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 2cwm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFVF 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 0.000 177.599 177.584 0.025 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 0.034 0.000 0.831 2 D N 0.950 121.357 120.400 0.012 0.000 2.361 2 D HA 0.480 5.118 4.640 -0.003 0.000 0.239 2 D C -0.102 176.222 176.300 0.041 0.000 1.200 2 D CA 0.769 54.773 54.000 0.007 0.000 0.915 2 D CB 0.599 41.374 40.800 -0.043 0.000 1.170 2 D HN 0.401 nan 8.370 nan 0.000 0.444 3 T N 1.463 116.047 114.554 0.049 0.000 2.794 3 T HA 0.484 4.833 4.350 -0.003 0.000 0.280 3 T C -0.096 174.644 174.700 0.067 0.000 0.987 3 T CA -0.575 61.574 62.100 0.081 0.000 0.993 3 T CB 0.662 69.585 68.868 0.093 0.000 0.939 3 T HN 0.100 nan 8.240 nan 0.000 0.449 4 I N 3.551 124.181 120.570 0.098 0.000 2.533 4 I HA 0.464 4.632 4.170 -0.003 0.000 0.290 4 I C -0.514 175.687 176.117 0.140 0.000 1.056 4 I CA -0.884 60.448 61.300 0.054 0.000 1.057 4 I CB 1.936 39.812 38.000 -0.207 0.000 1.240 4 I HN 0.321 nan 8.210 nan 0.000 0.423 5 V N 4.766 124.741 119.914 0.102 0.000 2.495 5 V HA 0.913 5.032 4.120 -0.003 0.000 0.298 5 V C -0.036 176.122 176.094 0.107 0.000 1.031 5 V CA -0.438 61.940 62.300 0.131 0.000 0.871 5 V CB 1.872 33.764 31.823 0.115 0.000 0.988 5 V HN 0.933 nan 8.190 nan 0.000 0.432 6 A N 3.960 126.879 122.820 0.165 0.000 2.574 6 A HA 0.840 5.158 4.320 -0.003 0.000 0.297 6 A C -1.468 176.250 177.584 0.224 0.000 1.062 6 A CA -0.514 51.622 52.037 0.165 0.000 0.686 6 A CB 2.050 21.116 19.000 0.110 0.000 1.285 6 A HN 0.603 nan 8.150 nan 0.000 0.403 7 V N 2.528 122.611 119.914 0.281 0.000 2.347 7 V HA 0.411 4.530 4.120 -0.003 0.000 0.280 7 V C -0.064 176.136 176.094 0.176 0.000 1.021 7 V CA -0.329 62.118 62.300 0.244 0.000 0.847 7 V CB 1.097 33.102 31.823 0.304 0.000 0.990 7 V HN 0.965 nan 8.190 nan 0.000 0.444 8 E N 5.257 125.519 120.200 0.104 0.000 2.204 8 E HA 0.652 5.000 4.350 -0.003 0.000 0.276 8 E C -1.420 175.141 176.600 -0.065 0.000 0.974 8 E CA -0.992 55.434 56.400 0.043 0.000 0.815 8 E CB 1.871 31.611 29.700 0.067 0.000 1.119 8 E HN 0.323 nan 8.360 nan 0.000 0.393 9 L N 3.021 124.165 121.223 -0.132 0.000 2.297 9 L HA 0.242 4.581 4.340 -0.003 0.000 0.277 9 L C -0.717 176.158 176.870 0.009 0.000 1.040 9 L CA -0.274 54.369 54.840 -0.328 0.000 0.867 9 L CB 0.778 42.497 42.059 -0.567 0.000 1.244 9 L HN 0.608 nan 8.230 nan 0.000 0.433 10 D N 1.078 121.480 120.400 0.003 0.000 2.412 10 D HA 0.173 4.811 4.640 -0.003 0.000 0.224 10 D C 1.147 177.515 176.300 0.114 0.000 1.093 10 D CA -0.051 53.908 54.000 -0.068 0.000 0.850 10 D CB 1.343 41.841 40.800 -0.503 0.000 1.046 10 D HN 0.592 nan 8.370 nan 0.000 0.507 11 T N 0.993 115.695 114.554 0.246 0.000 3.067 11 T HA 0.021 4.370 4.350 -0.003 0.000 0.257 11 T C 0.598 175.506 174.700 0.346 0.000 1.105 11 T CA 0.237 62.496 62.100 0.266 0.000 1.104 11 T CB -0.107 68.907 68.868 0.244 0.000 0.925 11 T HN 0.352 nan 8.240 nan 0.000 0.498 12 Y N 2.634 123.020 120.300 0.143 0.000 2.326 12 Y HA 0.496 5.045 4.550 -0.002 0.000 0.331 12 Y C -3.060 172.881 175.900 0.068 0.000 0.962 12 Y CA -3.133 54.999 58.100 0.053 0.000 1.167 12 Y CB 1.997 40.459 38.460 0.003 0.000 1.148 12 Y HN -0.064 nan 8.280 nan 0.000 0.463 13 P HA 0.198 nan 4.420 nan 0.000 0.276 13 P C -1.435 175.700 177.300 -0.275 0.000 1.264 13 P CA 0.021 63.000 63.100 -0.201 0.000 0.769 13 P CB 0.360 31.916 31.700 -0.241 0.000 0.840 14 N N 1.199 119.891 118.700 -0.012 0.000 2.936 14 N HA 0.112 4.850 4.740 -0.003 0.000 0.243 14 N C 0.897 176.395 175.510 -0.020 0.000 1.149 14 N CA -0.325 52.756 53.050 0.051 0.000 0.914 14 N CB 0.256 38.831 38.487 0.147 0.000 1.179 14 N HN 0.298 nan 8.380 nan 0.000 0.502 15 T N -2.890 111.620 114.554 -0.073 0.000 3.072 15 T HA -0.156 4.193 4.350 -0.003 0.000 0.266 15 T C 1.168 175.831 174.700 -0.061 0.000 1.127 15 T CA 0.689 62.732 62.100 -0.096 0.000 1.107 15 T CB -0.082 68.716 68.868 -0.118 0.000 0.910 15 T HN 0.416 nan 8.240 nan 0.000 0.513 16 D N 2.254 122.636 120.400 -0.030 0.000 2.349 16 D HA -0.013 4.625 4.640 -0.003 0.000 0.215 16 D C 1.403 177.689 176.300 -0.022 0.000 1.016 16 D CA 0.037 54.024 54.000 -0.022 0.000 0.870 16 D CB -0.403 40.394 40.800 -0.005 0.000 0.917 16 D HN 0.737 nan 8.370 nan 0.000 0.524 17 I N -4.690 115.867 120.570 -0.021 0.000 3.762 17 I HA 0.636 4.804 4.170 -0.003 0.000 0.333 17 I C 1.099 177.189 176.117 -0.046 0.000 1.566 17 I CA -0.297 60.987 61.300 -0.027 0.000 1.129 17 I CB 0.765 38.760 38.000 -0.009 0.000 1.218 17 I HN -0.010 nan 8.210 nan 0.000 0.456 18 G N 0.417 109.179 108.800 -0.064 0.000 2.195 18 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.246 18 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.246 18 G C -0.120 174.700 174.900 -0.133 0.000 0.984 18 G CA 0.112 45.159 45.100 -0.089 0.000 0.633 18 G HN 0.494 nan 8.290 nan 0.000 0.525 19 D N 2.570 122.890 120.400 -0.132 0.000 2.506 19 D HA 0.356 4.995 4.640 -0.003 0.000 0.234 19 D C -1.225 174.849 176.300 -0.377 0.000 1.143 19 D CA -0.320 53.520 54.000 -0.266 0.000 0.871 19 D CB 0.839 41.566 40.800 -0.120 0.000 1.190 19 D HN 0.277 nan 8.370 nan 0.000 0.459 20 P HA 0.033 nan 4.420 nan 0.000 0.274 20 P C -0.002 176.905 177.300 -0.655 0.000 1.260 20 P CA -0.303 62.389 63.100 -0.680 0.000 0.793 20 P CB 0.348 31.468 31.700 -0.968 0.000 1.048 21 S N -1.193 114.102 115.700 -0.674 0.000 2.667 21 S HA 0.250 4.718 4.470 -0.003 0.000 0.251 21 S C -0.264 174.183 174.600 -0.255 0.000 1.075 21 S CA -0.381 57.597 58.200 -0.369 0.000 1.130 21 S CB -1.508 61.573 63.200 -0.198 0.000 0.795 21 S HN 0.431 nan 8.310 nan 0.000 0.462 22 Y N -3.681 116.636 120.300 0.028 0.000 2.597 22 Y HA 0.775 5.323 4.550 -0.002 0.000 0.340 22 Y C -3.441 172.602 175.900 0.238 0.000 1.097 22 Y CA -3.590 54.564 58.100 0.091 0.000 1.037 22 Y CB -0.290 38.217 38.460 0.078 0.000 1.305 22 Y HN -0.137 nan 8.280 nan 0.000 0.463 23 P HA 0.131 nan 4.420 nan 0.000 0.267 23 P C -0.823 176.838 177.300 0.602 0.000 1.200 23 P CA 0.802 64.140 63.100 0.397 0.000 0.772 23 P CB 0.243 32.029 31.700 0.142 0.000 0.855 24 H N 0.694 120.075 119.070 0.519 0.000 3.042 24 H HA 0.493 5.048 4.556 -0.003 0.000 0.346 24 H C -0.872 174.693 175.328 0.395 0.000 1.294 24 H CA -1.149 55.196 56.048 0.496 0.000 1.141 24 H CB 0.499 30.488 29.762 0.378 0.000 1.872 24 H HN 0.310 nan 8.280 nan 0.000 0.541 25 I N -0.332 120.397 120.570 0.266 0.000 2.437 25 I HA 0.859 5.027 4.170 -0.003 0.000 0.298 25 I C -0.064 176.157 176.117 0.173 0.000 0.984 25 I CA -0.685 60.633 61.300 0.030 0.000 1.214 25 I CB 1.956 39.855 38.000 -0.169 0.000 1.365 25 I HN 0.763 nan 8.210 nan 0.000 0.469 26 G N 5.455 114.335 108.800 0.133 0.000 2.696 26 G HA2 0.667 4.625 3.960 -0.003 0.000 0.295 26 G HA3 0.667 4.625 3.960 -0.003 0.000 0.295 26 G C -1.432 173.538 174.900 0.118 0.000 1.398 26 G CA -0.822 44.373 45.100 0.158 0.000 0.920 26 G HN 0.640 nan 8.290 nan 0.000 0.492 27 I N 1.558 122.180 120.570 0.087 0.000 2.321 27 I HA 0.266 4.434 4.170 -0.003 0.000 0.291 27 I C -0.987 175.153 176.117 0.039 0.000 0.998 27 I CA -0.649 60.709 61.300 0.097 0.000 1.227 27 I CB 1.733 39.811 38.000 0.129 0.000 1.368 27 I HN 0.191 nan 8.210 nan 0.000 0.466 28 D N 7.922 128.389 120.400 0.113 0.000 2.303 28 D HA 0.424 5.063 4.640 -0.003 0.000 0.236 28 D C -0.382 176.014 176.300 0.160 0.000 1.068 28 D CA -0.149 53.925 54.000 0.123 0.000 0.830 28 D CB 2.068 43.018 40.800 0.250 0.000 1.109 28 D HN 0.154 nan 8.370 nan 0.000 0.496 29 I N 2.471 123.100 120.570 0.098 0.000 2.405 29 I HA 0.143 4.311 4.170 -0.003 0.000 0.280 29 I C 0.740 176.927 176.117 0.116 0.000 1.027 29 I CA -0.524 60.859 61.300 0.139 0.000 1.161 29 I CB 0.768 38.859 38.000 0.151 0.000 1.300 29 I HN 0.427 nan 8.210 nan 0.000 0.463 30 K N 1.774 122.300 120.400 0.209 0.000 3.193 30 K HA -0.198 4.120 4.320 -0.003 0.000 0.294 30 K C 0.222 176.809 176.600 -0.021 0.000 1.185 30 K CA 0.938 57.350 56.287 0.209 0.000 0.866 30 K CB -0.951 31.628 32.500 0.130 0.000 1.227 30 K HN 0.667 nan 8.250 nan 0.000 0.467 31 S N -0.989 114.525 115.700 -0.309 0.000 2.552 31 S HA 0.315 4.784 4.470 -0.003 0.000 0.272 31 S C 0.277 174.244 174.600 -1.054 0.000 1.150 31 S CA -0.343 57.339 58.200 -0.863 0.000 0.849 31 S CB 2.295 65.269 63.200 -0.376 0.000 1.113 31 S HN 0.028 nan 8.310 nan 0.000 0.458 32 V N 3.271 122.439 119.914 -1.244 0.000 2.759 32 V HA 0.152 4.271 4.120 -0.003 0.000 0.256 32 V C 1.021 177.011 176.094 -0.174 0.000 1.080 32 V CA 1.318 63.357 62.300 -0.434 0.000 1.101 32 V CB -0.554 31.169 31.823 -0.167 0.000 0.698 32 V HN 0.720 nan 8.190 nan 0.000 0.477 33 R N 1.545 121.912 120.500 -0.221 0.000 2.351 33 R HA 0.210 4.549 4.340 -0.003 0.000 0.321 33 R C 0.436 176.668 176.300 -0.114 0.000 1.182 33 R CA -0.065 55.958 56.100 -0.129 0.000 1.011 33 R CB 0.191 30.413 30.300 -0.129 0.000 1.048 33 R HN 0.334 nan 8.270 nan 0.000 0.490 34 S N 2.963 118.628 115.700 -0.058 0.000 2.558 34 S HA -0.025 4.443 4.470 -0.003 0.000 0.293 34 S C 1.205 175.721 174.600 -0.140 0.000 1.292 34 S CA -0.241 57.924 58.200 -0.058 0.000 1.063 34 S CB 0.695 63.908 63.200 0.021 0.000 0.831 34 S HN 0.443 nan 8.310 nan 0.000 0.499 35 K N 1.432 121.675 120.400 -0.262 0.000 2.211 35 K HA 0.086 4.404 4.320 -0.003 0.000 0.203 35 K C 0.482 176.853 176.600 -0.381 0.000 1.050 35 K CA 1.051 57.058 56.287 -0.466 0.000 0.945 35 K CB -0.097 31.726 32.500 -1.129 0.000 0.732 35 K HN 0.500 nan 8.250 nan 0.000 0.451 36 K N 0.004 120.261 120.400 -0.239 0.000 2.542 36 K HA 0.184 4.503 4.320 -0.003 0.000 0.259 36 K C -1.494 175.124 176.600 0.030 0.000 0.932 36 K CA -0.314 55.935 56.287 -0.063 0.000 0.820 36 K CB 1.761 34.270 32.500 0.014 0.000 1.345 36 K HN 0.023 nan 8.250 nan 0.000 0.432 37 T N -0.282 114.319 114.554 0.078 0.000 2.896 37 T HA 0.912 5.260 4.350 -0.003 0.000 0.297 37 T C -1.130 173.678 174.700 0.181 0.000 1.108 37 T CA -0.922 61.269 62.100 0.153 0.000 1.004 37 T CB 1.837 70.784 68.868 0.131 0.000 1.159 37 T HN 0.587 nan 8.240 nan 0.000 0.499 38 A N 1.406 124.368 122.820 0.237 0.000 2.475 38 A HA 0.761 5.079 4.320 -0.003 0.000 0.301 38 A C -0.307 177.461 177.584 0.308 0.000 1.059 38 A CA -1.076 51.091 52.037 0.216 0.000 0.710 38 A CB 1.507 20.597 19.000 0.150 0.000 1.288 38 A HN 1.075 nan 8.150 nan 0.000 0.408 39 K N 0.788 121.295 120.400 0.178 0.000 2.448 39 K HA 0.179 4.497 4.320 -0.003 0.000 0.278 39 K C -1.115 175.644 176.600 0.267 0.000 1.009 39 K CA 0.310 56.635 56.287 0.063 0.000 0.995 39 K CB 0.386 32.582 32.500 -0.507 0.000 0.917 39 K HN 0.641 nan 8.250 nan 0.000 0.481 40 W N 5.075 126.450 121.300 0.124 0.000 2.781 40 W HA 0.301 4.960 4.660 -0.003 0.000 0.333 40 W C -1.372 175.223 176.519 0.125 0.000 1.047 40 W CA -1.295 56.125 57.345 0.126 0.000 1.236 40 W CB 0.911 30.457 29.460 0.145 0.000 1.394 40 W HN 0.581 nan 8.180 nan 0.000 0.466 41 N N 6.195 124.788 118.700 -0.177 0.000 2.521 41 N HA 0.128 4.867 4.740 -0.003 0.000 0.236 41 N C -0.238 174.869 175.510 -0.672 0.000 1.067 41 N CA -0.184 52.659 53.050 -0.345 0.000 0.939 41 N CB 0.361 38.770 38.487 -0.130 0.000 1.201 41 N HN 0.442 nan 8.380 nan 0.000 0.511 42 M N 2.762 121.733 119.600 -1.048 0.000 2.268 42 M HA 0.038 4.517 4.480 -0.003 0.000 0.349 42 M C -0.623 175.402 176.300 -0.458 0.000 1.485 42 M CA 0.457 55.214 55.300 -0.906 0.000 1.094 42 M CB -0.071 31.958 32.600 -0.951 0.000 1.843 42 M HN 0.500 nan 8.290 nan 0.000 0.460 43 Q N 4.613 124.082 119.800 -0.551 0.000 2.456 43 Q HA 0.204 4.543 4.340 -0.003 0.000 0.234 43 Q C -0.146 175.650 176.000 -0.340 0.000 1.061 43 Q CA -0.226 55.222 55.803 -0.593 0.000 0.896 43 Q CB 0.213 28.336 28.738 -1.026 0.000 1.233 43 Q HN 0.634 nan 8.270 nan 0.000 0.506 44 N N 1.298 119.883 118.700 -0.192 0.000 2.294 44 N HA -0.123 4.615 4.740 -0.003 0.000 0.263 44 N C 0.843 176.323 175.510 -0.050 0.000 1.281 44 N CA 0.944 53.946 53.050 -0.080 0.000 0.846 44 N CB 0.236 38.674 38.487 -0.082 0.000 1.061 44 N HN 0.907 nan 8.380 nan 0.000 0.478 45 G N 2.116 110.929 108.800 0.022 0.000 2.189 45 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.267 45 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.267 45 G C -0.210 174.710 174.900 0.033 0.000 0.975 45 G CA 0.292 45.412 45.100 0.034 0.000 0.644 45 G HN 0.561 nan 8.290 nan 0.000 0.537 46 K N 0.103 120.517 120.400 0.023 0.000 2.118 46 K HA 0.626 4.945 4.320 -0.003 0.000 0.254 46 K C 0.289 177.004 176.600 0.191 0.000 0.961 46 K CA -0.788 55.526 56.287 0.045 0.000 0.876 46 K CB 2.207 34.633 32.500 -0.123 0.000 1.077 46 K HN 0.072 nan 8.250 nan 0.000 0.440 47 V N 1.772 121.766 119.914 0.133 0.000 2.432 47 V HA 0.294 4.412 4.120 -0.003 0.000 0.271 47 V C 0.830 176.845 176.094 -0.131 0.000 1.046 47 V CA -0.465 61.827 62.300 -0.013 0.000 0.945 47 V CB 0.904 32.716 31.823 -0.018 0.000 0.992 47 V HN 0.846 nan 8.190 nan 0.000 0.471 48 G N 3.325 111.661 108.800 -0.773 0.000 2.434 48 G HA2 0.662 4.620 3.960 -0.003 0.000 0.330 48 G HA3 0.662 4.620 3.960 -0.003 0.000 0.330 48 G C -0.562 173.660 174.900 -1.129 0.000 1.155 48 G CA -0.413 43.864 45.100 -1.372 0.000 0.917 48 G HN 0.593 nan 8.290 nan 0.000 0.493 49 T N -0.004 114.180 114.554 -0.617 0.000 2.861 49 T HA 0.656 5.004 4.350 -0.003 0.000 0.287 49 T C -0.191 174.289 174.700 -0.366 0.000 1.003 49 T CA -0.188 61.669 62.100 -0.406 0.000 0.977 49 T CB 1.763 70.446 68.868 -0.308 0.000 0.996 49 T HN 0.896 nan 8.240 nan 0.000 0.448 50 A N 3.046 125.522 122.820 -0.575 0.000 2.318 50 A HA 0.715 5.033 4.320 -0.003 0.000 0.324 50 A C -0.705 176.448 177.584 -0.718 0.000 1.170 50 A CA -0.750 50.886 52.037 -0.667 0.000 0.810 50 A CB 0.610 18.960 19.000 -1.084 0.000 1.198 50 A HN 0.906 nan 8.150 nan 0.000 0.484 51 H N 1.888 120.844 119.070 -0.191 0.000 2.529 51 H HA 0.542 5.097 4.556 -0.002 0.000 0.348 51 H C -1.325 173.965 175.328 -0.065 0.000 1.079 51 H CA -0.283 55.700 56.048 -0.108 0.000 1.198 51 H CB 1.651 31.366 29.762 -0.080 0.000 1.521 51 H HN 0.498 nan 8.280 nan 0.000 0.514 52 I N 4.152 124.766 120.570 0.074 0.000 2.465 52 I HA 0.342 4.511 4.170 -0.003 0.000 0.291 52 I C -0.213 175.971 176.117 0.112 0.000 1.014 52 I CA -0.207 61.161 61.300 0.115 0.000 1.093 52 I CB 1.947 40.027 38.000 0.133 0.000 1.267 52 I HN 0.378 nan 8.210 nan 0.000 0.431 53 I N 6.030 126.653 120.570 0.089 0.000 2.571 53 I HA 0.409 4.577 4.170 -0.003 0.000 0.289 53 I C -1.556 174.516 176.117 -0.076 0.000 1.115 53 I CA -0.815 60.469 61.300 -0.027 0.000 1.045 53 I CB 2.146 40.117 38.000 -0.047 0.000 1.238 53 I HN 0.497 nan 8.210 nan 0.000 0.424 54 Y N 6.409 126.400 120.300 -0.515 0.000 2.504 54 Y HA 0.556 5.105 4.550 -0.002 0.000 0.344 54 Y C -1.264 174.353 175.900 -0.472 0.000 1.023 54 Y CA -0.638 57.116 58.100 -0.577 0.000 1.020 54 Y CB 1.857 39.693 38.460 -1.041 0.000 1.282 54 Y HN 0.764 nan 8.280 nan 0.000 0.454 55 N N -0.012 118.058 118.700 -1.050 0.000 2.455 55 N HA 0.305 5.044 4.740 -0.003 0.000 0.278 55 N C -0.521 174.413 175.510 -0.961 0.000 1.291 55 N CA -0.295 52.285 53.050 -0.784 0.000 0.780 55 N CB 1.697 39.954 38.487 -0.384 0.000 1.520 55 N HN 0.389 nan 8.380 nan 0.000 0.486 56 S N -0.847 114.609 115.700 -0.405 0.000 2.561 56 S HA -0.003 4.466 4.470 -0.003 0.000 0.225 56 S C 1.074 175.569 174.600 -0.175 0.000 0.977 56 S CA 0.501 58.594 58.200 -0.179 0.000 0.926 56 S CB -0.520 62.688 63.200 0.012 0.000 0.769 56 S HN 0.377 nan 8.310 nan 0.000 0.533 57 V N 1.682 121.467 119.914 -0.214 0.000 2.341 57 V HA 0.202 4.321 4.120 -0.003 0.000 0.240 57 V C 2.825 178.823 176.094 -0.160 0.000 1.035 57 V CA 1.493 63.703 62.300 -0.150 0.000 1.033 57 V CB -1.500 30.247 31.823 -0.127 0.000 0.678 57 V HN 0.571 nan 8.190 nan 0.000 0.464 58 G N -0.950 107.726 108.800 -0.207 0.000 2.484 58 G HA2 -0.145 3.814 3.960 -0.003 0.000 0.218 58 G HA3 -0.145 3.814 3.960 -0.003 0.000 0.218 58 G C 0.771 175.560 174.900 -0.185 0.000 1.130 58 G CA 0.319 45.312 45.100 -0.179 0.000 0.784 58 G HN 0.562 nan 8.290 nan 0.000 0.543 59 K N -0.605 119.625 120.400 -0.282 0.000 3.278 59 K HA -0.210 4.109 4.320 -0.003 0.000 0.270 59 K C 0.065 176.637 176.600 -0.047 0.000 0.955 59 K CA 0.556 56.747 56.287 -0.160 0.000 0.723 59 K CB -0.882 31.597 32.500 -0.035 0.000 1.382 59 K HN 0.502 nan 8.250 nan 0.000 0.461 60 R N 1.462 121.893 120.500 -0.115 0.000 2.515 60 R HA 0.290 4.628 4.340 -0.003 0.000 0.291 60 R C -1.514 174.873 176.300 0.145 0.000 1.046 60 R CA -0.904 55.210 56.100 0.023 0.000 0.914 60 R CB 0.983 31.259 30.300 -0.039 0.000 1.191 60 R HN 0.138 nan 8.270 nan 0.000 0.435 61 L N 3.395 124.806 121.223 0.313 0.000 2.260 61 L HA 0.456 4.794 4.340 -0.003 0.000 0.289 61 L C -1.161 175.849 176.870 0.232 0.000 1.057 61 L CA 0.447 55.505 54.840 0.363 0.000 0.811 61 L CB 1.566 43.853 42.059 0.382 0.000 1.184 61 L HN 0.546 nan 8.230 nan 0.000 0.429 62 S N 3.686 119.485 115.700 0.166 0.000 2.536 62 S HA 0.966 5.434 4.470 -0.003 0.000 0.298 62 S C -0.721 173.952 174.600 0.121 0.000 1.083 62 S CA -0.398 57.874 58.200 0.120 0.000 0.995 62 S CB 1.810 65.046 63.200 0.059 0.000 1.058 62 S HN 0.938 nan 8.310 nan 0.000 0.488 63 A N 1.675 124.555 122.820 0.099 0.000 2.486 63 A HA 0.835 5.154 4.320 -0.003 0.000 0.300 63 A C -1.180 176.423 177.584 0.031 0.000 1.048 63 A CA -0.749 51.331 52.037 0.072 0.000 0.696 63 A CB 1.179 20.227 19.000 0.080 0.000 1.278 63 A HN 0.755 nan 8.150 nan 0.000 0.405 64 V N 0.027 119.951 119.914 0.016 0.000 2.789 64 V HA 0.825 4.943 4.120 -0.003 0.000 0.311 64 V C -0.548 175.505 176.094 -0.070 0.000 1.073 64 V CA -0.837 61.464 62.300 0.000 0.000 0.921 64 V CB 1.509 33.364 31.823 0.053 0.000 1.009 64 V HN 0.749 nan 8.190 nan 0.000 0.426 65 V N 2.578 122.420 119.914 -0.120 0.000 2.588 65 V HA 0.874 4.992 4.120 -0.003 0.000 0.304 65 V C -0.074 175.990 176.094 -0.050 0.000 1.042 65 V CA -0.068 62.113 62.300 -0.199 0.000 0.877 65 V CB 1.873 33.375 31.823 -0.535 0.000 0.996 65 V HN 1.234 nan 8.190 nan 0.000 0.425 66 S N 3.738 119.384 115.700 -0.091 0.000 2.607 66 S HA 0.860 5.329 4.470 -0.003 0.000 0.273 66 S C -1.671 172.787 174.600 -0.235 0.000 1.148 66 S CA -0.708 57.476 58.200 -0.027 0.000 0.833 66 S CB 2.046 65.270 63.200 0.041 0.000 1.130 66 S HN 0.411 nan 8.310 nan 0.000 0.470 67 Y N 0.267 120.628 120.300 0.103 0.000 2.598 67 Y HA 0.550 5.098 4.550 -0.003 0.000 0.340 67 Y C -1.911 174.008 175.900 0.031 0.000 1.038 67 Y CA -2.164 55.966 58.100 0.050 0.000 1.100 67 Y CB 1.554 40.057 38.460 0.071 0.000 1.281 67 Y HN 0.435 nan 8.280 nan 0.000 0.488 68 P HA -0.111 nan 4.420 nan 0.000 0.222 68 P C 0.457 177.812 177.300 0.091 0.000 1.147 68 P CA 1.664 64.828 63.100 0.106 0.000 0.790 68 P CB 0.002 31.751 31.700 0.082 0.000 0.780 69 N N -1.162 117.601 118.700 0.105 0.000 2.521 69 N HA 0.012 4.751 4.740 -0.003 0.000 0.188 69 N C 1.297 176.852 175.510 0.076 0.000 1.146 69 N CA 0.762 53.853 53.050 0.068 0.000 0.893 69 N CB -0.428 38.084 38.487 0.043 0.000 0.975 69 N HN 0.099 nan 8.380 nan 0.000 0.451 70 G N 0.230 109.091 108.800 0.102 0.000 2.213 70 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.236 70 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.236 70 G C -0.280 174.686 174.900 0.110 0.000 0.991 70 G CA 0.109 45.262 45.100 0.088 0.000 0.629 70 G HN 0.542 nan 8.290 nan 0.000 0.517 71 D N 1.093 121.580 120.400 0.145 0.000 2.443 71 D HA 0.572 5.210 4.640 -0.003 0.000 0.239 71 D C 0.163 176.597 176.300 0.224 0.000 1.136 71 D CA 1.025 55.128 54.000 0.172 0.000 0.879 71 D CB 0.774 41.683 40.800 0.181 0.000 1.195 71 D HN 0.174 nan 8.370 nan 0.000 0.443 72 S N 0.459 116.277 115.700 0.196 0.000 2.536 72 S HA 0.790 5.258 4.470 -0.003 0.000 0.271 72 S C -1.317 173.395 174.600 0.188 0.000 1.134 72 S CA -0.716 57.588 58.200 0.173 0.000 0.897 72 S CB 1.808 65.071 63.200 0.104 0.000 1.094 72 S HN 0.575 nan 8.310 nan 0.000 0.473 73 A N 2.004 124.931 122.820 0.178 0.000 2.371 73 A HA 0.865 5.184 4.320 -0.003 0.000 0.311 73 A C -0.562 177.059 177.584 0.062 0.000 1.068 73 A CA -0.608 51.518 52.037 0.149 0.000 0.744 73 A CB 1.398 20.542 19.000 0.241 0.000 1.239 73 A HN 0.574 nan 8.150 nan 0.000 0.435 74 T N 0.946 115.540 114.554 0.068 0.000 2.876 74 T HA 0.649 4.997 4.350 -0.003 0.000 0.289 74 T C -1.152 173.590 174.700 0.069 0.000 1.014 74 T CA -0.486 61.646 62.100 0.052 0.000 0.986 74 T CB 1.585 70.482 68.868 0.049 0.000 1.021 74 T HN 1.208 nan 8.240 nan 0.000 0.458 75 V N 1.815 121.773 119.914 0.073 0.000 2.888 75 V HA 0.828 4.947 4.120 -0.003 0.000 0.309 75 V C -1.355 174.808 176.094 0.115 0.000 1.114 75 V CA -0.263 62.096 62.300 0.099 0.000 0.940 75 V CB 2.432 34.321 31.823 0.110 0.000 1.021 75 V HN 0.936 nan 8.190 nan 0.000 0.426 76 S N 4.726 120.508 115.700 0.137 0.000 2.540 76 S HA 0.735 5.203 4.470 -0.003 0.000 0.275 76 S C -2.003 172.741 174.600 0.240 0.000 1.123 76 S CA -0.399 57.896 58.200 0.159 0.000 0.907 76 S CB 1.737 64.999 63.200 0.103 0.000 1.081 76 S HN 0.837 nan 8.310 nan 0.000 0.476 77 Y N 1.653 122.011 120.300 0.096 0.000 2.386 77 Y HA 0.420 4.969 4.550 -0.003 0.000 0.334 77 Y C -1.506 174.457 175.900 0.106 0.000 1.002 77 Y CA -1.119 57.037 58.100 0.095 0.000 1.068 77 Y CB 1.131 39.653 38.460 0.103 0.000 1.203 77 Y HN 0.511 nan 8.280 nan 0.000 0.443 78 D N 4.778 124.903 120.400 -0.458 0.000 2.325 78 D HA 0.444 5.083 4.640 -0.003 0.000 0.251 78 D C -1.084 174.880 176.300 -0.560 0.000 1.196 78 D CA 0.565 54.354 54.000 -0.351 0.000 0.866 78 D CB 1.583 42.241 40.800 -0.236 0.000 1.101 78 D HN 0.380 nan 8.370 nan 0.000 0.476 79 V N 2.383 122.180 119.914 -0.194 0.000 3.023 79 V HA 0.200 4.319 4.120 -0.003 0.000 0.294 79 V C -1.840 174.316 176.094 0.103 0.000 1.324 79 V CA -0.876 61.375 62.300 -0.082 0.000 0.979 79 V CB 2.604 34.450 31.823 0.038 0.000 1.093 79 V HN 0.350 nan 8.190 nan 0.000 0.434 80 D N 5.140 125.583 120.400 0.071 0.000 2.428 80 D HA 0.323 4.962 4.640 -0.003 0.000 0.221 80 D C 0.985 177.335 176.300 0.083 0.000 1.123 80 D CA -0.111 53.953 54.000 0.108 0.000 0.869 80 D CB 1.211 42.027 40.800 0.027 0.000 1.032 80 D HN 0.571 nan 8.370 nan 0.000 0.506 81 L N 2.509 123.797 121.223 0.107 0.000 2.465 81 L HA -0.064 4.275 4.340 -0.003 0.000 0.224 81 L C 1.274 178.163 176.870 0.031 0.000 1.145 81 L CA 0.341 55.190 54.840 0.015 0.000 0.834 81 L CB 0.009 41.953 42.059 -0.191 0.000 0.944 81 L HN 0.301 nan 8.230 nan 0.000 0.451 82 D N 0.386 120.744 120.400 -0.070 0.000 2.178 82 D HA -0.141 4.497 4.640 -0.003 0.000 0.201 82 D C 1.455 177.548 176.300 -0.345 0.000 0.980 82 D CA 1.001 54.741 54.000 -0.432 0.000 0.842 82 D CB -0.073 40.443 40.800 -0.474 0.000 0.948 82 D HN 0.295 nan 8.370 nan 0.000 0.472 83 N N -0.088 118.533 118.700 -0.133 0.000 2.314 83 N HA -0.015 4.723 4.740 -0.003 0.000 0.200 83 N C 1.385 176.914 175.510 0.032 0.000 1.135 83 N CA 0.080 53.097 53.050 -0.055 0.000 0.835 83 N CB 1.381 39.845 38.487 -0.038 0.000 0.989 83 N HN 0.212 nan 8.380 nan 0.000 0.478 84 V N -1.633 118.324 119.914 0.071 0.000 3.137 84 V HA 0.331 4.450 4.120 -0.003 0.000 0.236 84 V C 0.409 176.605 176.094 0.170 0.000 1.260 84 V CA 0.110 62.479 62.300 0.116 0.000 1.244 84 V CB 0.290 32.181 31.823 0.113 0.000 1.016 84 V HN -0.067 nan 8.190 nan 0.000 0.477 85 L N 3.206 124.570 121.223 0.235 0.000 2.375 85 L HA 0.498 4.836 4.340 -0.003 0.000 0.271 85 L C -2.063 175.077 176.870 0.449 0.000 1.107 85 L CA -1.889 53.125 54.840 0.291 0.000 0.806 85 L CB 1.309 43.541 42.059 0.289 0.000 1.146 85 L HN 0.217 nan 8.230 nan 0.000 0.447 86 P HA 0.007 nan 4.420 nan 0.000 0.274 86 P C 0.062 177.357 177.300 -0.007 0.000 1.256 86 P CA -0.319 62.928 63.100 0.246 0.000 0.795 86 P CB 0.848 32.630 31.700 0.136 0.000 1.038 87 E N 0.298 120.249 120.200 -0.415 0.000 2.110 87 E HA -0.131 4.218 4.350 -0.003 0.000 0.193 87 E C -0.341 175.837 176.600 -0.702 0.000 0.988 87 E CA 0.904 56.496 56.400 -1.347 0.000 0.804 87 E CB 0.013 28.944 29.700 -1.281 0.000 0.745 87 E HN 0.401 nan 8.360 nan 0.000 0.458 88 W N 0.464 121.574 121.300 -0.316 0.000 2.573 88 W HA 0.412 5.071 4.660 -0.002 0.000 0.326 88 W C -0.500 175.954 176.519 -0.109 0.000 1.049 88 W CA -0.784 56.445 57.345 -0.194 0.000 1.220 88 W CB 1.662 30.990 29.460 -0.221 0.000 1.373 88 W HN -0.147 nan 8.180 nan 0.000 0.507 89 V N 0.170 120.189 119.914 0.174 0.000 3.181 89 V HA 0.691 4.810 4.120 -0.003 0.000 0.308 89 V C -0.746 175.390 176.094 0.070 0.000 1.214 89 V CA -1.798 60.548 62.300 0.077 0.000 1.053 89 V CB 2.137 33.963 31.823 0.004 0.000 1.069 89 V HN 0.589 nan 8.190 nan 0.000 0.441 90 R N 0.263 120.759 120.500 -0.008 0.000 2.778 90 R HA 0.867 5.206 4.340 -0.003 0.000 0.277 90 R C -1.047 175.134 176.300 -0.198 0.000 0.977 90 R CA -0.578 55.495 56.100 -0.045 0.000 0.950 90 R CB 2.255 32.531 30.300 -0.041 0.000 1.165 90 R HN 1.026 nan 8.270 nan 0.000 0.474 91 V N -1.323 118.467 119.914 -0.208 0.000 2.715 91 V HA 1.012 5.130 4.120 -0.003 0.000 0.310 91 V C -0.085 175.867 176.094 -0.237 0.000 1.054 91 V CA -0.412 61.662 62.300 -0.377 0.000 0.928 91 V CB 1.679 33.240 31.823 -0.436 0.000 1.007 91 V HN 0.922 nan 8.190 nan 0.000 0.437 92 G N 2.236 110.607 108.800 -0.714 0.000 2.548 92 G HA2 0.624 4.583 3.960 -0.003 0.000 0.301 92 G HA3 0.624 4.583 3.960 -0.003 0.000 0.301 92 G C -1.976 172.428 174.900 -0.826 0.000 1.349 92 G CA -0.994 43.700 45.100 -0.677 0.000 0.792 92 G HN 0.896 nan 8.290 nan 0.000 0.481 93 L N 0.424 121.293 121.223 -0.590 0.000 2.362 93 L HA 0.780 5.118 4.340 -0.003 0.000 0.271 93 L C -0.056 176.762 176.870 -0.086 0.000 1.002 93 L CA -0.873 53.690 54.840 -0.462 0.000 0.818 93 L CB 2.216 43.767 42.059 -0.847 0.000 1.298 93 L HN 0.549 nan 8.230 nan 0.000 0.420 94 S N 1.176 116.828 115.700 -0.081 0.000 2.548 94 S HA 0.953 5.422 4.470 -0.003 0.000 0.286 94 S C -1.104 173.399 174.600 -0.160 0.000 1.098 94 S CA -0.207 57.913 58.200 -0.134 0.000 0.930 94 S CB 1.994 65.019 63.200 -0.290 0.000 1.070 94 S HN 0.787 nan 8.310 nan 0.000 0.480 95 A N 1.753 124.489 122.820 -0.139 0.000 2.599 95 A HA 0.930 5.248 4.320 -0.003 0.000 0.290 95 A C -0.843 176.694 177.584 -0.080 0.000 1.101 95 A CA -0.388 51.590 52.037 -0.098 0.000 0.674 95 A CB 1.245 20.199 19.000 -0.077 0.000 1.277 95 A HN 1.612 nan 8.150 nan 0.000 0.419 96 S N -0.930 114.743 115.700 -0.045 0.000 2.588 96 S HA 0.901 5.370 4.470 -0.003 0.000 0.269 96 S C -0.463 174.129 174.600 -0.014 0.000 1.157 96 S CA 0.145 58.322 58.200 -0.039 0.000 0.824 96 S CB 1.338 64.511 63.200 -0.045 0.000 1.126 96 S HN 2.252 nan 8.310 nan 0.000 0.464 97 T N -2.148 112.392 114.554 -0.023 0.000 2.838 97 T HA 0.941 5.289 4.350 -0.003 0.000 0.292 97 T C 0.374 175.043 174.700 -0.050 0.000 1.113 97 T CA -0.207 61.880 62.100 -0.021 0.000 1.008 97 T CB 1.206 70.067 68.868 -0.011 0.000 1.259 97 T HN 1.433 nan 8.240 nan 0.000 0.520 98 G N -0.289 108.464 108.800 -0.078 0.000 3.418 98 G HA2 0.459 4.417 3.960 -0.003 0.000 0.179 98 G HA3 0.459 4.417 3.960 -0.003 0.000 0.179 98 G C 0.173 174.978 174.900 -0.158 0.000 1.212 98 G CA -0.523 44.511 45.100 -0.111 0.000 0.935 98 G HN 0.619 nan 8.290 nan 0.000 0.716 99 L N 0.021 121.100 121.223 -0.240 0.000 2.141 99 L HA 0.262 4.601 4.340 -0.003 0.000 0.209 99 L C 0.451 176.966 176.870 -0.592 0.000 1.094 99 L CA 1.097 55.692 54.840 -0.408 0.000 0.763 99 L CB -0.534 41.206 42.059 -0.531 0.000 0.908 99 L HN 0.306 nan 8.230 nan 0.000 0.437 100 Y N -0.772 119.413 120.300 -0.191 0.000 2.534 100 Y HA 0.536 5.085 4.550 -0.002 0.000 0.329 100 Y C 0.327 176.179 175.900 -0.081 0.000 1.154 100 Y CA -1.217 56.813 58.100 -0.116 0.000 1.192 100 Y CB 1.047 39.430 38.460 -0.127 0.000 1.275 100 Y HN -0.101 nan 8.280 nan 0.000 0.491 101 K N 0.130 120.625 120.400 0.160 0.000 2.522 101 K HA 0.769 5.087 4.320 -0.003 0.000 0.275 101 K C -1.833 174.831 176.600 0.106 0.000 1.006 101 K CA -1.018 55.321 56.287 0.087 0.000 0.890 101 K CB 3.311 35.834 32.500 0.038 0.000 1.475 101 K HN 0.765 nan 8.250 nan 0.000 0.441 102 E N -0.144 120.105 120.200 0.083 0.000 2.396 102 E HA 0.164 4.513 4.350 -0.003 0.000 0.280 102 E C -1.292 175.353 176.600 0.077 0.000 1.065 102 E CA -1.015 55.439 56.400 0.091 0.000 0.831 102 E CB 1.375 31.146 29.700 0.118 0.000 1.272 102 E HN 0.725 nan 8.360 nan 0.000 0.443 103 T N -0.178 114.426 114.554 0.084 0.000 2.918 103 T HA 0.332 4.680 4.350 -0.003 0.000 0.302 103 T C -0.094 174.668 174.700 0.104 0.000 1.045 103 T CA -0.524 61.623 62.100 0.079 0.000 1.114 103 T CB 0.131 69.048 68.868 0.082 0.000 0.965 103 T HN 0.524 nan 8.240 nan 0.000 0.540 104 N N 1.142 119.888 118.700 0.077 0.000 2.813 104 N HA 0.266 5.005 4.740 -0.003 0.000 0.282 104 N C -1.116 174.436 175.510 0.069 0.000 1.748 104 N CA -0.527 52.573 53.050 0.083 0.000 0.860 104 N CB 1.032 39.534 38.487 0.026 0.000 1.204 104 N HN 0.586 nan 8.380 nan 0.000 0.490 105 T N 1.588 116.219 114.554 0.128 0.000 2.771 105 T HA 0.333 4.681 4.350 -0.003 0.000 0.291 105 T C 0.193 174.996 174.700 0.172 0.000 0.954 105 T CA -0.248 61.916 62.100 0.107 0.000 1.045 105 T CB 0.960 69.901 68.868 0.122 0.000 0.917 105 T HN 0.121 nan 8.240 nan 0.000 0.484 106 I N 4.659 125.283 120.570 0.090 0.000 2.321 106 I HA 0.226 4.394 4.170 -0.003 0.000 0.291 106 I C 0.529 176.822 176.117 0.293 0.000 0.998 106 I CA -0.570 60.848 61.300 0.196 0.000 1.227 106 I CB 1.367 39.385 38.000 0.031 0.000 1.368 106 I HN 0.542 nan 8.210 nan 0.000 0.466 107 L N 4.520 125.977 121.223 0.390 0.000 2.298 107 L HA 0.091 4.430 4.340 -0.003 0.000 0.209 107 L C 0.849 178.021 176.870 0.504 0.000 1.084 107 L CA 0.794 55.869 54.840 0.391 0.000 0.816 107 L CB -0.218 41.985 42.059 0.240 0.000 0.967 107 L HN 0.813 nan 8.230 nan 0.000 0.460 108 S N -3.117 112.920 115.700 0.562 0.000 2.587 108 S HA 0.554 5.022 4.470 -0.003 0.000 0.269 108 S C -2.062 172.965 174.600 0.712 0.000 1.154 108 S CA -0.814 57.685 58.200 0.498 0.000 0.824 108 S CB 1.723 65.091 63.200 0.279 0.000 1.118 108 S HN 0.086 nan 8.310 nan 0.000 0.462 109 W N 2.019 123.583 121.300 0.440 0.000 3.624 109 W HA 0.678 5.337 4.660 -0.003 0.000 0.312 109 W C -1.449 175.271 176.519 0.334 0.000 1.203 109 W CA -0.212 57.436 57.345 0.506 0.000 1.225 109 W CB 1.460 31.354 29.460 0.723 0.000 1.321 109 W HN 1.330 nan 8.180 nan 0.000 0.506 110 S N 4.772 120.567 115.700 0.158 0.000 2.570 110 S HA 0.893 5.362 4.470 -0.003 0.000 0.286 110 S C -1.612 172.716 174.600 -0.454 0.000 1.099 110 S CA -0.637 57.378 58.200 -0.309 0.000 0.913 110 S CB 2.645 65.782 63.200 -0.106 0.000 1.085 110 S HN 0.748 nan 8.310 nan 0.000 0.480 111 F N 0.645 119.909 119.950 -1.143 0.000 2.608 111 F HA 0.691 5.216 4.527 -0.002 0.000 0.309 111 F C -1.326 174.117 175.800 -0.595 0.000 1.103 111 F CA -0.073 57.398 58.000 -0.881 0.000 0.954 111 F CB 2.158 40.413 39.000 -1.240 0.000 1.267 111 F HN 0.715 nan 8.300 nan 0.000 0.444 112 T N 3.523 117.440 114.554 -1.061 0.000 2.879 112 T HA 0.529 4.878 4.350 -0.003 0.000 0.290 112 T C -1.149 173.028 174.700 -0.872 0.000 0.993 112 T CA -0.760 60.929 62.100 -0.686 0.000 0.975 112 T CB 1.346 69.996 68.868 -0.363 0.000 0.981 112 T HN 0.680 nan 8.240 nan 0.000 0.439 113 S N 3.258 118.658 115.700 -0.500 0.000 2.503 113 S HA 0.800 5.268 4.470 -0.003 0.000 0.301 113 S C -1.015 173.558 174.600 -0.044 0.000 1.087 113 S CA -1.024 57.090 58.200 -0.144 0.000 1.042 113 S CB 1.743 65.032 63.200 0.150 0.000 1.043 113 S HN 0.575 nan 8.310 nan 0.000 0.489 114 K N 1.789 122.179 120.400 -0.016 0.000 2.468 114 K HA 0.509 4.827 4.320 -0.003 0.000 0.252 114 K C -1.535 175.060 176.600 -0.007 0.000 0.932 114 K CA -0.603 55.672 56.287 -0.021 0.000 0.794 114 K CB 2.126 34.596 32.500 -0.050 0.000 1.241 114 K HN 0.586 nan 8.250 nan 0.000 0.428 115 L N 3.110 124.318 121.223 -0.025 0.000 2.319 115 L HA 0.458 4.797 4.340 -0.003 0.000 0.281 115 L C -0.632 176.224 176.870 -0.024 0.000 1.005 115 L CA -0.754 54.063 54.840 -0.039 0.000 0.828 115 L CB 1.299 43.295 42.059 -0.106 0.000 1.227 115 L HN 0.389 nan 8.230 nan 0.000 0.415 116 K N 1.992 122.383 120.400 -0.015 0.000 2.244 116 K HA 0.605 4.924 4.320 -0.003 0.000 0.260 116 K C -0.671 175.925 176.600 -0.007 0.000 0.951 116 K CA -0.324 55.959 56.287 -0.007 0.000 0.826 116 K CB 2.316 34.813 32.500 -0.004 0.000 1.108 116 K HN 0.427 nan 8.250 nan 0.000 0.433 117 S N 0.614 116.311 115.700 -0.005 0.000 2.726 117 S HA 0.091 4.559 4.470 -0.003 0.000 0.308 117 S C 1.067 175.662 174.600 -0.008 0.000 1.115 117 S CA -0.869 57.328 58.200 -0.005 0.000 0.965 117 S CB 1.094 64.293 63.200 -0.001 0.000 1.145 117 S HN 0.896 nan 8.310 nan 0.000 0.532 118 N N 0.920 119.617 118.700 -0.005 0.000 2.200 118 N HA -0.267 4.472 4.740 -0.003 0.000 0.199 118 N C 0.864 176.364 175.510 -0.018 0.000 0.987 118 N CA 1.917 54.963 53.050 -0.008 0.000 0.908 118 N CB -0.410 38.076 38.487 -0.001 0.000 1.035 118 N HN 0.461 nan 8.380 nan 0.000 0.481 119 S N -0.960 114.726 115.700 -0.022 0.000 2.448 119 S HA 0.323 4.791 4.470 -0.003 0.000 0.271 119 S C 0.700 175.261 174.600 -0.065 0.000 1.145 119 S CA -0.523 57.654 58.200 -0.039 0.000 1.022 119 S CB 0.200 63.381 63.200 -0.033 0.000 1.202 119 S HN 0.187 nan 8.310 nan 0.000 0.479 120 T N 1.968 116.460 114.554 -0.104 0.000 2.914 120 T HA -0.032 4.316 4.350 -0.003 0.000 0.412 120 T C 0.719 175.305 174.700 -0.190 0.000 1.085 120 T CA 0.506 62.477 62.100 -0.216 0.000 1.115 120 T CB -0.648 68.054 68.868 -0.277 0.000 1.248 120 T HN 0.753 nan 8.240 nan 0.000 0.513 121 H N 0.808 119.866 119.070 -0.021 0.000 3.792 121 H HA 0.260 4.815 4.556 -0.003 0.000 0.216 121 H C 0.135 175.450 175.328 -0.021 0.000 1.525 121 H CA -0.292 55.741 56.048 -0.025 0.000 1.309 121 H CB -1.021 28.722 29.762 -0.032 0.000 1.540 121 H HN 0.530 nan 8.280 nan 0.000 0.711 122 E N 0.605 120.824 120.200 0.031 0.000 2.222 122 E HA 0.625 4.974 4.350 -0.003 0.000 0.272 122 E C -0.698 175.914 176.600 0.020 0.000 0.982 122 E CA -0.943 55.472 56.400 0.025 0.000 0.842 122 E CB 1.807 31.509 29.700 0.003 0.000 1.144 122 E HN 0.146 nan 8.360 nan 0.000 0.397 123 T N 2.046 116.613 114.554 0.021 0.000 3.087 123 T HA 0.359 4.707 4.350 -0.003 0.000 0.351 123 T C -1.303 173.409 174.700 0.020 0.000 1.520 123 T CA -1.053 61.056 62.100 0.016 0.000 1.111 123 T CB 0.843 69.722 68.868 0.018 0.000 1.353 123 T HN 0.476 nan 8.240 nan 0.000 0.481 124 N N 1.203 119.911 118.700 0.013 0.000 2.473 124 N HA 0.843 5.581 4.740 -0.003 0.000 0.291 124 N C -0.695 174.829 175.510 0.024 0.000 1.083 124 N CA -0.531 52.538 53.050 0.031 0.000 0.951 124 N CB 1.745 40.256 38.487 0.040 0.000 1.164 124 N HN 0.964 nan 8.380 nan 0.000 0.480 125 A N 0.827 123.674 122.820 0.045 0.000 2.594 125 A HA 0.711 5.029 4.320 -0.003 0.000 0.295 125 A C -1.797 175.834 177.584 0.079 0.000 1.071 125 A CA -0.555 51.504 52.037 0.037 0.000 0.685 125 A CB 1.213 20.216 19.000 0.005 0.000 1.285 125 A HN 0.518 nan 8.150 nan 0.000 0.405 126 L N 1.400 122.673 121.223 0.083 0.000 2.409 126 L HA 0.807 5.146 4.340 -0.003 0.000 0.272 126 L C -1.153 175.750 176.870 0.055 0.000 0.980 126 L CA -0.102 54.810 54.840 0.121 0.000 0.826 126 L CB 1.922 44.114 42.059 0.222 0.000 1.268 126 L HN 0.945 nan 8.230 nan 0.000 0.407 127 H N 4.392 123.401 119.070 -0.102 0.000 2.759 127 H HA 0.712 5.266 4.556 -0.002 0.000 0.354 127 H C -1.757 173.425 175.328 -0.242 0.000 1.074 127 H CA -0.740 55.157 56.048 -0.251 0.000 1.226 127 H CB 1.315 30.948 29.762 -0.215 0.000 1.648 127 H HN 0.487 nan 8.280 nan 0.000 0.529 128 F N 3.447 122.842 119.950 -0.926 0.000 2.576 128 F HA 0.710 5.236 4.527 -0.002 0.000 0.313 128 F C -1.881 173.204 175.800 -1.191 0.000 1.078 128 F CA -1.334 56.006 58.000 -1.101 0.000 0.921 128 F CB 1.058 39.315 39.000 -1.238 0.000 1.232 128 F HN 0.457 nan 8.300 nan 0.000 0.459 129 V N 3.175 122.607 119.914 -0.805 0.000 2.851 129 V HA 0.666 4.784 4.120 -0.003 0.000 0.307 129 V C -2.190 173.574 176.094 -0.550 0.000 1.129 129 V CA -0.812 61.131 62.300 -0.596 0.000 0.932 129 V CB 1.939 33.557 31.823 -0.341 0.000 1.024 129 V HN 0.704 nan 8.190 nan 0.000 0.426 130 F N 6.023 125.915 119.950 -0.098 0.000 2.403 130 F HA 0.595 5.121 4.527 -0.002 0.000 0.355 130 F C 1.115 176.753 175.800 -0.271 0.000 1.119 130 F CA -0.690 57.134 58.000 -0.294 0.000 1.007 130 F CB 1.588 40.193 39.000 -0.658 0.000 1.194 130 F HN 0.490 nan 8.300 nan 0.000 0.443 131 N N 1.152 119.832 118.700 -0.034 0.000 2.282 131 N HA 0.055 4.793 4.740 -0.003 0.000 0.185 131 N C -0.235 175.275 175.510 -0.000 0.000 1.099 131 N CA 0.388 53.444 53.050 0.010 0.000 0.878 131 N CB 0.537 39.044 38.487 0.033 0.000 0.993 131 N HN 0.515 nan 8.380 nan 0.000 0.481 132 Q N 0.057 119.816 119.800 -0.068 0.000 2.289 132 Q HA 0.327 4.666 4.340 -0.003 0.000 0.270 132 Q C -1.218 174.721 176.000 -0.102 0.000 1.038 132 Q CA -0.424 55.374 55.803 -0.008 0.000 0.812 132 Q CB 1.531 30.297 28.738 0.047 0.000 1.300 132 Q HN -0.020 nan 8.270 nan 0.000 0.427 133 F N 0.375 120.386 119.950 0.102 0.000 2.379 133 F HA 0.441 4.966 4.527 -0.002 0.000 0.332 133 F C 0.988 176.801 175.800 0.022 0.000 1.096 133 F CA -0.196 57.823 58.000 0.031 0.000 1.105 133 F CB 1.380 40.373 39.000 -0.012 0.000 1.189 133 F HN 0.210 nan 8.300 nan 0.000 0.515 134 S N 1.777 117.582 115.700 0.174 0.000 2.654 134 S HA 0.206 4.675 4.470 -0.003 0.000 0.283 134 S C 1.129 175.779 174.600 0.083 0.000 1.180 134 S CA -0.909 57.354 58.200 0.105 0.000 1.021 134 S CB 1.731 64.971 63.200 0.066 0.000 1.018 134 S HN 0.543 nan 8.310 nan 0.000 0.532 135 K N 1.063 121.497 120.400 0.056 0.000 2.063 135 K HA -0.126 4.192 4.320 -0.003 0.000 0.208 135 K C 0.211 176.822 176.600 0.019 0.000 1.048 135 K CA 1.504 57.811 56.287 0.034 0.000 0.928 135 K CB -0.192 32.324 32.500 0.027 0.000 0.713 135 K HN 0.663 nan 8.250 nan 0.000 0.442 136 D N 0.760 121.170 120.400 0.016 0.000 2.458 136 D HA 0.027 4.666 4.640 -0.003 0.000 0.258 136 D C -1.099 175.201 176.300 -0.000 0.000 1.134 136 D CA -0.323 53.679 54.000 0.003 0.000 0.915 136 D CB 0.687 41.486 40.800 -0.003 0.000 1.028 136 D HN -0.173 nan 8.370 nan 0.000 0.508 137 Q N 3.069 122.869 119.800 -0.000 0.000 2.490 137 Q HA 0.195 4.534 4.340 -0.003 0.000 0.226 137 Q C 0.690 176.669 176.000 -0.034 0.000 1.132 137 Q CA -0.090 55.709 55.803 -0.007 0.000 0.928 137 Q CB 0.665 29.402 28.738 -0.003 0.000 1.299 137 Q HN 0.307 nan 8.270 nan 0.000 0.528 138 K N 1.601 121.966 120.400 -0.058 0.000 2.283 138 K HA -0.106 4.212 4.320 -0.003 0.000 0.202 138 K C 0.189 176.649 176.600 -0.232 0.000 1.048 138 K CA 1.261 57.473 56.287 -0.126 0.000 0.948 138 K CB 0.363 32.772 32.500 -0.152 0.000 0.742 138 K HN 0.650 nan 8.250 nan 0.000 0.458 139 D N 0.121 120.419 120.400 -0.170 0.000 2.325 139 D HA 0.022 4.660 4.640 -0.003 0.000 0.225 139 D C 0.143 176.359 176.300 -0.141 0.000 1.096 139 D CA 0.089 53.939 54.000 -0.250 0.000 0.844 139 D CB -0.052 40.668 40.800 -0.133 0.000 0.925 139 D HN 0.032 nan 8.370 nan 0.000 0.513 140 L N 0.603 121.808 121.223 -0.029 0.000 2.362 140 L HA 0.448 4.787 4.340 -0.003 0.000 0.275 140 L C -0.294 176.610 176.870 0.057 0.000 0.998 140 L CA -1.061 53.790 54.840 0.019 0.000 0.820 140 L CB 2.483 44.539 42.059 -0.006 0.000 1.270 140 L HN -0.187 nan 8.230 nan 0.000 0.415 141 I N 4.730 125.324 120.570 0.038 0.000 2.291 141 I HA 0.210 4.379 4.170 -0.003 0.000 0.292 141 I C -0.225 175.890 176.117 -0.004 0.000 1.064 141 I CA -0.181 61.120 61.300 0.002 0.000 1.269 141 I CB 0.567 38.524 38.000 -0.072 0.000 1.418 141 I HN 0.309 nan 8.210 nan 0.000 0.485 142 L N 7.417 128.632 121.223 -0.014 0.000 2.290 142 L HA 0.394 4.732 4.340 -0.003 0.000 0.284 142 L C -0.035 176.813 176.870 -0.036 0.000 1.078 142 L CA -0.324 54.496 54.840 -0.033 0.000 0.815 142 L CB 0.578 42.611 42.059 -0.043 0.000 1.162 142 L HN 0.596 nan 8.230 nan 0.000 0.435 143 Q N 1.524 121.299 119.800 -0.042 0.000 2.387 143 Q HA 0.615 4.954 4.340 -0.003 0.000 0.273 143 Q C 0.538 176.503 176.000 -0.058 0.000 1.089 143 Q CA -0.193 55.581 55.803 -0.048 0.000 0.824 143 Q CB 2.451 31.162 28.738 -0.046 0.000 1.367 143 Q HN 0.808 nan 8.270 nan 0.000 0.443 144 G N 1.903 110.668 108.800 -0.058 0.000 2.583 144 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.292 144 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.292 144 G C -0.034 174.833 174.900 -0.055 0.000 1.203 144 G CA 0.434 45.498 45.100 -0.060 0.000 0.987 144 G HN 0.743 nan 8.290 nan 0.000 0.554 145 D N 1.992 122.357 120.400 -0.058 0.000 2.340 145 D HA 0.443 5.082 4.640 -0.003 0.000 0.220 145 D C 1.425 177.689 176.300 -0.059 0.000 1.039 145 D CA 0.885 54.853 54.000 -0.053 0.000 0.866 145 D CB -0.177 40.593 40.800 -0.049 0.000 0.913 145 D HN 0.860 nan 8.370 nan 0.000 0.523 146 A N 1.083 123.861 122.820 -0.070 0.000 2.520 146 A HA 0.411 4.730 4.320 -0.003 0.000 0.245 146 A C 0.781 178.317 177.584 -0.080 0.000 1.072 146 A CA 0.135 52.119 52.037 -0.087 0.000 0.761 146 A CB 0.016 18.956 19.000 -0.100 0.000 1.004 146 A HN 0.161 nan 8.150 nan 0.000 0.499 147 T N -0.474 114.027 114.554 -0.090 0.000 2.896 147 T HA 0.774 5.122 4.350 -0.003 0.000 0.297 147 T C -0.191 174.447 174.700 -0.105 0.000 1.108 147 T CA -0.106 61.948 62.100 -0.077 0.000 1.004 147 T CB 1.488 70.326 68.868 -0.051 0.000 1.159 147 T HN 1.064 nan 8.240 nan 0.000 0.499 148 T N -1.615 112.891 114.554 -0.080 0.000 2.950 148 T HA 0.913 5.261 4.350 -0.003 0.000 0.288 148 T C 0.402 175.094 174.700 -0.014 0.000 1.035 148 T CA -0.398 61.661 62.100 -0.068 0.000 1.028 148 T CB 1.229 70.081 68.868 -0.026 0.000 1.109 148 T HN 1.993 nan 8.240 nan 0.000 0.514 149 G N -0.066 108.746 108.800 0.021 0.000 2.317 149 G HA2 0.384 4.342 3.960 -0.003 0.000 0.445 149 G HA3 0.384 4.342 3.960 -0.003 0.000 0.445 149 G C 0.457 175.384 174.900 0.046 0.000 1.486 149 G CA 0.288 45.413 45.100 0.042 0.000 0.991 149 G HN 2.180 nan 8.290 nan 0.000 0.660 150 T N -2.391 112.193 114.554 0.050 0.000 9.796 150 T HA -0.454 3.894 4.350 -0.003 0.000 0.417 150 T C 1.322 176.057 174.700 0.058 0.000 1.454 150 T CA 3.297 65.427 62.100 0.049 0.000 2.454 150 T CB -1.570 67.319 68.868 0.035 0.000 2.957 150 T HN 2.210 nan 8.240 nan 0.000 1.185 151 D N 1.630 122.069 120.400 0.065 0.000 2.339 151 D HA 0.377 5.015 4.640 -0.003 0.000 0.217 151 D C 1.795 178.159 176.300 0.106 0.000 1.050 151 D CA 0.900 54.944 54.000 0.074 0.000 0.856 151 D CB -0.632 40.208 40.800 0.066 0.000 0.922 151 D HN 1.558 nan 8.370 nan 0.000 0.518 152 G N -0.136 108.743 108.800 0.131 0.000 2.159 152 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.256 152 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.256 152 G C -0.061 175.030 174.900 0.317 0.000 0.977 152 G CA -0.023 45.190 45.100 0.189 0.000 0.652 152 G HN 0.425 nan 8.290 nan 0.000 0.531 153 N N -0.578 118.265 118.700 0.238 0.000 2.432 153 N HA 0.688 5.427 4.740 -0.003 0.000 0.292 153 N C -0.621 174.863 175.510 -0.044 0.000 1.193 153 N CA -0.700 52.480 53.050 0.217 0.000 0.878 153 N CB 1.770 40.334 38.487 0.129 0.000 1.252 153 N HN 0.303 nan 8.380 nan 0.000 0.520 154 L N 1.113 122.109 121.223 -0.379 0.000 2.280 154 L HA 0.353 4.692 4.340 -0.003 0.000 0.287 154 L C -0.454 176.257 176.870 -0.265 0.000 1.023 154 L CA -0.265 54.233 54.840 -0.570 0.000 0.819 154 L CB 0.546 41.896 42.059 -1.181 0.000 1.212 154 L HN 0.292 nan 8.230 nan 0.000 0.420 155 E N 6.114 126.213 120.200 -0.167 0.000 2.001 155 E HA 0.134 4.482 4.350 -0.003 0.000 0.279 155 E C 0.872 177.407 176.600 -0.108 0.000 1.045 155 E CA -0.036 56.308 56.400 -0.094 0.000 0.833 155 E CB 1.333 31.002 29.700 -0.052 0.000 1.077 155 E HN 0.780 nan 8.360 nan 0.000 0.397 156 L N 1.632 122.792 121.223 -0.106 0.000 2.093 156 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 156 L C 1.339 178.159 176.870 -0.083 0.000 1.085 156 L CA 1.189 55.959 54.840 -0.116 0.000 0.755 156 L CB -0.139 41.842 42.059 -0.131 0.000 0.904 156 L HN 0.411 nan 8.230 nan 0.000 0.435 157 T N -3.358 111.162 114.554 -0.056 0.000 2.930 157 T HA 0.461 4.810 4.350 -0.003 0.000 0.290 157 T C -0.217 174.464 174.700 -0.031 0.000 1.052 157 T CA -0.944 61.130 62.100 -0.043 0.000 1.017 157 T CB 2.141 70.991 68.868 -0.030 0.000 1.137 157 T HN -0.126 nan 8.240 nan 0.000 0.511 158 R N 0.132 120.615 120.500 -0.029 0.000 2.570 158 R HA 0.512 4.851 4.340 -0.003 0.000 0.277 158 R C -1.046 175.247 176.300 -0.013 0.000 1.039 158 R CA 0.032 56.118 56.100 -0.024 0.000 1.065 158 R CB 0.082 30.367 30.300 -0.025 0.000 0.964 158 R HN 0.564 nan 8.270 nan 0.000 0.428 159 V N 3.993 123.901 119.914 -0.010 0.000 2.638 159 V HA 0.290 4.409 4.120 -0.003 0.000 0.306 159 V C -0.305 175.788 176.094 -0.002 0.000 1.052 159 V CA -0.730 61.570 62.300 -0.000 0.000 0.885 159 V CB 1.963 33.789 31.823 0.005 0.000 0.999 159 V HN 1.053 nan 8.190 nan 0.000 0.424 160 S N 2.808 118.508 115.700 0.000 0.000 2.624 160 S HA 0.192 4.660 4.470 -0.003 0.000 0.263 160 S C 1.558 176.160 174.600 0.002 0.000 1.287 160 S CA 0.098 58.297 58.200 -0.001 0.000 0.990 160 S CB 1.200 64.399 63.200 -0.002 0.000 0.950 160 S HN 1.050 nan 8.310 nan 0.000 0.561 161 S N 1.287 116.987 115.700 0.001 0.000 2.374 161 S HA -0.255 4.214 4.470 -0.003 0.000 0.227 161 S C 1.425 176.029 174.600 0.006 0.000 1.037 161 S CA 1.342 59.544 58.200 0.003 0.000 1.024 161 S CB -1.145 62.056 63.200 0.002 0.000 0.861 161 S HN 0.939 nan 8.310 nan 0.000 0.456 162 N N 1.711 120.415 118.700 0.006 0.000 2.413 162 N HA 0.141 4.879 4.740 -0.003 0.000 0.207 162 N C 1.118 176.635 175.510 0.012 0.000 1.206 162 N CA 0.754 53.809 53.050 0.009 0.000 0.832 162 N CB -0.516 37.975 38.487 0.007 0.000 1.037 162 N HN 0.702 nan 8.380 nan 0.000 0.467 163 G N -0.374 108.434 108.800 0.013 0.000 2.184 163 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.264 163 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.264 163 G C -0.064 174.847 174.900 0.019 0.000 0.975 163 G CA 0.539 45.650 45.100 0.017 0.000 0.642 163 G HN 0.785 nan 8.290 nan 0.000 0.536 164 S N 1.768 117.477 115.700 0.016 0.000 2.525 164 S HA 0.707 5.175 4.470 -0.003 0.000 0.278 164 S C -1.943 172.666 174.600 0.016 0.000 1.234 164 S CA -0.987 57.224 58.200 0.018 0.000 1.058 164 S CB 2.131 65.339 63.200 0.014 0.000 0.983 164 S HN 0.238 nan 8.310 nan 0.000 0.495 165 P HA 0.205 nan 4.420 nan 0.000 0.275 165 P C -0.939 176.367 177.300 0.009 0.000 1.228 165 P CA -0.344 62.767 63.100 0.018 0.000 0.786 165 P CB 0.567 32.287 31.700 0.032 0.000 0.927 166 Q N 0.807 120.606 119.800 -0.002 0.000 2.215 166 Q HA 0.556 4.894 4.340 -0.003 0.000 0.256 166 Q C 0.735 176.723 176.000 -0.020 0.000 0.972 166 Q CA -0.505 55.290 55.803 -0.013 0.000 0.889 166 Q CB 1.180 29.907 28.738 -0.018 0.000 1.281 166 Q HN 0.556 nan 8.270 nan 0.000 0.456 167 G N -0.477 108.302 108.800 -0.034 0.000 2.547 167 G HA2 0.297 4.255 3.960 -0.003 0.000 0.291 167 G HA3 0.297 4.255 3.960 -0.003 0.000 0.291 167 G C -0.095 174.774 174.900 -0.052 0.000 1.211 167 G CA -0.350 44.720 45.100 -0.051 0.000 0.950 167 G HN 0.584 nan 8.290 nan 0.000 0.504 168 S N -1.672 113.991 115.700 -0.062 0.000 3.486 168 S HA -0.182 4.287 4.470 -0.003 0.000 0.371 168 S C 0.591 175.162 174.600 -0.048 0.000 1.001 168 S CA 0.918 59.084 58.200 -0.057 0.000 1.164 168 S CB -1.147 62.019 63.200 -0.057 0.000 0.911 168 S HN 1.017 nan 8.310 nan 0.000 0.472 169 S N -0.183 115.490 115.700 -0.045 0.000 2.549 169 S HA 0.818 5.287 4.470 -0.003 0.000 0.297 169 S C -0.618 173.951 174.600 -0.051 0.000 1.115 169 S CA -0.195 57.978 58.200 -0.044 0.000 1.059 169 S CB 1.975 65.153 63.200 -0.036 0.000 1.046 169 S HN 0.717 nan 8.310 nan 0.000 0.506 170 V N 3.167 123.046 119.914 -0.058 0.000 2.777 170 V HA 0.866 4.984 4.120 -0.003 0.000 0.306 170 V C -0.217 175.829 176.094 -0.080 0.000 1.112 170 V CA 0.336 62.592 62.300 -0.074 0.000 0.917 170 V CB 1.430 33.205 31.823 -0.080 0.000 1.018 170 V HN 1.103 nan 8.190 nan 0.000 0.426 171 G N 5.572 114.316 108.800 -0.093 0.000 2.718 171 G HA2 0.823 4.782 3.960 -0.003 0.000 0.295 171 G HA3 0.823 4.782 3.960 -0.003 0.000 0.295 171 G C -1.648 173.187 174.900 -0.107 0.000 1.421 171 G CA -0.880 44.164 45.100 -0.093 0.000 0.902 171 G HN 0.793 nan 8.290 nan 0.000 0.501 172 R N -0.760 119.686 120.500 -0.089 0.000 2.799 172 R HA 0.809 5.148 4.340 -0.003 0.000 0.270 172 R C -1.056 175.214 176.300 -0.049 0.000 1.010 172 R CA -0.888 55.176 56.100 -0.059 0.000 0.916 172 R CB 2.587 32.885 30.300 -0.002 0.000 1.228 172 R HN 0.853 nan 8.270 nan 0.000 0.469 173 A N 1.958 124.748 122.820 -0.050 0.000 2.375 173 A HA 0.658 4.976 4.320 -0.003 0.000 0.295 173 A C -1.477 176.132 177.584 0.042 0.000 1.066 173 A CA -0.578 51.442 52.037 -0.028 0.000 0.722 173 A CB 0.734 19.685 19.000 -0.082 0.000 1.206 173 A HN 0.375 nan 8.150 nan 0.000 0.435 174 L N 1.985 123.271 121.223 0.104 0.000 2.346 174 L HA 0.589 4.927 4.340 -0.003 0.000 0.274 174 L C -0.120 176.887 176.870 0.228 0.000 1.007 174 L CA -0.427 54.499 54.840 0.143 0.000 0.818 174 L CB 1.238 43.312 42.059 0.025 0.000 1.284 174 L HN 0.686 nan 8.230 nan 0.000 0.424 175 F N 0.798 120.829 119.950 0.134 0.000 2.518 175 F HA 0.027 4.552 4.527 -0.002 0.000 0.359 175 F C 1.078 176.877 175.800 -0.001 0.000 1.118 175 F CA 0.137 58.087 58.000 -0.083 0.000 1.287 175 F CB 0.496 39.235 39.000 -0.435 0.000 1.132 175 F HN 0.504 nan 8.300 nan 0.000 0.587 176 Y N 4.135 123.834 120.300 -1.002 0.000 2.200 176 Y HA 0.104 4.652 4.550 -0.002 0.000 0.290 176 Y C 1.178 176.819 175.900 -0.432 0.000 1.137 176 Y CA 1.278 59.010 58.100 -0.614 0.000 1.163 176 Y CB -0.498 37.589 38.460 -0.621 0.000 0.988 176 Y HN 0.568 nan 8.280 nan 0.000 0.518 177 A N 1.541 124.168 122.820 -0.322 0.000 2.401 177 A HA 0.363 4.681 4.320 -0.003 0.000 0.259 177 A C -2.411 175.287 177.584 0.190 0.000 1.103 177 A CA -1.483 50.599 52.037 0.075 0.000 0.789 177 A CB -0.487 18.682 19.000 0.283 0.000 1.035 177 A HN 0.182 nan 8.150 nan 0.000 0.491 178 P HA 0.279 nan 4.420 nan 0.000 0.270 178 P C -0.763 176.820 177.300 0.473 0.000 1.223 178 P CA -0.076 63.173 63.100 0.249 0.000 0.785 178 P CB 0.556 32.338 31.700 0.136 0.000 0.923 179 V N 1.632 121.813 119.914 0.444 0.000 2.540 179 V HA 0.208 4.327 4.120 -0.003 0.000 0.302 179 V C -0.049 176.086 176.094 0.067 0.000 1.035 179 V CA -0.522 61.969 62.300 0.320 0.000 0.873 179 V CB 1.331 33.293 31.823 0.232 0.000 0.992 179 V HN 0.580 nan 8.190 nan 0.000 0.428 180 H N 3.624 122.419 119.070 -0.458 0.000 2.908 180 H HA 0.291 4.846 4.556 -0.002 0.000 0.269 180 H C 0.719 175.765 175.328 -0.470 0.000 1.303 180 H CA -0.457 54.932 56.048 -1.099 0.000 1.341 180 H CB 0.952 29.887 29.762 -1.379 0.000 1.519 180 H HN 0.665 nan 8.280 nan 0.000 0.505 181 I N 5.819 126.278 120.570 -0.184 0.000 2.852 181 I HA 0.015 4.184 4.170 -0.003 0.000 0.264 181 I C -0.105 176.096 176.117 0.139 0.000 1.179 181 I CA 0.304 61.630 61.300 0.044 0.000 1.480 181 I CB 0.175 38.232 38.000 0.095 0.000 1.111 181 I HN 0.536 nan 8.210 nan 0.000 0.441 182 W N -0.116 121.163 121.300 -0.035 0.000 3.107 182 W HA 0.656 5.314 4.660 -0.003 0.000 0.331 182 W C -1.123 175.275 176.519 -0.202 0.000 1.204 182 W CA -0.750 56.557 57.345 -0.063 0.000 1.184 182 W CB 0.890 30.374 29.460 0.041 0.000 1.421 182 W HN -0.265 nan 8.180 nan 0.000 0.544 183 E N 1.006 121.363 120.200 0.262 0.000 2.311 183 E HA 0.215 4.563 4.350 -0.003 0.000 0.281 183 E C 0.220 176.992 176.600 0.287 0.000 0.905 183 E CA -0.303 56.178 56.400 0.134 0.000 0.778 183 E CB 2.700 32.202 29.700 -0.330 0.000 1.240 183 E HN 0.468 nan 8.360 nan 0.000 0.410 184 S N 1.515 117.439 115.700 0.375 0.000 2.380 184 S HA -0.167 4.301 4.470 -0.003 0.000 0.229 184 S C 1.673 176.334 174.600 0.102 0.000 1.043 184 S CA 1.684 60.004 58.200 0.200 0.000 1.038 184 S CB 0.025 63.343 63.200 0.197 0.000 0.872 184 S HN 0.486 nan 8.310 nan 0.000 0.456 185 S N 1.086 116.840 115.700 0.090 0.000 2.419 185 S HA 0.137 4.605 4.470 -0.003 0.000 0.233 185 S C 0.915 175.533 174.600 0.030 0.000 1.016 185 S CA 0.563 58.793 58.200 0.050 0.000 0.974 185 S CB -0.324 62.902 63.200 0.043 0.000 0.786 185 S HN 0.626 nan 8.310 nan 0.000 0.492 186 A N 0.752 123.590 122.820 0.030 0.000 2.450 186 A HA 0.343 4.662 4.320 -0.003 0.000 0.255 186 A C 1.249 178.841 177.584 0.012 0.000 1.096 186 A CA -0.241 51.803 52.037 0.012 0.000 0.778 186 A CB 0.413 19.415 19.000 0.003 0.000 1.031 186 A HN 0.165 nan 8.150 nan 0.000 0.494 187 V N 2.753 122.667 119.914 -0.001 0.000 2.591 187 V HA -0.045 4.073 4.120 -0.003 0.000 0.249 187 V C 0.502 176.586 176.094 -0.017 0.000 1.053 187 V CA 1.396 63.691 62.300 -0.009 0.000 1.068 187 V CB -0.146 31.669 31.823 -0.013 0.000 0.689 187 V HN 0.601 nan 8.190 nan 0.000 0.462 188 V N -0.161 119.745 119.914 -0.015 0.000 2.577 188 V HA 0.818 4.936 4.120 -0.003 0.000 0.303 188 V C -0.401 175.692 176.094 -0.002 0.000 1.042 188 V CA -0.561 61.724 62.300 -0.024 0.000 0.872 188 V CB 1.448 33.245 31.823 -0.042 0.000 0.998 188 V HN 0.185 nan 8.190 nan 0.000 0.423 189 A N 3.572 126.409 122.820 0.027 0.000 2.318 189 A HA 0.954 5.273 4.320 -0.003 0.000 0.317 189 A C -0.083 177.551 177.584 0.083 0.000 1.159 189 A CA -0.321 51.767 52.037 0.085 0.000 0.799 189 A CB 1.480 20.585 19.000 0.176 0.000 1.194 189 A HN 1.199 nan 8.150 nan 0.000 0.479 190 S N 0.988 116.730 115.700 0.069 0.000 2.569 190 S HA 0.920 5.389 4.470 -0.003 0.000 0.280 190 S C -0.714 173.941 174.600 0.092 0.000 1.111 190 S CA -0.677 57.516 58.200 -0.011 0.000 0.887 190 S CB 1.374 64.511 63.200 -0.106 0.000 1.095 190 S HN 1.591 nan 8.310 nan 0.000 0.476 191 F N -0.801 119.190 119.950 0.069 0.000 2.626 191 F HA 0.915 5.441 4.527 -0.002 0.000 0.311 191 F C -1.571 174.174 175.800 -0.091 0.000 1.088 191 F CA -1.020 56.927 58.000 -0.089 0.000 0.949 191 F CB 1.079 40.114 39.000 0.059 0.000 1.322 191 F HN 0.740 nan 8.300 nan 0.000 0.461 192 D N 0.595 120.964 120.400 -0.052 0.000 2.661 192 D HA 0.754 5.393 4.640 -0.003 0.000 0.228 192 D C -1.590 174.650 176.300 -0.101 0.000 1.210 192 D CA -0.867 53.115 54.000 -0.030 0.000 0.826 192 D CB 2.046 42.787 40.800 -0.098 0.000 1.542 192 D HN 0.972 nan 8.370 nan 0.000 0.447 193 A N 0.675 123.480 122.820 -0.025 0.000 2.520 193 A HA 0.786 5.104 4.320 -0.003 0.000 0.298 193 A C -1.024 176.577 177.584 0.028 0.000 1.051 193 A CA -0.697 51.321 52.037 -0.033 0.000 0.690 193 A CB 2.063 20.841 19.000 -0.370 0.000 1.281 193 A HN 0.472 nan 8.150 nan 0.000 0.402 194 T N 1.949 116.591 114.554 0.148 0.000 2.886 194 T HA 0.724 5.073 4.350 -0.003 0.000 0.292 194 T C -1.030 173.881 174.700 0.351 0.000 1.012 194 T CA -0.145 62.000 62.100 0.076 0.000 0.982 194 T CB 0.708 69.621 68.868 0.074 0.000 1.018 194 T HN 1.007 nan 8.240 nan 0.000 0.451 195 F N -0.129 119.896 119.950 0.126 0.000 2.601 195 F HA 0.828 5.354 4.527 -0.002 0.000 0.309 195 F C -0.162 175.750 175.800 0.187 0.000 1.089 195 F CA -1.113 57.035 58.000 0.247 0.000 0.940 195 F CB 1.180 40.328 39.000 0.245 0.000 1.273 195 F HN 0.520 nan 8.300 nan 0.000 0.450 196 T N 0.640 115.420 114.554 0.376 0.000 2.888 196 T HA 0.844 5.193 4.350 -0.003 0.000 0.284 196 T C -1.034 173.897 174.700 0.384 0.000 1.017 196 T CA -0.593 61.605 62.100 0.164 0.000 1.022 196 T CB 1.682 70.590 68.868 0.066 0.000 1.013 196 T HN 1.030 nan 8.240 nan 0.000 0.465 197 F N 0.963 121.046 119.950 0.221 0.000 2.654 197 F HA 0.799 5.325 4.527 -0.002 0.000 0.308 197 F C -2.086 173.846 175.800 0.220 0.000 1.108 197 F CA -1.782 56.378 58.000 0.266 0.000 0.957 197 F CB 1.545 40.767 39.000 0.369 0.000 1.309 197 F HN 0.623 nan 8.300 nan 0.000 0.446 198 L N 4.080 125.517 121.223 0.356 0.000 2.457 198 L HA 0.627 4.966 4.340 -0.003 0.000 0.266 198 L C -1.752 175.317 176.870 0.330 0.000 0.979 198 L CA -1.257 53.740 54.840 0.262 0.000 0.857 198 L CB 1.077 43.229 42.059 0.154 0.000 1.213 198 L HN 0.770 nan 8.230 nan 0.000 0.418 199 I N 4.967 125.783 120.570 0.410 0.000 2.339 199 I HA 0.467 4.635 4.170 -0.003 0.000 0.290 199 I C -0.225 176.017 176.117 0.208 0.000 0.994 199 I CA -0.342 61.155 61.300 0.328 0.000 1.191 199 I CB 1.394 39.642 38.000 0.412 0.000 1.343 199 I HN 0.577 nan 8.210 nan 0.000 0.458 200 K N 4.283 124.769 120.400 0.143 0.000 2.501 200 K HA 0.652 4.971 4.320 -0.003 0.000 0.252 200 K C -1.488 175.157 176.600 0.074 0.000 0.934 200 K CA -0.450 55.891 56.287 0.090 0.000 0.797 200 K CB 2.158 34.703 32.500 0.076 0.000 1.270 200 K HN 0.523 nan 8.250 nan 0.000 0.431 201 S N 0.664 116.396 115.700 0.052 0.000 2.541 201 S HA 0.292 4.760 4.470 -0.003 0.000 0.271 201 S C -0.326 174.296 174.600 0.038 0.000 1.133 201 S CA -0.480 57.753 58.200 0.055 0.000 0.876 201 S CB 1.455 64.695 63.200 0.067 0.000 1.105 201 S HN 0.637 nan 8.310 nan 0.000 0.470 202 S N 1.795 117.523 115.700 0.046 0.000 2.578 202 S HA 0.325 4.794 4.470 -0.003 0.000 0.231 202 S C -0.121 174.514 174.600 0.059 0.000 0.994 202 S CA -0.375 57.848 58.200 0.039 0.000 0.956 202 S CB -0.249 62.970 63.200 0.033 0.000 0.870 202 S HN 0.637 nan 8.310 nan 0.000 0.494 203 D N 2.409 122.862 120.400 0.088 0.000 2.361 203 D HA 0.298 4.936 4.640 -0.003 0.000 0.239 203 D C 1.048 177.422 176.300 0.123 0.000 1.200 203 D CA 0.062 54.150 54.000 0.147 0.000 0.915 203 D CB 0.764 41.711 40.800 0.244 0.000 1.170 203 D HN 0.089 nan 8.370 nan 0.000 0.444 204 S N -0.291 115.514 115.700 0.175 0.000 2.400 204 S HA -0.157 4.312 4.470 -0.003 0.000 0.232 204 S C 0.726 175.351 174.600 0.042 0.000 1.025 204 S CA 1.177 59.444 58.200 0.111 0.000 0.993 204 S CB -0.198 63.109 63.200 0.178 0.000 0.808 204 S HN 0.485 nan 8.310 nan 0.000 0.478 205 H N 0.165 119.159 119.070 -0.128 0.000 3.029 205 H HA 0.305 4.860 4.556 -0.002 0.000 0.358 205 H C -3.203 172.114 175.328 -0.018 0.000 1.129 205 H CA -1.880 54.072 56.048 -0.160 0.000 1.230 205 H CB 1.996 31.564 29.762 -0.323 0.000 1.827 205 H HN -0.069 nan 8.280 nan 0.000 0.530 206 P HA 0.391 nan 4.420 nan 0.000 0.271 206 P C -0.991 176.536 177.300 0.378 0.000 1.218 206 P CA -0.129 63.109 63.100 0.229 0.000 0.780 206 P CB 1.681 33.441 31.700 0.100 0.000 0.901 207 A N 1.828 124.793 122.820 0.241 0.000 2.534 207 A HA 0.350 4.669 4.320 -0.003 0.000 0.300 207 A C 0.908 178.560 177.584 0.114 0.000 1.223 207 A CA -0.429 51.716 52.037 0.180 0.000 0.666 207 A CB -0.006 18.984 19.000 -0.016 0.000 1.316 207 A HN 0.435 nan 8.150 nan 0.000 0.468 208 D N -0.238 120.205 120.400 0.071 0.000 2.144 208 D HA 0.255 4.894 4.640 -0.003 0.000 0.199 208 D C 1.012 177.389 176.300 0.128 0.000 0.984 208 D CA 2.328 56.390 54.000 0.103 0.000 0.834 208 D CB 0.192 41.024 40.800 0.053 0.000 0.955 208 D HN 1.117 nan 8.370 nan 0.000 0.465 209 G N -0.314 108.543 108.800 0.095 0.000 2.339 209 G HA2 0.219 4.178 3.960 -0.003 0.000 0.275 209 G HA3 0.219 4.178 3.960 -0.003 0.000 0.275 209 G C -1.731 173.187 174.900 0.030 0.000 1.323 209 G CA -0.826 44.336 45.100 0.103 0.000 0.927 209 G HN 0.071 nan 8.290 nan 0.000 0.486 210 I N 0.514 121.079 120.570 -0.008 0.000 2.686 210 I HA 0.698 4.867 4.170 -0.003 0.000 0.295 210 I C 0.132 176.213 176.117 -0.061 0.000 1.114 210 I CA -0.924 60.330 61.300 -0.077 0.000 1.038 210 I CB 2.208 40.138 38.000 -0.117 0.000 1.238 210 I HN 1.082 nan 8.210 nan 0.000 0.420 211 A N 4.647 127.415 122.820 -0.086 0.000 2.435 211 A HA 0.726 5.045 4.320 -0.003 0.000 0.304 211 A C -1.441 176.136 177.584 -0.013 0.000 1.064 211 A CA -0.432 51.610 52.037 0.008 0.000 0.727 211 A CB 1.438 20.443 19.000 0.009 0.000 1.284 211 A HN 0.574 nan 8.150 nan 0.000 0.415 212 F N 3.035 122.985 119.950 -0.000 0.000 2.404 212 F HA 0.688 5.214 4.527 -0.002 0.000 0.345 212 F C -0.698 175.189 175.800 0.146 0.000 1.110 212 F CA -1.027 56.977 58.000 0.006 0.000 1.130 212 F CB 0.555 39.685 39.000 0.216 0.000 1.129 212 F HN 0.558 nan 8.300 nan 0.000 0.500 213 F N 5.493 124.870 119.950 -0.955 0.000 2.603 213 F HA 0.832 5.358 4.527 -0.003 0.000 0.317 213 F C -1.912 173.381 175.800 -0.846 0.000 1.066 213 F CA -1.731 55.835 58.000 -0.724 0.000 0.941 213 F CB 1.174 39.927 39.000 -0.412 0.000 1.291 213 F HN 0.274 nan 8.300 nan 0.000 0.472 214 I N 2.483 122.791 120.570 -0.436 0.000 2.533 214 I HA 0.591 4.759 4.170 -0.003 0.000 0.290 214 I C -0.802 175.274 176.117 -0.069 0.000 1.056 214 I CA -0.600 60.472 61.300 -0.379 0.000 1.057 214 I CB 2.286 40.091 38.000 -0.326 0.000 1.240 214 I HN 0.901 nan 8.210 nan 0.000 0.423 215 S N 3.009 118.684 115.700 -0.041 0.000 2.627 215 S HA 0.500 4.969 4.470 -0.003 0.000 0.283 215 S C -0.762 173.859 174.600 0.035 0.000 1.127 215 S CA -1.121 57.118 58.200 0.066 0.000 0.863 215 S CB 1.440 64.760 63.200 0.200 0.000 1.121 215 S HN 0.748 nan 8.310 nan 0.000 0.479 216 N N 0.437 119.165 118.700 0.047 0.000 2.237 216 N HA -0.010 4.728 4.740 -0.003 0.000 0.245 216 N C 1.487 177.011 175.510 0.024 0.000 1.239 216 N CA 0.153 53.227 53.050 0.041 0.000 0.842 216 N CB -0.125 38.384 38.487 0.036 0.000 1.089 216 N HN 0.802 nan 8.380 nan 0.000 0.454 217 I N -2.663 117.916 120.570 0.016 0.000 2.454 217 I HA -0.192 3.976 4.170 -0.003 0.000 0.254 217 I C 0.612 176.706 176.117 -0.038 0.000 1.156 217 I CA 1.329 62.623 61.300 -0.010 0.000 1.433 217 I CB -0.494 37.490 38.000 -0.026 0.000 1.082 217 I HN 0.601 nan 8.210 nan 0.000 0.432 218 D N 1.154 121.534 120.400 -0.032 0.000 2.395 218 D HA 0.060 4.698 4.640 -0.003 0.000 0.226 218 D C 0.700 176.981 176.300 -0.032 0.000 1.146 218 D CA -0.198 53.775 54.000 -0.045 0.000 0.830 218 D CB -0.183 40.589 40.800 -0.047 0.000 0.958 218 D HN 0.253 nan 8.370 nan 0.000 0.501 219 S N 0.497 116.191 115.700 -0.011 0.000 2.552 219 S HA 0.289 4.758 4.470 -0.003 0.000 0.289 219 S C 0.201 174.786 174.600 -0.024 0.000 1.304 219 S CA -0.273 57.923 58.200 -0.006 0.000 1.063 219 S CB 0.182 63.413 63.200 0.051 0.000 0.848 219 S HN 0.446 nan 8.310 nan 0.000 0.499 220 S N 4.513 120.180 115.700 -0.055 0.000 2.632 220 S HA 0.599 5.067 4.470 -0.003 0.000 0.289 220 S C -0.411 174.125 174.600 -0.107 0.000 1.115 220 S CA -1.053 57.106 58.200 -0.068 0.000 0.889 220 S CB 0.672 63.837 63.200 -0.059 0.000 1.116 220 S HN 0.681 nan 8.310 nan 0.000 0.486 221 I N 2.488 122.991 120.570 -0.112 0.000 2.598 221 I HA 0.210 4.379 4.170 -0.003 0.000 0.284 221 I C -2.151 173.895 176.117 -0.118 0.000 1.140 221 I CA -1.647 59.565 61.300 -0.146 0.000 1.420 221 I CB 0.280 38.206 38.000 -0.124 0.000 1.387 221 I HN 0.464 nan 8.210 nan 0.000 0.553 222 P HA 0.025 nan 4.420 nan 0.000 0.271 222 P C -0.409 176.852 177.300 -0.064 0.000 1.216 222 P CA -0.393 62.656 63.100 -0.084 0.000 0.776 222 P CB 0.576 32.230 31.700 -0.076 0.000 0.881 223 S N 2.292 117.965 115.700 -0.046 0.000 2.546 223 S HA 0.317 4.786 4.470 -0.003 0.000 0.290 223 S C 1.233 175.815 174.600 -0.031 0.000 1.290 223 S CA 0.391 58.568 58.200 -0.038 0.000 1.069 223 S CB -0.942 62.240 63.200 -0.030 0.000 0.846 223 S HN 1.012 nan 8.310 nan 0.000 0.495 224 G N 2.580 111.360 108.800 -0.033 0.000 2.147 224 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.244 224 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.244 224 G C 0.458 175.343 174.900 -0.025 0.000 1.005 224 G CA 0.383 45.467 45.100 -0.027 0.000 0.713 224 G HN 1.901 nan 8.290 nan 0.000 0.515 225 S N -0.233 115.443 115.700 -0.040 0.000 2.622 225 S HA 0.433 4.902 4.470 -0.003 0.000 0.236 225 S C 1.170 175.740 174.600 -0.049 0.000 0.956 225 S CA 0.776 58.951 58.200 -0.041 0.000 0.971 225 S CB 0.096 63.251 63.200 -0.075 0.000 0.782 225 S HN 1.420 nan 8.310 nan 0.000 0.468 226 T N -1.309 113.218 114.554 -0.045 0.000 2.689 226 T HA 0.594 4.942 4.350 -0.003 0.000 0.308 226 T C 1.357 176.037 174.700 -0.033 0.000 1.021 226 T CA 0.097 62.169 62.100 -0.046 0.000 0.973 226 T CB -0.242 68.597 68.868 -0.048 0.000 1.113 226 T HN 1.187 nan 8.240 nan 0.000 0.522 227 G N 1.633 110.411 108.800 -0.037 0.000 2.611 227 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.301 227 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.301 227 G C 0.880 175.781 174.900 0.002 0.000 1.233 227 G CA 0.945 46.024 45.100 -0.035 0.000 0.993 227 G HN 1.226 nan 8.290 nan 0.000 0.553 228 R N 0.721 121.237 120.500 0.025 0.000 2.237 228 R HA 0.164 4.502 4.340 -0.003 0.000 0.219 228 R C 2.268 178.620 176.300 0.085 0.000 1.080 228 R CA 1.760 57.906 56.100 0.077 0.000 0.995 228 R CB -0.332 30.025 30.300 0.096 0.000 0.875 228 R HN 0.505 nan 8.270 nan 0.000 0.462 229 L N 0.902 122.164 121.223 0.066 0.000 2.592 229 L HA 0.205 4.544 4.340 -0.003 0.000 0.227 229 L C 0.673 177.576 176.870 0.055 0.000 1.127 229 L CA -0.033 54.870 54.840 0.105 0.000 0.884 229 L CB -0.078 42.033 42.059 0.088 0.000 1.065 229 L HN 0.165 nan 8.230 nan 0.000 0.457 230 L N 0.524 121.749 121.223 0.003 0.000 4.232 230 L HA -0.278 4.060 4.340 -0.003 0.000 0.415 230 L C 1.172 177.953 176.870 -0.149 0.000 1.168 230 L CA 0.300 55.110 54.840 -0.049 0.000 0.966 230 L CB -2.233 39.819 42.059 -0.012 0.000 2.052 230 L HN 0.546 nan 8.230 nan 0.000 0.887 231 G N -0.878 107.830 108.800 -0.152 0.000 2.180 231 G HA2 -0.341 3.618 3.960 -0.003 0.000 0.263 231 G HA3 -0.341 3.618 3.960 -0.003 0.000 0.263 231 G C 0.680 175.345 174.900 -0.391 0.000 0.989 231 G CA 0.745 45.707 45.100 -0.230 0.000 0.692 231 G HN 0.473 nan 8.290 nan 0.000 0.526 232 L N -2.478 118.478 121.223 -0.446 0.000 2.500 232 L HA 0.482 4.820 4.340 -0.003 0.000 0.219 232 L C 0.628 176.963 176.870 -0.892 0.000 1.057 232 L CA 0.198 54.546 54.840 -0.819 0.000 0.854 232 L CB 0.198 41.639 42.059 -1.030 0.000 1.078 232 L HN 0.119 nan 8.230 nan 0.000 0.480 233 F N -0.082 119.791 119.950 -0.129 0.000 2.563 233 F HA 0.396 4.921 4.527 -0.003 0.000 0.316 233 F C -1.689 174.070 175.800 -0.069 0.000 1.076 233 F CA -2.223 55.727 58.000 -0.084 0.000 0.921 233 F CB 0.928 39.893 39.000 -0.059 0.000 1.209 233 F HN -0.301 nan 8.300 nan 0.000 0.462 234 P HA 0.015 nan 4.420 nan 0.000 0.231 234 P C -0.792 176.544 177.300 0.060 0.000 1.168 234 P CA 1.046 64.183 63.100 0.062 0.000 0.779 234 P CB 0.274 32.000 31.700 0.044 0.000 0.844 235 D N -2.684 117.766 120.400 0.083 0.000 2.713 235 D HA 0.409 5.047 4.640 -0.003 0.000 0.306 235 D C -0.369 175.933 176.300 0.003 0.000 1.299 235 D CA -0.855 53.165 54.000 0.033 0.000 0.823 235 D CB -0.092 40.715 40.800 0.011 0.000 1.353 235 D HN -0.191 nan 8.370 nan 0.000 0.447 236 A N -0.293 122.511 122.820 -0.027 0.000 2.379 236 A HA 0.228 4.546 4.320 -0.003 0.000 0.236 236 A C 0.304 177.826 177.584 -0.103 0.000 1.272 236 A CA -0.370 51.628 52.037 -0.064 0.000 0.886 236 A CB -1.326 17.655 19.000 -0.031 0.000 0.962 236 A HN 0.471 nan 8.150 nan 0.000 0.504 237 N N 0.000 118.639 118.700 -0.101 0.000 1.763 237 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 237 N CA 0.000 52.990 53.050 -0.100 0.000 0.885 237 N CB 0.000 38.445 38.487 -0.069 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667