 0.000 0.930 188 V CB 1.562 33.343 31.823 -0.070 0.000 1.014 188 V HN 0.281 nan 8.190 nan 0.000 0.425 189 A N 2.714 125.544 122.820 0.018 0.000 2.515 189 A HA 1.051 5.368 4.320 -0.005 0.000 0.298 189 A C -0.514 177.116 177.584 0.077 0.000 1.059 189 A CA -0.114 51.972 52.037 0.081 0.000 0.698 189 A CB 2.171 21.278 19.000 0.179 0.000 1.289 189 A HN 1.666 nan 8.150 nan 0.000 0.404 190 S N -0.254 115.513 115.700 0.113 0.000 2.578 190 S HA 0.819 5.286 4.470 -0.005 0.000 0.272 190 S C -0.964 173.711 174.600 0.124 0.000 1.145 190 S CA -0.562 57.667 58.200 0.048 0.000 0.835 190 S CB 0.818 63.970 63.200 -0.080 0.000 1.104 190 S HN 2.057 nan 8.310 nan 0.000 0.458 191 F N -0.925 119.054 119.950 0.049 0.000 2.631 191 F HA 0.905 5.430 4.527 -0.005 0.000 0.308 191 F C -0.996 174.709 175.800 -0.158 0.000 1.097 191 F CA -0.756 57.163 58.000 -0.135 0.000 0.952 191 F CB 1.519 40.489 39.000 -0.049 0.000 1.307 191 F HN 0.933 nan 8.300 nan 0.000 0.450 192 E N 1.808 121.909 120.200 -0.165 0.000 2.292 192 E HA 0.784 5.131 4.350 -0.005 0.000 0.272 192 E C -1.967 174.465 176.600 -0.280 0.000 0.881 192 E CA -1.123 55.147 56.400 -0.217 0.000 0.754 192 E CB 2.241 31.817 29.700 -0.208 0.000 1.201 192 E HN 1.189 nan 8.360 nan 0.000 0.425 193 A N 2.580 125.243 122.820 -0.260 0.000 2.475 193 A HA 0.803 5.120 4.320 -0.005 0.000 0.301 193 A C -1.089 176.312 177.584 -0.305 0.000 1.059 193 A CA -0.533 51.399 52.037 -0.175 0.000 0.710 193 A CB 2.246 21.107 19.000 -0.232 0.000 1.288 193 A HN 0.501 nan 8.150 nan 0.000 0.408 194 T N 1.342 115.871 114.554 -0.042 0.000 2.956 194 T HA 0.719 5.066 4.350 -0.005 0.000 0.312 194 T C -1.177 173.728 174.700 0.341 0.000 1.151 194 T CA -0.262 61.818 62.100 -0.033 0.000 1.024 194 T CB 1.046 69.891 68.868 -0.039 0.000 1.140 194 T HN 1.376 nan 8.240 nan 0.000 0.473 195 F N -0.925 119.134 119.950 0.182 0.000 2.650 195 F HA 0.737 5.262 4.527 -0.005 0.000 0.310 195 F C -0.491 175.429 175.800 0.201 0.000 1.112 195 F CA -1.083 57.083 58.000 0.277 0.000 0.986 195 F CB 0.956 40.122 39.000 0.278 0.000 1.285 195 F HN 0.593 nan 8.300 nan 0.000 0.440 196 T N 1.001 115.743 114.554 0.314 0.000 2.855 196 T HA 0.847 5.194 4.350 -0.005 0.000 0.281 196 T C -0.925 173.911 174.700 0.227 0.000 1.007 196 T CA -0.508 61.615 62.100 0.039 0.000 1.009 196 T CB 1.526 70.372 68.868 -0.036 0.000 0.983 196 T HN 0.963 nan 8.240 nan 0.000 0.455 197 F N 1.271 121.324 119.950 0.171 0.000 2.640 197 F HA 0.877 5.401 4.527 -0.005 0.000 0.324 197 F C -1.563 174.336 175.800 0.165 0.000 1.077 197 F CA -2.002 56.122 58.000 0.207 0.000 0.965 197 F CB 1.398 40.555 39.000 0.260 0.000 1.351 197 F HN 0.597 nan 8.300 nan 0.000 0.487 198 L N 2.834 124.318 121.223 0.435 0.000 2.485 198 L HA 0.543 4.880 4.340 -0.005 0.000 0.260 198 L C -1.645 175.439 176.870 0.357 0.000 0.998 198 L CA -0.640 54.394 54.840 0.322 0.000 0.883 198 L CB 0.967 43.150 42.059 0.207 0.000 1.196 198 L HN 0.687 nan 8.230 nan 0.000 0.443 199 I N 4.708 125.541 120.570 0.437 0.000 2.282 199 I HA 0.288 4.455 4.170 -0.005 0.000 0.290 199 I C 0.087 176.337 176.117 0.222 0.000 1.090 199 I CA -0.291 61.202 61.300 0.322 0.000 1.231 199 I CB 0.558 38.775 38.000 0.362 0.000 1.434 199 I HN 0.582 nan 8.210 nan 0.000 0.487 200 K N 4.698 125.196 120.400 0.164 0.000 2.182 200 K HA 0.562 4.879 4.320 -0.005 0.000 0.262 200 K C -0.756 175.898 176.600 0.089 0.000 0.957 200 K CA -0.340 56.016 56.287 0.115 0.000 0.842 200 K CB 1.679 34.241 32.500 0.102 0.000 1.099 200 K HN 0.448 nan 8.250 nan 0.000 0.438 201 S N 3.155 118.895 115.700 0.066 0.000 2.540 201 S HA 0.462 4.929 4.470 -0.005 0.000 0.275 201 S C -2.184 172.439 174.600 0.038 0.000 1.123 201 S CA -1.350 56.883 58.200 0.055 0.000 0.907 201 S CB 1.507 64.738 63.200 0.051 0.000 1.081 201 S HN 0.693 nan 8.310 nan 0.000 0.476 202 P HA 0.167 nan 4.420 nan 0.000 0.251 202 P C -0.192 177.124 177.300 0.026 0.000 1.223 202 P CA 0.301 63.421 63.100 0.033 0.000 0.796 202 P CB 0.002 31.727 31.700 0.042 0.000 1.068 203 D N 0.428 120.843 120.400 0.026 0.000 2.415 203 D HA 0.158 4.795 4.640 -0.005 0.000 0.265 203 D C 1.206 177.468 176.300 -0.064 0.000 1.206 203 D CA -0.148 53.859 54.000 0.011 0.000 1.113 203 D CB -0.303 40.534 40.800 0.062 0.000 1.192 203 D HN -0.133 nan 8.370 nan 0.000 0.586 204 S N -3.324 112.286 115.700 -0.149 0.000 2.589 204 S HA 0.122 4.589 4.470 -0.005 0.000 0.235 204 S C -0.011 174.259 174.600 -0.551 0.000 1.051 204 S CA -0.419 57.571 58.200 -0.350 0.000 0.978 204 S CB -0.188 62.748 63.200 -0.439 0.000 0.929 204 S HN 0.485 nan 8.310 nan 0.000 0.523 205 H N 3.123 122.065 119.070 -0.213 0.000 2.675 205 H HA 0.447 5.000 4.556 -0.005 0.000 0.258 205 H C -3.030 172.209 175.328 -0.148 0.000 1.271 205 H CA -1.662 54.241 56.048 -0.242 0.000 1.462 205 H CB 1.097 30.552 29.762 -0.512 0.000 1.467 205 H HN 0.323 nan 8.280 nan 0.000 0.501 206 P HA 0.458 nan 4.420 nan 0.000 0.276 206 P C -0.489 176.931 177.300 0.200 0.000 1.252 206 P CA -0.376 62.787 63.100 0.105 0.000 0.802 206 P CB 1.890 33.633 31.700 0.071 0.000 1.035 207 A N 0.524 123.451 122.820 0.178 0.000 2.586 207 A HA 0.424 4.741 4.320 -0.005 0.000 0.291 207 A C -0.553 177.097 177.584 0.110 0.000 1.062 207 A CA -0.353 51.794 52.037 0.183 0.000 0.666 207 A CB 0.472 19.520 19.000 0.080 0.000 1.281 207 A HN 0.385 nan 8.150 nan 0.000 0.421 208 D N -0.624 119.831 120.400 0.091 0.000 2.407 208 D HA 0.450 5.087 4.640 -0.005 0.000 0.208 208 D C 0.566 176.944 176.300 0.130 0.000 1.083 208 D CA 1.566 55.641 54.000 0.124 0.000 0.844 208 D CB 0.870 41.711 40.800 0.069 0.000 0.967 208 D HN 1.487 nan 8.370 nan 0.000 0.506 209 G N -0.000 108.862 108.800 0.104 0.000 2.428 209 G HA2 -0.039 3.918 3.960 -0.005 0.000 0.681 209 G HA3 -0.039 3.918 3.960 -0.005 0.000 0.681 209 G C -0.888 174.025 174.900 0.021 0.000 1.340 209 G CA -0.970 44.187 45.100 0.095 0.000 0.915 209 G HN 0.059 nan 8.290 nan 0.000 0.645 210 I N 0.512 121.064 120.570 -0.029 0.000 2.924 210 I HA 0.810 4.977 4.170 -0.005 0.000 0.316 210 I C 0.754 176.829 176.117 -0.069 0.000 1.014 210 I CA -0.497 60.749 61.300 -0.090 0.000 1.106 210 I CB 1.917 39.816 38.000 -0.169 0.000 1.311 210 I HN 1.340 nan 8.210 nan 0.000 0.502 211 A N 2.623 125.394 122.820 -0.083 0.000 2.555 211 A HA 0.563 4.880 4.320 -0.005 0.000 0.297 211 A C -1.617 175.950 177.584 -0.029 0.000 1.060 211 A CA -0.389 51.648 52.037 -0.001 0.000 0.710 211 A CB 1.130 20.137 19.000 0.013 0.000 1.282 211 A HN 0.520 nan 8.150 nan 0.000 0.399 212 F N 3.595 123.518 119.950 -0.045 0.000 2.415 212 F HA 0.789 5.314 4.527 -0.004 0.000 0.348 212 F C -0.802 175.018 175.800 0.034 0.000 1.119 212 F CA -1.237 56.679 58.000 -0.141 0.000 1.069 212 F CB 0.735 39.759 39.000 0.039 0.000 1.124 212 F HN 0.622 nan 8.300 nan 0.000 0.472 213 F N 5.468 124.796 119.950 -1.037 0.000 2.603 213 F HA 0.828 5.353 4.527 -0.005 0.000 0.317 213 F C -1.887 173.451 175.800 -0.770 0.000 1.066 213 F CA -1.694 55.885 58.000 -0.701 0.000 0.941 213 F CB 1.327 40.080 39.000 -0.412 0.000 1.291 213 F HN 0.247 nan 8.300 nan 0.000 0.472 214 I N 2.708 123.107 120.570 -0.285 0.000 2.478 214 I HA 0.528 4.695 4.170 -0.005 0.000 0.287 214 I C -0.779 175.366 176.117 0.046 0.000 1.042 214 I CA -0.525 60.636 61.300 -0.230 0.000 1.067 214 I CB 2.043 39.941 38.000 -0.169 0.000 1.233 214 I HN 0.899 nan 8.210 nan 0.000 0.431 215 S N 4.326 120.077 115.700 0.085 0.000 2.740 215 S HA 0.527 4.994 4.470 -0.005 0.000 0.300 215 S C -0.689 173.952 174.600 0.068 0.000 1.147 215 S CA -1.075 57.195 58.200 0.116 0.000 0.871 215 S CB 1.612 64.921 63.200 0.183 0.000 1.173 215 S HN 0.665 nan 8.310 nan 0.000 0.510 216 N N 0.142 118.877 118.700 0.058 0.000 2.453 216 N HA 0.115 4.852 4.740 -0.005 0.000 0.253 216 N C 1.121 176.649 175.510 0.030 0.000 1.252 216 N CA -0.451 52.630 53.050 0.051 0.000 0.917 216 N CB 0.424 38.936 38.487 0.042 0.000 1.117 216 N HN 0.695 nan 8.380 nan 0.000 0.442 217 I N 0.137 120.721 120.570 0.022 0.000 2.113 217 I HA -0.362 3.805 4.170 -0.005 0.000 0.242 217 I C 1.607 177.695 176.117 -0.048 0.000 1.057 217 I CA 2.060 63.350 61.300 -0.017 0.000 1.314 217 I CB -0.398 37.581 38.000 -0.034 0.000 1.022 217 I HN 0.684 nan 8.210 nan 0.000 0.408 218 D N 0.163 120.536 120.400 -0.045 0.000 2.325 218 D HA -0.019 4.618 4.640 -0.005 0.000 0.234 218 D C 0.838 177.109 176.300 -0.048 0.000 1.122 218 D CA 0.032 53.998 54.000 -0.056 0.000 0.850 218 D CB -0.076 40.691 40.800 -0.055 0.000 0.921 218 D HN 0.165 nan 8.370 nan 0.000 0.513 219 S N 0.349 116.029 115.700 -0.032 0.000 2.566 219 S HA 0.235 4.702 4.470 -0.005 0.000 0.280 219 S C 0.049 174.608 174.600 -0.067 0.000 1.343 219 S CA -0.094 58.077 58.200 -0.049 0.000 1.036 219 S CB 0.400 63.584 63.200 -0.027 0.000 0.866 219 S HN 0.444 nan 8.310 nan 0.000 0.526 220 S N 2.615 118.251 115.700 -0.105 0.000 2.565 220 S HA 0.450 4.917 4.470 -0.005 0.000 0.269 220 S C -0.746 173.761 174.600 -0.155 0.000 1.153 220 S CA -1.021 57.113 58.200 -0.110 0.000 0.835 220 S CB 0.406 63.557 63.200 -0.082 0.000 1.122 220 S HN 0.722 nan 8.310 nan 0.000 0.462 221 I N 2.213 122.692 120.570 -0.151 0.000 2.752 221 I HA 0.133 4.300 4.170 -0.005 0.000 0.286 221 I C -2.199 173.835 176.117 -0.138 0.000 1.180 221 I CA -1.034 60.163 61.300 -0.172 0.000 1.404 221 I CB -0.482 37.433 38.000 -0.141 0.000 1.389 221 I HN 0.389 nan 8.210 nan 0.000 0.549 222 P HA 0.048 nan 4.420 nan 0.000 0.269 222 P C -0.471 176.779 177.300 -0.084 0.000 1.209 222 P CA -0.137 62.898 63.100 -0.108 0.000 0.776 222 P CB 0.465 32.097 31.700 -0.113 0.000 0.876 223 S N 1.819 117.482 115.700 -0.061 0.000 2.546 223 S HA 0.298 4.765 4.470 -0.005 0.000 0.290 223 S C 1.598 176.171 174.600 -0.045 0.000 1.290 223 S CA 0.903 59.073 58.200 -0.050 0.000 1.069 223 S CB -0.502 62.675 63.200 -0.039 0.000 0.846 223 S HN 0.929 nan 8.310 nan 0.000 0.495 224 G N 2.463 111.235 108.800 -0.046 0.000 2.189 224 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.267 224 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.267 224 G C 0.611 175.486 174.900 -0.042 0.000 0.975 224 G CA 0.408 45.484 45.100 -0.041 0.000 0.644 224 G HN 1.249 nan 8.290 nan 0.000 0.537 225 S N 0.816 116.483 115.700 -0.056 0.000 3.188 225 S HA 0.387 4.854 4.470 -0.005 0.000 0.257 225 S C 1.073 175.635 174.600 -0.065 0.000 1.163 225 S CA 0.946 59.110 58.200 -0.061 0.000 1.259 225 S CB -0.717 62.422 63.200 -0.102 0.000 0.995 225 S HN 1.316 nan 8.310 nan 0.000 0.474 226 T N -2.139 112.384 114.554 -0.051 0.000 2.814 226 T HA 0.711 5.058 4.350 -0.005 0.000 0.284 226 T C 1.290 175.969 174.700 -0.035 0.000 0.998 226 T CA -0.216 61.854 62.100 -0.050 0.000 0.935 226 T CB 0.100 68.938 68.868 -0.050 0.000 1.167 226 T HN 1.110 nan 8.240 nan 0.000 0.545 227 G N 1.627 110.405 108.800 -0.037 0.000 2.594 227 G HA2 -0.413 3.544 3.960 -0.005 0.000 0.297 227 G HA3 -0.413 3.544 3.960 -0.005 0.000 0.297 227 G C 0.923 175.828 174.900 0.009 0.000 1.273 227 G CA 1.158 46.240 45.100 -0.031 0.000 0.974 227 G HN 1.241 nan 8.290 nan 0.000 0.552 228 R N 0.327 120.846 120.500 0.032 0.000 2.276 228 R HA -0.043 4.294 4.340 -0.005 0.000 0.243 228 R C 2.317 178.673 176.300 0.094 0.000 1.161 228 R CA 2.146 58.297 56.100 0.085 0.000 1.007 228 R CB -0.485 29.873 30.300 0.097 0.000 0.867 228 R HN 0.513 nan 8.270 nan 0.000 0.472 229 L N 0.987 122.252 121.223 0.069 0.000 2.509 229 L HA 0.150 4.487 4.340 -0.005 0.000 0.222 229 L C 0.479 177.379 176.870 0.051 0.000 1.123 229 L CA -0.014 54.890 54.840 0.106 0.000 0.856 229 L CB -0.242 41.861 42.059 0.075 0.000 0.985 229 L HN 0.176 nan 8.230 nan 0.000 0.456 230 L N 0.977 122.198 121.223 -0.004 0.000 3.762 230 L HA -0.259 4.078 4.340 -0.005 0.000 0.460 230 L C 1.243 177.995 176.870 -0.196 0.000 1.255 230 L CA 0.305 55.103 54.840 -0.070 0.000 0.783 230 L CB -2.452 39.588 42.059 -0.032 0.000 1.600 230 L HN 0.496 nan 8.230 nan 0.000 0.862 231 G N -0.606 108.078 108.800 -0.193 0.000 2.320 231 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.291 231 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.291 231 G C 0.817 175.439 174.900 -0.463 0.000 0.994 231 G CA 1.161 46.097 45.100 -0.274 0.000 0.760 231 G HN 0.608 nan 8.290 nan 0.000 0.514 232 L N -2.816 118.045 121.223 -0.602 0.000 2.653 232 L HA 0.472 4.809 4.340 -0.005 0.000 0.230 232 L C 0.408 176.661 176.870 -1.027 0.000 1.055 232 L CA -0.174 54.066 54.840 -0.999 0.000 0.880 232 L CB 0.214 41.422 42.059 -1.418 0.000 1.195 232 L HN 0.066 nan 8.230 nan 0.000 0.492 233 F N 0.706 120.570 119.950 -0.143 0.000 2.495 233 F HA 0.433 4.957 4.527 -0.005 0.000 0.327 233 F C -1.598 174.154 175.800 -0.081 0.000 1.103 233 F CA -2.581 55.359 58.000 -0.100 0.000 0.949 233 F CB 0.545 39.501 39.000 -0.073 0.000 1.142 233 F HN -0.310 nan 8.300 nan 0.000 0.457 234 P HA -0.081 nan 4.420 nan 0.000 0.216 234 P C -0.381 176.945 177.300 0.043 0.000 1.153 234 P CA 1.452 64.572 63.100 0.034 0.000 0.848 234 P CB 0.168 31.880 31.700 0.020 0.000 0.787 235 D N -1.509 118.929 120.400 0.064 0.000 2.758 235 D HA 0.498 5.135 4.640 -0.005 0.000 0.262 235 D C -0.181 176.141 176.300 0.036 0.000 1.113 235 D CA -1.018 53.003 54.000 0.035 0.000 1.114 235 D CB -0.130 40.678 40.800 0.013 0.000 1.363 235 D HN -0.067 nan 8.370 nan 0.000 0.617 236 A N -0.773 122.048 122.820 0.001 0.000 2.574 236 A HA 0.309 4.626 4.320 -0.005 0.000 0.283 236 A C -0.191 177.357 177.584 -0.060 0.000 1.270 236 A CA -0.515 51.504 52.037 -0.029 0.000 0.945 236 A CB -1.272 17.722 19.000 -0.010 0.000 1.127 236 A HN 0.460 nan 8.150 nan 0.000 0.522 237 N N 0.000 118.667 118.700 -0.055 0.000 1.763 237 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 237 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 237 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667