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 1ocv_1_C DATA FIRST_RESID 401 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVEDPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALWGEKN IHAGA 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 401 M HA 0.000 nan 4.480 nan 0.000 0.227 401 M C 0.000 176.215 176.300 -0.142 0.000 1.140 401 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 401 M CB 0.000 32.548 32.600 -0.087 0.000 1.302 402 N N 3.440 122.088 118.700 -0.086 0.000 2.719 402 N HA 0.347 5.088 4.740 0.001 0.000 0.243 402 N C -0.753 174.699 175.510 -0.096 0.000 1.104 402 N CA -0.008 52.983 53.050 -0.099 0.000 0.981 402 N CB 0.683 39.101 38.487 -0.115 0.000 1.290 402 N HN 0.826 nan 8.380 nan 0.000 0.513 403 T N -1.473 113.039 114.554 -0.069 0.000 2.902 403 T HA 0.360 4.710 4.350 0.001 0.000 0.280 403 T C -1.668 172.979 174.700 -0.087 0.000 0.992 403 T CA -1.763 60.301 62.100 -0.059 0.000 1.015 403 T CB 1.885 70.731 68.868 -0.035 0.000 1.044 403 T HN -0.020 nan 8.240 nan 0.000 0.520 404 P HA -0.077 nan 4.420 nan 0.000 0.216 404 P C 1.218 178.463 177.300 -0.093 0.000 1.150 404 P CA 1.003 64.054 63.100 -0.083 0.000 0.837 404 P CB 0.072 31.743 31.700 -0.049 0.000 0.786 405 E N -1.745 118.419 120.200 -0.061 0.000 2.038 405 E HA -0.233 4.118 4.350 0.001 0.000 0.195 405 E C 2.071 178.633 176.600 -0.063 0.000 1.000 405 E CA 1.359 57.728 56.400 -0.051 0.000 0.803 405 E CB -1.098 28.588 29.700 -0.024 0.000 0.750 405 E HN 0.406 nan 8.360 nan 0.000 0.448 406 H N 0.031 119.016 119.070 -0.141 0.000 2.293 406 H HA -0.039 4.518 4.556 0.000 0.000 0.300 406 H C 1.890 177.084 175.328 -0.224 0.000 1.082 406 H CA 2.061 58.012 56.048 -0.162 0.000 1.308 406 H CB -0.129 29.525 29.762 -0.180 0.000 1.375 406 H HN 0.083 nan 8.280 nan 0.000 0.495 407 M N -0.615 118.676 119.600 -0.515 0.000 2.108 407 M HA -0.168 4.312 4.480 0.001 0.000 0.261 407 M C 2.204 178.333 176.300 -0.285 0.000 1.066 407 M CA 2.040 56.932 55.300 -0.680 0.000 1.107 407 M CB -0.269 31.878 32.600 -0.755 0.000 1.356 407 M HN 0.316 nan 8.290 nan 0.000 0.406 408 T N 0.938 115.361 114.554 -0.218 0.000 2.777 408 T HA -0.067 4.284 4.350 0.001 0.000 0.266 408 T C 1.954 176.551 174.700 -0.171 0.000 1.040 408 T CA 1.508 63.509 62.100 -0.165 0.000 1.141 408 T CB -0.337 68.461 68.868 -0.116 0.000 0.868 408 T HN 0.501 nan 8.240 nan 0.000 0.444 409 A N 1.010 123.729 122.820 -0.169 0.000 1.908 409 A HA -0.091 4.230 4.320 0.001 0.000 0.218 409 A C 2.572 180.068 177.584 -0.148 0.000 1.181 409 A CA 1.491 53.445 52.037 -0.138 0.000 0.627 409 A CB -1.093 17.840 19.000 -0.112 0.000 0.818 409 A HN 0.362 nan 8.150 nan 0.000 0.445 410 V N -0.510 119.283 119.914 -0.202 0.000 2.407 410 V HA -0.222 3.899 4.120 0.001 0.000 0.248 410 V C 2.572 178.646 176.094 -0.032 0.000 1.055 410 V CA 1.899 64.134 62.300 -0.108 0.000 1.049 410 V CB -0.631 31.162 31.823 -0.049 0.000 0.662 410 V HN 0.389 nan 8.190 nan 0.000 0.455 411 V N -0.420 119.413 119.914 -0.136 0.000 2.295 411 V HA -0.341 3.780 4.120 0.001 0.000 0.246 411 V C 2.455 178.381 176.094 -0.280 0.000 1.049 411 V CA 2.183 64.227 62.300 -0.427 0.000 1.024 411 V CB -0.729 30.589 31.823 -0.841 0.000 0.648 411 V HN 0.582 nan 8.190 nan 0.000 0.447 412 Q N -0.462 119.215 119.800 -0.205 0.000 2.096 412 Q HA -0.261 4.079 4.340 0.001 0.000 0.204 412 Q C 2.456 178.410 176.000 -0.076 0.000 0.982 412 Q CA 1.914 57.639 55.803 -0.130 0.000 0.850 412 Q CB -0.255 28.422 28.738 -0.101 0.000 0.901 412 Q HN 0.535 nan 8.270 nan 0.000 0.422 413 R N -0.704 119.766 120.500 -0.051 0.000 2.092 413 R HA -0.164 4.176 4.340 0.001 0.000 0.231 413 R C 2.058 178.362 176.300 0.007 0.000 1.119 413 R CA 1.306 57.392 56.100 -0.024 0.000 0.970 413 R CB -0.299 29.988 30.300 -0.021 0.000 0.864 413 R HN 0.307 nan 8.270 nan 0.000 0.440 414 Y N 0.687 120.926 120.300 -0.101 0.000 2.097 414 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 414 Y C 1.987 177.842 175.900 -0.075 0.000 1.152 414 Y CA 1.512 59.574 58.100 -0.063 0.000 1.136 414 Y CB -0.389 38.087 38.460 0.027 0.000 0.975 414 Y HN -0.218 nan 8.280 nan 0.000 0.498 415 V N 0.427 120.296 119.914 -0.076 0.000 2.343 415 V HA -0.329 3.792 4.120 0.001 0.000 0.247 415 V C 2.659 178.677 176.094 -0.126 0.000 1.051 415 V CA 1.863 64.075 62.300 -0.146 0.000 1.036 415 V CB -1.559 30.208 31.823 -0.093 0.000 0.654 415 V HN 0.577 nan 8.190 nan 0.000 0.451 416 A N -0.231 122.535 122.820 -0.089 0.000 1.969 416 A HA -0.054 4.267 4.320 0.001 0.000 0.218 416 A C 2.392 179.926 177.584 -0.084 0.000 1.169 416 A CA 1.895 53.891 52.037 -0.069 0.000 0.635 416 A CB -0.621 18.349 19.000 -0.050 0.000 0.810 416 A HN 0.559 nan 8.150 nan 0.000 0.445 417 A N -0.171 122.581 122.820 -0.113 0.000 1.898 417 A HA 0.023 4.344 4.320 0.001 0.000 0.216 417 A C 2.142 179.639 177.584 -0.145 0.000 1.181 417 A CA 1.367 53.332 52.037 -0.121 0.000 0.620 417 A CB -0.552 18.368 19.000 -0.132 0.000 0.819 417 A HN 0.460 nan 8.150 nan 0.000 0.442 418 L N -0.274 120.819 121.223 -0.216 0.000 2.046 418 L HA -0.197 4.144 4.340 0.001 0.000 0.208 418 L C 2.378 179.193 176.870 -0.093 0.000 1.077 418 L CA 1.209 55.943 54.840 -0.176 0.000 0.747 418 L CB -0.693 41.227 42.059 -0.232 0.000 0.896 418 L HN 0.366 nan 8.230 nan 0.000 0.432 419 N N 0.366 119.018 118.700 -0.079 0.000 2.149 419 N HA -0.157 4.584 4.740 0.001 0.000 0.188 419 N C 1.589 177.080 175.510 -0.032 0.000 1.019 419 N CA 1.692 54.719 53.050 -0.038 0.000 0.857 419 N CB -0.102 38.366 38.487 -0.031 0.000 0.997 419 N HN 0.329 nan 8.380 nan 0.000 0.426 420 A N -0.313 122.482 122.820 -0.042 0.000 2.275 420 A HA 0.399 4.720 4.320 0.001 0.000 0.212 420 A C 1.333 178.897 177.584 -0.032 0.000 1.201 420 A CA 0.646 52.664 52.037 -0.032 0.000 0.843 420 A CB -0.277 18.704 19.000 -0.032 0.000 0.873 420 A HN 0.294 nan 8.150 nan 0.000 0.492 421 G N 0.347 109.122 108.800 -0.041 0.000 2.225 421 G HA2 -0.282 3.679 3.960 0.001 0.000 0.267 421 G HA3 -0.282 3.679 3.960 0.001 0.000 0.267 421 G C -0.046 174.832 174.900 -0.036 0.000 1.024 421 G CA 0.473 45.551 45.100 -0.037 0.000 0.784 421 G HN 0.616 nan 8.290 nan 0.000 0.507 422 D N 0.068 120.440 120.400 -0.047 0.000 2.453 422 D HA 0.335 4.976 4.640 0.001 0.000 0.223 422 D C 1.546 177.817 176.300 -0.048 0.000 1.183 422 D CA -0.683 53.292 54.000 -0.041 0.000 0.933 422 D CB 0.342 41.117 40.800 -0.042 0.000 1.038 422 D HN 0.068 nan 8.370 nan 0.000 0.513 423 L N 3.683 124.888 121.223 -0.030 0.000 2.056 423 L HA -0.078 4.263 4.340 0.001 0.000 0.207 423 L C 1.339 178.200 176.870 -0.015 0.000 1.078 423 L CA 1.799 56.627 54.840 -0.021 0.000 0.749 423 L CB -0.403 41.656 42.059 0.000 0.000 0.901 423 L HN 0.266 nan 8.230 nan 0.000 0.433 424 D N -0.496 119.900 120.400 -0.007 0.000 2.144 424 D HA -0.122 4.519 4.640 0.001 0.000 0.199 424 D C 2.131 178.431 176.300 0.001 0.000 0.984 424 D CA 1.353 55.355 54.000 0.003 0.000 0.834 424 D CB -0.485 40.317 40.800 0.003 0.000 0.955 424 D HN 0.491 nan 8.370 nan 0.000 0.465 425 G N 0.504 109.295 108.800 -0.014 0.000 2.418 425 G HA2 -0.191 3.770 3.960 0.001 0.000 0.217 425 G HA3 -0.191 3.770 3.960 0.001 0.000 0.217 425 G C 1.775 176.666 174.900 -0.015 0.000 1.158 425 G CA 0.376 45.466 45.100 -0.016 0.000 0.771 425 G HN 0.262 nan 8.290 nan 0.000 0.545 426 I N 0.318 120.861 120.570 -0.046 0.000 2.113 426 I HA -0.160 4.011 4.170 0.001 0.000 0.238 426 I C 2.807 178.970 176.117 0.077 0.000 1.070 426 I CA 0.659 61.927 61.300 -0.053 0.000 1.332 426 I CB -0.527 37.302 38.000 -0.285 0.000 1.044 426 I HN 0.010 nan 8.210 nan 0.000 0.402 427 V N 1.375 121.322 119.914 0.054 0.000 2.324 427 V HA -0.350 3.771 4.120 0.001 0.000 0.250 427 V C 2.688 178.882 176.094 0.166 0.000 1.060 427 V CA 2.091 64.475 62.300 0.140 0.000 1.042 427 V CB -1.203 30.663 31.823 0.071 0.000 0.650 427 V HN 0.552 nan 8.190 nan 0.000 0.450 428 A N -0.433 122.436 122.820 0.082 0.000 2.131 428 A HA -0.111 4.210 4.320 0.001 0.000 0.220 428 A C 2.095 179.699 177.584 0.033 0.000 1.158 428 A CA 1.487 53.557 52.037 0.056 0.000 0.665 428 A CB -0.545 18.473 19.000 0.030 0.000 0.795 428 A HN 0.587 nan 8.150 nan 0.000 0.460 429 L N -2.109 119.112 121.223 -0.004 0.000 2.492 429 L HA 0.121 4.462 4.340 0.001 0.000 0.223 429 L C 0.072 176.748 176.870 -0.323 0.000 1.132 429 L CA -0.109 54.628 54.840 -0.173 0.000 0.850 429 L CB -0.231 41.645 42.059 -0.304 0.000 0.966 429 L HN 0.264 nan 8.230 nan 0.000 0.454 430 F N 0.231 120.114 119.950 -0.111 0.000 2.397 430 F HA 0.520 5.049 4.527 0.003 0.000 0.331 430 F C 0.929 176.689 175.800 -0.067 0.000 1.090 430 F CA -0.938 56.986 58.000 -0.126 0.000 1.065 430 F CB 0.820 39.762 39.000 -0.098 0.000 1.184 430 F HN -0.185 nan 8.300 nan 0.000 0.499 431 A N 1.363 124.260 122.820 0.128 0.000 2.366 431 A HA 0.147 4.468 4.320 0.001 0.000 0.250 431 A C 0.990 178.628 177.584 0.090 0.000 1.099 431 A CA 0.002 52.086 52.037 0.079 0.000 0.794 431 A CB 0.007 19.038 19.000 0.052 0.000 1.056 431 A HN 0.816 nan 8.150 nan 0.000 0.499 432 D N -0.552 119.882 120.400 0.057 0.000 2.277 432 D HA -0.114 4.527 4.640 0.001 0.000 0.208 432 D C 0.467 176.786 176.300 0.032 0.000 0.962 432 D CA 1.230 55.256 54.000 0.044 0.000 0.865 432 D CB -0.103 40.717 40.800 0.032 0.000 0.939 432 D HN 0.579 nan 8.370 nan 0.000 0.510 433 D N -0.024 120.396 120.400 0.032 0.000 2.402 433 D HA 0.248 4.889 4.640 0.001 0.000 0.216 433 D C 0.559 176.872 176.300 0.022 0.000 1.128 433 D CA -0.501 53.512 54.000 0.021 0.000 0.833 433 D CB -0.261 40.550 40.800 0.019 0.000 0.971 433 D HN 0.209 nan 8.370 nan 0.000 0.503 434 A N 0.781 123.626 122.820 0.041 0.000 2.366 434 A HA 0.533 4.854 4.320 0.001 0.000 0.250 434 A C 0.659 178.243 177.584 0.000 0.000 1.099 434 A CA 0.120 52.189 52.037 0.054 0.000 0.794 434 A CB 0.115 19.217 19.000 0.170 0.000 1.056 434 A HN 0.357 nan 8.150 nan 0.000 0.499 435 T N -2.502 112.054 114.554 0.004 0.000 2.893 435 T HA 0.623 4.974 4.350 0.001 0.000 0.291 435 T C -0.933 173.736 174.700 -0.052 0.000 1.028 435 T CA -0.686 61.390 62.100 -0.040 0.000 0.995 435 T CB 1.441 70.296 68.868 -0.022 0.000 1.051 435 T HN 0.732 nan 8.240 nan 0.000 0.470 436 V N 2.065 121.904 119.914 -0.125 0.000 2.419 436 V HA 0.440 4.561 4.120 0.001 0.000 0.287 436 V C -0.285 175.688 176.094 -0.201 0.000 1.017 436 V CA -0.662 61.549 62.300 -0.147 0.000 0.844 436 V CB 1.259 32.919 31.823 -0.272 0.000 1.011 436 V HN 1.070 nan 8.190 nan 0.000 0.429 437 E N 4.051 124.194 120.200 -0.094 0.000 2.103 437 E HA 0.357 4.708 4.350 0.001 0.000 0.254 437 E C -1.237 175.330 176.600 -0.055 0.000 0.940 437 E CA -0.343 55.998 56.400 -0.099 0.000 0.771 437 E CB 0.650 30.324 29.700 -0.042 0.000 1.153 437 E HN 0.651 nan 8.360 nan 0.000 0.428 438 D N 5.868 126.181 120.400 -0.144 0.000 2.575 438 D HA 0.297 4.938 4.640 0.001 0.000 0.250 438 D C -2.518 173.841 176.300 0.099 0.000 1.279 438 D CA -1.858 52.178 54.000 0.061 0.000 0.925 438 D CB 1.809 42.684 40.800 0.125 0.000 1.261 438 D HN 0.267 nan 8.370 nan 0.000 0.567 439 P HA 0.251 nan 4.420 nan 0.000 0.297 439 P C -0.196 177.047 177.300 -0.094 0.000 1.307 439 P CA -0.600 62.504 63.100 0.006 0.000 0.773 439 P CB 0.906 32.209 31.700 -0.661 0.000 1.265 440 V N 0.041 119.888 119.914 -0.111 0.000 2.599 440 V HA 0.290 4.410 4.120 0.001 0.000 0.300 440 V C 1.681 177.697 176.094 -0.130 0.000 1.034 440 V CA 2.008 64.254 62.300 -0.090 0.000 1.115 440 V CB -0.506 31.275 31.823 -0.071 0.000 0.934 440 V HN 1.110 nan 8.190 nan 0.000 0.485 441 G N 3.607 112.349 108.800 -0.098 0.000 2.179 441 G HA2 -0.200 3.760 3.960 0.001 0.000 0.220 441 G HA3 -0.200 3.760 3.960 0.001 0.000 0.220 441 G C 0.239 175.082 174.900 -0.095 0.000 0.990 441 G CA 0.220 45.262 45.100 -0.098 0.000 0.646 441 G HN 1.235 nan 8.290 nan 0.000 0.517 442 S N -0.473 115.169 115.700 -0.097 0.000 2.747 442 S HA 0.722 5.193 4.470 0.001 0.000 0.300 442 S C -0.239 174.312 174.600 -0.081 0.000 1.121 442 S CA -0.481 57.665 58.200 -0.089 0.000 0.995 442 S CB 1.798 64.941 63.200 -0.094 0.000 1.113 442 S HN 0.185 nan 8.310 nan 0.000 0.547 443 E N 2.147 122.301 120.200 -0.077 0.000 2.265 443 E HA 0.334 4.685 4.350 0.001 0.000 0.272 443 E C -2.429 174.113 176.600 -0.098 0.000 1.067 443 E CA -1.329 55.027 56.400 -0.073 0.000 0.900 443 E CB -0.344 29.320 29.700 -0.060 0.000 1.017 443 E HN 0.411 nan 8.360 nan 0.000 0.431 444 P HA 0.127 nan 4.420 nan 0.000 0.271 444 P C -0.654 176.575 177.300 -0.118 0.000 1.216 444 P CA -0.331 62.702 63.100 -0.111 0.000 0.771 444 P CB 0.679 32.334 31.700 -0.075 0.000 0.864 445 R N 1.395 121.795 120.500 -0.168 0.000 2.340 445 R HA 0.491 4.832 4.340 0.001 0.000 0.300 445 R C 0.301 176.536 176.300 -0.108 0.000 1.069 445 R CA 0.073 56.087 56.100 -0.143 0.000 0.984 445 R CB 0.492 30.675 30.300 -0.196 0.000 1.003 445 R HN 0.313 nan 8.270 nan 0.000 0.459 446 S N 1.771 117.428 115.700 -0.072 0.000 2.478 446 S HA 0.746 5.217 4.470 0.001 0.000 0.312 446 S C -0.622 173.954 174.600 -0.040 0.000 1.094 446 S CA 0.243 58.413 58.200 -0.051 0.000 1.081 446 S CB 1.001 64.181 63.200 -0.034 0.000 1.007 446 S HN 0.930 nan 8.310 nan 0.000 0.475 447 G N 3.356 112.134 108.800 -0.036 0.000 2.697 447 G HA2 -0.144 3.817 3.960 0.001 0.000 0.686 447 G HA3 -0.144 3.817 3.960 0.001 0.000 0.686 447 G C 0.388 175.273 174.900 -0.025 0.000 1.179 447 G CA -0.227 44.861 45.100 -0.021 0.000 0.765 447 G HN 0.755 nan 8.290 nan 0.000 0.649 448 T N 1.181 115.732 114.554 -0.005 0.000 2.699 448 T HA -0.060 4.291 4.350 0.001 0.000 0.268 448 T C 2.897 177.604 174.700 0.011 0.000 1.036 448 T CA 3.069 65.172 62.100 0.006 0.000 1.147 448 T CB -0.405 68.478 68.868 0.024 0.000 0.862 448 T HN 1.704 nan 8.240 nan 0.000 0.446 449 A N 1.437 124.263 122.820 0.011 0.000 1.902 449 A HA 0.171 4.491 4.320 0.001 0.000 0.217 449 A C 2.674 180.271 177.584 0.022 0.000 1.181 449 A CA 1.859 53.907 52.037 0.017 0.000 0.623 449 A CB -1.131 17.876 19.000 0.012 0.000 0.818 449 A HN 0.531 nan 8.150 nan 0.000 0.443 450 A N -0.264 122.560 122.820 0.007 0.000 1.930 450 A HA -0.009 4.311 4.320 0.001 0.000 0.217 450 A C 2.115 179.718 177.584 0.033 0.000 1.175 450 A CA 1.420 53.462 52.037 0.008 0.000 0.627 450 A CB -0.533 18.453 19.000 -0.023 0.000 0.815 450 A HN 0.498 nan 8.150 nan 0.000 0.443 451 I N -1.217 119.360 120.570 0.011 0.000 2.286 451 I HA -0.192 3.979 4.170 0.001 0.000 0.245 451 I C 2.707 178.954 176.117 0.217 0.000 1.104 451 I CA 1.396 62.730 61.300 0.056 0.000 1.397 451 I CB -0.338 37.575 38.000 -0.146 0.000 1.072 451 I HN 0.348 nan 8.210 nan 0.000 0.417 452 R N 1.191 121.769 120.500 0.130 0.000 2.096 452 R HA -0.226 4.114 4.340 0.001 0.000 0.235 452 R C 2.197 178.573 176.300 0.127 0.000 1.127 452 R CA 1.740 57.925 56.100 0.141 0.000 0.968 452 R CB -0.145 30.201 30.300 0.075 0.000 0.861 452 R HN 0.391 nan 8.270 nan 0.000 0.440 453 E N -0.489 119.769 120.200 0.097 0.000 2.150 453 E HA -0.213 4.138 4.350 0.001 0.000 0.193 453 E C 1.665 178.309 176.600 0.074 0.000 0.985 453 E CA 1.024 57.465 56.400 0.068 0.000 0.814 453 E CB -0.195 29.537 29.700 0.054 0.000 0.752 453 E HN 0.351 nan 8.360 nan 0.000 0.466 454 F N 0.279 120.194 119.950 -0.058 0.000 2.113 454 F HA -0.168 4.358 4.527 -0.000 0.000 0.297 454 F C 1.554 177.229 175.800 -0.209 0.000 1.103 454 F CA 1.492 59.394 58.000 -0.163 0.000 1.248 454 F CB -0.585 38.255 39.000 -0.266 0.000 0.999 454 F HN 0.043 nan 8.300 nan 0.000 0.475 455 Y N 0.167 120.332 120.300 -0.226 0.000 2.293 455 Y HA -0.026 4.523 4.550 -0.001 0.000 0.291 455 Y C 2.623 178.377 175.900 -0.242 0.000 1.137 455 Y CA 1.166 59.072 58.100 -0.324 0.000 1.202 455 Y CB -0.989 37.414 38.460 -0.095 0.000 0.990 455 Y HN 0.173 nan 8.280 nan 0.000 0.537 456 A N 0.415 123.228 122.820 -0.013 0.000 1.902 456 A HA -0.210 4.111 4.320 0.001 0.000 0.217 456 A C 2.080 179.604 177.584 -0.100 0.000 1.181 456 A CA 1.882 53.898 52.037 -0.034 0.000 0.623 456 A CB -0.613 18.383 19.000 -0.007 0.000 0.818 456 A HN 0.421 nan 8.150 nan 0.000 0.443 457 N N 0.300 118.911 118.700 -0.149 0.000 2.120 457 N HA -0.096 4.645 4.740 0.001 0.000 0.188 457 N C 1.955 177.313 175.510 -0.253 0.000 1.024 457 N CA 1.627 54.574 53.050 -0.172 0.000 0.852 457 N CB -0.399 37.996 38.487 -0.154 0.000 1.003 457 N HN 0.441 nan 8.380 nan 0.000 0.424 458 S N 1.057 116.518 115.700 -0.399 0.000 2.399 458 S HA 0.023 4.494 4.470 0.001 0.000 0.231 458 S C 1.737 176.173 174.600 -0.273 0.000 1.022 458 S CA 0.556 58.498 58.200 -0.430 0.000 0.983 458 S CB -0.085 62.724 63.200 -0.652 0.000 0.803 458 S HN 0.287 nan 8.310 nan 0.000 0.480 459 L N 0.835 121.950 121.223 -0.181 0.000 2.645 459 L HA 0.191 4.532 4.340 0.001 0.000 0.234 459 L C 1.815 178.627 176.870 -0.096 0.000 1.165 459 L CA 0.090 54.863 54.840 -0.112 0.000 0.944 459 L CB -0.166 41.856 42.059 -0.063 0.000 1.149 459 L HN 0.074 nan 8.230 nan 0.000 0.446 460 K N 0.600 120.926 120.400 -0.123 0.000 2.147 460 K HA 0.028 4.349 4.320 0.001 0.000 0.205 460 K C 0.434 176.998 176.600 -0.059 0.000 1.049 460 K CA 1.030 57.266 56.287 -0.086 0.000 0.936 460 K CB 0.061 32.497 32.500 -0.107 0.000 0.722 460 K HN 0.193 nan 8.250 nan 0.000 0.446 461 L N 1.649 122.818 121.223 -0.090 0.000 2.334 461 L HA 0.382 4.722 4.340 0.001 0.000 0.276 461 L C -2.260 174.601 176.870 -0.014 0.000 1.014 461 L CA -2.549 52.274 54.840 -0.029 0.000 0.815 461 L CB 1.752 43.786 42.059 -0.041 0.000 1.268 461 L HN -0.016 nan 8.230 nan 0.000 0.428 462 P HA 0.119 nan 4.420 nan 0.000 0.267 462 P C -1.187 176.149 177.300 0.059 0.000 1.209 462 P CA 0.093 63.212 63.100 0.031 0.000 0.763 462 P CB 0.591 32.315 31.700 0.040 0.000 0.816 463 L N 2.645 123.890 121.223 0.038 0.000 2.317 463 L HA 0.635 4.976 4.340 0.001 0.000 0.281 463 L C 0.565 177.472 176.870 0.063 0.000 1.024 463 L CA -0.995 53.886 54.840 0.069 0.000 0.810 463 L CB 1.777 43.855 42.059 0.030 0.000 1.240 463 L HN 0.335 nan 8.230 nan 0.000 0.427 464 A N 3.990 126.864 122.820 0.091 0.000 2.322 464 A HA 0.692 5.013 4.320 0.001 0.000 0.327 464 A C -0.572 177.066 177.584 0.090 0.000 1.394 464 A CA -0.434 51.644 52.037 0.068 0.000 0.921 464 A CB 0.589 19.625 19.000 0.060 0.000 1.153 464 A HN 0.412 nan 8.150 nan 0.000 0.523 465 V N 3.060 123.019 119.914 0.075 0.000 2.555 465 V HA 0.631 4.752 4.120 0.001 0.000 0.302 465 V C -0.506 175.647 176.094 0.099 0.000 1.038 465 V CA -0.610 61.758 62.300 0.114 0.000 0.887 465 V CB 1.650 33.512 31.823 0.065 0.000 0.991 465 V HN 0.884 nan 8.190 nan 0.000 0.434 466 E N 3.795 124.091 120.200 0.159 0.000 2.321 466 E HA 0.452 4.803 4.350 0.001 0.000 0.278 466 E C -1.341 175.378 176.600 0.199 0.000 0.902 466 E CA -0.748 55.729 56.400 0.128 0.000 0.758 466 E CB 2.968 32.724 29.700 0.094 0.000 1.213 466 E HN 0.468 nan 8.360 nan 0.000 0.426 467 L N 1.890 123.202 121.223 0.149 0.000 2.410 467 L HA 0.121 4.461 4.340 0.001 0.000 0.273 467 L C 1.512 178.474 176.870 0.153 0.000 1.152 467 L CA 0.211 55.166 54.840 0.192 0.000 0.855 467 L CB 0.359 42.480 42.059 0.102 0.000 1.129 467 L HN 0.726 nan 8.230 nan 0.000 0.463 468 T N -0.813 113.846 114.554 0.174 0.000 3.044 468 T HA 0.183 4.534 4.350 0.001 0.000 0.250 468 T C 0.588 175.337 174.700 0.082 0.000 1.081 468 T CA 0.073 62.236 62.100 0.105 0.000 1.040 468 T CB 0.377 69.296 68.868 0.085 0.000 0.962 468 T HN 0.603 nan 8.240 nan 0.000 0.506 469 Q N 0.583 120.443 119.800 0.101 0.000 2.648 469 Q HA 0.311 4.652 4.340 0.001 0.000 0.300 469 Q C -1.232 174.813 176.000 0.076 0.000 0.954 469 Q CA -1.106 54.743 55.803 0.076 0.000 0.757 469 Q CB 1.951 30.732 28.738 0.073 0.000 1.482 469 Q HN 0.579 nan 8.270 nan 0.000 0.437 470 E N 0.170 120.402 120.200 0.054 0.000 2.415 470 E HA 0.201 4.552 4.350 0.001 0.000 0.262 470 E C -0.603 176.030 176.600 0.055 0.000 1.038 470 E CA -0.278 56.145 56.400 0.040 0.000 0.921 470 E CB 0.583 30.299 29.700 0.027 0.000 0.950 470 E HN 0.136 nan 8.360 nan 0.000 0.438 471 V N 2.604 122.537 119.914 0.032 0.000 2.583 471 V HA 0.158 4.279 4.120 0.001 0.000 0.287 471 V C 0.208 176.323 176.094 0.035 0.000 1.051 471 V CA -0.371 61.952 62.300 0.038 0.000 1.010 471 V CB 0.886 32.685 31.823 -0.040 0.000 0.988 471 V HN 0.580 nan 8.190 nan 0.000 0.478 472 R N 3.261 123.797 120.500 0.060 0.000 2.255 472 R HA 0.746 5.087 4.340 0.001 0.000 0.326 472 R C -0.356 175.967 176.300 0.038 0.000 0.986 472 R CA 0.014 56.143 56.100 0.048 0.000 0.847 472 R CB 1.519 31.858 30.300 0.065 0.000 1.111 472 R HN 0.895 nan 8.270 nan 0.000 0.452 473 A N 1.887 124.717 122.820 0.017 0.000 2.398 473 A HA 0.794 5.115 4.320 0.001 0.000 0.301 473 A C -1.415 176.171 177.584 0.004 0.000 1.041 473 A CA -0.776 51.263 52.037 0.002 0.000 0.711 473 A CB 1.756 20.728 19.000 -0.046 0.000 1.240 473 A HN 0.499 nan 8.150 nan 0.000 0.420 474 V N 1.265 121.191 119.914 0.020 0.000 3.174 474 V HA 0.558 4.679 4.120 0.001 0.000 0.280 474 V C 0.261 176.383 176.094 0.047 0.000 1.554 474 V CA 0.611 62.926 62.300 0.025 0.000 1.016 474 V CB 1.645 33.489 31.823 0.035 0.000 1.197 474 V HN 2.874 nan 8.190 nan 0.000 0.453 475 A N 4.704 127.547 122.820 0.039 0.000 2.640 475 A HA -0.152 4.169 4.320 0.001 0.000 0.300 475 A C 0.851 178.485 177.584 0.084 0.000 1.499 475 A CA 1.437 53.508 52.037 0.056 0.000 0.759 475 A CB -2.036 17.004 19.000 0.066 0.000 1.048 475 A HN 2.115 nan 8.150 nan 0.000 0.450 476 N N -1.531 117.209 118.700 0.067 0.000 2.741 476 N HA -0.160 4.580 4.740 0.001 0.000 0.250 476 N C -0.191 175.480 175.510 0.268 0.000 1.115 476 N CA 2.002 55.128 53.050 0.127 0.000 0.724 476 N CB -1.013 37.562 38.487 0.146 0.000 1.090 476 N HN 1.014 nan 8.380 nan 0.000 0.558 477 E N -0.774 119.549 120.200 0.206 0.000 2.383 477 E HA 0.814 5.165 4.350 0.001 0.000 0.275 477 E C -0.902 175.778 176.600 0.134 0.000 0.918 477 E CA -0.763 55.769 56.400 0.220 0.000 0.764 477 E CB 2.286 32.113 29.700 0.213 0.000 1.252 477 E HN 0.219 nan 8.360 nan 0.000 0.449 478 A N 0.936 123.796 122.820 0.065 0.000 2.549 478 A HA 0.852 5.172 4.320 0.001 0.000 0.297 478 A C -1.625 175.936 177.584 -0.037 0.000 1.061 478 A CA -0.409 51.668 52.037 0.067 0.000 0.690 478 A CB 1.813 20.926 19.000 0.188 0.000 1.287 478 A HN 0.561 nan 8.150 nan 0.000 0.402 479 A N 0.942 123.802 122.820 0.067 0.000 2.414 479 A HA 0.950 5.271 4.320 0.001 0.000 0.306 479 A C -0.982 176.739 177.584 0.228 0.000 1.054 479 A CA -0.525 51.568 52.037 0.093 0.000 0.724 479 A CB 0.785 19.850 19.000 0.108 0.000 1.267 479 A HN 1.899 nan 8.150 nan 0.000 0.418 480 F N -0.340 119.593 119.950 -0.028 0.000 2.591 480 F HA 0.837 5.364 4.527 0.000 0.000 0.309 480 F C -0.131 175.794 175.800 0.208 0.000 1.098 480 F CA -1.342 56.681 58.000 0.039 0.000 0.937 480 F CB 1.303 40.268 39.000 -0.059 0.000 1.250 480 F HN 0.743 nan 8.300 nan 0.000 0.447 481 A N 3.601 126.596 122.820 0.292 0.000 2.301 481 A HA 0.894 5.215 4.320 0.001 0.000 0.312 481 A C -1.087 176.720 177.584 0.372 0.000 1.182 481 A CA -0.445 51.709 52.037 0.195 0.000 0.826 481 A CB 0.204 19.266 19.000 0.103 0.000 1.134 481 A HN 1.219 nan 8.150 nan 0.000 0.501 482 F N 1.109 121.102 119.950 0.072 0.000 2.877 482 F HA 0.796 5.324 4.527 0.001 0.000 0.319 482 F C -1.197 174.643 175.800 0.066 0.000 1.174 482 F CA -1.390 56.672 58.000 0.103 0.000 0.903 482 F CB 1.206 40.324 39.000 0.196 0.000 1.357 482 F HN 0.546 nan 8.300 nan 0.000 0.472 483 I N 0.689 121.387 120.570 0.214 0.000 2.730 483 I HA 0.791 4.962 4.170 0.001 0.000 0.298 483 I C -1.768 174.492 176.117 0.238 0.000 1.089 483 I CA -1.351 59.990 61.300 0.069 0.000 1.041 483 I CB 1.302 39.330 38.000 0.046 0.000 1.235 483 I HN 0.553 nan 8.210 nan 0.000 0.423 484 V N 4.040 124.049 119.914 0.159 0.000 2.407 484 V HA 0.497 4.618 4.120 0.001 0.000 0.291 484 V C 0.211 176.419 176.094 0.190 0.000 1.018 484 V CA -0.200 62.235 62.300 0.225 0.000 0.842 484 V CB 1.498 33.465 31.823 0.240 0.000 0.996 484 V HN 0.890 nan 8.190 nan 0.000 0.426 485 S N 5.732 121.526 115.700 0.157 0.000 2.475 485 S HA 0.916 5.387 4.470 0.001 0.000 0.298 485 S C -0.667 174.029 174.600 0.160 0.000 1.119 485 S CA -0.471 57.755 58.200 0.042 0.000 1.085 485 S CB 1.169 64.371 63.200 0.003 0.000 1.028 485 S HN 0.665 nan 8.310 nan 0.000 0.489 486 F N -0.358 119.601 119.950 0.015 0.000 2.741 486 F HA 0.737 5.266 4.527 0.003 0.000 0.313 486 F C -0.962 174.865 175.800 0.044 0.000 1.153 486 F CA -1.100 56.912 58.000 0.020 0.000 0.931 486 F CB 1.240 40.239 39.000 -0.002 0.000 1.335 486 F HN 0.468 nan 8.300 nan 0.000 0.460 487 E N 0.664 121.036 120.200 0.286 0.000 2.234 487 E HA 0.403 4.754 4.350 0.001 0.000 0.266 487 E C -2.438 174.384 176.600 0.370 0.000 0.877 487 E CA -0.882 55.640 56.400 0.203 0.000 0.758 487 E CB 2.325 32.090 29.700 0.109 0.000 1.170 487 E HN 0.701 nan 8.360 nan 0.000 0.415 488 Y N 3.979 124.380 120.300 0.168 0.000 2.327 488 Y HA 0.181 4.733 4.550 0.002 0.000 0.325 488 Y C -0.770 175.180 175.900 0.082 0.000 0.999 488 Y CA -0.663 57.524 58.100 0.145 0.000 1.195 488 Y CB 0.872 39.451 38.460 0.198 0.000 1.132 488 Y HN 0.735 nan 8.280 nan 0.000 0.455 489 Q N 4.458 124.135 119.800 -0.206 0.000 2.460 489 Q HA -0.223 4.118 4.340 0.001 0.000 0.311 489 Q C 1.063 177.010 176.000 -0.088 0.000 1.396 489 Q CA 1.108 56.772 55.803 -0.232 0.000 0.838 489 Q CB -1.450 27.045 28.738 -0.405 0.000 1.140 489 Q HN 1.359 nan 8.270 nan 0.000 0.415 490 G N 0.434 109.218 108.800 -0.026 0.000 2.189 490 G HA2 -0.402 3.559 3.960 0.001 0.000 0.267 490 G HA3 -0.402 3.559 3.960 0.001 0.000 0.267 490 G C 0.085 174.988 174.900 0.005 0.000 0.975 490 G CA 0.568 45.663 45.100 -0.008 0.000 0.644 490 G HN 0.450 nan 8.290 nan 0.000 0.537 491 R N 0.625 121.139 120.500 0.023 0.000 2.198 491 R HA 0.453 4.794 4.340 0.001 0.000 0.339 491 R C -0.186 176.128 176.300 0.023 0.000 1.020 491 R CA -0.680 55.440 56.100 0.033 0.000 0.864 491 R CB 0.491 30.830 30.300 0.066 0.000 1.105 491 R HN 0.025 nan 8.270 nan 0.000 0.463 492 K N 3.642 124.026 120.400 -0.028 0.000 2.227 492 K HA 0.225 4.546 4.320 0.001 0.000 0.280 492 K C -1.264 175.225 176.600 -0.185 0.000 1.041 492 K CA -0.018 56.212 56.287 -0.095 0.000 0.905 492 K CB 1.440 33.902 32.500 -0.064 0.000 1.068 492 K HN 0.639 nan 8.250 nan 0.000 0.470 493 T N 1.999 116.298 114.554 -0.426 0.000 2.906 493 T HA 0.463 4.813 4.350 0.001 0.000 0.295 493 T C -1.059 173.269 174.700 -0.619 0.000 1.061 493 T CA -0.615 61.169 62.100 -0.526 0.000 1.000 493 T CB 1.891 70.355 68.868 -0.673 0.000 1.103 493 T HN 0.251 nan 8.240 nan 0.000 0.486 494 V N 2.513 122.251 119.914 -0.294 0.000 2.482 494 V HA 0.425 4.545 4.120 0.001 0.000 0.295 494 V C -0.496 175.599 176.094 0.002 0.000 1.026 494 V CA -0.770 61.448 62.300 -0.137 0.000 0.856 494 V CB 1.754 33.555 31.823 -0.037 0.000 1.001 494 V HN 0.733 nan 8.190 nan 0.000 0.424 495 V N 4.046 123.958 119.914 -0.004 0.000 2.394 495 V HA 0.708 4.829 4.120 0.001 0.000 0.282 495 V C 0.566 176.610 176.094 -0.083 0.000 1.031 495 V CA -0.289 61.994 62.300 -0.029 0.000 0.881 495 V CB 1.683 33.422 31.823 -0.142 0.000 0.982 495 V HN 0.962 nan 8.190 nan 0.000 0.451 496 A N 8.475 131.281 122.820 -0.024 0.000 2.511 496 A HA 0.800 5.121 4.320 0.001 0.000 0.340 496 A C -2.448 175.016 177.584 -0.199 0.000 1.396 496 A CA -1.310 50.656 52.037 -0.118 0.000 0.887 496 A CB 0.408 19.433 19.000 0.041 0.000 1.145 496 A HN 0.619 nan 8.150 nan 0.000 0.497 497 P HA 0.689 nan 4.420 nan 0.000 0.309 497 P C -0.787 176.245 177.300 -0.446 0.000 1.302 497 P CA -0.776 62.111 63.100 -0.356 0.000 0.835 497 P CB 1.759 33.245 31.700 -0.357 0.000 1.324 498 I N 0.628 121.101 120.570 -0.162 0.000 2.468 498 I HA 0.277 4.448 4.170 0.001 0.000 0.285 498 I C -0.679 175.397 176.117 -0.069 0.000 1.039 498 I CA -0.465 60.770 61.300 -0.108 0.000 1.074 498 I CB 1.647 39.631 38.000 -0.028 0.000 1.228 498 I HN 0.096 nan 8.210 nan 0.000 0.436 499 D N 4.244 124.491 120.400 -0.255 0.000 2.229 499 D HA 0.340 4.981 4.640 0.001 0.000 0.249 499 D C -0.555 175.558 176.300 -0.313 0.000 1.027 499 D CA 0.094 53.884 54.000 -0.350 0.000 0.923 499 D CB 1.321 41.626 40.800 -0.825 0.000 1.174 499 D HN 0.365 nan 8.370 nan 0.000 0.443 500 H N 2.355 121.375 119.070 -0.084 0.000 2.609 500 H HA 0.296 4.852 4.556 0.000 0.000 0.344 500 H C -1.327 174.173 175.328 0.286 0.000 1.040 500 H CA -0.416 55.672 56.048 0.066 0.000 1.216 500 H CB 0.455 30.267 29.762 0.083 0.000 1.529 500 H HN 0.137 nan 8.280 nan 0.000 0.519 501 F N 3.320 123.104 119.950 -0.276 0.000 2.450 501 F HA 0.461 4.991 4.527 0.004 0.000 0.332 501 F C 0.545 176.159 175.800 -0.311 0.000 1.093 501 F CA -0.910 56.932 58.000 -0.264 0.000 1.003 501 F CB 1.502 40.276 39.000 -0.376 0.000 1.151 501 F HN 0.485 nan 8.300 nan 0.000 0.474 502 R N 2.792 123.251 120.500 -0.068 0.000 2.480 502 R HA 0.597 4.937 4.340 0.001 0.000 0.306 502 R C -1.935 174.264 176.300 -0.169 0.000 0.958 502 R CA -0.366 55.768 56.100 0.058 0.000 0.861 502 R CB 0.955 31.360 30.300 0.175 0.000 1.171 502 R HN 0.386 nan 8.270 nan 0.000 0.445 503 F N 2.930 122.908 119.950 0.045 0.000 2.458 503 F HA 0.364 4.893 4.527 0.003 0.000 0.330 503 F C 0.861 176.680 175.800 0.031 0.000 1.082 503 F CA -0.604 57.407 58.000 0.019 0.000 0.995 503 F CB 1.473 40.497 39.000 0.039 0.000 1.170 503 F HN 0.590 nan 8.300 nan 0.000 0.478 504 N N 0.088 118.902 118.700 0.190 0.000 2.538 504 N HA 0.373 5.114 4.740 0.001 0.000 0.292 504 N C 1.118 176.692 175.510 0.108 0.000 1.262 504 N CA -0.420 52.702 53.050 0.119 0.000 0.976 504 N CB 0.910 39.439 38.487 0.071 0.000 1.161 504 N HN 0.661 nan 8.380 nan 0.000 0.598 505 G N -0.531 108.308 108.800 0.064 0.000 2.442 505 G HA2 -0.261 3.700 3.960 0.001 0.000 0.219 505 G HA3 -0.261 3.700 3.960 0.001 0.000 0.219 505 G C 1.276 176.188 174.900 0.021 0.000 1.141 505 G CA 0.949 46.071 45.100 0.037 0.000 0.763 505 G HN 0.724 nan 8.290 nan 0.000 0.554 506 A N -0.257 122.580 122.820 0.028 0.000 2.235 506 A HA 0.456 4.777 4.320 0.001 0.000 0.208 506 A C 2.009 179.602 177.584 0.015 0.000 1.172 506 A CA 1.258 53.301 52.037 0.010 0.000 0.786 506 A CB -0.586 18.425 19.000 0.017 0.000 0.804 506 A HN 1.655 nan 8.150 nan 0.000 0.479 507 G N -0.732 108.110 108.800 0.069 0.000 2.143 507 G HA2 -0.258 3.702 3.960 0.001 0.000 0.249 507 G HA3 -0.258 3.702 3.960 0.001 0.000 0.249 507 G C 0.125 175.248 174.900 0.372 0.000 0.981 507 G CA 0.615 45.818 45.100 0.172 0.000 0.665 507 G HN 0.613 nan 8.290 nan 0.000 0.528 508 K N -0.338 120.182 120.400 0.201 0.000 2.095 508 K HA 0.630 4.951 4.320 0.001 0.000 0.252 508 K C 0.426 176.979 176.600 -0.078 0.000 0.977 508 K CA -0.907 55.423 56.287 0.073 0.000 0.900 508 K CB 2.223 34.736 32.500 0.023 0.000 1.060 508 K HN 0.005 nan 8.250 nan 0.000 0.449 509 V N 3.128 122.785 119.914 -0.429 0.000 2.470 509 V HA -0.027 4.093 4.120 0.001 0.000 0.276 509 V C 1.096 177.010 176.094 -0.300 0.000 1.040 509 V CA -0.024 61.812 62.300 -0.773 0.000 1.008 509 V CB 0.889 31.831 31.823 -1.468 0.000 0.990 509 V HN 0.749 nan 8.190 nan 0.000 0.477 510 V N 1.699 121.508 119.914 -0.175 0.000 3.565 510 V HA 0.357 4.478 4.120 0.001 0.000 0.260 510 V C 0.698 176.810 176.094 0.029 0.000 1.231 510 V CA 0.623 62.915 62.300 -0.012 0.000 1.100 510 V CB 0.628 32.458 31.823 0.012 0.000 0.807 510 V HN 0.691 nan 8.190 nan 0.000 0.454 511 S N 1.195 116.893 115.700 -0.005 0.000 2.566 511 S HA 0.780 5.251 4.470 0.001 0.000 0.273 511 S C -1.027 173.644 174.600 0.119 0.000 1.157 511 S CA -0.504 57.741 58.200 0.075 0.000 0.938 511 S CB 1.675 64.928 63.200 0.089 0.000 1.087 511 S HN 0.767 nan 8.310 nan 0.000 0.474 512 M N 3.986 123.712 119.600 0.210 0.000 2.386 512 M HA 0.721 5.202 4.480 0.001 0.000 0.293 512 M C -1.616 174.848 176.300 0.274 0.000 1.120 512 M CA -0.148 55.359 55.300 0.345 0.000 0.909 512 M CB 1.879 34.752 32.600 0.454 0.000 1.661 512 M HN 0.538 nan 8.290 nan 0.000 0.452 513 R N 2.688 123.363 120.500 0.292 0.000 2.574 513 R HA 0.884 5.225 4.340 0.001 0.000 0.288 513 R C -1.442 174.987 176.300 0.215 0.000 1.004 513 R CA -0.901 55.314 56.100 0.192 0.000 0.895 513 R CB 2.393 32.764 30.300 0.118 0.000 1.191 513 R HN 0.951 nan 8.270 nan 0.000 0.444 514 A N 4.034 126.996 122.820 0.237 0.000 2.256 514 A HA 0.407 4.728 4.320 0.001 0.000 0.317 514 A C -0.716 177.070 177.584 0.337 0.000 1.318 514 A CA -0.552 51.683 52.037 0.330 0.000 0.894 514 A CB 0.485 19.773 19.000 0.479 0.000 1.165 514 A HN 0.700 nan 8.150 nan 0.000 0.525 515 L N 5.893 127.259 121.223 0.239 0.000 2.264 515 L HA 0.643 4.983 4.340 0.001 0.000 0.287 515 L C -0.949 176.056 176.870 0.225 0.000 1.039 515 L CA -0.348 54.573 54.840 0.135 0.000 0.829 515 L CB 0.262 42.356 42.059 0.059 0.000 1.211 515 L HN 0.848 nan 8.230 nan 0.000 0.427 516 W N 3.644 124.926 121.300 -0.031 0.000 3.248 516 W HA 0.771 5.431 4.660 -0.001 0.000 0.311 516 W C -0.893 175.607 176.519 -0.031 0.000 1.258 516 W CA -1.227 56.092 57.345 -0.043 0.000 1.191 516 W CB 0.840 30.268 29.460 -0.052 0.000 1.389 516 W HN 0.548 nan 8.180 nan 0.000 0.561 517 G N 0.128 108.951 108.800 0.039 0.000 3.015 517 G HA2 0.357 4.318 3.960 0.001 0.000 0.281 517 G HA3 0.357 4.318 3.960 0.001 0.000 0.281 517 G C 0.044 174.958 174.900 0.023 0.000 1.386 517 G CA -0.650 44.379 45.100 -0.118 0.000 0.959 517 G HN 0.511 nan 8.290 nan 0.000 0.522 518 E N -0.357 119.822 120.200 -0.035 0.000 2.153 518 E HA -0.137 4.213 4.350 0.001 0.000 0.194 518 E C 1.872 178.449 176.600 -0.039 0.000 0.988 518 E CA 0.903 57.303 56.400 -0.000 0.000 0.811 518 E CB 0.033 29.721 29.700 -0.020 0.000 0.746 518 E HN 0.209 nan 8.360 nan 0.000 0.466 519 K N 0.848 121.225 120.400 -0.039 0.000 2.362 519 K HA -0.050 4.271 4.320 0.001 0.000 0.200 519 K C 0.911 177.447 176.600 -0.107 0.000 1.046 519 K CA 0.732 56.989 56.287 -0.049 0.000 0.952 519 K CB -0.092 32.406 32.500 -0.004 0.000 0.753 519 K HN 0.131 nan 8.250 nan 0.000 0.466 520 N N -0.354 118.304 118.700 -0.069 0.000 2.270 520 N HA 0.172 4.912 4.740 0.001 0.000 0.198 520 N C -0.642 174.705 175.510 -0.273 0.000 1.117 520 N CA -0.042 52.980 53.050 -0.047 0.000 0.845 520 N CB 0.503 39.081 38.487 0.151 0.000 0.980 520 N HN 0.030 nan 8.380 nan 0.000 0.486 521 I N 1.156 121.486 120.570 -0.400 0.000 2.339 521 I HA 0.244 4.415 4.170 0.001 0.000 0.290 521 I C -0.652 175.132 176.117 -0.555 0.000 0.994 521 I CA -0.613 60.513 61.300 -0.290 0.000 1.191 521 I CB 0.698 38.690 38.000 -0.013 0.000 1.343 521 I HN 0.102 nan 8.210 nan 0.000 0.458 522 H N 3.732 122.797 119.070 -0.008 0.000 2.747 522 H HA 0.785 5.342 4.556 0.001 0.000 0.371 522 H C -0.034 175.258 175.328 -0.059 0.000 1.161 522 H CA -0.646 55.387 56.048 -0.025 0.000 1.167 522 H CB 1.634 31.379 29.762 -0.028 0.000 1.732 522 H HN 0.635 nan 8.280 nan 0.000 0.544 523 A N 1.119 123.982 122.820 0.071 0.000 3.696 523 A HA 0.820 5.141 4.320 0.001 0.000 0.156 523 A C 1.003 178.588 177.584 0.002 0.000 1.732 523 A CA -0.071 51.970 52.037 0.006 0.000 1.004 523 A CB -0.635 18.369 19.000 0.006 0.000 1.799 523 A HN 1.200 nan 8.150 nan 0.000 0.665 524 G N -1.856 106.939 108.800 -0.007 0.000 2.569 524 G HA2 0.347 4.308 3.960 0.001 0.000 0.259 524 G HA3 0.347 4.308 3.960 0.001 0.000 0.259 524 G C 0.334 175.220 174.900 -0.024 0.000 1.263 524 G CA 0.497 45.591 45.100 -0.011 0.000 0.928 524 G HN 2.330 nan 8.290 nan 0.000 0.572 525 A N 0.000 122.807 122.820 -0.021 0.000 2.254 525 A HA 0.000 4.321 4.320 0.001 0.000 0.244 525 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 525 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 525 A HN 0.000 nan 8.150 nan 0.000 0.486