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 3ik3_1_A DATA FIRST_RESID 228 DATA SEQUENCE GSPNYDKWEM ERTDITMKHK LGGGQYGEVY EGVWKKYSLT VAVKTLKEDT DATA SEQUENCE MEVEEFLKEA AVMKEIKHPN LVQLLGVCTR EPPFYIIIEF MTYGNLLDYL DATA SEQUENCE RECNRQEVSA VVLLYMATQI SSAMEYLEKK NFIHRDLAAR NCLVGENHLV DATA SEQUENCE KVADFGLSXX XXXXTYTAHA GAKFPIKWTA PESLAYNKFS IKSDVWAFGV DATA SEQUENCE LLWEIATYGM SPYPGIDLSQ VYELLEKDYR MERPEGCPEK VYELMRACWQ DATA SEQUENCE WNPSDRPSFA EIHQAFETMF QESSISDEVE KELGKR 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 228 G HA2 0.000 nan 3.960 nan 0.000 0.244 228 G HA3 0.000 4.005 3.960 0.075 0.000 0.244 228 G C 0.000 174.843 174.900 -0.095 0.000 0.946 228 G CA 0.000 44.959 45.100 -0.234 0.000 0.502 229 S N -0.318 115.365 115.700 -0.029 0.000 2.618 229 S HA 0.582 5.097 4.470 0.075 0.000 0.277 229 S C -2.061 172.582 174.600 0.071 0.000 1.138 229 S CA -0.795 57.418 58.200 0.021 0.000 0.844 229 S CB 2.422 65.638 63.200 0.027 0.000 1.127 229 S HN -0.083 nan 8.310 nan 0.000 0.474 230 P HA -0.041 nan 4.420 nan 0.000 0.218 230 P C 0.338 177.678 177.300 0.068 0.000 1.148 230 P CA 1.115 64.248 63.100 0.054 0.000 0.822 230 P CB 0.066 31.787 31.700 0.034 0.000 0.784 231 N N -2.209 116.537 118.700 0.077 0.000 2.328 231 N HA 0.014 4.799 4.740 0.075 0.000 0.247 231 N C -0.463 175.102 175.510 0.092 0.000 1.165 231 N CA -0.507 52.580 53.050 0.062 0.000 0.873 231 N CB 0.070 38.580 38.487 0.039 0.000 1.125 231 N HN 0.002 nan 8.380 nan 0.000 0.513 232 Y N 1.633 121.936 120.300 0.004 0.000 2.425 232 Y HA 0.127 4.724 4.550 0.078 0.000 0.331 232 Y C -0.506 175.399 175.900 0.007 0.000 1.157 232 Y CA 0.146 58.249 58.100 0.004 0.000 1.372 232 Y CB 0.519 38.979 38.460 -0.000 0.000 1.253 232 Y HN 0.069 nan 8.280 nan 0.000 0.536 233 D N 5.599 125.590 120.400 -0.682 0.000 2.788 233 D HA 0.130 4.815 4.640 0.075 0.000 0.247 233 D C 0.096 175.877 176.300 -0.866 0.000 1.236 233 D CA -0.564 53.066 54.000 -0.615 0.000 0.898 233 D CB 1.498 42.162 40.800 -0.227 0.000 1.401 233 D HN 0.802 nan 8.370 nan 0.000 0.549 234 K N 1.933 121.835 120.400 -0.830 0.000 2.280 234 K HA -0.083 4.282 4.320 0.075 0.000 0.202 234 K C 1.134 177.479 176.600 -0.425 0.000 1.047 234 K CA 0.754 56.669 56.287 -0.619 0.000 0.942 234 K CB 0.053 32.325 32.500 -0.379 0.000 0.739 234 K HN 0.387 nan 8.250 nan 0.000 0.457 235 W N 1.946 123.132 121.300 -0.191 0.000 2.812 235 W HA 0.144 4.837 4.660 0.055 0.000 0.263 235 W C 0.260 176.703 176.519 -0.127 0.000 1.284 235 W CA -0.590 56.682 57.345 -0.121 0.000 1.430 235 W CB 0.548 29.946 29.460 -0.103 0.000 1.088 235 W HN -0.094 nan 8.180 nan 0.000 0.623 236 E N 1.094 121.316 120.200 0.037 0.000 2.338 236 E HA 0.229 4.624 4.350 0.075 0.000 0.272 236 E C -0.151 176.440 176.600 -0.015 0.000 1.029 236 E CA 0.390 56.787 56.400 -0.004 0.000 0.872 236 E CB 1.113 30.782 29.700 -0.053 0.000 1.015 236 E HN 0.084 nan 8.360 nan 0.000 0.417 237 M N 1.302 120.889 119.600 -0.021 0.000 2.777 237 M HA 0.272 4.797 4.480 0.075 0.000 0.307 237 M C 0.112 176.392 176.300 -0.033 0.000 1.228 237 M CA -0.912 54.371 55.300 -0.029 0.000 0.871 237 M CB 1.543 34.079 32.600 -0.107 0.000 1.721 237 M HN 0.109 nan 8.290 nan 0.000 0.487 238 E N 0.923 121.115 120.200 -0.012 0.000 2.227 238 E HA 0.243 4.638 4.350 0.075 0.000 0.282 238 E C 0.267 176.843 176.600 -0.039 0.000 1.015 238 E CA -0.122 56.262 56.400 -0.026 0.000 0.823 238 E CB 1.289 30.995 29.700 0.011 0.000 1.081 238 E HN 0.552 nan 8.360 nan 0.000 0.396 239 R N 0.530 120.961 120.500 -0.115 0.000 2.139 239 R HA -0.132 4.253 4.340 0.075 0.000 0.243 239 R C 1.903 178.225 176.300 0.037 0.000 1.145 239 R CA 1.988 58.009 56.100 -0.132 0.000 0.976 239 R CB -0.304 29.785 30.300 -0.351 0.000 0.866 239 R HN 0.569 nan 8.270 nan 0.000 0.449 240 T N -1.502 113.063 114.554 0.018 0.000 3.113 240 T HA -0.044 4.351 4.350 0.075 0.000 0.263 240 T C 0.941 175.688 174.700 0.079 0.000 1.143 240 T CA 0.814 62.942 62.100 0.047 0.000 1.090 240 T CB -0.049 68.835 68.868 0.026 0.000 0.922 240 T HN 0.051 nan 8.240 nan 0.000 0.521 241 D N 0.976 121.433 120.400 0.095 0.000 2.310 241 D HA 0.069 4.755 4.640 0.075 0.000 0.212 241 D C 0.317 176.733 176.300 0.193 0.000 0.965 241 D CA 0.553 54.650 54.000 0.162 0.000 0.879 241 D CB 0.057 40.953 40.800 0.160 0.000 0.921 241 D HN 0.414 nan 8.370 nan 0.000 0.510 242 I N 0.929 121.588 120.570 0.149 0.000 2.418 242 I HA 0.125 4.340 4.170 0.075 0.000 0.287 242 I C 0.055 176.238 176.117 0.110 0.000 1.008 242 I CA -0.361 61.027 61.300 0.146 0.000 1.104 242 I CB 1.545 39.639 38.000 0.156 0.000 1.264 242 I HN -0.378 nan 8.210 nan 0.000 0.438 243 T N 7.129 121.734 114.554 0.085 0.000 2.737 243 T HA 0.350 4.745 4.350 0.075 0.000 0.296 243 T C 0.496 175.203 174.700 0.013 0.000 0.922 243 T CA -0.344 61.785 62.100 0.048 0.000 1.079 243 T CB 0.337 69.230 68.868 0.041 0.000 0.892 243 T HN 0.252 nan 8.240 nan 0.000 0.514 244 M N 4.176 123.772 119.600 -0.007 0.000 2.188 244 M HA 0.409 4.934 4.480 0.075 0.000 0.357 244 M C 0.439 176.722 176.300 -0.029 0.000 1.204 244 M CA -0.168 55.097 55.300 -0.059 0.000 1.095 244 M CB 1.267 33.797 32.600 -0.116 0.000 1.604 244 M HN 0.594 nan 8.290 nan 0.000 0.464 245 K N 1.084 121.473 120.400 -0.019 0.000 1.828 245 K HA 0.413 4.778 4.320 0.075 0.000 0.268 245 K C -0.314 176.355 176.600 0.115 0.000 0.973 245 K CA -0.802 55.511 56.287 0.043 0.000 1.093 245 K CB 0.337 32.865 32.500 0.047 0.000 2.798 245 K HN 0.734 nan 8.250 nan 0.000 1.015 246 H N 0.671 119.812 119.070 0.117 0.000 2.690 246 H HA 0.223 4.828 4.556 0.083 0.000 0.365 246 H C -0.418 175.011 175.328 0.169 0.000 1.142 246 H CA -0.695 55.442 56.048 0.148 0.000 1.417 246 H CB 0.609 30.412 29.762 0.070 0.000 1.446 246 H HN 0.178 nan 8.280 nan 0.000 0.599 247 K N 2.457 122.939 120.400 0.136 0.000 2.412 247 K HA 0.113 4.478 4.320 0.075 0.000 0.281 247 K C -0.503 176.082 176.600 -0.025 0.000 1.027 247 K CA -0.328 55.794 56.287 -0.274 0.000 0.989 247 K CB 0.393 32.679 32.500 -0.357 0.000 0.935 247 K HN 0.546 nan 8.250 nan 0.000 0.475 248 L N 3.047 124.227 121.223 -0.071 0.000 2.426 248 L HA 0.129 4.514 4.340 0.075 0.000 0.271 248 L C 1.351 178.365 176.870 0.240 0.000 1.169 248 L CA 0.606 55.521 54.840 0.126 0.000 0.836 248 L CB 0.786 42.865 42.059 0.034 0.000 1.112 248 L HN 1.112 nan 8.230 nan 0.000 0.465 249 G N 1.923 110.886 108.800 0.272 0.000 2.168 249 G HA2 -0.237 3.768 3.960 0.075 0.000 0.257 249 G HA3 -0.237 3.768 3.960 0.075 0.000 0.257 249 G C 0.888 175.788 174.900 0.000 0.000 0.997 249 G CA 0.539 45.734 45.100 0.158 0.000 0.708 249 G HN 1.422 nan 8.290 nan 0.000 0.520 250 G N -1.194 107.629 108.800 0.038 0.000 2.283 250 G HA2 0.269 4.275 3.960 0.075 0.000 0.280 250 G HA3 0.269 4.275 3.960 0.075 0.000 0.280 250 G C 1.891 176.767 174.900 -0.040 0.000 1.029 250 G CA 0.984 46.085 45.100 0.000 0.000 0.840 250 G HN 2.627 nan 8.290 nan 0.000 0.505 251 G N -1.217 107.548 108.800 -0.057 0.000 2.195 251 G HA2 -0.232 3.773 3.960 0.075 0.000 0.224 251 G HA3 -0.232 3.773 3.960 0.075 0.000 0.224 251 G C 1.150 175.973 174.900 -0.127 0.000 0.990 251 G CA 1.145 46.197 45.100 -0.080 0.000 0.639 251 G HN 1.825 nan 8.290 nan 0.000 0.514 252 Q N -0.521 119.139 119.800 -0.235 0.000 2.436 252 Q HA 0.121 4.507 4.340 0.075 0.000 0.209 252 Q C 1.643 177.346 176.000 -0.495 0.000 0.965 252 Q CA 1.328 56.904 55.803 -0.379 0.000 0.910 252 Q CB -0.246 28.182 28.738 -0.517 0.000 0.980 252 Q HN 0.655 nan 8.270 nan 0.000 0.491 253 Y N 0.428 120.577 120.300 -0.252 0.000 2.485 253 Y HA 0.374 4.971 4.550 0.078 0.000 0.260 253 Y C 1.340 177.162 175.900 -0.130 0.000 1.173 253 Y CA -0.076 57.808 58.100 -0.360 0.000 1.252 253 Y CB 0.855 38.988 38.460 -0.546 0.000 1.123 253 Y HN 0.338 nan 8.280 nan 0.000 0.524 254 G N 0.794 109.598 108.800 0.008 0.000 2.525 254 G HA2 -0.260 3.745 3.960 0.075 0.000 0.248 254 G HA3 -0.260 3.745 3.960 0.075 0.000 0.248 254 G C -0.204 174.696 174.900 -0.000 0.000 1.238 254 G CA -0.502 44.613 45.100 0.025 0.000 0.926 254 G HN 0.178 nan 8.290 nan 0.000 0.574 255 E N 0.792 121.027 120.200 0.059 0.000 2.467 255 E HA 0.372 4.768 4.350 0.075 0.000 0.321 255 E C 0.045 176.685 176.600 0.066 0.000 1.388 255 E CA 0.187 56.636 56.400 0.082 0.000 1.508 255 E CB 0.163 30.008 29.700 0.242 0.000 1.250 255 E HN 0.483 nan 8.360 nan 0.000 0.500 256 V N 2.302 122.126 119.914 -0.150 0.000 2.448 256 V HA 0.323 4.488 4.120 0.075 0.000 0.295 256 V C -0.656 175.230 176.094 -0.347 0.000 1.025 256 V CA -0.796 61.454 62.300 -0.083 0.000 0.859 256 V CB 0.767 32.609 31.823 0.032 0.000 0.988 256 V HN 0.251 nan 8.190 nan 0.000 0.431 257 Y N 1.488 121.761 120.300 -0.045 0.000 2.446 257 Y HA 0.441 5.043 4.550 0.085 0.000 0.345 257 Y C 0.431 176.232 175.900 -0.166 0.000 0.984 257 Y CA -0.865 57.166 58.100 -0.114 0.000 1.058 257 Y CB 1.572 39.954 38.460 -0.130 0.000 1.220 257 Y HN 0.652 nan 8.280 nan 0.000 0.455 258 E N 1.238 121.317 120.200 -0.202 0.000 2.384 258 E HA 0.438 4.833 4.350 0.075 0.000 0.266 258 E C -0.179 176.310 176.600 -0.184 0.000 1.012 258 E CA 0.072 56.294 56.400 -0.297 0.000 0.901 258 E CB 0.514 29.826 29.700 -0.646 0.000 0.967 258 E HN 0.885 nan 8.360 nan 0.000 0.435 259 G N 1.613 110.329 108.800 -0.140 0.000 2.798 259 G HA2 0.568 4.573 3.960 0.075 0.000 0.286 259 G HA3 0.568 4.573 3.960 0.075 0.000 0.286 259 G C -1.460 173.415 174.900 -0.041 0.000 1.389 259 G CA -0.544 44.512 45.100 -0.075 0.000 0.894 259 G HN 0.455 nan 8.290 nan 0.000 0.488 260 V N 0.078 120.009 119.914 0.029 0.000 2.668 260 V HA 0.339 4.504 4.120 0.075 0.000 0.304 260 V C -1.317 174.902 176.094 0.208 0.000 1.071 260 V CA -0.767 61.588 62.300 0.092 0.000 0.894 260 V CB 2.071 33.924 31.823 0.050 0.000 1.008 260 V HN 0.744 nan 8.190 nan 0.000 0.425 261 W N 5.756 127.088 121.300 0.054 0.000 2.581 261 W HA 0.347 5.101 4.660 0.155 0.000 0.359 261 W C 1.088 177.643 176.519 0.060 0.000 1.167 261 W CA -1.019 56.380 57.345 0.090 0.000 1.517 261 W CB 0.253 29.808 29.460 0.158 0.000 1.519 261 W HN 0.719 nan 8.180 nan 0.000 0.431 262 K N 3.459 124.031 120.400 0.287 0.000 2.000 262 K HA -0.303 4.062 4.320 0.075 0.000 0.218 262 K C 1.985 178.544 176.600 -0.069 0.000 1.053 262 K CA 2.161 58.500 56.287 0.087 0.000 0.946 262 K CB -0.169 32.376 32.500 0.073 0.000 0.723 262 K HN 0.323 nan 8.250 nan 0.000 0.446 263 K N 0.302 120.586 120.400 -0.195 0.000 2.107 263 K HA -0.215 4.150 4.320 0.075 0.000 0.211 263 K C 1.269 177.480 176.600 -0.648 0.000 1.049 263 K CA 1.853 57.834 56.287 -0.510 0.000 0.927 263 K CB -0.075 31.941 32.500 -0.807 0.000 0.714 263 K HN 0.293 nan 8.250 nan 0.000 0.452 264 Y N -0.334 119.735 120.300 -0.385 0.000 2.555 264 Y HA 0.155 4.744 4.550 0.065 0.000 0.259 264 Y C 1.293 177.073 175.900 -0.201 0.000 1.179 264 Y CA -0.211 57.662 58.100 -0.379 0.000 1.230 264 Y CB 0.806 38.849 38.460 -0.695 0.000 1.146 264 Y HN 0.075 nan 8.280 nan 0.000 0.526 265 S N -0.353 115.336 115.700 -0.019 0.000 3.953 265 S HA -0.323 4.192 4.470 0.075 0.000 0.305 265 S C 0.229 174.880 174.600 0.085 0.000 1.776 265 S CA 1.084 59.300 58.200 0.028 0.000 4.019 265 S CB -1.394 61.818 63.200 0.020 0.000 0.665 265 S HN 0.380 nan 8.310 nan 0.000 0.461 266 L N 3.740 125.018 121.223 0.091 0.000 4.393 266 L HA -0.119 4.266 4.340 0.075 0.000 0.539 266 L C 0.283 177.246 176.870 0.155 0.000 1.009 266 L CA 1.379 56.301 54.840 0.138 0.000 0.545 266 L CB -1.072 41.106 42.059 0.199 0.000 0.724 266 L HN 0.578 nan 8.230 nan 0.000 1.058 267 T N 5.284 119.892 114.554 0.089 0.000 2.870 267 T HA 0.529 4.924 4.350 0.075 0.000 0.300 267 T C 0.141 174.902 174.700 0.102 0.000 0.989 267 T CA 0.122 62.223 62.100 0.002 0.000 1.139 267 T CB 0.700 69.471 68.868 -0.162 0.000 0.920 267 T HN 0.714 nan 8.240 nan 0.000 0.537 268 V N -0.172 119.782 119.914 0.067 0.000 3.074 268 V HA 1.005 5.170 4.120 0.075 0.000 0.314 268 V C -0.391 175.787 176.094 0.140 0.000 1.117 268 V CA -1.655 60.737 62.300 0.154 0.000 1.014 268 V CB 1.679 33.585 31.823 0.139 0.000 1.057 268 V HN 0.990 nan 8.190 nan 0.000 0.438 269 A N 1.415 124.350 122.820 0.192 0.000 2.317 269 A HA 0.871 5.236 4.320 0.075 0.000 0.327 269 A C -0.653 176.958 177.584 0.046 0.000 1.178 269 A CA -0.664 51.456 52.037 0.140 0.000 0.817 269 A CB 1.418 20.512 19.000 0.157 0.000 1.189 269 A HN 1.405 nan 8.150 nan 0.000 0.489 270 V N 2.858 122.782 119.914 0.018 0.000 2.483 270 V HA 0.359 4.524 4.120 0.075 0.000 0.297 270 V C 0.032 176.152 176.094 0.044 0.000 1.027 270 V CA -0.696 61.577 62.300 -0.045 0.000 0.855 270 V CB 1.522 33.200 31.823 -0.241 0.000 0.995 270 V HN 0.940 nan 8.190 nan 0.000 0.424 271 K N 3.001 123.449 120.400 0.080 0.000 2.172 271 K HA 0.706 5.071 4.320 0.075 0.000 0.276 271 K C -0.122 176.685 176.600 0.345 0.000 1.013 271 K CA -0.231 56.172 56.287 0.194 0.000 0.913 271 K CB 1.432 34.001 32.500 0.115 0.000 1.055 271 K HN 0.910 nan 8.250 nan 0.000 0.461 272 T N 1.106 115.890 114.554 0.384 0.000 2.900 272 T HA 0.547 4.942 4.350 0.075 0.000 0.295 272 T C -1.230 173.617 174.700 0.245 0.000 1.044 272 T CA -1.013 61.282 62.100 0.326 0.000 0.995 272 T CB 1.384 70.345 68.868 0.156 0.000 1.072 272 T HN 0.372 nan 8.240 nan 0.000 0.473 273 L N 1.700 122.867 121.223 -0.092 0.000 2.406 273 L HA 0.650 5.035 4.340 0.075 0.000 0.272 273 L C -0.508 176.163 176.870 -0.332 0.000 0.980 273 L CA -0.512 54.174 54.840 -0.256 0.000 0.831 273 L CB 1.672 43.378 42.059 -0.589 0.000 1.253 273 L HN 0.783 nan 8.230 nan 0.000 0.406 274 K N 2.938 123.214 120.400 -0.206 0.000 2.107 274 K HA 0.362 4.727 4.320 0.075 0.000 0.251 274 K C -0.220 176.209 176.600 -0.284 0.000 1.012 274 K CA -0.600 55.559 56.287 -0.214 0.000 0.920 274 K CB 0.646 33.081 32.500 -0.109 0.000 1.033 274 K HN 0.655 nan 8.250 nan 0.000 0.478 275 E N 1.169 121.210 120.200 -0.265 0.000 2.428 275 E HA -0.085 4.310 4.350 0.075 0.000 0.257 275 E C -0.601 175.895 176.600 -0.173 0.000 1.197 275 E CA -0.163 56.082 56.400 -0.260 0.000 0.974 275 E CB 0.194 29.775 29.700 -0.198 0.000 0.976 275 E HN 0.552 nan 8.360 nan 0.000 0.463 276 D N -1.153 119.158 120.400 -0.148 0.000 3.070 276 D HA -0.114 4.571 4.640 0.075 0.000 0.210 276 D C -0.616 175.635 176.300 -0.081 0.000 1.103 276 D CA 1.347 55.291 54.000 -0.095 0.000 0.980 276 D CB -1.768 38.987 40.800 -0.074 0.000 1.100 276 D HN 0.447 nan 8.370 nan 0.000 0.423 277 T N 0.210 114.703 114.554 -0.102 0.000 2.927 277 T HA 0.391 4.786 4.350 0.075 0.000 0.281 277 T C 1.416 176.088 174.700 -0.046 0.000 0.998 277 T CA -0.551 61.507 62.100 -0.071 0.000 1.019 277 T CB 1.015 69.833 68.868 -0.083 0.000 1.061 277 T HN -0.136 nan 8.240 nan 0.000 0.518 278 M N 1.576 121.163 119.600 -0.023 0.000 2.571 278 M HA 0.198 4.723 4.480 0.075 0.000 0.235 278 M C 0.565 176.871 176.300 0.010 0.000 1.216 278 M CA 0.486 55.782 55.300 -0.007 0.000 0.979 278 M CB -0.918 31.679 32.600 -0.004 0.000 1.616 278 M HN 0.655 nan 8.290 nan 0.000 0.469 279 E N -1.023 119.187 120.200 0.017 0.000 2.583 279 E HA 0.098 4.493 4.350 0.075 0.000 0.213 279 E C 1.666 178.332 176.600 0.110 0.000 0.989 279 E CA -0.126 56.309 56.400 0.058 0.000 0.991 279 E CB 0.674 30.418 29.700 0.073 0.000 1.040 279 E HN 0.091 nan 8.360 nan 0.000 0.481 280 V N 1.254 121.217 119.914 0.082 0.000 2.287 280 V HA -0.274 3.891 4.120 0.075 0.000 0.248 280 V C 2.261 178.478 176.094 0.205 0.000 1.053 280 V CA 2.054 64.453 62.300 0.165 0.000 1.027 280 V CB -0.214 31.684 31.823 0.124 0.000 0.646 280 V HN 0.203 nan 8.190 nan 0.000 0.447 281 E N 0.156 120.425 120.200 0.116 0.000 2.077 281 E HA -0.225 4.170 4.350 0.075 0.000 0.193 281 E C 2.135 178.778 176.600 0.072 0.000 0.989 281 E CA 1.572 58.018 56.400 0.077 0.000 0.800 281 E CB -0.248 29.475 29.700 0.038 0.000 0.746 281 E HN 0.656 nan 8.360 nan 0.000 0.452 282 E N -0.885 119.360 120.200 0.075 0.000 2.106 282 E HA -0.139 4.256 4.350 0.075 0.000 0.192 282 E C 1.830 178.469 176.600 0.066 0.000 0.984 282 E CA 1.019 57.442 56.400 0.039 0.000 0.806 282 E CB -0.431 29.284 29.700 0.025 0.000 0.750 282 E HN 0.356 nan 8.360 nan 0.000 0.458 283 F N -0.324 119.636 119.950 0.017 0.000 2.146 283 F HA -0.118 4.443 4.527 0.057 0.000 0.298 283 F C 1.684 177.477 175.800 -0.011 0.000 1.096 283 F CA 0.676 58.699 58.000 0.039 0.000 1.275 283 F CB 0.050 39.144 39.000 0.157 0.000 1.008 283 F HN 0.118 nan 8.300 nan 0.000 0.480 284 L N 0.893 122.278 121.223 0.271 0.000 2.156 284 L HA -0.147 4.238 4.340 0.075 0.000 0.208 284 L C 2.332 179.174 176.870 -0.047 0.000 1.095 284 L CA 1.607 56.496 54.840 0.082 0.000 0.770 284 L CB -1.179 40.899 42.059 0.032 0.000 0.914 284 L HN 0.139 nan 8.230 nan 0.000 0.439 285 K N -0.313 120.056 120.400 -0.053 0.000 2.057 285 K HA -0.227 4.138 4.320 0.075 0.000 0.206 285 K C 2.043 178.533 176.600 -0.183 0.000 1.050 285 K CA 1.478 57.697 56.287 -0.113 0.000 0.935 285 K CB 0.000 32.442 32.500 -0.097 0.000 0.715 285 K HN 0.331 nan 8.250 nan 0.000 0.439 286 E N 0.058 120.131 120.200 -0.213 0.000 2.058 286 E HA -0.237 4.158 4.350 0.075 0.000 0.194 286 E C 1.787 178.193 176.600 -0.322 0.000 0.997 286 E CA 1.331 57.550 56.400 -0.302 0.000 0.801 286 E CB -0.182 29.279 29.700 -0.399 0.000 0.746 286 E HN 0.438 nan 8.360 nan 0.000 0.450 287 A N 1.226 123.859 122.820 -0.311 0.000 1.883 287 A HA -0.153 4.212 4.320 0.075 0.000 0.217 287 A C 2.453 179.849 177.584 -0.315 0.000 1.186 287 A CA 2.064 53.918 52.037 -0.306 0.000 0.624 287 A CB -1.022 17.848 19.000 -0.218 0.000 0.822 287 A HN 0.446 nan 8.150 nan 0.000 0.444 288 A N -0.575 122.098 122.820 -0.245 0.000 1.892 288 A HA -0.108 4.257 4.320 0.075 0.000 0.218 288 A C 2.264 179.706 177.584 -0.236 0.000 1.188 288 A CA 2.124 54.029 52.037 -0.221 0.000 0.631 288 A CB -1.112 17.792 19.000 -0.160 0.000 0.822 288 A HN 0.464 nan 8.150 nan 0.000 0.447 289 V N -0.082 119.678 119.914 -0.256 0.000 2.343 289 V HA -0.320 3.845 4.120 0.075 0.000 0.247 289 V C 2.657 178.619 176.094 -0.221 0.000 1.051 289 V CA 2.282 64.417 62.300 -0.276 0.000 1.036 289 V CB -0.691 30.919 31.823 -0.354 0.000 0.654 289 V HN 0.592 nan 8.190 nan 0.000 0.451 290 M N -0.753 118.682 119.600 -0.275 0.000 2.229 290 M HA -0.168 4.357 4.480 0.075 0.000 0.264 290 M C 2.151 178.251 176.300 -0.333 0.000 1.063 290 M CA 1.581 56.720 55.300 -0.269 0.000 1.114 290 M CB -0.554 31.856 32.600 -0.316 0.000 1.387 290 M HN 0.208 nan 8.290 nan 0.000 0.420 291 K N 0.324 120.428 120.400 -0.494 0.000 2.281 291 K HA -0.138 4.227 4.320 0.075 0.000 0.203 291 K C 1.292 177.812 176.600 -0.132 0.000 1.046 291 K CA 0.830 56.738 56.287 -0.631 0.000 0.938 291 K CB -0.021 32.059 32.500 -0.699 0.000 0.737 291 K HN 0.331 nan 8.250 nan 0.000 0.458 292 E N -0.025 120.157 120.200 -0.031 0.000 2.481 292 E HA 0.116 4.511 4.350 0.075 0.000 0.198 292 E C 0.125 176.864 176.600 0.232 0.000 1.027 292 E CA 0.222 56.703 56.400 0.136 0.000 0.900 292 E CB 0.499 30.320 29.700 0.202 0.000 0.993 292 E HN 0.280 nan 8.360 nan 0.000 0.482 293 I N 1.727 122.404 120.570 0.179 0.000 2.330 293 I HA 0.218 4.433 4.170 0.075 0.000 0.289 293 I C -0.288 175.900 176.117 0.117 0.000 1.001 293 I CA -0.334 61.113 61.300 0.245 0.000 1.193 293 I CB 0.848 38.954 38.000 0.177 0.000 1.345 293 I HN -0.382 nan 8.210 nan 0.000 0.461 294 K N 5.742 126.196 120.400 0.089 0.000 2.656 294 K HA 0.479 4.844 4.320 0.075 0.000 0.241 294 K C -1.093 175.354 176.600 -0.255 0.000 0.967 294 K CA -0.736 55.539 56.287 -0.020 0.000 0.946 294 K CB 1.513 34.065 32.500 0.087 0.000 1.164 294 K HN 0.516 nan 8.250 nan 0.000 0.459 295 H N 2.983 121.811 119.070 -0.403 0.000 3.112 295 H HA 0.132 4.733 4.556 0.074 0.000 0.347 295 H C -2.416 172.746 175.328 -0.276 0.000 1.188 295 H CA -1.499 54.249 56.048 -0.500 0.000 1.240 295 H CB 2.389 31.581 29.762 -0.950 0.000 1.920 295 H HN 0.241 nan 8.280 nan 0.000 0.535 296 P HA -0.053 nan 4.420 nan 0.000 0.222 296 P C -0.015 177.188 177.300 -0.163 0.000 1.147 296 P CA 1.142 64.038 63.100 -0.339 0.000 0.790 296 P CB 0.380 31.867 31.700 -0.355 0.000 0.780 297 N N -1.218 117.496 118.700 0.023 0.000 2.235 297 N HA 0.230 5.015 4.740 0.075 0.000 0.231 297 N C -0.130 175.402 175.510 0.036 0.000 1.177 297 N CA -0.117 52.965 53.050 0.054 0.000 0.874 297 N CB 0.315 38.834 38.487 0.052 0.000 1.097 297 N HN 0.087 nan 8.380 nan 0.000 0.518 298 L N 0.996 122.238 121.223 0.030 0.000 2.342 298 L HA 0.508 4.893 4.340 0.075 0.000 0.271 298 L C 0.232 177.065 176.870 -0.062 0.000 1.008 298 L CA -1.500 53.312 54.840 -0.046 0.000 0.818 298 L CB 1.754 43.765 42.059 -0.080 0.000 1.296 298 L HN -0.073 nan 8.230 nan 0.000 0.427 299 V N 0.430 120.294 119.914 -0.082 0.000 2.814 299 V HA 0.023 4.188 4.120 0.075 0.000 0.307 299 V C -0.159 175.890 176.094 -0.076 0.000 1.089 299 V CA -0.245 61.999 62.300 -0.094 0.000 1.212 299 V CB 0.389 32.124 31.823 -0.145 0.000 0.912 299 V HN 0.950 nan 8.190 nan 0.000 0.497 300 Q N 3.098 122.869 119.800 -0.048 0.000 2.322 300 Q HA 0.561 4.946 4.340 0.075 0.000 0.265 300 Q C -0.890 175.111 176.000 0.003 0.000 0.985 300 Q CA -1.037 54.758 55.803 -0.014 0.000 0.849 300 Q CB 1.772 30.519 28.738 0.015 0.000 1.274 300 Q HN 0.923 nan 8.270 nan 0.000 0.449 301 L N 4.897 126.112 121.223 -0.015 0.000 2.410 301 L HA 0.102 4.487 4.340 0.075 0.000 0.273 301 L C -0.290 176.680 176.870 0.168 0.000 1.152 301 L CA 0.795 55.613 54.840 -0.036 0.000 0.855 301 L CB 0.565 42.453 42.059 -0.286 0.000 1.129 301 L HN 0.942 nan 8.230 nan 0.000 0.463 302 L N 4.175 125.480 121.223 0.136 0.000 2.470 302 L HA 0.488 4.873 4.340 0.075 0.000 0.219 302 L C 0.877 177.848 176.870 0.169 0.000 1.071 302 L CA 0.391 55.334 54.840 0.171 0.000 0.850 302 L CB -0.007 42.094 42.059 0.070 0.000 1.040 302 L HN 0.831 nan 8.230 nan 0.000 0.475 303 G N -0.133 108.743 108.800 0.127 0.000 2.355 303 G HA2 0.430 4.435 3.960 0.075 0.000 0.296 303 G HA3 0.430 4.435 3.960 0.075 0.000 0.296 303 G C -1.794 173.136 174.900 0.051 0.000 1.507 303 G CA -0.082 45.091 45.100 0.122 0.000 0.823 303 G HN -0.134 nan 8.290 nan 0.000 0.569 304 V N -3.109 116.846 119.914 0.069 0.000 3.102 304 V HA 0.864 5.029 4.120 0.075 0.000 0.312 304 V C -0.377 175.742 176.094 0.041 0.000 1.135 304 V CA -1.177 61.155 62.300 0.054 0.000 1.022 304 V CB 1.656 33.476 31.823 -0.005 0.000 1.056 304 V HN 1.217 nan 8.190 nan 0.000 0.436 305 C N 2.364 121.702 119.300 0.064 0.000 2.335 305 C HA 0.734 5.239 4.460 0.075 0.000 0.318 305 C C 0.947 175.894 174.990 -0.072 0.000 1.150 305 C CA 0.348 59.339 59.018 -0.046 0.000 1.466 305 C CB -0.109 27.506 27.740 -0.209 0.000 2.024 305 C HN 1.124 nan 8.230 nan 0.000 0.429 306 T N -1.288 113.150 114.554 -0.194 0.000 3.460 306 T HA 0.189 4.584 4.350 0.075 0.000 0.304 306 T C 0.932 175.388 174.700 -0.406 0.000 0.991 306 T CA -0.339 61.433 62.100 -0.548 0.000 0.975 306 T CB -0.172 68.364 68.868 -0.554 0.000 1.196 306 T HN 0.581 nan 8.240 nan 0.000 0.490 307 R N 1.419 121.822 120.500 -0.161 0.000 2.140 307 R HA 0.223 4.608 4.340 0.075 0.000 0.213 307 R C 0.782 177.095 176.300 0.021 0.000 1.059 307 R CA 0.829 56.883 56.100 -0.077 0.000 1.000 307 R CB 0.166 30.435 30.300 -0.051 0.000 0.910 307 R HN 0.707 nan 8.270 nan 0.000 0.455 308 E N 0.037 120.307 120.200 0.116 0.000 2.429 308 E HA 0.307 4.702 4.350 0.075 0.000 0.280 308 E C -3.121 173.650 176.600 0.285 0.000 1.068 308 E CA -2.483 54.050 56.400 0.222 0.000 0.837 308 E CB 1.531 31.268 29.700 0.061 0.000 1.357 308 E HN -0.283 nan 8.360 nan 0.000 0.455 309 P HA 0.220 nan 4.420 nan 0.000 0.269 309 P C -2.348 174.856 177.300 -0.159 0.000 1.209 309 P CA -0.770 62.158 63.100 -0.286 0.000 0.776 309 P CB -0.215 31.256 31.700 -0.381 0.000 0.876 310 P HA 0.195 nan 4.420 nan 0.000 0.284 310 P C -0.577 176.666 177.300 -0.096 0.000 1.253 310 P CA -0.127 62.837 63.100 -0.227 0.000 0.800 310 P CB 0.567 32.212 31.700 -0.091 0.000 0.961 311 F N 1.733 121.521 119.950 -0.269 0.000 2.471 311 F HA 0.228 4.783 4.527 0.047 0.000 0.353 311 F C 0.903 176.773 175.800 0.115 0.000 1.113 311 F CA -0.452 57.380 58.000 -0.280 0.000 1.262 311 F CB 0.517 39.058 39.000 -0.765 0.000 1.146 311 F HN 0.231 nan 8.300 nan 0.000 0.578 312 Y N 2.469 122.915 120.300 0.245 0.000 2.509 312 Y HA 0.620 5.151 4.550 -0.031 0.000 0.341 312 Y C -0.175 175.928 175.900 0.338 0.000 1.038 312 Y CA -1.349 56.914 58.100 0.271 0.000 1.089 312 Y CB 2.477 41.003 38.460 0.110 0.000 1.241 312 Y HN 0.279 nan 8.280 nan 0.000 0.468 313 I N 4.100 124.906 120.570 0.393 0.000 2.447 313 I HA 0.339 4.554 4.170 0.075 0.000 0.287 313 I C -1.109 175.030 176.117 0.036 0.000 1.023 313 I CA -0.488 60.876 61.300 0.107 0.000 1.083 313 I CB 1.879 39.808 38.000 -0.118 0.000 1.245 313 I HN 0.378 nan 8.210 nan 0.000 0.434 314 I N 7.555 128.129 120.570 0.007 0.000 2.389 314 I HA 0.527 4.742 4.170 0.075 0.000 0.288 314 I C -0.245 175.863 176.117 -0.014 0.000 0.999 314 I CA -0.498 60.795 61.300 -0.013 0.000 1.129 314 I CB 1.544 39.517 38.000 -0.046 0.000 1.288 314 I HN 0.465 nan 8.210 nan 0.000 0.444 315 I N 1.855 122.428 120.570 0.005 0.000 3.145 315 I HA 0.556 4.772 4.170 0.075 0.000 0.313 315 I C -0.369 175.792 176.117 0.073 0.000 1.122 315 I CA -0.783 60.528 61.300 0.018 0.000 0.987 315 I CB 2.032 40.011 38.000 -0.035 0.000 1.236 315 I HN 0.540 nan 8.210 nan 0.000 0.453 316 E N 2.356 122.604 120.200 0.081 0.000 2.392 316 E HA 0.065 4.460 4.350 0.075 0.000 0.264 316 E C -1.429 175.248 176.600 0.129 0.000 1.024 316 E CA -0.405 56.071 56.400 0.126 0.000 0.903 316 E CB 0.809 30.570 29.700 0.101 0.000 0.963 316 E HN 0.537 nan 8.360 nan 0.000 0.432 317 F N 4.862 124.824 119.950 0.021 0.000 2.495 317 F HA 0.119 4.689 4.527 0.073 0.000 0.365 317 F C 0.005 175.801 175.800 -0.006 0.000 1.090 317 F CA -0.201 57.797 58.000 -0.003 0.000 1.235 317 F CB 0.499 39.500 39.000 0.000 0.000 1.119 317 F HN 0.347 nan 8.300 nan 0.000 0.562 318 M N 6.576 125.737 119.600 -0.733 0.000 2.088 318 M HA 0.127 4.652 4.480 0.075 0.000 0.346 318 M C 1.211 177.013 176.300 -0.831 0.000 1.111 318 M CA -0.208 54.775 55.300 -0.529 0.000 1.017 318 M CB 1.164 33.575 32.600 -0.315 0.000 1.568 318 M HN 0.774 nan 8.290 nan 0.000 0.445 319 T N -0.511 113.775 114.554 -0.447 0.000 2.951 319 T HA -0.074 4.321 4.350 0.075 0.000 0.268 319 T C 1.059 175.502 174.700 -0.428 0.000 1.073 319 T CA 1.163 63.039 62.100 -0.373 0.000 1.134 319 T CB -0.251 68.474 68.868 -0.237 0.000 0.884 319 T HN 0.593 nan 8.240 nan 0.000 0.479 320 Y N 2.031 122.261 120.300 -0.116 0.000 2.524 320 Y HA 0.474 5.070 4.550 0.077 0.000 0.266 320 Y C 1.806 177.704 175.900 -0.003 0.000 1.180 320 Y CA -0.176 57.915 58.100 -0.015 0.000 1.244 320 Y CB -0.097 38.333 38.460 -0.049 0.000 1.125 320 Y HN 0.585 nan 8.280 nan 0.000 0.524 321 G N 1.471 110.263 108.800 -0.014 0.000 2.593 321 G HA2 -0.345 3.660 3.960 0.075 0.000 0.237 321 G HA3 -0.345 3.660 3.960 0.075 0.000 0.237 321 G C -0.391 174.556 174.900 0.077 0.000 1.312 321 G CA -0.301 44.819 45.100 0.033 0.000 0.896 321 G HN 0.592 nan 8.290 nan 0.000 0.574 322 N N -0.492 118.314 118.700 0.177 0.000 2.493 322 N HA 0.503 5.288 4.740 0.075 0.000 0.275 322 N C 1.225 176.832 175.510 0.162 0.000 1.186 322 N CA -0.030 53.127 53.050 0.179 0.000 0.978 322 N CB 1.288 39.919 38.487 0.240 0.000 1.184 322 N HN 1.008 nan 8.380 nan 0.000 0.487 323 L N 1.084 122.383 121.223 0.126 0.000 2.141 323 L HA 0.085 4.470 4.340 0.075 0.000 0.209 323 L C 1.608 178.586 176.870 0.180 0.000 1.094 323 L CA 1.214 56.133 54.840 0.131 0.000 0.763 323 L CB -0.949 41.148 42.059 0.064 0.000 0.908 323 L HN 0.793 nan 8.230 nan 0.000 0.437 324 L N -0.205 121.105 121.223 0.145 0.000 1.989 324 L HA -0.213 4.172 4.340 0.075 0.000 0.211 324 L C 2.089 179.051 176.870 0.154 0.000 1.071 324 L CA 2.030 56.954 54.840 0.141 0.000 0.749 324 L CB -1.054 41.073 42.059 0.112 0.000 0.890 324 L HN 0.316 nan 8.230 nan 0.000 0.431 325 D N -1.823 118.668 120.400 0.151 0.000 2.144 325 D HA -0.246 4.440 4.640 0.075 0.000 0.199 325 D C 2.026 178.443 176.300 0.194 0.000 0.984 325 D CA 1.417 55.505 54.000 0.147 0.000 0.834 325 D CB -0.291 40.588 40.800 0.132 0.000 0.955 325 D HN 0.479 nan 8.370 nan 0.000 0.465 326 Y N 1.407 121.771 120.300 0.108 0.000 2.145 326 Y HA -0.156 4.440 4.550 0.076 0.000 0.286 326 Y C 2.199 178.170 175.900 0.118 0.000 1.145 326 Y CA 1.301 59.474 58.100 0.120 0.000 1.148 326 Y CB -0.388 38.145 38.460 0.120 0.000 0.981 326 Y HN -0.107 nan 8.280 nan 0.000 0.507 327 L N -0.160 121.196 121.223 0.222 0.000 2.083 327 L HA -0.209 4.176 4.340 0.075 0.000 0.209 327 L C 2.417 179.367 176.870 0.133 0.000 1.083 327 L CA 1.449 56.390 54.840 0.169 0.000 0.752 327 L CB -0.445 41.713 42.059 0.165 0.000 0.899 327 L HN 0.118 nan 8.230 nan 0.000 0.433 328 R N -0.097 120.465 120.500 0.103 0.000 2.235 328 R HA -0.083 4.302 4.340 0.075 0.000 0.213 328 R C 1.088 177.397 176.300 0.016 0.000 1.059 328 R CA 0.788 56.929 56.100 0.069 0.000 0.997 328 R CB 0.012 30.358 30.300 0.078 0.000 0.884 328 R HN 0.460 nan 8.270 nan 0.000 0.462 329 E N -0.434 119.756 120.200 -0.015 0.000 2.630 329 E HA 0.043 4.438 4.350 0.075 0.000 0.218 329 E C 0.171 176.705 176.600 -0.109 0.000 0.977 329 E CA -0.348 56.028 56.400 -0.040 0.000 1.038 329 E CB 0.631 30.334 29.700 0.005 0.000 1.051 329 E HN 0.301 nan 8.360 nan 0.000 0.487 330 C N 0.452 119.646 119.300 -0.177 0.000 2.480 330 C HA 0.408 4.913 4.460 0.075 0.000 0.358 330 C C 0.545 175.437 174.990 -0.164 0.000 1.309 330 C CA -1.218 57.647 59.018 -0.256 0.000 2.465 330 C CB 0.397 27.929 27.740 -0.347 0.000 2.379 330 C HN 0.162 nan 8.230 nan 0.000 0.642 331 N N 0.699 119.321 118.700 -0.129 0.000 2.420 331 N HA 0.228 5.013 4.740 0.075 0.000 0.249 331 N C 0.888 176.348 175.510 -0.083 0.000 1.033 331 N CA -0.176 52.819 53.050 -0.091 0.000 0.944 331 N CB 0.449 38.910 38.487 -0.044 0.000 1.113 331 N HN 0.691 nan 8.380 nan 0.000 0.502 332 R N 2.182 122.597 120.500 -0.142 0.000 2.285 332 R HA -0.104 4.281 4.340 0.075 0.000 0.213 332 R C 1.230 177.507 176.300 -0.037 0.000 1.068 332 R CA 0.691 56.708 56.100 -0.139 0.000 1.004 332 R CB 0.203 30.308 30.300 -0.326 0.000 0.873 332 R HN 0.601 nan 8.270 nan 0.000 0.467 333 Q N 1.104 120.885 119.800 -0.031 0.000 2.079 333 Q HA -0.150 4.235 4.340 0.075 0.000 0.200 333 Q C 1.368 177.385 176.000 0.029 0.000 0.974 333 Q CA 1.593 57.395 55.803 -0.001 0.000 0.840 333 Q CB 0.278 29.014 28.738 -0.004 0.000 0.898 333 Q HN 0.378 nan 8.270 nan 0.000 0.430 334 E N -1.135 119.090 120.200 0.042 0.000 2.033 334 E HA -0.018 4.377 4.350 0.075 0.000 0.189 334 E C -0.022 176.632 176.600 0.090 0.000 0.979 334 E CA 0.821 57.279 56.400 0.098 0.000 0.802 334 E CB 0.333 30.109 29.700 0.128 0.000 0.763 334 E HN 0.005 nan 8.360 nan 0.000 0.449 335 V N 3.428 123.383 119.914 0.069 0.000 2.153 335 V HA 0.037 4.202 4.120 0.075 0.000 0.250 335 V C 0.256 176.426 176.094 0.126 0.000 1.334 335 V CA -0.227 62.101 62.300 0.046 0.000 1.249 335 V CB -0.655 31.249 31.823 0.134 0.000 1.371 335 V HN 0.184 nan 8.190 nan 0.000 0.498 336 S N 2.804 118.540 115.700 0.060 0.000 2.647 336 S HA 0.689 5.204 4.470 0.075 0.000 0.284 336 S C 1.536 176.180 174.600 0.073 0.000 1.134 336 S CA -0.029 58.223 58.200 0.086 0.000 1.027 336 S CB 1.533 64.766 63.200 0.054 0.000 1.180 336 S HN 0.530 nan 8.310 nan 0.000 0.521 337 A N -0.090 122.772 122.820 0.070 0.000 2.015 337 A HA 0.053 4.418 4.320 0.075 0.000 0.219 337 A C 2.121 179.754 177.584 0.081 0.000 1.163 337 A CA 1.297 53.370 52.037 0.059 0.000 0.646 337 A CB -1.136 17.896 19.000 0.053 0.000 0.806 337 A HN 0.853 nan 8.150 nan 0.000 0.448 338 V N -0.269 119.701 119.914 0.094 0.000 2.548 338 V HA -0.144 4.021 4.120 0.075 0.000 0.249 338 V C 2.309 178.514 176.094 0.186 0.000 1.055 338 V CA 2.119 64.520 62.300 0.169 0.000 1.065 338 V CB -0.190 31.718 31.823 0.142 0.000 0.681 338 V HN 0.331 nan 8.190 nan 0.000 0.462 339 V N 0.075 120.028 119.914 0.066 0.000 2.453 339 V HA -0.179 3.986 4.120 0.075 0.000 0.247 339 V C 2.359 178.451 176.094 -0.003 0.000 1.048 339 V CA 1.955 64.247 62.300 -0.013 0.000 1.049 339 V CB -0.501 31.169 31.823 -0.256 0.000 0.672 339 V HN 0.481 nan 8.190 nan 0.000 0.457 340 L N -0.635 120.573 121.223 -0.026 0.000 2.083 340 L HA -0.171 4.214 4.340 0.075 0.000 0.209 340 L C 2.412 179.277 176.870 -0.007 0.000 1.083 340 L CA 1.497 56.290 54.840 -0.078 0.000 0.752 340 L CB -0.576 41.403 42.059 -0.134 0.000 0.899 340 L HN 0.302 nan 8.230 nan 0.000 0.433 341 L N -1.645 119.642 121.223 0.107 0.000 2.093 341 L HA -0.245 4.140 4.340 0.075 0.000 0.208 341 L C 2.663 179.592 176.870 0.097 0.000 1.085 341 L CA 1.029 55.999 54.840 0.217 0.000 0.755 341 L CB -0.636 41.631 42.059 0.348 0.000 0.904 341 L HN 0.194 nan 8.230 nan 0.000 0.435 342 Y N 0.728 120.907 120.300 -0.203 0.000 2.165 342 Y HA -0.287 4.308 4.550 0.075 0.000 0.286 342 Y C 2.537 178.249 175.900 -0.312 0.000 1.155 342 Y CA 1.508 59.272 58.100 -0.560 0.000 1.164 342 Y CB -0.306 37.889 38.460 -0.443 0.000 0.978 342 Y HN 0.061 nan 8.280 nan 0.000 0.513 343 M N -0.572 118.902 119.600 -0.210 0.000 2.080 343 M HA -0.229 4.296 4.480 0.075 0.000 0.260 343 M C 2.464 178.606 176.300 -0.263 0.000 1.068 343 M CA 2.008 57.143 55.300 -0.275 0.000 1.109 343 M CB -0.596 31.904 32.600 -0.167 0.000 1.342 343 M HN 0.349 nan 8.290 nan 0.000 0.405 344 A N -0.386 122.274 122.820 -0.267 0.000 1.933 344 A HA -0.134 4.231 4.320 0.075 0.000 0.218 344 A C 2.166 179.593 177.584 -0.263 0.000 1.175 344 A CA 2.110 53.908 52.037 -0.398 0.000 0.628 344 A CB -1.083 17.396 19.000 -0.869 0.000 0.814 344 A HN 0.485 nan 8.150 nan 0.000 0.444 345 T N 0.171 114.638 114.554 -0.144 0.000 2.737 345 T HA -0.168 4.227 4.350 0.075 0.000 0.265 345 T C 2.051 176.776 174.700 0.041 0.000 1.038 345 T CA 1.703 63.841 62.100 0.063 0.000 1.144 345 T CB -0.277 68.620 68.868 0.049 0.000 0.866 345 T HN 0.641 nan 8.240 nan 0.000 0.434 346 Q N 0.228 119.923 119.800 -0.174 0.000 2.084 346 Q HA 0.007 4.392 4.340 0.075 0.000 0.202 346 Q C 2.319 178.250 176.000 -0.114 0.000 0.978 346 Q CA 1.180 56.871 55.803 -0.187 0.000 0.844 346 Q CB -0.351 28.150 28.738 -0.395 0.000 0.898 346 Q HN 0.511 nan 8.270 nan 0.000 0.426 347 I N 0.648 121.163 120.570 -0.092 0.000 2.353 347 I HA -0.211 4.004 4.170 0.075 0.000 0.248 347 I C 2.410 178.473 176.117 -0.090 0.000 1.119 347 I CA 1.146 62.422 61.300 -0.041 0.000 1.417 347 I CB -0.174 37.870 38.000 0.072 0.000 1.078 347 I HN 0.192 nan 8.210 nan 0.000 0.421 348 S N -1.116 114.552 115.700 -0.053 0.000 2.489 348 S HA -0.094 4.421 4.470 0.075 0.000 0.228 348 S C 2.012 176.469 174.600 -0.239 0.000 0.995 348 S CA 1.010 59.053 58.200 -0.263 0.000 0.934 348 S CB -0.160 62.951 63.200 -0.147 0.000 0.771 348 S HN 0.346 nan 8.310 nan 0.000 0.522 349 S N 1.640 117.208 115.700 -0.220 0.000 2.387 349 S HA 0.174 4.689 4.470 0.075 0.000 0.226 349 S C 2.114 176.457 174.600 -0.429 0.000 1.026 349 S CA 0.861 58.806 58.200 -0.426 0.000 0.972 349 S CB -0.731 62.295 63.200 -0.291 0.000 0.814 349 S HN 0.741 nan 8.310 nan 0.000 0.477 350 A N 1.715 124.301 122.820 -0.390 0.000 1.933 350 A HA -0.012 4.353 4.320 0.075 0.000 0.218 350 A C 2.157 179.467 177.584 -0.458 0.000 1.175 350 A CA 1.491 53.197 52.037 -0.552 0.000 0.628 350 A CB -0.509 18.329 19.000 -0.269 0.000 0.814 350 A HN 0.525 nan 8.150 nan 0.000 0.444 351 M N -0.648 118.620 119.600 -0.554 0.000 2.254 351 M HA -0.054 4.471 4.480 0.075 0.000 0.265 351 M C 1.924 177.849 176.300 -0.625 0.000 1.066 351 M CA 1.470 56.249 55.300 -0.869 0.000 1.123 351 M CB -1.309 30.100 32.600 -1.986 0.000 1.388 351 M HN 0.713 nan 8.290 nan 0.000 0.425 352 E N -0.439 119.532 120.200 -0.381 0.000 2.110 352 E HA -0.245 4.151 4.350 0.075 0.000 0.193 352 E C 2.044 178.570 176.600 -0.123 0.000 0.988 352 E CA 1.126 57.457 56.400 -0.116 0.000 0.804 352 E CB -0.168 29.478 29.700 -0.090 0.000 0.745 352 E HN 0.503 nan 8.360 nan 0.000 0.458 353 Y N 1.073 121.161 120.300 -0.353 0.000 2.133 353 Y HA -0.164 4.431 4.550 0.075 0.000 0.287 353 Y C 1.934 177.663 175.900 -0.286 0.000 1.134 353 Y CA 1.678 59.583 58.100 -0.325 0.000 1.133 353 Y CB -0.221 37.916 38.460 -0.538 0.000 0.987 353 Y HN 0.002 nan 8.280 nan 0.000 0.502 354 L N 0.348 121.476 121.223 -0.158 0.000 2.042 354 L HA -0.254 4.131 4.340 0.075 0.000 0.210 354 L C 2.562 179.318 176.870 -0.190 0.000 1.076 354 L CA 2.026 56.757 54.840 -0.183 0.000 0.749 354 L CB -0.739 41.321 42.059 0.003 0.000 0.893 354 L HN 0.351 nan 8.230 nan 0.000 0.432 355 E N 0.707 120.849 120.200 -0.098 0.000 2.097 355 E HA -0.310 4.085 4.350 0.075 0.000 0.196 355 E C 2.246 178.788 176.600 -0.096 0.000 1.000 355 E CA 1.682 58.083 56.400 0.002 0.000 0.804 355 E CB 0.043 29.823 29.700 0.132 0.000 0.740 355 E HN 0.318 nan 8.360 nan 0.000 0.454 356 K N 0.381 120.670 120.400 -0.186 0.000 2.155 356 K HA -0.092 4.273 4.320 0.075 0.000 0.203 356 K C 1.433 177.844 176.600 -0.316 0.000 1.052 356 K CA 1.054 57.215 56.287 -0.210 0.000 0.948 356 K CB 0.165 32.539 32.500 -0.211 0.000 0.728 356 K HN -0.047 nan 8.250 nan 0.000 0.448 357 K N 0.796 120.876 120.400 -0.534 0.000 2.417 357 K HA 0.084 4.449 4.320 0.075 0.000 0.196 357 K C -0.317 175.934 176.600 -0.581 0.000 1.023 357 K CA 0.013 55.877 56.287 -0.706 0.000 1.122 357 K CB 0.174 31.944 32.500 -1.216 0.000 0.850 357 K HN 0.226 nan 8.250 nan 0.000 0.521 358 N N 1.078 119.612 118.700 -0.278 0.000 2.735 358 N HA -0.178 4.607 4.740 0.075 0.000 0.248 358 N C -0.799 174.833 175.510 0.203 0.000 1.083 358 N CA 0.941 53.969 53.050 -0.035 0.000 0.703 358 N CB -1.008 37.477 38.487 -0.002 0.000 1.005 358 N HN 0.076 nan 8.380 nan 0.000 0.550 359 F N 0.615 120.532 119.950 -0.056 0.000 2.408 359 F HA 0.588 5.159 4.527 0.075 0.000 0.325 359 F C 1.188 176.993 175.800 0.008 0.000 1.082 359 F CA -1.103 56.872 58.000 -0.041 0.000 1.032 359 F CB 0.729 39.688 39.000 -0.068 0.000 1.259 359 F HN -0.148 nan 8.300 nan 0.000 0.503 360 I N 1.692 122.382 120.570 0.199 0.000 2.466 360 I HA 0.186 4.401 4.170 0.075 0.000 0.289 360 I C 0.953 177.141 176.117 0.119 0.000 1.026 360 I CA -0.604 60.800 61.300 0.174 0.000 1.078 360 I CB 2.010 40.103 38.000 0.157 0.000 1.249 360 I HN 0.580 nan 8.210 nan 0.000 0.429 361 H N 6.431 125.555 119.070 0.090 0.000 2.268 361 H HA 0.068 4.669 4.556 0.076 0.000 0.304 361 H C 1.115 176.457 175.328 0.024 0.000 1.064 361 H CA 2.165 58.237 56.048 0.040 0.000 1.316 361 H CB 0.455 30.247 29.762 0.050 0.000 1.386 361 H HN 0.665 nan 8.280 nan 0.000 0.496 362 R N -1.019 119.690 120.500 0.349 0.000 3.224 362 R HA -0.148 4.237 4.340 0.075 0.000 0.473 362 R C -0.607 175.853 176.300 0.266 0.000 0.599 362 R CA 1.136 57.376 56.100 0.233 0.000 1.436 362 R CB -1.333 28.930 30.300 -0.062 0.000 2.091 362 R HN 0.374 nan 8.270 nan 0.000 0.386 363 D N 0.418 121.090 120.400 0.454 0.000 3.100 363 D HA 0.142 4.827 4.640 0.075 0.000 0.350 363 D C -1.254 175.081 176.300 0.060 0.000 1.310 363 D CA -0.375 53.782 54.000 0.262 0.000 0.741 363 D CB 0.354 41.295 40.800 0.235 0.000 1.248 363 D HN 0.027 nan 8.370 nan 0.000 0.527 364 L N 1.651 122.814 121.223 -0.101 0.000 2.410 364 L HA 0.699 5.084 4.340 0.075 0.000 0.273 364 L C -0.456 176.363 176.870 -0.085 0.000 1.144 364 L CA 0.282 54.938 54.840 -0.306 0.000 0.863 364 L CB 0.535 42.513 42.059 -0.136 0.000 1.140 364 L HN 0.280 nan 8.230 nan 0.000 0.463 365 A N 3.772 126.509 122.820 -0.137 0.000 2.583 365 A HA 0.662 5.027 4.320 0.075 0.000 0.292 365 A C 0.303 177.853 177.584 -0.057 0.000 1.045 365 A CA -0.132 51.798 52.037 -0.178 0.000 0.672 365 A CB 0.137 18.723 19.000 -0.690 0.000 1.283 365 A HN 1.044 nan 8.150 nan 0.000 0.419 366 A N 0.637 123.478 122.820 0.035 0.000 1.969 366 A HA -0.083 4.282 4.320 0.075 0.000 0.218 366 A C 1.909 179.526 177.584 0.055 0.000 1.169 366 A CA 1.817 53.892 52.037 0.064 0.000 0.635 366 A CB -0.599 18.476 19.000 0.125 0.000 0.810 366 A HN 1.122 nan 8.150 nan 0.000 0.445 367 R N -0.768 119.734 120.500 0.003 0.000 2.200 367 R HA -0.048 4.337 4.340 0.075 0.000 0.234 367 R C 0.461 176.849 176.300 0.146 0.000 1.127 367 R CA 1.571 57.690 56.100 0.032 0.000 0.989 367 R CB -0.442 29.828 30.300 -0.051 0.000 0.869 367 R HN 0.309 nan 8.270 nan 0.000 0.459 368 N N 0.092 118.870 118.700 0.130 0.000 2.235 368 N HA 0.124 4.909 4.740 0.075 0.000 0.209 368 N C -0.848 174.761 175.510 0.166 0.000 1.122 368 N CA -0.084 53.111 53.050 0.242 0.000 0.845 368 N CB 0.542 39.132 38.487 0.171 0.000 1.004 368 N HN 0.171 nan 8.380 nan 0.000 0.499 369 C N 0.761 120.134 119.300 0.121 0.000 2.397 369 C HA 0.609 5.114 4.460 0.075 0.000 0.343 369 C C 0.364 175.408 174.990 0.091 0.000 1.188 369 C CA -0.923 58.135 59.018 0.067 0.000 1.992 369 C CB 0.986 28.731 27.740 0.008 0.000 2.358 369 C HN 0.154 nan 8.230 nan 0.000 0.518 370 L N 1.950 123.191 121.223 0.031 0.000 2.342 370 L HA 0.774 5.159 4.340 0.075 0.000 0.271 370 L C -0.645 176.180 176.870 -0.075 0.000 1.008 370 L CA -0.559 54.280 54.840 -0.000 0.000 0.818 370 L CB 1.554 43.599 42.059 -0.022 0.000 1.296 370 L HN 0.366 nan 8.230 nan 0.000 0.427 371 V N 1.014 120.865 119.914 -0.106 0.000 2.555 371 V HA 0.788 4.953 4.120 0.075 0.000 0.302 371 V C 0.414 176.467 176.094 -0.069 0.000 1.038 371 V CA -0.308 61.882 62.300 -0.183 0.000 0.887 371 V CB 1.495 33.032 31.823 -0.477 0.000 0.991 371 V HN 0.939 nan 8.190 nan 0.000 0.434 372 G N 2.096 110.876 108.800 -0.033 0.000 3.212 372 G HA2 0.529 4.534 3.960 0.075 0.000 0.188 372 G HA3 0.529 4.534 3.960 0.075 0.000 0.188 372 G C -0.626 174.381 174.900 0.178 0.000 1.254 372 G CA -0.528 44.634 45.100 0.103 0.000 0.957 372 G HN 0.518 nan 8.290 nan 0.000 0.596 373 E N 1.281 121.587 120.200 0.176 0.000 2.415 373 E HA 0.054 4.449 4.350 0.075 0.000 0.262 373 E C -0.106 176.482 176.600 -0.020 0.000 1.038 373 E CA -0.017 56.462 56.400 0.132 0.000 0.921 373 E CB 0.324 30.100 29.700 0.126 0.000 0.950 373 E HN 0.436 nan 8.360 nan 0.000 0.438 374 N N 1.866 120.471 118.700 -0.158 0.000 2.735 374 N HA -0.239 4.546 4.740 0.075 0.000 0.248 374 N C -0.646 174.821 175.510 -0.070 0.000 1.083 374 N CA 1.276 54.208 53.050 -0.197 0.000 0.703 374 N CB -1.807 36.668 38.487 -0.021 0.000 1.005 374 N HN 0.709 nan 8.380 nan 0.000 0.550 375 H N -3.861 115.215 119.070 0.011 0.000 2.861 375 H HA -0.215 4.386 4.556 0.075 0.000 0.289 375 H C 0.598 175.944 175.328 0.030 0.000 1.176 375 H CA 0.722 56.782 56.048 0.019 0.000 1.146 375 H CB -1.248 28.635 29.762 0.202 0.000 1.330 375 H HN 0.374 nan 8.280 nan 0.000 0.379 376 L N 1.108 122.379 121.223 0.080 0.000 2.499 376 L HA 0.272 4.657 4.340 0.075 0.000 0.273 376 L C -0.088 176.709 176.870 -0.122 0.000 1.195 376 L CA 0.194 55.020 54.840 -0.023 0.000 0.882 376 L CB 0.660 42.721 42.059 0.003 0.000 1.133 376 L HN 0.114 nan 8.230 nan 0.000 0.483 377 V N 5.603 125.400 119.914 -0.195 0.000 2.540 377 V HA 0.520 4.685 4.120 0.075 0.000 0.302 377 V C -0.263 175.750 176.094 -0.133 0.000 1.035 377 V CA -0.867 61.330 62.300 -0.172 0.000 0.873 377 V CB 1.725 33.424 31.823 -0.207 0.000 0.992 377 V HN 0.739 nan 8.190 nan 0.000 0.428 378 K N 3.129 123.470 120.400 -0.097 0.000 2.345 378 K HA 0.667 5.032 4.320 0.075 0.000 0.255 378 K C -1.020 175.544 176.600 -0.061 0.000 0.934 378 K CA -0.772 55.469 56.287 -0.076 0.000 0.801 378 K CB 2.618 35.075 32.500 -0.073 0.000 1.137 378 K HN 0.428 nan 8.250 nan 0.000 0.424 379 V N 2.374 122.255 119.914 -0.054 0.000 2.715 379 V HA 0.401 4.566 4.120 0.075 0.000 0.299 379 V C 0.225 176.301 176.094 -0.029 0.000 1.054 379 V CA 0.088 62.372 62.300 -0.027 0.000 1.077 379 V CB 1.053 32.863 31.823 -0.021 0.000 0.972 379 V HN 0.984 nan 8.190 nan 0.000 0.484 380 A N 3.519 126.333 122.820 -0.011 0.000 2.504 380 A HA 0.841 5.206 4.320 0.075 0.000 0.285 380 A C -1.282 176.249 177.584 -0.087 0.000 1.261 380 A CA -0.500 51.434 52.037 -0.170 0.000 0.741 380 A CB 1.998 20.762 19.000 -0.393 0.000 1.327 380 A HN 0.697 nan 8.150 nan 0.000 0.441 381 D N -1.104 119.081 120.400 -0.358 0.000 2.470 381 D HA 0.447 5.133 4.640 0.075 0.000 0.233 381 D C -0.949 175.142 176.300 -0.348 0.000 1.372 381 D CA -0.316 53.547 54.000 -0.228 0.000 0.994 381 D CB 0.404 41.017 40.800 -0.313 0.000 1.377 381 D HN 0.203 nan 8.370 nan 0.000 0.586 382 F N 1.971 121.923 119.950 0.004 0.000 2.789 382 F HA 0.269 4.838 4.527 0.070 0.000 0.300 382 F C 2.041 177.813 175.800 -0.047 0.000 1.132 382 F CA 0.578 58.576 58.000 -0.004 0.000 1.404 382 F CB 0.482 39.531 39.000 0.081 0.000 1.114 382 F HN 0.646 nan 8.300 nan 0.000 0.584 383 G N 1.159 109.988 108.800 0.048 0.000 2.289 383 G HA2 -0.280 3.725 3.960 0.075 0.000 0.280 383 G HA3 -0.280 3.725 3.960 0.075 0.000 0.280 383 G C 0.685 175.540 174.900 -0.074 0.000 1.089 383 G CA 0.148 45.225 45.100 -0.038 0.000 0.939 383 G HN 0.430 nan 8.290 nan 0.000 0.499 384 L N 0.583 121.753 121.223 -0.088 0.000 2.478 384 L HA 0.085 4.470 4.340 0.075 0.000 0.223 384 L C 2.274 178.751 176.870 -0.655 0.000 1.140 384 L CA 0.780 55.494 54.840 -0.209 0.000 0.842 384 L CB -0.524 41.526 42.059 -0.015 0.000 0.953 384 L HN 0.625 nan 8.230 nan 0.000 0.452 393 Y N 1.733 122.091 120.300 0.097 0.000 2.341 393 Y HA 0.616 5.212 4.550 0.076 0.000 0.337 393 Y C 1.064 177.035 175.900 0.118 0.000 1.014 393 Y CA -0.455 57.715 58.100 0.117 0.000 1.111 393 Y CB 1.928 40.438 38.460 0.083 0.000 1.194 393 Y HN 0.730 nan 8.280 nan 0.000 0.462 394 T N -0.883 113.833 114.554 0.271 0.000 2.916 394 T HA 0.850 5.246 4.350 0.075 0.000 0.292 394 T C -0.184 174.649 174.700 0.221 0.000 1.064 394 T CA -1.197 61.022 62.100 0.198 0.000 1.011 394 T CB 1.523 70.469 68.868 0.131 0.000 1.152 394 T HN 0.810 nan 8.240 nan 0.000 0.510 395 A N 1.788 124.705 122.820 0.163 0.000 2.511 395 A HA 0.467 4.832 4.320 0.075 0.000 0.242 395 A C 0.173 177.857 177.584 0.167 0.000 1.069 395 A CA 0.033 52.162 52.037 0.153 0.000 0.763 395 A CB -0.468 18.584 19.000 0.086 0.000 1.001 395 A HN 1.117 nan 8.150 nan 0.000 0.498 396 H N 1.018 120.088 119.070 0.001 0.000 3.156 396 H HA 0.368 4.969 4.556 0.075 0.000 0.319 396 H C -0.078 175.107 175.328 -0.239 0.000 1.067 396 H CA 0.267 56.200 56.048 -0.192 0.000 1.417 396 H CB 0.788 30.318 29.762 -0.387 0.000 2.050 396 H HN 2.003 nan 8.280 nan 0.000 0.473 397 A N 2.832 125.252 122.820 -0.666 0.000 2.640 397 A HA -0.142 4.223 4.320 0.075 0.000 0.300 397 A C 1.736 179.275 177.584 -0.076 0.000 1.499 397 A CA 2.120 53.913 52.037 -0.407 0.000 0.759 397 A CB -2.162 16.556 19.000 -0.471 0.000 1.048 397 A HN 2.230 nan 8.150 nan 0.000 0.450 398 G N -3.491 105.284 108.800 -0.041 0.000 2.184 398 G HA2 0.209 4.214 3.960 0.075 0.000 0.264 398 G HA3 0.209 4.214 3.960 0.075 0.000 0.264 398 G C 0.722 175.682 174.900 0.100 0.000 0.975 398 G CA 1.436 46.554 45.100 0.029 0.000 0.642 398 G HN 2.714 nan 8.290 nan 0.000 0.536 399 A N -1.144 121.793 122.820 0.194 0.000 2.566 399 A HA 0.851 5.216 4.320 0.075 0.000 0.291 399 A C -0.653 177.144 177.584 0.355 0.000 1.278 399 A CA -0.460 51.730 52.037 0.255 0.000 0.711 399 A CB 0.989 20.168 19.000 0.299 0.000 1.332 399 A HN 0.212 nan 8.150 nan 0.000 0.478 400 K N 0.546 121.145 120.400 0.330 0.000 2.307 400 K HA 0.569 4.934 4.320 0.075 0.000 0.263 400 K C -1.973 174.937 176.600 0.517 0.000 0.973 400 K CA 0.060 56.574 56.287 0.379 0.000 0.846 400 K CB 1.098 33.715 32.500 0.195 0.000 1.100 400 K HN 0.431 nan 8.250 nan 0.000 0.438 401 F N 3.685 123.801 119.950 0.276 0.000 2.469 401 F HA 0.314 4.887 4.527 0.077 0.000 0.332 401 F C -1.812 174.088 175.800 0.166 0.000 1.103 401 F CA -2.736 55.413 58.000 0.249 0.000 0.979 401 F CB 1.583 40.645 39.000 0.102 0.000 1.137 401 F HN 0.278 nan 8.300 nan 0.000 0.463 402 P HA 0.113 nan 4.420 nan 0.000 0.256 402 P C 0.934 178.373 177.300 0.231 0.000 1.689 402 P CA -0.043 63.022 63.100 -0.060 0.000 1.124 402 P CB 0.198 31.637 31.700 -0.435 0.000 1.766 403 I N 2.732 123.401 120.570 0.165 0.000 2.185 403 I HA -0.252 3.963 4.170 0.075 0.000 0.246 403 I C 1.857 178.013 176.117 0.065 0.000 1.088 403 I CA 1.799 63.136 61.300 0.061 0.000 1.347 403 I CB -1.083 36.894 38.000 -0.038 0.000 1.041 403 I HN 0.341 nan 8.210 nan 0.000 0.415 404 K N -1.213 119.251 120.400 0.106 0.000 2.486 404 K HA -0.114 4.251 4.320 0.075 0.000 0.194 404 K C 1.688 178.239 176.600 -0.081 0.000 1.033 404 K CA 0.515 56.754 56.287 -0.081 0.000 1.004 404 K CB 0.069 32.441 32.500 -0.213 0.000 0.798 404 K HN 0.448 nan 8.250 nan 0.000 0.495 405 W N 1.193 122.592 121.300 0.163 0.000 3.103 405 W HA 0.112 4.819 4.660 0.078 0.000 0.325 405 W C -0.012 176.689 176.519 0.304 0.000 1.170 405 W CA -0.079 57.421 57.345 0.259 0.000 1.712 405 W CB 0.592 30.153 29.460 0.168 0.000 1.068 405 W HN -0.211 nan 8.180 nan 0.000 0.592 406 T N 1.668 116.416 114.554 0.323 0.000 2.771 406 T HA 0.480 4.876 4.350 0.075 0.000 0.291 406 T C 0.428 174.948 174.700 -0.299 0.000 0.954 406 T CA -0.262 61.918 62.100 0.133 0.000 1.045 406 T CB 1.841 70.816 68.868 0.178 0.000 0.917 406 T HN -0.026 nan 8.240 nan 0.000 0.484 407 A N 5.453 127.972 122.820 -0.502 0.000 2.425 407 A HA 0.388 4.753 4.320 0.075 0.000 0.242 407 A C -1.137 175.899 177.584 -0.913 0.000 1.077 407 A CA -1.197 50.136 52.037 -1.174 0.000 0.781 407 A CB -0.103 18.536 19.000 -0.602 0.000 1.020 407 A HN 0.512 nan 8.150 nan 0.000 0.494 408 P HA -0.203 nan 4.420 nan 0.000 0.215 408 P C 1.317 178.314 177.300 -0.505 0.000 1.153 408 P CA 1.649 64.253 63.100 -0.825 0.000 0.853 408 P CB 0.042 30.805 31.700 -1.562 0.000 0.788 409 E N -0.258 119.621 120.200 -0.535 0.000 2.268 409 E HA -0.098 4.298 4.350 0.075 0.000 0.195 409 E C 1.504 177.952 176.600 -0.254 0.000 0.995 409 E CA 1.325 57.571 56.400 -0.256 0.000 0.836 409 E CB -1.028 28.601 29.700 -0.119 0.000 0.763 409 E HN 0.172 nan 8.360 nan 0.000 0.491 410 S N 1.077 116.538 115.700 -0.399 0.000 2.377 410 S HA 0.086 4.601 4.470 0.075 0.000 0.223 410 S C 2.143 176.640 174.600 -0.172 0.000 1.030 410 S CA 0.544 58.436 58.200 -0.514 0.000 0.970 410 S CB -0.185 62.494 63.200 -0.868 0.000 0.830 410 S HN 0.179 nan 8.310 nan 0.000 0.473 411 L N 1.302 122.407 121.223 -0.195 0.000 1.994 411 L HA -0.131 4.254 4.340 0.075 0.000 0.208 411 L C 2.831 179.557 176.870 -0.239 0.000 1.071 411 L CA 1.442 56.158 54.840 -0.206 0.000 0.745 411 L CB -0.717 41.191 42.059 -0.251 0.000 0.892 411 L HN 0.329 nan 8.230 nan 0.000 0.431 412 A N -1.092 121.455 122.820 -0.456 0.000 1.929 412 A HA -0.156 4.210 4.320 0.075 0.000 0.216 412 A C 1.538 178.733 177.584 -0.650 0.000 1.176 412 A CA 1.403 52.969 52.037 -0.784 0.000 0.628 412 A CB -0.409 17.841 19.000 -1.250 0.000 0.816 412 A HN 0.554 nan 8.150 nan 0.000 0.444 413 Y N -2.376 117.892 120.300 -0.053 0.000 2.672 413 Y HA 0.282 4.877 4.550 0.075 0.000 0.252 413 Y C 0.705 176.622 175.900 0.028 0.000 1.132 413 Y CA -0.160 57.928 58.100 -0.020 0.000 1.228 413 Y CB 0.150 38.598 38.460 -0.020 0.000 1.310 413 Y HN 0.437 nan 8.280 nan 0.000 0.549 414 N N 1.737 120.533 118.700 0.160 0.000 2.725 414 N HA -0.221 4.564 4.740 0.075 0.000 0.249 414 N C -0.807 174.856 175.510 0.255 0.000 1.103 414 N CA 0.311 53.541 53.050 0.299 0.000 0.707 414 N CB -0.457 38.228 38.487 0.330 0.000 1.043 414 N HN 0.386 nan 8.380 nan 0.000 0.553 415 K N 0.913 121.339 120.400 0.044 0.000 2.267 415 K HA 0.255 4.620 4.320 0.075 0.000 0.282 415 K C -0.827 175.662 176.600 -0.185 0.000 1.078 415 K CA -0.006 56.302 56.287 0.034 0.000 0.903 415 K CB 0.483 33.012 32.500 0.049 0.000 1.111 415 K HN 0.060 nan 8.250 nan 0.000 0.475 416 F N 1.026 121.028 119.950 0.087 0.000 2.480 416 F HA 0.377 4.950 4.527 0.077 0.000 0.329 416 F C 0.651 176.499 175.800 0.079 0.000 1.091 416 F CA -0.292 57.757 58.000 0.082 0.000 0.972 416 F CB 1.995 41.038 39.000 0.071 0.000 1.150 416 F HN 0.523 nan 8.300 nan 0.000 0.467 417 S N 1.768 117.605 115.700 0.228 0.000 2.661 417 S HA 0.355 4.870 4.470 0.075 0.000 0.268 417 S C 0.052 174.771 174.600 0.200 0.000 1.162 417 S CA -0.759 57.547 58.200 0.178 0.000 0.817 417 S CB 0.837 64.103 63.200 0.111 0.000 1.141 417 S HN 0.532 nan 8.310 nan 0.000 0.477 418 I N 1.328 122.006 120.570 0.180 0.000 2.567 418 I HA 0.021 4.236 4.170 0.075 0.000 0.257 418 I C 1.888 178.119 176.117 0.190 0.000 1.184 418 I CA 1.545 62.983 61.300 0.230 0.000 1.451 418 I CB -0.396 37.727 38.000 0.204 0.000 1.089 418 I HN 0.598 nan 8.210 nan 0.000 0.441 419 K N 0.282 120.751 120.400 0.116 0.000 2.155 419 K HA 0.023 4.388 4.320 0.075 0.000 0.203 419 K C 2.251 178.932 176.600 0.136 0.000 1.052 419 K CA 1.327 57.658 56.287 0.073 0.000 0.948 419 K CB -0.597 31.931 32.500 0.047 0.000 0.728 419 K HN 0.543 nan 8.250 nan 0.000 0.448 420 S N 1.130 116.920 115.700 0.150 0.000 2.428 420 S HA -0.097 4.418 4.470 0.075 0.000 0.230 420 S C 1.411 176.209 174.600 0.330 0.000 1.014 420 S CA 0.927 59.236 58.200 0.182 0.000 0.957 420 S CB -0.106 63.122 63.200 0.046 0.000 0.784 420 S HN 0.122 nan 8.310 nan 0.000 0.499 421 D N 1.730 122.341 120.400 0.351 0.000 2.144 421 D HA -0.004 4.681 4.640 0.075 0.000 0.200 421 D C 2.077 178.688 176.300 0.519 0.000 0.978 421 D CA 0.735 55.007 54.000 0.454 0.000 0.833 421 D CB -0.482 40.624 40.800 0.509 0.000 0.961 421 D HN 0.299 nan 8.370 nan 0.000 0.470 422 V N 0.898 120.976 119.914 0.274 0.000 2.343 422 V HA -0.211 3.954 4.120 0.075 0.000 0.247 422 V C 2.197 178.432 176.094 0.236 0.000 1.051 422 V CA 1.327 63.635 62.300 0.014 0.000 1.036 422 V CB -0.478 31.167 31.823 -0.296 0.000 0.654 422 V HN 0.400 nan 8.190 nan 0.000 0.451 423 W N 1.103 122.496 121.300 0.155 0.000 2.318 423 W HA -0.276 4.429 4.660 0.074 0.000 0.313 423 W C 2.442 179.182 176.519 0.368 0.000 1.221 423 W CA 2.591 60.094 57.345 0.263 0.000 1.266 423 W CB -0.473 29.105 29.460 0.197 0.000 1.150 423 W HN 0.305 nan 8.180 nan 0.000 0.496 424 A N -0.078 123.124 122.820 0.637 0.000 1.930 424 A HA -0.209 4.156 4.320 0.075 0.000 0.217 424 A C 1.897 179.768 177.584 0.480 0.000 1.175 424 A CA 1.466 53.864 52.037 0.602 0.000 0.627 424 A CB -1.571 17.752 19.000 0.538 0.000 0.815 424 A HN 0.354 nan 8.150 nan 0.000 0.443 425 F N 1.384 121.512 119.950 0.297 0.000 2.126 425 F HA -0.096 4.475 4.527 0.074 0.000 0.299 425 F C 2.256 178.112 175.800 0.093 0.000 1.096 425 F CA 1.508 59.637 58.000 0.214 0.000 1.255 425 F CB -0.644 38.557 39.000 0.336 0.000 0.997 425 F HN 0.206 nan 8.300 nan 0.000 0.479 426 G N -0.073 108.747 108.800 0.033 0.000 2.440 426 G HA2 -0.238 3.767 3.960 0.075 0.000 0.218 426 G HA3 -0.238 3.767 3.960 0.075 0.000 0.218 426 G C 1.704 176.590 174.900 -0.024 0.000 1.154 426 G CA 1.303 46.187 45.100 -0.360 0.000 0.767 426 G HN 0.355 nan 8.290 nan 0.000 0.552 427 V N 0.728 120.824 119.914 0.303 0.000 2.427 427 V HA -0.089 4.076 4.120 0.075 0.000 0.248 427 V C 2.640 178.881 176.094 0.245 0.000 1.051 427 V CA 1.303 63.761 62.300 0.264 0.000 1.048 427 V CB -0.443 31.334 31.823 -0.076 0.000 0.666 427 V HN 0.321 nan 8.190 nan 0.000 0.456 428 L N -0.062 121.288 121.223 0.211 0.000 2.079 428 L HA -0.135 4.251 4.340 0.075 0.000 0.210 428 L C 2.172 178.989 176.870 -0.089 0.000 1.081 428 L CA 1.790 56.699 54.840 0.115 0.000 0.752 428 L CB -0.849 41.213 42.059 0.005 0.000 0.896 428 L HN 0.226 nan 8.230 nan 0.000 0.433 429 L N -2.377 118.677 121.223 -0.282 0.000 2.083 429 L HA -0.264 4.121 4.340 0.075 0.000 0.209 429 L C 2.401 179.240 176.870 -0.052 0.000 1.083 429 L CA 1.738 56.405 54.840 -0.288 0.000 0.752 429 L CB -0.651 41.209 42.059 -0.332 0.000 0.899 429 L HN 0.473 nan 8.230 nan 0.000 0.433 430 W N 1.187 122.434 121.300 -0.088 0.000 2.409 430 W HA -0.139 4.565 4.660 0.074 0.000 0.299 430 W C 2.410 178.916 176.519 -0.021 0.000 1.203 430 W CA 1.248 58.590 57.345 -0.005 0.000 1.298 430 W CB 0.092 29.608 29.460 0.094 0.000 1.127 430 W HN 0.069 nan 8.180 nan 0.000 0.528 431 E N 0.342 120.737 120.200 0.324 0.000 2.070 431 E HA -0.288 4.107 4.350 0.075 0.000 0.197 431 E C 2.028 178.591 176.600 -0.062 0.000 1.004 431 E CA 2.060 58.570 56.400 0.183 0.000 0.805 431 E CB -0.580 29.296 29.700 0.293 0.000 0.744 431 E HN 0.370 nan 8.360 nan 0.000 0.451 432 I N 1.180 121.684 120.570 -0.110 0.000 2.179 432 I HA -0.280 3.935 4.170 0.075 0.000 0.242 432 I C 2.534 178.425 176.117 -0.377 0.000 1.088 432 I CA 1.113 62.275 61.300 -0.231 0.000 1.357 432 I CB -0.293 37.574 38.000 -0.223 0.000 1.051 432 I HN 0.077 nan 8.210 nan 0.000 0.409 433 A N 0.139 122.759 122.820 -0.334 0.000 2.019 433 A HA -0.199 4.166 4.320 0.075 0.000 0.219 433 A C 2.201 179.546 177.584 -0.398 0.000 1.164 433 A CA 2.186 54.009 52.037 -0.357 0.000 0.644 433 A CB -0.993 17.825 19.000 -0.303 0.000 0.805 433 A HN 0.536 nan 8.150 nan 0.000 0.449 434 T N -6.429 107.837 114.554 -0.479 0.000 3.145 434 T HA 0.250 4.646 4.350 0.075 0.000 0.255 434 T C 0.230 174.898 174.700 -0.054 0.000 1.039 434 T CA -0.011 61.865 62.100 -0.373 0.000 0.928 434 T CB -0.776 67.641 68.868 -0.752 0.000 1.029 434 T HN 0.471 nan 8.240 nan 0.000 0.554 435 Y N 1.365 121.570 120.300 -0.158 0.000 3.108 435 Y HA -0.138 4.457 4.550 0.075 0.000 0.208 435 Y C 1.447 177.323 175.900 -0.041 0.000 1.245 435 Y CA 0.967 59.019 58.100 -0.080 0.000 1.171 435 Y CB -1.984 36.431 38.460 -0.075 0.000 1.331 435 Y HN 0.738 nan 8.280 nan 0.000 0.534 436 G N -1.057 107.775 108.800 0.054 0.000 2.131 436 G HA2 -0.293 3.712 3.960 0.075 0.000 0.201 436 G HA3 -0.293 3.712 3.960 0.075 0.000 0.201 436 G C 0.234 175.222 174.900 0.147 0.000 1.000 436 G CA -0.134 45.038 45.100 0.119 0.000 0.680 436 G HN 0.388 nan 8.290 nan 0.000 0.514 437 M N 1.138 120.800 119.600 0.103 0.000 2.248 437 M HA 0.297 4.822 4.480 0.075 0.000 0.337 437 M C 1.320 177.846 176.300 0.377 0.000 1.121 437 M CA 0.332 55.746 55.300 0.189 0.000 1.155 437 M CB 0.871 33.546 32.600 0.126 0.000 1.514 437 M HN 0.281 nan 8.290 nan 0.000 0.452 438 S N 3.136 119.027 115.700 0.319 0.000 2.533 438 S HA 0.247 4.762 4.470 0.075 0.000 0.282 438 S C -2.253 172.482 174.600 0.225 0.000 1.304 438 S CA -1.390 56.987 58.200 0.295 0.000 1.063 438 S CB 0.332 63.660 63.200 0.213 0.000 0.881 438 S HN 0.302 nan 8.310 nan 0.000 0.493 439 P HA 0.150 nan 4.420 nan 0.000 0.271 439 P C -0.742 176.295 177.300 -0.439 0.000 1.233 439 P CA -0.067 62.619 63.100 -0.691 0.000 0.789 439 P CB -0.070 31.110 31.700 -0.866 0.000 0.951 440 Y N -2.237 117.676 120.300 -0.645 0.000 2.981 440 Y HA -0.173 4.421 4.550 0.075 0.000 0.204 440 Y C -1.466 174.344 175.900 -0.149 0.000 1.265 440 Y CA -0.384 57.520 58.100 -0.327 0.000 0.941 440 Y CB -2.363 35.938 38.460 -0.265 0.000 1.254 440 Y HN 0.351 nan 8.280 nan 0.000 0.469 441 P HA 0.069 nan 4.420 nan 0.000 0.258 441 P C 1.180 178.518 177.300 0.063 0.000 1.172 441 P CA 1.866 65.014 63.100 0.081 0.000 0.762 441 P CB 0.915 32.703 31.700 0.146 0.000 0.764 442 G N 3.054 111.886 108.800 0.052 0.000 2.162 442 G HA2 -0.243 3.762 3.960 0.075 0.000 0.260 442 G HA3 -0.243 3.762 3.960 0.075 0.000 0.260 442 G C 0.078 174.983 174.900 0.007 0.000 0.976 442 G CA -0.198 44.921 45.100 0.031 0.000 0.655 442 G HN 0.541 nan 8.290 nan 0.000 0.533 443 I N 2.409 122.984 120.570 0.007 0.000 2.336 443 I HA 0.284 4.499 4.170 0.075 0.000 0.292 443 I C -0.025 176.071 176.117 -0.035 0.000 0.991 443 I CA -0.985 60.296 61.300 -0.032 0.000 1.227 443 I CB 1.201 39.178 38.000 -0.039 0.000 1.366 443 I HN 0.238 nan 8.210 nan 0.000 0.466 444 D N 6.611 126.983 120.400 -0.046 0.000 2.302 444 D HA 0.080 4.765 4.640 0.075 0.000 0.248 444 D C 0.898 177.160 176.300 -0.063 0.000 1.094 444 D CA -0.559 53.419 54.000 -0.037 0.000 0.897 444 D CB 2.081 42.864 40.800 -0.027 0.000 1.200 444 D HN 0.237 nan 8.370 nan 0.000 0.429 445 L N 2.431 123.623 121.223 -0.050 0.000 2.189 445 L HA -0.249 4.136 4.340 0.075 0.000 0.214 445 L C 2.649 179.473 176.870 -0.077 0.000 1.097 445 L CA 1.915 56.711 54.840 -0.074 0.000 0.764 445 L CB -1.242 40.798 42.059 -0.032 0.000 0.900 445 L HN 0.633 nan 8.230 nan 0.000 0.436 446 S N -2.020 113.650 115.700 -0.050 0.000 2.507 446 S HA -0.158 4.357 4.470 0.075 0.000 0.235 446 S C 1.870 176.443 174.600 -0.045 0.000 0.988 446 S CA 0.682 58.859 58.200 -0.039 0.000 0.944 446 S CB -0.134 63.050 63.200 -0.026 0.000 0.762 446 S HN 0.403 nan 8.310 nan 0.000 0.526 447 Q N 0.262 120.019 119.800 -0.071 0.000 2.281 447 Q HA 0.394 4.780 4.340 0.075 0.000 0.215 447 Q C 1.793 177.726 176.000 -0.111 0.000 0.867 447 Q CA 0.153 55.908 55.803 -0.079 0.000 0.940 447 Q CB -0.008 28.674 28.738 -0.093 0.000 1.111 447 Q HN 0.424 nan 8.270 nan 0.000 0.513 448 V N 0.146 119.962 119.914 -0.163 0.000 2.255 448 V HA -0.303 3.862 4.120 0.075 0.000 0.247 448 V C 1.772 177.766 176.094 -0.166 0.000 1.051 448 V CA 2.160 64.291 62.300 -0.281 0.000 1.018 448 V CB -0.674 30.890 31.823 -0.433 0.000 0.641 448 V HN 0.430 nan 8.190 nan 0.000 0.445 449 Y N 1.127 121.323 120.300 -0.173 0.000 2.128 449 Y HA -0.266 4.329 4.550 0.075 0.000 0.284 449 Y C 2.614 178.510 175.900 -0.006 0.000 1.154 449 Y CA 2.272 60.313 58.100 -0.098 0.000 1.149 449 Y CB -0.187 38.208 38.460 -0.107 0.000 0.976 449 Y HN 0.361 nan 8.280 nan 0.000 0.505 450 E N -0.004 120.269 120.200 0.122 0.000 2.110 450 E HA -0.219 4.176 4.350 0.075 0.000 0.193 450 E C 2.216 178.798 176.600 -0.030 0.000 0.988 450 E CA 1.431 57.867 56.400 0.061 0.000 0.804 450 E CB -0.285 29.447 29.700 0.054 0.000 0.745 450 E HN 0.508 nan 8.360 nan 0.000 0.458 451 L N 0.623 121.816 121.223 -0.049 0.000 2.056 451 L HA -0.192 4.193 4.340 0.075 0.000 0.207 451 L C 2.445 179.353 176.870 0.062 0.000 1.078 451 L CA 0.861 55.683 54.840 -0.030 0.000 0.749 451 L CB -0.321 41.667 42.059 -0.118 0.000 0.901 451 L HN 0.172 nan 8.230 nan 0.000 0.433 452 L N -0.414 120.831 121.223 0.036 0.000 2.046 452 L HA -0.244 4.141 4.340 0.075 0.000 0.208 452 L C 2.555 179.497 176.870 0.119 0.000 1.077 452 L CA 1.446 56.370 54.840 0.141 0.000 0.747 452 L CB -0.537 41.573 42.059 0.085 0.000 0.896 452 L HN 0.351 nan 8.230 nan 0.000 0.432 453 E N 0.740 120.884 120.200 -0.093 0.000 2.268 453 E HA -0.199 4.197 4.350 0.075 0.000 0.195 453 E C 1.617 177.989 176.600 -0.380 0.000 0.995 453 E CA 0.831 56.928 56.400 -0.505 0.000 0.836 453 E CB 0.206 29.690 29.700 -0.360 0.000 0.763 453 E HN 0.411 nan 8.360 nan 0.000 0.491 454 K N 0.248 120.553 120.400 -0.158 0.000 2.444 454 K HA -0.021 4.344 4.320 0.075 0.000 0.193 454 K C -0.033 176.543 176.600 -0.040 0.000 1.024 454 K CA 0.605 56.834 56.287 -0.096 0.000 1.077 454 K CB 0.345 32.823 32.500 -0.037 0.000 0.833 454 K HN 0.047 nan 8.250 nan 0.000 0.517 455 D N -1.260 119.127 120.400 -0.021 0.000 3.103 455 D HA -0.233 4.452 4.640 0.075 0.000 0.211 455 D C -0.814 175.545 176.300 0.098 0.000 1.100 455 D CA 0.377 54.403 54.000 0.044 0.000 0.961 455 D CB -1.467 39.337 40.800 0.006 0.000 1.093 455 D HN 0.356 nan 8.370 nan 0.000 0.427 456 Y N 1.360 121.671 120.300 0.018 0.000 2.511 456 Y HA 0.443 5.038 4.550 0.075 0.000 0.332 456 Y C 0.301 176.224 175.900 0.038 0.000 1.177 456 Y CA 0.265 58.382 58.100 0.028 0.000 1.422 456 Y CB 0.432 38.899 38.460 0.012 0.000 1.271 456 Y HN -0.103 nan 8.280 nan 0.000 0.550 457 R N 5.732 125.716 120.500 -0.860 0.000 2.771 457 R HA 0.342 4.728 4.340 0.075 0.000 0.274 457 R C -0.797 174.897 176.300 -1.010 0.000 0.987 457 R CA -1.252 54.414 56.100 -0.724 0.000 0.908 457 R CB 1.682 31.830 30.300 -0.253 0.000 1.213 457 R HN 0.867 nan 8.270 nan 0.000 0.468 458 M N 2.098 121.204 119.600 -0.824 0.000 2.245 458 M HA -0.043 4.482 4.480 0.075 0.000 0.335 458 M C 1.058 177.337 176.300 -0.036 0.000 1.155 458 M CA 0.823 55.803 55.300 -0.533 0.000 1.055 458 M CB 0.178 32.236 32.600 -0.903 0.000 1.670 458 M HN 0.455 nan 8.290 nan 0.000 0.447 459 E N 3.116 123.346 120.200 0.051 0.000 2.391 459 E HA 0.180 4.576 4.350 0.075 0.000 0.255 459 E C -0.311 176.328 176.600 0.066 0.000 1.187 459 E CA -0.836 55.618 56.400 0.090 0.000 0.941 459 E CB 0.632 30.360 29.700 0.046 0.000 1.010 459 E HN 0.585 nan 8.360 nan 0.000 0.458 460 R N 1.727 121.927 120.500 -0.501 0.000 2.401 460 R HA 0.157 4.542 4.340 0.075 0.000 0.299 460 R C -2.102 174.062 176.300 -0.228 0.000 1.064 460 R CA -1.351 54.313 56.100 -0.726 0.000 1.000 460 R CB 0.129 29.694 30.300 -1.224 0.000 0.973 460 R HN 0.408 nan 8.270 nan 0.000 0.438 461 P HA -0.084 nan 4.420 nan 0.000 0.268 461 P C -1.019 176.201 177.300 -0.134 0.000 1.208 461 P CA -0.066 62.935 63.100 -0.164 0.000 0.777 461 P CB 0.509 32.008 31.700 -0.335 0.000 0.875 462 E N 1.378 121.520 120.200 -0.097 0.000 2.480 462 E HA 0.159 4.554 4.350 0.075 0.000 0.258 462 E C 1.032 177.595 176.600 -0.062 0.000 0.984 462 E CA 0.796 57.154 56.400 -0.069 0.000 0.930 462 E CB -0.610 29.063 29.700 -0.045 0.000 0.936 462 E HN 0.754 nan 8.360 nan 0.000 0.466 463 G N 3.309 112.077 108.800 -0.052 0.000 2.179 463 G HA2 -0.327 3.678 3.960 0.075 0.000 0.260 463 G HA3 -0.327 3.678 3.960 0.075 0.000 0.260 463 G C 0.302 175.180 174.900 -0.036 0.000 0.977 463 G CA 0.065 45.145 45.100 -0.032 0.000 0.641 463 G HN 0.748 nan 8.290 nan 0.000 0.533 464 C N 4.008 123.271 119.300 -0.062 0.000 2.566 464 C HA 0.602 5.107 4.460 0.075 0.000 0.393 464 C C -0.896 174.082 174.990 -0.019 0.000 1.309 464 C CA -1.693 57.297 59.018 -0.046 0.000 1.801 464 C CB 0.057 27.762 27.740 -0.058 0.000 2.493 464 C HN 0.457 nan 8.230 nan 0.000 0.575 465 P HA 0.080 nan 4.420 nan 0.000 0.269 465 P C 0.411 177.725 177.300 0.025 0.000 1.209 465 P CA 0.515 63.619 63.100 0.006 0.000 0.776 465 P CB 0.588 32.292 31.700 0.007 0.000 0.876 466 E N 3.107 123.319 120.200 0.019 0.000 2.097 466 E HA -0.241 4.154 4.350 0.075 0.000 0.196 466 E C 1.531 178.160 176.600 0.049 0.000 1.000 466 E CA 1.923 58.353 56.400 0.049 0.000 0.804 466 E CB -0.320 29.396 29.700 0.027 0.000 0.740 466 E HN 0.369 nan 8.360 nan 0.000 0.454 467 K N -0.472 119.924 120.400 -0.008 0.000 2.097 467 K HA -0.086 4.279 4.320 0.075 0.000 0.206 467 K C 2.107 178.652 176.600 -0.092 0.000 1.049 467 K CA 1.254 57.505 56.287 -0.060 0.000 0.933 467 K CB -0.032 32.410 32.500 -0.096 0.000 0.717 467 K HN 0.047 nan 8.250 nan 0.000 0.442 468 V N 0.380 120.261 119.914 -0.055 0.000 2.358 468 V HA -0.243 3.922 4.120 0.075 0.000 0.246 468 V C 1.955 178.067 176.094 0.030 0.000 1.047 468 V CA 1.509 63.794 62.300 -0.025 0.000 1.035 468 V CB -0.491 31.379 31.823 0.079 0.000 0.658 468 V HN 0.274 nan 8.190 nan 0.000 0.452 469 Y N 1.298 121.559 120.300 -0.066 0.000 2.224 469 Y HA -0.194 4.401 4.550 0.075 0.000 0.289 469 Y C 2.465 178.298 175.900 -0.111 0.000 1.146 469 Y CA 1.767 59.823 58.100 -0.074 0.000 1.182 469 Y CB -0.197 38.244 38.460 -0.031 0.000 0.983 469 Y HN 0.388 nan 8.280 nan 0.000 0.524 470 E N -0.402 119.735 120.200 -0.105 0.000 2.110 470 E HA -0.232 4.163 4.350 0.075 0.000 0.193 470 E C 2.077 178.529 176.600 -0.245 0.000 0.988 470 E CA 1.290 57.579 56.400 -0.185 0.000 0.804 470 E CB -0.322 29.323 29.700 -0.093 0.000 0.745 470 E HN 0.393 nan 8.360 nan 0.000 0.458 471 L N 0.418 121.519 121.223 -0.202 0.000 2.056 471 L HA -0.170 4.215 4.340 0.075 0.000 0.207 471 L C 2.311 178.992 176.870 -0.316 0.000 1.078 471 L CA 1.387 56.121 54.840 -0.176 0.000 0.749 471 L CB -0.154 41.871 42.059 -0.058 0.000 0.901 471 L HN 0.180 nan 8.230 nan 0.000 0.433 472 M N -1.347 117.976 119.600 -0.463 0.000 2.082 472 M HA -0.259 4.266 4.480 0.075 0.000 0.258 472 M C 2.231 177.776 176.300 -1.259 0.000 1.069 472 M CA 1.603 56.314 55.300 -0.983 0.000 1.102 472 M CB -0.437 31.553 32.600 -1.017 0.000 1.336 472 M HN 0.149 nan 8.290 nan 0.000 0.404 473 R N -0.102 119.892 120.500 -0.845 0.000 2.148 473 R HA 0.016 4.401 4.340 0.075 0.000 0.227 473 R C 2.113 178.228 176.300 -0.309 0.000 1.103 473 R CA 1.374 57.178 56.100 -0.492 0.000 0.983 473 R CB -0.909 29.140 30.300 -0.418 0.000 0.874 473 R HN 0.427 nan 8.270 nan 0.000 0.451 474 A N 0.297 122.929 122.820 -0.314 0.000 1.930 474 A HA -0.097 4.268 4.320 0.075 0.000 0.215 474 A C 2.439 179.910 177.584 -0.188 0.000 1.176 474 A CA 0.985 52.912 52.037 -0.184 0.000 0.632 474 A CB -0.648 18.265 19.000 -0.146 0.000 0.819 474 A HN 0.355 nan 8.150 nan 0.000 0.445 475 C N -2.007 117.097 119.300 -0.326 0.000 2.410 475 C HA -0.119 4.386 4.460 0.075 0.000 0.281 475 C C 1.464 176.285 174.990 -0.281 0.000 1.318 475 C CA 0.006 58.839 59.018 -0.310 0.000 1.776 475 C CB -1.488 26.002 27.740 -0.417 0.000 1.942 475 C HN 0.801 nan 8.230 nan 0.000 0.508 476 W N 0.759 121.797 121.300 -0.437 0.000 3.305 476 W HA 0.290 4.994 4.660 0.074 0.000 0.392 476 W C 0.509 176.970 176.519 -0.095 0.000 1.121 476 W CA -0.619 56.271 57.345 -0.758 0.000 1.909 476 W CB -1.124 27.776 29.460 -0.933 0.000 1.065 476 W HN 0.391 nan 8.180 nan 0.000 0.714 477 Q N 0.315 120.240 119.800 0.209 0.000 2.315 477 Q HA -0.135 4.250 4.340 0.075 0.000 0.289 477 Q C 1.477 177.747 176.000 0.450 0.000 1.044 477 Q CA 0.296 56.265 55.803 0.278 0.000 0.920 477 Q CB 0.979 29.816 28.738 0.164 0.000 1.214 477 Q HN 0.354 nan 8.270 nan 0.000 0.392 478 W N 4.048 125.503 121.300 0.259 0.000 2.335 478 W HA -0.176 4.530 4.660 0.076 0.000 0.311 478 W C 0.436 177.038 176.519 0.138 0.000 1.213 478 W CA 1.053 58.518 57.345 0.200 0.000 1.274 478 W CB 0.211 29.732 29.460 0.102 0.000 1.148 478 W HN 0.565 nan 8.180 nan 0.000 0.498 479 N N 1.581 120.460 118.700 0.300 0.000 2.411 479 N HA 0.031 4.816 4.740 0.075 0.000 0.259 479 N C -1.506 174.062 175.510 0.097 0.000 1.103 479 N CA -1.518 51.633 53.050 0.167 0.000 0.954 479 N CB 1.173 39.772 38.487 0.188 0.000 1.085 479 N HN -0.101 nan 8.380 nan 0.000 0.485 480 P HA -0.202 nan 4.420 nan 0.000 0.216 480 P C 1.092 178.420 177.300 0.046 0.000 1.154 480 P CA 1.524 64.650 63.100 0.043 0.000 0.865 480 P CB -0.007 31.700 31.700 0.012 0.000 0.789 481 S N -1.148 114.579 115.700 0.045 0.000 2.447 481 S HA -0.125 4.391 4.470 0.075 0.000 0.233 481 S C 1.499 176.120 174.600 0.034 0.000 1.006 481 S CA 1.120 59.341 58.200 0.035 0.000 0.957 481 S CB -0.993 62.228 63.200 0.036 0.000 0.773 481 S HN 0.063 nan 8.310 nan 0.000 0.507 482 D N 1.484 121.916 120.400 0.053 0.000 2.355 482 D HA 0.121 4.806 4.640 0.075 0.000 0.218 482 D C 0.546 176.864 176.300 0.029 0.000 1.004 482 D CA 0.263 54.292 54.000 0.048 0.000 0.880 482 D CB 0.036 40.883 40.800 0.077 0.000 0.911 482 D HN 0.532 nan 8.370 nan 0.000 0.528 483 R N 1.608 122.122 120.500 0.024 0.000 2.490 483 R HA 0.282 4.667 4.340 0.075 0.000 0.278 483 R C -2.154 174.108 176.300 -0.064 0.000 1.069 483 R CA -1.406 54.685 56.100 -0.015 0.000 1.080 483 R CB 0.327 30.630 30.300 0.004 0.000 1.030 483 R HN -0.008 nan 8.270 nan 0.000 0.491 484 P HA -0.029 nan 4.420 nan 0.000 0.272 484 P C -0.468 176.721 177.300 -0.185 0.000 1.240 484 P CA -0.289 62.743 63.100 -0.113 0.000 0.791 484 P CB 0.697 32.334 31.700 -0.105 0.000 0.978 485 S N -0.013 115.601 115.700 -0.143 0.000 2.632 485 S HA 0.252 4.767 4.470 0.075 0.000 0.267 485 S C 1.065 175.540 174.600 -0.207 0.000 1.276 485 S CA -0.413 57.688 58.200 -0.166 0.000 0.998 485 S CB -0.034 63.137 63.200 -0.048 0.000 0.953 485 S HN 0.305 nan 8.310 nan 0.000 0.547 486 F N 0.715 120.624 119.950 -0.067 0.000 2.216 486 F HA -0.015 4.558 4.527 0.077 0.000 0.300 486 F C 2.776 178.552 175.800 -0.039 0.000 1.085 486 F CA 1.088 59.018 58.000 -0.117 0.000 1.326 486 F CB -0.621 38.285 39.000 -0.156 0.000 1.027 486 F HN 0.786 nan 8.300 nan 0.000 0.497 487 A N 0.388 123.299 122.820 0.153 0.000 1.883 487 A HA -0.250 4.116 4.320 0.075 0.000 0.217 487 A C 2.045 179.705 177.584 0.127 0.000 1.186 487 A CA 2.077 54.195 52.037 0.134 0.000 0.624 487 A CB -0.796 18.254 19.000 0.083 0.000 0.822 487 A HN 0.436 nan 8.150 nan 0.000 0.444 488 E N -0.378 119.860 120.200 0.063 0.000 2.051 488 E HA -0.156 4.239 4.350 0.075 0.000 0.192 488 E C 1.916 178.551 176.600 0.059 0.000 0.991 488 E CA 1.320 57.743 56.400 0.038 0.000 0.799 488 E CB -0.344 29.353 29.700 -0.005 0.000 0.748 488 E HN 0.700 nan 8.360 nan 0.000 0.449 489 I N 0.684 121.295 120.570 0.069 0.000 2.208 489 I HA -0.297 3.918 4.170 0.075 0.000 0.245 489 I C 2.600 178.889 176.117 0.285 0.000 1.097 489 I CA 1.486 62.879 61.300 0.155 0.000 1.363 489 I CB -0.319 37.728 38.000 0.079 0.000 1.051 489 I HN 0.166 nan 8.210 nan 0.000 0.413 490 H N 0.893 120.053 119.070 0.151 0.000 2.321 490 H HA -0.227 4.374 4.556 0.076 0.000 0.300 490 H C 2.236 177.668 175.328 0.173 0.000 1.087 490 H CA 2.052 58.202 56.048 0.170 0.000 1.319 490 H CB -0.144 29.679 29.762 0.102 0.000 1.379 490 H HN 0.287 nan 8.280 nan 0.000 0.501 491 Q N 0.350 120.158 119.800 0.012 0.000 2.096 491 Q HA -0.171 4.215 4.340 0.075 0.000 0.204 491 Q C 2.358 178.321 176.000 -0.061 0.000 0.982 491 Q CA 1.600 57.362 55.803 -0.068 0.000 0.850 491 Q CB -0.382 28.363 28.738 0.012 0.000 0.901 491 Q HN 0.590 nan 8.270 nan 0.000 0.422 492 A N 0.217 123.018 122.820 -0.032 0.000 1.883 492 A HA -0.178 4.187 4.320 0.075 0.000 0.217 492 A C 1.821 179.309 177.584 -0.161 0.000 1.186 492 A CA 1.483 53.453 52.037 -0.113 0.000 0.624 492 A CB -0.986 17.914 19.000 -0.167 0.000 0.822 492 A HN 0.452 nan 8.150 nan 0.000 0.444 493 F N -0.403 119.553 119.950 0.011 0.000 2.206 493 F HA -0.030 4.543 4.527 0.076 0.000 0.298 493 F C 2.346 178.185 175.800 0.066 0.000 1.090 493 F CA 1.574 59.610 58.000 0.060 0.000 1.323 493 F CB -0.279 38.788 39.000 0.112 0.000 1.028 493 F HN 0.334 nan 8.300 nan 0.000 0.492 494 E N 0.007 120.261 120.200 0.091 0.000 2.085 494 E HA -0.168 4.227 4.350 0.075 0.000 0.194 494 E C 2.041 178.716 176.600 0.125 0.000 0.994 494 E CA 2.095 58.551 56.400 0.094 0.000 0.801 494 E CB -0.495 29.104 29.700 -0.170 0.000 0.743 494 E HN 0.225 nan 8.360 nan 0.000 0.453 495 T N 0.386 114.958 114.554 0.029 0.000 2.708 495 T HA -0.140 4.255 4.350 0.075 0.000 0.266 495 T C 1.841 176.547 174.700 0.009 0.000 1.037 495 T CA 1.800 63.900 62.100 0.001 0.000 1.146 495 T CB -0.228 68.620 68.868 -0.034 0.000 0.865 495 T HN 0.214 nan 8.240 nan 0.000 0.435 496 M N 0.081 119.691 119.600 0.017 0.000 2.229 496 M HA 0.035 4.560 4.480 0.075 0.000 0.264 496 M C 2.099 178.472 176.300 0.122 0.000 1.063 496 M CA 1.471 56.787 55.300 0.027 0.000 1.114 496 M CB -0.486 32.095 32.600 -0.031 0.000 1.387 496 M HN 0.276 nan 8.290 nan 0.000 0.420 497 F N 1.245 121.235 119.950 0.067 0.000 2.146 497 F HA -0.231 4.342 4.527 0.076 0.000 0.298 497 F C 2.544 178.374 175.800 0.049 0.000 1.096 497 F CA 1.222 59.279 58.000 0.095 0.000 1.275 497 F CB -0.035 39.061 39.000 0.161 0.000 1.008 497 F HN 0.052 nan 8.300 nan 0.000 0.480 498 Q N 0.857 120.484 119.800 -0.288 0.000 2.084 498 Q HA -0.258 4.127 4.340 0.075 0.000 0.202 498 Q C 2.153 178.000 176.000 -0.255 0.000 0.978 498 Q CA 1.946 57.516 55.803 -0.388 0.000 0.844 498 Q CB -0.746 27.891 28.738 -0.168 0.000 0.898 498 Q HN 0.668 nan 8.270 nan 0.000 0.426 499 E N 0.076 120.194 120.200 -0.135 0.000 2.051 499 E HA -0.162 4.233 4.350 0.075 0.000 0.192 499 E C 2.071 178.616 176.600 -0.092 0.000 0.991 499 E CA 1.351 57.696 56.400 -0.092 0.000 0.799 499 E CB 0.025 29.694 29.700 -0.052 0.000 0.748 499 E HN 0.166 nan 8.360 nan 0.000 0.449 500 S N -0.374 115.279 115.700 -0.077 0.000 2.368 500 S HA -0.144 4.371 4.470 0.075 0.000 0.224 500 S C 2.102 176.649 174.600 -0.088 0.000 1.029 500 S CA 1.508 59.685 58.200 -0.038 0.000 0.988 500 S CB -0.361 62.870 63.200 0.051 0.000 0.838 500 S HN 0.322 nan 8.310 nan 0.000 0.462 501 S N 0.526 116.093 115.700 -0.222 0.000 2.382 501 S HA -0.001 4.515 4.470 0.075 0.000 0.228 501 S C 1.764 176.267 174.600 -0.162 0.000 1.027 501 S CA 1.222 59.272 58.200 -0.250 0.000 0.991 501 S CB -0.523 62.343 63.200 -0.556 0.000 0.823 501 S HN 0.587 nan 8.310 nan 0.000 0.469 502 I N 1.135 121.612 120.570 -0.156 0.000 2.163 502 I HA -0.196 4.020 4.170 0.075 0.000 0.243 502 I C 2.498 178.575 176.117 -0.066 0.000 1.085 502 I CA 1.412 62.652 61.300 -0.100 0.000 1.347 502 I CB -0.392 37.556 38.000 -0.088 0.000 1.044 502 I HN 0.295 nan 8.210 nan 0.000 0.408 503 S N 0.015 115.681 115.700 -0.057 0.000 2.368 503 S HA -0.243 4.272 4.470 0.075 0.000 0.225 503 S C 1.645 176.229 174.600 -0.027 0.000 1.030 503 S CA 1.682 59.861 58.200 -0.035 0.000 0.999 503 S CB -0.418 62.767 63.200 -0.026 0.000 0.844 503 S HN 0.488 nan 8.310 nan 0.000 0.459 504 D N 1.165 121.548 120.400 -0.029 0.000 2.123 504 D HA -0.135 4.550 4.640 0.075 0.000 0.196 504 D C 2.020 178.310 176.300 -0.017 0.000 0.992 504 D CA 1.112 55.103 54.000 -0.015 0.000 0.833 504 D CB -0.038 40.758 40.800 -0.008 0.000 0.954 504 D HN 0.188 nan 8.370 nan 0.000 0.455 505 E N -0.218 119.963 120.200 -0.031 0.000 2.150 505 E HA -0.082 4.313 4.350 0.075 0.000 0.193 505 E C 2.375 178.963 176.600 -0.020 0.000 0.985 505 E CA 0.320 56.704 56.400 -0.026 0.000 0.814 505 E CB -0.136 29.541 29.700 -0.039 0.000 0.752 505 E HN 0.259 nan 8.360 nan 0.000 0.466 506 V N 1.133 121.033 119.914 -0.022 0.000 2.427 506 V HA -0.207 3.958 4.120 0.075 0.000 0.248 506 V C 2.338 178.425 176.094 -0.011 0.000 1.051 506 V CA 1.679 63.969 62.300 -0.017 0.000 1.048 506 V CB -0.305 31.507 31.823 -0.019 0.000 0.666 506 V HN 0.134 nan 8.190 nan 0.000 0.456 507 E N 0.447 120.641 120.200 -0.010 0.000 2.072 507 E HA -0.174 4.221 4.350 0.075 0.000 0.191 507 E C 2.207 178.805 176.600 -0.002 0.000 0.985 507 E CA 1.319 57.716 56.400 -0.005 0.000 0.801 507 E CB -0.165 29.533 29.700 -0.003 0.000 0.750 507 E HN 0.507 nan 8.360 nan 0.000 0.452 508 K N -0.014 120.385 120.400 -0.002 0.000 2.057 508 K HA -0.186 4.179 4.320 0.075 0.000 0.207 508 K C 2.109 178.709 176.600 -0.000 0.000 1.049 508 K CA 1.425 57.713 56.287 0.001 0.000 0.931 508 K CB -0.092 32.410 32.500 0.003 0.000 0.714 508 K HN 0.018 nan 8.250 nan 0.000 0.440 509 E N 1.468 121.666 120.200 -0.004 0.000 2.106 509 E HA -0.136 4.259 4.350 0.075 0.000 0.192 509 E C 1.727 178.325 176.600 -0.003 0.000 0.984 509 E CA 1.124 57.522 56.400 -0.004 0.000 0.806 509 E CB -0.211 29.485 29.700 -0.007 0.000 0.750 509 E HN 0.219 nan 8.360 nan 0.000 0.458 510 L N -0.408 120.813 121.223 -0.004 0.000 2.017 510 L HA -0.057 4.328 4.340 0.075 0.000 0.208 510 L C 2.542 179.412 176.870 -0.001 0.000 1.073 510 L CA 1.302 56.140 54.840 -0.003 0.000 0.745 510 L CB -1.181 40.876 42.059 -0.004 0.000 0.894 510 L HN 0.321 nan 8.230 nan 0.000 0.432 511 G N 0.753 109.554 108.800 0.000 0.000 2.491 511 G HA2 -0.223 3.782 3.960 0.075 0.000 0.218 511 G HA3 -0.223 3.782 3.960 0.075 0.000 0.218 511 G C 0.786 175.687 174.900 0.002 0.000 1.180 511 G CA 0.226 45.327 45.100 0.002 0.000 0.774 511 G HN 0.340 nan 8.290 nan 0.000 0.562 512 K N 1.461 121.862 120.400 0.002 0.000 2.307 512 K HA 0.439 4.804 4.320 0.075 0.000 0.285 512 K C 0.079 176.680 176.600 0.001 0.000 1.073 512 K CA 0.286 56.574 56.287 0.002 0.000 0.996 512 K CB 0.167 32.668 32.500 0.002 0.000 0.994 512 K HN 0.331 nan 8.250 nan 0.000 0.452 513 R N 0.000 120.501 120.500 0.001 0.000 2.786 513 R HA 0.000 4.385 4.340 0.075 0.000 0.208 513 R CA 0.000 56.100 56.100 0.000 0.000 0.921 513 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 513 R HN 0.000 nan 8.270 nan 0.000 0.535