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 2p37_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSXXX XETNALHFVF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SSDSHPADGI 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 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.020 19.000 0.032 0.000 0.831 2 D N 1.104 121.508 120.400 0.007 0.000 2.360 2 D HA 0.481 5.118 4.640 -0.004 0.000 0.242 2 D C -0.231 176.091 176.300 0.037 0.000 1.184 2 D CA 0.658 54.660 54.000 0.005 0.000 0.930 2 D CB 0.630 41.405 40.800 -0.041 0.000 1.161 2 D HN 0.396 nan 8.370 nan 0.000 0.447 3 T N 1.518 116.103 114.554 0.052 0.000 2.767 3 T HA 0.441 4.789 4.350 -0.004 0.000 0.284 3 T C 0.035 174.779 174.700 0.075 0.000 0.973 3 T CA -0.553 61.596 62.100 0.083 0.000 0.996 3 T CB 0.629 69.556 68.868 0.099 0.000 0.927 3 T HN 0.113 nan 8.240 nan 0.000 0.456 4 I N 3.887 124.518 120.570 0.101 0.000 2.466 4 I HA 0.423 4.591 4.170 -0.004 0.000 0.289 4 I C -0.441 175.772 176.117 0.159 0.000 1.026 4 I CA -0.817 60.526 61.300 0.072 0.000 1.078 4 I CB 1.917 39.833 38.000 -0.140 0.000 1.249 4 I HN 0.328 nan 8.210 nan 0.000 0.429 5 V N 5.269 125.263 119.914 0.132 0.000 2.513 5 V HA 0.902 5.019 4.120 -0.004 0.000 0.299 5 V C 0.076 176.266 176.094 0.160 0.000 1.035 5 V CA -0.412 61.987 62.300 0.164 0.000 0.889 5 V CB 1.797 33.711 31.823 0.153 0.000 0.988 5 V HN 0.916 nan 8.190 nan 0.000 0.440 6 A N 3.836 126.782 122.820 0.211 0.000 2.594 6 A HA 0.827 5.145 4.320 -0.004 0.000 0.295 6 A C -1.461 176.281 177.584 0.263 0.000 1.071 6 A CA -0.516 51.648 52.037 0.212 0.000 0.685 6 A CB 2.067 21.159 19.000 0.154 0.000 1.285 6 A HN 0.592 nan 8.150 nan 0.000 0.405 7 V N 2.624 122.732 119.914 0.324 0.000 2.311 7 V HA 0.331 4.449 4.120 -0.004 0.000 0.275 7 V C 0.059 176.276 176.094 0.205 0.000 1.022 7 V CA -0.305 62.161 62.300 0.278 0.000 0.830 7 V CB 0.814 32.843 31.823 0.344 0.000 1.012 7 V HN 0.941 nan 8.190 nan 0.000 0.452 8 E N 5.326 125.601 120.200 0.125 0.000 2.259 8 E HA 0.517 4.865 4.350 -0.004 0.000 0.281 8 E C -1.219 175.344 176.600 -0.061 0.000 1.027 8 E CA -0.886 55.547 56.400 0.054 0.000 0.838 8 E CB 1.388 31.134 29.700 0.076 0.000 1.066 8 E HN 0.332 nan 8.360 nan 0.000 0.401 9 L N 3.591 124.730 121.223 -0.141 0.000 2.287 9 L HA 0.218 4.556 4.340 -0.004 0.000 0.280 9 L C -0.486 176.382 176.870 -0.004 0.000 1.055 9 L CA -0.158 54.477 54.840 -0.341 0.000 0.863 9 L CB 0.516 42.176 42.059 -0.664 0.000 1.245 9 L HN 0.614 nan 8.230 nan 0.000 0.432 10 D N 1.090 121.468 120.400 -0.035 0.000 2.412 10 D HA 0.143 4.781 4.640 -0.004 0.000 0.224 10 D C 1.190 177.532 176.300 0.070 0.000 1.093 10 D CA -0.066 53.883 54.000 -0.086 0.000 0.850 10 D CB 1.305 41.836 40.800 -0.450 0.000 1.046 10 D HN 0.581 nan 8.370 nan 0.000 0.507 11 T N 1.010 115.707 114.554 0.238 0.000 3.088 11 T HA 0.012 4.360 4.350 -0.004 0.000 0.259 11 T C 0.588 175.478 174.700 0.316 0.000 1.122 11 T CA 0.230 62.485 62.100 0.259 0.000 1.095 11 T CB -0.177 68.832 68.868 0.235 0.000 0.930 11 T HN 0.369 nan 8.240 nan 0.000 0.508 12 Y N 2.278 122.654 120.300 0.127 0.000 2.332 12 Y HA 0.482 5.030 4.550 -0.004 0.000 0.326 12 Y C -3.108 172.808 175.900 0.026 0.000 0.978 12 Y CA -3.011 55.100 58.100 0.019 0.000 1.205 12 Y CB 2.048 40.516 38.460 0.014 0.000 1.131 12 Y HN -0.050 nan 8.280 nan 0.000 0.462 13 P HA 0.202 nan 4.420 nan 0.000 0.279 13 P C -1.368 175.684 177.300 -0.415 0.000 1.318 13 P CA -0.037 62.841 63.100 -0.370 0.000 0.819 13 P CB 0.274 31.751 31.700 -0.371 0.000 0.927 14 N N 1.210 119.859 118.700 -0.085 0.000 3.083 14 N HA 0.060 4.798 4.740 -0.004 0.000 0.260 14 N C 1.148 176.627 175.510 -0.052 0.000 1.163 14 N CA -0.231 52.828 53.050 0.015 0.000 1.060 14 N CB 0.024 38.596 38.487 0.141 0.000 1.345 14 N HN 0.326 nan 8.380 nan 0.000 0.515 15 T N -2.960 111.527 114.554 -0.111 0.000 2.977 15 T HA -0.140 4.207 4.350 -0.004 0.000 0.271 15 T C 1.011 175.666 174.700 -0.075 0.000 1.105 15 T CA 1.047 63.074 62.100 -0.122 0.000 1.116 15 T CB -0.079 68.706 68.868 -0.137 0.000 0.878 15 T HN 0.221 nan 8.240 nan 0.000 0.509 16 D N 1.572 121.947 120.400 -0.041 0.000 2.269 16 D HA 0.080 4.717 4.640 -0.004 0.000 0.208 16 D C 1.355 177.638 176.300 -0.030 0.000 0.963 16 D CA 0.859 54.843 54.000 -0.026 0.000 0.864 16 D CB -0.164 40.633 40.800 -0.004 0.000 0.936 16 D HN 0.762 nan 8.370 nan 0.000 0.505 17 I N -4.728 115.824 120.570 -0.030 0.000 3.762 17 I HA 0.540 4.707 4.170 -0.004 0.000 0.333 17 I C 1.064 177.145 176.117 -0.061 0.000 1.566 17 I CA -0.340 60.937 61.300 -0.039 0.000 1.129 17 I CB 0.624 38.609 38.000 -0.025 0.000 1.218 17 I HN -0.004 nan 8.210 nan 0.000 0.456 18 G N 0.280 109.033 108.800 -0.078 0.000 2.195 18 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.224 18 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.224 18 G C -0.183 174.628 174.900 -0.150 0.000 0.990 18 G CA -0.050 44.988 45.100 -0.103 0.000 0.639 18 G HN 0.458 nan 8.290 nan 0.000 0.514 19 D N 2.570 122.878 120.400 -0.154 0.000 2.449 19 D HA 0.393 5.031 4.640 -0.004 0.000 0.236 19 D C -1.153 174.894 176.300 -0.422 0.000 1.149 19 D CA -0.491 53.340 54.000 -0.282 0.000 0.878 19 D CB 1.004 41.713 40.800 -0.152 0.000 1.198 19 D HN 0.278 nan 8.370 nan 0.000 0.446 20 P HA 0.041 nan 4.420 nan 0.000 0.275 20 P C -0.221 176.572 177.300 -0.844 0.000 1.270 20 P CA -0.342 62.279 63.100 -0.797 0.000 0.791 20 P CB 0.385 31.425 31.700 -1.100 0.000 1.089 21 S N -0.777 114.394 115.700 -0.882 0.000 2.704 21 S HA 0.393 4.861 4.470 -0.004 0.000 0.241 21 S C -0.515 173.932 174.600 -0.255 0.000 1.264 21 S CA -0.497 57.445 58.200 -0.430 0.000 1.236 21 S CB -1.473 61.608 63.200 -0.198 0.000 0.928 21 S HN 0.455 nan 8.310 nan 0.000 0.492 22 Y N -4.322 115.988 120.300 0.016 0.000 2.702 22 Y HA 0.675 5.223 4.550 -0.004 0.000 0.336 22 Y C -3.475 172.575 175.900 0.250 0.000 1.203 22 Y CA -2.973 55.180 58.100 0.089 0.000 1.072 22 Y CB -0.390 38.119 38.460 0.081 0.000 1.327 22 Y HN -0.077 nan 8.280 nan 0.000 0.456 23 P HA 0.145 nan 4.420 nan 0.000 0.266 23 P C -0.814 176.877 177.300 0.652 0.000 1.193 23 P CA 0.920 64.265 63.100 0.408 0.000 0.770 23 P CB 0.198 31.978 31.700 0.134 0.000 0.836 24 H N 0.579 119.990 119.070 0.568 0.000 3.037 24 H HA 0.464 5.018 4.556 -0.004 0.000 0.336 24 H C -0.903 174.647 175.328 0.371 0.000 1.323 24 H CA -1.065 55.288 56.048 0.507 0.000 1.159 24 H CB 0.284 30.284 29.762 0.396 0.000 1.882 24 H HN 0.311 nan 8.280 nan 0.000 0.535 25 I N -0.286 120.433 120.570 0.247 0.000 2.577 25 I HA 0.886 5.054 4.170 -0.004 0.000 0.305 25 I C 0.045 176.261 176.117 0.166 0.000 0.986 25 I CA -0.752 60.565 61.300 0.029 0.000 1.189 25 I CB 2.033 39.940 38.000 -0.155 0.000 1.355 25 I HN 0.779 nan 8.210 nan 0.000 0.476 26 G N 4.837 113.712 108.800 0.125 0.000 2.704 26 G HA2 0.663 4.621 3.960 -0.004 0.000 0.293 26 G HA3 0.663 4.621 3.960 -0.004 0.000 0.293 26 G C -1.524 173.442 174.900 0.110 0.000 1.421 26 G CA -0.785 44.404 45.100 0.149 0.000 0.870 26 G HN 0.634 nan 8.290 nan 0.000 0.492 27 I N 1.489 122.103 120.570 0.074 0.000 2.330 27 I HA 0.248 4.416 4.170 -0.004 0.000 0.289 27 I C -1.022 175.107 176.117 0.021 0.000 1.001 27 I CA -0.716 60.635 61.300 0.086 0.000 1.193 27 I CB 1.773 39.843 38.000 0.116 0.000 1.345 27 I HN 0.211 nan 8.210 nan 0.000 0.461 28 D N 8.078 128.540 120.400 0.104 0.000 2.329 28 D HA 0.364 5.002 4.640 -0.004 0.000 0.232 28 D C -0.223 176.165 176.300 0.147 0.000 1.088 28 D CA -0.105 53.961 54.000 0.109 0.000 0.835 28 D CB 1.751 42.701 40.800 0.250 0.000 1.078 28 D HN 0.179 nan 8.370 nan 0.000 0.495 29 I N 2.660 123.267 120.570 0.063 0.000 2.388 29 I HA 0.123 4.290 4.170 -0.004 0.000 0.281 29 I C 0.832 177.007 176.117 0.096 0.000 1.046 29 I CA -0.374 60.994 61.300 0.112 0.000 1.187 29 I CB 0.497 38.579 38.000 0.137 0.000 1.351 29 I HN 0.412 nan 8.210 nan 0.000 0.472 30 K N 1.583 122.093 120.400 0.184 0.000 3.193 30 K HA -0.199 4.119 4.320 -0.004 0.000 0.294 30 K C 0.197 176.830 176.600 0.055 0.000 1.185 30 K CA 0.891 57.297 56.287 0.199 0.000 0.866 30 K CB -0.745 31.828 32.500 0.122 0.000 1.227 30 K HN 0.626 nan 8.250 nan 0.000 0.467 31 S N -0.781 114.810 115.700 -0.181 0.000 2.535 31 S HA 0.294 4.761 4.470 -0.004 0.000 0.272 31 S C 0.266 174.246 174.600 -1.033 0.000 1.149 31 S CA -0.410 57.417 58.200 -0.622 0.000 0.888 31 S CB 2.290 65.313 63.200 -0.294 0.000 1.110 31 S HN 0.021 nan 8.310 nan 0.000 0.463 32 V N 3.905 122.943 119.914 -1.460 0.000 3.078 32 V HA 0.161 4.279 4.120 -0.004 0.000 0.265 32 V C 0.909 176.826 176.094 -0.296 0.000 1.122 32 V CA 1.339 63.174 62.300 -0.775 0.000 1.141 32 V CB -0.558 30.997 31.823 -0.446 0.000 0.735 32 V HN 0.672 nan 8.190 nan 0.000 0.498 33 R N 1.123 121.449 120.500 -0.291 0.000 2.296 33 R HA 0.296 4.634 4.340 -0.004 0.000 0.327 33 R C 0.438 176.648 176.300 -0.149 0.000 1.137 33 R CA -0.108 55.891 56.100 -0.168 0.000 1.020 33 R CB 0.712 30.922 30.300 -0.151 0.000 1.110 33 R HN 0.314 nan 8.270 nan 0.000 0.499 34 S N 2.535 118.177 115.700 -0.097 0.000 2.558 34 S HA -0.022 4.445 4.470 -0.004 0.000 0.287 34 S C 1.212 175.713 174.600 -0.164 0.000 1.321 34 S CA -0.174 57.971 58.200 -0.091 0.000 1.048 34 S CB 0.699 63.896 63.200 -0.006 0.000 0.844 34 S HN 0.451 nan 8.310 nan 0.000 0.512 35 K N 1.444 121.669 120.400 -0.292 0.000 2.243 35 K HA 0.174 4.492 4.320 -0.004 0.000 0.201 35 K C 0.225 176.618 176.600 -0.344 0.000 1.051 35 K CA 1.073 57.074 56.287 -0.476 0.000 0.970 35 K CB 0.054 31.825 32.500 -1.216 0.000 0.755 35 K HN 0.480 nan 8.250 nan 0.000 0.465 36 K N 0.324 120.593 120.400 -0.217 0.000 2.542 36 K HA 0.222 4.539 4.320 -0.004 0.000 0.259 36 K C -0.970 175.647 176.600 0.029 0.000 0.932 36 K CA -0.363 55.901 56.287 -0.037 0.000 0.820 36 K CB 2.461 34.998 32.500 0.061 0.000 1.345 36 K HN 0.053 nan 8.250 nan 0.000 0.432 37 T N -1.566 113.035 114.554 0.078 0.000 2.896 37 T HA 0.869 5.217 4.350 -0.004 0.000 0.297 37 T C -1.066 173.747 174.700 0.187 0.000 1.108 37 T CA -0.879 61.314 62.100 0.156 0.000 1.004 37 T CB 2.013 70.964 68.868 0.137 0.000 1.159 37 T HN 0.570 nan 8.240 nan 0.000 0.499 38 A N 1.366 124.332 122.820 0.243 0.000 2.454 38 A HA 0.763 5.081 4.320 -0.004 0.000 0.302 38 A C -0.276 177.500 177.584 0.321 0.000 1.079 38 A CA -1.089 51.080 52.037 0.220 0.000 0.731 38 A CB 1.478 20.568 19.000 0.149 0.000 1.299 38 A HN 1.088 nan 8.150 nan 0.000 0.413 39 K N 0.870 121.365 120.400 0.158 0.000 2.451 39 K HA 0.140 4.458 4.320 -0.004 0.000 0.280 39 K C -1.235 175.519 176.600 0.257 0.000 1.020 39 K CA 0.166 56.467 56.287 0.023 0.000 1.008 39 K CB 0.374 32.502 32.500 -0.619 0.000 0.917 39 K HN 0.627 nan 8.250 nan 0.000 0.478 40 W N 6.112 127.500 121.300 0.146 0.000 2.538 40 W HA 0.245 4.903 4.660 -0.004 0.000 0.322 40 W C -1.079 175.525 176.519 0.141 0.000 1.028 40 W CA -1.240 56.193 57.345 0.147 0.000 1.228 40 W CB 0.681 30.241 29.460 0.166 0.000 1.356 40 W HN 0.579 nan 8.180 nan 0.000 0.452 41 N N 7.522 126.201 118.700 -0.035 0.000 2.482 41 N HA 0.044 4.781 4.740 -0.004 0.000 0.242 41 N C -0.137 174.992 175.510 -0.636 0.000 1.100 41 N CA -0.144 52.741 53.050 -0.274 0.000 0.946 41 N CB 0.392 38.821 38.487 -0.097 0.000 1.227 41 N HN 0.452 nan 8.380 nan 0.000 0.508 42 M N 3.300 122.261 119.600 -1.064 0.000 2.188 42 M HA 0.060 4.538 4.480 -0.004 0.000 0.354 42 M C -0.682 175.319 176.300 -0.498 0.000 1.342 42 M CA 0.368 55.057 55.300 -1.018 0.000 1.117 42 M CB 0.449 32.335 32.600 -1.190 0.000 1.670 42 M HN 0.464 nan 8.290 nan 0.000 0.466 43 Q N 4.343 123.790 119.800 -0.587 0.000 2.430 43 Q HA 0.229 4.567 4.340 -0.004 0.000 0.245 43 Q C -0.160 175.636 176.000 -0.340 0.000 1.021 43 Q CA -0.312 55.096 55.803 -0.658 0.000 0.867 43 Q CB 0.568 28.618 28.738 -1.146 0.000 1.210 43 Q HN 0.616 nan 8.270 nan 0.000 0.487 44 N N 1.653 120.231 118.700 -0.204 0.000 2.365 44 N HA -0.116 4.622 4.740 -0.004 0.000 0.265 44 N C 0.721 176.198 175.510 -0.054 0.000 1.288 44 N CA 1.377 54.371 53.050 -0.093 0.000 0.869 44 N CB 0.348 38.780 38.487 -0.092 0.000 1.071 44 N HN 0.948 nan 8.380 nan 0.000 0.480 45 G N 2.319 111.129 108.800 0.018 0.000 2.166 45 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.260 45 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.260 45 G C -0.104 174.815 174.900 0.032 0.000 0.986 45 G CA 0.352 45.473 45.100 0.034 0.000 0.683 45 G HN 0.584 nan 8.290 nan 0.000 0.527 46 K N -0.133 120.281 120.400 0.023 0.000 2.095 46 K HA 0.650 4.968 4.320 -0.004 0.000 0.252 46 K C 0.390 177.099 176.600 0.182 0.000 0.977 46 K CA -0.872 55.446 56.287 0.053 0.000 0.900 46 K CB 1.880 34.316 32.500 -0.107 0.000 1.060 46 K HN 0.082 nan 8.250 nan 0.000 0.449 47 V N 1.693 121.684 119.914 0.129 0.000 2.432 47 V HA 0.363 4.481 4.120 -0.004 0.000 0.271 47 V C 0.822 176.835 176.094 -0.135 0.000 1.046 47 V CA -0.455 61.840 62.300 -0.010 0.000 0.945 47 V CB 0.893 32.709 31.823 -0.011 0.000 0.992 47 V HN 0.831 nan 8.190 nan 0.000 0.471 48 G N 3.224 111.559 108.800 -0.776 0.000 2.537 48 G HA2 0.689 4.647 3.960 -0.004 0.000 0.323 48 G HA3 0.689 4.647 3.960 -0.004 0.000 0.323 48 G C -0.703 173.528 174.900 -1.115 0.000 1.207 48 G CA -0.477 43.799 45.100 -1.373 0.000 0.976 48 G HN 0.568 nan 8.290 nan 0.000 0.487 49 T N 0.002 114.168 114.554 -0.647 0.000 2.879 49 T HA 0.638 4.985 4.350 -0.004 0.000 0.290 49 T C -0.320 174.165 174.700 -0.359 0.000 0.993 49 T CA -0.151 61.708 62.100 -0.402 0.000 0.975 49 T CB 1.634 70.322 68.868 -0.300 0.000 0.981 49 T HN 0.917 nan 8.240 nan 0.000 0.439 50 A N 3.059 125.549 122.820 -0.550 0.000 2.303 50 A HA 0.715 5.033 4.320 -0.004 0.000 0.320 50 A C -0.965 176.255 177.584 -0.606 0.000 1.192 50 A CA -0.630 51.023 52.037 -0.641 0.000 0.821 50 A CB 0.253 18.559 19.000 -1.158 0.000 1.188 50 A HN 0.964 nan 8.150 nan 0.000 0.492 51 H N 1.072 120.019 119.070 -0.205 0.000 2.481 51 H HA 0.609 5.163 4.556 -0.004 0.000 0.333 51 H C -0.874 174.401 175.328 -0.089 0.000 1.066 51 H CA -0.118 55.857 56.048 -0.121 0.000 1.209 51 H CB 1.467 31.175 29.762 -0.090 0.000 1.445 51 H HN 0.567 nan 8.280 nan 0.000 0.488 52 I N 4.173 124.771 120.570 0.046 0.000 2.509 52 I HA 0.372 4.540 4.170 -0.004 0.000 0.293 52 I C -0.697 175.430 176.117 0.017 0.000 1.020 52 I CA -0.256 61.077 61.300 0.056 0.000 1.088 52 I CB 1.671 39.721 38.000 0.083 0.000 1.267 52 I HN 0.453 nan 8.210 nan 0.000 0.430 53 I N 5.845 126.404 120.570 -0.019 0.000 2.534 53 I HA 0.348 4.516 4.170 -0.004 0.000 0.288 53 I C -1.533 174.467 176.117 -0.196 0.000 1.077 53 I CA -0.716 60.508 61.300 -0.128 0.000 1.051 53 I CB 1.986 39.924 38.000 -0.104 0.000 1.234 53 I HN 0.435 nan 8.210 nan 0.000 0.425 54 Y N 6.499 126.414 120.300 -0.642 0.000 2.425 54 Y HA 0.571 5.119 4.550 -0.004 0.000 0.344 54 Y C -0.954 174.704 175.900 -0.403 0.000 0.969 54 Y CA -0.862 56.874 58.100 -0.606 0.000 1.052 54 Y CB 1.690 39.506 38.460 -1.074 0.000 1.215 54 Y HN 0.716 nan 8.280 nan 0.000 0.451 55 N N 0.985 119.143 118.700 -0.903 0.000 2.272 55 N HA 0.326 5.064 4.740 -0.004 0.000 0.305 55 N C -0.058 174.816 175.510 -1.060 0.000 1.103 55 N CA -0.358 52.226 53.050 -0.777 0.000 0.791 55 N CB 2.019 40.276 38.487 -0.383 0.000 1.356 55 N HN 0.481 nan 8.380 nan 0.000 0.486 56 S N 0.710 116.103 115.700 -0.511 0.000 2.481 56 S HA -0.081 4.387 4.470 -0.004 0.000 0.231 56 S C 1.195 175.689 174.600 -0.176 0.000 0.996 56 S CA 0.547 58.620 58.200 -0.211 0.000 0.942 56 S CB -0.368 62.867 63.200 0.059 0.000 0.768 56 S HN 0.428 nan 8.310 nan 0.000 0.520 57 V N 1.550 121.342 119.914 -0.202 0.000 2.331 57 V HA 0.171 4.289 4.120 -0.004 0.000 0.242 57 V C 2.884 178.886 176.094 -0.153 0.000 1.034 57 V CA 1.564 63.782 62.300 -0.137 0.000 1.027 57 V CB -1.442 30.310 31.823 -0.118 0.000 0.667 57 V HN 0.610 nan 8.190 nan 0.000 0.457 58 G N -1.017 107.658 108.800 -0.209 0.000 2.572 58 G HA2 -0.134 3.824 3.960 -0.004 0.000 0.216 58 G HA3 -0.134 3.824 3.960 -0.004 0.000 0.216 58 G C 0.786 175.575 174.900 -0.185 0.000 1.133 58 G CA 0.151 45.142 45.100 -0.183 0.000 0.791 58 G HN 0.537 nan 8.290 nan 0.000 0.538 59 K N -0.613 119.635 120.400 -0.252 0.000 3.311 59 K HA -0.227 4.091 4.320 -0.004 0.000 0.270 59 K C 0.123 176.667 176.600 -0.094 0.000 0.927 59 K CA 0.583 56.772 56.287 -0.162 0.000 0.706 59 K CB -0.839 31.624 32.500 -0.062 0.000 1.418 59 K HN 0.526 nan 8.250 nan 0.000 0.459 60 R N 1.317 121.714 120.500 -0.172 0.000 2.515 60 R HA 0.342 4.679 4.340 -0.004 0.000 0.291 60 R C -1.649 174.685 176.300 0.056 0.000 1.046 60 R CA -0.915 55.158 56.100 -0.046 0.000 0.914 60 R CB 0.978 31.228 30.300 -0.083 0.000 1.191 60 R HN 0.135 nan 8.270 nan 0.000 0.435 61 L N 3.201 124.568 121.223 0.241 0.000 2.272 61 L HA 0.569 4.906 4.340 -0.004 0.000 0.289 61 L C -1.321 175.658 176.870 0.182 0.000 1.032 61 L CA 0.284 55.301 54.840 0.295 0.000 0.810 61 L CB 1.850 44.124 42.059 0.359 0.000 1.205 61 L HN 0.602 nan 8.230 nan 0.000 0.422 62 S N 3.670 119.437 115.700 0.112 0.000 2.526 62 S HA 0.968 5.436 4.470 -0.004 0.000 0.293 62 S C -0.796 173.852 174.600 0.081 0.000 1.092 62 S CA -0.418 57.830 58.200 0.081 0.000 0.980 62 S CB 1.805 65.019 63.200 0.024 0.000 1.048 62 S HN 0.965 nan 8.310 nan 0.000 0.483 63 A N 1.827 124.692 122.820 0.074 0.000 2.449 63 A HA 0.862 5.180 4.320 -0.004 0.000 0.302 63 A C -1.038 176.558 177.584 0.019 0.000 1.048 63 A CA -0.760 51.308 52.037 0.052 0.000 0.708 63 A CB 1.146 20.183 19.000 0.061 0.000 1.274 63 A HN 0.738 nan 8.150 nan 0.000 0.410 64 V N 0.163 120.082 119.914 0.009 0.000 2.823 64 V HA 0.823 4.941 4.120 -0.004 0.000 0.312 64 V C -0.502 175.555 176.094 -0.062 0.000 1.072 64 V CA -0.823 61.476 62.300 -0.001 0.000 0.937 64 V CB 1.505 33.357 31.823 0.048 0.000 1.013 64 V HN 0.735 nan 8.190 nan 0.000 0.430 65 V N 2.371 122.222 119.914 -0.105 0.000 2.638 65 V HA 0.866 4.984 4.120 -0.004 0.000 0.306 65 V C -0.128 175.938 176.094 -0.047 0.000 1.052 65 V CA -0.161 62.035 62.300 -0.173 0.000 0.885 65 V CB 1.823 33.370 31.823 -0.459 0.000 0.999 65 V HN 1.211 nan 8.190 nan 0.000 0.424 66 S N 3.363 118.999 115.700 -0.106 0.000 2.579 66 S HA 0.866 5.333 4.470 -0.004 0.000 0.272 66 S C -1.616 172.821 174.600 -0.271 0.000 1.141 66 S CA -0.767 57.408 58.200 -0.041 0.000 0.843 66 S CB 1.954 65.174 63.200 0.034 0.000 1.122 66 S HN 0.427 nan 8.310 nan 0.000 0.468 67 Y N 0.216 120.575 120.300 0.098 0.000 2.598 67 Y HA 0.519 5.067 4.550 -0.004 0.000 0.340 67 Y C -1.844 174.074 175.900 0.030 0.000 1.038 67 Y CA -2.119 56.007 58.100 0.043 0.000 1.100 67 Y CB 1.257 39.753 38.460 0.061 0.000 1.281 67 Y HN 0.421 nan 8.280 nan 0.000 0.488 68 P HA -0.204 nan 4.420 nan 0.000 0.216 68 P C 0.877 178.232 177.300 0.092 0.000 1.150 68 P CA 1.927 65.091 63.100 0.106 0.000 0.843 68 P CB 0.150 31.902 31.700 0.087 0.000 0.787 69 N N -0.926 117.837 118.700 0.104 0.000 2.573 69 N HA -0.060 4.678 4.740 -0.004 0.000 0.187 69 N C 1.325 176.878 175.510 0.072 0.000 1.107 69 N CA 1.588 54.680 53.050 0.070 0.000 0.918 69 N CB -1.070 37.445 38.487 0.047 0.000 0.966 69 N HN 0.272 nan 8.380 nan 0.000 0.448 70 G N -1.051 107.805 108.800 0.094 0.000 2.218 70 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.216 70 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.216 70 G C -0.531 174.428 174.900 0.098 0.000 0.994 70 G CA 0.060 45.208 45.100 0.079 0.000 0.637 70 G HN 0.482 nan 8.290 nan 0.000 0.505 71 D N 1.726 122.206 120.400 0.133 0.000 2.383 71 D HA 0.538 5.176 4.640 -0.004 0.000 0.252 71 D C 0.556 176.986 176.300 0.216 0.000 1.166 71 D CA 1.244 55.338 54.000 0.157 0.000 0.879 71 D CB 1.165 42.062 40.800 0.162 0.000 1.164 71 D HN 0.706 nan 8.370 nan 0.000 0.462 72 S N 1.093 116.902 115.700 0.182 0.000 2.556 72 S HA 0.844 5.312 4.470 -0.004 0.000 0.271 72 S C -1.075 173.630 174.600 0.175 0.000 1.135 72 S CA -1.004 57.299 58.200 0.173 0.000 0.858 72 S CB 1.934 65.195 63.200 0.102 0.000 1.114 72 S HN 0.414 nan 8.310 nan 0.000 0.468 73 A N 0.984 123.902 122.820 0.164 0.000 2.386 73 A HA 0.903 5.221 4.320 -0.004 0.000 0.311 73 A C -0.314 177.305 177.584 0.059 0.000 1.068 73 A CA -0.743 51.377 52.037 0.138 0.000 0.743 73 A CB 1.836 20.972 19.000 0.226 0.000 1.258 73 A HN 1.138 nan 8.150 nan 0.000 0.429 74 T N 0.418 115.009 114.554 0.062 0.000 2.893 74 T HA 0.622 4.969 4.350 -0.004 0.000 0.293 74 T C -1.670 173.067 174.700 0.062 0.000 1.027 74 T CA -0.407 61.720 62.100 0.045 0.000 0.988 74 T CB 1.230 70.121 68.868 0.038 0.000 1.043 74 T HN 1.585 nan 8.240 nan 0.000 0.461 75 V N 3.515 123.468 119.914 0.064 0.000 2.888 75 V HA 0.834 4.952 4.120 -0.004 0.000 0.309 75 V C -0.851 175.304 176.094 0.102 0.000 1.114 75 V CA -0.275 62.079 62.300 0.090 0.000 0.940 75 V CB 2.520 34.405 31.823 0.103 0.000 1.021 75 V HN 1.006 nan 8.190 nan 0.000 0.426 76 S N 4.451 120.224 115.700 0.121 0.000 2.568 76 S HA 0.793 5.261 4.470 -0.004 0.000 0.293 76 S C -1.968 172.772 174.600 0.233 0.000 1.089 76 S CA -0.381 57.902 58.200 0.138 0.000 0.945 76 S CB 1.757 65.007 63.200 0.083 0.000 1.077 76 S HN 0.802 nan 8.310 nan 0.000 0.485 77 Y N 1.629 121.974 120.300 0.075 0.000 2.396 77 Y HA 0.355 4.903 4.550 -0.004 0.000 0.332 77 Y C -1.472 174.479 175.900 0.084 0.000 1.034 77 Y CA -1.292 56.853 58.100 0.076 0.000 1.057 77 Y CB 0.969 39.482 38.460 0.088 0.000 1.220 77 Y HN 0.507 nan 8.280 nan 0.000 0.440 78 D N 4.953 125.092 120.400 -0.435 0.000 2.382 78 D HA 0.380 5.018 4.640 -0.004 0.000 0.259 78 D C -0.897 175.030 176.300 -0.622 0.000 1.224 78 D CA 0.863 54.624 54.000 -0.398 0.000 0.894 78 D CB 1.239 41.889 40.800 -0.251 0.000 1.127 78 D HN 0.372 nan 8.370 nan 0.000 0.487 79 V N 2.567 122.325 119.914 -0.260 0.000 2.950 79 V HA 0.167 4.285 4.120 -0.004 0.000 0.295 79 V C -1.819 174.316 176.094 0.070 0.000 1.297 79 V CA -0.892 61.319 62.300 -0.149 0.000 0.962 79 V CB 2.625 34.396 31.823 -0.087 0.000 1.081 79 V HN 0.325 nan 8.190 nan 0.000 0.432 80 D N 5.307 125.722 120.400 0.025 0.000 2.359 80 D HA 0.300 4.938 4.640 -0.004 0.000 0.230 80 D C 0.658 176.943 176.300 -0.025 0.000 1.118 80 D CA -0.317 53.712 54.000 0.048 0.000 0.844 80 D CB 1.735 42.515 40.800 -0.033 0.000 1.059 80 D HN 0.379 nan 8.370 nan 0.000 0.493 81 L N 3.394 124.605 121.223 -0.020 0.000 2.376 81 L HA -0.023 4.314 4.340 -0.004 0.000 0.219 81 L C 1.469 178.136 176.870 -0.339 0.000 1.133 81 L CA 0.920 55.661 54.840 -0.166 0.000 0.816 81 L CB -0.620 41.223 42.059 -0.360 0.000 0.933 81 L HN 0.390 nan 8.230 nan 0.000 0.449 82 D N -0.258 119.806 120.400 -0.560 0.000 2.182 82 D HA -0.158 4.479 4.640 -0.004 0.000 0.201 82 D C 1.599 177.344 176.300 -0.925 0.000 0.986 82 D CA 0.896 54.089 54.000 -1.346 0.000 0.847 82 D CB -0.046 40.181 40.800 -0.954 0.000 0.942 82 D HN 0.301 nan 8.370 nan 0.000 0.467 83 N N -0.490 117.961 118.700 -0.415 0.000 2.412 83 N HA -0.004 4.734 4.740 -0.004 0.000 0.184 83 N C 1.401 176.857 175.510 -0.090 0.000 1.101 83 N CA 0.150 53.079 53.050 -0.202 0.000 0.881 83 N CB 0.928 39.346 38.487 -0.115 0.000 0.969 83 N HN 0.140 nan 8.380 nan 0.000 0.459 84 V N -0.029 119.836 119.914 -0.082 0.000 2.840 84 V HA 0.234 4.352 4.120 -0.004 0.000 0.234 84 V C 0.905 177.054 176.094 0.091 0.000 1.159 84 V CA 0.290 62.603 62.300 0.022 0.000 1.194 84 V CB 0.310 32.155 31.823 0.038 0.000 0.971 84 V HN -0.026 nan 8.190 nan 0.000 0.494 85 L N 2.049 123.351 121.223 0.131 0.000 2.416 85 L HA 0.410 4.747 4.340 -0.004 0.000 0.262 85 L C -2.198 174.950 176.870 0.464 0.000 1.093 85 L CA -1.678 53.314 54.840 0.254 0.000 0.801 85 L CB 0.812 43.025 42.059 0.256 0.000 1.191 85 L HN 0.144 nan 8.230 nan 0.000 0.459 86 P HA 0.084 nan 4.420 nan 0.000 0.276 86 P C -0.076 177.371 177.300 0.244 0.000 1.252 86 P CA -0.359 62.947 63.100 0.344 0.000 0.802 86 P CB 0.846 32.665 31.700 0.198 0.000 1.035 87 E N 0.112 120.220 120.200 -0.154 0.000 2.097 87 E HA -0.163 4.184 4.350 -0.004 0.000 0.196 87 E C -0.118 176.227 176.600 -0.426 0.000 1.000 87 E CA 1.568 57.502 56.400 -0.777 0.000 0.804 87 E CB -0.027 29.271 29.700 -0.670 0.000 0.740 87 E HN 0.494 nan 8.360 nan 0.000 0.454 88 W N 0.220 121.436 121.300 -0.140 0.000 2.551 88 W HA 0.340 4.998 4.660 -0.004 0.000 0.330 88 W C -0.346 176.155 176.519 -0.030 0.000 1.063 88 W CA -0.637 56.649 57.345 -0.098 0.000 1.222 88 W CB 1.439 30.796 29.460 -0.171 0.000 1.349 88 W HN -0.236 nan 8.180 nan 0.000 0.536 89 V N 0.297 120.361 119.914 0.250 0.000 3.216 89 V HA 0.648 4.766 4.120 -0.004 0.000 0.302 89 V C -0.873 175.277 176.094 0.095 0.000 1.286 89 V CA -1.838 60.534 62.300 0.121 0.000 1.048 89 V CB 2.047 33.895 31.823 0.042 0.000 1.081 89 V HN 0.579 nan 8.190 nan 0.000 0.442 90 R N 0.815 121.322 120.500 0.011 0.000 2.604 90 R HA 0.829 5.166 4.340 -0.004 0.000 0.287 90 R C -0.744 175.423 176.300 -0.222 0.000 0.970 90 R CA -0.553 55.518 56.100 -0.049 0.000 0.946 90 R CB 2.173 32.446 30.300 -0.045 0.000 1.127 90 R HN 1.027 nan 8.270 nan 0.000 0.473 91 V N -1.019 118.745 119.914 -0.250 0.000 2.630 91 V HA 0.992 5.110 4.120 -0.004 0.000 0.305 91 V C 0.108 175.987 176.094 -0.357 0.000 1.046 91 V CA -0.413 61.614 62.300 -0.454 0.000 0.934 91 V CB 1.620 33.134 31.823 -0.515 0.000 1.003 91 V HN 0.913 nan 8.190 nan 0.000 0.451 92 G N 2.322 110.560 108.800 -0.935 0.000 2.600 92 G HA2 0.607 4.565 3.960 -0.004 0.000 0.293 92 G HA3 0.607 4.565 3.960 -0.004 0.000 0.293 92 G C -1.861 172.486 174.900 -0.923 0.000 1.408 92 G CA -1.061 43.523 45.100 -0.860 0.000 0.782 92 G HN 0.852 nan 8.290 nan 0.000 0.482 93 L N 0.445 121.251 121.223 -0.693 0.000 2.334 93 L HA 0.797 5.135 4.340 -0.004 0.000 0.273 93 L C 0.063 176.872 176.870 -0.101 0.000 1.013 93 L CA -0.858 53.670 54.840 -0.521 0.000 0.816 93 L CB 2.085 43.617 42.059 -0.879 0.000 1.278 93 L HN 0.558 nan 8.230 nan 0.000 0.431 94 S N 1.169 116.798 115.700 -0.119 0.000 2.546 94 S HA 0.923 5.391 4.470 -0.004 0.000 0.274 94 S C -1.356 173.131 174.600 -0.189 0.000 1.121 94 S CA -0.286 57.819 58.200 -0.158 0.000 0.887 94 S CB 1.989 64.994 63.200 -0.326 0.000 1.094 94 S HN 0.770 nan 8.310 nan 0.000 0.474 95 A N 1.871 124.595 122.820 -0.160 0.000 2.606 95 A HA 0.917 5.234 4.320 -0.004 0.000 0.293 95 A C -0.857 176.673 177.584 -0.090 0.000 1.082 95 A CA -0.490 51.478 52.037 -0.114 0.000 0.685 95 A CB 1.496 20.438 19.000 -0.098 0.000 1.284 95 A HN 1.556 nan 8.150 nan 0.000 0.408 96 S N -0.466 115.202 115.700 -0.054 0.000 2.579 96 S HA 0.881 5.349 4.470 -0.004 0.000 0.272 96 S C -0.384 174.207 174.600 -0.015 0.000 1.141 96 S CA 0.017 58.191 58.200 -0.043 0.000 0.843 96 S CB 1.409 64.579 63.200 -0.050 0.000 1.122 96 S HN 1.970 nan 8.310 nan 0.000 0.468 97 T N -1.500 113.042 114.554 -0.020 0.000 2.926 97 T HA 0.936 5.284 4.350 -0.004 0.000 0.289 97 T C 0.451 175.126 174.700 -0.041 0.000 1.054 97 T CA -0.204 61.888 62.100 -0.013 0.000 1.015 97 T CB 1.347 70.213 68.868 -0.004 0.000 1.167 97 T HN 1.235 nan 8.240 nan 0.000 0.526 98 G N -0.430 108.333 108.800 -0.062 0.000 3.366 98 G HA2 0.430 4.387 3.960 -0.004 0.000 0.179 98 G HA3 0.430 4.387 3.960 -0.004 0.000 0.179 98 G C 0.481 175.297 174.900 -0.139 0.000 1.143 98 G CA -0.592 44.447 45.100 -0.101 0.000 0.810 98 G HN 0.717 nan 8.290 nan 0.000 0.697 99 L N -0.504 120.588 121.223 -0.219 0.000 2.201 99 L HA 0.199 4.537 4.340 -0.004 0.000 0.212 99 L C 0.279 176.859 176.870 -0.483 0.000 1.105 99 L CA 0.953 55.590 54.840 -0.338 0.000 0.775 99 L CB -0.178 41.645 42.059 -0.393 0.000 0.913 99 L HN 0.290 nan 8.230 nan 0.000 0.440 100 Y N -0.099 120.095 120.300 -0.176 0.000 2.496 100 Y HA 0.397 4.944 4.550 -0.004 0.000 0.331 100 Y C 0.153 176.007 175.900 -0.078 0.000 1.140 100 Y CA -0.971 57.062 58.100 -0.113 0.000 1.166 100 Y CB 1.190 39.575 38.460 -0.125 0.000 1.249 100 Y HN -0.092 nan 8.280 nan 0.000 0.479 101 K N 0.495 120.998 120.400 0.171 0.000 2.509 101 K HA 0.771 5.089 4.320 -0.004 0.000 0.266 101 K C -1.699 174.963 176.600 0.103 0.000 0.987 101 K CA -0.949 55.394 56.287 0.093 0.000 0.868 101 K CB 3.330 35.860 32.500 0.050 0.000 1.421 101 K HN 0.777 nan 8.250 nan 0.000 0.444 102 E N -0.066 120.182 120.200 0.080 0.000 2.401 102 E HA 0.150 4.498 4.350 -0.004 0.000 0.280 102 E C -1.234 175.408 176.600 0.071 0.000 1.039 102 E CA -0.975 55.475 56.400 0.083 0.000 0.814 102 E CB 1.423 31.187 29.700 0.106 0.000 1.275 102 E HN 0.719 nan 8.360 nan 0.000 0.448 103 T N 0.450 115.050 114.554 0.077 0.000 2.930 103 T HA 0.244 4.592 4.350 -0.004 0.000 0.306 103 T C 0.012 174.770 174.700 0.097 0.000 1.045 103 T CA -0.550 61.595 62.100 0.075 0.000 1.134 103 T CB 0.181 69.099 68.868 0.082 0.000 0.961 103 T HN 0.446 nan 8.240 nan 0.000 0.545 104 N N 2.830 121.571 118.700 0.067 0.000 2.818 104 N HA 0.185 4.923 4.740 -0.004 0.000 0.301 104 N C -0.762 174.779 175.510 0.052 0.000 1.821 104 N CA -0.348 52.743 53.050 0.068 0.000 0.930 104 N CB 1.194 39.688 38.487 0.010 0.000 1.263 104 N HN 0.664 nan 8.380 nan 0.000 0.487 105 T N 1.274 115.896 114.554 0.114 0.000 2.780 105 T HA 0.344 4.692 4.350 -0.004 0.000 0.294 105 T C 0.650 175.440 174.700 0.149 0.000 0.949 105 T CA -0.210 61.945 62.100 0.092 0.000 1.074 105 T CB 1.264 70.198 68.868 0.111 0.000 0.910 105 T HN 0.062 nan 8.240 nan 0.000 0.501 106 I N 4.507 125.100 120.570 0.038 0.000 2.321 106 I HA 0.228 4.395 4.170 -0.004 0.000 0.291 106 I C 0.527 176.762 176.117 0.198 0.000 0.998 106 I CA -0.772 60.588 61.300 0.100 0.000 1.227 106 I CB 1.179 39.098 38.000 -0.136 0.000 1.368 106 I HN 0.558 nan 8.210 nan 0.000 0.466 107 L N 4.658 126.090 121.223 0.349 0.000 2.463 107 L HA 0.134 4.472 4.340 -0.004 0.000 0.219 107 L C 0.745 177.943 176.870 0.547 0.000 1.088 107 L CA 0.615 55.690 54.840 0.391 0.000 0.849 107 L CB -0.148 42.058 42.059 0.245 0.000 1.012 107 L HN 0.784 nan 8.230 nan 0.000 0.468 108 S N -2.822 113.248 115.700 0.618 0.000 2.567 108 S HA 0.554 5.021 4.470 -0.004 0.000 0.270 108 S C -2.034 173.032 174.600 0.776 0.000 1.152 108 S CA -0.781 57.767 58.200 0.581 0.000 0.835 108 S CB 1.634 65.025 63.200 0.320 0.000 1.115 108 S HN 0.091 nan 8.310 nan 0.000 0.459 109 W N 2.419 124.041 121.300 0.536 0.000 3.544 109 W HA 0.660 5.318 4.660 -0.003 0.000 0.326 109 W C -1.280 175.517 176.519 0.463 0.000 1.137 109 W CA -0.175 57.508 57.345 0.564 0.000 1.252 109 W CB 1.353 31.241 29.460 0.714 0.000 1.302 109 W HN 1.268 nan 8.180 nan 0.000 0.467 110 S N 4.266 120.059 115.700 0.154 0.000 2.634 110 S HA 0.920 5.388 4.470 -0.004 0.000 0.296 110 S C -1.509 172.848 174.600 -0.405 0.000 1.104 110 S CA -0.680 57.345 58.200 -0.293 0.000 0.920 110 S CB 2.910 66.038 63.200 -0.120 0.000 1.111 110 S HN 0.802 nan 8.310 nan 0.000 0.493 111 F N -0.085 119.309 119.950 -0.926 0.000 2.672 111 F HA 0.628 5.153 4.527 -0.003 0.000 0.311 111 F C -1.554 173.923 175.800 -0.537 0.000 1.113 111 F CA 0.039 57.574 58.000 -0.775 0.000 0.996 111 F CB 1.774 40.028 39.000 -1.245 0.000 1.286 111 F HN 0.788 nan 8.300 nan 0.000 0.441 112 T N 3.369 117.236 114.554 -1.145 0.000 2.952 112 T HA 0.553 4.901 4.350 -0.004 0.000 0.305 112 T C -1.581 172.590 174.700 -0.883 0.000 1.064 112 T CA -0.782 60.905 62.100 -0.688 0.000 1.008 112 T CB 1.690 70.383 68.868 -0.293 0.000 1.078 112 T HN 0.615 nan 8.240 nan 0.000 0.459 113 S N 2.436 117.857 115.700 -0.465 0.000 2.532 113 S HA 0.670 5.138 4.470 -0.004 0.000 0.299 113 S C -1.347 173.232 174.600 -0.035 0.000 1.105 113 S CA -0.803 57.311 58.200 -0.143 0.000 1.018 113 S CB 0.448 63.733 63.200 0.143 0.000 1.021 113 S HN 0.581 nan 8.310 nan 0.000 0.483 114 K N 3.831 124.235 120.400 0.007 0.000 2.378 114 K HA 0.533 4.851 4.320 -0.004 0.000 0.252 114 K C -1.360 175.247 176.600 0.013 0.000 0.931 114 K CA -0.682 55.603 56.287 -0.002 0.000 0.794 114 K CB 1.996 34.478 32.500 -0.031 0.000 1.181 114 K HN 0.501 nan 8.250 nan 0.000 0.425 115 L N 4.153 125.365 121.223 -0.019 0.000 2.318 115 L HA 0.358 4.696 4.340 -0.004 0.000 0.277 115 L C -0.624 176.224 176.870 -0.037 0.000 1.008 115 L CA -0.718 54.095 54.840 -0.045 0.000 0.846 115 L CB 1.060 43.036 42.059 -0.139 0.000 1.220 115 L HN 0.500 nan 8.230 nan 0.000 0.423 116 K N 2.530 122.918 120.400 -0.021 0.000 2.307 116 K HA 0.771 5.089 4.320 -0.004 0.000 0.263 116 K C -0.652 175.942 176.600 -0.010 0.000 0.973 116 K CA -0.524 55.752 56.287 -0.017 0.000 0.846 116 K CB 1.968 34.458 32.500 -0.017 0.000 1.100 116 K HN 0.526 nan 8.250 nan 0.000 0.438 123 T N 1.781 116.334 114.554 -0.002 0.000 2.767 123 T HA 0.498 4.846 4.350 -0.004 0.000 0.288 123 T C -0.505 174.199 174.700 0.005 0.000 0.963 123 T CA -0.629 61.468 62.100 -0.006 0.000 1.019 123 T CB 0.502 69.362 68.868 -0.012 0.000 0.923 123 T HN 0.165 nan 8.240 nan 0.000 0.468 124 N N 1.630 120.332 118.700 0.003 0.000 2.443 124 N HA 0.757 5.494 4.740 -0.004 0.000 0.295 124 N C -0.821 174.702 175.510 0.021 0.000 1.076 124 N CA -0.550 52.514 53.050 0.024 0.000 0.919 124 N CB 1.652 40.160 38.487 0.034 0.000 1.176 124 N HN 0.849 nan 8.380 nan 0.000 0.487 125 A N 0.884 123.731 122.820 0.045 0.000 2.574 125 A HA 0.715 5.033 4.320 -0.004 0.000 0.297 125 A C -1.859 175.775 177.584 0.084 0.000 1.062 125 A CA -0.530 51.530 52.037 0.040 0.000 0.686 125 A CB 1.150 20.154 19.000 0.006 0.000 1.285 125 A HN 0.526 nan 8.150 nan 0.000 0.403 126 L N 1.275 122.554 121.223 0.094 0.000 2.408 126 L HA 0.871 5.209 4.340 -0.004 0.000 0.268 126 L C -1.140 175.779 176.870 0.081 0.000 0.986 126 L CA -0.141 54.787 54.840 0.147 0.000 0.820 126 L CB 2.046 44.262 42.059 0.262 0.000 1.303 126 L HN 0.953 nan 8.230 nan 0.000 0.411 127 H N 4.090 123.118 119.070 -0.071 0.000 2.856 127 H HA 0.712 5.266 4.556 -0.003 0.000 0.355 127 H C -1.783 173.416 175.328 -0.215 0.000 1.079 127 H CA -0.660 55.251 56.048 -0.227 0.000 1.240 127 H CB 1.258 30.904 29.762 -0.193 0.000 1.701 127 H HN 0.529 nan 8.280 nan 0.000 0.527 128 F N 2.656 122.051 119.950 -0.924 0.000 2.613 128 F HA 0.793 5.317 4.527 -0.004 0.000 0.314 128 F C -1.880 173.289 175.800 -1.053 0.000 1.075 128 F CA -1.209 56.175 58.000 -1.026 0.000 0.945 128 F CB 0.938 39.259 39.000 -1.131 0.000 1.310 128 F HN 0.287 nan 8.300 nan 0.000 0.467 129 V N 1.644 121.159 119.914 -0.663 0.000 2.686 129 V HA 0.518 4.636 4.120 -0.004 0.000 0.306 129 V C -1.390 174.384 176.094 -0.534 0.000 1.065 129 V CA -0.837 61.194 62.300 -0.449 0.000 0.894 129 V CB 1.773 33.440 31.823 -0.260 0.000 1.004 129 V HN 0.703 nan 8.190 nan 0.000 0.424 130 F N 2.747 122.668 119.950 -0.049 0.000 2.449 130 F HA 0.556 5.081 4.527 -0.003 0.000 0.342 130 F C 1.106 176.769 175.800 -0.229 0.000 1.127 130 F CA -0.520 57.335 58.000 -0.242 0.000 0.975 130 F CB 1.767 40.454 39.000 -0.523 0.000 1.146 130 F HN 0.410 nan 8.300 nan 0.000 0.444 131 N N 1.573 120.235 118.700 -0.063 0.000 2.250 131 N HA 0.076 4.814 4.740 -0.004 0.000 0.190 131 N C -0.394 175.087 175.510 -0.048 0.000 1.116 131 N CA 0.253 53.298 53.050 -0.008 0.000 0.881 131 N CB 0.578 39.079 38.487 0.022 0.000 1.006 131 N HN 0.616 nan 8.380 nan 0.000 0.491 132 Q N -0.388 119.310 119.800 -0.171 0.000 2.305 132 Q HA 0.425 4.763 4.340 -0.004 0.000 0.271 132 Q C -1.540 174.309 176.000 -0.252 0.000 1.046 132 Q CA -0.288 55.463 55.803 -0.087 0.000 0.798 132 Q CB 1.840 30.578 28.738 -0.000 0.000 1.286 132 Q HN -0.026 nan 8.270 nan 0.000 0.435 133 F N 0.774 120.811 119.950 0.145 0.000 2.411 133 F HA 0.497 5.022 4.527 -0.003 0.000 0.352 133 F C 0.393 176.239 175.800 0.078 0.000 1.123 133 F CA -0.637 57.425 58.000 0.103 0.000 1.044 133 F CB 1.535 40.565 39.000 0.051 0.000 1.135 133 F HN 0.342 nan 8.300 nan 0.000 0.461 134 S N 2.633 118.452 115.700 0.198 0.000 2.614 134 S HA 0.147 4.614 4.470 -0.004 0.000 0.265 134 S C 1.317 175.992 174.600 0.123 0.000 1.303 134 S CA -0.977 57.301 58.200 0.131 0.000 1.000 134 S CB 1.308 64.565 63.200 0.095 0.000 0.935 134 S HN 0.591 nan 8.310 nan 0.000 0.551 135 K N 0.536 120.986 120.400 0.084 0.000 2.147 135 K HA -0.090 4.228 4.320 -0.004 0.000 0.205 135 K C 0.044 176.673 176.600 0.048 0.000 1.049 135 K CA 1.161 57.485 56.287 0.061 0.000 0.936 135 K CB -0.209 32.319 32.500 0.045 0.000 0.722 135 K HN 0.677 nan 8.250 nan 0.000 0.446 136 D N 1.246 121.673 120.400 0.046 0.000 2.485 136 D HA 0.032 4.670 4.640 -0.004 0.000 0.256 136 D C -0.839 175.485 176.300 0.040 0.000 1.141 136 D CA -0.215 53.804 54.000 0.031 0.000 0.942 136 D CB 0.416 41.226 40.800 0.016 0.000 1.003 136 D HN -0.202 nan 8.370 nan 0.000 0.507 137 Q N 2.873 122.707 119.800 0.056 0.000 2.472 137 Q HA 0.117 4.454 4.340 -0.004 0.000 0.227 137 Q C 0.790 176.807 176.000 0.028 0.000 1.156 137 Q CA 0.002 55.850 55.803 0.076 0.000 0.924 137 Q CB 1.100 29.904 28.738 0.111 0.000 1.354 137 Q HN 0.511 nan 8.270 nan 0.000 0.525 138 K N 0.692 121.084 120.400 -0.013 0.000 2.283 138 K HA -0.123 4.194 4.320 -0.004 0.000 0.202 138 K C 0.526 177.000 176.600 -0.211 0.000 1.048 138 K CA 1.128 57.350 56.287 -0.109 0.000 0.948 138 K CB 0.403 32.819 32.500 -0.140 0.000 0.742 138 K HN 0.420 nan 8.250 nan 0.000 0.458 139 D N 0.262 120.598 120.400 -0.106 0.000 2.395 139 D HA 0.033 4.670 4.640 -0.004 0.000 0.226 139 D C 0.011 176.258 176.300 -0.089 0.000 1.146 139 D CA 0.042 53.928 54.000 -0.190 0.000 0.830 139 D CB -0.134 40.609 40.800 -0.095 0.000 0.958 139 D HN 0.027 nan 8.370 nan 0.000 0.501 140 L N 0.538 121.771 121.223 0.017 0.000 2.385 140 L HA 0.439 4.777 4.340 -0.004 0.000 0.273 140 L C -0.205 176.717 176.870 0.086 0.000 0.990 140 L CA -1.050 53.820 54.840 0.050 0.000 0.821 140 L CB 2.588 44.656 42.059 0.016 0.000 1.279 140 L HN -0.185 nan 8.230 nan 0.000 0.412 141 I N 4.683 125.296 120.570 0.072 0.000 2.329 141 I HA 0.151 4.319 4.170 -0.004 0.000 0.295 141 I C -0.036 176.088 176.117 0.010 0.000 1.109 141 I CA -0.121 61.200 61.300 0.033 0.000 1.297 141 I CB 0.184 38.157 38.000 -0.044 0.000 1.433 141 I HN 0.326 nan 8.210 nan 0.000 0.509 142 L N 7.222 128.446 121.223 0.003 0.000 2.367 142 L HA 0.290 4.628 4.340 -0.004 0.000 0.275 142 L C 0.164 177.019 176.870 -0.026 0.000 1.129 142 L CA -0.064 54.764 54.840 -0.021 0.000 0.839 142 L CB 0.239 42.280 42.059 -0.029 0.000 1.133 142 L HN 0.592 nan 8.230 nan 0.000 0.453 143 Q N 1.597 121.375 119.800 -0.036 0.000 2.377 143 Q HA 0.510 4.847 4.340 -0.004 0.000 0.271 143 Q C 0.577 176.544 176.000 -0.055 0.000 1.077 143 Q CA -0.074 55.704 55.803 -0.042 0.000 0.820 143 Q CB 2.440 31.154 28.738 -0.040 0.000 1.347 143 Q HN 0.831 nan 8.270 nan 0.000 0.444 144 G N 2.555 111.323 108.800 -0.054 0.000 2.622 144 G HA2 -0.354 3.604 3.960 -0.004 0.000 0.307 144 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.307 144 G C 0.120 174.990 174.900 -0.051 0.000 1.226 144 G CA 0.623 45.689 45.100 -0.056 0.000 0.997 144 G HN 0.754 nan 8.290 nan 0.000 0.551 145 D N 1.997 122.363 120.400 -0.056 0.000 2.340 145 D HA 0.442 5.079 4.640 -0.004 0.000 0.220 145 D C 1.354 177.621 176.300 -0.055 0.000 1.039 145 D CA 0.915 54.885 54.000 -0.050 0.000 0.866 145 D CB -0.145 40.627 40.800 -0.046 0.000 0.913 145 D HN 0.813 nan 8.370 nan 0.000 0.523 146 A N 0.559 123.338 122.820 -0.068 0.000 2.401 146 A HA 0.414 4.731 4.320 -0.004 0.000 0.259 146 A C 0.460 178.007 177.584 -0.062 0.000 1.103 146 A CA 0.031 52.019 52.037 -0.082 0.000 0.789 146 A CB 0.101 19.036 19.000 -0.109 0.000 1.035 146 A HN 0.125 nan 8.150 nan 0.000 0.491 147 T N 1.600 116.123 114.554 -0.052 0.000 2.702 147 T HA -0.125 4.223 4.350 -0.004 0.000 0.487 147 T C 0.308 174.957 174.700 -0.085 0.000 0.797 147 T CA 0.875 62.945 62.100 -0.050 0.000 2.578 147 T CB -2.243 66.602 68.868 -0.037 0.000 1.695 147 T HN 2.301 nan 8.240 nan 0.000 0.564 148 T N 1.456 115.972 114.554 -0.064 0.000 2.720 148 T HA 0.315 4.663 4.350 -0.004 0.000 0.255 148 T C 1.156 175.881 174.700 0.042 0.000 1.021 148 T CA 0.443 62.548 62.100 0.010 0.000 1.145 148 T CB 0.711 69.628 68.868 0.081 0.000 1.036 148 T HN 1.090 nan 8.240 nan 0.000 0.479 149 G N 2.692 111.543 108.800 0.086 0.000 2.828 149 G HA2 0.648 4.606 3.960 -0.004 0.000 0.244 149 G HA3 0.648 4.606 3.960 -0.004 0.000 0.244 149 G C 0.317 175.272 174.900 0.093 0.000 1.365 149 G CA -0.391 44.759 45.100 0.084 0.000 1.041 149 G HN 1.341 nan 8.290 nan 0.000 0.560 150 T N -0.696 113.907 114.554 0.082 0.000 2.882 150 T HA -0.053 4.295 4.350 -0.004 0.000 0.330 150 T C 0.427 175.171 174.700 0.073 0.000 1.075 150 T CA 0.712 62.861 62.100 0.082 0.000 1.129 150 T CB 0.361 69.268 68.868 0.065 0.000 1.071 150 T HN 0.487 nan 8.240 nan 0.000 0.531 151 D N 0.870 121.317 120.400 0.078 0.000 2.403 151 D HA 0.157 4.795 4.640 -0.004 0.000 0.260 151 D C 1.568 177.936 176.300 0.114 0.000 1.243 151 D CA 0.705 54.756 54.000 0.085 0.000 0.918 151 D CB -1.018 39.830 40.800 0.079 0.000 0.939 151 D HN 1.121 nan 8.370 nan 0.000 0.507 152 G N 0.555 109.436 108.800 0.135 0.000 2.143 152 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.249 152 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.249 152 G C 0.121 175.210 174.900 0.314 0.000 0.981 152 G CA -0.344 44.867 45.100 0.185 0.000 0.665 152 G HN 0.318 nan 8.290 nan 0.000 0.528 153 N N -0.641 118.210 118.700 0.252 0.000 2.432 153 N HA 0.709 5.447 4.740 -0.004 0.000 0.292 153 N C -0.496 175.023 175.510 0.015 0.000 1.193 153 N CA -0.708 52.483 53.050 0.235 0.000 0.878 153 N CB 1.762 40.327 38.487 0.131 0.000 1.252 153 N HN 0.396 nan 8.380 nan 0.000 0.520 154 L N 0.618 121.617 121.223 -0.373 0.000 2.272 154 L HA 0.426 4.764 4.340 -0.004 0.000 0.289 154 L C -0.541 176.154 176.870 -0.291 0.000 1.032 154 L CA -0.111 54.374 54.840 -0.592 0.000 0.810 154 L CB 0.710 41.961 42.059 -1.348 0.000 1.205 154 L HN 0.282 nan 8.230 nan 0.000 0.422 155 E N 5.931 126.025 120.200 -0.177 0.000 2.073 155 E HA 0.198 4.546 4.350 -0.004 0.000 0.269 155 E C 0.718 177.248 176.600 -0.116 0.000 0.917 155 E CA -0.137 56.202 56.400 -0.100 0.000 0.757 155 E CB 1.583 31.253 29.700 -0.050 0.000 1.111 155 E HN 0.810 nan 8.360 nan 0.000 0.410 156 L N 1.384 122.533 121.223 -0.125 0.000 2.141 156 L HA -0.088 4.249 4.340 -0.004 0.000 0.209 156 L C 1.275 178.091 176.870 -0.089 0.000 1.094 156 L CA 1.147 55.909 54.840 -0.130 0.000 0.763 156 L CB -0.179 41.787 42.059 -0.156 0.000 0.908 156 L HN 0.378 nan 8.230 nan 0.000 0.437 157 T N -3.097 111.420 114.554 -0.061 0.000 2.924 157 T HA 0.423 4.770 4.350 -0.004 0.000 0.291 157 T C 0.017 174.700 174.700 -0.029 0.000 1.045 157 T CA -1.082 60.992 62.100 -0.044 0.000 1.015 157 T CB 1.767 70.616 68.868 -0.032 0.000 1.103 157 T HN -0.146 nan 8.240 nan 0.000 0.496 158 R N 1.437 121.921 120.500 -0.026 0.000 2.502 158 R HA 0.316 4.654 4.340 -0.004 0.000 0.292 158 R C 0.337 176.633 176.300 -0.006 0.000 0.998 158 R CA 0.009 56.099 56.100 -0.018 0.000 1.056 158 R CB -0.261 30.029 30.300 -0.018 0.000 0.939 158 R HN 0.711 nan 8.270 nan 0.000 0.411 159 V N -0.712 119.201 119.914 -0.002 0.000 3.166 159 V HA 0.658 4.776 4.120 -0.004 0.000 0.317 159 V C 0.350 176.447 176.094 0.006 0.000 1.136 159 V CA -1.116 61.189 62.300 0.007 0.000 1.035 159 V CB 1.941 33.773 31.823 0.015 0.000 1.110 159 V HN 0.760 nan 8.190 nan 0.000 0.450 160 S N -0.167 115.539 115.700 0.010 0.000 2.632 160 S HA 0.301 4.769 4.470 -0.004 0.000 0.271 160 S C 1.235 175.843 174.600 0.013 0.000 1.260 160 S CA 0.326 58.531 58.200 0.009 0.000 1.010 160 S CB 1.213 64.418 63.200 0.010 0.000 0.965 160 S HN 1.353 nan 8.310 nan 0.000 0.534 161 S N 1.358 117.065 115.700 0.012 0.000 2.465 161 S HA -0.139 4.329 4.470 -0.004 0.000 0.241 161 S C 0.747 175.359 174.600 0.019 0.000 1.000 161 S CA 1.535 59.745 58.200 0.016 0.000 0.964 161 S CB -1.027 62.182 63.200 0.014 0.000 0.763 161 S HN 0.824 nan 8.310 nan 0.000 0.512 162 N N -0.128 118.583 118.700 0.017 0.000 2.273 162 N HA 0.398 5.136 4.740 -0.004 0.000 0.231 162 N C 0.883 176.406 175.510 0.021 0.000 1.134 162 N CA 0.354 53.416 53.050 0.018 0.000 0.856 162 N CB 0.868 39.364 38.487 0.015 0.000 1.068 162 N HN 0.355 nan 8.380 nan 0.000 0.510 163 G N -0.073 108.741 108.800 0.023 0.000 2.213 163 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.236 163 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.236 163 G C 0.191 175.108 174.900 0.028 0.000 0.991 163 G CA -0.044 45.072 45.100 0.028 0.000 0.629 163 G HN 0.350 nan 8.290 nan 0.000 0.517 164 S N 3.374 119.087 115.700 0.023 0.000 2.448 164 S HA 0.575 5.042 4.470 -0.004 0.000 0.279 164 S C -1.621 172.992 174.600 0.021 0.000 1.195 164 S CA -0.903 57.310 58.200 0.022 0.000 1.051 164 S CB 1.237 64.448 63.200 0.017 0.000 0.948 164 S HN 0.366 nan 8.310 nan 0.000 0.493 165 P HA 0.229 nan 4.420 nan 0.000 0.274 165 P C -1.122 176.188 177.300 0.017 0.000 1.237 165 P CA -0.508 62.607 63.100 0.024 0.000 0.793 165 P CB 0.565 32.287 31.700 0.037 0.000 0.977 166 Q N 0.125 119.929 119.800 0.008 0.000 2.342 166 Q HA 0.530 4.867 4.340 -0.004 0.000 0.267 166 Q C 0.530 176.525 176.000 -0.009 0.000 1.038 166 Q CA -0.653 55.149 55.803 -0.003 0.000 0.832 166 Q CB 2.017 30.749 28.738 -0.010 0.000 1.323 166 Q HN 0.570 nan 8.270 nan 0.000 0.448 167 G N 0.135 108.924 108.800 -0.020 0.000 2.621 167 G HA2 0.209 4.167 3.960 -0.004 0.000 0.271 167 G HA3 0.209 4.167 3.960 -0.004 0.000 0.271 167 G C 0.143 175.017 174.900 -0.042 0.000 1.236 167 G CA -0.078 45.000 45.100 -0.036 0.000 0.958 167 G HN 0.644 nan 8.290 nan 0.000 0.512 168 S N -1.811 113.856 115.700 -0.055 0.000 3.410 168 S HA -0.171 4.297 4.470 -0.004 0.000 0.369 168 S C 0.399 174.973 174.600 -0.045 0.000 0.961 168 S CA 0.915 59.083 58.200 -0.053 0.000 1.248 168 S CB -1.210 61.957 63.200 -0.055 0.000 0.914 168 S HN 1.263 nan 8.310 nan 0.000 0.497 169 S N 0.387 116.062 115.700 -0.042 0.000 2.536 169 S HA 0.842 5.310 4.470 -0.004 0.000 0.298 169 S C -0.809 173.761 174.600 -0.050 0.000 1.083 169 S CA -0.078 58.097 58.200 -0.042 0.000 0.995 169 S CB 2.137 65.317 63.200 -0.033 0.000 1.058 169 S HN 0.968 nan 8.310 nan 0.000 0.488 170 V N 3.083 122.962 119.914 -0.059 0.000 2.817 170 V HA 0.868 4.986 4.120 -0.004 0.000 0.303 170 V C -0.269 175.775 176.094 -0.083 0.000 1.151 170 V CA 0.383 62.637 62.300 -0.077 0.000 0.929 170 V CB 1.559 33.331 31.823 -0.084 0.000 1.030 170 V HN 1.188 nan 8.190 nan 0.000 0.427 171 G N 5.692 114.433 108.800 -0.099 0.000 2.733 171 G HA2 0.796 4.754 3.960 -0.004 0.000 0.297 171 G HA3 0.796 4.754 3.960 -0.004 0.000 0.297 171 G C -1.655 173.175 174.900 -0.116 0.000 1.422 171 G CA -0.835 44.206 45.100 -0.098 0.000 0.942 171 G HN 0.769 nan 8.290 nan 0.000 0.510 172 R N -0.289 120.154 120.500 -0.095 0.000 2.774 172 R HA 0.788 5.126 4.340 -0.004 0.000 0.272 172 R C -1.047 175.219 176.300 -0.057 0.000 1.000 172 R CA -0.988 55.074 56.100 -0.064 0.000 0.906 172 R CB 2.654 32.948 30.300 -0.010 0.000 1.227 172 R HN 0.779 nan 8.270 nan 0.000 0.468 173 A N 2.857 125.630 122.820 -0.079 0.000 2.335 173 A HA 0.579 4.897 4.320 -0.004 0.000 0.304 173 A C -0.985 176.590 177.584 -0.014 0.000 1.118 173 A CA -0.675 51.323 52.037 -0.066 0.000 0.757 173 A CB 0.935 19.849 19.000 -0.142 0.000 1.188 173 A HN 0.379 nan 8.150 nan 0.000 0.460 174 L N 2.269 123.528 121.223 0.061 0.000 2.334 174 L HA 0.475 4.813 4.340 -0.004 0.000 0.276 174 L C -0.258 176.727 176.870 0.192 0.000 1.014 174 L CA -0.432 54.456 54.840 0.081 0.000 0.815 174 L CB 1.428 43.491 42.059 0.007 0.000 1.268 174 L HN 0.812 nan 8.230 nan 0.000 0.428 175 F N 1.210 121.221 119.950 0.101 0.000 2.518 175 F HA -0.005 4.520 4.527 -0.004 0.000 0.359 175 F C 1.075 176.863 175.800 -0.020 0.000 1.118 175 F CA 0.210 58.159 58.000 -0.085 0.000 1.287 175 F CB 0.500 39.232 39.000 -0.447 0.000 1.132 175 F HN 0.392 nan 8.300 nan 0.000 0.587 176 Y N 4.051 123.807 120.300 -0.905 0.000 2.181 176 Y HA 0.071 4.619 4.550 -0.004 0.000 0.288 176 Y C 1.222 176.885 175.900 -0.395 0.000 1.146 176 Y CA 1.257 59.015 58.100 -0.570 0.000 1.164 176 Y CB -0.458 37.660 38.460 -0.570 0.000 0.982 176 Y HN 0.580 nan 8.280 nan 0.000 0.515 177 A N 1.632 124.265 122.820 -0.312 0.000 2.401 177 A HA 0.342 4.660 4.320 -0.004 0.000 0.259 177 A C -2.409 175.284 177.584 0.182 0.000 1.103 177 A CA -1.496 50.581 52.037 0.067 0.000 0.789 177 A CB -0.506 18.675 19.000 0.302 0.000 1.035 177 A HN 0.161 nan 8.150 nan 0.000 0.491 178 P HA 0.279 nan 4.420 nan 0.000 0.269 178 P C -0.717 176.885 177.300 0.503 0.000 1.215 178 P CA -0.042 63.223 63.100 0.275 0.000 0.780 178 P CB 0.651 32.462 31.700 0.186 0.000 0.898 179 V N 2.359 122.532 119.914 0.433 0.000 2.604 179 V HA 0.204 4.322 4.120 -0.004 0.000 0.305 179 V C 0.115 176.186 176.094 -0.037 0.000 1.043 179 V CA -0.566 61.901 62.300 0.278 0.000 0.888 179 V CB 1.275 33.230 31.823 0.220 0.000 0.995 179 V HN 0.591 nan 8.190 nan 0.000 0.429 180 H N 3.728 122.419 119.070 -0.632 0.000 2.908 180 H HA 0.265 4.818 4.556 -0.004 0.000 0.269 180 H C 0.684 175.723 175.328 -0.481 0.000 1.303 180 H CA -0.505 54.817 56.048 -1.211 0.000 1.341 180 H CB 0.930 29.823 29.762 -1.449 0.000 1.519 180 H HN 0.637 nan 8.280 nan 0.000 0.505 181 I N 6.070 126.547 120.570 -0.154 0.000 2.852 181 I HA 0.000 4.168 4.170 -0.004 0.000 0.264 181 I C 0.028 176.255 176.117 0.183 0.000 1.179 181 I CA 0.394 61.727 61.300 0.055 0.000 1.480 181 I CB 0.099 38.154 38.000 0.091 0.000 1.111 181 I HN 0.562 nan 8.210 nan 0.000 0.441 182 W N -0.315 120.945 121.300 -0.066 0.000 3.018 182 W HA 0.655 5.312 4.660 -0.004 0.000 0.352 182 W C -1.211 175.190 176.519 -0.196 0.000 1.230 182 W CA -0.667 56.634 57.345 -0.074 0.000 1.162 182 W CB 0.913 30.396 29.460 0.038 0.000 1.483 182 W HN -0.245 nan 8.180 nan 0.000 0.584 183 E N 0.665 120.847 120.200 -0.031 0.000 2.451 183 E HA 0.120 4.468 4.350 -0.004 0.000 0.295 183 E C 0.609 177.322 176.600 0.187 0.000 0.966 183 E CA 0.258 56.499 56.400 -0.265 0.000 0.808 183 E CB 2.274 31.683 29.700 -0.486 0.000 1.242 183 E HN 0.501 nan 8.360 nan 0.000 0.412 184 S N 1.636 117.479 115.700 0.239 0.000 2.420 184 S HA -0.198 4.270 4.470 -0.004 0.000 0.237 184 S C 1.523 176.240 174.600 0.195 0.000 1.023 184 S CA 1.804 60.228 58.200 0.374 0.000 0.991 184 S CB -0.181 63.215 63.200 0.327 0.000 0.792 184 S HN 0.415 nan 8.310 nan 0.000 0.488 185 S N 1.010 116.777 115.700 0.113 0.000 2.556 185 S HA 0.574 5.041 4.470 -0.004 0.000 0.216 185 S C 0.604 175.233 174.600 0.048 0.000 0.970 185 S CA -0.106 58.136 58.200 0.070 0.000 0.912 185 S CB -0.354 62.876 63.200 0.050 0.000 0.790 185 S HN 0.741 nan 8.310 nan 0.000 0.504 186 A N 1.561 124.414 122.820 0.055 0.000 2.454 186 A HA 0.534 4.852 4.320 -0.004 0.000 0.260 186 A C 1.257 178.869 177.584 0.047 0.000 1.106 186 A CA -0.035 52.022 52.037 0.034 0.000 0.780 186 A CB 0.469 19.485 19.000 0.027 0.000 1.044 186 A HN 1.029 nan 8.150 nan 0.000 0.498 187 V N 2.736 122.663 119.914 0.023 0.000 2.788 187 V HA 0.171 4.289 4.120 -0.004 0.000 0.251 187 V C 0.329 176.427 176.094 0.007 0.000 1.068 187 V CA 1.299 63.608 62.300 0.015 0.000 1.090 187 V CB -0.350 31.475 31.823 0.003 0.000 0.710 187 V HN 0.527 nan 8.190 nan 0.000 0.467 188 V N 1.151 121.070 119.914 0.007 0.000 2.577 188 V HA 0.858 4.976 4.120 -0.004 0.000 0.303 188 V C -0.112 176.002 176.094 0.034 0.000 1.042 188 V CA -0.034 62.266 62.300 0.000 0.000 0.872 188 V CB 1.133 32.940 31.823 -0.027 0.000 0.998 188 V HN 0.451 nan 8.190 nan 0.000 0.423 189 A N 3.451 126.320 122.820 0.081 0.000 2.842 189 A HA 0.782 5.099 4.320 -0.004 0.000 0.339 189 A C 0.098 177.829 177.584 0.246 0.000 1.177 189 A CA -0.258 51.880 52.037 0.168 0.000 0.797 189 A CB 0.593 19.750 19.000 0.261 0.000 1.094 189 A HN 0.963 nan 8.150 nan 0.000 0.474 190 S N 0.620 116.418 115.700 0.163 0.000 2.648 190 S HA 0.964 5.432 4.470 -0.004 0.000 0.305 190 S C -0.484 174.269 174.600 0.255 0.000 1.094 190 S CA -0.701 57.583 58.200 0.140 0.000 0.983 190 S CB 1.555 64.720 63.200 -0.059 0.000 1.101 190 S HN 1.424 nan 8.310 nan 0.000 0.514 191 F N -1.296 118.706 119.950 0.087 0.000 2.654 191 F HA 0.833 5.357 4.527 -0.004 0.000 0.308 191 F C -1.874 173.882 175.800 -0.073 0.000 1.108 191 F CA -1.034 56.920 58.000 -0.077 0.000 0.957 191 F CB 0.876 39.881 39.000 0.009 0.000 1.309 191 F HN 0.661 nan 8.300 nan 0.000 0.446 192 D N 0.921 121.283 120.400 -0.064 0.000 2.552 192 D HA 0.815 5.453 4.640 -0.004 0.000 0.239 192 D C -1.471 174.784 176.300 -0.075 0.000 1.139 192 D CA -0.926 53.046 54.000 -0.046 0.000 0.914 192 D CB 1.945 42.689 40.800 -0.094 0.000 1.461 192 D HN 0.977 nan 8.370 nan 0.000 0.462 193 A N -0.182 122.624 122.820 -0.023 0.000 2.549 193 A HA 0.818 5.136 4.320 -0.004 0.000 0.297 193 A C -0.934 176.663 177.584 0.022 0.000 1.061 193 A CA -0.572 51.452 52.037 -0.022 0.000 0.690 193 A CB 1.934 20.687 19.000 -0.411 0.000 1.287 193 A HN 0.883 nan 8.150 nan 0.000 0.402 194 T N 0.042 114.689 114.554 0.155 0.000 2.916 194 T HA 0.810 5.157 4.350 -0.004 0.000 0.305 194 T C -1.037 173.892 174.700 0.381 0.000 1.119 194 T CA -0.489 61.657 62.100 0.078 0.000 1.008 194 T CB 0.881 69.696 68.868 -0.088 0.000 1.129 194 T HN 1.671 nan 8.240 nan 0.000 0.480 195 F N 0.266 120.307 119.950 0.151 0.000 2.601 195 F HA 0.802 5.327 4.527 -0.004 0.000 0.309 195 F C -0.438 175.481 175.800 0.197 0.000 1.089 195 F CA -0.929 57.234 58.000 0.271 0.000 0.940 195 F CB 1.453 40.595 39.000 0.235 0.000 1.273 195 F HN 0.751 nan 8.300 nan 0.000 0.450 196 T N 0.472 115.270 114.554 0.406 0.000 2.918 196 T HA 0.865 5.212 4.350 -0.004 0.000 0.286 196 T C -1.043 173.901 174.700 0.407 0.000 1.026 196 T CA -0.641 61.577 62.100 0.196 0.000 1.031 196 T CB 1.946 70.857 68.868 0.072 0.000 1.046 196 T HN 1.112 nan 8.240 nan 0.000 0.479 197 F N -0.255 119.825 119.950 0.217 0.000 2.654 197 F HA 0.763 5.287 4.527 -0.004 0.000 0.308 197 F C -2.130 173.801 175.800 0.217 0.000 1.108 197 F CA -1.732 56.420 58.000 0.254 0.000 0.957 197 F CB 1.546 40.764 39.000 0.363 0.000 1.309 197 F HN 0.710 nan 8.300 nan 0.000 0.446 198 L N 3.755 125.196 121.223 0.363 0.000 2.377 198 L HA 0.610 4.948 4.340 -0.004 0.000 0.270 198 L C -1.498 175.583 176.870 0.352 0.000 0.991 198 L CA -0.549 54.459 54.840 0.281 0.000 0.851 198 L CB 1.262 43.421 42.059 0.166 0.000 1.218 198 L HN 0.715 nan 8.230 nan 0.000 0.420 199 I N 5.042 125.875 120.570 0.438 0.000 2.312 199 I HA 0.373 4.541 4.170 -0.004 0.000 0.290 199 I C -0.314 175.923 176.117 0.199 0.000 1.008 199 I CA -0.301 61.197 61.300 0.329 0.000 1.226 199 I CB 1.439 39.681 38.000 0.403 0.000 1.371 199 I HN 0.476 nan 8.210 nan 0.000 0.468 200 K N 4.320 124.801 120.400 0.135 0.000 2.422 200 K HA 0.705 5.023 4.320 -0.004 0.000 0.251 200 K C -1.215 175.424 176.600 0.064 0.000 0.933 200 K CA -0.452 55.883 56.287 0.081 0.000 0.798 200 K CB 2.055 34.596 32.500 0.068 0.000 1.238 200 K HN 0.514 nan 8.250 nan 0.000 0.428 201 S N 1.106 116.829 115.700 0.039 0.000 2.537 201 S HA 0.365 4.832 4.470 -0.004 0.000 0.270 201 S C -0.709 173.903 174.600 0.019 0.000 1.142 201 S CA -0.584 57.639 58.200 0.037 0.000 0.870 201 S CB 1.764 64.988 63.200 0.040 0.000 1.112 201 S HN 0.553 nan 8.310 nan 0.000 0.466 202 S N 1.908 117.625 115.700 0.030 0.000 2.559 202 S HA 0.261 4.729 4.470 -0.004 0.000 0.226 202 S C -0.130 174.493 174.600 0.039 0.000 1.000 202 S CA -0.304 57.910 58.200 0.023 0.000 0.948 202 S CB 0.031 63.245 63.200 0.024 0.000 0.870 202 S HN 0.731 nan 8.310 nan 0.000 0.497 203 D N 1.293 121.731 120.400 0.064 0.000 2.363 203 D HA 0.208 4.846 4.640 -0.004 0.000 0.240 203 D C 1.107 177.459 176.300 0.087 0.000 1.236 203 D CA 0.258 54.330 54.000 0.120 0.000 0.927 203 D CB 0.588 41.508 40.800 0.200 0.000 1.150 203 D HN -0.065 nan 8.370 nan 0.000 0.458 204 S N -0.808 114.984 115.700 0.153 0.000 2.387 204 S HA -0.090 4.378 4.470 -0.004 0.000 0.226 204 S C 0.697 175.279 174.600 -0.030 0.000 1.026 204 S CA 0.756 59.008 58.200 0.088 0.000 0.972 204 S CB -0.099 63.223 63.200 0.204 0.000 0.814 204 S HN 0.427 nan 8.310 nan 0.000 0.477 205 H N 0.902 119.746 119.070 -0.376 0.000 2.616 205 H HA 0.348 4.902 4.556 -0.004 0.000 0.353 205 H C -2.799 172.450 175.328 -0.131 0.000 1.170 205 H CA -2.106 53.759 56.048 -0.305 0.000 1.212 205 H CB 1.604 31.094 29.762 -0.455 0.000 1.653 205 H HN 0.027 nan 8.280 nan 0.000 0.537 206 P HA 0.275 nan 4.420 nan 0.000 0.271 206 P C -1.426 176.075 177.300 0.336 0.000 1.216 206 P CA -0.203 62.985 63.100 0.147 0.000 0.776 206 P CB 1.114 32.839 31.700 0.041 0.000 0.881 207 A N 2.000 124.956 122.820 0.227 0.000 2.594 207 A HA 0.407 4.724 4.320 -0.004 0.000 0.296 207 A C -0.140 177.511 177.584 0.112 0.000 1.061 207 A CA -0.453 51.698 52.037 0.190 0.000 0.689 207 A CB 0.878 19.891 19.000 0.021 0.000 1.280 207 A HN 0.458 nan 8.150 nan 0.000 0.406 208 D N 0.067 120.522 120.400 0.091 0.000 2.454 208 D HA 0.408 5.046 4.640 -0.004 0.000 0.214 208 D C 0.745 177.129 176.300 0.140 0.000 1.088 208 D CA 1.498 55.573 54.000 0.126 0.000 0.855 208 D CB 1.325 42.166 40.800 0.067 0.000 1.025 208 D HN 1.372 nan 8.370 nan 0.000 0.502 209 G N 0.694 109.560 108.800 0.109 0.000 2.347 209 G HA2 0.102 4.060 3.960 -0.004 0.000 0.477 209 G HA3 0.102 4.060 3.960 -0.004 0.000 0.477 209 G C -1.596 173.313 174.900 0.015 0.000 1.349 209 G CA -0.923 44.234 45.100 0.094 0.000 1.000 209 G HN 0.030 nan 8.290 nan 0.000 0.605 210 I N 0.292 120.842 120.570 -0.034 0.000 2.608 210 I HA 0.736 4.904 4.170 -0.004 0.000 0.295 210 I C 0.388 176.449 176.117 -0.094 0.000 1.049 210 I CA -1.010 60.219 61.300 -0.118 0.000 1.063 210 I CB 2.191 40.075 38.000 -0.194 0.000 1.248 210 I HN 1.063 nan 8.210 nan 0.000 0.424 211 A N 4.612 127.363 122.820 -0.115 0.000 2.386 211 A HA 0.697 5.015 4.320 -0.004 0.000 0.311 211 A C -1.270 176.304 177.584 -0.017 0.000 1.068 211 A CA -0.432 51.602 52.037 -0.004 0.000 0.743 211 A CB 1.297 20.297 19.000 -0.000 0.000 1.258 211 A HN 0.594 nan 8.150 nan 0.000 0.429 212 F N 3.176 123.144 119.950 0.030 0.000 2.396 212 F HA 0.693 5.218 4.527 -0.004 0.000 0.343 212 F C -0.652 175.277 175.800 0.215 0.000 1.104 212 F CA -0.786 57.246 58.000 0.054 0.000 1.161 212 F CB 0.550 39.712 39.000 0.269 0.000 1.146 212 F HN 0.592 nan 8.300 nan 0.000 0.522 213 F N 5.023 124.363 119.950 -1.017 0.000 2.643 213 F HA 0.820 5.345 4.527 -0.003 0.000 0.314 213 F C -2.037 173.272 175.800 -0.818 0.000 1.096 213 F CA -1.763 55.798 58.000 -0.733 0.000 0.953 213 F CB 1.187 39.937 39.000 -0.417 0.000 1.345 213 F HN 0.291 nan 8.300 nan 0.000 0.468 214 I N 2.283 122.651 120.570 -0.338 0.000 2.569 214 I HA 0.587 4.755 4.170 -0.004 0.000 0.290 214 I C -0.877 175.243 176.117 0.004 0.000 1.088 214 I CA -0.565 60.551 61.300 -0.305 0.000 1.047 214 I CB 2.329 40.182 38.000 -0.244 0.000 1.237 214 I HN 0.911 nan 8.210 nan 0.000 0.421 215 S N 3.996 119.706 115.700 0.017 0.000 2.661 215 S HA 0.535 5.003 4.470 -0.004 0.000 0.285 215 S C -0.769 173.871 174.600 0.066 0.000 1.138 215 S CA -1.113 57.150 58.200 0.105 0.000 0.855 215 S CB 1.587 64.919 63.200 0.220 0.000 1.136 215 S HN 0.648 nan 8.310 nan 0.000 0.484 216 N N 0.445 119.187 118.700 0.070 0.000 2.305 216 N HA 0.018 4.756 4.740 -0.004 0.000 0.232 216 N C 1.051 176.589 175.510 0.047 0.000 1.274 216 N CA -0.294 52.796 53.050 0.066 0.000 0.870 216 N CB 0.253 38.773 38.487 0.055 0.000 1.105 216 N HN 0.694 nan 8.380 nan 0.000 0.436 217 I N -0.155 120.440 120.570 0.042 0.000 2.264 217 I HA -0.287 3.881 4.170 -0.004 0.000 0.248 217 I C 1.105 177.206 176.117 -0.027 0.000 1.111 217 I CA 1.586 62.891 61.300 0.009 0.000 1.382 217 I CB -0.353 37.643 38.000 -0.008 0.000 1.060 217 I HN 0.609 nan 8.210 nan 0.000 0.418 218 D N -0.225 120.160 120.400 -0.024 0.000 2.336 218 D HA -0.014 4.623 4.640 -0.004 0.000 0.228 218 D C 0.760 177.045 176.300 -0.026 0.000 1.120 218 D CA -0.020 53.957 54.000 -0.038 0.000 0.839 218 D CB -0.330 40.447 40.800 -0.039 0.000 0.932 218 D HN -0.040 nan 8.370 nan 0.000 0.509 219 S N 0.584 116.281 115.700 -0.006 0.000 2.546 219 S HA 0.225 4.693 4.470 -0.004 0.000 0.290 219 S C 0.252 174.839 174.600 -0.021 0.000 1.262 219 S CA -0.345 57.853 58.200 -0.003 0.000 1.083 219 S CB -0.068 63.164 63.200 0.053 0.000 0.859 219 S HN 0.425 nan 8.310 nan 0.000 0.495 220 S N 5.029 120.698 115.700 -0.053 0.000 2.648 220 S HA 0.595 5.063 4.470 -0.004 0.000 0.305 220 S C -0.085 174.447 174.600 -0.114 0.000 1.094 220 S CA -1.103 57.056 58.200 -0.068 0.000 0.983 220 S CB 0.635 63.801 63.200 -0.058 0.000 1.101 220 S HN 0.685 nan 8.310 nan 0.000 0.514 221 I N 2.404 122.901 120.570 -0.121 0.000 2.828 221 I HA 0.105 4.273 4.170 -0.004 0.000 0.292 221 I C -2.112 173.934 176.117 -0.119 0.000 1.206 221 I CA -1.081 60.128 61.300 -0.151 0.000 1.420 221 I CB -0.302 37.621 38.000 -0.129 0.000 1.368 221 I HN 0.459 nan 8.210 nan 0.000 0.556 222 P HA 0.118 nan 4.420 nan 0.000 0.274 222 P C -0.584 176.677 177.300 -0.064 0.000 1.231 222 P CA -0.415 62.634 63.100 -0.084 0.000 0.790 222 P CB 0.568 32.221 31.700 -0.077 0.000 0.951 223 S N 1.398 117.071 115.700 -0.045 0.000 2.575 223 S HA 0.298 4.766 4.470 -0.004 0.000 0.295 223 S C 1.225 175.806 174.600 -0.032 0.000 1.267 223 S CA 0.990 59.168 58.200 -0.037 0.000 1.074 223 S CB -0.917 62.267 63.200 -0.028 0.000 0.829 223 S HN 0.935 nan 8.310 nan 0.000 0.497 224 G N 2.725 111.504 108.800 -0.035 0.000 2.350 224 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.298 224 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.298 224 G C 0.338 175.222 174.900 -0.027 0.000 1.037 224 G CA 0.253 45.335 45.100 -0.030 0.000 1.074 224 G HN 1.132 nan 8.290 nan 0.000 0.511 225 S N -1.309 114.367 115.700 -0.041 0.000 2.664 225 S HA 0.459 4.927 4.470 -0.004 0.000 0.245 225 S C 1.059 175.630 174.600 -0.049 0.000 1.019 225 S CA 0.678 58.855 58.200 -0.038 0.000 0.996 225 S CB 0.330 63.490 63.200 -0.066 0.000 0.878 225 S HN 1.516 nan 8.310 nan 0.000 0.493 226 T N -0.835 113.691 114.554 -0.047 0.000 2.640 226 T HA 0.547 4.895 4.350 -0.004 0.000 0.316 226 T C 1.417 176.098 174.700 -0.032 0.000 1.036 226 T CA 0.265 62.337 62.100 -0.046 0.000 1.009 226 T CB -0.403 68.436 68.868 -0.048 0.000 1.017 226 T HN 1.365 nan 8.240 nan 0.000 0.530 227 G N 1.724 110.503 108.800 -0.036 0.000 2.634 227 G HA2 -0.418 3.539 3.960 -0.004 0.000 0.309 227 G HA3 -0.418 3.539 3.960 -0.004 0.000 0.309 227 G C 0.900 175.806 174.900 0.009 0.000 1.265 227 G CA 1.131 46.212 45.100 -0.032 0.000 0.998 227 G HN 1.280 nan 8.290 nan 0.000 0.551 228 R N 0.825 121.345 120.500 0.034 0.000 2.241 228 R HA 0.111 4.449 4.340 -0.004 0.000 0.224 228 R C 2.306 178.661 176.300 0.093 0.000 1.101 228 R CA 1.909 58.062 56.100 0.088 0.000 0.995 228 R CB -0.395 29.968 30.300 0.106 0.000 0.870 228 R HN 0.539 nan 8.270 nan 0.000 0.463 229 L N 0.533 121.801 121.223 0.075 0.000 2.558 229 L HA 0.068 4.405 4.340 -0.004 0.000 0.225 229 L C 0.253 177.183 176.870 0.100 0.000 1.128 229 L CA -0.180 54.737 54.840 0.129 0.000 0.868 229 L CB -0.048 42.073 42.059 0.105 0.000 1.006 229 L HN 0.086 nan 8.230 nan 0.000 0.454 230 L N 0.707 121.944 121.223 0.023 0.000 4.232 230 L HA -0.231 4.107 4.340 -0.004 0.000 0.415 230 L C 1.298 178.071 176.870 -0.162 0.000 1.168 230 L CA 1.103 55.919 54.840 -0.040 0.000 0.966 230 L CB -2.469 39.594 42.059 0.005 0.000 2.052 230 L HN 0.567 nan 8.230 nan 0.000 0.887 231 G N -2.004 106.698 108.800 -0.164 0.000 2.187 231 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.261 231 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.261 231 G C 0.805 175.462 174.900 -0.405 0.000 1.000 231 G CA 0.578 45.532 45.100 -0.244 0.000 0.718 231 G HN 0.376 nan 8.290 nan 0.000 0.519 232 L N -2.017 118.934 121.223 -0.453 0.000 2.547 232 L HA 0.591 4.928 4.340 -0.004 0.000 0.218 232 L C 0.607 176.928 176.870 -0.915 0.000 1.048 232 L CA 0.644 54.965 54.840 -0.866 0.000 0.859 232 L CB -0.109 41.258 42.059 -1.153 0.000 1.128 232 L HN 0.167 nan 8.230 nan 0.000 0.483 233 F N 0.173 120.039 119.950 -0.140 0.000 2.546 233 F HA 0.455 4.980 4.527 -0.004 0.000 0.320 233 F C -1.437 174.320 175.800 -0.073 0.000 1.076 233 F CA -1.867 56.078 58.000 -0.091 0.000 0.928 233 F CB 0.955 39.915 39.000 -0.067 0.000 1.189 233 F HN -0.212 nan 8.300 nan 0.000 0.465 234 P HA 0.013 nan 4.420 nan 0.000 0.227 234 P C -0.686 176.647 177.300 0.055 0.000 1.161 234 P CA 1.106 64.240 63.100 0.057 0.000 0.788 234 P CB 0.388 32.113 31.700 0.042 0.000 0.822 235 D N -2.096 118.349 120.400 0.075 0.000 2.768 235 D HA 0.411 5.049 4.640 -0.004 0.000 0.327 235 D C -0.460 175.842 176.300 0.004 0.000 1.302 235 D CA -0.872 53.146 54.000 0.031 0.000 0.897 235 D CB -0.126 40.681 40.800 0.011 0.000 1.420 235 D HN -0.169 nan 8.370 nan 0.000 0.494 236 A N -0.392 122.409 122.820 -0.030 0.000 2.460 236 A HA 0.271 4.588 4.320 -0.004 0.000 0.258 236 A C 0.175 177.695 177.584 -0.107 0.000 1.300 236 A CA -0.365 51.627 52.037 -0.074 0.000 0.913 236 A CB -0.942 18.032 19.000 -0.042 0.000 1.031 236 A HN 0.382 nan 8.150 nan 0.000 0.512 237 N N 0.000 118.642 118.700 -0.097 0.000 1.763 237 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 237 N CA 0.000 52.995 53.050 -0.092 0.000 0.885 237 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667