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 1f7o_1_C DATA FIRST_RESID 401 DATA SEQUENCE MIIEGDGILD KRSEDAGYDL LAAKEIHLLP GEVKVIPTGV KLMLPKGYWG DATA SEQUENCE LIIGKSSIGS KGLDVLGGVI DEGYRGEIGV IMINVSRKSI TLMERQKIAQ DATA SEQUENCE LIILPCKHEV LEQGK 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 0.000 176.250 176.300 -0.084 0.000 1.140 401 M CA 0.000 55.246 55.300 -0.090 0.000 0.988 401 M CB 0.000 32.525 32.600 -0.126 0.000 1.302 402 I N 3.566 124.095 120.570 -0.068 0.000 2.395 402 I HA 0.568 4.738 4.170 -0.001 0.000 0.289 402 I C 0.079 176.158 176.117 -0.063 0.000 1.023 402 I CA -0.522 60.745 61.300 -0.056 0.000 1.350 402 I CB 0.461 38.438 38.000 -0.039 0.000 1.409 402 I HN 0.789 nan 8.210 nan 0.000 0.507 403 I N 2.299 122.833 120.570 -0.060 0.000 3.042 403 I HA 0.721 4.890 4.170 -0.001 0.000 0.310 403 I C -0.755 175.339 176.117 -0.038 0.000 1.117 403 I CA -0.815 60.451 61.300 -0.057 0.000 1.003 403 I CB 2.806 40.760 38.000 -0.076 0.000 1.228 403 I HN 0.530 nan 8.210 nan 0.000 0.443 404 E N 1.791 121.973 120.200 -0.030 0.000 2.278 404 E HA 0.620 4.970 4.350 -0.001 0.000 0.272 404 E C -0.565 176.026 176.600 -0.016 0.000 0.890 404 E CA -0.377 56.010 56.400 -0.022 0.000 0.770 404 E CB 1.996 31.683 29.700 -0.021 0.000 1.212 404 E HN 1.253 nan 8.360 nan 0.000 0.415 405 G N 2.952 111.744 108.800 -0.013 0.000 2.541 405 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.686 405 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.686 405 G C -0.372 174.523 174.900 -0.008 0.000 1.286 405 G CA -0.109 44.987 45.100 -0.007 0.000 0.894 405 G HN 0.664 nan 8.290 nan 0.000 0.575 406 D N -1.050 119.348 120.400 -0.003 0.000 2.513 406 D HA 0.233 4.872 4.640 -0.001 0.000 0.222 406 D C 1.462 177.763 176.300 0.002 0.000 1.210 406 D CA 0.834 54.833 54.000 -0.002 0.000 0.825 406 D CB 0.162 40.962 40.800 -0.000 0.000 1.037 406 D HN 1.135 nan 8.370 nan 0.000 0.506 407 G N 1.074 109.876 108.800 0.003 0.000 3.279 407 G HA2 0.281 4.240 3.960 -0.001 0.000 0.230 407 G HA3 0.281 4.240 3.960 -0.001 0.000 0.230 407 G C 0.238 175.145 174.900 0.011 0.000 1.230 407 G CA -0.176 44.928 45.100 0.007 0.000 0.891 407 G HN 0.388 nan 8.290 nan 0.000 0.518 408 I N 0.038 120.613 120.570 0.009 0.000 2.619 408 I HA 0.517 4.687 4.170 -0.001 0.000 0.292 408 I C -1.187 174.952 176.117 0.038 0.000 1.100 408 I CA -1.202 60.109 61.300 0.019 0.000 1.043 408 I CB 2.207 40.195 38.000 -0.020 0.000 1.239 408 I HN -0.210 nan 8.210 nan 0.000 0.420 409 L N 5.659 126.931 121.223 0.082 0.000 2.331 409 L HA 0.502 4.842 4.340 -0.001 0.000 0.275 409 L C -0.219 176.764 176.870 0.188 0.000 1.022 409 L CA -0.943 53.954 54.840 0.094 0.000 0.812 409 L CB 1.377 43.473 42.059 0.063 0.000 1.257 409 L HN 0.525 nan 8.230 nan 0.000 0.435 410 D N 1.857 122.345 120.400 0.146 0.000 2.368 410 D HA 0.150 4.790 4.640 -0.001 0.000 0.240 410 D C -0.262 176.091 176.300 0.089 0.000 1.169 410 D CA 0.262 54.375 54.000 0.189 0.000 0.906 410 D CB 1.209 42.066 40.800 0.095 0.000 1.187 410 D HN 0.467 nan 8.370 nan 0.000 0.435 411 K N 0.140 120.523 120.400 -0.028 0.000 2.350 411 K HA 0.576 4.895 4.320 -0.001 0.000 0.241 411 K C -0.289 176.232 176.600 -0.131 0.000 0.994 411 K CA -0.934 55.248 56.287 -0.175 0.000 0.839 411 K CB 1.928 34.145 32.500 -0.472 0.000 1.244 411 K HN 0.141 nan 8.250 nan 0.000 0.443 412 R N 0.350 120.780 120.500 -0.117 0.000 2.615 412 R HA 0.118 4.458 4.340 -0.001 0.000 0.270 412 R C 0.950 177.189 176.300 -0.102 0.000 1.081 412 R CA -0.193 55.857 56.100 -0.083 0.000 1.154 412 R CB 0.686 30.946 30.300 -0.066 0.000 1.063 412 R HN 0.724 nan 8.270 nan 0.000 0.519 413 S N 1.574 117.232 115.700 -0.070 0.000 2.383 413 S HA -0.141 4.329 4.470 -0.001 0.000 0.229 413 S C 0.945 175.503 174.600 -0.070 0.000 1.030 413 S CA 1.503 59.664 58.200 -0.066 0.000 1.002 413 S CB -0.090 63.086 63.200 -0.041 0.000 0.829 413 S HN 0.556 nan 8.310 nan 0.000 0.467 414 E N 1.069 121.231 120.200 -0.063 0.000 2.489 414 E HA 0.152 4.501 4.350 -0.001 0.000 0.193 414 E C -0.463 176.094 176.600 -0.071 0.000 1.057 414 E CA 0.137 56.503 56.400 -0.056 0.000 0.866 414 E CB -0.057 29.618 29.700 -0.042 0.000 0.916 414 E HN 0.335 nan 8.360 nan 0.000 0.500 415 D N -0.297 120.043 120.400 -0.100 0.000 2.225 415 D HA 0.312 4.951 4.640 -0.001 0.000 0.249 415 D C 0.687 176.898 176.300 -0.149 0.000 1.052 415 D CA -0.175 53.753 54.000 -0.120 0.000 0.909 415 D CB 1.697 42.407 40.800 -0.149 0.000 1.186 415 D HN 0.046 nan 8.370 nan 0.000 0.431 416 A N 1.582 124.325 122.820 -0.129 0.000 1.935 416 A HA 0.382 4.702 4.320 -0.001 0.000 0.214 416 A C 1.020 178.499 177.584 -0.174 0.000 1.178 416 A CA 1.181 53.143 52.037 -0.125 0.000 0.640 416 A CB -0.035 18.916 19.000 -0.081 0.000 0.825 416 A HN 0.515 nan 8.150 nan 0.000 0.447 417 G N -2.499 106.185 108.800 -0.194 0.000 2.680 417 G HA2 0.531 4.490 3.960 -0.001 0.000 0.290 417 G HA3 0.531 4.490 3.960 -0.001 0.000 0.290 417 G C -1.377 173.359 174.900 -0.273 0.000 1.355 417 G CA -0.676 44.306 45.100 -0.198 0.000 0.903 417 G HN 0.077 nan 8.290 nan 0.000 0.474 418 Y N 0.503 120.778 120.300 -0.041 0.000 2.308 418 Y HA 0.319 4.868 4.550 -0.001 0.000 0.329 418 Y C 0.295 176.180 175.900 -0.025 0.000 1.111 418 Y CA -0.753 57.328 58.100 -0.032 0.000 1.179 418 Y CB 1.039 39.480 38.460 -0.032 0.000 1.201 418 Y HN 0.250 nan 8.280 nan 0.000 0.483 419 D N 2.525 122.989 120.400 0.106 0.000 2.389 419 D HA 0.191 4.831 4.640 -0.001 0.000 0.247 419 D C -0.709 175.630 176.300 0.067 0.000 1.128 419 D CA -0.002 54.034 54.000 0.060 0.000 0.884 419 D CB 0.998 41.817 40.800 0.032 0.000 1.194 419 D HN 0.219 nan 8.370 nan 0.000 0.441 420 L N 2.582 123.831 121.223 0.044 0.000 2.322 420 L HA 0.393 4.733 4.340 -0.001 0.000 0.279 420 L C -0.557 176.325 176.870 0.020 0.000 1.036 420 L CA -0.674 54.185 54.840 0.033 0.000 0.807 420 L CB 1.281 43.356 42.059 0.027 0.000 1.226 420 L HN 0.194 nan 8.230 nan 0.000 0.433 421 L N 2.293 123.526 121.223 0.016 0.000 2.346 421 L HA 0.718 5.058 4.340 -0.001 0.000 0.274 421 L C 0.062 176.936 176.870 0.006 0.000 1.007 421 L CA -0.703 54.143 54.840 0.009 0.000 0.818 421 L CB 1.600 43.664 42.059 0.009 0.000 1.284 421 L HN 0.683 nan 8.230 nan 0.000 0.424 422 A N 1.869 124.689 122.820 -0.000 0.000 2.488 422 A HA 0.501 4.820 4.320 -0.001 0.000 0.249 422 A C 1.114 178.697 177.584 -0.001 0.000 1.083 422 A CA 0.418 52.453 52.037 -0.003 0.000 0.768 422 A CB 0.196 19.188 19.000 -0.014 0.000 1.017 422 A HN 0.971 nan 8.150 nan 0.000 0.496 423 A N 2.632 125.453 122.820 0.003 0.000 2.119 423 A HA 0.228 4.547 4.320 -0.001 0.000 0.217 423 A C 0.925 178.511 177.584 0.003 0.000 1.153 423 A CA 1.556 53.596 52.037 0.005 0.000 0.692 423 A CB -0.333 18.673 19.000 0.010 0.000 0.799 423 A HN 0.978 nan 8.150 nan 0.000 0.458 424 K N -1.440 118.959 120.400 -0.001 0.000 2.672 424 K HA 0.417 4.736 4.320 -0.001 0.000 0.295 424 K C -0.960 175.628 176.600 -0.019 0.000 1.042 424 K CA -0.846 55.439 56.287 -0.002 0.000 0.869 424 K CB 0.667 33.172 32.500 0.009 0.000 1.541 424 K HN -0.018 nan 8.250 nan 0.000 0.396 425 E N 1.157 121.343 120.200 -0.024 0.000 2.384 425 E HA 0.148 4.497 4.350 -0.001 0.000 0.266 425 E C -0.682 175.860 176.600 -0.096 0.000 1.012 425 E CA -0.381 55.973 56.400 -0.077 0.000 0.901 425 E CB 0.546 30.211 29.700 -0.059 0.000 0.967 425 E HN 0.356 nan 8.360 nan 0.000 0.435 426 I N 4.253 124.705 120.570 -0.196 0.000 2.619 426 I HA 0.244 4.413 4.170 -0.001 0.000 0.292 426 I C -0.645 175.291 176.117 -0.302 0.000 1.100 426 I CA -0.617 60.598 61.300 -0.141 0.000 1.043 426 I CB 1.754 39.718 38.000 -0.059 0.000 1.239 426 I HN 0.620 nan 8.210 nan 0.000 0.420 427 H N 6.130 125.204 119.070 0.006 0.000 2.539 427 H HA 0.523 5.078 4.556 -0.001 0.000 0.332 427 H C -0.910 174.421 175.328 0.005 0.000 1.031 427 H CA -0.593 55.458 56.048 0.005 0.000 1.206 427 H CB 2.674 32.439 29.762 0.005 0.000 1.446 427 H HN 0.339 nan 8.280 nan 0.000 0.496 428 L N 4.562 125.838 121.223 0.088 0.000 2.305 428 L HA 0.305 4.644 4.340 -0.001 0.000 0.284 428 L C 0.265 177.168 176.870 0.054 0.000 1.013 428 L CA -0.454 54.420 54.840 0.056 0.000 0.819 428 L CB 1.440 43.515 42.059 0.027 0.000 1.227 428 L HN 0.315 nan 8.230 nan 0.000 0.417 429 L N 4.116 125.366 121.223 0.045 0.000 2.476 429 L HA 0.298 4.638 4.340 -0.001 0.000 0.255 429 L C -2.009 174.875 176.870 0.025 0.000 1.218 429 L CA -1.739 53.121 54.840 0.034 0.000 0.819 429 L CB 0.264 42.338 42.059 0.025 0.000 1.119 429 L HN 0.307 nan 8.230 nan 0.000 0.485 430 P HA 0.027 nan 4.420 nan 0.000 0.264 430 P C 0.537 177.845 177.300 0.013 0.000 1.193 430 P CA 0.822 63.931 63.100 0.015 0.000 0.763 430 P CB 0.631 32.338 31.700 0.013 0.000 0.810 431 G N 1.812 110.619 108.800 0.012 0.000 2.189 431 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.267 431 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.267 431 G C 0.256 175.163 174.900 0.011 0.000 0.975 431 G CA -0.033 45.073 45.100 0.010 0.000 0.644 431 G HN 0.594 nan 8.290 nan 0.000 0.537 432 E N -0.063 120.146 120.200 0.014 0.000 2.354 432 E HA 0.459 4.808 4.350 -0.001 0.000 0.269 432 E C 0.048 176.656 176.600 0.014 0.000 1.036 432 E CA -0.463 55.946 56.400 0.015 0.000 0.876 432 E CB 0.896 30.608 29.700 0.021 0.000 1.009 432 E HN 0.109 nan 8.360 nan 0.000 0.416 433 V N 4.582 124.504 119.914 0.013 0.000 2.483 433 V HA 0.440 4.559 4.120 -0.001 0.000 0.295 433 V C -0.134 175.968 176.094 0.014 0.000 1.035 433 V CA -0.434 61.873 62.300 0.012 0.000 0.896 433 V CB 1.654 33.483 31.823 0.010 0.000 0.986 433 V HN 0.634 nan 8.190 nan 0.000 0.447 434 K N 2.522 122.930 120.400 0.013 0.000 2.542 434 K HA 0.609 4.928 4.320 -0.001 0.000 0.259 434 K C -1.770 174.837 176.600 0.012 0.000 0.932 434 K CA -0.629 55.667 56.287 0.015 0.000 0.820 434 K CB 2.648 35.158 32.500 0.018 0.000 1.345 434 K HN 0.412 nan 8.250 nan 0.000 0.432 435 V N 5.195 125.118 119.914 0.014 0.000 2.385 435 V HA 0.322 4.441 4.120 -0.001 0.000 0.269 435 V C 0.098 176.201 176.094 0.015 0.000 1.043 435 V CA -0.488 61.820 62.300 0.013 0.000 0.906 435 V CB 0.638 32.471 31.823 0.016 0.000 0.995 435 V HN 0.561 nan 8.190 nan 0.000 0.467 436 I N 8.550 129.127 120.570 0.012 0.000 2.331 436 I HA 0.345 4.515 4.170 -0.001 0.000 0.292 436 I C -1.993 174.133 176.117 0.015 0.000 0.998 436 I CA -1.895 59.411 61.300 0.011 0.000 1.267 436 I CB 1.921 39.923 38.000 0.005 0.000 1.386 436 I HN 0.420 nan 8.210 nan 0.000 0.476 437 P HA 0.113 nan 4.420 nan 0.000 0.279 437 P C 0.242 177.553 177.300 0.019 0.000 1.239 437 P CA -0.208 62.906 63.100 0.023 0.000 0.789 437 P CB 1.443 33.157 31.700 0.024 0.000 0.933 438 T N -2.300 112.269 114.554 0.025 0.000 2.971 438 T HA 0.268 4.617 4.350 -0.001 0.000 0.252 438 T C 1.339 176.051 174.700 0.020 0.000 1.022 438 T CA 0.720 62.832 62.100 0.020 0.000 0.980 438 T CB -0.775 68.106 68.868 0.023 0.000 1.044 438 T HN 0.595 nan 8.240 nan 0.000 0.501 439 G N 1.369 110.184 108.800 0.025 0.000 2.153 439 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.252 439 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.252 439 G C 0.173 175.083 174.900 0.017 0.000 0.994 439 G CA 0.541 45.653 45.100 0.020 0.000 0.698 439 G HN 1.655 nan 8.290 nan 0.000 0.521 440 V N -2.840 117.089 119.914 0.024 0.000 2.715 440 V HA 0.925 5.045 4.120 -0.001 0.000 0.310 440 V C -0.241 175.872 176.094 0.032 0.000 1.054 440 V CA -1.322 60.987 62.300 0.015 0.000 0.928 440 V CB 1.881 33.706 31.823 0.003 0.000 1.007 440 V HN 0.256 nan 8.190 nan 0.000 0.437 441 K N 4.713 125.122 120.400 0.014 0.000 2.316 441 K HA 0.774 5.093 4.320 -0.001 0.000 0.251 441 K C -1.385 175.218 176.600 0.004 0.000 0.934 441 K CA -0.673 55.624 56.287 0.018 0.000 0.802 441 K CB 2.409 34.899 32.500 -0.017 0.000 1.171 441 K HN 0.705 nan 8.250 nan 0.000 0.426 442 L N 2.011 123.249 121.223 0.024 0.000 2.354 442 L HA 0.578 4.917 4.340 -0.001 0.000 0.264 442 L C -0.740 176.133 176.870 0.005 0.000 1.008 442 L CA -0.974 53.865 54.840 -0.000 0.000 0.819 442 L CB 2.052 44.114 42.059 0.004 0.000 1.339 442 L HN 0.548 nan 8.230 nan 0.000 0.420 443 M N 3.137 122.727 119.600 -0.017 0.000 2.016 443 M HA 0.428 4.907 4.480 -0.001 0.000 0.315 443 M C -1.240 175.056 176.300 -0.008 0.000 0.930 443 M CA -0.364 54.932 55.300 -0.007 0.000 0.899 443 M CB 0.710 33.299 32.600 -0.018 0.000 1.401 443 M HN 0.424 nan 8.290 nan 0.000 0.386 444 L N 6.233 127.471 121.223 0.025 0.000 2.426 444 L HA 0.394 4.733 4.340 -0.001 0.000 0.271 444 L C -1.689 175.206 176.870 0.040 0.000 1.169 444 L CA -1.696 53.162 54.840 0.031 0.000 0.836 444 L CB 0.275 42.392 42.059 0.097 0.000 1.112 444 L HN 0.462 nan 8.230 nan 0.000 0.465 445 P HA 0.054 nan 4.420 nan 0.000 0.268 445 P C -0.989 176.418 177.300 0.179 0.000 1.204 445 P CA -0.340 62.773 63.100 0.021 0.000 0.768 445 P CB 0.533 32.138 31.700 -0.157 0.000 0.842 446 K N 1.490 121.982 120.400 0.153 0.000 2.524 446 K HA 0.242 4.561 4.320 -0.001 0.000 0.279 446 K C 1.444 178.196 176.600 0.253 0.000 0.993 446 K CA 1.383 57.768 56.287 0.163 0.000 1.030 446 K CB -0.435 32.122 32.500 0.096 0.000 0.891 446 K HN 0.824 nan 8.250 nan 0.000 0.488 447 G N 1.440 110.347 108.800 0.179 0.000 2.213 447 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.236 447 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.236 447 G C -0.630 174.257 174.900 -0.023 0.000 0.991 447 G CA -0.258 44.882 45.100 0.065 0.000 0.629 447 G HN 0.485 nan 8.290 nan 0.000 0.517 448 Y N 0.034 120.418 120.300 0.141 0.000 2.587 448 Y HA 0.779 5.329 4.550 -0.001 0.000 0.337 448 Y C 0.473 176.534 175.900 0.268 0.000 1.065 448 Y CA -0.950 57.253 58.100 0.172 0.000 1.126 448 Y CB 1.096 39.588 38.460 0.053 0.000 1.279 448 Y HN 0.409 nan 8.280 nan 0.000 0.489 449 W N -0.577 120.842 121.300 0.197 0.000 3.062 449 W HA 0.795 5.456 4.660 0.001 0.000 0.336 449 W C -1.193 175.395 176.519 0.115 0.000 1.224 449 W CA -2.041 55.376 57.345 0.120 0.000 1.159 449 W CB 1.396 30.898 29.460 0.070 0.000 1.454 449 W HN 0.793 nan 8.180 nan 0.000 0.569 450 G N 2.063 110.936 108.800 0.122 0.000 2.368 450 G HA2 0.516 4.475 3.960 -0.001 0.000 0.320 450 G HA3 0.516 4.475 3.960 -0.001 0.000 0.320 450 G C -1.948 172.908 174.900 -0.073 0.000 1.158 450 G CA -0.818 44.223 45.100 -0.098 0.000 0.912 450 G HN 0.499 nan 8.290 nan 0.000 0.456 451 L N 3.374 124.404 121.223 -0.321 0.000 2.275 451 L HA 0.634 4.973 4.340 -0.001 0.000 0.288 451 L C -0.328 176.529 176.870 -0.021 0.000 1.046 451 L CA -0.665 54.105 54.840 -0.116 0.000 0.805 451 L CB 0.888 42.788 42.059 -0.264 0.000 1.193 451 L HN 0.412 nan 8.230 nan 0.000 0.426 452 I N 6.629 127.227 120.570 0.046 0.000 2.353 452 I HA 0.445 4.614 4.170 -0.001 0.000 0.293 452 I C -0.251 175.883 176.117 0.029 0.000 0.992 452 I CA -0.281 61.035 61.300 0.027 0.000 1.268 452 I CB 1.448 39.463 38.000 0.025 0.000 1.387 452 I HN 0.632 nan 8.210 nan 0.000 0.478 453 I N 3.616 124.196 120.570 0.017 0.000 3.006 453 I HA 0.532 4.702 4.170 -0.001 0.000 0.306 453 I C 0.239 176.362 176.117 0.010 0.000 1.250 453 I CA -0.526 60.784 61.300 0.016 0.000 0.996 453 I CB 2.177 40.185 38.000 0.013 0.000 1.261 453 I HN 0.611 nan 8.210 nan 0.000 0.442 454 G N 3.556 112.361 108.800 0.010 0.000 2.636 454 G HA2 0.269 4.228 3.960 -0.001 0.000 0.246 454 G HA3 0.269 4.228 3.960 -0.001 0.000 0.246 454 G C -0.865 174.036 174.900 0.002 0.000 1.216 454 G CA -0.373 44.730 45.100 0.006 0.000 0.854 454 G HN 0.606 nan 8.290 nan 0.000 0.572 455 K N -0.155 120.245 120.400 0.000 0.000 2.164 455 K HA 0.261 4.581 4.320 -0.001 0.000 0.258 455 K C 1.490 178.088 176.600 -0.003 0.000 0.951 455 K CA -0.156 56.129 56.287 -0.003 0.000 0.844 455 K CB 1.757 34.255 32.500 -0.004 0.000 1.099 455 K HN 0.537 nan 8.250 nan 0.000 0.435 456 S N 0.363 116.060 115.700 -0.005 0.000 2.399 456 S HA -0.199 4.271 4.470 -0.001 0.000 0.231 456 S C 2.049 176.647 174.600 -0.004 0.000 1.022 456 S CA 1.613 59.811 58.200 -0.004 0.000 0.983 456 S CB -0.151 63.045 63.200 -0.005 0.000 0.803 456 S HN 0.608 nan 8.310 nan 0.000 0.480 457 S N 2.139 117.836 115.700 -0.005 0.000 2.365 457 S HA -0.115 4.354 4.470 -0.001 0.000 0.225 457 S C 1.838 176.435 174.600 -0.004 0.000 1.039 457 S CA 1.531 59.728 58.200 -0.005 0.000 1.033 457 S CB -0.681 62.515 63.200 -0.006 0.000 0.887 457 S HN 0.792 nan 8.310 nan 0.000 0.447 458 I N -0.839 119.729 120.570 -0.004 0.000 3.427 458 I HA 0.342 4.512 4.170 -0.001 0.000 0.288 458 I C 2.062 178.178 176.117 -0.002 0.000 1.249 458 I CA 0.892 62.190 61.300 -0.004 0.000 1.421 458 I CB -0.630 37.367 38.000 -0.004 0.000 1.086 458 I HN 0.311 nan 8.210 nan 0.000 0.448 459 G N 1.422 110.221 108.800 -0.001 0.000 2.422 459 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 459 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 459 G C 1.662 176.563 174.900 0.000 0.000 1.140 459 G CA 0.882 45.982 45.100 0.001 0.000 0.775 459 G HN 0.579 nan 8.290 nan 0.000 0.545 460 S N -0.028 115.672 115.700 -0.001 0.000 2.603 460 S HA 0.109 4.578 4.470 -0.001 0.000 0.229 460 S C 1.630 176.230 174.600 -0.000 0.000 0.972 460 S CA 0.591 58.791 58.200 -0.000 0.000 0.935 460 S CB 0.015 63.214 63.200 -0.001 0.000 0.769 460 S HN 0.427 nan 8.310 nan 0.000 0.536 461 K N 0.689 121.089 120.400 -0.001 0.000 2.387 461 K HA 0.319 4.638 4.320 -0.001 0.000 0.198 461 K C 0.996 177.597 176.600 0.001 0.000 1.022 461 K CA 0.309 56.596 56.287 -0.000 0.000 1.128 461 K CB 0.231 32.730 32.500 -0.002 0.000 0.853 461 K HN 0.476 nan 8.250 nan 0.000 0.523 462 G N 1.702 110.503 108.800 0.002 0.000 2.130 462 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 462 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 462 G C -0.232 174.670 174.900 0.003 0.000 0.999 462 G CA -0.372 44.730 45.100 0.003 0.000 0.686 462 G HN 0.169 nan 8.290 nan 0.000 0.515 463 L N 0.969 122.193 121.223 0.002 0.000 2.319 463 L HA 0.513 4.852 4.340 -0.001 0.000 0.281 463 L C -0.720 176.152 176.870 0.003 0.000 1.005 463 L CA -0.964 53.878 54.840 0.003 0.000 0.828 463 L CB 1.769 43.828 42.059 0.000 0.000 1.227 463 L HN 0.108 nan 8.230 nan 0.000 0.415 464 D N 2.895 123.298 120.400 0.005 0.000 2.274 464 D HA 0.272 4.912 4.640 -0.001 0.000 0.239 464 D C -0.692 175.612 176.300 0.007 0.000 1.104 464 D CA -0.227 53.777 54.000 0.006 0.000 0.840 464 D CB 1.912 42.716 40.800 0.006 0.000 1.100 464 D HN 0.028 nan 8.370 nan 0.000 0.477 465 V N 5.470 125.388 119.914 0.007 0.000 2.432 465 V HA 0.201 4.321 4.120 -0.001 0.000 0.271 465 V C 0.532 176.633 176.094 0.011 0.000 1.046 465 V CA -0.617 61.688 62.300 0.008 0.000 0.945 465 V CB 0.949 32.777 31.823 0.009 0.000 0.992 465 V HN 0.478 nan 8.190 nan 0.000 0.471 466 L N 4.289 125.519 121.223 0.011 0.000 2.397 466 L HA 0.418 4.757 4.340 -0.001 0.000 0.271 466 L C 1.283 178.165 176.870 0.019 0.000 1.148 466 L CA -0.186 54.661 54.840 0.013 0.000 0.825 466 L CB 0.447 42.512 42.059 0.010 0.000 1.117 466 L HN 0.757 nan 8.230 nan 0.000 0.456 467 G N 1.636 110.452 108.800 0.026 0.000 2.225 467 G HA2 0.328 4.287 3.960 -0.001 0.000 0.245 467 G HA3 0.328 4.287 3.960 -0.001 0.000 0.245 467 G C 0.197 175.122 174.900 0.043 0.000 1.249 467 G CA -0.000 45.125 45.100 0.043 0.000 0.919 467 G HN 0.811 nan 8.290 nan 0.000 0.486 468 G N -0.291 108.542 108.800 0.055 0.000 2.448 468 G HA2 0.555 4.515 3.960 -0.001 0.000 0.324 468 G HA3 0.555 4.515 3.960 -0.001 0.000 0.324 468 G C -1.108 173.854 174.900 0.104 0.000 1.203 468 G CA -0.513 44.613 45.100 0.044 0.000 0.954 468 G HN 0.762 nan 8.290 nan 0.000 0.480 469 V N 3.061 123.022 119.914 0.078 0.000 2.444 469 V HA 0.357 4.476 4.120 -0.001 0.000 0.294 469 V C -0.590 175.547 176.094 0.071 0.000 1.022 469 V CA -0.820 61.578 62.300 0.163 0.000 0.850 469 V CB 1.495 33.355 31.823 0.063 0.000 0.992 469 V HN 0.552 nan 8.190 nan 0.000 0.426 470 I N 4.091 124.756 120.570 0.158 0.000 2.328 470 I HA 0.364 4.534 4.170 -0.001 0.000 0.287 470 I C 0.350 176.587 176.117 0.200 0.000 1.012 470 I CA -0.322 61.012 61.300 0.057 0.000 1.195 470 I CB 1.201 39.239 38.000 0.064 0.000 1.350 470 I HN 0.573 nan 8.210 nan 0.000 0.464 471 D N 5.053 125.549 120.400 0.160 0.000 2.362 471 D HA -0.010 4.629 4.640 -0.001 0.000 0.242 471 D C 1.129 177.566 176.300 0.228 0.000 1.132 471 D CA -0.084 54.034 54.000 0.197 0.000 0.907 471 D CB 1.777 42.669 40.800 0.152 0.000 1.195 471 D HN 0.555 nan 8.370 nan 0.000 0.429 472 E N 1.421 121.746 120.200 0.209 0.000 2.118 472 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 472 E C 1.787 178.470 176.600 0.138 0.000 0.992 472 E CA 1.301 57.809 56.400 0.179 0.000 0.804 472 E CB -0.117 29.678 29.700 0.158 0.000 0.741 472 E HN 0.643 nan 8.360 nan 0.000 0.458 473 G N 0.001 108.878 108.800 0.128 0.000 2.403 473 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.216 473 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.216 473 G C 0.381 175.344 174.900 0.105 0.000 1.154 473 G CA 0.159 45.316 45.100 0.094 0.000 0.784 473 G HN 0.393 nan 8.290 nan 0.000 0.538 474 Y N 1.197 121.522 120.300 0.041 0.000 2.887 474 Y HA 0.078 4.627 4.550 -0.002 0.000 0.350 474 Y C 1.413 177.328 175.900 0.025 0.000 1.294 474 Y CA 0.354 58.475 58.100 0.034 0.000 1.622 474 Y CB 0.548 39.035 38.460 0.045 0.000 1.201 474 Y HN -0.027 nan 8.280 nan 0.000 0.546 475 R N 3.760 123.933 120.500 -0.545 0.000 2.535 475 R HA 0.286 4.626 4.340 -0.001 0.000 0.323 475 R C 0.653 176.646 176.300 -0.511 0.000 0.979 475 R CA 0.273 56.150 56.100 -0.372 0.000 1.120 475 R CB 0.377 30.556 30.300 -0.201 0.000 1.306 475 R HN 0.786 nan 8.270 nan 0.000 0.540 476 G N 0.032 108.157 108.800 -1.125 0.000 2.563 476 G HA2 0.170 4.130 3.960 -0.001 0.000 0.283 476 G HA3 0.170 4.130 3.960 -0.001 0.000 0.283 476 G C -0.675 174.143 174.900 -0.137 0.000 1.309 476 G CA -0.487 44.248 45.100 -0.609 0.000 1.022 476 G HN 0.322 nan 8.290 nan 0.000 0.501 477 E N -1.133 119.111 120.200 0.074 0.000 2.343 477 E HA 0.326 4.675 4.350 -0.001 0.000 0.269 477 E C -0.463 176.296 176.600 0.265 0.000 1.047 477 E CA -0.644 55.841 56.400 0.143 0.000 0.874 477 E CB 1.040 30.785 29.700 0.075 0.000 1.033 477 E HN 0.267 nan 8.360 nan 0.000 0.409 478 I N 2.859 123.544 120.570 0.191 0.000 2.496 478 I HA 0.289 4.458 4.170 -0.001 0.000 0.285 478 I C 0.607 176.761 176.117 0.061 0.000 1.080 478 I CA 0.096 61.467 61.300 0.118 0.000 1.404 478 I CB 1.022 39.066 38.000 0.074 0.000 1.403 478 I HN 0.638 nan 8.210 nan 0.000 0.539 479 G N 5.211 114.027 108.800 0.027 0.000 2.482 479 G HA2 0.628 4.588 3.960 -0.001 0.000 0.317 479 G HA3 0.628 4.588 3.960 -0.001 0.000 0.317 479 G C -1.269 173.630 174.900 -0.001 0.000 1.241 479 G CA -0.393 44.718 45.100 0.018 0.000 0.967 479 G HN 0.332 nan 8.290 nan 0.000 0.482 480 V N 2.760 122.677 119.914 0.005 0.000 2.384 480 V HA 0.333 4.452 4.120 -0.001 0.000 0.287 480 V C 0.114 176.210 176.094 0.003 0.000 1.020 480 V CA -0.587 61.715 62.300 0.002 0.000 0.850 480 V CB 1.330 33.156 31.823 0.006 0.000 0.987 480 V HN 0.618 nan 8.190 nan 0.000 0.436 481 I N 5.879 126.450 120.570 0.002 0.000 2.396 481 I HA 0.353 4.522 4.170 -0.001 0.000 0.289 481 I C 0.052 176.172 176.117 0.006 0.000 1.056 481 I CA 0.511 61.813 61.300 0.004 0.000 1.365 481 I CB 0.649 38.651 38.000 0.002 0.000 1.407 481 I HN 0.555 nan 8.210 nan 0.000 0.509 482 M N 7.625 127.229 119.600 0.006 0.000 2.395 482 M HA 0.598 5.077 4.480 -0.001 0.000 0.307 482 M C -1.442 174.862 176.300 0.007 0.000 1.091 482 M CA -0.476 54.827 55.300 0.006 0.000 0.919 482 M CB 2.218 34.820 32.600 0.004 0.000 1.662 482 M HN 0.416 nan 8.290 nan 0.000 0.440 483 I N 3.091 123.666 120.570 0.007 0.000 2.509 483 I HA 0.347 4.516 4.170 -0.001 0.000 0.293 483 I C -0.608 175.514 176.117 0.008 0.000 1.020 483 I CA -0.868 60.437 61.300 0.008 0.000 1.088 483 I CB 2.034 40.039 38.000 0.008 0.000 1.267 483 I HN 0.608 nan 8.210 nan 0.000 0.430 484 N N 5.138 123.844 118.700 0.009 0.000 2.500 484 N HA 0.175 4.914 4.740 -0.001 0.000 0.236 484 N C 0.348 175.863 175.510 0.009 0.000 1.022 484 N CA -0.555 52.501 53.050 0.009 0.000 0.935 484 N CB 1.310 39.805 38.487 0.013 0.000 1.147 484 N HN 0.485 nan 8.380 nan 0.000 0.512 485 V N 1.200 121.118 119.914 0.008 0.000 3.623 485 V HA 0.183 4.303 4.120 -0.001 0.000 0.271 485 V C 0.971 177.069 176.094 0.007 0.000 1.248 485 V CA 0.231 62.535 62.300 0.007 0.000 1.156 485 V CB -1.308 30.518 31.823 0.006 0.000 0.870 485 V HN 0.554 nan 8.190 nan 0.000 0.453 486 S N 1.002 116.706 115.700 0.008 0.000 2.686 486 S HA 0.430 4.900 4.470 -0.001 0.000 0.270 486 S C 0.856 175.461 174.600 0.008 0.000 1.194 486 S CA -0.752 57.452 58.200 0.007 0.000 0.990 486 S CB 1.164 64.368 63.200 0.008 0.000 1.029 486 S HN 0.377 nan 8.310 nan 0.000 0.560 487 R N 0.622 121.127 120.500 0.008 0.000 2.334 487 R HA 0.259 4.598 4.340 -0.001 0.000 0.216 487 R C 0.129 176.435 176.300 0.010 0.000 0.905 487 R CA 0.120 56.225 56.100 0.008 0.000 1.064 487 R CB -0.835 29.469 30.300 0.007 0.000 1.046 487 R HN 0.813 nan 8.270 nan 0.000 0.508 488 K N -0.825 119.582 120.400 0.012 0.000 2.395 488 K HA 0.495 4.815 4.320 -0.001 0.000 0.245 488 K C -0.485 176.127 176.600 0.020 0.000 1.017 488 K CA -0.736 55.560 56.287 0.015 0.000 0.852 488 K CB 1.312 33.820 32.500 0.014 0.000 1.311 488 K HN -0.324 nan 8.250 nan 0.000 0.452 489 S N 0.486 116.202 115.700 0.026 0.000 2.580 489 S HA 0.352 4.821 4.470 -0.001 0.000 0.274 489 S C -0.059 174.565 174.600 0.040 0.000 1.329 489 S CA -0.527 57.697 58.200 0.039 0.000 1.036 489 S CB 0.000 63.231 63.200 0.052 0.000 0.919 489 S HN 0.399 nan 8.310 nan 0.000 0.515 490 I N 1.633 122.227 120.570 0.040 0.000 2.608 490 I HA 0.349 4.518 4.170 -0.001 0.000 0.295 490 I C -0.323 175.798 176.117 0.008 0.000 1.049 490 I CA -0.488 60.825 61.300 0.022 0.000 1.063 490 I CB 2.503 40.508 38.000 0.008 0.000 1.248 490 I HN 0.438 nan 8.210 nan 0.000 0.424 491 T N 6.191 120.730 114.554 -0.025 0.000 2.856 491 T HA 0.638 4.987 4.350 -0.001 0.000 0.283 491 T C -0.486 174.142 174.700 -0.121 0.000 1.008 491 T CA -0.525 61.496 62.100 -0.130 0.000 0.997 491 T CB 1.515 70.297 68.868 -0.144 0.000 0.992 491 T HN 0.260 nan 8.240 nan 0.000 0.454 492 L N 3.195 124.321 121.223 -0.163 0.000 2.333 492 L HA 0.547 4.887 4.340 -0.001 0.000 0.280 492 L C -0.010 176.790 176.870 -0.118 0.000 1.004 492 L CA -0.809 53.969 54.840 -0.103 0.000 0.820 492 L CB 1.627 43.642 42.059 -0.074 0.000 1.247 492 L HN 0.480 nan 8.230 nan 0.000 0.416 493 M N 1.794 121.349 119.600 -0.076 0.000 2.247 493 M HA 0.208 4.688 4.480 -0.001 0.000 0.326 493 M C 0.367 176.641 176.300 -0.043 0.000 1.134 493 M CA -0.153 55.110 55.300 -0.061 0.000 1.136 493 M CB 0.780 33.357 32.600 -0.037 0.000 1.454 493 M HN 0.492 nan 8.290 nan 0.000 0.467 494 E N 1.263 121.444 120.200 -0.032 0.000 2.414 494 E HA -0.019 4.331 4.350 -0.001 0.000 0.263 494 E C -0.156 176.437 176.600 -0.012 0.000 1.000 494 E CA 0.383 56.772 56.400 -0.019 0.000 0.914 494 E CB 0.369 30.064 29.700 -0.009 0.000 0.948 494 E HN 0.594 nan 8.360 nan 0.000 0.444 495 R N 1.128 121.623 120.500 -0.008 0.000 3.954 495 R HA -0.245 4.094 4.340 -0.001 0.000 0.422 495 R C 0.035 176.332 176.300 -0.005 0.000 1.091 495 R CA 1.047 57.145 56.100 -0.004 0.000 1.168 495 R CB -1.695 28.604 30.300 -0.002 0.000 1.752 495 R HN 0.753 nan 8.270 nan 0.000 0.547 496 Q N 2.336 122.129 119.800 -0.010 0.000 2.352 496 Q HA 0.180 4.519 4.340 -0.001 0.000 0.260 496 Q C -0.652 175.344 176.000 -0.006 0.000 0.976 496 Q CA -0.130 55.666 55.803 -0.011 0.000 0.881 496 Q CB 0.810 29.537 28.738 -0.019 0.000 1.235 496 Q HN 0.040 nan 8.270 nan 0.000 0.419 497 K N 4.276 124.674 120.400 -0.003 0.000 2.416 497 K HA 0.077 4.397 4.320 -0.001 0.000 0.283 497 K C 0.526 177.126 176.600 -0.001 0.000 1.037 497 K CA 0.252 56.539 56.287 0.001 0.000 0.995 497 K CB 0.351 32.852 32.500 0.001 0.000 0.938 497 K HN 0.708 nan 8.250 nan 0.000 0.475 498 I N -1.619 118.952 120.570 0.002 0.000 4.433 498 I HA 0.344 4.513 4.170 -0.001 0.000 0.322 498 I C 0.388 176.507 176.117 0.004 0.000 1.284 498 I CA -0.278 61.023 61.300 0.001 0.000 1.269 498 I CB 0.813 38.812 38.000 -0.001 0.000 1.219 498 I HN 0.437 nan 8.210 nan 0.000 0.436 499 A N 0.655 123.480 122.820 0.009 0.000 2.529 499 A HA 0.715 5.035 4.320 -0.001 0.000 0.296 499 A C -1.553 176.041 177.584 0.017 0.000 1.205 499 A CA -0.506 51.538 52.037 0.011 0.000 0.671 499 A CB 1.549 20.557 19.000 0.012 0.000 1.301 499 A HN 0.260 nan 8.150 nan 0.000 0.450 500 Q N -0.471 119.339 119.800 0.017 0.000 2.375 500 Q HA 0.620 4.959 4.340 -0.001 0.000 0.271 500 Q C -2.067 173.953 176.000 0.033 0.000 1.074 500 Q CA -0.751 55.066 55.803 0.023 0.000 0.808 500 Q CB 2.308 31.046 28.738 0.001 0.000 1.327 500 Q HN 0.710 nan 8.270 nan 0.000 0.441 501 L N 4.561 125.828 121.223 0.074 0.000 2.313 501 L HA 0.614 4.953 4.340 -0.001 0.000 0.283 501 L C -1.621 175.308 176.870 0.099 0.000 1.013 501 L CA -0.122 54.763 54.840 0.075 0.000 0.816 501 L CB 1.275 43.389 42.059 0.091 0.000 1.236 501 L HN 0.582 nan 8.230 nan 0.000 0.419 502 I N 6.097 126.662 120.570 -0.009 0.000 2.436 502 I HA 0.401 4.570 4.170 -0.001 0.000 0.289 502 I C -0.579 175.448 176.117 -0.151 0.000 1.010 502 I CA -0.567 60.701 61.300 -0.053 0.000 1.098 502 I CB 1.915 39.850 38.000 -0.108 0.000 1.266 502 I HN 0.471 nan 8.210 nan 0.000 0.434 503 I N 7.009 127.534 120.570 -0.075 0.000 2.312 503 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 503 I C -0.400 175.653 176.117 -0.106 0.000 1.031 503 I CA -0.251 60.980 61.300 -0.114 0.000 1.293 503 I CB 0.620 38.601 38.000 -0.032 0.000 1.403 503 I HN 0.322 nan 8.210 nan 0.000 0.484 504 L N 8.132 129.157 121.223 -0.330 0.000 2.323 504 L HA 0.610 4.949 4.340 -0.001 0.000 0.265 504 L C -2.348 174.461 176.870 -0.101 0.000 1.012 504 L CA -2.021 52.663 54.840 -0.260 0.000 0.820 504 L CB 2.469 44.198 42.059 -0.551 0.000 1.334 504 L HN 0.329 nan 8.230 nan 0.000 0.427 505 P HA 0.071 nan 4.420 nan 0.000 0.274 505 P C -1.205 176.197 177.300 0.170 0.000 1.231 505 P CA -0.380 62.540 63.100 -0.301 0.000 0.790 505 P CB 1.656 33.187 31.700 -0.281 0.000 0.951 506 C N 3.538 122.911 119.300 0.123 0.000 2.498 506 C HA 0.541 5.001 4.460 -0.001 0.000 0.316 506 C C -0.257 174.752 174.990 0.032 0.000 1.209 506 C CA -0.562 58.552 59.018 0.160 0.000 1.518 506 C CB 0.728 28.572 27.740 0.174 0.000 2.147 506 C HN 0.654 nan 8.230 nan 0.000 0.483 507 K N 3.926 124.332 120.400 0.010 0.000 2.206 507 K HA 0.388 4.708 4.320 -0.001 0.000 0.264 507 K C -0.987 175.634 176.600 0.035 0.000 0.967 507 K CA -0.326 55.970 56.287 0.015 0.000 0.844 507 K CB 0.694 33.192 32.500 -0.004 0.000 1.099 507 K HN 0.944 nan 8.250 nan 0.000 0.441 508 H N 3.967 123.017 119.070 -0.035 0.000 2.505 508 H HA 0.358 4.913 4.556 -0.001 0.000 0.338 508 H C -1.175 174.138 175.328 -0.026 0.000 1.057 508 H CA -0.217 55.812 56.048 -0.033 0.000 1.202 508 H CB 1.260 31.008 29.762 -0.023 0.000 1.466 508 H HN 0.753 nan 8.280 nan 0.000 0.499 509 E N 2.985 122.910 120.200 -0.458 0.000 2.433 509 E HA 0.323 4.673 4.350 -0.001 0.000 0.273 509 E C -0.798 175.566 176.600 -0.393 0.000 0.950 509 E CA -1.177 55.051 56.400 -0.287 0.000 0.796 509 E CB 3.121 32.731 29.700 -0.149 0.000 1.330 509 E HN 0.267 nan 8.360 nan 0.000 0.455 510 V N 1.529 121.333 119.914 -0.184 0.000 2.716 510 V HA 0.256 4.375 4.120 -0.001 0.000 0.304 510 V C -0.473 175.560 176.094 -0.101 0.000 1.053 510 V CA -0.749 61.474 62.300 -0.129 0.000 0.984 510 V CB 1.008 32.805 31.823 -0.042 0.000 1.021 510 V HN 0.404 nan 8.190 nan 0.000 0.467 511 L N 3.383 124.558 121.223 -0.080 0.000 2.264 511 L HA 0.454 4.794 4.340 -0.001 0.000 0.289 511 L C 0.198 177.045 176.870 -0.039 0.000 1.044 511 L CA 0.169 54.972 54.840 -0.061 0.000 0.807 511 L CB 0.715 42.739 42.059 -0.058 0.000 1.192 511 L HN 0.649 nan 8.230 nan 0.000 0.425 512 E N 2.318 122.497 120.200 -0.034 0.000 2.158 512 E HA 0.266 4.615 4.350 -0.001 0.000 0.271 512 E C -0.772 175.815 176.600 -0.022 0.000 0.911 512 E CA -0.878 55.507 56.400 -0.024 0.000 0.767 512 E CB 1.720 31.408 29.700 -0.021 0.000 1.120 512 E HN 0.299 nan 8.360 nan 0.000 0.405 513 Q N 2.101 121.890 119.800 -0.018 0.000 2.513 513 Q HA 0.217 4.557 4.340 -0.001 0.000 0.227 513 Q C -0.202 175.790 176.000 -0.014 0.000 1.257 513 Q CA 0.003 55.796 55.803 -0.016 0.000 0.915 513 Q CB 0.323 29.053 28.738 -0.013 0.000 1.507 513 Q HN 0.685 nan 8.270 nan 0.000 0.543 514 G N 1.719 110.511 108.800 -0.014 0.000 3.135 514 G HA2 0.489 4.448 3.960 -0.001 0.000 0.159 514 G HA3 0.489 4.448 3.960 -0.001 0.000 0.159 514 G C -0.982 173.911 174.900 -0.011 0.000 1.244 514 G CA -0.511 44.581 45.100 -0.012 0.000 0.965 514 G HN 0.419 nan 8.290 nan 0.000 0.599 515 K N 0.000 120.394 120.400 -0.010 0.000 2.780 515 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 515 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 515 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 515 K HN 0.000 nan 8.250 nan 0.000 0.543