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 2jgn_1_A DATA FIRST_RESID 410 DATA SEQUENCE TSENITQKVV WVEESDKRSF LLDLLNATXK DSLTLVFVET KKGADSLEDF DATA SEQUENCE LYHEGYACTS IHXXXXXXXX EEALHQFRSG KSPILVATAX XXXXXDISNV DATA SEQUENCE KHVINFDLPS DIEEYVHRIG RTGRVGNLGL ATSFFNERNI NITKDLLDLL DATA SEQUENCE VEAKQEVPSW LENMAY 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 410 T HA 0.000 nan 4.350 nan 0.000 0.228 410 T C 0.000 174.718 174.700 0.029 0.000 1.109 410 T CA 0.000 62.119 62.100 0.031 0.000 1.349 410 T CB 0.000 68.884 68.868 0.027 0.000 0.612 411 S N -0.112 115.611 115.700 0.039 0.000 2.581 411 S HA 0.272 4.743 4.470 0.001 0.000 0.245 411 S C 0.786 175.409 174.600 0.038 0.000 1.115 411 S CA -0.372 57.850 58.200 0.037 0.000 1.093 411 S CB 0.108 63.337 63.200 0.049 0.000 0.853 411 S HN 0.608 nan 8.310 nan 0.000 0.479 412 E N 2.459 122.678 120.200 0.031 0.000 2.160 412 E HA -0.051 4.300 4.350 0.001 0.000 0.195 412 E C 1.047 177.663 176.600 0.026 0.000 0.991 412 E CA 0.995 57.412 56.400 0.028 0.000 0.810 412 E CB -0.127 29.585 29.700 0.021 0.000 0.742 412 E HN 0.522 nan 8.360 nan 0.000 0.466 413 N N 0.194 118.908 118.700 0.022 0.000 2.362 413 N HA 0.086 4.826 4.740 0.001 0.000 0.204 413 N C -0.522 175.001 175.510 0.022 0.000 1.166 413 N CA 0.368 53.429 53.050 0.019 0.000 0.831 413 N CB 0.477 38.972 38.487 0.014 0.000 1.008 413 N HN 0.180 nan 8.380 nan 0.000 0.472 414 I N 0.754 121.342 120.570 0.030 0.000 2.411 414 I HA 0.116 4.287 4.170 0.001 0.000 0.284 414 I C -0.089 176.060 176.117 0.052 0.000 1.012 414 I CA -0.473 60.850 61.300 0.037 0.000 1.119 414 I CB 1.653 39.671 38.000 0.031 0.000 1.261 414 I HN -0.268 nan 8.210 nan 0.000 0.448 415 T N 6.134 120.719 114.554 0.051 0.000 2.834 415 T HA 0.185 4.535 4.350 0.001 0.000 0.298 415 T C -0.135 174.621 174.700 0.092 0.000 0.966 415 T CA -0.050 62.086 62.100 0.060 0.000 1.141 415 T CB 0.212 69.106 68.868 0.044 0.000 0.905 415 T HN 0.492 nan 8.240 nan 0.000 0.535 416 Q N 2.641 122.506 119.800 0.109 0.000 2.330 416 Q HA 0.411 4.751 4.340 0.001 0.000 0.269 416 Q C -0.654 175.438 176.000 0.154 0.000 1.022 416 Q CA -1.030 54.868 55.803 0.159 0.000 0.796 416 Q CB 1.659 30.517 28.738 0.200 0.000 1.271 416 Q HN 0.228 nan 8.270 nan 0.000 0.450 417 K N 2.306 122.823 120.400 0.195 0.000 2.394 417 K HA 0.437 4.757 4.320 0.001 0.000 0.260 417 K C -1.153 175.600 176.600 0.254 0.000 0.967 417 K CA -0.589 55.819 56.287 0.202 0.000 0.855 417 K CB 1.927 34.562 32.500 0.224 0.000 1.101 417 K HN 0.349 nan 8.250 nan 0.000 0.433 418 V N 3.878 123.925 119.914 0.222 0.000 2.347 418 V HA 0.384 4.504 4.120 0.001 0.000 0.280 418 V C -0.054 176.282 176.094 0.403 0.000 1.021 418 V CA -0.925 61.542 62.300 0.280 0.000 0.847 418 V CB 1.544 33.448 31.823 0.135 0.000 0.990 418 V HN 0.494 nan 8.190 nan 0.000 0.444 419 V N 1.259 121.443 119.914 0.451 0.000 2.769 419 V HA 0.615 4.736 4.120 0.001 0.000 0.312 419 V C -0.572 175.671 176.094 0.248 0.000 1.061 419 V CA -1.032 61.526 62.300 0.429 0.000 0.931 419 V CB 2.210 34.231 31.823 0.329 0.000 1.010 419 V HN 0.901 nan 8.190 nan 0.000 0.433 420 W N 3.651 124.878 121.300 -0.120 0.000 2.345 420 W HA 0.658 5.318 4.660 0.001 0.000 0.308 420 W C -1.505 174.722 176.519 -0.487 0.000 1.273 420 W CA -0.162 56.894 57.345 -0.482 0.000 1.243 420 W CB 1.473 30.415 29.460 -0.864 0.000 1.260 420 W HN 0.578 nan 8.180 nan 0.000 0.509 421 V N 6.579 125.990 119.914 -0.837 0.000 2.567 421 V HA 0.095 4.216 4.120 0.001 0.000 0.298 421 V C 0.047 175.715 176.094 -0.710 0.000 1.047 421 V CA -1.039 60.773 62.300 -0.813 0.000 0.880 421 V CB 1.546 32.614 31.823 -1.258 0.000 1.009 421 V HN 0.407 nan 8.190 nan 0.000 0.429 422 E N 2.961 122.902 120.200 -0.432 0.000 2.398 422 E HA 0.124 4.474 4.350 0.001 0.000 0.263 422 E C 0.970 177.391 176.600 -0.298 0.000 1.046 422 E CA -0.168 56.050 56.400 -0.302 0.000 0.908 422 E CB 1.097 30.734 29.700 -0.106 0.000 0.963 422 E HN 0.569 nan 8.360 nan 0.000 0.431 423 E N 1.170 121.219 120.200 -0.252 0.000 2.086 423 E HA -0.201 4.149 4.350 0.001 0.000 0.200 423 E C 1.779 178.278 176.600 -0.169 0.000 1.012 423 E CA 1.866 58.136 56.400 -0.216 0.000 0.812 423 E CB -0.238 29.373 29.700 -0.148 0.000 0.743 423 E HN 0.557 nan 8.360 nan 0.000 0.453 424 S N 0.373 116.000 115.700 -0.122 0.000 2.515 424 S HA -0.088 4.383 4.470 0.001 0.000 0.231 424 S C 1.235 175.784 174.600 -0.085 0.000 0.987 424 S CA 0.883 59.033 58.200 -0.083 0.000 0.936 424 S CB 0.129 63.297 63.200 -0.052 0.000 0.766 424 S HN 0.023 nan 8.310 nan 0.000 0.528 425 D N 1.223 121.550 120.400 -0.123 0.000 2.367 425 D HA 0.190 4.831 4.640 0.001 0.000 0.207 425 D C 1.641 177.855 176.300 -0.144 0.000 1.034 425 D CA 0.301 54.241 54.000 -0.100 0.000 0.861 425 D CB 0.031 40.772 40.800 -0.099 0.000 0.943 425 D HN 0.461 nan 8.370 nan 0.000 0.515 426 K N 0.601 120.844 120.400 -0.262 0.000 2.057 426 K HA -0.065 4.255 4.320 0.001 0.000 0.207 426 K C 2.072 178.676 176.600 0.007 0.000 1.049 426 K CA 0.877 56.933 56.287 -0.385 0.000 0.931 426 K CB 0.164 32.216 32.500 -0.747 0.000 0.714 426 K HN 0.049 nan 8.250 nan 0.000 0.440 427 R N 0.447 120.983 120.500 0.060 0.000 2.066 427 R HA -0.081 4.259 4.340 0.001 0.000 0.232 427 R C 2.639 179.067 176.300 0.214 0.000 1.131 427 R CA 1.775 57.926 56.100 0.085 0.000 0.955 427 R CB -0.285 29.679 30.300 -0.560 0.000 0.851 427 R HN 0.250 nan 8.270 nan 0.000 0.432 428 S N 0.215 116.012 115.700 0.162 0.000 2.406 428 S HA -0.115 4.356 4.470 0.001 0.000 0.228 428 S C 1.821 176.527 174.600 0.177 0.000 1.020 428 S CA 0.583 58.909 58.200 0.210 0.000 0.965 428 S CB -0.455 62.837 63.200 0.153 0.000 0.798 428 S HN 0.291 nan 8.310 nan 0.000 0.488 429 F N 1.810 121.747 119.950 -0.022 0.000 2.171 429 F HA 0.040 4.568 4.527 0.001 0.000 0.300 429 F C 1.967 177.799 175.800 0.053 0.000 1.090 429 F CA 1.008 58.950 58.000 -0.096 0.000 1.293 429 F CB -0.225 38.534 39.000 -0.403 0.000 1.013 429 F HN 0.255 nan 8.300 nan 0.000 0.486 430 L N 0.231 121.721 121.223 0.445 0.000 2.056 430 L HA -0.169 4.172 4.340 0.001 0.000 0.207 430 L C 1.991 179.015 176.870 0.257 0.000 1.078 430 L CA 1.746 56.896 54.840 0.517 0.000 0.749 430 L CB -0.784 41.644 42.059 0.615 0.000 0.901 430 L HN 0.181 nan 8.230 nan 0.000 0.433 431 L N -0.613 120.741 121.223 0.219 0.000 2.017 431 L HA -0.215 4.126 4.340 0.001 0.000 0.208 431 L C 2.301 179.237 176.870 0.110 0.000 1.073 431 L CA 1.438 56.360 54.840 0.136 0.000 0.745 431 L CB -1.017 41.175 42.059 0.222 0.000 0.894 431 L HN 0.280 nan 8.230 nan 0.000 0.432 432 D N 0.160 120.589 120.400 0.048 0.000 2.149 432 D HA -0.199 4.441 4.640 0.001 0.000 0.198 432 D C 2.089 178.367 176.300 -0.037 0.000 0.990 432 D CA 1.154 55.131 54.000 -0.038 0.000 0.839 432 D CB -0.203 40.488 40.800 -0.181 0.000 0.948 432 D HN 0.168 nan 8.370 nan 0.000 0.460 433 L N 0.392 121.606 121.223 -0.015 0.000 2.093 433 L HA -0.060 4.280 4.340 0.001 0.000 0.208 433 L C 2.135 179.101 176.870 0.160 0.000 1.085 433 L CA 1.220 56.119 54.840 0.099 0.000 0.755 433 L CB -0.363 41.882 42.059 0.310 0.000 0.904 433 L HN -0.010 nan 8.230 nan 0.000 0.435 434 L N -0.686 120.620 121.223 0.140 0.000 2.056 434 L HA -0.195 4.146 4.340 0.001 0.000 0.207 434 L C 2.225 179.191 176.870 0.160 0.000 1.078 434 L CA 1.691 56.612 54.840 0.134 0.000 0.749 434 L CB -0.579 41.470 42.059 -0.016 0.000 0.901 434 L HN 0.410 nan 8.230 nan 0.000 0.433 435 N N -0.308 118.486 118.700 0.157 0.000 2.120 435 N HA -0.180 4.561 4.740 0.001 0.000 0.188 435 N C 1.909 177.472 175.510 0.089 0.000 1.024 435 N CA 1.024 54.157 53.050 0.139 0.000 0.852 435 N CB -0.129 38.432 38.487 0.123 0.000 1.003 435 N HN 0.312 nan 8.380 nan 0.000 0.424 436 A N 0.862 123.724 122.820 0.070 0.000 1.877 436 A HA -0.052 4.269 4.320 0.001 0.000 0.216 436 A C 1.544 179.162 177.584 0.056 0.000 1.186 436 A CA 1.185 53.251 52.037 0.048 0.000 0.620 436 A CB -0.759 18.258 19.000 0.028 0.000 0.822 436 A HN 0.200 nan 8.150 nan 0.000 0.443 440 D N -0.376 120.053 120.400 0.048 0.000 2.323 440 D HA -0.038 4.603 4.640 0.001 0.000 0.209 440 D C 0.193 176.516 176.300 0.038 0.000 0.973 440 D CA 0.574 54.599 54.000 0.041 0.000 0.874 440 D CB 0.574 41.384 40.800 0.017 0.000 0.930 440 D HN 0.431 nan 8.370 nan 0.000 0.521 441 S N -1.215 114.500 115.700 0.026 0.000 2.636 441 S HA 0.385 4.856 4.470 0.001 0.000 0.266 441 S C -0.292 174.283 174.600 -0.042 0.000 1.147 441 S CA -0.694 57.502 58.200 -0.007 0.000 0.815 441 S CB 0.690 63.845 63.200 -0.075 0.000 1.119 441 S HN 0.149 nan 8.310 nan 0.000 0.470 442 L N -0.604 120.511 121.223 -0.179 0.000 3.597 442 L HA -0.125 4.216 4.340 0.001 0.000 0.440 442 L C -0.231 176.708 176.870 0.115 0.000 1.277 442 L CA 0.646 55.282 54.840 -0.341 0.000 0.852 442 L CB -2.337 39.497 42.059 -0.374 0.000 1.708 442 L HN 0.857 nan 8.230 nan 0.000 0.885 443 T N 1.499 116.227 114.554 0.289 0.000 2.743 443 T HA 0.542 4.892 4.350 0.001 0.000 0.292 443 T C -0.116 174.696 174.700 0.187 0.000 0.972 443 T CA -0.378 61.849 62.100 0.213 0.000 0.967 443 T CB 1.768 70.717 68.868 0.136 0.000 0.926 443 T HN 0.197 nan 8.240 nan 0.000 0.459 444 L N 6.173 127.428 121.223 0.052 0.000 2.287 444 L HA 0.622 4.962 4.340 0.001 0.000 0.287 444 L C -0.900 175.741 176.870 -0.382 0.000 1.022 444 L CA -0.450 54.252 54.840 -0.230 0.000 0.814 444 L CB 1.042 42.974 42.059 -0.212 0.000 1.217 444 L HN 0.382 nan 8.230 nan 0.000 0.420 445 V N 6.199 125.851 119.914 -0.438 0.000 2.357 445 V HA 0.393 4.514 4.120 0.001 0.000 0.284 445 V C -0.386 175.482 176.094 -0.376 0.000 1.018 445 V CA -0.402 61.700 62.300 -0.330 0.000 0.841 445 V CB 0.946 32.625 31.823 -0.240 0.000 0.991 445 V HN 0.490 nan 8.190 nan 0.000 0.437 446 F N 4.807 124.694 119.950 -0.105 0.000 2.411 446 F HA 0.624 5.151 4.527 0.001 0.000 0.350 446 F C 0.407 176.183 175.800 -0.041 0.000 1.114 446 F CA -0.411 57.545 58.000 -0.072 0.000 1.135 446 F CB 1.737 40.709 39.000 -0.048 0.000 1.120 446 F HN 0.410 nan 8.300 nan 0.000 0.495 447 V N 0.642 120.643 119.914 0.145 0.000 3.046 447 V HA 0.580 4.701 4.120 0.001 0.000 0.316 447 V C 0.579 176.726 176.094 0.088 0.000 1.104 447 V CA -0.790 61.568 62.300 0.098 0.000 1.006 447 V CB 1.878 33.668 31.823 -0.055 0.000 1.058 447 V HN 0.653 nan 8.190 nan 0.000 0.440 448 E N 1.562 121.803 120.200 0.069 0.000 2.072 448 E HA 0.012 4.362 4.350 0.001 0.000 0.191 448 E C 0.965 177.563 176.600 -0.003 0.000 0.985 448 E CA 1.679 58.094 56.400 0.026 0.000 0.801 448 E CB -0.036 29.672 29.700 0.013 0.000 0.750 448 E HN 1.100 nan 8.360 nan 0.000 0.452 449 T N -2.727 111.811 114.554 -0.026 0.000 2.916 449 T HA 0.328 4.679 4.350 0.001 0.000 0.292 449 T C 0.594 175.209 174.700 -0.142 0.000 1.055 449 T CA -0.978 61.083 62.100 -0.066 0.000 1.009 449 T CB 1.566 70.396 68.868 -0.064 0.000 1.118 449 T HN -0.228 nan 8.240 nan 0.000 0.497 450 K N 1.151 121.431 120.400 -0.201 0.000 2.063 450 K HA -0.110 4.211 4.320 0.001 0.000 0.208 450 K C 1.984 178.216 176.600 -0.615 0.000 1.048 450 K CA 1.525 57.511 56.287 -0.502 0.000 0.928 450 K CB -0.451 31.834 32.500 -0.358 0.000 0.713 450 K HN 0.767 nan 8.250 nan 0.000 0.442 451 K N 0.589 120.808 120.400 -0.303 0.000 2.097 451 K HA -0.101 4.220 4.320 0.001 0.000 0.206 451 K C 2.123 178.626 176.600 -0.161 0.000 1.049 451 K CA 1.524 57.692 56.287 -0.198 0.000 0.933 451 K CB -0.315 32.123 32.500 -0.104 0.000 0.717 451 K HN 0.189 nan 8.250 nan 0.000 0.442 452 G N 0.563 109.275 108.800 -0.147 0.000 2.418 452 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 452 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 452 G C 1.575 176.378 174.900 -0.161 0.000 1.158 452 G CA 0.896 45.925 45.100 -0.119 0.000 0.771 452 G HN 0.438 nan 8.290 nan 0.000 0.545 453 A N 0.843 123.553 122.820 -0.184 0.000 1.865 453 A HA -0.125 4.196 4.320 0.001 0.000 0.217 453 A C 2.109 179.652 177.584 -0.069 0.000 1.191 453 A CA 2.084 54.042 52.037 -0.132 0.000 0.623 453 A CB -0.767 18.195 19.000 -0.063 0.000 0.826 453 A HN 0.353 nan 8.150 nan 0.000 0.444 454 D N -0.361 119.991 120.400 -0.080 0.000 2.103 454 D HA -0.186 4.455 4.640 0.001 0.000 0.190 454 D C 2.377 178.683 176.300 0.011 0.000 0.997 454 D CA 2.221 56.237 54.000 0.028 0.000 0.833 454 D CB -0.058 40.758 40.800 0.027 0.000 0.961 454 D HN 0.475 nan 8.370 nan 0.000 0.447 455 S N -0.034 115.657 115.700 -0.015 0.000 2.382 455 S HA -0.167 4.304 4.470 0.001 0.000 0.228 455 S C 2.147 176.779 174.600 0.053 0.000 1.027 455 S CA 0.737 58.953 58.200 0.026 0.000 0.991 455 S CB -0.339 62.866 63.200 0.008 0.000 0.823 455 S HN 0.248 nan 8.310 nan 0.000 0.469 456 L N 2.048 123.251 121.223 -0.033 0.000 2.093 456 L HA 0.111 4.452 4.340 0.001 0.000 0.208 456 L C 2.492 179.403 176.870 0.068 0.000 1.085 456 L CA 2.266 57.084 54.840 -0.037 0.000 0.755 456 L CB -0.999 40.876 42.059 -0.307 0.000 0.904 456 L HN 0.545 nan 8.230 nan 0.000 0.435 457 E N -0.848 119.367 120.200 0.024 0.000 2.077 457 E HA -0.286 4.065 4.350 0.001 0.000 0.193 457 E C 1.689 178.349 176.600 0.099 0.000 0.989 457 E CA 1.601 58.024 56.400 0.038 0.000 0.800 457 E CB -0.039 29.663 29.700 0.002 0.000 0.746 457 E HN 0.630 nan 8.360 nan 0.000 0.452 458 D N -0.851 119.621 120.400 0.121 0.000 2.117 458 D HA -0.149 4.492 4.640 0.001 0.000 0.198 458 D C 1.631 178.122 176.300 0.317 0.000 0.982 458 D CA 0.978 55.084 54.000 0.177 0.000 0.828 458 D CB -0.157 40.758 40.800 0.191 0.000 0.967 458 D HN 0.193 nan 8.370 nan 0.000 0.464 459 F N 0.958 121.010 119.950 0.170 0.000 2.065 459 F HA -0.170 4.357 4.527 0.001 0.000 0.298 459 F C 1.773 177.679 175.800 0.177 0.000 1.112 459 F CA 1.417 59.523 58.000 0.178 0.000 1.212 459 F CB -0.416 38.647 39.000 0.105 0.000 0.975 459 F HN -0.019 nan 8.300 nan 0.000 0.476 460 L N -1.064 120.208 121.223 0.082 0.000 2.131 460 L HA -0.239 4.102 4.340 0.001 0.000 0.210 460 L C 2.382 179.284 176.870 0.052 0.000 1.092 460 L CA 1.522 56.367 54.840 0.007 0.000 0.759 460 L CB -1.013 41.090 42.059 0.072 0.000 0.903 460 L HN 0.309 nan 8.230 nan 0.000 0.435 461 Y N 0.430 120.685 120.300 -0.076 0.000 2.145 461 Y HA -0.274 4.276 4.550 0.001 0.000 0.286 461 Y C 2.480 178.249 175.900 -0.218 0.000 1.145 461 Y CA 1.830 59.835 58.100 -0.158 0.000 1.148 461 Y CB -0.381 37.931 38.460 -0.248 0.000 0.981 461 Y HN 0.187 nan 8.280 nan 0.000 0.507 462 H N -0.547 118.460 119.070 -0.105 0.000 2.546 462 H HA -0.035 4.522 4.556 0.001 0.000 0.277 462 H C 1.668 176.854 175.328 -0.237 0.000 1.004 462 H CA 0.877 56.814 56.048 -0.185 0.000 1.231 462 H CB 0.266 30.015 29.762 -0.023 0.000 1.382 462 H HN 0.306 nan 8.280 nan 0.000 0.580 463 E N -0.361 119.725 120.200 -0.189 0.000 2.371 463 E HA 0.026 4.377 4.350 0.001 0.000 0.194 463 E C 1.574 178.077 176.600 -0.162 0.000 1.012 463 E CA 0.765 57.065 56.400 -0.168 0.000 0.860 463 E CB 0.375 29.987 29.700 -0.148 0.000 0.811 463 E HN 0.649 nan 8.360 nan 0.000 0.502 464 G N 0.638 109.308 108.800 -0.217 0.000 2.159 464 G HA2 -0.262 3.698 3.960 0.001 0.000 0.227 464 G HA3 -0.262 3.698 3.960 0.001 0.000 0.227 464 G C -0.253 174.466 174.900 -0.302 0.000 0.986 464 G CA -0.140 44.787 45.100 -0.288 0.000 0.651 464 G HN 0.195 nan 8.290 nan 0.000 0.523 465 Y N 1.391 121.622 120.300 -0.115 0.000 2.336 465 Y HA 0.585 5.136 4.550 0.001 0.000 0.335 465 Y C 0.980 176.866 175.900 -0.024 0.000 1.046 465 Y CA 0.002 58.072 58.100 -0.050 0.000 1.198 465 Y CB 1.373 39.819 38.460 -0.024 0.000 1.182 465 Y HN 0.449 nan 8.280 nan 0.000 0.502 466 A N 3.628 126.519 122.820 0.119 0.000 2.488 466 A HA 0.511 4.832 4.320 0.001 0.000 0.249 466 A C -0.143 177.519 177.584 0.130 0.000 1.083 466 A CA -0.149 51.952 52.037 0.106 0.000 0.768 466 A CB -0.741 18.299 19.000 0.068 0.000 1.017 466 A HN 0.974 nan 8.150 nan 0.000 0.496 467 C N 0.500 119.862 119.300 0.103 0.000 3.311 467 C HA 0.942 5.402 4.460 0.001 0.000 0.325 467 C C -0.105 174.897 174.990 0.019 0.000 1.352 467 C CA -0.010 59.044 59.018 0.060 0.000 1.308 467 C CB 1.143 28.911 27.740 0.047 0.000 1.619 467 C HN 1.313 nan 8.230 nan 0.000 0.469 468 T N -0.739 113.796 114.554 -0.032 0.000 2.888 468 T HA 0.935 5.286 4.350 0.001 0.000 0.288 468 T C -0.376 174.259 174.700 -0.108 0.000 1.063 468 T CA -0.004 62.059 62.100 -0.063 0.000 1.010 468 T CB 1.433 70.264 68.868 -0.061 0.000 1.214 468 T HN 2.221 nan 8.240 nan 0.000 0.533 469 S N -0.402 115.238 115.700 -0.100 0.000 2.549 469 S HA 0.768 5.239 4.470 0.001 0.000 0.280 469 S C -1.219 173.315 174.600 -0.110 0.000 1.109 469 S CA -0.981 57.160 58.200 -0.099 0.000 0.905 469 S CB 1.002 64.192 63.200 -0.016 0.000 1.081 469 S HN 0.776 nan 8.310 nan 0.000 0.477 470 I N 4.229 124.738 120.570 -0.101 0.000 2.418 470 I HA 0.561 4.732 4.170 0.001 0.000 0.287 470 I C 0.012 176.127 176.117 -0.003 0.000 1.008 470 I CA -0.313 60.931 61.300 -0.094 0.000 1.104 470 I CB 1.404 39.353 38.000 -0.085 0.000 1.264 470 I HN 0.959 nan 8.210 nan 0.000 0.438 481 E N 1.666 121.901 120.200 0.058 0.000 2.082 481 E HA -0.334 4.016 4.350 0.001 0.000 0.215 481 E C 2.051 178.697 176.600 0.077 0.000 1.048 481 E CA 2.509 58.959 56.400 0.082 0.000 0.869 481 E CB -0.245 29.476 29.700 0.035 0.000 0.773 481 E HN 0.417 nan 8.360 nan 0.000 0.466 482 A N 0.754 123.591 122.820 0.027 0.000 1.892 482 A HA -0.232 4.089 4.320 0.001 0.000 0.218 482 A C 2.172 179.787 177.584 0.050 0.000 1.188 482 A CA 1.803 53.844 52.037 0.006 0.000 0.631 482 A CB -0.794 18.177 19.000 -0.048 0.000 0.822 482 A HN 0.385 nan 8.150 nan 0.000 0.447 483 L N -1.021 120.245 121.223 0.071 0.000 2.141 483 L HA -0.142 4.198 4.340 0.001 0.000 0.209 483 L C 2.248 179.247 176.870 0.214 0.000 1.094 483 L CA 2.493 57.411 54.840 0.130 0.000 0.763 483 L CB -0.636 41.477 42.059 0.090 0.000 0.908 483 L HN 0.662 nan 8.230 nan 0.000 0.437 484 H N -1.825 117.282 119.070 0.062 0.000 2.535 484 H HA -0.035 4.522 4.556 0.001 0.000 0.273 484 H C 1.854 177.216 175.328 0.058 0.000 0.983 484 H CA 0.708 56.786 56.048 0.050 0.000 1.238 484 H CB 0.538 30.315 29.762 0.026 0.000 1.412 484 H HN 0.521 nan 8.280 nan 0.000 0.562 485 Q N -0.454 119.378 119.800 0.053 0.000 2.163 485 Q HA -0.093 4.248 4.340 0.001 0.000 0.198 485 Q C 1.840 177.902 176.000 0.103 0.000 0.954 485 Q CA 0.621 56.426 55.803 0.003 0.000 0.851 485 Q CB 0.075 28.826 28.738 0.022 0.000 0.928 485 Q HN 0.325 nan 8.270 nan 0.000 0.459 486 F N 1.974 121.910 119.950 -0.022 0.000 2.095 486 F HA -0.226 4.302 4.527 0.001 0.000 0.298 486 F C 2.104 177.899 175.800 -0.009 0.000 1.104 486 F CA 1.468 59.458 58.000 -0.017 0.000 1.232 486 F CB -0.029 38.961 39.000 -0.016 0.000 0.987 486 F HN -0.037 nan 8.300 nan 0.000 0.475 487 R N 0.233 120.760 120.500 0.046 0.000 2.066 487 R HA -0.102 4.239 4.340 0.001 0.000 0.232 487 R C 2.392 178.649 176.300 -0.072 0.000 1.131 487 R CA 1.573 57.641 56.100 -0.054 0.000 0.955 487 R CB -1.899 28.438 30.300 0.062 0.000 0.851 487 R HN 0.452 nan 8.270 nan 0.000 0.432 488 S N -0.245 115.425 115.700 -0.050 0.000 2.442 488 S HA -0.019 4.452 4.470 0.001 0.000 0.236 488 S C 1.567 176.126 174.600 -0.068 0.000 1.007 488 S CA 0.981 59.138 58.200 -0.072 0.000 0.965 488 S CB -0.326 62.795 63.200 -0.131 0.000 0.773 488 S HN 0.591 nan 8.310 nan 0.000 0.504 489 G N 1.209 109.967 108.800 -0.069 0.000 2.148 489 G HA2 -0.323 3.638 3.960 0.001 0.000 0.254 489 G HA3 -0.323 3.638 3.960 0.001 0.000 0.254 489 G C 0.702 175.593 174.900 -0.015 0.000 0.981 489 G CA 0.612 45.682 45.100 -0.050 0.000 0.670 489 G HN 0.554 nan 8.290 nan 0.000 0.528 490 K N -0.049 120.339 120.400 -0.019 0.000 2.097 490 K HA 0.100 4.421 4.320 0.001 0.000 0.205 490 K C 1.046 177.662 176.600 0.028 0.000 1.050 490 K CA 1.318 57.600 56.287 -0.009 0.000 0.938 490 K CB 0.024 32.501 32.500 -0.039 0.000 0.718 490 K HN 0.324 nan 8.250 nan 0.000 0.442 491 S N 1.274 117.013 115.700 0.065 0.000 2.532 491 S HA 0.216 4.687 4.470 0.001 0.000 0.318 491 S C -2.261 172.452 174.600 0.189 0.000 1.083 491 S CA -1.213 57.052 58.200 0.109 0.000 1.131 491 S CB 1.664 64.923 63.200 0.098 0.000 0.973 491 S HN -0.031 nan 8.310 nan 0.000 0.468 492 P HA 0.109 nan 4.420 nan 0.000 0.223 492 P C -0.235 177.233 177.300 0.280 0.000 1.151 492 P CA 0.818 64.021 63.100 0.171 0.000 0.787 492 P CB 0.130 31.908 31.700 0.130 0.000 0.788 493 I N -0.270 120.430 120.570 0.216 0.000 2.406 493 I HA 0.284 4.454 4.170 0.001 0.000 0.290 493 I C -0.335 175.741 176.117 -0.068 0.000 0.999 493 I CA -0.856 60.512 61.300 0.113 0.000 1.124 493 I CB 2.282 40.301 38.000 0.032 0.000 1.289 493 I HN -0.226 nan 8.210 nan 0.000 0.441 494 L N 7.537 128.538 121.223 -0.371 0.000 2.319 494 L HA 0.592 4.933 4.340 0.001 0.000 0.281 494 L C -1.075 175.508 176.870 -0.479 0.000 1.005 494 L CA -0.686 53.768 54.840 -0.644 0.000 0.828 494 L CB 1.544 42.702 42.059 -1.502 0.000 1.227 494 L HN 0.315 nan 8.230 nan 0.000 0.415 495 V N 4.830 124.552 119.914 -0.321 0.000 2.407 495 V HA 0.724 4.844 4.120 0.001 0.000 0.278 495 V C 0.325 176.274 176.094 -0.242 0.000 1.037 495 V CA -0.244 61.890 62.300 -0.277 0.000 0.900 495 V CB 1.174 32.880 31.823 -0.195 0.000 0.983 495 V HN 0.873 nan 8.190 nan 0.000 0.459 496 A N 3.526 126.188 122.820 -0.262 0.000 2.475 496 A HA 0.859 5.179 4.320 0.001 0.000 0.301 496 A C 0.004 177.615 177.584 0.046 0.000 1.059 496 A CA -0.485 51.470 52.037 -0.136 0.000 0.710 496 A CB 1.798 20.656 19.000 -0.236 0.000 1.288 496 A HN 0.834 nan 8.150 nan 0.000 0.408 497 T N 0.065 114.685 114.554 0.109 0.000 2.874 497 T HA 0.660 5.010 4.350 0.001 0.000 0.281 497 T C 0.939 175.775 174.700 0.225 0.000 0.994 497 T CA 0.117 62.306 62.100 0.150 0.000 1.015 497 T CB 0.870 69.792 68.868 0.088 0.000 1.028 497 T HN 2.385 nan 8.240 nan 0.000 0.523 506 I N 1.544 122.162 120.570 0.080 0.000 2.468 506 I HA 0.430 4.600 4.170 0.001 0.000 0.285 506 I C -0.256 175.907 176.117 0.078 0.000 1.039 506 I CA -0.379 60.986 61.300 0.108 0.000 1.074 506 I CB 1.930 40.018 38.000 0.145 0.000 1.228 506 I HN 0.026 nan 8.210 nan 0.000 0.436 507 S N 3.341 119.076 115.700 0.059 0.000 2.638 507 S HA 0.567 5.038 4.470 0.001 0.000 0.274 507 S C -0.041 174.572 174.600 0.021 0.000 1.157 507 S CA -0.773 57.447 58.200 0.033 0.000 0.826 507 S CB 1.659 64.865 63.200 0.010 0.000 1.139 507 S HN 0.672 nan 8.310 nan 0.000 0.474 508 N N -0.364 118.343 118.700 0.013 0.000 2.721 508 N HA -0.166 4.574 4.740 0.001 0.000 0.249 508 N C -0.005 175.501 175.510 -0.007 0.000 1.072 508 N CA 0.863 53.914 53.050 0.002 0.000 0.710 508 N CB -1.918 36.563 38.487 -0.010 0.000 0.993 508 N HN 1.501 nan 8.380 nan 0.000 0.547 509 V N -2.336 117.590 119.914 0.020 0.000 3.133 509 V HA 0.256 4.377 4.120 0.001 0.000 0.305 509 V C 1.634 177.751 176.094 0.039 0.000 1.084 509 V CA -0.003 62.308 62.300 0.018 0.000 1.089 509 V CB 1.157 33.046 31.823 0.111 0.000 1.073 509 V HN 0.217 nan 8.190 nan 0.000 0.477 510 K N -0.077 120.348 120.400 0.040 0.000 2.167 510 K HA 0.113 4.433 4.320 0.001 0.000 0.203 510 K C 0.523 177.210 176.600 0.146 0.000 1.052 510 K CA 1.221 57.544 56.287 0.060 0.000 0.956 510 K CB -0.021 32.503 32.500 0.040 0.000 0.735 510 K HN 0.932 nan 8.250 nan 0.000 0.451 511 H N -0.424 118.675 119.070 0.049 0.000 3.042 511 H HA 0.228 4.784 4.556 0.001 0.000 0.345 511 H C -1.736 173.632 175.328 0.066 0.000 1.052 511 H CA -0.814 55.271 56.048 0.061 0.000 1.311 511 H CB 1.500 31.303 29.762 0.068 0.000 1.810 511 H HN -0.241 nan 8.280 nan 0.000 0.505 512 V N 7.246 127.274 119.914 0.190 0.000 2.394 512 V HA 0.282 4.403 4.120 0.001 0.000 0.282 512 V C 0.177 176.206 176.094 -0.109 0.000 1.031 512 V CA -0.354 61.967 62.300 0.034 0.000 0.881 512 V CB 1.182 33.081 31.823 0.127 0.000 0.982 512 V HN 0.535 nan 8.190 nan 0.000 0.451 513 I N 4.969 125.410 120.570 -0.214 0.000 2.382 513 I HA 0.380 4.551 4.170 0.001 0.000 0.285 513 I C -0.123 175.916 176.117 -0.131 0.000 1.007 513 I CA -0.474 60.665 61.300 -0.268 0.000 1.142 513 I CB 1.416 39.187 38.000 -0.381 0.000 1.289 513 I HN 0.508 nan 8.210 nan 0.000 0.453 514 N N 6.475 125.118 118.700 -0.095 0.000 2.663 514 N HA 0.068 4.808 4.740 0.001 0.000 0.250 514 N C 0.755 176.115 175.510 -0.250 0.000 1.129 514 N CA -0.004 53.037 53.050 -0.015 0.000 0.995 514 N CB 0.540 39.083 38.487 0.094 0.000 1.324 514 N HN 0.602 nan 8.380 nan 0.000 0.512 515 F N 1.395 121.096 119.950 -0.415 0.000 2.126 515 F HA -0.114 4.414 4.527 0.001 0.000 0.299 515 F C 0.196 175.920 175.800 -0.128 0.000 1.096 515 F CA 1.131 58.868 58.000 -0.439 0.000 1.255 515 F CB 0.485 39.365 39.000 -0.200 0.000 0.997 515 F HN 0.182 nan 8.300 nan 0.000 0.479 516 D N 0.757 121.257 120.400 0.167 0.000 2.362 516 D HA 0.314 4.955 4.640 0.001 0.000 0.247 516 D C -0.554 175.759 176.300 0.021 0.000 1.050 516 D CA -0.362 53.669 54.000 0.053 0.000 0.839 516 D CB 2.261 43.118 40.800 0.094 0.000 1.283 516 D HN 0.032 nan 8.370 nan 0.000 0.477 517 L N 2.750 123.951 121.223 -0.036 0.000 2.418 517 L HA 0.306 4.647 4.340 0.001 0.000 0.265 517 L C -1.732 175.118 176.870 -0.033 0.000 1.143 517 L CA -1.244 53.591 54.840 -0.009 0.000 0.809 517 L CB 0.780 42.807 42.059 -0.054 0.000 1.124 517 L HN 0.170 nan 8.230 nan 0.000 0.456 518 P HA 0.124 nan 4.420 nan 0.000 0.282 518 P C -0.140 177.138 177.300 -0.037 0.000 1.287 518 P CA -0.511 62.573 63.100 -0.027 0.000 0.792 518 P CB 0.927 32.615 31.700 -0.020 0.000 1.163 519 S N -2.124 113.553 115.700 -0.038 0.000 2.548 519 S HA 0.102 4.573 4.470 0.001 0.000 0.215 519 S C -0.017 174.569 174.600 -0.023 0.000 0.976 519 S CA -0.162 58.014 58.200 -0.041 0.000 0.908 519 S CB -0.763 62.412 63.200 -0.042 0.000 0.781 519 S HN 0.558 nan 8.310 nan 0.000 0.519 520 D N -0.286 120.109 120.400 -0.009 0.000 2.732 520 D HA 0.462 5.102 4.640 0.001 0.000 0.229 520 D C 0.235 176.557 176.300 0.037 0.000 1.152 520 D CA -0.903 53.100 54.000 0.005 0.000 0.854 520 D CB 0.648 41.447 40.800 -0.002 0.000 1.590 520 D HN -0.083 nan 8.370 nan 0.000 0.468 521 I N 0.588 121.183 120.570 0.043 0.000 2.493 521 I HA -0.145 4.026 4.170 0.001 0.000 0.254 521 I C 1.557 177.756 176.117 0.137 0.000 1.160 521 I CA 1.554 62.907 61.300 0.088 0.000 1.445 521 I CB -0.232 37.795 38.000 0.044 0.000 1.086 521 I HN 0.464 nan 8.210 nan 0.000 0.433 522 E N 0.048 120.293 120.200 0.076 0.000 2.077 522 E HA -0.273 4.077 4.350 0.001 0.000 0.193 522 E C 2.074 178.709 176.600 0.058 0.000 0.989 522 E CA 1.411 57.847 56.400 0.060 0.000 0.800 522 E CB -0.190 29.522 29.700 0.019 0.000 0.746 522 E HN 0.457 nan 8.360 nan 0.000 0.452 523 E N -0.322 119.898 120.200 0.033 0.000 2.107 523 E HA -0.193 4.157 4.350 0.001 0.000 0.191 523 E C 1.788 178.399 176.600 0.019 0.000 0.982 523 E CA 0.855 57.253 56.400 -0.003 0.000 0.809 523 E CB -0.408 29.266 29.700 -0.045 0.000 0.756 523 E HN 0.406 nan 8.360 nan 0.000 0.459 524 Y N 0.159 120.432 120.300 -0.044 0.000 2.114 524 Y HA -0.257 4.294 4.550 0.001 0.000 0.282 524 Y C 2.033 177.929 175.900 -0.007 0.000 1.165 524 Y CA 2.054 60.135 58.100 -0.032 0.000 1.148 524 Y CB -0.442 38.020 38.460 0.002 0.000 0.972 524 Y HN -0.022 nan 8.280 nan 0.000 0.504 525 V N -0.269 119.675 119.914 0.050 0.000 2.358 525 V HA -0.314 3.807 4.120 0.001 0.000 0.246 525 V C 2.185 178.245 176.094 -0.057 0.000 1.047 525 V CA 2.357 64.645 62.300 -0.020 0.000 1.035 525 V CB -0.891 30.982 31.823 0.082 0.000 0.658 525 V HN 0.509 nan 8.190 nan 0.000 0.452 526 H N 0.436 119.442 119.070 -0.107 0.000 2.352 526 H HA -0.121 4.436 4.556 0.001 0.000 0.299 526 H C 2.499 177.737 175.328 -0.151 0.000 1.097 526 H CA 2.035 58.020 56.048 -0.106 0.000 1.311 526 H CB 0.061 29.765 29.762 -0.097 0.000 1.377 526 H HN 0.299 nan 8.280 nan 0.000 0.504 527 R N -0.227 120.156 120.500 -0.195 0.000 2.075 527 R HA -0.003 4.338 4.340 0.001 0.000 0.226 527 R C 2.458 178.675 176.300 -0.138 0.000 1.114 527 R CA 1.425 57.340 56.100 -0.309 0.000 0.972 527 R CB -0.218 29.712 30.300 -0.618 0.000 0.869 527 R HN 0.511 nan 8.270 nan 0.000 0.437 528 I N -2.078 118.325 120.570 -0.279 0.000 2.756 528 I HA 0.057 4.228 4.170 0.001 0.000 0.262 528 I C 1.920 177.973 176.117 -0.108 0.000 1.225 528 I CA 1.449 62.619 61.300 -0.217 0.000 1.472 528 I CB -0.455 37.301 38.000 -0.408 0.000 1.094 528 I HN -0.019 nan 8.210 nan 0.000 0.454 529 G N 1.233 109.959 108.800 -0.124 0.000 2.559 529 G HA2 -0.107 3.853 3.960 0.001 0.000 0.216 529 G HA3 -0.107 3.853 3.960 0.001 0.000 0.216 529 G C 1.699 176.562 174.900 -0.061 0.000 1.126 529 G CA 0.053 45.096 45.100 -0.096 0.000 0.778 529 G HN 0.431 nan 8.290 nan 0.000 0.543 530 R N -0.527 119.961 120.500 -0.021 0.000 2.299 530 R HA 0.077 4.418 4.340 0.001 0.000 0.197 530 R C 0.663 176.994 176.300 0.051 0.000 0.971 530 R CA 0.331 56.451 56.100 0.033 0.000 1.030 530 R CB 0.087 30.456 30.300 0.116 0.000 0.932 530 R HN 0.217 nan 8.270 nan 0.000 0.477 531 T N -0.246 114.333 114.554 0.042 0.000 2.895 531 T HA 0.547 4.898 4.350 0.001 0.000 0.283 531 T C -0.085 174.629 174.700 0.024 0.000 1.014 531 T CA 0.306 62.434 62.100 0.047 0.000 1.037 531 T CB 1.496 70.411 68.868 0.078 0.000 1.006 531 T HN 0.480 nan 8.240 nan 0.000 0.468 532 G N 2.873 111.685 108.800 0.020 0.000 2.699 532 G HA2 0.116 4.077 3.960 0.001 0.000 0.686 532 G HA3 0.116 4.077 3.960 0.001 0.000 0.686 532 G C -0.777 174.125 174.900 0.004 0.000 1.301 532 G CA -0.161 44.946 45.100 0.012 0.000 0.816 532 G HN 1.046 nan 8.290 nan 0.000 0.595 533 R N -1.305 119.196 120.500 0.002 0.000 2.781 533 R HA 0.747 5.088 4.340 0.001 0.000 0.269 533 R C -0.552 175.748 176.300 0.001 0.000 1.025 533 R CA -0.863 55.236 56.100 -0.000 0.000 0.914 533 R CB 1.077 31.376 30.300 -0.002 0.000 1.236 533 R HN 0.937 nan 8.270 nan 0.000 0.465 534 V N 1.758 121.672 119.914 0.001 0.000 2.557 534 V HA 0.219 4.340 4.120 0.001 0.000 0.301 534 V C 1.386 177.481 176.094 0.001 0.000 1.026 534 V CA 2.347 64.648 62.300 0.002 0.000 1.137 534 V CB 0.612 32.436 31.823 0.002 0.000 0.917 534 V HN 1.088 nan 8.190 nan 0.000 0.484 535 G N 3.836 112.638 108.800 0.003 0.000 2.175 535 G HA2 -0.228 3.733 3.960 0.001 0.000 0.244 535 G HA3 -0.228 3.733 3.960 0.001 0.000 0.244 535 G C 0.032 174.933 174.900 0.002 0.000 0.982 535 G CA 0.266 45.367 45.100 0.002 0.000 0.641 535 G HN 1.093 nan 8.290 nan 0.000 0.527 536 N N -0.741 117.960 118.700 0.003 0.000 2.509 536 N HA 0.729 5.469 4.740 0.001 0.000 0.280 536 N C -1.015 174.498 175.510 0.006 0.000 1.306 536 N CA -1.106 51.946 53.050 0.003 0.000 0.782 536 N CB 1.144 39.632 38.487 0.001 0.000 1.493 536 N HN 0.061 nan 8.380 nan 0.000 0.498 537 L N 0.508 121.735 121.223 0.007 0.000 2.322 537 L HA 0.697 5.038 4.340 0.001 0.000 0.279 537 L C 1.175 178.053 176.870 0.014 0.000 1.036 537 L CA -0.428 54.419 54.840 0.011 0.000 0.807 537 L CB 1.032 43.098 42.059 0.011 0.000 1.226 537 L HN 0.879 nan 8.230 nan 0.000 0.433 538 G N 2.069 110.882 108.800 0.021 0.000 2.522 538 G HA2 0.544 4.504 3.960 0.001 0.000 0.304 538 G HA3 0.544 4.504 3.960 0.001 0.000 0.304 538 G C -1.548 173.376 174.900 0.040 0.000 1.210 538 G CA -0.314 44.805 45.100 0.031 0.000 0.960 538 G HN 0.492 nan 8.290 nan 0.000 0.497 539 L N 0.089 121.351 121.223 0.064 0.000 2.409 539 L HA 0.792 5.133 4.340 0.001 0.000 0.272 539 L C -0.284 176.712 176.870 0.210 0.000 0.980 539 L CA -0.678 54.210 54.840 0.080 0.000 0.826 539 L CB 1.689 43.722 42.059 -0.043 0.000 1.268 539 L HN 0.802 nan 8.230 nan 0.000 0.407 540 A N 2.975 125.918 122.820 0.205 0.000 2.359 540 A HA 0.816 5.137 4.320 0.001 0.000 0.303 540 A C -0.750 176.997 177.584 0.273 0.000 1.066 540 A CA -0.432 51.746 52.037 0.235 0.000 0.730 540 A CB 1.277 20.343 19.000 0.110 0.000 1.211 540 A HN 0.618 nan 8.150 nan 0.000 0.439 541 T N 1.941 116.680 114.554 0.309 0.000 2.797 541 T HA 0.622 4.973 4.350 0.001 0.000 0.279 541 T C -0.090 174.727 174.700 0.196 0.000 0.991 541 T CA -0.249 62.045 62.100 0.323 0.000 0.979 541 T CB 1.279 70.435 68.868 0.480 0.000 0.943 541 T HN 0.520 nan 8.240 nan 0.000 0.444 542 S N 2.357 118.219 115.700 0.270 0.000 2.502 542 S HA 0.656 5.126 4.470 0.001 0.000 0.304 542 S C -0.930 173.882 174.600 0.352 0.000 1.097 542 S CA -0.752 57.581 58.200 0.221 0.000 1.045 542 S CB 0.512 63.912 63.200 0.333 0.000 1.019 542 S HN 0.448 nan 8.310 nan 0.000 0.481 543 F N 2.595 122.556 119.950 0.018 0.000 2.394 543 F HA 0.579 5.107 4.527 0.001 0.000 0.340 543 F C -0.154 175.565 175.800 -0.135 0.000 1.105 543 F CA -1.733 56.169 58.000 -0.165 0.000 1.124 543 F CB 0.195 38.971 39.000 -0.372 0.000 1.145 543 F HN 0.480 nan 8.300 nan 0.000 0.505 544 F N 4.005 123.836 119.950 -0.198 0.000 2.569 544 F HA 0.533 5.061 4.527 0.001 0.000 0.312 544 F C -0.735 174.480 175.800 -0.976 0.000 1.109 544 F CA -0.543 57.254 58.000 -0.339 0.000 0.919 544 F CB 1.472 40.474 39.000 0.004 0.000 1.211 544 F HN 0.645 nan 8.300 nan 0.000 0.446 545 N N 1.516 119.629 118.700 -0.979 0.000 3.439 545 N HA 0.219 4.960 4.740 0.001 0.000 0.313 545 N C -0.179 174.899 175.510 -0.719 0.000 1.598 545 N CA -0.708 51.485 53.050 -1.427 0.000 0.830 545 N CB 0.373 38.214 38.487 -1.077 0.000 1.849 545 N HN 0.364 nan 8.380 nan 0.000 0.598 546 E N 0.018 120.041 120.200 -0.294 0.000 2.267 546 E HA -0.129 4.222 4.350 0.001 0.000 0.197 546 E C 1.165 177.690 176.600 -0.125 0.000 0.998 546 E CA 0.796 57.198 56.400 0.003 0.000 0.830 546 E CB -0.228 29.532 29.700 0.100 0.000 0.751 546 E HN 0.468 nan 8.360 nan 0.000 0.491 547 R N 0.429 120.783 120.500 -0.242 0.000 2.200 547 R HA -0.093 4.248 4.340 0.001 0.000 0.234 547 R C 1.110 177.232 176.300 -0.297 0.000 1.127 547 R CA 1.180 57.141 56.100 -0.232 0.000 0.989 547 R CB -0.223 29.936 30.300 -0.236 0.000 0.869 547 R HN 0.218 nan 8.270 nan 0.000 0.459 548 N N -0.011 118.379 118.700 -0.516 0.000 2.235 548 N HA 0.017 4.758 4.740 0.001 0.000 0.209 548 N C 1.014 176.306 175.510 -0.364 0.000 1.122 548 N CA -0.249 52.382 53.050 -0.699 0.000 0.845 548 N CB 0.335 37.887 38.487 -1.559 0.000 1.004 548 N HN 0.050 nan 8.380 nan 0.000 0.499 549 I N 2.212 122.722 120.570 -0.100 0.000 2.335 549 I HA -0.286 3.884 4.170 0.001 0.000 0.251 549 I C 1.369 177.530 176.117 0.074 0.000 1.129 549 I CA 1.503 62.872 61.300 0.116 0.000 1.402 549 I CB -0.363 37.706 38.000 0.114 0.000 1.069 549 I HN 0.236 nan 8.210 nan 0.000 0.424 550 N N 0.741 119.441 118.700 0.001 0.000 2.192 550 N HA -0.244 4.496 4.740 0.001 0.000 0.188 550 N C 1.883 177.401 175.510 0.014 0.000 1.013 550 N CA 2.024 55.073 53.050 -0.002 0.000 0.863 550 N CB -0.696 37.774 38.487 -0.029 0.000 0.990 550 N HN 0.539 nan 8.380 nan 0.000 0.430 551 I N -0.235 120.353 120.570 0.029 0.000 3.928 551 I HA 0.066 4.237 4.170 0.001 0.000 0.335 551 I C 0.776 176.969 176.117 0.127 0.000 1.325 551 I CA 0.096 61.426 61.300 0.050 0.000 1.107 551 I CB -0.060 37.946 38.000 0.009 0.000 1.014 551 I HN 0.134 nan 8.210 nan 0.000 0.400 552 T N 1.420 116.092 114.554 0.197 0.000 2.607 552 T HA -0.233 4.118 4.350 0.001 0.000 0.267 552 T C 1.801 176.509 174.700 0.014 0.000 1.049 552 T CA 1.749 63.965 62.100 0.193 0.000 1.162 552 T CB -0.090 68.875 68.868 0.160 0.000 0.863 552 T HN 0.385 nan 8.240 nan 0.000 0.424 553 K N 0.848 121.239 120.400 -0.015 0.000 2.057 553 K HA -0.097 4.224 4.320 0.001 0.000 0.207 553 K C 2.127 178.704 176.600 -0.039 0.000 1.049 553 K CA 1.388 57.648 56.287 -0.044 0.000 0.931 553 K CB -0.210 32.267 32.500 -0.039 0.000 0.714 553 K HN 0.277 nan 8.250 nan 0.000 0.440 554 D N 1.237 121.623 120.400 -0.023 0.000 2.117 554 D HA -0.140 4.501 4.640 0.001 0.000 0.197 554 D C 1.884 178.149 176.300 -0.058 0.000 0.987 554 D CA 0.777 54.761 54.000 -0.027 0.000 0.829 554 D CB -0.215 40.577 40.800 -0.013 0.000 0.961 554 D HN 0.004 nan 8.370 nan 0.000 0.460 555 L N 0.815 121.988 121.223 -0.084 0.000 2.046 555 L HA -0.102 4.238 4.340 0.001 0.000 0.208 555 L C 2.128 178.912 176.870 -0.143 0.000 1.077 555 L CA 1.241 55.982 54.840 -0.166 0.000 0.747 555 L CB -0.883 41.082 42.059 -0.157 0.000 0.896 555 L HN 0.005 nan 8.230 nan 0.000 0.432 556 L N -0.289 120.856 121.223 -0.131 0.000 1.989 556 L HA -0.234 4.106 4.340 0.001 0.000 0.211 556 L C 2.082 178.898 176.870 -0.089 0.000 1.071 556 L CA 2.106 56.864 54.840 -0.137 0.000 0.749 556 L CB -1.113 40.864 42.059 -0.138 0.000 0.890 556 L HN 0.308 nan 8.230 nan 0.000 0.431 557 D N -0.577 119.785 120.400 -0.062 0.000 2.144 557 D HA -0.205 4.435 4.640 0.001 0.000 0.199 557 D C 2.290 178.575 176.300 -0.024 0.000 0.984 557 D CA 1.580 55.557 54.000 -0.037 0.000 0.834 557 D CB -0.286 40.501 40.800 -0.023 0.000 0.955 557 D HN 0.448 nan 8.370 nan 0.000 0.465 558 L N 0.274 121.483 121.223 -0.023 0.000 2.017 558 L HA -0.151 4.190 4.340 0.001 0.000 0.208 558 L C 2.223 179.099 176.870 0.010 0.000 1.073 558 L CA 1.034 55.880 54.840 0.009 0.000 0.745 558 L CB -0.140 41.937 42.059 0.029 0.000 0.894 558 L HN 0.019 nan 8.230 nan 0.000 0.432 559 L N -1.133 120.076 121.223 -0.022 0.000 2.083 559 L HA -0.210 4.131 4.340 0.001 0.000 0.209 559 L C 2.439 179.297 176.870 -0.021 0.000 1.083 559 L CA 0.914 55.743 54.840 -0.019 0.000 0.752 559 L CB -0.586 41.436 42.059 -0.062 0.000 0.899 559 L HN 0.155 nan 8.230 nan 0.000 0.433 560 V N 0.670 120.564 119.914 -0.034 0.000 2.307 560 V HA -0.259 3.861 4.120 0.001 0.000 0.245 560 V C 2.450 178.537 176.094 -0.011 0.000 1.045 560 V CA 2.133 64.416 62.300 -0.028 0.000 1.024 560 V CB -0.715 31.088 31.823 -0.034 0.000 0.651 560 V HN 0.643 nan 8.190 nan 0.000 0.449 561 E N 1.616 121.814 120.200 -0.003 0.000 2.274 561 E HA -0.059 4.292 4.350 0.001 0.000 0.194 561 E C 1.783 178.391 176.600 0.013 0.000 0.996 561 E CA 1.190 57.593 56.400 0.006 0.000 0.840 561 E CB -0.292 29.414 29.700 0.010 0.000 0.772 561 E HN 0.518 nan 8.360 nan 0.000 0.491 562 A N 1.397 124.228 122.820 0.019 0.000 2.307 562 A HA 0.100 4.421 4.320 0.001 0.000 0.218 562 A C 0.262 177.858 177.584 0.020 0.000 1.228 562 A CA -0.017 52.037 52.037 0.027 0.000 0.857 562 A CB -0.411 18.617 19.000 0.047 0.000 0.897 562 A HN 0.217 nan 8.150 nan 0.000 0.495 563 K N -0.106 120.300 120.400 0.009 0.000 3.071 563 K HA -0.177 4.143 4.320 0.001 0.000 0.262 563 K C -0.305 176.299 176.600 0.006 0.000 0.977 563 K CA 0.860 57.149 56.287 0.004 0.000 0.721 563 K CB -1.257 31.246 32.500 0.006 0.000 1.293 563 K HN 0.575 nan 8.250 nan 0.000 0.475 564 Q N 0.749 120.553 119.800 0.006 0.000 2.180 564 Q HA 0.220 4.560 4.340 0.001 0.000 0.241 564 Q C 0.021 176.015 176.000 -0.009 0.000 0.970 564 Q CA -0.551 55.259 55.803 0.012 0.000 0.919 564 Q CB 0.851 29.607 28.738 0.030 0.000 1.222 564 Q HN 0.279 nan 8.270 nan 0.000 0.482 565 E N 0.363 120.562 120.200 -0.003 0.000 2.417 565 E HA 0.127 4.477 4.350 0.001 0.000 0.261 565 E C -1.054 175.506 176.600 -0.068 0.000 1.000 565 E CA -0.025 56.361 56.400 -0.023 0.000 0.919 565 E CB 0.543 30.244 29.700 0.001 0.000 0.955 565 E HN 0.141 nan 8.360 nan 0.000 0.455 566 V N 7.374 127.225 119.914 -0.105 0.000 2.357 566 V HA 0.266 4.386 4.120 0.001 0.000 0.284 566 V C -2.083 173.865 176.094 -0.244 0.000 1.018 566 V CA -1.780 60.406 62.300 -0.190 0.000 0.841 566 V CB 1.264 32.985 31.823 -0.170 0.000 0.991 566 V HN 0.752 nan 8.190 nan 0.000 0.437 567 P HA 0.120 nan 4.420 nan 0.000 0.268 567 P C 1.053 178.047 177.300 -0.510 0.000 1.204 567 P CA 0.174 62.974 63.100 -0.499 0.000 0.768 567 P CB 0.877 31.971 31.700 -1.011 0.000 0.842 568 S N 3.060 118.606 115.700 -0.256 0.000 2.387 568 S HA -0.145 4.325 4.470 0.001 0.000 0.230 568 S C 1.498 176.020 174.600 -0.130 0.000 1.035 568 S CA 1.334 59.449 58.200 -0.142 0.000 1.014 568 S CB -0.628 62.551 63.200 -0.035 0.000 0.836 568 S HN 0.705 nan 8.310 nan 0.000 0.466 569 W N 0.678 121.925 121.300 -0.090 0.000 2.374 569 W HA -0.031 4.630 4.660 0.001 0.000 0.288 569 W C 1.695 178.136 176.519 -0.130 0.000 1.218 569 W CA 0.475 57.741 57.345 -0.131 0.000 1.245 569 W CB -1.006 28.335 29.460 -0.197 0.000 1.126 569 W HN 0.366 nan 8.180 nan 0.000 0.545 570 L N 1.818 122.620 121.223 -0.700 0.000 2.072 570 L HA -0.081 4.260 4.340 0.001 0.000 0.205 570 L C 2.771 179.462 176.870 -0.298 0.000 1.079 570 L CA 2.603 57.050 54.840 -0.656 0.000 0.752 570 L CB -1.163 40.203 42.059 -1.153 0.000 0.906 570 L HN 0.070 nan 8.230 nan 0.000 0.436 571 E N -0.758 119.276 120.200 -0.277 0.000 2.085 571 E HA -0.245 4.106 4.350 0.001 0.000 0.194 571 E C 1.786 178.350 176.600 -0.060 0.000 0.994 571 E CA 1.524 57.834 56.400 -0.151 0.000 0.801 571 E CB -0.050 29.571 29.700 -0.132 0.000 0.743 571 E HN 0.532 nan 8.360 nan 0.000 0.453 572 N N -0.201 118.486 118.700 -0.022 0.000 2.300 572 N HA -0.065 4.675 4.740 0.001 0.000 0.179 572 N C 1.747 177.328 175.510 0.117 0.000 1.016 572 N CA 0.980 54.069 53.050 0.064 0.000 0.876 572 N CB -0.095 38.429 38.487 0.061 0.000 0.979 572 N HN 0.300 nan 8.380 nan 0.000 0.432 573 M N 0.364 119.994 119.600 0.051 0.000 2.254 573 M HA -0.008 4.473 4.480 0.001 0.000 0.265 573 M C 2.085 178.197 176.300 -0.312 0.000 1.066 573 M CA 0.875 56.163 55.300 -0.020 0.000 1.123 573 M CB -0.015 32.655 32.600 0.116 0.000 1.388 573 M HN 0.101 nan 8.290 nan 0.000 0.425 574 A N -0.753 121.930 122.820 -0.228 0.000 1.930 574 A HA -0.020 4.300 4.320 0.001 0.000 0.217 574 A C 0.042 177.408 177.584 -0.363 0.000 1.175 574 A CA 1.145 53.005 52.037 -0.295 0.000 0.627 574 A CB -0.055 18.857 19.000 -0.147 0.000 0.815 574 A HN 0.521 nan 8.150 nan 0.000 0.443 575 Y N 0.000 120.302 120.300 0.003 0.000 2.660 575 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 575 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 575 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 575 Y HN 0.000 nan 8.280 nan 0.000 0.758