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 1fpu_1_B DATA FIRST_RESID 225 DATA SEQUENCE MDPSSPNYDK WEMERTDITM KHKLGGGQYG EVYEGVWKKY SLTVAVKTLK DATA SEQUENCE EDTMEVEEFL KEAAVMKEIK HPNLVQLLGV CTREPPFYII TEFMTYGNLL DATA SEQUENCE DYLRECNRQE VSAVVLLYMA TQISSAMEYL EKKNFIHRDL AARNCLVGEN DATA SEQUENCE HLVKVADFGL SRXXXXXTYT AHAGAKFPIK WTAPESLAYN KFSIKSDVWA DATA SEQUENCE FGVLLWEIAT YGMSPYPGID LSQVYELLEK DYRMERPEGC PEKVYELMRA DATA SEQUENCE CWQWNPSDRP SFAEIHQAFE TMFQE 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 225 M HA 0.000 nan 4.480 nan 0.000 0.227 225 M C 0.000 176.487 176.300 0.312 0.000 1.140 225 M CA 0.000 55.374 55.300 0.124 0.000 0.988 225 M CB 0.000 32.545 32.600 -0.091 0.000 1.302 226 D N 6.995 127.546 120.400 0.252 0.000 2.312 226 D HA 0.375 5.015 4.640 -0.000 0.000 0.252 226 D C -1.557 174.809 176.300 0.110 0.000 1.150 226 D CA -1.422 52.676 54.000 0.163 0.000 0.870 226 D CB 1.279 42.129 40.800 0.082 0.000 1.153 226 D HN 0.338 nan 8.370 nan 0.000 0.457 227 P HA -0.293 nan 4.420 nan 0.000 0.218 227 P C 1.098 178.162 177.300 -0.394 0.000 1.154 227 P CA 1.684 64.403 63.100 -0.635 0.000 0.872 227 P CB -0.059 31.401 31.700 -0.400 0.000 0.790 228 S N -1.156 114.445 115.700 -0.164 0.000 2.425 228 S HA 0.073 4.542 4.470 -0.000 0.000 0.225 228 S C 1.601 176.187 174.600 -0.024 0.000 1.024 228 S CA 0.515 58.661 58.200 -0.089 0.000 0.951 228 S CB -1.685 61.483 63.200 -0.054 0.000 0.796 228 S HN 0.412 nan 8.310 nan 0.000 0.498 229 S N 4.096 119.808 115.700 0.019 0.000 2.806 229 S HA 0.109 4.579 4.470 -0.000 0.000 0.334 229 S C -1.076 173.569 174.600 0.074 0.000 1.226 229 S CA -0.013 58.225 58.200 0.064 0.000 1.017 229 S CB -0.666 62.601 63.200 0.112 0.000 0.712 229 S HN 0.442 nan 8.310 nan 0.000 0.491 230 P HA 0.141 nan 4.420 nan 0.000 0.269 230 P C -0.780 176.555 177.300 0.059 0.000 1.601 230 P CA 0.028 63.157 63.100 0.049 0.000 0.831 230 P CB -0.448 31.272 31.700 0.032 0.000 1.688 231 N N -0.390 118.362 118.700 0.087 0.000 3.493 231 N HA -0.009 4.731 4.740 -0.000 0.000 0.143 231 N C -1.650 173.922 175.510 0.103 0.000 1.104 231 N CA -0.403 52.693 53.050 0.075 0.000 2.174 231 N CB -0.709 37.805 38.487 0.045 0.000 1.577 231 N HN 0.181 nan 8.380 nan 0.000 0.716 232 Y N 1.230 121.535 120.300 0.008 0.000 2.328 232 Y HA 0.462 5.012 4.550 -0.000 0.000 0.337 232 Y C -0.603 175.302 175.900 0.009 0.000 1.008 232 Y CA -0.319 57.785 58.100 0.006 0.000 1.129 232 Y CB 0.827 39.286 38.460 -0.002 0.000 1.185 232 Y HN 0.044 nan 8.280 nan 0.000 0.476 233 D N 5.926 125.968 120.400 -0.597 0.000 2.408 233 D HA 0.138 4.778 4.640 -0.000 0.000 0.243 233 D C 0.290 176.145 176.300 -0.743 0.000 1.075 233 D CA -0.501 53.250 54.000 -0.415 0.000 0.832 233 D CB 1.669 42.375 40.800 -0.157 0.000 1.162 233 D HN 0.855 nan 8.370 nan 0.000 0.515 234 K N 2.267 122.350 120.400 -0.528 0.000 2.211 234 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 234 K C 1.348 177.699 176.600 -0.415 0.000 1.050 234 K CA 0.806 56.813 56.287 -0.467 0.000 0.945 234 K CB -0.069 32.235 32.500 -0.326 0.000 0.732 234 K HN 0.394 nan 8.250 nan 0.000 0.451 235 W N 1.940 123.157 121.300 -0.139 0.000 2.436 235 W HA 0.051 4.711 4.660 -0.000 0.000 0.284 235 W C 0.539 176.987 176.519 -0.119 0.000 1.225 235 W CA -0.344 56.938 57.345 -0.105 0.000 1.271 235 W CB -0.094 29.306 29.460 -0.100 0.000 1.114 235 W HN 0.055 nan 8.180 nan 0.000 0.559 236 E N 1.951 122.171 120.200 0.033 0.000 2.585 236 E HA -0.006 4.344 4.350 -0.000 0.000 0.252 236 E C 0.140 176.732 176.600 -0.012 0.000 0.981 236 E CA 0.546 56.932 56.400 -0.023 0.000 0.943 236 E CB -0.068 29.572 29.700 -0.100 0.000 0.923 236 E HN 0.149 nan 8.360 nan 0.000 0.486 237 M N 1.510 121.125 119.600 0.026 0.000 2.775 237 M HA 0.538 5.018 4.480 -0.000 0.000 0.296 237 M C -0.507 175.831 176.300 0.064 0.000 1.248 237 M CA -1.002 54.337 55.300 0.066 0.000 0.800 237 M CB 1.532 34.186 32.600 0.089 0.000 1.765 237 M HN 0.269 nan 8.290 nan 0.000 0.472 238 E N 0.466 120.729 120.200 0.105 0.000 2.174 238 E HA 0.307 4.657 4.350 -0.000 0.000 0.282 238 E C 0.290 176.953 176.600 0.106 0.000 0.992 238 E CA -0.394 56.058 56.400 0.087 0.000 0.803 238 E CB 1.250 31.008 29.700 0.095 0.000 1.090 238 E HN 0.727 nan 8.360 nan 0.000 0.396 239 R N 1.840 122.376 120.500 0.059 0.000 2.103 239 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 239 R C 1.729 178.110 176.300 0.134 0.000 1.142 239 R CA 2.023 58.178 56.100 0.092 0.000 0.960 239 R CB -0.400 29.870 30.300 -0.050 0.000 0.858 239 R HN 0.515 nan 8.270 nan 0.000 0.439 240 T N 0.942 115.553 114.554 0.095 0.000 2.996 240 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 240 T C 0.646 175.423 174.700 0.129 0.000 1.126 240 T CA 1.461 63.617 62.100 0.094 0.000 1.103 240 T CB -0.228 68.680 68.868 0.067 0.000 0.870 240 T HN 0.250 nan 8.240 nan 0.000 0.528 241 D N 0.130 120.637 120.400 0.178 0.000 2.347 241 D HA 0.180 4.820 4.640 -0.000 0.000 0.215 241 D C 0.264 176.754 176.300 0.317 0.000 0.976 241 D CA 0.484 54.643 54.000 0.266 0.000 0.884 241 D CB 0.176 41.206 40.800 0.384 0.000 0.915 241 D HN 0.411 nan 8.370 nan 0.000 0.526 242 I N -0.080 120.622 120.570 0.220 0.000 2.509 242 I HA 0.217 4.387 4.170 -0.000 0.000 0.293 242 I C -0.268 175.914 176.117 0.108 0.000 1.020 242 I CA -0.604 60.798 61.300 0.170 0.000 1.088 242 I CB 2.365 40.423 38.000 0.097 0.000 1.267 242 I HN -0.357 nan 8.210 nan 0.000 0.430 243 T N 6.459 121.055 114.554 0.071 0.000 2.749 243 T HA 0.431 4.781 4.350 -0.000 0.000 0.287 243 T C 0.044 174.731 174.700 -0.021 0.000 0.970 243 T CA -0.564 61.551 62.100 0.026 0.000 0.980 243 T CB 0.635 69.514 68.868 0.018 0.000 0.924 243 T HN 0.246 nan 8.240 nan 0.000 0.456 244 M N 3.833 123.407 119.600 -0.044 0.000 2.216 244 M HA 0.406 4.886 4.480 -0.000 0.000 0.356 244 M C 0.559 176.806 176.300 -0.089 0.000 1.205 244 M CA -0.371 54.871 55.300 -0.096 0.000 1.122 244 M CB 1.066 33.569 32.600 -0.162 0.000 1.571 244 M HN 0.480 nan 8.290 nan 0.000 0.464 245 K N 1.395 121.760 120.400 -0.058 0.000 2.989 245 K HA 0.481 4.801 4.320 -0.000 0.000 0.260 245 K C -0.109 176.492 176.600 0.003 0.000 0.982 245 K CA -0.413 55.787 56.287 -0.146 0.000 1.553 245 K CB 0.206 32.637 32.500 -0.114 0.000 3.152 245 K HN 0.540 nan 8.250 nan 0.000 0.970 246 H N 1.198 120.384 119.070 0.193 0.000 2.771 246 H HA 0.332 4.888 4.556 -0.000 0.000 0.367 246 H C -0.188 175.169 175.328 0.049 0.000 1.172 246 H CA -0.723 55.457 56.048 0.220 0.000 1.186 246 H CB 0.921 30.737 29.762 0.089 0.000 1.790 246 H HN 0.184 nan 8.280 nan 0.000 0.556 247 K N 0.752 121.048 120.400 -0.172 0.000 2.505 247 K HA -0.001 4.319 4.320 -0.000 0.000 0.272 247 K C -0.020 176.531 176.600 -0.082 0.000 0.963 247 K CA 0.258 56.301 56.287 -0.408 0.000 0.932 247 K CB 0.298 32.534 32.500 -0.440 0.000 0.924 247 K HN 0.289 nan 8.250 nan 0.000 0.520 248 L N 1.902 123.105 121.223 -0.033 0.000 2.261 248 L HA 0.120 4.460 4.340 -0.000 0.000 0.289 248 L C 1.531 178.455 176.870 0.090 0.000 1.059 248 L CA -0.224 54.674 54.840 0.096 0.000 0.816 248 L CB 1.065 43.209 42.059 0.142 0.000 1.191 248 L HN 0.916 nan 8.230 nan 0.000 0.431 249 G N 2.546 111.381 108.800 0.058 0.000 2.509 249 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.218 249 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.218 249 G C 0.908 175.793 174.900 -0.026 0.000 1.124 249 G CA 0.231 45.335 45.100 0.007 0.000 0.776 249 G HN 0.722 nan 8.290 nan 0.000 0.547 250 G N -0.294 108.521 108.800 0.026 0.000 2.327 250 G HA2 0.448 4.408 3.960 -0.000 0.000 0.278 250 G HA3 0.448 4.408 3.960 -0.000 0.000 0.278 250 G C 1.324 176.040 174.900 -0.305 0.000 1.145 250 G CA 0.250 45.335 45.100 -0.024 0.000 1.097 250 G HN 1.160 nan 8.290 nan 0.000 0.430 251 G N 1.704 110.372 108.800 -0.220 0.000 2.343 251 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.264 251 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.264 251 G C 0.568 175.223 174.900 -0.408 0.000 0.989 251 G CA 0.623 45.553 45.100 -0.282 0.000 0.627 251 G HN 1.353 nan 8.290 nan 0.000 0.549 252 Q N -2.079 117.410 119.800 -0.518 0.000 3.006 252 Q HA -0.222 4.118 4.340 -0.000 0.000 0.074 252 Q C -0.050 175.681 176.000 -0.449 0.000 1.588 252 Q CA 1.229 56.793 55.803 -0.399 0.000 0.373 252 Q CB -0.752 27.877 28.738 -0.182 0.000 0.606 252 Q HN 0.762 nan 8.270 nan 0.000 0.321 253 Y N 1.361 121.583 120.300 -0.130 0.000 2.470 253 Y HA 0.258 4.808 4.550 -0.000 0.000 0.302 253 Y C 1.710 177.567 175.900 -0.072 0.000 1.194 253 Y CA 0.623 58.655 58.100 -0.114 0.000 1.271 253 Y CB 0.293 38.614 38.460 -0.232 0.000 1.092 253 Y HN 0.981 nan 8.280 nan 0.000 0.513 254 G N 0.640 109.443 108.800 0.005 0.000 2.650 254 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 254 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 254 G C 0.423 175.302 174.900 -0.036 0.000 1.263 254 G CA -0.014 45.081 45.100 -0.008 0.000 0.960 254 G HN 0.247 nan 8.290 nan 0.000 0.548 255 E N 1.185 121.402 120.200 0.028 0.000 2.320 255 E HA 0.400 4.750 4.350 -0.000 0.000 0.234 255 E C -0.010 176.671 176.600 0.136 0.000 1.290 255 E CA 0.134 56.581 56.400 0.078 0.000 1.545 255 E CB 0.603 30.396 29.700 0.155 0.000 1.379 255 E HN 0.372 nan 8.360 nan 0.000 0.437 256 V N 1.653 121.562 119.914 -0.008 0.000 2.398 256 V HA 0.289 4.409 4.120 -0.000 0.000 0.286 256 V C -0.551 175.506 176.094 -0.061 0.000 1.026 256 V CA -0.693 61.637 62.300 0.050 0.000 0.868 256 V CB 0.468 32.284 31.823 -0.012 0.000 0.982 256 V HN 0.124 nan 8.190 nan 0.000 0.443 257 Y N 1.484 121.770 120.300 -0.024 0.000 2.549 257 Y HA 0.508 5.058 4.550 -0.000 0.000 0.339 257 Y C 0.399 176.281 175.900 -0.030 0.000 1.053 257 Y CA -1.352 56.739 58.100 -0.015 0.000 1.105 257 Y CB 1.231 39.668 38.460 -0.038 0.000 1.258 257 Y HN 0.673 nan 8.280 nan 0.000 0.478 258 E N 0.667 120.951 120.200 0.139 0.000 2.283 258 E HA 0.585 4.935 4.350 -0.000 0.000 0.278 258 E C -0.459 176.130 176.600 -0.017 0.000 1.027 258 E CA -0.313 56.102 56.400 0.025 0.000 0.843 258 E CB 0.777 30.446 29.700 -0.052 0.000 1.062 258 E HN 0.861 nan 8.360 nan 0.000 0.401 259 G N 1.544 110.304 108.800 -0.067 0.000 2.725 259 G HA2 0.537 4.497 3.960 -0.000 0.000 0.288 259 G HA3 0.537 4.497 3.960 -0.000 0.000 0.288 259 G C -1.422 173.447 174.900 -0.051 0.000 1.399 259 G CA -0.620 44.442 45.100 -0.063 0.000 0.859 259 G HN 0.449 nan 8.290 nan 0.000 0.479 260 V N -0.343 119.573 119.914 0.003 0.000 2.588 260 V HA 0.447 4.567 4.120 -0.000 0.000 0.304 260 V C -1.261 174.951 176.094 0.197 0.000 1.042 260 V CA -0.728 61.612 62.300 0.067 0.000 0.877 260 V CB 2.215 34.059 31.823 0.035 0.000 0.996 260 V HN 0.712 nan 8.190 nan 0.000 0.425 261 W N 6.299 127.617 121.300 0.029 0.000 1.978 261 W HA 0.395 5.054 4.660 -0.000 0.000 0.373 261 W C 1.248 177.827 176.519 0.101 0.000 0.813 261 W CA -2.104 55.287 57.345 0.076 0.000 1.571 261 W CB 0.430 29.942 29.460 0.088 0.000 1.746 261 W HN 0.816 nan 8.180 nan 0.000 0.302 262 K N 2.254 122.789 120.400 0.225 0.000 2.148 262 K HA -0.332 3.988 4.320 -0.000 0.000 0.213 262 K C 1.547 178.127 176.600 -0.034 0.000 1.050 262 K CA 2.190 58.523 56.287 0.078 0.000 0.932 262 K CB -0.723 31.817 32.500 0.067 0.000 0.717 262 K HN 0.349 nan 8.250 nan 0.000 0.462 263 K N -0.508 119.813 120.400 -0.133 0.000 2.015 263 K HA -0.183 4.137 4.320 -0.000 0.000 0.216 263 K C 1.809 178.157 176.600 -0.420 0.000 1.052 263 K CA 2.191 58.280 56.287 -0.331 0.000 0.937 263 K CB -0.355 31.848 32.500 -0.495 0.000 0.719 263 K HN 0.340 nan 8.250 nan 0.000 0.446 264 Y N -0.015 120.044 120.300 -0.402 0.000 2.458 264 Y HA 0.178 4.728 4.550 -0.000 0.000 0.256 264 Y C 0.519 176.363 175.900 -0.093 0.000 1.159 264 Y CA -0.293 57.660 58.100 -0.245 0.000 1.261 264 Y CB 0.465 38.749 38.460 -0.292 0.000 1.119 264 Y HN -0.060 nan 8.280 nan 0.000 0.524 265 S N 0.645 116.385 115.700 0.066 0.000 3.587 265 S HA -0.206 4.264 4.470 -0.000 0.000 0.337 265 S C -0.019 174.641 174.600 0.099 0.000 1.119 265 S CA 0.249 58.487 58.200 0.064 0.000 0.976 265 S CB -1.752 61.459 63.200 0.018 0.000 0.922 265 S HN 0.360 nan 8.310 nan 0.000 0.503 266 L N 1.367 122.698 121.223 0.180 0.000 2.307 266 L HA 0.343 4.683 4.340 -0.000 0.000 0.282 266 L C 0.750 177.698 176.870 0.130 0.000 1.051 266 L CA -0.292 54.655 54.840 0.178 0.000 0.804 266 L CB 1.345 43.569 42.059 0.276 0.000 1.197 266 L HN 0.104 nan 8.230 nan 0.000 0.431 267 T N 3.210 117.782 114.554 0.030 0.000 2.869 267 T HA 0.449 4.799 4.350 -0.000 0.000 0.295 267 T C -0.151 174.550 174.700 0.002 0.000 0.987 267 T CA -0.416 61.617 62.100 -0.111 0.000 1.109 267 T CB 1.253 69.877 68.868 -0.407 0.000 0.932 267 T HN 0.426 nan 8.240 nan 0.000 0.518 268 V N -0.359 119.552 119.914 -0.004 0.000 3.160 268 V HA 1.009 5.129 4.120 -0.000 0.000 0.310 268 V C -0.652 175.501 176.094 0.098 0.000 1.181 268 V CA -1.663 60.685 62.300 0.080 0.000 1.047 268 V CB 1.664 33.481 31.823 -0.009 0.000 1.068 268 V HN 0.981 nan 8.190 nan 0.000 0.441 269 A N 1.206 124.087 122.820 0.103 0.000 2.304 269 A HA 0.848 5.168 4.320 -0.000 0.000 0.323 269 A C -0.664 176.908 177.584 -0.019 0.000 1.195 269 A CA -0.622 51.456 52.037 0.068 0.000 0.826 269 A CB 1.264 20.279 19.000 0.025 0.000 1.184 269 A HN 1.463 nan 8.150 nan 0.000 0.496 270 V N 3.198 123.096 119.914 -0.028 0.000 2.380 270 V HA 0.292 4.411 4.120 -0.000 0.000 0.286 270 V C 0.014 176.111 176.094 0.005 0.000 1.015 270 V CA -0.676 61.569 62.300 -0.091 0.000 0.834 270 V CB 1.257 32.897 31.823 -0.305 0.000 1.009 270 V HN 0.945 nan 8.190 nan 0.000 0.428 271 K N 3.587 124.033 120.400 0.078 0.000 2.312 271 K HA 0.507 4.827 4.320 -0.000 0.000 0.287 271 K C 0.032 176.830 176.600 0.331 0.000 1.062 271 K CA 0.079 56.489 56.287 0.206 0.000 0.934 271 K CB 0.709 33.346 32.500 0.228 0.000 1.027 271 K HN 0.740 nan 8.250 nan 0.000 0.478 272 T N 3.875 118.592 114.554 0.271 0.000 2.937 272 T HA 0.610 4.960 4.350 -0.000 0.000 0.283 272 T C -1.035 173.658 174.700 -0.011 0.000 1.012 272 T CA -0.854 61.381 62.100 0.225 0.000 0.997 272 T CB 1.014 69.996 68.868 0.191 0.000 1.136 272 T HN 0.618 nan 8.240 nan 0.000 0.551 273 L N -0.436 120.669 121.223 -0.196 0.000 2.751 273 L HA 0.618 4.958 4.340 -0.000 0.000 0.261 273 L C -0.183 176.480 176.870 -0.345 0.000 0.927 273 L CA -0.107 54.498 54.840 -0.391 0.000 0.968 273 L CB 0.529 42.009 42.059 -0.965 0.000 1.432 273 L HN 0.750 nan 8.230 nan 0.000 0.439 274 K N 2.172 122.422 120.400 -0.250 0.000 2.631 274 K HA 0.628 4.948 4.320 -0.000 0.000 0.200 274 K C 0.908 177.373 176.600 -0.225 0.000 1.481 274 K CA 0.887 57.016 56.287 -0.264 0.000 1.087 274 K CB 0.308 32.712 32.500 -0.160 0.000 1.502 274 K HN 0.726 nan 8.250 nan 0.000 0.560 275 E N 0.382 120.489 120.200 -0.156 0.000 2.514 275 E HA 0.261 4.611 4.350 -0.000 0.000 0.215 275 E C 0.993 177.530 176.600 -0.104 0.000 0.946 275 E CA 0.726 57.055 56.400 -0.119 0.000 1.038 275 E CB -0.179 29.474 29.700 -0.078 0.000 1.069 275 E HN 0.726 nan 8.360 nan 0.000 0.503 276 D N 0.850 121.183 120.400 -0.112 0.000 2.767 276 D HA 0.436 5.076 4.640 -0.000 0.000 0.231 276 D C 1.488 177.736 176.300 -0.086 0.000 1.105 276 D CA 0.596 54.546 54.000 -0.083 0.000 1.024 276 D CB -1.317 39.440 40.800 -0.071 0.000 1.123 276 D HN 0.508 nan 8.370 nan 0.000 0.470 277 T N -1.015 113.488 114.554 -0.084 0.000 2.760 277 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 277 T C 2.482 177.164 174.700 -0.030 0.000 1.047 277 T CA 3.534 65.592 62.100 -0.070 0.000 1.139 277 T CB -0.634 68.197 68.868 -0.061 0.000 0.855 277 T HN 0.878 nan 8.240 nan 0.000 0.471 278 M N 0.832 120.418 119.600 -0.022 0.000 2.267 278 M HA 0.272 4.752 4.480 -0.000 0.000 0.263 278 M C 2.325 178.636 176.300 0.018 0.000 1.063 278 M CA 2.675 57.973 55.300 -0.004 0.000 1.090 278 M CB -2.073 30.521 32.600 -0.010 0.000 1.392 278 M HN 0.832 nan 8.290 nan 0.000 0.422 279 E N -0.343 119.873 120.200 0.026 0.000 2.033 279 E HA 0.100 4.450 4.350 -0.000 0.000 0.189 279 E C 2.173 178.862 176.600 0.148 0.000 0.979 279 E CA 1.460 57.910 56.400 0.083 0.000 0.802 279 E CB -1.336 28.421 29.700 0.095 0.000 0.763 279 E HN 0.801 nan 8.360 nan 0.000 0.449 280 V N 1.615 121.615 119.914 0.143 0.000 2.352 280 V HA -0.462 3.658 4.120 -0.000 0.000 0.247 280 V C 2.602 178.841 176.094 0.242 0.000 1.073 280 V CA 2.913 65.362 62.300 0.249 0.000 1.104 280 V CB -0.672 31.253 31.823 0.170 0.000 0.847 280 V HN 0.711 nan 8.190 nan 0.000 0.472 281 E N -0.561 119.723 120.200 0.140 0.000 2.051 281 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 281 E C 2.192 178.841 176.600 0.082 0.000 0.991 281 E CA 1.999 58.455 56.400 0.093 0.000 0.799 281 E CB -0.161 29.571 29.700 0.054 0.000 0.748 281 E HN 0.722 nan 8.360 nan 0.000 0.449 282 E N -0.434 119.820 120.200 0.090 0.000 2.107 282 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 282 E C 1.864 178.521 176.600 0.095 0.000 0.982 282 E CA 0.561 56.999 56.400 0.064 0.000 0.809 282 E CB -0.543 29.189 29.700 0.053 0.000 0.756 282 E HN 0.239 nan 8.360 nan 0.000 0.459 283 F N -0.239 119.730 119.950 0.031 0.000 2.293 283 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 283 F C 1.563 177.370 175.800 0.011 0.000 1.086 283 F CA 0.797 58.825 58.000 0.047 0.000 1.375 283 F CB 0.079 39.156 39.000 0.127 0.000 1.045 283 F HN 0.087 nan 8.300 nan 0.000 0.516 284 L N 0.826 122.095 121.223 0.077 0.000 2.209 284 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 284 L C 2.642 179.446 176.870 -0.110 0.000 1.094 284 L CA 1.895 56.702 54.840 -0.055 0.000 0.790 284 L CB -1.276 40.792 42.059 0.015 0.000 0.932 284 L HN 0.102 nan 8.230 nan 0.000 0.447 285 K N -0.518 119.837 120.400 -0.074 0.000 2.288 285 K HA -0.121 4.199 4.320 -0.000 0.000 0.201 285 K C 1.985 178.508 176.600 -0.129 0.000 1.048 285 K CA 1.418 57.653 56.287 -0.088 0.000 0.956 285 K CB -0.590 31.871 32.500 -0.064 0.000 0.746 285 K HN 0.517 nan 8.250 nan 0.000 0.461 286 E N -0.220 119.877 120.200 -0.171 0.000 2.028 286 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 286 E C 2.405 178.856 176.600 -0.248 0.000 0.984 286 E CA 0.879 57.154 56.400 -0.209 0.000 0.800 286 E CB -0.164 29.381 29.700 -0.260 0.000 0.758 286 E HN 0.500 nan 8.360 nan 0.000 0.448 287 A N 1.471 124.094 122.820 -0.327 0.000 1.892 287 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 287 A C 2.405 179.834 177.584 -0.259 0.000 1.188 287 A CA 2.279 54.118 52.037 -0.329 0.000 0.631 287 A CB -0.932 17.861 19.000 -0.345 0.000 0.822 287 A HN 0.420 nan 8.150 nan 0.000 0.447 288 A N -0.805 121.903 122.820 -0.187 0.000 1.933 288 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 288 A C 2.240 179.769 177.584 -0.091 0.000 1.175 288 A CA 1.839 53.800 52.037 -0.126 0.000 0.628 288 A CB -0.888 18.061 19.000 -0.086 0.000 0.814 288 A HN 0.431 nan 8.150 nan 0.000 0.444 289 V N -0.119 119.747 119.914 -0.080 0.000 2.307 289 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 289 V C 2.586 178.683 176.094 0.006 0.000 1.045 289 V CA 2.193 64.510 62.300 0.029 0.000 1.024 289 V CB -0.708 31.121 31.823 0.011 0.000 0.651 289 V HN 0.584 nan 8.190 nan 0.000 0.449 290 M N -0.717 118.803 119.600 -0.133 0.000 2.358 290 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 290 M C 2.082 178.191 176.300 -0.318 0.000 1.064 290 M CA 1.562 56.734 55.300 -0.214 0.000 1.093 290 M CB -0.410 32.024 32.600 -0.277 0.000 1.401 290 M HN 0.257 nan 8.290 nan 0.000 0.440 291 K N -0.038 120.157 120.400 -0.342 0.000 2.228 291 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 291 K C 1.464 178.004 176.600 -0.101 0.000 1.051 291 K CA 0.655 56.698 56.287 -0.407 0.000 0.960 291 K CB 0.142 32.439 32.500 -0.339 0.000 0.743 291 K HN 0.230 nan 8.250 nan 0.000 0.458 292 E N 0.824 121.004 120.200 -0.034 0.000 2.489 292 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 292 E C 0.612 177.177 176.600 -0.057 0.000 1.057 292 E CA 0.360 56.778 56.400 0.031 0.000 0.866 292 E CB 0.003 29.806 29.700 0.173 0.000 0.916 292 E HN 0.444 nan 8.360 nan 0.000 0.500 293 I N -2.196 118.330 120.570 -0.074 0.000 2.545 293 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 293 I C -0.538 175.571 176.117 -0.013 0.000 1.040 293 I CA -1.050 60.237 61.300 -0.021 0.000 1.068 293 I CB 2.221 40.182 38.000 -0.066 0.000 1.251 293 I HN -0.328 nan 8.210 nan 0.000 0.424 294 K N 4.347 124.742 120.400 -0.008 0.000 2.553 294 K HA 0.549 4.869 4.320 -0.000 0.000 0.250 294 K C -1.965 174.409 176.600 -0.378 0.000 0.953 294 K CA -0.657 55.555 56.287 -0.125 0.000 0.800 294 K CB 1.910 34.396 32.500 -0.024 0.000 1.243 294 K HN 0.985 nan 8.250 nan 0.000 0.435 295 H N 3.223 122.018 119.070 -0.457 0.000 3.121 295 H HA 0.205 4.761 4.556 -0.000 0.000 0.337 295 H C -2.265 172.884 175.328 -0.298 0.000 1.198 295 H CA -1.001 54.728 56.048 -0.531 0.000 1.274 295 H CB 1.973 31.211 29.762 -0.873 0.000 1.954 295 H HN 0.369 nan 8.280 nan 0.000 0.531 296 P HA -0.086 nan 4.420 nan 0.000 0.225 296 P C -0.043 177.207 177.300 -0.083 0.000 1.148 296 P CA 0.959 63.907 63.100 -0.253 0.000 0.779 296 P CB 0.431 31.951 31.700 -0.299 0.000 0.780 297 N N -0.320 118.471 118.700 0.151 0.000 2.273 297 N HA 0.210 4.950 4.740 -0.000 0.000 0.231 297 N C 0.002 175.508 175.510 -0.008 0.000 1.134 297 N CA 0.059 53.160 53.050 0.085 0.000 0.856 297 N CB 0.820 39.356 38.487 0.081 0.000 1.068 297 N HN 0.259 nan 8.380 nan 0.000 0.510 298 L N 0.679 121.886 121.223 -0.026 0.000 2.362 298 L HA 0.373 4.713 4.340 -0.000 0.000 0.275 298 L C 0.216 177.042 176.870 -0.073 0.000 0.998 298 L CA -0.901 53.892 54.840 -0.078 0.000 0.820 298 L CB 2.899 44.892 42.059 -0.109 0.000 1.270 298 L HN -0.225 nan 8.230 nan 0.000 0.415 299 V N 3.840 123.710 119.914 -0.073 0.000 2.625 299 V HA -0.129 3.991 4.120 -0.000 0.000 0.305 299 V C 0.442 176.490 176.094 -0.077 0.000 1.055 299 V CA 0.422 62.683 62.300 -0.065 0.000 1.209 299 V CB 1.053 32.845 31.823 -0.052 0.000 0.877 299 V HN 0.885 nan 8.190 nan 0.000 0.489 300 Q N 5.476 125.238 119.800 -0.063 0.000 2.296 300 Q HA 0.272 4.612 4.340 -0.000 0.000 0.263 300 Q C -0.495 175.459 176.000 -0.077 0.000 1.026 300 Q CA -0.742 55.026 55.803 -0.060 0.000 0.912 300 Q CB 1.127 29.850 28.738 -0.024 0.000 1.198 300 Q HN 0.777 nan 8.270 nan 0.000 0.407 301 L N 4.921 126.061 121.223 -0.137 0.000 2.410 301 L HA 0.064 4.404 4.340 -0.000 0.000 0.273 301 L C -0.192 176.629 176.870 -0.082 0.000 1.152 301 L CA 0.684 55.395 54.840 -0.215 0.000 0.855 301 L CB 0.580 42.351 42.059 -0.481 0.000 1.129 301 L HN 0.911 nan 8.230 nan 0.000 0.463 302 L N 4.232 125.412 121.223 -0.071 0.000 2.467 302 L HA 0.526 4.866 4.340 -0.000 0.000 0.213 302 L C 0.945 177.852 176.870 0.063 0.000 1.053 302 L CA 0.397 55.227 54.840 -0.016 0.000 0.847 302 L CB -0.005 41.910 42.059 -0.240 0.000 1.075 302 L HN 0.829 nan 8.230 nan 0.000 0.479 303 G N -0.375 108.414 108.800 -0.018 0.000 2.451 303 G HA2 0.476 4.436 3.960 -0.000 0.000 0.292 303 G HA3 0.476 4.436 3.960 -0.000 0.000 0.292 303 G C -1.817 173.078 174.900 -0.009 0.000 1.427 303 G CA 0.018 45.165 45.100 0.078 0.000 0.792 303 G HN -0.119 nan 8.290 nan 0.000 0.498 304 V N -3.979 115.958 119.914 0.038 0.000 3.141 304 V HA 0.843 4.963 4.120 -0.000 0.000 0.312 304 V C -0.454 175.656 176.094 0.026 0.000 1.157 304 V CA -1.074 61.229 62.300 0.005 0.000 1.041 304 V CB 1.677 33.464 31.823 -0.060 0.000 1.071 304 V HN 1.241 nan 8.190 nan 0.000 0.441 305 C N 1.490 120.808 119.300 0.031 0.000 3.517 305 C HA 0.496 4.956 4.460 -0.000 0.000 0.202 305 C C 1.014 175.940 174.990 -0.107 0.000 1.370 305 C CA 0.329 59.337 59.018 -0.015 0.000 1.308 305 C CB -0.512 27.208 27.740 -0.033 0.000 1.840 305 C HN 1.070 nan 8.230 nan 0.000 0.525 306 T N -2.909 111.498 114.554 -0.245 0.000 3.260 306 T HA 0.377 4.727 4.350 -0.000 0.000 0.254 306 T C 0.969 175.407 174.700 -0.436 0.000 0.951 306 T CA 0.498 62.222 62.100 -0.626 0.000 0.918 306 T CB 0.152 68.721 68.868 -0.497 0.000 1.098 306 T HN 0.671 nan 8.240 nan 0.000 0.563 307 R N 1.009 121.415 120.500 -0.157 0.000 1.850 307 R HA 0.792 5.132 4.340 -0.000 0.000 0.152 307 R C 1.256 177.648 176.300 0.154 0.000 2.001 307 R CA 0.622 56.717 56.100 -0.009 0.000 1.578 307 R CB -1.233 29.059 30.300 -0.013 0.000 1.261 307 R HN 0.670 nan 8.270 nan 0.000 0.478 308 E N 1.803 122.071 120.200 0.114 0.000 2.451 308 E HA 0.303 4.653 4.350 -0.000 0.000 0.256 308 E C -1.586 175.129 176.600 0.192 0.000 1.294 308 E CA -0.324 56.141 56.400 0.108 0.000 1.005 308 E CB -0.816 28.897 29.700 0.022 0.000 0.990 308 E HN 0.464 nan 8.360 nan 0.000 0.505 309 P HA -0.062 nan 4.420 nan 0.000 0.211 309 P C -1.816 175.346 177.300 -0.230 0.000 0.969 309 P CA 0.795 63.799 63.100 -0.159 0.000 0.938 309 P CB -1.189 30.426 31.700 -0.141 0.000 0.603 310 P HA -0.132 nan 4.420 nan 0.000 0.198 310 P C -0.414 176.827 177.300 -0.099 0.000 0.910 310 P CA 0.988 63.980 63.100 -0.179 0.000 1.202 310 P CB -1.393 30.213 31.700 -0.156 0.000 1.231 311 F N 2.006 121.867 119.950 -0.149 0.000 2.506 311 F HA 0.153 4.680 4.527 -0.000 0.000 0.351 311 F C 1.289 177.249 175.800 0.268 0.000 1.136 311 F CA -0.149 57.838 58.000 -0.022 0.000 1.298 311 F CB 0.418 39.398 39.000 -0.033 0.000 1.145 311 F HN 0.230 nan 8.300 nan 0.000 0.593 312 Y N 2.030 122.549 120.300 0.365 0.000 2.634 312 Y HA 0.661 5.211 4.550 -0.000 0.000 0.340 312 Y C -0.226 175.814 175.900 0.234 0.000 1.058 312 Y CA -1.416 56.846 58.100 0.272 0.000 1.081 312 Y CB 2.873 41.399 38.460 0.110 0.000 1.295 312 Y HN 0.212 nan 8.280 nan 0.000 0.487 313 I N 3.228 123.970 120.570 0.286 0.000 2.586 313 I HA 0.172 4.342 4.170 -0.000 0.000 0.281 313 I C -1.558 174.550 176.117 -0.014 0.000 1.145 313 I CA -0.414 60.910 61.300 0.041 0.000 1.073 313 I CB 1.414 39.355 38.000 -0.098 0.000 1.238 313 I HN 0.329 nan 8.210 nan 0.000 0.461 314 I N 5.222 125.752 120.570 -0.066 0.000 2.365 314 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 314 I C 0.553 176.589 176.117 -0.135 0.000 1.004 314 I CA 0.233 61.458 61.300 -0.126 0.000 1.311 314 I CB 1.538 39.403 38.000 -0.225 0.000 1.401 314 I HN 0.383 nan 8.210 nan 0.000 0.491 315 T N 4.205 118.699 114.554 -0.101 0.000 2.901 315 T HA 0.377 4.727 4.350 -0.000 0.000 0.293 315 T C -0.580 174.098 174.700 -0.036 0.000 1.084 315 T CA -0.843 61.211 62.100 -0.077 0.000 1.008 315 T CB 1.408 70.242 68.868 -0.057 0.000 1.170 315 T HN 0.695 nan 8.240 nan 0.000 0.509 316 E N 0.823 121.013 120.200 -0.017 0.000 2.422 316 E HA 0.262 4.612 4.350 -0.000 0.000 0.260 316 E C -0.939 175.701 176.600 0.067 0.000 1.108 316 E CA -0.435 55.986 56.400 0.035 0.000 0.943 316 E CB 0.474 30.186 29.700 0.020 0.000 0.961 316 E HN 0.385 nan 8.360 nan 0.000 0.443 317 F N 2.089 122.019 119.950 -0.034 0.000 2.415 317 F HA 0.301 4.828 4.527 -0.000 0.000 0.348 317 F C -0.481 175.292 175.800 -0.045 0.000 1.119 317 F CA -1.078 56.895 58.000 -0.045 0.000 1.069 317 F CB 1.178 40.156 39.000 -0.037 0.000 1.124 317 F HN 0.334 nan 8.300 nan 0.000 0.472 318 M N 6.539 125.719 119.600 -0.701 0.000 2.055 318 M HA 0.130 4.610 4.480 -0.000 0.000 0.347 318 M C 1.254 177.171 176.300 -0.639 0.000 1.123 318 M CA -0.126 54.895 55.300 -0.466 0.000 1.035 318 M CB 0.934 33.354 32.600 -0.300 0.000 1.484 318 M HN 0.742 nan 8.290 nan 0.000 0.428 319 T N 1.893 116.241 114.554 -0.344 0.000 2.668 319 T HA -0.237 4.113 4.350 -0.000 0.000 0.265 319 T C 1.082 175.527 174.700 -0.426 0.000 1.041 319 T CA 2.214 64.118 62.100 -0.327 0.000 1.160 319 T CB -0.376 68.190 68.868 -0.504 0.000 0.857 319 T HN 0.613 nan 8.240 nan 0.000 0.455 320 Y N 1.376 121.625 120.300 -0.085 0.000 2.493 320 Y HA 0.414 4.964 4.550 -0.000 0.000 0.275 320 Y C 1.707 177.603 175.900 -0.006 0.000 1.183 320 Y CA -0.252 57.841 58.100 -0.012 0.000 1.258 320 Y CB -0.217 38.222 38.460 -0.035 0.000 1.108 320 Y HN 0.491 nan 8.280 nan 0.000 0.521 321 G N 1.673 110.460 108.800 -0.020 0.000 2.750 321 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.228 321 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.228 321 G C -0.235 174.717 174.900 0.088 0.000 1.367 321 G CA -0.408 44.703 45.100 0.019 0.000 0.871 321 G HN 0.509 nan 8.290 nan 0.000 0.560 322 N N -0.054 118.754 118.700 0.181 0.000 2.416 322 N HA 0.183 4.923 4.740 -0.000 0.000 0.246 322 N C 1.493 177.138 175.510 0.225 0.000 1.260 322 N CA 0.251 53.453 53.050 0.252 0.000 0.897 322 N CB 1.403 40.108 38.487 0.364 0.000 1.110 322 N HN 1.010 nan 8.380 nan 0.000 0.439 323 L N 1.531 122.873 121.223 0.199 0.000 2.141 323 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 323 L C 2.181 179.193 176.870 0.236 0.000 1.094 323 L CA 1.120 56.079 54.840 0.198 0.000 0.763 323 L CB -0.785 41.347 42.059 0.121 0.000 0.908 323 L HN 0.722 nan 8.230 nan 0.000 0.437 324 L N -0.328 121.020 121.223 0.207 0.000 1.976 324 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 324 L C 2.112 179.091 176.870 0.182 0.000 1.071 324 L CA 2.075 57.029 54.840 0.191 0.000 0.746 324 L CB -1.025 41.142 42.059 0.181 0.000 0.890 324 L HN 0.317 nan 8.230 nan 0.000 0.432 325 D N -1.694 118.813 120.400 0.179 0.000 2.117 325 D HA -0.251 4.388 4.640 -0.000 0.000 0.197 325 D C 2.042 178.443 176.300 0.169 0.000 0.987 325 D CA 1.544 55.636 54.000 0.153 0.000 0.829 325 D CB -0.367 40.517 40.800 0.140 0.000 0.961 325 D HN 0.467 nan 8.370 nan 0.000 0.460 326 Y N 1.682 122.045 120.300 0.104 0.000 2.081 326 Y HA -0.223 4.327 4.550 -0.000 0.000 0.280 326 Y C 2.269 178.223 175.900 0.090 0.000 1.163 326 Y CA 1.430 59.586 58.100 0.094 0.000 1.135 326 Y CB -0.532 37.985 38.460 0.095 0.000 0.970 326 Y HN -0.088 nan 8.280 nan 0.000 0.498 327 L N -0.257 121.035 121.223 0.116 0.000 2.083 327 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 327 L C 2.547 179.460 176.870 0.071 0.000 1.083 327 L CA 1.623 56.508 54.840 0.075 0.000 0.752 327 L CB -0.452 41.683 42.059 0.127 0.000 0.899 327 L HN 0.177 nan 8.230 nan 0.000 0.433 328 R N -0.171 120.367 120.500 0.063 0.000 2.148 328 R HA -0.088 4.252 4.340 -0.000 0.000 0.223 328 R C 1.309 177.601 176.300 -0.014 0.000 1.088 328 R CA 0.884 57.012 56.100 0.046 0.000 0.985 328 R CB 0.015 30.356 30.300 0.068 0.000 0.880 328 R HN 0.438 nan 8.270 nan 0.000 0.451 329 E N -0.151 120.018 120.200 -0.051 0.000 2.538 329 E HA 0.036 4.386 4.350 -0.000 0.000 0.207 329 E C 0.278 176.788 176.600 -0.150 0.000 1.002 329 E CA -0.344 56.013 56.400 -0.070 0.000 0.952 329 E CB 0.523 30.213 29.700 -0.016 0.000 1.031 329 E HN 0.316 nan 8.360 nan 0.000 0.476 330 C N -0.095 119.052 119.300 -0.254 0.000 2.480 330 C HA 0.307 4.767 4.460 -0.000 0.000 0.358 330 C C 0.659 175.535 174.990 -0.189 0.000 1.309 330 C CA -1.023 57.801 59.018 -0.323 0.000 2.465 330 C CB 0.020 27.439 27.740 -0.535 0.000 2.379 330 C HN 0.334 nan 8.230 nan 0.000 0.642 331 N N 0.851 119.464 118.700 -0.145 0.000 2.406 331 N HA 0.215 4.955 4.740 -0.000 0.000 0.251 331 N C 1.093 176.547 175.510 -0.093 0.000 1.069 331 N CA -0.573 52.420 53.050 -0.095 0.000 0.947 331 N CB 0.412 38.871 38.487 -0.046 0.000 1.111 331 N HN 0.633 nan 8.380 nan 0.000 0.497 332 R N 1.611 122.022 120.500 -0.148 0.000 2.285 332 R HA -0.072 4.268 4.340 -0.000 0.000 0.213 332 R C 1.243 177.507 176.300 -0.060 0.000 1.068 332 R CA 0.689 56.692 56.100 -0.162 0.000 1.004 332 R CB 0.111 30.170 30.300 -0.401 0.000 0.873 332 R HN 0.713 nan 8.270 nan 0.000 0.467 333 Q N 0.328 120.099 119.800 -0.047 0.000 2.245 333 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 333 Q C 1.693 177.701 176.000 0.013 0.000 0.955 333 Q CA 1.021 56.814 55.803 -0.016 0.000 0.870 333 Q CB 0.252 28.980 28.738 -0.018 0.000 0.945 333 Q HN 0.491 nan 8.270 nan 0.000 0.461 334 E N 0.245 120.458 120.200 0.021 0.000 2.042 334 E HA -0.035 4.315 4.350 -0.000 0.000 0.189 334 E C 0.182 176.806 176.600 0.040 0.000 0.974 334 E CA 0.383 56.820 56.400 0.062 0.000 0.806 334 E CB 0.595 30.350 29.700 0.091 0.000 0.769 334 E HN -0.023 nan 8.360 nan 0.000 0.451 335 V N 3.711 123.637 119.914 0.020 0.000 2.008 335 V HA 0.050 4.170 4.120 -0.000 0.000 0.262 335 V C 0.349 176.494 176.094 0.085 0.000 1.580 335 V CA -0.027 62.265 62.300 -0.014 0.000 1.515 335 V CB -0.568 31.285 31.823 0.049 0.000 1.474 335 V HN 0.237 nan 8.190 nan 0.000 0.504 336 S N 2.422 118.147 115.700 0.042 0.000 2.652 336 S HA 0.591 5.060 4.470 -0.000 0.000 0.267 336 S C 1.729 176.365 174.600 0.060 0.000 1.201 336 S CA 0.004 58.248 58.200 0.073 0.000 0.996 336 S CB 1.369 64.594 63.200 0.042 0.000 1.054 336 S HN 0.605 nan 8.310 nan 0.000 0.561 337 A N 0.184 123.040 122.820 0.059 0.000 1.927 337 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 337 A C 2.246 179.862 177.584 0.054 0.000 1.185 337 A CA 2.037 54.099 52.037 0.040 0.000 0.639 337 A CB -1.433 17.588 19.000 0.035 0.000 0.820 337 A HN 1.071 nan 8.150 nan 0.000 0.451 338 V N -0.463 119.486 119.914 0.058 0.000 2.515 338 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 338 V C 2.311 178.514 176.094 0.182 0.000 1.058 338 V CA 2.131 64.491 62.300 0.099 0.000 1.064 338 V CB -0.207 31.633 31.823 0.028 0.000 0.675 338 V HN 0.328 nan 8.190 nan 0.000 0.461 339 V N 0.029 120.002 119.914 0.098 0.000 2.548 339 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 339 V C 2.345 178.483 176.094 0.074 0.000 1.055 339 V CA 1.933 64.282 62.300 0.083 0.000 1.065 339 V CB -0.422 31.302 31.823 -0.166 0.000 0.681 339 V HN 0.484 nan 8.190 nan 0.000 0.462 340 L N -0.687 120.541 121.223 0.007 0.000 2.056 340 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 340 L C 2.444 179.304 176.870 -0.016 0.000 1.078 340 L CA 1.282 56.084 54.840 -0.064 0.000 0.749 340 L CB -0.573 41.396 42.059 -0.151 0.000 0.901 340 L HN 0.334 nan 8.230 nan 0.000 0.433 341 L N -1.083 120.196 121.223 0.094 0.000 2.083 341 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 341 L C 2.514 179.457 176.870 0.122 0.000 1.083 341 L CA 1.634 56.573 54.840 0.165 0.000 0.752 341 L CB -0.638 41.616 42.059 0.325 0.000 0.899 341 L HN 0.175 nan 8.230 nan 0.000 0.433 342 Y N -0.196 120.143 120.300 0.067 0.000 2.181 342 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 342 Y C 2.307 178.109 175.900 -0.163 0.000 1.146 342 Y CA 1.993 60.023 58.100 -0.118 0.000 1.164 342 Y CB -0.389 38.118 38.460 0.078 0.000 0.982 342 Y HN 0.211 nan 8.280 nan 0.000 0.515 343 M N -0.518 118.956 119.600 -0.211 0.000 2.159 343 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 343 M C 2.400 178.522 176.300 -0.296 0.000 1.063 343 M CA 1.730 56.851 55.300 -0.298 0.000 1.110 343 M CB -0.503 32.004 32.600 -0.156 0.000 1.374 343 M HN 0.376 nan 8.290 nan 0.000 0.411 344 A N -0.358 122.269 122.820 -0.322 0.000 1.968 344 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 344 A C 2.157 179.412 177.584 -0.550 0.000 1.169 344 A CA 1.836 53.596 52.037 -0.462 0.000 0.638 344 A CB -0.905 17.666 19.000 -0.714 0.000 0.812 344 A HN 0.426 nan 8.150 nan 0.000 0.446 345 T N 0.091 114.339 114.554 -0.509 0.000 2.777 345 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 345 T C 2.059 176.678 174.700 -0.136 0.000 1.040 345 T CA 1.663 63.580 62.100 -0.305 0.000 1.141 345 T CB -0.233 68.467 68.868 -0.281 0.000 0.868 345 T HN 0.623 nan 8.240 nan 0.000 0.444 346 Q N 0.308 119.952 119.800 -0.261 0.000 2.061 346 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 346 Q C 2.357 178.271 176.000 -0.143 0.000 0.984 346 Q CA 1.337 57.013 55.803 -0.213 0.000 0.846 346 Q CB -0.395 28.124 28.738 -0.365 0.000 0.902 346 Q HN 0.505 nan 8.270 nan 0.000 0.421 347 I N 0.872 121.365 120.570 -0.128 0.000 2.179 347 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 347 I C 2.605 178.652 176.117 -0.117 0.000 1.088 347 I CA 1.399 62.660 61.300 -0.065 0.000 1.357 347 I CB -0.426 37.621 38.000 0.078 0.000 1.051 347 I HN 0.239 nan 8.210 nan 0.000 0.409 348 S N -0.681 114.978 115.700 -0.068 0.000 2.419 348 S HA -0.196 4.274 4.470 -0.000 0.000 0.233 348 S C 2.094 176.560 174.600 -0.224 0.000 1.016 348 S CA 1.472 59.541 58.200 -0.219 0.000 0.974 348 S CB -0.512 62.705 63.200 0.028 0.000 0.786 348 S HN 0.430 nan 8.310 nan 0.000 0.492 349 S N 1.931 117.514 115.700 -0.194 0.000 2.355 349 S HA 0.082 4.552 4.470 -0.000 0.000 0.222 349 S C 2.178 176.484 174.600 -0.490 0.000 1.031 349 S CA 1.090 59.031 58.200 -0.433 0.000 0.993 349 S CB -0.930 62.147 63.200 -0.204 0.000 0.859 349 S HN 0.781 nan 8.310 nan 0.000 0.453 350 A N 1.859 124.389 122.820 -0.483 0.000 1.902 350 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 350 A C 2.220 179.521 177.584 -0.471 0.000 1.181 350 A CA 1.719 53.378 52.037 -0.630 0.000 0.623 350 A CB -0.572 18.207 19.000 -0.368 0.000 0.818 350 A HN 0.554 nan 8.150 nan 0.000 0.443 351 M N -0.610 118.659 119.600 -0.552 0.000 2.254 351 M HA -0.070 4.410 4.480 -0.000 0.000 0.265 351 M C 1.960 177.895 176.300 -0.609 0.000 1.066 351 M CA 1.581 56.384 55.300 -0.827 0.000 1.123 351 M CB -1.307 30.230 32.600 -1.772 0.000 1.388 351 M HN 0.746 nan 8.290 nan 0.000 0.425 352 E N -0.296 119.672 120.200 -0.386 0.000 2.106 352 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 352 E C 2.066 178.596 176.600 -0.116 0.000 0.984 352 E CA 1.021 57.340 56.400 -0.136 0.000 0.806 352 E CB -0.240 29.382 29.700 -0.130 0.000 0.750 352 E HN 0.485 nan 8.360 nan 0.000 0.458 353 Y N 0.662 120.766 120.300 -0.327 0.000 2.145 353 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 353 Y C 1.909 177.671 175.900 -0.230 0.000 1.145 353 Y CA 1.326 59.259 58.100 -0.278 0.000 1.148 353 Y CB -0.304 37.887 38.460 -0.448 0.000 0.981 353 Y HN 0.105 nan 8.280 nan 0.000 0.507 354 L N 1.077 122.142 121.223 -0.264 0.000 2.131 354 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 354 L C 2.494 179.283 176.870 -0.134 0.000 1.092 354 L CA 2.052 56.734 54.840 -0.263 0.000 0.759 354 L CB -1.120 40.876 42.059 -0.104 0.000 0.903 354 L HN 0.470 nan 8.230 nan 0.000 0.435 355 E N -0.493 119.661 120.200 -0.077 0.000 2.072 355 E HA -0.274 4.076 4.350 -0.000 0.000 0.191 355 E C 2.258 178.851 176.600 -0.012 0.000 0.985 355 E CA 1.192 57.619 56.400 0.045 0.000 0.801 355 E CB -0.008 29.783 29.700 0.151 0.000 0.750 355 E HN 0.376 nan 8.360 nan 0.000 0.452 356 K N 0.528 120.875 120.400 -0.090 0.000 2.057 356 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 356 K C 2.003 178.523 176.600 -0.132 0.000 1.049 356 K CA 1.444 57.670 56.287 -0.102 0.000 0.931 356 K CB 0.023 32.444 32.500 -0.132 0.000 0.714 356 K HN -0.135 nan 8.250 nan 0.000 0.440 357 K N 0.867 121.111 120.400 -0.259 0.000 2.486 357 K HA -0.001 4.319 4.320 -0.000 0.000 0.194 357 K C -0.072 176.624 176.600 0.161 0.000 1.033 357 K CA 0.438 56.597 56.287 -0.213 0.000 1.004 357 K CB 0.100 32.179 32.500 -0.701 0.000 0.798 357 K HN 0.254 nan 8.250 nan 0.000 0.495 358 N N -0.355 118.416 118.700 0.117 0.000 2.747 358 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 358 N C -1.192 174.448 175.510 0.216 0.000 1.107 358 N CA 0.809 53.944 53.050 0.142 0.000 0.707 358 N CB -1.362 37.175 38.487 0.084 0.000 1.054 358 N HN 0.052 nan 8.380 nan 0.000 0.555 359 F N 0.804 120.710 119.950 -0.072 0.000 2.399 359 F HA 0.556 5.083 4.527 -0.000 0.000 0.334 359 F C 1.145 176.941 175.800 -0.007 0.000 1.097 359 F CA -0.632 57.334 58.000 -0.056 0.000 1.076 359 F CB 0.936 39.883 39.000 -0.089 0.000 1.162 359 F HN -0.131 nan 8.300 nan 0.000 0.495 360 I N 3.540 124.180 120.570 0.117 0.000 2.441 360 I HA 0.182 4.351 4.170 -0.000 0.000 0.295 360 I C 0.948 177.144 176.117 0.132 0.000 0.994 360 I CA -0.547 60.836 61.300 0.139 0.000 1.144 360 I CB 1.732 39.795 38.000 0.105 0.000 1.314 360 I HN 0.650 nan 8.210 nan 0.000 0.445 361 H N 6.182 125.315 119.070 0.106 0.000 2.344 361 H HA 0.136 4.692 4.556 -0.000 0.000 0.307 361 H C 1.057 176.428 175.328 0.070 0.000 1.057 361 H CA 1.506 57.597 56.048 0.072 0.000 1.373 361 H CB 0.528 30.327 29.762 0.061 0.000 1.421 361 H HN 0.625 nan 8.280 nan 0.000 0.532 362 R N -0.765 119.946 120.500 0.350 0.000 3.749 362 R HA -0.180 4.160 4.340 -0.000 0.000 0.476 362 R C -0.491 176.021 176.300 0.355 0.000 0.814 362 R CA 1.352 57.623 56.100 0.285 0.000 1.494 362 R CB -1.396 28.903 30.300 -0.002 0.000 2.164 362 R HN 0.340 nan 8.270 nan 0.000 0.473 363 D N 0.123 120.838 120.400 0.525 0.000 3.078 363 D HA 0.146 4.786 4.640 -0.000 0.000 0.363 363 D C -1.206 175.195 176.300 0.168 0.000 1.391 363 D CA -0.397 53.812 54.000 0.349 0.000 0.754 363 D CB 0.376 41.354 40.800 0.297 0.000 1.238 363 D HN 0.022 nan 8.370 nan 0.000 0.500 364 L N 1.700 122.935 121.223 0.019 0.000 2.418 364 L HA 0.649 4.989 4.340 -0.000 0.000 0.274 364 L C -0.428 176.443 176.870 0.002 0.000 1.135 364 L CA 0.311 55.034 54.840 -0.196 0.000 0.870 364 L CB 0.263 42.282 42.059 -0.067 0.000 1.154 364 L HN 0.249 nan 8.230 nan 0.000 0.462 365 A N 3.895 126.672 122.820 -0.071 0.000 2.597 365 A HA 0.666 4.986 4.320 -0.000 0.000 0.292 365 A C 0.444 178.036 177.584 0.013 0.000 1.057 365 A CA -0.150 51.849 52.037 -0.063 0.000 0.674 365 A CB 0.225 18.852 19.000 -0.623 0.000 1.278 365 A HN 1.002 nan 8.150 nan 0.000 0.416 366 A N 0.826 123.725 122.820 0.131 0.000 1.940 366 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 366 A C 1.909 179.572 177.584 0.131 0.000 1.176 366 A CA 2.041 54.157 52.037 0.131 0.000 0.631 366 A CB -0.651 18.462 19.000 0.187 0.000 0.814 366 A HN 1.142 nan 8.150 nan 0.000 0.446 367 R N -0.837 119.728 120.500 0.108 0.000 2.241 367 R HA -0.029 4.311 4.340 -0.000 0.000 0.224 367 R C 0.686 177.175 176.300 0.315 0.000 1.101 367 R CA 1.488 57.698 56.100 0.185 0.000 0.995 367 R CB -0.456 29.910 30.300 0.111 0.000 0.870 367 R HN 0.337 nan 8.270 nan 0.000 0.463 368 N N -0.030 118.742 118.700 0.120 0.000 2.230 368 N HA 0.103 4.843 4.740 -0.000 0.000 0.202 368 N C -0.666 174.758 175.510 -0.144 0.000 1.119 368 N CA -0.000 52.991 53.050 -0.097 0.000 0.851 368 N CB 0.467 38.854 38.487 -0.166 0.000 0.990 368 N HN 0.158 nan 8.380 nan 0.000 0.497 369 C N 0.692 120.023 119.300 0.052 0.000 2.399 369 C HA 0.585 5.045 4.460 -0.000 0.000 0.348 369 C C -0.061 175.006 174.990 0.129 0.000 1.183 369 C CA -0.802 58.235 59.018 0.032 0.000 2.023 369 C CB 1.188 28.933 27.740 0.007 0.000 2.361 369 C HN 0.100 nan 8.230 nan 0.000 0.521 370 L N 1.818 123.080 121.223 0.064 0.000 2.341 370 L HA 0.762 5.102 4.340 -0.000 0.000 0.267 370 L C -0.377 176.464 176.870 -0.048 0.000 1.009 370 L CA -0.311 54.554 54.840 0.042 0.000 0.819 370 L CB 1.938 44.013 42.059 0.027 0.000 1.323 370 L HN 0.478 nan 8.230 nan 0.000 0.425 371 V N 1.420 121.280 119.914 -0.090 0.000 2.540 371 V HA 0.881 5.001 4.120 -0.000 0.000 0.302 371 V C 0.413 176.467 176.094 -0.066 0.000 1.035 371 V CA -0.473 61.728 62.300 -0.165 0.000 0.873 371 V CB 1.261 32.787 31.823 -0.495 0.000 0.992 371 V HN 0.870 nan 8.190 nan 0.000 0.428 372 G N 2.308 111.093 108.800 -0.025 0.000 2.990 372 G HA2 0.576 4.536 3.960 -0.000 0.000 0.208 372 G HA3 0.576 4.536 3.960 -0.000 0.000 0.208 372 G C -0.711 174.291 174.900 0.170 0.000 1.334 372 G CA -0.470 44.649 45.100 0.031 0.000 1.024 372 G HN 0.602 nan 8.290 nan 0.000 0.574 373 E N 0.347 120.616 120.200 0.116 0.000 2.383 373 E HA 0.215 4.565 4.350 -0.000 0.000 0.264 373 E C 0.178 176.811 176.600 0.056 0.000 1.050 373 E CA 0.047 56.540 56.400 0.154 0.000 0.896 373 E CB 0.256 30.007 29.700 0.086 0.000 0.982 373 E HN 0.425 nan 8.360 nan 0.000 0.424 374 N N 3.161 121.831 118.700 -0.050 0.000 2.754 374 N HA -0.251 4.489 4.740 -0.000 0.000 0.248 374 N C -0.922 174.566 175.510 -0.037 0.000 1.093 374 N CA 1.183 54.151 53.050 -0.137 0.000 0.699 374 N CB -1.995 36.500 38.487 0.012 0.000 1.016 374 N HN 0.829 nan 8.380 nan 0.000 0.552 375 H N -2.360 116.788 119.070 0.129 0.000 2.820 375 H HA -0.174 4.382 4.556 -0.000 0.000 0.295 375 H C 0.581 175.934 175.328 0.041 0.000 1.187 375 H CA 0.721 56.824 56.048 0.091 0.000 1.144 375 H CB -1.095 28.808 29.762 0.235 0.000 1.354 375 H HN 0.433 nan 8.280 nan 0.000 0.395 376 L N 1.408 122.681 121.223 0.083 0.000 2.360 376 L HA 0.352 4.692 4.340 -0.000 0.000 0.276 376 L C 0.018 176.837 176.870 -0.084 0.000 1.121 376 L CA -0.254 54.584 54.840 -0.003 0.000 0.845 376 L CB 0.575 42.645 42.059 0.018 0.000 1.143 376 L HN 0.064 nan 8.230 nan 0.000 0.452 377 V N 5.322 125.145 119.914 -0.153 0.000 2.540 377 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 377 V C -0.534 175.491 176.094 -0.115 0.000 1.035 377 V CA -0.785 61.431 62.300 -0.140 0.000 0.873 377 V CB 2.171 33.891 31.823 -0.171 0.000 0.992 377 V HN 0.697 nan 8.190 nan 0.000 0.428 378 K N 2.530 122.879 120.400 -0.085 0.000 2.371 378 K HA 0.695 5.015 4.320 -0.000 0.000 0.251 378 K C -1.043 175.514 176.600 -0.072 0.000 0.934 378 K CA -0.524 55.718 56.287 -0.075 0.000 0.798 378 K CB 2.431 34.894 32.500 -0.063 0.000 1.204 378 K HN 0.434 nan 8.250 nan 0.000 0.427 379 V N 2.438 122.300 119.914 -0.086 0.000 2.649 379 V HA 0.690 4.810 4.120 -0.000 0.000 0.292 379 V C 0.088 176.125 176.094 -0.096 0.000 1.055 379 V CA -0.049 62.195 62.300 -0.094 0.000 1.023 379 V CB 1.086 32.850 31.823 -0.099 0.000 0.992 379 V HN 0.963 nan 8.190 nan 0.000 0.480 380 A N 3.364 126.085 122.820 -0.166 0.000 2.566 380 A HA 0.858 5.178 4.320 -0.000 0.000 0.291 380 A C -1.317 176.066 177.584 -0.336 0.000 1.278 380 A CA -0.394 51.469 52.037 -0.289 0.000 0.711 380 A CB 1.839 20.564 19.000 -0.458 0.000 1.332 380 A HN 0.650 nan 8.150 nan 0.000 0.478 381 D N -0.919 119.158 120.400 -0.539 0.000 2.354 381 D HA 0.366 5.006 4.640 -0.000 0.000 0.230 381 D C -1.080 175.049 176.300 -0.285 0.000 1.361 381 D CA -0.258 53.513 54.000 -0.382 0.000 0.992 381 D CB 0.221 40.843 40.800 -0.297 0.000 1.409 381 D HN 0.293 nan 8.370 nan 0.000 0.573 382 F N 1.425 121.417 119.950 0.070 0.000 2.765 382 F HA 0.260 4.787 4.527 -0.000 0.000 0.302 382 F C 1.976 177.818 175.800 0.070 0.000 1.111 382 F CA -0.154 57.896 58.000 0.084 0.000 1.359 382 F CB 0.608 39.759 39.000 0.251 0.000 1.097 382 F HN 0.588 nan 8.300 nan 0.000 0.577 383 G N 1.860 110.741 108.800 0.134 0.000 2.371 383 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.299 383 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.299 383 G C 0.679 175.584 174.900 0.010 0.000 1.014 383 G CA 0.146 45.273 45.100 0.046 0.000 1.097 383 G HN 0.507 nan 8.290 nan 0.000 0.512 384 L N 0.579 121.794 121.223 -0.012 0.000 2.478 384 L HA -0.031 4.309 4.340 -0.000 0.000 0.223 384 L C 2.910 179.430 176.870 -0.584 0.000 1.140 384 L CA 1.227 55.987 54.840 -0.134 0.000 0.842 384 L CB -0.341 41.756 42.059 0.063 0.000 0.953 384 L HN 0.620 nan 8.230 nan 0.000 0.452 385 S N -0.195 114.992 115.700 -0.856 0.000 2.462 385 S HA -0.153 4.317 4.470 -0.000 0.000 0.243 385 S C 1.191 175.506 174.600 -0.475 0.000 1.003 385 S CA 0.532 58.096 58.200 -1.060 0.000 0.970 385 S CB -0.267 62.603 63.200 -0.550 0.000 0.762 385 S HN 0.422 nan 8.310 nan 0.000 0.510 393 Y N 2.659 123.028 120.300 0.115 0.000 2.575 393 Y HA 0.654 5.204 4.550 -0.000 0.000 0.326 393 Y C 0.715 176.678 175.900 0.104 0.000 0.979 393 Y CA -0.880 57.288 58.100 0.113 0.000 1.286 393 Y CB 0.675 39.170 38.460 0.058 0.000 1.093 393 Y HN 0.313 nan 8.280 nan 0.000 0.501 394 T N 1.569 116.265 114.554 0.237 0.000 2.832 394 T HA 0.637 4.987 4.350 -0.000 0.000 0.296 394 T C 0.689 175.502 174.700 0.188 0.000 0.968 394 T CA -0.564 61.646 62.100 0.184 0.000 1.107 394 T CB 0.323 69.287 68.868 0.159 0.000 0.916 394 T HN 0.744 nan 8.240 nan 0.000 0.517 395 A N 2.888 125.784 122.820 0.127 0.000 2.483 395 A HA 0.494 4.813 4.320 -0.000 0.000 0.238 395 A C 0.306 177.981 177.584 0.153 0.000 1.070 395 A CA -0.009 52.083 52.037 0.091 0.000 0.770 395 A CB -0.077 18.948 19.000 0.042 0.000 1.008 395 A HN 1.067 nan 8.150 nan 0.000 0.497 396 H N 1.210 120.281 119.070 0.002 0.000 3.059 396 H HA 0.424 4.980 4.556 -0.000 0.000 0.302 396 H C -0.194 175.139 175.328 0.008 0.000 1.264 396 H CA 0.268 56.360 56.048 0.073 0.000 1.615 396 H CB 0.206 30.157 29.762 0.314 0.000 1.795 396 H HN 1.874 nan 8.280 nan 0.000 0.556 397 A N 2.499 125.257 122.820 -0.105 0.000 2.060 397 A HA -0.057 4.263 4.320 -0.000 0.000 0.267 397 A C 1.783 179.368 177.584 0.002 0.000 1.378 397 A CA 1.488 53.492 52.037 -0.056 0.000 0.733 397 A CB -2.103 16.855 19.000 -0.071 0.000 1.188 397 A HN 2.072 nan 8.150 nan 0.000 0.311 398 G N -0.994 107.790 108.800 -0.028 0.000 2.216 398 G HA2 0.152 4.112 3.960 -0.000 0.000 0.269 398 G HA3 0.152 4.112 3.960 -0.000 0.000 0.269 398 G C 0.779 175.630 174.900 -0.081 0.000 0.981 398 G CA 1.622 46.697 45.100 -0.041 0.000 0.658 398 G HN 2.765 nan 8.290 nan 0.000 0.539 399 A N 0.008 122.756 122.820 -0.120 0.000 2.332 399 A HA 0.689 5.009 4.320 -0.000 0.000 0.300 399 A C 0.105 177.401 177.584 -0.480 0.000 1.153 399 A CA -0.604 51.239 52.037 -0.323 0.000 0.764 399 A CB 1.080 19.831 19.000 -0.415 0.000 1.174 399 A HN 0.144 nan 8.150 nan 0.000 0.467 400 K N 1.770 121.950 120.400 -0.367 0.000 2.249 400 K HA 0.503 4.823 4.320 -0.000 0.000 0.280 400 K C -1.347 175.138 176.600 -0.191 0.000 1.033 400 K CA 0.421 56.605 56.287 -0.171 0.000 0.946 400 K CB 0.806 33.287 32.500 -0.033 0.000 1.005 400 K HN 0.621 nan 8.250 nan 0.000 0.469 401 F N 3.079 123.199 119.950 0.282 0.000 2.547 401 F HA 0.232 4.759 4.527 -0.000 0.000 0.316 401 F C -1.835 174.079 175.800 0.190 0.000 1.121 401 F CA -2.297 55.860 58.000 0.261 0.000 0.911 401 F CB 2.566 41.663 39.000 0.163 0.000 1.179 401 F HN 0.295 nan 8.300 nan 0.000 0.443 402 P HA 0.184 nan 4.420 nan 0.000 0.247 402 P C 0.934 178.407 177.300 0.288 0.000 1.756 402 P CA 0.223 63.331 63.100 0.014 0.000 1.117 402 P CB 0.026 31.515 31.700 -0.352 0.000 1.869 403 I N 1.830 122.543 120.570 0.238 0.000 2.181 403 I HA -0.339 3.830 4.170 -0.000 0.000 0.247 403 I C 2.074 178.262 176.117 0.120 0.000 1.081 403 I CA 1.898 63.290 61.300 0.152 0.000 1.340 403 I CB -0.566 37.494 38.000 0.101 0.000 1.036 403 I HN 0.258 nan 8.210 nan 0.000 0.417 404 K N -0.607 119.898 120.400 0.175 0.000 2.439 404 K HA -0.121 4.199 4.320 -0.000 0.000 0.197 404 K C 1.522 178.131 176.600 0.015 0.000 1.041 404 K CA 0.875 57.168 56.287 0.009 0.000 0.970 404 K CB 0.008 32.431 32.500 -0.129 0.000 0.773 404 K HN 0.508 nan 8.250 nan 0.000 0.479 405 W N 1.080 122.475 121.300 0.158 0.000 3.103 405 W HA 0.113 4.773 4.660 -0.000 0.000 0.325 405 W C -0.039 176.641 176.519 0.268 0.000 1.170 405 W CA -0.168 57.327 57.345 0.249 0.000 1.712 405 W CB 0.563 30.130 29.460 0.179 0.000 1.068 405 W HN -0.200 nan 8.180 nan 0.000 0.592 406 T N 1.794 116.512 114.554 0.273 0.000 2.780 406 T HA 0.456 4.806 4.350 -0.000 0.000 0.294 406 T C 0.498 174.890 174.700 -0.514 0.000 0.949 406 T CA -0.234 61.847 62.100 -0.031 0.000 1.074 406 T CB 1.810 70.619 68.868 -0.098 0.000 0.910 406 T HN -0.014 nan 8.240 nan 0.000 0.501 407 A N 5.448 127.806 122.820 -0.770 0.000 2.406 407 A HA 0.369 4.689 4.320 -0.000 0.000 0.243 407 A C -1.111 175.836 177.584 -1.062 0.000 1.082 407 A CA -1.208 49.965 52.037 -1.440 0.000 0.786 407 A CB -0.213 18.312 19.000 -0.790 0.000 1.029 407 A HN 0.523 nan 8.150 nan 0.000 0.495 408 P HA -0.242 nan 4.420 nan 0.000 0.214 408 P C 1.410 178.449 177.300 -0.434 0.000 1.163 408 P CA 1.849 64.441 63.100 -0.846 0.000 0.889 408 P CB 0.026 30.747 31.700 -1.632 0.000 0.790 409 E N -0.377 119.535 120.200 -0.480 0.000 2.204 409 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 409 E C 1.600 178.029 176.600 -0.284 0.000 0.990 409 E CA 1.557 57.844 56.400 -0.188 0.000 0.821 409 E CB -1.202 28.384 29.700 -0.190 0.000 0.750 409 E HN 0.183 nan 8.360 nan 0.000 0.477 410 S N 0.824 116.194 115.700 -0.549 0.000 2.436 410 S HA 0.088 4.558 4.470 -0.000 0.000 0.228 410 S C 2.064 176.246 174.600 -0.698 0.000 1.014 410 S CA 0.517 58.199 58.200 -0.865 0.000 0.950 410 S CB -0.091 62.329 63.200 -1.301 0.000 0.784 410 S HN 0.203 nan 8.310 nan 0.000 0.504 411 L N 0.577 121.498 121.223 -0.503 0.000 2.162 411 L HA 0.078 4.417 4.340 -0.000 0.000 0.205 411 L C 2.625 179.265 176.870 -0.384 0.000 1.086 411 L CA 0.910 55.513 54.840 -0.394 0.000 0.778 411 L CB -0.526 41.404 42.059 -0.215 0.000 0.928 411 L HN 0.309 nan 8.230 nan 0.000 0.446 412 A N -0.247 122.325 122.820 -0.413 0.000 1.831 412 A HA -0.131 4.188 4.320 -0.000 0.000 0.213 412 A C 1.623 178.839 177.584 -0.614 0.000 1.223 412 A CA 1.106 52.766 52.037 -0.629 0.000 0.604 412 A CB -0.801 17.713 19.000 -0.809 0.000 0.878 412 A HN 0.378 nan 8.150 nan 0.000 0.450 413 Y N -0.980 119.232 120.300 -0.148 0.000 2.461 413 Y HA 0.256 4.806 4.550 -0.000 0.000 0.277 413 Y C 0.883 176.721 175.900 -0.103 0.000 1.182 413 Y CA 0.050 58.090 58.100 -0.099 0.000 1.276 413 Y CB -0.578 37.833 38.460 -0.082 0.000 1.087 413 Y HN 0.562 nan 8.280 nan 0.000 0.519 414 N N -0.033 118.608 118.700 -0.098 0.000 2.714 414 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 414 N C -0.228 175.268 175.510 -0.025 0.000 1.117 414 N CA 0.914 53.907 53.050 -0.095 0.000 0.719 414 N CB -0.898 37.632 38.487 0.070 0.000 1.081 414 N HN 0.461 nan 8.380 nan 0.000 0.557 415 K N 0.575 120.893 120.400 -0.137 0.000 2.262 415 K HA 0.528 4.848 4.320 -0.000 0.000 0.282 415 K C -0.703 175.749 176.600 -0.247 0.000 1.066 415 K CA -0.053 56.188 56.287 -0.076 0.000 0.901 415 K CB 0.086 32.553 32.500 -0.055 0.000 1.089 415 K HN 0.246 nan 8.250 nan 0.000 0.476 416 F N 1.868 121.796 119.950 -0.037 0.000 2.411 416 F HA 0.495 5.022 4.527 -0.000 0.000 0.352 416 F C 0.995 176.797 175.800 0.003 0.000 1.123 416 F CA -0.171 57.816 58.000 -0.021 0.000 1.044 416 F CB 2.202 41.201 39.000 -0.002 0.000 1.135 416 F HN 0.656 nan 8.300 nan 0.000 0.461 417 S N 3.591 119.375 115.700 0.140 0.000 2.732 417 S HA 0.476 4.946 4.470 -0.000 0.000 0.293 417 S C 0.500 175.189 174.600 0.149 0.000 1.159 417 S CA -0.844 57.423 58.200 0.112 0.000 0.847 417 S CB 1.345 64.571 63.200 0.044 0.000 1.169 417 S HN 0.590 nan 8.310 nan 0.000 0.501 418 I N 0.764 121.416 120.570 0.138 0.000 2.614 418 I HA -0.036 4.134 4.170 -0.000 0.000 0.258 418 I C 1.357 177.567 176.117 0.155 0.000 1.189 418 I CA 1.210 62.627 61.300 0.196 0.000 1.462 418 I CB -0.533 37.575 38.000 0.180 0.000 1.092 418 I HN 0.601 nan 8.210 nan 0.000 0.442 419 K N 0.597 121.042 120.400 0.074 0.000 2.296 419 K HA 0.002 4.322 4.320 -0.000 0.000 0.200 419 K C 2.008 178.663 176.600 0.092 0.000 1.048 419 K CA 1.189 57.491 56.287 0.026 0.000 0.966 419 K CB -0.123 32.377 32.500 0.000 0.000 0.754 419 K HN 0.460 nan 8.250 nan 0.000 0.466 420 S N 0.370 116.138 115.700 0.112 0.000 2.496 420 S HA -0.020 4.450 4.470 -0.000 0.000 0.224 420 S C 1.295 176.073 174.600 0.296 0.000 0.996 420 S CA 0.482 58.761 58.200 0.132 0.000 0.927 420 S CB 0.126 63.306 63.200 -0.033 0.000 0.774 420 S HN 0.062 nan 8.310 nan 0.000 0.524 421 D N 1.783 122.380 120.400 0.329 0.000 2.162 421 D HA 0.062 4.702 4.640 -0.000 0.000 0.203 421 D C 2.006 178.627 176.300 0.535 0.000 0.967 421 D CA 0.575 54.851 54.000 0.459 0.000 0.840 421 D CB -0.254 40.864 40.800 0.529 0.000 0.972 421 D HN 0.288 nan 8.370 nan 0.000 0.482 422 V N 0.898 120.956 119.914 0.240 0.000 2.407 422 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 422 V C 2.144 178.388 176.094 0.249 0.000 1.055 422 V CA 1.129 63.389 62.300 -0.067 0.000 1.049 422 V CB -0.394 31.198 31.823 -0.386 0.000 0.662 422 V HN 0.400 nan 8.190 nan 0.000 0.455 423 W N 1.264 122.663 121.300 0.165 0.000 2.379 423 W HA -0.183 4.476 4.660 -0.000 0.000 0.307 423 W C 2.444 179.191 176.519 0.380 0.000 1.200 423 W CA 2.125 59.630 57.345 0.268 0.000 1.297 423 W CB -0.455 29.101 29.460 0.160 0.000 1.140 423 W HN 0.290 nan 8.180 nan 0.000 0.507 424 A N 0.187 123.411 122.820 0.673 0.000 1.933 424 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 424 A C 1.913 179.811 177.584 0.523 0.000 1.175 424 A CA 1.588 54.002 52.037 0.630 0.000 0.628 424 A CB -1.555 17.778 19.000 0.555 0.000 0.814 424 A HN 0.364 nan 8.150 nan 0.000 0.444 425 F N 1.222 121.383 119.950 0.352 0.000 2.134 425 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 425 F C 2.282 178.192 175.800 0.183 0.000 1.097 425 F CA 1.384 59.557 58.000 0.289 0.000 1.264 425 F CB -0.675 38.575 39.000 0.417 0.000 1.001 425 F HN 0.206 nan 8.300 nan 0.000 0.479 426 G N -0.063 108.804 108.800 0.113 0.000 2.440 426 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 426 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 426 G C 1.699 176.646 174.900 0.078 0.000 1.154 426 G CA 1.308 46.260 45.100 -0.246 0.000 0.767 426 G HN 0.346 nan 8.290 nan 0.000 0.552 427 V N 0.668 120.803 119.914 0.368 0.000 2.427 427 V HA -0.079 4.041 4.120 -0.000 0.000 0.248 427 V C 2.615 178.849 176.094 0.234 0.000 1.051 427 V CA 1.351 63.818 62.300 0.277 0.000 1.048 427 V CB -0.382 31.413 31.823 -0.047 0.000 0.666 427 V HN 0.341 nan 8.190 nan 0.000 0.456 428 L N -0.205 121.138 121.223 0.201 0.000 2.083 428 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 428 L C 2.154 179.005 176.870 -0.032 0.000 1.083 428 L CA 1.767 56.691 54.840 0.141 0.000 0.752 428 L CB -0.694 41.391 42.059 0.043 0.000 0.899 428 L HN 0.195 nan 8.230 nan 0.000 0.433 429 L N -2.125 118.969 121.223 -0.215 0.000 2.046 429 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 429 L C 2.412 179.274 176.870 -0.014 0.000 1.077 429 L CA 1.776 56.487 54.840 -0.215 0.000 0.747 429 L CB -0.609 41.288 42.059 -0.271 0.000 0.896 429 L HN 0.496 nan 8.230 nan 0.000 0.432 430 W N 1.246 122.508 121.300 -0.063 0.000 2.358 430 W HA -0.203 4.457 4.660 -0.000 0.000 0.303 430 W C 2.430 178.939 176.519 -0.017 0.000 1.208 430 W CA 1.645 58.993 57.345 0.005 0.000 1.274 430 W CB 0.044 29.562 29.460 0.095 0.000 1.138 430 W HN 0.112 nan 8.180 nan 0.000 0.515 431 E N -0.010 120.374 120.200 0.307 0.000 2.077 431 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 431 E C 2.082 178.666 176.600 -0.027 0.000 0.989 431 E CA 1.819 58.345 56.400 0.210 0.000 0.800 431 E CB -0.510 29.372 29.700 0.302 0.000 0.746 431 E HN 0.386 nan 8.360 nan 0.000 0.452 432 I N 1.072 121.595 120.570 -0.079 0.000 2.252 432 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 432 I C 2.541 178.450 176.117 -0.346 0.000 1.102 432 I CA 0.815 62.001 61.300 -0.190 0.000 1.385 432 I CB -0.265 37.632 38.000 -0.172 0.000 1.064 432 I HN 0.056 nan 8.210 nan 0.000 0.414 433 A N 0.440 123.073 122.820 -0.310 0.000 2.019 433 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 433 A C 2.195 179.540 177.584 -0.398 0.000 1.164 433 A CA 2.197 54.025 52.037 -0.349 0.000 0.644 433 A CB -0.954 17.872 19.000 -0.289 0.000 0.805 433 A HN 0.534 nan 8.150 nan 0.000 0.449 434 T N -6.842 107.438 114.554 -0.456 0.000 3.105 434 T HA 0.258 4.608 4.350 -0.000 0.000 0.253 434 T C 0.248 174.926 174.700 -0.036 0.000 1.047 434 T CA 0.168 62.060 62.100 -0.347 0.000 0.944 434 T CB -0.623 67.825 68.868 -0.701 0.000 1.016 434 T HN 0.527 nan 8.240 nan 0.000 0.544 435 Y N 1.063 121.276 120.300 -0.145 0.000 3.477 435 Y HA -0.106 4.444 4.550 -0.000 0.000 0.216 435 Y C 1.386 177.268 175.900 -0.031 0.000 1.296 435 Y CA 0.849 58.903 58.100 -0.078 0.000 1.535 435 Y CB -1.982 36.426 38.460 -0.086 0.000 1.482 435 Y HN 0.731 nan 8.280 nan 0.000 0.597 436 G N -0.934 107.913 108.800 0.078 0.000 2.130 436 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 436 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 436 G C 0.216 175.217 174.900 0.169 0.000 0.999 436 G CA -0.024 45.159 45.100 0.139 0.000 0.686 436 G HN 0.398 nan 8.290 nan 0.000 0.515 437 M N 0.759 120.448 119.600 0.147 0.000 2.202 437 M HA 0.395 4.875 4.480 -0.000 0.000 0.316 437 M C 0.916 177.452 176.300 0.394 0.000 1.138 437 M CA 0.048 55.484 55.300 0.228 0.000 1.151 437 M CB 0.798 33.511 32.600 0.190 0.000 1.422 437 M HN 0.125 nan 8.290 nan 0.000 0.471 438 S N 1.917 117.813 115.700 0.327 0.000 2.545 438 S HA 0.318 4.788 4.470 -0.000 0.000 0.275 438 S C -2.237 172.437 174.600 0.124 0.000 1.299 438 S CA -1.128 57.228 58.200 0.261 0.000 1.048 438 S CB 0.314 63.633 63.200 0.198 0.000 0.938 438 S HN 0.344 nan 8.310 nan 0.000 0.496 439 P HA 0.087 nan 4.420 nan 0.000 0.269 439 P C -0.757 176.273 177.300 -0.450 0.000 1.215 439 P CA -0.124 62.532 63.100 -0.740 0.000 0.780 439 P CB -0.099 31.072 31.700 -0.883 0.000 0.898 440 Y N -0.859 119.077 120.300 -0.606 0.000 2.981 440 Y HA -0.184 4.366 4.550 -0.000 0.000 0.204 440 Y C -1.402 174.410 175.900 -0.147 0.000 1.265 440 Y CA -0.434 57.485 58.100 -0.301 0.000 0.941 440 Y CB -2.295 36.023 38.460 -0.237 0.000 1.254 440 Y HN 0.377 nan 8.280 nan 0.000 0.469 441 P HA 0.109 nan 4.420 nan 0.000 0.264 441 P C 1.248 178.589 177.300 0.068 0.000 1.193 441 P CA 1.711 64.853 63.100 0.070 0.000 0.763 441 P CB 1.354 33.134 31.700 0.132 0.000 0.810 442 G N 3.401 112.237 108.800 0.060 0.000 2.320 442 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.242 442 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.242 442 G C 0.253 175.166 174.900 0.023 0.000 1.033 442 G CA -0.016 45.110 45.100 0.042 0.000 0.620 442 G HN 0.544 nan 8.290 nan 0.000 0.517 443 I N 3.429 124.012 120.570 0.022 0.000 2.529 443 I HA 0.279 4.449 4.170 -0.000 0.000 0.284 443 I C 0.354 176.461 176.117 -0.017 0.000 1.082 443 I CA -0.478 60.813 61.300 -0.016 0.000 1.406 443 I CB 0.707 38.688 38.000 -0.032 0.000 1.405 443 I HN 0.358 nan 8.210 nan 0.000 0.548 444 D N 6.723 127.105 120.400 -0.030 0.000 2.302 444 D HA 0.112 4.752 4.640 -0.000 0.000 0.248 444 D C 1.062 177.339 176.300 -0.038 0.000 1.094 444 D CA -0.511 53.478 54.000 -0.019 0.000 0.897 444 D CB 1.803 42.595 40.800 -0.012 0.000 1.200 444 D HN 0.451 nan 8.370 nan 0.000 0.429 445 L N 1.816 123.029 121.223 -0.018 0.000 2.034 445 L HA -0.331 4.009 4.340 -0.000 0.000 0.217 445 L C 2.618 179.471 176.870 -0.028 0.000 1.077 445 L CA 2.162 56.988 54.840 -0.023 0.000 0.769 445 L CB -0.994 41.079 42.059 0.023 0.000 0.890 445 L HN 0.521 nan 8.230 nan 0.000 0.435 446 S N -1.127 114.565 115.700 -0.013 0.000 2.440 446 S HA -0.193 4.277 4.470 -0.000 0.000 0.238 446 S C 1.759 176.348 174.600 -0.018 0.000 1.010 446 S CA 0.955 59.149 58.200 -0.010 0.000 0.972 446 S CB -0.244 62.952 63.200 -0.007 0.000 0.774 446 S HN 0.477 nan 8.310 nan 0.000 0.501 447 Q N 0.370 120.144 119.800 -0.044 0.000 2.384 447 Q HA 0.310 4.650 4.340 -0.000 0.000 0.207 447 Q C 2.257 178.203 176.000 -0.090 0.000 0.904 447 Q CA 0.260 56.027 55.803 -0.060 0.000 0.933 447 Q CB -0.428 28.258 28.738 -0.086 0.000 1.077 447 Q HN 0.513 nan 8.270 nan 0.000 0.522 448 V N 0.678 120.515 119.914 -0.129 0.000 2.255 448 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 448 V C 2.044 178.061 176.094 -0.128 0.000 1.051 448 V CA 2.078 64.237 62.300 -0.235 0.000 1.018 448 V CB -0.743 30.870 31.823 -0.350 0.000 0.641 448 V HN 0.294 nan 8.190 nan 0.000 0.445 449 Y N 1.080 121.306 120.300 -0.123 0.000 2.114 449 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 449 Y C 2.653 178.563 175.900 0.017 0.000 1.143 449 Y CA 2.377 60.450 58.100 -0.045 0.000 1.135 449 Y CB -0.241 38.189 38.460 -0.050 0.000 0.980 449 Y HN 0.373 nan 8.280 nan 0.000 0.499 450 E N 0.460 120.760 120.200 0.168 0.000 2.048 450 E HA -0.269 4.081 4.350 -0.000 0.000 0.202 450 E C 2.081 178.666 176.600 -0.026 0.000 1.021 450 E CA 2.400 58.846 56.400 0.077 0.000 0.825 450 E CB -0.805 28.916 29.700 0.037 0.000 0.756 450 E HN 0.587 nan 8.360 nan 0.000 0.454 451 L N -0.098 121.095 121.223 -0.050 0.000 2.013 451 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 451 L C 2.687 179.587 176.870 0.049 0.000 1.073 451 L CA 1.349 56.166 54.840 -0.039 0.000 0.753 451 L CB -0.486 41.493 42.059 -0.132 0.000 0.890 451 L HN 0.275 nan 8.230 nan 0.000 0.432 452 L N -0.810 120.428 121.223 0.025 0.000 2.083 452 L HA -0.223 4.116 4.340 -0.000 0.000 0.209 452 L C 2.554 179.443 176.870 0.032 0.000 1.083 452 L CA 1.213 56.130 54.840 0.129 0.000 0.752 452 L CB -0.501 41.634 42.059 0.126 0.000 0.899 452 L HN 0.301 nan 8.230 nan 0.000 0.433 453 E N 0.183 120.239 120.200 -0.241 0.000 2.153 453 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 453 E C 1.388 177.730 176.600 -0.431 0.000 0.988 453 E CA 0.756 56.739 56.400 -0.697 0.000 0.811 453 E CB 0.260 29.691 29.700 -0.448 0.000 0.746 453 E HN 0.259 nan 8.360 nan 0.000 0.466 454 K N 0.832 121.120 120.400 -0.187 0.000 2.522 454 K HA -0.027 4.293 4.320 -0.000 0.000 0.194 454 K C -0.319 176.257 176.600 -0.040 0.000 1.026 454 K CA 0.297 56.522 56.287 -0.104 0.000 1.119 454 K CB 0.207 32.681 32.500 -0.043 0.000 0.856 454 K HN 0.129 nan 8.250 nan 0.000 0.513 455 D N -0.523 119.851 120.400 -0.043 0.000 3.068 455 D HA -0.242 4.398 4.640 -0.000 0.000 0.218 455 D C -0.319 176.039 176.300 0.097 0.000 1.145 455 D CA 0.694 54.714 54.000 0.032 0.000 0.896 455 D CB -1.797 39.003 40.800 0.000 0.000 1.105 455 D HN 0.372 nan 8.370 nan 0.000 0.423 456 Y N 1.512 121.824 120.300 0.020 0.000 2.359 456 Y HA 0.383 4.933 4.550 -0.000 0.000 0.330 456 Y C 0.503 176.440 175.900 0.062 0.000 1.143 456 Y CA 0.272 58.395 58.100 0.038 0.000 1.318 456 Y CB 0.584 39.056 38.460 0.020 0.000 1.234 456 Y HN -0.159 nan 8.280 nan 0.000 0.522 457 R N 5.836 125.888 120.500 -0.747 0.000 2.668 457 R HA 0.318 4.658 4.340 -0.000 0.000 0.272 457 R C -0.899 174.982 176.300 -0.699 0.000 1.019 457 R CA -1.093 54.701 56.100 -0.510 0.000 0.894 457 R CB 1.828 32.058 30.300 -0.116 0.000 1.228 457 R HN 0.864 nan 8.270 nan 0.000 0.460 458 M N 1.254 120.497 119.600 -0.596 0.000 2.252 458 M HA -0.013 4.467 4.480 -0.000 0.000 0.329 458 M C 0.727 177.070 176.300 0.071 0.000 1.101 458 M CA 0.627 55.682 55.300 -0.408 0.000 1.117 458 M CB 0.190 32.296 32.600 -0.824 0.000 1.563 458 M HN 0.330 nan 8.290 nan 0.000 0.445 459 E N 1.946 122.218 120.200 0.119 0.000 2.318 459 E HA 0.194 4.544 4.350 -0.000 0.000 0.265 459 E C -0.541 176.068 176.600 0.015 0.000 1.069 459 E CA -0.435 56.031 56.400 0.110 0.000 0.893 459 E CB 0.748 30.464 29.700 0.026 0.000 1.076 459 E HN 0.419 nan 8.360 nan 0.000 0.414 460 R N 3.617 123.696 120.500 -0.702 0.000 2.485 460 R HA 0.032 4.372 4.340 -0.000 0.000 0.304 460 R C -1.959 174.149 176.300 -0.319 0.000 0.934 460 R CA -0.850 54.657 56.100 -0.988 0.000 1.102 460 R CB -0.115 29.452 30.300 -1.222 0.000 0.906 460 R HN 0.366 nan 8.270 nan 0.000 0.407 461 P HA -0.054 nan 4.420 nan 0.000 0.272 461 P C -1.062 176.133 177.300 -0.176 0.000 1.240 461 P CA -0.232 62.732 63.100 -0.226 0.000 0.791 461 P CB 0.482 31.920 31.700 -0.436 0.000 0.978 462 E N 0.867 120.987 120.200 -0.133 0.000 2.417 462 E HA 0.204 4.554 4.350 -0.000 0.000 0.261 462 E C 0.879 177.433 176.600 -0.077 0.000 1.000 462 E CA 0.630 56.977 56.400 -0.089 0.000 0.919 462 E CB -0.716 28.947 29.700 -0.061 0.000 0.955 462 E HN 0.731 nan 8.360 nan 0.000 0.455 463 G N 3.426 112.188 108.800 -0.065 0.000 2.179 463 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 463 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 463 G C 0.252 175.123 174.900 -0.048 0.000 0.977 463 G CA 0.076 45.151 45.100 -0.042 0.000 0.641 463 G HN 0.720 nan 8.290 nan 0.000 0.533 464 C N 3.727 122.979 119.300 -0.080 0.000 2.566 464 C HA 0.613 5.073 4.460 -0.000 0.000 0.393 464 C C -0.799 174.169 174.990 -0.036 0.000 1.309 464 C CA -1.750 57.228 59.018 -0.067 0.000 1.801 464 C CB 0.154 27.836 27.740 -0.097 0.000 2.493 464 C HN 0.476 nan 8.230 nan 0.000 0.575 465 P HA 0.204 nan 4.420 nan 0.000 0.269 465 P C 0.584 177.899 177.300 0.026 0.000 1.209 465 P CA 0.902 64.006 63.100 0.007 0.000 0.776 465 P CB 0.506 32.217 31.700 0.018 0.000 0.876 466 E N 2.851 123.063 120.200 0.021 0.000 2.070 466 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 466 E C 2.250 178.875 176.600 0.042 0.000 1.004 466 E CA 2.868 59.297 56.400 0.047 0.000 0.805 466 E CB -1.635 28.079 29.700 0.023 0.000 0.744 466 E HN 0.607 nan 8.360 nan 0.000 0.451 467 K N 0.349 120.747 120.400 -0.004 0.000 2.097 467 K HA 0.081 4.401 4.320 -0.000 0.000 0.206 467 K C 2.589 179.137 176.600 -0.087 0.000 1.049 467 K CA 1.425 57.680 56.287 -0.053 0.000 0.933 467 K CB -1.116 31.345 32.500 -0.066 0.000 0.717 467 K HN 0.369 nan 8.250 nan 0.000 0.442 468 V N -0.452 119.438 119.914 -0.039 0.000 2.307 468 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 468 V C 2.378 178.453 176.094 -0.031 0.000 1.045 468 V CA 1.806 64.086 62.300 -0.033 0.000 1.024 468 V CB -0.598 31.265 31.823 0.067 0.000 0.651 468 V HN 0.681 nan 8.190 nan 0.000 0.449 469 Y N 1.988 122.222 120.300 -0.109 0.000 2.224 469 Y HA -0.231 4.319 4.550 -0.000 0.000 0.289 469 Y C 2.559 178.357 175.900 -0.170 0.000 1.146 469 Y CA 2.054 60.077 58.100 -0.128 0.000 1.182 469 Y CB -0.708 37.709 38.460 -0.072 0.000 0.983 469 Y HN 0.381 nan 8.280 nan 0.000 0.524 470 E N 0.217 120.308 120.200 -0.182 0.000 2.153 470 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 470 E C 2.019 178.428 176.600 -0.318 0.000 0.988 470 E CA 1.415 57.662 56.400 -0.256 0.000 0.811 470 E CB -1.067 28.557 29.700 -0.127 0.000 0.746 470 E HN 0.528 nan 8.360 nan 0.000 0.466 471 L N -0.847 120.199 121.223 -0.295 0.000 2.109 471 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 471 L C 2.668 179.290 176.870 -0.414 0.000 1.086 471 L CA 1.720 56.384 54.840 -0.293 0.000 0.760 471 L CB -0.131 41.767 42.059 -0.268 0.000 0.910 471 L HN 0.399 nan 8.230 nan 0.000 0.437 472 M N -1.494 117.769 119.600 -0.561 0.000 2.108 472 M HA -0.244 4.236 4.480 -0.000 0.000 0.261 472 M C 2.289 177.788 176.300 -1.336 0.000 1.066 472 M CA 1.430 56.118 55.300 -1.020 0.000 1.107 472 M CB -0.154 31.850 32.600 -0.993 0.000 1.356 472 M HN 0.103 nan 8.290 nan 0.000 0.406 473 R N 0.115 120.063 120.500 -0.920 0.000 2.081 473 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 473 R C 2.104 178.184 176.300 -0.367 0.000 1.131 473 R CA 1.697 57.451 56.100 -0.576 0.000 0.960 473 R CB -1.336 28.673 30.300 -0.485 0.000 0.856 473 R HN 0.470 nan 8.270 nan 0.000 0.436 474 A N -0.647 121.964 122.820 -0.348 0.000 1.969 474 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 474 A C 2.405 179.862 177.584 -0.212 0.000 1.169 474 A CA 1.515 53.422 52.037 -0.216 0.000 0.635 474 A CB -0.792 18.095 19.000 -0.189 0.000 0.810 474 A HN 0.426 nan 8.150 nan 0.000 0.445 475 C N -2.328 116.756 119.300 -0.360 0.000 2.448 475 C HA -0.052 4.408 4.460 -0.000 0.000 0.280 475 C C 1.374 176.218 174.990 -0.245 0.000 1.398 475 C CA -0.245 58.586 59.018 -0.312 0.000 1.774 475 C CB -1.417 26.073 27.740 -0.416 0.000 1.888 475 C HN 0.814 nan 8.230 nan 0.000 0.519 476 W N 0.854 121.893 121.300 -0.436 0.000 3.305 476 W HA 0.298 4.958 4.660 -0.000 0.000 0.392 476 W C 0.495 176.945 176.519 -0.115 0.000 1.121 476 W CA -0.619 56.284 57.345 -0.735 0.000 1.909 476 W CB -1.112 27.837 29.460 -0.851 0.000 1.065 476 W HN 0.357 nan 8.180 nan 0.000 0.714 477 Q N 0.280 120.202 119.800 0.204 0.000 2.330 477 Q HA -0.115 4.225 4.340 -0.000 0.000 0.279 477 Q C 1.479 177.713 176.000 0.389 0.000 1.024 477 Q CA 0.166 56.118 55.803 0.248 0.000 0.900 477 Q CB 0.950 29.768 28.738 0.134 0.000 1.221 477 Q HN 0.352 nan 8.270 nan 0.000 0.396 478 W N 4.600 126.031 121.300 0.218 0.000 2.338 478 W HA -0.183 4.477 4.660 -0.000 0.000 0.304 478 W C 0.215 176.797 176.519 0.104 0.000 1.212 478 W CA 1.086 58.530 57.345 0.164 0.000 1.264 478 W CB 0.287 29.793 29.460 0.076 0.000 1.142 478 W HN 0.657 nan 8.180 nan 0.000 0.512 479 N N 1.360 120.180 118.700 0.201 0.000 2.408 479 N HA 0.019 4.759 4.740 -0.000 0.000 0.257 479 N C -1.451 174.078 175.510 0.032 0.000 1.064 479 N CA -1.130 51.970 53.050 0.083 0.000 0.952 479 N CB 1.563 40.130 38.487 0.133 0.000 1.093 479 N HN -0.198 nan 8.380 nan 0.000 0.490 480 P HA -0.202 nan 4.420 nan 0.000 0.217 480 P C 1.137 178.434 177.300 -0.004 0.000 1.148 480 P CA 1.289 64.380 63.100 -0.015 0.000 0.828 480 P CB 0.078 31.742 31.700 -0.060 0.000 0.783 481 S N -1.014 114.683 115.700 -0.005 0.000 2.447 481 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 481 S C 1.536 176.137 174.600 0.001 0.000 1.006 481 S CA 0.961 59.158 58.200 -0.005 0.000 0.957 481 S CB -0.916 62.282 63.200 -0.003 0.000 0.773 481 S HN 0.087 nan 8.310 nan 0.000 0.507 482 D N 1.391 121.801 120.400 0.017 0.000 2.347 482 D HA 0.105 4.745 4.640 -0.000 0.000 0.213 482 D C 0.490 176.790 176.300 0.000 0.000 0.985 482 D CA 0.250 54.260 54.000 0.017 0.000 0.879 482 D CB 0.047 40.874 40.800 0.045 0.000 0.919 482 D HN 0.492 nan 8.370 nan 0.000 0.526 483 R N 1.915 122.413 120.500 -0.003 0.000 2.490 483 R HA 0.210 4.550 4.340 -0.000 0.000 0.280 483 R C -2.127 174.125 176.300 -0.079 0.000 1.077 483 R CA -1.248 54.831 56.100 -0.034 0.000 1.065 483 R CB 0.428 30.721 30.300 -0.011 0.000 1.003 483 R HN 0.024 nan 8.270 nan 0.000 0.470 484 P HA -0.024 nan 4.420 nan 0.000 0.272 484 P C -0.555 176.633 177.300 -0.186 0.000 1.240 484 P CA -0.270 62.757 63.100 -0.123 0.000 0.791 484 P CB 0.822 32.449 31.700 -0.121 0.000 0.978 485 S N 0.018 115.632 115.700 -0.143 0.000 2.669 485 S HA 0.263 4.733 4.470 -0.000 0.000 0.270 485 S C 0.980 175.475 174.600 -0.176 0.000 1.225 485 S CA -0.406 57.699 58.200 -0.159 0.000 0.991 485 S CB 0.008 63.180 63.200 -0.045 0.000 0.987 485 S HN 0.222 nan 8.310 nan 0.000 0.552 486 F N 0.657 120.570 119.950 -0.062 0.000 2.365 486 F HA 0.105 4.632 4.527 -0.000 0.000 0.300 486 F C 2.641 178.417 175.800 -0.039 0.000 1.090 486 F CA 0.860 58.794 58.000 -0.110 0.000 1.408 486 F CB -1.063 37.844 39.000 -0.156 0.000 1.060 486 F HN 0.779 nan 8.300 nan 0.000 0.534 487 A N 0.615 123.525 122.820 0.150 0.000 1.877 487 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 487 A C 2.166 179.824 177.584 0.123 0.000 1.186 487 A CA 1.837 53.950 52.037 0.128 0.000 0.620 487 A CB -0.763 18.285 19.000 0.081 0.000 0.822 487 A HN 0.518 nan 8.150 nan 0.000 0.443 488 E N -0.241 119.995 120.200 0.060 0.000 2.208 488 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 488 E C 1.848 178.465 176.600 0.027 0.000 0.988 488 E CA 0.976 57.394 56.400 0.029 0.000 0.828 488 E CB -0.404 29.289 29.700 -0.012 0.000 0.763 488 E HN 0.652 nan 8.360 nan 0.000 0.478 489 I N 1.322 121.921 120.570 0.048 0.000 2.252 489 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 489 I C 2.719 178.973 176.117 0.229 0.000 1.102 489 I CA 1.523 62.873 61.300 0.083 0.000 1.385 489 I CB -0.345 37.703 38.000 0.080 0.000 1.064 489 I HN 0.168 nan 8.210 nan 0.000 0.414 490 H N 0.813 119.979 119.070 0.160 0.000 2.353 490 H HA -0.243 4.313 4.556 -0.000 0.000 0.300 490 H C 2.166 177.592 175.328 0.164 0.000 1.090 490 H CA 2.121 58.280 56.048 0.185 0.000 1.327 490 H CB -0.040 29.779 29.762 0.095 0.000 1.383 490 H HN 0.217 nan 8.280 nan 0.000 0.508 491 Q N 0.391 120.222 119.800 0.051 0.000 2.002 491 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 491 Q C 2.480 178.451 176.000 -0.049 0.000 0.988 491 Q CA 2.263 58.055 55.803 -0.018 0.000 0.843 491 Q CB -0.833 27.921 28.738 0.027 0.000 0.908 491 Q HN 0.550 nan 8.270 nan 0.000 0.420 492 A N -0.517 122.267 122.820 -0.059 0.000 1.917 492 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 492 A C 1.957 179.446 177.584 -0.158 0.000 1.182 492 A CA 1.775 53.727 52.037 -0.142 0.000 0.633 492 A CB -1.054 17.800 19.000 -0.243 0.000 0.819 492 A HN 0.509 nan 8.150 nan 0.000 0.448 493 F N -0.426 119.509 119.950 -0.025 0.000 2.146 493 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 493 F C 2.362 178.160 175.800 -0.003 0.000 1.096 493 F CA 1.591 59.592 58.000 0.001 0.000 1.275 493 F CB -0.520 38.483 39.000 0.007 0.000 1.008 493 F HN 0.286 nan 8.300 nan 0.000 0.480 494 E N 0.168 120.395 120.200 0.045 0.000 2.049 494 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 494 E C 2.154 178.834 176.600 0.133 0.000 1.007 494 E CA 2.328 58.739 56.400 0.019 0.000 0.809 494 E CB -0.729 28.884 29.700 -0.146 0.000 0.749 494 E HN 0.241 nan 8.360 nan 0.000 0.450 495 T N 0.419 115.011 114.554 0.063 0.000 2.622 495 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 495 T C 1.901 176.650 174.700 0.080 0.000 1.047 495 T CA 1.810 63.942 62.100 0.054 0.000 1.159 495 T CB -0.417 68.456 68.868 0.008 0.000 0.863 495 T HN 0.247 nan 8.240 nan 0.000 0.422 496 M N 0.206 119.854 119.600 0.080 0.000 2.267 496 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 496 M C 1.644 178.053 176.300 0.181 0.000 1.063 496 M CA 1.425 56.780 55.300 0.093 0.000 1.090 496 M CB -0.271 32.365 32.600 0.060 0.000 1.392 496 M HN 0.202 nan 8.290 nan 0.000 0.422 497 F N 1.789 121.787 119.950 0.080 0.000 2.583 497 F HA 0.006 4.533 4.527 -0.000 0.000 0.297 497 F C 1.411 177.238 175.800 0.046 0.000 1.131 497 F CA 1.079 59.131 58.000 0.086 0.000 1.467 497 F CB -1.115 37.947 39.000 0.103 0.000 1.097 497 F HN 0.257 nan 8.300 nan 0.000 0.586 498 Q N 1.264 121.070 119.800 0.010 0.000 2.352 498 Q HA 0.460 4.800 4.340 -0.000 0.000 0.260 498 Q C 0.459 176.388 176.000 -0.118 0.000 0.976 498 Q CA 0.285 56.046 55.803 -0.070 0.000 0.881 498 Q CB 0.081 28.811 28.738 -0.013 0.000 1.235 498 Q HN 0.551 nan 8.270 nan 0.000 0.419 499 E N 0.000 120.111 120.200 -0.148 0.000 2.725 499 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 499 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 499 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 499 E HN 0.000 nan 8.360 nan 0.000 0.440