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 3prg_1_A DATA FIRST_RESID 200 DATA SEQUENCE AVHYLNPESA DLRALAKHLY DSYIKSFPLT KAKARAILTG KTTDKSPFVI DATA SEQUENCE YDMNSLMMGE DKIXXXXXXX XXXXSKEVAI RIFQGCQFRS VEAVQEITEY DATA SEQUENCE AKSIPGFVNL DLNDQVTLLK YGVHEIIYTM LASLMNKDGV LISEGQGFMT DATA SEQUENCE REFLKSLRKP FGDFMEPKFE FAVKFNALEL DDSDLAIFIA VIILSGDRPG DATA SEQUENCE LLNVKPIEDI QDNLLQALEL QLKLNHPESS QLFAKLLQKM TDLRQIVTEH DATA SEQUENCE VQLLQVIKKT ETDMSLHPLL QEIYKDLY 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 200 A HA 0.000 nan 4.320 nan 0.000 0.244 200 A C 0.000 177.373 177.584 -0.351 0.000 1.274 200 A CA 0.000 51.901 52.037 -0.227 0.000 0.836 200 A CB 0.000 18.926 19.000 -0.123 0.000 0.831 201 V N 3.318 122.989 119.914 -0.406 0.000 2.604 201 V HA 0.634 4.752 4.120 -0.004 0.000 0.305 201 V C -1.142 174.649 176.094 -0.504 0.000 1.043 201 V CA -0.647 61.405 62.300 -0.414 0.000 0.888 201 V CB 1.652 33.328 31.823 -0.246 0.000 0.995 201 V HN 0.506 nan 8.190 nan 0.000 0.429 202 H N 3.146 122.070 119.070 -0.242 0.000 2.679 202 H HA 0.631 5.185 4.556 -0.004 0.000 0.367 202 H C -1.471 173.635 175.328 -0.370 0.000 1.162 202 H CA -0.519 55.414 56.048 -0.191 0.000 1.181 202 H CB 2.021 31.720 29.762 -0.105 0.000 1.693 202 H HN 0.535 nan 8.280 nan 0.000 0.538 203 Y N 0.212 120.592 120.300 0.132 0.000 2.562 203 Y HA 0.233 4.781 4.550 -0.003 0.000 0.343 203 Y C -0.152 175.772 175.900 0.040 0.000 1.025 203 Y CA -1.027 57.111 58.100 0.062 0.000 1.082 203 Y CB 1.660 40.144 38.460 0.040 0.000 1.264 203 Y HN 0.327 nan 8.280 nan 0.000 0.478 204 L N 5.137 126.477 121.223 0.194 0.000 2.358 204 L HA 0.321 4.659 4.340 -0.004 0.000 0.274 204 L C -0.446 176.476 176.870 0.086 0.000 1.136 204 L CA -0.245 54.654 54.840 0.098 0.000 0.970 204 L CB -1.230 40.869 42.059 0.066 0.000 1.314 204 L HN 0.631 nan 8.230 nan 0.000 0.427 205 N N 4.608 123.352 118.700 0.073 0.000 2.518 205 N HA 0.517 5.255 4.740 -0.004 0.000 0.284 205 N C -2.363 173.161 175.510 0.024 0.000 1.230 205 N CA -1.591 51.487 53.050 0.045 0.000 0.941 205 N CB 0.467 38.983 38.487 0.048 0.000 1.219 205 N HN 0.157 nan 8.380 nan 0.000 0.560 206 P HA -0.175 nan 4.420 nan 0.000 0.220 206 P C 0.878 178.182 177.300 0.006 0.000 1.148 206 P CA 1.534 64.639 63.100 0.009 0.000 0.803 206 P CB 0.260 31.964 31.700 0.006 0.000 0.782 207 E N 0.932 121.137 120.200 0.009 0.000 2.072 207 E HA -0.097 4.251 4.350 -0.004 0.000 0.190 207 E C 2.106 178.704 176.600 -0.004 0.000 0.982 207 E CA 1.556 57.959 56.400 0.005 0.000 0.803 207 E CB -0.964 28.742 29.700 0.009 0.000 0.755 207 E HN 0.297 nan 8.360 nan 0.000 0.453 208 S N 1.141 116.837 115.700 -0.007 0.000 2.481 208 S HA 0.115 4.583 4.470 -0.004 0.000 0.231 208 S C 2.174 176.759 174.600 -0.024 0.000 0.996 208 S CA 0.546 58.726 58.200 -0.033 0.000 0.942 208 S CB 0.050 63.225 63.200 -0.041 0.000 0.768 208 S HN 0.381 nan 8.310 nan 0.000 0.520 209 A N 2.337 125.152 122.820 -0.007 0.000 1.930 209 A HA -0.018 4.300 4.320 -0.004 0.000 0.215 209 A C 1.955 179.539 177.584 -0.000 0.000 1.176 209 A CA 1.289 53.324 52.037 -0.003 0.000 0.632 209 A CB -0.541 18.462 19.000 0.004 0.000 0.819 209 A HN 0.500 nan 8.150 nan 0.000 0.445 210 D N 0.288 120.687 120.400 -0.000 0.000 2.144 210 D HA -0.080 4.558 4.640 -0.004 0.000 0.200 210 D C 1.933 178.237 176.300 0.008 0.000 0.978 210 D CA 0.892 54.893 54.000 0.003 0.000 0.833 210 D CB -0.283 40.517 40.800 0.001 0.000 0.961 210 D HN 0.428 nan 8.370 nan 0.000 0.470 211 L N 0.587 121.810 121.223 -0.001 0.000 2.131 211 L HA -0.128 4.210 4.340 -0.004 0.000 0.210 211 L C 2.535 179.408 176.870 0.005 0.000 1.092 211 L CA 0.904 55.744 54.840 -0.000 0.000 0.759 211 L CB -0.172 41.870 42.059 -0.027 0.000 0.903 211 L HN -0.087 nan 8.230 nan 0.000 0.435 212 R N -0.316 120.182 120.500 -0.003 0.000 2.153 212 R HA 0.052 4.389 4.340 -0.004 0.000 0.218 212 R C 2.203 178.519 176.300 0.026 0.000 1.072 212 R CA 1.103 57.203 56.100 0.001 0.000 0.990 212 R CB -0.314 29.979 30.300 -0.013 0.000 0.889 212 R HN 0.322 nan 8.270 nan 0.000 0.452 213 A N 1.055 123.893 122.820 0.031 0.000 1.898 213 A HA -0.028 4.290 4.320 -0.004 0.000 0.214 213 A C 2.211 179.847 177.584 0.087 0.000 1.183 213 A CA 0.510 52.577 52.037 0.049 0.000 0.622 213 A CB -0.476 18.541 19.000 0.027 0.000 0.824 213 A HN 0.189 nan 8.150 nan 0.000 0.444 214 L N -0.483 120.785 121.223 0.075 0.000 2.042 214 L HA -0.245 4.093 4.340 -0.004 0.000 0.210 214 L C 2.970 179.940 176.870 0.166 0.000 1.076 214 L CA 1.431 56.340 54.840 0.115 0.000 0.749 214 L CB -0.448 41.660 42.059 0.081 0.000 0.893 214 L HN 0.463 nan 8.230 nan 0.000 0.432 215 A N 0.212 123.102 122.820 0.117 0.000 1.865 215 A HA -0.274 4.043 4.320 -0.004 0.000 0.217 215 A C 2.197 179.877 177.584 0.160 0.000 1.191 215 A CA 2.103 54.209 52.037 0.116 0.000 0.623 215 A CB -0.450 18.582 19.000 0.053 0.000 0.826 215 A HN 0.436 nan 8.150 nan 0.000 0.444 216 K N -1.398 119.090 120.400 0.146 0.000 2.032 216 K HA -0.246 4.072 4.320 -0.004 0.000 0.209 216 K C 2.119 178.870 176.600 0.252 0.000 1.048 216 K CA 1.801 58.201 56.287 0.188 0.000 0.927 216 K CB -0.512 32.073 32.500 0.142 0.000 0.712 216 K HN 0.712 nan 8.250 nan 0.000 0.441 217 H N 1.387 120.535 119.070 0.130 0.000 2.265 217 H HA -0.102 4.452 4.556 -0.003 0.000 0.295 217 H C 1.866 177.282 175.328 0.147 0.000 1.084 217 H CA 1.924 58.040 56.048 0.113 0.000 1.261 217 H CB -0.365 29.439 29.762 0.071 0.000 1.360 217 H HN 0.051 nan 8.280 nan 0.000 0.487 218 L N -0.845 120.429 121.223 0.085 0.000 2.191 218 L HA -0.197 4.141 4.340 -0.004 0.000 0.212 218 L C 2.241 179.270 176.870 0.264 0.000 1.103 218 L CA 1.295 56.205 54.840 0.116 0.000 0.769 218 L CB -0.567 41.630 42.059 0.230 0.000 0.908 218 L HN 0.367 nan 8.230 nan 0.000 0.438 219 Y N 1.195 121.564 120.300 0.115 0.000 2.163 219 Y HA -0.241 4.307 4.550 -0.004 0.000 0.288 219 Y C 2.342 178.350 175.900 0.181 0.000 1.136 219 Y CA 1.550 59.718 58.100 0.113 0.000 1.147 219 Y CB -0.204 38.286 38.460 0.051 0.000 0.987 219 Y HN 0.192 nan 8.280 nan 0.000 0.509 220 D N -0.609 119.795 120.400 0.006 0.000 2.117 220 D HA -0.156 4.482 4.640 -0.004 0.000 0.197 220 D C 2.297 178.563 176.300 -0.057 0.000 0.987 220 D CA 1.705 55.662 54.000 -0.072 0.000 0.829 220 D CB -0.285 40.527 40.800 0.020 0.000 0.961 220 D HN 0.359 nan 8.370 nan 0.000 0.460 221 S N 0.209 115.887 115.700 -0.037 0.000 2.370 221 S HA -0.201 4.267 4.470 -0.004 0.000 0.226 221 S C 1.859 176.592 174.600 0.222 0.000 1.033 221 S CA 0.757 58.966 58.200 0.015 0.000 1.011 221 S CB -0.555 62.581 63.200 -0.108 0.000 0.852 221 S HN 0.355 nan 8.310 nan 0.000 0.457 222 Y N 2.557 122.985 120.300 0.213 0.000 2.070 222 Y HA -0.190 4.358 4.550 -0.004 0.000 0.280 222 Y C 2.071 178.004 175.900 0.054 0.000 1.148 222 Y CA 1.465 59.652 58.100 0.144 0.000 1.125 222 Y CB -0.436 38.040 38.460 0.026 0.000 0.975 222 Y HN 0.088 nan 8.280 nan 0.000 0.492 223 I N 0.992 121.569 120.570 0.011 0.000 2.248 223 I HA -0.312 3.856 4.170 -0.004 0.000 0.248 223 I C 2.332 178.377 176.117 -0.119 0.000 1.107 223 I CA 1.820 63.053 61.300 -0.111 0.000 1.373 223 I CB -1.256 36.620 38.000 -0.207 0.000 1.055 223 I HN 0.339 nan 8.210 nan 0.000 0.418 224 K N 0.175 120.510 120.400 -0.108 0.000 2.365 224 K HA 0.003 4.321 4.320 -0.004 0.000 0.197 224 K C 2.015 178.500 176.600 -0.192 0.000 1.042 224 K CA 0.658 56.875 56.287 -0.116 0.000 0.987 224 K CB 0.305 32.756 32.500 -0.081 0.000 0.779 224 K HN 0.119 nan 8.250 nan 0.000 0.484 225 S N -0.113 115.402 115.700 -0.309 0.000 2.456 225 S HA 0.153 4.621 4.470 -0.004 0.000 0.224 225 S C -0.141 173.932 174.600 -0.878 0.000 1.035 225 S CA 0.188 58.020 58.200 -0.612 0.000 0.940 225 S CB 0.129 62.854 63.200 -0.791 0.000 0.799 225 S HN 0.101 nan 8.310 nan 0.000 0.508 226 F N 1.902 121.668 119.950 -0.307 0.000 2.458 226 F HA 0.415 4.940 4.527 -0.003 0.000 0.336 226 F C -1.375 174.283 175.800 -0.237 0.000 1.114 226 F CA -2.394 55.417 58.000 -0.315 0.000 0.987 226 F CB 0.875 39.574 39.000 -0.503 0.000 1.130 226 F HN -0.130 nan 8.300 nan 0.000 0.458 227 P HA -0.133 nan 4.420 nan 0.000 0.213 227 P C 0.211 177.506 177.300 -0.009 0.000 1.170 227 P CA 1.184 64.271 63.100 -0.020 0.000 0.893 227 P CB 0.863 32.554 31.700 -0.014 0.000 0.784 228 L N 1.227 122.450 121.223 -0.000 0.000 2.257 228 L HA 0.219 4.556 4.340 -0.004 0.000 0.290 228 L C 0.699 177.558 176.870 -0.018 0.000 1.044 228 L CA -0.483 54.358 54.840 0.001 0.000 0.810 228 L CB 1.203 43.270 42.059 0.012 0.000 1.193 228 L HN 0.121 nan 8.230 nan 0.000 0.425 229 T N -0.417 114.144 114.554 0.011 0.000 2.881 229 T HA 0.176 4.524 4.350 -0.004 0.000 0.278 229 T C 0.938 175.689 174.700 0.085 0.000 0.982 229 T CA -0.739 61.395 62.100 0.058 0.000 0.989 229 T CB 1.690 70.638 68.868 0.133 0.000 1.058 229 T HN 0.563 nan 8.240 nan 0.000 0.529 230 K N 0.120 120.600 120.400 0.133 0.000 2.148 230 K HA -0.025 4.292 4.320 -0.004 0.000 0.204 230 K C 2.406 179.058 176.600 0.086 0.000 1.050 230 K CA 1.037 57.384 56.287 0.101 0.000 0.942 230 K CB -0.770 31.795 32.500 0.109 0.000 0.724 230 K HN 0.709 nan 8.250 nan 0.000 0.446 231 A N 1.802 124.683 122.820 0.101 0.000 1.883 231 A HA -0.218 4.099 4.320 -0.004 0.000 0.217 231 A C 1.890 179.512 177.584 0.062 0.000 1.186 231 A CA 1.870 53.955 52.037 0.080 0.000 0.624 231 A CB -0.386 18.672 19.000 0.097 0.000 0.822 231 A HN 0.325 nan 8.150 nan 0.000 0.444 232 K N -0.327 120.112 120.400 0.064 0.000 2.025 232 K HA -0.011 4.307 4.320 -0.004 0.000 0.207 232 K C 2.374 179.001 176.600 0.046 0.000 1.049 232 K CA 1.075 57.392 56.287 0.049 0.000 0.933 232 K CB -0.392 32.135 32.500 0.046 0.000 0.714 232 K HN 0.423 nan 8.250 nan 0.000 0.438 233 A N 2.047 124.898 122.820 0.053 0.000 1.873 233 A HA -0.198 4.120 4.320 -0.004 0.000 0.218 233 A C 2.118 179.734 177.584 0.053 0.000 1.193 233 A CA 1.476 53.547 52.037 0.057 0.000 0.629 233 A CB -0.378 18.659 19.000 0.062 0.000 0.826 233 A HN 0.124 nan 8.150 nan 0.000 0.447 234 R N -0.440 120.089 120.500 0.048 0.000 2.115 234 R HA -0.023 4.315 4.340 -0.004 0.000 0.230 234 R C 2.409 178.722 176.300 0.022 0.000 1.111 234 R CA 1.310 57.432 56.100 0.037 0.000 0.976 234 R CB -1.276 29.045 30.300 0.034 0.000 0.870 234 R HN 0.557 nan 8.270 nan 0.000 0.445 235 A N 1.453 124.287 122.820 0.023 0.000 1.865 235 A HA -0.140 4.178 4.320 -0.004 0.000 0.217 235 A C 2.314 179.900 177.584 0.004 0.000 1.191 235 A CA 1.364 53.409 52.037 0.014 0.000 0.623 235 A CB -0.579 18.433 19.000 0.020 0.000 0.826 235 A HN 0.201 nan 8.150 nan 0.000 0.444 236 I N -0.328 120.248 120.570 0.010 0.000 2.208 236 I HA -0.258 3.910 4.170 -0.004 0.000 0.245 236 I C 2.192 178.287 176.117 -0.037 0.000 1.097 236 I CA 1.159 62.458 61.300 -0.002 0.000 1.363 236 I CB -0.365 37.648 38.000 0.022 0.000 1.051 236 I HN 0.271 nan 8.210 nan 0.000 0.413 237 L N -0.030 121.177 121.223 -0.027 0.000 2.376 237 L HA -0.107 4.231 4.340 -0.004 0.000 0.219 237 L C 1.856 178.681 176.870 -0.075 0.000 1.133 237 L CA 1.049 55.847 54.840 -0.070 0.000 0.816 237 L CB -0.564 41.495 42.059 -0.001 0.000 0.933 237 L HN 0.253 nan 8.230 nan 0.000 0.449 238 T N -1.157 113.371 114.554 -0.043 0.000 3.069 238 T HA 0.195 4.543 4.350 -0.004 0.000 0.252 238 T C 1.327 176.002 174.700 -0.043 0.000 1.053 238 T CA 0.557 62.634 62.100 -0.038 0.000 0.964 238 T CB 0.578 69.435 68.868 -0.019 0.000 1.005 238 T HN 0.481 nan 8.240 nan 0.000 0.532 239 G N 2.303 111.073 108.800 -0.049 0.000 2.179 239 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.257 239 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.257 239 G C 0.708 175.593 174.900 -0.025 0.000 1.010 239 G CA 0.679 45.752 45.100 -0.044 0.000 0.736 239 G HN 0.490 nan 8.290 nan 0.000 0.513 240 K N 0.304 120.695 120.400 -0.016 0.000 2.393 240 K HA 0.141 4.458 4.320 -0.004 0.000 0.193 240 K C 1.523 178.122 176.600 -0.002 0.000 1.026 240 K CA 0.813 57.095 56.287 -0.008 0.000 1.064 240 K CB 0.072 32.569 32.500 -0.005 0.000 0.833 240 K HN 0.592 nan 8.250 nan 0.000 0.521 241 T N -1.706 112.848 114.554 -0.001 0.000 2.884 241 T HA 0.077 4.425 4.350 -0.004 0.000 0.298 241 T C 1.009 175.712 174.700 0.005 0.000 0.998 241 T CA -0.477 61.626 62.100 0.006 0.000 1.124 241 T CB 1.662 70.536 68.868 0.011 0.000 0.931 241 T HN -0.126 nan 8.240 nan 0.000 0.531 242 T N 1.863 116.422 114.554 0.008 0.000 2.814 242 T HA -0.060 4.288 4.350 -0.004 0.000 0.254 242 T C 1.674 176.381 174.700 0.012 0.000 1.037 242 T CA 1.162 63.266 62.100 0.008 0.000 1.143 242 T CB -0.337 68.536 68.868 0.008 0.000 0.866 242 T HN 0.906 nan 8.240 nan 0.000 0.431 243 D N 0.849 121.257 120.400 0.014 0.000 2.363 243 D HA -0.028 4.610 4.640 -0.004 0.000 0.220 243 D C 0.453 176.766 176.300 0.022 0.000 0.994 243 D CA 0.518 54.529 54.000 0.017 0.000 0.890 243 D CB 0.012 40.822 40.800 0.017 0.000 0.906 243 D HN 0.157 nan 8.370 nan 0.000 0.530 244 K N 0.498 120.911 120.400 0.021 0.000 2.323 244 K HA 0.453 4.771 4.320 -0.004 0.000 0.259 244 K C -0.602 176.011 176.600 0.021 0.000 0.947 244 K CA -0.568 55.735 56.287 0.027 0.000 0.819 244 K CB 1.996 34.513 32.500 0.027 0.000 1.109 244 K HN 0.098 nan 8.250 nan 0.000 0.429 245 S N 1.547 117.267 115.700 0.033 0.000 2.417 245 S HA 0.275 4.742 4.470 -0.004 0.000 0.189 245 S C -2.772 171.863 174.600 0.059 0.000 1.005 245 S CA -1.230 56.985 58.200 0.024 0.000 1.116 245 S CB 0.521 63.734 63.200 0.022 0.000 1.343 245 S HN 0.266 nan 8.310 nan 0.000 0.406 246 P HA 0.200 nan 4.420 nan 0.000 0.266 246 P C -0.631 176.768 177.300 0.166 0.000 1.195 246 P CA -0.136 63.045 63.100 0.136 0.000 0.768 246 P CB 0.151 31.942 31.700 0.152 0.000 0.838 247 F N 4.097 124.103 119.950 0.092 0.000 2.471 247 F HA 0.190 4.716 4.527 -0.002 0.000 0.365 247 F C -0.156 175.731 175.800 0.145 0.000 1.095 247 F CA -0.401 57.653 58.000 0.090 0.000 1.174 247 F CB 0.401 39.436 39.000 0.059 0.000 1.105 247 F HN -0.018 nan 8.300 nan 0.000 0.535 248 V N 8.689 128.412 119.914 -0.319 0.000 2.427 248 V HA 0.091 4.209 4.120 -0.004 0.000 0.268 248 V C 0.468 176.460 176.094 -0.169 0.000 1.046 248 V CA -0.252 62.025 62.300 -0.038 0.000 0.970 248 V CB 0.381 32.252 31.823 0.080 0.000 1.001 248 V HN 0.547 nan 8.190 nan 0.000 0.476 249 I N 7.106 127.678 120.570 0.003 0.000 2.291 249 I HA 0.224 4.392 4.170 -0.004 0.000 0.290 249 I C 0.393 176.360 176.117 -0.250 0.000 1.050 249 I CA -0.230 60.967 61.300 -0.172 0.000 1.245 249 I CB 0.355 38.312 38.000 -0.072 0.000 1.405 249 I HN 0.825 nan 8.210 nan 0.000 0.478 250 Y N 3.643 123.765 120.300 -0.297 0.000 2.527 250 Y HA 0.421 4.969 4.550 -0.002 0.000 0.247 250 Y C -0.153 175.580 175.900 -0.279 0.000 1.138 250 Y CA -0.838 57.136 58.100 -0.210 0.000 1.228 250 Y CB 0.150 38.563 38.460 -0.077 0.000 1.252 250 Y HN 0.503 nan 8.280 nan 0.000 0.531 251 D N -1.503 118.338 120.400 -0.931 0.000 2.738 251 D HA 0.066 4.704 4.640 -0.004 0.000 0.308 251 D C 0.282 176.207 176.300 -0.624 0.000 1.311 251 D CA -0.542 53.127 54.000 -0.550 0.000 0.799 251 D CB 0.731 41.394 40.800 -0.229 0.000 1.332 251 D HN 0.018 nan 8.370 nan 0.000 0.441 252 M N 0.936 120.462 119.600 -0.123 0.000 2.117 252 M HA -0.033 4.445 4.480 -0.004 0.000 0.262 252 M C 1.643 177.888 176.300 -0.092 0.000 1.065 252 M CA 1.984 57.281 55.300 -0.006 0.000 1.114 252 M CB -1.092 31.576 32.600 0.113 0.000 1.361 252 M HN 0.571 nan 8.290 nan 0.000 0.408 253 N N -0.626 118.005 118.700 -0.115 0.000 2.120 253 N HA -0.145 4.593 4.740 -0.004 0.000 0.188 253 N C 1.522 176.963 175.510 -0.115 0.000 1.024 253 N CA 2.078 55.076 53.050 -0.087 0.000 0.852 253 N CB -0.324 38.129 38.487 -0.057 0.000 1.003 253 N HN 0.487 nan 8.380 nan 0.000 0.424 254 S N -0.453 115.082 115.700 -0.276 0.000 2.453 254 S HA -0.064 4.404 4.470 -0.004 0.000 0.231 254 S C 1.888 176.470 174.600 -0.030 0.000 1.005 254 S CA 0.582 58.666 58.200 -0.192 0.000 0.949 254 S CB -0.497 62.270 63.200 -0.723 0.000 0.774 254 S HN 0.341 nan 8.310 nan 0.000 0.510 255 L N 1.468 122.575 121.223 -0.193 0.000 2.005 255 L HA 0.177 4.515 4.340 -0.004 0.000 0.207 255 L C 2.464 179.318 176.870 -0.026 0.000 1.072 255 L CA 1.838 56.615 54.840 -0.104 0.000 0.744 255 L CB -0.807 41.198 42.059 -0.090 0.000 0.895 255 L HN 0.282 nan 8.230 nan 0.000 0.433 256 M N -1.400 118.183 119.600 -0.029 0.000 2.086 256 M HA -0.213 4.265 4.480 -0.004 0.000 0.261 256 M C 2.233 178.500 176.300 -0.055 0.000 1.067 256 M CA 1.903 57.188 55.300 -0.025 0.000 1.116 256 M CB -0.399 32.193 32.600 -0.013 0.000 1.348 256 M HN 0.274 nan 8.290 nan 0.000 0.407 257 M N -0.295 119.277 119.600 -0.048 0.000 2.460 257 M HA -0.045 4.433 4.480 -0.004 0.000 0.263 257 M C 2.045 178.166 176.300 -0.298 0.000 1.071 257 M CA 1.118 56.363 55.300 -0.092 0.000 1.096 257 M CB -0.652 31.950 32.600 0.004 0.000 1.408 257 M HN 0.448 nan 8.290 nan 0.000 0.463 258 G N 0.237 108.850 108.800 -0.311 0.000 2.551 258 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.216 258 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.216 258 G C 1.203 175.896 174.900 -0.345 0.000 1.137 258 G CA 0.090 44.803 45.100 -0.645 0.000 0.798 258 G HN 0.497 nan 8.290 nan 0.000 0.536 259 E N 0.465 120.560 120.200 -0.175 0.000 2.478 259 E HA -0.033 4.315 4.350 -0.004 0.000 0.198 259 E C 1.241 177.771 176.600 -0.117 0.000 1.046 259 E CA 0.479 56.816 56.400 -0.105 0.000 0.870 259 E CB 0.098 29.768 29.700 -0.050 0.000 0.818 259 E HN 0.320 nan 8.360 nan 0.000 0.527 260 D N 0.798 121.099 120.400 -0.166 0.000 2.249 260 D HA -0.029 4.609 4.640 -0.004 0.000 0.205 260 D C 0.657 176.871 176.300 -0.144 0.000 0.962 260 D CA 0.887 54.806 54.000 -0.136 0.000 0.860 260 D CB 0.271 40.990 40.800 -0.135 0.000 0.955 260 D HN -0.015 nan 8.370 nan 0.000 0.505 261 K N 0.404 120.675 120.400 -0.213 0.000 2.681 261 K HA 0.298 4.616 4.320 -0.004 0.000 0.211 261 K C -0.187 176.339 176.600 -0.122 0.000 1.075 261 K CA -0.146 56.036 56.287 -0.174 0.000 1.141 261 K CB 0.639 32.988 32.500 -0.252 0.000 0.896 261 K HN 0.032 nan 8.250 nan 0.000 0.470 275 K N 3.430 123.831 120.400 0.001 0.000 3.173 275 K HA 0.215 4.533 4.320 -0.004 0.000 0.255 275 K C 0.214 176.805 176.600 -0.014 0.000 1.235 275 K CA -0.113 56.173 56.287 -0.000 0.000 1.250 275 K CB -0.139 32.368 32.500 0.011 0.000 1.382 275 K HN 0.785 nan 8.250 nan 0.000 0.421 276 E N -0.963 119.217 120.200 -0.034 0.000 2.373 276 E HA 0.040 4.388 4.350 -0.004 0.000 0.267 276 E C 0.910 177.469 176.600 -0.068 0.000 1.032 276 E CA -0.482 55.892 56.400 -0.043 0.000 0.889 276 E CB 0.963 30.632 29.700 -0.052 0.000 0.984 276 E HN -0.207 nan 8.360 nan 0.000 0.425 277 V N 3.426 123.318 119.914 -0.037 0.000 2.250 277 V HA -0.403 3.715 4.120 -0.004 0.000 0.250 277 V C 2.459 178.484 176.094 -0.115 0.000 1.060 277 V CA 2.765 65.050 62.300 -0.025 0.000 1.030 277 V CB -1.198 30.650 31.823 0.042 0.000 0.643 277 V HN 0.938 nan 8.190 nan 0.000 0.445 278 A N -0.562 122.142 122.820 -0.194 0.000 1.958 278 A HA -0.241 4.077 4.320 -0.004 0.000 0.221 278 A C 2.180 179.313 177.584 -0.753 0.000 1.178 278 A CA 2.429 54.228 52.037 -0.397 0.000 0.642 278 A CB -0.570 18.230 19.000 -0.333 0.000 0.816 278 A HN 0.572 nan 8.150 nan 0.000 0.453 279 I N -1.950 118.256 120.570 -0.607 0.000 2.400 279 I HA -0.123 4.045 4.170 -0.004 0.000 0.248 279 I C 2.667 178.677 176.117 -0.179 0.000 1.109 279 I CA 0.974 61.965 61.300 -0.515 0.000 1.425 279 I CB -0.344 37.475 38.000 -0.302 0.000 1.094 279 I HN 0.358 nan 8.210 nan 0.000 0.425 280 R N 1.556 121.992 120.500 -0.106 0.000 2.083 280 R HA -0.185 4.153 4.340 -0.004 0.000 0.237 280 R C 2.260 178.574 176.300 0.023 0.000 1.137 280 R CA 1.743 57.838 56.100 -0.009 0.000 0.951 280 R CB -0.229 30.076 30.300 0.010 0.000 0.851 280 R HN 0.308 nan 8.270 nan 0.000 0.434 281 I N 0.037 120.614 120.570 0.012 0.000 2.439 281 I HA -0.234 3.934 4.170 -0.004 0.000 0.251 281 I C 2.098 178.284 176.117 0.115 0.000 1.139 281 I CA 0.721 62.074 61.300 0.088 0.000 1.438 281 I CB -0.243 37.828 38.000 0.118 0.000 1.085 281 I HN 0.185 nan 8.210 nan 0.000 0.427 282 F N 1.869 121.724 119.950 -0.157 0.000 2.146 282 F HA -0.199 4.326 4.527 -0.004 0.000 0.298 282 F C 2.471 178.257 175.800 -0.024 0.000 1.096 282 F CA 1.610 59.526 58.000 -0.140 0.000 1.275 282 F CB -0.275 38.487 39.000 -0.397 0.000 1.008 282 F HN 0.039 nan 8.300 nan 0.000 0.480 283 Q N -0.386 119.324 119.800 -0.150 0.000 2.297 283 Q HA -0.000 4.338 4.340 -0.004 0.000 0.204 283 Q C 2.444 178.317 176.000 -0.212 0.000 0.962 283 Q CA 0.826 56.458 55.803 -0.285 0.000 0.879 283 Q CB -0.496 28.174 28.738 -0.113 0.000 0.947 283 Q HN 0.568 nan 8.270 nan 0.000 0.462 284 G N 0.496 109.298 108.800 0.004 0.000 2.402 284 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.216 284 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.216 284 G C 1.444 176.385 174.900 0.068 0.000 1.162 284 G CA 0.797 45.978 45.100 0.136 0.000 0.777 284 G HN 0.364 nan 8.290 nan 0.000 0.539 285 C N 1.234 120.533 119.300 -0.001 0.000 2.429 285 C HA -0.081 4.376 4.460 -0.004 0.000 0.277 285 C C 3.082 178.017 174.990 -0.092 0.000 1.262 285 C CA 1.259 60.276 59.018 -0.002 0.000 1.733 285 C CB -0.967 26.835 27.740 0.103 0.000 2.010 285 C HN 0.742 nan 8.230 nan 0.000 0.483 286 Q N -0.463 119.177 119.800 -0.267 0.000 2.226 286 Q HA -0.147 4.191 4.340 -0.004 0.000 0.204 286 Q C 1.746 177.597 176.000 -0.250 0.000 0.975 286 Q CA 1.615 57.248 55.803 -0.284 0.000 0.866 286 Q CB -0.552 27.944 28.738 -0.403 0.000 0.915 286 Q HN 0.532 nan 8.270 nan 0.000 0.440 287 F N 1.157 121.050 119.950 -0.095 0.000 2.163 287 F HA 0.024 4.549 4.527 -0.004 0.000 0.297 287 F C 2.542 178.278 175.800 -0.106 0.000 1.094 287 F CA 0.614 58.558 58.000 -0.094 0.000 1.290 287 F CB -0.325 38.658 39.000 -0.027 0.000 1.017 287 F HN 0.028 nan 8.300 nan 0.000 0.483 288 R N 0.615 121.180 120.500 0.108 0.000 2.120 288 R HA -0.089 4.249 4.340 -0.004 0.000 0.234 288 R C 2.150 178.426 176.300 -0.040 0.000 1.123 288 R CA 1.363 57.480 56.100 0.029 0.000 0.975 288 R CB -0.880 29.432 30.300 0.021 0.000 0.866 288 R HN 0.186 nan 8.270 nan 0.000 0.446 289 S N 0.241 115.894 115.700 -0.079 0.000 2.368 289 S HA -0.136 4.331 4.470 -0.004 0.000 0.225 289 S C 1.989 176.487 174.600 -0.171 0.000 1.030 289 S CA 1.472 59.581 58.200 -0.153 0.000 0.999 289 S CB -0.438 62.668 63.200 -0.157 0.000 0.844 289 S HN 0.409 nan 8.310 nan 0.000 0.459 290 V N 1.041 120.851 119.914 -0.174 0.000 2.427 290 V HA -0.104 4.014 4.120 -0.004 0.000 0.248 290 V C 2.079 178.106 176.094 -0.111 0.000 1.051 290 V CA 2.149 64.336 62.300 -0.189 0.000 1.048 290 V CB -0.765 30.866 31.823 -0.320 0.000 0.666 290 V HN 0.533 nan 8.190 nan 0.000 0.456 291 E N 0.955 121.112 120.200 -0.072 0.000 2.085 291 E HA -0.200 4.148 4.350 -0.004 0.000 0.194 291 E C 2.185 178.749 176.600 -0.059 0.000 0.994 291 E CA 1.627 57.997 56.400 -0.050 0.000 0.801 291 E CB -0.435 29.248 29.700 -0.028 0.000 0.743 291 E HN 0.735 nan 8.360 nan 0.000 0.453 292 A N 0.539 123.316 122.820 -0.071 0.000 1.933 292 A HA -0.133 4.185 4.320 -0.004 0.000 0.218 292 A C 2.405 179.949 177.584 -0.067 0.000 1.175 292 A CA 1.429 53.427 52.037 -0.064 0.000 0.628 292 A CB -0.652 18.282 19.000 -0.111 0.000 0.814 292 A HN 0.234 nan 8.150 nan 0.000 0.444 293 V N -0.144 119.708 119.914 -0.104 0.000 2.287 293 V HA -0.343 3.775 4.120 -0.004 0.000 0.248 293 V C 2.699 178.760 176.094 -0.055 0.000 1.053 293 V CA 2.375 64.620 62.300 -0.092 0.000 1.027 293 V CB -0.842 30.916 31.823 -0.109 0.000 0.646 293 V HN 0.734 nan 8.190 nan 0.000 0.447 294 Q N -0.382 119.383 119.800 -0.057 0.000 2.124 294 Q HA -0.249 4.088 4.340 -0.004 0.000 0.202 294 Q C 2.268 178.225 176.000 -0.071 0.000 0.977 294 Q CA 1.985 57.757 55.803 -0.052 0.000 0.850 294 Q CB -0.029 28.679 28.738 -0.050 0.000 0.901 294 Q HN 0.754 nan 8.270 nan 0.000 0.429 295 E N 0.027 120.175 120.200 -0.087 0.000 2.107 295 E HA -0.153 4.194 4.350 -0.004 0.000 0.191 295 E C 2.026 178.519 176.600 -0.179 0.000 0.982 295 E CA 0.994 57.289 56.400 -0.176 0.000 0.809 295 E CB -0.055 29.549 29.700 -0.160 0.000 0.756 295 E HN 0.424 nan 8.360 nan 0.000 0.459 296 I N 1.293 121.868 120.570 0.008 0.000 2.226 296 I HA -0.241 3.927 4.170 -0.004 0.000 0.245 296 I C 2.386 178.532 176.117 0.048 0.000 1.100 296 I CA 1.176 62.555 61.300 0.132 0.000 1.374 296 I CB -0.461 37.598 38.000 0.098 0.000 1.057 296 I HN 0.099 nan 8.210 nan 0.000 0.413 297 T N -0.100 114.445 114.554 -0.014 0.000 2.684 297 T HA -0.251 4.097 4.350 -0.004 0.000 0.267 297 T C 1.821 176.483 174.700 -0.063 0.000 1.036 297 T CA 1.571 63.651 62.100 -0.033 0.000 1.148 297 T CB -0.286 68.579 68.868 -0.005 0.000 0.863 297 T HN 0.393 nan 8.240 nan 0.000 0.436 298 E N -0.356 119.799 120.200 -0.075 0.000 2.085 298 E HA -0.181 4.167 4.350 -0.004 0.000 0.194 298 E C 2.016 178.547 176.600 -0.115 0.000 0.994 298 E CA 1.045 57.388 56.400 -0.095 0.000 0.801 298 E CB -0.182 29.441 29.700 -0.127 0.000 0.743 298 E HN 0.619 nan 8.360 nan 0.000 0.453 299 Y N 0.685 120.832 120.300 -0.255 0.000 2.181 299 Y HA -0.189 4.359 4.550 -0.003 0.000 0.288 299 Y C 2.005 177.807 175.900 -0.163 0.000 1.146 299 Y CA 1.578 59.549 58.100 -0.215 0.000 1.164 299 Y CB -0.615 37.736 38.460 -0.180 0.000 0.982 299 Y HN 0.088 nan 8.280 nan 0.000 0.515 300 A N 0.736 123.383 122.820 -0.288 0.000 1.892 300 A HA -0.274 4.044 4.320 -0.004 0.000 0.218 300 A C 2.198 179.383 177.584 -0.665 0.000 1.188 300 A CA 2.248 53.903 52.037 -0.637 0.000 0.631 300 A CB -0.721 17.801 19.000 -0.796 0.000 0.822 300 A HN 0.551 nan 8.150 nan 0.000 0.447 301 K N 0.358 120.572 120.400 -0.309 0.000 2.360 301 K HA -0.123 4.195 4.320 -0.004 0.000 0.201 301 K C 1.973 178.557 176.600 -0.026 0.000 1.046 301 K CA 1.435 57.725 56.287 0.005 0.000 0.940 301 K CB -0.196 32.334 32.500 0.051 0.000 0.748 301 K HN 0.699 nan 8.250 nan 0.000 0.465 302 S N 0.247 115.838 115.700 -0.182 0.000 2.558 302 S HA 0.096 4.564 4.470 -0.004 0.000 0.217 302 S C 0.711 175.270 174.600 -0.068 0.000 0.975 302 S CA -0.322 57.802 58.200 -0.126 0.000 0.912 302 S CB -0.213 62.844 63.200 -0.238 0.000 0.776 302 S HN 0.085 nan 8.310 nan 0.000 0.526 303 I N 3.228 123.696 120.570 -0.169 0.000 2.452 303 I HA 0.253 4.421 4.170 -0.004 0.000 0.287 303 I C -2.469 173.707 176.117 0.097 0.000 1.079 303 I CA -2.409 58.859 61.300 -0.053 0.000 1.387 303 I CB 0.573 38.502 38.000 -0.120 0.000 1.404 303 I HN -0.028 nan 8.210 nan 0.000 0.522 304 P HA 0.001 nan 4.420 nan 0.000 0.261 304 P C 0.847 178.196 177.300 0.083 0.000 1.183 304 P CA 0.868 64.008 63.100 0.065 0.000 0.761 304 P CB 0.605 32.304 31.700 -0.002 0.000 0.785 305 G N 3.049 111.894 108.800 0.076 0.000 2.358 305 G HA2 -0.395 3.563 3.960 -0.004 0.000 0.224 305 G HA3 -0.395 3.563 3.960 -0.004 0.000 0.224 305 G C 0.988 175.938 174.900 0.084 0.000 1.073 305 G CA 0.234 45.373 45.100 0.064 0.000 0.635 305 G HN 0.480 nan 8.290 nan 0.000 0.509 306 F N 1.912 121.860 119.950 -0.003 0.000 2.087 306 F HA -0.101 4.425 4.527 -0.003 0.000 0.299 306 F C 2.675 178.473 175.800 -0.004 0.000 1.100 306 F CA 2.876 60.873 58.000 -0.004 0.000 1.226 306 F CB -0.499 38.493 39.000 -0.014 0.000 0.983 306 F HN 0.155 nan 8.300 nan 0.000 0.479 307 V N 0.773 120.731 119.914 0.074 0.000 2.720 307 V HA -0.280 3.837 4.120 -0.004 0.000 0.256 307 V C 1.707 177.750 176.094 -0.086 0.000 1.082 307 V CA 2.002 64.291 62.300 -0.017 0.000 1.101 307 V CB -0.734 31.132 31.823 0.071 0.000 0.693 307 V HN 0.418 nan 8.190 nan 0.000 0.479 308 N N -0.341 118.317 118.700 -0.070 0.000 2.412 308 N HA 0.122 4.860 4.740 -0.004 0.000 0.184 308 N C 0.610 176.061 175.510 -0.098 0.000 1.101 308 N CA 0.187 53.198 53.050 -0.065 0.000 0.881 308 N CB 0.067 38.535 38.487 -0.033 0.000 0.969 308 N HN 0.382 nan 8.380 nan 0.000 0.459 309 L N 0.961 122.084 121.223 -0.167 0.000 2.473 309 L HA 0.051 4.389 4.340 -0.004 0.000 0.268 309 L C 1.044 177.816 176.870 -0.163 0.000 1.215 309 L CA -0.301 54.433 54.840 -0.176 0.000 0.823 309 L CB 0.355 42.252 42.059 -0.271 0.000 1.099 309 L HN 0.069 nan 8.230 nan 0.000 0.483 310 D N 1.419 121.749 120.400 -0.117 0.000 2.487 310 D HA -0.069 4.569 4.640 -0.004 0.000 0.243 310 D C 1.108 177.342 176.300 -0.111 0.000 1.154 310 D CA 0.166 54.112 54.000 -0.089 0.000 0.876 310 D CB 1.012 41.776 40.800 -0.059 0.000 1.161 310 D HN 0.503 nan 8.370 nan 0.000 0.478 311 L N 4.536 125.705 121.223 -0.090 0.000 2.089 311 L HA -0.310 4.028 4.340 -0.004 0.000 0.213 311 L C 2.026 178.860 176.870 -0.060 0.000 1.079 311 L CA 1.641 56.431 54.840 -0.084 0.000 0.758 311 L CB -0.324 41.708 42.059 -0.046 0.000 0.891 311 L HN 0.542 nan 8.230 nan 0.000 0.433 312 N N -0.156 118.520 118.700 -0.039 0.000 2.104 312 N HA -0.230 4.508 4.740 -0.004 0.000 0.190 312 N C 1.411 176.916 175.510 -0.009 0.000 1.024 312 N CA 1.900 54.943 53.050 -0.013 0.000 0.853 312 N CB -0.013 38.470 38.487 -0.006 0.000 1.008 312 N HN 0.323 nan 8.380 nan 0.000 0.424 313 D N -0.100 120.274 120.400 -0.042 0.000 2.183 313 D HA -0.091 4.547 4.640 -0.004 0.000 0.203 313 D C 1.764 178.036 176.300 -0.047 0.000 0.969 313 D CA 0.641 54.619 54.000 -0.036 0.000 0.842 313 D CB -0.260 40.503 40.800 -0.061 0.000 0.957 313 D HN 0.502 nan 8.370 nan 0.000 0.484 314 Q N 0.237 119.945 119.800 -0.155 0.000 2.124 314 Q HA -0.093 4.245 4.340 -0.004 0.000 0.202 314 Q C 2.288 178.358 176.000 0.116 0.000 0.977 314 Q CA 0.896 56.565 55.803 -0.223 0.000 0.850 314 Q CB 0.141 28.621 28.738 -0.429 0.000 0.901 314 Q HN 0.173 nan 8.270 nan 0.000 0.429 315 V N 0.185 120.144 119.914 0.074 0.000 2.379 315 V HA -0.205 3.913 4.120 -0.004 0.000 0.245 315 V C 2.156 178.339 176.094 0.148 0.000 1.044 315 V CA 2.017 64.384 62.300 0.111 0.000 1.036 315 V CB -0.779 31.085 31.823 0.068 0.000 0.664 315 V HN 0.393 nan 8.190 nan 0.000 0.453 316 T N 0.767 115.411 114.554 0.151 0.000 2.720 316 T HA -0.166 4.182 4.350 -0.004 0.000 0.268 316 T C 1.895 176.778 174.700 0.304 0.000 1.037 316 T CA 1.624 63.872 62.100 0.248 0.000 1.144 316 T CB -0.317 68.645 68.868 0.156 0.000 0.864 316 T HN 0.258 nan 8.240 nan 0.000 0.444 317 L N 0.323 121.678 121.223 0.220 0.000 1.955 317 L HA -0.114 4.224 4.340 -0.004 0.000 0.213 317 L C 2.549 179.565 176.870 0.244 0.000 1.072 317 L CA 1.014 55.998 54.840 0.240 0.000 0.755 317 L CB -0.688 41.556 42.059 0.309 0.000 0.888 317 L HN 0.220 nan 8.230 nan 0.000 0.432 318 L N 0.231 121.598 121.223 0.240 0.000 1.971 318 L HA -0.278 4.060 4.340 -0.004 0.000 0.215 318 L C 2.556 179.498 176.870 0.120 0.000 1.072 318 L CA 1.829 56.761 54.840 0.153 0.000 0.758 318 L CB -1.407 40.733 42.059 0.135 0.000 0.889 318 L HN 0.351 nan 8.230 nan 0.000 0.433 319 K N -1.083 119.383 120.400 0.110 0.000 2.107 319 K HA -0.264 4.054 4.320 -0.004 0.000 0.211 319 K C 2.123 178.676 176.600 -0.078 0.000 1.049 319 K CA 2.078 58.363 56.287 -0.002 0.000 0.927 319 K CB -0.203 32.279 32.500 -0.030 0.000 0.714 319 K HN 0.267 nan 8.250 nan 0.000 0.452 320 Y N -1.521 118.818 120.300 0.064 0.000 2.476 320 Y HA 0.153 4.701 4.550 -0.004 0.000 0.283 320 Y C 2.209 178.149 175.900 0.067 0.000 1.109 320 Y CA 0.822 58.961 58.100 0.064 0.000 1.246 320 Y CB 0.522 39.017 38.460 0.060 0.000 1.068 320 Y HN 0.176 nan 8.280 nan 0.000 0.552 321 G N -1.581 107.335 108.800 0.194 0.000 3.159 321 G HA2 0.002 3.960 3.960 -0.004 0.000 0.232 321 G HA3 0.002 3.960 3.960 -0.004 0.000 0.232 321 G C 1.477 176.409 174.900 0.054 0.000 1.116 321 G CA 0.289 45.456 45.100 0.112 0.000 0.767 321 G HN 0.215 nan 8.290 nan 0.000 0.547 322 V N 0.616 120.562 119.914 0.054 0.000 2.407 322 V HA -0.185 3.933 4.120 -0.004 0.000 0.248 322 V C 2.506 178.509 176.094 -0.151 0.000 1.055 322 V CA 2.262 64.540 62.300 -0.038 0.000 1.049 322 V CB -0.384 31.408 31.823 -0.051 0.000 0.662 322 V HN 0.504 nan 8.190 nan 0.000 0.455 323 H N 0.010 118.997 119.070 -0.137 0.000 2.395 323 H HA -0.058 4.495 4.556 -0.004 0.000 0.299 323 H C 2.317 177.480 175.328 -0.275 0.000 1.070 323 H CA 1.775 57.677 56.048 -0.244 0.000 1.356 323 H CB -0.005 29.712 29.762 -0.075 0.000 1.401 323 H HN 0.531 nan 8.280 nan 0.000 0.524 324 E N -0.091 120.101 120.200 -0.013 0.000 2.110 324 E HA -0.132 4.216 4.350 -0.004 0.000 0.193 324 E C 1.598 178.125 176.600 -0.121 0.000 0.988 324 E CA 0.784 57.156 56.400 -0.047 0.000 0.804 324 E CB 0.120 29.811 29.700 -0.015 0.000 0.745 324 E HN 0.383 nan 8.360 nan 0.000 0.458 325 I N 0.825 121.314 120.570 -0.136 0.000 2.353 325 I HA -0.182 3.986 4.170 -0.004 0.000 0.248 325 I C 2.282 178.266 176.117 -0.222 0.000 1.119 325 I CA 1.042 62.260 61.300 -0.136 0.000 1.417 325 I CB -0.750 37.194 38.000 -0.094 0.000 1.078 325 I HN 0.158 nan 8.210 nan 0.000 0.421 326 I N -0.060 120.285 120.570 -0.375 0.000 2.286 326 I HA -0.331 3.837 4.170 -0.004 0.000 0.248 326 I C 2.275 178.085 176.117 -0.511 0.000 1.115 326 I CA 1.614 62.603 61.300 -0.518 0.000 1.392 326 I CB -0.437 37.091 38.000 -0.788 0.000 1.065 326 I HN 0.138 nan 8.210 nan 0.000 0.418 327 Y N 0.305 120.481 120.300 -0.207 0.000 2.519 327 Y HA -0.038 4.510 4.550 -0.003 0.000 0.287 327 Y C 2.688 178.504 175.900 -0.140 0.000 1.128 327 Y CA 0.511 58.475 58.100 -0.227 0.000 1.282 327 Y CB -1.119 37.121 38.460 -0.367 0.000 1.027 327 Y HN 0.073 nan 8.280 nan 0.000 0.551 328 T N -0.416 114.116 114.554 -0.037 0.000 2.851 328 T HA -0.095 4.253 4.350 -0.004 0.000 0.262 328 T C 1.861 176.590 174.700 0.048 0.000 1.043 328 T CA 1.228 63.330 62.100 0.003 0.000 1.140 328 T CB -0.154 68.763 68.868 0.082 0.000 0.872 328 T HN 0.270 nan 8.240 nan 0.000 0.446 329 M N 0.354 119.936 119.600 -0.030 0.000 2.514 329 M HA 0.242 4.720 4.480 -0.004 0.000 0.258 329 M C 2.050 178.327 176.300 -0.038 0.000 1.119 329 M CA 0.523 55.787 55.300 -0.060 0.000 1.111 329 M CB -0.136 32.339 32.600 -0.208 0.000 1.390 329 M HN 0.156 nan 8.290 nan 0.000 0.475 330 L N 0.303 121.509 121.223 -0.028 0.000 2.156 330 L HA -0.080 4.258 4.340 -0.004 0.000 0.208 330 L C 2.547 179.416 176.870 -0.001 0.000 1.095 330 L CA 0.934 55.760 54.840 -0.024 0.000 0.770 330 L CB -0.309 41.750 42.059 -0.001 0.000 0.914 330 L HN 0.267 nan 8.230 nan 0.000 0.439 331 A N -0.771 122.086 122.820 0.061 0.000 1.978 331 A HA -0.191 4.127 4.320 -0.004 0.000 0.220 331 A C 2.322 179.957 177.584 0.084 0.000 1.170 331 A CA 1.917 54.004 52.037 0.083 0.000 0.636 331 A CB -0.476 18.618 19.000 0.156 0.000 0.810 331 A HN 0.509 nan 8.150 nan 0.000 0.448 332 S N -0.266 115.484 115.700 0.084 0.000 2.423 332 S HA -0.009 4.459 4.470 -0.004 0.000 0.231 332 S C 1.337 175.978 174.600 0.068 0.000 1.014 332 S CA 1.193 59.440 58.200 0.078 0.000 0.965 332 S CB -0.271 62.969 63.200 0.068 0.000 0.785 332 S HN 0.551 nan 8.310 nan 0.000 0.495 333 L N 0.111 121.366 121.223 0.052 0.000 2.628 333 L HA 0.348 4.686 4.340 -0.004 0.000 0.229 333 L C 0.272 177.201 176.870 0.098 0.000 1.137 333 L CA 0.054 54.937 54.840 0.072 0.000 0.909 333 L CB -0.254 41.831 42.059 0.043 0.000 1.137 333 L HN 0.210 nan 8.230 nan 0.000 0.470 334 M N 0.805 120.450 119.600 0.075 0.000 2.578 334 M HA 0.378 4.855 4.480 -0.004 0.000 0.321 334 M C -0.690 175.725 176.300 0.191 0.000 1.182 334 M CA -0.505 54.858 55.300 0.106 0.000 0.965 334 M CB 2.178 34.727 32.600 -0.084 0.000 1.694 334 M HN 0.072 nan 8.290 nan 0.000 0.461 335 N N 0.739 119.624 118.700 0.309 0.000 2.902 335 N HA 0.297 5.035 4.740 -0.004 0.000 0.268 335 N C -0.419 175.269 175.510 0.298 0.000 1.450 335 N CA -0.850 52.352 53.050 0.254 0.000 0.819 335 N CB 1.105 39.725 38.487 0.222 0.000 1.540 335 N HN 0.575 nan 8.380 nan 0.000 0.545 336 K N -0.919 119.596 120.400 0.192 0.000 2.281 336 K HA -0.107 4.211 4.320 -0.004 0.000 0.203 336 K C -0.065 176.592 176.600 0.095 0.000 1.046 336 K CA 1.526 57.894 56.287 0.135 0.000 0.938 336 K CB 0.008 32.554 32.500 0.077 0.000 0.737 336 K HN 0.434 nan 8.250 nan 0.000 0.458 337 D N -0.923 119.591 120.400 0.189 0.000 2.301 337 D HA 0.083 4.721 4.640 -0.004 0.000 0.206 337 D C 0.886 177.299 176.300 0.188 0.000 0.979 337 D CA 0.922 55.051 54.000 0.216 0.000 0.874 337 D CB 0.936 41.931 40.800 0.326 0.000 0.968 337 D HN 0.396 nan 8.370 nan 0.000 0.510 338 G N -0.695 108.274 108.800 0.283 0.000 2.336 338 G HA2 0.367 4.325 3.960 -0.004 0.000 0.286 338 G HA3 0.367 4.325 3.960 -0.004 0.000 0.286 338 G C -1.643 173.314 174.900 0.096 0.000 1.269 338 G CA -0.237 44.808 45.100 -0.092 0.000 0.873 338 G HN 0.007 nan 8.290 nan 0.000 0.494 339 V N -0.892 118.876 119.914 -0.243 0.000 2.769 339 V HA 0.761 4.879 4.120 -0.004 0.000 0.312 339 V C 0.138 176.222 176.094 -0.015 0.000 1.061 339 V CA -1.028 61.247 62.300 -0.042 0.000 0.931 339 V CB 1.645 33.447 31.823 -0.035 0.000 1.010 339 V HN 0.750 nan 8.190 nan 0.000 0.433 340 L N 4.662 125.997 121.223 0.186 0.000 2.290 340 L HA 0.585 4.923 4.340 -0.004 0.000 0.284 340 L C -0.051 176.896 176.870 0.128 0.000 1.078 340 L CA -0.192 54.795 54.840 0.244 0.000 0.815 340 L CB 1.006 43.196 42.059 0.217 0.000 1.162 340 L HN 0.718 nan 8.230 nan 0.000 0.435 341 I N -0.187 120.462 120.570 0.132 0.000 2.910 341 I HA 0.475 4.643 4.170 -0.004 0.000 0.310 341 I C 0.662 176.836 176.117 0.095 0.000 1.043 341 I CA -0.845 60.513 61.300 0.097 0.000 1.053 341 I CB 1.876 39.936 38.000 0.100 0.000 1.242 341 I HN 0.620 nan 8.210 nan 0.000 0.452 342 S N 2.335 118.078 115.700 0.071 0.000 3.550 342 S HA -0.221 4.247 4.470 -0.004 0.000 0.372 342 S C 0.540 175.172 174.600 0.054 0.000 0.966 342 S CA 1.450 59.684 58.200 0.057 0.000 1.229 342 S CB -1.611 61.624 63.200 0.059 0.000 0.917 342 S HN 1.030 nan 8.310 nan 0.000 0.496 343 E N -1.274 118.956 120.200 0.049 0.000 2.440 343 E HA -0.244 4.104 4.350 -0.004 0.000 0.246 343 E C 0.903 177.537 176.600 0.057 0.000 1.165 343 E CA 0.923 57.349 56.400 0.044 0.000 0.726 343 E CB -1.867 27.850 29.700 0.028 0.000 1.271 343 E HN 1.860 nan 8.360 nan 0.000 0.397 344 G N -0.539 108.310 108.800 0.082 0.000 2.141 344 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.231 344 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.231 344 G C 0.530 175.490 174.900 0.101 0.000 0.984 344 G CA 0.479 45.636 45.100 0.094 0.000 0.660 344 G HN 0.398 nan 8.290 nan 0.000 0.525 345 Q N -0.599 119.263 119.800 0.104 0.000 2.297 345 Q HA 0.340 4.678 4.340 -0.004 0.000 0.203 345 Q C 1.515 177.615 176.000 0.167 0.000 0.931 345 Q CA 0.904 56.773 55.803 0.110 0.000 0.885 345 Q CB 0.574 29.358 28.738 0.078 0.000 0.991 345 Q HN 0.629 nan 8.270 nan 0.000 0.498 346 G N -0.265 108.647 108.800 0.186 0.000 2.658 346 G HA2 0.530 4.488 3.960 -0.004 0.000 0.292 346 G HA3 0.530 4.488 3.960 -0.004 0.000 0.292 346 G C -1.991 173.091 174.900 0.302 0.000 1.320 346 G CA -0.464 44.788 45.100 0.253 0.000 0.933 346 G HN 0.071 nan 8.290 nan 0.000 0.476 347 F N 0.949 120.978 119.950 0.133 0.000 2.579 347 F HA 0.639 5.164 4.527 -0.004 0.000 0.325 347 F C -0.429 175.454 175.800 0.138 0.000 1.162 347 F CA -1.139 56.932 58.000 0.119 0.000 0.946 347 F CB 2.149 41.200 39.000 0.086 0.000 1.211 347 F HN 0.405 nan 8.300 nan 0.000 0.447 348 M N 5.989 125.409 119.600 -0.299 0.000 2.088 348 M HA 0.337 4.815 4.480 -0.004 0.000 0.346 348 M C -0.330 175.782 176.300 -0.312 0.000 1.111 348 M CA -0.169 55.045 55.300 -0.144 0.000 1.017 348 M CB 1.035 33.683 32.600 0.081 0.000 1.568 348 M HN 0.673 nan 8.290 nan 0.000 0.445 349 T N 4.166 118.643 114.554 -0.128 0.000 2.908 349 T HA -0.014 4.334 4.350 -0.004 0.000 0.301 349 T C 1.178 175.867 174.700 -0.019 0.000 1.019 349 T CA 0.309 62.381 62.100 -0.047 0.000 1.152 349 T CB 0.479 69.440 68.868 0.155 0.000 0.966 349 T HN 0.803 nan 8.240 nan 0.000 0.540 350 R N 2.847 123.223 120.500 -0.207 0.000 2.096 350 R HA -0.103 4.235 4.340 -0.004 0.000 0.235 350 R C 1.835 178.010 176.300 -0.208 0.000 1.127 350 R CA 1.508 57.328 56.100 -0.467 0.000 0.968 350 R CB 0.010 29.706 30.300 -1.005 0.000 0.861 350 R HN 0.539 nan 8.270 nan 0.000 0.440 351 E N -0.008 120.146 120.200 -0.076 0.000 2.150 351 E HA -0.174 4.174 4.350 -0.004 0.000 0.193 351 E C 1.588 178.243 176.600 0.091 0.000 0.985 351 E CA 0.786 57.189 56.400 0.004 0.000 0.814 351 E CB -0.298 29.427 29.700 0.041 0.000 0.752 351 E HN 0.362 nan 8.360 nan 0.000 0.466 352 F N 1.321 121.274 119.950 0.006 0.000 2.186 352 F HA -0.092 4.432 4.527 -0.004 0.000 0.299 352 F C 1.975 177.812 175.800 0.062 0.000 1.090 352 F CA 0.936 58.960 58.000 0.041 0.000 1.307 352 F CB -0.242 38.785 39.000 0.044 0.000 1.019 352 F HN -0.085 nan 8.300 nan 0.000 0.489 353 L N -0.086 121.084 121.223 -0.090 0.000 2.156 353 L HA -0.159 4.178 4.340 -0.004 0.000 0.208 353 L C 2.309 179.167 176.870 -0.019 0.000 1.095 353 L CA 1.184 55.978 54.840 -0.077 0.000 0.770 353 L CB -0.606 41.515 42.059 0.104 0.000 0.914 353 L HN 0.027 nan 8.230 nan 0.000 0.439 354 K N -0.173 120.214 120.400 -0.022 0.000 2.296 354 K HA -0.062 4.256 4.320 -0.004 0.000 0.200 354 K C 2.272 178.862 176.600 -0.016 0.000 1.048 354 K CA 1.286 57.575 56.287 0.004 0.000 0.966 354 K CB 0.024 32.519 32.500 -0.008 0.000 0.754 354 K HN 0.336 nan 8.250 nan 0.000 0.466 355 S N 0.847 116.513 115.700 -0.056 0.000 2.453 355 S HA 0.000 4.468 4.470 -0.004 0.000 0.231 355 S C 0.992 175.547 174.600 -0.075 0.000 1.005 355 S CA -0.039 58.134 58.200 -0.045 0.000 0.949 355 S CB -0.460 62.733 63.200 -0.011 0.000 0.774 355 S HN 0.095 nan 8.310 nan 0.000 0.510 356 L N 2.244 123.388 121.223 -0.133 0.000 2.516 356 L HA 0.109 4.447 4.340 -0.004 0.000 0.288 356 L C 1.259 178.126 176.870 -0.006 0.000 1.246 356 L CA -0.353 54.428 54.840 -0.099 0.000 0.844 356 L CB 0.054 42.063 42.059 -0.082 0.000 1.106 356 L HN 0.350 nan 8.230 nan 0.000 0.509 357 R N 1.503 122.016 120.500 0.022 0.000 2.492 357 R HA -0.209 4.129 4.340 -0.004 0.000 0.272 357 R C 1.013 177.338 176.300 0.041 0.000 0.965 357 R CA 0.072 56.206 56.100 0.058 0.000 1.093 357 R CB 0.408 30.782 30.300 0.123 0.000 0.868 357 R HN 0.518 nan 8.270 nan 0.000 0.425 358 K N 3.854 124.251 120.400 -0.005 0.000 2.056 358 K HA -0.236 4.082 4.320 -0.004 0.000 0.225 358 K C -0.748 175.776 176.600 -0.126 0.000 1.053 358 K CA 2.693 58.948 56.287 -0.054 0.000 0.966 358 K CB -1.279 31.183 32.500 -0.062 0.000 0.735 358 K HN 0.668 nan 8.250 nan 0.000 0.455 359 P HA -0.122 nan 4.420 nan 0.000 0.215 359 P C 0.818 177.776 177.300 -0.569 0.000 1.157 359 P CA 1.416 64.214 63.100 -0.504 0.000 0.859 359 P CB -0.019 31.186 31.700 -0.825 0.000 0.786 360 F N 0.134 119.920 119.950 -0.273 0.000 2.725 360 F HA 0.290 4.815 4.527 -0.004 0.000 0.303 360 F C 2.169 177.895 175.800 -0.123 0.000 1.167 360 F CA 0.373 58.145 58.000 -0.380 0.000 1.403 360 F CB -0.980 37.700 39.000 -0.533 0.000 1.077 360 F HN -0.033 nan 8.300 nan 0.000 0.537 361 G N -0.489 108.356 108.800 0.075 0.000 3.042 361 G HA2 0.023 3.981 3.960 -0.004 0.000 0.212 361 G HA3 0.023 3.981 3.960 -0.004 0.000 0.212 361 G C 0.341 175.339 174.900 0.164 0.000 1.166 361 G CA 0.085 45.256 45.100 0.118 0.000 0.767 361 G HN 0.350 nan 8.290 nan 0.000 0.546 362 D N -0.629 119.893 120.400 0.203 0.000 2.525 362 D HA 0.078 4.715 4.640 -0.004 0.000 0.231 362 D C 1.458 177.925 176.300 0.277 0.000 1.216 362 D CA -0.556 53.553 54.000 0.182 0.000 0.813 362 D CB 0.029 40.874 40.800 0.075 0.000 1.108 362 D HN 0.255 nan 8.370 nan 0.000 0.524 363 F N 0.174 120.172 119.950 0.080 0.000 2.451 363 F HA 0.130 4.655 4.527 -0.003 0.000 0.299 363 F C 1.480 177.374 175.800 0.157 0.000 1.101 363 F CA 0.769 58.851 58.000 0.137 0.000 1.436 363 F CB -0.424 38.719 39.000 0.238 0.000 1.074 363 F HN -0.105 nan 8.300 nan 0.000 0.553 364 M N 0.094 119.568 119.600 -0.210 0.000 2.615 364 M HA 0.077 4.555 4.480 -0.004 0.000 0.262 364 M C 1.987 178.334 176.300 0.078 0.000 1.198 364 M CA 0.674 55.815 55.300 -0.266 0.000 1.165 364 M CB -0.583 31.855 32.600 -0.270 0.000 1.310 364 M HN 0.198 nan 8.290 nan 0.000 0.494 365 E N 1.201 121.493 120.200 0.154 0.000 2.114 365 E HA -0.166 4.182 4.350 -0.004 0.000 0.199 365 E C -1.044 175.642 176.600 0.144 0.000 1.008 365 E CA 2.004 58.516 56.400 0.187 0.000 0.810 365 E CB -1.163 28.598 29.700 0.103 0.000 0.739 365 E HN 0.237 nan 8.360 nan 0.000 0.456 366 P HA -0.113 nan 4.420 nan 0.000 0.216 366 P C 0.789 178.078 177.300 -0.018 0.000 1.153 366 P CA 1.611 64.719 63.100 0.012 0.000 0.848 366 P CB 0.088 31.764 31.700 -0.039 0.000 0.787 367 K N -0.899 119.420 120.400 -0.135 0.000 2.009 367 K HA -0.131 4.187 4.320 -0.004 0.000 0.210 367 K C 1.800 178.371 176.600 -0.050 0.000 1.049 367 K CA 1.628 57.790 56.287 -0.208 0.000 0.929 367 K CB -1.517 30.752 32.500 -0.385 0.000 0.714 367 K HN 0.070 nan 8.250 nan 0.000 0.440 368 F N 1.768 121.716 119.950 -0.003 0.000 2.091 368 F HA -0.233 4.291 4.527 -0.004 0.000 0.299 368 F C 2.146 177.972 175.800 0.043 0.000 1.103 368 F CA 1.636 59.649 58.000 0.023 0.000 1.228 368 F CB -0.420 38.582 39.000 0.003 0.000 0.984 368 F HN 0.184 nan 8.300 nan 0.000 0.477 369 E N -0.760 119.581 120.200 0.235 0.000 2.085 369 E HA -0.269 4.078 4.350 -0.004 0.000 0.194 369 E C 2.111 178.796 176.600 0.142 0.000 0.994 369 E CA 1.606 58.100 56.400 0.157 0.000 0.801 369 E CB -0.540 29.235 29.700 0.124 0.000 0.743 369 E HN 0.444 nan 8.360 nan 0.000 0.453 370 F N 1.637 121.600 119.950 0.021 0.000 2.102 370 F HA -0.145 4.380 4.527 -0.002 0.000 0.298 370 F C 2.265 178.101 175.800 0.061 0.000 1.105 370 F CA 1.397 59.404 58.000 0.011 0.000 1.239 370 F CB -0.478 38.480 39.000 -0.069 0.000 0.991 370 F HN -0.063 nan 8.300 nan 0.000 0.474 371 A N 0.261 123.038 122.820 -0.072 0.000 1.892 371 A HA -0.189 4.129 4.320 -0.004 0.000 0.218 371 A C 2.344 179.880 177.584 -0.081 0.000 1.188 371 A CA 2.406 54.378 52.037 -0.108 0.000 0.631 371 A CB -1.510 17.491 19.000 0.001 0.000 0.822 371 A HN 0.318 nan 8.150 nan 0.000 0.447 372 V N 0.577 120.486 119.914 -0.007 0.000 2.255 372 V HA -0.274 3.844 4.120 -0.004 0.000 0.247 372 V C 2.584 178.647 176.094 -0.052 0.000 1.051 372 V CA 2.286 64.589 62.300 0.006 0.000 1.018 372 V CB -0.647 31.206 31.823 0.051 0.000 0.641 372 V HN 0.477 nan 8.190 nan 0.000 0.445 373 K N -0.641 119.715 120.400 -0.074 0.000 2.063 373 K HA -0.182 4.136 4.320 -0.004 0.000 0.208 373 K C 2.050 178.563 176.600 -0.144 0.000 1.048 373 K CA 1.656 57.891 56.287 -0.086 0.000 0.928 373 K CB -0.805 31.663 32.500 -0.054 0.000 0.713 373 K HN 0.462 nan 8.250 nan 0.000 0.442 374 F N 3.079 122.754 119.950 -0.459 0.000 2.113 374 F HA -0.113 4.412 4.527 -0.003 0.000 0.297 374 F C 1.774 177.393 175.800 -0.302 0.000 1.103 374 F CA 1.278 58.973 58.000 -0.508 0.000 1.248 374 F CB -0.299 38.131 39.000 -0.949 0.000 0.999 374 F HN 0.068 nan 8.300 nan 0.000 0.475 375 N N 0.640 119.253 118.700 -0.144 0.000 2.443 375 N HA -0.123 4.615 4.740 -0.004 0.000 0.184 375 N C 1.898 177.297 175.510 -0.184 0.000 1.037 375 N CA 0.957 53.919 53.050 -0.147 0.000 0.896 375 N CB -0.512 37.953 38.487 -0.035 0.000 0.959 375 N HN 0.384 nan 8.380 nan 0.000 0.442 376 A N 1.171 123.879 122.820 -0.186 0.000 1.972 376 A HA -0.066 4.252 4.320 -0.004 0.000 0.219 376 A C 2.198 179.654 177.584 -0.213 0.000 1.169 376 A CA 0.796 52.738 52.037 -0.160 0.000 0.635 376 A CB -0.589 18.332 19.000 -0.132 0.000 0.810 376 A HN 0.244 nan 8.150 nan 0.000 0.446 377 L N -0.895 120.126 121.223 -0.336 0.000 2.456 377 L HA -0.079 4.259 4.340 -0.004 0.000 0.224 377 L C 0.219 176.881 176.870 -0.347 0.000 1.148 377 L CA 0.633 55.242 54.840 -0.385 0.000 0.825 377 L CB -0.793 40.925 42.059 -0.569 0.000 0.937 377 L HN 0.473 nan 8.230 nan 0.000 0.450 378 E N 0.802 120.842 120.200 -0.267 0.000 2.228 378 E HA -0.214 4.134 4.350 -0.004 0.000 0.213 378 E C -0.383 176.157 176.600 -0.100 0.000 1.282 378 E CA 0.012 56.322 56.400 -0.151 0.000 0.707 378 E CB -1.526 28.127 29.700 -0.079 0.000 1.150 378 E HN 0.453 nan 8.360 nan 0.000 0.362 379 L N 1.178 122.294 121.223 -0.179 0.000 2.395 379 L HA 0.267 4.604 4.340 -0.004 0.000 0.269 379 L C 1.002 177.878 176.870 0.009 0.000 1.133 379 L CA -0.509 54.288 54.840 -0.072 0.000 0.812 379 L CB 0.350 42.291 42.059 -0.197 0.000 1.125 379 L HN 0.173 nan 8.230 nan 0.000 0.452 380 D N -0.268 120.163 120.400 0.052 0.000 2.442 380 D HA 0.084 4.722 4.640 -0.004 0.000 0.254 380 D C 0.238 176.542 176.300 0.008 0.000 1.069 380 D CA -0.662 53.351 54.000 0.022 0.000 1.017 380 D CB 0.908 41.700 40.800 -0.013 0.000 1.172 380 D HN 0.396 nan 8.370 nan 0.000 0.561 381 D N -0.155 120.269 120.400 0.039 0.000 2.265 381 D HA -0.119 4.519 4.640 -0.004 0.000 0.208 381 D C 1.663 177.897 176.300 -0.110 0.000 0.977 381 D CA 0.957 54.947 54.000 -0.016 0.000 0.871 381 D CB 0.126 41.075 40.800 0.247 0.000 0.925 381 D HN 0.320 nan 8.370 nan 0.000 0.485 382 S N 1.070 116.731 115.700 -0.065 0.000 2.348 382 S HA -0.136 4.332 4.470 -0.004 0.000 0.221 382 S C 1.501 176.067 174.600 -0.056 0.000 1.033 382 S CA 1.007 59.124 58.200 -0.138 0.000 1.010 382 S CB -0.109 62.948 63.200 -0.238 0.000 0.891 382 S HN 0.290 nan 8.310 nan 0.000 0.442 383 D N 1.724 122.110 120.400 -0.022 0.000 2.097 383 D HA -0.023 4.615 4.640 -0.004 0.000 0.197 383 D C 2.006 178.348 176.300 0.071 0.000 0.984 383 D CA 0.763 54.792 54.000 0.048 0.000 0.826 383 D CB -0.489 40.358 40.800 0.078 0.000 0.973 383 D HN 0.303 nan 8.370 nan 0.000 0.460 384 L N 1.038 122.263 121.223 0.003 0.000 2.083 384 L HA -0.157 4.181 4.340 -0.004 0.000 0.209 384 L C 2.684 179.536 176.870 -0.031 0.000 1.083 384 L CA 1.007 55.877 54.840 0.051 0.000 0.752 384 L CB -0.544 41.516 42.059 0.002 0.000 0.899 384 L HN -0.023 nan 8.230 nan 0.000 0.433 385 A N 0.688 123.323 122.820 -0.308 0.000 1.892 385 A HA -0.226 4.092 4.320 -0.004 0.000 0.218 385 A C 2.173 179.847 177.584 0.151 0.000 1.188 385 A CA 1.985 53.898 52.037 -0.206 0.000 0.631 385 A CB -0.694 18.206 19.000 -0.167 0.000 0.822 385 A HN 0.424 nan 8.150 nan 0.000 0.447 386 I N -2.461 118.200 120.570 0.152 0.000 2.406 386 I HA -0.105 4.063 4.170 -0.004 0.000 0.249 386 I C 2.323 178.577 176.117 0.227 0.000 1.122 386 I CA 1.010 62.429 61.300 0.198 0.000 1.431 386 I CB -0.383 37.723 38.000 0.177 0.000 1.087 386 I HN 0.380 nan 8.210 nan 0.000 0.424 387 F N 2.264 122.279 119.950 0.109 0.000 2.102 387 F HA -0.198 4.327 4.527 -0.003 0.000 0.298 387 F C 2.302 178.176 175.800 0.124 0.000 1.105 387 F CA 1.601 59.675 58.000 0.123 0.000 1.239 387 F CB -0.304 38.776 39.000 0.134 0.000 0.991 387 F HN -0.118 nan 8.300 nan 0.000 0.474 388 I N 0.197 120.810 120.570 0.073 0.000 2.264 388 I HA -0.342 3.826 4.170 -0.004 0.000 0.248 388 I C 2.640 178.780 176.117 0.038 0.000 1.111 388 I CA 1.237 62.535 61.300 -0.004 0.000 1.382 388 I CB -0.937 37.112 38.000 0.082 0.000 1.060 388 I HN 0.264 nan 8.210 nan 0.000 0.418 389 A N 0.280 123.191 122.820 0.153 0.000 1.933 389 A HA -0.137 4.181 4.320 -0.004 0.000 0.218 389 A C 2.429 180.035 177.584 0.036 0.000 1.175 389 A CA 1.539 53.656 52.037 0.133 0.000 0.628 389 A CB -0.841 18.257 19.000 0.164 0.000 0.814 389 A HN 0.243 nan 8.150 nan 0.000 0.444 390 V N 0.260 120.167 119.914 -0.011 0.000 2.295 390 V HA -0.269 3.849 4.120 -0.004 0.000 0.246 390 V C 2.427 178.461 176.094 -0.100 0.000 1.049 390 V CA 2.002 64.280 62.300 -0.037 0.000 1.024 390 V CB -0.643 31.159 31.823 -0.034 0.000 0.648 390 V HN 0.579 nan 8.190 nan 0.000 0.447 391 I N -0.396 120.032 120.570 -0.235 0.000 2.163 391 I HA -0.304 3.864 4.170 -0.004 0.000 0.243 391 I C 2.319 178.398 176.117 -0.064 0.000 1.085 391 I CA 1.923 63.102 61.300 -0.201 0.000 1.347 391 I CB -0.359 37.462 38.000 -0.298 0.000 1.044 391 I HN 0.251 nan 8.210 nan 0.000 0.408 392 I N 0.468 121.020 120.570 -0.031 0.000 2.091 392 I HA -0.281 3.887 4.170 -0.004 0.000 0.239 392 I C 1.233 177.394 176.117 0.074 0.000 1.061 392 I CA 1.425 62.739 61.300 0.024 0.000 1.317 392 I CB -0.255 37.740 38.000 -0.009 0.000 1.031 392 I HN 0.135 nan 8.210 nan 0.000 0.401 393 L N 1.811 123.079 121.223 0.075 0.000 2.437 393 L HA 0.089 4.426 4.340 -0.004 0.000 0.243 393 L C -0.113 176.795 176.870 0.063 0.000 1.346 393 L CA -0.017 54.886 54.840 0.104 0.000 1.233 393 L CB -0.553 41.575 42.059 0.115 0.000 1.436 393 L HN 0.069 nan 8.230 nan 0.000 0.416 394 S N -0.039 115.692 115.700 0.051 0.000 2.433 394 S HA 0.318 4.786 4.470 -0.004 0.000 0.310 394 S C 1.161 175.771 174.600 0.017 0.000 1.097 394 S CA -0.564 57.652 58.200 0.027 0.000 1.103 394 S CB 1.774 64.983 63.200 0.016 0.000 0.992 394 S HN 0.575 nan 8.310 nan 0.000 0.469 395 G N 1.507 110.313 108.800 0.010 0.000 2.848 395 G HA2 -0.051 3.907 3.960 -0.004 0.000 0.208 395 G HA3 -0.051 3.907 3.960 -0.004 0.000 0.208 395 G C 0.339 175.224 174.900 -0.026 0.000 1.152 395 G CA 0.088 45.185 45.100 -0.004 0.000 0.789 395 G HN 0.643 nan 8.290 nan 0.000 0.531 396 D N 0.179 120.562 120.400 -0.029 0.000 2.269 396 D HA 0.022 4.660 4.640 -0.004 0.000 0.208 396 D C 1.099 177.337 176.300 -0.103 0.000 0.963 396 D CA 0.206 54.178 54.000 -0.046 0.000 0.864 396 D CB 0.120 40.904 40.800 -0.027 0.000 0.936 396 D HN -0.011 nan 8.370 nan 0.000 0.505 397 R N 2.102 122.519 120.500 -0.138 0.000 2.480 397 R HA 0.107 4.445 4.340 -0.004 0.000 0.303 397 R C -2.169 173.934 176.300 -0.328 0.000 0.985 397 R CA -1.139 54.773 56.100 -0.314 0.000 1.051 397 R CB -0.506 29.639 30.300 -0.258 0.000 0.935 397 R HN 0.167 nan 8.270 nan 0.000 0.410 398 P HA 0.095 nan 4.420 nan 0.000 0.271 398 P C 0.225 177.406 177.300 -0.198 0.000 1.220 398 P CA 0.209 63.155 63.100 -0.257 0.000 0.768 398 P CB 1.103 32.682 31.700 -0.202 0.000 0.848 399 G N 2.041 110.793 108.800 -0.081 0.000 2.159 399 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.227 399 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.227 399 G C -0.063 174.827 174.900 -0.016 0.000 0.986 399 G CA -0.424 44.664 45.100 -0.021 0.000 0.651 399 G HN 0.446 nan 8.290 nan 0.000 0.523 400 L N 0.418 121.619 121.223 -0.038 0.000 2.436 400 L HA 0.469 4.807 4.340 -0.004 0.000 0.265 400 L C 2.004 178.863 176.870 -0.018 0.000 1.168 400 L CA -0.807 54.018 54.840 -0.025 0.000 0.815 400 L CB 0.698 42.737 42.059 -0.033 0.000 1.109 400 L HN 0.039 nan 8.230 nan 0.000 0.462 401 L N 1.042 122.254 121.223 -0.017 0.000 2.115 401 L HA 0.049 4.386 4.340 -0.004 0.000 0.200 401 L C 0.545 177.405 176.870 -0.016 0.000 1.094 401 L CA 0.575 55.406 54.840 -0.015 0.000 0.769 401 L CB -0.190 41.859 42.059 -0.016 0.000 0.931 401 L HN 0.700 nan 8.230 nan 0.000 0.455 402 N N 0.289 118.977 118.700 -0.020 0.000 2.501 402 N HA 0.159 4.897 4.740 -0.004 0.000 0.245 402 N C 0.419 175.919 175.510 -0.016 0.000 0.974 402 N CA -0.140 52.900 53.050 -0.017 0.000 0.941 402 N CB 2.658 41.134 38.487 -0.019 0.000 1.122 402 N HN -0.105 nan 8.380 nan 0.000 0.507 403 V N 2.859 122.766 119.914 -0.012 0.000 2.407 403 V HA -0.158 3.960 4.120 -0.004 0.000 0.245 403 V C 2.358 178.451 176.094 -0.001 0.000 1.041 403 V CA 1.414 63.709 62.300 -0.008 0.000 1.040 403 V CB -0.386 31.431 31.823 -0.010 0.000 0.671 403 V HN 0.586 nan 8.190 nan 0.000 0.455 404 K N 0.471 120.871 120.400 -0.001 0.000 2.034 404 K HA -0.177 4.141 4.320 -0.004 0.000 0.214 404 K C -0.079 176.525 176.600 0.007 0.000 1.051 404 K CA 2.301 58.591 56.287 0.004 0.000 0.931 404 K CB -1.309 31.193 32.500 0.003 0.000 0.715 404 K HN 0.448 nan 8.250 nan 0.000 0.446 405 P HA -0.197 nan 4.420 nan 0.000 0.217 405 P C 1.228 178.536 177.300 0.013 0.000 1.148 405 P CA 1.510 64.612 63.100 0.003 0.000 0.828 405 P CB -0.081 31.614 31.700 -0.008 0.000 0.783 406 I N 0.148 120.726 120.570 0.013 0.000 2.286 406 I HA -0.174 3.994 4.170 -0.004 0.000 0.245 406 I C 2.545 178.685 176.117 0.038 0.000 1.104 406 I CA 1.368 62.685 61.300 0.029 0.000 1.397 406 I CB -0.596 37.418 38.000 0.025 0.000 1.072 406 I HN -0.033 nan 8.210 nan 0.000 0.417 407 E N 0.800 121.018 120.200 0.029 0.000 2.106 407 E HA -0.197 4.151 4.350 -0.004 0.000 0.192 407 E C 1.637 178.260 176.600 0.038 0.000 0.984 407 E CA 1.087 57.507 56.400 0.033 0.000 0.806 407 E CB -0.121 29.595 29.700 0.026 0.000 0.750 407 E HN 0.482 nan 8.360 nan 0.000 0.458 408 D N 1.173 121.592 120.400 0.032 0.000 2.116 408 D HA -0.185 4.452 4.640 -0.004 0.000 0.193 408 D C 2.082 178.406 176.300 0.040 0.000 0.998 408 D CA 1.090 55.109 54.000 0.032 0.000 0.836 408 D CB -0.228 40.586 40.800 0.024 0.000 0.951 408 D HN 0.229 nan 8.370 nan 0.000 0.449 409 I N 0.699 121.296 120.570 0.046 0.000 2.252 409 I HA -0.251 3.917 4.170 -0.004 0.000 0.245 409 I C 2.732 178.889 176.117 0.066 0.000 1.102 409 I CA 0.886 62.220 61.300 0.058 0.000 1.385 409 I CB -0.281 37.763 38.000 0.072 0.000 1.064 409 I HN 0.003 nan 8.210 nan 0.000 0.414 410 Q N 0.962 120.801 119.800 0.065 0.000 2.079 410 Q HA -0.287 4.051 4.340 -0.004 0.000 0.200 410 Q C 1.801 177.848 176.000 0.078 0.000 0.974 410 Q CA 2.266 58.111 55.803 0.070 0.000 0.840 410 Q CB -0.038 28.737 28.738 0.061 0.000 0.898 410 Q HN 0.455 nan 8.270 nan 0.000 0.430 411 D N 0.441 120.882 120.400 0.069 0.000 2.127 411 D HA -0.257 4.381 4.640 -0.004 0.000 0.190 411 D C 1.761 178.105 176.300 0.074 0.000 1.000 411 D CA 1.767 55.811 54.000 0.073 0.000 0.839 411 D CB -0.458 40.376 40.800 0.057 0.000 0.955 411 D HN 0.265 nan 8.370 nan 0.000 0.446 412 N N -0.232 118.504 118.700 0.060 0.000 2.205 412 N HA -0.145 4.593 4.740 -0.004 0.000 0.186 412 N C 2.098 177.648 175.510 0.066 0.000 1.015 412 N CA 0.736 53.818 53.050 0.053 0.000 0.862 412 N CB -0.195 38.318 38.487 0.044 0.000 0.986 412 N HN 0.334 nan 8.380 nan 0.000 0.429 413 L N 0.532 121.805 121.223 0.082 0.000 2.093 413 L HA -0.084 4.254 4.340 -0.004 0.000 0.208 413 L C 2.386 179.334 176.870 0.130 0.000 1.085 413 L CA 0.533 55.433 54.840 0.101 0.000 0.755 413 L CB -0.222 41.897 42.059 0.100 0.000 0.904 413 L HN 0.163 nan 8.230 nan 0.000 0.435 414 L N -0.967 120.345 121.223 0.147 0.000 2.093 414 L HA -0.202 4.135 4.340 -0.004 0.000 0.208 414 L C 2.632 179.601 176.870 0.165 0.000 1.085 414 L CA 1.106 56.086 54.840 0.233 0.000 0.755 414 L CB -0.342 41.871 42.059 0.257 0.000 0.904 414 L HN 0.318 nan 8.230 nan 0.000 0.435 415 Q N -0.327 119.518 119.800 0.074 0.000 2.016 415 Q HA -0.185 4.153 4.340 -0.004 0.000 0.200 415 Q C 2.489 178.469 176.000 -0.033 0.000 0.978 415 Q CA 1.596 57.391 55.803 -0.014 0.000 0.833 415 Q CB -0.319 28.416 28.738 -0.006 0.000 0.895 415 Q HN 0.544 nan 8.270 nan 0.000 0.427 416 A N 1.038 123.868 122.820 0.017 0.000 1.917 416 A HA -0.217 4.101 4.320 -0.004 0.000 0.219 416 A C 2.070 179.677 177.584 0.039 0.000 1.182 416 A CA 1.465 53.514 52.037 0.020 0.000 0.633 416 A CB -0.713 18.319 19.000 0.054 0.000 0.819 416 A HN 0.369 nan 8.150 nan 0.000 0.448 417 L N 0.024 121.310 121.223 0.105 0.000 2.017 417 L HA -0.144 4.194 4.340 -0.004 0.000 0.208 417 L C 2.259 179.199 176.870 0.116 0.000 1.073 417 L CA 2.757 57.703 54.840 0.178 0.000 0.745 417 L CB -0.717 41.543 42.059 0.335 0.000 0.894 417 L HN 0.605 nan 8.230 nan 0.000 0.432 418 E N -0.608 119.549 120.200 -0.072 0.000 2.077 418 E HA -0.248 4.100 4.350 -0.004 0.000 0.193 418 E C 2.325 178.823 176.600 -0.170 0.000 0.989 418 E CA 1.403 57.586 56.400 -0.361 0.000 0.800 418 E CB -0.259 28.888 29.700 -0.922 0.000 0.746 418 E HN 0.612 nan 8.360 nan 0.000 0.452 419 L N 0.712 121.839 121.223 -0.160 0.000 2.083 419 L HA -0.202 4.136 4.340 -0.004 0.000 0.209 419 L C 2.704 179.527 176.870 -0.079 0.000 1.083 419 L CA 1.161 55.897 54.840 -0.172 0.000 0.752 419 L CB -0.223 41.710 42.059 -0.210 0.000 0.899 419 L HN 0.283 nan 8.230 nan 0.000 0.433 420 Q N 0.139 119.920 119.800 -0.032 0.000 2.061 420 Q HA -0.222 4.115 4.340 -0.004 0.000 0.204 420 Q C 2.274 178.289 176.000 0.025 0.000 0.984 420 Q CA 1.841 57.642 55.803 -0.004 0.000 0.846 420 Q CB -0.349 28.409 28.738 0.033 0.000 0.902 420 Q HN 0.570 nan 8.270 nan 0.000 0.421 421 L N 0.221 121.493 121.223 0.081 0.000 2.201 421 L HA -0.177 4.161 4.340 -0.004 0.000 0.212 421 L C 2.425 179.370 176.870 0.125 0.000 1.105 421 L CA 1.026 55.965 54.840 0.166 0.000 0.775 421 L CB -0.277 41.892 42.059 0.182 0.000 0.913 421 L HN 0.122 nan 8.230 nan 0.000 0.440 422 K N 0.151 120.585 120.400 0.057 0.000 2.062 422 K HA -0.053 4.265 4.320 -0.004 0.000 0.205 422 K C 2.090 178.705 176.600 0.025 0.000 1.051 422 K CA 0.999 57.318 56.287 0.054 0.000 0.941 422 K CB -0.048 32.497 32.500 0.075 0.000 0.719 422 K HN 0.250 nan 8.250 nan 0.000 0.440 423 L N 0.611 121.829 121.223 -0.009 0.000 2.109 423 L HA -0.113 4.225 4.340 -0.004 0.000 0.207 423 L C 2.015 178.838 176.870 -0.077 0.000 1.086 423 L CA 0.949 55.767 54.840 -0.038 0.000 0.760 423 L CB -0.386 41.641 42.059 -0.053 0.000 0.910 423 L HN 0.190 nan 8.230 nan 0.000 0.437 424 N N -1.302 117.330 118.700 -0.113 0.000 2.424 424 N HA -0.076 4.662 4.740 -0.004 0.000 0.178 424 N C 0.296 175.524 175.510 -0.470 0.000 1.060 424 N CA 0.584 53.469 53.050 -0.275 0.000 0.901 424 N CB 0.356 38.654 38.487 -0.315 0.000 0.979 424 N HN 0.229 nan 8.380 nan 0.000 0.451 425 H N -0.596 118.455 119.070 -0.032 0.000 2.429 425 H HA 0.218 4.771 4.556 -0.004 0.000 0.231 425 H C -1.827 173.488 175.328 -0.023 0.000 1.416 425 H CA -1.274 54.755 56.048 -0.031 0.000 1.443 425 H CB 1.477 31.219 29.762 -0.034 0.000 1.591 425 H HN 0.265 nan 8.280 nan 0.000 0.507 426 P HA -0.139 nan 4.420 nan 0.000 0.217 426 P C 0.922 178.239 177.300 0.029 0.000 1.150 426 P CA 1.093 64.207 63.100 0.024 0.000 0.832 426 P CB 0.656 32.353 31.700 -0.004 0.000 0.787 427 E N 0.500 120.722 120.200 0.036 0.000 2.208 427 E HA -0.026 4.322 4.350 -0.004 0.000 0.193 427 E C 0.849 177.461 176.600 0.019 0.000 0.988 427 E CA 0.397 56.811 56.400 0.023 0.000 0.828 427 E CB -0.133 29.579 29.700 0.020 0.000 0.763 427 E HN 0.320 nan 8.360 nan 0.000 0.478 428 S N 0.066 115.786 115.700 0.033 0.000 2.489 428 S HA 0.235 4.703 4.470 -0.004 0.000 0.277 428 S C 0.836 175.440 174.600 0.006 0.000 1.230 428 S CA -0.709 57.489 58.200 -0.003 0.000 1.053 428 S CB 1.877 65.044 63.200 -0.054 0.000 0.955 428 S HN -0.099 nan 8.310 nan 0.000 0.488 429 S N 2.285 117.983 115.700 -0.002 0.000 2.338 429 S HA 0.009 4.477 4.470 -0.004 0.000 0.218 429 S C 0.827 175.439 174.600 0.020 0.000 1.032 429 S CA 0.887 59.091 58.200 0.007 0.000 0.999 429 S CB -0.255 62.946 63.200 0.001 0.000 0.905 429 S HN 0.786 nan 8.310 nan 0.000 0.439 430 Q N 0.359 120.167 119.800 0.013 0.000 3.122 430 Q HA 0.412 4.750 4.340 -0.004 0.000 0.282 430 Q C 0.258 176.271 176.000 0.020 0.000 0.947 430 Q CA -0.021 55.805 55.803 0.039 0.000 0.812 430 Q CB 0.940 29.707 28.738 0.048 0.000 1.333 430 Q HN 0.351 nan 8.270 nan 0.000 0.430 431 L N 0.352 121.581 121.223 0.010 0.000 2.109 431 L HA -0.079 4.258 4.340 -0.004 0.000 0.207 431 L C 1.802 178.687 176.870 0.024 0.000 1.086 431 L CA 0.864 55.673 54.840 -0.051 0.000 0.760 431 L CB -0.182 41.799 42.059 -0.130 0.000 0.910 431 L HN 0.415 nan 8.230 nan 0.000 0.437 432 F N 0.783 120.718 119.950 -0.025 0.000 2.095 432 F HA -0.301 4.223 4.527 -0.004 0.000 0.298 432 F C 2.413 178.233 175.800 0.033 0.000 1.104 432 F CA 1.510 59.522 58.000 0.020 0.000 1.232 432 F CB -0.412 38.614 39.000 0.043 0.000 0.987 432 F HN 0.039 nan 8.300 nan 0.000 0.475 433 A N -0.000 122.838 122.820 0.030 0.000 1.902 433 A HA -0.200 4.118 4.320 -0.004 0.000 0.217 433 A C 2.260 179.795 177.584 -0.080 0.000 1.181 433 A CA 1.822 53.829 52.037 -0.050 0.000 0.623 433 A CB -0.649 18.372 19.000 0.036 0.000 0.818 433 A HN 0.460 nan 8.150 nan 0.000 0.443 434 K N -0.421 119.943 120.400 -0.059 0.000 2.057 434 K HA 0.008 4.326 4.320 -0.004 0.000 0.206 434 K C 1.867 178.426 176.600 -0.068 0.000 1.050 434 K CA 1.176 57.426 56.287 -0.061 0.000 0.935 434 K CB -0.344 32.106 32.500 -0.084 0.000 0.715 434 K HN 0.438 nan 8.250 nan 0.000 0.439 435 L N 1.032 122.186 121.223 -0.115 0.000 2.046 435 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 435 L C 2.283 179.181 176.870 0.046 0.000 1.077 435 L CA 0.999 55.789 54.840 -0.084 0.000 0.747 435 L CB -0.375 41.606 42.059 -0.130 0.000 0.896 435 L HN 0.215 nan 8.230 nan 0.000 0.432 436 L N -0.868 120.289 121.223 -0.109 0.000 2.127 436 L HA -0.247 4.091 4.340 -0.004 0.000 0.211 436 L C 2.779 179.667 176.870 0.030 0.000 1.089 436 L CA 1.065 55.860 54.840 -0.076 0.000 0.757 436 L CB -0.548 41.381 42.059 -0.216 0.000 0.899 436 L HN 0.395 nan 8.230 nan 0.000 0.434 437 Q N -0.020 119.798 119.800 0.030 0.000 2.049 437 Q HA -0.110 4.228 4.340 -0.004 0.000 0.198 437 Q C 2.204 178.285 176.000 0.134 0.000 0.971 437 Q CA 1.000 56.843 55.803 0.065 0.000 0.833 437 Q CB -0.215 28.550 28.738 0.045 0.000 0.896 437 Q HN 0.346 nan 8.270 nan 0.000 0.434 438 K N 0.568 121.081 120.400 0.188 0.000 2.211 438 K HA -0.085 4.232 4.320 -0.004 0.000 0.204 438 K C 1.919 178.724 176.600 0.342 0.000 1.047 438 K CA 0.735 57.217 56.287 0.325 0.000 0.935 438 K CB -0.285 32.489 32.500 0.456 0.000 0.728 438 K HN 0.262 nan 8.250 nan 0.000 0.452 439 M N 0.226 120.018 119.600 0.320 0.000 2.229 439 M HA -0.147 4.331 4.480 -0.004 0.000 0.264 439 M C 1.639 178.018 176.300 0.132 0.000 1.063 439 M CA 1.414 56.870 55.300 0.260 0.000 1.114 439 M CB 0.028 32.748 32.600 0.200 0.000 1.387 439 M HN 0.039 nan 8.290 nan 0.000 0.420 440 T N 0.350 114.972 114.554 0.114 0.000 2.809 440 T HA -0.108 4.240 4.350 -0.004 0.000 0.260 440 T C 0.946 175.687 174.700 0.069 0.000 1.039 440 T CA 1.659 63.804 62.100 0.075 0.000 1.141 440 T CB -0.543 68.363 68.868 0.064 0.000 0.869 440 T HN 0.627 nan 8.240 nan 0.000 0.437 441 D N 1.027 121.484 120.400 0.094 0.000 2.378 441 D HA -0.002 4.636 4.640 -0.004 0.000 0.222 441 D C 1.829 178.136 176.300 0.011 0.000 0.980 441 D CA 0.403 54.452 54.000 0.081 0.000 0.907 441 D CB -0.485 40.397 40.800 0.138 0.000 0.899 441 D HN 0.305 nan 8.370 nan 0.000 0.527 442 L N -0.067 121.151 121.223 -0.009 0.000 2.044 442 L HA -0.000 4.338 4.340 -0.004 0.000 0.205 442 L C 2.630 179.458 176.870 -0.071 0.000 1.075 442 L CA 0.828 55.577 54.840 -0.153 0.000 0.747 442 L CB -0.156 41.849 42.059 -0.089 0.000 0.903 442 L HN -0.002 nan 8.230 nan 0.000 0.435 443 R N -0.526 119.975 120.500 0.001 0.000 2.127 443 R HA -0.232 4.106 4.340 -0.004 0.000 0.238 443 R C 2.158 178.479 176.300 0.034 0.000 1.134 443 R CA 1.275 57.396 56.100 0.035 0.000 0.975 443 R CB -0.251 30.079 30.300 0.050 0.000 0.865 443 R HN 0.299 nan 8.270 nan 0.000 0.447 444 Q N 1.193 121.003 119.800 0.017 0.000 2.083 444 Q HA -0.041 4.297 4.340 -0.004 0.000 0.198 444 Q C 1.863 177.863 176.000 0.001 0.000 0.969 444 Q CA 1.370 57.184 55.803 0.019 0.000 0.838 444 Q CB -0.058 28.693 28.738 0.023 0.000 0.900 444 Q HN 0.338 nan 8.270 nan 0.000 0.436 445 I N -0.576 119.964 120.570 -0.050 0.000 2.286 445 I HA -0.236 3.932 4.170 -0.004 0.000 0.248 445 I C 1.952 178.051 176.117 -0.031 0.000 1.115 445 I CA 0.767 62.005 61.300 -0.103 0.000 1.392 445 I CB -0.290 37.543 38.000 -0.277 0.000 1.065 445 I HN 0.053 nan 8.210 nan 0.000 0.418 446 V N 0.509 120.449 119.914 0.043 0.000 2.358 446 V HA -0.261 3.857 4.120 -0.004 0.000 0.246 446 V C 2.496 178.670 176.094 0.133 0.000 1.047 446 V CA 2.362 64.757 62.300 0.159 0.000 1.035 446 V CB -1.037 30.880 31.823 0.156 0.000 0.658 446 V HN 0.450 nan 8.190 nan 0.000 0.452 447 T N 0.058 114.662 114.554 0.082 0.000 2.580 447 T HA -0.277 4.071 4.350 -0.004 0.000 0.265 447 T C 1.818 176.543 174.700 0.042 0.000 1.063 447 T CA 2.104 64.243 62.100 0.066 0.000 1.170 447 T CB -0.386 68.519 68.868 0.061 0.000 0.863 447 T HN 0.591 nan 8.240 nan 0.000 0.418 448 E N -0.306 119.914 120.200 0.033 0.000 2.130 448 E HA -0.240 4.108 4.350 -0.004 0.000 0.196 448 E C 2.100 178.712 176.600 0.019 0.000 0.998 448 E CA 1.387 57.795 56.400 0.015 0.000 0.806 448 E CB -0.210 29.495 29.700 0.008 0.000 0.738 448 E HN 0.561 nan 8.360 nan 0.000 0.459 449 H N 0.214 119.256 119.070 -0.046 0.000 2.321 449 H HA -0.082 4.472 4.556 -0.004 0.000 0.300 449 H C 1.925 177.205 175.328 -0.080 0.000 1.087 449 H CA 1.570 57.597 56.048 -0.035 0.000 1.319 449 H CB -0.143 29.639 29.762 0.034 0.000 1.379 449 H HN -0.044 nan 8.280 nan 0.000 0.501 450 V N 0.821 120.654 119.914 -0.136 0.000 2.407 450 V HA -0.267 3.851 4.120 -0.004 0.000 0.248 450 V C 2.294 178.241 176.094 -0.246 0.000 1.055 450 V CA 2.045 64.177 62.300 -0.280 0.000 1.049 450 V CB -0.522 31.210 31.823 -0.151 0.000 0.662 450 V HN 0.525 nan 8.190 nan 0.000 0.455 451 Q N -0.483 119.232 119.800 -0.143 0.000 1.967 451 Q HA -0.237 4.101 4.340 -0.004 0.000 0.202 451 Q C 2.319 178.226 176.000 -0.155 0.000 0.985 451 Q CA 1.889 57.623 55.803 -0.116 0.000 0.839 451 Q CB -0.497 28.204 28.738 -0.062 0.000 0.906 451 Q HN 0.483 nan 8.270 nan 0.000 0.423 452 L N 0.821 121.954 121.223 -0.151 0.000 2.187 452 L HA -0.162 4.176 4.340 -0.004 0.000 0.213 452 L C 2.006 178.733 176.870 -0.238 0.000 1.100 452 L CA 1.247 55.988 54.840 -0.165 0.000 0.765 452 L CB -0.364 41.630 42.059 -0.110 0.000 0.904 452 L HN 0.220 nan 8.230 nan 0.000 0.437 453 L N -1.147 119.888 121.223 -0.314 0.000 2.217 453 L HA -0.142 4.196 4.340 -0.004 0.000 0.211 453 L C 2.317 179.016 176.870 -0.285 0.000 1.107 453 L CA 1.438 56.062 54.840 -0.360 0.000 0.783 453 L CB -0.357 41.339 42.059 -0.605 0.000 0.919 453 L HN 0.402 nan 8.230 nan 0.000 0.442 454 Q N -1.614 118.039 119.800 -0.245 0.000 2.331 454 Q HA -0.040 4.297 4.340 -0.004 0.000 0.203 454 Q C 2.077 177.979 176.000 -0.164 0.000 0.944 454 Q CA 1.030 56.724 55.803 -0.181 0.000 0.892 454 Q CB 0.118 28.768 28.738 -0.148 0.000 0.983 454 Q HN 0.426 nan 8.270 nan 0.000 0.482 455 V N 1.016 120.819 119.914 -0.186 0.000 2.548 455 V HA -0.198 3.920 4.120 -0.004 0.000 0.249 455 V C 2.022 177.973 176.094 -0.239 0.000 1.055 455 V CA 1.314 63.502 62.300 -0.186 0.000 1.065 455 V CB -0.343 31.367 31.823 -0.187 0.000 0.681 455 V HN 0.334 nan 8.190 nan 0.000 0.462 456 I N -0.422 119.965 120.570 -0.305 0.000 2.439 456 I HA -0.175 3.993 4.170 -0.004 0.000 0.251 456 I C 2.431 178.404 176.117 -0.239 0.000 1.139 456 I CA 1.277 62.340 61.300 -0.396 0.000 1.438 456 I CB -0.352 37.319 38.000 -0.548 0.000 1.085 456 I HN 0.281 nan 8.210 nan 0.000 0.427 457 K N 1.050 121.350 120.400 -0.166 0.000 1.973 457 K HA -0.069 4.249 4.320 -0.004 0.000 0.210 457 K C 0.890 177.440 176.600 -0.084 0.000 1.045 457 K CA 0.973 57.204 56.287 -0.093 0.000 0.937 457 K CB -0.057 32.400 32.500 -0.072 0.000 0.721 457 K HN 0.016 nan 8.250 nan 0.000 0.438 458 K N 1.475 121.820 120.400 -0.091 0.000 3.192 458 K HA 0.125 4.443 4.320 -0.004 0.000 0.269 458 K C 0.084 176.631 176.600 -0.088 0.000 1.270 458 K CA 0.339 56.581 56.287 -0.075 0.000 1.249 458 K CB 0.850 33.311 32.500 -0.064 0.000 1.528 458 K HN 0.211 nan 8.250 nan 0.000 0.360 459 T N -1.453 113.039 114.554 -0.103 0.000 3.853 459 T HA 0.003 4.351 4.350 -0.004 0.000 0.296 459 T C -0.409 174.230 174.700 -0.102 0.000 0.928 459 T CA -0.267 61.765 62.100 -0.112 0.000 1.190 459 T CB 0.625 69.395 68.868 -0.163 0.000 1.066 459 T HN 0.064 nan 8.240 nan 0.000 0.458 460 E N 2.809 122.934 120.200 -0.125 0.000 2.081 460 E HA 0.547 4.895 4.350 -0.004 0.000 0.276 460 E C -0.829 175.754 176.600 -0.028 0.000 0.950 460 E CA 0.171 56.527 56.400 -0.073 0.000 0.776 460 E CB 1.372 31.012 29.700 -0.101 0.000 1.094 460 E HN 0.337 nan 8.360 nan 0.000 0.402 461 T N 1.646 116.195 114.554 -0.008 0.000 2.841 461 T HA 0.238 4.586 4.350 -0.004 0.000 0.276 461 T C -0.592 174.118 174.700 0.017 0.000 1.003 461 T CA -0.620 61.482 62.100 0.004 0.000 0.995 461 T CB 0.466 69.331 68.868 -0.005 0.000 1.260 461 T HN 0.411 nan 8.240 nan 0.000 0.581 462 D N 0.341 120.751 120.400 0.018 0.000 2.800 462 D HA -0.103 4.535 4.640 -0.004 0.000 0.232 462 D C -0.588 175.730 176.300 0.029 0.000 1.137 462 D CA 0.608 54.620 54.000 0.020 0.000 0.718 462 D CB -0.649 40.159 40.800 0.014 0.000 1.084 462 D HN 0.262 nan 8.370 nan 0.000 0.432 463 M N 0.757 120.382 119.600 0.042 0.000 2.319 463 M HA 0.219 4.697 4.480 -0.004 0.000 0.265 463 M C -1.417 174.930 176.300 0.079 0.000 1.038 463 M CA -0.358 54.980 55.300 0.064 0.000 0.946 463 M CB 1.660 34.307 32.600 0.079 0.000 1.984 463 M HN 0.008 nan 8.290 nan 0.000 0.482 464 S N 4.485 120.232 115.700 0.079 0.000 2.509 464 S HA 0.849 5.317 4.470 -0.004 0.000 0.297 464 S C -0.766 173.890 174.600 0.093 0.000 1.118 464 S CA -0.818 57.426 58.200 0.073 0.000 1.074 464 S CB 1.893 65.118 63.200 0.043 0.000 1.038 464 S HN 0.605 nan 8.310 nan 0.000 0.498 465 L N 3.766 125.055 121.223 0.110 0.000 2.292 465 L HA 0.362 4.700 4.340 -0.004 0.000 0.284 465 L C 0.945 177.872 176.870 0.094 0.000 1.065 465 L CA -0.453 54.471 54.840 0.140 0.000 0.806 465 L CB 0.395 42.577 42.059 0.205 0.000 1.175 465 L HN 0.786 nan 8.230 nan 0.000 0.431 466 H N 6.074 125.114 119.070 -0.050 0.000 3.094 466 H HA -0.010 4.544 4.556 -0.003 0.000 0.320 466 H C -1.628 173.699 175.328 -0.003 0.000 1.000 466 H CA -0.990 55.028 56.048 -0.050 0.000 1.413 466 H CB 1.205 30.890 29.762 -0.128 0.000 1.405 466 H HN 0.463 nan 8.280 nan 0.000 0.586 467 P HA -0.209 nan 4.420 nan 0.000 0.216 467 P C 2.024 179.389 177.300 0.108 0.000 1.153 467 P CA 0.903 64.006 63.100 0.004 0.000 0.858 467 P CB 0.413 32.054 31.700 -0.098 0.000 0.789 468 L N -0.944 120.455 121.223 0.293 0.000 2.046 468 L HA -0.137 4.200 4.340 -0.004 0.000 0.208 468 L C 2.765 179.637 176.870 0.003 0.000 1.077 468 L CA 1.314 56.247 54.840 0.155 0.000 0.747 468 L CB -0.559 41.609 42.059 0.182 0.000 0.896 468 L HN -0.093 nan 8.230 nan 0.000 0.432 469 L N -0.833 120.388 121.223 -0.003 0.000 2.056 469 L HA -0.248 4.090 4.340 -0.004 0.000 0.207 469 L C 2.555 179.178 176.870 -0.412 0.000 1.078 469 L CA 1.238 55.900 54.840 -0.296 0.000 0.749 469 L CB -0.453 41.489 42.059 -0.195 0.000 0.901 469 L HN 0.396 nan 8.230 nan 0.000 0.433 470 Q N 0.017 119.787 119.800 -0.050 0.000 2.291 470 Q HA -0.247 4.090 4.340 -0.004 0.000 0.206 470 Q C 1.898 177.887 176.000 -0.019 0.000 0.976 470 Q CA 1.235 57.078 55.803 0.065 0.000 0.875 470 Q CB 0.222 29.023 28.738 0.106 0.000 0.927 470 Q HN 0.323 nan 8.270 nan 0.000 0.450 471 E N 0.149 120.307 120.200 -0.069 0.000 2.152 471 E HA -0.085 4.263 4.350 -0.004 0.000 0.192 471 E C 1.572 178.098 176.600 -0.124 0.000 0.983 471 E CA 0.927 57.287 56.400 -0.067 0.000 0.818 471 E CB 0.067 29.738 29.700 -0.048 0.000 0.758 471 E HN 0.441 nan 8.360 nan 0.000 0.467 472 I N -0.542 119.894 120.570 -0.223 0.000 2.277 472 I HA -0.211 3.957 4.170 -0.004 0.000 0.243 472 I C 1.516 177.491 176.117 -0.237 0.000 1.094 472 I CA 0.666 61.793 61.300 -0.288 0.000 1.393 472 I CB -0.265 37.524 38.000 -0.352 0.000 1.078 472 I HN 0.137 nan 8.210 nan 0.000 0.417 473 Y N 1.737 121.947 120.300 -0.150 0.000 2.256 473 Y HA -0.198 4.349 4.550 -0.004 0.000 0.288 473 Y C 2.449 178.228 175.900 -0.201 0.000 1.155 473 Y CA 0.734 58.728 58.100 -0.176 0.000 1.203 473 Y CB -0.950 37.441 38.460 -0.115 0.000 0.980 473 Y HN 0.111 nan 8.280 nan 0.000 0.530 474 K N -0.151 120.242 120.400 -0.012 0.000 2.063 474 K HA -0.152 4.166 4.320 -0.004 0.000 0.208 474 K C 0.510 177.018 176.600 -0.153 0.000 1.048 474 K CA 1.602 57.846 56.287 -0.072 0.000 0.928 474 K CB -0.169 32.309 32.500 -0.037 0.000 0.713 474 K HN 0.306 nan 8.250 nan 0.000 0.442 475 D N 0.642 120.957 120.400 -0.142 0.000 2.561 475 D HA 0.123 4.760 4.640 -0.004 0.000 0.232 475 D C -0.229 175.991 176.300 -0.134 0.000 1.198 475 D CA 0.345 54.285 54.000 -0.101 0.000 0.826 475 D CB 0.173 40.940 40.800 -0.057 0.000 0.992 475 D HN 0.105 nan 8.370 nan 0.000 0.490 476 L N 0.203 121.248 121.223 -0.298 0.000 2.381 476 L HA 0.449 4.787 4.340 -0.004 0.000 0.268 476 L C -0.871 175.734 176.870 -0.442 0.000 0.997 476 L CA -0.935 53.791 54.840 -0.190 0.000 0.818 476 L CB 1.659 43.665 42.059 -0.088 0.000 1.310 476 L HN -0.121 nan 8.230 nan 0.000 0.416 477 Y N 0.000 120.333 120.300 0.056 0.000 2.660 477 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 477 Y CA 0.000 58.121 58.100 0.035 0.000 1.940 477 Y CB 0.000 38.484 38.460 0.041 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758