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 2pob_1_B DATA FIRST_RESID 206 DATA SEQUENCE PESADLRALA KHLYDSYIKS FPLTKAKARA ILTGXXXXXS PFVIYDMNSL DATA SEQUENCE MMGXXXXXXX XXXXXXXQSK EVAIRIFQGC QFRSVEAVQE ITEYAKSIPG DATA SEQUENCE FVNLDLNDQV TLLKYGVHEI IYTMLASLMN KDGVLISEGQ GFMTREFLKS DATA SEQUENCE LRKPFGDFME PKFEFAVKFN ALELDDSDLA IFIAVIILSG DRPGLLNVKP DATA SEQUENCE IEDIQDNLLQ ALELQLKLNH PESSQLFAKL LQKMTDLRQI VTEHVQLLQV DATA SEQUENCE IKKTETXXXL HPLLQEIYK 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 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P C 0.000 177.298 177.300 -0.003 0.000 1.155 206 P CA 0.000 63.100 63.100 0.001 0.000 0.800 206 P CB 0.000 31.703 31.700 0.004 0.000 0.726 207 E N 0.274 120.473 120.200 -0.002 0.000 2.398 207 E HA 0.197 4.547 4.350 0.000 0.000 0.263 207 E C 0.637 177.235 176.600 -0.003 0.000 1.046 207 E CA 0.029 56.427 56.400 -0.003 0.000 0.908 207 E CB 0.692 30.391 29.700 -0.002 0.000 0.963 207 E HN 0.337 nan 8.360 nan 0.000 0.431 208 S N 2.988 118.684 115.700 -0.006 0.000 2.383 208 S HA -0.233 4.237 4.470 0.000 0.000 0.229 208 S C 1.747 176.346 174.600 -0.002 0.000 1.030 208 S CA 1.102 59.297 58.200 -0.008 0.000 1.002 208 S CB -0.198 62.995 63.200 -0.012 0.000 0.829 208 S HN 0.656 nan 8.310 nan 0.000 0.467 209 A N 2.460 125.280 122.820 0.000 0.000 1.883 209 A HA -0.196 4.124 4.320 0.000 0.000 0.217 209 A C 1.832 179.421 177.584 0.009 0.000 1.186 209 A CA 1.803 53.843 52.037 0.005 0.000 0.624 209 A CB -0.711 18.291 19.000 0.004 0.000 0.822 209 A HN 0.399 nan 8.150 nan 0.000 0.444 210 D N 0.080 120.484 120.400 0.007 0.000 2.144 210 D HA -0.098 4.542 4.640 0.000 0.000 0.200 210 D C 1.933 178.243 176.300 0.016 0.000 0.978 210 D CA 1.103 55.108 54.000 0.008 0.000 0.833 210 D CB -0.353 40.450 40.800 0.004 0.000 0.961 210 D HN 0.488 nan 8.370 nan 0.000 0.470 211 L N 0.387 121.619 121.223 0.015 0.000 2.156 211 L HA -0.048 4.292 4.340 0.000 0.000 0.208 211 L C 2.570 179.458 176.870 0.031 0.000 1.095 211 L CA 0.627 55.480 54.840 0.022 0.000 0.770 211 L CB -0.189 41.875 42.059 0.008 0.000 0.914 211 L HN -0.118 nan 8.230 nan 0.000 0.439 212 R N 0.415 120.928 120.500 0.022 0.000 2.075 212 R HA -0.058 4.283 4.340 0.000 0.000 0.232 212 R C 2.359 178.688 176.300 0.047 0.000 1.126 212 R CA 1.444 57.560 56.100 0.025 0.000 0.963 212 R CB -0.745 29.563 30.300 0.013 0.000 0.858 212 R HN 0.341 nan 8.270 nan 0.000 0.435 213 A N 1.271 124.118 122.820 0.046 0.000 1.902 213 A HA -0.156 4.164 4.320 0.000 0.000 0.217 213 A C 2.168 179.811 177.584 0.098 0.000 1.181 213 A CA 1.130 53.205 52.037 0.063 0.000 0.623 213 A CB -0.483 18.538 19.000 0.036 0.000 0.818 213 A HN 0.219 nan 8.150 nan 0.000 0.443 214 L N -0.221 121.050 121.223 0.081 0.000 2.005 214 L HA -0.001 4.339 4.340 0.000 0.000 0.207 214 L C 2.678 179.649 176.870 0.169 0.000 1.072 214 L CA 2.198 57.106 54.840 0.114 0.000 0.744 214 L CB -1.122 40.983 42.059 0.078 0.000 0.895 214 L HN 0.353 nan 8.230 nan 0.000 0.433 215 A N 0.003 122.898 122.820 0.124 0.000 1.869 215 A HA -0.336 3.984 4.320 0.000 0.000 0.218 215 A C 2.593 180.270 177.584 0.155 0.000 1.203 215 A CA 3.545 55.655 52.037 0.122 0.000 0.638 215 A CB -1.406 17.634 19.000 0.067 0.000 0.831 215 A HN 0.494 nan 8.150 nan 0.000 0.450 216 K N -0.815 119.669 120.400 0.140 0.000 2.063 216 K HA -0.215 4.106 4.320 0.000 0.000 0.208 216 K C 1.958 178.694 176.600 0.227 0.000 1.048 216 K CA 2.300 58.691 56.287 0.172 0.000 0.928 216 K CB -1.262 31.315 32.500 0.129 0.000 0.713 216 K HN 0.901 nan 8.250 nan 0.000 0.442 217 H N 0.474 119.620 119.070 0.127 0.000 2.319 217 H HA 0.028 4.584 4.556 0.001 0.000 0.299 217 H C 2.006 177.428 175.328 0.156 0.000 1.092 217 H CA 2.059 58.177 56.048 0.117 0.000 1.302 217 H CB -0.142 29.666 29.762 0.077 0.000 1.373 217 H HN 0.314 nan 8.280 nan 0.000 0.497 218 L N -0.834 120.480 121.223 0.151 0.000 2.083 218 L HA -0.204 4.136 4.340 0.000 0.000 0.209 218 L C 2.259 179.309 176.870 0.299 0.000 1.083 218 L CA 1.497 56.456 54.840 0.198 0.000 0.752 218 L CB -0.609 41.621 42.059 0.285 0.000 0.899 218 L HN 0.368 nan 8.230 nan 0.000 0.433 219 Y N 1.301 121.671 120.300 0.117 0.000 2.181 219 Y HA -0.275 4.275 4.550 0.000 0.000 0.288 219 Y C 2.234 178.218 175.900 0.140 0.000 1.146 219 Y CA 1.616 59.769 58.100 0.088 0.000 1.164 219 Y CB -0.288 38.191 38.460 0.031 0.000 0.982 219 Y HN 0.220 nan 8.280 nan 0.000 0.515 220 D N -0.366 120.063 120.400 0.048 0.000 2.103 220 D HA -0.208 4.432 4.640 0.000 0.000 0.190 220 D C 2.374 178.649 176.300 -0.043 0.000 0.997 220 D CA 2.147 56.115 54.000 -0.053 0.000 0.833 220 D CB -0.610 40.179 40.800 -0.017 0.000 0.961 220 D HN 0.355 nan 8.370 nan 0.000 0.447 221 S N -0.295 115.397 115.700 -0.013 0.000 2.370 221 S HA -0.219 4.251 4.470 0.000 0.000 0.226 221 S C 1.897 176.638 174.600 0.236 0.000 1.033 221 S CA 1.018 59.262 58.200 0.073 0.000 1.011 221 S CB -0.578 62.645 63.200 0.038 0.000 0.852 221 S HN 0.371 nan 8.310 nan 0.000 0.457 222 Y N 2.257 122.670 120.300 0.188 0.000 2.181 222 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 222 Y C 1.965 177.881 175.900 0.027 0.000 1.146 222 Y CA 1.158 59.301 58.100 0.071 0.000 1.164 222 Y CB -0.331 38.125 38.460 -0.006 0.000 0.982 222 Y HN 0.117 nan 8.280 nan 0.000 0.515 223 I N 0.647 121.278 120.570 0.103 0.000 2.361 223 I HA -0.265 3.906 4.170 0.000 0.000 0.251 223 I C 2.058 178.129 176.117 -0.076 0.000 1.133 223 I CA 1.541 62.815 61.300 -0.044 0.000 1.413 223 I CB -0.943 36.920 38.000 -0.227 0.000 1.073 223 I HN 0.338 nan 8.210 nan 0.000 0.424 224 K N 0.145 120.497 120.400 -0.080 0.000 2.167 224 K HA -0.008 4.313 4.320 0.000 0.000 0.203 224 K C 2.159 178.653 176.600 -0.177 0.000 1.052 224 K CA 1.028 57.255 56.287 -0.100 0.000 0.956 224 K CB 0.122 32.577 32.500 -0.075 0.000 0.735 224 K HN 0.166 nan 8.250 nan 0.000 0.451 225 S N 0.143 115.665 115.700 -0.297 0.000 2.470 225 S HA 0.104 4.574 4.470 0.000 0.000 0.222 225 S C 0.077 174.183 174.600 -0.823 0.000 1.024 225 S CA 0.374 58.219 58.200 -0.591 0.000 0.931 225 S CB 0.159 62.886 63.200 -0.788 0.000 0.791 225 S HN 0.061 nan 8.310 nan 0.000 0.513 226 F N 2.383 122.148 119.950 -0.309 0.000 2.359 226 F HA 0.397 4.924 4.527 0.000 0.000 0.369 226 F C -1.703 173.956 175.800 -0.234 0.000 1.084 226 F CA -2.575 55.210 58.000 -0.357 0.000 1.096 226 F CB 1.186 39.769 39.000 -0.696 0.000 1.335 226 F HN -0.049 nan 8.300 nan 0.000 0.457 227 P HA -0.131 nan 4.420 nan 0.000 0.215 227 P C 0.509 177.823 177.300 0.023 0.000 1.157 227 P CA 0.844 63.941 63.100 -0.005 0.000 0.859 227 P CB 0.662 32.357 31.700 -0.008 0.000 0.786 228 L N 2.199 123.443 121.223 0.035 0.000 2.312 228 L HA 0.246 4.586 4.340 0.000 0.000 0.287 228 L C 0.358 177.252 176.870 0.040 0.000 1.091 228 L CA -0.335 54.531 54.840 0.043 0.000 0.846 228 L CB -0.299 41.788 42.059 0.047 0.000 1.219 228 L HN -0.007 nan 8.230 nan 0.000 0.439 229 T N 0.392 114.986 114.554 0.066 0.000 2.847 229 T HA 0.237 4.588 4.350 0.000 0.000 0.279 229 T C 1.123 175.895 174.700 0.121 0.000 0.984 229 T CA -0.281 61.888 62.100 0.115 0.000 0.988 229 T CB 1.047 70.021 68.868 0.176 0.000 1.040 229 T HN 0.642 nan 8.240 nan 0.000 0.528 230 K N 0.578 121.076 120.400 0.164 0.000 2.020 230 K HA -0.148 4.172 4.320 0.000 0.000 0.212 230 K C 2.491 179.156 176.600 0.108 0.000 1.050 230 K CA 1.578 57.943 56.287 0.131 0.000 0.929 230 K CB -0.975 31.607 32.500 0.137 0.000 0.714 230 K HN 0.736 nan 8.250 nan 0.000 0.443 231 A N 0.766 123.657 122.820 0.118 0.000 1.883 231 A HA -0.236 4.084 4.320 0.000 0.000 0.217 231 A C 2.326 179.957 177.584 0.079 0.000 1.186 231 A CA 2.853 54.946 52.037 0.093 0.000 0.624 231 A CB -1.102 17.962 19.000 0.106 0.000 0.822 231 A HN 0.507 nan 8.150 nan 0.000 0.444 232 K N -0.613 119.838 120.400 0.085 0.000 2.002 232 K HA 0.135 4.455 4.320 0.000 0.000 0.209 232 K C 2.476 179.115 176.600 0.066 0.000 1.048 232 K CA 2.097 58.425 56.287 0.069 0.000 0.930 232 K CB -1.593 30.948 32.500 0.068 0.000 0.714 232 K HN 1.045 nan 8.250 nan 0.000 0.438 233 A N 1.474 124.339 122.820 0.075 0.000 1.917 233 A HA -0.251 4.070 4.320 0.000 0.000 0.219 233 A C 2.356 179.983 177.584 0.072 0.000 1.182 233 A CA 1.859 53.944 52.037 0.080 0.000 0.633 233 A CB -0.357 18.697 19.000 0.089 0.000 0.819 233 A HN 0.502 nan 8.150 nan 0.000 0.448 234 R N -0.625 119.914 120.500 0.065 0.000 2.090 234 R HA 0.038 4.378 4.340 0.000 0.000 0.228 234 R C 2.478 178.798 176.300 0.033 0.000 1.110 234 R CA 1.233 57.363 56.100 0.050 0.000 0.973 234 R CB -1.201 29.127 30.300 0.047 0.000 0.869 234 R HN 0.537 nan 8.270 nan 0.000 0.440 235 A N 1.964 124.805 122.820 0.035 0.000 1.849 235 A HA -0.178 4.142 4.320 0.000 0.000 0.217 235 A C 2.319 179.912 177.584 0.015 0.000 1.202 235 A CA 1.548 53.599 52.037 0.024 0.000 0.629 235 A CB -0.772 18.246 19.000 0.030 0.000 0.834 235 A HN 0.188 nan 8.150 nan 0.000 0.447 236 I N -0.465 120.120 120.570 0.024 0.000 2.145 236 I HA -0.326 3.844 4.170 0.000 0.000 0.244 236 I C 2.464 178.571 176.117 -0.017 0.000 1.075 236 I CA 1.566 62.875 61.300 0.015 0.000 1.332 236 I CB -0.399 37.627 38.000 0.042 0.000 1.033 236 I HN 0.327 nan 8.210 nan 0.000 0.410 237 L N 0.160 121.379 121.223 -0.007 0.000 2.141 237 L HA -0.086 4.255 4.340 0.000 0.000 0.209 237 L C 1.281 178.107 176.870 -0.074 0.000 1.094 237 L CA 0.771 55.584 54.840 -0.046 0.000 0.763 237 L CB -0.646 41.426 42.059 0.021 0.000 0.908 237 L HN 0.398 nan 8.230 nan 0.000 0.437 238 T N -1.514 113.017 114.554 -0.038 0.000 2.869 238 T HA 0.457 4.808 4.350 0.000 0.000 0.295 238 T C 0.503 175.175 174.700 -0.048 0.000 0.987 238 T CA -0.455 61.623 62.100 -0.037 0.000 1.109 238 T CB 1.571 70.430 68.868 -0.016 0.000 0.932 238 T HN 0.172 nan 8.240 nan 0.000 0.518 246 P HA 0.543 nan 4.420 nan 0.000 0.278 246 P C -1.261 176.145 177.300 0.176 0.000 1.258 246 P CA -0.516 62.664 63.100 0.133 0.000 0.811 246 P CB 0.245 32.033 31.700 0.146 0.000 1.063 247 F N 1.053 121.054 119.950 0.084 0.000 2.467 247 F HA 0.217 4.744 4.527 0.000 0.000 0.362 247 F C -0.064 175.820 175.800 0.141 0.000 1.090 247 F CA -0.200 57.853 58.000 0.088 0.000 1.202 247 F CB 0.578 39.613 39.000 0.058 0.000 1.113 247 F HN -0.047 nan 8.300 nan 0.000 0.541 248 V N 7.323 127.087 119.914 -0.250 0.000 2.465 248 V HA 0.220 4.340 4.120 0.000 0.000 0.279 248 V C 0.142 176.224 176.094 -0.019 0.000 1.045 248 V CA -0.698 61.619 62.300 0.029 0.000 0.938 248 V CB 1.167 33.045 31.823 0.092 0.000 0.986 248 V HN 0.403 nan 8.190 nan 0.000 0.467 249 I N 6.598 127.205 120.570 0.061 0.000 2.359 249 I HA 0.275 4.445 4.170 0.000 0.000 0.284 249 I C 0.141 176.122 176.117 -0.228 0.000 1.018 249 I CA -0.198 60.999 61.300 -0.171 0.000 1.173 249 I CB 0.765 38.671 38.000 -0.156 0.000 1.326 249 I HN 0.884 nan 8.210 nan 0.000 0.462 250 Y N 2.486 122.600 120.300 -0.309 0.000 2.453 250 Y HA 0.510 5.060 4.550 0.000 0.000 0.247 250 Y C 0.151 175.886 175.900 -0.276 0.000 1.124 250 Y CA -0.611 57.377 58.100 -0.186 0.000 1.243 250 Y CB 0.699 39.116 38.460 -0.072 0.000 1.213 250 Y HN 0.407 nan 8.280 nan 0.000 0.523 251 D N -0.410 119.377 120.400 -1.021 0.000 2.602 251 D HA 0.209 4.849 4.640 0.000 0.000 0.236 251 D C 0.624 176.529 176.300 -0.659 0.000 1.209 251 D CA -0.431 53.169 54.000 -0.668 0.000 0.831 251 D CB 1.976 42.275 40.800 -0.835 0.000 1.478 251 D HN -0.064 nan 8.370 nan 0.000 0.438 252 M N 1.414 120.923 119.600 -0.152 0.000 2.159 252 M HA -0.088 4.393 4.480 0.000 0.000 0.263 252 M C 1.555 177.790 176.300 -0.108 0.000 1.063 252 M CA 1.443 56.732 55.300 -0.018 0.000 1.110 252 M CB -1.095 31.559 32.600 0.090 0.000 1.374 252 M HN 0.471 nan 8.290 nan 0.000 0.411 253 N N -0.609 118.003 118.700 -0.147 0.000 2.376 253 N HA -0.063 4.677 4.740 0.000 0.000 0.177 253 N C 1.763 177.185 175.510 -0.148 0.000 1.024 253 N CA 0.701 53.686 53.050 -0.109 0.000 0.893 253 N CB 0.287 38.738 38.487 -0.060 0.000 0.980 253 N HN 0.116 nan 8.380 nan 0.000 0.439 254 S N -0.047 115.455 115.700 -0.329 0.000 2.406 254 S HA 0.017 4.487 4.470 0.000 0.000 0.228 254 S C 1.722 176.238 174.600 -0.140 0.000 1.020 254 S CA 0.420 58.442 58.200 -0.296 0.000 0.965 254 S CB -0.205 62.516 63.200 -0.797 0.000 0.798 254 S HN 0.417 nan 8.310 nan 0.000 0.488 255 L N 0.312 121.376 121.223 -0.265 0.000 2.027 255 L HA -0.009 4.331 4.340 0.000 0.000 0.206 255 L C 2.428 179.270 176.870 -0.047 0.000 1.074 255 L CA 1.657 56.419 54.840 -0.130 0.000 0.745 255 L CB -0.341 41.649 42.059 -0.115 0.000 0.898 255 L HN 0.354 nan 8.230 nan 0.000 0.433 256 M N -0.726 118.843 119.600 -0.051 0.000 2.108 256 M HA -0.253 4.227 4.480 0.000 0.000 0.261 256 M C 1.831 178.115 176.300 -0.027 0.000 1.066 256 M CA 1.816 57.099 55.300 -0.027 0.000 1.107 256 M CB -0.263 32.323 32.600 -0.023 0.000 1.356 256 M HN 0.271 nan 8.290 nan 0.000 0.406 257 M N -0.270 119.322 119.600 -0.014 0.000 2.530 257 M HA 0.252 4.732 4.480 0.000 0.000 0.231 257 M C 0.109 176.384 176.300 -0.041 0.000 1.180 257 M CA 0.132 55.433 55.300 0.003 0.000 0.985 257 M CB -0.765 31.869 32.600 0.058 0.000 1.623 257 M HN 0.223 nan 8.290 nan 0.000 0.475 274 S N -0.362 115.341 115.700 0.006 0.000 2.384 274 S HA 0.517 4.988 4.470 0.000 0.000 0.217 274 S C 0.040 174.645 174.600 0.008 0.000 1.041 274 S CA 1.449 59.656 58.200 0.013 0.000 0.948 274 S CB 0.302 63.510 63.200 0.013 0.000 0.872 274 S HN 0.348 nan 8.310 nan 0.000 0.512 275 K N 0.986 121.385 120.400 -0.001 0.000 2.622 275 K HA 0.393 4.713 4.320 0.000 0.000 0.263 275 K C -1.234 175.351 176.600 -0.025 0.000 0.947 275 K CA -0.614 55.666 56.287 -0.013 0.000 0.885 275 K CB 0.261 32.758 32.500 -0.006 0.000 1.362 275 K HN 0.279 nan 8.250 nan 0.000 0.413 276 E N 1.863 122.036 120.200 -0.044 0.000 2.354 276 E HA 0.237 4.587 4.350 0.000 0.000 0.269 276 E C 1.576 178.124 176.600 -0.087 0.000 1.036 276 E CA 0.633 56.999 56.400 -0.058 0.000 0.876 276 E CB 1.600 31.260 29.700 -0.067 0.000 1.009 276 E HN 0.870 nan 8.360 nan 0.000 0.416 277 V N 3.102 122.982 119.914 -0.057 0.000 2.278 277 V HA -0.327 3.793 4.120 0.000 0.000 0.251 277 V C 2.161 178.187 176.094 -0.112 0.000 1.062 277 V CA 2.424 64.701 62.300 -0.038 0.000 1.038 277 V CB -1.494 30.351 31.823 0.035 0.000 0.646 277 V HN 0.717 nan 8.190 nan 0.000 0.447 278 A N 0.536 123.226 122.820 -0.217 0.000 1.927 278 A HA -0.213 4.107 4.320 0.000 0.000 0.220 278 A C 2.135 179.282 177.584 -0.727 0.000 1.185 278 A CA 2.669 54.423 52.037 -0.471 0.000 0.639 278 A CB -0.781 17.854 19.000 -0.607 0.000 0.820 278 A HN 0.567 nan 8.150 nan 0.000 0.451 279 I N -0.839 119.379 120.570 -0.586 0.000 2.233 279 I HA -0.145 4.025 4.170 0.000 0.000 0.243 279 I C 2.560 178.627 176.117 -0.083 0.000 1.093 279 I CA 1.375 62.461 61.300 -0.357 0.000 1.380 279 I CB -0.393 37.503 38.000 -0.174 0.000 1.067 279 I HN 0.220 nan 8.210 nan 0.000 0.413 280 R N 0.048 120.504 120.500 -0.074 0.000 2.105 280 R HA -0.111 4.229 4.340 0.000 0.000 0.239 280 R C 2.286 178.585 176.300 -0.002 0.000 1.135 280 R CA 1.427 57.515 56.100 -0.020 0.000 0.967 280 R CB -0.408 29.882 30.300 -0.016 0.000 0.861 280 R HN 0.328 nan 8.270 nan 0.000 0.442 281 I N -0.273 120.299 120.570 0.003 0.000 2.252 281 I HA -0.265 3.905 4.170 0.000 0.000 0.245 281 I C 2.090 178.271 176.117 0.106 0.000 1.102 281 I CA 1.006 62.350 61.300 0.072 0.000 1.385 281 I CB -0.267 37.801 38.000 0.113 0.000 1.064 281 I HN 0.108 nan 8.210 nan 0.000 0.414 282 F N 2.043 121.921 119.950 -0.120 0.000 2.069 282 F HA -0.278 4.249 4.527 0.000 0.000 0.298 282 F C 2.600 178.346 175.800 -0.089 0.000 1.113 282 F CA 1.800 59.712 58.000 -0.146 0.000 1.214 282 F CB -0.530 38.347 39.000 -0.206 0.000 0.978 282 F HN 0.031 nan 8.300 nan 0.000 0.474 283 Q N -0.061 119.655 119.800 -0.140 0.000 2.077 283 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 283 Q C 2.510 178.384 176.000 -0.210 0.000 0.989 283 Q CA 1.726 57.395 55.803 -0.223 0.000 0.853 283 Q CB -0.975 27.742 28.738 -0.035 0.000 0.907 283 Q HN 0.615 nan 8.270 nan 0.000 0.418 284 G N -0.207 108.541 108.800 -0.087 0.000 2.408 284 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 284 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 284 G C 1.440 176.345 174.900 0.009 0.000 1.150 284 G CA 0.816 45.899 45.100 -0.027 0.000 0.776 284 G HN 0.372 nan 8.290 nan 0.000 0.542 285 C N 0.194 119.485 119.300 -0.014 0.000 2.413 285 C HA -0.081 4.379 4.460 0.000 0.000 0.276 285 C C 2.959 177.886 174.990 -0.105 0.000 1.248 285 C CA 1.109 60.137 59.018 0.017 0.000 1.742 285 C CB -0.911 26.926 27.740 0.163 0.000 2.017 285 C HN 0.542 nan 8.230 nan 0.000 0.481 286 Q N -0.558 119.027 119.800 -0.359 0.000 2.014 286 Q HA -0.255 4.085 4.340 0.000 0.000 0.207 286 Q C 2.045 177.842 176.000 -0.338 0.000 0.993 286 Q CA 2.092 57.556 55.803 -0.564 0.000 0.850 286 Q CB -0.483 27.546 28.738 -1.182 0.000 0.916 286 Q HN 0.732 nan 8.270 nan 0.000 0.417 287 F N 1.530 121.270 119.950 -0.349 0.000 2.063 287 F HA -0.294 4.233 4.527 0.000 0.000 0.298 287 F C 2.271 178.082 175.800 0.019 0.000 1.109 287 F CA 1.622 59.624 58.000 0.005 0.000 1.212 287 F CB -0.011 39.007 39.000 0.029 0.000 0.973 287 F HN -0.059 nan 8.300 nan 0.000 0.480 288 R N 0.437 121.104 120.500 0.279 0.000 2.096 288 R HA -0.134 4.206 4.340 0.000 0.000 0.235 288 R C 2.537 178.855 176.300 0.029 0.000 1.127 288 R CA 1.480 57.685 56.100 0.175 0.000 0.968 288 R CB -1.636 28.746 30.300 0.136 0.000 0.861 288 R HN 0.532 nan 8.270 nan 0.000 0.440 289 S N -0.031 115.659 115.700 -0.018 0.000 2.406 289 S HA -0.044 4.427 4.470 0.000 0.000 0.228 289 S C 2.167 176.715 174.600 -0.087 0.000 1.020 289 S CA 0.911 59.067 58.200 -0.072 0.000 0.965 289 S CB -0.433 62.716 63.200 -0.086 0.000 0.798 289 S HN 0.015 nan 8.310 nan 0.000 0.488 290 V N 2.385 122.262 119.914 -0.061 0.000 2.407 290 V HA -0.148 3.972 4.120 0.000 0.000 0.248 290 V C 2.706 178.720 176.094 -0.133 0.000 1.055 290 V CA 2.111 64.365 62.300 -0.077 0.000 1.049 290 V CB -0.781 31.037 31.823 -0.009 0.000 0.662 290 V HN 0.581 nan 8.190 nan 0.000 0.455 291 E N 0.256 120.368 120.200 -0.147 0.000 2.072 291 E HA -0.149 4.201 4.350 0.000 0.000 0.191 291 E C 2.365 178.925 176.600 -0.067 0.000 0.985 291 E CA 1.177 57.510 56.400 -0.113 0.000 0.801 291 E CB -0.322 29.343 29.700 -0.059 0.000 0.750 291 E HN 0.598 nan 8.360 nan 0.000 0.452 292 A N 1.159 123.949 122.820 -0.049 0.000 1.908 292 A HA -0.162 4.158 4.320 0.000 0.000 0.218 292 A C 2.513 180.072 177.584 -0.041 0.000 1.181 292 A CA 1.221 53.243 52.037 -0.024 0.000 0.627 292 A CB -0.740 18.227 19.000 -0.054 0.000 0.818 292 A HN 0.120 nan 8.150 nan 0.000 0.445 293 V N 0.006 119.866 119.914 -0.089 0.000 2.407 293 V HA -0.252 3.868 4.120 0.000 0.000 0.248 293 V C 2.689 178.736 176.094 -0.079 0.000 1.055 293 V CA 2.061 64.302 62.300 -0.098 0.000 1.049 293 V CB -0.648 31.102 31.823 -0.122 0.000 0.662 293 V HN 0.550 nan 8.190 nan 0.000 0.455 294 Q N -0.396 119.351 119.800 -0.087 0.000 2.172 294 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 294 Q C 2.185 178.115 176.000 -0.116 0.000 0.964 294 Q CA 1.146 56.893 55.803 -0.093 0.000 0.855 294 Q CB -0.188 28.491 28.738 -0.099 0.000 0.918 294 Q HN 0.718 nan 8.270 nan 0.000 0.444 295 E N 0.333 120.455 120.200 -0.130 0.000 2.072 295 E HA -0.104 4.246 4.350 0.000 0.000 0.191 295 E C 2.052 178.482 176.600 -0.284 0.000 0.985 295 E CA 0.739 56.976 56.400 -0.271 0.000 0.801 295 E CB -0.081 29.463 29.700 -0.260 0.000 0.750 295 E HN 0.297 nan 8.360 nan 0.000 0.452 296 I N 0.991 121.547 120.570 -0.024 0.000 2.315 296 I HA -0.225 3.945 4.170 0.000 0.000 0.248 296 I C 2.359 178.486 176.117 0.017 0.000 1.117 296 I CA 1.017 62.389 61.300 0.121 0.000 1.404 296 I CB -0.300 37.768 38.000 0.112 0.000 1.071 296 I HN 0.070 nan 8.210 nan 0.000 0.419 297 T N -0.088 114.436 114.554 -0.050 0.000 2.746 297 T HA -0.227 4.123 4.350 0.000 0.000 0.267 297 T C 1.840 176.483 174.700 -0.096 0.000 1.039 297 T CA 1.542 63.599 62.100 -0.071 0.000 1.142 297 T CB -0.206 68.631 68.868 -0.051 0.000 0.866 297 T HN 0.451 nan 8.240 nan 0.000 0.444 298 E N -0.225 119.913 120.200 -0.103 0.000 2.072 298 E HA -0.155 4.195 4.350 0.000 0.000 0.190 298 E C 2.045 178.582 176.600 -0.106 0.000 0.982 298 E CA 0.775 57.110 56.400 -0.108 0.000 0.803 298 E CB -0.211 29.405 29.700 -0.139 0.000 0.755 298 E HN 0.582 nan 8.360 nan 0.000 0.453 299 Y N 1.093 121.245 120.300 -0.247 0.000 2.165 299 Y HA -0.214 4.337 4.550 0.001 0.000 0.286 299 Y C 2.088 177.892 175.900 -0.160 0.000 1.155 299 Y CA 1.693 59.683 58.100 -0.184 0.000 1.164 299 Y CB -0.650 37.739 38.460 -0.120 0.000 0.978 299 Y HN 0.139 nan 8.280 nan 0.000 0.513 300 A N 0.725 123.345 122.820 -0.334 0.000 1.917 300 A HA -0.256 4.064 4.320 0.000 0.000 0.219 300 A C 2.231 179.428 177.584 -0.646 0.000 1.182 300 A CA 2.160 53.770 52.037 -0.712 0.000 0.633 300 A CB -0.646 17.756 19.000 -0.996 0.000 0.819 300 A HN 0.544 nan 8.150 nan 0.000 0.448 301 K N 0.317 120.529 120.400 -0.313 0.000 2.218 301 K HA -0.151 4.169 4.320 0.000 0.000 0.205 301 K C 2.197 178.773 176.600 -0.041 0.000 1.046 301 K CA 1.586 57.848 56.287 -0.042 0.000 0.933 301 K CB -0.277 32.225 32.500 0.004 0.000 0.728 301 K HN 0.690 nan 8.250 nan 0.000 0.454 302 S N 0.787 116.393 115.700 -0.156 0.000 2.489 302 S HA 0.005 4.475 4.470 0.000 0.000 0.228 302 S C 0.921 175.518 174.600 -0.006 0.000 0.995 302 S CA -0.120 58.029 58.200 -0.084 0.000 0.934 302 S CB -0.367 62.718 63.200 -0.191 0.000 0.771 302 S HN 0.122 nan 8.310 nan 0.000 0.522 303 I N 3.475 123.962 120.570 -0.139 0.000 2.581 303 I HA 0.195 4.365 4.170 0.000 0.000 0.285 303 I C -2.360 173.808 176.117 0.087 0.000 1.129 303 I CA -2.123 59.158 61.300 -0.032 0.000 1.397 303 I CB 0.190 38.135 38.000 -0.091 0.000 1.399 303 I HN 0.023 nan 8.210 nan 0.000 0.537 304 P HA -0.068 nan 4.420 nan 0.000 0.257 304 P C 0.914 178.253 177.300 0.065 0.000 1.162 304 P CA 1.004 64.124 63.100 0.034 0.000 0.762 304 P CB 0.423 32.110 31.700 -0.022 0.000 0.753 305 G N 2.911 111.749 108.800 0.063 0.000 2.258 305 G HA2 -0.382 3.578 3.960 0.000 0.000 0.233 305 G HA3 -0.382 3.578 3.960 0.000 0.000 0.233 305 G C 0.892 175.832 174.900 0.067 0.000 1.006 305 G CA 0.174 45.305 45.100 0.052 0.000 0.620 305 G HN 0.482 nan 8.290 nan 0.000 0.511 306 F N 2.233 122.178 119.950 -0.008 0.000 2.091 306 F HA -0.096 4.431 4.527 0.000 0.000 0.299 306 F C 2.763 178.558 175.800 -0.008 0.000 1.103 306 F CA 3.435 61.429 58.000 -0.009 0.000 1.228 306 F CB -0.246 38.741 39.000 -0.021 0.000 0.984 306 F HN 0.535 nan 8.300 nan 0.000 0.477 307 V N -1.976 117.987 119.914 0.082 0.000 3.041 307 V HA -0.117 4.003 4.120 0.000 0.000 0.260 307 V C 1.365 177.420 176.094 -0.065 0.000 1.105 307 V CA 2.026 64.330 62.300 0.006 0.000 1.125 307 V CB -1.249 30.627 31.823 0.088 0.000 0.730 307 V HN 0.405 nan 8.190 nan 0.000 0.479 308 N N 0.491 119.156 118.700 -0.058 0.000 2.463 308 N HA 0.246 4.986 4.740 0.000 0.000 0.181 308 N C 0.444 175.895 175.510 -0.099 0.000 1.078 308 N CA -0.026 52.987 53.050 -0.061 0.000 0.902 308 N CB -0.117 38.351 38.487 -0.031 0.000 0.970 308 N HN 0.441 nan 8.380 nan 0.000 0.451 309 L N 1.170 122.291 121.223 -0.171 0.000 2.483 309 L HA -0.014 4.326 4.340 0.000 0.000 0.275 309 L C 0.815 177.580 176.870 -0.175 0.000 1.220 309 L CA -0.246 54.477 54.840 -0.195 0.000 0.833 309 L CB 0.174 42.038 42.059 -0.325 0.000 1.102 309 L HN 0.247 nan 8.230 nan 0.000 0.490 310 D N 1.436 121.762 120.400 -0.124 0.000 2.525 310 D HA -0.089 4.551 4.640 0.000 0.000 0.235 310 D C 0.766 176.997 176.300 -0.116 0.000 1.137 310 D CA -0.134 53.809 54.000 -0.095 0.000 0.868 310 D CB 1.075 41.837 40.800 -0.063 0.000 1.180 310 D HN 0.242 nan 8.370 nan 0.000 0.465 311 L N 4.346 125.519 121.223 -0.084 0.000 2.093 311 L HA -0.134 4.206 4.340 0.000 0.000 0.208 311 L C 2.208 179.046 176.870 -0.054 0.000 1.085 311 L CA 1.117 55.912 54.840 -0.075 0.000 0.755 311 L CB -0.961 41.072 42.059 -0.045 0.000 0.904 311 L HN 0.518 nan 8.230 nan 0.000 0.435 312 N N -0.139 118.538 118.700 -0.037 0.000 2.166 312 N HA -0.182 4.558 4.740 0.000 0.000 0.186 312 N C 1.271 176.775 175.510 -0.010 0.000 1.019 312 N CA 1.480 54.521 53.050 -0.015 0.000 0.856 312 N CB -0.173 38.309 38.487 -0.007 0.000 0.993 312 N HN 0.384 nan 8.380 nan 0.000 0.426 313 D N 1.118 121.495 120.400 -0.038 0.000 2.149 313 D HA -0.065 4.575 4.640 0.000 0.000 0.201 313 D C 2.016 178.282 176.300 -0.056 0.000 0.972 313 D CA 0.667 54.646 54.000 -0.035 0.000 0.835 313 D CB -0.197 40.567 40.800 -0.060 0.000 0.966 313 D HN 0.364 nan 8.370 nan 0.000 0.476 314 Q N 0.247 119.952 119.800 -0.158 0.000 2.096 314 Q HA -0.108 4.233 4.340 0.000 0.000 0.204 314 Q C 2.318 178.381 176.000 0.105 0.000 0.982 314 Q CA 0.993 56.691 55.803 -0.176 0.000 0.850 314 Q CB -0.030 28.524 28.738 -0.307 0.000 0.901 314 Q HN 0.165 nan 8.270 nan 0.000 0.422 315 V N 0.543 120.488 119.914 0.051 0.000 2.261 315 V HA -0.263 3.857 4.120 0.000 0.000 0.246 315 V C 2.234 178.372 176.094 0.075 0.000 1.047 315 V CA 2.227 64.564 62.300 0.062 0.000 1.015 315 V CB -0.946 30.892 31.823 0.026 0.000 0.642 315 V HN 0.429 nan 8.190 nan 0.000 0.446 316 T N 0.667 115.273 114.554 0.086 0.000 2.665 316 T HA -0.199 4.151 4.350 0.000 0.000 0.268 316 T C 1.897 176.734 174.700 0.229 0.000 1.035 316 T CA 1.794 63.989 62.100 0.158 0.000 1.151 316 T CB -0.391 68.580 68.868 0.171 0.000 0.862 316 T HN 0.286 nan 8.240 nan 0.000 0.438 317 L N 0.208 121.549 121.223 0.196 0.000 2.012 317 L HA -0.106 4.234 4.340 0.000 0.000 0.210 317 L C 2.533 179.527 176.870 0.206 0.000 1.073 317 L CA 1.281 56.257 54.840 0.227 0.000 0.748 317 L CB -0.621 41.609 42.059 0.286 0.000 0.891 317 L HN 0.262 nan 8.230 nan 0.000 0.431 318 L N -0.366 120.970 121.223 0.188 0.000 2.027 318 L HA -0.223 4.117 4.340 0.000 0.000 0.206 318 L C 2.722 179.611 176.870 0.031 0.000 1.074 318 L CA 1.243 56.143 54.840 0.100 0.000 0.745 318 L CB -0.514 41.602 42.059 0.096 0.000 0.898 318 L HN 0.247 nan 8.230 nan 0.000 0.433 319 K N -0.104 120.293 120.400 -0.006 0.000 2.034 319 K HA -0.257 4.063 4.320 0.000 0.000 0.214 319 K C 2.080 178.566 176.600 -0.190 0.000 1.051 319 K CA 2.130 58.329 56.287 -0.147 0.000 0.931 319 K CB -0.250 32.083 32.500 -0.278 0.000 0.715 319 K HN 0.185 nan 8.250 nan 0.000 0.446 320 Y N -0.802 119.548 120.300 0.083 0.000 2.490 320 Y HA 0.129 4.680 4.550 0.000 0.000 0.285 320 Y C 2.290 178.239 175.900 0.081 0.000 1.117 320 Y CA 0.879 59.035 58.100 0.093 0.000 1.262 320 Y CB -0.017 38.480 38.460 0.062 0.000 1.043 320 Y HN 0.228 nan 8.280 nan 0.000 0.553 321 G N -0.377 108.525 108.800 0.169 0.000 2.603 321 G HA2 -0.092 3.868 3.960 0.000 0.000 0.214 321 G HA3 -0.092 3.868 3.960 0.000 0.000 0.214 321 G C 1.661 176.568 174.900 0.012 0.000 1.140 321 G CA 0.930 46.083 45.100 0.089 0.000 0.800 321 G HN 0.323 nan 8.290 nan 0.000 0.533 322 V N -1.973 117.917 119.914 -0.039 0.000 2.358 322 V HA -0.178 3.942 4.120 0.000 0.000 0.246 322 V C 2.332 178.268 176.094 -0.263 0.000 1.047 322 V CA 1.939 64.144 62.300 -0.158 0.000 1.035 322 V CB -1.108 30.583 31.823 -0.220 0.000 0.658 322 V HN 0.364 nan 8.190 nan 0.000 0.452 323 H N 0.987 119.956 119.070 -0.168 0.000 2.319 323 H HA -0.121 4.435 4.556 0.000 0.000 0.299 323 H C 2.438 177.541 175.328 -0.375 0.000 1.092 323 H CA 2.364 58.224 56.048 -0.314 0.000 1.302 323 H CB -0.050 29.634 29.762 -0.131 0.000 1.373 323 H HN 0.593 nan 8.280 nan 0.000 0.497 324 E N 0.284 120.464 120.200 -0.033 0.000 2.106 324 E HA -0.088 4.263 4.350 0.000 0.000 0.192 324 E C 2.326 178.855 176.600 -0.118 0.000 0.984 324 E CA 0.615 56.988 56.400 -0.045 0.000 0.806 324 E CB 0.064 29.748 29.700 -0.027 0.000 0.750 324 E HN 0.405 nan 8.360 nan 0.000 0.458 325 I N 0.595 121.082 120.570 -0.138 0.000 2.353 325 I HA -0.217 3.954 4.170 0.000 0.000 0.248 325 I C 2.177 178.185 176.117 -0.181 0.000 1.119 325 I CA 0.756 61.976 61.300 -0.134 0.000 1.417 325 I CB -0.095 37.847 38.000 -0.096 0.000 1.078 325 I HN 0.101 nan 8.210 nan 0.000 0.421 326 I N -0.105 120.288 120.570 -0.296 0.000 2.179 326 I HA -0.321 3.849 4.170 0.000 0.000 0.242 326 I C 2.373 178.311 176.117 -0.299 0.000 1.088 326 I CA 1.672 62.758 61.300 -0.356 0.000 1.357 326 I CB -0.367 37.319 38.000 -0.524 0.000 1.051 326 I HN 0.156 nan 8.210 nan 0.000 0.409 327 Y N 0.683 120.903 120.300 -0.133 0.000 2.263 327 Y HA -0.163 4.388 4.550 0.000 0.000 0.292 327 Y C 2.838 178.687 175.900 -0.086 0.000 1.130 327 Y CA 1.019 59.027 58.100 -0.154 0.000 1.179 327 Y CB -1.605 36.690 38.460 -0.274 0.000 0.998 327 Y HN 0.121 nan 8.280 nan 0.000 0.532 328 T N 0.243 114.810 114.554 0.022 0.000 2.635 328 T HA -0.252 4.098 4.350 0.000 0.000 0.267 328 T C 1.981 176.707 174.700 0.044 0.000 1.040 328 T CA 1.966 64.063 62.100 -0.004 0.000 1.156 328 T CB -0.371 68.532 68.868 0.058 0.000 0.863 328 T HN 0.294 nan 8.240 nan 0.000 0.430 329 M N 0.113 119.710 119.600 -0.005 0.000 2.254 329 M HA 0.089 4.569 4.480 0.000 0.000 0.265 329 M C 2.281 178.583 176.300 0.002 0.000 1.066 329 M CA 0.764 56.047 55.300 -0.029 0.000 1.123 329 M CB -0.467 32.027 32.600 -0.177 0.000 1.388 329 M HN 0.156 nan 8.290 nan 0.000 0.425 330 L N 1.216 122.443 121.223 0.006 0.000 2.127 330 L HA -0.094 4.246 4.340 0.000 0.000 0.211 330 L C 2.532 179.416 176.870 0.025 0.000 1.089 330 L CA 1.910 56.755 54.840 0.009 0.000 0.757 330 L CB -0.786 41.287 42.059 0.023 0.000 0.899 330 L HN 0.211 nan 8.230 nan 0.000 0.434 331 A N -1.568 121.298 122.820 0.078 0.000 1.978 331 A HA -0.197 4.123 4.320 0.000 0.000 0.220 331 A C 2.365 180.022 177.584 0.123 0.000 1.170 331 A CA 1.876 53.976 52.037 0.106 0.000 0.636 331 A CB -0.856 18.242 19.000 0.163 0.000 0.810 331 A HN 0.533 nan 8.150 nan 0.000 0.448 332 S N -0.327 115.448 115.700 0.125 0.000 2.442 332 S HA -0.041 4.429 4.470 0.000 0.000 0.236 332 S C 1.453 176.112 174.600 0.098 0.000 1.007 332 S CA 1.336 59.605 58.200 0.114 0.000 0.965 332 S CB -0.303 62.961 63.200 0.107 0.000 0.773 332 S HN 0.562 nan 8.310 nan 0.000 0.504 333 L N -0.281 120.991 121.223 0.083 0.000 2.585 333 L HA 0.315 4.655 4.340 0.000 0.000 0.226 333 L C 0.506 177.459 176.870 0.139 0.000 1.113 333 L CA 0.120 55.021 54.840 0.101 0.000 0.876 333 L CB -0.192 41.910 42.059 0.072 0.000 1.072 333 L HN 0.216 nan 8.230 nan 0.000 0.468 334 M N 0.950 120.619 119.600 0.114 0.000 2.363 334 M HA 0.256 4.736 4.480 0.000 0.000 0.343 334 M C -0.410 176.020 176.300 0.215 0.000 1.165 334 M CA -0.413 54.984 55.300 0.161 0.000 1.046 334 M CB 1.663 34.285 32.600 0.037 0.000 1.648 334 M HN 0.104 nan 8.290 nan 0.000 0.452 335 N N 1.603 120.485 118.700 0.304 0.000 2.906 335 N HA 0.351 5.091 4.740 0.000 0.000 0.327 335 N C -0.073 175.605 175.510 0.279 0.000 1.344 335 N CA -0.977 52.220 53.050 0.246 0.000 0.823 335 N CB 0.369 38.976 38.487 0.199 0.000 1.351 335 N HN 0.562 nan 8.380 nan 0.000 0.604 336 K N -1.574 118.931 120.400 0.174 0.000 2.442 336 K HA -0.005 4.316 4.320 0.000 0.000 0.198 336 K C -0.518 176.097 176.600 0.024 0.000 1.042 336 K CA 1.143 57.495 56.287 0.107 0.000 0.958 336 K CB -0.146 32.390 32.500 0.060 0.000 0.766 336 K HN 0.461 nan 8.250 nan 0.000 0.474 337 D N 0.566 121.031 120.400 0.108 0.000 2.407 337 D HA 0.144 4.784 4.640 0.000 0.000 0.208 337 D C 0.715 177.081 176.300 0.110 0.000 1.083 337 D CA 0.577 54.635 54.000 0.097 0.000 0.844 337 D CB 1.215 42.127 40.800 0.187 0.000 0.967 337 D HN 0.437 nan 8.370 nan 0.000 0.506 338 G N 0.015 108.926 108.800 0.184 0.000 2.317 338 G HA2 0.317 4.277 3.960 0.000 0.000 0.293 338 G HA3 0.317 4.277 3.960 0.000 0.000 0.293 338 G C -2.152 172.788 174.900 0.067 0.000 1.287 338 G CA -0.427 44.586 45.100 -0.144 0.000 0.850 338 G HN 0.021 nan 8.290 nan 0.000 0.515 339 V N 0.338 120.070 119.914 -0.304 0.000 2.789 339 V HA 0.699 4.819 4.120 0.000 0.000 0.311 339 V C -0.253 175.812 176.094 -0.049 0.000 1.073 339 V CA -0.919 61.354 62.300 -0.044 0.000 0.921 339 V CB 1.561 33.350 31.823 -0.057 0.000 1.009 339 V HN 0.775 nan 8.190 nan 0.000 0.426 340 L N 6.888 128.224 121.223 0.187 0.000 2.416 340 L HA 0.466 4.806 4.340 0.000 0.000 0.272 340 L C -0.057 176.889 176.870 0.127 0.000 1.161 340 L CA 0.105 55.087 54.840 0.236 0.000 0.845 340 L CB 0.915 43.109 42.059 0.225 0.000 1.119 340 L HN 0.701 nan 8.230 nan 0.000 0.464 341 I N -0.510 120.140 120.570 0.134 0.000 3.042 341 I HA 0.532 4.703 4.170 0.000 0.000 0.310 341 I C 0.339 176.516 176.117 0.100 0.000 1.117 341 I CA -0.838 60.523 61.300 0.100 0.000 1.003 341 I CB 1.992 40.047 38.000 0.092 0.000 1.228 341 I HN 0.558 nan 8.210 nan 0.000 0.443 342 S N 2.592 118.338 115.700 0.078 0.000 3.572 342 S HA -0.198 4.272 4.470 0.000 0.000 0.394 342 S C 0.363 175.004 174.600 0.068 0.000 0.923 342 S CA 1.313 59.551 58.200 0.063 0.000 1.291 342 S CB -1.642 61.588 63.200 0.049 0.000 0.914 342 S HN 1.106 nan 8.310 nan 0.000 0.545 343 E N -0.909 119.333 120.200 0.069 0.000 2.476 343 E HA -0.199 4.151 4.350 0.000 0.000 0.251 343 E C 1.159 177.801 176.600 0.071 0.000 1.130 343 E CA 1.331 57.769 56.400 0.064 0.000 0.736 343 E CB -1.902 27.829 29.700 0.053 0.000 1.298 343 E HN 1.901 nan 8.360 nan 0.000 0.400 344 G N -0.590 108.264 108.800 0.090 0.000 2.234 344 G HA2 -0.459 3.501 3.960 0.000 0.000 0.260 344 G HA3 -0.459 3.501 3.960 0.000 0.000 0.260 344 G C 0.799 175.768 174.900 0.115 0.000 0.987 344 G CA 0.621 45.784 45.100 0.104 0.000 0.625 344 G HN 0.439 nan 8.290 nan 0.000 0.532 345 Q N 0.137 120.000 119.800 0.104 0.000 2.297 345 Q HA 0.306 4.646 4.340 0.000 0.000 0.204 345 Q C 1.575 177.673 176.000 0.162 0.000 0.962 345 Q CA 0.862 56.731 55.803 0.110 0.000 0.879 345 Q CB 0.186 28.971 28.738 0.079 0.000 0.947 345 Q HN 0.692 nan 8.270 nan 0.000 0.462 346 G N -0.352 108.558 108.800 0.183 0.000 2.714 346 G HA2 0.555 4.515 3.960 0.000 0.000 0.292 346 G HA3 0.555 4.515 3.960 0.000 0.000 0.292 346 G C -1.857 173.230 174.900 0.312 0.000 1.308 346 G CA -0.527 44.719 45.100 0.243 0.000 0.964 346 G HN 0.096 nan 8.290 nan 0.000 0.484 347 F N 0.679 120.706 119.950 0.129 0.000 2.831 347 F HA 0.551 5.078 4.527 0.000 0.000 0.346 347 F C -0.496 175.384 175.800 0.132 0.000 1.224 347 F CA -0.888 57.183 58.000 0.118 0.000 1.048 347 F CB 1.895 40.948 39.000 0.089 0.000 1.339 347 F HN 0.387 nan 8.300 nan 0.000 0.514 348 M N 6.105 125.541 119.600 -0.274 0.000 2.113 348 M HA 0.308 4.788 4.480 0.000 0.000 0.352 348 M C 0.224 176.320 176.300 -0.340 0.000 1.170 348 M CA -0.441 54.784 55.300 -0.124 0.000 1.053 348 M CB 1.155 33.801 32.600 0.077 0.000 1.601 348 M HN 0.775 nan 8.290 nan 0.000 0.459 349 T N 1.108 115.590 114.554 -0.121 0.000 2.802 349 T HA 0.136 4.486 4.350 0.000 0.000 0.305 349 T C 0.954 175.613 174.700 -0.067 0.000 1.053 349 T CA -0.280 61.763 62.100 -0.094 0.000 1.058 349 T CB 0.917 69.857 68.868 0.120 0.000 0.988 349 T HN 0.908 nan 8.240 nan 0.000 0.539 350 R N 0.231 120.587 120.500 -0.240 0.000 2.090 350 R HA -0.069 4.271 4.340 0.000 0.000 0.228 350 R C 2.250 178.391 176.300 -0.264 0.000 1.110 350 R CA 1.399 57.157 56.100 -0.570 0.000 0.973 350 R CB -0.291 29.438 30.300 -0.953 0.000 0.869 350 R HN 0.833 nan 8.270 nan 0.000 0.440 351 E N -0.069 120.067 120.200 -0.106 0.000 2.107 351 E HA -0.167 4.183 4.350 0.000 0.000 0.191 351 E C 1.508 178.139 176.600 0.053 0.000 0.982 351 E CA 1.065 57.450 56.400 -0.025 0.000 0.809 351 E CB -0.349 29.364 29.700 0.021 0.000 0.756 351 E HN 0.347 nan 8.360 nan 0.000 0.459 352 F N 0.732 120.675 119.950 -0.013 0.000 2.134 352 F HA -0.120 4.407 4.527 0.000 0.000 0.299 352 F C 1.686 177.503 175.800 0.029 0.000 1.097 352 F CA 1.359 59.368 58.000 0.016 0.000 1.264 352 F CB -0.374 38.638 39.000 0.021 0.000 1.001 352 F HN 0.038 nan 8.300 nan 0.000 0.479 353 L N 0.541 121.665 121.223 -0.165 0.000 2.127 353 L HA -0.241 4.099 4.340 0.000 0.000 0.211 353 L C 2.825 179.619 176.870 -0.127 0.000 1.089 353 L CA 1.901 56.632 54.840 -0.181 0.000 0.757 353 L CB -1.240 40.840 42.059 0.035 0.000 0.899 353 L HN 0.273 nan 8.230 nan 0.000 0.434 354 K N -0.284 120.060 120.400 -0.093 0.000 2.116 354 K HA -0.082 4.238 4.320 0.000 0.000 0.203 354 K C 2.103 178.674 176.600 -0.048 0.000 1.052 354 K CA 1.362 57.621 56.287 -0.046 0.000 0.952 354 K CB -1.072 31.401 32.500 -0.044 0.000 0.729 354 K HN 0.373 nan 8.250 nan 0.000 0.446 355 S N 1.197 116.849 115.700 -0.080 0.000 2.372 355 S HA -0.099 4.371 4.470 0.000 0.000 0.227 355 S C 1.084 175.648 174.600 -0.061 0.000 1.044 355 S CA 0.837 59.003 58.200 -0.056 0.000 1.050 355 S CB -0.788 62.384 63.200 -0.046 0.000 0.901 355 S HN 0.522 nan 8.310 nan 0.000 0.447 356 L N 3.581 124.729 121.223 -0.124 0.000 2.678 356 L HA -0.063 4.277 4.340 0.000 0.000 0.285 356 L C 0.987 177.887 176.870 0.050 0.000 1.233 356 L CA -0.224 54.584 54.840 -0.052 0.000 0.920 356 L CB -0.146 41.898 42.059 -0.025 0.000 1.176 356 L HN 0.421 nan 8.230 nan 0.000 0.495 357 R N 2.637 123.177 120.500 0.066 0.000 2.705 357 R HA -0.027 4.313 4.340 0.000 0.000 0.264 357 R C -0.334 176.036 176.300 0.116 0.000 0.988 357 R CA -0.347 55.804 56.100 0.086 0.000 1.103 357 R CB 0.040 30.395 30.300 0.092 0.000 0.950 357 R HN 0.344 nan 8.270 nan 0.000 0.427 358 K N 2.181 122.602 120.400 0.035 0.000 2.469 358 K HA 0.038 4.359 4.320 0.000 0.000 0.274 358 K C -1.617 174.892 176.600 -0.152 0.000 0.983 358 K CA -0.820 55.440 56.287 -0.044 0.000 0.974 358 K CB 0.409 32.875 32.500 -0.056 0.000 0.913 358 K HN 0.559 nan 8.250 nan 0.000 0.493 359 P HA 0.065 nan 4.420 nan 0.000 0.254 359 P C -0.154 176.972 177.300 -0.292 0.000 1.494 359 P CA 0.228 63.135 63.100 -0.321 0.000 0.961 359 P CB 0.185 31.652 31.700 -0.389 0.000 1.493 360 F N 0.605 120.527 119.950 -0.046 0.000 2.293 360 F HA 0.152 4.679 4.527 0.000 0.000 0.297 360 F C 2.555 178.470 175.800 0.192 0.000 1.089 360 F CA 1.363 59.372 58.000 0.014 0.000 1.377 360 F CB -1.207 37.757 39.000 -0.060 0.000 1.051 360 F HN 0.036 nan 8.300 nan 0.000 0.511 361 G N -0.872 108.069 108.800 0.236 0.000 2.598 361 G HA2 -0.144 3.816 3.960 0.000 0.000 0.215 361 G HA3 -0.144 3.816 3.960 0.000 0.000 0.215 361 G C 1.030 176.014 174.900 0.140 0.000 1.131 361 G CA 0.688 45.877 45.100 0.148 0.000 0.785 361 G HN 0.231 nan 8.290 nan 0.000 0.539 362 D N -0.322 120.166 120.400 0.146 0.000 2.340 362 D HA 0.081 4.721 4.640 0.000 0.000 0.217 362 D C 1.586 177.996 176.300 0.183 0.000 1.081 362 D CA -0.220 53.845 54.000 0.108 0.000 0.842 362 D CB 0.084 40.905 40.800 0.035 0.000 0.934 362 D HN 0.569 nan 8.370 nan 0.000 0.511 363 F N -0.637 119.351 119.950 0.064 0.000 2.374 363 F HA 0.132 4.659 4.527 0.000 0.000 0.291 363 F C 1.819 177.703 175.800 0.139 0.000 1.084 363 F CA 0.189 58.257 58.000 0.114 0.000 1.413 363 F CB -0.017 39.081 39.000 0.164 0.000 1.099 363 F HN -0.254 nan 8.300 nan 0.000 0.534 364 M N 0.957 120.295 119.600 -0.438 0.000 2.388 364 M HA 0.022 4.502 4.480 0.000 0.000 0.265 364 M C 1.989 178.308 176.300 0.033 0.000 1.088 364 M CA 0.979 56.053 55.300 -0.376 0.000 1.134 364 M CB -0.767 31.651 32.600 -0.303 0.000 1.384 364 M HN 0.306 nan 8.290 nan 0.000 0.447 365 E N 0.960 121.235 120.200 0.126 0.000 2.058 365 E HA -0.138 4.212 4.350 0.000 0.000 0.194 365 E C -0.987 175.704 176.600 0.151 0.000 0.997 365 E CA 1.802 58.320 56.400 0.197 0.000 0.801 365 E CB -1.198 28.556 29.700 0.091 0.000 0.746 365 E HN 0.203 nan 8.360 nan 0.000 0.450 366 P HA -0.175 nan 4.420 nan 0.000 0.216 366 P C 0.789 178.092 177.300 0.005 0.000 1.150 366 P CA 1.700 64.814 63.100 0.023 0.000 0.837 366 P CB 0.002 31.684 31.700 -0.029 0.000 0.786 367 K N -1.131 119.214 120.400 -0.091 0.000 2.057 367 K HA -0.064 4.256 4.320 0.000 0.000 0.206 367 K C 2.001 178.575 176.600 -0.043 0.000 1.050 367 K CA 1.347 57.540 56.287 -0.156 0.000 0.935 367 K CB -1.489 30.811 32.500 -0.333 0.000 0.715 367 K HN 0.227 nan 8.250 nan 0.000 0.439 368 F N 2.086 122.041 119.950 0.008 0.000 2.171 368 F HA -0.117 4.410 4.527 0.000 0.000 0.300 368 F C 2.344 178.170 175.800 0.042 0.000 1.090 368 F CA 1.253 59.267 58.000 0.023 0.000 1.293 368 F CB -0.360 38.638 39.000 -0.004 0.000 1.013 368 F HN 0.161 nan 8.300 nan 0.000 0.486 369 E N -0.532 119.810 120.200 0.236 0.000 2.051 369 E HA -0.254 4.096 4.350 0.000 0.000 0.192 369 E C 2.079 178.774 176.600 0.159 0.000 0.991 369 E CA 1.576 58.072 56.400 0.161 0.000 0.799 369 E CB -0.456 29.319 29.700 0.126 0.000 0.748 369 E HN 0.407 nan 8.360 nan 0.000 0.449 370 F N 1.498 121.465 119.950 0.028 0.000 2.102 370 F HA -0.172 4.355 4.527 0.000 0.000 0.298 370 F C 2.187 178.036 175.800 0.082 0.000 1.105 370 F CA 1.480 59.495 58.000 0.025 0.000 1.239 370 F CB -0.514 38.456 39.000 -0.049 0.000 0.991 370 F HN -0.045 nan 8.300 nan 0.000 0.474 371 A N 0.116 122.908 122.820 -0.046 0.000 1.892 371 A HA -0.221 4.099 4.320 0.000 0.000 0.218 371 A C 2.416 179.975 177.584 -0.042 0.000 1.188 371 A CA 2.230 54.221 52.037 -0.076 0.000 0.631 371 A CB -1.639 17.385 19.000 0.040 0.000 0.822 371 A HN 0.403 nan 8.150 nan 0.000 0.447 372 V N -0.182 119.745 119.914 0.022 0.000 2.295 372 V HA -0.215 3.905 4.120 0.000 0.000 0.246 372 V C 2.504 178.578 176.094 -0.034 0.000 1.049 372 V CA 2.510 64.825 62.300 0.025 0.000 1.024 372 V CB -0.503 31.359 31.823 0.065 0.000 0.648 372 V HN 0.475 nan 8.190 nan 0.000 0.447 373 K N -0.799 119.569 120.400 -0.053 0.000 2.063 373 K HA -0.193 4.127 4.320 0.000 0.000 0.208 373 K C 2.043 178.560 176.600 -0.137 0.000 1.048 373 K CA 2.079 58.321 56.287 -0.076 0.000 0.928 373 K CB -0.690 31.787 32.500 -0.038 0.000 0.713 373 K HN 0.561 nan 8.250 nan 0.000 0.442 374 F N 2.414 122.095 119.950 -0.449 0.000 2.146 374 F HA -0.148 4.379 4.527 0.000 0.000 0.298 374 F C 1.732 177.357 175.800 -0.291 0.000 1.096 374 F CA 1.327 59.023 58.000 -0.506 0.000 1.275 374 F CB -0.237 38.208 39.000 -0.926 0.000 1.008 374 F HN 0.084 nan 8.300 nan 0.000 0.480 375 N N 0.564 119.181 118.700 -0.139 0.000 2.381 375 N HA -0.068 4.672 4.740 0.000 0.000 0.182 375 N C 1.871 177.279 175.510 -0.171 0.000 1.025 375 N CA 1.010 53.975 53.050 -0.141 0.000 0.888 375 N CB -0.643 37.833 38.487 -0.018 0.000 0.965 375 N HN 0.367 nan 8.380 nan 0.000 0.438 376 A N 0.668 123.392 122.820 -0.159 0.000 2.070 376 A HA -0.049 4.271 4.320 0.000 0.000 0.220 376 A C 2.029 179.501 177.584 -0.186 0.000 1.159 376 A CA 0.769 52.725 52.037 -0.135 0.000 0.656 376 A CB -0.579 18.359 19.000 -0.103 0.000 0.800 376 A HN 0.260 nan 8.150 nan 0.000 0.453 377 L N -0.706 120.340 121.223 -0.296 0.000 2.465 377 L HA -0.062 4.278 4.340 0.000 0.000 0.224 377 L C 0.195 176.864 176.870 -0.334 0.000 1.145 377 L CA 0.620 55.247 54.840 -0.354 0.000 0.834 377 L CB -0.726 41.021 42.059 -0.519 0.000 0.944 377 L HN 0.511 nan 8.230 nan 0.000 0.451 378 E N 0.389 120.435 120.200 -0.256 0.000 2.360 378 E HA -0.222 4.128 4.350 0.000 0.000 0.238 378 E C -0.178 176.351 176.600 -0.119 0.000 1.186 378 E CA 0.051 56.367 56.400 -0.141 0.000 0.719 378 E CB -2.035 27.631 29.700 -0.057 0.000 1.236 378 E HN 0.482 nan 8.360 nan 0.000 0.386 379 L N 1.304 122.383 121.223 -0.239 0.000 2.452 379 L HA 0.165 4.505 4.340 0.000 0.000 0.267 379 L C 1.070 177.926 176.870 -0.024 0.000 1.188 379 L CA 0.015 54.760 54.840 -0.159 0.000 0.821 379 L CB 0.225 42.112 42.059 -0.287 0.000 1.102 379 L HN 0.184 nan 8.230 nan 0.000 0.470 380 D N -0.874 119.547 120.400 0.035 0.000 2.506 380 D HA 0.124 4.765 4.640 0.000 0.000 0.254 380 D C 0.306 176.602 176.300 -0.006 0.000 1.089 380 D CA -0.635 53.377 54.000 0.021 0.000 1.050 380 D CB 0.629 41.431 40.800 0.002 0.000 1.221 380 D HN 0.339 nan 8.370 nan 0.000 0.589 381 D N -0.528 119.877 120.400 0.007 0.000 2.123 381 D HA -0.181 4.459 4.640 0.000 0.000 0.196 381 D C 1.994 178.164 176.300 -0.218 0.000 0.992 381 D CA 2.210 56.152 54.000 -0.097 0.000 0.833 381 D CB -0.251 40.656 40.800 0.179 0.000 0.954 381 D HN 0.519 nan 8.370 nan 0.000 0.455 382 S N 0.989 116.624 115.700 -0.109 0.000 2.368 382 S HA -0.165 4.305 4.470 0.000 0.000 0.225 382 S C 1.562 176.123 174.600 -0.065 0.000 1.030 382 S CA 1.065 59.167 58.200 -0.162 0.000 0.999 382 S CB -0.210 62.748 63.200 -0.403 0.000 0.844 382 S HN 0.064 nan 8.310 nan 0.000 0.459 383 D N 2.130 122.509 120.400 -0.034 0.000 2.084 383 D HA -0.004 4.637 4.640 0.000 0.000 0.194 383 D C 2.075 178.419 176.300 0.072 0.000 0.990 383 D CA 1.115 55.138 54.000 0.038 0.000 0.826 383 D CB -0.554 40.274 40.800 0.047 0.000 0.971 383 D HN 0.366 nan 8.370 nan 0.000 0.453 384 L N 0.957 122.190 121.223 0.017 0.000 2.042 384 L HA -0.179 4.162 4.340 0.000 0.000 0.210 384 L C 2.637 179.548 176.870 0.069 0.000 1.076 384 L CA 1.189 56.092 54.840 0.104 0.000 0.749 384 L CB -0.534 41.560 42.059 0.057 0.000 0.893 384 L HN -0.030 nan 8.230 nan 0.000 0.432 385 A N 0.535 123.224 122.820 -0.218 0.000 1.903 385 A HA -0.250 4.070 4.320 0.000 0.000 0.219 385 A C 2.194 179.941 177.584 0.272 0.000 1.191 385 A CA 2.186 54.208 52.037 -0.025 0.000 0.638 385 A CB -0.809 18.163 19.000 -0.046 0.000 0.823 385 A HN 0.442 nan 8.150 nan 0.000 0.451 386 I N -2.527 118.178 120.570 0.225 0.000 2.333 386 I HA -0.126 4.044 4.170 0.000 0.000 0.246 386 I C 2.332 178.626 176.117 0.295 0.000 1.106 386 I CA 1.144 62.599 61.300 0.257 0.000 1.411 386 I CB -0.463 37.666 38.000 0.214 0.000 1.082 386 I HN 0.366 nan 8.210 nan 0.000 0.420 387 F N 2.200 122.246 119.950 0.160 0.000 2.120 387 F HA -0.226 4.301 4.527 0.000 0.000 0.300 387 F C 2.230 178.132 175.800 0.170 0.000 1.095 387 F CA 1.549 59.650 58.000 0.167 0.000 1.249 387 F CB -0.354 38.752 39.000 0.177 0.000 0.995 387 F HN -0.089 nan 8.300 nan 0.000 0.480 388 I N -0.123 120.518 120.570 0.119 0.000 2.252 388 I HA -0.281 3.889 4.170 0.000 0.000 0.245 388 I C 2.638 178.816 176.117 0.102 0.000 1.102 388 I CA 1.210 62.532 61.300 0.036 0.000 1.385 388 I CB -0.817 37.267 38.000 0.141 0.000 1.064 388 I HN 0.202 nan 8.210 nan 0.000 0.414 389 A N 0.157 123.116 122.820 0.232 0.000 1.933 389 A HA -0.132 4.188 4.320 0.000 0.000 0.218 389 A C 2.406 180.042 177.584 0.086 0.000 1.175 389 A CA 1.490 53.632 52.037 0.176 0.000 0.628 389 A CB -0.849 18.263 19.000 0.186 0.000 0.814 389 A HN 0.242 nan 8.150 nan 0.000 0.444 390 V N 0.194 120.147 119.914 0.065 0.000 2.343 390 V HA -0.268 3.852 4.120 0.000 0.000 0.247 390 V C 2.403 178.481 176.094 -0.027 0.000 1.051 390 V CA 2.017 64.343 62.300 0.044 0.000 1.036 390 V CB -0.658 31.218 31.823 0.089 0.000 0.654 390 V HN 0.581 nan 8.190 nan 0.000 0.451 391 I N -0.362 120.120 120.570 -0.147 0.000 2.226 391 I HA -0.267 3.904 4.170 0.000 0.000 0.245 391 I C 2.259 178.359 176.117 -0.029 0.000 1.100 391 I CA 1.823 63.036 61.300 -0.146 0.000 1.374 391 I CB -0.313 37.532 38.000 -0.259 0.000 1.057 391 I HN 0.239 nan 8.210 nan 0.000 0.413 392 I N 0.196 120.768 120.570 0.004 0.000 2.226 392 I HA -0.239 3.932 4.170 0.000 0.000 0.245 392 I C 1.156 177.342 176.117 0.114 0.000 1.100 392 I CA 0.905 62.239 61.300 0.056 0.000 1.374 392 I CB -0.174 37.838 38.000 0.020 0.000 1.057 392 I HN 0.139 nan 8.210 nan 0.000 0.413 393 L N 1.849 123.136 121.223 0.107 0.000 2.821 393 L HA 0.136 4.476 4.340 0.000 0.000 0.239 393 L C 0.180 177.099 176.870 0.081 0.000 1.391 393 L CA 0.541 55.456 54.840 0.124 0.000 1.231 393 L CB -1.444 40.691 42.059 0.127 0.000 1.598 393 L HN 0.081 nan 8.230 nan 0.000 0.428 394 S N 0.276 116.017 115.700 0.069 0.000 2.416 394 S HA 0.269 4.739 4.470 0.000 0.000 0.287 394 S C 1.480 176.103 174.600 0.038 0.000 1.139 394 S CA -0.312 57.915 58.200 0.044 0.000 1.058 394 S CB 1.485 64.703 63.200 0.030 0.000 0.967 394 S HN 0.622 nan 8.310 nan 0.000 0.495 395 G N 1.952 110.769 108.800 0.029 0.000 2.708 395 G HA2 -0.128 3.832 3.960 0.000 0.000 0.210 395 G HA3 -0.128 3.832 3.960 0.000 0.000 0.210 395 G C 0.769 175.668 174.900 -0.002 0.000 1.141 395 G CA 0.273 45.384 45.100 0.018 0.000 0.788 395 G HN 0.781 nan 8.290 nan 0.000 0.531 396 D N -0.399 119.992 120.400 -0.015 0.000 2.363 396 D HA 0.046 4.687 4.640 0.000 0.000 0.214 396 D C 0.607 176.850 176.300 -0.095 0.000 1.093 396 D CA -0.502 53.472 54.000 -0.043 0.000 0.837 396 D CB 0.060 40.838 40.800 -0.037 0.000 0.948 396 D HN -0.102 nan 8.370 nan 0.000 0.507 397 R N 2.023 122.465 120.500 -0.096 0.000 2.570 397 R HA 0.228 4.568 4.340 0.000 0.000 0.277 397 R C -2.222 173.949 176.300 -0.214 0.000 1.039 397 R CA -1.809 54.160 56.100 -0.218 0.000 1.065 397 R CB -0.847 29.415 30.300 -0.063 0.000 0.964 397 R HN 0.158 nan 8.270 nan 0.000 0.428 398 P HA 0.059 nan 4.420 nan 0.000 0.264 398 P C 0.638 177.914 177.300 -0.040 0.000 1.193 398 P CA 0.461 63.452 63.100 -0.182 0.000 0.763 398 P CB 0.517 32.091 31.700 -0.210 0.000 0.810 399 G N 1.924 110.721 108.800 -0.005 0.000 2.175 399 G HA2 -0.217 3.744 3.960 0.000 0.000 0.244 399 G HA3 -0.217 3.744 3.960 0.000 0.000 0.244 399 G C 0.005 174.925 174.900 0.033 0.000 0.982 399 G CA -0.461 44.659 45.100 0.033 0.000 0.641 399 G HN 0.467 nan 8.290 nan 0.000 0.527 400 L N 0.414 121.648 121.223 0.019 0.000 2.525 400 L HA 0.232 4.573 4.340 0.000 0.000 0.278 400 L C 2.024 178.897 176.870 0.005 0.000 1.218 400 L CA -0.105 54.744 54.840 0.015 0.000 0.878 400 L CB 0.580 42.644 42.059 0.008 0.000 1.127 400 L HN 0.140 nan 8.230 nan 0.000 0.492 401 L N 1.973 123.196 121.223 0.000 0.000 2.298 401 L HA 0.122 4.462 4.340 0.000 0.000 0.209 401 L C 0.645 177.510 176.870 -0.008 0.000 1.084 401 L CA 0.488 55.325 54.840 -0.004 0.000 0.816 401 L CB -0.037 42.017 42.059 -0.007 0.000 0.967 401 L HN 0.611 nan 8.230 nan 0.000 0.460 402 N N -0.700 117.993 118.700 -0.012 0.000 2.675 402 N HA 0.161 4.901 4.740 0.000 0.000 0.254 402 N C 0.265 175.769 175.510 -0.010 0.000 1.224 402 N CA -0.053 52.989 53.050 -0.013 0.000 0.777 402 N CB 1.390 39.866 38.487 -0.019 0.000 1.256 402 N HN -0.243 nan 8.380 nan 0.000 0.531 403 V N 2.538 122.450 119.914 -0.004 0.000 2.548 403 V HA -0.112 4.008 4.120 0.000 0.000 0.249 403 V C 2.440 178.537 176.094 0.005 0.000 1.055 403 V CA 1.269 63.570 62.300 0.001 0.000 1.065 403 V CB -0.312 31.513 31.823 0.002 0.000 0.681 403 V HN 0.577 nan 8.190 nan 0.000 0.462 404 K N 0.863 121.265 120.400 0.003 0.000 2.001 404 K HA -0.185 4.135 4.320 0.000 0.000 0.214 404 K C -0.080 176.525 176.600 0.009 0.000 1.050 404 K CA 2.198 58.489 56.287 0.006 0.000 0.934 404 K CB -1.211 31.291 32.500 0.003 0.000 0.718 404 K HN 0.417 nan 8.250 nan 0.000 0.443 405 P HA -0.148 nan 4.420 nan 0.000 0.220 405 P C 1.444 178.751 177.300 0.012 0.000 1.148 405 P CA 1.386 64.488 63.100 0.002 0.000 0.803 405 P CB -0.102 31.591 31.700 -0.012 0.000 0.782 406 I N 0.151 120.729 120.570 0.013 0.000 2.286 406 I HA -0.170 4.000 4.170 0.000 0.000 0.245 406 I C 2.551 178.695 176.117 0.044 0.000 1.104 406 I CA 1.385 62.704 61.300 0.032 0.000 1.397 406 I CB -0.674 37.343 38.000 0.029 0.000 1.072 406 I HN -0.067 nan 8.210 nan 0.000 0.417 407 E N 0.765 120.986 120.200 0.035 0.000 2.106 407 E HA -0.211 4.139 4.350 0.000 0.000 0.192 407 E C 1.665 178.291 176.600 0.043 0.000 0.984 407 E CA 1.187 57.611 56.400 0.040 0.000 0.806 407 E CB -0.056 29.663 29.700 0.032 0.000 0.750 407 E HN 0.432 nan 8.360 nan 0.000 0.458 408 D N 0.850 121.270 120.400 0.035 0.000 2.092 408 D HA -0.164 4.476 4.640 0.000 0.000 0.193 408 D C 1.973 178.299 176.300 0.043 0.000 0.994 408 D CA 1.003 55.023 54.000 0.034 0.000 0.828 408 D CB -0.247 40.567 40.800 0.024 0.000 0.963 408 D HN 0.180 nan 8.370 nan 0.000 0.450 409 I N 0.501 121.100 120.570 0.048 0.000 2.226 409 I HA -0.254 3.916 4.170 0.000 0.000 0.245 409 I C 2.586 178.748 176.117 0.075 0.000 1.100 409 I CA 0.968 62.304 61.300 0.062 0.000 1.374 409 I CB -0.283 37.761 38.000 0.074 0.000 1.057 409 I HN 0.023 nan 8.210 nan 0.000 0.413 410 Q N 0.759 120.606 119.800 0.078 0.000 2.135 410 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 410 Q C 1.667 177.726 176.000 0.097 0.000 0.981 410 Q CA 1.781 57.638 55.803 0.089 0.000 0.856 410 Q CB 0.036 28.823 28.738 0.081 0.000 0.902 410 Q HN 0.476 nan 8.270 nan 0.000 0.425 411 D N 0.212 120.661 120.400 0.082 0.000 2.117 411 D HA -0.165 4.475 4.640 0.000 0.000 0.197 411 D C 1.603 177.950 176.300 0.079 0.000 0.987 411 D CA 0.816 54.866 54.000 0.084 0.000 0.829 411 D CB -0.476 40.361 40.800 0.063 0.000 0.961 411 D HN 0.238 nan 8.370 nan 0.000 0.460 412 N N 0.578 119.318 118.700 0.067 0.000 2.120 412 N HA -0.098 4.642 4.740 0.000 0.000 0.188 412 N C 1.955 177.509 175.510 0.074 0.000 1.024 412 N CA 0.627 53.712 53.050 0.059 0.000 0.852 412 N CB -0.235 38.282 38.487 0.051 0.000 1.003 412 N HN 0.201 nan 8.380 nan 0.000 0.424 413 L N 0.273 121.554 121.223 0.097 0.000 2.093 413 L HA -0.081 4.259 4.340 0.000 0.000 0.208 413 L C 2.373 179.334 176.870 0.152 0.000 1.085 413 L CA 0.561 55.474 54.840 0.123 0.000 0.755 413 L CB -0.312 41.827 42.059 0.132 0.000 0.904 413 L HN 0.137 nan 8.230 nan 0.000 0.435 414 L N -0.912 120.414 121.223 0.172 0.000 2.056 414 L HA -0.213 4.128 4.340 0.000 0.000 0.207 414 L C 2.676 179.603 176.870 0.096 0.000 1.078 414 L CA 1.131 56.125 54.840 0.257 0.000 0.749 414 L CB -0.431 41.819 42.059 0.320 0.000 0.901 414 L HN 0.272 nan 8.230 nan 0.000 0.433 415 Q N -0.265 119.561 119.800 0.043 0.000 2.062 415 Q HA -0.282 4.058 4.340 0.000 0.000 0.209 415 Q C 2.381 178.356 176.000 -0.042 0.000 0.996 415 Q CA 2.263 58.047 55.803 -0.031 0.000 0.859 415 Q CB -0.333 28.405 28.738 -0.000 0.000 0.920 415 Q HN 0.583 nan 8.270 nan 0.000 0.415 416 A N 0.244 123.076 122.820 0.021 0.000 1.933 416 A HA -0.165 4.155 4.320 0.000 0.000 0.218 416 A C 1.977 179.584 177.584 0.038 0.000 1.175 416 A CA 1.205 53.262 52.037 0.033 0.000 0.628 416 A CB -0.591 18.452 19.000 0.071 0.000 0.814 416 A HN 0.385 nan 8.150 nan 0.000 0.444 417 L N 0.059 121.334 121.223 0.086 0.000 2.093 417 L HA -0.102 4.238 4.340 0.000 0.000 0.208 417 L C 2.160 179.058 176.870 0.046 0.000 1.085 417 L CA 2.585 57.515 54.840 0.151 0.000 0.755 417 L CB -0.610 41.651 42.059 0.336 0.000 0.904 417 L HN 0.596 nan 8.230 nan 0.000 0.435 418 E N -0.956 119.110 120.200 -0.224 0.000 2.072 418 E HA -0.236 4.114 4.350 0.000 0.000 0.191 418 E C 2.183 178.649 176.600 -0.222 0.000 0.985 418 E CA 1.205 57.288 56.400 -0.528 0.000 0.801 418 E CB -0.159 28.959 29.700 -0.970 0.000 0.750 418 E HN 0.446 nan 8.360 nan 0.000 0.452 419 L N 1.226 122.364 121.223 -0.141 0.000 2.027 419 L HA -0.196 4.144 4.340 0.000 0.000 0.206 419 L C 2.499 179.349 176.870 -0.033 0.000 1.074 419 L CA 1.975 56.770 54.840 -0.074 0.000 0.745 419 L CB -0.611 41.416 42.059 -0.052 0.000 0.898 419 L HN 0.152 nan 8.230 nan 0.000 0.433 420 Q N -0.258 119.538 119.800 -0.008 0.000 2.096 420 Q HA -0.240 4.101 4.340 0.000 0.000 0.208 420 Q C 2.039 178.065 176.000 0.042 0.000 0.993 420 Q CA 2.513 58.325 55.803 0.015 0.000 0.862 420 Q CB -0.585 28.179 28.738 0.043 0.000 0.915 420 Q HN 0.619 nan 8.270 nan 0.000 0.416 421 L N -0.485 120.782 121.223 0.074 0.000 2.109 421 L HA -0.092 4.248 4.340 0.000 0.000 0.207 421 L C 2.400 179.335 176.870 0.107 0.000 1.086 421 L CA 1.266 56.193 54.840 0.146 0.000 0.760 421 L CB -0.312 41.824 42.059 0.129 0.000 0.910 421 L HN 0.161 nan 8.230 nan 0.000 0.437 422 K N -0.128 120.291 120.400 0.032 0.000 2.097 422 K HA -0.144 4.177 4.320 0.000 0.000 0.205 422 K C 1.922 178.523 176.600 0.002 0.000 1.050 422 K CA 1.104 57.399 56.287 0.013 0.000 0.938 422 K CB -0.061 32.427 32.500 -0.020 0.000 0.718 422 K HN 0.058 nan 8.250 nan 0.000 0.442 423 L N 0.800 122.014 121.223 -0.015 0.000 2.131 423 L HA -0.067 4.273 4.340 0.000 0.000 0.206 423 L C 1.922 178.747 176.870 -0.076 0.000 1.087 423 L CA 1.426 56.242 54.840 -0.039 0.000 0.767 423 L CB -0.591 41.443 42.059 -0.042 0.000 0.917 423 L HN 0.172 nan 8.230 nan 0.000 0.441 424 N N -1.166 117.475 118.700 -0.098 0.000 2.368 424 N HA -0.086 4.654 4.740 0.000 0.000 0.176 424 N C 0.239 175.458 175.510 -0.485 0.000 1.021 424 N CA 0.815 53.700 53.050 -0.274 0.000 0.888 424 N CB 0.279 38.607 38.487 -0.266 0.000 0.995 424 N HN 0.353 nan 8.380 nan 0.000 0.437 425 H N -0.417 118.628 119.070 -0.043 0.000 2.380 425 H HA 0.257 4.813 4.556 0.000 0.000 0.231 425 H C -1.838 173.472 175.328 -0.031 0.000 1.415 425 H CA -1.210 54.814 56.048 -0.041 0.000 1.433 425 H CB 1.615 31.349 29.762 -0.047 0.000 1.544 425 H HN 0.290 nan 8.280 nan 0.000 0.503 426 P HA -0.060 nan 4.420 nan 0.000 0.222 426 P C 0.884 178.197 177.300 0.021 0.000 1.153 426 P CA 0.831 63.941 63.100 0.017 0.000 0.798 426 P CB 0.658 32.352 31.700 -0.010 0.000 0.796 427 E N -0.301 119.913 120.200 0.025 0.000 2.403 427 E HA 0.102 4.452 4.350 0.000 0.000 0.188 427 E C 0.056 176.670 176.600 0.023 0.000 1.056 427 E CA -0.020 56.391 56.400 0.018 0.000 0.892 427 E CB 0.146 29.851 29.700 0.009 0.000 1.049 427 E HN 0.006 nan 8.360 nan 0.000 0.465 428 S N 1.029 116.752 115.700 0.038 0.000 2.516 428 S HA 0.189 4.659 4.470 0.000 0.000 0.268 428 S C -0.380 174.223 174.600 0.006 0.000 1.251 428 S CA -0.583 57.627 58.200 0.016 0.000 1.153 428 S CB 0.452 63.661 63.200 0.016 0.000 1.009 428 S HN -0.035 nan 8.310 nan 0.000 0.479 429 S N 4.467 120.168 115.700 0.002 0.000 2.537 429 S HA 0.133 4.603 4.470 0.000 0.000 0.286 429 S C 0.498 175.103 174.600 0.009 0.000 1.299 429 S CA -0.281 57.924 58.200 0.009 0.000 1.067 429 S CB 0.499 63.702 63.200 0.005 0.000 0.864 429 S HN 0.796 nan 8.310 nan 0.000 0.494 430 Q N -0.078 119.742 119.800 0.032 0.000 2.480 430 Q HA -0.204 4.137 4.340 0.000 0.000 0.265 430 Q C 0.767 176.787 176.000 0.033 0.000 1.072 430 Q CA 0.261 56.094 55.803 0.050 0.000 1.018 430 Q CB -1.797 26.960 28.738 0.031 0.000 1.433 430 Q HN 0.753 nan 8.270 nan 0.000 0.513 431 L N -0.376 120.856 121.223 0.016 0.000 2.013 431 L HA -0.158 4.182 4.340 0.000 0.000 0.212 431 L C 1.882 178.761 176.870 0.015 0.000 1.073 431 L CA 2.486 57.302 54.840 -0.040 0.000 0.753 431 L CB -0.674 41.326 42.059 -0.099 0.000 0.890 431 L HN 0.383 nan 8.230 nan 0.000 0.432 432 F N 0.399 120.319 119.950 -0.050 0.000 2.063 432 F HA -0.335 4.192 4.527 0.001 0.000 0.298 432 F C 2.342 178.144 175.800 0.003 0.000 1.109 432 F CA 2.013 60.005 58.000 -0.013 0.000 1.212 432 F CB -1.024 37.984 39.000 0.012 0.000 0.973 432 F HN 0.187 nan 8.300 nan 0.000 0.480 433 A N -0.047 122.737 122.820 -0.060 0.000 1.883 433 A HA -0.240 4.080 4.320 0.000 0.000 0.217 433 A C 2.278 179.788 177.584 -0.123 0.000 1.186 433 A CA 2.051 54.006 52.037 -0.136 0.000 0.624 433 A CB -0.808 18.183 19.000 -0.014 0.000 0.822 433 A HN 0.487 nan 8.150 nan 0.000 0.444 434 K N -1.045 119.306 120.400 -0.082 0.000 2.103 434 K HA -0.123 4.197 4.320 0.000 0.000 0.207 434 K C 1.866 178.410 176.600 -0.094 0.000 1.048 434 K CA 1.289 57.530 56.287 -0.077 0.000 0.930 434 K CB -0.299 32.148 32.500 -0.088 0.000 0.716 434 K HN 0.371 nan 8.250 nan 0.000 0.444 435 L N 1.225 122.358 121.223 -0.149 0.000 2.056 435 L HA -0.097 4.243 4.340 0.000 0.000 0.207 435 L C 1.799 178.644 176.870 -0.041 0.000 1.078 435 L CA 1.499 56.228 54.840 -0.185 0.000 0.749 435 L CB -0.424 41.476 42.059 -0.264 0.000 0.901 435 L HN 0.130 nan 8.230 nan 0.000 0.433 436 L N -1.126 120.032 121.223 -0.108 0.000 2.083 436 L HA -0.240 4.100 4.340 0.000 0.000 0.209 436 L C 2.560 179.451 176.870 0.036 0.000 1.083 436 L CA 1.201 56.018 54.840 -0.039 0.000 0.752 436 L CB -0.573 41.346 42.059 -0.232 0.000 0.899 436 L HN 0.365 nan 8.230 nan 0.000 0.433 437 Q N -0.171 119.633 119.800 0.006 0.000 2.226 437 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 437 Q C 2.051 178.118 176.000 0.111 0.000 0.975 437 Q CA 1.014 56.842 55.803 0.042 0.000 0.866 437 Q CB 0.069 28.820 28.738 0.021 0.000 0.915 437 Q HN 0.336 nan 8.270 nan 0.000 0.440 438 K N 0.153 120.656 120.400 0.172 0.000 2.288 438 K HA -0.038 4.283 4.320 0.000 0.000 0.201 438 K C 1.772 178.571 176.600 0.331 0.000 1.048 438 K CA 0.803 57.281 56.287 0.318 0.000 0.956 438 K CB -0.087 32.690 32.500 0.462 0.000 0.746 438 K HN 0.319 nan 8.250 nan 0.000 0.461 439 M N 0.459 120.239 119.600 0.301 0.000 2.159 439 M HA -0.155 4.325 4.480 0.000 0.000 0.263 439 M C 1.939 178.299 176.300 0.101 0.000 1.063 439 M CA 1.527 56.955 55.300 0.214 0.000 1.110 439 M CB -0.452 32.254 32.600 0.177 0.000 1.374 439 M HN 0.069 nan 8.290 nan 0.000 0.411 440 T N 0.435 115.045 114.554 0.094 0.000 2.595 440 T HA -0.173 4.177 4.350 0.000 0.000 0.264 440 T C 1.221 175.948 174.700 0.045 0.000 1.058 440 T CA 1.785 63.919 62.100 0.057 0.000 1.166 440 T CB -0.568 68.332 68.868 0.054 0.000 0.863 440 T HN 0.387 nan 8.240 nan 0.000 0.415 441 D N 1.152 121.602 120.400 0.084 0.000 2.190 441 D HA -0.053 4.587 4.640 0.000 0.000 0.200 441 D C 2.018 178.253 176.300 -0.108 0.000 0.992 441 D CA 0.657 54.694 54.000 0.061 0.000 0.854 441 D CB -0.494 40.439 40.800 0.223 0.000 0.936 441 D HN 0.310 nan 8.370 nan 0.000 0.462 442 L N 0.190 121.311 121.223 -0.171 0.000 2.156 442 L HA -0.037 4.303 4.340 0.000 0.000 0.208 442 L C 2.553 179.337 176.870 -0.145 0.000 1.095 442 L CA 0.702 55.342 54.840 -0.332 0.000 0.770 442 L CB -0.010 41.899 42.059 -0.250 0.000 0.914 442 L HN -0.073 nan 8.230 nan 0.000 0.439 443 R N -0.498 119.965 120.500 -0.062 0.000 2.115 443 R HA -0.191 4.149 4.340 0.000 0.000 0.230 443 R C 2.162 178.446 176.300 -0.027 0.000 1.111 443 R CA 1.151 57.238 56.100 -0.022 0.000 0.976 443 R CB -0.240 30.057 30.300 -0.005 0.000 0.870 443 R HN 0.288 nan 8.270 nan 0.000 0.445 444 Q N 1.385 121.160 119.800 -0.042 0.000 2.079 444 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 444 Q C 1.847 177.813 176.000 -0.056 0.000 0.974 444 Q CA 1.494 57.276 55.803 -0.035 0.000 0.840 444 Q CB -0.211 28.514 28.738 -0.023 0.000 0.898 444 Q HN 0.333 nan 8.270 nan 0.000 0.430 445 I N -0.636 119.861 120.570 -0.121 0.000 2.315 445 I HA -0.209 3.961 4.170 0.000 0.000 0.248 445 I C 2.021 178.068 176.117 -0.117 0.000 1.117 445 I CA 0.614 61.801 61.300 -0.189 0.000 1.404 445 I CB -0.143 37.612 38.000 -0.409 0.000 1.071 445 I HN 0.047 nan 8.210 nan 0.000 0.419 446 V N 0.372 120.270 119.914 -0.027 0.000 2.307 446 V HA -0.270 3.850 4.120 0.000 0.000 0.245 446 V C 2.506 178.638 176.094 0.064 0.000 1.045 446 V CA 2.449 64.804 62.300 0.092 0.000 1.024 446 V CB -0.896 30.988 31.823 0.103 0.000 0.651 446 V HN 0.447 nan 8.190 nan 0.000 0.449 447 T N 0.730 115.299 114.554 0.026 0.000 2.684 447 T HA -0.259 4.092 4.350 0.000 0.000 0.267 447 T C 1.770 176.482 174.700 0.020 0.000 1.036 447 T CA 2.040 64.151 62.100 0.018 0.000 1.148 447 T CB -0.325 68.547 68.868 0.006 0.000 0.863 447 T HN 0.863 nan 8.240 nan 0.000 0.436 448 E N 0.314 120.524 120.200 0.017 0.000 2.216 448 E HA -0.181 4.169 4.350 0.000 0.000 0.192 448 E C 1.986 178.606 176.600 0.032 0.000 0.988 448 E CA 1.040 57.446 56.400 0.010 0.000 0.834 448 E CB -0.403 29.295 29.700 -0.003 0.000 0.772 448 E HN 0.644 nan 8.360 nan 0.000 0.479 449 H N 0.970 120.025 119.070 -0.025 0.000 2.353 449 H HA -0.082 4.474 4.556 0.000 0.000 0.300 449 H C 1.934 177.282 175.328 0.034 0.000 1.090 449 H CA 2.130 58.193 56.048 0.025 0.000 1.327 449 H CB -0.139 29.663 29.762 0.067 0.000 1.383 449 H HN 0.048 nan 8.280 nan 0.000 0.508 450 V N 0.689 120.624 119.914 0.035 0.000 2.324 450 V HA -0.297 3.824 4.120 0.000 0.000 0.250 450 V C 2.210 178.263 176.094 -0.068 0.000 1.060 450 V CA 2.113 64.396 62.300 -0.028 0.000 1.042 450 V CB -0.425 31.396 31.823 -0.003 0.000 0.650 450 V HN 0.553 nan 8.190 nan 0.000 0.450 451 Q N -0.805 118.963 119.800 -0.054 0.000 2.369 451 Q HA -0.015 4.326 4.340 0.000 0.000 0.206 451 Q C 2.042 177.983 176.000 -0.098 0.000 0.963 451 Q CA 1.147 56.913 55.803 -0.062 0.000 0.894 451 Q CB -0.359 28.355 28.738 -0.041 0.000 0.965 451 Q HN 0.539 nan 8.270 nan 0.000 0.475 452 L N -0.456 120.687 121.223 -0.133 0.000 2.127 452 L HA -0.009 4.331 4.340 0.000 0.000 0.203 452 L C 2.132 178.855 176.870 -0.246 0.000 1.080 452 L CA 0.468 55.196 54.840 -0.187 0.000 0.768 452 L CB -0.277 41.680 42.059 -0.171 0.000 0.924 452 L HN 0.131 nan 8.230 nan 0.000 0.444 453 L N -0.308 120.758 121.223 -0.263 0.000 2.353 453 L HA -0.186 4.154 4.340 0.000 0.000 0.220 453 L C 2.207 179.004 176.870 -0.121 0.000 1.133 453 L CA 0.723 55.447 54.840 -0.193 0.000 0.798 453 L CB -0.183 41.796 42.059 -0.133 0.000 0.922 453 L HN 0.429 nan 8.230 nan 0.000 0.445 454 Q N -1.184 118.548 119.800 -0.113 0.000 2.391 454 Q HA 0.050 4.390 4.340 0.000 0.000 0.211 454 Q C 1.871 177.807 176.000 -0.107 0.000 0.908 454 Q CA 0.522 56.275 55.803 -0.084 0.000 0.920 454 Q CB 0.106 28.811 28.738 -0.056 0.000 1.056 454 Q HN 0.286 nan 8.270 nan 0.000 0.523 455 V N 1.084 120.913 119.914 -0.141 0.000 3.593 455 V HA -0.041 4.079 4.120 0.000 0.000 0.275 455 V C 1.570 177.533 176.094 -0.219 0.000 1.237 455 V CA 0.852 63.056 62.300 -0.161 0.000 1.194 455 V CB -0.651 31.070 31.823 -0.170 0.000 0.949 455 V HN 0.206 nan 8.190 nan 0.000 0.467 456 I N -0.425 120.015 120.570 -0.216 0.000 3.739 456 I HA 0.111 4.281 4.170 0.000 0.000 0.272 456 I C 2.554 178.576 176.117 -0.158 0.000 1.167 456 I CA 0.985 62.120 61.300 -0.275 0.000 1.386 456 I CB -0.025 37.742 38.000 -0.388 0.000 1.490 456 I HN 0.122 nan 8.210 nan 0.000 0.452 457 K N 1.710 122.054 120.400 -0.094 0.000 2.074 457 K HA -0.226 4.095 4.320 0.000 0.000 0.209 457 K C 2.168 178.736 176.600 -0.054 0.000 1.048 457 K CA 2.375 58.635 56.287 -0.045 0.000 0.926 457 K CB -1.688 30.800 32.500 -0.019 0.000 0.713 457 K HN 0.465 nan 8.250 nan 0.000 0.444 458 K N -0.270 120.088 120.400 -0.070 0.000 1.969 458 K HA -0.136 4.184 4.320 0.000 0.000 0.223 458 K C 2.470 179.030 176.600 -0.067 0.000 1.048 458 K CA 2.494 58.742 56.287 -0.065 0.000 0.983 458 K CB -1.498 30.957 32.500 -0.074 0.000 0.738 458 K HN 0.568 nan 8.250 nan 0.000 0.446 459 T N -0.701 113.798 114.554 -0.091 0.000 3.107 459 T HA 0.144 4.494 4.350 0.000 0.000 0.249 459 T C -0.235 174.421 174.700 -0.074 0.000 1.096 459 T CA 0.428 62.480 62.100 -0.080 0.000 1.012 459 T CB -0.004 68.809 68.868 -0.092 0.000 0.977 459 T HN 0.405 nan 8.240 nan 0.000 0.527 460 E N 2.093 122.242 120.200 -0.085 0.000 2.916 460 E HA 0.313 4.664 4.350 0.000 0.000 0.217 460 E C -0.265 176.316 176.600 -0.032 0.000 1.100 460 E CA -0.309 56.056 56.400 -0.058 0.000 0.891 460 E CB 0.633 30.274 29.700 -0.098 0.000 1.311 460 E HN 0.522 nan 8.360 nan 0.000 0.421 466 H N 3.474 122.570 119.070 0.043 0.000 2.724 466 H HA 0.411 4.968 4.556 0.000 0.000 0.278 466 H C -1.573 173.777 175.328 0.038 0.000 1.159 466 H CA -1.460 54.611 56.048 0.038 0.000 1.254 466 H CB 1.475 31.264 29.762 0.045 0.000 1.412 466 H HN 0.762 nan 8.280 nan 0.000 0.488 467 P HA -0.190 nan 4.420 nan 0.000 0.217 467 P C 1.556 178.888 177.300 0.054 0.000 1.150 467 P CA 0.854 64.002 63.100 0.079 0.000 0.832 467 P CB 0.621 32.354 31.700 0.055 0.000 0.787 468 L N -1.164 120.083 121.223 0.039 0.000 2.012 468 L HA -0.176 4.165 4.340 0.000 0.000 0.210 468 L C 2.807 179.666 176.870 -0.018 0.000 1.073 468 L CA 1.269 56.108 54.840 -0.001 0.000 0.748 468 L CB -0.884 41.166 42.059 -0.015 0.000 0.891 468 L HN -0.088 nan 8.230 nan 0.000 0.431 469 L N -0.423 120.818 121.223 0.029 0.000 1.990 469 L HA -0.312 4.028 4.340 0.000 0.000 0.213 469 L C 2.827 179.727 176.870 0.050 0.000 1.072 469 L CA 1.979 56.843 54.840 0.040 0.000 0.755 469 L CB -0.546 41.614 42.059 0.169 0.000 0.889 469 L HN 0.443 nan 8.230 nan 0.000 0.432 470 Q N -0.328 119.537 119.800 0.108 0.000 2.181 470 Q HA -0.297 4.043 4.340 0.000 0.000 0.205 470 Q C 1.923 177.959 176.000 0.060 0.000 0.980 470 Q CA 1.902 57.781 55.803 0.127 0.000 0.862 470 Q CB -0.180 28.622 28.738 0.107 0.000 0.905 470 Q HN 0.373 nan 8.270 nan 0.000 0.429 471 E N 1.078 121.279 120.200 0.001 0.000 2.106 471 E HA -0.077 4.273 4.350 0.000 0.000 0.192 471 E C 1.844 178.382 176.600 -0.104 0.000 0.984 471 E CA 1.242 57.622 56.400 -0.034 0.000 0.806 471 E CB -0.222 29.458 29.700 -0.034 0.000 0.750 471 E HN 0.571 nan 8.360 nan 0.000 0.458 472 I N -0.392 120.043 120.570 -0.226 0.000 2.361 472 I HA -0.229 3.941 4.170 0.000 0.000 0.251 472 I C 0.633 176.461 176.117 -0.481 0.000 1.133 472 I CA 0.955 61.994 61.300 -0.434 0.000 1.413 472 I CB -0.085 37.491 38.000 -0.706 0.000 1.073 472 I HN 0.122 nan 8.210 nan 0.000 0.424 473 Y N 1.248 121.541 120.300 -0.012 0.000 2.751 473 Y HA 0.315 4.865 4.550 0.000 0.000 0.289 473 Y C 1.170 177.077 175.900 0.012 0.000 1.110 473 Y CA -0.585 57.507 58.100 -0.012 0.000 1.251 473 Y CB -1.114 37.339 38.460 -0.011 0.000 1.178 473 Y HN -0.074 nan 8.280 nan 0.000 0.540 474 K N 0.000 120.455 120.400 0.092 0.000 2.780 474 K HA 0.000 4.320 4.320 0.000 0.000 0.191 474 K CA 0.000 56.332 56.287 0.075 0.000 0.838 474 K CB 0.000 32.518 32.500 0.030 0.000 1.064 474 K HN 0.000 nan 8.250 nan 0.000 0.543