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 3d2k_1_A DATA FIRST_RESID 141 DATA SEQUENCE WTLEDFDIGR PLGKGKFGNV YLARERQSKF ILALKVLFKT QLEKAGVEHQ DATA SEQUENCE LRREVEIQSH LRHPNILRLY GYFHDATRVY LILEYAPLGT VYRELQKLSR DATA SEQUENCE FDEQRTATYI TELANALSYC HSKRVIHRDI KPENLLLGSN GELKIADFGW DATA SEQUENCE SVHXXXXXXX XXXXTLDYLP PEMIXXXXXD EKVDLWSLGV LCYEFLVGMP DATA SEQUENCE PFEAHTYQET YRRISRVEFT FPDFVTEGAR DLISRLLKHN ASQRLTLAEV DATA SEQUENCE LEHPWIKANS S 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 141 W HA 0.000 nan 4.660 nan 0.000 0.303 141 W C 0.000 175.943 176.519 -0.959 0.000 1.175 141 W CA 0.000 57.004 57.345 -0.569 0.000 1.226 141 W CB 0.000 29.144 29.460 -0.526 0.000 1.126 142 T N 1.958 116.157 114.554 -0.591 0.000 2.841 142 T HA 0.336 4.686 4.350 0.000 0.000 0.296 142 T C 0.453 175.012 174.700 -0.235 0.000 1.166 142 T CA -0.599 61.200 62.100 -0.502 0.000 1.007 142 T CB 1.578 70.349 68.868 -0.162 0.000 1.253 142 T HN 0.520 nan 8.240 nan 0.000 0.511 143 L N 1.200 122.419 121.223 -0.006 0.000 2.081 143 L HA -0.109 4.231 4.340 0.000 0.000 0.212 143 L C 2.344 179.272 176.870 0.098 0.000 1.080 143 L CA 1.792 56.669 54.840 0.062 0.000 0.754 143 L CB -0.279 41.780 42.059 0.000 0.000 0.893 143 L HN 0.807 nan 8.230 nan 0.000 0.433 144 E N -0.068 120.143 120.200 0.019 0.000 2.267 144 E HA -0.229 4.121 4.350 0.000 0.000 0.197 144 E C 1.260 177.830 176.600 -0.050 0.000 0.998 144 E CA 1.094 57.487 56.400 -0.011 0.000 0.830 144 E CB 0.029 29.706 29.700 -0.038 0.000 0.751 144 E HN 0.439 nan 8.360 nan 0.000 0.491 145 D N -1.339 119.004 120.400 -0.095 0.000 2.355 145 D HA 0.026 4.667 4.640 0.000 0.000 0.218 145 D C -0.497 175.474 176.300 -0.548 0.000 1.004 145 D CA 0.507 54.311 54.000 -0.326 0.000 0.880 145 D CB 0.193 40.762 40.800 -0.384 0.000 0.911 145 D HN 0.079 nan 8.370 nan 0.000 0.528 146 F N 0.463 120.409 119.950 -0.008 0.000 2.563 146 F HA 0.330 4.857 4.527 -0.000 0.000 0.316 146 F C 0.080 175.871 175.800 -0.016 0.000 1.076 146 F CA -1.258 56.737 58.000 -0.008 0.000 0.921 146 F CB 1.579 40.565 39.000 -0.023 0.000 1.209 146 F HN -0.405 nan 8.300 nan 0.000 0.462 147 D N 2.891 123.398 120.400 0.177 0.000 2.198 147 D HA 0.383 5.023 4.640 0.000 0.000 0.245 147 D C -0.219 176.140 176.300 0.097 0.000 1.079 147 D CA -0.123 53.937 54.000 0.099 0.000 0.854 147 D CB 1.483 42.319 40.800 0.059 0.000 1.148 147 D HN 0.114 nan 8.370 nan 0.000 0.456 148 I N 1.589 122.186 120.570 0.045 0.000 2.385 148 I HA 0.412 4.582 4.170 0.000 0.000 0.294 148 I C 1.261 177.396 176.117 0.031 0.000 0.988 148 I CA -0.440 60.866 61.300 0.011 0.000 1.265 148 I CB 1.039 38.980 38.000 -0.098 0.000 1.388 148 I HN 0.302 nan 8.210 nan 0.000 0.480 149 G N 5.918 114.754 108.800 0.060 0.000 2.890 149 G HA2 0.479 4.439 3.960 0.000 0.000 0.189 149 G HA3 0.479 4.439 3.960 0.000 0.000 0.189 149 G C -0.086 174.893 174.900 0.133 0.000 1.342 149 G CA -0.783 44.355 45.100 0.062 0.000 1.026 149 G HN 0.679 nan 8.290 nan 0.000 0.579 150 R N -0.205 120.357 120.500 0.103 0.000 2.641 150 R HA 0.363 4.703 4.340 0.000 0.000 0.269 150 R C -2.676 173.710 176.300 0.142 0.000 1.074 150 R CA -0.952 55.223 56.100 0.125 0.000 1.133 150 R CB -0.137 30.204 30.300 0.069 0.000 1.029 150 R HN 0.088 nan 8.270 nan 0.000 0.488 151 P HA -0.042 nan 4.420 nan 0.000 0.264 151 P C -0.191 177.052 177.300 -0.095 0.000 1.193 151 P CA 0.272 63.271 63.100 -0.168 0.000 0.763 151 P CB 0.494 32.117 31.700 -0.127 0.000 0.810 152 L N 1.766 122.910 121.223 -0.131 0.000 2.463 152 L HA 0.381 4.722 4.340 0.000 0.000 0.219 152 L C 1.100 177.955 176.870 -0.025 0.000 1.088 152 L CA 0.422 55.254 54.840 -0.014 0.000 0.849 152 L CB 0.015 42.111 42.059 0.062 0.000 1.012 152 L HN 0.543 nan 8.230 nan 0.000 0.468 153 G N -0.500 108.245 108.800 -0.092 0.000 2.596 153 G HA2 0.464 4.425 3.960 0.000 0.000 0.296 153 G HA3 0.464 4.425 3.960 0.000 0.000 0.296 153 G C -1.557 173.293 174.900 -0.083 0.000 1.513 153 G CA -0.321 44.745 45.100 -0.057 0.000 0.851 153 G HN -0.150 nan 8.290 nan 0.000 0.548 154 K N -0.017 120.359 120.400 -0.039 0.000 2.240 154 K HA 0.910 5.231 4.320 0.000 0.000 0.271 154 K C 0.507 177.115 176.600 0.014 0.000 1.018 154 K CA -0.052 56.228 56.287 -0.011 0.000 0.874 154 K CB 1.685 34.188 32.500 0.006 0.000 1.098 154 K HN 1.787 nan 8.250 nan 0.000 0.458 155 G N 0.538 109.364 108.800 0.043 0.000 2.597 155 G HA2 0.460 4.420 3.960 0.000 0.000 0.317 155 G HA3 0.460 4.420 3.960 0.000 0.000 0.317 155 G C 0.211 175.169 174.900 0.097 0.000 1.230 155 G CA -0.469 44.678 45.100 0.077 0.000 0.996 155 G HN 0.402 nan 8.290 nan 0.000 0.490 156 K N -0.304 120.155 120.400 0.099 0.000 2.167 156 K HA 0.101 4.422 4.320 0.000 0.000 0.203 156 K C 1.822 178.373 176.600 -0.082 0.000 1.052 156 K CA 0.820 57.093 56.287 -0.022 0.000 0.956 156 K CB -0.213 32.219 32.500 -0.113 0.000 0.735 156 K HN 0.492 nan 8.250 nan 0.000 0.451 157 F N -0.176 119.832 119.950 0.097 0.000 2.569 157 F HA 0.172 4.701 4.527 0.002 0.000 0.295 157 F C 1.357 177.189 175.800 0.053 0.000 1.115 157 F CA 0.397 58.448 58.000 0.085 0.000 1.450 157 F CB 0.582 39.590 39.000 0.013 0.000 1.107 157 F HN 0.005 nan 8.300 nan 0.000 0.563 158 G N -0.662 108.244 108.800 0.177 0.000 2.349 158 G HA2 0.321 4.281 3.960 0.000 0.000 0.294 158 G HA3 0.321 4.281 3.960 0.000 0.000 0.294 158 G C -1.930 172.986 174.900 0.028 0.000 1.380 158 G CA -1.109 43.972 45.100 -0.031 0.000 0.811 158 G HN 0.006 nan 8.290 nan 0.000 0.519 159 N N -1.264 117.434 118.700 -0.002 0.000 2.370 159 N HA 0.647 5.387 4.740 0.000 0.000 0.303 159 N C -0.499 174.936 175.510 -0.124 0.000 1.103 159 N CA -0.697 52.325 53.050 -0.045 0.000 0.848 159 N CB 2.720 41.206 38.487 -0.002 0.000 1.235 159 N HN 0.426 nan 8.380 nan 0.000 0.496 160 V N 1.066 120.828 119.914 -0.254 0.000 2.483 160 V HA 0.488 4.608 4.120 0.000 0.000 0.295 160 V C -1.055 174.805 176.094 -0.390 0.000 1.035 160 V CA -0.655 61.540 62.300 -0.174 0.000 0.896 160 V CB 0.259 32.045 31.823 -0.062 0.000 0.986 160 V HN 0.576 nan 8.190 nan 0.000 0.447 161 Y N 2.657 122.970 120.300 0.021 0.000 2.477 161 Y HA 0.606 5.156 4.550 -0.000 0.000 0.347 161 Y C -0.186 175.703 175.900 -0.018 0.000 0.981 161 Y CA -1.000 57.107 58.100 0.011 0.000 1.033 161 Y CB 1.944 40.408 38.460 0.008 0.000 1.245 161 Y HN 0.599 nan 8.280 nan 0.000 0.455 162 L N 2.914 124.188 121.223 0.085 0.000 2.456 162 L HA 0.649 4.989 4.340 0.000 0.000 0.272 162 L C -0.227 176.635 176.870 -0.013 0.000 1.189 162 L CA 0.407 55.195 54.840 -0.086 0.000 0.846 162 L CB -0.009 41.914 42.059 -0.227 0.000 1.111 162 L HN 0.769 nan 8.230 nan 0.000 0.475 163 A N 5.423 128.222 122.820 -0.036 0.000 2.609 163 A HA 0.836 5.156 4.320 0.000 0.000 0.291 163 A C -0.953 176.692 177.584 0.101 0.000 1.096 163 A CA -0.809 51.258 52.037 0.051 0.000 0.684 163 A CB 1.291 20.315 19.000 0.041 0.000 1.282 163 A HN 0.667 nan 8.150 nan 0.000 0.412 164 R N 0.864 121.472 120.500 0.181 0.000 2.538 164 R HA 0.324 4.665 4.340 0.000 0.000 0.292 164 R C -0.955 175.479 176.300 0.224 0.000 1.008 164 R CA -0.709 55.497 56.100 0.177 0.000 0.896 164 R CB 1.797 32.146 30.300 0.081 0.000 1.187 164 R HN 0.808 nan 8.270 nan 0.000 0.440 165 E N 3.022 123.339 120.200 0.196 0.000 2.465 165 E HA -0.069 4.282 4.350 0.000 0.000 0.260 165 E C 0.563 177.133 176.600 -0.051 0.000 0.980 165 E CA 0.524 56.889 56.400 -0.058 0.000 0.927 165 E CB 0.699 30.408 29.700 0.015 0.000 0.934 165 E HN 0.487 nan 8.360 nan 0.000 0.459 166 R N 2.693 123.110 120.500 -0.139 0.000 2.075 166 R HA -0.141 4.200 4.340 0.000 0.000 0.232 166 R C 0.975 177.241 176.300 -0.057 0.000 1.126 166 R CA 1.039 57.093 56.100 -0.076 0.000 0.963 166 R CB 0.119 30.363 30.300 -0.092 0.000 0.858 166 R HN 0.314 nan 8.270 nan 0.000 0.435 167 Q N -0.348 119.407 119.800 -0.075 0.000 2.341 167 Q HA 0.081 4.421 4.340 0.000 0.000 0.325 167 Q C -0.091 175.893 176.000 -0.027 0.000 0.920 167 Q CA -0.183 55.586 55.803 -0.058 0.000 1.065 167 Q CB 0.950 29.633 28.738 -0.090 0.000 1.218 167 Q HN 0.253 nan 8.270 nan 0.000 0.434 168 S N -2.549 113.158 115.700 0.012 0.000 2.389 168 S HA 0.146 4.616 4.470 0.000 0.000 0.261 168 S C 0.790 175.453 174.600 0.104 0.000 0.992 168 S CA -0.142 58.092 58.200 0.058 0.000 1.497 168 S CB 0.203 63.446 63.200 0.072 0.000 1.217 168 S HN 0.109 nan 8.310 nan 0.000 0.633 169 K N -0.078 120.370 120.400 0.080 0.000 3.596 169 K HA -0.182 4.138 4.320 0.000 0.000 0.295 169 K C -0.214 176.452 176.600 0.109 0.000 1.230 169 K CA 0.946 57.277 56.287 0.073 0.000 1.029 169 K CB -2.145 30.380 32.500 0.041 0.000 1.303 169 K HN 0.639 nan 8.250 nan 0.000 0.442 170 F N 2.105 122.059 119.950 0.007 0.000 2.612 170 F HA -0.013 4.514 4.527 0.001 0.000 0.389 170 F C 1.203 177.029 175.800 0.043 0.000 1.055 170 F CA 0.137 58.146 58.000 0.015 0.000 1.232 170 F CB 0.340 39.333 39.000 -0.013 0.000 1.044 170 F HN -0.069 nan 8.300 nan 0.000 0.560 171 I N 7.249 127.722 120.570 -0.162 0.000 2.529 171 I HA 0.180 4.351 4.170 0.000 0.000 0.284 171 I C -0.147 176.061 176.117 0.152 0.000 1.082 171 I CA -0.043 61.236 61.300 -0.035 0.000 1.406 171 I CB 0.667 38.603 38.000 -0.107 0.000 1.405 171 I HN 0.571 nan 8.210 nan 0.000 0.548 172 L N 4.381 125.718 121.223 0.189 0.000 2.933 172 L HA 0.895 5.235 4.340 0.000 0.000 0.271 172 L C -0.794 176.179 176.870 0.171 0.000 1.071 172 L CA -0.937 54.086 54.840 0.304 0.000 0.938 172 L CB 1.268 43.566 42.059 0.399 0.000 1.534 172 L HN 0.461 nan 8.230 nan 0.000 0.396 173 A N 0.537 123.483 122.820 0.209 0.000 2.337 173 A HA 0.912 5.233 4.320 0.000 0.000 0.331 173 A C -1.213 176.395 177.584 0.040 0.000 1.137 173 A CA -0.576 51.541 52.037 0.133 0.000 0.807 173 A CB 1.490 20.616 19.000 0.211 0.000 1.250 173 A HN 0.876 nan 8.150 nan 0.000 0.468 174 L N 1.346 122.581 121.223 0.020 0.000 2.404 174 L HA 0.588 4.928 4.340 0.000 0.000 0.272 174 L C -0.672 176.236 176.870 0.063 0.000 0.980 174 L CA -0.664 54.149 54.840 -0.044 0.000 0.836 174 L CB 1.655 43.610 42.059 -0.173 0.000 1.238 174 L HN 0.752 nan 8.230 nan 0.000 0.408 175 K N 4.008 124.416 120.400 0.014 0.000 2.265 175 K HA 0.515 4.836 4.320 0.000 0.000 0.267 175 K C -1.411 175.159 176.600 -0.049 0.000 0.994 175 K CA -0.429 55.858 56.287 -0.000 0.000 0.860 175 K CB 1.536 34.012 32.500 -0.039 0.000 1.099 175 K HN 0.347 nan 8.250 nan 0.000 0.448 176 V N 5.996 125.876 119.914 -0.057 0.000 2.383 176 V HA 0.353 4.473 4.120 0.000 0.000 0.275 176 V C -0.549 175.178 176.094 -0.613 0.000 1.036 176 V CA -0.889 61.245 62.300 -0.276 0.000 0.889 176 V CB 0.782 32.536 31.823 -0.114 0.000 0.985 176 V HN 0.574 nan 8.190 nan 0.000 0.459 177 L N 5.710 126.546 121.223 -0.646 0.000 2.322 177 L HA 0.603 4.943 4.340 0.000 0.000 0.281 177 L C -0.409 176.085 176.870 -0.626 0.000 1.014 177 L CA -0.499 53.978 54.840 -0.605 0.000 0.815 177 L CB 1.110 42.988 42.059 -0.302 0.000 1.247 177 L HN 0.473 nan 8.230 nan 0.000 0.421 178 F N 2.308 122.235 119.950 -0.039 0.000 2.411 178 F HA 0.409 4.936 4.527 0.001 0.000 0.350 178 F C 1.632 177.425 175.800 -0.011 0.000 1.114 178 F CA -0.789 57.187 58.000 -0.040 0.000 1.135 178 F CB 0.689 39.680 39.000 -0.015 0.000 1.120 178 F HN 0.430 nan 8.300 nan 0.000 0.495 179 K N 1.048 121.515 120.400 0.113 0.000 2.074 179 K HA -0.166 4.155 4.320 0.000 0.000 0.209 179 K C 1.771 178.431 176.600 0.101 0.000 1.048 179 K CA 1.938 58.267 56.287 0.071 0.000 0.926 179 K CB -0.841 31.681 32.500 0.037 0.000 0.713 179 K HN 0.707 nan 8.250 nan 0.000 0.444 180 T N 2.247 116.868 114.554 0.112 0.000 2.602 180 T HA -0.237 4.113 4.350 0.000 0.000 0.264 180 T C 1.942 176.695 174.700 0.087 0.000 1.085 180 T CA 1.787 63.935 62.100 0.081 0.000 1.164 180 T CB -0.225 68.675 68.868 0.053 0.000 0.860 180 T HN 0.301 nan 8.240 nan 0.000 0.442 181 Q N 0.152 120.032 119.800 0.134 0.000 2.230 181 Q HA 0.122 4.462 4.340 0.000 0.000 0.202 181 Q C 2.551 178.680 176.000 0.215 0.000 0.963 181 Q CA 0.744 56.610 55.803 0.104 0.000 0.866 181 Q CB -0.256 28.538 28.738 0.093 0.000 0.931 181 Q HN 0.547 nan 8.270 nan 0.000 0.452 182 L N 0.484 121.851 121.223 0.241 0.000 2.072 182 L HA -0.184 4.156 4.340 0.000 0.000 0.205 182 L C 2.367 179.325 176.870 0.146 0.000 1.079 182 L CA 1.491 56.463 54.840 0.220 0.000 0.752 182 L CB -0.487 41.623 42.059 0.086 0.000 0.906 182 L HN 0.229 nan 8.230 nan 0.000 0.436 183 E N 1.102 121.363 120.200 0.102 0.000 2.152 183 E HA -0.150 4.200 4.350 0.000 0.000 0.192 183 E C 2.125 178.774 176.600 0.081 0.000 0.983 183 E CA 1.381 57.828 56.400 0.078 0.000 0.818 183 E CB -0.347 29.384 29.700 0.052 0.000 0.758 183 E HN 0.255 nan 8.360 nan 0.000 0.467 184 K N 0.901 121.350 120.400 0.082 0.000 2.365 184 K HA 0.346 4.666 4.320 0.000 0.000 0.199 184 K C 1.991 178.645 176.600 0.090 0.000 1.045 184 K CA 1.122 57.448 56.287 0.064 0.000 0.962 184 K CB -0.421 32.100 32.500 0.035 0.000 0.759 184 K HN 0.380 nan 8.250 nan 0.000 0.469 185 A N -0.907 122.005 122.820 0.153 0.000 2.431 185 A HA 0.505 4.825 4.320 0.000 0.000 0.239 185 A C 1.715 179.419 177.584 0.201 0.000 1.230 185 A CA 0.805 52.972 52.037 0.217 0.000 0.928 185 A CB -0.309 18.934 19.000 0.405 0.000 1.006 185 A HN 1.424 nan 8.150 nan 0.000 0.520 186 G N 0.010 108.902 108.800 0.154 0.000 2.323 186 G HA2 -0.188 3.773 3.960 0.000 0.000 0.292 186 G HA3 -0.188 3.773 3.960 0.000 0.000 0.292 186 G C 0.718 175.719 174.900 0.168 0.000 1.040 186 G CA 0.936 46.124 45.100 0.147 0.000 0.942 186 G HN 1.644 nan 8.290 nan 0.000 0.506 187 V N -3.839 116.109 119.914 0.057 0.000 3.427 187 V HA 0.368 4.488 4.120 0.000 0.000 0.305 187 V C 1.759 177.695 176.094 -0.264 0.000 1.412 187 V CA 0.977 63.160 62.300 -0.194 0.000 1.086 187 V CB 0.426 32.016 31.823 -0.389 0.000 0.964 187 V HN 0.269 nan 8.190 nan 0.000 0.439 188 E N 2.420 122.590 120.200 -0.051 0.000 2.065 188 E HA -0.282 4.068 4.350 0.000 0.000 0.201 188 E C 2.160 178.711 176.600 -0.082 0.000 1.016 188 E CA 2.321 58.691 56.400 -0.050 0.000 0.818 188 E CB -0.443 29.272 29.700 0.026 0.000 0.749 188 E HN 1.020 nan 8.360 nan 0.000 0.453 189 H N 0.519 119.529 119.070 -0.100 0.000 2.421 189 H HA -0.035 4.520 4.556 -0.002 0.000 0.298 189 H C 1.777 177.025 175.328 -0.132 0.000 1.087 189 H CA 1.222 57.213 56.048 -0.096 0.000 1.330 189 H CB -0.490 29.232 29.762 -0.067 0.000 1.388 189 H HN 0.219 nan 8.280 nan 0.000 0.526 190 Q N 0.220 119.540 119.800 -0.800 0.000 2.096 190 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 190 Q C 2.570 178.314 176.000 -0.426 0.000 0.982 190 Q CA 1.389 56.814 55.803 -0.630 0.000 0.850 190 Q CB -0.074 28.199 28.738 -0.775 0.000 0.901 190 Q HN 0.320 nan 8.270 nan 0.000 0.422 191 L N 0.950 121.936 121.223 -0.395 0.000 2.046 191 L HA -0.223 4.117 4.340 0.000 0.000 0.208 191 L C 2.628 179.345 176.870 -0.255 0.000 1.077 191 L CA 2.441 57.090 54.840 -0.320 0.000 0.747 191 L CB -0.667 41.225 42.059 -0.277 0.000 0.896 191 L HN 0.080 nan 8.230 nan 0.000 0.432 192 R N -0.165 120.216 120.500 -0.199 0.000 2.115 192 R HA -0.061 4.279 4.340 0.000 0.000 0.230 192 R C 2.371 178.579 176.300 -0.154 0.000 1.111 192 R CA 1.967 57.974 56.100 -0.156 0.000 0.976 192 R CB -1.882 28.374 30.300 -0.074 0.000 0.870 192 R HN 0.567 nan 8.270 nan 0.000 0.445 193 R N 1.045 121.455 120.500 -0.150 0.000 2.075 193 R HA -0.061 4.279 4.340 0.000 0.000 0.232 193 R C 2.105 178.331 176.300 -0.122 0.000 1.126 193 R CA 1.916 57.945 56.100 -0.119 0.000 0.963 193 R CB -1.125 29.112 30.300 -0.104 0.000 0.858 193 R HN 0.832 nan 8.270 nan 0.000 0.435 194 E N 0.190 120.292 120.200 -0.162 0.000 2.085 194 E HA -0.137 4.214 4.350 0.000 0.000 0.194 194 E C 2.021 178.523 176.600 -0.163 0.000 0.994 194 E CA 1.522 57.844 56.400 -0.129 0.000 0.801 194 E CB -0.132 29.471 29.700 -0.162 0.000 0.743 194 E HN 0.328 nan 8.360 nan 0.000 0.453 195 V N 1.004 120.770 119.914 -0.248 0.000 2.295 195 V HA -0.263 3.857 4.120 0.000 0.000 0.246 195 V C 2.399 178.356 176.094 -0.228 0.000 1.049 195 V CA 2.337 64.423 62.300 -0.356 0.000 1.024 195 V CB -0.559 30.861 31.823 -0.672 0.000 0.648 195 V HN 0.362 nan 8.190 nan 0.000 0.447 196 E N -0.110 119.995 120.200 -0.158 0.000 2.072 196 E HA -0.182 4.168 4.350 0.000 0.000 0.191 196 E C 2.113 178.702 176.600 -0.019 0.000 0.985 196 E CA 1.370 57.730 56.400 -0.068 0.000 0.801 196 E CB -0.178 29.483 29.700 -0.066 0.000 0.750 196 E HN 0.598 nan 8.360 nan 0.000 0.452 197 I N 0.807 121.350 120.570 -0.046 0.000 2.142 197 I HA -0.273 3.897 4.170 0.000 0.000 0.240 197 I C 2.194 178.264 176.117 -0.078 0.000 1.078 197 I CA 1.084 62.375 61.300 -0.016 0.000 1.343 197 I CB -0.247 37.755 38.000 0.003 0.000 1.046 197 I HN 0.191 nan 8.210 nan 0.000 0.405 198 Q N 0.308 120.010 119.800 -0.162 0.000 2.541 198 Q HA -0.051 4.290 4.340 0.000 0.000 0.215 198 Q C 1.960 177.908 176.000 -0.087 0.000 0.977 198 Q CA 0.669 56.360 55.803 -0.188 0.000 0.934 198 Q CB 0.033 28.652 28.738 -0.198 0.000 0.988 198 Q HN 0.462 nan 8.270 nan 0.000 0.521 199 S N -1.060 114.617 115.700 -0.037 0.000 2.528 199 S HA 0.009 4.479 4.470 0.000 0.000 0.219 199 S C 0.961 175.499 174.600 -0.103 0.000 0.985 199 S CA 0.264 58.441 58.200 -0.038 0.000 0.914 199 S CB 0.103 63.292 63.200 -0.018 0.000 0.776 199 S HN 0.487 nan 8.310 nan 0.000 0.526 200 H N -0.183 118.885 119.070 -0.004 0.000 2.885 200 H HA 0.410 4.969 4.556 0.005 0.000 0.260 200 H C -0.167 175.212 175.328 0.084 0.000 0.985 200 H CA -0.043 56.026 56.048 0.035 0.000 1.210 200 H CB 0.441 30.223 29.762 0.033 0.000 1.466 200 H HN 0.163 nan 8.280 nan 0.000 0.493 201 L N 2.282 123.593 121.223 0.147 0.000 2.257 201 L HA 0.413 4.753 4.340 0.000 0.000 0.290 201 L C -0.310 176.641 176.870 0.134 0.000 1.044 201 L CA -0.500 54.479 54.840 0.231 0.000 0.810 201 L CB 0.793 42.893 42.059 0.069 0.000 1.193 201 L HN 0.022 nan 8.230 nan 0.000 0.425 202 R N 2.866 123.467 120.500 0.168 0.000 2.422 202 R HA 0.484 4.824 4.340 0.000 0.000 0.307 202 R C -1.343 174.795 176.300 -0.271 0.000 1.004 202 R CA -0.848 55.244 56.100 -0.014 0.000 0.882 202 R CB 1.654 31.981 30.300 0.045 0.000 1.164 202 R HN 0.615 nan 8.270 nan 0.000 0.489 203 H N 2.418 121.262 119.070 -0.376 0.000 3.086 203 H HA 0.277 4.833 4.556 0.001 0.000 0.353 203 H C -1.932 173.274 175.328 -0.202 0.000 1.134 203 H CA -1.167 54.613 56.048 -0.446 0.000 1.248 203 H CB 2.397 31.724 29.762 -0.725 0.000 1.878 203 H HN 0.186 nan 8.280 nan 0.000 0.527 204 P HA -0.055 nan 4.420 nan 0.000 0.228 204 P C -0.289 176.951 177.300 -0.100 0.000 1.151 204 P CA 0.987 63.934 63.100 -0.256 0.000 0.770 204 P CB 0.248 31.777 31.700 -0.286 0.000 0.786 205 N N -0.710 118.035 118.700 0.075 0.000 2.275 205 N HA 0.254 4.994 4.740 0.000 0.000 0.236 205 N C -0.108 175.510 175.510 0.179 0.000 1.154 205 N CA -0.101 53.060 53.050 0.185 0.000 0.866 205 N CB 0.289 38.934 38.487 0.263 0.000 1.093 205 N HN 0.138 nan 8.380 nan 0.000 0.515 206 I N 0.980 121.641 120.570 0.151 0.000 2.466 206 I HA 0.218 4.388 4.170 0.000 0.000 0.289 206 I C -0.792 175.369 176.117 0.073 0.000 1.026 206 I CA -1.091 60.294 61.300 0.142 0.000 1.078 206 I CB 2.084 40.175 38.000 0.150 0.000 1.249 206 I HN -0.075 nan 8.210 nan 0.000 0.429 207 L N 7.241 128.515 121.223 0.085 0.000 2.513 207 L HA 0.147 4.488 4.340 0.000 0.000 0.272 207 L C 0.487 177.330 176.870 -0.045 0.000 1.187 207 L CA 0.580 55.432 54.840 0.021 0.000 0.895 207 L CB -0.070 42.013 42.059 0.040 0.000 1.147 207 L HN 0.475 nan 8.230 nan 0.000 0.483 208 R N 4.325 124.729 120.500 -0.160 0.000 2.490 208 R HA 0.290 4.630 4.340 0.000 0.000 0.280 208 R C -0.802 175.250 176.300 -0.414 0.000 1.077 208 R CA -0.821 55.086 56.100 -0.323 0.000 1.065 208 R CB 0.778 30.771 30.300 -0.512 0.000 1.003 208 R HN 0.466 nan 8.270 nan 0.000 0.470 209 L N 3.638 124.678 121.223 -0.305 0.000 2.262 209 L HA 0.202 4.542 4.340 0.000 0.000 0.288 209 L C -0.087 176.680 176.870 -0.172 0.000 1.035 209 L CA -0.010 54.702 54.840 -0.213 0.000 0.820 209 L CB 0.736 42.733 42.059 -0.103 0.000 1.204 209 L HN 0.593 nan 8.230 nan 0.000 0.424 210 Y N 4.066 124.391 120.300 0.042 0.000 2.457 210 Y HA 0.392 4.942 4.550 0.001 0.000 0.292 210 Y C 1.488 177.457 175.900 0.116 0.000 1.125 210 Y CA 0.388 58.519 58.100 0.050 0.000 1.254 210 Y CB 0.326 38.786 38.460 -0.001 0.000 1.012 210 Y HN 0.725 nan 8.280 nan 0.000 0.555 211 G N -1.192 107.766 108.800 0.263 0.000 2.315 211 G HA2 0.379 4.339 3.960 0.000 0.000 0.294 211 G HA3 0.379 4.339 3.960 0.000 0.000 0.294 211 G C -2.062 173.082 174.900 0.406 0.000 1.300 211 G CA -0.613 44.709 45.100 0.371 0.000 0.843 211 G HN 0.117 nan 8.290 nan 0.000 0.527 212 Y N -1.743 118.689 120.300 0.221 0.000 2.689 212 Y HA 0.856 5.407 4.550 0.001 0.000 0.333 212 Y C -0.841 175.339 175.900 0.467 0.000 1.208 212 Y CA -1.636 56.588 58.100 0.207 0.000 1.055 212 Y CB 1.668 40.184 38.460 0.093 0.000 1.304 212 Y HN 1.505 nan 8.280 nan 0.000 0.455 213 F N -1.207 118.872 119.950 0.215 0.000 2.858 213 F HA 0.745 5.272 4.527 -0.000 0.000 0.319 213 F C -1.792 174.215 175.800 0.346 0.000 1.166 213 F CA -1.265 56.839 58.000 0.173 0.000 0.899 213 F CB 1.301 40.401 39.000 0.166 0.000 1.332 213 F HN 0.858 nan 8.300 nan 0.000 0.461 214 H N -1.817 117.464 119.070 0.353 0.000 2.895 214 H HA 0.680 5.237 4.556 0.001 0.000 0.373 214 H C -1.372 174.166 175.328 0.349 0.000 1.174 214 H CA -0.865 55.309 56.048 0.211 0.000 1.144 214 H CB 1.864 31.680 29.762 0.091 0.000 1.793 214 H HN 0.525 nan 8.280 nan 0.000 0.551 215 D N 0.981 121.606 120.400 0.375 0.000 2.357 215 D HA 0.343 4.983 4.640 0.000 0.000 0.284 215 D C 1.459 177.914 176.300 0.258 0.000 1.184 215 D CA 0.853 55.053 54.000 0.334 0.000 0.973 215 D CB -0.127 40.890 40.800 0.361 0.000 0.945 215 D HN 0.626 nan 8.370 nan 0.000 0.279 216 A N -1.521 121.417 122.820 0.197 0.000 2.138 216 A HA 0.176 4.497 4.320 0.000 0.000 0.203 216 A C 1.381 179.037 177.584 0.120 0.000 1.286 216 A CA 0.713 52.845 52.037 0.159 0.000 0.929 216 A CB 0.538 19.612 19.000 0.124 0.000 0.975 216 A HN 0.322 nan 8.150 nan 0.000 0.480 217 T N -0.365 114.252 114.554 0.106 0.000 3.403 217 T HA 0.343 4.693 4.350 0.000 0.000 0.308 217 T C -0.342 174.390 174.700 0.054 0.000 0.952 217 T CA -0.214 61.934 62.100 0.080 0.000 0.970 217 T CB -0.225 68.694 68.868 0.085 0.000 1.189 217 T HN 0.355 nan 8.240 nan 0.000 0.528 218 R N 0.551 121.035 120.500 -0.026 0.000 2.621 218 R HA 0.705 5.045 4.340 0.000 0.000 0.284 218 R C -1.478 174.557 176.300 -0.442 0.000 0.998 218 R CA -0.725 55.211 56.100 -0.273 0.000 0.895 218 R CB 2.643 32.688 30.300 -0.424 0.000 1.195 218 R HN 0.064 nan 8.270 nan 0.000 0.450 219 V N 3.227 122.839 119.914 -0.504 0.000 2.547 219 V HA 0.447 4.567 4.120 0.000 0.000 0.299 219 V C -1.076 174.597 176.094 -0.702 0.000 1.040 219 V CA -0.705 61.330 62.300 -0.441 0.000 0.913 219 V CB 1.346 33.052 31.823 -0.195 0.000 0.992 219 V HN 0.571 nan 8.190 nan 0.000 0.449 220 Y N 4.143 124.180 120.300 -0.439 0.000 2.364 220 Y HA 0.679 5.229 4.550 0.000 0.000 0.340 220 Y C -0.120 175.531 175.900 -0.414 0.000 0.975 220 Y CA -0.796 56.942 58.100 -0.604 0.000 1.089 220 Y CB 1.568 39.248 38.460 -1.301 0.000 1.192 220 Y HN 0.387 nan 8.280 nan 0.000 0.454 221 L N 4.799 125.954 121.223 -0.113 0.000 2.307 221 L HA 0.566 4.906 4.340 0.000 0.000 0.284 221 L C -0.685 176.150 176.870 -0.057 0.000 1.023 221 L CA -0.695 54.117 54.840 -0.048 0.000 0.810 221 L CB 1.526 43.550 42.059 -0.058 0.000 1.231 221 L HN 0.542 nan 8.230 nan 0.000 0.423 222 I N 4.704 125.262 120.570 -0.019 0.000 2.306 222 I HA 0.349 4.519 4.170 0.000 0.000 0.288 222 I C -0.415 175.737 176.117 0.058 0.000 1.036 222 I CA -0.081 61.198 61.300 -0.035 0.000 1.221 222 I CB 0.699 38.636 38.000 -0.104 0.000 1.385 222 I HN 0.368 nan 8.210 nan 0.000 0.472 223 L N 5.200 126.465 121.223 0.069 0.000 2.333 223 L HA 0.435 4.776 4.340 0.000 0.000 0.269 223 L C 0.428 177.393 176.870 0.159 0.000 1.010 223 L CA -0.817 54.041 54.840 0.031 0.000 0.818 223 L CB 1.782 43.856 42.059 0.024 0.000 1.306 223 L HN 0.540 nan 8.230 nan 0.000 0.430 224 E N 1.359 121.566 120.200 0.012 0.000 2.465 224 E HA -0.098 4.252 4.350 0.000 0.000 0.260 224 E C -1.346 175.393 176.600 0.231 0.000 0.980 224 E CA 0.024 56.564 56.400 0.233 0.000 0.927 224 E CB 0.511 30.244 29.700 0.055 0.000 0.934 224 E HN 0.435 nan 8.360 nan 0.000 0.459 225 Y N 3.225 123.626 120.300 0.168 0.000 2.319 225 Y HA 0.391 4.941 4.550 0.000 0.000 0.328 225 Y C -0.589 175.349 175.900 0.063 0.000 1.133 225 Y CA -0.643 57.514 58.100 0.096 0.000 1.265 225 Y CB 0.931 39.443 38.460 0.087 0.000 1.218 225 Y HN 0.528 nan 8.280 nan 0.000 0.508 226 A N 8.626 131.092 122.820 -0.590 0.000 2.322 226 A HA 0.400 4.720 4.320 0.000 0.000 0.327 226 A C -2.189 174.832 177.584 -0.938 0.000 1.394 226 A CA -1.756 49.938 52.037 -0.572 0.000 0.921 226 A CB 0.284 19.131 19.000 -0.255 0.000 1.153 226 A HN 0.764 nan 8.150 nan 0.000 0.523 227 P HA -0.113 nan 4.420 nan 0.000 0.219 227 P C 0.721 177.898 177.300 -0.206 0.000 1.146 227 P CA 0.919 63.695 63.100 -0.540 0.000 0.808 227 P CB 0.247 31.848 31.700 -0.165 0.000 0.779 228 L N -2.346 118.768 121.223 -0.182 0.000 2.667 228 L HA 0.396 4.736 4.340 0.000 0.000 0.232 228 L C 1.281 178.114 176.870 -0.061 0.000 1.138 228 L CA 0.465 55.255 54.840 -0.083 0.000 0.921 228 L CB -0.805 41.213 42.059 -0.069 0.000 1.180 228 L HN 0.042 nan 8.230 nan 0.000 0.487 229 G N -0.453 108.296 108.800 -0.085 0.000 2.681 229 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 229 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 229 G C 0.052 174.944 174.900 -0.014 0.000 1.353 229 G CA -0.301 44.785 45.100 -0.024 0.000 0.872 229 G HN 0.364 nan 8.290 nan 0.000 0.557 230 T N -2.100 112.479 114.554 0.042 0.000 2.904 230 T HA 0.547 4.897 4.350 0.000 0.000 0.290 230 T C 1.644 176.401 174.700 0.095 0.000 1.018 230 T CA 0.313 62.455 62.100 0.070 0.000 1.075 230 T CB 1.645 70.592 68.868 0.132 0.000 0.986 230 T HN 1.387 nan 8.240 nan 0.000 0.523 231 V N 1.906 121.873 119.914 0.088 0.000 2.490 231 V HA -0.116 4.004 4.120 0.000 0.000 0.250 231 V C 2.046 178.295 176.094 0.258 0.000 1.061 231 V CA 1.824 64.208 62.300 0.139 0.000 1.064 231 V CB -1.436 30.448 31.823 0.103 0.000 0.670 231 V HN 0.958 nan 8.190 nan 0.000 0.461 232 Y N 1.625 122.007 120.300 0.137 0.000 2.181 232 Y HA -0.288 4.263 4.550 0.001 0.000 0.288 232 Y C 2.708 178.674 175.900 0.110 0.000 1.146 232 Y CA 2.301 60.478 58.100 0.128 0.000 1.164 232 Y CB -0.152 38.363 38.460 0.092 0.000 0.982 232 Y HN 0.140 nan 8.280 nan 0.000 0.515 233 R N 1.143 121.761 120.500 0.198 0.000 2.081 233 R HA -0.172 4.168 4.340 0.000 0.000 0.235 233 R C 2.264 178.585 176.300 0.036 0.000 1.131 233 R CA 2.115 58.272 56.100 0.094 0.000 0.960 233 R CB -0.754 29.634 30.300 0.148 0.000 0.856 233 R HN 0.605 nan 8.270 nan 0.000 0.436 234 E N -0.489 119.778 120.200 0.111 0.000 2.072 234 E HA -0.179 4.172 4.350 0.000 0.000 0.191 234 E C 1.719 178.474 176.600 0.258 0.000 0.985 234 E CA 1.154 57.658 56.400 0.173 0.000 0.801 234 E CB -0.119 29.696 29.700 0.192 0.000 0.750 234 E HN 0.277 nan 8.360 nan 0.000 0.452 235 L N 1.380 122.712 121.223 0.180 0.000 2.083 235 L HA -0.183 4.157 4.340 0.000 0.000 0.209 235 L C 2.371 179.141 176.870 -0.168 0.000 1.083 235 L CA 1.783 56.522 54.840 -0.167 0.000 0.752 235 L CB -0.466 41.363 42.059 -0.384 0.000 0.899 235 L HN 0.173 nan 8.230 nan 0.000 0.433 236 Q N -0.774 118.902 119.800 -0.207 0.000 2.079 236 Q HA -0.258 4.083 4.340 0.000 0.000 0.200 236 Q C 2.321 178.282 176.000 -0.067 0.000 0.974 236 Q CA 1.780 57.474 55.803 -0.182 0.000 0.840 236 Q CB -0.037 28.556 28.738 -0.243 0.000 0.898 236 Q HN 0.486 nan 8.270 nan 0.000 0.430 237 K N 0.001 120.390 120.400 -0.018 0.000 2.026 237 K HA -0.106 4.214 4.320 0.000 0.000 0.208 237 K C 1.873 178.488 176.600 0.025 0.000 1.048 237 K CA 1.118 57.414 56.287 0.014 0.000 0.929 237 K CB 0.007 32.528 32.500 0.034 0.000 0.713 237 K HN 0.245 nan 8.250 nan 0.000 0.439 238 L N -0.318 120.946 121.223 0.068 0.000 2.418 238 L HA -0.016 4.324 4.340 0.000 0.000 0.218 238 L C 1.657 178.538 176.870 0.018 0.000 1.125 238 L CA 0.462 55.349 54.840 0.080 0.000 0.835 238 L CB 0.107 42.294 42.059 0.213 0.000 0.953 238 L HN 0.352 nan 8.230 nan 0.000 0.454 239 S N -0.136 115.545 115.700 -0.031 0.000 1.703 239 S HA -0.272 4.198 4.470 0.000 0.000 0.232 239 S C 0.690 175.221 174.600 -0.116 0.000 0.865 239 S CA 2.049 60.206 58.200 -0.071 0.000 1.462 239 S CB -0.403 62.767 63.200 -0.051 0.000 1.879 239 S HN 0.739 nan 8.310 nan 0.000 0.532 240 R N -0.725 119.715 120.500 -0.099 0.000 2.764 240 R HA 0.692 5.032 4.340 0.000 0.000 0.270 240 R C -1.447 174.873 176.300 0.032 0.000 1.014 240 R CA -0.871 55.144 56.100 -0.142 0.000 0.904 240 R CB 0.431 30.680 30.300 -0.086 0.000 1.236 240 R HN 0.164 nan 8.270 nan 0.000 0.466 241 F N 1.205 121.143 119.950 -0.020 0.000 2.425 241 F HA 0.258 4.785 4.527 -0.000 0.000 0.331 241 F C 0.477 176.257 175.800 -0.033 0.000 1.085 241 F CA -1.380 56.577 58.000 -0.071 0.000 1.028 241 F CB 1.054 39.966 39.000 -0.148 0.000 1.177 241 F HN 0.662 nan 8.300 nan 0.000 0.487 242 D N 0.451 120.928 120.400 0.129 0.000 2.393 242 D HA 0.025 4.666 4.640 0.000 0.000 0.246 242 D C 0.684 177.043 176.300 0.098 0.000 1.275 242 D CA -0.158 53.884 54.000 0.071 0.000 0.979 242 D CB 0.453 41.250 40.800 -0.005 0.000 1.101 242 D HN 0.637 nan 8.370 nan 0.000 0.505 243 E N -0.860 119.403 120.200 0.105 0.000 2.106 243 E HA -0.187 4.163 4.350 0.000 0.000 0.192 243 E C 1.938 178.481 176.600 -0.096 0.000 0.984 243 E CA 0.917 57.404 56.400 0.145 0.000 0.806 243 E CB -0.034 29.759 29.700 0.155 0.000 0.750 243 E HN 0.484 nan 8.360 nan 0.000 0.458 244 Q N 0.730 120.448 119.800 -0.137 0.000 2.079 244 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 244 Q C 2.071 177.927 176.000 -0.241 0.000 0.974 244 Q CA 1.102 56.782 55.803 -0.205 0.000 0.840 244 Q CB -0.534 28.104 28.738 -0.167 0.000 0.898 244 Q HN 0.220 nan 8.270 nan 0.000 0.430 245 R N 0.701 121.030 120.500 -0.285 0.000 2.090 245 R HA -0.051 4.289 4.340 0.000 0.000 0.228 245 R C 1.989 177.963 176.300 -0.543 0.000 1.110 245 R CA 1.527 57.293 56.100 -0.556 0.000 0.973 245 R CB -0.019 29.845 30.300 -0.728 0.000 0.869 245 R HN 0.238 nan 8.270 nan 0.000 0.440 246 T N 0.742 115.212 114.554 -0.140 0.000 2.708 246 T HA -0.105 4.245 4.350 0.000 0.000 0.266 246 T C 1.819 176.657 174.700 0.230 0.000 1.037 246 T CA 1.491 63.723 62.100 0.220 0.000 1.146 246 T CB -0.274 68.873 68.868 0.464 0.000 0.865 246 T HN 0.440 nan 8.240 nan 0.000 0.435 247 A N 1.089 123.916 122.820 0.012 0.000 1.969 247 A HA -0.083 4.237 4.320 0.000 0.000 0.218 247 A C 2.538 180.125 177.584 0.004 0.000 1.169 247 A CA 1.875 53.867 52.037 -0.075 0.000 0.635 247 A CB -1.097 17.610 19.000 -0.488 0.000 0.810 247 A HN 0.466 nan 8.150 nan 0.000 0.445 248 T N -1.054 113.470 114.554 -0.050 0.000 2.737 248 T HA -0.108 4.242 4.350 0.000 0.000 0.265 248 T C 1.780 176.591 174.700 0.184 0.000 1.038 248 T CA 1.459 63.561 62.100 0.003 0.000 1.144 248 T CB -0.390 68.423 68.868 -0.092 0.000 0.866 248 T HN 0.492 nan 8.240 nan 0.000 0.434 249 Y N 1.023 121.362 120.300 0.065 0.000 2.242 249 Y HA 0.028 4.579 4.550 0.001 0.000 0.291 249 Y C 2.417 178.439 175.900 0.204 0.000 1.137 249 Y CA -0.457 57.725 58.100 0.137 0.000 1.181 249 Y CB -0.780 37.797 38.460 0.195 0.000 0.989 249 Y HN 0.179 nan 8.280 nan 0.000 0.527 250 I N -0.562 120.244 120.570 0.394 0.000 2.315 250 I HA -0.232 3.938 4.170 0.000 0.000 0.248 250 I C 2.074 178.297 176.117 0.177 0.000 1.117 250 I CA 1.396 62.860 61.300 0.274 0.000 1.404 250 I CB -1.464 36.701 38.000 0.275 0.000 1.071 250 I HN 0.165 nan 8.210 nan 0.000 0.419 251 T N 0.585 115.232 114.554 0.155 0.000 2.746 251 T HA -0.180 4.170 4.350 0.000 0.000 0.267 251 T C 1.788 176.553 174.700 0.109 0.000 1.039 251 T CA 1.362 63.528 62.100 0.110 0.000 1.142 251 T CB -0.181 68.735 68.868 0.081 0.000 0.866 251 T HN 0.407 nan 8.240 nan 0.000 0.444 252 E N 0.567 120.846 120.200 0.131 0.000 2.106 252 E HA 0.019 4.370 4.350 0.000 0.000 0.192 252 E C 2.240 178.895 176.600 0.093 0.000 0.984 252 E CA 0.562 57.034 56.400 0.119 0.000 0.806 252 E CB -0.220 29.550 29.700 0.117 0.000 0.750 252 E HN 0.365 nan 8.360 nan 0.000 0.458 253 L N 0.565 121.841 121.223 0.088 0.000 2.017 253 L HA -0.217 4.123 4.340 0.000 0.000 0.208 253 L C 2.522 179.392 176.870 0.001 0.000 1.073 253 L CA 1.203 56.063 54.840 0.033 0.000 0.745 253 L CB -0.350 41.736 42.059 0.045 0.000 0.894 253 L HN 0.169 nan 8.230 nan 0.000 0.432 254 A N -0.299 122.538 122.820 0.028 0.000 1.930 254 A HA -0.197 4.123 4.320 0.000 0.000 0.217 254 A C 1.983 179.561 177.584 -0.011 0.000 1.175 254 A CA 1.684 53.723 52.037 0.003 0.000 0.627 254 A CB -0.519 18.503 19.000 0.037 0.000 0.815 254 A HN 0.456 nan 8.150 nan 0.000 0.443 255 N N 0.579 119.295 118.700 0.027 0.000 2.120 255 N HA -0.108 4.632 4.740 0.000 0.000 0.188 255 N C 1.912 177.338 175.510 -0.140 0.000 1.024 255 N CA 1.568 54.640 53.050 0.036 0.000 0.852 255 N CB -0.549 38.035 38.487 0.161 0.000 1.003 255 N HN 0.471 nan 8.380 nan 0.000 0.424 256 A N 1.272 123.982 122.820 -0.182 0.000 1.873 256 A HA -0.020 4.301 4.320 0.000 0.000 0.215 256 A C 2.386 179.868 177.584 -0.171 0.000 1.186 256 A CA 0.894 52.727 52.037 -0.340 0.000 0.616 256 A CB -0.750 18.189 19.000 -0.100 0.000 0.823 256 A HN 0.199 nan 8.150 nan 0.000 0.442 257 L N -0.711 120.422 121.223 -0.149 0.000 2.141 257 L HA -0.120 4.221 4.340 0.000 0.000 0.209 257 L C 2.848 179.499 176.870 -0.365 0.000 1.094 257 L CA 1.278 55.969 54.840 -0.249 0.000 0.763 257 L CB -0.401 41.480 42.059 -0.296 0.000 0.908 257 L HN 0.477 nan 8.230 nan 0.000 0.437 258 S N -0.674 114.902 115.700 -0.206 0.000 2.368 258 S HA -0.260 4.210 4.470 0.000 0.000 0.225 258 S C 2.059 176.647 174.600 -0.020 0.000 1.030 258 S CA 1.212 59.349 58.200 -0.104 0.000 0.999 258 S CB -0.310 62.877 63.200 -0.023 0.000 0.844 258 S HN 0.501 nan 8.310 nan 0.000 0.459 259 Y N 1.279 121.487 120.300 -0.154 0.000 2.181 259 Y HA -0.174 4.378 4.550 0.004 0.000 0.288 259 Y C 2.572 178.450 175.900 -0.036 0.000 1.146 259 Y CA 1.714 59.751 58.100 -0.104 0.000 1.164 259 Y CB -0.809 37.514 38.460 -0.228 0.000 0.982 259 Y HN 0.394 nan 8.280 nan 0.000 0.515 260 C N 0.213 119.552 119.300 0.064 0.000 2.413 260 C HA -0.226 4.234 4.460 0.000 0.000 0.277 260 C C 2.538 177.577 174.990 0.083 0.000 1.228 260 C CA 1.711 60.786 59.018 0.095 0.000 1.731 260 C CB -1.634 26.260 27.740 0.256 0.000 2.042 260 C HN 0.652 nan 8.230 nan 0.000 0.468 261 H N 0.707 119.761 119.070 -0.028 0.000 2.387 261 H HA -0.155 4.402 4.556 0.002 0.000 0.299 261 H C 2.461 177.733 175.328 -0.094 0.000 1.099 261 H CA 1.516 57.534 56.048 -0.050 0.000 1.315 261 H CB -0.132 29.620 29.762 -0.016 0.000 1.380 261 H HN 0.617 nan 8.280 nan 0.000 0.513 262 S N 0.641 116.346 115.700 0.008 0.000 2.474 262 S HA -0.057 4.414 4.470 0.000 0.000 0.235 262 S C 1.516 176.032 174.600 -0.140 0.000 0.997 262 S CA 0.691 58.849 58.200 -0.068 0.000 0.949 262 S CB 0.145 63.293 63.200 -0.086 0.000 0.766 262 S HN 0.229 nan 8.310 nan 0.000 0.517 263 K N 0.890 121.172 120.400 -0.197 0.000 2.397 263 K HA 0.288 4.608 4.320 0.000 0.000 0.202 263 K C 0.019 176.477 176.600 -0.237 0.000 1.022 263 K CA -0.207 55.952 56.287 -0.213 0.000 1.141 263 K CB 0.069 32.406 32.500 -0.271 0.000 0.857 263 K HN 0.375 nan 8.250 nan 0.000 0.514 264 R N -0.033 120.342 120.500 -0.210 0.000 3.656 264 R HA -0.114 4.226 4.340 0.000 0.000 0.297 264 R C -0.596 175.484 176.300 -0.366 0.000 1.166 264 R CA 0.403 56.324 56.100 -0.298 0.000 0.799 264 R CB -2.485 27.586 30.300 -0.382 0.000 1.285 264 R HN -0.069 nan 8.270 nan 0.000 0.477 265 V N 1.929 121.752 119.914 -0.152 0.000 2.417 265 V HA 0.499 4.619 4.120 0.000 0.000 0.291 265 V C 0.642 176.828 176.094 0.154 0.000 1.024 265 V CA -0.543 61.756 62.300 -0.001 0.000 0.861 265 V CB 2.060 33.956 31.823 0.122 0.000 0.985 265 V HN 0.120 nan 8.190 nan 0.000 0.436 266 I N 3.920 124.558 120.570 0.112 0.000 2.378 266 I HA 0.367 4.537 4.170 0.000 0.000 0.291 266 I C 1.287 177.517 176.117 0.188 0.000 0.992 266 I CA -0.549 60.842 61.300 0.153 0.000 1.154 266 I CB 1.363 39.366 38.000 0.004 0.000 1.315 266 I HN 0.724 nan 8.210 nan 0.000 0.448 267 H N 6.696 125.841 119.070 0.124 0.000 2.333 267 H HA -0.124 4.433 4.556 0.001 0.000 0.302 267 H C 1.814 177.128 175.328 -0.023 0.000 1.075 267 H CA 2.197 58.225 56.048 -0.033 0.000 1.348 267 H CB 0.468 30.127 29.762 -0.172 0.000 1.393 267 H HN 0.777 nan 8.280 nan 0.000 0.509 268 R N 0.257 120.819 120.500 0.103 0.000 3.953 268 R HA -0.221 4.119 4.340 0.000 0.000 0.448 268 R C 0.935 177.252 176.300 0.029 0.000 1.016 268 R CA 2.054 58.182 56.100 0.047 0.000 1.398 268 R CB -2.996 27.312 30.300 0.014 0.000 2.021 268 R HN 0.547 nan 8.270 nan 0.000 0.538 269 D N -0.227 120.211 120.400 0.064 0.000 2.804 269 D HA 0.323 4.963 4.640 0.000 0.000 0.308 269 D C -0.199 176.238 176.300 0.228 0.000 1.371 269 D CA -0.463 53.569 54.000 0.054 0.000 0.823 269 D CB -0.017 40.762 40.800 -0.034 0.000 1.126 269 D HN 0.543 nan 8.370 nan 0.000 0.467 270 I N 2.631 123.317 120.570 0.192 0.000 2.587 270 I HA 0.125 4.295 4.170 0.000 0.000 0.284 270 I C 0.574 176.616 176.117 -0.125 0.000 1.134 270 I CA 0.547 61.827 61.300 -0.033 0.000 1.410 270 I CB -0.432 37.542 38.000 -0.043 0.000 1.392 270 I HN 0.215 nan 8.210 nan 0.000 0.545 271 K N 6.172 126.456 120.400 -0.194 0.000 2.625 271 K HA 0.409 4.730 4.320 0.000 0.000 0.284 271 K C -3.018 173.497 176.600 -0.142 0.000 0.984 271 K CA -1.252 54.803 56.287 -0.387 0.000 0.865 271 K CB 1.312 33.308 32.500 -0.840 0.000 1.468 271 K HN -0.098 nan 8.250 nan 0.000 0.407 272 P HA -0.242 nan 4.420 nan 0.000 0.215 272 P C 0.692 178.092 177.300 0.167 0.000 1.153 272 P CA 1.456 64.695 63.100 0.231 0.000 0.853 272 P CB 0.077 32.036 31.700 0.432 0.000 0.788 273 E N -0.384 119.839 120.200 0.037 0.000 2.472 273 E HA -0.125 4.226 4.350 0.000 0.000 0.200 273 E C 0.389 176.975 176.600 -0.023 0.000 1.046 273 E CA 0.899 57.273 56.400 -0.044 0.000 0.871 273 E CB -1.330 28.208 29.700 -0.271 0.000 0.806 273 E HN 0.457 nan 8.360 nan 0.000 0.533 274 N N 0.418 119.105 118.700 -0.022 0.000 2.275 274 N HA 0.234 4.974 4.740 0.000 0.000 0.236 274 N C -0.654 174.844 175.510 -0.021 0.000 1.154 274 N CA -0.165 52.879 53.050 -0.010 0.000 0.866 274 N CB 0.590 39.081 38.487 0.006 0.000 1.093 274 N HN -0.011 nan 8.380 nan 0.000 0.515 275 L N 1.346 122.571 121.223 0.003 0.000 2.341 275 L HA 0.586 4.926 4.340 0.000 0.000 0.278 275 L C -0.643 176.210 176.870 -0.027 0.000 1.005 275 L CA -0.686 54.144 54.840 -0.016 0.000 0.818 275 L CB 1.786 43.858 42.059 0.021 0.000 1.259 275 L HN -0.097 nan 8.230 nan 0.000 0.418 276 L N 3.598 124.784 121.223 -0.063 0.000 2.301 276 L HA 0.637 4.978 4.340 0.000 0.000 0.264 276 L C -0.859 175.939 176.870 -0.120 0.000 1.016 276 L CA -0.807 53.990 54.840 -0.073 0.000 0.821 276 L CB 2.626 44.652 42.059 -0.055 0.000 1.346 276 L HN 0.443 nan 8.230 nan 0.000 0.429 277 L N 0.874 122.022 121.223 -0.123 0.000 2.325 277 L HA 0.557 4.898 4.340 0.000 0.000 0.281 277 L C 0.513 177.305 176.870 -0.129 0.000 1.004 277 L CA -0.478 54.283 54.840 -0.132 0.000 0.823 277 L CB 1.649 43.638 42.059 -0.117 0.000 1.236 277 L HN 0.682 nan 8.230 nan 0.000 0.415 278 G N 0.366 109.103 108.800 -0.105 0.000 2.553 278 G HA2 0.129 4.089 3.960 0.000 0.000 0.278 278 G HA3 0.129 4.089 3.960 0.000 0.000 0.278 278 G C 0.907 175.756 174.900 -0.086 0.000 1.349 278 G CA 0.027 45.067 45.100 -0.099 0.000 1.037 278 G HN 0.584 nan 8.290 nan 0.000 0.508 279 S N -0.657 115.003 115.700 -0.068 0.000 2.370 279 S HA -0.127 4.343 4.470 0.000 0.000 0.226 279 S C 1.679 176.258 174.600 -0.036 0.000 1.033 279 S CA 1.261 59.433 58.200 -0.048 0.000 1.011 279 S CB -0.305 62.878 63.200 -0.029 0.000 0.852 279 S HN 0.491 nan 8.310 nan 0.000 0.457 280 N N 0.699 119.380 118.700 -0.032 0.000 2.346 280 N HA 0.180 4.920 4.740 0.000 0.000 0.225 280 N C 0.922 176.418 175.510 -0.024 0.000 1.144 280 N CA 0.723 53.758 53.050 -0.026 0.000 0.837 280 N CB 0.201 38.675 38.487 -0.021 0.000 1.069 280 N HN 0.559 nan 8.380 nan 0.000 0.487 281 G N 0.834 109.616 108.800 -0.030 0.000 2.155 281 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 281 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 281 G C 0.059 174.957 174.900 -0.003 0.000 0.983 281 G CA 0.113 45.203 45.100 -0.017 0.000 0.676 281 G HN 0.491 nan 8.290 nan 0.000 0.528 282 E N -0.203 119.981 120.200 -0.026 0.000 2.344 282 E HA 0.414 4.764 4.350 0.000 0.000 0.270 282 E C 0.819 177.371 176.600 -0.080 0.000 1.021 282 E CA -0.748 55.636 56.400 -0.026 0.000 0.887 282 E CB 0.465 30.149 29.700 -0.027 0.000 0.997 282 E HN 0.412 nan 8.360 nan 0.000 0.429 283 L N 4.660 125.818 121.223 -0.108 0.000 2.462 283 L HA 0.134 4.474 4.340 0.000 0.000 0.272 283 L C -0.717 176.105 176.870 -0.079 0.000 1.166 283 L CA 0.447 55.175 54.840 -0.187 0.000 0.880 283 L CB 0.161 42.080 42.059 -0.233 0.000 1.142 283 L HN 0.438 nan 8.230 nan 0.000 0.473 284 K N 5.625 125.978 120.400 -0.079 0.000 2.376 284 K HA 0.392 4.713 4.320 0.000 0.000 0.257 284 K C -0.957 175.633 176.600 -0.017 0.000 0.939 284 K CA -0.738 55.535 56.287 -0.024 0.000 0.809 284 K CB 2.203 34.690 32.500 -0.022 0.000 1.121 284 K HN 0.509 nan 8.250 nan 0.000 0.425 285 I N 2.875 123.453 120.570 0.013 0.000 2.371 285 I HA 0.366 4.537 4.170 0.000 0.000 0.290 285 I C -0.704 175.463 176.117 0.085 0.000 1.028 285 I CA 0.330 61.613 61.300 -0.028 0.000 1.345 285 I CB 0.698 38.616 38.000 -0.137 0.000 1.407 285 I HN 0.712 nan 8.210 nan 0.000 0.501 286 A N 4.949 127.793 122.820 0.040 0.000 2.387 286 A HA 0.690 5.010 4.320 0.000 0.000 0.303 286 A C -0.351 177.309 177.584 0.126 0.000 1.145 286 A CA -0.294 51.819 52.037 0.126 0.000 0.801 286 A CB 0.692 19.733 19.000 0.068 0.000 1.342 286 A HN 0.839 nan 8.150 nan 0.000 0.440 287 D N -1.448 119.049 120.400 0.161 0.000 3.585 287 D HA -0.149 4.492 4.640 0.000 0.000 0.251 287 D C -0.989 175.281 176.300 -0.051 0.000 1.065 287 D CA 0.555 54.598 54.000 0.072 0.000 1.048 287 D CB -1.584 39.248 40.800 0.054 0.000 0.952 287 D HN 0.401 nan 8.370 nan 0.000 0.421 288 F N 0.686 120.599 119.950 -0.062 0.000 2.777 288 F HA 0.405 4.932 4.527 -0.001 0.000 0.291 288 F C 2.121 177.769 175.800 -0.254 0.000 1.187 288 F CA 0.291 58.208 58.000 -0.140 0.000 1.406 288 F CB 0.457 39.431 39.000 -0.043 0.000 0.982 288 F HN 0.371 nan 8.300 nan 0.000 0.509 289 G N -0.630 108.004 108.800 -0.276 0.000 2.403 289 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 289 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 289 G C 0.822 175.285 174.900 -0.728 0.000 1.154 289 G CA 0.190 44.927 45.100 -0.605 0.000 0.784 289 G HN 0.513 nan 8.290 nan 0.000 0.538 290 W N 1.526 122.677 121.300 -0.248 0.000 3.223 290 W HA 0.556 5.216 4.660 -0.000 0.000 0.389 290 W C 0.662 177.064 176.519 -0.196 0.000 1.118 290 W CA -0.847 56.369 57.345 -0.215 0.000 1.902 290 W CB -0.002 29.335 29.460 -0.205 0.000 1.094 290 W HN -0.108 nan 8.180 nan 0.000 0.666 291 S N 0.905 116.565 115.700 -0.067 0.000 2.580 291 S HA 0.386 4.857 4.470 0.000 0.000 0.274 291 S C 0.278 174.904 174.600 0.043 0.000 1.329 291 S CA -0.631 57.573 58.200 0.007 0.000 1.036 291 S CB 0.999 64.294 63.200 0.159 0.000 0.919 291 S HN 0.045 nan 8.310 nan 0.000 0.515 292 V N 0.867 120.821 119.914 0.067 0.000 3.103 292 V HA 0.728 4.849 4.120 0.000 0.000 0.318 292 V C -0.633 175.520 176.094 0.098 0.000 1.114 292 V CA -0.800 61.541 62.300 0.068 0.000 1.020 292 V CB 1.598 33.446 31.823 0.041 0.000 1.085 292 V HN 0.914 nan 8.190 nan 0.000 0.446 306 L N 0.007 121.283 121.223 0.088 0.000 2.556 306 L HA 0.429 4.769 4.340 0.000 0.000 0.226 306 L C 1.633 178.504 176.870 0.002 0.000 1.089 306 L CA 0.914 55.770 54.840 0.026 0.000 0.864 306 L CB -0.337 41.708 42.059 -0.025 0.000 1.067 306 L HN 0.743 nan 8.230 nan 0.000 0.477 307 D N -0.090 120.304 120.400 -0.010 0.000 2.271 307 D HA -0.219 4.421 4.640 0.000 0.000 0.207 307 D C 0.841 177.001 176.300 -0.234 0.000 0.983 307 D CA 1.673 55.572 54.000 -0.168 0.000 0.878 307 D CB 0.036 40.618 40.800 -0.364 0.000 0.920 307 D HN 0.524 nan 8.370 nan 0.000 0.479 308 Y N -0.218 120.135 120.300 0.090 0.000 2.481 308 Y HA 0.271 4.821 4.550 0.000 0.000 0.247 308 Y C 0.824 176.803 175.900 0.132 0.000 1.151 308 Y CA -0.316 57.862 58.100 0.129 0.000 1.238 308 Y CB 0.386 38.883 38.460 0.062 0.000 1.179 308 Y HN -0.224 nan 8.280 nan 0.000 0.524 309 L N 4.319 125.612 121.223 0.118 0.000 2.331 309 L HA 0.291 4.631 4.340 0.000 0.000 0.278 309 L C -2.188 174.447 176.870 -0.393 0.000 1.106 309 L CA -2.050 52.737 54.840 -0.090 0.000 0.824 309 L CB 0.655 42.627 42.059 -0.144 0.000 1.142 309 L HN -0.140 nan 8.230 nan 0.000 0.443 310 P HA 0.173 nan 4.420 nan 0.000 0.274 310 P C -2.342 174.317 177.300 -1.068 0.000 1.237 310 P CA -1.730 60.416 63.100 -1.589 0.000 0.793 310 P CB 0.338 31.427 31.700 -1.018 0.000 0.977 311 P HA -0.177 nan 4.420 nan 0.000 0.219 311 P C 1.312 178.269 177.300 -0.573 0.000 1.146 311 P CA 1.506 64.122 63.100 -0.807 0.000 0.808 311 P CB -0.203 30.985 31.700 -0.853 0.000 0.779 312 E N -0.790 119.087 120.200 -0.538 0.000 2.482 312 E HA -0.073 4.278 4.350 0.000 0.000 0.196 312 E C 1.291 177.737 176.600 -0.256 0.000 1.047 312 E CA 0.811 57.006 56.400 -0.342 0.000 0.869 312 E CB -0.663 28.865 29.700 -0.286 0.000 0.836 312 E HN 0.344 nan 8.360 nan 0.000 0.520 313 M N 1.023 120.446 119.600 -0.295 0.000 2.404 313 M HA 0.327 4.807 4.480 0.000 0.000 0.271 313 M C 0.590 176.782 176.300 -0.180 0.000 1.128 313 M CA -0.089 55.087 55.300 -0.207 0.000 0.982 313 M CB 0.353 32.835 32.600 -0.198 0.000 1.445 313 M HN 0.112 nan 8.290 nan 0.000 0.495 321 E N -0.123 119.984 120.200 -0.156 0.000 2.427 321 E HA -0.001 4.350 4.350 0.000 0.000 0.196 321 E C 0.929 177.492 176.600 -0.062 0.000 1.028 321 E CA 0.353 56.598 56.400 -0.257 0.000 0.864 321 E CB -0.086 29.245 29.700 -0.616 0.000 0.813 321 E HN 0.058 nan 8.360 nan 0.000 0.514 322 K N 1.341 121.730 120.400 -0.018 0.000 2.525 322 K HA -0.002 4.318 4.320 0.000 0.000 0.192 322 K C 1.991 178.636 176.600 0.075 0.000 1.029 322 K CA 0.697 57.013 56.287 0.048 0.000 1.029 322 K CB 0.455 32.973 32.500 0.030 0.000 0.814 322 K HN 0.325 nan 8.250 nan 0.000 0.503 323 V N -1.927 118.017 119.914 0.050 0.000 2.488 323 V HA -0.111 4.009 4.120 0.000 0.000 0.246 323 V C 1.517 177.701 176.094 0.150 0.000 1.046 323 V CA 1.253 63.592 62.300 0.064 0.000 1.053 323 V CB -0.271 31.552 31.823 0.000 0.000 0.679 323 V HN -0.007 nan 8.190 nan 0.000 0.458 324 D N 0.885 121.383 120.400 0.164 0.000 2.178 324 D HA -0.088 4.552 4.640 0.000 0.000 0.201 324 D C 2.172 178.562 176.300 0.150 0.000 0.980 324 D CA 1.223 55.330 54.000 0.179 0.000 0.842 324 D CB -0.130 40.820 40.800 0.250 0.000 0.948 324 D HN 0.331 nan 8.370 nan 0.000 0.472 325 L N 0.023 121.344 121.223 0.164 0.000 2.056 325 L HA -0.121 4.219 4.340 0.000 0.000 0.207 325 L C 2.300 179.248 176.870 0.130 0.000 1.078 325 L CA 1.002 55.917 54.840 0.125 0.000 0.749 325 L CB -1.252 40.881 42.059 0.123 0.000 0.901 325 L HN 0.340 nan 8.230 nan 0.000 0.433 326 W N 1.084 122.380 121.300 -0.006 0.000 2.355 326 W HA -0.201 4.459 4.660 0.001 0.000 0.309 326 W C 2.401 178.909 176.519 -0.018 0.000 1.206 326 W CA 1.691 59.020 57.345 -0.026 0.000 1.284 326 W CB -0.307 29.122 29.460 -0.052 0.000 1.145 326 W HN 0.125 nan 8.180 nan 0.000 0.502 327 S N 1.410 117.281 115.700 0.285 0.000 2.383 327 S HA -0.236 4.234 4.470 0.000 0.000 0.229 327 S C 1.730 176.340 174.600 0.016 0.000 1.030 327 S CA 1.537 59.848 58.200 0.184 0.000 1.002 327 S CB -0.811 62.503 63.200 0.190 0.000 0.829 327 S HN 0.238 nan 8.310 nan 0.000 0.467 328 L N 1.813 123.031 121.223 -0.008 0.000 2.083 328 L HA -0.008 4.332 4.340 0.000 0.000 0.209 328 L C 2.208 178.999 176.870 -0.130 0.000 1.083 328 L CA 1.872 56.677 54.840 -0.059 0.000 0.752 328 L CB -1.139 40.908 42.059 -0.020 0.000 0.899 328 L HN 0.331 nan 8.230 nan 0.000 0.433 329 G N -1.977 106.707 108.800 -0.194 0.000 2.430 329 G HA2 -0.084 3.876 3.960 0.000 0.000 0.216 329 G HA3 -0.084 3.876 3.960 0.000 0.000 0.216 329 G C 1.487 176.174 174.900 -0.355 0.000 1.146 329 G CA 0.714 45.646 45.100 -0.281 0.000 0.793 329 G HN 0.295 nan 8.290 nan 0.000 0.537 330 V N 1.106 120.785 119.914 -0.392 0.000 2.343 330 V HA -0.102 4.019 4.120 0.000 0.000 0.247 330 V C 2.788 178.762 176.094 -0.200 0.000 1.051 330 V CA 0.939 63.035 62.300 -0.339 0.000 1.036 330 V CB -0.393 31.307 31.823 -0.206 0.000 0.654 330 V HN 0.196 nan 8.190 nan 0.000 0.451 331 L N -0.380 120.721 121.223 -0.204 0.000 1.989 331 L HA -0.220 4.121 4.340 0.000 0.000 0.211 331 L C 2.682 179.202 176.870 -0.584 0.000 1.071 331 L CA 2.342 56.920 54.840 -0.437 0.000 0.749 331 L CB -1.585 40.172 42.059 -0.504 0.000 0.890 331 L HN 0.550 nan 8.230 nan 0.000 0.431 332 C N -1.145 117.970 119.300 -0.309 0.000 2.413 332 C HA -0.271 4.190 4.460 0.000 0.000 0.276 332 C C 2.893 177.873 174.990 -0.016 0.000 1.248 332 C CA 0.814 59.772 59.018 -0.099 0.000 1.742 332 C CB -0.896 26.815 27.740 -0.048 0.000 2.017 332 C HN 0.587 nan 8.230 nan 0.000 0.481 333 Y N 1.388 121.577 120.300 -0.185 0.000 2.114 333 Y HA -0.147 4.403 4.550 0.000 0.000 0.284 333 Y C 2.492 178.342 175.900 -0.082 0.000 1.143 333 Y CA 2.459 60.474 58.100 -0.141 0.000 1.135 333 Y CB -0.710 37.576 38.460 -0.291 0.000 0.980 333 Y HN 0.468 nan 8.280 nan 0.000 0.499 334 E N -0.614 119.660 120.200 0.124 0.000 2.085 334 E HA -0.213 4.137 4.350 0.000 0.000 0.194 334 E C 2.056 178.733 176.600 0.127 0.000 0.994 334 E CA 1.465 57.930 56.400 0.107 0.000 0.801 334 E CB -0.318 29.433 29.700 0.085 0.000 0.743 334 E HN 0.426 nan 8.360 nan 0.000 0.453 335 F N 0.749 120.688 119.950 -0.019 0.000 2.091 335 F HA -0.195 4.332 4.527 0.001 0.000 0.299 335 F C 2.252 177.995 175.800 -0.095 0.000 1.103 335 F CA 1.025 58.969 58.000 -0.094 0.000 1.228 335 F CB -0.900 38.214 39.000 0.189 0.000 0.984 335 F HN 0.103 nan 8.300 nan 0.000 0.477 336 L N -1.426 119.904 121.223 0.179 0.000 2.179 336 L HA -0.088 4.252 4.340 0.000 0.000 0.208 336 L C 2.096 179.035 176.870 0.115 0.000 1.096 336 L CA 0.418 55.338 54.840 0.133 0.000 0.779 336 L CB -0.423 41.691 42.059 0.091 0.000 0.922 336 L HN -0.098 nan 8.230 nan 0.000 0.443 337 V N -1.130 118.773 119.914 -0.020 0.000 3.085 337 V HA 0.267 4.387 4.120 0.000 0.000 0.245 337 V C 1.579 177.704 176.094 0.050 0.000 1.114 337 V CA 0.993 63.302 62.300 0.016 0.000 1.108 337 V CB 0.210 31.806 31.823 -0.379 0.000 0.798 337 V HN 0.576 nan 8.190 nan 0.000 0.471 338 G N 0.130 108.930 108.800 -0.001 0.000 2.141 338 G HA2 -0.254 3.706 3.960 0.000 0.000 0.231 338 G HA3 -0.254 3.706 3.960 0.000 0.000 0.231 338 G C -0.096 174.820 174.900 0.027 0.000 0.984 338 G CA 0.396 45.484 45.100 -0.021 0.000 0.660 338 G HN 0.390 nan 8.290 nan 0.000 0.525 339 M N 0.656 120.299 119.600 0.071 0.000 2.421 339 M HA 0.431 4.911 4.480 0.000 0.000 0.287 339 M C -2.649 173.730 176.300 0.132 0.000 1.183 339 M CA -1.960 53.396 55.300 0.093 0.000 0.916 339 M CB 3.173 35.831 32.600 0.096 0.000 1.701 339 M HN -0.049 nan 8.290 nan 0.000 0.470 340 P HA 0.242 nan 4.420 nan 0.000 0.277 340 P C -2.525 174.578 177.300 -0.328 0.000 1.240 340 P CA -1.078 61.932 63.100 -0.150 0.000 0.798 340 P CB 0.158 31.673 31.700 -0.308 0.000 0.979 341 P HA -0.007 nan 4.420 nan 0.000 0.229 341 P C 0.333 177.009 177.300 -1.040 0.000 1.160 341 P CA 1.246 63.476 63.100 -1.451 0.000 0.777 341 P CB -0.097 30.175 31.700 -2.380 0.000 0.814 342 F N -0.574 119.195 119.950 -0.303 0.000 2.668 342 F HA 0.322 4.850 4.527 0.001 0.000 0.301 342 F C 0.860 176.591 175.800 -0.115 0.000 1.106 342 F CA -1.063 56.839 58.000 -0.163 0.000 1.289 342 F CB -0.573 38.355 39.000 -0.120 0.000 1.006 342 F HN -0.187 nan 8.300 nan 0.000 0.535 343 E N 2.380 122.569 120.200 -0.018 0.000 2.480 343 E HA 0.392 4.742 4.350 0.000 0.000 0.258 343 E C -0.252 176.369 176.600 0.035 0.000 0.984 343 E CA 0.197 56.599 56.400 0.004 0.000 0.930 343 E CB 0.408 30.103 29.700 -0.007 0.000 0.936 343 E HN 0.359 nan 8.360 nan 0.000 0.466 344 A N 3.835 126.684 122.820 0.048 0.000 2.593 344 A HA 0.391 4.711 4.320 0.000 0.000 0.290 344 A C -0.178 177.459 177.584 0.088 0.000 1.126 344 A CA -0.318 51.763 52.037 0.074 0.000 0.695 344 A CB 0.950 19.994 19.000 0.073 0.000 1.290 344 A HN 0.888 nan 8.150 nan 0.000 0.414 345 H N 0.378 119.472 119.070 0.041 0.000 2.333 345 H HA 0.043 4.599 4.556 0.001 0.000 0.302 345 H C 1.315 176.679 175.328 0.060 0.000 1.075 345 H CA 2.554 58.630 56.048 0.046 0.000 1.348 345 H CB 0.186 29.971 29.762 0.037 0.000 1.393 345 H HN 0.765 nan 8.280 nan 0.000 0.509 346 T N -2.924 111.718 114.554 0.147 0.000 2.928 346 T HA 0.016 4.366 4.350 0.000 0.000 0.284 346 T C 0.973 175.741 174.700 0.113 0.000 1.008 346 T CA -0.493 61.677 62.100 0.117 0.000 1.057 346 T CB 1.048 70.003 68.868 0.145 0.000 1.018 346 T HN 0.373 nan 8.240 nan 0.000 0.493 347 Y N 2.028 122.329 120.300 0.002 0.000 2.165 347 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 347 Y C 2.504 178.427 175.900 0.038 0.000 1.155 347 Y CA 1.808 59.915 58.100 0.012 0.000 1.164 347 Y CB -0.312 38.141 38.460 -0.011 0.000 0.978 347 Y HN 0.710 nan 8.280 nan 0.000 0.513 348 Q N 0.350 120.238 119.800 0.146 0.000 2.119 348 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 348 Q C 2.061 178.089 176.000 0.046 0.000 0.972 348 Q CA 1.894 57.728 55.803 0.052 0.000 0.847 348 Q CB -0.192 28.583 28.738 0.061 0.000 0.903 348 Q HN 0.581 nan 8.270 nan 0.000 0.433 349 E N -0.328 119.906 120.200 0.057 0.000 2.077 349 E HA -0.139 4.212 4.350 0.000 0.000 0.193 349 E C 1.802 178.429 176.600 0.044 0.000 0.989 349 E CA 1.557 57.992 56.400 0.059 0.000 0.800 349 E CB 0.022 29.765 29.700 0.071 0.000 0.746 349 E HN 0.327 nan 8.360 nan 0.000 0.452 350 T N 0.192 114.750 114.554 0.007 0.000 2.777 350 T HA -0.182 4.168 4.350 0.000 0.000 0.266 350 T C 1.578 176.234 174.700 -0.074 0.000 1.040 350 T CA 1.133 63.219 62.100 -0.023 0.000 1.141 350 T CB -0.442 68.388 68.868 -0.063 0.000 0.868 350 T HN 0.299 nan 8.240 nan 0.000 0.444 351 Y N 1.963 122.097 120.300 -0.276 0.000 2.128 351 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 351 Y C 2.743 178.536 175.900 -0.179 0.000 1.154 351 Y CA 1.631 59.560 58.100 -0.286 0.000 1.149 351 Y CB -0.100 38.156 38.460 -0.340 0.000 0.976 351 Y HN -0.048 nan 8.280 nan 0.000 0.505 352 R N 0.184 120.773 120.500 0.148 0.000 2.081 352 R HA -0.130 4.210 4.340 0.000 0.000 0.235 352 R C 2.385 178.671 176.300 -0.024 0.000 1.131 352 R CA 1.718 57.871 56.100 0.089 0.000 0.960 352 R CB -0.162 30.202 30.300 0.107 0.000 0.856 352 R HN 0.320 nan 8.270 nan 0.000 0.436 353 R N -0.283 120.213 120.500 -0.008 0.000 2.092 353 R HA -0.035 4.305 4.340 0.000 0.000 0.231 353 R C 2.222 178.460 176.300 -0.103 0.000 1.119 353 R CA 1.529 57.656 56.100 0.046 0.000 0.970 353 R CB -0.255 30.149 30.300 0.174 0.000 0.864 353 R HN 0.268 nan 8.270 nan 0.000 0.440 354 I N 0.198 120.540 120.570 -0.379 0.000 2.163 354 I HA -0.271 3.900 4.170 0.000 0.000 0.240 354 I C 2.073 177.928 176.117 -0.436 0.000 1.081 354 I CA 1.306 62.174 61.300 -0.720 0.000 1.353 354 I CB -0.263 37.322 38.000 -0.691 0.000 1.054 354 I HN 0.093 nan 8.210 nan 0.000 0.407 355 S N 0.542 116.004 115.700 -0.396 0.000 2.374 355 S HA -0.214 4.256 4.470 0.000 0.000 0.227 355 S C 1.985 176.547 174.600 -0.063 0.000 1.037 355 S CA 1.457 59.508 58.200 -0.248 0.000 1.024 355 S CB -0.372 62.641 63.200 -0.312 0.000 0.861 355 S HN 0.392 nan 8.310 nan 0.000 0.456 356 R N 0.474 120.936 120.500 -0.064 0.000 2.276 356 R HA 0.188 4.528 4.340 0.000 0.000 0.196 356 R C 0.028 176.377 176.300 0.083 0.000 0.961 356 R CA 0.174 56.267 56.100 -0.011 0.000 1.024 356 R CB 0.051 30.346 30.300 -0.008 0.000 0.940 356 R HN 0.150 nan 8.270 nan 0.000 0.480 357 V N 1.905 121.913 119.914 0.157 0.000 6.125 357 V HA -0.234 3.886 4.120 0.000 0.000 0.281 357 V C -0.288 176.065 176.094 0.433 0.000 0.591 357 V CA 1.295 63.848 62.300 0.422 0.000 0.617 357 V CB -1.707 30.389 31.823 0.455 0.000 0.336 357 V HN 0.467 nan 8.190 nan 0.000 0.650 358 E N 2.124 122.592 120.200 0.447 0.000 2.173 358 E HA 0.624 4.975 4.350 0.000 0.000 0.249 358 E C -0.368 176.353 176.600 0.201 0.000 0.923 358 E CA -0.733 55.781 56.400 0.190 0.000 0.754 358 E CB 0.680 30.448 29.700 0.113 0.000 1.177 358 E HN 0.673 nan 8.360 nan 0.000 0.430 359 F N 0.382 120.243 119.950 -0.148 0.000 2.599 359 F HA 0.718 5.246 4.527 0.001 0.000 0.311 359 F C -0.789 174.754 175.800 -0.429 0.000 1.076 359 F CA -0.933 56.808 58.000 -0.431 0.000 0.937 359 F CB 1.409 39.885 39.000 -0.873 0.000 1.282 359 F HN 0.019 nan 8.300 nan 0.000 0.460 360 T N -0.990 113.373 114.554 -0.319 0.000 2.906 360 T HA 0.703 5.053 4.350 0.000 0.000 0.295 360 T C -1.267 173.300 174.700 -0.222 0.000 1.075 360 T CA -0.742 61.159 62.100 -0.331 0.000 1.005 360 T CB 1.667 70.434 68.868 -0.169 0.000 1.136 360 T HN 0.527 nan 8.240 nan 0.000 0.498 361 F N 2.202 122.173 119.950 0.035 0.000 2.421 361 F HA 0.528 5.055 4.527 0.000 0.000 0.337 361 F C -1.570 174.121 175.800 -0.182 0.000 1.105 361 F CA -2.019 55.957 58.000 -0.040 0.000 1.049 361 F CB 0.966 39.912 39.000 -0.091 0.000 1.139 361 F HN 0.430 nan 8.300 nan 0.000 0.479 362 P HA 0.032 nan 4.420 nan 0.000 0.270 362 P C 0.018 177.083 177.300 -0.392 0.000 1.223 362 P CA -0.222 62.668 63.100 -0.351 0.000 0.785 362 P CB 0.753 32.032 31.700 -0.701 0.000 0.923 363 D N 0.771 121.027 120.400 -0.239 0.000 2.221 363 D HA -0.237 4.403 4.640 0.000 0.000 0.204 363 D C 1.494 177.732 176.300 -0.103 0.000 0.982 363 D CA 1.308 55.238 54.000 -0.118 0.000 0.857 363 D CB -1.241 39.549 40.800 -0.016 0.000 0.934 363 D HN 0.529 nan 8.370 nan 0.000 0.475 364 F N 0.319 120.259 119.950 -0.017 0.000 2.502 364 F HA 0.173 4.700 4.527 0.000 0.000 0.298 364 F C 0.556 176.323 175.800 -0.054 0.000 1.111 364 F CA -0.415 57.568 58.000 -0.028 0.000 1.445 364 F CB -0.702 38.286 39.000 -0.020 0.000 1.081 364 F HN -0.262 nan 8.300 nan 0.000 0.558 365 V N 3.127 122.892 119.914 -0.248 0.000 2.479 365 V HA 0.104 4.225 4.120 0.000 0.000 0.281 365 V C 0.858 176.809 176.094 -0.239 0.000 1.031 365 V CA -0.272 61.894 62.300 -0.224 0.000 1.038 365 V CB 0.210 31.794 31.823 -0.398 0.000 0.981 365 V HN 0.477 nan 8.190 nan 0.000 0.478 366 T N 1.195 115.650 114.554 -0.165 0.000 2.868 366 T HA 0.151 4.501 4.350 0.000 0.000 0.292 366 T C 1.105 175.652 174.700 -0.256 0.000 1.028 366 T CA -0.334 61.689 62.100 -0.128 0.000 1.059 366 T CB 1.204 70.090 68.868 0.030 0.000 0.991 366 T HN 0.720 nan 8.240 nan 0.000 0.531 367 E N 1.565 121.668 120.200 -0.162 0.000 2.097 367 E HA -0.169 4.181 4.350 0.000 0.000 0.196 367 E C 2.166 178.657 176.600 -0.182 0.000 1.000 367 E CA 1.854 58.155 56.400 -0.165 0.000 0.804 367 E CB -0.899 28.757 29.700 -0.072 0.000 0.740 367 E HN 0.945 nan 8.360 nan 0.000 0.454 368 G N 0.529 109.256 108.800 -0.122 0.000 2.422 368 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 368 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 368 G C 1.667 176.240 174.900 -0.545 0.000 1.146 368 G CA 1.137 46.191 45.100 -0.075 0.000 0.769 368 G HN 0.414 nan 8.290 nan 0.000 0.547 369 A N 0.734 122.909 122.820 -1.074 0.000 1.897 369 A HA 0.096 4.416 4.320 0.000 0.000 0.215 369 A C 2.417 179.544 177.584 -0.761 0.000 1.181 369 A CA 1.341 52.576 52.037 -1.336 0.000 0.620 369 A CB -0.327 17.950 19.000 -1.205 0.000 0.821 369 A HN 0.327 nan 8.150 nan 0.000 0.443 370 R N -0.478 119.578 120.500 -0.740 0.000 2.105 370 R HA -0.178 4.162 4.340 0.000 0.000 0.239 370 R C 1.926 178.074 176.300 -0.254 0.000 1.135 370 R CA 1.712 57.311 56.100 -0.835 0.000 0.967 370 R CB -0.414 29.342 30.300 -0.907 0.000 0.861 370 R HN 0.716 nan 8.270 nan 0.000 0.442 371 D N 0.459 120.748 120.400 -0.185 0.000 2.097 371 D HA -0.134 4.506 4.640 0.000 0.000 0.197 371 D C 1.894 178.187 176.300 -0.011 0.000 0.984 371 D CA 0.670 54.666 54.000 -0.006 0.000 0.826 371 D CB 0.069 40.920 40.800 0.084 0.000 0.973 371 D HN 0.022 nan 8.370 nan 0.000 0.460 372 L N 0.554 121.659 121.223 -0.196 0.000 1.989 372 L HA -0.182 4.158 4.340 0.000 0.000 0.211 372 L C 2.287 179.031 176.870 -0.209 0.000 1.071 372 L CA 1.546 56.131 54.840 -0.425 0.000 0.749 372 L CB -0.550 41.121 42.059 -0.647 0.000 0.890 372 L HN 0.268 nan 8.230 nan 0.000 0.431 373 I N -0.583 119.892 120.570 -0.158 0.000 2.179 373 I HA -0.287 3.883 4.170 0.000 0.000 0.242 373 I C 2.541 178.660 176.117 0.002 0.000 1.088 373 I CA 1.310 62.566 61.300 -0.073 0.000 1.357 373 I CB -0.330 37.715 38.000 0.075 0.000 1.051 373 I HN 0.188 nan 8.210 nan 0.000 0.409 374 S N 0.313 116.124 115.700 0.184 0.000 2.419 374 S HA -0.135 4.335 4.470 0.000 0.000 0.235 374 S C 1.930 176.611 174.600 0.134 0.000 1.019 374 S CA 1.173 59.525 58.200 0.254 0.000 0.982 374 S CB -0.281 63.084 63.200 0.274 0.000 0.789 374 S HN 0.393 nan 8.310 nan 0.000 0.490 375 R N -0.229 120.313 120.500 0.069 0.000 2.297 375 R HA 0.201 4.541 4.340 0.000 0.000 0.197 375 R C 1.067 177.389 176.300 0.037 0.000 0.943 375 R CA 0.197 56.336 56.100 0.064 0.000 1.038 375 R CB 0.030 30.372 30.300 0.071 0.000 0.957 375 R HN 0.236 nan 8.270 nan 0.000 0.484 376 L N -0.150 121.061 121.223 -0.019 0.000 2.286 376 L HA 0.142 4.482 4.340 0.000 0.000 0.203 376 L C 0.813 177.622 176.870 -0.101 0.000 1.068 376 L CA 1.173 55.978 54.840 -0.059 0.000 0.811 376 L CB -0.027 41.953 42.059 -0.133 0.000 0.989 376 L HN 0.052 nan 8.230 nan 0.000 0.467 377 L N 1.494 122.588 121.223 -0.215 0.000 2.466 377 L HA 0.173 4.513 4.340 0.000 0.000 0.248 377 L C -0.120 176.819 176.870 0.116 0.000 1.240 377 L CA 0.078 54.673 54.840 -0.408 0.000 1.180 377 L CB -0.530 41.014 42.059 -0.859 0.000 1.413 377 L HN 0.044 nan 8.230 nan 0.000 0.406 378 K N 0.105 120.683 120.400 0.297 0.000 2.292 378 K HA 0.207 4.527 4.320 0.000 0.000 0.257 378 K C 0.671 177.503 176.600 0.386 0.000 0.940 378 K CA -0.803 55.682 56.287 0.331 0.000 0.811 378 K CB 2.309 34.932 32.500 0.205 0.000 1.120 378 K HN 0.209 nan 8.250 nan 0.000 0.428 379 H N 2.664 121.872 119.070 0.230 0.000 2.289 379 H HA -0.163 4.393 4.556 0.001 0.000 0.296 379 H C 0.011 175.355 175.328 0.026 0.000 1.091 379 H CA 1.673 57.765 56.048 0.073 0.000 1.274 379 H CB 0.430 30.204 29.762 0.020 0.000 1.364 379 H HN 0.643 nan 8.280 nan 0.000 0.490 380 N N 0.287 119.097 118.700 0.183 0.000 2.406 380 N HA 0.084 4.824 4.740 0.000 0.000 0.274 380 N C 1.063 176.607 175.510 0.057 0.000 1.249 380 N CA 0.141 53.252 53.050 0.102 0.000 0.951 380 N CB 0.499 39.048 38.487 0.103 0.000 1.241 380 N HN 0.341 nan 8.380 nan 0.000 0.485 381 A N 2.636 125.453 122.820 -0.004 0.000 1.917 381 A HA -0.227 4.093 4.320 0.000 0.000 0.219 381 A C 2.208 179.811 177.584 0.032 0.000 1.182 381 A CA 2.067 54.105 52.037 0.003 0.000 0.633 381 A CB -0.774 18.195 19.000 -0.052 0.000 0.819 381 A HN 0.766 nan 8.150 nan 0.000 0.448 382 S N -0.926 114.788 115.700 0.024 0.000 2.481 382 S HA -0.106 4.364 4.470 0.000 0.000 0.231 382 S C 1.550 176.177 174.600 0.044 0.000 0.996 382 S CA 1.096 59.313 58.200 0.028 0.000 0.942 382 S CB -0.301 62.910 63.200 0.018 0.000 0.768 382 S HN 0.703 nan 8.310 nan 0.000 0.520 383 Q N 0.337 120.170 119.800 0.055 0.000 2.360 383 Q HA 0.235 4.575 4.340 0.000 0.000 0.202 383 Q C 0.239 176.285 176.000 0.077 0.000 0.915 383 Q CA -0.183 55.658 55.803 0.064 0.000 0.943 383 Q CB 0.236 29.014 28.738 0.067 0.000 1.064 383 Q HN 0.522 nan 8.270 nan 0.000 0.511 384 R N 0.779 121.330 120.500 0.085 0.000 2.734 384 R HA 0.054 4.394 4.340 0.000 0.000 0.266 384 R C -0.229 176.118 176.300 0.078 0.000 1.044 384 R CA -0.319 55.837 56.100 0.093 0.000 1.128 384 R CB 0.302 30.669 30.300 0.111 0.000 1.010 384 R HN 0.032 nan 8.270 nan 0.000 0.461 385 L N 2.124 123.390 121.223 0.072 0.000 2.490 385 L HA -0.008 4.332 4.340 0.000 0.000 0.274 385 L C 0.602 177.515 176.870 0.073 0.000 1.201 385 L CA 0.836 55.719 54.840 0.071 0.000 0.869 385 L CB 0.794 42.891 42.059 0.063 0.000 1.123 385 L HN 0.761 nan 8.230 nan 0.000 0.484 386 T N 1.650 116.250 114.554 0.076 0.000 2.788 386 T HA 0.233 4.584 4.350 0.000 0.000 0.287 386 T C 1.542 176.287 174.700 0.075 0.000 1.007 386 T CA -0.575 61.573 62.100 0.079 0.000 1.005 386 T CB 0.456 69.369 68.868 0.075 0.000 1.012 386 T HN 0.541 nan 8.240 nan 0.000 0.530 387 L N 0.865 122.132 121.223 0.073 0.000 2.083 387 L HA -0.040 4.300 4.340 0.000 0.000 0.209 387 L C 3.168 180.073 176.870 0.059 0.000 1.083 387 L CA 1.600 56.471 54.840 0.051 0.000 0.752 387 L CB -1.032 41.037 42.059 0.018 0.000 0.899 387 L HN 0.932 nan 8.230 nan 0.000 0.433 388 A N -0.097 122.761 122.820 0.064 0.000 1.930 388 A HA -0.187 4.133 4.320 0.000 0.000 0.217 388 A C 2.160 179.791 177.584 0.077 0.000 1.175 388 A CA 1.435 53.512 52.037 0.065 0.000 0.627 388 A CB -0.327 18.709 19.000 0.060 0.000 0.815 388 A HN 0.419 nan 8.150 nan 0.000 0.443 389 E N -0.523 119.727 120.200 0.084 0.000 2.152 389 E HA -0.071 4.279 4.350 0.000 0.000 0.192 389 E C 1.876 178.560 176.600 0.140 0.000 0.983 389 E CA 0.946 57.409 56.400 0.104 0.000 0.818 389 E CB -0.120 29.640 29.700 0.100 0.000 0.758 389 E HN 0.376 nan 8.360 nan 0.000 0.467 390 V N 1.046 121.027 119.914 0.113 0.000 2.358 390 V HA -0.232 3.888 4.120 0.000 0.000 0.246 390 V C 2.134 178.315 176.094 0.145 0.000 1.047 390 V CA 1.430 63.798 62.300 0.114 0.000 1.035 390 V CB -0.287 31.577 31.823 0.068 0.000 0.658 390 V HN 0.285 nan 8.190 nan 0.000 0.452 391 L N -0.547 120.743 121.223 0.112 0.000 2.201 391 L HA -0.116 4.224 4.340 0.000 0.000 0.212 391 L C 2.281 179.215 176.870 0.107 0.000 1.105 391 L CA 1.214 56.115 54.840 0.101 0.000 0.775 391 L CB -0.297 41.809 42.059 0.077 0.000 0.913 391 L HN 0.308 nan 8.230 nan 0.000 0.440 392 E N -1.492 118.777 120.200 0.115 0.000 2.479 392 E HA -0.034 4.316 4.350 0.000 0.000 0.193 392 E C 0.346 177.018 176.600 0.120 0.000 1.049 392 E CA -0.135 56.322 56.400 0.096 0.000 0.870 392 E CB 0.053 29.797 29.700 0.074 0.000 0.944 392 E HN 0.332 nan 8.360 nan 0.000 0.492 393 H N -0.249 118.870 119.070 0.081 0.000 2.928 393 H HA 0.008 4.564 4.556 0.000 0.000 0.338 393 H C -1.702 173.695 175.328 0.115 0.000 1.047 393 H CA -1.135 54.976 56.048 0.105 0.000 1.435 393 H CB 1.186 31.031 29.762 0.138 0.000 1.428 393 H HN -0.071 nan 8.280 nan 0.000 0.590 394 P HA -0.174 nan 4.420 nan 0.000 0.215 394 P C 1.064 178.421 177.300 0.096 0.000 1.153 394 P CA 1.308 64.350 63.100 -0.095 0.000 0.853 394 P CB -0.101 31.499 31.700 -0.168 0.000 0.788 395 W N 0.045 121.398 121.300 0.088 0.000 2.388 395 W HA -0.117 4.543 4.660 -0.000 0.000 0.294 395 W C 1.772 178.383 176.519 0.153 0.000 1.212 395 W CA 1.050 58.498 57.345 0.172 0.000 1.271 395 W CB -0.476 29.139 29.460 0.258 0.000 1.126 395 W HN -0.240 nan 8.180 nan 0.000 0.535 396 I N 1.060 121.818 120.570 0.313 0.000 2.202 396 I HA -0.263 3.907 4.170 0.000 0.000 0.242 396 I C 2.235 178.318 176.117 -0.057 0.000 1.091 396 I CA 1.630 62.961 61.300 0.051 0.000 1.368 396 I CB -1.422 36.705 38.000 0.212 0.000 1.058 396 I HN 0.039 nan 8.210 nan 0.000 0.410 397 K N 0.670 121.077 120.400 0.013 0.000 2.097 397 K HA -0.092 4.228 4.320 0.000 0.000 0.206 397 K C 2.118 178.672 176.600 -0.076 0.000 1.049 397 K CA 1.411 57.684 56.287 -0.022 0.000 0.933 397 K CB -0.059 32.444 32.500 0.004 0.000 0.717 397 K HN 0.273 nan 8.250 nan 0.000 0.442 398 A N 1.562 124.318 122.820 -0.106 0.000 1.968 398 A HA -0.095 4.225 4.320 0.000 0.000 0.217 398 A C 1.635 179.089 177.584 -0.218 0.000 1.169 398 A CA 1.234 53.189 52.037 -0.137 0.000 0.638 398 A CB -0.093 18.842 19.000 -0.108 0.000 0.812 398 A HN 0.247 nan 8.150 nan 0.000 0.446 399 N N -0.764 117.718 118.700 -0.363 0.000 2.294 399 N HA 0.039 4.779 4.740 0.000 0.000 0.186 399 N C 0.364 175.688 175.510 -0.309 0.000 1.107 399 N CA 0.342 53.140 53.050 -0.420 0.000 0.884 399 N CB 0.337 38.363 38.487 -0.769 0.000 1.030 399 N HN 0.320 nan 8.380 nan 0.000 0.482 400 S N 0.893 116.446 115.700 -0.244 0.000 2.528 400 S HA 0.244 4.714 4.470 0.000 0.000 0.277 400 S C 0.572 175.106 174.600 -0.110 0.000 1.297 400 S CA -0.403 57.703 58.200 -0.155 0.000 1.052 400 S CB 0.657 63.801 63.200 -0.094 0.000 0.917 400 S HN 0.072 nan 8.310 nan 0.000 0.492 401 S N 0.000 115.641 115.700 -0.098 0.000 2.498 401 S HA 0.000 4.470 4.470 0.000 0.000 0.327 401 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 401 S CB 0.000 63.155 63.200 -0.074 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517