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 2ewp_1_A DATA FIRST_RESID 233 DATA SEQUENCE PYNKIVSHLL VAEPEKIYAM PDPTVPDSDI KALTTLCDLA DRELVVIIGW DATA SEQUENCE AKHIPGFSTL SLADQMSLLQ SAWMEILILG VVYRSLSFED ELVYADDYIM DATA SEQUENCE DEDQSKLAGL LDLNNAILQL VKKYKSMKLE KEEFVTLKAI ALANSDSMHI DATA SEQUENCE EDVEAVQKLQ DVLHEALQDY EAGQHMEDPR RAGKMLMTLP LLRQTSTKAV DATA SEQUENCE QHFYNIKLEG KVPMHKLFLE MLEA 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 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P C 0.000 177.330 177.300 0.050 0.000 1.155 233 P CA 0.000 63.046 63.100 -0.090 0.000 0.800 233 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 234 Y N 1.335 121.671 120.300 0.060 0.000 2.457 234 Y HA 0.093 4.643 4.550 0.001 0.000 0.341 234 Y C 1.884 177.827 175.900 0.073 0.000 1.240 234 Y CA -0.661 57.497 58.100 0.098 0.000 1.437 234 Y CB 0.806 39.344 38.460 0.130 0.000 1.328 234 Y HN 0.474 nan 8.280 nan 0.000 0.588 235 N N 0.955 119.810 118.700 0.259 0.000 2.416 235 N HA -0.001 4.739 4.740 0.001 0.000 0.246 235 N C 0.100 175.688 175.510 0.131 0.000 1.260 235 N CA -0.312 52.825 53.050 0.145 0.000 0.897 235 N CB 0.681 39.231 38.487 0.104 0.000 1.110 235 N HN 0.548 nan 8.380 nan 0.000 0.439 236 K N 0.563 121.013 120.400 0.084 0.000 2.209 236 K HA -0.010 4.310 4.320 0.001 0.000 0.204 236 K C 1.401 178.046 176.600 0.075 0.000 1.048 236 K CA 0.952 57.283 56.287 0.073 0.000 0.940 236 K CB -0.243 32.275 32.500 0.029 0.000 0.729 236 K HN 0.578 nan 8.250 nan 0.000 0.451 237 I N 0.042 120.639 120.570 0.046 0.000 2.202 237 I HA -0.264 3.906 4.170 0.001 0.000 0.242 237 I C 2.066 178.212 176.117 0.049 0.000 1.091 237 I CA 0.921 62.241 61.300 0.034 0.000 1.368 237 I CB -0.118 37.883 38.000 0.001 0.000 1.058 237 I HN -0.088 nan 8.210 nan 0.000 0.410 238 V N 0.814 120.739 119.914 0.019 0.000 2.295 238 V HA -0.291 3.830 4.120 0.001 0.000 0.246 238 V C 2.626 178.724 176.094 0.008 0.000 1.049 238 V CA 2.325 64.593 62.300 -0.054 0.000 1.024 238 V CB -0.895 30.831 31.823 -0.161 0.000 0.648 238 V HN 0.614 nan 8.190 nan 0.000 0.447 239 S N -0.505 115.262 115.700 0.112 0.000 2.402 239 S HA -0.283 4.188 4.470 0.001 0.000 0.229 239 S C 1.930 176.592 174.600 0.103 0.000 1.021 239 S CA 1.716 60.008 58.200 0.154 0.000 0.974 239 S CB -0.702 62.618 63.200 0.200 0.000 0.800 239 S HN 0.761 nan 8.310 nan 0.000 0.484 240 H N 1.582 120.659 119.070 0.012 0.000 2.353 240 H HA 0.170 4.726 4.556 0.000 0.000 0.300 240 H C 1.851 177.160 175.328 -0.031 0.000 1.090 240 H CA 1.798 57.836 56.048 -0.017 0.000 1.327 240 H CB -0.385 29.362 29.762 -0.024 0.000 1.383 240 H HN 0.334 nan 8.280 nan 0.000 0.508 241 L N -0.320 120.914 121.223 0.017 0.000 2.093 241 L HA -0.153 4.187 4.340 0.001 0.000 0.208 241 L C 2.360 179.212 176.870 -0.029 0.000 1.085 241 L CA 0.784 55.612 54.840 -0.019 0.000 0.755 241 L CB -0.323 41.729 42.059 -0.011 0.000 0.904 241 L HN 0.327 nan 8.230 nan 0.000 0.435 242 L N -0.475 120.727 121.223 -0.035 0.000 2.017 242 L HA -0.190 4.150 4.340 0.001 0.000 0.208 242 L C 2.652 179.501 176.870 -0.035 0.000 1.073 242 L CA 1.383 56.209 54.840 -0.023 0.000 0.745 242 L CB -0.699 41.371 42.059 0.019 0.000 0.894 242 L HN 0.252 nan 8.230 nan 0.000 0.432 243 V N -2.748 117.120 119.914 -0.077 0.000 2.515 243 V HA -0.122 3.999 4.120 0.001 0.000 0.250 243 V C 2.423 178.416 176.094 -0.168 0.000 1.058 243 V CA 1.524 63.753 62.300 -0.118 0.000 1.064 243 V CB -1.079 30.656 31.823 -0.147 0.000 0.675 243 V HN 0.307 nan 8.190 nan 0.000 0.461 244 A N 0.353 123.044 122.820 -0.215 0.000 2.119 244 A HA 0.009 4.329 4.320 0.001 0.000 0.217 244 A C 1.370 179.016 177.584 0.103 0.000 1.153 244 A CA 0.779 52.727 52.037 -0.149 0.000 0.692 244 A CB -0.582 18.304 19.000 -0.190 0.000 0.799 244 A HN 0.670 nan 8.150 nan 0.000 0.458 245 E N 1.688 121.934 120.200 0.076 0.000 2.606 245 E HA 0.170 4.520 4.350 0.001 0.000 0.248 245 E C -2.300 174.309 176.600 0.015 0.000 1.005 245 E CA -1.491 54.933 56.400 0.041 0.000 0.946 245 E CB 0.045 29.740 29.700 -0.008 0.000 0.928 245 E HN 0.278 nan 8.360 nan 0.000 0.494 246 P HA 0.034 nan 4.420 nan 0.000 0.270 246 P C -0.440 176.853 177.300 -0.012 0.000 1.223 246 P CA -0.120 62.978 63.100 -0.002 0.000 0.785 246 P CB 0.512 32.196 31.700 -0.026 0.000 0.923 247 E N 1.014 121.212 120.200 -0.004 0.000 2.409 247 E HA 0.061 4.411 4.350 0.001 0.000 0.257 247 E C 0.082 176.653 176.600 -0.049 0.000 1.150 247 E CA -0.142 56.253 56.400 -0.008 0.000 0.942 247 E CB 0.423 30.130 29.700 0.012 0.000 0.979 247 E HN 0.333 nan 8.360 nan 0.000 0.447 248 K N 1.049 121.402 120.400 -0.079 0.000 2.489 248 K HA 0.114 4.435 4.320 0.001 0.000 0.278 248 K C 0.069 176.467 176.600 -0.336 0.000 1.000 248 K CA 0.460 56.617 56.287 -0.217 0.000 1.012 248 K CB 0.252 32.592 32.500 -0.267 0.000 0.903 248 K HN 0.306 nan 8.250 nan 0.000 0.485 249 I N 2.681 123.011 120.570 -0.399 0.000 2.569 249 I HA 0.271 4.441 4.170 0.001 0.000 0.296 249 I C -0.872 174.962 176.117 -0.472 0.000 1.028 249 I CA -0.986 60.120 61.300 -0.322 0.000 1.082 249 I CB 1.189 39.120 38.000 -0.114 0.000 1.264 249 I HN 0.413 nan 8.210 nan 0.000 0.429 250 Y N 2.789 123.104 120.300 0.025 0.000 2.446 250 Y HA 0.540 5.090 4.550 0.001 0.000 0.338 250 Y C 0.860 176.756 175.900 -0.006 0.000 1.055 250 Y CA -0.668 57.446 58.100 0.023 0.000 1.101 250 Y CB 1.813 40.285 38.460 0.020 0.000 1.221 250 Y HN 0.595 nan 8.280 nan 0.000 0.460 251 A N 1.707 124.605 122.820 0.130 0.000 1.935 251 A HA 0.070 4.390 4.320 0.001 0.000 0.214 251 A C 0.892 178.424 177.584 -0.087 0.000 1.178 251 A CA 0.403 52.408 52.037 -0.054 0.000 0.640 251 A CB -0.543 18.328 19.000 -0.215 0.000 0.825 251 A HN 0.929 nan 8.150 nan 0.000 0.447 252 M N -0.101 119.494 119.600 -0.007 0.000 2.516 252 M HA -0.107 4.373 4.480 0.001 0.000 0.183 252 M C -2.286 173.968 176.300 -0.077 0.000 0.928 252 M CA 0.042 55.329 55.300 -0.020 0.000 0.573 252 M CB -1.664 30.937 32.600 0.001 0.000 1.126 252 M HN 0.287 nan 8.290 nan 0.000 0.859 253 P HA 0.043 nan 4.420 nan 0.000 0.268 253 P C -0.309 176.967 177.300 -0.040 0.000 1.208 253 P CA 0.132 63.166 63.100 -0.110 0.000 0.777 253 P CB 0.496 32.152 31.700 -0.073 0.000 0.875 254 D N 2.912 123.290 120.400 -0.037 0.000 2.339 254 D HA 0.060 4.700 4.640 0.001 0.000 0.256 254 D C -1.258 175.040 176.300 -0.003 0.000 1.214 254 D CA -2.066 51.922 54.000 -0.019 0.000 0.877 254 D CB 0.686 41.473 40.800 -0.022 0.000 1.111 254 D HN 0.177 nan 8.370 nan 0.000 0.478 255 P HA -0.091 nan 4.420 nan 0.000 0.229 255 P C 1.075 178.379 177.300 0.008 0.000 1.160 255 P CA 0.847 63.953 63.100 0.010 0.000 0.777 255 P CB -0.011 31.693 31.700 0.007 0.000 0.814 256 T N -3.344 111.212 114.554 0.003 0.000 3.088 256 T HA 0.084 4.434 4.350 0.001 0.000 0.259 256 T C 0.759 175.461 174.700 0.003 0.000 1.122 256 T CA 0.033 62.135 62.100 0.002 0.000 1.095 256 T CB -0.708 68.159 68.868 -0.002 0.000 0.930 256 T HN -0.183 nan 8.240 nan 0.000 0.508 257 V N 3.880 123.797 119.914 0.004 0.000 2.407 257 V HA 0.388 4.509 4.120 0.001 0.000 0.278 257 V C -2.286 173.815 176.094 0.012 0.000 1.037 257 V CA -2.279 60.024 62.300 0.005 0.000 0.900 257 V CB 1.240 33.063 31.823 0.000 0.000 0.983 257 V HN 0.258 nan 8.190 nan 0.000 0.459 258 P HA 0.115 nan 4.420 nan 0.000 0.268 258 P C -0.558 176.755 177.300 0.020 0.000 1.204 258 P CA -0.307 62.802 63.100 0.015 0.000 0.768 258 P CB 0.316 32.023 31.700 0.011 0.000 0.842 259 D N 1.389 121.805 120.400 0.027 0.000 2.487 259 D HA 0.170 4.810 4.640 0.001 0.000 0.243 259 D C 0.652 176.969 176.300 0.028 0.000 1.154 259 D CA 0.977 54.999 54.000 0.036 0.000 0.876 259 D CB 0.210 41.032 40.800 0.038 0.000 1.161 259 D HN 0.420 nan 8.370 nan 0.000 0.478 260 S N 0.523 116.242 115.700 0.032 0.000 2.672 260 S HA 0.231 4.702 4.470 0.001 0.000 0.271 260 S C 0.620 175.239 174.600 0.031 0.000 1.171 260 S CA -0.751 57.464 58.200 0.025 0.000 0.817 260 S CB 1.611 64.822 63.200 0.017 0.000 1.150 260 S HN 0.323 nan 8.310 nan 0.000 0.478 261 D N 0.884 121.301 120.400 0.027 0.000 2.144 261 D HA -0.105 4.536 4.640 0.001 0.000 0.200 261 D C 1.755 178.070 176.300 0.024 0.000 0.978 261 D CA 1.122 55.141 54.000 0.032 0.000 0.833 261 D CB -0.555 40.264 40.800 0.031 0.000 0.961 261 D HN 0.555 nan 8.370 nan 0.000 0.470 262 I N 0.638 121.216 120.570 0.013 0.000 2.252 262 I HA -0.207 3.963 4.170 0.001 0.000 0.245 262 I C 2.798 178.914 176.117 -0.002 0.000 1.102 262 I CA 0.929 62.229 61.300 0.001 0.000 1.385 262 I CB -0.266 37.732 38.000 -0.004 0.000 1.064 262 I HN -0.050 nan 8.210 nan 0.000 0.414 263 K N 1.270 121.675 120.400 0.008 0.000 2.032 263 K HA -0.222 4.098 4.320 0.001 0.000 0.209 263 K C 2.209 178.816 176.600 0.011 0.000 1.048 263 K CA 1.660 57.952 56.287 0.007 0.000 0.927 263 K CB -0.118 32.397 32.500 0.026 0.000 0.712 263 K HN 0.312 nan 8.250 nan 0.000 0.441 264 A N 1.227 124.078 122.820 0.051 0.000 1.877 264 A HA -0.117 4.203 4.320 0.001 0.000 0.216 264 A C 2.124 179.714 177.584 0.011 0.000 1.186 264 A CA 1.258 53.351 52.037 0.095 0.000 0.620 264 A CB -0.572 18.497 19.000 0.115 0.000 0.822 264 A HN 0.302 nan 8.150 nan 0.000 0.443 265 L N -0.724 120.500 121.223 0.001 0.000 2.093 265 L HA -0.147 4.193 4.340 0.001 0.000 0.208 265 L C 2.776 179.620 176.870 -0.043 0.000 1.085 265 L CA 1.659 56.489 54.840 -0.017 0.000 0.755 265 L CB -1.022 41.030 42.059 -0.011 0.000 0.904 265 L HN 0.343 nan 8.230 nan 0.000 0.435 266 T N -0.964 113.561 114.554 -0.049 0.000 2.652 266 T HA -0.187 4.163 4.350 0.001 0.000 0.267 266 T C 1.914 176.553 174.700 -0.102 0.000 1.039 266 T CA 2.037 64.100 62.100 -0.062 0.000 1.153 266 T CB -0.393 68.443 68.868 -0.052 0.000 0.863 266 T HN 0.359 nan 8.240 nan 0.000 0.428 267 T N 2.655 117.114 114.554 -0.158 0.000 2.684 267 T HA 0.005 4.355 4.350 0.001 0.000 0.267 267 T C 2.029 176.557 174.700 -0.286 0.000 1.036 267 T CA 0.955 62.880 62.100 -0.292 0.000 1.148 267 T CB -0.551 67.975 68.868 -0.569 0.000 0.863 267 T HN 0.237 nan 8.240 nan 0.000 0.436 268 L N 0.405 121.488 121.223 -0.234 0.000 2.046 268 L HA -0.127 4.213 4.340 0.001 0.000 0.208 268 L C 2.959 179.785 176.870 -0.074 0.000 1.077 268 L CA 0.951 55.684 54.840 -0.178 0.000 0.747 268 L CB -0.783 41.178 42.059 -0.163 0.000 0.896 268 L HN 0.395 nan 8.230 nan 0.000 0.432 269 C N -0.022 119.251 119.300 -0.045 0.000 2.413 269 C HA -0.178 4.282 4.460 0.001 0.000 0.276 269 C C 2.446 177.421 174.990 -0.024 0.000 1.236 269 C CA 0.733 59.748 59.018 -0.005 0.000 1.735 269 C CB -0.819 26.916 27.740 -0.009 0.000 2.031 269 C HN 0.555 nan 8.230 nan 0.000 0.474 270 D N 0.563 120.930 120.400 -0.055 0.000 2.123 270 D HA -0.120 4.520 4.640 0.001 0.000 0.196 270 D C 1.881 178.156 176.300 -0.041 0.000 0.992 270 D CA 0.926 54.895 54.000 -0.052 0.000 0.833 270 D CB -0.608 40.148 40.800 -0.074 0.000 0.954 270 D HN 0.335 nan 8.370 nan 0.000 0.455 271 L N 0.833 122.021 121.223 -0.059 0.000 1.994 271 L HA -0.065 4.276 4.340 0.001 0.000 0.208 271 L C 2.100 178.975 176.870 0.007 0.000 1.071 271 L CA 2.011 56.833 54.840 -0.030 0.000 0.745 271 L CB -0.984 41.047 42.059 -0.047 0.000 0.892 271 L HN -0.000 nan 8.230 nan 0.000 0.431 272 A N -0.728 122.104 122.820 0.020 0.000 1.908 272 A HA -0.237 4.083 4.320 0.001 0.000 0.218 272 A C 1.998 179.602 177.584 0.032 0.000 1.181 272 A CA 1.932 54.002 52.037 0.055 0.000 0.627 272 A CB -0.967 18.084 19.000 0.085 0.000 0.818 272 A HN 0.562 nan 8.150 nan 0.000 0.445 273 D N -0.486 119.918 120.400 0.006 0.000 2.123 273 D HA -0.147 4.493 4.640 0.001 0.000 0.196 273 D C 2.185 178.489 176.300 0.007 0.000 0.992 273 D CA 1.266 55.261 54.000 -0.009 0.000 0.833 273 D CB -0.360 40.429 40.800 -0.019 0.000 0.954 273 D HN 0.457 nan 8.370 nan 0.000 0.455 274 R N 0.541 121.047 120.500 0.009 0.000 2.081 274 R HA -0.081 4.260 4.340 0.001 0.000 0.235 274 R C 2.243 178.555 176.300 0.021 0.000 1.131 274 R CA 0.987 57.096 56.100 0.016 0.000 0.960 274 R CB -0.132 30.177 30.300 0.015 0.000 0.856 274 R HN 0.357 nan 8.270 nan 0.000 0.436 275 E N 0.658 120.872 120.200 0.023 0.000 2.072 275 E HA -0.167 4.183 4.350 0.001 0.000 0.191 275 E C 2.102 178.726 176.600 0.041 0.000 0.985 275 E CA 0.936 57.351 56.400 0.024 0.000 0.801 275 E CB -0.088 29.632 29.700 0.033 0.000 0.750 275 E HN 0.283 nan 8.360 nan 0.000 0.452 276 L N 0.670 121.931 121.223 0.063 0.000 2.083 276 L HA -0.185 4.156 4.340 0.001 0.000 0.209 276 L C 2.471 179.398 176.870 0.095 0.000 1.083 276 L CA 0.583 55.484 54.840 0.101 0.000 0.752 276 L CB -0.349 41.773 42.059 0.105 0.000 0.899 276 L HN 0.042 nan 8.230 nan 0.000 0.433 277 V N -0.069 119.884 119.914 0.066 0.000 2.287 277 V HA -0.272 3.848 4.120 0.001 0.000 0.248 277 V C 2.425 178.559 176.094 0.067 0.000 1.053 277 V CA 2.082 64.419 62.300 0.062 0.000 1.027 277 V CB -0.473 31.376 31.823 0.043 0.000 0.646 277 V HN 0.492 nan 8.190 nan 0.000 0.447 278 V N -2.356 117.593 119.914 0.059 0.000 2.951 278 V HA -0.018 4.102 4.120 0.001 0.000 0.255 278 V C 2.052 178.209 176.094 0.105 0.000 1.088 278 V CA 1.321 63.664 62.300 0.072 0.000 1.109 278 V CB -0.628 31.220 31.823 0.042 0.000 0.724 278 V HN 0.435 nan 8.190 nan 0.000 0.471 279 I N 0.112 120.729 120.570 0.077 0.000 2.252 279 I HA -0.137 4.034 4.170 0.001 0.000 0.245 279 I C 2.475 178.712 176.117 0.200 0.000 1.102 279 I CA 1.892 63.260 61.300 0.114 0.000 1.385 279 I CB -0.201 37.826 38.000 0.045 0.000 1.064 279 I HN 0.235 nan 8.210 nan 0.000 0.414 280 I N 0.754 121.383 120.570 0.098 0.000 2.226 280 I HA -0.226 3.945 4.170 0.001 0.000 0.245 280 I C 2.627 178.757 176.117 0.023 0.000 1.100 280 I CA 1.748 63.070 61.300 0.037 0.000 1.374 280 I CB -0.724 37.302 38.000 0.044 0.000 1.057 280 I HN 0.225 nan 8.210 nan 0.000 0.413 281 G N -0.227 108.611 108.800 0.064 0.000 2.440 281 G HA2 -0.330 3.631 3.960 0.001 0.000 0.218 281 G HA3 -0.330 3.631 3.960 0.001 0.000 0.218 281 G C 1.446 176.384 174.900 0.062 0.000 1.154 281 G CA 0.774 45.899 45.100 0.043 0.000 0.767 281 G HN 0.583 nan 8.290 nan 0.000 0.552 282 W N 1.835 123.112 121.300 -0.038 0.000 2.355 282 W HA 0.086 4.746 4.660 0.001 0.000 0.309 282 W C 2.647 179.082 176.519 -0.141 0.000 1.206 282 W CA 2.196 59.529 57.345 -0.020 0.000 1.284 282 W CB -0.256 29.165 29.460 -0.065 0.000 1.145 282 W HN 0.243 nan 8.180 nan 0.000 0.502 283 A N 1.003 123.595 122.820 -0.379 0.000 1.948 283 A HA -0.238 4.083 4.320 0.001 0.000 0.220 283 A C 1.944 179.035 177.584 -0.822 0.000 1.177 283 A CA 1.956 53.386 52.037 -1.010 0.000 0.636 283 A CB -0.750 17.601 19.000 -1.082 0.000 0.815 283 A HN 0.353 nan 8.150 nan 0.000 0.449 284 K N -0.714 119.440 120.400 -0.410 0.000 2.504 284 K HA -0.044 4.276 4.320 0.001 0.000 0.195 284 K C 0.691 177.096 176.600 -0.326 0.000 1.036 284 K CA 0.618 56.783 56.287 -0.203 0.000 0.984 284 K CB -0.117 32.261 32.500 -0.203 0.000 0.788 284 K HN 0.648 nan 8.250 nan 0.000 0.488 285 H N -0.098 118.876 119.070 -0.161 0.000 2.586 285 H HA 0.221 4.779 4.556 0.002 0.000 0.273 285 H C 0.456 175.730 175.328 -0.089 0.000 0.997 285 H CA -0.153 55.855 56.048 -0.068 0.000 1.177 285 H CB 0.356 30.046 29.762 -0.120 0.000 1.471 285 H HN 0.027 nan 8.280 nan 0.000 0.538 286 I N 3.908 124.337 120.570 -0.235 0.000 2.436 286 I HA 0.086 4.256 4.170 0.001 0.000 0.289 286 I C -2.084 173.994 176.117 -0.065 0.000 1.083 286 I CA -1.727 59.431 61.300 -0.236 0.000 1.372 286 I CB 0.825 38.545 38.000 -0.466 0.000 1.408 286 I HN -0.237 nan 8.210 nan 0.000 0.516 287 P HA 0.042 nan 4.420 nan 0.000 0.263 287 P C 0.847 178.130 177.300 -0.029 0.000 1.195 287 P CA 0.717 63.773 63.100 -0.074 0.000 0.762 287 P CB 0.685 32.298 31.700 -0.144 0.000 0.799 288 G N 2.807 111.600 108.800 -0.012 0.000 2.313 288 G HA2 -0.359 3.601 3.960 0.001 0.000 0.215 288 G HA3 -0.359 3.601 3.960 0.001 0.000 0.215 288 G C 0.910 175.814 174.900 0.007 0.000 1.023 288 G CA 0.136 45.232 45.100 -0.008 0.000 0.626 288 G HN 0.482 nan 8.290 nan 0.000 0.503 289 F N 3.048 122.936 119.950 -0.104 0.000 2.102 289 F HA 0.011 4.543 4.527 0.007 0.000 0.298 289 F C 2.861 178.603 175.800 -0.097 0.000 1.105 289 F CA 2.815 60.748 58.000 -0.111 0.000 1.239 289 F CB -0.109 38.794 39.000 -0.162 0.000 0.991 289 F HN 0.429 nan 8.300 nan 0.000 0.474 290 S N -1.441 114.292 115.700 0.054 0.000 2.515 290 S HA -0.129 4.341 4.470 0.001 0.000 0.231 290 S C 1.652 176.196 174.600 -0.094 0.000 0.987 290 S CA 1.075 59.261 58.200 -0.023 0.000 0.936 290 S CB -1.240 61.968 63.200 0.014 0.000 0.766 290 S HN 0.535 nan 8.310 nan 0.000 0.528 291 T N -0.394 114.102 114.554 -0.096 0.000 3.086 291 T HA 0.422 4.772 4.350 0.001 0.000 0.250 291 T C 0.533 175.162 174.700 -0.119 0.000 1.074 291 T CA -0.499 61.548 62.100 -0.088 0.000 0.988 291 T CB -0.458 68.376 68.868 -0.058 0.000 0.988 291 T HN 0.310 nan 8.240 nan 0.000 0.530 292 L N 2.795 123.901 121.223 -0.194 0.000 2.466 292 L HA 0.390 4.730 4.340 0.001 0.000 0.257 292 L C 1.060 177.814 176.870 -0.194 0.000 1.189 292 L CA -0.929 53.784 54.840 -0.211 0.000 0.813 292 L CB 0.446 42.307 42.059 -0.331 0.000 1.118 292 L HN 0.293 nan 8.230 nan 0.000 0.471 293 S N 0.653 116.266 115.700 -0.144 0.000 2.573 293 S HA 0.008 4.478 4.470 0.001 0.000 0.277 293 S C 0.872 175.393 174.600 -0.133 0.000 1.346 293 S CA -0.628 57.507 58.200 -0.109 0.000 1.034 293 S CB 0.775 63.934 63.200 -0.068 0.000 0.879 293 S HN 0.564 nan 8.310 nan 0.000 0.528 294 L N 2.470 123.639 121.223 -0.091 0.000 2.043 294 L HA -0.069 4.271 4.340 0.001 0.000 0.212 294 L C 2.603 179.441 176.870 -0.054 0.000 1.075 294 L CA 2.529 57.324 54.840 -0.075 0.000 0.752 294 L CB -1.619 40.417 42.059 -0.038 0.000 0.891 294 L HN 0.957 nan 8.230 nan 0.000 0.432 295 A N -0.803 122.001 122.820 -0.026 0.000 1.892 295 A HA -0.271 4.049 4.320 0.001 0.000 0.218 295 A C 2.064 179.648 177.584 -0.000 0.000 1.188 295 A CA 2.176 54.220 52.037 0.011 0.000 0.631 295 A CB -0.960 18.050 19.000 0.017 0.000 0.822 295 A HN 0.569 nan 8.150 nan 0.000 0.447 296 D N -0.727 119.640 120.400 -0.054 0.000 2.149 296 D HA -0.101 4.540 4.640 0.001 0.000 0.201 296 D C 2.284 178.502 176.300 -0.136 0.000 0.972 296 D CA 1.286 55.241 54.000 -0.074 0.000 0.835 296 D CB -0.425 40.312 40.800 -0.106 0.000 0.966 296 D HN 0.640 nan 8.370 nan 0.000 0.476 297 Q N -0.246 119.387 119.800 -0.277 0.000 2.096 297 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 297 Q C 2.119 178.121 176.000 0.004 0.000 0.982 297 Q CA 1.248 56.824 55.803 -0.378 0.000 0.850 297 Q CB -0.153 28.309 28.738 -0.460 0.000 0.901 297 Q HN 0.198 nan 8.270 nan 0.000 0.422 298 M N 0.324 119.925 119.600 0.001 0.000 2.099 298 M HA -0.139 4.341 4.480 0.001 0.000 0.262 298 M C 2.103 178.478 176.300 0.125 0.000 1.067 298 M CA 1.585 56.920 55.300 0.059 0.000 1.124 298 M CB -0.093 32.547 32.600 0.067 0.000 1.353 298 M HN -0.018 nan 8.290 nan 0.000 0.410 299 S N 0.423 116.199 115.700 0.128 0.000 2.359 299 S HA -0.143 4.328 4.470 0.001 0.000 0.224 299 S C 1.835 176.526 174.600 0.153 0.000 1.035 299 S CA 1.621 59.917 58.200 0.161 0.000 1.018 299 S CB -0.673 62.610 63.200 0.138 0.000 0.876 299 S HN 0.513 nan 8.310 nan 0.000 0.448 300 L N 0.775 122.078 121.223 0.134 0.000 2.046 300 L HA -0.091 4.249 4.340 0.001 0.000 0.208 300 L C 2.286 179.245 176.870 0.148 0.000 1.077 300 L CA 1.104 56.041 54.840 0.160 0.000 0.747 300 L CB -0.602 41.605 42.059 0.248 0.000 0.896 300 L HN 0.293 nan 8.230 nan 0.000 0.432 301 L N -0.855 120.428 121.223 0.100 0.000 2.093 301 L HA -0.206 4.135 4.340 0.001 0.000 0.208 301 L C 2.627 179.549 176.870 0.086 0.000 1.085 301 L CA 0.946 55.741 54.840 -0.075 0.000 0.755 301 L CB -0.335 41.450 42.059 -0.457 0.000 0.904 301 L HN 0.254 nan 8.230 nan 0.000 0.435 302 Q N -0.507 119.436 119.800 0.238 0.000 2.135 302 Q HA -0.172 4.168 4.340 0.001 0.000 0.204 302 Q C 2.302 178.606 176.000 0.507 0.000 0.981 302 Q CA 1.838 57.968 55.803 0.545 0.000 0.856 302 Q CB 0.051 29.048 28.738 0.431 0.000 0.902 302 Q HN 0.299 nan 8.270 nan 0.000 0.425 303 S N -1.451 114.422 115.700 0.288 0.000 2.478 303 S HA 0.173 4.643 4.470 0.001 0.000 0.222 303 S C 1.257 175.905 174.600 0.079 0.000 1.008 303 S CA 0.578 58.881 58.200 0.172 0.000 0.928 303 S CB 0.417 63.691 63.200 0.124 0.000 0.781 303 S HN 0.447 nan 8.310 nan 0.000 0.518 304 A N 0.547 123.429 122.820 0.103 0.000 2.419 304 A HA 0.205 4.525 4.320 0.001 0.000 0.233 304 A C 1.615 179.211 177.584 0.019 0.000 1.217 304 A CA -0.374 51.684 52.037 0.034 0.000 0.944 304 A CB -0.414 18.630 19.000 0.073 0.000 1.025 304 A HN 0.724 nan 8.150 nan 0.000 0.524 305 W N -0.778 120.544 121.300 0.037 0.000 2.338 305 W HA -0.232 4.427 4.660 -0.001 0.000 0.304 305 W C 1.436 177.964 176.519 0.015 0.000 1.212 305 W CA 1.673 59.039 57.345 0.034 0.000 1.264 305 W CB -1.029 28.529 29.460 0.162 0.000 1.142 305 W HN 0.324 nan 8.180 nan 0.000 0.512 306 M N 1.851 120.999 119.600 -0.754 0.000 2.175 306 M HA -0.098 4.383 4.480 0.001 0.000 0.264 306 M C 2.143 178.277 176.300 -0.276 0.000 1.063 306 M CA 1.912 56.803 55.300 -0.683 0.000 1.119 306 M CB -0.672 31.290 32.600 -1.062 0.000 1.377 306 M HN 0.013 nan 8.290 nan 0.000 0.415 307 E N -0.187 119.885 120.200 -0.213 0.000 2.085 307 E HA -0.219 4.132 4.350 0.001 0.000 0.194 307 E C 1.988 178.563 176.600 -0.041 0.000 0.994 307 E CA 1.798 58.144 56.400 -0.089 0.000 0.801 307 E CB -0.384 29.283 29.700 -0.056 0.000 0.743 307 E HN 0.570 nan 8.360 nan 0.000 0.453 308 I N 0.856 121.403 120.570 -0.040 0.000 2.252 308 I HA -0.259 3.912 4.170 0.001 0.000 0.245 308 I C 2.375 178.466 176.117 -0.043 0.000 1.102 308 I CA 0.781 62.040 61.300 -0.068 0.000 1.385 308 I CB -0.165 37.776 38.000 -0.098 0.000 1.064 308 I HN 0.083 nan 8.210 nan 0.000 0.414 309 L N 0.406 121.632 121.223 0.004 0.000 1.989 309 L HA -0.245 4.095 4.340 0.001 0.000 0.211 309 L C 2.563 179.456 176.870 0.039 0.000 1.071 309 L CA 1.715 56.581 54.840 0.043 0.000 0.749 309 L CB -0.485 41.633 42.059 0.099 0.000 0.890 309 L HN 0.206 nan 8.230 nan 0.000 0.431 310 I N -0.673 119.906 120.570 0.016 0.000 2.226 310 I HA -0.311 3.859 4.170 0.001 0.000 0.245 310 I C 2.469 178.607 176.117 0.036 0.000 1.100 310 I CA 0.960 62.270 61.300 0.017 0.000 1.374 310 I CB -0.207 37.790 38.000 -0.005 0.000 1.057 310 I HN 0.227 nan 8.210 nan 0.000 0.413 311 L N 1.152 122.416 121.223 0.069 0.000 2.083 311 L HA -0.086 4.254 4.340 0.001 0.000 0.209 311 L C 2.311 179.293 176.870 0.187 0.000 1.083 311 L CA 2.047 56.977 54.840 0.150 0.000 0.752 311 L CB -1.152 41.011 42.059 0.173 0.000 0.899 311 L HN 0.190 nan 8.230 nan 0.000 0.433 312 G N -1.250 107.652 108.800 0.170 0.000 2.421 312 G HA2 -0.204 3.757 3.960 0.001 0.000 0.216 312 G HA3 -0.204 3.757 3.960 0.001 0.000 0.216 312 G C 1.550 176.429 174.900 -0.035 0.000 1.171 312 G CA 1.030 46.200 45.100 0.117 0.000 0.775 312 G HN 0.312 nan 8.290 nan 0.000 0.543 313 V N 0.556 120.446 119.914 -0.039 0.000 2.332 313 V HA -0.193 3.927 4.120 0.001 0.000 0.248 313 V C 3.040 179.042 176.094 -0.154 0.000 1.055 313 V CA 1.566 63.784 62.300 -0.136 0.000 1.038 313 V CB -0.489 31.212 31.823 -0.204 0.000 0.651 313 V HN 0.249 nan 8.190 nan 0.000 0.450 314 V N -0.962 118.905 119.914 -0.078 0.000 2.295 314 V HA -0.312 3.809 4.120 0.001 0.000 0.246 314 V C 2.212 178.256 176.094 -0.083 0.000 1.049 314 V CA 2.587 64.868 62.300 -0.032 0.000 1.024 314 V CB -0.791 31.096 31.823 0.106 0.000 0.648 314 V HN 0.644 nan 8.190 nan 0.000 0.447 315 Y N 1.215 121.319 120.300 -0.328 0.000 2.181 315 Y HA -0.209 4.342 4.550 0.001 0.000 0.288 315 Y C 2.692 178.383 175.900 -0.348 0.000 1.146 315 Y CA 1.695 59.475 58.100 -0.533 0.000 1.164 315 Y CB -0.255 37.397 38.460 -1.347 0.000 0.982 315 Y HN 0.096 nan 8.280 nan 0.000 0.515 316 R N -0.746 119.580 120.500 -0.289 0.000 2.152 316 R HA -0.093 4.247 4.340 0.001 0.000 0.232 316 R C 1.860 178.069 176.300 -0.151 0.000 1.117 316 R CA 1.349 57.315 56.100 -0.223 0.000 0.981 316 R CB -0.281 29.933 30.300 -0.143 0.000 0.870 316 R HN 0.234 nan 8.270 nan 0.000 0.451 317 S N 0.669 116.277 115.700 -0.154 0.000 2.575 317 S HA 0.139 4.609 4.470 0.001 0.000 0.215 317 S C 1.648 176.290 174.600 0.069 0.000 0.966 317 S CA -0.012 58.158 58.200 -0.048 0.000 0.911 317 S CB 0.171 63.286 63.200 -0.142 0.000 0.780 317 S HN 0.206 nan 8.310 nan 0.000 0.514 318 L N 1.774 122.954 121.223 -0.071 0.000 2.083 318 L HA -0.087 4.254 4.340 0.001 0.000 0.209 318 L C 2.153 178.982 176.870 -0.068 0.000 1.083 318 L CA 1.222 56.006 54.840 -0.094 0.000 0.752 318 L CB -0.507 41.414 42.059 -0.230 0.000 0.899 318 L HN 0.380 nan 8.230 nan 0.000 0.433 319 S N -1.590 114.053 115.700 -0.095 0.000 2.671 319 S HA 0.170 4.640 4.470 0.001 0.000 0.220 319 S C 0.230 174.599 174.600 -0.385 0.000 0.951 319 S CA -0.395 57.662 58.200 -0.239 0.000 0.932 319 S CB -0.333 62.668 63.200 -0.332 0.000 0.777 319 S HN 0.060 nan 8.310 nan 0.000 0.508 320 F N 1.591 121.484 119.950 -0.095 0.000 2.572 320 F HA 0.590 5.117 4.527 0.001 0.000 0.342 320 F C 0.557 176.318 175.800 -0.066 0.000 1.064 320 F CA -1.060 56.894 58.000 -0.076 0.000 1.008 320 F CB 1.004 39.954 39.000 -0.084 0.000 1.303 320 F HN -0.052 nan 8.300 nan 0.000 0.492 321 E N 1.096 121.387 120.200 0.153 0.000 2.220 321 E HA 0.193 4.544 4.350 0.001 0.000 0.256 321 E C -1.243 175.387 176.600 0.051 0.000 0.881 321 E CA -0.305 56.132 56.400 0.062 0.000 0.766 321 E CB 1.344 31.059 29.700 0.026 0.000 1.187 321 E HN 0.564 nan 8.360 nan 0.000 0.419 322 D N 1.735 122.148 120.400 0.022 0.000 2.870 322 D HA -0.191 4.449 4.640 0.001 0.000 0.228 322 D C -0.316 175.973 176.300 -0.018 0.000 1.147 322 D CA 1.289 55.288 54.000 -0.002 0.000 0.757 322 D CB -0.833 39.966 40.800 -0.002 0.000 1.091 322 D HN 0.519 nan 8.370 nan 0.000 0.429 323 E N -0.599 119.585 120.200 -0.027 0.000 2.314 323 E HA 0.568 4.918 4.350 0.001 0.000 0.272 323 E C -0.414 176.077 176.600 -0.183 0.000 0.884 323 E CA -0.726 55.617 56.400 -0.095 0.000 0.753 323 E CB 1.897 31.545 29.700 -0.087 0.000 1.213 323 E HN -0.008 nan 8.360 nan 0.000 0.432 324 L N 3.083 124.157 121.223 -0.249 0.000 2.280 324 L HA 0.401 4.741 4.340 0.001 0.000 0.287 324 L C -0.647 175.939 176.870 -0.472 0.000 1.023 324 L CA -0.964 53.645 54.840 -0.384 0.000 0.819 324 L CB 1.475 43.253 42.059 -0.468 0.000 1.212 324 L HN 0.306 nan 8.230 nan 0.000 0.420 325 V N 4.424 124.050 119.914 -0.480 0.000 2.267 325 V HA 0.028 4.148 4.120 0.001 0.000 0.254 325 V C 0.546 176.482 176.094 -0.264 0.000 1.144 325 V CA -0.137 61.922 62.300 -0.401 0.000 0.992 325 V CB -0.162 31.374 31.823 -0.478 0.000 1.199 325 V HN 0.627 nan 8.190 nan 0.000 0.493 326 Y N 2.729 122.992 120.300 -0.060 0.000 2.293 326 Y HA 0.248 4.798 4.550 0.000 0.000 0.291 326 Y C 1.346 177.261 175.900 0.024 0.000 1.137 326 Y CA 1.205 59.323 58.100 0.030 0.000 1.202 326 Y CB 0.218 38.778 38.460 0.167 0.000 0.990 326 Y HN 0.660 nan 8.280 nan 0.000 0.537 327 A N -1.345 121.587 122.820 0.186 0.000 2.599 327 A HA 0.382 4.702 4.320 0.001 0.000 0.290 327 A C -0.114 177.521 177.584 0.086 0.000 1.101 327 A CA -0.451 51.642 52.037 0.092 0.000 0.674 327 A CB 0.224 19.302 19.000 0.131 0.000 1.277 327 A HN -0.024 nan 8.150 nan 0.000 0.419 328 D N 0.634 121.088 120.400 0.090 0.000 2.221 328 D HA -0.112 4.528 4.640 0.001 0.000 0.204 328 D C 0.694 177.111 176.300 0.194 0.000 0.982 328 D CA 2.090 56.182 54.000 0.155 0.000 0.857 328 D CB 0.109 41.062 40.800 0.255 0.000 0.934 328 D HN 0.649 nan 8.370 nan 0.000 0.475 329 D N -1.830 118.732 120.400 0.271 0.000 2.424 329 D HA -0.053 4.587 4.640 0.001 0.000 0.220 329 D C -0.533 175.942 176.300 0.292 0.000 1.150 329 D CA -0.526 53.614 54.000 0.234 0.000 0.831 329 D CB -0.451 40.484 40.800 0.224 0.000 0.981 329 D HN 0.094 nan 8.370 nan 0.000 0.500 330 Y N 0.720 121.063 120.300 0.072 0.000 2.379 330 Y HA 0.382 4.932 4.550 0.001 0.000 0.342 330 Y C -1.597 174.352 175.900 0.081 0.000 1.126 330 Y CA -1.029 57.115 58.100 0.073 0.000 1.310 330 Y CB 0.662 39.172 38.460 0.083 0.000 1.115 330 Y HN -0.122 nan 8.280 nan 0.000 0.505 331 I N 5.966 126.405 120.570 -0.218 0.000 2.418 331 I HA 0.440 4.610 4.170 0.001 0.000 0.287 331 I C -0.605 175.354 176.117 -0.263 0.000 1.008 331 I CA -0.726 60.431 61.300 -0.239 0.000 1.104 331 I CB 1.919 39.755 38.000 -0.275 0.000 1.264 331 I HN 0.498 nan 8.210 nan 0.000 0.438 332 M N 6.714 126.203 119.600 -0.185 0.000 2.101 332 M HA 0.276 4.757 4.480 0.001 0.000 0.340 332 M C -0.794 175.451 176.300 -0.091 0.000 1.057 332 M CA -0.567 54.657 55.300 -0.127 0.000 0.984 332 M CB 0.930 33.559 32.600 0.047 0.000 1.560 332 M HN 0.619 nan 8.290 nan 0.000 0.435 333 D N 2.105 122.459 120.400 -0.077 0.000 2.506 333 D HA 0.092 4.733 4.640 0.001 0.000 0.272 333 D C 0.626 176.908 176.300 -0.029 0.000 1.214 333 D CA -0.338 53.633 54.000 -0.049 0.000 1.067 333 D CB 0.448 41.225 40.800 -0.038 0.000 1.117 333 D HN 0.681 nan 8.370 nan 0.000 0.578 334 E N -0.700 119.488 120.200 -0.020 0.000 2.038 334 E HA -0.252 4.098 4.350 0.001 0.000 0.195 334 E C 1.078 177.674 176.600 -0.007 0.000 1.000 334 E CA 1.545 57.938 56.400 -0.012 0.000 0.803 334 E CB -0.015 29.678 29.700 -0.011 0.000 0.750 334 E HN 0.411 nan 8.360 nan 0.000 0.448 335 D N 0.185 120.580 120.400 -0.009 0.000 2.123 335 D HA -0.176 4.464 4.640 0.001 0.000 0.196 335 D C 2.071 178.369 176.300 -0.004 0.000 0.992 335 D CA 1.151 55.148 54.000 -0.005 0.000 0.833 335 D CB -0.259 40.538 40.800 -0.006 0.000 0.954 335 D HN 0.343 nan 8.370 nan 0.000 0.455 336 Q N 0.195 119.987 119.800 -0.012 0.000 2.119 336 Q HA -0.039 4.301 4.340 0.001 0.000 0.201 336 Q C 2.317 178.321 176.000 0.007 0.000 0.972 336 Q CA 0.998 56.792 55.803 -0.014 0.000 0.847 336 Q CB 0.021 28.728 28.738 -0.051 0.000 0.903 336 Q HN 0.082 nan 8.270 nan 0.000 0.433 337 S N 0.878 116.586 115.700 0.013 0.000 2.356 337 S HA -0.143 4.328 4.470 0.001 0.000 0.223 337 S C 1.715 176.331 174.600 0.028 0.000 1.032 337 S CA 1.111 59.331 58.200 0.034 0.000 1.005 337 S CB -0.077 63.140 63.200 0.029 0.000 0.867 337 S HN 0.286 nan 8.310 nan 0.000 0.449 338 K N 0.660 121.069 120.400 0.015 0.000 2.032 338 K HA -0.096 4.224 4.320 0.001 0.000 0.209 338 K C 2.153 178.765 176.600 0.021 0.000 1.048 338 K CA 1.136 57.431 56.287 0.013 0.000 0.927 338 K CB -0.494 32.010 32.500 0.007 0.000 0.712 338 K HN 0.201 nan 8.250 nan 0.000 0.441 339 L N 1.116 122.352 121.223 0.021 0.000 2.042 339 L HA -0.171 4.169 4.340 0.001 0.000 0.210 339 L C 2.141 179.033 176.870 0.037 0.000 1.076 339 L CA 1.894 56.749 54.840 0.025 0.000 0.749 339 L CB -0.487 41.585 42.059 0.021 0.000 0.893 339 L HN 0.131 nan 8.230 nan 0.000 0.432 340 A N -1.108 121.739 122.820 0.045 0.000 2.167 340 A HA 0.302 4.623 4.320 0.001 0.000 0.214 340 A C 1.664 179.300 177.584 0.087 0.000 1.151 340 A CA 0.732 52.807 52.037 0.064 0.000 0.735 340 A CB -0.933 18.108 19.000 0.069 0.000 0.802 340 A HN 0.931 nan 8.150 nan 0.000 0.467 341 G N -1.381 107.460 108.800 0.069 0.000 2.171 341 G HA2 -0.193 3.768 3.960 0.001 0.000 0.238 341 G HA3 -0.193 3.768 3.960 0.001 0.000 0.238 341 G C 0.310 175.235 174.900 0.041 0.000 1.039 341 G CA 0.363 45.504 45.100 0.069 0.000 0.759 341 G HN 0.567 nan 8.290 nan 0.000 0.501 342 L N -0.844 120.400 121.223 0.036 0.000 2.959 342 L HA 0.353 4.693 4.340 0.001 0.000 0.259 342 L C 2.267 179.138 176.870 0.001 0.000 1.185 342 L CA -0.294 54.558 54.840 0.021 0.000 0.998 342 L CB 0.238 42.355 42.059 0.097 0.000 1.337 342 L HN 0.253 nan 8.230 nan 0.000 0.555 343 L N 0.533 121.750 121.223 -0.010 0.000 1.976 343 L HA -0.195 4.145 4.340 0.001 0.000 0.209 343 L C 1.981 178.838 176.870 -0.023 0.000 1.071 343 L CA 2.111 56.945 54.840 -0.011 0.000 0.746 343 L CB -0.266 41.787 42.059 -0.010 0.000 0.890 343 L HN 0.225 nan 8.230 nan 0.000 0.432 344 D N -0.704 119.672 120.400 -0.039 0.000 2.149 344 D HA -0.191 4.449 4.640 0.001 0.000 0.198 344 D C 2.148 178.424 176.300 -0.039 0.000 0.990 344 D CA 1.343 55.318 54.000 -0.040 0.000 0.839 344 D CB -0.289 40.481 40.800 -0.049 0.000 0.948 344 D HN 0.275 nan 8.370 nan 0.000 0.460 345 L N 1.233 122.427 121.223 -0.048 0.000 2.027 345 L HA -0.082 4.258 4.340 0.001 0.000 0.206 345 L C 1.425 178.289 176.870 -0.010 0.000 1.074 345 L CA 1.723 56.545 54.840 -0.030 0.000 0.745 345 L CB -0.748 41.292 42.059 -0.032 0.000 0.898 345 L HN -0.121 nan 8.230 nan 0.000 0.433 346 N N -0.222 118.478 118.700 0.001 0.000 2.409 346 N HA -0.104 4.636 4.740 0.001 0.000 0.179 346 N C 1.549 177.046 175.510 -0.022 0.000 1.032 346 N CA 0.639 53.687 53.050 -0.002 0.000 0.898 346 N CB -0.443 38.057 38.487 0.021 0.000 0.971 346 N HN 0.355 nan 8.380 nan 0.000 0.441 347 N N 1.218 119.906 118.700 -0.021 0.000 2.104 347 N HA -0.078 4.662 4.740 0.001 0.000 0.190 347 N C 1.546 177.038 175.510 -0.031 0.000 1.024 347 N CA 1.297 54.332 53.050 -0.026 0.000 0.853 347 N CB -0.373 38.100 38.487 -0.024 0.000 1.008 347 N HN 0.242 nan 8.380 nan 0.000 0.424 348 A N 0.535 123.337 122.820 -0.030 0.000 1.969 348 A HA 0.001 4.322 4.320 0.001 0.000 0.218 348 A C 2.296 179.857 177.584 -0.038 0.000 1.169 348 A CA 0.724 52.741 52.037 -0.034 0.000 0.635 348 A CB -0.490 18.492 19.000 -0.030 0.000 0.810 348 A HN 0.242 nan 8.150 nan 0.000 0.445 349 I N -0.494 120.056 120.570 -0.034 0.000 2.353 349 I HA -0.208 3.963 4.170 0.001 0.000 0.248 349 I C 2.191 178.282 176.117 -0.044 0.000 1.119 349 I CA 0.850 62.128 61.300 -0.037 0.000 1.417 349 I CB -0.259 37.717 38.000 -0.041 0.000 1.078 349 I HN 0.267 nan 8.210 nan 0.000 0.421 350 L N 0.118 121.313 121.223 -0.047 0.000 2.131 350 L HA -0.236 4.104 4.340 0.001 0.000 0.210 350 L C 2.616 179.459 176.870 -0.044 0.000 1.092 350 L CA 1.263 56.077 54.840 -0.044 0.000 0.759 350 L CB -0.536 41.499 42.059 -0.039 0.000 0.903 350 L HN 0.320 nan 8.230 nan 0.000 0.435 351 Q N -0.155 119.615 119.800 -0.051 0.000 2.061 351 Q HA -0.244 4.097 4.340 0.001 0.000 0.204 351 Q C 2.396 178.336 176.000 -0.100 0.000 0.984 351 Q CA 1.538 57.302 55.803 -0.066 0.000 0.846 351 Q CB -0.229 28.471 28.738 -0.064 0.000 0.902 351 Q HN 0.494 nan 8.270 nan 0.000 0.421 352 L N -0.204 120.955 121.223 -0.107 0.000 2.012 352 L HA -0.235 4.106 4.340 0.001 0.000 0.210 352 L C 2.383 179.169 176.870 -0.139 0.000 1.073 352 L CA 0.967 55.699 54.840 -0.180 0.000 0.748 352 L CB -0.459 41.551 42.059 -0.083 0.000 0.891 352 L HN 0.110 nan 8.230 nan 0.000 0.431 353 V N -0.106 119.798 119.914 -0.017 0.000 2.252 353 V HA -0.392 3.729 4.120 0.001 0.000 0.249 353 V C 2.560 178.662 176.094 0.014 0.000 1.056 353 V CA 2.119 64.442 62.300 0.039 0.000 1.022 353 V CB -0.623 31.202 31.823 0.003 0.000 0.641 353 V HN 0.462 nan 8.190 nan 0.000 0.445 354 K N 0.074 120.457 120.400 -0.028 0.000 2.044 354 K HA -0.312 4.008 4.320 0.001 0.000 0.210 354 K C 2.272 178.847 176.600 -0.042 0.000 1.049 354 K CA 2.291 58.560 56.287 -0.031 0.000 0.927 354 K CB -0.148 32.328 32.500 -0.041 0.000 0.713 354 K HN 0.328 nan 8.250 nan 0.000 0.443 355 K N -0.235 120.102 120.400 -0.105 0.000 2.025 355 K HA -0.150 4.170 4.320 0.001 0.000 0.207 355 K C 2.007 178.560 176.600 -0.078 0.000 1.049 355 K CA 1.534 57.736 56.287 -0.141 0.000 0.933 355 K CB -0.305 32.036 32.500 -0.266 0.000 0.714 355 K HN 0.141 nan 8.250 nan 0.000 0.438 356 Y N 1.136 121.434 120.300 -0.003 0.000 2.293 356 Y HA -0.083 4.467 4.550 0.000 0.000 0.291 356 Y C 1.920 177.818 175.900 -0.004 0.000 1.137 356 Y CA 1.069 59.172 58.100 0.006 0.000 1.202 356 Y CB -0.245 38.227 38.460 0.020 0.000 0.990 356 Y HN 0.053 nan 8.280 nan 0.000 0.537 357 K N -0.021 120.455 120.400 0.127 0.000 2.032 357 K HA -0.184 4.137 4.320 0.001 0.000 0.209 357 K C 2.277 178.903 176.600 0.044 0.000 1.048 357 K CA 1.957 58.278 56.287 0.057 0.000 0.927 357 K CB -0.337 32.176 32.500 0.021 0.000 0.712 357 K HN 0.390 nan 8.250 nan 0.000 0.441 358 S N 0.570 116.290 115.700 0.034 0.000 2.428 358 S HA -0.084 4.386 4.470 0.001 0.000 0.230 358 S C 1.903 176.522 174.600 0.032 0.000 1.014 358 S CA 0.902 59.115 58.200 0.021 0.000 0.957 358 S CB -0.189 63.014 63.200 0.005 0.000 0.784 358 S HN 0.194 nan 8.310 nan 0.000 0.499 359 M N 0.654 120.288 119.600 0.057 0.000 2.506 359 M HA 0.233 4.713 4.480 0.001 0.000 0.260 359 M C 0.055 176.388 176.300 0.056 0.000 1.104 359 M CA 0.414 55.749 55.300 0.058 0.000 1.112 359 M CB -0.333 32.330 32.600 0.105 0.000 1.401 359 M HN 0.103 nan 8.290 nan 0.000 0.473 360 K N 1.603 122.047 120.400 0.072 0.000 3.239 360 K HA -0.151 4.169 4.320 0.001 0.000 0.270 360 K C -0.612 176.041 176.600 0.087 0.000 1.049 360 K CA -0.141 56.187 56.287 0.069 0.000 0.769 360 K CB -1.775 30.763 32.500 0.063 0.000 1.305 360 K HN 0.230 nan 8.250 nan 0.000 0.469 361 L N 1.757 123.041 121.223 0.102 0.000 2.601 361 L HA -0.036 4.304 4.340 0.001 0.000 0.277 361 L C 0.513 177.470 176.870 0.145 0.000 1.219 361 L CA 1.043 55.934 54.840 0.084 0.000 0.915 361 L CB 0.395 42.437 42.059 -0.028 0.000 1.160 361 L HN 0.155 nan 8.230 nan 0.000 0.494 362 E N 3.651 123.941 120.200 0.149 0.000 2.254 362 E HA 0.168 4.518 4.350 0.001 0.000 0.261 362 E C 0.356 177.032 176.600 0.127 0.000 1.051 362 E CA -0.634 55.878 56.400 0.187 0.000 0.902 362 E CB 1.167 30.998 29.700 0.218 0.000 1.168 362 E HN 0.560 nan 8.360 nan 0.000 0.423 363 K N 0.879 121.353 120.400 0.123 0.000 2.147 363 K HA -0.204 4.116 4.320 0.001 0.000 0.205 363 K C 1.273 177.782 176.600 -0.151 0.000 1.049 363 K CA 1.488 57.735 56.287 -0.067 0.000 0.936 363 K CB 0.164 32.698 32.500 0.056 0.000 0.722 363 K HN 0.370 nan 8.250 nan 0.000 0.446 364 E N 0.618 120.694 120.200 -0.207 0.000 2.110 364 E HA -0.168 4.182 4.350 0.001 0.000 0.193 364 E C 1.702 177.986 176.600 -0.527 0.000 0.988 364 E CA 1.458 57.573 56.400 -0.475 0.000 0.804 364 E CB 0.076 29.240 29.700 -0.894 0.000 0.745 364 E HN 0.375 nan 8.360 nan 0.000 0.458 365 E N -0.198 119.767 120.200 -0.392 0.000 2.047 365 E HA -0.160 4.190 4.350 0.001 0.000 0.191 365 E C 1.823 178.310 176.600 -0.189 0.000 0.987 365 E CA 0.815 57.065 56.400 -0.251 0.000 0.799 365 E CB -0.241 29.404 29.700 -0.092 0.000 0.752 365 E HN 0.215 nan 8.360 nan 0.000 0.449 366 F N 2.201 121.935 119.950 -0.360 0.000 2.065 366 F HA -0.268 4.260 4.527 0.001 0.000 0.298 366 F C 2.237 177.844 175.800 -0.322 0.000 1.112 366 F CA 1.804 59.547 58.000 -0.430 0.000 1.212 366 F CB -0.766 37.760 39.000 -0.790 0.000 0.975 366 F HN -0.066 nan 8.300 nan 0.000 0.476 367 V N -2.011 117.466 119.914 -0.727 0.000 2.407 367 V HA -0.209 3.911 4.120 0.001 0.000 0.248 367 V C 2.028 177.930 176.094 -0.319 0.000 1.055 367 V CA 2.391 64.291 62.300 -0.667 0.000 1.049 367 V CB -1.757 29.849 31.823 -0.361 0.000 0.662 367 V HN 0.467 nan 8.190 nan 0.000 0.455 368 T N 0.927 115.326 114.554 -0.259 0.000 2.812 368 T HA 0.078 4.428 4.350 0.001 0.000 0.264 368 T C 1.934 176.574 174.700 -0.100 0.000 1.042 368 T CA 1.823 63.833 62.100 -0.150 0.000 1.140 368 T CB -0.348 68.421 68.868 -0.164 0.000 0.870 368 T HN 0.403 nan 8.240 nan 0.000 0.445 369 L N 0.510 121.658 121.223 -0.125 0.000 2.083 369 L HA -0.097 4.243 4.340 0.001 0.000 0.209 369 L C 2.759 179.598 176.870 -0.053 0.000 1.083 369 L CA 1.327 56.130 54.840 -0.061 0.000 0.752 369 L CB -0.404 41.633 42.059 -0.036 0.000 0.899 369 L HN 0.201 nan 8.230 nan 0.000 0.433 370 K N -0.142 120.170 120.400 -0.147 0.000 2.032 370 K HA -0.206 4.114 4.320 0.001 0.000 0.209 370 K C 2.198 178.886 176.600 0.147 0.000 1.048 370 K CA 1.547 57.773 56.287 -0.102 0.000 0.927 370 K CB -0.250 32.015 32.500 -0.392 0.000 0.712 370 K HN 0.303 nan 8.250 nan 0.000 0.441 371 A N 1.414 124.343 122.820 0.183 0.000 1.877 371 A HA -0.169 4.152 4.320 0.001 0.000 0.216 371 A C 2.113 179.720 177.584 0.039 0.000 1.186 371 A CA 1.426 53.525 52.037 0.103 0.000 0.620 371 A CB -0.606 18.382 19.000 -0.019 0.000 0.822 371 A HN 0.217 nan 8.150 nan 0.000 0.443 372 I N -0.257 120.327 120.570 0.023 0.000 2.286 372 I HA -0.274 3.896 4.170 0.001 0.000 0.248 372 I C 2.928 179.061 176.117 0.027 0.000 1.115 372 I CA 0.943 62.254 61.300 0.018 0.000 1.392 372 I CB -0.270 37.735 38.000 0.008 0.000 1.065 372 I HN 0.366 nan 8.210 nan 0.000 0.418 373 A N 0.674 123.516 122.820 0.036 0.000 1.902 373 A HA -0.222 4.098 4.320 0.001 0.000 0.217 373 A C 2.246 179.861 177.584 0.051 0.000 1.181 373 A CA 1.570 53.629 52.037 0.037 0.000 0.623 373 A CB -0.787 18.233 19.000 0.034 0.000 0.818 373 A HN 0.379 nan 8.150 nan 0.000 0.443 374 L N -0.170 121.100 121.223 0.079 0.000 1.989 374 L HA -0.097 4.243 4.340 0.001 0.000 0.211 374 L C 2.677 179.592 176.870 0.076 0.000 1.071 374 L CA 2.484 57.374 54.840 0.084 0.000 0.749 374 L CB -0.829 41.277 42.059 0.078 0.000 0.890 374 L HN 0.328 nan 8.230 nan 0.000 0.431 375 A N -0.816 122.039 122.820 0.059 0.000 1.930 375 A HA -0.201 4.119 4.320 0.001 0.000 0.217 375 A C 1.929 179.540 177.584 0.045 0.000 1.175 375 A CA 1.627 53.701 52.037 0.061 0.000 0.627 375 A CB -0.819 18.208 19.000 0.044 0.000 0.815 375 A HN 0.592 nan 8.150 nan 0.000 0.443 376 N N 0.029 118.749 118.700 0.032 0.000 2.346 376 N HA 0.015 4.755 4.740 0.001 0.000 0.225 376 N C 1.078 176.601 175.510 0.020 0.000 1.144 376 N CA 0.713 53.774 53.050 0.018 0.000 0.837 376 N CB -0.197 38.290 38.487 0.000 0.000 1.069 376 N HN 0.386 nan 8.380 nan 0.000 0.487 377 S N -1.142 114.579 115.700 0.035 0.000 2.561 377 S HA 0.000 4.471 4.470 0.001 0.000 0.225 377 S C 0.195 174.814 174.600 0.031 0.000 0.977 377 S CA 0.001 58.223 58.200 0.036 0.000 0.926 377 S CB 0.031 63.265 63.200 0.058 0.000 0.769 377 S HN 0.281 nan 8.310 nan 0.000 0.533 378 D N 1.374 121.788 120.400 0.024 0.000 2.870 378 D HA -0.142 4.498 4.640 0.001 0.000 0.228 378 D C 0.010 176.315 176.300 0.009 0.000 1.147 378 D CA 1.068 55.075 54.000 0.011 0.000 0.757 378 D CB -1.817 38.985 40.800 0.003 0.000 1.091 378 D HN 0.592 nan 8.370 nan 0.000 0.429 379 S N -0.823 114.893 115.700 0.026 0.000 2.563 379 S HA 0.085 4.555 4.470 0.001 0.000 0.284 379 S C 1.664 176.235 174.600 -0.049 0.000 1.331 379 S CA 0.006 58.221 58.200 0.025 0.000 1.047 379 S CB 0.706 63.951 63.200 0.075 0.000 0.859 379 S HN 0.238 nan 8.310 nan 0.000 0.514 380 M N 2.689 122.192 119.600 -0.160 0.000 2.558 380 M HA 0.044 4.524 4.480 0.001 0.000 0.255 380 M C 0.118 176.144 176.300 -0.458 0.000 1.113 380 M CA 0.882 55.961 55.300 -0.369 0.000 1.097 380 M CB -0.151 32.112 32.600 -0.562 0.000 1.426 380 M HN 0.754 nan 8.290 nan 0.000 0.488 381 H N -0.401 118.691 119.070 0.038 0.000 2.528 381 H HA 0.299 4.854 4.556 -0.001 0.000 0.256 381 H C -0.589 174.755 175.328 0.027 0.000 1.204 381 H CA -0.627 55.440 56.048 0.032 0.000 0.955 381 H CB 0.478 30.264 29.762 0.040 0.000 1.817 381 H HN 0.028 nan 8.280 nan 0.000 0.579 382 I N 1.546 122.163 120.570 0.077 0.000 2.496 382 I HA -0.018 4.152 4.170 0.001 0.000 0.285 382 I C 1.207 177.349 176.117 0.042 0.000 1.080 382 I CA 0.495 61.825 61.300 0.050 0.000 1.404 382 I CB 1.049 39.063 38.000 0.024 0.000 1.403 382 I HN 0.547 nan 8.210 nan 0.000 0.539 383 E N 2.753 122.970 120.200 0.028 0.000 2.075 383 E HA -0.070 4.280 4.350 0.001 0.000 0.190 383 E C 0.018 176.620 176.600 0.003 0.000 0.969 383 E CA 0.599 57.009 56.400 0.017 0.000 0.815 383 E CB 0.295 30.000 29.700 0.007 0.000 0.776 383 E HN 0.500 nan 8.360 nan 0.000 0.457 384 D N 0.916 121.311 120.400 -0.008 0.000 2.493 384 D HA 0.093 4.733 4.640 0.001 0.000 0.235 384 D C 0.801 177.095 176.300 -0.010 0.000 1.117 384 D CA -0.172 53.819 54.000 -0.013 0.000 0.930 384 D CB 1.287 42.071 40.800 -0.026 0.000 1.010 384 D HN -0.179 nan 8.370 nan 0.000 0.514 385 V N 3.229 123.141 119.914 -0.003 0.000 2.343 385 V HA -0.191 3.929 4.120 0.001 0.000 0.247 385 V C 2.371 178.464 176.094 -0.001 0.000 1.051 385 V CA 1.414 63.714 62.300 0.000 0.000 1.036 385 V CB -0.318 31.506 31.823 0.002 0.000 0.654 385 V HN 0.539 nan 8.190 nan 0.000 0.451 386 E N 0.115 120.313 120.200 -0.003 0.000 2.070 386 E HA -0.273 4.077 4.350 0.001 0.000 0.197 386 E C 2.343 178.940 176.600 -0.006 0.000 1.004 386 E CA 1.577 57.975 56.400 -0.003 0.000 0.805 386 E CB -0.271 29.426 29.700 -0.005 0.000 0.744 386 E HN 0.596 nan 8.360 nan 0.000 0.451 387 A N 0.512 123.324 122.820 -0.013 0.000 1.898 387 A HA -0.137 4.183 4.320 0.001 0.000 0.216 387 A C 2.441 180.017 177.584 -0.013 0.000 1.181 387 A CA 1.240 53.266 52.037 -0.019 0.000 0.620 387 A CB -0.592 18.388 19.000 -0.034 0.000 0.819 387 A HN 0.150 nan 8.150 nan 0.000 0.442 388 V N -0.039 119.869 119.914 -0.010 0.000 2.343 388 V HA -0.268 3.852 4.120 0.001 0.000 0.247 388 V C 2.756 178.858 176.094 0.013 0.000 1.051 388 V CA 2.355 64.657 62.300 0.003 0.000 1.036 388 V CB -0.720 31.107 31.823 0.005 0.000 0.654 388 V HN 0.726 nan 8.190 nan 0.000 0.451 389 Q N 0.834 120.640 119.800 0.011 0.000 2.119 389 Q HA -0.224 4.117 4.340 0.001 0.000 0.201 389 Q C 2.074 178.086 176.000 0.021 0.000 0.972 389 Q CA 2.024 57.837 55.803 0.017 0.000 0.847 389 Q CB -0.377 28.369 28.738 0.015 0.000 0.903 389 Q HN 0.518 nan 8.270 nan 0.000 0.433 390 K N -0.352 120.055 120.400 0.012 0.000 2.057 390 K HA -0.119 4.202 4.320 0.001 0.000 0.207 390 K C 1.792 178.400 176.600 0.013 0.000 1.049 390 K CA 1.187 57.480 56.287 0.010 0.000 0.931 390 K CB -0.664 31.836 32.500 -0.001 0.000 0.714 390 K HN 0.319 nan 8.250 nan 0.000 0.440 391 L N 1.313 122.543 121.223 0.013 0.000 2.012 391 L HA -0.195 4.146 4.340 0.001 0.000 0.210 391 L C 2.025 178.912 176.870 0.028 0.000 1.073 391 L CA 1.817 56.668 54.840 0.018 0.000 0.748 391 L CB -0.744 41.331 42.059 0.027 0.000 0.891 391 L HN 0.332 nan 8.230 nan 0.000 0.431 392 Q N -0.602 119.220 119.800 0.036 0.000 2.077 392 Q HA -0.251 4.089 4.340 0.001 0.000 0.206 392 Q C 1.898 177.949 176.000 0.084 0.000 0.989 392 Q CA 2.071 57.904 55.803 0.049 0.000 0.853 392 Q CB -0.275 28.487 28.738 0.041 0.000 0.907 392 Q HN 0.556 nan 8.270 nan 0.000 0.418 393 D N -0.267 120.178 120.400 0.076 0.000 2.117 393 D HA -0.121 4.519 4.640 0.001 0.000 0.197 393 D C 1.952 178.282 176.300 0.051 0.000 0.987 393 D CA 0.848 54.899 54.000 0.084 0.000 0.829 393 D CB -0.236 40.593 40.800 0.048 0.000 0.961 393 D HN 0.048 nan 8.370 nan 0.000 0.460 394 V N 0.779 120.711 119.914 0.030 0.000 2.392 394 V HA -0.210 3.910 4.120 0.001 0.000 0.249 394 V C 2.466 178.573 176.094 0.021 0.000 1.059 394 V CA 1.264 63.571 62.300 0.011 0.000 1.051 394 V CB -0.324 31.498 31.823 -0.002 0.000 0.658 394 V HN 0.189 nan 8.190 nan 0.000 0.455 395 L N -1.290 119.958 121.223 0.042 0.000 2.209 395 L HA -0.052 4.288 4.340 0.001 0.000 0.207 395 L C 2.458 179.386 176.870 0.097 0.000 1.094 395 L CA 1.318 56.183 54.840 0.042 0.000 0.790 395 L CB -0.732 41.342 42.059 0.025 0.000 0.932 395 L HN 0.432 nan 8.230 nan 0.000 0.447 396 H N 0.347 119.419 119.070 0.003 0.000 2.321 396 H HA -0.222 4.334 4.556 0.000 0.000 0.300 396 H C 2.190 177.529 175.328 0.018 0.000 1.087 396 H CA 1.742 57.797 56.048 0.012 0.000 1.319 396 H CB 0.392 30.162 29.762 0.013 0.000 1.379 396 H HN 0.350 nan 8.280 nan 0.000 0.501 397 E N 0.256 120.426 120.200 -0.049 0.000 2.110 397 E HA -0.167 4.183 4.350 0.001 0.000 0.193 397 E C 2.282 178.872 176.600 -0.017 0.000 0.988 397 E CA 0.833 57.171 56.400 -0.102 0.000 0.804 397 E CB -0.092 29.566 29.700 -0.071 0.000 0.745 397 E HN 0.574 nan 8.360 nan 0.000 0.458 398 A N 1.010 123.841 122.820 0.018 0.000 1.898 398 A HA -0.155 4.165 4.320 0.001 0.000 0.216 398 A C 2.119 179.743 177.584 0.066 0.000 1.181 398 A CA 1.167 53.225 52.037 0.034 0.000 0.620 398 A CB -0.656 18.352 19.000 0.014 0.000 0.819 398 A HN 0.363 nan 8.150 nan 0.000 0.442 399 L N -0.503 120.763 121.223 0.072 0.000 1.989 399 L HA -0.222 4.118 4.340 0.001 0.000 0.211 399 L C 2.543 179.505 176.870 0.153 0.000 1.071 399 L CA 2.766 57.672 54.840 0.110 0.000 0.749 399 L CB -0.701 41.433 42.059 0.125 0.000 0.890 399 L HN 0.463 nan 8.230 nan 0.000 0.431 400 Q N -0.327 119.536 119.800 0.106 0.000 2.096 400 Q HA -0.266 4.075 4.340 0.001 0.000 0.204 400 Q C 1.951 177.992 176.000 0.068 0.000 0.982 400 Q CA 2.257 58.103 55.803 0.072 0.000 0.850 400 Q CB -0.510 28.210 28.738 -0.030 0.000 0.901 400 Q HN 0.695 nan 8.270 nan 0.000 0.422 401 D N -1.609 118.828 120.400 0.061 0.000 2.117 401 D HA -0.215 4.426 4.640 0.001 0.000 0.197 401 D C 1.732 178.089 176.300 0.094 0.000 0.987 401 D CA 1.271 55.309 54.000 0.063 0.000 0.829 401 D CB -0.334 40.501 40.800 0.059 0.000 0.961 401 D HN 0.442 nan 8.370 nan 0.000 0.460 402 Y N 1.017 121.327 120.300 0.016 0.000 2.165 402 Y HA -0.186 4.364 4.550 0.001 0.000 0.286 402 Y C 2.033 177.968 175.900 0.059 0.000 1.155 402 Y CA 1.782 59.888 58.100 0.009 0.000 1.164 402 Y CB -0.008 38.414 38.460 -0.063 0.000 0.978 402 Y HN -0.041 nan 8.280 nan 0.000 0.513 403 E N 0.320 120.604 120.200 0.140 0.000 2.106 403 E HA -0.150 4.200 4.350 0.001 0.000 0.192 403 E C 2.425 179.044 176.600 0.033 0.000 0.984 403 E CA 1.023 57.488 56.400 0.109 0.000 0.806 403 E CB -0.732 29.067 29.700 0.166 0.000 0.750 403 E HN 0.590 nan 8.360 nan 0.000 0.458 404 A N 1.065 123.900 122.820 0.024 0.000 1.933 404 A HA -0.077 4.244 4.320 0.001 0.000 0.218 404 A C 2.438 180.004 177.584 -0.031 0.000 1.175 404 A CA 1.928 53.969 52.037 0.007 0.000 0.628 404 A CB -0.892 18.115 19.000 0.012 0.000 0.814 404 A HN 0.333 nan 8.150 nan 0.000 0.444 405 G N -2.118 106.641 108.800 -0.070 0.000 2.453 405 G HA2 0.029 3.989 3.960 0.001 0.000 0.215 405 G HA3 0.029 3.989 3.960 0.001 0.000 0.215 405 G C 1.442 176.241 174.900 -0.168 0.000 1.147 405 G CA 0.706 45.752 45.100 -0.090 0.000 0.802 405 G HN 0.449 nan 8.290 nan 0.000 0.535 406 Q N -0.388 119.228 119.800 -0.306 0.000 2.280 406 Q HA 0.143 4.484 4.340 0.001 0.000 0.228 406 Q C 0.003 175.665 176.000 -0.564 0.000 0.857 406 Q CA 0.268 55.791 55.803 -0.466 0.000 0.939 406 Q CB 0.745 28.996 28.738 -0.812 0.000 1.114 406 Q HN 0.531 nan 8.270 nan 0.000 0.514 407 H N -0.028 118.971 119.070 -0.119 0.000 2.616 407 H HA 0.283 4.839 4.556 0.000 0.000 0.229 407 H C 0.970 176.283 175.328 -0.024 0.000 1.418 407 H CA -0.187 55.832 56.048 -0.048 0.000 1.248 407 H CB 0.591 30.342 29.762 -0.018 0.000 1.822 407 H HN 0.034 nan 8.280 nan 0.000 0.522 408 M N 0.524 120.142 119.600 0.031 0.000 2.202 408 M HA -0.148 4.333 4.480 0.001 0.000 0.262 408 M C 2.241 178.567 176.300 0.043 0.000 1.063 408 M CA 1.447 56.763 55.300 0.026 0.000 1.097 408 M CB -0.183 32.417 32.600 -0.000 0.000 1.382 408 M HN 0.475 nan 8.290 nan 0.000 0.413 409 E N -0.135 120.101 120.200 0.059 0.000 2.265 409 E HA -0.186 4.165 4.350 0.001 0.000 0.196 409 E C -0.084 176.552 176.600 0.060 0.000 0.996 409 E CA 1.237 57.672 56.400 0.059 0.000 0.832 409 E CB -0.359 29.384 29.700 0.071 0.000 0.756 409 E HN 0.307 nan 8.360 nan 0.000 0.491 410 D N 0.984 121.430 120.400 0.075 0.000 2.375 410 D HA 0.186 4.827 4.640 0.001 0.000 0.259 410 D C -1.949 174.382 176.300 0.053 0.000 1.235 410 D CA -2.537 51.495 54.000 0.053 0.000 0.924 410 D CB 1.569 42.392 40.800 0.037 0.000 1.143 410 D HN -0.186 nan 8.370 nan 0.000 0.529 411 P HA -0.085 nan 4.420 nan 0.000 0.223 411 P C 0.744 178.069 177.300 0.042 0.000 1.144 411 P CA 0.533 63.657 63.100 0.040 0.000 0.783 411 P CB 0.386 32.104 31.700 0.030 0.000 0.771 412 R N -0.829 119.693 120.500 0.037 0.000 2.468 412 R HA 0.205 4.546 4.340 0.001 0.000 0.280 412 R C 2.233 178.556 176.300 0.038 0.000 0.963 412 R CA -0.247 55.875 56.100 0.037 0.000 1.083 412 R CB -0.082 30.235 30.300 0.028 0.000 1.200 412 R HN 0.065 nan 8.270 nan 0.000 0.541 413 R N 1.111 121.633 120.500 0.036 0.000 2.081 413 R HA -0.103 4.238 4.340 0.001 0.000 0.235 413 R C 1.992 178.321 176.300 0.049 0.000 1.131 413 R CA 1.710 57.823 56.100 0.021 0.000 0.960 413 R CB -0.129 30.159 30.300 -0.020 0.000 0.856 413 R HN 0.185 nan 8.270 nan 0.000 0.436 414 A N 0.179 123.046 122.820 0.077 0.000 1.908 414 A HA -0.123 4.197 4.320 0.001 0.000 0.218 414 A C 2.354 179.990 177.584 0.087 0.000 1.181 414 A CA 1.888 53.987 52.037 0.103 0.000 0.627 414 A CB -1.361 17.720 19.000 0.135 0.000 0.818 414 A HN 0.600 nan 8.150 nan 0.000 0.445 415 G N -0.545 108.299 108.800 0.074 0.000 2.402 415 G HA2 -0.204 3.757 3.960 0.001 0.000 0.216 415 G HA3 -0.204 3.757 3.960 0.001 0.000 0.216 415 G C 1.638 176.559 174.900 0.035 0.000 1.162 415 G CA 1.012 46.142 45.100 0.051 0.000 0.777 415 G HN 0.588 nan 8.290 nan 0.000 0.539 416 K N -0.377 120.045 120.400 0.036 0.000 2.113 416 K HA -0.061 4.260 4.320 0.001 0.000 0.208 416 K C 2.599 179.229 176.600 0.050 0.000 1.047 416 K CA 1.237 57.542 56.287 0.031 0.000 0.928 416 K CB -0.204 32.312 32.500 0.026 0.000 0.716 416 K HN 0.198 nan 8.250 nan 0.000 0.446 417 M N 0.567 120.211 119.600 0.073 0.000 2.132 417 M HA -0.110 4.370 4.480 0.001 0.000 0.263 417 M C 2.202 178.557 176.300 0.091 0.000 1.065 417 M CA 1.525 56.894 55.300 0.115 0.000 1.122 417 M CB -0.781 31.881 32.600 0.104 0.000 1.365 417 M HN 0.150 nan 8.290 nan 0.000 0.411 418 L N -0.829 120.421 121.223 0.044 0.000 2.141 418 L HA -0.151 4.189 4.340 0.001 0.000 0.209 418 L C 2.385 179.257 176.870 0.005 0.000 1.094 418 L CA 0.868 55.712 54.840 0.006 0.000 0.763 418 L CB -0.525 41.505 42.059 -0.048 0.000 0.908 418 L HN 0.278 nan 8.230 nan 0.000 0.437 419 M N -0.556 119.047 119.600 0.006 0.000 2.549 419 M HA -0.102 4.378 4.480 0.001 0.000 0.260 419 M C 2.102 178.391 176.300 -0.020 0.000 1.076 419 M CA 1.534 56.829 55.300 -0.008 0.000 1.090 419 M CB -0.443 32.151 32.600 -0.009 0.000 1.418 419 M HN 0.383 nan 8.290 nan 0.000 0.486 420 T N -1.951 112.599 114.554 -0.006 0.000 3.085 420 T HA 0.060 4.411 4.350 0.001 0.000 0.263 420 T C 1.578 176.271 174.700 -0.013 0.000 1.127 420 T CA 0.427 62.495 62.100 -0.053 0.000 1.103 420 T CB -0.304 68.513 68.868 -0.085 0.000 0.921 420 T HN 0.357 nan 8.240 nan 0.000 0.510 421 L N 0.771 122.005 121.223 0.019 0.000 2.109 421 L HA 0.095 4.435 4.340 0.001 0.000 0.207 421 L C -0.384 176.486 176.870 -0.000 0.000 1.086 421 L CA 0.835 55.690 54.840 0.024 0.000 0.760 421 L CB -1.371 40.699 42.059 0.018 0.000 0.910 421 L HN 0.211 nan 8.230 nan 0.000 0.437 422 P HA -0.224 nan 4.420 nan 0.000 0.216 422 P C 1.750 179.036 177.300 -0.024 0.000 1.153 422 P CA 1.196 64.285 63.100 -0.019 0.000 0.858 422 P CB 0.062 31.748 31.700 -0.022 0.000 0.789 423 L N -1.117 120.083 121.223 -0.037 0.000 2.141 423 L HA -0.096 4.245 4.340 0.001 0.000 0.209 423 L C 2.089 178.940 176.870 -0.031 0.000 1.094 423 L CA 1.545 56.359 54.840 -0.044 0.000 0.763 423 L CB -1.513 40.502 42.059 -0.074 0.000 0.908 423 L HN -0.133 nan 8.230 nan 0.000 0.437 424 L N -0.199 121.015 121.223 -0.015 0.000 2.012 424 L HA -0.214 4.127 4.340 0.001 0.000 0.210 424 L C 2.750 179.612 176.870 -0.014 0.000 1.073 424 L CA 2.057 56.899 54.840 0.004 0.000 0.748 424 L CB -0.764 41.320 42.059 0.042 0.000 0.891 424 L HN 0.326 nan 8.230 nan 0.000 0.431 425 R N -0.435 120.057 120.500 -0.014 0.000 2.091 425 R HA -0.214 4.126 4.340 0.001 0.000 0.238 425 R C 2.399 178.685 176.300 -0.024 0.000 1.136 425 R CA 2.075 58.162 56.100 -0.021 0.000 0.959 425 R CB -0.724 29.567 30.300 -0.014 0.000 0.856 425 R HN 0.653 nan 8.270 nan 0.000 0.437 426 Q N -0.529 119.259 119.800 -0.020 0.000 2.030 426 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 426 Q C 1.745 177.734 176.000 -0.019 0.000 0.986 426 Q CA 2.764 58.556 55.803 -0.018 0.000 0.843 426 Q CB -0.240 28.485 28.738 -0.020 0.000 0.904 426 Q HN 0.639 nan 8.270 nan 0.000 0.420 427 T N -2.389 112.150 114.554 -0.024 0.000 2.857 427 T HA -0.015 4.335 4.350 0.001 0.000 0.266 427 T C 2.064 176.745 174.700 -0.033 0.000 1.048 427 T CA 1.391 63.477 62.100 -0.024 0.000 1.139 427 T CB -0.316 68.539 68.868 -0.023 0.000 0.874 427 T HN 0.144 nan 8.240 nan 0.000 0.455 428 S N 1.243 116.912 115.700 -0.053 0.000 2.402 428 S HA -0.068 4.403 4.470 0.001 0.000 0.229 428 S C 2.281 176.825 174.600 -0.094 0.000 1.021 428 S CA 1.473 59.611 58.200 -0.104 0.000 0.974 428 S CB -0.852 62.268 63.200 -0.134 0.000 0.800 428 S HN 0.670 nan 8.310 nan 0.000 0.484 429 T N 2.341 116.867 114.554 -0.047 0.000 2.746 429 T HA -0.080 4.271 4.350 0.001 0.000 0.267 429 T C 1.770 176.484 174.700 0.024 0.000 1.039 429 T CA 1.235 63.330 62.100 -0.009 0.000 1.142 429 T CB -0.188 68.682 68.868 0.004 0.000 0.866 429 T HN 0.417 nan 8.240 nan 0.000 0.444 430 K N 1.002 121.412 120.400 0.017 0.000 2.097 430 K HA 0.121 4.442 4.320 0.001 0.000 0.205 430 K C 2.651 179.294 176.600 0.072 0.000 1.050 430 K CA 0.988 57.298 56.287 0.039 0.000 0.938 430 K CB -0.223 32.283 32.500 0.011 0.000 0.718 430 K HN 0.257 nan 8.250 nan 0.000 0.442 431 A N 1.079 123.925 122.820 0.042 0.000 1.858 431 A HA -0.132 4.189 4.320 0.001 0.000 0.216 431 A C 2.378 180.025 177.584 0.105 0.000 1.190 431 A CA 1.472 53.553 52.037 0.073 0.000 0.617 431 A CB -0.796 18.198 19.000 -0.010 0.000 0.827 431 A HN 0.060 nan 8.150 nan 0.000 0.443 432 V N 1.372 121.289 119.914 0.006 0.000 2.392 432 V HA -0.343 3.777 4.120 0.001 0.000 0.249 432 V C 2.842 179.121 176.094 0.308 0.000 1.059 432 V CA 2.370 64.713 62.300 0.070 0.000 1.051 432 V CB -1.013 30.809 31.823 -0.002 0.000 0.658 432 V HN 0.916 nan 8.190 nan 0.000 0.455 433 Q N -0.395 119.562 119.800 0.262 0.000 2.172 433 Q HA -0.265 4.076 4.340 0.001 0.000 0.200 433 Q C 2.159 178.336 176.000 0.294 0.000 0.964 433 Q CA 1.990 57.972 55.803 0.299 0.000 0.855 433 Q CB -0.528 28.332 28.738 0.203 0.000 0.918 433 Q HN 0.719 nan 8.270 nan 0.000 0.444 434 H N 0.342 119.502 119.070 0.150 0.000 2.353 434 H HA -0.125 4.431 4.556 0.000 0.000 0.300 434 H C 1.523 176.930 175.328 0.131 0.000 1.090 434 H CA 1.733 57.853 56.048 0.120 0.000 1.327 434 H CB -0.474 29.346 29.762 0.096 0.000 1.383 434 H HN 0.399 nan 8.280 nan 0.000 0.508 435 F N 0.031 119.965 119.950 -0.027 0.000 2.065 435 F HA -0.310 4.217 4.527 -0.000 0.000 0.298 435 F C 1.656 177.328 175.800 -0.214 0.000 1.112 435 F CA 1.766 59.668 58.000 -0.164 0.000 1.212 435 F CB -0.770 38.137 39.000 -0.156 0.000 0.975 435 F HN 0.169 nan 8.300 nan 0.000 0.476 436 Y N 0.462 120.789 120.300 0.045 0.000 2.263 436 Y HA -0.110 4.441 4.550 0.001 0.000 0.292 436 Y C 2.344 178.194 175.900 -0.085 0.000 1.130 436 Y CA 1.646 59.704 58.100 -0.070 0.000 1.179 436 Y CB -1.410 37.108 38.460 0.096 0.000 0.998 436 Y HN 0.169 nan 8.280 nan 0.000 0.532 437 N N 0.396 119.162 118.700 0.110 0.000 2.091 437 N HA -0.203 4.538 4.740 0.001 0.000 0.193 437 N C 1.501 176.984 175.510 -0.045 0.000 1.021 437 N CA 1.773 54.854 53.050 0.051 0.000 0.862 437 N CB -0.317 38.231 38.487 0.102 0.000 1.018 437 N HN 0.465 nan 8.380 nan 0.000 0.429 438 I N -2.373 118.098 120.570 -0.166 0.000 3.928 438 I HA 0.292 4.463 4.170 0.001 0.000 0.335 438 I C -0.705 175.288 176.117 -0.207 0.000 1.325 438 I CA -0.228 60.958 61.300 -0.189 0.000 1.107 438 I CB 0.336 38.174 38.000 -0.270 0.000 1.014 438 I HN -0.143 nan 8.210 nan 0.000 0.400 439 K N 1.138 121.391 120.400 -0.245 0.000 3.162 439 K HA -0.129 4.191 4.320 0.001 0.000 0.268 439 K C 0.374 176.769 176.600 -0.342 0.000 1.062 439 K CA 0.508 56.640 56.287 -0.259 0.000 0.769 439 K CB -2.235 30.186 32.500 -0.132 0.000 1.274 439 K HN 0.489 nan 8.250 nan 0.000 0.478 440 L N 0.592 121.475 121.223 -0.566 0.000 2.478 440 L HA -0.098 4.243 4.340 0.001 0.000 0.223 440 L C 2.547 179.145 176.870 -0.453 0.000 1.140 440 L CA 0.824 55.388 54.840 -0.460 0.000 0.842 440 L CB -0.326 41.528 42.059 -0.342 0.000 0.953 440 L HN 0.469 nan 8.230 nan 0.000 0.452 441 E N 1.111 120.892 120.200 -0.699 0.000 2.150 441 E HA -0.059 4.291 4.350 0.001 0.000 0.193 441 E C 1.223 177.757 176.600 -0.110 0.000 0.985 441 E CA 1.075 57.330 56.400 -0.242 0.000 0.814 441 E CB -0.177 29.458 29.700 -0.108 0.000 0.752 441 E HN 0.339 nan 8.360 nan 0.000 0.466 442 G N 1.086 109.808 108.800 -0.130 0.000 2.488 442 G HA2 -0.343 3.617 3.960 0.001 0.000 0.237 442 G HA3 -0.343 3.617 3.960 0.001 0.000 0.237 442 G C 0.846 175.717 174.900 -0.048 0.000 1.209 442 G CA 1.375 46.428 45.100 -0.078 0.000 0.929 442 G HN 0.641 nan 8.290 nan 0.000 0.578 443 K N -0.943 119.435 120.400 -0.037 0.000 2.444 443 K HA 0.688 5.009 4.320 0.001 0.000 0.193 443 K C 1.164 177.753 176.600 -0.018 0.000 1.024 443 K CA 1.666 57.939 56.287 -0.024 0.000 1.077 443 K CB 0.491 32.977 32.500 -0.023 0.000 0.833 443 K HN 2.096 nan 8.250 nan 0.000 0.517 444 V N 2.012 121.913 119.914 -0.023 0.000 2.443 444 V HA 0.463 4.583 4.120 0.001 0.000 0.293 444 V C -3.070 173.013 176.094 -0.018 0.000 1.021 444 V CA -2.799 59.488 62.300 -0.022 0.000 0.848 444 V CB 1.772 33.573 31.823 -0.037 0.000 0.998 444 V HN 0.201 nan 8.190 nan 0.000 0.424 445 P HA 0.103 nan 4.420 nan 0.000 0.266 445 P C 0.990 178.268 177.300 -0.036 0.000 1.186 445 P CA -0.020 63.106 63.100 0.043 0.000 0.767 445 P CB 0.447 32.186 31.700 0.065 0.000 0.820 446 M N 1.252 120.817 119.600 -0.057 0.000 2.117 446 M HA -0.180 4.300 4.480 0.001 0.000 0.262 446 M C 1.965 177.992 176.300 -0.456 0.000 1.065 446 M CA 1.996 57.041 55.300 -0.426 0.000 1.114 446 M CB -1.802 30.508 32.600 -0.483 0.000 1.361 446 M HN 0.590 nan 8.290 nan 0.000 0.408 447 H N 0.945 119.929 119.070 -0.144 0.000 2.321 447 H HA -0.162 4.393 4.556 -0.002 0.000 0.295 447 H C 1.962 177.286 175.328 -0.008 0.000 1.102 447 H CA 2.330 58.390 56.048 0.020 0.000 1.266 447 H CB 0.141 29.942 29.762 0.064 0.000 1.363 447 H HN 0.300 nan 8.280 nan 0.000 0.492 448 K N -0.048 120.383 120.400 0.052 0.000 2.097 448 K HA -0.106 4.214 4.320 0.001 0.000 0.205 448 K C 2.427 178.975 176.600 -0.086 0.000 1.050 448 K CA 1.344 57.633 56.287 0.004 0.000 0.938 448 K CB -0.114 32.412 32.500 0.043 0.000 0.718 448 K HN 0.340 nan 8.250 nan 0.000 0.442 449 L N -0.024 121.093 121.223 -0.176 0.000 2.012 449 L HA -0.195 4.146 4.340 0.001 0.000 0.210 449 L C 2.394 179.199 176.870 -0.108 0.000 1.073 449 L CA 1.236 55.954 54.840 -0.204 0.000 0.748 449 L CB -0.479 41.356 42.059 -0.373 0.000 0.891 449 L HN 0.037 nan 8.230 nan 0.000 0.431 450 F N -0.515 119.361 119.950 -0.124 0.000 2.146 450 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 450 F C 2.273 178.007 175.800 -0.111 0.000 1.096 450 F CA 0.854 58.786 58.000 -0.114 0.000 1.275 450 F CB -0.964 37.967 39.000 -0.115 0.000 1.008 450 F HN -0.029 nan 8.300 nan 0.000 0.480 451 L N 0.526 121.757 121.223 0.015 0.000 2.042 451 L HA -0.204 4.137 4.340 0.001 0.000 0.210 451 L C 2.311 179.177 176.870 -0.006 0.000 1.076 451 L CA 1.837 56.648 54.840 -0.048 0.000 0.749 451 L CB -0.973 41.001 42.059 -0.142 0.000 0.893 451 L HN 0.263 nan 8.230 nan 0.000 0.432 452 E N -0.879 119.318 120.200 -0.003 0.000 2.038 452 E HA -0.278 4.073 4.350 0.001 0.000 0.195 452 E C 2.164 178.777 176.600 0.022 0.000 1.000 452 E CA 1.964 58.366 56.400 0.004 0.000 0.803 452 E CB -0.188 29.507 29.700 -0.008 0.000 0.750 452 E HN 0.550 nan 8.360 nan 0.000 0.448 453 M N 0.221 119.849 119.600 0.046 0.000 2.132 453 M HA -0.136 4.345 4.480 0.001 0.000 0.263 453 M C 2.403 178.735 176.300 0.053 0.000 1.065 453 M CA 1.110 56.446 55.300 0.060 0.000 1.122 453 M CB -0.119 32.543 32.600 0.103 0.000 1.365 453 M HN 0.186 nan 8.290 nan 0.000 0.411 454 L N -0.244 121.013 121.223 0.057 0.000 2.093 454 L HA -0.142 4.198 4.340 0.001 0.000 0.208 454 L C 1.220 178.104 176.870 0.022 0.000 1.085 454 L CA 0.997 55.862 54.840 0.042 0.000 0.755 454 L CB -0.216 41.867 42.059 0.040 0.000 0.904 454 L HN 0.280 nan 8.230 nan 0.000 0.435 455 E N 0.222 120.431 120.200 0.015 0.000 2.434 455 E HA 0.325 4.676 4.350 0.001 0.000 0.243 455 E C -0.135 176.471 176.600 0.010 0.000 1.250 455 E CA -0.226 56.179 56.400 0.008 0.000 1.568 455 E CB 0.549 30.250 29.700 0.003 0.000 1.435 455 E HN 0.303 nan 8.360 nan 0.000 0.432 456 A N 0.000 122.828 122.820 0.014 0.000 2.254 456 A HA 0.000 4.320 4.320 0.001 0.000 0.244 456 A CA 0.000 52.046 52.037 0.014 0.000 0.836 456 A CB 0.000 19.011 19.000 0.019 0.000 0.831 456 A HN 0.000 nan 8.150 nan 0.000 0.486