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 1h9u_1_D DATA FIRST_RESID 299 DATA SEQUENCE MPVDRILEAE LAVXXXXXXX XXXXXXXXXX XXXXXXPVTN ICQAADKQLF DATA SEQUENCE TLVEWAKRIP HFSSLPLDDQ VILLRAGWNE LLIASFSHRS IDVRDGILLA DATA SEQUENCE TGLHVHRNSA HSAGVGAIFD RVLTELVSKM RDMRMDKTEL GCLRAIILFN DATA SEQUENCE PDAKGLSNPS EVEVLREKVY ASLETYCKQK YPEQQGRFAK LLLRLPALRS DATA SEQUENCE IGLKCLEHLF FFKLIGDTPI DTFL 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 299 M HA 0.000 nan 4.480 nan 0.000 0.227 299 M C 0.000 176.346 176.300 0.077 0.000 1.140 299 M CA 0.000 55.371 55.300 0.118 0.000 0.988 299 M CB 0.000 32.635 32.600 0.058 0.000 1.302 300 P HA 0.273 nan 4.420 nan 0.000 0.276 300 P C 0.960 178.283 177.300 0.038 0.000 1.235 300 P CA -0.182 62.947 63.100 0.048 0.000 0.772 300 P CB 1.453 33.175 31.700 0.038 0.000 0.871 301 V N 2.044 121.975 119.914 0.028 0.000 2.594 301 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 301 V C 2.769 178.846 176.094 -0.029 0.000 1.069 301 V CA 2.595 64.885 62.300 -0.017 0.000 1.082 301 V CB -1.952 29.822 31.823 -0.082 0.000 0.680 301 V HN 0.638 nan 8.190 nan 0.000 0.469 302 D N 0.377 120.778 120.400 0.002 0.000 2.117 302 D HA -0.264 4.376 4.640 -0.000 0.000 0.197 302 D C 2.216 178.520 176.300 0.006 0.000 0.987 302 D CA 1.576 55.581 54.000 0.008 0.000 0.829 302 D CB -0.439 nan 40.800 nan 0.000 0.961 302 D HN 0.379 nan 8.370 nan 0.000 0.460 303 R N -0.164 120.341 120.500 0.007 0.000 2.152 303 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 303 R C 2.157 178.453 176.300 -0.007 0.000 1.117 303 R CA 0.737 56.837 56.100 -0.000 0.000 0.981 303 R CB -0.360 29.939 30.300 -0.001 0.000 0.870 303 R HN 0.465 nan 8.270 nan 0.000 0.451 304 I N -0.147 120.424 120.570 0.001 0.000 2.277 304 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 304 I C 2.613 178.753 176.117 0.037 0.000 1.094 304 I CA 1.402 62.708 61.300 0.009 0.000 1.393 304 I CB -1.588 36.427 38.000 0.026 0.000 1.078 304 I HN 0.222 nan 8.210 nan 0.000 0.417 305 L N 0.464 121.695 121.223 0.013 0.000 2.081 305 L HA -0.189 4.150 4.340 -0.000 0.000 0.212 305 L C 2.364 179.257 176.870 0.038 0.000 1.080 305 L CA 2.376 57.228 54.840 0.019 0.000 0.754 305 L CB -1.732 40.324 42.059 -0.005 0.000 0.893 305 L HN 0.243 nan 8.230 nan 0.000 0.433 306 E N -0.297 119.921 120.200 0.029 0.000 2.152 306 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 306 E C 2.562 179.191 176.600 0.048 0.000 0.983 306 E CA 1.107 57.525 56.400 0.031 0.000 0.818 306 E CB -0.261 29.449 29.700 0.017 0.000 0.758 306 E HN 0.779 nan 8.360 nan 0.000 0.467 307 A N 1.329 124.180 122.820 0.052 0.000 1.902 307 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 307 A C 1.969 179.707 177.584 0.257 0.000 1.181 307 A CA 1.182 53.270 52.037 0.084 0.000 0.623 307 A CB -0.231 18.724 19.000 -0.075 0.000 0.818 307 A HN 0.060 nan 8.150 nan 0.000 0.443 308 E N 0.261 120.604 120.200 0.238 0.000 2.017 308 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 308 E C 2.100 178.747 176.600 0.079 0.000 0.997 308 E CA 1.249 57.747 56.400 0.165 0.000 0.804 308 E CB -0.600 29.146 29.700 0.078 0.000 0.757 308 E HN 0.668 nan 8.360 nan 0.000 0.448 309 L N 0.746 122.003 121.223 0.056 0.000 2.081 309 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 309 L C 2.520 179.416 176.870 0.044 0.000 1.080 309 L CA 1.160 56.020 54.840 0.033 0.000 0.754 309 L CB -0.680 41.396 42.059 0.030 0.000 0.893 309 L HN 0.061 nan 8.230 nan 0.000 0.433 310 A N -0.640 122.220 122.820 0.067 0.000 2.139 310 A HA -0.016 4.304 4.320 -0.000 0.000 0.221 310 A C 1.176 178.803 177.584 0.072 0.000 1.159 310 A CA 1.079 53.157 52.037 0.068 0.000 0.662 310 A CB -0.508 18.539 19.000 0.079 0.000 0.796 310 A HN 0.204 nan 8.150 nan 0.000 0.463 336 V N 1.362 121.135 119.914 -0.234 0.000 2.427 336 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 336 V C 2.407 178.380 176.094 -0.202 0.000 1.051 336 V CA 2.657 64.779 62.300 -0.298 0.000 1.048 336 V CB -0.950 30.520 31.823 -0.590 0.000 0.666 336 V HN 0.337 nan 8.190 nan 0.000 0.456 337 T N 0.311 114.768 114.554 -0.162 0.000 2.777 337 T HA -0.140 4.209 4.350 -0.000 0.000 0.266 337 T C 1.856 176.500 174.700 -0.092 0.000 1.040 337 T CA 1.478 63.513 62.100 -0.109 0.000 1.141 337 T CB -0.319 68.497 68.868 -0.086 0.000 0.868 337 T HN 0.432 nan 8.240 nan 0.000 0.444 338 N N 1.113 119.754 118.700 -0.098 0.000 2.142 338 N HA 0.071 4.811 4.740 -0.000 0.000 0.186 338 N C 1.905 177.359 175.510 -0.093 0.000 1.023 338 N CA 0.827 53.824 53.050 -0.089 0.000 0.852 338 N CB -0.318 38.115 38.487 -0.090 0.000 0.998 338 N HN 0.388 nan 8.380 nan 0.000 0.424 339 I N 0.511 121.015 120.570 -0.109 0.000 2.179 339 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 339 I C 2.110 178.188 176.117 -0.064 0.000 1.088 339 I CA 0.805 62.040 61.300 -0.109 0.000 1.357 339 I CB -0.279 37.648 38.000 -0.122 0.000 1.051 339 I HN 0.125 nan 8.210 nan 0.000 0.409 340 C N 0.311 119.579 119.300 -0.054 0.000 2.425 340 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 340 C C 2.804 177.781 174.990 -0.021 0.000 1.280 340 C CA 0.720 59.727 59.018 -0.018 0.000 1.744 340 C CB -1.094 26.632 27.740 -0.023 0.000 1.989 340 C HN 0.522 nan 8.230 nan 0.000 0.491 341 Q N 0.588 120.363 119.800 -0.041 0.000 2.167 341 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 341 Q C 2.484 178.462 176.000 -0.037 0.000 0.970 341 Q CA 1.472 57.250 55.803 -0.042 0.000 0.855 341 Q CB -0.252 28.454 28.738 -0.054 0.000 0.911 341 Q HN 0.760 nan 8.270 nan 0.000 0.438 342 A N 1.355 124.151 122.820 -0.040 0.000 1.855 342 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 342 A C 2.346 179.935 177.584 0.008 0.000 1.191 342 A CA 1.527 53.543 52.037 -0.034 0.000 0.613 342 A CB -0.844 18.118 19.000 -0.063 0.000 0.829 342 A HN 0.380 nan 8.150 nan 0.000 0.442 343 A N 0.025 122.865 122.820 0.033 0.000 1.908 343 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 343 A C 1.803 179.433 177.584 0.076 0.000 1.181 343 A CA 2.156 54.252 52.037 0.099 0.000 0.627 343 A CB -0.746 18.345 19.000 0.153 0.000 0.818 343 A HN 0.471 nan 8.150 nan 0.000 0.445 344 D N -0.551 119.869 120.400 0.034 0.000 2.087 344 D HA -0.181 4.459 4.640 -0.000 0.000 0.192 344 D C 1.901 178.234 176.300 0.055 0.000 0.993 344 D CA 1.680 55.696 54.000 0.026 0.000 0.828 344 D CB -0.324 40.474 40.800 -0.003 0.000 0.968 344 D HN 0.562 nan 8.370 nan 0.000 0.448 345 K N 0.200 120.609 120.400 0.016 0.000 2.089 345 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 345 K C 1.981 178.633 176.600 0.087 0.000 1.048 345 K CA 1.264 57.556 56.287 0.008 0.000 0.926 345 K CB 0.127 32.605 32.500 -0.036 0.000 0.714 345 K HN 0.054 nan 8.250 nan 0.000 0.448 346 Q N 0.300 120.146 119.800 0.076 0.000 2.167 346 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 346 Q C 2.189 178.255 176.000 0.109 0.000 0.970 346 Q CA 1.027 56.879 55.803 0.082 0.000 0.855 346 Q CB -0.022 28.755 28.738 0.065 0.000 0.911 346 Q HN 0.414 nan 8.270 nan 0.000 0.438 347 L N -0.706 120.589 121.223 0.120 0.000 2.156 347 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 347 L C 2.127 179.066 176.870 0.115 0.000 1.095 347 L CA 0.419 55.318 54.840 0.098 0.000 0.770 347 L CB -0.410 41.667 42.059 0.030 0.000 0.914 347 L HN 0.093 nan 8.230 nan 0.000 0.439 348 F N 0.984 120.936 119.950 0.002 0.000 2.287 348 F HA -0.247 4.280 4.527 -0.000 0.000 0.301 348 F C 2.106 177.919 175.800 0.022 0.000 1.069 348 F CA 1.744 59.747 58.000 0.004 0.000 1.372 348 F CB 0.043 39.042 39.000 -0.001 0.000 1.056 348 F HN 0.137 nan 8.300 nan 0.000 0.523 349 T N -3.325 111.313 114.554 0.141 0.000 3.275 349 T HA 0.119 4.469 4.350 -0.000 0.000 0.298 349 T C 1.263 176.026 174.700 0.106 0.000 0.988 349 T CA 0.035 62.188 62.100 0.089 0.000 0.936 349 T CB -0.486 68.478 68.868 0.159 0.000 1.159 349 T HN 0.148 nan 8.240 nan 0.000 0.519 350 L N 1.534 122.819 121.223 0.102 0.000 2.093 350 L HA 0.198 4.538 4.340 -0.000 0.000 0.208 350 L C 2.348 179.329 176.870 0.186 0.000 1.085 350 L CA 1.442 56.374 54.840 0.154 0.000 0.755 350 L CB -0.645 41.489 42.059 0.125 0.000 0.904 350 L HN 0.247 nan 8.230 nan 0.000 0.435 351 V N -0.272 119.701 119.914 0.098 0.000 2.407 351 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 351 V C 2.611 178.745 176.094 0.066 0.000 1.055 351 V CA 1.633 63.981 62.300 0.080 0.000 1.049 351 V CB -0.560 31.294 31.823 0.051 0.000 0.662 351 V HN 0.463 nan 8.190 nan 0.000 0.455 352 E N -0.943 119.297 120.200 0.066 0.000 2.058 352 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 352 E C 1.863 178.501 176.600 0.063 0.000 0.997 352 E CA 1.904 58.339 56.400 0.057 0.000 0.801 352 E CB -0.376 29.362 29.700 0.064 0.000 0.746 352 E HN 0.833 nan 8.360 nan 0.000 0.450 353 W N 1.801 123.071 121.300 -0.051 0.000 2.335 353 W HA -0.204 4.456 4.660 -0.000 0.000 0.311 353 W C 2.406 178.847 176.519 -0.130 0.000 1.213 353 W CA 2.513 59.812 57.345 -0.076 0.000 1.274 353 W CB -0.497 28.913 29.460 -0.083 0.000 1.148 353 W HN 0.048 nan 8.180 nan 0.000 0.498 354 A N 0.787 123.367 122.820 -0.400 0.000 1.883 354 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 354 A C 1.968 179.213 177.584 -0.566 0.000 1.186 354 A CA 2.087 53.553 52.037 -0.952 0.000 0.624 354 A CB -0.884 17.575 19.000 -0.902 0.000 0.822 354 A HN 0.399 nan 8.150 nan 0.000 0.444 355 K N -0.842 119.470 120.400 -0.147 0.000 2.360 355 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 355 K C 1.949 178.516 176.600 -0.055 0.000 1.046 355 K CA 0.962 57.277 56.287 0.047 0.000 0.940 355 K CB -0.113 32.420 32.500 0.055 0.000 0.748 355 K HN 0.361 nan 8.250 nan 0.000 0.465 356 R N 0.276 120.652 120.500 -0.207 0.000 2.280 356 R HA 0.088 4.428 4.340 -0.000 0.000 0.195 356 R C -0.021 176.147 176.300 -0.220 0.000 0.935 356 R CA -0.014 55.973 56.100 -0.188 0.000 1.033 356 R CB 0.204 30.393 30.300 -0.186 0.000 0.964 356 R HN 0.006 nan 8.270 nan 0.000 0.489 357 I N 1.652 122.025 120.570 -0.329 0.000 2.471 357 I HA 0.067 4.236 4.170 -0.000 0.000 0.286 357 I C -1.463 174.674 176.117 0.034 0.000 1.079 357 I CA -2.096 59.075 61.300 -0.215 0.000 1.398 357 I CB 0.883 38.646 38.000 -0.396 0.000 1.403 357 I HN -0.141 nan 8.210 nan 0.000 0.530 358 P HA -0.286 nan 4.420 nan 0.000 0.221 358 P C 0.473 177.745 177.300 -0.047 0.000 0.967 358 P CA 2.089 65.222 63.100 0.055 0.000 1.038 358 P CB -0.041 31.807 31.700 0.246 0.000 0.731 359 H N -4.676 114.472 119.070 0.129 0.000 2.592 359 H HA 0.241 4.797 4.556 -0.000 0.000 0.279 359 H C 1.107 176.514 175.328 0.130 0.000 1.089 359 H CA -0.439 55.648 56.048 0.065 0.000 1.150 359 H CB -0.762 28.971 29.762 -0.048 0.000 1.575 359 H HN 0.080 nan 8.280 nan 0.000 0.547 360 F N 1.409 121.506 119.950 0.246 0.000 2.126 360 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 360 F C 1.970 177.829 175.800 0.099 0.000 1.096 360 F CA 1.374 59.515 58.000 0.235 0.000 1.255 360 F CB -0.115 38.945 39.000 0.100 0.000 0.997 360 F HN 0.013 nan 8.300 nan 0.000 0.479 361 S N -0.528 115.182 115.700 0.016 0.000 2.442 361 S HA -0.164 4.306 4.470 -0.000 0.000 0.236 361 S C 2.123 176.645 174.600 -0.129 0.000 1.007 361 S CA 1.136 59.280 58.200 -0.093 0.000 0.965 361 S CB -0.643 62.555 63.200 -0.003 0.000 0.773 361 S HN 0.610 nan 8.310 nan 0.000 0.504 362 S N 0.752 116.401 115.700 -0.086 0.000 2.496 362 S HA 0.189 4.659 4.470 -0.000 0.000 0.224 362 S C 0.567 175.107 174.600 -0.100 0.000 0.996 362 S CA -0.134 58.025 58.200 -0.068 0.000 0.927 362 S CB -0.471 62.721 63.200 -0.012 0.000 0.774 362 S HN 0.327 nan 8.310 nan 0.000 0.524 363 L N 2.250 123.373 121.223 -0.167 0.000 2.439 363 L HA 0.336 4.675 4.340 -0.000 0.000 0.269 363 L C -2.293 174.475 176.870 -0.168 0.000 1.179 363 L CA -2.258 52.480 54.840 -0.169 0.000 0.828 363 L CB -0.083 41.843 42.059 -0.222 0.000 1.106 363 L HN 0.015 nan 8.230 nan 0.000 0.467 364 P HA -0.067 nan 4.420 nan 0.000 0.264 364 P C 0.765 178.003 177.300 -0.103 0.000 1.179 364 P CA 0.179 63.230 63.100 -0.082 0.000 0.763 364 P CB 0.458 32.128 31.700 -0.050 0.000 0.806 365 L N 1.729 122.903 121.223 -0.081 0.000 2.043 365 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 365 L C 1.733 178.580 176.870 -0.039 0.000 1.075 365 L CA 1.689 56.487 54.840 -0.070 0.000 0.752 365 L CB -0.731 41.305 42.059 -0.039 0.000 0.891 365 L HN 0.450 nan 8.230 nan 0.000 0.432 366 D N -0.003 120.384 120.400 -0.022 0.000 2.144 366 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 366 D C 1.616 177.925 176.300 0.015 0.000 0.984 366 D CA 1.433 55.434 54.000 0.003 0.000 0.834 366 D CB -0.197 40.606 40.800 0.004 0.000 0.955 366 D HN 0.386 nan 8.370 nan 0.000 0.465 367 D N 0.515 120.911 120.400 -0.006 0.000 2.224 367 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 367 D C 2.137 178.460 176.300 0.039 0.000 0.965 367 D CA 0.563 54.573 54.000 0.016 0.000 0.852 367 D CB -0.049 40.745 40.800 -0.010 0.000 0.947 367 D HN 0.260 nan 8.370 nan 0.000 0.494 368 Q N -0.072 119.701 119.800 -0.044 0.000 2.046 368 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 368 Q C 2.394 178.545 176.000 0.253 0.000 0.975 368 Q CA 1.454 57.255 55.803 -0.004 0.000 0.836 368 Q CB 0.040 28.621 28.738 -0.261 0.000 0.896 368 Q HN 0.315 nan 8.270 nan 0.000 0.428 369 V N -0.972 119.028 119.914 0.144 0.000 2.295 369 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 369 V C 2.110 178.298 176.094 0.156 0.000 1.049 369 V CA 1.588 63.975 62.300 0.145 0.000 1.024 369 V CB -0.908 30.965 31.823 0.084 0.000 0.648 369 V HN 0.287 nan 8.190 nan 0.000 0.447 370 I N 0.080 120.729 120.570 0.133 0.000 2.208 370 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 370 I C 2.663 178.882 176.117 0.171 0.000 1.097 370 I CA 2.000 63.380 61.300 0.133 0.000 1.363 370 I CB -0.352 37.712 38.000 0.106 0.000 1.051 370 I HN 0.289 nan 8.210 nan 0.000 0.413 371 L N -0.415 120.940 121.223 0.221 0.000 2.046 371 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 371 L C 2.512 179.513 176.870 0.218 0.000 1.077 371 L CA 0.994 55.983 54.840 0.247 0.000 0.747 371 L CB -0.455 41.832 42.059 0.380 0.000 0.896 371 L HN 0.239 nan 8.230 nan 0.000 0.432 372 L N -0.508 120.861 121.223 0.244 0.000 2.093 372 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 372 L C 2.700 179.726 176.870 0.261 0.000 1.085 372 L CA 1.454 56.424 54.840 0.216 0.000 0.755 372 L CB -0.791 41.393 42.059 0.208 0.000 0.904 372 L HN 0.134 nan 8.230 nan 0.000 0.435 373 R N -0.259 120.382 120.500 0.234 0.000 2.096 373 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 373 R C 2.013 178.518 176.300 0.342 0.000 1.127 373 R CA 1.495 57.758 56.100 0.271 0.000 0.968 373 R CB -0.523 29.882 30.300 0.175 0.000 0.861 373 R HN 0.372 nan 8.270 nan 0.000 0.440 374 A N -1.187 121.764 122.820 0.218 0.000 2.021 374 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 374 A C 1.906 179.529 177.584 0.064 0.000 1.163 374 A CA 1.286 53.411 52.037 0.147 0.000 0.676 374 A CB -0.175 18.894 19.000 0.115 0.000 0.818 374 A HN 0.433 nan 8.150 nan 0.000 0.453 375 G N -1.356 107.490 108.800 0.076 0.000 3.192 375 G HA2 0.092 4.052 3.960 -0.000 0.000 0.239 375 G HA3 0.092 4.052 3.960 -0.000 0.000 0.239 375 G C 1.214 176.048 174.900 -0.110 0.000 1.084 375 G CA 0.467 45.546 45.100 -0.035 0.000 0.784 375 G HN 0.703 nan 8.290 nan 0.000 0.540 376 W N 3.051 124.351 121.300 -0.001 0.000 2.304 376 W HA -0.260 4.400 4.660 -0.000 0.000 0.315 376 W C 1.511 178.004 176.519 -0.042 0.000 1.233 376 W CA 1.449 58.781 57.345 -0.022 0.000 1.261 376 W CB -0.957 28.503 29.460 -0.000 0.000 1.150 376 W HN 0.339 nan 8.180 nan 0.000 0.494 377 N N 1.122 118.879 118.700 -1.572 0.000 2.250 377 N HA -0.186 4.554 4.740 -0.000 0.000 0.181 377 N C 1.524 176.676 175.510 -0.598 0.000 1.017 377 N CA 1.556 53.809 53.050 -1.330 0.000 0.866 377 N CB -1.012 36.359 38.487 -1.860 0.000 0.985 377 N HN 0.402 nan 8.380 nan 0.000 0.429 378 E N 0.902 120.812 120.200 -0.483 0.000 2.051 378 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 378 E C 2.190 178.612 176.600 -0.297 0.000 0.991 378 E CA 0.850 57.059 56.400 -0.319 0.000 0.799 378 E CB -0.074 29.485 29.700 -0.235 0.000 0.748 378 E HN 0.298 nan 8.360 nan 0.000 0.449 379 L N 0.784 121.840 121.223 -0.278 0.000 1.971 379 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 379 L C 2.568 179.251 176.870 -0.313 0.000 1.072 379 L CA 1.245 55.905 54.840 -0.300 0.000 0.758 379 L CB -0.523 41.355 42.059 -0.301 0.000 0.889 379 L HN 0.231 nan 8.230 nan 0.000 0.433 380 L N -0.568 120.516 121.223 -0.231 0.000 2.042 380 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 380 L C 2.525 179.269 176.870 -0.210 0.000 1.076 380 L CA 1.437 56.197 54.840 -0.134 0.000 0.749 380 L CB -0.501 41.586 42.059 0.046 0.000 0.893 380 L HN 0.308 nan 8.230 nan 0.000 0.432 381 I N -0.021 120.352 120.570 -0.329 0.000 2.361 381 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 381 I C 2.710 178.324 176.117 -0.839 0.000 1.133 381 I CA 1.137 62.024 61.300 -0.687 0.000 1.413 381 I CB -0.335 37.401 38.000 -0.440 0.000 1.073 381 I HN 0.216 nan 8.210 nan 0.000 0.424 382 A N -0.659 121.871 122.820 -0.483 0.000 1.930 382 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 382 A C 2.454 179.857 177.584 -0.301 0.000 1.176 382 A CA 1.697 53.517 52.037 -0.362 0.000 0.632 382 A CB -0.505 18.343 19.000 -0.253 0.000 0.819 382 A HN 0.342 nan 8.150 nan 0.000 0.445 383 S N -0.399 115.123 115.700 -0.296 0.000 2.345 383 S HA -0.130 4.340 4.470 -0.000 0.000 0.220 383 S C 1.811 176.354 174.600 -0.095 0.000 1.031 383 S CA 1.795 59.874 58.200 -0.203 0.000 0.996 383 S CB -0.544 62.525 63.200 -0.218 0.000 0.882 383 S HN 0.825 nan 8.310 nan 0.000 0.445 384 F N 1.620 121.518 119.950 -0.087 0.000 2.234 384 F HA 0.198 4.725 4.527 -0.000 0.000 0.299 384 F C 2.155 177.932 175.800 -0.038 0.000 1.087 384 F CA 1.135 59.100 58.000 -0.059 0.000 1.340 384 F CB -1.296 37.673 39.000 -0.053 0.000 1.031 384 F HN 0.093 nan 8.300 nan 0.000 0.500 385 S N 0.133 115.630 115.700 -0.339 0.000 2.348 385 S HA -0.237 4.232 4.470 -0.000 0.000 0.221 385 S C 2.018 176.640 174.600 0.037 0.000 1.033 385 S CA 1.434 59.541 58.200 -0.156 0.000 1.010 385 S CB -0.801 62.178 63.200 -0.368 0.000 0.891 385 S HN 0.651 nan 8.310 nan 0.000 0.442 386 H N 2.004 121.009 119.070 -0.108 0.000 2.319 386 H HA 0.023 4.579 4.556 -0.000 0.000 0.299 386 H C 2.239 177.563 175.328 -0.007 0.000 1.092 386 H CA 1.915 57.928 56.048 -0.057 0.000 1.302 386 H CB -0.447 29.272 29.762 -0.073 0.000 1.373 386 H HN 0.234 nan 8.280 nan 0.000 0.497 387 R N 0.209 120.809 120.500 0.166 0.000 2.249 387 R HA -0.057 4.282 4.340 -0.000 0.000 0.230 387 R C 1.179 177.565 176.300 0.142 0.000 1.121 387 R CA 1.284 57.442 56.100 0.097 0.000 0.997 387 R CB 0.025 30.350 30.300 0.042 0.000 0.867 387 R HN 0.201 nan 8.270 nan 0.000 0.465 388 S N 0.259 116.058 115.700 0.166 0.000 2.577 388 S HA 0.166 4.636 4.470 -0.000 0.000 0.219 388 S C 1.383 176.050 174.600 0.113 0.000 0.962 388 S CA -0.322 57.965 58.200 0.146 0.000 0.921 388 S CB 0.163 63.460 63.200 0.163 0.000 0.789 388 S HN 0.285 nan 8.310 nan 0.000 0.497 389 I N 1.551 122.188 120.570 0.112 0.000 2.399 389 I HA -0.187 3.983 4.170 -0.000 0.000 0.254 389 I C 1.685 177.839 176.117 0.061 0.000 1.146 389 I CA 1.319 62.656 61.300 0.062 0.000 1.412 389 I CB 0.022 38.047 38.000 0.041 0.000 1.076 389 I HN 0.264 nan 8.210 nan 0.000 0.432 390 D N 0.701 121.152 120.400 0.085 0.000 2.615 390 D HA 0.140 4.780 4.640 -0.000 0.000 0.236 390 D C -0.548 175.805 176.300 0.089 0.000 1.233 390 D CA 0.091 54.138 54.000 0.077 0.000 0.829 390 D CB 0.471 41.319 40.800 0.080 0.000 1.024 390 D HN -0.061 nan 8.370 nan 0.000 0.490 391 V N 1.060 121.029 119.914 0.091 0.000 2.459 391 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 391 V C 0.853 176.996 176.094 0.081 0.000 1.029 391 V CA -0.930 61.422 62.300 0.086 0.000 0.874 391 V CB 1.375 33.262 31.823 0.106 0.000 0.985 391 V HN 0.256 nan 8.190 nan 0.000 0.438 392 R N 2.576 123.123 120.500 0.078 0.000 2.399 392 R HA 0.145 4.485 4.340 -0.000 0.000 0.324 392 R C 0.478 176.876 176.300 0.162 0.000 1.030 392 R CA 0.085 56.227 56.100 0.069 0.000 0.984 392 R CB -1.128 nan 30.300 nan 0.000 0.961 392 R HN 0.899 nan 8.270 nan 0.000 0.433 393 D N 0.920 121.401 120.400 0.134 0.000 2.779 393 D HA -0.150 4.490 4.640 -0.000 0.000 0.223 393 D C 0.483 176.993 176.300 0.350 0.000 1.227 393 D CA 2.182 56.297 54.000 0.192 0.000 0.653 393 D CB -0.897 39.990 40.800 0.145 0.000 0.973 393 D HN 1.077 nan 8.370 nan 0.000 0.402 394 G N -0.913 108.039 108.800 0.254 0.000 2.554 394 G HA2 0.567 4.527 3.960 -0.000 0.000 0.306 394 G HA3 0.567 4.527 3.960 -0.000 0.000 0.306 394 G C -1.469 173.504 174.900 0.123 0.000 1.320 394 G CA -0.743 44.480 45.100 0.206 0.000 0.800 394 G HN 0.128 nan 8.290 nan 0.000 0.481 395 I N -0.318 120.327 120.570 0.125 0.000 2.569 395 I HA 0.598 4.768 4.170 -0.000 0.000 0.296 395 I C -1.044 175.115 176.117 0.070 0.000 1.028 395 I CA -1.007 60.335 61.300 0.071 0.000 1.082 395 I CB 2.118 40.100 38.000 -0.030 0.000 1.264 395 I HN 0.402 nan 8.210 nan 0.000 0.429 396 L N 7.715 128.985 121.223 0.077 0.000 2.297 396 L HA 0.526 4.865 4.340 -0.000 0.000 0.277 396 L C -0.855 175.988 176.870 -0.044 0.000 1.040 396 L CA -0.079 54.776 54.840 0.024 0.000 0.867 396 L CB 0.101 42.193 42.059 0.055 0.000 1.244 396 L HN 0.423 nan 8.230 nan 0.000 0.433 397 L N 3.897 125.054 121.223 -0.110 0.000 2.492 397 L HA 0.120 4.459 4.340 -0.000 0.000 0.280 397 L C 1.733 178.559 176.870 -0.073 0.000 1.240 397 L CA 0.311 55.081 54.840 -0.116 0.000 0.831 397 L CB 0.328 42.309 42.059 -0.130 0.000 1.100 397 L HN 0.802 nan 8.230 nan 0.000 0.505 398 A N 0.961 123.754 122.820 -0.044 0.000 2.216 398 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 398 A C 1.882 179.437 177.584 -0.050 0.000 1.160 398 A CA 1.400 53.419 52.037 -0.030 0.000 0.725 398 A CB -0.480 18.517 19.000 -0.006 0.000 0.784 398 A HN 0.854 nan 8.150 nan 0.000 0.472 399 T N -1.915 112.598 114.554 -0.069 0.000 3.081 399 T HA 0.368 4.718 4.350 -0.000 0.000 0.250 399 T C 1.448 176.094 174.700 -0.089 0.000 1.100 399 T CA 1.325 63.380 62.100 -0.075 0.000 1.038 399 T CB -0.073 68.748 68.868 -0.077 0.000 0.962 399 T HN 1.229 nan 8.240 nan 0.000 0.516 400 G N 0.892 109.626 108.800 -0.111 0.000 2.284 400 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.230 400 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.230 400 G C 0.140 174.907 174.900 -0.222 0.000 1.021 400 G CA -0.036 44.978 45.100 -0.143 0.000 0.619 400 G HN 0.504 nan 8.290 nan 0.000 0.510 401 L N 0.748 121.864 121.223 -0.179 0.000 2.472 401 L HA 0.567 4.907 4.340 -0.000 0.000 0.260 401 L C 0.963 177.695 176.870 -0.231 0.000 1.209 401 L CA -0.606 54.126 54.840 -0.179 0.000 0.817 401 L CB 0.466 42.464 42.059 -0.101 0.000 1.106 401 L HN 0.306 nan 8.230 nan 0.000 0.479 402 H N -0.636 118.380 119.070 -0.090 0.000 2.595 402 H HA 0.662 5.218 4.556 -0.000 0.000 0.346 402 H C -1.030 174.171 175.328 -0.212 0.000 1.181 402 H CA -0.767 55.173 56.048 -0.179 0.000 1.242 402 H CB 2.142 31.777 29.762 -0.213 0.000 1.652 402 H HN 0.169 nan 8.280 nan 0.000 0.548 403 V N 2.685 122.512 119.914 -0.146 0.000 2.610 403 V HA 0.138 4.258 4.120 -0.000 0.000 0.298 403 V C -0.767 175.183 176.094 -0.240 0.000 1.067 403 V CA -0.843 61.357 62.300 -0.167 0.000 0.894 403 V CB 1.254 32.999 31.823 -0.129 0.000 1.015 403 V HN 0.776 nan 8.190 nan 0.000 0.432 404 H N 2.934 121.974 119.070 -0.049 0.000 2.502 404 H HA 0.431 4.987 4.556 -0.000 0.000 0.338 404 H C 1.078 176.335 175.328 -0.119 0.000 1.155 404 H CA -0.559 55.485 56.048 -0.007 0.000 1.237 404 H CB 2.192 31.944 29.762 -0.017 0.000 1.534 404 H HN 0.569 nan 8.280 nan 0.000 0.523 405 R N 1.519 122.159 120.500 0.232 0.000 2.208 405 R HA -0.289 4.051 4.340 -0.000 0.000 0.262 405 R C 0.954 177.317 176.300 0.105 0.000 1.166 405 R CA 2.273 58.504 56.100 0.217 0.000 0.987 405 R CB 0.027 30.503 30.300 0.294 0.000 0.887 405 R HN 0.535 nan 8.270 nan 0.000 0.459 406 N N -0.565 118.162 118.700 0.045 0.000 2.080 406 N HA -0.073 4.667 4.740 -0.000 0.000 0.189 406 N C 1.667 177.171 175.510 -0.010 0.000 1.036 406 N CA 1.852 54.909 53.050 0.011 0.000 0.846 406 N CB -0.069 38.413 38.487 -0.009 0.000 1.015 406 N HN 0.090 nan 8.380 nan 0.000 0.423 407 S N 0.280 115.943 115.700 -0.062 0.000 2.370 407 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 407 S C 2.048 176.546 174.600 -0.169 0.000 1.033 407 S CA 1.161 59.300 58.200 -0.102 0.000 1.011 407 S CB -0.574 62.556 63.200 -0.116 0.000 0.852 407 S HN 0.510 nan 8.310 nan 0.000 0.457 408 A N 1.560 124.171 122.820 -0.347 0.000 1.883 408 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 408 A C 1.847 179.311 177.584 -0.200 0.000 1.186 408 A CA 2.009 53.772 52.037 -0.458 0.000 0.624 408 A CB -1.044 17.273 19.000 -1.138 0.000 0.822 408 A HN 0.546 nan 8.150 nan 0.000 0.444 409 H N -0.819 118.171 119.070 -0.133 0.000 2.353 409 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 409 H C 2.632 177.949 175.328 -0.017 0.000 1.090 409 H CA 1.768 57.798 56.048 -0.029 0.000 1.327 409 H CB -0.156 29.600 29.762 -0.010 0.000 1.383 409 H HN 0.526 nan 8.280 nan 0.000 0.508 410 S N -0.195 115.550 115.700 0.075 0.000 2.399 410 S HA -0.132 4.337 4.470 -0.000 0.000 0.231 410 S C 2.172 176.783 174.600 0.019 0.000 1.022 410 S CA 0.878 59.098 58.200 0.034 0.000 0.983 410 S CB -0.333 62.869 63.200 0.004 0.000 0.803 410 S HN 0.498 nan 8.310 nan 0.000 0.480 411 A N -0.457 122.359 122.820 -0.007 0.000 2.238 411 A HA 0.501 4.821 4.320 -0.000 0.000 0.208 411 A C 1.691 179.352 177.584 0.128 0.000 1.177 411 A CA 0.901 52.942 52.037 0.006 0.000 0.804 411 A CB -0.943 18.003 19.000 -0.090 0.000 0.823 411 A HN 1.377 nan 8.150 nan 0.000 0.482 412 G N -1.556 107.314 108.800 0.116 0.000 2.175 412 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.244 412 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.244 412 G C 0.715 175.750 174.900 0.225 0.000 0.982 412 G CA 0.690 45.900 45.100 0.183 0.000 0.641 412 G HN 1.666 nan 8.290 nan 0.000 0.527 413 V N -1.299 118.711 119.914 0.160 0.000 2.982 413 V HA 0.727 4.847 4.120 -0.000 0.000 0.368 413 V C 1.759 177.844 176.094 -0.016 0.000 1.350 413 V CA 0.966 63.370 62.300 0.173 0.000 1.251 413 V CB -0.060 31.869 31.823 0.177 0.000 1.284 413 V HN 0.759 nan 8.190 nan 0.000 0.533 414 G N 1.344 110.017 108.800 -0.211 0.000 2.453 414 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 414 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 414 G C 1.612 176.320 174.900 -0.321 0.000 1.201 414 G CA 1.263 45.936 45.100 -0.712 0.000 0.784 414 G HN 0.883 nan 8.290 nan 0.000 0.545 415 A N 0.649 123.403 122.820 -0.110 0.000 1.873 415 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 415 A C 2.419 180.023 177.584 0.033 0.000 1.193 415 A CA 1.664 53.710 52.037 0.015 0.000 0.629 415 A CB -0.505 18.527 19.000 0.054 0.000 0.826 415 A HN 0.441 nan 8.150 nan 0.000 0.447 416 I N -2.296 118.283 120.570 0.016 0.000 2.439 416 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 416 I C 2.187 178.308 176.117 0.006 0.000 1.139 416 I CA 1.244 62.523 61.300 -0.035 0.000 1.438 416 I CB -0.134 37.735 38.000 -0.219 0.000 1.085 416 I HN 0.385 nan 8.210 nan 0.000 0.427 417 F N 1.947 121.848 119.950 -0.082 0.000 2.171 417 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 417 F C 2.014 177.825 175.800 0.018 0.000 1.090 417 F CA 1.810 59.790 58.000 -0.033 0.000 1.293 417 F CB -0.264 38.703 39.000 -0.055 0.000 1.013 417 F HN 0.156 nan 8.300 nan 0.000 0.486 418 D N -0.284 120.194 120.400 0.131 0.000 2.178 418 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 418 D C 2.383 178.680 176.300 -0.005 0.000 0.974 418 D CA 0.911 54.969 54.000 0.097 0.000 0.841 418 D CB -0.263 40.631 40.800 0.157 0.000 0.953 418 D HN 0.314 nan 8.370 nan 0.000 0.478 419 R N 0.268 120.754 120.500 -0.023 0.000 2.075 419 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 419 R C 2.359 178.606 176.300 -0.088 0.000 1.126 419 R CA 0.555 56.629 56.100 -0.044 0.000 0.963 419 R CB -0.287 29.991 30.300 -0.037 0.000 0.858 419 R HN 0.067 nan 8.270 nan 0.000 0.435 420 V N 1.298 121.131 119.914 -0.135 0.000 2.233 420 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 420 V C 2.199 178.194 176.094 -0.165 0.000 1.050 420 V CA 1.652 63.853 62.300 -0.164 0.000 1.010 420 V CB -0.453 31.245 31.823 -0.208 0.000 0.637 420 V HN 0.178 nan 8.190 nan 0.000 0.444 421 L N -0.255 120.842 121.223 -0.209 0.000 2.017 421 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 421 L C 2.603 179.431 176.870 -0.070 0.000 1.073 421 L CA 2.319 57.082 54.840 -0.129 0.000 0.745 421 L CB -1.630 40.370 42.059 -0.098 0.000 0.894 421 L HN 0.338 nan 8.230 nan 0.000 0.432 422 T N -0.945 113.577 114.554 -0.054 0.000 2.701 422 T HA -0.148 4.202 4.350 -0.000 0.000 0.263 422 T C 1.767 176.437 174.700 -0.051 0.000 1.040 422 T CA 1.498 63.576 62.100 -0.037 0.000 1.147 422 T CB -0.053 68.804 68.868 -0.018 0.000 0.865 422 T HN 0.378 nan 8.240 nan 0.000 0.426 423 E N 0.052 120.214 120.200 -0.063 0.000 2.230 423 E HA 0.124 4.474 4.350 -0.000 0.000 0.192 423 E C 1.868 178.413 176.600 -0.091 0.000 0.987 423 E CA 0.564 56.921 56.400 -0.071 0.000 0.841 423 E CB 0.133 29.791 29.700 -0.070 0.000 0.783 423 E HN 0.395 nan 8.360 nan 0.000 0.481 424 L N -0.846 120.313 121.223 -0.106 0.000 2.590 424 L HA 0.052 4.392 4.340 -0.000 0.000 0.181 424 L C 2.211 179.012 176.870 -0.115 0.000 1.134 424 L CA 0.073 54.836 54.840 -0.128 0.000 0.850 424 L CB -0.467 41.487 42.059 -0.175 0.000 1.172 424 L HN -0.068 nan 8.230 nan 0.000 0.498 425 V N 0.725 120.579 119.914 -0.099 0.000 2.219 425 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 425 V C 2.834 178.891 176.094 -0.063 0.000 1.053 425 V CA 2.495 64.754 62.300 -0.068 0.000 1.009 425 V CB -0.971 30.828 31.823 -0.039 0.000 0.636 425 V HN 0.656 nan 8.190 nan 0.000 0.445 426 S N 0.173 115.841 115.700 -0.053 0.000 2.370 426 S HA -0.277 4.193 4.470 -0.000 0.000 0.226 426 S C 1.946 176.512 174.600 -0.057 0.000 1.033 426 S CA 1.848 60.022 58.200 -0.043 0.000 1.011 426 S CB -0.534 62.647 63.200 -0.031 0.000 0.852 426 S HN 0.636 nan 8.310 nan 0.000 0.457 427 K N 0.344 120.703 120.400 -0.069 0.000 2.217 427 K HA 0.175 4.495 4.320 -0.000 0.000 0.202 427 K C 2.192 178.733 176.600 -0.097 0.000 1.051 427 K CA 1.226 57.467 56.287 -0.076 0.000 0.952 427 K CB -0.256 32.198 32.500 -0.077 0.000 0.736 427 K HN 0.471 nan 8.250 nan 0.000 0.453 428 M N -0.033 119.497 119.600 -0.117 0.000 2.349 428 M HA -0.070 4.410 4.480 -0.000 0.000 0.266 428 M C 2.261 178.465 176.300 -0.160 0.000 1.076 428 M CA 1.063 56.266 55.300 -0.162 0.000 1.126 428 M CB -0.010 32.465 32.600 -0.208 0.000 1.392 428 M HN 0.055 nan 8.290 nan 0.000 0.440 429 R N 0.662 121.096 120.500 -0.111 0.000 2.073 429 R HA -0.123 4.216 4.340 -0.000 0.000 0.229 429 R C 1.264 177.526 176.300 -0.064 0.000 1.120 429 R CA 1.459 57.512 56.100 -0.079 0.000 0.967 429 R CB -0.053 30.221 30.300 -0.044 0.000 0.862 429 R HN 0.311 nan 8.270 nan 0.000 0.436 430 D N 0.405 120.769 120.400 -0.061 0.000 2.144 430 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 430 D C 1.836 178.099 176.300 -0.062 0.000 0.978 430 D CA 1.233 55.203 54.000 -0.050 0.000 0.833 430 D CB -0.104 40.669 40.800 -0.046 0.000 0.961 430 D HN 0.308 nan 8.370 nan 0.000 0.470 431 M N -0.322 119.226 119.600 -0.087 0.000 2.492 431 M HA 0.051 4.531 4.480 -0.000 0.000 0.262 431 M C -0.159 176.068 176.300 -0.122 0.000 1.090 431 M CA 0.423 55.655 55.300 -0.113 0.000 1.110 431 M CB 0.167 32.687 32.600 -0.134 0.000 1.407 431 M HN -0.106 nan 8.290 nan 0.000 0.470 432 R N 0.469 120.911 120.500 -0.096 0.000 3.261 432 R HA -0.134 4.206 4.340 -0.000 0.000 0.257 432 R C -0.194 176.054 176.300 -0.086 0.000 1.014 432 R CA 0.197 56.258 56.100 -0.065 0.000 0.681 432 R CB -2.419 27.874 30.300 -0.012 0.000 1.155 432 R HN 0.457 nan 8.270 nan 0.000 0.424 433 M N 2.725 122.234 119.600 -0.152 0.000 2.364 433 M HA -0.008 4.472 4.480 -0.000 0.000 0.342 433 M C 0.535 176.790 176.300 -0.075 0.000 1.601 433 M CA 0.373 55.585 55.300 -0.147 0.000 1.156 433 M CB 0.211 32.682 32.600 -0.215 0.000 1.912 433 M HN 0.214 nan 8.290 nan 0.000 0.460 434 D N 5.002 125.467 120.400 0.108 0.000 2.377 434 D HA 0.153 4.793 4.640 -0.000 0.000 0.245 434 D C 0.547 177.013 176.300 0.277 0.000 1.196 434 D CA -0.465 53.676 54.000 0.234 0.000 0.962 434 D CB 0.762 41.746 40.800 0.305 0.000 1.127 434 D HN 0.408 nan 8.370 nan 0.000 0.471 435 K N 0.290 120.848 120.400 0.264 0.000 2.032 435 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 435 K C 2.060 178.702 176.600 0.071 0.000 1.048 435 K CA 1.524 57.894 56.287 0.139 0.000 0.927 435 K CB -0.996 31.533 32.500 0.048 0.000 0.712 435 K HN 0.549 nan 8.250 nan 0.000 0.441 436 T N 2.011 116.579 114.554 0.023 0.000 2.665 436 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 436 T C 1.821 176.447 174.700 -0.123 0.000 1.035 436 T CA 1.739 63.752 62.100 -0.144 0.000 1.151 436 T CB -0.147 68.446 68.868 -0.458 0.000 0.862 436 T HN 0.400 nan 8.240 nan 0.000 0.438 437 E N 0.319 120.515 120.200 -0.007 0.000 2.106 437 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 437 E C 2.176 178.818 176.600 0.070 0.000 0.984 437 E CA 0.737 57.178 56.400 0.069 0.000 0.806 437 E CB -0.242 29.548 29.700 0.150 0.000 0.750 437 E HN 0.274 nan 8.360 nan 0.000 0.458 438 L N 0.933 122.214 121.223 0.098 0.000 1.976 438 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 438 L C 2.310 179.214 176.870 0.056 0.000 1.071 438 L CA 2.367 57.266 54.840 0.098 0.000 0.746 438 L CB -1.001 41.185 42.059 0.212 0.000 0.890 438 L HN 0.110 nan 8.230 nan 0.000 0.432 439 G N -0.990 107.847 108.800 0.062 0.000 2.505 439 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.220 439 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.220 439 G C 1.583 176.558 174.900 0.125 0.000 1.145 439 G CA 1.257 46.423 45.100 0.111 0.000 0.761 439 G HN 0.582 nan 8.290 nan 0.000 0.571 440 C N 0.136 119.485 119.300 0.081 0.000 2.436 440 C HA 0.026 4.486 4.460 -0.000 0.000 0.277 440 C C 2.939 177.997 174.990 0.112 0.000 1.241 440 C CA 0.775 59.855 59.018 0.102 0.000 1.721 440 C CB -1.206 26.596 27.740 0.103 0.000 2.043 440 C HN 0.467 nan 8.230 nan 0.000 0.472 441 L N 0.220 121.493 121.223 0.083 0.000 2.013 441 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 441 L C 2.901 179.795 176.870 0.040 0.000 1.073 441 L CA 1.717 56.587 54.840 0.051 0.000 0.753 441 L CB -0.721 41.342 42.059 0.006 0.000 0.890 441 L HN 0.397 nan 8.230 nan 0.000 0.432 442 R N -0.231 120.291 120.500 0.038 0.000 2.082 442 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 442 R C 2.455 178.842 176.300 0.144 0.000 1.136 442 R CA 1.514 57.636 56.100 0.038 0.000 0.935 442 R CB -0.698 29.596 30.300 -0.011 0.000 0.842 442 R HN 0.381 nan 8.270 nan 0.000 0.430 443 A N 1.327 124.258 122.820 0.184 0.000 1.940 443 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 443 A C 2.180 179.725 177.584 -0.065 0.000 1.190 443 A CA 1.698 53.720 52.037 -0.025 0.000 0.647 443 A CB -0.736 18.277 19.000 0.021 0.000 0.821 443 A HN 0.275 nan 8.150 nan 0.000 0.457 444 I N -0.200 120.425 120.570 0.093 0.000 2.142 444 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 444 I C 2.540 178.722 176.117 0.109 0.000 1.078 444 I CA 1.797 63.194 61.300 0.162 0.000 1.343 444 I CB -0.403 37.703 38.000 0.176 0.000 1.046 444 I HN 0.633 nan 8.210 nan 0.000 0.405 445 I N 0.054 120.654 120.570 0.050 0.000 2.361 445 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 445 I C 2.431 178.563 176.117 0.024 0.000 1.133 445 I CA 1.488 62.803 61.300 0.025 0.000 1.413 445 I CB -0.194 37.789 38.000 -0.027 0.000 1.073 445 I HN 0.154 nan 8.210 nan 0.000 0.424 446 L N 1.216 122.422 121.223 -0.028 0.000 2.017 446 L HA -0.036 4.303 4.340 -0.000 0.000 0.208 446 L C 0.750 177.597 176.870 -0.038 0.000 1.073 446 L CA 1.742 56.518 54.840 -0.107 0.000 0.745 446 L CB -0.843 41.013 42.059 -0.338 0.000 0.894 446 L HN 0.187 nan 8.230 nan 0.000 0.432 447 F N 1.282 121.306 119.950 0.124 0.000 2.661 447 F HA 0.262 4.789 4.527 -0.000 0.000 0.356 447 F C 0.444 176.305 175.800 0.102 0.000 1.244 447 F CA -0.892 57.181 58.000 0.122 0.000 1.290 447 F CB -1.444 37.616 39.000 0.099 0.000 1.677 447 F HN 0.158 nan 8.300 nan 0.000 0.649 448 N N 3.062 121.914 118.700 0.253 0.000 2.485 448 N HA 0.307 5.047 4.740 -0.000 0.000 0.243 448 N C -2.122 173.477 175.510 0.148 0.000 0.987 448 N CA -2.429 50.721 53.050 0.167 0.000 0.940 448 N CB 1.527 40.084 38.487 0.117 0.000 1.122 448 N HN -0.027 nan 8.380 nan 0.000 0.509 449 P HA -0.004 nan 4.420 nan 0.000 0.226 449 P C 0.040 177.386 177.300 0.077 0.000 1.153 449 P CA 0.834 63.990 63.100 0.094 0.000 0.777 449 P CB 0.376 32.124 31.700 0.079 0.000 0.794 450 D N -0.452 119.993 120.400 0.075 0.000 2.363 450 D HA 0.041 4.681 4.640 -0.000 0.000 0.220 450 D C 0.814 177.154 176.300 0.065 0.000 0.994 450 D CA 0.272 54.308 54.000 0.061 0.000 0.890 450 D CB -0.315 40.516 40.800 0.052 0.000 0.906 450 D HN 0.076 nan 8.370 nan 0.000 0.530 451 A N 1.303 124.172 122.820 0.081 0.000 2.545 451 A HA 0.328 4.648 4.320 -0.000 0.000 0.253 451 A C 0.872 178.501 177.584 0.075 0.000 1.074 451 A CA -0.026 52.063 52.037 0.087 0.000 0.760 451 A CB -0.319 18.747 19.000 0.111 0.000 1.005 451 A HN 0.196 nan 8.150 nan 0.000 0.506 452 K N 2.101 122.543 120.400 0.070 0.000 2.412 452 K HA 0.483 4.803 4.320 -0.000 0.000 0.281 452 K C 1.385 178.021 176.600 0.060 0.000 1.027 452 K CA 0.385 56.708 56.287 0.060 0.000 0.989 452 K CB -0.211 32.323 32.500 0.058 0.000 0.935 452 K HN 2.549 nan 8.250 nan 0.000 0.475 453 G N 0.915 109.744 108.800 0.049 0.000 2.157 453 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.248 453 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.248 453 G C 0.185 175.111 174.900 0.043 0.000 0.979 453 G CA 0.119 45.245 45.100 0.044 0.000 0.650 453 G HN 0.740 nan 8.290 nan 0.000 0.529 454 L N 1.465 122.716 121.223 0.048 0.000 2.453 454 L HA 0.339 4.679 4.340 -0.000 0.000 0.272 454 L C 2.166 179.053 176.870 0.028 0.000 1.182 454 L CA 0.440 55.307 54.840 0.045 0.000 0.858 454 L CB 1.135 43.227 42.059 0.055 0.000 1.120 454 L HN 0.419 nan 8.230 nan 0.000 0.474 455 S N 2.111 117.822 115.700 0.018 0.000 2.335 455 S HA -0.109 4.361 4.470 -0.000 0.000 0.217 455 S C 0.925 175.529 174.600 0.005 0.000 1.032 455 S CA 0.770 58.975 58.200 0.009 0.000 0.985 455 S CB -0.097 63.103 63.200 0.000 0.000 0.896 455 S HN 0.704 nan 8.310 nan 0.000 0.445 456 N N 2.122 120.822 118.700 0.000 0.000 2.706 456 N HA 0.477 5.217 4.740 -0.000 0.000 0.240 456 N C -2.485 173.025 175.510 -0.001 0.000 1.039 456 N CA -2.460 50.587 53.050 -0.006 0.000 0.888 456 N CB 1.577 40.053 38.487 -0.019 0.000 1.128 456 N HN 0.043 nan 8.380 nan 0.000 0.512 457 P HA -0.122 nan 4.420 nan 0.000 0.215 457 P C 1.376 178.680 177.300 0.007 0.000 1.157 457 P CA 1.187 64.299 63.100 0.019 0.000 0.863 457 P CB 0.217 31.932 31.700 0.025 0.000 0.787 458 S N -0.329 115.368 115.700 -0.004 0.000 2.383 458 S HA -0.254 4.216 4.470 -0.000 0.000 0.229 458 S C 2.072 176.648 174.600 -0.041 0.000 1.030 458 S CA 1.424 59.614 58.200 -0.016 0.000 1.002 458 S CB -1.238 61.952 63.200 -0.017 0.000 0.829 458 S HN 0.167 nan 8.310 nan 0.000 0.467 459 E N 0.647 120.818 120.200 -0.049 0.000 2.038 459 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 459 E C 2.025 178.553 176.600 -0.121 0.000 1.000 459 E CA 1.641 57.990 56.400 -0.085 0.000 0.803 459 E CB -0.231 29.425 29.700 -0.072 0.000 0.750 459 E HN 0.466 nan 8.360 nan 0.000 0.448 460 V N 1.207 121.077 119.914 -0.072 0.000 2.295 460 V HA -0.260 3.859 4.120 -0.000 0.000 0.246 460 V C 2.438 178.497 176.094 -0.060 0.000 1.049 460 V CA 2.173 64.437 62.300 -0.059 0.000 1.024 460 V CB -0.638 31.225 31.823 0.067 0.000 0.648 460 V HN 0.340 nan 8.190 nan 0.000 0.447 461 E N 0.706 120.895 120.200 -0.018 0.000 2.070 461 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 461 E C 1.992 178.554 176.600 -0.063 0.000 1.004 461 E CA 2.136 58.537 56.400 0.001 0.000 0.805 461 E CB -0.641 29.068 29.700 0.014 0.000 0.744 461 E HN 0.341 nan 8.360 nan 0.000 0.451 462 V N 0.802 120.649 119.914 -0.112 0.000 2.332 462 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 462 V C 2.573 178.515 176.094 -0.253 0.000 1.055 462 V CA 1.921 64.122 62.300 -0.164 0.000 1.038 462 V CB -0.542 31.184 31.823 -0.162 0.000 0.651 462 V HN 0.320 nan 8.190 nan 0.000 0.450 463 L N 0.080 121.090 121.223 -0.356 0.000 2.201 463 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 463 L C 2.735 179.400 176.870 -0.343 0.000 1.105 463 L CA 1.754 56.255 54.840 -0.565 0.000 0.775 463 L CB -0.479 40.865 42.059 -1.192 0.000 0.913 463 L HN 0.458 nan 8.230 nan 0.000 0.440 464 R N 0.644 121.068 120.500 -0.127 0.000 2.127 464 R HA -0.120 4.220 4.340 -0.000 0.000 0.217 464 R C 1.840 178.053 176.300 -0.146 0.000 1.074 464 R CA 1.197 57.363 56.100 0.111 0.000 0.991 464 R CB -0.499 29.953 30.300 0.254 0.000 0.895 464 R HN 0.463 nan 8.270 nan 0.000 0.450 465 E N 1.270 121.245 120.200 -0.375 0.000 2.274 465 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 465 E C 1.411 177.534 176.600 -0.796 0.000 0.996 465 E CA 0.709 56.478 56.400 -1.053 0.000 0.840 465 E CB -0.054 29.329 29.700 -0.528 0.000 0.772 465 E HN 0.397 nan 8.360 nan 0.000 0.491 466 K N 0.936 121.104 120.400 -0.387 0.000 2.062 466 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 466 K C 2.237 178.756 176.600 -0.135 0.000 1.051 466 K CA 1.105 57.250 56.287 -0.236 0.000 0.941 466 K CB 0.003 32.383 32.500 -0.201 0.000 0.719 466 K HN -0.000 nan 8.250 nan 0.000 0.440 467 V N 1.451 121.334 119.914 -0.053 0.000 2.255 467 V HA -0.277 3.842 4.120 -0.000 0.000 0.247 467 V C 2.292 178.481 176.094 0.160 0.000 1.051 467 V CA 1.972 64.333 62.300 0.101 0.000 1.018 467 V CB -0.751 31.209 31.823 0.227 0.000 0.641 467 V HN 0.367 nan 8.190 nan 0.000 0.445 468 Y N 0.936 121.346 120.300 0.183 0.000 2.616 468 Y HA 0.351 4.901 4.550 -0.000 0.000 0.296 468 Y C 2.063 178.060 175.900 0.162 0.000 1.154 468 Y CA 0.360 58.625 58.100 0.276 0.000 1.325 468 Y CB -1.135 37.539 38.460 0.357 0.000 1.007 468 Y HN 0.089 nan 8.280 nan 0.000 0.542 469 A N 0.450 123.325 122.820 0.092 0.000 1.855 469 A HA -0.063 4.257 4.320 -0.000 0.000 0.213 469 A C 2.395 179.985 177.584 0.010 0.000 1.195 469 A CA 1.399 53.451 52.037 0.026 0.000 0.610 469 A CB -1.100 17.853 19.000 -0.078 0.000 0.837 469 A HN 0.418 nan 8.150 nan 0.000 0.444 470 S N -0.194 115.525 115.700 0.033 0.000 2.370 470 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 470 S C 1.884 176.546 174.600 0.103 0.000 1.033 470 S CA 1.535 59.769 58.200 0.057 0.000 1.011 470 S CB -0.473 62.763 63.200 0.060 0.000 0.852 470 S HN 0.471 nan 8.310 nan 0.000 0.457 471 L N 1.987 123.296 121.223 0.144 0.000 2.017 471 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 471 L C 2.301 179.266 176.870 0.158 0.000 1.073 471 L CA 2.026 56.999 54.840 0.221 0.000 0.745 471 L CB -0.643 41.621 42.059 0.342 0.000 0.894 471 L HN 0.344 nan 8.230 nan 0.000 0.432 472 E N -1.458 118.620 120.200 -0.202 0.000 2.077 472 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 472 E C 1.868 178.335 176.600 -0.222 0.000 0.989 472 E CA 1.683 57.662 56.400 -0.702 0.000 0.800 472 E CB -0.091 28.755 29.700 -1.423 0.000 0.746 472 E HN 0.575 nan 8.360 nan 0.000 0.452 473 T N 0.138 114.633 114.554 -0.098 0.000 2.652 473 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 473 T C 1.459 176.189 174.700 0.051 0.000 1.039 473 T CA 1.578 63.667 62.100 -0.019 0.000 1.153 473 T CB -0.693 68.182 68.868 0.013 0.000 0.863 473 T HN 0.365 nan 8.240 nan 0.000 0.428 474 Y N 1.244 121.548 120.300 0.007 0.000 2.069 474 Y HA -0.295 4.255 4.550 -0.000 0.000 0.278 474 Y C 2.619 178.571 175.900 0.087 0.000 1.175 474 Y CA 1.061 59.189 58.100 0.047 0.000 1.134 474 Y CB -0.938 37.572 38.460 0.084 0.000 0.965 474 Y HN 0.239 nan 8.280 nan 0.000 0.498 475 C N 0.331 119.746 119.300 0.192 0.000 2.411 475 C HA -0.157 4.303 4.460 -0.000 0.000 0.279 475 C C 2.577 177.622 174.990 0.093 0.000 1.288 475 C CA 1.390 60.533 59.018 0.209 0.000 1.764 475 C CB -1.029 26.883 27.740 0.286 0.000 1.974 475 C HN 0.464 nan 8.230 nan 0.000 0.498 476 K N 0.710 121.116 120.400 0.011 0.000 2.103 476 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 476 K C 2.601 179.163 176.600 -0.064 0.000 1.052 476 K CA 1.792 58.071 56.287 -0.013 0.000 0.945 476 K CB -0.739 31.744 32.500 -0.030 0.000 0.722 476 K HN 0.630 nan 8.250 nan 0.000 0.443 477 Q N 0.819 120.545 119.800 -0.123 0.000 1.965 477 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 477 Q C 2.374 178.207 176.000 -0.279 0.000 0.981 477 Q CA 2.617 58.317 55.803 -0.172 0.000 0.834 477 Q CB -1.318 nan 28.738 nan 0.000 0.900 477 Q HN 0.427 nan 8.270 nan 0.000 0.426 478 K N -0.428 119.671 120.400 -0.502 0.000 2.148 478 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 478 K C 0.813 176.896 176.600 -0.862 0.000 1.050 478 K CA 1.320 57.141 56.287 -0.776 0.000 0.942 478 K CB -0.280 nan 32.500 nan 0.000 0.724 478 K HN 0.819 nan 8.250 nan 0.000 0.446 479 Y N -0.007 120.206 120.300 -0.144 0.000 2.495 479 Y HA 0.218 4.768 4.550 -0.000 0.000 0.362 479 Y C -1.756 174.117 175.900 -0.046 0.000 0.956 479 Y CA -2.347 55.711 58.100 -0.070 0.000 1.127 479 Y CB 1.378 39.814 38.460 -0.040 0.000 1.173 479 Y HN 0.080 nan 8.280 nan 0.000 0.639 480 P HA -0.220 nan 4.420 nan 0.000 0.218 480 P C 1.353 178.676 177.300 0.039 0.000 1.148 480 P CA 2.247 65.358 63.100 0.017 0.000 0.822 480 P CB 0.364 32.053 31.700 -0.019 0.000 0.784 481 E N 0.738 120.967 120.200 0.048 0.000 2.153 481 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 481 E C 1.274 177.906 176.600 0.053 0.000 0.988 481 E CA 0.923 57.350 56.400 0.045 0.000 0.811 481 E CB -1.079 nan 29.700 nan 0.000 0.746 481 E HN 0.540 nan 8.360 nan 0.000 0.466 482 Q N -0.398 119.451 119.800 0.081 0.000 2.465 482 Q HA 0.479 4.819 4.340 -0.000 0.000 0.237 482 Q C 1.266 177.308 176.000 0.070 0.000 1.051 482 Q CA 0.236 56.077 55.803 0.062 0.000 0.874 482 Q CB 1.431 30.195 28.738 0.044 0.000 1.207 482 Q HN 0.486 nan 8.270 nan 0.000 0.508 483 Q N 1.593 121.426 119.800 0.055 0.000 2.331 483 Q HA 0.032 4.372 4.340 -0.000 0.000 0.203 483 Q C 1.604 177.650 176.000 0.076 0.000 0.944 483 Q CA 1.326 57.165 55.803 0.061 0.000 0.892 483 Q CB 0.049 nan 28.738 nan 0.000 0.983 483 Q HN 0.785 nan 8.270 nan 0.000 0.482 484 G N -0.087 108.746 108.800 0.056 0.000 3.088 484 G HA2 0.090 4.050 3.960 -0.000 0.000 0.217 484 G HA3 0.090 4.050 3.960 -0.000 0.000 0.217 484 G C 1.382 176.311 174.900 0.047 0.000 1.159 484 G CA 0.442 45.573 45.100 0.051 0.000 0.760 484 G HN 0.558 nan 8.290 nan 0.000 0.550 485 R N -0.277 120.257 120.500 0.056 0.000 2.091 485 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 485 R C 2.014 178.368 176.300 0.091 0.000 1.136 485 R CA 1.441 57.558 56.100 0.029 0.000 0.959 485 R CB -0.510 29.781 30.300 -0.015 0.000 0.856 485 R HN 0.256 nan 8.270 nan 0.000 0.437 486 F N 1.358 121.312 119.950 0.006 0.000 2.069 486 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 486 F C 2.150 177.942 175.800 -0.012 0.000 1.113 486 F CA 1.648 59.661 58.000 0.021 0.000 1.214 486 F CB -0.972 38.053 39.000 0.040 0.000 0.978 486 F HN 0.154 nan 8.300 nan 0.000 0.474 487 A N 0.447 123.156 122.820 -0.185 0.000 1.851 487 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 487 A C 2.377 179.819 177.584 -0.237 0.000 1.195 487 A CA 2.065 53.910 52.037 -0.319 0.000 0.622 487 A CB -1.146 17.774 19.000 -0.132 0.000 0.831 487 A HN 0.483 nan 8.150 nan 0.000 0.444 488 K N -0.523 119.801 120.400 -0.126 0.000 2.107 488 K HA -0.207 4.113 4.320 -0.000 0.000 0.211 488 K C 1.954 178.479 176.600 -0.125 0.000 1.049 488 K CA 1.833 58.057 56.287 -0.105 0.000 0.927 488 K CB -0.371 32.086 32.500 -0.072 0.000 0.714 488 K HN 0.519 nan 8.250 nan 0.000 0.452 489 L N 0.670 121.816 121.223 -0.128 0.000 1.994 489 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 489 L C 2.422 179.198 176.870 -0.157 0.000 1.071 489 L CA 1.134 55.906 54.840 -0.113 0.000 0.745 489 L CB -0.414 41.617 42.059 -0.046 0.000 0.892 489 L HN 0.273 nan 8.230 nan 0.000 0.431 490 L N -0.388 120.676 121.223 -0.264 0.000 2.127 490 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 490 L C 2.286 179.043 176.870 -0.189 0.000 1.089 490 L CA 1.111 55.790 54.840 -0.268 0.000 0.757 490 L CB -0.523 41.267 42.059 -0.448 0.000 0.899 490 L HN 0.339 nan 8.230 nan 0.000 0.434 491 L N -0.426 120.692 121.223 -0.175 0.000 2.633 491 L HA -0.079 4.261 4.340 -0.000 0.000 0.235 491 L C 2.232 179.038 176.870 -0.108 0.000 1.163 491 L CA 0.122 54.884 54.840 -0.130 0.000 0.859 491 L CB -0.373 41.616 42.059 -0.117 0.000 0.973 491 L HN 0.228 nan 8.230 nan 0.000 0.451 492 R N -0.771 119.662 120.500 -0.111 0.000 2.280 492 R HA 0.095 4.434 4.340 -0.000 0.000 0.195 492 R C 1.831 178.070 176.300 -0.101 0.000 0.935 492 R CA 0.244 56.282 56.100 -0.103 0.000 1.033 492 R CB 0.001 30.238 30.300 -0.105 0.000 0.964 492 R HN 0.219 nan 8.270 nan 0.000 0.489 493 L N 1.569 122.733 121.223 -0.098 0.000 2.056 493 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 493 L C -0.658 176.163 176.870 -0.081 0.000 1.078 493 L CA 1.927 56.715 54.840 -0.088 0.000 0.749 493 L CB -1.873 40.140 42.059 -0.077 0.000 0.901 493 L HN 0.048 nan 8.230 nan 0.000 0.433 494 P HA -0.118 nan 4.420 nan 0.000 0.218 494 P C 1.432 178.692 177.300 -0.067 0.000 1.149 494 P CA 1.661 64.722 63.100 -0.064 0.000 0.817 494 P CB 0.107 31.772 31.700 -0.058 0.000 0.785 495 A N 0.048 122.823 122.820 -0.076 0.000 1.930 495 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 495 A C 2.378 179.905 177.584 -0.095 0.000 1.175 495 A CA 1.068 53.057 52.037 -0.079 0.000 0.627 495 A CB -1.521 17.428 19.000 -0.084 0.000 0.815 495 A HN 0.126 nan 8.150 nan 0.000 0.443 496 L N -1.188 119.969 121.223 -0.110 0.000 2.141 496 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 496 L C 2.713 179.511 176.870 -0.120 0.000 1.094 496 L CA 1.307 56.066 54.840 -0.136 0.000 0.763 496 L CB -0.323 41.647 42.059 -0.149 0.000 0.908 496 L HN 0.373 nan 8.230 nan 0.000 0.437 497 R N 0.776 121.220 120.500 -0.092 0.000 2.075 497 R HA -0.152 4.187 4.340 -0.000 0.000 0.230 497 R C 2.528 178.790 176.300 -0.063 0.000 1.140 497 R CA 2.319 58.374 56.100 -0.075 0.000 0.928 497 R CB -0.920 29.348 30.300 -0.053 0.000 0.834 497 R HN 0.417 nan 8.270 nan 0.000 0.429 498 S N 0.452 116.121 115.700 -0.051 0.000 2.353 498 S HA -0.183 4.287 4.470 -0.000 0.000 0.222 498 S C 2.266 176.844 174.600 -0.037 0.000 1.035 498 S CA 1.635 59.814 58.200 -0.034 0.000 1.025 498 S CB -0.877 62.306 63.200 -0.028 0.000 0.902 498 S HN 0.381 nan 8.310 nan 0.000 0.440 499 I N 2.597 123.132 120.570 -0.058 0.000 2.194 499 I HA -0.179 3.991 4.170 -0.000 0.000 0.246 499 I C 2.909 178.986 176.117 -0.066 0.000 1.093 499 I CA 1.383 62.645 61.300 -0.063 0.000 1.355 499 I CB -1.204 36.741 38.000 -0.092 0.000 1.046 499 I HN 0.507 nan 8.210 nan 0.000 0.413 500 G N 1.028 109.769 108.800 -0.099 0.000 2.446 500 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 500 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 500 G C 1.664 176.523 174.900 -0.068 0.000 1.168 500 G CA 0.551 45.573 45.100 -0.129 0.000 0.771 500 G HN 0.278 nan 8.290 nan 0.000 0.551 501 L N -0.366 120.840 121.223 -0.028 0.000 2.042 501 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 501 L C 2.956 179.874 176.870 0.081 0.000 1.076 501 L CA 1.422 56.280 54.840 0.030 0.000 0.749 501 L CB -0.385 41.693 42.059 0.032 0.000 0.893 501 L HN 0.128 nan 8.230 nan 0.000 0.432 502 K N -0.336 120.106 120.400 0.070 0.000 2.057 502 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 502 K C 2.231 178.944 176.600 0.189 0.000 1.049 502 K CA 1.428 57.799 56.287 0.140 0.000 0.931 502 K CB -0.910 31.639 32.500 0.082 0.000 0.714 502 K HN 0.329 nan 8.250 nan 0.000 0.440 503 C N 0.227 119.567 119.300 0.067 0.000 2.388 503 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 503 C C 2.266 177.363 174.990 0.177 0.000 1.210 503 C CA 0.789 59.850 59.018 0.072 0.000 1.743 503 C CB -1.019 26.728 27.740 0.011 0.000 2.047 503 C HN 0.418 nan 8.230 nan 0.000 0.458 504 L N 1.070 122.378 121.223 0.142 0.000 2.079 504 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 504 L C 2.515 179.553 176.870 0.280 0.000 1.081 504 L CA 2.006 56.949 54.840 0.171 0.000 0.752 504 L CB -1.102 41.053 42.059 0.160 0.000 0.896 504 L HN 0.495 nan 8.230 nan 0.000 0.433 505 E N -1.507 118.896 120.200 0.338 0.000 2.051 505 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 505 E C 2.156 178.961 176.600 0.341 0.000 0.991 505 E CA 1.176 57.799 56.400 0.370 0.000 0.799 505 E CB -0.174 29.660 29.700 0.224 0.000 0.748 505 E HN 0.632 nan 8.360 nan 0.000 0.449 506 H N 0.391 119.579 119.070 0.196 0.000 2.353 506 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 506 H C 2.432 177.959 175.328 0.332 0.000 1.090 506 H CA 0.841 57.019 56.048 0.216 0.000 1.327 506 H CB -0.020 29.909 29.762 0.277 0.000 1.383 506 H HN 0.163 nan 8.280 nan 0.000 0.508 507 L N 0.034 121.510 121.223 0.422 0.000 2.079 507 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 507 L C 2.365 179.362 176.870 0.211 0.000 1.081 507 L CA 1.003 56.022 54.840 0.299 0.000 0.752 507 L CB -0.372 41.780 42.059 0.154 0.000 0.896 507 L HN 0.137 nan 8.230 nan 0.000 0.433 508 F N -0.727 119.352 119.950 0.215 0.000 2.051 508 F HA -0.293 4.234 4.527 -0.000 0.000 0.296 508 F C 2.363 178.244 175.800 0.134 0.000 1.122 508 F CA 1.751 59.843 58.000 0.153 0.000 1.201 508 F CB -0.952 38.125 39.000 0.129 0.000 0.978 508 F HN -0.042 nan 8.300 nan 0.000 0.472 509 F N 0.095 120.139 119.950 0.157 0.000 2.063 509 F HA -0.329 4.197 4.527 -0.000 0.000 0.298 509 F C 2.243 177.978 175.800 -0.108 0.000 1.105 509 F CA 1.741 59.691 58.000 -0.083 0.000 1.215 509 F CB -1.124 37.674 39.000 -0.336 0.000 0.972 509 F HN -0.050 nan 8.300 nan 0.000 0.483 510 F N 0.075 120.065 119.950 0.066 0.000 2.234 510 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 510 F C 2.457 178.215 175.800 -0.069 0.000 1.087 510 F CA 1.311 59.268 58.000 -0.073 0.000 1.340 510 F CB -0.483 38.553 39.000 0.058 0.000 1.031 510 F HN -0.109 nan 8.300 nan 0.000 0.500 511 K N 0.137 120.634 120.400 0.162 0.000 2.217 511 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 511 K C 2.039 178.674 176.600 0.057 0.000 1.051 511 K CA 0.449 56.797 56.287 0.103 0.000 0.952 511 K CB -0.082 32.479 32.500 0.101 0.000 0.736 511 K HN 0.240 nan 8.250 nan 0.000 0.453 512 L N 1.459 122.697 121.223 0.025 0.000 2.162 512 L HA -0.017 4.323 4.340 -0.000 0.000 0.205 512 L C 1.793 178.607 176.870 -0.094 0.000 1.086 512 L CA 1.452 56.285 54.840 -0.012 0.000 0.778 512 L CB -0.137 41.931 42.059 0.014 0.000 0.928 512 L HN 0.164 nan 8.230 nan 0.000 0.446 513 I N -2.983 117.458 120.570 -0.215 0.000 3.883 513 I HA 0.289 4.459 4.170 -0.000 0.000 0.326 513 I C 1.140 177.210 176.117 -0.078 0.000 1.283 513 I CA -0.187 60.996 61.300 -0.194 0.000 1.161 513 I CB -0.539 37.237 38.000 -0.373 0.000 1.012 513 I HN 0.049 nan 8.210 nan 0.000 0.421 514 G N 1.249 110.031 108.800 -0.029 0.000 2.484 514 G HA2 0.052 4.012 3.960 -0.000 0.000 0.235 514 G HA3 0.052 4.012 3.960 -0.000 0.000 0.235 514 G C -0.013 174.890 174.900 0.006 0.000 1.282 514 G CA 0.364 45.473 45.100 0.014 0.000 0.857 514 G HN 0.579 nan 8.290 nan 0.000 0.571 515 D N -1.128 119.278 120.400 0.010 0.000 2.860 515 D HA -0.197 4.443 4.640 -0.000 0.000 0.229 515 D C 0.914 177.219 176.300 0.007 0.000 1.169 515 D CA 1.751 55.756 54.000 0.008 0.000 0.737 515 D CB -1.117 39.686 40.800 0.005 0.000 1.080 515 D HN 0.798 nan 8.370 nan 0.000 0.424 516 T N -4.823 109.736 114.554 0.007 0.000 2.924 516 T HA 0.580 4.930 4.350 -0.000 0.000 0.291 516 T C -1.824 172.887 174.700 0.019 0.000 1.045 516 T CA -1.728 60.376 62.100 0.007 0.000 1.015 516 T CB 2.766 71.632 68.868 -0.003 0.000 1.103 516 T HN -0.320 nan 8.240 nan 0.000 0.496 517 P HA -0.115 nan 4.420 nan 0.000 0.218 517 P C 1.623 178.964 177.300 0.068 0.000 1.146 517 P CA 1.041 64.161 63.100 0.033 0.000 0.820 517 P CB -0.064 31.642 31.700 0.010 0.000 0.778 518 I N 0.429 121.033 120.570 0.056 0.000 2.208 518 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 518 I C 2.384 178.575 176.117 0.124 0.000 1.097 518 I CA 1.934 63.294 61.300 0.100 0.000 1.363 518 I CB -0.877 37.147 38.000 0.040 0.000 1.051 518 I HN -0.031 nan 8.210 nan 0.000 0.413 519 D N 0.789 121.227 120.400 0.064 0.000 2.144 519 D HA -0.181 4.459 4.640 -0.000 0.000 0.200 519 D C 2.174 178.525 176.300 0.085 0.000 0.978 519 D CA 2.044 56.082 54.000 0.064 0.000 0.833 519 D CB -0.067 40.758 40.800 0.042 0.000 0.961 519 D HN 0.423 nan 8.370 nan 0.000 0.470 520 T N -0.588 114.022 114.554 0.092 0.000 2.652 520 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 520 T C 1.732 176.517 174.700 0.142 0.000 1.039 520 T CA 1.495 63.653 62.100 0.096 0.000 1.153 520 T CB -0.975 67.947 68.868 0.091 0.000 0.863 520 T HN 0.155 nan 8.240 nan 0.000 0.428 521 F N 1.812 121.774 119.950 0.020 0.000 2.449 521 F HA 0.371 4.898 4.527 -0.000 0.000 0.299 521 F C 0.922 176.746 175.800 0.040 0.000 1.092 521 F CA 0.593 58.609 58.000 0.026 0.000 1.446 521 F CB -0.602 38.412 39.000 0.023 0.000 1.084 521 F HN 0.388 nan 8.300 nan 0.000 0.567 522 L N 0.000 121.199 121.223 -0.041 0.000 2.949 522 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 522 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 522 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 522 L HN 0.000 nan 8.230 nan 0.000 0.502