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 2mjp_1_A DATA FIRST_RESID 10 DATA SEQUENCE KIYFATGNPN KIKEANIILK DLKDVEIEQI KISYPEIQGT LEEVAEFGAK DATA SEQUENCE WVYNILKKPV IVEDSGFFVE ALNGFPGTYS KFVQETIGNE GILKLLEGKD DATA SEQUENCE NRNAYFKTVI GYCDENGVRL FKGIVKGRVS EEIRSKGYGF AYDSIFIPEE DATA SEQUENCE EERTFAEMTT EEKSQISHRK KAFEEFKKFL LDRI 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.503 176.600 -0.162 0.000 0.988 10 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 10 K CB 0.000 32.427 32.500 -0.122 0.000 1.064 11 I N 4.830 125.292 120.570 -0.180 0.000 2.498 11 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 11 I C -0.801 175.196 176.117 -0.199 0.000 1.032 11 I CA -1.053 60.214 61.300 -0.056 0.000 1.073 11 I CB 1.455 39.607 38.000 0.253 0.000 1.251 11 I HN 0.504 nan 8.210 nan 0.000 0.426 12 Y N 5.162 125.586 120.300 0.207 0.000 2.304 12 Y HA 0.347 4.898 4.550 0.001 0.000 0.328 12 Y C -0.310 175.739 175.900 0.248 0.000 1.123 12 Y CA -0.235 57.988 58.100 0.205 0.000 1.218 12 Y CB 0.769 39.323 38.460 0.156 0.000 1.207 12 Y HN 0.315 nan 8.280 nan 0.000 0.495 13 F N 3.047 123.149 119.950 0.252 0.000 2.366 13 F HA 0.624 5.152 4.527 0.002 0.000 0.366 13 F C -0.115 175.802 175.800 0.196 0.000 1.096 13 F CA -2.177 55.938 58.000 0.192 0.000 1.060 13 F CB 0.413 39.514 39.000 0.169 0.000 1.282 13 F HN 0.566 nan 8.300 nan 0.000 0.450 14 A N 4.606 127.763 122.820 0.563 0.000 2.545 14 A HA 0.520 4.840 4.320 -0.000 0.000 0.297 14 A C 0.289 178.144 177.584 0.452 0.000 1.340 14 A CA 0.506 52.796 52.037 0.423 0.000 1.016 14 A CB -0.415 18.796 19.000 0.352 0.000 1.122 14 A HN 0.765 nan 8.150 nan 0.000 0.537 15 T N 0.458 115.150 114.554 0.231 0.000 2.786 15 T HA 0.515 4.865 4.350 -0.000 0.000 0.316 15 T C 0.801 175.509 174.700 0.013 0.000 1.503 15 T CA 0.311 62.465 62.100 0.089 0.000 1.019 15 T CB 1.001 69.772 68.868 -0.163 0.000 1.415 15 T HN 0.771 nan 8.240 nan 0.000 0.496 16 G N 1.446 110.240 108.800 -0.010 0.000 3.020 16 G HA2 0.152 4.112 3.960 -0.000 0.000 0.217 16 G HA3 0.152 4.112 3.960 -0.000 0.000 0.217 16 G C 0.421 175.298 174.900 -0.038 0.000 1.144 16 G CA -0.117 44.974 45.100 -0.016 0.000 0.760 16 G HN 0.606 nan 8.290 nan 0.000 0.548 17 N N 1.162 119.821 118.700 -0.069 0.000 2.469 17 N HA 0.288 5.028 4.740 -0.000 0.000 0.239 17 N C -1.626 173.820 175.510 -0.106 0.000 1.053 17 N CA -2.256 50.754 53.050 -0.067 0.000 0.937 17 N CB 2.037 40.496 38.487 -0.046 0.000 1.163 17 N HN -0.132 nan 8.380 nan 0.000 0.509 18 P HA -0.083 nan 4.420 nan 0.000 0.218 18 P C 0.531 177.789 177.300 -0.071 0.000 1.148 18 P CA 1.297 64.359 63.100 -0.062 0.000 0.822 18 P CB 0.259 31.943 31.700 -0.026 0.000 0.784 19 N N -0.313 118.357 118.700 -0.051 0.000 2.272 19 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 19 N C 1.510 176.976 175.510 -0.072 0.000 1.014 19 N CA 0.757 53.780 53.050 -0.044 0.000 0.870 19 N CB -0.236 38.246 38.487 -0.008 0.000 0.975 19 N HN 0.258 nan 8.380 nan 0.000 0.433 20 K N 0.294 120.623 120.400 -0.118 0.000 2.211 20 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 20 K C 1.509 178.050 176.600 -0.098 0.000 1.050 20 K CA 0.788 56.997 56.287 -0.131 0.000 0.945 20 K CB 0.042 32.340 32.500 -0.337 0.000 0.732 20 K HN 0.187 nan 8.250 nan 0.000 0.451 21 I N 1.151 121.643 120.570 -0.131 0.000 2.333 21 I HA -0.170 4.000 4.170 -0.000 0.000 0.246 21 I C 1.979 178.085 176.117 -0.019 0.000 1.106 21 I CA 1.219 62.522 61.300 0.005 0.000 1.411 21 I CB 0.032 38.035 38.000 0.004 0.000 1.082 21 I HN -0.102 nan 8.210 nan 0.000 0.420 22 K N 0.448 120.819 120.400 -0.048 0.000 2.057 22 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 22 K C 2.057 178.601 176.600 -0.093 0.000 1.049 22 K CA 1.363 57.617 56.287 -0.054 0.000 0.931 22 K CB -0.228 32.244 32.500 -0.047 0.000 0.714 22 K HN 0.345 nan 8.250 nan 0.000 0.440 23 E N 0.146 120.273 120.200 -0.121 0.000 2.072 23 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 23 E C 1.866 178.264 176.600 -0.338 0.000 0.985 23 E CA 1.116 57.403 56.400 -0.189 0.000 0.801 23 E CB -0.083 29.515 29.700 -0.171 0.000 0.750 23 E HN 0.289 nan 8.360 nan 0.000 0.452 24 A N 1.155 123.732 122.820 -0.405 0.000 1.902 24 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 24 A C 1.870 179.292 177.584 -0.271 0.000 1.181 24 A CA 1.774 53.424 52.037 -0.645 0.000 0.623 24 A CB -0.842 17.991 19.000 -0.278 0.000 0.818 24 A HN 0.395 nan 8.150 nan 0.000 0.443 25 N N -0.477 118.150 118.700 -0.122 0.000 2.223 25 N HA -0.073 4.667 4.740 -0.000 0.000 0.185 25 N C 1.550 177.013 175.510 -0.077 0.000 1.016 25 N CA 1.274 54.287 53.050 -0.062 0.000 0.863 25 N CB -0.262 38.207 38.487 -0.030 0.000 0.983 25 N HN 0.528 nan 8.380 nan 0.000 0.429 26 I N 0.567 121.074 120.570 -0.104 0.000 2.286 26 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 26 I C 1.732 177.798 176.117 -0.085 0.000 1.104 26 I CA 0.950 62.198 61.300 -0.087 0.000 1.397 26 I CB -0.068 37.878 38.000 -0.090 0.000 1.072 26 I HN 0.113 nan 8.210 nan 0.000 0.417 27 I N 0.024 120.522 120.570 -0.122 0.000 2.614 27 I HA -0.223 3.946 4.170 -0.000 0.000 0.258 27 I C 1.333 177.427 176.117 -0.039 0.000 1.189 27 I CA 0.941 62.196 61.300 -0.075 0.000 1.462 27 I CB 0.084 38.036 38.000 -0.081 0.000 1.092 27 I HN 0.199 nan 8.210 nan 0.000 0.442 28 L N 0.073 121.267 121.223 -0.049 0.000 2.857 28 L HA 0.101 4.441 4.340 -0.000 0.000 0.249 28 L C 1.875 178.721 176.870 -0.040 0.000 1.172 28 L CA 0.498 55.319 54.840 -0.032 0.000 0.980 28 L CB -0.464 41.592 42.059 -0.005 0.000 1.299 28 L HN 0.140 nan 8.230 nan 0.000 0.535 29 K N -0.596 119.779 120.400 -0.042 0.000 2.113 29 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 29 K C 1.187 177.764 176.600 -0.037 0.000 1.047 29 K CA 1.981 58.246 56.287 -0.037 0.000 0.928 29 K CB -0.555 31.923 32.500 -0.036 0.000 0.716 29 K HN 0.218 nan 8.250 nan 0.000 0.446 30 D N 1.903 122.279 120.400 -0.040 0.000 2.126 30 D HA -0.163 4.477 4.640 -0.000 0.000 0.190 30 D C 0.441 176.711 176.300 -0.050 0.000 1.001 30 D CA 1.085 55.060 54.000 -0.042 0.000 0.841 30 D CB -0.431 40.343 40.800 -0.042 0.000 0.949 30 D HN 0.129 nan 8.370 nan 0.000 0.446 31 L N 1.856 123.042 121.223 -0.062 0.000 2.583 31 L HA -0.008 4.332 4.340 -0.000 0.000 0.280 31 L C 1.091 177.926 176.870 -0.059 0.000 1.261 31 L CA -0.485 54.310 54.840 -0.075 0.000 1.164 31 L CB -0.163 41.835 42.059 -0.102 0.000 1.402 31 L HN 0.034 nan 8.230 nan 0.000 0.443 32 K N 1.251 121.621 120.400 -0.050 0.000 2.107 32 K HA -0.255 4.064 4.320 -0.000 0.000 0.211 32 K C 1.278 177.856 176.600 -0.038 0.000 1.049 32 K CA 1.902 58.166 56.287 -0.039 0.000 0.927 32 K CB -0.659 31.819 32.500 -0.035 0.000 0.714 32 K HN 0.677 nan 8.250 nan 0.000 0.452 33 D N 0.335 120.708 120.400 -0.046 0.000 2.340 33 D HA 0.002 4.642 4.640 -0.000 0.000 0.220 33 D C -0.127 176.146 176.300 -0.044 0.000 1.039 33 D CA -0.142 53.832 54.000 -0.042 0.000 0.866 33 D CB -0.018 40.754 40.800 -0.047 0.000 0.913 33 D HN 0.050 nan 8.370 nan 0.000 0.523 34 V N 0.353 120.236 119.914 -0.051 0.000 2.581 34 V HA 0.429 4.549 4.120 -0.000 0.000 0.303 34 V C -0.082 175.996 176.094 -0.026 0.000 1.041 34 V CA -0.762 61.511 62.300 -0.045 0.000 0.907 34 V CB 2.168 33.946 31.823 -0.075 0.000 0.994 34 V HN 0.039 nan 8.190 nan 0.000 0.442 35 E N 2.948 123.138 120.200 -0.017 0.000 2.331 35 E HA 0.460 4.810 4.350 -0.000 0.000 0.275 35 E C -1.876 174.722 176.600 -0.004 0.000 0.895 35 E CA -0.607 55.786 56.400 -0.011 0.000 0.753 35 E CB 2.415 32.102 29.700 -0.021 0.000 1.216 35 E HN 0.412 nan 8.360 nan 0.000 0.434 36 I N 2.557 123.145 120.570 0.029 0.000 2.377 36 I HA 0.367 4.537 4.170 -0.000 0.000 0.293 36 I C 0.067 176.215 176.117 0.051 0.000 0.987 36 I CA -0.368 60.976 61.300 0.073 0.000 1.185 36 I CB 1.399 39.500 38.000 0.168 0.000 1.341 36 I HN 0.532 nan 8.210 nan 0.000 0.455 37 E N 5.105 125.314 120.200 0.015 0.000 2.256 37 E HA 0.238 4.588 4.350 -0.000 0.000 0.268 37 E C -0.758 175.989 176.600 0.244 0.000 0.877 37 E CA -0.647 55.800 56.400 0.080 0.000 0.757 37 E CB 2.159 31.868 29.700 0.015 0.000 1.183 37 E HN 0.606 nan 8.360 nan 0.000 0.418 38 Q N 3.734 123.664 119.800 0.216 0.000 2.364 38 Q HA 0.216 4.556 4.340 -0.000 0.000 0.267 38 Q C -1.105 175.061 176.000 0.276 0.000 0.999 38 Q CA -0.021 55.913 55.803 0.218 0.000 0.886 38 Q CB 0.665 29.462 28.738 0.099 0.000 1.243 38 Q HN 0.491 nan 8.270 nan 0.000 0.415 39 I N 3.298 124.031 120.570 0.272 0.000 2.478 39 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 39 I C -1.094 175.115 176.117 0.153 0.000 1.042 39 I CA -0.388 61.031 61.300 0.198 0.000 1.067 39 I CB 1.611 39.720 38.000 0.182 0.000 1.233 39 I HN 0.611 nan 8.210 nan 0.000 0.431 40 K N 7.944 128.406 120.400 0.102 0.000 2.737 40 K HA 0.401 4.721 4.320 -0.000 0.000 0.251 40 K C -0.858 175.803 176.600 0.103 0.000 1.280 40 K CA 0.296 56.638 56.287 0.092 0.000 1.219 40 K CB -0.358 32.179 32.500 0.060 0.000 1.587 40 K HN 0.490 nan 8.250 nan 0.000 0.279 41 I N 1.384 122.045 120.570 0.152 0.000 2.362 41 I HA 0.130 4.300 4.170 -0.000 0.000 0.289 41 I C 0.079 176.351 176.117 0.259 0.000 0.994 41 I CA -0.682 60.727 61.300 0.182 0.000 1.158 41 I CB 1.825 39.938 38.000 0.189 0.000 1.315 41 I HN 0.229 nan 8.210 nan 0.000 0.451 42 S N 5.760 121.580 115.700 0.200 0.000 2.617 42 S HA 0.644 5.114 4.470 -0.000 0.000 0.269 42 S C -0.764 173.973 174.600 0.228 0.000 1.292 42 S CA -0.550 57.721 58.200 0.118 0.000 1.010 42 S CB 1.017 64.224 63.200 0.011 0.000 0.944 42 S HN 0.556 nan 8.310 nan 0.000 0.536 43 Y N -2.343 117.945 120.300 -0.020 0.000 2.597 43 Y HA 0.760 5.310 4.550 0.001 0.000 0.340 43 Y C -3.415 172.266 175.900 -0.364 0.000 1.097 43 Y CA -3.084 54.842 58.100 -0.290 0.000 1.037 43 Y CB -0.262 38.149 38.460 -0.081 0.000 1.305 43 Y HN 0.367 nan 8.280 nan 0.000 0.463 44 P HA 0.282 nan 4.420 nan 0.000 0.280 44 P C -1.250 175.945 177.300 -0.176 0.000 1.244 44 P CA -0.367 62.504 63.100 -0.381 0.000 0.784 44 P CB 1.105 32.521 31.700 -0.473 0.000 0.913 45 E N 1.910 121.986 120.200 -0.207 0.000 2.081 45 E HA 0.271 4.621 4.350 -0.000 0.000 0.281 45 E C 0.144 176.639 176.600 -0.176 0.000 0.986 45 E CA -0.599 55.738 56.400 -0.104 0.000 0.796 45 E CB 0.259 29.897 29.700 -0.103 0.000 1.085 45 E HN 0.428 nan 8.360 nan 0.000 0.398 46 I N -0.192 120.228 120.570 -0.250 0.000 2.886 46 I HA 0.224 4.394 4.170 -0.000 0.000 0.299 46 I C 0.130 176.176 176.117 -0.118 0.000 1.044 46 I CA -0.845 60.275 61.300 -0.300 0.000 1.310 46 I CB 0.636 38.297 38.000 -0.564 0.000 1.441 46 I HN 0.281 nan 8.210 nan 0.000 0.578 47 Q N 2.002 121.766 119.800 -0.059 0.000 2.288 47 Q HA 0.612 4.952 4.340 -0.000 0.000 0.254 47 Q C 0.100 176.134 176.000 0.057 0.000 0.932 47 Q CA 0.188 56.056 55.803 0.109 0.000 0.902 47 Q CB 1.454 30.241 28.738 0.083 0.000 1.203 47 Q HN 1.033 nan 8.270 nan 0.000 0.415 48 G N 0.587 109.443 108.800 0.094 0.000 2.350 48 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.282 48 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.282 48 G C -0.663 174.243 174.900 0.011 0.000 1.314 48 G CA -0.495 44.635 45.100 0.050 0.000 0.915 48 G HN 0.628 nan 8.290 nan 0.000 0.499 49 T N -0.490 114.081 114.554 0.027 0.000 2.813 49 T HA 0.447 4.797 4.350 -0.000 0.000 0.297 49 T C 1.970 176.683 174.700 0.021 0.000 1.036 49 T CA 0.195 62.318 62.100 0.037 0.000 1.044 49 T CB 0.800 69.697 68.868 0.049 0.000 0.993 49 T HN 0.710 nan 8.240 nan 0.000 0.535 50 L N 0.204 121.460 121.223 0.055 0.000 2.081 50 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 50 L C 2.941 179.834 176.870 0.039 0.000 1.080 50 L CA 1.683 56.557 54.840 0.056 0.000 0.754 50 L CB -0.790 41.341 42.059 0.120 0.000 0.893 50 L HN 0.736 nan 8.230 nan 0.000 0.433 51 E N 0.388 120.605 120.200 0.028 0.000 2.038 51 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 51 E C 2.110 178.722 176.600 0.020 0.000 1.000 51 E CA 1.500 57.904 56.400 0.005 0.000 0.803 51 E CB -0.126 29.569 29.700 -0.008 0.000 0.750 51 E HN 0.459 nan 8.360 nan 0.000 0.448 52 E N -0.071 120.148 120.200 0.032 0.000 2.085 52 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 52 E C 2.136 178.783 176.600 0.079 0.000 0.994 52 E CA 1.329 57.763 56.400 0.055 0.000 0.801 52 E CB -0.057 29.666 29.700 0.039 0.000 0.743 52 E HN 0.082 nan 8.360 nan 0.000 0.453 53 V N 1.237 121.179 119.914 0.047 0.000 2.343 53 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 53 V C 2.273 178.442 176.094 0.125 0.000 1.051 53 V CA 1.896 64.236 62.300 0.066 0.000 1.036 53 V CB -0.623 31.221 31.823 0.035 0.000 0.654 53 V HN 0.326 nan 8.190 nan 0.000 0.451 54 A N -0.313 122.552 122.820 0.074 0.000 1.970 54 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 54 A C 2.272 179.860 177.584 0.006 0.000 1.170 54 A CA 1.531 53.586 52.037 0.030 0.000 0.645 54 A CB -0.365 18.630 19.000 -0.009 0.000 0.816 54 A HN 0.658 nan 8.150 nan 0.000 0.447 55 E N -1.045 119.176 120.200 0.035 0.000 2.028 55 E HA -0.210 4.139 4.350 -0.000 0.000 0.191 55 E C 1.803 178.455 176.600 0.086 0.000 0.988 55 E CA 1.355 57.769 56.400 0.024 0.000 0.799 55 E CB -0.374 29.345 29.700 0.031 0.000 0.755 55 E HN 0.490 nan 8.360 nan 0.000 0.447 56 F N 1.276 121.235 119.950 0.015 0.000 2.095 56 F HA -0.083 4.443 4.527 -0.001 0.000 0.298 56 F C 2.088 177.935 175.800 0.079 0.000 1.104 56 F CA 2.230 60.273 58.000 0.072 0.000 1.232 56 F CB -0.797 38.248 39.000 0.075 0.000 0.987 56 F HN 0.151 nan 8.300 nan 0.000 0.475 57 G N -0.357 108.620 108.800 0.294 0.000 2.459 57 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 57 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 57 G C 1.831 176.594 174.900 -0.228 0.000 1.183 57 G CA 1.105 46.160 45.100 -0.074 0.000 0.776 57 G HN 0.625 nan 8.290 nan 0.000 0.552 58 A N 0.535 123.251 122.820 -0.174 0.000 1.908 58 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 58 A C 2.317 179.877 177.584 -0.040 0.000 1.181 58 A CA 2.169 54.124 52.037 -0.137 0.000 0.627 58 A CB -0.383 18.530 19.000 -0.146 0.000 0.818 58 A HN 0.401 nan 8.150 nan 0.000 0.445 59 K N -1.414 118.967 120.400 -0.031 0.000 2.057 59 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 59 K C 1.929 178.543 176.600 0.023 0.000 1.050 59 K CA 1.305 57.584 56.287 -0.013 0.000 0.935 59 K CB -0.256 32.193 32.500 -0.085 0.000 0.715 59 K HN 0.762 nan 8.250 nan 0.000 0.439 60 W N 1.131 122.315 121.300 -0.193 0.000 2.338 60 W HA -0.210 4.449 4.660 -0.002 0.000 0.304 60 W C 1.435 177.925 176.519 -0.050 0.000 1.212 60 W CA 1.446 58.706 57.345 -0.140 0.000 1.264 60 W CB -0.178 29.246 29.460 -0.061 0.000 1.142 60 W HN -0.147 nan 8.180 nan 0.000 0.512 61 V N 0.043 120.095 119.914 0.230 0.000 2.591 61 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 61 V C 1.902 178.007 176.094 0.018 0.000 1.053 61 V CA 1.838 64.226 62.300 0.146 0.000 1.068 61 V CB -1.313 30.584 31.823 0.124 0.000 0.689 61 V HN 0.154 nan 8.190 nan 0.000 0.462 62 Y N 2.506 122.769 120.300 -0.062 0.000 2.200 62 Y HA -0.240 4.310 4.550 0.002 0.000 0.290 62 Y C 2.641 178.478 175.900 -0.105 0.000 1.137 62 Y CA 2.000 60.048 58.100 -0.086 0.000 1.163 62 Y CB -0.515 37.878 38.460 -0.111 0.000 0.988 62 Y HN 0.465 nan 8.280 nan 0.000 0.518 63 N N 0.291 118.876 118.700 -0.193 0.000 2.205 63 N HA -0.226 4.514 4.740 -0.000 0.000 0.186 63 N C 1.639 176.952 175.510 -0.327 0.000 1.015 63 N CA 2.072 54.958 53.050 -0.274 0.000 0.862 63 N CB -0.443 37.876 38.487 -0.280 0.000 0.986 63 N HN 0.529 nan 8.380 nan 0.000 0.429 64 I N -0.096 120.301 120.570 -0.289 0.000 2.429 64 I HA -0.094 4.076 4.170 -0.000 0.000 0.247 64 I C 2.289 178.271 176.117 -0.225 0.000 1.099 64 I CA 0.360 61.523 61.300 -0.228 0.000 1.422 64 I CB -0.064 37.851 38.000 -0.142 0.000 1.112 64 I HN 0.085 nan 8.210 nan 0.000 0.430 65 L N 0.734 121.812 121.223 -0.241 0.000 2.307 65 L HA 0.097 4.437 4.340 -0.000 0.000 0.211 65 L C 0.977 177.651 176.870 -0.325 0.000 1.099 65 L CA 1.038 55.735 54.840 -0.239 0.000 0.816 65 L CB -0.210 41.740 42.059 -0.181 0.000 0.952 65 L HN 0.067 nan 8.230 nan 0.000 0.455 66 K N 0.888 120.913 120.400 -0.624 0.000 3.035 66 K HA -0.235 4.085 4.320 -0.000 0.000 0.262 66 K C -0.307 176.127 176.600 -0.277 0.000 1.024 66 K CA 0.856 56.647 56.287 -0.827 0.000 0.748 66 K CB -1.776 30.453 32.500 -0.452 0.000 1.247 66 K HN 0.487 nan 8.250 nan 0.000 0.482 67 K N -0.268 120.096 120.400 -0.060 0.000 2.508 67 K HA 0.347 4.667 4.320 -0.000 0.000 0.260 67 K C -2.811 174.003 176.600 0.357 0.000 0.949 67 K CA -2.322 54.085 56.287 0.201 0.000 0.834 67 K CB 2.373 34.972 32.500 0.166 0.000 1.365 67 K HN -0.327 nan 8.250 nan 0.000 0.437 68 P HA -0.066 nan 4.420 nan 0.000 0.258 68 P C -1.152 176.308 177.300 0.266 0.000 1.172 68 P CA 0.110 63.361 63.100 0.251 0.000 0.762 68 P CB 0.476 32.370 31.700 0.322 0.000 0.764 69 V N 5.351 125.308 119.914 0.072 0.000 3.114 69 V HA 0.684 4.803 4.120 -0.000 0.000 0.308 69 V C -0.823 175.251 176.094 -0.032 0.000 1.168 69 V CA -1.039 61.336 62.300 0.125 0.000 1.015 69 V CB 2.152 34.086 31.823 0.185 0.000 1.050 69 V HN 0.398 nan 8.190 nan 0.000 0.433 70 I N 2.787 123.338 120.570 -0.032 0.000 2.785 70 I HA 0.916 5.086 4.170 -0.000 0.000 0.302 70 I C -1.360 174.607 176.117 -0.250 0.000 1.069 70 I CA -0.728 60.425 61.300 -0.245 0.000 1.045 70 I CB 2.098 39.768 38.000 -0.550 0.000 1.236 70 I HN 0.403 nan 8.210 nan 0.000 0.429 71 V N 2.233 121.989 119.914 -0.263 0.000 3.167 71 V HA 0.671 4.791 4.120 -0.000 0.000 0.310 71 V C -0.841 175.211 176.094 -0.070 0.000 1.207 71 V CA -0.425 61.829 62.300 -0.077 0.000 1.059 71 V CB 2.281 33.952 31.823 -0.254 0.000 1.079 71 V HN 0.918 nan 8.190 nan 0.000 0.446 72 E N 1.271 121.570 120.200 0.165 0.000 2.363 72 E HA 0.413 4.763 4.350 -0.000 0.000 0.281 72 E C -2.412 174.309 176.600 0.201 0.000 0.953 72 E CA -0.388 56.094 56.400 0.136 0.000 0.778 72 E CB 2.626 32.471 29.700 0.243 0.000 1.220 72 E HN 0.711 nan 8.360 nan 0.000 0.431 73 D N 0.784 121.269 120.400 0.143 0.000 2.879 73 D HA 0.556 5.196 4.640 -0.000 0.000 0.236 73 D C -1.491 174.905 176.300 0.161 0.000 1.171 73 D CA -0.133 53.956 54.000 0.148 0.000 0.868 73 D CB 1.945 42.811 40.800 0.110 0.000 1.598 73 D HN 0.242 nan 8.370 nan 0.000 0.497 74 S N 0.442 116.254 115.700 0.186 0.000 2.599 74 S HA 1.004 5.473 4.470 -0.000 0.000 0.287 74 S C -0.444 174.296 174.600 0.233 0.000 1.105 74 S CA -0.574 57.785 58.200 0.266 0.000 0.899 74 S CB 1.924 65.320 63.200 0.327 0.000 1.100 74 S HN 0.610 nan 8.310 nan 0.000 0.482 75 G N 0.365 109.350 108.800 0.308 0.000 2.623 75 G HA2 0.598 4.558 3.960 -0.000 0.000 0.290 75 G HA3 0.598 4.558 3.960 -0.000 0.000 0.290 75 G C -2.220 172.720 174.900 0.066 0.000 1.437 75 G CA -0.663 44.490 45.100 0.089 0.000 0.798 75 G HN 0.558 nan 8.290 nan 0.000 0.488 76 F N 0.633 120.200 119.950 -0.637 0.000 2.444 76 F HA 0.784 5.310 4.527 -0.002 0.000 0.342 76 F C -1.331 173.798 175.800 -1.118 0.000 1.121 76 F CA -1.169 56.210 58.000 -1.035 0.000 0.997 76 F CB 1.273 39.486 39.000 -1.310 0.000 1.130 76 F HN 0.269 nan 8.300 nan 0.000 0.454 77 F N 6.063 125.147 119.950 -1.442 0.000 2.499 77 F HA 0.498 5.026 4.527 0.002 0.000 0.333 77 F C -0.871 174.276 175.800 -1.088 0.000 1.138 77 F CA -1.188 56.082 58.000 -1.218 0.000 0.945 77 F CB 1.784 39.916 39.000 -1.447 0.000 1.181 77 F HN 0.059 nan 8.300 nan 0.000 0.435 78 V N 3.286 122.815 119.914 -0.642 0.000 2.370 78 V HA 0.181 4.301 4.120 -0.000 0.000 0.279 78 V C 0.870 176.884 176.094 -0.134 0.000 1.029 78 V CA -0.497 61.563 62.300 -0.400 0.000 0.870 78 V CB 1.398 33.014 31.823 -0.345 0.000 0.984 78 V HN 0.873 nan 8.190 nan 0.000 0.451 79 E N 3.760 123.928 120.200 -0.053 0.000 2.058 79 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 79 E C 2.076 178.680 176.600 0.008 0.000 0.997 79 E CA 1.682 58.092 56.400 0.016 0.000 0.801 79 E CB 0.010 29.734 29.700 0.040 0.000 0.746 79 E HN 0.902 nan 8.360 nan 0.000 0.450 80 A N -0.069 122.747 122.820 -0.005 0.000 2.209 80 A HA -0.063 4.257 4.320 -0.000 0.000 0.212 80 A C 1.437 179.008 177.584 -0.023 0.000 1.158 80 A CA 0.636 52.667 52.037 -0.009 0.000 0.742 80 A CB 0.109 19.104 19.000 -0.008 0.000 0.790 80 A HN 0.148 nan 8.150 nan 0.000 0.472 81 L N -0.917 120.294 121.223 -0.021 0.000 2.769 81 L HA 0.255 4.595 4.340 -0.000 0.000 0.240 81 L C 0.156 177.036 176.870 0.017 0.000 1.163 81 L CA 0.148 54.969 54.840 -0.033 0.000 0.962 81 L CB -1.367 40.698 42.059 0.009 0.000 1.258 81 L HN 0.530 nan 8.230 nan 0.000 0.513 82 N N -0.038 118.678 118.700 0.026 0.000 2.747 82 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 82 N C 1.084 176.656 175.510 0.103 0.000 1.107 82 N CA 0.598 53.682 53.050 0.057 0.000 0.707 82 N CB -1.072 37.442 38.487 0.044 0.000 1.054 82 N HN 0.500 nan 8.380 nan 0.000 0.555 83 G N -0.930 107.928 108.800 0.096 0.000 2.175 83 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.244 83 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.244 83 G C 0.146 175.041 174.900 -0.009 0.000 0.982 83 G CA 0.107 45.295 45.100 0.147 0.000 0.641 83 G HN 0.582 nan 8.290 nan 0.000 0.527 84 F N 3.115 122.973 119.950 -0.154 0.000 2.459 84 F HA 0.525 5.052 4.527 -0.000 0.000 0.346 84 F C -0.224 175.362 175.800 -0.356 0.000 1.128 84 F CA -1.214 56.675 58.000 -0.185 0.000 1.268 84 F CB 1.204 40.155 39.000 -0.082 0.000 1.161 84 F HN -0.063 nan 8.300 nan 0.000 0.583 85 P HA 0.095 nan 4.420 nan 0.000 0.224 85 P C 0.978 177.852 177.300 -0.710 0.000 1.157 85 P CA 1.595 63.957 63.100 -1.230 0.000 0.799 85 P CB -0.008 31.140 31.700 -0.920 0.000 0.809 86 G N 0.685 108.887 108.800 -0.997 0.000 2.596 86 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.304 86 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.304 86 G C 1.131 175.529 174.900 -0.837 0.000 1.189 86 G CA 1.327 45.633 45.100 -1.324 0.000 0.986 86 G HN 0.447 nan 8.290 nan 0.000 0.548 87 T N -0.804 113.358 114.554 -0.653 0.000 3.113 87 T HA 0.159 4.509 4.350 -0.000 0.000 0.263 87 T C 1.422 175.628 174.700 -0.824 0.000 1.143 87 T CA 2.013 63.718 62.100 -0.659 0.000 1.090 87 T CB -0.246 68.263 68.868 -0.598 0.000 0.922 87 T HN 0.641 nan 8.240 nan 0.000 0.521 88 Y N 1.410 121.616 120.300 -0.158 0.000 2.751 88 Y HA 0.426 4.976 4.550 0.001 0.000 0.289 88 Y C 2.205 178.070 175.900 -0.058 0.000 1.110 88 Y CA -0.461 57.594 58.100 -0.074 0.000 1.251 88 Y CB -0.323 38.099 38.460 -0.064 0.000 1.178 88 Y HN 0.309 nan 8.280 nan 0.000 0.540 89 S N 0.226 115.873 115.700 -0.089 0.000 2.382 89 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 89 S C 1.986 176.718 174.600 0.221 0.000 1.027 89 S CA 1.037 59.244 58.200 0.012 0.000 0.991 89 S CB 0.075 63.242 63.200 -0.055 0.000 0.823 89 S HN 0.276 nan 8.310 nan 0.000 0.469 90 K N 0.704 121.205 120.400 0.168 0.000 2.025 90 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 90 K C 1.846 178.528 176.600 0.136 0.000 1.049 90 K CA 1.352 57.722 56.287 0.138 0.000 0.933 90 K CB -0.975 31.587 32.500 0.104 0.000 0.714 90 K HN 0.597 nan 8.250 nan 0.000 0.438 91 F N 1.985 121.959 119.950 0.040 0.000 2.126 91 F HA -0.240 4.287 4.527 -0.001 0.000 0.299 91 F C 2.032 177.852 175.800 0.033 0.000 1.096 91 F CA 1.120 59.140 58.000 0.033 0.000 1.255 91 F CB -0.097 38.937 39.000 0.055 0.000 0.997 91 F HN -0.273 nan 8.300 nan 0.000 0.479 92 V N 0.370 120.309 119.914 0.040 0.000 2.358 92 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 92 V C 2.306 178.371 176.094 -0.048 0.000 1.047 92 V CA 2.004 64.267 62.300 -0.061 0.000 1.035 92 V CB -0.826 30.981 31.823 -0.028 0.000 0.658 92 V HN 0.390 nan 8.190 nan 0.000 0.452 93 Q N 0.797 120.594 119.800 -0.005 0.000 2.096 93 Q HA -0.229 4.110 4.340 -0.000 0.000 0.204 93 Q C 2.071 177.969 176.000 -0.169 0.000 0.982 93 Q CA 2.100 57.797 55.803 -0.176 0.000 0.850 93 Q CB -0.344 28.201 28.738 -0.322 0.000 0.901 93 Q HN 0.701 nan 8.270 nan 0.000 0.422 94 E N -1.046 119.060 120.200 -0.157 0.000 2.150 94 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 94 E C 1.779 178.261 176.600 -0.197 0.000 0.985 94 E CA 1.559 57.863 56.400 -0.160 0.000 0.814 94 E CB 0.068 29.695 29.700 -0.122 0.000 0.752 94 E HN 0.685 nan 8.360 nan 0.000 0.466 95 T N -0.842 113.533 114.554 -0.298 0.000 2.953 95 T HA 0.015 4.365 4.350 -0.000 0.000 0.247 95 T C 1.977 176.581 174.700 -0.160 0.000 1.029 95 T CA 0.623 62.549 62.100 -0.290 0.000 1.144 95 T CB -0.212 68.336 68.868 -0.533 0.000 0.870 95 T HN 0.267 nan 8.240 nan 0.000 0.446 96 I N -1.665 118.838 120.570 -0.113 0.000 4.227 96 I HA 0.616 4.786 4.170 -0.000 0.000 0.334 96 I C 1.202 177.319 176.117 -0.001 0.000 1.341 96 I CA -0.513 60.771 61.300 -0.025 0.000 1.123 96 I CB -0.409 37.617 38.000 0.044 0.000 1.097 96 I HN 0.404 nan 8.210 nan 0.000 0.399 97 G N 2.493 111.269 108.800 -0.039 0.000 2.625 97 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.311 97 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.311 97 G C 0.306 175.218 174.900 0.021 0.000 1.324 97 G CA 0.735 45.795 45.100 -0.066 0.000 0.918 97 G HN 0.572 nan 8.290 nan 0.000 0.556 98 N N 0.068 118.753 118.700 -0.023 0.000 2.166 98 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 98 N C 1.982 177.553 175.510 0.101 0.000 1.019 98 N CA 1.282 54.378 53.050 0.077 0.000 0.856 98 N CB -0.086 38.420 38.487 0.030 0.000 0.993 98 N HN 0.553 nan 8.380 nan 0.000 0.426 99 E N 0.628 120.861 120.200 0.055 0.000 2.077 99 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 99 E C 2.151 178.793 176.600 0.071 0.000 0.989 99 E CA 0.894 57.326 56.400 0.053 0.000 0.800 99 E CB -0.718 28.998 29.700 0.026 0.000 0.746 99 E HN 0.440 nan 8.360 nan 0.000 0.452 100 G N 1.740 110.588 108.800 0.080 0.000 2.418 100 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 100 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 100 G C 1.598 176.582 174.900 0.141 0.000 1.158 100 G CA 0.635 45.793 45.100 0.098 0.000 0.771 100 G HN 0.138 nan 8.290 nan 0.000 0.545 101 I N 1.067 121.761 120.570 0.207 0.000 2.163 101 I HA -0.112 4.058 4.170 -0.000 0.000 0.243 101 I C 2.867 179.078 176.117 0.157 0.000 1.085 101 I CA 0.974 62.419 61.300 0.242 0.000 1.347 101 I CB -1.189 37.028 38.000 0.362 0.000 1.044 101 I HN 0.164 nan 8.210 nan 0.000 0.408 102 L N 0.292 121.596 121.223 0.135 0.000 2.131 102 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 102 L C 2.526 179.434 176.870 0.063 0.000 1.092 102 L CA 1.016 55.913 54.840 0.095 0.000 0.759 102 L CB -0.720 41.389 42.059 0.084 0.000 0.903 102 L HN 0.173 nan 8.230 nan 0.000 0.435 103 K N 0.793 121.227 120.400 0.056 0.000 2.002 103 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 103 K C 1.923 178.535 176.600 0.020 0.000 1.048 103 K CA 1.548 57.855 56.287 0.032 0.000 0.930 103 K CB -0.468 32.048 32.500 0.027 0.000 0.714 103 K HN -0.021 nan 8.250 nan 0.000 0.438 104 L N 0.473 121.709 121.223 0.021 0.000 2.191 104 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 104 L C 1.633 178.501 176.870 -0.003 0.000 1.103 104 L CA 1.286 56.120 54.840 -0.010 0.000 0.769 104 L CB -0.651 41.392 42.059 -0.027 0.000 0.908 104 L HN 0.242 nan 8.230 nan 0.000 0.438 105 L N -0.751 120.487 121.223 0.025 0.000 2.592 105 L HA 0.143 4.483 4.340 -0.000 0.000 0.227 105 L C 0.951 177.834 176.870 0.021 0.000 1.127 105 L CA 0.233 55.088 54.840 0.025 0.000 0.884 105 L CB -0.842 41.247 42.059 0.050 0.000 1.065 105 L HN 0.279 nan 8.230 nan 0.000 0.457 106 E N -0.273 119.937 120.200 0.017 0.000 2.417 106 E HA 0.230 4.579 4.350 -0.000 0.000 0.261 106 E C 1.180 177.784 176.600 0.007 0.000 1.000 106 E CA 0.779 57.188 56.400 0.014 0.000 0.919 106 E CB 0.282 29.989 29.700 0.011 0.000 0.955 106 E HN 0.439 nan 8.360 nan 0.000 0.455 107 G N 3.960 112.765 108.800 0.008 0.000 2.179 107 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.260 107 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.260 107 G C -0.046 174.856 174.900 0.004 0.000 0.977 107 G CA 0.103 45.206 45.100 0.005 0.000 0.641 107 G HN 0.423 nan 8.290 nan 0.000 0.533 108 K N 0.863 121.266 120.400 0.006 0.000 2.234 108 K HA 0.351 4.670 4.320 -0.000 0.000 0.282 108 K C 0.562 177.167 176.600 0.008 0.000 1.039 108 K CA -0.588 55.701 56.287 0.005 0.000 0.928 108 K CB 1.407 33.910 32.500 0.004 0.000 1.039 108 K HN 0.074 nan 8.250 nan 0.000 0.470 109 D N 0.756 121.160 120.400 0.006 0.000 2.213 109 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 109 D C 0.051 176.357 176.300 0.009 0.000 0.961 109 D CA 0.787 54.792 54.000 0.007 0.000 0.853 109 D CB 0.388 41.191 40.800 0.005 0.000 0.967 109 D HN 0.390 nan 8.370 nan 0.000 0.496 110 N N 1.111 119.817 118.700 0.009 0.000 2.439 110 N HA 0.052 4.791 4.740 -0.000 0.000 0.243 110 N C 0.132 175.652 175.510 0.017 0.000 1.088 110 N CA 0.061 53.119 53.050 0.013 0.000 0.940 110 N CB 0.172 38.665 38.487 0.011 0.000 1.180 110 N HN -0.050 nan 8.380 nan 0.000 0.505 111 R N 2.278 122.791 120.500 0.022 0.000 2.427 111 R HA 0.193 4.533 4.340 -0.000 0.000 0.262 111 R C -0.241 176.086 176.300 0.044 0.000 0.943 111 R CA -0.275 55.845 56.100 0.033 0.000 1.081 111 R CB -0.057 30.264 30.300 0.036 0.000 1.166 111 R HN 0.555 nan 8.270 nan 0.000 0.534 112 N N 1.046 119.770 118.700 0.041 0.000 2.492 112 N HA 0.285 5.024 4.740 -0.000 0.000 0.260 112 N C -0.460 175.092 175.510 0.071 0.000 1.215 112 N CA 0.028 53.118 53.050 0.067 0.000 0.923 112 N CB 0.939 39.464 38.487 0.063 0.000 1.092 112 N HN 0.131 nan 8.380 nan 0.000 0.448 113 A N 1.357 124.264 122.820 0.147 0.000 2.536 113 A HA 0.670 4.990 4.320 -0.000 0.000 0.293 113 A C -1.978 175.778 177.584 0.286 0.000 1.119 113 A CA -0.669 51.395 52.037 0.045 0.000 0.654 113 A CB 1.063 19.969 19.000 -0.157 0.000 1.291 113 A HN 0.761 nan 8.150 nan 0.000 0.439 114 Y N -2.717 117.501 120.300 -0.136 0.000 2.604 114 Y HA 0.780 5.331 4.550 0.001 0.000 0.331 114 Y C -1.684 174.033 175.900 -0.304 0.000 1.158 114 Y CA -1.509 56.526 58.100 -0.108 0.000 1.056 114 Y CB 0.612 39.064 38.460 -0.014 0.000 1.330 114 Y HN 0.577 nan 8.280 nan 0.000 0.457 115 F N 2.350 122.198 119.950 -0.170 0.000 2.470 115 F HA 0.709 5.235 4.527 -0.002 0.000 0.329 115 F C -0.028 175.719 175.800 -0.087 0.000 1.072 115 F CA -0.704 57.095 58.000 -0.336 0.000 0.989 115 F CB 2.064 40.475 39.000 -0.981 0.000 1.193 115 F HN 0.603 nan 8.300 nan 0.000 0.481 116 K N 1.068 121.634 120.400 0.277 0.000 2.543 116 K HA 0.480 4.800 4.320 -0.000 0.000 0.255 116 K C -1.835 175.028 176.600 0.439 0.000 0.934 116 K CA -0.487 56.016 56.287 0.360 0.000 0.810 116 K CB 2.099 34.756 32.500 0.262 0.000 1.315 116 K HN 0.652 nan 8.250 nan 0.000 0.433 117 T N 2.107 116.887 114.554 0.378 0.000 2.863 117 T HA 0.478 4.828 4.350 -0.000 0.000 0.285 117 T C -1.296 173.477 174.700 0.121 0.000 1.009 117 T CA -0.582 61.676 62.100 0.263 0.000 0.989 117 T CB 1.605 70.587 68.868 0.190 0.000 1.004 117 T HN 0.274 nan 8.240 nan 0.000 0.455 118 V N 4.034 123.990 119.914 0.071 0.000 2.483 118 V HA 0.508 4.627 4.120 -0.000 0.000 0.297 118 V C -0.380 175.679 176.094 -0.059 0.000 1.027 118 V CA -0.790 61.514 62.300 0.006 0.000 0.855 118 V CB 1.583 33.416 31.823 0.015 0.000 0.995 118 V HN 0.793 nan 8.190 nan 0.000 0.424 119 I N 3.325 123.818 120.570 -0.130 0.000 2.428 119 I HA 0.637 4.807 4.170 -0.000 0.000 0.296 119 I C 0.833 176.845 176.117 -0.175 0.000 0.985 119 I CA -0.107 61.045 61.300 -0.247 0.000 1.260 119 I CB 1.748 39.462 38.000 -0.476 0.000 1.389 119 I HN 0.731 nan 8.210 nan 0.000 0.484 120 G N 5.298 113.980 108.800 -0.196 0.000 2.468 120 G HA2 0.382 4.342 3.960 -0.000 0.000 0.315 120 G HA3 0.382 4.342 3.960 -0.000 0.000 0.315 120 G C -1.447 173.370 174.900 -0.139 0.000 1.203 120 G CA -0.256 44.752 45.100 -0.153 0.000 0.962 120 G HN 0.443 nan 8.290 nan 0.000 0.476 121 Y N 1.803 121.977 120.300 -0.210 0.000 2.419 121 Y HA 0.662 5.216 4.550 0.008 0.000 0.328 121 Y C -0.270 175.567 175.900 -0.106 0.000 1.162 121 Y CA -1.152 56.868 58.100 -0.134 0.000 1.174 121 Y CB 1.986 40.454 38.460 0.013 0.000 1.228 121 Y HN 0.615 nan 8.280 nan 0.000 0.473 122 C N 6.203 124.954 119.300 -0.915 0.000 2.931 122 C HA 0.573 5.033 4.460 -0.000 0.000 0.370 122 C C -1.612 172.829 174.990 -0.914 0.000 1.071 122 C CA -0.325 58.261 59.018 -0.720 0.000 1.266 122 C CB 0.192 27.691 27.740 -0.402 0.000 1.691 122 C HN 1.036 nan 8.230 nan 0.000 0.511 123 D N 2.574 122.486 120.400 -0.813 0.000 3.009 123 D HA 0.341 4.981 4.640 -0.000 0.000 0.318 123 D C 0.833 176.657 176.300 -0.793 0.000 1.273 123 D CA -0.346 53.226 54.000 -0.713 0.000 1.001 123 D CB 0.141 40.862 40.800 -0.132 0.000 1.411 123 D HN 0.397 nan 8.370 nan 0.000 0.577 124 E N 0.183 120.224 120.200 -0.265 0.000 2.219 124 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 124 E C 0.596 177.137 176.600 -0.099 0.000 0.998 124 E CA 1.122 57.476 56.400 -0.077 0.000 0.818 124 E CB -0.724 29.025 29.700 0.081 0.000 0.741 124 E HN 0.430 nan 8.360 nan 0.000 0.477 125 N N 1.059 119.712 118.700 -0.078 0.000 2.398 125 N HA 0.130 4.870 4.740 -0.000 0.000 0.188 125 N C 0.918 176.393 175.510 -0.057 0.000 1.122 125 N CA 1.015 54.051 53.050 -0.023 0.000 0.866 125 N CB 0.963 39.485 38.487 0.059 0.000 0.970 125 N HN 0.360 nan 8.380 nan 0.000 0.462 126 G N -0.430 108.270 108.800 -0.167 0.000 2.434 126 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.671 126 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.671 126 G C -1.167 173.637 174.900 -0.161 0.000 1.280 126 G CA -0.764 44.240 45.100 -0.161 0.000 0.975 126 G HN -0.028 nan 8.290 nan 0.000 0.510 127 V N 0.847 120.682 119.914 -0.131 0.000 2.567 127 V HA 0.758 4.877 4.120 -0.000 0.000 0.289 127 V C 0.773 176.802 176.094 -0.109 0.000 1.049 127 V CA -0.217 62.008 62.300 -0.126 0.000 0.969 127 V CB 1.543 33.294 31.823 -0.120 0.000 0.995 127 V HN 0.779 nan 8.190 nan 0.000 0.471 128 R N 3.533 123.951 120.500 -0.136 0.000 2.574 128 R HA 0.631 4.971 4.340 -0.000 0.000 0.288 128 R C -1.560 174.380 176.300 -0.599 0.000 1.004 128 R CA -0.726 55.160 56.100 -0.357 0.000 0.895 128 R CB 2.000 32.069 30.300 -0.384 0.000 1.191 128 R HN 0.577 nan 8.270 nan 0.000 0.444 129 L N 3.669 124.468 121.223 -0.706 0.000 2.317 129 L HA 0.584 4.923 4.340 -0.000 0.000 0.281 129 L C -0.987 175.322 176.870 -0.935 0.000 1.024 129 L CA -0.646 53.825 54.840 -0.615 0.000 0.810 129 L CB 0.979 42.853 42.059 -0.307 0.000 1.240 129 L HN 0.446 nan 8.230 nan 0.000 0.427 130 F N 1.583 121.450 119.950 -0.138 0.000 2.536 130 F HA 0.508 5.033 4.527 -0.004 0.000 0.322 130 F C -0.043 175.696 175.800 -0.101 0.000 1.144 130 F CA -0.812 57.122 58.000 -0.110 0.000 0.924 130 F CB 1.733 40.664 39.000 -0.116 0.000 1.181 130 F HN 0.285 nan 8.300 nan 0.000 0.438 131 K N 1.308 121.769 120.400 0.101 0.000 2.295 131 K HA 0.946 5.265 4.320 -0.000 0.000 0.239 131 K C -0.422 176.228 176.600 0.084 0.000 0.991 131 K CA -1.347 54.977 56.287 0.062 0.000 0.845 131 K CB 2.542 35.057 32.500 0.025 0.000 1.197 131 K HN 0.779 nan 8.250 nan 0.000 0.441 132 G N 0.831 109.694 108.800 0.105 0.000 2.746 132 G HA2 0.679 4.639 3.960 -0.000 0.000 0.297 132 G HA3 0.679 4.639 3.960 -0.000 0.000 0.297 132 G C -1.413 173.611 174.900 0.207 0.000 1.426 132 G CA -0.465 44.722 45.100 0.145 0.000 0.989 132 G HN 0.445 nan 8.290 nan 0.000 0.520 133 I N 0.438 121.127 120.570 0.197 0.000 2.894 133 I HA 0.595 4.765 4.170 -0.000 0.000 0.302 133 I C -1.151 175.126 176.117 0.266 0.000 1.188 133 I CA -1.307 60.126 61.300 0.222 0.000 1.014 133 I CB 2.783 40.814 38.000 0.052 0.000 1.242 133 I HN 0.390 nan 8.210 nan 0.000 0.430 134 V N 5.783 125.906 119.914 0.349 0.000 2.524 134 V HA 0.437 4.557 4.120 -0.000 0.000 0.297 134 V C -0.780 175.603 176.094 0.481 0.000 1.035 134 V CA -0.449 62.102 62.300 0.418 0.000 0.867 134 V CB 1.809 33.993 31.823 0.602 0.000 1.004 134 V HN 0.623 nan 8.190 nan 0.000 0.426 135 K N 4.624 125.238 120.400 0.357 0.000 2.118 135 K HA 0.834 5.154 4.320 -0.000 0.000 0.267 135 K C 0.252 177.051 176.600 0.331 0.000 0.991 135 K CA 0.082 56.577 56.287 0.346 0.000 0.916 135 K CB 1.977 34.563 32.500 0.144 0.000 1.041 135 K HN 0.941 nan 8.250 nan 0.000 0.455 136 G N 0.958 109.940 108.800 0.304 0.000 2.604 136 G HA2 0.388 4.348 3.960 -0.000 0.000 0.242 136 G HA3 0.388 4.348 3.960 -0.000 0.000 0.242 136 G C -1.630 173.247 174.900 -0.039 0.000 1.208 136 G CA -0.738 44.288 45.100 -0.124 0.000 0.912 136 G HN 0.632 nan 8.290 nan 0.000 0.502 137 R N -1.162 119.197 120.500 -0.235 0.000 2.739 137 R HA 0.691 5.031 4.340 -0.000 0.000 0.271 137 R C -1.597 174.698 176.300 -0.008 0.000 1.010 137 R CA -0.718 55.360 56.100 -0.036 0.000 0.897 137 R CB 1.583 31.856 30.300 -0.046 0.000 1.236 137 R HN 0.466 nan 8.270 nan 0.000 0.466 138 V N 2.197 122.178 119.914 0.112 0.000 2.498 138 V HA 0.235 4.355 4.120 -0.000 0.000 0.279 138 V C 0.673 176.819 176.094 0.087 0.000 1.048 138 V CA -0.458 61.945 62.300 0.172 0.000 0.967 138 V CB 1.225 33.172 31.823 0.206 0.000 0.988 138 V HN 0.931 nan 8.190 nan 0.000 0.473 139 S N 3.189 118.939 115.700 0.083 0.000 2.632 139 S HA 0.294 4.764 4.470 -0.000 0.000 0.267 139 S C 0.633 175.271 174.600 0.064 0.000 1.276 139 S CA -0.676 57.556 58.200 0.052 0.000 0.998 139 S CB 1.025 64.252 63.200 0.044 0.000 0.953 139 S HN 0.734 nan 8.310 nan 0.000 0.547 140 E N 0.790 121.018 120.200 0.046 0.000 2.435 140 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 140 E C 0.383 177.012 176.600 0.048 0.000 1.029 140 E CA 0.500 56.927 56.400 0.045 0.000 0.865 140 E CB 0.033 29.752 29.700 0.032 0.000 0.833 140 E HN 0.797 nan 8.360 nan 0.000 0.510 141 E N 0.376 120.606 120.200 0.050 0.000 2.433 141 E HA 0.224 4.574 4.350 -0.000 0.000 0.278 141 E C -0.563 176.071 176.600 0.057 0.000 0.976 141 E CA -0.891 55.538 56.400 0.048 0.000 0.793 141 E CB 1.099 30.822 29.700 0.037 0.000 1.311 141 E HN -0.204 nan 8.360 nan 0.000 0.460 142 I N 1.616 122.218 120.570 0.054 0.000 2.517 142 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 142 I C 0.408 176.558 176.117 0.054 0.000 1.106 142 I CA 0.204 61.539 61.300 0.059 0.000 1.402 142 I CB -0.591 37.436 38.000 0.046 0.000 1.399 142 I HN 0.363 nan 8.210 nan 0.000 0.535 143 R N 4.093 124.633 120.500 0.066 0.000 2.451 143 R HA 0.533 4.872 4.340 -0.000 0.000 0.307 143 R C -0.646 175.701 176.300 0.079 0.000 0.965 143 R CA -0.416 55.722 56.100 0.063 0.000 0.865 143 R CB 2.079 32.416 30.300 0.062 0.000 1.174 143 R HN 0.621 nan 8.270 nan 0.000 0.455 144 S N 1.456 117.193 115.700 0.062 0.000 2.540 144 S HA 0.346 4.816 4.470 -0.000 0.000 0.275 144 S C -0.354 174.259 174.600 0.022 0.000 1.123 144 S CA -0.772 57.467 58.200 0.065 0.000 0.907 144 S CB 1.349 64.581 63.200 0.053 0.000 1.081 144 S HN 0.636 nan 8.310 nan 0.000 0.476 145 K N 1.905 122.306 120.400 0.001 0.000 2.455 145 K HA 0.301 4.621 4.320 -0.000 0.000 0.206 145 K C 0.851 177.225 176.600 -0.378 0.000 1.027 145 K CA 0.357 56.556 56.287 -0.147 0.000 1.113 145 K CB 0.660 33.101 32.500 -0.099 0.000 0.850 145 K HN 1.040 nan 8.250 nan 0.000 0.503 146 G N 0.959 109.641 108.800 -0.197 0.000 2.143 146 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 146 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 146 G C 0.275 175.076 174.900 -0.164 0.000 0.991 146 G CA 0.143 45.134 45.100 -0.182 0.000 0.689 146 G HN 0.318 nan 8.290 nan 0.000 0.522 147 Y N 0.126 120.445 120.300 0.031 0.000 2.476 147 Y HA 0.404 4.955 4.550 0.002 0.000 0.283 147 Y C 2.142 178.020 175.900 -0.036 0.000 1.109 147 Y CA 0.791 58.891 58.100 0.000 0.000 1.246 147 Y CB 0.081 38.544 38.460 0.004 0.000 1.068 147 Y HN 0.449 nan 8.280 nan 0.000 0.552 148 G N -1.487 107.411 108.800 0.163 0.000 3.217 148 G HA2 0.478 4.437 3.960 -0.000 0.000 0.213 148 G HA3 0.478 4.437 3.960 -0.000 0.000 0.213 148 G C -1.456 173.566 174.900 0.203 0.000 1.294 148 G CA -0.397 44.733 45.100 0.050 0.000 0.987 148 G HN -0.160 nan 8.290 nan 0.000 0.584 149 F N -0.300 119.673 119.950 0.038 0.000 2.538 149 F HA 0.695 5.223 4.527 0.001 0.000 0.325 149 F C 1.219 177.022 175.800 0.005 0.000 1.066 149 F CA -0.645 57.360 58.000 0.008 0.000 0.946 149 F CB 1.271 40.270 39.000 -0.002 0.000 1.199 149 F HN 0.894 nan 8.300 nan 0.000 0.473 150 A N 2.097 124.989 122.820 0.120 0.000 5.197 150 A HA -0.381 3.939 4.320 -0.000 0.000 0.365 150 A C 1.498 179.014 177.584 -0.114 0.000 1.556 150 A CA 2.626 54.593 52.037 -0.117 0.000 0.700 150 A CB -2.086 16.763 19.000 -0.252 0.000 1.540 150 A HN 0.801 nan 8.150 nan 0.000 0.422 151 Y N 1.032 121.354 120.300 0.037 0.000 2.639 151 Y HA -0.063 4.487 4.550 -0.000 0.000 0.297 151 Y C 2.043 177.978 175.900 0.057 0.000 1.151 151 Y CA 0.792 58.818 58.100 -0.123 0.000 1.335 151 Y CB -0.229 37.826 38.460 -0.674 0.000 0.994 151 Y HN 0.475 nan 8.280 nan 0.000 0.548 152 D N -0.422 120.182 120.400 0.339 0.000 2.218 152 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 152 D C 2.071 178.562 176.300 0.319 0.000 0.976 152 D CA 1.598 55.854 54.000 0.426 0.000 0.853 152 D CB -0.325 40.685 40.800 0.350 0.000 0.939 152 D HN 0.401 nan 8.370 nan 0.000 0.481 153 S N 0.298 116.124 115.700 0.210 0.000 2.555 153 S HA -0.042 4.428 4.470 -0.000 0.000 0.230 153 S C 1.736 176.424 174.600 0.146 0.000 0.978 153 S CA 0.123 58.418 58.200 0.158 0.000 0.934 153 S CB -0.551 62.713 63.200 0.107 0.000 0.766 153 S HN 0.536 nan 8.310 nan 0.000 0.533 154 I N -3.563 117.111 120.570 0.173 0.000 4.102 154 I HA 0.568 4.738 4.170 -0.000 0.000 0.325 154 I C -0.322 175.929 176.117 0.223 0.000 1.471 154 I CA -0.873 60.529 61.300 0.169 0.000 1.133 154 I CB 0.229 38.336 38.000 0.179 0.000 1.184 154 I HN 0.127 nan 8.210 nan 0.000 0.451 155 F N 2.862 122.834 119.950 0.037 0.000 2.444 155 F HA 0.671 5.196 4.527 -0.002 0.000 0.342 155 F C -0.682 175.030 175.800 -0.147 0.000 1.121 155 F CA -0.852 57.135 58.000 -0.022 0.000 0.997 155 F CB 1.379 40.382 39.000 0.004 0.000 1.130 155 F HN -0.135 nan 8.300 nan 0.000 0.454 156 I N 8.666 128.781 120.570 -0.757 0.000 2.330 156 I HA 0.323 4.492 4.170 -0.000 0.000 0.289 156 I C -2.239 173.238 176.117 -1.068 0.000 1.001 156 I CA -2.216 58.694 61.300 -0.650 0.000 1.193 156 I CB 1.566 39.386 38.000 -0.300 0.000 1.345 156 I HN 0.396 nan 8.210 nan 0.000 0.461 157 P HA 0.213 nan 4.420 nan 0.000 0.286 157 P C -0.056 177.135 177.300 -0.181 0.000 1.269 157 P CA 0.007 62.809 63.100 -0.497 0.000 0.787 157 P CB 1.067 32.731 31.700 -0.059 0.000 0.920 158 E N 1.632 121.774 120.200 -0.095 0.000 3.422 158 E HA -0.294 4.056 4.350 -0.000 0.000 0.426 158 E C 0.681 177.259 176.600 -0.038 0.000 1.588 158 E CA 1.529 57.919 56.400 -0.017 0.000 1.437 158 E CB -1.344 28.386 29.700 0.049 0.000 1.496 158 E HN 0.579 nan 8.360 nan 0.000 0.445 159 E N 1.453 121.647 120.200 -0.009 0.000 2.465 159 E HA 0.069 4.419 4.350 -0.000 0.000 0.191 159 E C 0.119 176.711 176.600 -0.014 0.000 1.053 159 E CA 0.141 56.535 56.400 -0.010 0.000 0.869 159 E CB 0.217 29.921 29.700 0.006 0.000 0.977 159 E HN 0.198 nan 8.360 nan 0.000 0.483 160 E N 0.784 120.968 120.200 -0.026 0.000 2.369 160 E HA 0.038 4.388 4.350 -0.000 0.000 0.255 160 E C 0.834 177.413 176.600 -0.034 0.000 1.172 160 E CA 0.180 56.569 56.400 -0.019 0.000 0.932 160 E CB 0.837 30.529 29.700 -0.014 0.000 1.040 160 E HN 0.066 nan 8.360 nan 0.000 0.454 161 E N 0.513 120.704 120.200 -0.016 0.000 2.514 161 E HA 0.096 4.446 4.350 -0.000 0.000 0.215 161 E C 0.079 176.675 176.600 -0.007 0.000 0.946 161 E CA 0.070 56.461 56.400 -0.014 0.000 1.038 161 E CB 0.850 30.550 29.700 0.000 0.000 1.069 161 E HN 0.252 nan 8.360 nan 0.000 0.503 162 R N 1.227 121.731 120.500 0.006 0.000 2.536 162 R HA 0.327 4.667 4.340 -0.000 0.000 0.279 162 R C 0.546 176.857 176.300 0.018 0.000 1.001 162 R CA -0.180 55.939 56.100 0.033 0.000 1.027 162 R CB 1.091 31.431 30.300 0.066 0.000 1.096 162 R HN -0.033 nan 8.270 nan 0.000 0.502 163 T N -1.679 112.907 114.554 0.054 0.000 2.824 163 T HA 0.174 4.524 4.350 -0.000 0.000 0.277 163 T C 1.026 175.855 174.700 0.215 0.000 0.975 163 T CA -0.590 61.546 62.100 0.060 0.000 0.966 163 T CB 0.370 69.301 68.868 0.105 0.000 1.054 163 T HN 0.283 nan 8.240 nan 0.000 0.533 164 F N 0.777 120.833 119.950 0.176 0.000 2.216 164 F HA 0.110 4.635 4.527 -0.002 0.000 0.300 164 F C 2.796 178.677 175.800 0.136 0.000 1.085 164 F CA 0.502 58.597 58.000 0.159 0.000 1.326 164 F CB -1.475 37.649 39.000 0.206 0.000 1.027 164 F HN 0.780 nan 8.300 nan 0.000 0.497 165 A N -0.418 122.616 122.820 0.356 0.000 2.172 165 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 165 A C 1.596 179.375 177.584 0.325 0.000 1.154 165 A CA 1.145 53.353 52.037 0.285 0.000 0.701 165 A CB -0.649 18.476 19.000 0.208 0.000 0.789 165 A HN 0.475 nan 8.150 nan 0.000 0.465 166 E N -1.082 119.302 120.200 0.308 0.000 2.548 166 E HA 0.298 4.648 4.350 -0.000 0.000 0.206 166 E C -0.391 176.388 176.600 0.298 0.000 1.005 166 E CA -0.183 56.419 56.400 0.335 0.000 0.951 166 E CB 0.358 30.172 29.700 0.190 0.000 1.035 166 E HN 0.560 nan 8.360 nan 0.000 0.470 167 M N 1.150 120.844 119.600 0.157 0.000 2.528 167 M HA 0.277 4.757 4.480 -0.000 0.000 0.321 167 M C 0.132 176.050 176.300 -0.638 0.000 1.153 167 M CA -0.792 54.436 55.300 -0.120 0.000 0.951 167 M CB 2.034 34.650 32.600 0.026 0.000 1.705 167 M HN -0.087 nan 8.290 nan 0.000 0.451 168 T N -2.063 112.059 114.554 -0.721 0.000 2.899 168 T HA 0.224 4.574 4.350 -0.000 0.000 0.284 168 T C 1.007 175.454 174.700 -0.421 0.000 1.004 168 T CA -0.577 61.010 62.100 -0.856 0.000 1.043 168 T CB 1.030 69.571 68.868 -0.545 0.000 1.013 168 T HN 0.693 nan 8.240 nan 0.000 0.518 169 T N 1.538 115.894 114.554 -0.329 0.000 2.680 169 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 169 T C 1.909 176.502 174.700 -0.179 0.000 1.033 169 T CA 2.037 64.001 62.100 -0.226 0.000 1.152 169 T CB -0.372 68.395 68.868 -0.167 0.000 0.859 169 T HN 0.858 nan 8.240 nan 0.000 0.452 170 E N 1.490 121.597 120.200 -0.155 0.000 2.152 170 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 170 E C 1.817 178.360 176.600 -0.094 0.000 0.983 170 E CA 0.921 57.257 56.400 -0.107 0.000 0.818 170 E CB -0.431 29.218 29.700 -0.085 0.000 0.758 170 E HN 0.598 nan 8.360 nan 0.000 0.467 171 E N 0.920 121.050 120.200 -0.117 0.000 2.274 171 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 171 E C 1.390 177.966 176.600 -0.040 0.000 0.996 171 E CA 0.699 57.057 56.400 -0.070 0.000 0.840 171 E CB 0.082 29.736 29.700 -0.076 0.000 0.772 171 E HN 0.252 nan 8.360 nan 0.000 0.491 172 K N -0.034 120.312 120.400 -0.089 0.000 2.358 172 K HA 0.077 4.397 4.320 -0.000 0.000 0.200 172 K C 1.892 178.438 176.600 -0.090 0.000 1.030 172 K CA 0.422 56.656 56.287 -0.088 0.000 1.097 172 K CB 0.688 33.032 32.500 -0.260 0.000 0.862 172 K HN -0.008 nan 8.250 nan 0.000 0.534 173 S N 1.052 116.702 115.700 -0.083 0.000 2.419 173 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 173 S C 1.721 176.306 174.600 -0.025 0.000 1.016 173 S CA 0.931 59.090 58.200 -0.069 0.000 0.974 173 S CB -0.044 63.116 63.200 -0.067 0.000 0.786 173 S HN 0.189 nan 8.310 nan 0.000 0.492 174 Q N 0.686 120.488 119.800 0.003 0.000 2.378 174 Q HA 0.374 4.714 4.340 -0.000 0.000 0.216 174 Q C 2.102 178.143 176.000 0.068 0.000 0.892 174 Q CA 0.624 56.445 55.803 0.031 0.000 0.931 174 Q CB -0.010 28.746 28.738 0.029 0.000 1.086 174 Q HN 0.904 nan 8.270 nan 0.000 0.528 175 I N -1.816 118.809 120.570 0.091 0.000 3.941 175 I HA 0.199 4.369 4.170 -0.000 0.000 0.321 175 I C 0.938 177.194 176.117 0.230 0.000 1.284 175 I CA -0.242 61.155 61.300 0.162 0.000 1.226 175 I CB 0.186 38.308 38.000 0.204 0.000 1.045 175 I HN -0.137 nan 8.210 nan 0.000 0.420 176 S N 1.904 117.698 115.700 0.157 0.000 2.579 176 S HA 0.018 4.488 4.470 -0.000 0.000 0.275 176 S C 1.459 176.194 174.600 0.225 0.000 1.345 176 S CA 0.171 58.484 58.200 0.187 0.000 1.031 176 S CB 0.317 63.459 63.200 -0.095 0.000 0.892 176 S HN 0.539 nan 8.310 nan 0.000 0.529 177 H N 3.201 122.380 119.070 0.182 0.000 2.387 177 H HA -0.037 4.519 4.556 -0.001 0.000 0.299 177 H C 1.798 177.214 175.328 0.147 0.000 1.090 177 H CA 1.623 57.784 56.048 0.188 0.000 1.332 177 H CB -0.653 29.259 29.762 0.250 0.000 1.386 177 H HN 0.711 nan 8.280 nan 0.000 0.516 178 R N 0.658 120.974 120.500 -0.306 0.000 2.075 178 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 178 R C 2.436 178.830 176.300 0.157 0.000 1.126 178 R CA 1.449 57.492 56.100 -0.096 0.000 0.963 178 R CB -0.087 30.094 30.300 -0.199 0.000 0.858 178 R HN 0.244 nan 8.270 nan 0.000 0.435 179 K N 1.854 122.302 120.400 0.079 0.000 2.026 179 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 179 K C 1.711 178.407 176.600 0.160 0.000 1.048 179 K CA 1.685 58.049 56.287 0.128 0.000 0.929 179 K CB -0.029 32.503 32.500 0.054 0.000 0.713 179 K HN 0.001 nan 8.250 nan 0.000 0.439 180 K N 0.041 120.521 120.400 0.134 0.000 2.097 180 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 180 K C 2.191 178.859 176.600 0.114 0.000 1.049 180 K CA 1.245 57.608 56.287 0.127 0.000 0.933 180 K CB -0.276 32.309 32.500 0.142 0.000 0.717 180 K HN 0.281 nan 8.250 nan 0.000 0.442 181 A N 1.000 123.874 122.820 0.089 0.000 1.898 181 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 181 A C 1.890 179.440 177.584 -0.057 0.000 1.181 181 A CA 1.193 53.229 52.037 -0.002 0.000 0.620 181 A CB -0.629 18.306 19.000 -0.108 0.000 0.819 181 A HN 0.177 nan 8.150 nan 0.000 0.442 182 F N 0.351 120.348 119.950 0.077 0.000 2.365 182 F HA -0.047 4.476 4.527 -0.005 0.000 0.300 182 F C 2.388 178.229 175.800 0.068 0.000 1.090 182 F CA 1.259 59.317 58.000 0.095 0.000 1.408 182 F CB 0.031 39.078 39.000 0.078 0.000 1.060 182 F HN 0.208 nan 8.300 nan 0.000 0.534 183 E N 0.062 120.378 120.200 0.193 0.000 2.152 183 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 183 E C 2.117 178.747 176.600 0.050 0.000 0.983 183 E CA 0.677 57.138 56.400 0.101 0.000 0.818 183 E CB -0.176 29.574 29.700 0.083 0.000 0.758 183 E HN 0.402 nan 8.360 nan 0.000 0.467 184 E N 0.157 120.394 120.200 0.062 0.000 2.107 184 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 184 E C 1.906 178.417 176.600 -0.149 0.000 0.982 184 E CA 0.335 56.770 56.400 0.058 0.000 0.809 184 E CB -0.332 29.470 29.700 0.171 0.000 0.756 184 E HN 0.286 nan 8.360 nan 0.000 0.459 185 F N 1.822 121.469 119.950 -0.504 0.000 2.186 185 F HA -0.164 4.366 4.527 0.004 0.000 0.299 185 F C 2.453 178.021 175.800 -0.388 0.000 1.090 185 F CA 1.264 58.685 58.000 -0.965 0.000 1.307 185 F CB 0.179 38.804 39.000 -0.624 0.000 1.019 185 F HN -0.101 nan 8.300 nan 0.000 0.489 186 K N 0.746 120.997 120.400 -0.248 0.000 2.057 186 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 186 K C 2.136 178.596 176.600 -0.233 0.000 1.049 186 K CA 1.597 57.729 56.287 -0.258 0.000 0.931 186 K CB -0.112 32.334 32.500 -0.089 0.000 0.714 186 K HN 0.187 nan 8.250 nan 0.000 0.440 187 K N 0.036 120.355 120.400 -0.135 0.000 2.001 187 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 187 K C 1.928 178.461 176.600 -0.112 0.000 1.050 187 K CA 2.163 58.402 56.287 -0.081 0.000 0.934 187 K CB -0.407 32.092 32.500 -0.001 0.000 0.718 187 K HN 0.199 nan 8.250 nan 0.000 0.443 188 F N 1.334 121.119 119.950 -0.275 0.000 2.120 188 F HA -0.240 4.282 4.527 -0.009 0.000 0.300 188 F C 1.502 177.098 175.800 -0.341 0.000 1.095 188 F CA 1.475 59.317 58.000 -0.262 0.000 1.249 188 F CB -0.148 38.641 39.000 -0.351 0.000 0.995 188 F HN -0.033 nan 8.300 nan 0.000 0.480 189 L N -0.338 120.434 121.223 -0.750 0.000 2.072 189 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 189 L C 2.488 179.061 176.870 -0.496 0.000 1.079 189 L CA 0.821 55.183 54.840 -0.796 0.000 0.752 189 L CB -0.736 40.921 42.059 -0.670 0.000 0.906 189 L HN 0.272 nan 8.230 nan 0.000 0.436 190 L N -0.095 120.920 121.223 -0.347 0.000 1.925 190 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 190 L C 1.561 178.305 176.870 -0.210 0.000 1.082 190 L CA 1.247 55.950 54.840 -0.229 0.000 0.764 190 L CB -0.598 41.365 42.059 -0.160 0.000 0.887 190 L HN 0.286 nan 8.230 nan 0.000 0.432 191 D N 0.414 120.709 120.400 -0.174 0.000 2.387 191 D HA -0.077 4.563 4.640 -0.000 0.000 0.257 191 D C 0.707 176.903 176.300 -0.174 0.000 1.198 191 D CA 0.377 54.297 54.000 -0.134 0.000 0.945 191 D CB -0.541 40.211 40.800 -0.080 0.000 0.907 191 D HN 0.204 nan 8.370 nan 0.000 0.518 192 R N 0.707 121.039 120.500 -0.278 0.000 2.531 192 R HA 0.323 4.662 4.340 -0.000 0.000 0.273 192 R C 0.048 176.225 176.300 -0.204 0.000 1.070 192 R CA -0.489 55.411 56.100 -0.333 0.000 1.112 192 R CB 0.510 30.459 30.300 -0.584 0.000 1.049 192 R HN -0.185 nan 8.270 nan 0.000 0.508 193 I N 0.000 120.479 120.570 -0.152 0.000 2.984 193 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 193 I CA 0.000 61.245 61.300 -0.092 0.000 1.566 193 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 193 I HN 0.000 nan 8.210 nan 0.000 0.494