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 1pzl_1_A DATA FIRST_RESID 137 DATA SEQUENCE LASLPSINAL LQAEVLSRQI TXXXXXXNGD IRAKKIASIA DVCESMKEQL DATA SEQUENCE LVLVEWAKYI PAFCELPLDD QVALLRAHAG EHLLLGATKR SMVFKDVLLL DATA SEQUENCE GNDYIVPRHC PELAEMSRVS IRILDELVLP FQELQIDDNE YAYLKAIIFF DATA SEQUENCE DPDAKGLSDP GKIKRLRSQV QVSLEDYIND RQYDSRGRFG ELLLLLPTLQ DATA SEQUENCE SITWQMIEQI QFIKLFGMAK IDNLLQEMLL GGS 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 137 L HA 0.000 nan 4.340 nan 0.000 0.249 137 L C 0.000 176.863 176.870 -0.011 0.000 1.165 137 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 137 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 138 A N -0.630 122.180 122.820 -0.017 0.000 2.276 138 A HA 0.284 4.604 4.320 -0.000 0.000 0.212 138 A C 1.221 178.786 177.584 -0.033 0.000 1.230 138 A CA 1.032 53.057 52.037 -0.021 0.000 0.844 138 A CB -0.740 18.247 19.000 -0.022 0.000 0.860 138 A HN 0.707 nan 8.150 nan 0.000 0.486 139 S N -1.856 113.823 115.700 -0.034 0.000 2.549 139 S HA 0.087 4.557 4.470 -0.000 0.000 0.225 139 S C 1.449 176.032 174.600 -0.027 0.000 1.039 139 S CA 0.354 58.524 58.200 -0.050 0.000 0.942 139 S CB -0.389 62.775 63.200 -0.060 0.000 0.881 139 S HN 0.245 nan 8.310 nan 0.000 0.503 140 L N 3.228 124.445 121.223 -0.010 0.000 1.990 140 L HA 0.076 4.416 4.340 -0.000 0.000 0.213 140 L C -1.132 175.738 176.870 -0.001 0.000 1.072 140 L CA 2.079 56.922 54.840 0.004 0.000 0.755 140 L CB -1.427 40.635 42.059 0.006 0.000 0.889 140 L HN 0.153 nan 8.230 nan 0.000 0.432 141 P HA -0.136 nan 4.420 nan 0.000 0.216 141 P C 1.842 179.133 177.300 -0.015 0.000 1.153 141 P CA 1.911 65.006 63.100 -0.009 0.000 0.858 141 P CB -0.016 31.679 31.700 -0.009 0.000 0.789 142 S N -1.097 114.589 115.700 -0.024 0.000 2.371 142 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 142 S C 1.885 176.474 174.600 -0.018 0.000 1.029 142 S CA 0.923 59.105 58.200 -0.030 0.000 0.978 142 S CB -0.980 62.176 63.200 -0.072 0.000 0.833 142 S HN 0.101 nan 8.310 nan 0.000 0.466 143 I N 2.228 122.798 120.570 0.001 0.000 2.226 143 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 143 I C 1.767 177.880 176.117 -0.007 0.000 1.100 143 I CA 0.888 62.212 61.300 0.040 0.000 1.374 143 I CB -0.397 37.658 38.000 0.091 0.000 1.057 143 I HN 0.223 nan 8.210 nan 0.000 0.413 144 N N 1.082 119.777 118.700 -0.009 0.000 2.453 144 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 144 N C 1.533 177.008 175.510 -0.058 0.000 1.041 144 N CA 1.198 54.232 53.050 -0.027 0.000 0.900 144 N CB -0.144 38.338 38.487 -0.010 0.000 0.961 144 N HN 0.339 nan 8.380 nan 0.000 0.443 145 A N 0.152 122.935 122.820 -0.062 0.000 2.275 145 A HA 0.190 4.510 4.320 -0.000 0.000 0.212 145 A C 2.092 179.595 177.584 -0.136 0.000 1.201 145 A CA -0.113 51.872 52.037 -0.086 0.000 0.843 145 A CB -0.210 18.753 19.000 -0.062 0.000 0.873 145 A HN 0.127 nan 8.150 nan 0.000 0.492 146 L N -0.809 120.334 121.223 -0.132 0.000 2.046 146 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 146 L C 2.532 179.338 176.870 -0.107 0.000 1.077 146 L CA 1.188 55.953 54.840 -0.125 0.000 0.747 146 L CB -0.540 41.435 42.059 -0.139 0.000 0.896 146 L HN 0.426 nan 8.230 nan 0.000 0.432 147 L N -0.419 120.711 121.223 -0.155 0.000 2.027 147 L HA -0.245 4.095 4.340 -0.000 0.000 0.206 147 L C 2.817 179.622 176.870 -0.107 0.000 1.074 147 L CA 1.410 56.179 54.840 -0.119 0.000 0.745 147 L CB -0.323 41.658 42.059 -0.131 0.000 0.898 147 L HN 0.425 nan 8.230 nan 0.000 0.433 148 Q N -0.288 119.421 119.800 -0.152 0.000 2.061 148 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 148 Q C 2.118 177.895 176.000 -0.370 0.000 0.984 148 Q CA 2.047 57.712 55.803 -0.230 0.000 0.846 148 Q CB -0.097 28.508 28.738 -0.222 0.000 0.902 148 Q HN 0.589 nan 8.270 nan 0.000 0.421 149 A N 0.846 123.465 122.820 -0.334 0.000 1.892 149 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 149 A C 1.894 179.458 177.584 -0.034 0.000 1.188 149 A CA 2.018 53.828 52.037 -0.379 0.000 0.631 149 A CB -0.777 17.883 19.000 -0.567 0.000 0.822 149 A HN 0.566 nan 8.150 nan 0.000 0.447 150 E N -0.041 120.256 120.200 0.163 0.000 2.047 150 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 150 E C 1.809 178.467 176.600 0.097 0.000 0.987 150 E CA 1.784 58.340 56.400 0.261 0.000 0.799 150 E CB -0.611 29.218 29.700 0.215 0.000 0.752 150 E HN 0.221 nan 8.360 nan 0.000 0.449 151 V N 0.948 120.862 119.914 -0.001 0.000 2.343 151 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 151 V C 2.523 178.578 176.094 -0.066 0.000 1.051 151 V CA 1.780 64.062 62.300 -0.030 0.000 1.036 151 V CB -0.494 31.295 31.823 -0.055 0.000 0.654 151 V HN 0.317 nan 8.190 nan 0.000 0.451 152 L N 0.549 121.662 121.223 -0.184 0.000 2.179 152 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 152 L C 2.639 179.490 176.870 -0.032 0.000 1.096 152 L CA 1.556 56.279 54.840 -0.196 0.000 0.779 152 L CB -0.637 41.114 42.059 -0.514 0.000 0.922 152 L HN 0.553 nan 8.230 nan 0.000 0.443 153 S N -0.172 115.544 115.700 0.026 0.000 2.395 153 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 153 S C 2.086 176.748 174.600 0.102 0.000 1.027 153 S CA 0.420 58.721 58.200 0.168 0.000 0.965 153 S CB -0.336 63.022 63.200 0.263 0.000 0.812 153 S HN 0.339 nan 8.310 nan 0.000 0.482 154 R N 1.180 121.727 120.500 0.078 0.000 2.152 154 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 154 R C 2.351 178.677 176.300 0.043 0.000 1.117 154 R CA 1.436 57.572 56.100 0.060 0.000 0.981 154 R CB -0.289 30.049 30.300 0.063 0.000 0.870 154 R HN 0.569 nan 8.270 nan 0.000 0.451 155 Q N 0.090 119.912 119.800 0.036 0.000 2.297 155 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 155 Q C 2.038 178.059 176.000 0.035 0.000 0.962 155 Q CA 0.982 56.802 55.803 0.028 0.000 0.879 155 Q CB 0.043 28.792 28.738 0.019 0.000 0.947 155 Q HN 0.466 nan 8.270 nan 0.000 0.462 156 I N 0.994 121.593 120.570 0.048 0.000 2.399 156 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 156 I C 1.442 177.580 176.117 0.036 0.000 1.146 156 I CA 1.020 62.348 61.300 0.047 0.000 1.412 156 I CB -0.437 37.598 38.000 0.058 0.000 1.076 156 I HN 0.270 nan 8.210 nan 0.000 0.432 165 G N -0.556 108.266 108.800 0.037 0.000 3.392 165 G HA2 0.161 4.121 3.960 -0.000 0.000 0.188 165 G HA3 0.161 4.121 3.960 -0.000 0.000 0.188 165 G C -0.830 174.088 174.900 0.030 0.000 1.485 165 G CA 0.373 45.486 45.100 0.022 0.000 0.943 165 G HN 0.473 nan 8.290 nan 0.000 0.627 166 D N 0.256 120.659 120.400 0.004 0.000 2.365 166 D HA 0.162 4.802 4.640 -0.000 0.000 0.237 166 D C 1.350 177.630 176.300 -0.034 0.000 1.190 166 D CA -0.622 53.379 54.000 0.001 0.000 0.867 166 D CB 1.064 41.859 40.800 -0.007 0.000 1.050 166 D HN 0.050 nan 8.370 nan 0.000 0.491 167 I N 4.679 125.225 120.570 -0.040 0.000 2.315 167 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 167 I C 1.980 178.005 176.117 -0.154 0.000 1.125 167 I CA 1.563 62.755 61.300 -0.181 0.000 1.392 167 I CB 0.035 37.862 38.000 -0.289 0.000 1.065 167 I HN 0.478 nan 8.210 nan 0.000 0.424 168 R N 0.105 120.558 120.500 -0.079 0.000 2.310 168 R HA 0.312 4.652 4.340 -0.000 0.000 0.202 168 R C 1.670 177.942 176.300 -0.046 0.000 0.933 168 R CA 0.778 56.843 56.100 -0.058 0.000 1.054 168 R CB -0.479 29.804 30.300 -0.028 0.000 0.985 168 R HN 0.301 nan 8.270 nan 0.000 0.489 169 A N 1.510 124.300 122.820 -0.050 0.000 2.195 169 A HA 0.119 4.439 4.320 -0.000 0.000 0.210 169 A C 0.252 177.801 177.584 -0.059 0.000 1.165 169 A CA -0.068 51.944 52.037 -0.043 0.000 0.806 169 A CB 0.121 19.100 19.000 -0.035 0.000 0.847 169 A HN 0.163 nan 8.150 nan 0.000 0.482 170 K N 1.433 121.784 120.400 -0.082 0.000 2.326 170 K HA 0.243 4.563 4.320 -0.000 0.000 0.275 170 K C -0.459 176.101 176.600 -0.066 0.000 1.018 170 K CA -0.103 56.121 56.287 -0.106 0.000 0.962 170 K CB 0.739 33.157 32.500 -0.137 0.000 0.953 170 K HN 0.246 nan 8.250 nan 0.000 0.475 171 K N 2.088 122.449 120.400 -0.066 0.000 2.355 171 K HA 0.124 4.444 4.320 -0.000 0.000 0.270 171 K C 0.179 176.866 176.600 0.146 0.000 1.003 171 K CA -0.099 56.219 56.287 0.052 0.000 0.957 171 K CB 0.427 33.002 32.500 0.126 0.000 0.939 171 K HN 0.397 nan 8.250 nan 0.000 0.482 172 I N 2.475 123.112 120.570 0.112 0.000 2.496 172 I HA 0.028 4.198 4.170 -0.000 0.000 0.285 172 I C 0.584 176.763 176.117 0.102 0.000 1.080 172 I CA -0.277 61.072 61.300 0.080 0.000 1.404 172 I CB 1.113 39.125 38.000 0.020 0.000 1.403 172 I HN 0.680 nan 8.210 nan 0.000 0.539 173 A N 5.531 128.389 122.820 0.063 0.000 2.462 173 A HA 0.405 4.725 4.320 -0.000 0.000 0.243 173 A C 0.409 177.918 177.584 -0.126 0.000 1.076 173 A CA -0.265 51.714 52.037 -0.096 0.000 0.773 173 A CB 0.221 19.177 19.000 -0.074 0.000 1.010 173 A HN 0.799 nan 8.150 nan 0.000 0.493 174 S N 1.468 117.042 115.700 -0.211 0.000 2.745 174 S HA 0.543 5.013 4.470 -0.000 0.000 0.292 174 S C 1.088 175.611 174.600 -0.129 0.000 1.133 174 S CA -0.475 57.642 58.200 -0.139 0.000 0.998 174 S CB 0.513 63.630 63.200 -0.139 0.000 1.087 174 S HN 0.513 nan 8.310 nan 0.000 0.551 175 I N 0.859 121.381 120.570 -0.080 0.000 2.163 175 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 175 I C 2.897 178.970 176.117 -0.072 0.000 1.085 175 I CA 1.753 63.020 61.300 -0.055 0.000 1.347 175 I CB -0.875 37.112 38.000 -0.020 0.000 1.044 175 I HN 0.853 nan 8.210 nan 0.000 0.408 176 A N 0.434 123.202 122.820 -0.087 0.000 1.972 176 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 176 A C 1.910 179.411 177.584 -0.138 0.000 1.169 176 A CA 2.015 53.998 52.037 -0.090 0.000 0.635 176 A CB -0.542 18.410 19.000 -0.080 0.000 0.810 176 A HN 0.404 nan 8.150 nan 0.000 0.446 177 D N -0.287 119.966 120.400 -0.245 0.000 2.144 177 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 177 D C 2.064 178.254 176.300 -0.183 0.000 0.978 177 D CA 1.296 55.072 54.000 -0.373 0.000 0.833 177 D CB -0.355 39.930 40.800 -0.858 0.000 0.961 177 D HN 0.267 nan 8.370 nan 0.000 0.470 178 V N 0.962 120.799 119.914 -0.128 0.000 2.270 178 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 178 V C 2.765 178.838 176.094 -0.036 0.000 1.043 178 V CA 1.241 63.505 62.300 -0.060 0.000 1.014 178 V CB -0.556 31.240 31.823 -0.045 0.000 0.645 178 V HN 0.268 nan 8.190 nan 0.000 0.447 179 C N -0.175 119.103 119.300 -0.038 0.000 2.413 179 C HA -0.171 4.289 4.460 -0.000 0.000 0.276 179 C C 2.689 177.670 174.990 -0.015 0.000 1.248 179 C CA 1.090 60.095 59.018 -0.020 0.000 1.742 179 C CB -1.001 26.729 27.740 -0.017 0.000 2.017 179 C HN 0.626 nan 8.230 nan 0.000 0.481 180 E N 0.302 120.488 120.200 -0.024 0.000 2.031 180 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 180 E C 2.365 178.972 176.600 0.012 0.000 0.994 180 E CA 1.559 57.955 56.400 -0.006 0.000 0.800 180 E CB -0.272 29.421 29.700 -0.011 0.000 0.752 180 E HN 0.537 nan 8.360 nan 0.000 0.447 181 S N -0.063 115.646 115.700 0.016 0.000 2.382 181 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 181 S C 1.958 176.570 174.600 0.019 0.000 1.027 181 S CA 1.156 59.376 58.200 0.033 0.000 0.991 181 S CB -0.082 63.145 63.200 0.045 0.000 0.823 181 S HN 0.169 nan 8.310 nan 0.000 0.469 182 M N 0.803 120.408 119.600 0.008 0.000 2.117 182 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 182 M C 2.342 178.646 176.300 0.007 0.000 1.065 182 M CA 1.588 56.891 55.300 0.005 0.000 1.114 182 M CB -0.392 32.208 32.600 -0.000 0.000 1.361 182 M HN 0.255 nan 8.290 nan 0.000 0.408 183 K N 0.839 121.244 120.400 0.008 0.000 2.063 183 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 183 K C 1.635 178.243 176.600 0.013 0.000 1.048 183 K CA 1.648 57.941 56.287 0.010 0.000 0.928 183 K CB 0.005 32.512 32.500 0.010 0.000 0.713 183 K HN 0.396 nan 8.250 nan 0.000 0.442 184 E N 0.095 120.306 120.200 0.018 0.000 2.031 184 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 184 E C 2.168 178.778 176.600 0.017 0.000 0.994 184 E CA 0.991 57.404 56.400 0.021 0.000 0.800 184 E CB 0.013 29.731 29.700 0.029 0.000 0.752 184 E HN 0.303 nan 8.360 nan 0.000 0.447 185 Q N 0.187 119.996 119.800 0.014 0.000 2.364 185 Q HA -0.103 4.237 4.340 -0.000 0.000 0.207 185 Q C 2.060 178.057 176.000 -0.006 0.000 0.970 185 Q CA 0.654 56.461 55.803 0.006 0.000 0.888 185 Q CB -0.050 28.692 28.738 0.007 0.000 0.951 185 Q HN 0.201 nan 8.270 nan 0.000 0.469 186 L N -0.191 121.031 121.223 -0.001 0.000 2.131 186 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 186 L C 2.072 178.939 176.870 -0.005 0.000 1.087 186 L CA 1.190 56.028 54.840 -0.004 0.000 0.767 186 L CB -0.699 41.364 42.059 0.006 0.000 0.917 186 L HN 0.169 nan 8.230 nan 0.000 0.441 187 L N -2.159 119.067 121.223 0.005 0.000 2.109 187 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 187 L C 2.376 179.252 176.870 0.009 0.000 1.086 187 L CA 0.400 55.245 54.840 0.009 0.000 0.760 187 L CB -0.497 41.572 42.059 0.016 0.000 0.910 187 L HN 0.025 nan 8.230 nan 0.000 0.437 188 V N 0.059 119.979 119.914 0.011 0.000 2.407 188 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 188 V C 2.396 178.499 176.094 0.015 0.000 1.055 188 V CA 1.547 63.862 62.300 0.025 0.000 1.049 188 V CB -0.336 31.499 31.823 0.021 0.000 0.662 188 V HN 0.327 nan 8.190 nan 0.000 0.455 189 L N -0.039 121.154 121.223 -0.051 0.000 2.046 189 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 189 L C 2.347 179.172 176.870 -0.075 0.000 1.077 189 L CA 1.860 56.618 54.840 -0.137 0.000 0.747 189 L CB -0.550 41.381 42.059 -0.212 0.000 0.896 189 L HN 0.131 nan 8.230 nan 0.000 0.432 190 V N -0.172 119.709 119.914 -0.055 0.000 2.343 190 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 190 V C 2.664 178.701 176.094 -0.094 0.000 1.051 190 V CA 1.786 64.043 62.300 -0.072 0.000 1.036 190 V CB -0.689 31.128 31.823 -0.009 0.000 0.654 190 V HN 0.451 nan 8.190 nan 0.000 0.451 191 E N -0.998 119.190 120.200 -0.020 0.000 2.077 191 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 191 E C 1.776 178.412 176.600 0.060 0.000 0.989 191 E CA 1.536 57.932 56.400 -0.007 0.000 0.800 191 E CB -0.417 29.328 29.700 0.074 0.000 0.746 191 E HN 0.828 nan 8.360 nan 0.000 0.452 192 W N 1.907 123.144 121.300 -0.105 0.000 2.335 192 W HA -0.237 4.423 4.660 0.000 0.000 0.311 192 W C 2.395 178.769 176.519 -0.241 0.000 1.213 192 W CA 2.706 59.986 57.345 -0.108 0.000 1.274 192 W CB -0.464 28.837 29.460 -0.264 0.000 1.148 192 W HN 0.049 nan 8.180 nan 0.000 0.498 193 A N 0.509 123.032 122.820 -0.495 0.000 1.972 193 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 193 A C 1.930 179.041 177.584 -0.789 0.000 1.169 193 A CA 1.845 53.200 52.037 -1.136 0.000 0.635 193 A CB -0.748 17.262 19.000 -1.651 0.000 0.810 193 A HN 0.415 nan 8.150 nan 0.000 0.446 194 K N -1.607 118.524 120.400 -0.448 0.000 2.442 194 K HA -0.096 4.224 4.320 -0.000 0.000 0.198 194 K C 0.847 177.292 176.600 -0.259 0.000 1.042 194 K CA 0.981 57.151 56.287 -0.194 0.000 0.958 194 K CB -0.201 32.170 32.500 -0.214 0.000 0.766 194 K HN 0.674 nan 8.250 nan 0.000 0.474 195 Y N 0.348 120.504 120.300 -0.240 0.000 2.482 195 Y HA 0.152 4.702 4.550 -0.000 0.000 0.270 195 Y C 0.673 176.448 175.900 -0.208 0.000 1.152 195 Y CA 0.035 58.011 58.100 -0.206 0.000 1.292 195 Y CB 0.303 38.611 38.460 -0.252 0.000 1.070 195 Y HN -0.112 nan 8.280 nan 0.000 0.528 196 I N 1.497 122.002 120.570 -0.108 0.000 2.307 196 I HA 0.179 4.349 4.170 -0.000 0.000 0.289 196 I C -1.760 174.414 176.117 0.095 0.000 1.021 196 I CA -2.063 59.205 61.300 -0.053 0.000 1.224 196 I CB 1.613 39.527 38.000 -0.144 0.000 1.376 196 I HN -0.123 nan 8.210 nan 0.000 0.470 197 P HA -0.259 nan 4.420 nan 0.000 0.215 197 P C 1.580 178.929 177.300 0.083 0.000 1.157 197 P CA 1.574 64.708 63.100 0.058 0.000 0.874 197 P CB 0.292 32.004 31.700 0.020 0.000 0.790 198 A N -1.318 121.551 122.820 0.081 0.000 1.948 198 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 198 A C 2.147 179.859 177.584 0.214 0.000 1.177 198 A CA 1.737 53.818 52.037 0.074 0.000 0.636 198 A CB -1.870 17.082 19.000 -0.080 0.000 0.815 198 A HN 0.214 nan 8.150 nan 0.000 0.449 199 F N 0.348 120.438 119.950 0.234 0.000 2.146 199 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 199 F C 2.365 178.242 175.800 0.128 0.000 1.096 199 F CA 1.663 59.828 58.000 0.274 0.000 1.275 199 F CB -0.542 38.610 39.000 0.253 0.000 1.008 199 F HN 0.285 nan 8.300 nan 0.000 0.480 200 C N 0.869 120.240 119.300 0.119 0.000 2.422 200 C HA -0.143 4.317 4.460 -0.000 0.000 0.279 200 C C 2.391 177.324 174.990 -0.095 0.000 1.305 200 C CA 1.221 60.230 59.018 -0.015 0.000 1.757 200 C CB -1.410 26.369 27.740 0.066 0.000 1.962 200 C HN 0.518 nan 8.230 nan 0.000 0.499 201 E N 0.379 120.548 120.200 -0.053 0.000 2.482 201 E HA 0.082 4.432 4.350 -0.000 0.000 0.196 201 E C 0.311 176.864 176.600 -0.079 0.000 1.047 201 E CA 0.058 56.427 56.400 -0.052 0.000 0.869 201 E CB 0.023 29.710 29.700 -0.021 0.000 0.836 201 E HN 0.635 nan 8.360 nan 0.000 0.520 202 L N 1.769 122.910 121.223 -0.138 0.000 2.453 202 L HA 0.218 4.558 4.340 -0.000 0.000 0.261 202 L C -2.081 174.698 176.870 -0.152 0.000 1.179 202 L CA -2.123 52.635 54.840 -0.137 0.000 0.813 202 L CB 0.083 42.038 42.059 -0.174 0.000 1.110 202 L HN -0.223 nan 8.230 nan 0.000 0.466 203 P HA 0.041 nan 4.420 nan 0.000 0.272 203 P C 0.771 178.010 177.300 -0.102 0.000 1.223 203 P CA -0.343 62.708 63.100 -0.081 0.000 0.784 203 P CB 0.716 32.386 31.700 -0.050 0.000 0.923 204 L N 1.308 122.483 121.223 -0.080 0.000 2.021 204 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 204 L C 1.400 178.243 176.870 -0.046 0.000 1.074 204 L CA 1.963 56.763 54.840 -0.067 0.000 0.760 204 L CB -0.405 41.634 42.059 -0.034 0.000 0.889 204 L HN 0.412 nan 8.230 nan 0.000 0.433 205 D N -0.268 120.113 120.400 -0.033 0.000 2.149 205 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 205 D C 1.719 178.007 176.300 -0.020 0.000 0.990 205 D CA 1.435 55.425 54.000 -0.018 0.000 0.839 205 D CB -0.255 40.536 40.800 -0.014 0.000 0.948 205 D HN 0.422 nan 8.370 nan 0.000 0.460 206 D N 0.547 120.924 120.400 -0.038 0.000 2.144 206 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 206 D C 2.181 178.462 176.300 -0.032 0.000 0.978 206 D CA 0.695 54.675 54.000 -0.034 0.000 0.833 206 D CB -0.173 40.604 40.800 -0.039 0.000 0.961 206 D HN 0.305 nan 8.370 nan 0.000 0.470 207 Q N 0.039 119.785 119.800 -0.090 0.000 2.084 207 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 207 Q C 2.251 178.361 176.000 0.182 0.000 0.978 207 Q CA 0.908 56.678 55.803 -0.055 0.000 0.844 207 Q CB 0.008 28.541 28.738 -0.342 0.000 0.898 207 Q HN 0.206 nan 8.270 nan 0.000 0.426 208 V N 1.013 120.979 119.914 0.087 0.000 2.358 208 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 208 V C 2.301 178.428 176.094 0.055 0.000 1.047 208 V CA 1.703 64.056 62.300 0.089 0.000 1.035 208 V CB -0.955 30.896 31.823 0.046 0.000 0.658 208 V HN 0.376 nan 8.190 nan 0.000 0.452 209 A N -0.174 122.658 122.820 0.019 0.000 1.902 209 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 209 A C 2.230 179.780 177.584 -0.056 0.000 1.181 209 A CA 1.737 53.764 52.037 -0.017 0.000 0.623 209 A CB -0.492 18.494 19.000 -0.022 0.000 0.818 209 A HN 0.492 nan 8.150 nan 0.000 0.443 210 L N -0.906 120.274 121.223 -0.071 0.000 2.056 210 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 210 L C 2.541 179.303 176.870 -0.180 0.000 1.078 210 L CA 1.006 55.674 54.840 -0.287 0.000 0.749 210 L CB -0.541 41.193 42.059 -0.541 0.000 0.901 210 L HN 0.366 nan 8.230 nan 0.000 0.433 211 L N -0.551 120.741 121.223 0.114 0.000 2.131 211 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 211 L C 2.647 179.575 176.870 0.098 0.000 1.092 211 L CA 1.215 56.187 54.840 0.221 0.000 0.759 211 L CB -0.350 41.855 42.059 0.244 0.000 0.903 211 L HN 0.213 nan 8.230 nan 0.000 0.435 212 R N -0.592 119.926 120.500 0.031 0.000 2.210 212 R HA 0.081 4.421 4.340 -0.000 0.000 0.203 212 R C 2.378 178.629 176.300 -0.081 0.000 1.010 212 R CA 0.710 56.806 56.100 -0.008 0.000 1.008 212 R CB -0.230 30.064 30.300 -0.009 0.000 0.923 212 R HN 0.264 nan 8.270 nan 0.000 0.469 213 A N 0.942 123.669 122.820 -0.155 0.000 1.902 213 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 213 A C 0.885 178.044 177.584 -0.708 0.000 1.181 213 A CA 1.199 52.991 52.037 -0.409 0.000 0.623 213 A CB -0.091 18.651 19.000 -0.429 0.000 0.818 213 A HN 0.322 nan 8.150 nan 0.000 0.443 214 H N -2.604 116.469 119.070 0.005 0.000 2.907 214 H HA 0.432 4.988 4.556 -0.000 0.000 0.233 214 H C 1.390 176.770 175.328 0.086 0.000 1.285 214 H CA 0.203 56.238 56.048 -0.022 0.000 0.981 214 H CB -0.195 29.527 29.762 -0.067 0.000 2.255 214 H HN 0.457 nan 8.280 nan 0.000 0.601 215 A N 0.774 123.679 122.820 0.142 0.000 1.908 215 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 215 A C 2.570 180.205 177.584 0.086 0.000 1.181 215 A CA 1.923 54.046 52.037 0.143 0.000 0.627 215 A CB -0.861 18.175 19.000 0.061 0.000 0.818 215 A HN 0.488 nan 8.150 nan 0.000 0.445 216 G N -0.602 108.203 108.800 0.008 0.000 2.418 216 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 216 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 216 G C 1.363 176.218 174.900 -0.074 0.000 1.158 216 G CA 1.219 46.295 45.100 -0.040 0.000 0.771 216 G HN 0.571 nan 8.290 nan 0.000 0.545 217 E N 0.025 120.154 120.200 -0.120 0.000 2.110 217 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 217 E C 2.309 178.759 176.600 -0.251 0.000 0.988 217 E CA 0.938 57.207 56.400 -0.218 0.000 0.804 217 E CB -0.199 29.317 29.700 -0.307 0.000 0.745 217 E HN 0.515 nan 8.360 nan 0.000 0.458 218 H N -0.108 118.893 119.070 -0.116 0.000 2.357 218 H HA -0.035 4.521 4.556 0.000 0.000 0.301 218 H C 2.226 177.483 175.328 -0.118 0.000 1.082 218 H CA 1.057 57.003 56.048 -0.170 0.000 1.342 218 H CB -0.181 29.443 29.762 -0.230 0.000 1.389 218 H HN 0.176 nan 8.280 nan 0.000 0.511 219 L N 0.040 121.277 121.223 0.024 0.000 2.012 219 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 219 L C 2.508 179.363 176.870 -0.025 0.000 1.073 219 L CA 0.684 55.523 54.840 -0.002 0.000 0.748 219 L CB -0.382 41.672 42.059 -0.008 0.000 0.891 219 L HN 0.150 nan 8.230 nan 0.000 0.431 220 L N -0.548 120.642 121.223 -0.055 0.000 2.017 220 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 220 L C 2.397 179.214 176.870 -0.088 0.000 1.073 220 L CA 1.673 56.465 54.840 -0.079 0.000 0.745 220 L CB -0.726 41.273 42.059 -0.101 0.000 0.894 220 L HN 0.146 nan 8.230 nan 0.000 0.432 221 L N -1.274 119.914 121.223 -0.058 0.000 2.012 221 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 221 L C 2.485 179.434 176.870 0.133 0.000 1.073 221 L CA 1.475 56.343 54.840 0.047 0.000 0.748 221 L CB -1.166 40.949 42.059 0.093 0.000 0.891 221 L HN 0.427 nan 8.230 nan 0.000 0.431 222 G N -0.607 108.265 108.800 0.120 0.000 2.446 222 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 222 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 222 G C 1.718 176.621 174.900 0.005 0.000 1.168 222 G CA 0.865 46.030 45.100 0.109 0.000 0.771 222 G HN 0.496 nan 8.290 nan 0.000 0.551 223 A N -0.022 122.784 122.820 -0.023 0.000 1.933 223 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 223 A C 2.528 180.060 177.584 -0.087 0.000 1.175 223 A CA 2.407 54.420 52.037 -0.040 0.000 0.628 223 A CB -0.803 18.173 19.000 -0.040 0.000 0.814 223 A HN 0.316 nan 8.150 nan 0.000 0.444 224 T N -0.317 114.133 114.554 -0.174 0.000 2.701 224 T HA -0.118 4.232 4.350 -0.000 0.000 0.263 224 T C 2.078 176.603 174.700 -0.292 0.000 1.040 224 T CA 1.769 63.667 62.100 -0.337 0.000 1.147 224 T CB -0.194 68.252 68.868 -0.704 0.000 0.865 224 T HN 0.455 nan 8.240 nan 0.000 0.426 225 K N 1.420 121.670 120.400 -0.251 0.000 2.032 225 K HA -0.029 4.291 4.320 -0.000 0.000 0.209 225 K C 2.291 178.810 176.600 -0.136 0.000 1.048 225 K CA 1.447 57.605 56.287 -0.215 0.000 0.927 225 K CB -0.266 31.842 32.500 -0.654 0.000 0.712 225 K HN 0.141 nan 8.250 nan 0.000 0.441 226 R N -0.618 119.827 120.500 -0.092 0.000 2.189 226 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 226 R C 1.216 177.567 176.300 0.086 0.000 1.092 226 R CA 1.501 57.596 56.100 -0.008 0.000 0.989 226 R CB 0.045 30.358 30.300 0.022 0.000 0.876 226 R HN 0.131 nan 8.270 nan 0.000 0.457 227 S N 0.272 116.013 115.700 0.069 0.000 2.502 227 S HA -0.006 4.464 4.470 -0.000 0.000 0.215 227 S C 1.556 176.233 174.600 0.128 0.000 1.009 227 S CA 0.221 58.537 58.200 0.194 0.000 0.908 227 S CB 0.319 63.580 63.200 0.103 0.000 0.801 227 S HN 0.436 nan 8.310 nan 0.000 0.505 228 M N 1.389 121.002 119.600 0.022 0.000 2.435 228 M HA -0.001 4.479 4.480 -0.000 0.000 0.262 228 M C 1.442 177.716 176.300 -0.043 0.000 1.065 228 M CA 1.273 56.587 55.300 0.023 0.000 1.076 228 M CB -0.824 31.831 32.600 0.092 0.000 1.403 228 M HN 0.179 nan 8.290 nan 0.000 0.454 229 V N -3.056 116.745 119.914 -0.187 0.000 3.633 229 V HA 0.333 4.453 4.120 -0.000 0.000 0.283 229 V C -0.103 175.677 176.094 -0.523 0.000 1.305 229 V CA -0.300 61.781 62.300 -0.365 0.000 1.153 229 V CB -1.480 30.040 31.823 -0.505 0.000 0.950 229 V HN 0.308 nan 8.190 nan 0.000 0.432 230 F N 0.258 120.207 119.950 -0.003 0.000 2.639 230 F HA 0.703 5.230 4.527 -0.000 0.000 0.339 230 F C 0.115 175.916 175.800 0.001 0.000 1.071 230 F CA -1.378 56.621 58.000 -0.002 0.000 0.994 230 F CB 1.827 40.822 39.000 -0.007 0.000 1.341 230 F HN -0.195 nan 8.300 nan 0.000 0.498 231 K N 0.712 121.253 120.400 0.235 0.000 2.345 231 K HA 0.246 4.566 4.320 -0.000 0.000 0.255 231 K C -1.146 175.510 176.600 0.093 0.000 0.934 231 K CA -0.422 55.938 56.287 0.123 0.000 0.801 231 K CB 0.941 33.494 32.500 0.088 0.000 1.137 231 K HN 0.649 nan 8.250 nan 0.000 0.424 232 D N 1.375 121.816 120.400 0.068 0.000 2.704 232 D HA -0.185 4.455 4.640 -0.000 0.000 0.232 232 D C -1.042 175.278 176.300 0.034 0.000 1.183 232 D CA 0.964 54.992 54.000 0.046 0.000 0.647 232 D CB -0.572 40.253 40.800 0.041 0.000 1.013 232 D HN 0.249 nan 8.370 nan 0.000 0.415 233 V N -0.084 119.849 119.914 0.032 0.000 3.108 233 V HA 0.436 4.556 4.120 -0.000 0.000 0.287 233 V C -1.505 174.581 176.094 -0.012 0.000 1.436 233 V CA -0.899 61.393 62.300 -0.013 0.000 1.001 233 V CB 2.372 34.150 31.823 -0.075 0.000 1.141 233 V HN 0.130 nan 8.190 nan 0.000 0.443 234 L N 5.684 126.886 121.223 -0.036 0.000 2.313 234 L HA 0.598 4.938 4.340 -0.000 0.000 0.283 234 L C -0.897 175.940 176.870 -0.055 0.000 1.013 234 L CA -0.781 54.045 54.840 -0.024 0.000 0.816 234 L CB 1.702 43.749 42.059 -0.019 0.000 1.236 234 L HN 0.552 nan 8.230 nan 0.000 0.419 235 L N 4.849 126.050 121.223 -0.038 0.000 2.264 235 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 235 L C -0.462 176.411 176.870 0.004 0.000 1.044 235 L CA 0.048 54.854 54.840 -0.056 0.000 0.807 235 L CB 1.042 43.075 42.059 -0.044 0.000 1.192 235 L HN 0.411 nan 8.230 nan 0.000 0.425 236 L N 4.376 125.608 121.223 0.015 0.000 2.399 236 L HA 0.384 4.724 4.340 -0.000 0.000 0.266 236 L C 1.612 178.509 176.870 0.045 0.000 1.114 236 L CA -0.151 54.714 54.840 0.041 0.000 0.804 236 L CB 1.085 43.191 42.059 0.078 0.000 1.146 236 L HN 0.810 nan 8.230 nan 0.000 0.451 237 G N 0.966 109.793 108.800 0.044 0.000 2.479 237 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 237 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 237 G C 0.868 175.796 174.900 0.046 0.000 1.115 237 G CA 0.674 45.798 45.100 0.041 0.000 0.757 237 G HN 0.807 nan 8.290 nan 0.000 0.560 238 N N -0.293 118.454 118.700 0.078 0.000 2.295 238 N HA 0.130 4.870 4.740 -0.000 0.000 0.221 238 N C 0.442 175.961 175.510 0.016 0.000 1.129 238 N CA 0.355 53.458 53.050 0.089 0.000 0.836 238 N CB 0.312 38.909 38.487 0.184 0.000 1.040 238 N HN 0.180 nan 8.380 nan 0.000 0.494 239 D N -1.873 118.519 120.400 -0.013 0.000 2.880 239 D HA -0.241 4.399 4.640 -0.000 0.000 0.198 239 D C -0.858 175.357 176.300 -0.142 0.000 1.059 239 D CA 0.999 54.942 54.000 -0.094 0.000 1.019 239 D CB -1.521 39.190 40.800 -0.148 0.000 1.112 239 D HN 0.431 nan 8.370 nan 0.000 0.424 240 Y N -0.279 119.999 120.300 -0.037 0.000 2.385 240 Y HA 0.415 4.965 4.550 0.000 0.000 0.346 240 Y C 0.953 176.815 175.900 -0.064 0.000 1.270 240 Y CA 0.051 58.125 58.100 -0.044 0.000 1.472 240 Y CB 0.432 38.873 38.460 -0.032 0.000 1.354 240 Y HN 0.028 nan 8.280 nan 0.000 0.611 241 I N 0.123 120.761 120.570 0.113 0.000 2.785 241 I HA 0.514 4.684 4.170 -0.000 0.000 0.302 241 I C -1.436 174.686 176.117 0.008 0.000 1.069 241 I CA -0.761 60.541 61.300 0.003 0.000 1.045 241 I CB 2.126 40.082 38.000 -0.073 0.000 1.236 241 I HN 0.212 nan 8.210 nan 0.000 0.429 242 V N 7.347 127.248 119.914 -0.022 0.000 2.380 242 V HA 0.404 4.524 4.120 -0.000 0.000 0.272 242 V C -2.373 173.704 176.094 -0.027 0.000 1.011 242 V CA -1.422 60.865 62.300 -0.021 0.000 0.826 242 V CB 0.982 32.794 31.823 -0.018 0.000 1.040 242 V HN 0.604 nan 8.190 nan 0.000 0.441 243 P HA 0.197 nan 4.420 nan 0.000 0.270 243 P C 0.902 178.207 177.300 0.009 0.000 1.223 243 P CA -0.241 62.853 63.100 -0.009 0.000 0.785 243 P CB 0.893 32.594 31.700 0.002 0.000 0.923 244 R N 1.287 121.807 120.500 0.034 0.000 2.105 244 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 244 R C 0.455 176.807 176.300 0.085 0.000 1.135 244 R CA 1.438 57.568 56.100 0.050 0.000 0.967 244 R CB -0.420 29.914 30.300 0.057 0.000 0.861 244 R HN 0.566 nan 8.270 nan 0.000 0.442 245 H N -0.661 118.408 119.070 -0.002 0.000 2.685 245 H HA 0.206 4.762 4.556 -0.000 0.000 0.286 245 H C -1.473 173.853 175.328 -0.003 0.000 1.102 245 H CA -0.981 55.066 56.048 -0.002 0.000 1.254 245 H CB 0.726 30.487 29.762 -0.001 0.000 1.397 245 H HN 0.183 nan 8.280 nan 0.000 0.473 246 C N 9.676 128.800 119.300 -0.294 0.000 3.273 246 C HA 0.331 4.791 4.460 -0.000 0.000 0.227 246 C C -1.473 173.359 174.990 -0.263 0.000 1.409 246 C CA -1.515 57.357 59.018 -0.244 0.000 1.516 246 C CB -0.259 27.417 27.740 -0.107 0.000 1.853 246 C HN 0.768 nan 8.230 nan 0.000 0.472 247 P HA -0.137 nan 4.420 nan 0.000 0.223 247 P C 0.960 178.184 177.300 -0.126 0.000 1.144 247 P CA 1.526 64.488 63.100 -0.231 0.000 0.783 247 P CB 0.371 31.937 31.700 -0.222 0.000 0.771 248 E N -0.027 120.102 120.200 -0.118 0.000 2.204 248 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 248 E C 1.737 178.300 176.600 -0.061 0.000 0.990 248 E CA 0.879 57.235 56.400 -0.073 0.000 0.821 248 E CB -0.664 28.999 29.700 -0.061 0.000 0.750 248 E HN 0.341 nan 8.360 nan 0.000 0.477 249 L N -0.872 120.311 121.223 -0.067 0.000 2.728 249 L HA 0.368 4.708 4.340 -0.000 0.000 0.238 249 L C 0.951 177.800 176.870 -0.035 0.000 1.143 249 L CA -0.102 54.711 54.840 -0.044 0.000 0.937 249 L CB -0.382 41.654 42.059 -0.038 0.000 1.225 249 L HN 0.099 nan 8.230 nan 0.000 0.507 250 A N 0.901 123.693 122.820 -0.047 0.000 5.481 250 A HA -0.337 3.983 4.320 -0.000 0.000 0.318 250 A C 1.626 179.199 177.584 -0.018 0.000 1.837 250 A CA 1.703 53.719 52.037 -0.036 0.000 0.717 250 A CB -0.968 18.012 19.000 -0.033 0.000 1.349 250 A HN 0.386 nan 8.150 nan 0.000 0.388 251 E N -0.461 119.737 120.200 -0.004 0.000 2.268 251 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 251 E C 2.051 178.674 176.600 0.037 0.000 0.995 251 E CA 1.406 57.817 56.400 0.018 0.000 0.836 251 E CB -0.310 29.403 29.700 0.023 0.000 0.763 251 E HN 0.646 nan 8.360 nan 0.000 0.491 252 M N 0.578 120.201 119.600 0.039 0.000 2.279 252 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 252 M C 2.233 178.547 176.300 0.024 0.000 1.062 252 M CA 1.361 56.689 55.300 0.048 0.000 1.099 252 M CB -0.386 32.241 32.600 0.045 0.000 1.394 252 M HN 0.009 nan 8.290 nan 0.000 0.426 253 S N 0.271 115.974 115.700 0.006 0.000 2.500 253 S HA -0.090 4.380 4.470 -0.000 0.000 0.239 253 S C 1.732 176.339 174.600 0.010 0.000 0.989 253 S CA 0.642 58.840 58.200 -0.004 0.000 0.951 253 S CB -0.476 62.708 63.200 -0.028 0.000 0.759 253 S HN 0.497 nan 8.310 nan 0.000 0.523 254 R N 0.575 121.088 120.500 0.022 0.000 2.096 254 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 254 R C 2.164 178.479 176.300 0.024 0.000 1.127 254 R CA 1.413 57.530 56.100 0.028 0.000 0.968 254 R CB -0.716 29.607 30.300 0.038 0.000 0.861 254 R HN 0.393 nan 8.270 nan 0.000 0.440 255 V N 1.067 120.995 119.914 0.023 0.000 2.295 255 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 255 V C 2.423 178.519 176.094 0.003 0.000 1.049 255 V CA 2.225 64.534 62.300 0.015 0.000 1.024 255 V CB -0.580 31.252 31.823 0.015 0.000 0.648 255 V HN 0.444 nan 8.190 nan 0.000 0.447 256 S N 0.212 115.912 115.700 -0.000 0.000 2.382 256 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 256 S C 1.950 176.547 174.600 -0.004 0.000 1.027 256 S CA 1.575 59.770 58.200 -0.008 0.000 0.991 256 S CB -0.690 62.505 63.200 -0.010 0.000 0.823 256 S HN 0.537 nan 8.310 nan 0.000 0.469 257 I N 1.373 121.947 120.570 0.007 0.000 2.286 257 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 257 I C 3.090 179.212 176.117 0.009 0.000 1.115 257 I CA 1.066 62.374 61.300 0.013 0.000 1.392 257 I CB -0.263 37.751 38.000 0.023 0.000 1.065 257 I HN 0.229 nan 8.210 nan 0.000 0.418 258 R N 0.591 121.095 120.500 0.007 0.000 2.075 258 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 258 R C 2.287 178.581 176.300 -0.011 0.000 1.126 258 R CA 1.361 57.464 56.100 0.004 0.000 0.963 258 R CB -0.394 29.910 30.300 0.008 0.000 0.858 258 R HN 0.383 nan 8.270 nan 0.000 0.435 259 I N 0.969 121.525 120.570 -0.024 0.000 2.113 259 I HA -0.318 3.852 4.170 -0.000 0.000 0.238 259 I C 2.418 178.504 176.117 -0.050 0.000 1.070 259 I CA 1.308 62.578 61.300 -0.051 0.000 1.332 259 I CB -0.384 37.580 38.000 -0.059 0.000 1.044 259 I HN 0.109 nan 8.210 nan 0.000 0.402 260 L N 0.350 121.556 121.223 -0.028 0.000 2.043 260 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 260 L C 2.060 178.928 176.870 -0.002 0.000 1.075 260 L CA 1.477 56.309 54.840 -0.013 0.000 0.752 260 L CB -0.651 41.410 42.059 0.004 0.000 0.891 260 L HN 0.341 nan 8.230 nan 0.000 0.432 261 D N -0.889 119.513 120.400 0.003 0.000 2.216 261 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 261 D C 1.930 178.239 176.300 0.015 0.000 0.960 261 D CA 0.904 54.912 54.000 0.013 0.000 0.861 261 D CB 0.127 40.937 40.800 0.016 0.000 0.985 261 D HN 0.398 nan 8.370 nan 0.000 0.493 262 E N -0.556 119.647 120.200 0.005 0.000 2.452 262 E HA 0.183 4.533 4.350 -0.000 0.000 0.197 262 E C 1.598 178.206 176.600 0.012 0.000 1.022 262 E CA 0.079 56.486 56.400 0.011 0.000 0.890 262 E CB 0.882 30.586 29.700 0.007 0.000 0.918 262 E HN 0.179 nan 8.360 nan 0.000 0.496 263 L N -0.928 120.278 121.223 -0.028 0.000 2.638 263 L HA 0.074 4.414 4.340 -0.000 0.000 0.195 263 L C 2.087 178.887 176.870 -0.116 0.000 1.065 263 L CA 0.142 54.931 54.840 -0.086 0.000 0.859 263 L CB -0.050 41.874 42.059 -0.224 0.000 1.269 263 L HN -0.079 nan 8.230 nan 0.000 0.484 264 V N 0.720 120.552 119.914 -0.136 0.000 2.295 264 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 264 V C 2.450 178.580 176.094 0.061 0.000 1.049 264 V CA 1.469 63.724 62.300 -0.076 0.000 1.024 264 V CB -0.369 31.422 31.823 -0.054 0.000 0.648 264 V HN 0.290 nan 8.190 nan 0.000 0.447 265 L N 0.152 121.406 121.223 0.053 0.000 1.989 265 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 265 L C 0.213 177.145 176.870 0.104 0.000 1.071 265 L CA 2.706 57.587 54.840 0.068 0.000 0.749 265 L CB -2.313 39.774 42.059 0.047 0.000 0.890 265 L HN 0.314 nan 8.230 nan 0.000 0.431 266 P HA -0.165 nan 4.420 nan 0.000 0.217 266 P C 1.674 179.102 177.300 0.212 0.000 1.150 266 P CA 1.230 64.419 63.100 0.150 0.000 0.832 266 P CB -0.064 31.733 31.700 0.163 0.000 0.787 267 F N 0.165 120.118 119.950 0.006 0.000 2.046 267 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 267 F C 2.497 178.296 175.800 -0.002 0.000 1.123 267 F CA 1.571 59.573 58.000 0.004 0.000 1.199 267 F CB -1.396 37.599 39.000 -0.008 0.000 0.972 267 F HN -0.050 nan 8.300 nan 0.000 0.474 268 Q N -0.183 119.736 119.800 0.198 0.000 2.077 268 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 268 Q C 2.137 178.169 176.000 0.055 0.000 0.989 268 Q CA 2.096 57.955 55.803 0.094 0.000 0.853 268 Q CB -0.396 28.386 28.738 0.073 0.000 0.907 268 Q HN 0.521 nan 8.270 nan 0.000 0.418 269 E N 0.143 120.378 120.200 0.059 0.000 2.058 269 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 269 E C 1.708 178.318 176.600 0.018 0.000 0.997 269 E CA 0.996 57.418 56.400 0.036 0.000 0.801 269 E CB -0.003 29.721 29.700 0.039 0.000 0.746 269 E HN 0.199 nan 8.360 nan 0.000 0.450 270 L N 0.472 121.699 121.223 0.006 0.000 2.492 270 L HA -0.004 4.336 4.340 -0.000 0.000 0.223 270 L C 0.403 177.252 176.870 -0.035 0.000 1.132 270 L CA 0.591 55.418 54.840 -0.022 0.000 0.850 270 L CB -0.129 41.900 42.059 -0.049 0.000 0.966 270 L HN 0.014 nan 8.230 nan 0.000 0.454 271 Q N 0.276 120.057 119.800 -0.031 0.000 2.451 271 Q HA -0.207 4.133 4.340 -0.000 0.000 0.305 271 Q C 0.029 175.990 176.000 -0.066 0.000 1.345 271 Q CA 0.601 56.385 55.803 -0.032 0.000 0.854 271 Q CB -1.959 26.773 28.738 -0.010 0.000 1.162 271 Q HN 0.435 nan 8.270 nan 0.000 0.440 272 I N 1.791 122.261 120.570 -0.166 0.000 2.826 272 I HA -0.159 4.011 4.170 -0.000 0.000 0.295 272 I C 1.263 177.313 176.117 -0.112 0.000 1.213 272 I CA 0.550 61.720 61.300 -0.218 0.000 1.436 272 I CB 0.266 37.907 38.000 -0.598 0.000 1.348 272 I HN 0.214 nan 8.210 nan 0.000 0.570 273 D N 4.226 124.616 120.400 -0.017 0.000 2.437 273 D HA 0.115 4.755 4.640 -0.000 0.000 0.259 273 D C 0.481 176.802 176.300 0.034 0.000 1.118 273 D CA -0.596 53.416 54.000 0.020 0.000 1.017 273 D CB 0.624 41.475 40.800 0.086 0.000 1.120 273 D HN 0.373 nan 8.370 nan 0.000 0.541 274 D N -0.545 119.873 120.400 0.029 0.000 2.149 274 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 274 D C 1.288 177.606 176.300 0.031 0.000 0.990 274 D CA 0.967 55.002 54.000 0.058 0.000 0.839 274 D CB 0.002 40.817 40.800 0.025 0.000 0.948 274 D HN 0.391 nan 8.370 nan 0.000 0.460 275 N N 0.942 119.589 118.700 -0.089 0.000 2.135 275 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 275 N C 1.754 177.149 175.510 -0.192 0.000 1.027 275 N CA 0.705 53.571 53.050 -0.307 0.000 0.849 275 N CB -0.069 38.028 38.487 -0.651 0.000 1.002 275 N HN 0.383 nan 8.380 nan 0.000 0.425 276 E N 0.078 120.245 120.200 -0.054 0.000 2.058 276 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 276 E C 1.803 178.492 176.600 0.148 0.000 0.997 276 E CA 1.030 57.504 56.400 0.124 0.000 0.801 276 E CB -0.248 29.515 29.700 0.104 0.000 0.746 276 E HN 0.374 nan 8.360 nan 0.000 0.450 277 Y N 1.292 121.581 120.300 -0.020 0.000 2.128 277 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 277 Y C 2.236 178.157 175.900 0.035 0.000 1.154 277 Y CA 1.504 59.610 58.100 0.010 0.000 1.149 277 Y CB -0.581 37.890 38.460 0.018 0.000 0.976 277 Y HN 0.002 nan 8.280 nan 0.000 0.505 278 A N -0.656 122.146 122.820 -0.029 0.000 1.940 278 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 278 A C 2.029 179.583 177.584 -0.051 0.000 1.176 278 A CA 1.874 53.848 52.037 -0.104 0.000 0.631 278 A CB -1.411 17.512 19.000 -0.128 0.000 0.814 278 A HN 0.624 nan 8.150 nan 0.000 0.446 279 Y N -0.148 120.143 120.300 -0.015 0.000 2.163 279 Y HA -0.094 4.456 4.550 -0.000 0.000 0.288 279 Y C 2.245 178.172 175.900 0.044 0.000 1.136 279 Y CA 1.243 59.362 58.100 0.032 0.000 1.147 279 Y CB -0.538 37.928 38.460 0.010 0.000 0.987 279 Y HN 0.182 nan 8.280 nan 0.000 0.509 280 L N -0.248 121.064 121.223 0.149 0.000 2.042 280 L HA -0.288 4.052 4.340 -0.000 0.000 0.210 280 L C 2.331 179.193 176.870 -0.014 0.000 1.076 280 L CA 1.563 56.432 54.840 0.049 0.000 0.749 280 L CB -0.496 41.567 42.059 0.006 0.000 0.893 280 L HN 0.187 nan 8.230 nan 0.000 0.432 281 K N -0.140 120.190 120.400 -0.117 0.000 2.063 281 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 281 K C 2.174 178.886 176.600 0.187 0.000 1.048 281 K CA 1.534 57.736 56.287 -0.142 0.000 0.928 281 K CB -0.258 31.974 32.500 -0.446 0.000 0.713 281 K HN 0.309 nan 8.250 nan 0.000 0.442 282 A N 1.106 124.155 122.820 0.381 0.000 1.969 282 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 282 A C 2.054 179.961 177.584 0.538 0.000 1.169 282 A CA 1.080 53.489 52.037 0.621 0.000 0.635 282 A CB -0.458 18.907 19.000 0.609 0.000 0.810 282 A HN 0.172 nan 8.150 nan 0.000 0.445 283 I N -0.452 120.319 120.570 0.335 0.000 2.252 283 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 283 I C 2.220 178.428 176.117 0.151 0.000 1.102 283 I CA 1.193 62.637 61.300 0.241 0.000 1.385 283 I CB -0.269 37.819 38.000 0.146 0.000 1.064 283 I HN 0.286 nan 8.210 nan 0.000 0.414 284 I N -0.173 120.436 120.570 0.064 0.000 2.252 284 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 284 I C 2.453 178.592 176.117 0.037 0.000 1.102 284 I CA 1.365 62.607 61.300 -0.097 0.000 1.385 284 I CB -0.289 37.545 38.000 -0.276 0.000 1.064 284 I HN 0.133 nan 8.210 nan 0.000 0.414 285 F N 1.248 121.236 119.950 0.064 0.000 2.146 285 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 285 F C 1.101 176.835 175.800 -0.110 0.000 1.096 285 F CA 1.050 59.076 58.000 0.044 0.000 1.275 285 F CB -0.092 38.906 39.000 -0.004 0.000 1.008 285 F HN -0.155 nan 8.300 nan 0.000 0.480 286 F N 1.445 121.552 119.950 0.262 0.000 2.606 286 F HA 0.171 4.698 4.527 -0.000 0.000 0.347 286 F C -0.081 175.759 175.800 0.067 0.000 1.207 286 F CA -0.885 57.188 58.000 0.122 0.000 1.306 286 F CB -0.768 38.357 39.000 0.208 0.000 1.657 286 F HN -0.146 nan 8.300 nan 0.000 0.606 287 D N 3.413 123.881 120.400 0.113 0.000 2.359 287 D HA 0.189 4.829 4.640 -0.000 0.000 0.230 287 D C -1.480 174.881 176.300 0.101 0.000 1.118 287 D CA -2.435 51.633 54.000 0.114 0.000 0.844 287 D CB 1.460 42.361 40.800 0.167 0.000 1.059 287 D HN 0.073 nan 8.370 nan 0.000 0.493 288 P HA -0.076 nan 4.420 nan 0.000 0.223 288 P C 0.031 177.367 177.300 0.060 0.000 1.151 288 P CA 0.664 63.812 63.100 0.079 0.000 0.787 288 P CB 0.443 32.187 31.700 0.073 0.000 0.788 289 D N -0.009 120.431 120.400 0.068 0.000 2.328 289 D HA 0.153 4.793 4.640 -0.000 0.000 0.226 289 D C 0.826 177.156 176.300 0.050 0.000 1.066 289 D CA 0.086 54.122 54.000 0.060 0.000 0.861 289 D CB -0.274 40.569 40.800 0.071 0.000 0.912 289 D HN 0.139 nan 8.370 nan 0.000 0.521 290 A N 1.033 123.877 122.820 0.039 0.000 2.488 290 A HA 0.093 4.413 4.320 -0.000 0.000 0.249 290 A C 0.565 178.145 177.584 -0.006 0.000 1.083 290 A CA -0.181 51.853 52.037 -0.005 0.000 0.768 290 A CB 0.287 19.263 19.000 -0.039 0.000 1.017 290 A HN -0.038 nan 8.150 nan 0.000 0.496 291 K N 1.184 121.576 120.400 -0.014 0.000 2.412 291 K HA 0.376 4.696 4.320 -0.000 0.000 0.281 291 K C 1.117 177.711 176.600 -0.011 0.000 1.027 291 K CA 0.985 57.268 56.287 -0.006 0.000 0.989 291 K CB 0.435 32.931 32.500 -0.005 0.000 0.935 291 K HN 1.335 nan 8.250 nan 0.000 0.475 292 G N 2.177 110.975 108.800 -0.004 0.000 2.195 292 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.224 292 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.224 292 G C 0.057 174.955 174.900 -0.004 0.000 0.990 292 G CA -0.600 44.496 45.100 -0.005 0.000 0.639 292 G HN 0.456 nan 8.290 nan 0.000 0.514 293 L N 2.164 123.386 121.223 -0.001 0.000 2.410 293 L HA 0.351 4.691 4.340 -0.000 0.000 0.273 293 L C 2.086 178.960 176.870 0.005 0.000 1.152 293 L CA 0.359 55.202 54.840 0.004 0.000 0.855 293 L CB 1.308 43.376 42.059 0.014 0.000 1.129 293 L HN 0.370 nan 8.230 nan 0.000 0.463 294 S N 0.148 115.850 115.700 0.003 0.000 2.446 294 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 294 S C 0.600 175.203 174.600 0.006 0.000 1.016 294 S CA 0.280 58.481 58.200 0.001 0.000 0.943 294 S CB 0.136 63.333 63.200 -0.004 0.000 0.786 294 S HN 0.728 nan 8.310 nan 0.000 0.508 295 D N 1.302 121.708 120.400 0.011 0.000 2.468 295 D HA 0.390 5.030 4.640 -0.000 0.000 0.272 295 D C -2.371 173.943 176.300 0.024 0.000 1.221 295 D CA -2.018 51.991 54.000 0.014 0.000 0.860 295 D CB 1.426 42.232 40.800 0.010 0.000 1.190 295 D HN -0.031 nan 8.370 nan 0.000 0.509 296 P HA -0.090 nan 4.420 nan 0.000 0.215 296 P C 1.485 178.807 177.300 0.038 0.000 1.157 296 P CA 1.400 64.521 63.100 0.035 0.000 0.874 296 P CB 0.292 32.010 31.700 0.030 0.000 0.790 297 G N 0.142 108.958 108.800 0.028 0.000 2.476 297 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 297 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 297 G C 1.664 176.578 174.900 0.023 0.000 1.164 297 G CA 1.515 46.630 45.100 0.024 0.000 0.768 297 G HN 0.238 nan 8.290 nan 0.000 0.560 298 K N 0.480 120.891 120.400 0.019 0.000 2.063 298 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 298 K C 2.321 178.929 176.600 0.014 0.000 1.048 298 K CA 1.047 57.340 56.287 0.010 0.000 0.928 298 K CB -0.418 32.086 32.500 0.008 0.000 0.713 298 K HN 0.259 nan 8.250 nan 0.000 0.442 299 I N 1.201 121.800 120.570 0.048 0.000 2.315 299 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 299 I C 2.281 178.450 176.117 0.085 0.000 1.117 299 I CA 1.336 62.694 61.300 0.096 0.000 1.404 299 I CB -1.020 37.074 38.000 0.156 0.000 1.071 299 I HN 0.340 nan 8.210 nan 0.000 0.419 300 K N 1.189 121.629 120.400 0.066 0.000 2.026 300 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 300 K C 2.303 178.929 176.600 0.042 0.000 1.048 300 K CA 1.294 57.618 56.287 0.062 0.000 0.929 300 K CB 0.031 32.559 32.500 0.048 0.000 0.713 300 K HN 0.223 nan 8.250 nan 0.000 0.439 301 R N 0.627 121.140 120.500 0.020 0.000 2.081 301 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 301 R C 2.475 178.770 176.300 -0.009 0.000 1.131 301 R CA 1.217 57.321 56.100 0.006 0.000 0.960 301 R CB -0.534 29.764 30.300 -0.004 0.000 0.856 301 R HN 0.291 nan 8.270 nan 0.000 0.436 302 L N 0.951 122.149 121.223 -0.042 0.000 2.012 302 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 302 L C 2.796 179.643 176.870 -0.038 0.000 1.073 302 L CA 1.587 56.359 54.840 -0.113 0.000 0.748 302 L CB -0.305 41.572 42.059 -0.304 0.000 0.891 302 L HN 0.207 nan 8.230 nan 0.000 0.431 303 R N -0.700 119.829 120.500 0.048 0.000 2.081 303 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 303 R C 2.285 178.645 176.300 0.101 0.000 1.131 303 R CA 1.862 58.044 56.100 0.136 0.000 0.960 303 R CB -0.066 30.339 30.300 0.176 0.000 0.856 303 R HN 0.337 nan 8.270 nan 0.000 0.436 304 S N 0.623 116.364 115.700 0.068 0.000 2.368 304 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 304 S C 1.743 176.370 174.600 0.045 0.000 1.030 304 S CA 1.383 59.618 58.200 0.058 0.000 0.999 304 S CB -0.289 62.935 63.200 0.040 0.000 0.844 304 S HN 0.315 nan 8.310 nan 0.000 0.459 305 Q N 1.223 121.041 119.800 0.030 0.000 2.084 305 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 305 Q C 2.029 178.052 176.000 0.039 0.000 0.978 305 Q CA 1.424 57.239 55.803 0.020 0.000 0.844 305 Q CB -0.577 28.163 28.738 0.003 0.000 0.898 305 Q HN 0.391 nan 8.270 nan 0.000 0.426 306 V N 0.868 120.827 119.914 0.075 0.000 2.307 306 V HA -0.306 3.814 4.120 -0.000 0.000 0.245 306 V C 2.344 178.480 176.094 0.069 0.000 1.045 306 V CA 2.089 64.469 62.300 0.134 0.000 1.024 306 V CB -0.955 31.003 31.823 0.226 0.000 0.651 306 V HN 0.592 nan 8.190 nan 0.000 0.449 307 Q N 0.372 120.228 119.800 0.093 0.000 2.124 307 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 307 Q C 2.099 178.110 176.000 0.019 0.000 0.977 307 Q CA 2.368 58.248 55.803 0.129 0.000 0.850 307 Q CB -1.104 27.755 28.738 0.202 0.000 0.901 307 Q HN 0.392 nan 8.270 nan 0.000 0.429 308 V N 0.320 120.211 119.914 -0.037 0.000 2.427 308 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 308 V C 1.975 177.944 176.094 -0.210 0.000 1.051 308 V CA 2.161 64.375 62.300 -0.144 0.000 1.048 308 V CB -0.472 31.304 31.823 -0.077 0.000 0.666 308 V HN 0.581 nan 8.190 nan 0.000 0.456 309 S N 0.471 116.074 115.700 -0.162 0.000 2.370 309 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 309 S C 1.863 176.182 174.600 -0.467 0.000 1.033 309 S CA 1.732 59.825 58.200 -0.178 0.000 1.011 309 S CB -0.462 62.739 63.200 0.001 0.000 0.852 309 S HN 0.572 nan 8.310 nan 0.000 0.457 310 L N 1.810 122.572 121.223 -0.769 0.000 2.093 310 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 310 L C 2.253 178.896 176.870 -0.378 0.000 1.085 310 L CA 1.898 56.218 54.840 -0.867 0.000 0.755 310 L CB -0.951 40.798 42.059 -0.517 0.000 0.904 310 L HN 0.396 nan 8.230 nan 0.000 0.435 311 E N -0.315 119.551 120.200 -0.557 0.000 2.072 311 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 311 E C 1.678 178.042 176.600 -0.394 0.000 0.985 311 E CA 1.463 57.356 56.400 -0.845 0.000 0.801 311 E CB 0.172 29.141 29.700 -1.219 0.000 0.750 311 E HN 0.471 nan 8.360 nan 0.000 0.452 312 D N -0.215 120.023 120.400 -0.271 0.000 2.104 312 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 312 D C 1.682 177.937 176.300 -0.075 0.000 0.994 312 D CA 1.071 54.985 54.000 -0.143 0.000 0.830 312 D CB -0.620 40.129 40.800 -0.085 0.000 0.959 312 D HN 0.283 nan 8.370 nan 0.000 0.452 313 Y N 1.344 121.563 120.300 -0.136 0.000 2.151 313 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 313 Y C 2.044 177.924 175.900 -0.034 0.000 1.166 313 Y CA 1.417 59.497 58.100 -0.033 0.000 1.163 313 Y CB -0.141 38.351 38.460 0.053 0.000 0.974 313 Y HN -0.076 nan 8.280 nan 0.000 0.511 314 I N 0.463 121.012 120.570 -0.035 0.000 2.439 314 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 314 I C 1.763 177.794 176.117 -0.144 0.000 1.139 314 I CA 1.374 62.624 61.300 -0.083 0.000 1.438 314 I CB -1.469 36.546 38.000 0.025 0.000 1.085 314 I HN 0.423 nan 8.210 nan 0.000 0.427 315 N N 0.685 119.298 118.700 -0.144 0.000 2.354 315 N HA -0.107 4.633 4.740 -0.000 0.000 0.179 315 N C 0.420 175.857 175.510 -0.121 0.000 1.021 315 N CA 0.354 53.329 53.050 -0.125 0.000 0.887 315 N CB 0.129 38.540 38.487 -0.127 0.000 0.974 315 N HN 0.264 nan 8.380 nan 0.000 0.437 316 D N 0.983 121.293 120.400 -0.151 0.000 2.490 316 D HA 0.053 4.693 4.640 -0.000 0.000 0.255 316 D C 0.653 176.858 176.300 -0.158 0.000 1.248 316 D CA 0.535 54.454 54.000 -0.136 0.000 0.887 316 D CB 0.259 40.981 40.800 -0.129 0.000 0.978 316 D HN 0.291 nan 8.370 nan 0.000 0.491 317 R N 0.028 120.442 120.500 -0.143 0.000 3.310 317 R HA 0.440 4.780 4.340 -0.000 0.000 0.214 317 R C 0.092 176.360 176.300 -0.053 0.000 1.680 317 R CA -0.628 55.402 56.100 -0.116 0.000 0.927 317 R CB 0.680 30.900 30.300 -0.133 0.000 2.186 317 R HN -0.004 nan 8.270 nan 0.000 0.538 318 Q N 0.087 119.876 119.800 -0.019 0.000 2.269 318 Q HA 0.187 4.527 4.340 -0.000 0.000 0.263 318 Q C -0.705 175.368 176.000 0.122 0.000 0.983 318 Q CA -0.662 55.164 55.803 0.039 0.000 0.777 318 Q CB 1.697 30.457 28.738 0.037 0.000 1.273 318 Q HN 0.707 nan 8.270 nan 0.000 0.440 319 Y N 2.518 122.801 120.300 -0.029 0.000 2.698 319 Y HA -0.465 4.085 4.550 -0.000 0.000 0.481 319 Y C -0.044 175.845 175.900 -0.018 0.000 1.043 319 Y CA 2.654 60.742 58.100 -0.021 0.000 3.048 319 Y CB -1.331 37.119 38.460 -0.016 0.000 1.026 319 Y HN 0.959 nan 8.280 nan 0.000 0.592 320 D N 1.225 121.549 120.400 -0.127 0.000 2.503 320 D HA 0.328 4.968 4.640 -0.000 0.000 0.280 320 D C 0.307 176.512 176.300 -0.157 0.000 1.405 320 D CA 1.541 55.416 54.000 -0.208 0.000 1.049 320 D CB -0.278 40.519 40.800 -0.004 0.000 1.127 320 D HN 0.776 nan 8.370 nan 0.000 0.551 321 S N 1.858 117.435 115.700 -0.205 0.000 3.784 321 S HA -0.060 4.410 4.470 -0.000 0.000 0.112 321 S C 0.328 174.861 174.600 -0.112 0.000 0.832 321 S CA -0.819 57.312 58.200 -0.116 0.000 1.313 321 S CB -0.500 62.643 63.200 -0.096 0.000 0.938 321 S HN 0.334 nan 8.310 nan 0.000 0.711 322 R N 2.882 123.270 120.500 -0.186 0.000 2.413 322 R HA 0.525 4.865 4.340 -0.000 0.000 0.333 322 R C 1.469 177.726 176.300 -0.072 0.000 1.074 322 R CA 1.424 57.439 56.100 -0.142 0.000 0.982 322 R CB -0.787 29.382 30.300 -0.218 0.000 0.981 322 R HN 1.153 nan 8.270 nan 0.000 0.452 323 G N 3.524 112.312 108.800 -0.019 0.000 2.143 323 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.249 323 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.249 323 G C 1.055 175.966 174.900 0.018 0.000 0.981 323 G CA 0.397 45.502 45.100 0.008 0.000 0.665 323 G HN 0.595 nan 8.290 nan 0.000 0.528 324 R N -0.773 119.745 120.500 0.029 0.000 2.066 324 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 324 R C 2.249 178.605 176.300 0.092 0.000 1.131 324 R CA 1.801 57.925 56.100 0.040 0.000 0.955 324 R CB -0.406 29.914 30.300 0.033 0.000 0.851 324 R HN 0.534 nan 8.270 nan 0.000 0.432 325 F N 0.700 120.631 119.950 -0.031 0.000 2.069 325 F HA -0.117 4.410 4.527 0.000 0.000 0.298 325 F C 2.077 177.863 175.800 -0.024 0.000 1.113 325 F CA 1.959 59.943 58.000 -0.027 0.000 1.214 325 F CB -0.964 38.016 39.000 -0.033 0.000 0.978 325 F HN 0.069 nan 8.300 nan 0.000 0.474 326 G N -0.874 107.845 108.800 -0.134 0.000 2.422 326 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 326 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 326 G C 1.470 176.267 174.900 -0.172 0.000 1.146 326 G CA 0.877 45.832 45.100 -0.242 0.000 0.769 326 G HN 0.383 nan 8.290 nan 0.000 0.547 327 E N 0.049 120.196 120.200 -0.088 0.000 2.204 327 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 327 E C 2.515 179.074 176.600 -0.068 0.000 0.990 327 E CA 0.471 56.836 56.400 -0.058 0.000 0.821 327 E CB -0.190 29.494 29.700 -0.027 0.000 0.750 327 E HN 0.489 nan 8.360 nan 0.000 0.477 328 L N -0.617 120.549 121.223 -0.096 0.000 2.162 328 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 328 L C 2.140 178.940 176.870 -0.117 0.000 1.086 328 L CA 0.507 55.297 54.840 -0.084 0.000 0.778 328 L CB -0.249 41.777 42.059 -0.054 0.000 0.928 328 L HN 0.151 nan 8.230 nan 0.000 0.446 329 L N -0.301 120.784 121.223 -0.230 0.000 2.291 329 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 329 L C 2.232 179.016 176.870 -0.143 0.000 1.120 329 L CA 0.732 55.432 54.840 -0.233 0.000 0.799 329 L CB -0.214 41.606 42.059 -0.398 0.000 0.925 329 L HN 0.307 nan 8.230 nan 0.000 0.446 330 L N -0.523 120.631 121.223 -0.115 0.000 2.552 330 L HA -0.112 4.228 4.340 -0.000 0.000 0.227 330 L C 2.167 179.015 176.870 -0.036 0.000 1.146 330 L CA 0.400 55.200 54.840 -0.067 0.000 0.858 330 L CB -0.079 41.949 42.059 -0.052 0.000 0.969 330 L HN 0.328 nan 8.230 nan 0.000 0.451 331 L N -1.221 119.986 121.223 -0.027 0.000 2.240 331 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 331 L C 2.293 179.153 176.870 -0.016 0.000 1.106 331 L CA 0.310 55.158 54.840 0.013 0.000 0.793 331 L CB -0.188 41.916 42.059 0.075 0.000 0.927 331 L HN 0.227 nan 8.230 nan 0.000 0.446 332 L N 0.326 121.519 121.223 -0.051 0.000 2.012 332 L HA -0.153 4.186 4.340 -0.000 0.000 0.210 332 L C -0.153 176.667 176.870 -0.083 0.000 1.073 332 L CA 2.306 57.095 54.840 -0.085 0.000 0.748 332 L CB -2.053 39.944 42.059 -0.104 0.000 0.891 332 L HN 0.137 nan 8.230 nan 0.000 0.431 333 P HA -0.093 nan 4.420 nan 0.000 0.218 333 P C 1.655 178.944 177.300 -0.018 0.000 1.149 333 P CA 1.325 64.409 63.100 -0.027 0.000 0.817 333 P CB -0.055 31.642 31.700 -0.006 0.000 0.785 334 T N -0.180 114.363 114.554 -0.018 0.000 2.737 334 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 334 T C 1.665 176.345 174.700 -0.033 0.000 1.038 334 T CA 0.931 63.026 62.100 -0.009 0.000 1.144 334 T CB -0.908 67.960 68.868 0.001 0.000 0.866 334 T HN -0.018 nan 8.240 nan 0.000 0.434 335 L N 1.218 122.404 121.223 -0.061 0.000 2.046 335 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 335 L C 2.611 179.392 176.870 -0.148 0.000 1.077 335 L CA 1.830 56.610 54.840 -0.100 0.000 0.747 335 L CB -0.753 41.235 42.059 -0.118 0.000 0.896 335 L HN 0.278 nan 8.230 nan 0.000 0.432 336 Q N -1.559 118.134 119.800 -0.178 0.000 2.084 336 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 336 Q C 2.376 178.257 176.000 -0.198 0.000 0.978 336 Q CA 2.029 57.646 55.803 -0.309 0.000 0.844 336 Q CB -0.209 28.347 28.738 -0.304 0.000 0.898 336 Q HN 0.581 nan 8.270 nan 0.000 0.426 337 S N -0.012 115.687 115.700 -0.001 0.000 2.359 337 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 337 S C 1.900 176.560 174.600 0.099 0.000 1.035 337 S CA 1.387 59.669 58.200 0.136 0.000 1.018 337 S CB -0.362 62.900 63.200 0.102 0.000 0.876 337 S HN 0.499 nan 8.310 nan 0.000 0.448 338 I N 0.997 121.578 120.570 0.018 0.000 2.315 338 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 338 I C 2.565 178.678 176.117 -0.006 0.000 1.117 338 I CA 1.385 62.690 61.300 0.007 0.000 1.404 338 I CB -0.742 37.244 38.000 -0.023 0.000 1.071 338 I HN 0.332 nan 8.210 nan 0.000 0.419 339 T N -0.292 114.218 114.554 -0.073 0.000 2.788 339 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 339 T C 1.554 176.230 174.700 -0.040 0.000 1.044 339 T CA 1.131 63.161 62.100 -0.118 0.000 1.139 339 T CB -0.233 68.484 68.868 -0.253 0.000 0.867 339 T HN 0.373 nan 8.240 nan 0.000 0.454 340 W N 1.812 123.096 121.300 -0.026 0.000 2.402 340 W HA 0.027 4.687 4.660 0.000 0.000 0.286 340 W C 2.401 178.887 176.519 -0.057 0.000 1.221 340 W CA 0.401 57.724 57.345 -0.037 0.000 1.257 340 W CB -0.844 28.599 29.460 -0.027 0.000 1.120 340 W HN 0.392 nan 8.180 nan 0.000 0.551 341 Q N -0.122 119.782 119.800 0.174 0.000 2.119 341 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 341 Q C 2.367 178.382 176.000 0.024 0.000 0.972 341 Q CA 1.703 57.551 55.803 0.075 0.000 0.847 341 Q CB -0.324 28.453 28.738 0.065 0.000 0.903 341 Q HN 0.208 nan 8.270 nan 0.000 0.433 342 M N -0.163 119.450 119.600 0.023 0.000 2.132 342 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 342 M C 1.734 178.024 176.300 -0.017 0.000 1.065 342 M CA 1.435 56.733 55.300 -0.003 0.000 1.122 342 M CB -0.013 32.580 32.600 -0.013 0.000 1.365 342 M HN 0.256 nan 8.290 nan 0.000 0.411 343 I N 0.343 120.917 120.570 0.007 0.000 2.361 343 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 343 I C 2.411 178.481 176.117 -0.078 0.000 1.133 343 I CA 1.623 62.925 61.300 0.002 0.000 1.413 343 I CB -0.622 37.428 38.000 0.085 0.000 1.073 343 I HN 0.516 nan 8.210 nan 0.000 0.424 344 E N 0.648 120.772 120.200 -0.128 0.000 2.110 344 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 344 E C 2.173 178.397 176.600 -0.626 0.000 0.988 344 E CA 1.007 57.186 56.400 -0.368 0.000 0.804 344 E CB 0.158 29.655 29.700 -0.339 0.000 0.745 344 E HN 0.405 nan 8.360 nan 0.000 0.458 345 Q N 0.305 119.916 119.800 -0.315 0.000 2.119 345 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 345 Q C 2.331 178.303 176.000 -0.046 0.000 0.972 345 Q CA 1.007 56.730 55.803 -0.134 0.000 0.847 345 Q CB -0.156 28.594 28.738 0.020 0.000 0.903 345 Q HN 0.481 nan 8.270 nan 0.000 0.433 346 I N 0.778 121.311 120.570 -0.062 0.000 2.394 346 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 346 I C 2.268 178.375 176.117 -0.017 0.000 1.136 346 I CA 1.020 62.310 61.300 -0.015 0.000 1.425 346 I CB -0.206 37.783 38.000 -0.017 0.000 1.079 346 I HN 0.247 nan 8.210 nan 0.000 0.425 347 Q N 0.238 119.979 119.800 -0.098 0.000 2.119 347 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 347 Q C 2.246 178.270 176.000 0.040 0.000 0.972 347 Q CA 1.490 57.245 55.803 -0.081 0.000 0.847 347 Q CB -0.144 28.497 28.738 -0.161 0.000 0.903 347 Q HN 0.514 nan 8.270 nan 0.000 0.433 348 F N 0.637 120.616 119.950 0.048 0.000 2.102 348 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 348 F C 2.228 178.131 175.800 0.171 0.000 1.105 348 F CA 0.436 58.522 58.000 0.144 0.000 1.239 348 F CB -0.127 39.019 39.000 0.244 0.000 0.991 348 F HN 0.034 nan 8.300 nan 0.000 0.474 349 I N 0.391 121.154 120.570 0.321 0.000 2.163 349 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 349 I C 2.499 178.693 176.117 0.129 0.000 1.085 349 I CA 1.561 62.983 61.300 0.204 0.000 1.347 349 I CB -0.480 37.592 38.000 0.120 0.000 1.044 349 I HN 0.118 nan 8.210 nan 0.000 0.408 350 K N 1.003 121.446 120.400 0.071 0.000 2.001 350 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 350 K C 2.255 178.840 176.600 -0.024 0.000 1.048 350 K CA 1.381 57.679 56.287 0.019 0.000 0.932 350 K CB -0.165 32.333 32.500 -0.002 0.000 0.715 350 K HN 0.092 nan 8.250 nan 0.000 0.437 351 L N 0.587 121.755 121.223 -0.092 0.000 2.042 351 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 351 L C 1.393 178.029 176.870 -0.391 0.000 1.076 351 L CA 1.784 56.446 54.840 -0.297 0.000 0.749 351 L CB -0.319 41.449 42.059 -0.486 0.000 0.893 351 L HN 0.156 nan 8.230 nan 0.000 0.432 352 F N 0.188 120.170 119.950 0.054 0.000 2.693 352 F HA 0.420 4.947 4.527 -0.000 0.000 0.303 352 F C 1.717 177.527 175.800 0.017 0.000 1.097 352 F CA 0.005 58.018 58.000 0.023 0.000 1.330 352 F CB -0.736 38.267 39.000 0.005 0.000 1.067 352 F HN 0.134 nan 8.300 nan 0.000 0.565 353 G N 1.136 110.010 108.800 0.124 0.000 2.356 353 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.296 353 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.296 353 G C 0.926 175.880 174.900 0.091 0.000 1.022 353 G CA 0.543 45.693 45.100 0.083 0.000 0.961 353 G HN 0.416 nan 8.290 nan 0.000 0.510 354 M N -0.637 119.031 119.600 0.113 0.000 2.595 354 M HA 0.408 4.888 4.480 -0.000 0.000 0.248 354 M C 1.116 177.444 176.300 0.047 0.000 1.119 354 M CA 1.399 56.749 55.300 0.083 0.000 1.079 354 M CB 0.161 32.825 32.600 0.105 0.000 1.472 354 M HN 1.020 nan 8.290 nan 0.000 0.501 355 A N 0.132 122.978 122.820 0.042 0.000 2.549 355 A HA 0.418 4.738 4.320 -0.000 0.000 0.291 355 A C -1.379 176.216 177.584 0.019 0.000 1.034 355 A CA -0.928 51.122 52.037 0.021 0.000 0.655 355 A CB 0.917 19.924 19.000 0.011 0.000 1.299 355 A HN 0.122 nan 8.150 nan 0.000 0.427 356 K N 1.282 121.688 120.400 0.009 0.000 2.312 356 K HA 0.419 4.739 4.320 -0.000 0.000 0.287 356 K C -0.729 175.875 176.600 0.006 0.000 1.062 356 K CA -0.324 55.967 56.287 0.008 0.000 0.934 356 K CB 0.174 32.676 32.500 0.004 0.000 1.027 356 K HN 0.471 nan 8.250 nan 0.000 0.478 357 I N 4.370 124.945 120.570 0.008 0.000 2.291 357 I HA 0.035 4.205 4.170 -0.000 0.000 0.290 357 I C 0.298 176.418 176.117 0.005 0.000 1.050 357 I CA -0.581 60.723 61.300 0.006 0.000 1.245 357 I CB 0.498 38.502 38.000 0.007 0.000 1.405 357 I HN 0.732 nan 8.210 nan 0.000 0.478 358 D N 5.093 125.496 120.400 0.004 0.000 2.449 358 D HA -0.043 4.597 4.640 -0.000 0.000 0.236 358 D C 1.392 177.695 176.300 0.006 0.000 1.149 358 D CA 0.196 54.199 54.000 0.005 0.000 0.878 358 D CB 0.931 41.735 40.800 0.006 0.000 1.198 358 D HN 0.340 nan 8.370 nan 0.000 0.446 359 N N 2.366 121.070 118.700 0.006 0.000 2.272 359 N HA -0.155 4.585 4.740 -0.000 0.000 0.185 359 N C 1.494 177.009 175.510 0.009 0.000 1.014 359 N CA 0.402 53.456 53.050 0.007 0.000 0.870 359 N CB -0.217 38.275 38.487 0.007 0.000 0.975 359 N HN 0.450 nan 8.380 nan 0.000 0.433 360 L N 0.848 122.077 121.223 0.010 0.000 2.046 360 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 360 L C 1.931 178.808 176.870 0.011 0.000 1.077 360 L CA 1.177 56.025 54.840 0.013 0.000 0.747 360 L CB -0.572 41.495 42.059 0.014 0.000 0.896 360 L HN -0.013 nan 8.230 nan 0.000 0.432 361 L N -0.912 120.317 121.223 0.009 0.000 2.093 361 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 361 L C 2.583 179.457 176.870 0.006 0.000 1.085 361 L CA 1.621 56.465 54.840 0.007 0.000 0.755 361 L CB -0.865 41.196 42.059 0.004 0.000 0.904 361 L HN 0.388 nan 8.230 nan 0.000 0.435 362 Q N 0.187 119.990 119.800 0.005 0.000 2.030 362 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 362 Q C 2.126 178.129 176.000 0.005 0.000 0.986 362 Q CA 2.028 57.833 55.803 0.003 0.000 0.843 362 Q CB -0.188 28.551 28.738 0.003 0.000 0.904 362 Q HN 0.514 nan 8.270 nan 0.000 0.420 363 E N -0.811 119.394 120.200 0.008 0.000 2.051 363 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 363 E C 1.884 178.491 176.600 0.012 0.000 0.991 363 E CA 1.504 57.910 56.400 0.011 0.000 0.799 363 E CB -0.067 29.642 29.700 0.015 0.000 0.748 363 E HN 0.471 nan 8.360 nan 0.000 0.449 364 M N -0.287 119.321 119.600 0.014 0.000 2.509 364 M HA 0.064 4.544 4.480 -0.000 0.000 0.250 364 M C 1.578 177.882 176.300 0.008 0.000 1.132 364 M CA 0.564 55.873 55.300 0.015 0.000 1.080 364 M CB 0.563 33.177 32.600 0.022 0.000 1.408 364 M HN 0.065 nan 8.290 nan 0.000 0.484 365 L N -1.441 119.786 121.223 0.006 0.000 2.730 365 L HA 0.187 4.527 4.340 -0.000 0.000 0.236 365 L C 1.509 178.386 176.870 0.012 0.000 1.061 365 L CA 0.192 55.035 54.840 0.005 0.000 0.898 365 L CB 0.329 42.389 42.059 0.003 0.000 1.270 365 L HN 0.199 nan 8.230 nan 0.000 0.500 366 L N -0.327 120.901 121.223 0.008 0.000 2.664 366 L HA 0.468 4.808 4.340 -0.000 0.000 0.233 366 L C 0.399 177.273 176.870 0.007 0.000 1.113 366 L CA 0.172 55.017 54.840 0.008 0.000 0.896 366 L CB 0.364 42.422 42.059 -0.002 0.000 1.163 366 L HN 0.243 nan 8.230 nan 0.000 0.497 367 G N 0.741 109.544 108.800 0.006 0.000 3.439 367 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.686 367 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.686 367 G C 0.201 175.102 174.900 0.003 0.000 1.075 367 G CA -0.670 44.432 45.100 0.004 0.000 0.926 367 G HN 0.333 nan 8.290 nan 0.000 0.485 368 G N 1.909 110.712 108.800 0.004 0.000 2.138 368 G HA2 0.532 4.492 3.960 -0.000 0.000 0.244 368 G HA3 0.532 4.492 3.960 -0.000 0.000 0.244 368 G C 1.064 175.965 174.900 0.002 0.000 1.166 368 G CA 1.166 46.269 45.100 0.004 0.000 0.902 368 G HN 2.136 nan 8.290 nan 0.000 0.460 369 S N 0.000 115.700 115.700 0.001 0.000 2.498 369 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 369 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 369 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 369 S HN 0.000 nan 8.310 nan 0.000 0.517