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 2ckg_1_A DATA FIRST_RESID 419 DATA SEQUENCE EFPEITEEME KEIKNVFRNG NQDEVLSEAF RLTITRKDIQ TLNHLNWLND DATA SEQUENCE EIINFYMNML MERSKEKGLP SVHAFNTFFF TKLKTAGYQA VKRWTKKVDV DATA SEQUENCE FSVDILLVPI HLGVHWCLAV VDFRKKNITY YDSMGGINNE ACRILLQYLK DATA SEQUENCE QESIDKKRKE FDTNGWQLFS KKSQIPQQMN GSDCGMFACK YADCITKDRP DATA SEQUENCE INFTQQHMPY FRKRMVWEIL HRKLL 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 419 E HA 0.000 nan 4.350 nan 0.000 0.291 419 E C 0.000 176.223 176.600 -0.628 0.000 1.382 419 E CA 0.000 56.190 56.400 -0.350 0.000 0.976 419 E CB 0.000 29.559 29.700 -0.235 0.000 0.812 420 F N 2.300 122.181 119.950 -0.115 0.000 2.615 420 F HA 0.364 4.875 4.527 -0.026 0.000 0.312 420 F C -2.009 173.768 175.800 -0.038 0.000 1.119 420 F CA -1.372 56.570 58.000 -0.097 0.000 0.979 420 F CB 1.529 40.322 39.000 -0.345 0.000 1.266 420 F HN 0.137 nan 8.300 nan 0.000 0.444 421 P HA 0.046 nan 4.420 nan 0.000 0.265 421 P C -0.473 176.916 177.300 0.148 0.000 1.193 421 P CA -0.068 63.109 63.100 0.130 0.000 0.765 421 P CB 0.677 32.435 31.700 0.096 0.000 0.823 422 E N 1.899 122.125 120.200 0.043 0.000 2.366 422 E HA 0.217 4.552 4.350 -0.026 0.000 0.266 422 E C -0.472 176.097 176.600 -0.051 0.000 1.051 422 E CA -0.524 55.891 56.400 0.025 0.000 0.884 422 E CB 0.441 30.130 29.700 -0.017 0.000 1.006 422 E HN 0.350 nan 8.360 nan 0.000 0.417 423 I N 4.311 124.861 120.570 -0.033 0.000 2.306 423 I HA 0.098 4.253 4.170 -0.026 0.000 0.288 423 I C 0.867 176.916 176.117 -0.115 0.000 1.036 423 I CA -0.543 60.663 61.300 -0.157 0.000 1.221 423 I CB 0.894 38.828 38.000 -0.111 0.000 1.385 423 I HN 0.550 nan 8.210 nan 0.000 0.472 424 T N 0.930 115.395 114.554 -0.149 0.000 2.689 424 T HA 0.173 4.507 4.350 -0.026 0.000 0.308 424 T C 1.061 175.729 174.700 -0.052 0.000 1.021 424 T CA -0.308 61.742 62.100 -0.083 0.000 0.973 424 T CB 1.072 69.892 68.868 -0.080 0.000 1.113 424 T HN 0.590 nan 8.240 nan 0.000 0.522 425 E N 0.290 120.476 120.200 -0.023 0.000 2.021 425 E HA -0.175 4.160 4.350 -0.026 0.000 0.200 425 E C 1.267 177.877 176.600 0.016 0.000 1.015 425 E CA 1.813 58.212 56.400 -0.001 0.000 0.824 425 E CB -0.156 29.546 29.700 0.003 0.000 0.762 425 E HN 0.872 nan 8.360 nan 0.000 0.454 426 E N -2.318 117.900 120.200 0.031 0.000 3.696 426 E HA -0.327 4.008 4.350 -0.026 0.000 0.237 426 E C 1.437 178.087 176.600 0.083 0.000 1.177 426 E CA 1.783 58.209 56.400 0.043 0.000 2.065 426 E CB -1.254 28.456 29.700 0.018 0.000 1.764 426 E HN 0.106 nan 8.360 nan 0.000 0.383 427 M N 0.736 120.360 119.600 0.040 0.000 2.175 427 M HA -0.093 4.372 4.480 -0.026 0.000 0.264 427 M C 1.843 178.218 176.300 0.125 0.000 1.063 427 M CA 1.485 56.838 55.300 0.088 0.000 1.119 427 M CB -0.201 32.183 32.600 -0.360 0.000 1.377 427 M HN 0.203 nan 8.290 nan 0.000 0.415 428 E N 0.630 120.855 120.200 0.041 0.000 2.153 428 E HA -0.195 4.140 4.350 -0.026 0.000 0.194 428 E C 1.869 178.502 176.600 0.054 0.000 0.988 428 E CA 1.026 57.453 56.400 0.044 0.000 0.811 428 E CB -0.335 29.382 29.700 0.029 0.000 0.746 428 E HN 0.533 nan 8.360 nan 0.000 0.466 429 K N 1.196 121.631 120.400 0.059 0.000 2.057 429 K HA -0.160 4.145 4.320 -0.026 0.000 0.206 429 K C 1.980 178.609 176.600 0.047 0.000 1.050 429 K CA 1.204 57.521 56.287 0.050 0.000 0.935 429 K CB 0.106 32.635 32.500 0.047 0.000 0.715 429 K HN 0.044 nan 8.250 nan 0.000 0.439 430 E N 0.304 120.559 120.200 0.092 0.000 2.110 430 E HA -0.171 4.164 4.350 -0.026 0.000 0.193 430 E C 1.978 178.571 176.600 -0.012 0.000 0.988 430 E CA 1.235 57.679 56.400 0.073 0.000 0.804 430 E CB -0.007 29.808 29.700 0.192 0.000 0.745 430 E HN 0.321 nan 8.360 nan 0.000 0.458 431 I N 0.998 121.572 120.570 0.007 0.000 2.133 431 I HA -0.254 3.900 4.170 -0.026 0.000 0.238 431 I C 2.600 178.556 176.117 -0.268 0.000 1.074 431 I CA 0.858 62.055 61.300 -0.172 0.000 1.342 431 I CB -0.256 37.687 38.000 -0.095 0.000 1.053 431 I HN -0.011 nan 8.210 nan 0.000 0.404 432 K N 1.365 121.730 120.400 -0.059 0.000 2.059 432 K HA -0.297 4.008 4.320 -0.026 0.000 0.212 432 K C 1.819 178.431 176.600 0.019 0.000 1.050 432 K CA 2.411 58.725 56.287 0.046 0.000 0.927 432 K CB -0.620 31.918 32.500 0.063 0.000 0.714 432 K HN 0.274 nan 8.250 nan 0.000 0.447 433 N N 0.280 118.966 118.700 -0.024 0.000 2.104 433 N HA -0.162 4.562 4.740 -0.026 0.000 0.190 433 N C 1.705 177.187 175.510 -0.046 0.000 1.024 433 N CA 2.046 55.082 53.050 -0.023 0.000 0.853 433 N CB -0.016 38.453 38.487 -0.030 0.000 1.008 433 N HN 0.131 nan 8.380 nan 0.000 0.424 434 V N -2.683 117.153 119.914 -0.130 0.000 3.129 434 V HA 0.117 4.222 4.120 -0.026 0.000 0.259 434 V C 1.419 177.472 176.094 -0.069 0.000 1.116 434 V CA 0.922 63.133 62.300 -0.149 0.000 1.127 434 V CB -0.960 30.722 31.823 -0.235 0.000 0.742 434 V HN 0.043 nan 8.190 nan 0.000 0.474 435 F N 1.143 121.068 119.950 -0.041 0.000 2.558 435 F HA 0.318 4.830 4.527 -0.026 0.000 0.298 435 F C 1.691 177.474 175.800 -0.029 0.000 1.119 435 F CA -0.440 57.529 58.000 -0.050 0.000 1.451 435 F CB -0.723 38.229 39.000 -0.079 0.000 1.091 435 F HN 0.140 nan 8.300 nan 0.000 0.563 436 R N 1.269 121.860 120.500 0.151 0.000 2.756 436 R HA -0.025 4.300 4.340 -0.026 0.000 0.264 436 R C 0.314 176.657 176.300 0.071 0.000 1.026 436 R CA -0.010 56.144 56.100 0.091 0.000 1.121 436 R CB -0.032 30.299 30.300 0.051 0.000 0.999 436 R HN 0.284 nan 8.270 nan 0.000 0.449 437 N N -0.043 118.690 118.700 0.056 0.000 2.492 437 N HA 0.365 5.090 4.740 -0.026 0.000 0.262 437 N C 0.159 175.686 175.510 0.027 0.000 1.202 437 N CA 0.152 53.227 53.050 0.042 0.000 0.926 437 N CB 1.121 39.630 38.487 0.037 0.000 1.078 437 N HN 0.654 nan 8.380 nan 0.000 0.454 438 G N 0.465 109.277 108.800 0.021 0.000 2.392 438 G HA2 0.040 3.985 3.960 -0.026 0.000 0.260 438 G HA3 0.040 3.985 3.960 -0.026 0.000 0.260 438 G C -1.424 173.480 174.900 0.006 0.000 1.226 438 G CA -0.963 44.142 45.100 0.010 0.000 0.913 438 G HN 0.657 nan 8.290 nan 0.000 0.483 439 N N 1.434 120.133 118.700 -0.002 0.000 2.411 439 N HA 0.042 4.767 4.740 -0.026 0.000 0.282 439 N C 1.641 177.148 175.510 -0.005 0.000 1.322 439 N CA 0.134 53.181 53.050 -0.005 0.000 0.943 439 N CB 0.804 39.283 38.487 -0.013 0.000 1.266 439 N HN 0.479 nan 8.380 nan 0.000 0.486 440 Q N 1.774 121.575 119.800 0.003 0.000 2.181 440 Q HA -0.148 4.176 4.340 -0.026 0.000 0.205 440 Q C 0.171 176.171 176.000 -0.001 0.000 0.980 440 Q CA 1.232 57.039 55.803 0.006 0.000 0.862 440 Q CB 0.158 28.905 28.738 0.014 0.000 0.905 440 Q HN 0.674 nan 8.270 nan 0.000 0.429 441 D N 0.792 121.190 120.400 -0.005 0.000 2.355 441 D HA -0.040 4.585 4.640 -0.026 0.000 0.218 441 D C 0.306 176.593 176.300 -0.022 0.000 1.004 441 D CA 0.122 54.117 54.000 -0.009 0.000 0.880 441 D CB 0.034 40.830 40.800 -0.006 0.000 0.911 441 D HN 0.325 nan 8.370 nan 0.000 0.528 442 E N 1.390 121.573 120.200 -0.027 0.000 2.585 442 E HA -0.001 4.334 4.350 -0.026 0.000 0.252 442 E C -0.473 176.093 176.600 -0.056 0.000 0.981 442 E CA -0.089 56.286 56.400 -0.041 0.000 0.943 442 E CB 0.712 30.386 29.700 -0.044 0.000 0.923 442 E HN -0.206 nan 8.360 nan 0.000 0.486 443 V N 7.618 127.495 119.914 -0.061 0.000 2.405 443 V HA -0.007 4.098 4.120 -0.026 0.000 0.264 443 V C 1.229 177.258 176.094 -0.107 0.000 1.048 443 V CA 0.141 62.395 62.300 -0.076 0.000 0.966 443 V CB 0.753 32.539 31.823 -0.062 0.000 1.015 443 V HN 0.757 nan 8.190 nan 0.000 0.477 444 L N 3.038 124.176 121.223 -0.143 0.000 2.354 444 L HA 0.248 4.572 4.340 -0.026 0.000 0.212 444 L C 0.949 177.689 176.870 -0.216 0.000 1.091 444 L CA 0.791 55.522 54.840 -0.182 0.000 0.828 444 L CB 0.402 42.340 42.059 -0.203 0.000 0.973 444 L HN 0.652 nan 8.230 nan 0.000 0.461 445 S N -0.607 114.958 115.700 -0.225 0.000 2.543 445 S HA 0.351 4.806 4.470 -0.026 0.000 0.273 445 S C -1.386 173.136 174.600 -0.131 0.000 1.152 445 S CA -0.609 57.455 58.200 -0.227 0.000 0.910 445 S CB 1.928 64.873 63.200 -0.425 0.000 1.105 445 S HN 0.172 nan 8.310 nan 0.000 0.465 446 E N 1.987 122.171 120.200 -0.027 0.000 2.278 446 E HA 0.734 5.069 4.350 -0.026 0.000 0.272 446 E C -1.294 175.297 176.600 -0.015 0.000 0.890 446 E CA -0.569 55.843 56.400 0.019 0.000 0.770 446 E CB 1.640 31.319 29.700 -0.036 0.000 1.212 446 E HN 0.839 nan 8.360 nan 0.000 0.415 447 A N 2.615 125.421 122.820 -0.023 0.000 2.549 447 A HA 0.417 4.722 4.320 -0.026 0.000 0.291 447 A C -0.689 176.665 177.584 -0.382 0.000 1.034 447 A CA -0.461 51.291 52.037 -0.475 0.000 0.655 447 A CB -0.064 18.270 19.000 -1.109 0.000 1.299 447 A HN 0.848 nan 8.150 nan 0.000 0.427 448 F N 0.180 120.065 119.950 -0.109 0.000 3.069 448 F HA -0.272 4.240 4.527 -0.025 0.000 0.285 448 F C 1.476 177.239 175.800 -0.062 0.000 0.827 448 F CA 1.043 58.965 58.000 -0.130 0.000 1.108 448 F CB -1.195 37.655 39.000 -0.250 0.000 1.252 448 F HN 0.833 nan 8.300 nan 0.000 0.483 449 R N -2.321 118.229 120.500 0.084 0.000 3.584 449 R HA -0.141 4.184 4.340 -0.026 0.000 0.488 449 R C -0.136 176.223 176.300 0.097 0.000 0.869 449 R CA 1.195 57.335 56.100 0.068 0.000 1.325 449 R CB -1.646 28.689 30.300 0.058 0.000 2.015 449 R HN 0.511 nan 8.270 nan 0.000 0.489 450 L N -0.013 121.304 121.223 0.158 0.000 2.304 450 L HA 0.611 4.935 4.340 -0.026 0.000 0.268 450 L C 0.442 177.438 176.870 0.210 0.000 1.010 450 L CA -0.683 54.292 54.840 0.226 0.000 0.813 450 L CB 2.101 44.388 42.059 0.380 0.000 1.315 450 L HN -0.195 nan 8.230 nan 0.000 0.445 451 T N 1.924 116.578 114.554 0.168 0.000 2.881 451 T HA 0.540 4.875 4.350 -0.026 0.000 0.290 451 T C -0.778 173.922 174.700 -0.000 0.000 1.000 451 T CA -0.345 61.799 62.100 0.073 0.000 0.978 451 T CB 1.495 70.382 68.868 0.032 0.000 0.997 451 T HN 0.140 nan 8.240 nan 0.000 0.443 452 I N 4.503 124.979 120.570 -0.156 0.000 2.330 452 I HA 0.343 4.497 4.170 -0.026 0.000 0.289 452 I C 1.163 177.184 176.117 -0.161 0.000 1.001 452 I CA -0.568 60.593 61.300 -0.232 0.000 1.193 452 I CB 1.050 38.743 38.000 -0.512 0.000 1.345 452 I HN 0.734 nan 8.210 nan 0.000 0.461 453 T N 2.630 117.127 114.554 -0.094 0.000 2.910 453 T HA 0.420 4.755 4.350 -0.026 0.000 0.279 453 T C 1.213 175.875 174.700 -0.063 0.000 0.989 453 T CA -0.637 61.421 62.100 -0.070 0.000 0.968 453 T CB 1.709 70.558 68.868 -0.031 0.000 1.135 453 T HN 0.549 nan 8.240 nan 0.000 0.562 454 R N 0.108 120.581 120.500 -0.045 0.000 2.127 454 R HA -0.062 4.262 4.340 -0.026 0.000 0.238 454 R C 2.374 178.683 176.300 0.015 0.000 1.134 454 R CA 1.516 57.603 56.100 -0.022 0.000 0.975 454 R CB -0.198 30.094 30.300 -0.013 0.000 0.865 454 R HN 0.705 nan 8.270 nan 0.000 0.447 455 K N -0.179 120.230 120.400 0.015 0.000 2.167 455 K HA -0.100 4.205 4.320 -0.026 0.000 0.203 455 K C 0.942 177.567 176.600 0.042 0.000 1.052 455 K CA 1.385 57.693 56.287 0.035 0.000 0.956 455 K CB 0.193 32.713 32.500 0.033 0.000 0.735 455 K HN 0.193 nan 8.250 nan 0.000 0.451 456 D N 1.157 121.570 120.400 0.022 0.000 2.123 456 D HA -0.139 4.485 4.640 -0.026 0.000 0.200 456 D C 1.923 178.238 176.300 0.025 0.000 0.976 456 D CA 0.720 54.733 54.000 0.022 0.000 0.831 456 D CB 0.031 40.825 40.800 -0.010 0.000 0.974 456 D HN 0.155 nan 8.370 nan 0.000 0.469 457 I N 1.207 121.781 120.570 0.007 0.000 2.361 457 I HA -0.226 3.928 4.170 -0.026 0.000 0.251 457 I C 2.360 178.579 176.117 0.170 0.000 1.133 457 I CA 1.035 62.352 61.300 0.029 0.000 1.413 457 I CB -0.800 37.171 38.000 -0.047 0.000 1.073 457 I HN -0.003 nan 8.210 nan 0.000 0.424 458 Q N 0.788 120.682 119.800 0.157 0.000 2.291 458 Q HA -0.171 4.153 4.340 -0.026 0.000 0.206 458 Q C 2.031 178.079 176.000 0.080 0.000 0.976 458 Q CA 2.040 57.938 55.803 0.158 0.000 0.875 458 Q CB -0.395 28.404 28.738 0.103 0.000 0.927 458 Q HN 0.617 nan 8.270 nan 0.000 0.450 459 T N -2.679 111.929 114.554 0.090 0.000 3.113 459 T HA -0.018 4.317 4.350 -0.026 0.000 0.263 459 T C 1.482 176.218 174.700 0.061 0.000 1.143 459 T CA 0.552 62.706 62.100 0.089 0.000 1.090 459 T CB -0.123 68.811 68.868 0.110 0.000 0.922 459 T HN 0.306 nan 8.240 nan 0.000 0.521 460 L N 0.224 121.496 121.223 0.081 0.000 2.509 460 L HA 0.264 4.588 4.340 -0.026 0.000 0.222 460 L C 1.352 178.225 176.870 0.005 0.000 1.123 460 L CA -0.218 54.667 54.840 0.075 0.000 0.856 460 L CB -0.299 41.842 42.059 0.137 0.000 0.985 460 L HN 0.247 nan 8.230 nan 0.000 0.456 461 N N -0.323 118.263 118.700 -0.190 0.000 2.399 461 N HA -0.001 4.723 4.740 -0.026 0.000 0.250 461 N C 0.631 175.887 175.510 -0.423 0.000 1.272 461 N CA 0.181 52.762 53.050 -0.781 0.000 0.928 461 N CB 0.373 38.183 38.487 -1.129 0.000 1.158 461 N HN 0.146 nan 8.380 nan 0.000 0.463 462 H N -0.172 118.695 119.070 -0.339 0.000 1.452 462 H HA -0.279 4.262 4.556 -0.026 0.000 0.090 462 H C 0.119 175.374 175.328 -0.121 0.000 0.977 462 H CA 2.051 57.990 56.048 -0.181 0.000 1.901 462 H CB -0.596 29.078 29.762 -0.148 0.000 2.257 462 H HN 0.426 nan 8.280 nan 0.000 0.961 463 L N 1.279 122.543 121.223 0.068 0.000 3.168 463 L HA 0.268 4.593 4.340 -0.026 0.000 0.277 463 L C -0.275 176.583 176.870 -0.019 0.000 1.308 463 L CA -0.470 54.355 54.840 -0.026 0.000 0.976 463 L CB 0.114 42.145 42.059 -0.047 0.000 1.383 463 L HN 0.309 nan 8.230 nan 0.000 0.572 464 N N 0.186 118.906 118.700 0.034 0.000 2.508 464 N HA 0.031 4.756 4.740 -0.026 0.000 0.264 464 N C -0.376 175.206 175.510 0.120 0.000 1.216 464 N CA -0.000 53.128 53.050 0.130 0.000 0.943 464 N CB 0.923 39.476 38.487 0.109 0.000 1.113 464 N HN 0.186 nan 8.380 nan 0.000 0.447 465 W N 2.851 124.199 121.300 0.080 0.000 2.308 465 W HA 0.111 4.755 4.660 -0.026 0.000 0.324 465 W C 0.353 176.931 176.519 0.099 0.000 1.387 465 W CA -0.305 57.109 57.345 0.115 0.000 1.250 465 W CB 0.359 29.909 29.460 0.150 0.000 1.257 465 W HN 0.200 nan 8.180 nan 0.000 0.554 466 L N 4.980 126.336 121.223 0.223 0.000 2.483 466 L HA -0.082 4.242 4.340 -0.026 0.000 0.275 466 L C 0.706 177.694 176.870 0.197 0.000 1.220 466 L CA 0.085 54.988 54.840 0.106 0.000 0.833 466 L CB -0.110 41.893 42.059 -0.092 0.000 1.102 466 L HN 0.472 nan 8.230 nan 0.000 0.490 467 N N 0.216 118.987 118.700 0.118 0.000 2.604 467 N HA 0.132 4.857 4.740 -0.026 0.000 0.297 467 N C -0.036 175.505 175.510 0.052 0.000 1.266 467 N CA -0.703 52.443 53.050 0.160 0.000 0.961 467 N CB 0.443 39.023 38.487 0.156 0.000 1.166 467 N HN 0.440 nan 8.380 nan 0.000 0.601 468 D N -0.779 119.681 120.400 0.100 0.000 2.183 468 D HA -0.064 4.560 4.640 -0.026 0.000 0.203 468 D C 1.181 177.487 176.300 0.010 0.000 0.969 468 D CA 0.844 54.838 54.000 -0.010 0.000 0.842 468 D CB 0.181 40.990 40.800 0.014 0.000 0.957 468 D HN 0.519 nan 8.370 nan 0.000 0.484 469 E N 0.524 120.780 120.200 0.094 0.000 2.051 469 E HA -0.128 4.207 4.350 -0.026 0.000 0.192 469 E C 2.211 178.875 176.600 0.108 0.000 0.991 469 E CA 0.572 57.048 56.400 0.127 0.000 0.799 469 E CB -0.037 29.736 29.700 0.122 0.000 0.748 469 E HN 0.296 nan 8.360 nan 0.000 0.449 470 I N 1.290 121.882 120.570 0.037 0.000 2.163 470 I HA -0.272 3.883 4.170 -0.026 0.000 0.243 470 I C 2.559 178.687 176.117 0.017 0.000 1.085 470 I CA 1.126 62.439 61.300 0.022 0.000 1.347 470 I CB -1.054 36.920 38.000 -0.042 0.000 1.044 470 I HN 0.100 nan 8.210 nan 0.000 0.408 471 I N 0.804 121.291 120.570 -0.139 0.000 2.142 471 I HA -0.309 3.846 4.170 -0.026 0.000 0.240 471 I C 2.320 178.380 176.117 -0.095 0.000 1.078 471 I CA 1.307 62.463 61.300 -0.240 0.000 1.343 471 I CB -0.656 36.965 38.000 -0.631 0.000 1.046 471 I HN 0.283 nan 8.210 nan 0.000 0.405 472 N N 0.991 119.652 118.700 -0.066 0.000 2.069 472 N HA -0.227 4.497 4.740 -0.026 0.000 0.191 472 N C 1.845 177.352 175.510 -0.005 0.000 1.031 472 N CA 1.519 54.556 53.050 -0.022 0.000 0.852 472 N CB -0.642 37.876 38.487 0.052 0.000 1.018 472 N HN 0.253 nan 8.380 nan 0.000 0.423 473 F N 0.755 120.708 119.950 0.005 0.000 2.095 473 F HA -0.258 4.254 4.527 -0.025 0.000 0.298 473 F C 2.453 178.252 175.800 -0.003 0.000 1.104 473 F CA 1.317 59.361 58.000 0.074 0.000 1.232 473 F CB -0.497 38.582 39.000 0.132 0.000 0.987 473 F HN 0.010 nan 8.300 nan 0.000 0.475 474 Y N 0.281 120.644 120.300 0.104 0.000 2.128 474 Y HA -0.324 4.210 4.550 -0.026 0.000 0.284 474 Y C 2.368 178.157 175.900 -0.186 0.000 1.154 474 Y CA 2.044 60.130 58.100 -0.023 0.000 1.149 474 Y CB -0.434 37.981 38.460 -0.075 0.000 0.976 474 Y HN 0.002 nan 8.280 nan 0.000 0.505 475 M N 0.214 119.710 119.600 -0.173 0.000 2.149 475 M HA -0.262 4.203 4.480 -0.026 0.000 0.261 475 M C 1.799 177.811 176.300 -0.479 0.000 1.064 475 M CA 1.422 56.547 55.300 -0.290 0.000 1.102 475 M CB -1.257 31.228 32.600 -0.191 0.000 1.369 475 M HN 0.433 nan 8.290 nan 0.000 0.408 476 N N 0.070 118.380 118.700 -0.650 0.000 2.188 476 N HA -0.065 4.659 4.740 -0.026 0.000 0.184 476 N C 1.740 176.549 175.510 -1.169 0.000 1.018 476 N CA 1.138 53.539 53.050 -1.081 0.000 0.858 476 N CB -0.065 37.387 38.487 -1.724 0.000 0.989 476 N HN 0.427 nan 8.380 nan 0.000 0.426 477 M N 0.706 119.772 119.600 -0.891 0.000 2.159 477 M HA -0.133 4.332 4.480 -0.026 0.000 0.263 477 M C 2.058 178.111 176.300 -0.412 0.000 1.063 477 M CA 1.265 56.286 55.300 -0.466 0.000 1.110 477 M CB -0.334 32.093 32.600 -0.289 0.000 1.374 477 M HN 0.113 nan 8.290 nan 0.000 0.411 478 L N -0.474 120.444 121.223 -0.508 0.000 2.093 478 L HA -0.197 4.128 4.340 -0.026 0.000 0.208 478 L C 2.679 179.387 176.870 -0.270 0.000 1.085 478 L CA 1.126 55.746 54.840 -0.366 0.000 0.755 478 L CB -0.636 41.210 42.059 -0.354 0.000 0.904 478 L HN 0.414 nan 8.230 nan 0.000 0.435 479 M N 0.173 119.577 119.600 -0.326 0.000 2.099 479 M HA -0.243 4.222 4.480 -0.026 0.000 0.262 479 M C 2.213 178.398 176.300 -0.193 0.000 1.067 479 M CA 1.866 57.011 55.300 -0.259 0.000 1.124 479 M CB -0.095 32.305 32.600 -0.334 0.000 1.353 479 M HN 0.185 nan 8.290 nan 0.000 0.410 480 E N 0.258 120.323 120.200 -0.226 0.000 2.085 480 E HA -0.288 4.046 4.350 -0.026 0.000 0.194 480 E C 2.199 178.762 176.600 -0.063 0.000 0.994 480 E CA 1.647 57.992 56.400 -0.092 0.000 0.801 480 E CB -0.184 29.520 29.700 0.008 0.000 0.743 480 E HN 0.529 nan 8.360 nan 0.000 0.453 481 R N 0.979 121.424 120.500 -0.091 0.000 2.092 481 R HA -0.079 4.246 4.340 -0.026 0.000 0.231 481 R C 1.119 177.390 176.300 -0.049 0.000 1.119 481 R CA 0.985 57.048 56.100 -0.061 0.000 0.970 481 R CB -0.333 29.921 30.300 -0.076 0.000 0.864 481 R HN 0.180 nan 8.270 nan 0.000 0.440 482 S N 0.091 115.752 115.700 -0.065 0.000 2.572 482 S HA -0.026 4.428 4.470 -0.026 0.000 0.267 482 S C 0.591 175.175 174.600 -0.027 0.000 1.361 482 S CA 0.609 58.785 58.200 -0.040 0.000 1.009 482 S CB 1.286 64.458 63.200 -0.047 0.000 0.888 482 S HN 0.574 nan 8.310 nan 0.000 0.553 483 K N -0.475 119.919 120.400 -0.011 0.000 3.459 483 K HA -0.253 4.052 4.320 -0.026 0.000 0.291 483 K C 0.060 176.658 176.600 -0.002 0.000 0.863 483 K CA 1.401 57.684 56.287 -0.006 0.000 1.269 483 K CB -2.316 30.177 32.500 -0.011 0.000 1.300 483 K HN 0.994 nan 8.250 nan 0.000 0.507 484 E N 2.036 122.234 120.200 -0.004 0.000 2.374 484 E HA 0.187 4.521 4.350 -0.026 0.000 0.260 484 E C -0.488 176.114 176.600 0.004 0.000 1.101 484 E CA -0.819 55.581 56.400 0.001 0.000 0.907 484 E CB 0.846 30.546 29.700 0.001 0.000 1.014 484 E HN 0.121 nan 8.360 nan 0.000 0.427 485 K N 0.501 120.904 120.400 0.006 0.000 2.401 485 K HA 0.167 4.471 4.320 -0.026 0.000 0.278 485 K C 0.755 177.360 176.600 0.009 0.000 1.018 485 K CA 1.342 57.634 56.287 0.008 0.000 0.981 485 K CB 0.262 32.767 32.500 0.008 0.000 0.933 485 K HN 0.814 nan 8.250 nan 0.000 0.477 486 G N 2.737 111.543 108.800 0.011 0.000 2.284 486 G HA2 -0.275 3.670 3.960 -0.026 0.000 0.247 486 G HA3 -0.275 3.670 3.960 -0.026 0.000 0.247 486 G C 0.054 174.963 174.900 0.014 0.000 1.012 486 G CA 0.295 45.403 45.100 0.013 0.000 0.618 486 G HN 0.487 nan 8.290 nan 0.000 0.521 487 L N 2.983 124.213 121.223 0.012 0.000 2.417 487 L HA 0.394 4.719 4.340 -0.026 0.000 0.268 487 L C -1.160 175.721 176.870 0.019 0.000 1.158 487 L CA -1.809 53.038 54.840 0.011 0.000 0.819 487 L CB 0.471 42.531 42.059 0.002 0.000 1.112 487 L HN 0.062 nan 8.230 nan 0.000 0.458 488 P HA 0.060 nan 4.420 nan 0.000 0.271 488 P C -0.755 176.565 177.300 0.034 0.000 1.218 488 P CA -0.433 62.691 63.100 0.040 0.000 0.780 488 P CB 0.889 32.620 31.700 0.051 0.000 0.901 489 S N 1.119 116.848 115.700 0.047 0.000 2.584 489 S HA 0.464 4.919 4.470 -0.026 0.000 0.273 489 S C -0.024 174.607 174.600 0.052 0.000 1.311 489 S CA -0.589 57.633 58.200 0.038 0.000 1.034 489 S CB 0.684 63.909 63.200 0.042 0.000 0.939 489 S HN 0.299 nan 8.310 nan 0.000 0.513 490 V N 2.466 122.395 119.914 0.024 0.000 2.760 490 V HA 0.413 4.518 4.120 -0.026 0.000 0.309 490 V C -1.070 175.032 176.094 0.013 0.000 1.077 490 V CA -0.729 61.580 62.300 0.015 0.000 0.910 490 V CB 1.808 33.604 31.823 -0.045 0.000 1.008 490 V HN 1.068 nan 8.190 nan 0.000 0.424 491 H N 3.072 122.084 119.070 -0.096 0.000 2.481 491 H HA 0.785 5.326 4.556 -0.025 0.000 0.333 491 H C -0.143 175.032 175.328 -0.256 0.000 1.066 491 H CA 0.040 55.960 56.048 -0.213 0.000 1.209 491 H CB 1.679 31.268 29.762 -0.288 0.000 1.445 491 H HN 0.887 nan 8.280 nan 0.000 0.488 492 A N 5.733 128.077 122.820 -0.793 0.000 2.260 492 A HA 0.400 4.704 4.320 -0.026 0.000 0.314 492 A C -0.925 176.189 177.584 -0.785 0.000 1.257 492 A CA -0.535 51.153 52.037 -0.582 0.000 0.871 492 A CB -0.296 18.462 19.000 -0.403 0.000 1.166 492 A HN 0.631 nan 8.150 nan 0.000 0.522 493 F N 2.608 122.335 119.950 -0.372 0.000 2.418 493 F HA 0.165 4.675 4.527 -0.028 0.000 0.341 493 F C 1.388 177.163 175.800 -0.042 0.000 1.120 493 F CA 0.117 57.973 58.000 -0.239 0.000 1.232 493 F CB 0.845 39.648 39.000 -0.328 0.000 1.175 493 F HN 0.731 nan 8.300 nan 0.000 0.569 494 N N 0.832 119.734 118.700 0.337 0.000 2.482 494 N HA -0.064 4.661 4.740 -0.026 0.000 0.260 494 N C 1.141 176.882 175.510 0.386 0.000 1.236 494 N CA 0.569 53.814 53.050 0.325 0.000 0.938 494 N CB 1.324 40.036 38.487 0.376 0.000 1.128 494 N HN 0.820 nan 8.380 nan 0.000 0.448 495 T N 0.941 115.584 114.554 0.149 0.000 2.751 495 T HA -0.211 4.124 4.350 -0.026 0.000 0.268 495 T C 1.534 176.306 174.700 0.120 0.000 1.045 495 T CA 1.442 63.588 62.100 0.076 0.000 1.142 495 T CB -0.737 68.054 68.868 -0.129 0.000 0.851 495 T HN 0.525 nan 8.240 nan 0.000 0.474 496 F N 0.277 120.514 119.950 0.479 0.000 2.558 496 F HA 0.260 4.771 4.527 -0.027 0.000 0.298 496 F C 1.948 177.973 175.800 0.375 0.000 1.119 496 F CA -0.439 57.841 58.000 0.466 0.000 1.451 496 F CB -0.800 38.509 39.000 0.515 0.000 1.091 496 F HN 0.129 nan 8.300 nan 0.000 0.563 497 F N 0.649 120.829 119.950 0.384 0.000 2.069 497 F HA -0.278 4.231 4.527 -0.030 0.000 0.298 497 F C 2.323 177.964 175.800 -0.265 0.000 1.113 497 F CA 1.496 59.364 58.000 -0.220 0.000 1.214 497 F CB -0.876 38.101 39.000 -0.038 0.000 0.978 497 F HN 0.022 nan 8.300 nan 0.000 0.474 498 F N 1.493 121.241 119.950 -0.336 0.000 2.134 498 F HA -0.163 4.348 4.527 -0.028 0.000 0.299 498 F C 2.569 178.172 175.800 -0.330 0.000 1.097 498 F CA 2.339 60.079 58.000 -0.434 0.000 1.264 498 F CB -0.925 38.027 39.000 -0.080 0.000 1.001 498 F HN 0.107 nan 8.300 nan 0.000 0.479 499 T N -2.005 112.523 114.554 -0.043 0.000 2.951 499 T HA -0.135 4.199 4.350 -0.026 0.000 0.268 499 T C 1.817 176.401 174.700 -0.193 0.000 1.073 499 T CA 1.254 63.307 62.100 -0.077 0.000 1.134 499 T CB -0.303 68.638 68.868 0.123 0.000 0.884 499 T HN 0.095 nan 8.240 nan 0.000 0.479 500 K N 0.945 121.214 120.400 -0.218 0.000 2.217 500 K HA 0.183 4.487 4.320 -0.026 0.000 0.202 500 K C 1.951 178.286 176.600 -0.443 0.000 1.051 500 K CA 0.475 56.609 56.287 -0.255 0.000 0.952 500 K CB -0.619 31.764 32.500 -0.195 0.000 0.736 500 K HN 0.341 nan 8.250 nan 0.000 0.453 501 L N 0.784 121.584 121.223 -0.704 0.000 2.068 501 L HA 0.046 4.371 4.340 -0.026 0.000 0.204 501 L C 2.080 178.616 176.870 -0.557 0.000 1.076 501 L CA 1.741 56.152 54.840 -0.714 0.000 0.753 501 L CB -0.563 40.869 42.059 -1.046 0.000 0.910 501 L HN 0.112 nan 8.230 nan 0.000 0.439 502 K N -0.949 119.029 120.400 -0.704 0.000 2.026 502 K HA -0.178 4.127 4.320 -0.026 0.000 0.208 502 K C 1.956 178.368 176.600 -0.314 0.000 1.048 502 K CA 1.988 57.935 56.287 -0.568 0.000 0.929 502 K CB -0.212 31.864 32.500 -0.707 0.000 0.713 502 K HN 0.627 nan 8.250 nan 0.000 0.439 503 T N -2.840 111.555 114.554 -0.265 0.000 3.014 503 T HA 0.150 4.485 4.350 -0.026 0.000 0.263 503 T C 1.567 176.188 174.700 -0.131 0.000 1.078 503 T CA 0.690 62.695 62.100 -0.159 0.000 1.135 503 T CB 0.368 69.167 68.868 -0.114 0.000 0.895 503 T HN 0.191 nan 8.240 nan 0.000 0.480 504 A N 0.217 122.943 122.820 -0.157 0.000 2.390 504 A HA 0.733 5.037 4.320 -0.026 0.000 0.225 504 A C 1.310 178.829 177.584 -0.107 0.000 1.232 504 A CA 0.447 52.416 52.037 -0.113 0.000 0.964 504 A CB -0.013 18.931 19.000 -0.092 0.000 1.064 504 A HN 1.402 nan 8.150 nan 0.000 0.525 505 G N -1.509 107.205 108.800 -0.144 0.000 2.685 505 G HA2 -0.237 3.708 3.960 -0.026 0.000 0.387 505 G HA3 -0.237 3.708 3.960 -0.026 0.000 0.387 505 G C 0.276 175.149 174.900 -0.045 0.000 1.324 505 G CA 0.124 45.176 45.100 -0.080 0.000 0.878 505 G HN 0.983 nan 8.290 nan 0.000 0.527 506 Y N 0.621 120.880 120.300 -0.067 0.000 2.224 506 Y HA -0.120 4.425 4.550 -0.008 0.000 0.289 506 Y C 3.036 178.937 175.900 0.001 0.000 1.146 506 Y CA 2.906 61.001 58.100 -0.008 0.000 1.182 506 Y CB -0.046 38.419 38.460 0.008 0.000 0.983 506 Y HN 0.493 nan 8.280 nan 0.000 0.524 507 Q N 0.003 119.745 119.800 -0.097 0.000 2.124 507 Q HA -0.128 4.197 4.340 -0.026 0.000 0.202 507 Q C 2.498 178.410 176.000 -0.148 0.000 0.977 507 Q CA 1.475 57.192 55.803 -0.144 0.000 0.850 507 Q CB -0.861 27.863 28.738 -0.023 0.000 0.901 507 Q HN 0.600 nan 8.270 nan 0.000 0.429 508 A N 0.480 123.228 122.820 -0.120 0.000 2.119 508 A HA -0.030 4.274 4.320 -0.026 0.000 0.217 508 A C 1.976 179.491 177.584 -0.115 0.000 1.153 508 A CA 1.419 53.412 52.037 -0.074 0.000 0.692 508 A CB -0.108 18.846 19.000 -0.075 0.000 0.799 508 A HN 0.270 nan 8.150 nan 0.000 0.458 509 V N -3.414 116.324 119.914 -0.294 0.000 3.612 509 V HA 0.154 4.259 4.120 -0.026 0.000 0.268 509 V C 1.818 177.846 176.094 -0.111 0.000 1.365 509 V CA 0.892 62.896 62.300 -0.494 0.000 1.044 509 V CB -0.453 30.909 31.823 -0.768 0.000 0.820 509 V HN 0.462 nan 8.190 nan 0.000 0.444 510 K N 1.550 121.761 120.400 -0.316 0.000 2.228 510 K HA -0.232 4.073 4.320 -0.026 0.000 0.205 510 K C 2.147 178.770 176.600 0.038 0.000 1.045 510 K CA 2.179 58.235 56.287 -0.385 0.000 0.931 510 K CB -0.220 31.828 32.500 -0.754 0.000 0.727 510 K HN 0.545 nan 8.250 nan 0.000 0.458 511 R N -0.454 120.141 120.500 0.158 0.000 2.066 511 R HA -0.113 4.211 4.340 -0.026 0.000 0.232 511 R C 1.923 178.438 176.300 0.358 0.000 1.131 511 R CA 1.754 58.003 56.100 0.249 0.000 0.955 511 R CB -0.457 30.014 30.300 0.285 0.000 0.851 511 R HN 0.299 nan 8.270 nan 0.000 0.432 512 W N 1.118 122.502 121.300 0.141 0.000 2.480 512 W HA -0.083 4.563 4.660 -0.023 0.000 0.257 512 W C 1.197 177.821 176.519 0.176 0.000 1.235 512 W CA 1.313 58.773 57.345 0.191 0.000 1.218 512 W CB -0.593 29.058 29.460 0.320 0.000 1.131 512 W HN 0.133 nan 8.180 nan 0.000 0.606 513 T N -2.152 112.630 114.554 0.381 0.000 3.266 513 T HA 0.204 4.538 4.350 -0.026 0.000 0.278 513 T C 0.352 175.130 174.700 0.129 0.000 1.010 513 T CA -0.744 61.494 62.100 0.230 0.000 0.909 513 T CB -0.453 68.575 68.868 0.266 0.000 1.122 513 T HN 0.038 nan 8.240 nan 0.000 0.536 514 K N 1.475 121.949 120.400 0.123 0.000 2.355 514 K HA 0.331 4.635 4.320 -0.026 0.000 0.270 514 K C 0.202 176.827 176.600 0.041 0.000 1.003 514 K CA -0.853 55.478 56.287 0.074 0.000 0.957 514 K CB 0.447 32.988 32.500 0.068 0.000 0.939 514 K HN -0.225 nan 8.250 nan 0.000 0.482 515 K N -1.665 118.749 120.400 0.024 0.000 3.495 515 K HA -0.160 4.144 4.320 -0.026 0.000 0.315 515 K C -0.549 176.034 176.600 -0.029 0.000 1.301 515 K CA 0.963 57.252 56.287 0.003 0.000 0.985 515 K CB -2.229 30.274 32.500 0.005 0.000 1.244 515 K HN 0.502 nan 8.250 nan 0.000 0.433 516 V N 1.913 121.796 119.914 -0.051 0.000 2.407 516 V HA 0.192 4.296 4.120 -0.026 0.000 0.291 516 V C -0.303 175.714 176.094 -0.128 0.000 1.018 516 V CA -0.995 61.215 62.300 -0.151 0.000 0.842 516 V CB 1.912 33.535 31.823 -0.333 0.000 0.996 516 V HN 0.073 nan 8.190 nan 0.000 0.426 517 D N 4.243 124.575 120.400 -0.114 0.000 2.468 517 D HA 0.139 4.764 4.640 -0.026 0.000 0.218 517 D C 0.826 177.031 176.300 -0.158 0.000 1.155 517 D CA 0.027 53.987 54.000 -0.066 0.000 0.924 517 D CB 1.589 42.390 40.800 0.001 0.000 1.029 517 D HN 0.224 nan 8.370 nan 0.000 0.515 518 V N 3.852 123.608 119.914 -0.263 0.000 2.688 518 V HA -0.191 3.913 4.120 -0.026 0.000 0.256 518 V C 1.449 177.304 176.094 -0.397 0.000 1.084 518 V CA 1.476 63.577 62.300 -0.332 0.000 1.103 518 V CB -0.622 31.043 31.823 -0.263 0.000 0.688 518 V HN 0.537 nan 8.190 nan 0.000 0.480 519 F N 0.082 119.963 119.950 -0.114 0.000 2.780 519 F HA -0.001 4.526 4.527 -0.001 0.000 0.299 519 F C 2.282 177.893 175.800 -0.314 0.000 1.146 519 F CA 0.792 58.583 58.000 -0.349 0.000 1.428 519 F CB -0.217 38.652 39.000 -0.218 0.000 1.115 519 F HN 0.305 nan 8.300 nan 0.000 0.583 520 S N -0.715 114.954 115.700 -0.052 0.000 2.556 520 S HA 0.193 4.648 4.470 -0.026 0.000 0.216 520 S C 0.411 175.004 174.600 -0.011 0.000 0.970 520 S CA -0.020 58.165 58.200 -0.025 0.000 0.912 520 S CB -1.029 62.167 63.200 -0.007 0.000 0.790 520 S HN 0.040 nan 8.310 nan 0.000 0.504 521 V N -1.424 118.493 119.914 0.005 0.000 3.093 521 V HA 0.574 4.679 4.120 -0.026 0.000 0.320 521 V C 0.416 176.642 176.094 0.220 0.000 1.093 521 V CA -0.752 61.604 62.300 0.095 0.000 1.016 521 V CB 1.099 32.986 31.823 0.108 0.000 1.096 521 V HN -0.011 nan 8.190 nan 0.000 0.452 522 D N 0.269 120.809 120.400 0.234 0.000 2.240 522 D HA 0.293 4.917 4.640 -0.026 0.000 0.206 522 D C 0.362 176.892 176.300 0.383 0.000 0.963 522 D CA 1.442 55.626 54.000 0.306 0.000 0.863 522 D CB 0.488 41.393 40.800 0.174 0.000 0.973 522 D HN 0.532 nan 8.370 nan 0.000 0.501 523 I N 1.105 121.840 120.570 0.275 0.000 2.569 523 I HA 0.232 4.387 4.170 -0.026 0.000 0.290 523 I C -0.956 175.262 176.117 0.169 0.000 1.088 523 I CA -0.605 60.801 61.300 0.177 0.000 1.047 523 I CB 2.764 40.819 38.000 0.092 0.000 1.237 523 I HN -0.338 nan 8.210 nan 0.000 0.421 524 L N 6.646 127.952 121.223 0.138 0.000 2.313 524 L HA 0.564 4.889 4.340 -0.026 0.000 0.283 524 L C -0.768 176.174 176.870 0.120 0.000 1.013 524 L CA -0.671 54.266 54.840 0.161 0.000 0.816 524 L CB 1.537 43.760 42.059 0.273 0.000 1.236 524 L HN 0.365 nan 8.230 nan 0.000 0.419 525 L N 4.368 125.633 121.223 0.071 0.000 2.282 525 L HA 0.515 4.840 4.340 -0.026 0.000 0.288 525 L C -0.514 176.443 176.870 0.144 0.000 1.033 525 L CA -0.682 54.191 54.840 0.054 0.000 0.807 525 L CB 1.873 43.907 42.059 -0.041 0.000 1.209 525 L HN 0.302 nan 8.230 nan 0.000 0.423 526 V N 4.601 124.598 119.914 0.139 0.000 2.340 526 V HA 0.280 4.385 4.120 -0.026 0.000 0.277 526 V C -2.207 173.949 176.094 0.102 0.000 1.017 526 V CA -1.528 60.876 62.300 0.174 0.000 0.820 526 V CB 1.441 33.358 31.823 0.158 0.000 1.028 526 V HN 0.571 nan 8.190 nan 0.000 0.436 527 P HA 0.314 nan 4.420 nan 0.000 0.276 527 P C -0.817 176.607 177.300 0.206 0.000 1.230 527 P CA -0.069 63.112 63.100 0.135 0.000 0.776 527 P CB 1.090 32.837 31.700 0.078 0.000 0.888 528 I N 3.770 124.450 120.570 0.182 0.000 2.382 528 I HA 0.196 4.350 4.170 -0.026 0.000 0.286 528 I C 0.188 176.370 176.117 0.109 0.000 1.002 528 I CA -0.613 60.691 61.300 0.007 0.000 1.135 528 I CB 0.642 38.528 38.000 -0.191 0.000 1.288 528 I HN 0.407 nan 8.210 nan 0.000 0.448 529 H N 7.455 126.450 119.070 -0.124 0.000 2.685 529 H HA 0.497 5.038 4.556 -0.026 0.000 0.286 529 H C -0.963 174.210 175.328 -0.259 0.000 1.102 529 H CA -0.424 55.285 56.048 -0.565 0.000 1.254 529 H CB 0.676 30.006 29.762 -0.721 0.000 1.397 529 H HN 0.416 nan 8.280 nan 0.000 0.473 530 L N 5.588 126.730 121.223 -0.136 0.000 2.297 530 L HA 0.361 4.686 4.340 -0.026 0.000 0.277 530 L C 1.249 178.032 176.870 -0.145 0.000 1.040 530 L CA 0.050 54.849 54.840 -0.070 0.000 0.867 530 L CB 0.870 42.983 42.059 0.090 0.000 1.244 530 L HN 0.939 nan 8.230 nan 0.000 0.433 531 G N 1.890 110.526 108.800 -0.274 0.000 2.583 531 G HA2 -0.361 3.584 3.960 -0.026 0.000 0.292 531 G HA3 -0.361 3.584 3.960 -0.026 0.000 0.292 531 G C 0.872 175.556 174.900 -0.361 0.000 1.203 531 G CA 0.460 45.405 45.100 -0.259 0.000 0.987 531 G HN 0.801 nan 8.290 nan 0.000 0.554 532 V N -0.454 119.362 119.914 -0.163 0.000 3.078 532 V HA 0.286 4.391 4.120 -0.026 0.000 0.265 532 V C 1.151 177.332 176.094 0.146 0.000 1.122 532 V CA 2.371 64.622 62.300 -0.082 0.000 1.141 532 V CB -0.747 31.012 31.823 -0.107 0.000 0.735 532 V HN 1.175 nan 8.190 nan 0.000 0.498 533 H N -0.841 118.213 119.070 -0.026 0.000 2.463 533 H HA 0.552 5.092 4.556 -0.026 0.000 0.332 533 H C -1.280 174.021 175.328 -0.044 0.000 1.127 533 H CA -1.571 54.525 56.048 0.080 0.000 1.238 533 H CB 1.014 30.833 29.762 0.095 0.000 1.478 533 H HN 0.446 nan 8.280 nan 0.000 0.499 534 W N 3.963 125.037 121.300 -0.376 0.000 2.606 534 W HA 0.563 5.206 4.660 -0.027 0.000 0.332 534 W C -0.659 175.518 176.519 -0.570 0.000 1.052 534 W CA -0.219 56.925 57.345 -0.334 0.000 1.223 534 W CB 1.394 30.749 29.460 -0.175 0.000 1.383 534 W HN 0.554 nan 8.180 nan 0.000 0.524 535 C N 1.586 120.886 119.300 -0.000 0.000 3.335 535 C HA 0.767 5.212 4.460 -0.026 0.000 0.356 535 C C -1.158 173.817 174.990 -0.025 0.000 1.570 535 C CA -0.905 58.063 59.018 -0.084 0.000 1.271 535 C CB 1.309 28.905 27.740 -0.240 0.000 1.873 535 C HN 0.529 nan 8.230 nan 0.000 0.439 536 L N 1.162 122.309 121.223 -0.127 0.000 2.464 536 L HA 0.839 5.164 4.340 -0.026 0.000 0.266 536 L C -0.509 176.350 176.870 -0.018 0.000 0.965 536 L CA -0.062 54.763 54.840 -0.025 0.000 0.833 536 L CB 1.459 43.545 42.059 0.044 0.000 1.296 536 L HN 1.023 nan 8.230 nan 0.000 0.405 537 A N 4.029 126.875 122.820 0.044 0.000 2.340 537 A HA 0.909 5.214 4.320 -0.026 0.000 0.331 537 A C -1.424 176.236 177.584 0.127 0.000 1.140 537 A CA -0.578 51.536 52.037 0.129 0.000 0.801 537 A CB 1.823 20.895 19.000 0.120 0.000 1.234 537 A HN 0.610 nan 8.150 nan 0.000 0.469 538 V N 2.260 122.267 119.914 0.154 0.000 2.569 538 V HA 0.314 4.419 4.120 -0.026 0.000 0.301 538 V C -0.586 175.564 176.094 0.093 0.000 1.044 538 V CA -0.523 61.848 62.300 0.119 0.000 0.874 538 V CB 1.710 33.613 31.823 0.134 0.000 1.002 538 V HN 0.684 nan 8.190 nan 0.000 0.424 539 V N 3.726 123.674 119.914 0.057 0.000 2.406 539 V HA 0.378 4.483 4.120 -0.026 0.000 0.272 539 V C -0.111 175.944 176.094 -0.064 0.000 1.043 539 V CA -0.214 62.076 62.300 -0.016 0.000 0.915 539 V CB 1.477 33.203 31.823 -0.162 0.000 0.988 539 V HN 0.859 nan 8.190 nan 0.000 0.466 540 D N 3.806 124.192 120.400 -0.023 0.000 2.441 540 D HA 0.326 4.951 4.640 -0.026 0.000 0.231 540 D C 0.415 176.712 176.300 -0.005 0.000 1.073 540 D CA -0.466 53.538 54.000 0.007 0.000 0.850 540 D CB 1.180 42.000 40.800 0.034 0.000 1.062 540 D HN 0.336 nan 8.370 nan 0.000 0.524 541 F N 2.202 122.306 119.950 0.257 0.000 2.407 541 F HA 0.062 4.569 4.527 -0.034 0.000 0.299 541 F C 2.324 178.173 175.800 0.083 0.000 1.097 541 F CA 0.448 58.629 58.000 0.303 0.000 1.422 541 F CB 0.060 39.306 39.000 0.411 0.000 1.067 541 F HN 0.247 nan 8.300 nan 0.000 0.539 542 R N 0.512 121.139 120.500 0.211 0.000 2.075 542 R HA -0.089 4.235 4.340 -0.026 0.000 0.232 542 R C 1.749 178.041 176.300 -0.013 0.000 1.126 542 R CA 1.255 57.414 56.100 0.098 0.000 0.963 542 R CB -0.312 30.041 30.300 0.088 0.000 0.858 542 R HN 0.200 nan 8.270 nan 0.000 0.435 543 K N 0.516 120.878 120.400 -0.063 0.000 2.444 543 K HA 0.074 4.379 4.320 -0.026 0.000 0.193 543 K C -0.029 176.382 176.600 -0.316 0.000 1.024 543 K CA 0.082 56.297 56.287 -0.120 0.000 1.077 543 K CB 0.346 32.818 32.500 -0.047 0.000 0.833 543 K HN 0.021 nan 8.250 nan 0.000 0.517 544 K N 1.659 121.703 120.400 -0.593 0.000 3.148 544 K HA -0.198 4.106 4.320 -0.026 0.000 0.267 544 K C -0.848 174.917 176.600 -1.392 0.000 0.996 544 K CA 0.822 56.169 56.287 -1.567 0.000 0.737 544 K CB -1.664 30.102 32.500 -1.223 0.000 1.308 544 K HN 0.495 nan 8.250 nan 0.000 0.470 545 N N -0.495 117.803 118.700 -0.670 0.000 2.732 545 N HA 0.607 5.332 4.740 -0.026 0.000 0.259 545 N C -1.039 174.616 175.510 0.242 0.000 1.402 545 N CA -1.002 52.064 53.050 0.026 0.000 0.829 545 N CB 1.251 39.808 38.487 0.117 0.000 1.495 545 N HN 0.045 nan 8.380 nan 0.000 0.511 546 I N 0.377 121.096 120.570 0.248 0.000 2.468 546 I HA 0.385 4.540 4.170 -0.026 0.000 0.285 546 I C -0.853 175.215 176.117 -0.081 0.000 1.039 546 I CA -0.523 60.864 61.300 0.144 0.000 1.074 546 I CB 2.081 40.206 38.000 0.207 0.000 1.228 546 I HN 0.516 nan 8.210 nan 0.000 0.436 547 T N 4.510 118.974 114.554 -0.151 0.000 2.861 547 T HA 0.404 4.738 4.350 -0.026 0.000 0.287 547 T C -1.187 173.388 174.700 -0.208 0.000 1.003 547 T CA -0.588 61.233 62.100 -0.464 0.000 0.977 547 T CB 1.759 70.277 68.868 -0.584 0.000 0.996 547 T HN 0.312 nan 8.240 nan 0.000 0.448 548 Y N 2.365 122.387 120.300 -0.464 0.000 2.352 548 Y HA 0.581 5.115 4.550 -0.026 0.000 0.339 548 Y C -1.589 174.073 175.900 -0.396 0.000 0.992 548 Y CA -1.252 56.704 58.100 -0.240 0.000 1.100 548 Y CB 0.917 39.290 38.460 -0.145 0.000 1.192 548 Y HN 0.642 nan 8.280 nan 0.000 0.458 549 Y N 4.464 124.466 120.300 -0.496 0.000 2.331 549 Y HA 0.366 4.900 4.550 -0.027 0.000 0.334 549 Y C -0.769 174.890 175.900 -0.402 0.000 0.960 549 Y CA -1.014 56.859 58.100 -0.377 0.000 1.130 549 Y CB 1.561 39.841 38.460 -0.301 0.000 1.164 549 Y HN 0.535 nan 8.280 nan 0.000 0.458 550 D N 1.025 121.396 120.400 -0.048 0.000 2.696 550 D HA 0.164 4.788 4.640 -0.026 0.000 0.251 550 D C 0.240 176.688 176.300 0.248 0.000 1.188 550 D CA -0.580 53.483 54.000 0.104 0.000 0.876 550 D CB 1.659 42.558 40.800 0.165 0.000 1.334 550 D HN 0.454 nan 8.370 nan 0.000 0.540 551 S N 2.676 118.553 115.700 0.296 0.000 2.660 551 S HA 0.019 4.474 4.470 -0.026 0.000 0.223 551 S C 1.421 175.995 174.600 -0.042 0.000 0.963 551 S CA 0.126 58.374 58.200 0.080 0.000 0.932 551 S CB -0.147 62.837 63.200 -0.360 0.000 0.775 551 S HN 0.601 nan 8.310 nan 0.000 0.531 552 M N 0.012 119.656 119.600 0.072 0.000 2.449 552 M HA 0.272 4.737 4.480 -0.026 0.000 0.262 552 M C 1.532 177.851 176.300 0.031 0.000 1.152 552 M CA 0.755 56.054 55.300 -0.002 0.000 1.104 552 M CB 0.704 33.251 32.600 -0.088 0.000 1.416 552 M HN 0.603 nan 8.290 nan 0.000 0.519 553 G N 0.646 109.498 108.800 0.086 0.000 2.176 553 G HA2 -0.167 3.777 3.960 -0.026 0.000 0.232 553 G HA3 -0.167 3.777 3.960 -0.026 0.000 0.232 553 G C 0.376 175.341 174.900 0.107 0.000 0.986 553 G CA -0.244 44.906 45.100 0.083 0.000 0.643 553 G HN 0.606 nan 8.290 nan 0.000 0.522 554 G N -0.155 108.732 108.800 0.145 0.000 2.414 554 G HA2 0.453 4.398 3.960 -0.026 0.000 0.236 554 G HA3 0.453 4.398 3.960 -0.026 0.000 0.236 554 G C 0.216 175.261 174.900 0.241 0.000 1.293 554 G CA 0.052 45.256 45.100 0.173 0.000 0.869 554 G HN 0.678 nan 8.290 nan 0.000 0.556 555 I N 1.685 122.331 120.570 0.126 0.000 2.437 555 I HA 0.224 4.379 4.170 -0.026 0.000 0.298 555 I C 0.089 176.130 176.117 -0.127 0.000 0.984 555 I CA -0.661 60.675 61.300 0.059 0.000 1.214 555 I CB 1.918 39.938 38.000 0.034 0.000 1.365 555 I HN 0.393 nan 8.210 nan 0.000 0.469 556 N N 4.344 122.779 118.700 -0.441 0.000 2.664 556 N HA 0.066 4.791 4.740 -0.026 0.000 0.287 556 N C 0.511 175.726 175.510 -0.491 0.000 1.869 556 N CA -0.288 52.357 53.050 -0.675 0.000 0.832 556 N CB 0.077 37.747 38.487 -1.361 0.000 1.293 556 N HN 0.710 nan 8.380 nan 0.000 0.498 557 N N 0.438 119.008 118.700 -0.216 0.000 2.204 557 N HA -0.345 4.380 4.740 -0.026 0.000 0.192 557 N C 1.252 176.717 175.510 -0.074 0.000 0.938 557 N CA 2.039 55.034 53.050 -0.092 0.000 0.904 557 N CB -0.391 38.071 38.487 -0.042 0.000 1.069 557 N HN 0.439 nan 8.380 nan 0.000 0.711 558 E N 0.400 120.557 120.200 -0.071 0.000 2.048 558 E HA -0.290 4.044 4.350 -0.026 0.000 0.202 558 E C 2.124 178.740 176.600 0.026 0.000 1.021 558 E CA 1.616 58.005 56.400 -0.019 0.000 0.825 558 E CB -0.388 29.305 29.700 -0.012 0.000 0.756 558 E HN 0.551 nan 8.360 nan 0.000 0.454 559 A N 0.505 123.335 122.820 0.017 0.000 1.948 559 A HA -0.257 4.047 4.320 -0.026 0.000 0.220 559 A C 2.520 180.195 177.584 0.152 0.000 1.177 559 A CA 1.796 53.938 52.037 0.175 0.000 0.636 559 A CB -0.992 17.988 19.000 -0.032 0.000 0.815 559 A HN 0.499 nan 8.150 nan 0.000 0.449 560 C N -1.269 118.059 119.300 0.047 0.000 2.446 560 C HA -0.049 4.396 4.460 -0.026 0.000 0.277 560 C C 2.826 177.875 174.990 0.099 0.000 1.275 560 C CA 0.953 60.020 59.018 0.082 0.000 1.727 560 C CB -1.302 26.473 27.740 0.058 0.000 2.010 560 C HN 0.609 nan 8.230 nan 0.000 0.486 561 R N 0.617 121.162 120.500 0.076 0.000 2.091 561 R HA -0.080 4.245 4.340 -0.026 0.000 0.238 561 R C 2.040 178.380 176.300 0.068 0.000 1.136 561 R CA 1.375 57.517 56.100 0.069 0.000 0.959 561 R CB -0.438 29.890 30.300 0.046 0.000 0.856 561 R HN 0.541 nan 8.270 nan 0.000 0.437 562 I N 0.911 121.527 120.570 0.076 0.000 2.208 562 I HA -0.309 3.846 4.170 -0.026 0.000 0.245 562 I C 2.217 178.392 176.117 0.096 0.000 1.097 562 I CA 1.328 62.660 61.300 0.055 0.000 1.363 562 I CB -0.167 37.843 38.000 0.018 0.000 1.051 562 I HN 0.161 nan 8.210 nan 0.000 0.413 563 L N -0.506 120.807 121.223 0.150 0.000 2.027 563 L HA -0.222 4.103 4.340 -0.026 0.000 0.206 563 L C 2.524 179.475 176.870 0.135 0.000 1.074 563 L CA 0.802 55.740 54.840 0.165 0.000 0.745 563 L CB -0.586 41.570 42.059 0.162 0.000 0.898 563 L HN 0.239 nan 8.230 nan 0.000 0.433 564 L N 0.188 121.463 121.223 0.086 0.000 1.997 564 L HA -0.299 4.026 4.340 -0.026 0.000 0.216 564 L C 2.591 179.464 176.870 0.006 0.000 1.074 564 L CA 2.020 56.881 54.840 0.034 0.000 0.763 564 L CB -0.657 41.447 42.059 0.075 0.000 0.890 564 L HN 0.268 nan 8.230 nan 0.000 0.434 565 Q N -1.828 117.991 119.800 0.032 0.000 2.170 565 Q HA -0.278 4.046 4.340 -0.026 0.000 0.203 565 Q C 2.154 178.132 176.000 -0.037 0.000 0.976 565 Q CA 2.078 57.879 55.803 -0.004 0.000 0.858 565 Q CB -0.634 28.107 28.738 0.004 0.000 0.907 565 Q HN 0.704 nan 8.270 nan 0.000 0.433 566 Y N -0.366 119.883 120.300 -0.085 0.000 2.242 566 Y HA -0.103 4.439 4.550 -0.014 0.000 0.291 566 Y C 1.495 177.321 175.900 -0.125 0.000 1.137 566 Y CA 1.416 59.474 58.100 -0.070 0.000 1.181 566 Y CB -0.080 38.401 38.460 0.036 0.000 0.989 566 Y HN 0.126 nan 8.280 nan 0.000 0.527 567 L N 0.260 121.368 121.223 -0.191 0.000 2.046 567 L HA -0.219 4.106 4.340 -0.026 0.000 0.208 567 L C 2.460 179.078 176.870 -0.420 0.000 1.077 567 L CA 1.586 56.179 54.840 -0.411 0.000 0.747 567 L CB -0.518 41.164 42.059 -0.627 0.000 0.896 567 L HN 0.178 nan 8.230 nan 0.000 0.432 568 K N -0.069 120.147 120.400 -0.307 0.000 1.987 568 K HA -0.272 4.033 4.320 -0.026 0.000 0.216 568 K C 2.118 178.561 176.600 -0.262 0.000 1.051 568 K CA 1.901 58.093 56.287 -0.158 0.000 0.942 568 K CB -0.240 32.211 32.500 -0.083 0.000 0.722 568 K HN 0.348 nan 8.250 nan 0.000 0.444 569 Q N 0.093 119.612 119.800 -0.469 0.000 2.224 569 Q HA -0.176 4.148 4.340 -0.026 0.000 0.203 569 Q C 1.928 177.454 176.000 -0.790 0.000 0.970 569 Q CA 1.084 56.449 55.803 -0.730 0.000 0.865 569 Q CB 0.097 28.142 28.738 -1.155 0.000 0.922 569 Q HN 0.234 nan 8.270 nan 0.000 0.445 570 E N 0.131 119.932 120.200 -0.665 0.000 2.107 570 E HA -0.116 4.218 4.350 -0.026 0.000 0.191 570 E C 1.931 178.566 176.600 0.058 0.000 0.982 570 E CA 1.136 57.390 56.400 -0.244 0.000 0.809 570 E CB -0.130 29.307 29.700 -0.438 0.000 0.756 570 E HN 0.132 nan 8.360 nan 0.000 0.459 571 S N -0.624 115.120 115.700 0.073 0.000 2.355 571 S HA -0.086 4.369 4.470 -0.026 0.000 0.222 571 S C 1.966 176.553 174.600 -0.022 0.000 1.031 571 S CA 1.181 59.402 58.200 0.034 0.000 0.993 571 S CB -0.361 62.782 63.200 -0.095 0.000 0.859 571 S HN 0.350 nan 8.310 nan 0.000 0.453 572 I N 1.316 121.854 120.570 -0.053 0.000 2.151 572 I HA -0.208 3.946 4.170 -0.026 0.000 0.243 572 I C 2.306 178.420 176.117 -0.005 0.000 1.080 572 I CA 1.985 63.259 61.300 -0.043 0.000 1.339 572 I CB -0.291 37.667 38.000 -0.069 0.000 1.039 572 I HN 0.381 nan 8.210 nan 0.000 0.409 573 D N 0.034 120.442 120.400 0.013 0.000 2.137 573 D HA -0.127 4.497 4.640 -0.026 0.000 0.202 573 D C 2.086 178.445 176.300 0.098 0.000 0.970 573 D CA 1.063 55.115 54.000 0.086 0.000 0.837 573 D CB 0.233 41.151 40.800 0.196 0.000 0.981 573 D HN 0.006 nan 8.370 nan 0.000 0.475 574 K N -0.220 120.251 120.400 0.117 0.000 2.323 574 K HA 0.133 4.438 4.320 -0.026 0.000 0.197 574 K C 1.157 177.811 176.600 0.089 0.000 1.043 574 K CA 0.502 56.864 56.287 0.125 0.000 0.997 574 K CB 0.556 33.164 32.500 0.181 0.000 0.807 574 K HN 0.099 nan 8.250 nan 0.000 0.497 575 K N -0.446 119.987 120.400 0.055 0.000 2.517 575 K HA 0.236 4.540 4.320 -0.026 0.000 0.210 575 K C -0.145 176.447 176.600 -0.013 0.000 1.166 575 K CA -0.167 56.126 56.287 0.010 0.000 1.030 575 K CB 1.254 33.733 32.500 -0.035 0.000 0.974 575 K HN -0.085 nan 8.250 nan 0.000 0.585 576 R N 1.151 121.648 120.500 -0.005 0.000 3.951 576 R HA -0.169 4.155 4.340 -0.026 0.000 0.352 576 R C -1.174 175.111 176.300 -0.025 0.000 1.178 576 R CA 1.201 57.295 56.100 -0.009 0.000 0.949 576 R CB -1.435 28.863 30.300 -0.003 0.000 1.452 576 R HN 0.221 nan 8.270 nan 0.000 0.540 577 K N 0.058 120.432 120.400 -0.043 0.000 2.435 577 K HA 0.407 4.712 4.320 -0.026 0.000 0.251 577 K C -0.438 176.132 176.600 -0.051 0.000 0.954 577 K CA -0.943 55.313 56.287 -0.052 0.000 0.820 577 K CB 2.089 34.546 32.500 -0.072 0.000 1.292 577 K HN 0.024 nan 8.250 nan 0.000 0.436 578 E N 1.101 121.278 120.200 -0.037 0.000 2.392 578 E HA 0.084 4.419 4.350 -0.026 0.000 0.259 578 E C -1.066 175.542 176.600 0.013 0.000 1.108 578 E CA -0.545 55.847 56.400 -0.014 0.000 0.916 578 E CB 0.534 30.224 29.700 -0.017 0.000 0.989 578 E HN 0.363 nan 8.360 nan 0.000 0.432 579 F N 2.557 122.424 119.950 -0.138 0.000 2.443 579 F HA 0.100 4.597 4.527 -0.049 0.000 0.353 579 F C 0.074 175.803 175.800 -0.118 0.000 1.101 579 F CA -0.481 57.423 58.000 -0.159 0.000 1.226 579 F CB 0.848 39.758 39.000 -0.151 0.000 1.140 579 F HN 0.270 nan 8.300 nan 0.000 0.557 580 D N 3.666 123.604 120.400 -0.770 0.000 2.428 580 D HA 0.100 4.725 4.640 -0.026 0.000 0.221 580 D C 0.942 176.895 176.300 -0.578 0.000 1.123 580 D CA 0.011 53.724 54.000 -0.480 0.000 0.869 580 D CB 0.935 41.572 40.800 -0.272 0.000 1.032 580 D HN 0.672 nan 8.370 nan 0.000 0.506 581 T N 0.212 114.585 114.554 -0.301 0.000 3.113 581 T HA 0.034 4.369 4.350 -0.026 0.000 0.256 581 T C 0.708 175.531 174.700 0.206 0.000 1.131 581 T CA -0.279 61.757 62.100 -0.107 0.000 1.074 581 T CB -0.554 68.307 68.868 -0.011 0.000 0.944 581 T HN 0.298 nan 8.240 nan 0.000 0.516 582 N N 1.854 120.634 118.700 0.132 0.000 2.301 582 N HA 0.300 5.024 4.740 -0.026 0.000 0.267 582 N C 1.240 176.856 175.510 0.176 0.000 1.304 582 N CA 0.717 53.844 53.050 0.130 0.000 0.851 582 N CB -0.057 38.469 38.487 0.064 0.000 1.070 582 N HN 0.524 nan 8.380 nan 0.000 0.483 583 G N 1.465 110.337 108.800 0.120 0.000 2.184 583 G HA2 -0.291 3.654 3.960 -0.026 0.000 0.264 583 G HA3 -0.291 3.654 3.960 -0.026 0.000 0.264 583 G C -0.362 174.564 174.900 0.043 0.000 0.975 583 G CA -0.327 44.801 45.100 0.047 0.000 0.642 583 G HN 0.578 nan 8.290 nan 0.000 0.536 584 W N 0.981 122.310 121.300 0.049 0.000 2.238 584 W HA 0.646 5.300 4.660 -0.009 0.000 0.321 584 W C 0.739 177.324 176.519 0.110 0.000 1.293 584 W CA -0.042 57.359 57.345 0.093 0.000 1.204 584 W CB 0.791 30.320 29.460 0.115 0.000 1.167 584 W HN 0.146 nan 8.180 nan 0.000 0.553 585 Q N 3.239 123.238 119.800 0.332 0.000 2.310 585 Q HA 0.459 4.784 4.340 -0.026 0.000 0.270 585 Q C -1.086 175.158 176.000 0.407 0.000 1.025 585 Q CA -0.659 55.320 55.803 0.293 0.000 0.772 585 Q CB 1.341 30.202 28.738 0.204 0.000 1.253 585 Q HN 0.370 nan 8.270 nan 0.000 0.450 586 L N 5.604 127.042 121.223 0.359 0.000 2.287 586 L HA 0.698 5.023 4.340 -0.026 0.000 0.287 586 L C -0.623 176.469 176.870 0.369 0.000 1.022 586 L CA -0.736 54.285 54.840 0.301 0.000 0.814 586 L CB 0.235 42.418 42.059 0.206 0.000 1.217 586 L HN 0.631 nan 8.230 nan 0.000 0.420 587 F N 0.154 120.135 119.950 0.052 0.000 2.770 587 F HA 0.586 5.096 4.527 -0.028 0.000 0.313 587 F C -1.097 174.705 175.800 0.002 0.000 1.154 587 F CA -0.872 57.137 58.000 0.015 0.000 0.923 587 F CB 1.315 40.315 39.000 0.000 0.000 1.301 587 F HN 0.171 nan 8.300 nan 0.000 0.449 588 S N 1.581 117.366 115.700 0.142 0.000 2.489 588 S HA 0.430 4.884 4.470 -0.026 0.000 0.291 588 S C -0.829 173.829 174.600 0.097 0.000 1.151 588 S CA -1.035 57.205 58.200 0.067 0.000 1.082 588 S CB 1.243 64.531 63.200 0.147 0.000 1.019 588 S HN 0.424 nan 8.310 nan 0.000 0.492 589 K N 3.134 123.467 120.400 -0.112 0.000 2.339 589 K HA 0.213 4.518 4.320 -0.026 0.000 0.286 589 K C 0.412 177.013 176.600 0.002 0.000 1.050 589 K CA -0.103 56.138 56.287 -0.077 0.000 0.956 589 K CB 0.672 32.988 32.500 -0.306 0.000 0.990 589 K HN 0.545 nan 8.250 nan 0.000 0.475 590 K N 0.627 121.050 120.400 0.039 0.000 2.525 590 K HA 0.117 4.422 4.320 -0.026 0.000 0.262 590 K C 0.489 177.106 176.600 0.030 0.000 1.049 590 K CA -0.359 55.953 56.287 0.041 0.000 0.961 590 K CB 0.272 32.795 32.500 0.039 0.000 1.258 590 K HN 0.370 nan 8.250 nan 0.000 0.501 591 S N 2.063 117.784 115.700 0.035 0.000 3.902 591 S HA -0.032 4.422 4.470 -0.026 0.000 0.176 591 S C 0.376 174.994 174.600 0.030 0.000 1.153 591 S CA 0.313 58.535 58.200 0.036 0.000 0.954 591 S CB -0.732 62.490 63.200 0.037 0.000 1.530 591 S HN 0.371 nan 8.310 nan 0.000 0.445 592 Q N 1.098 120.911 119.800 0.022 0.000 2.198 592 Q HA 0.350 4.675 4.340 -0.026 0.000 0.209 592 Q C 0.370 176.376 176.000 0.009 0.000 0.848 592 Q CA 0.041 55.854 55.803 0.018 0.000 0.974 592 Q CB 0.286 29.035 28.738 0.017 0.000 1.115 592 Q HN 0.770 nan 8.270 nan 0.000 0.494 593 I N -3.255 117.324 120.570 0.016 0.000 2.769 593 I HA 0.633 4.788 4.170 -0.026 0.000 0.298 593 I C -2.821 173.371 176.117 0.126 0.000 1.128 593 I CA -3.093 58.217 61.300 0.017 0.000 1.031 593 I CB 2.156 40.085 38.000 -0.119 0.000 1.235 593 I HN -0.250 nan 8.210 nan 0.000 0.423 594 P HA 0.120 nan 4.420 nan 0.000 0.268 594 P C -1.216 176.328 177.300 0.407 0.000 1.205 594 P CA 0.085 63.359 63.100 0.291 0.000 0.771 594 P CB 0.847 32.711 31.700 0.273 0.000 0.858 595 Q N 1.235 121.155 119.800 0.200 0.000 2.226 595 Q HA 0.221 4.546 4.340 -0.026 0.000 0.256 595 Q C 0.459 176.294 176.000 -0.275 0.000 0.962 595 Q CA -0.640 55.129 55.803 -0.058 0.000 0.887 595 Q CB 1.752 30.488 28.738 -0.004 0.000 1.282 595 Q HN 0.536 nan 8.270 nan 0.000 0.449 596 Q N 0.191 119.619 119.800 -0.619 0.000 2.312 596 Q HA 0.271 4.596 4.340 -0.026 0.000 0.236 596 Q C -0.025 175.907 176.000 -0.114 0.000 0.965 596 Q CA -0.345 55.156 55.803 -0.503 0.000 0.894 596 Q CB 0.976 29.376 28.738 -0.562 0.000 1.225 596 Q HN 0.478 nan 8.270 nan 0.000 0.478 597 M N 0.468 120.067 119.600 -0.003 0.000 2.838 597 M HA 0.182 4.647 4.480 -0.026 0.000 0.251 597 M C -0.378 175.920 176.300 -0.003 0.000 1.393 597 M CA 0.327 55.632 55.300 0.008 0.000 1.196 597 M CB 0.108 32.729 32.600 0.035 0.000 1.276 597 M HN 0.656 nan 8.290 nan 0.000 0.541 598 N N 1.489 120.191 118.700 0.003 0.000 2.415 598 N HA 0.191 4.916 4.740 -0.026 0.000 0.246 598 N C 1.157 176.614 175.510 -0.088 0.000 1.078 598 N CA 0.246 53.270 53.050 -0.043 0.000 0.942 598 N CB 0.936 39.389 38.487 -0.058 0.000 1.140 598 N HN 0.302 nan 8.380 nan 0.000 0.501 599 G N 2.250 111.007 108.800 -0.071 0.000 2.663 599 G HA2 -0.406 3.539 3.960 -0.026 0.000 0.222 599 G HA3 -0.406 3.539 3.960 -0.026 0.000 0.222 599 G C 1.511 176.220 174.900 -0.318 0.000 1.146 599 G CA 1.689 46.761 45.100 -0.045 0.000 0.764 599 G HN 0.605 nan 8.290 nan 0.000 0.608 600 S N 0.198 115.394 115.700 -0.839 0.000 2.469 600 S HA -0.071 4.384 4.470 -0.026 0.000 0.238 600 S C 1.636 175.861 174.600 -0.625 0.000 0.998 600 S CA 1.621 58.928 58.200 -1.489 0.000 0.957 600 S CB -0.165 62.152 63.200 -1.472 0.000 0.764 600 S HN 0.328 nan 8.310 nan 0.000 0.514 601 D N 1.584 121.832 120.400 -0.253 0.000 2.363 601 D HA 0.014 4.639 4.640 -0.026 0.000 0.220 601 D C 2.141 178.522 176.300 0.135 0.000 0.994 601 D CA 0.840 54.836 54.000 -0.007 0.000 0.890 601 D CB -0.458 40.458 40.800 0.195 0.000 0.906 601 D HN 0.741 nan 8.370 nan 0.000 0.530 602 C N -0.293 119.067 119.300 0.100 0.000 2.391 602 C HA -0.088 4.356 4.460 -0.026 0.000 0.276 602 C C 2.746 177.818 174.990 0.137 0.000 1.217 602 C CA 0.933 60.069 59.018 0.196 0.000 1.766 602 C CB -1.352 26.589 27.740 0.336 0.000 2.046 602 C HN 0.289 nan 8.230 nan 0.000 0.475 603 G N 0.292 109.137 108.800 0.076 0.000 2.432 603 G HA2 -0.082 3.863 3.960 -0.026 0.000 0.219 603 G HA3 -0.082 3.863 3.960 -0.026 0.000 0.219 603 G C 1.592 176.323 174.900 -0.282 0.000 1.135 603 G CA 1.135 46.090 45.100 -0.243 0.000 0.767 603 G HN 0.481 nan 8.290 nan 0.000 0.550 604 M N -0.290 119.190 119.600 -0.201 0.000 2.156 604 M HA 0.162 4.627 4.480 -0.026 0.000 0.264 604 M C 2.307 178.368 176.300 -0.397 0.000 1.067 604 M CA 0.732 55.843 55.300 -0.315 0.000 1.131 604 M CB -1.084 31.366 32.600 -0.250 0.000 1.368 604 M HN 0.236 nan 8.290 nan 0.000 0.416 605 F N 0.756 120.489 119.950 -0.362 0.000 2.102 605 F HA -0.169 4.342 4.527 -0.026 0.000 0.298 605 F C 2.617 177.941 175.800 -0.793 0.000 1.105 605 F CA 1.650 59.301 58.000 -0.581 0.000 1.239 605 F CB -0.964 37.750 39.000 -0.477 0.000 0.991 605 F HN 0.178 nan 8.300 nan 0.000 0.474 606 A N -0.779 121.883 122.820 -0.263 0.000 1.892 606 A HA -0.260 4.045 4.320 -0.026 0.000 0.218 606 A C 2.335 179.816 177.584 -0.172 0.000 1.188 606 A CA 2.055 54.007 52.037 -0.142 0.000 0.631 606 A CB -1.564 17.381 19.000 -0.092 0.000 0.822 606 A HN 0.512 nan 8.150 nan 0.000 0.447 607 C N -0.727 118.399 119.300 -0.290 0.000 2.429 607 C HA -0.044 4.400 4.460 -0.026 0.000 0.277 607 C C 2.741 177.599 174.990 -0.221 0.000 1.262 607 C CA 1.278 60.133 59.018 -0.273 0.000 1.733 607 C CB -0.732 26.609 27.740 -0.665 0.000 2.010 607 C HN 0.508 nan 8.230 nan 0.000 0.483 608 K N 0.105 120.238 120.400 -0.446 0.000 2.116 608 K HA -0.005 4.300 4.320 -0.026 0.000 0.203 608 K C 1.657 178.261 176.600 0.006 0.000 1.052 608 K CA 1.256 57.244 56.287 -0.499 0.000 0.952 608 K CB -0.876 30.852 32.500 -1.287 0.000 0.729 608 K HN 0.680 nan 8.250 nan 0.000 0.446 609 Y N 1.232 121.579 120.300 0.078 0.000 2.069 609 Y HA -0.342 4.193 4.550 -0.026 0.000 0.278 609 Y C 2.457 178.285 175.900 -0.120 0.000 1.175 609 Y CA 0.847 58.954 58.100 0.011 0.000 1.134 609 Y CB -0.320 38.066 38.460 -0.122 0.000 0.965 609 Y HN 0.111 nan 8.280 nan 0.000 0.498 610 A N -0.148 122.697 122.820 0.042 0.000 1.972 610 A HA -0.242 4.062 4.320 -0.026 0.000 0.219 610 A C 1.742 179.320 177.584 -0.009 0.000 1.169 610 A CA 1.892 53.911 52.037 -0.030 0.000 0.635 610 A CB -0.731 18.253 19.000 -0.027 0.000 0.810 610 A HN 0.523 nan 8.150 nan 0.000 0.446 611 D N -0.287 120.133 120.400 0.035 0.000 2.078 611 D HA -0.160 4.465 4.640 -0.026 0.000 0.193 611 D C 1.935 178.253 176.300 0.030 0.000 0.990 611 D CA 1.910 55.925 54.000 0.025 0.000 0.827 611 D CB -0.642 40.183 40.800 0.042 0.000 0.975 611 D HN 0.390 nan 8.370 nan 0.000 0.451 612 C N 0.108 119.455 119.300 0.078 0.000 2.393 612 C HA -0.096 4.348 4.460 -0.026 0.000 0.276 612 C C 2.950 177.964 174.990 0.040 0.000 1.215 612 C CA 0.463 59.534 59.018 0.090 0.000 1.743 612 C CB -1.208 26.629 27.740 0.160 0.000 2.044 612 C HN 0.432 nan 8.230 nan 0.000 0.464 613 I N 1.466 122.040 120.570 0.006 0.000 2.208 613 I HA -0.204 3.950 4.170 -0.026 0.000 0.245 613 I C 2.641 178.753 176.117 -0.007 0.000 1.097 613 I CA 2.192 63.479 61.300 -0.021 0.000 1.363 613 I CB -0.575 37.364 38.000 -0.102 0.000 1.051 613 I HN 0.523 nan 8.210 nan 0.000 0.413 614 T N -2.461 112.082 114.554 -0.018 0.000 3.072 614 T HA -0.073 4.262 4.350 -0.026 0.000 0.266 614 T C 1.605 176.301 174.700 -0.007 0.000 1.127 614 T CA 0.687 62.775 62.100 -0.018 0.000 1.107 614 T CB -0.152 68.686 68.868 -0.049 0.000 0.910 614 T HN 0.257 nan 8.240 nan 0.000 0.513 615 K N 0.461 120.863 120.400 0.004 0.000 2.358 615 K HA 0.099 4.404 4.320 -0.026 0.000 0.197 615 K C -0.156 176.456 176.600 0.019 0.000 1.025 615 K CA 0.070 56.364 56.287 0.011 0.000 1.104 615 K CB 0.389 32.900 32.500 0.018 0.000 0.855 615 K HN 0.106 nan 8.250 nan 0.000 0.531 616 D N 1.579 121.993 120.400 0.023 0.000 2.772 616 D HA -0.188 4.437 4.640 -0.026 0.000 0.233 616 D C -0.597 175.720 176.300 0.029 0.000 1.143 616 D CA 0.977 54.994 54.000 0.028 0.000 0.700 616 D CB -0.365 40.451 40.800 0.027 0.000 1.076 616 D HN 0.150 nan 8.370 nan 0.000 0.430 617 R N 0.218 120.738 120.500 0.034 0.000 2.668 617 R HA 0.506 4.830 4.340 -0.026 0.000 0.279 617 R C -2.091 174.236 176.300 0.045 0.000 0.976 617 R CA -1.471 54.651 56.100 0.037 0.000 0.978 617 R CB 0.813 31.139 30.300 0.045 0.000 1.133 617 R HN -0.008 nan 8.270 nan 0.000 0.484 618 P HA 0.218 nan 4.420 nan 0.000 0.275 618 P C -0.038 177.292 177.300 0.049 0.000 1.228 618 P CA -0.239 62.883 63.100 0.038 0.000 0.786 618 P CB 0.579 32.294 31.700 0.024 0.000 0.927 619 I N 2.771 123.357 120.570 0.028 0.000 2.357 619 I HA 0.002 4.156 4.170 -0.026 0.000 0.300 619 I C 1.369 177.419 176.117 -0.111 0.000 1.159 619 I CA 0.317 61.606 61.300 -0.018 0.000 1.339 619 I CB -0.818 37.141 38.000 -0.069 0.000 1.458 619 I HN 0.281 nan 8.210 nan 0.000 0.577 620 N N 4.548 123.256 118.700 0.013 0.000 2.405 620 N HA 0.037 4.762 4.740 -0.026 0.000 0.175 620 N C 0.483 176.075 175.510 0.137 0.000 1.051 620 N CA 0.213 53.294 53.050 0.052 0.000 0.899 620 N CB 0.186 38.711 38.487 0.064 0.000 1.000 620 N HN 0.474 nan 8.380 nan 0.000 0.451 621 F N 0.146 120.286 119.950 0.317 0.000 2.456 621 F HA 0.425 4.936 4.527 -0.026 0.000 0.306 621 F C 1.004 177.092 175.800 0.479 0.000 1.278 621 F CA -0.637 57.638 58.000 0.458 0.000 1.264 621 F CB -0.359 38.975 39.000 0.558 0.000 1.253 621 F HN -0.116 nan 8.300 nan 0.000 0.554 622 T N -3.088 111.980 114.554 0.858 0.000 2.669 622 T HA 0.263 4.598 4.350 -0.026 0.000 0.283 622 T C 0.478 175.435 174.700 0.428 0.000 1.019 622 T CA -0.266 62.122 62.100 0.480 0.000 1.039 622 T CB 1.203 70.211 68.868 0.232 0.000 1.374 622 T HN 0.735 nan 8.240 nan 0.000 0.523 623 Q N 0.191 120.210 119.800 0.366 0.000 2.181 623 Q HA -0.100 4.224 4.340 -0.026 0.000 0.205 623 Q C 2.145 178.173 176.000 0.047 0.000 0.980 623 Q CA 1.990 57.991 55.803 0.330 0.000 0.862 623 Q CB -0.676 28.255 28.738 0.321 0.000 0.905 623 Q HN 0.720 nan 8.270 nan 0.000 0.429 624 Q N -1.070 118.656 119.800 -0.125 0.000 2.364 624 Q HA -0.144 4.181 4.340 -0.026 0.000 0.209 624 Q C 1.032 176.796 176.000 -0.394 0.000 0.977 624 Q CA 0.960 56.605 55.803 -0.263 0.000 0.885 624 Q CB 0.012 28.573 28.738 -0.295 0.000 0.941 624 Q HN 0.674 nan 8.270 nan 0.000 0.464 625 H N -0.957 117.981 119.070 -0.220 0.000 2.539 625 H HA 0.114 4.654 4.556 -0.026 0.000 0.267 625 H C 1.676 176.653 175.328 -0.586 0.000 0.982 625 H CA 0.238 55.935 56.048 -0.585 0.000 1.146 625 H CB 0.365 29.523 29.762 -1.007 0.000 1.382 625 H HN 0.224 nan 8.280 nan 0.000 0.577 626 M N 0.630 120.113 119.600 -0.194 0.000 2.099 626 M HA -0.014 4.451 4.480 -0.026 0.000 0.262 626 M C -0.541 175.705 176.300 -0.091 0.000 1.067 626 M CA 0.746 55.983 55.300 -0.105 0.000 1.124 626 M CB -1.712 30.857 32.600 -0.051 0.000 1.353 626 M HN 0.118 nan 8.290 nan 0.000 0.410 627 P HA -0.213 nan 4.420 nan 0.000 0.216 627 P C 1.631 178.902 177.300 -0.048 0.000 1.153 627 P CA 1.382 64.452 63.100 -0.050 0.000 0.858 627 P CB -0.464 31.215 31.700 -0.036 0.000 0.789 628 Y N -0.867 119.289 120.300 -0.240 0.000 2.181 628 Y HA -0.207 4.327 4.550 -0.026 0.000 0.288 628 Y C 1.959 177.735 175.900 -0.207 0.000 1.146 628 Y CA 1.470 59.406 58.100 -0.273 0.000 1.164 628 Y CB -0.999 37.198 38.460 -0.438 0.000 0.982 628 Y HN -0.205 nan 8.280 nan 0.000 0.515 629 F N 0.799 120.544 119.950 -0.343 0.000 2.171 629 F HA -0.091 4.422 4.527 -0.025 0.000 0.300 629 F C 2.433 178.008 175.800 -0.376 0.000 1.090 629 F CA 1.411 59.126 58.000 -0.476 0.000 1.293 629 F CB -0.834 37.910 39.000 -0.427 0.000 1.013 629 F HN 0.015 nan 8.300 nan 0.000 0.486 630 R N 0.331 120.785 120.500 -0.076 0.000 2.066 630 R HA -0.128 4.197 4.340 -0.026 0.000 0.232 630 R C 2.191 178.478 176.300 -0.023 0.000 1.131 630 R CA 1.411 57.477 56.100 -0.055 0.000 0.955 630 R CB -0.325 29.962 30.300 -0.022 0.000 0.851 630 R HN 0.207 nan 8.270 nan 0.000 0.432 631 K N 0.193 120.568 120.400 -0.041 0.000 2.063 631 K HA -0.191 4.114 4.320 -0.026 0.000 0.208 631 K C 2.225 178.782 176.600 -0.072 0.000 1.048 631 K CA 1.314 57.591 56.287 -0.017 0.000 0.928 631 K CB -0.182 32.308 32.500 -0.016 0.000 0.713 631 K HN 0.101 nan 8.250 nan 0.000 0.442 632 R N 1.040 121.408 120.500 -0.220 0.000 2.081 632 R HA -0.087 4.238 4.340 -0.026 0.000 0.235 632 R C 2.339 178.653 176.300 0.023 0.000 1.131 632 R CA 1.418 57.414 56.100 -0.175 0.000 0.960 632 R CB -0.108 29.932 30.300 -0.434 0.000 0.856 632 R HN 0.185 nan 8.270 nan 0.000 0.436 633 M N 0.113 119.690 119.600 -0.039 0.000 2.175 633 M HA -0.129 4.336 4.480 -0.026 0.000 0.264 633 M C 1.824 178.146 176.300 0.037 0.000 1.063 633 M CA 1.305 56.605 55.300 -0.001 0.000 1.119 633 M CB 0.179 32.682 32.600 -0.162 0.000 1.377 633 M HN 0.081 nan 8.290 nan 0.000 0.415 634 V N -0.174 119.737 119.914 -0.005 0.000 2.252 634 V HA -0.342 3.762 4.120 -0.026 0.000 0.249 634 V C 1.899 177.985 176.094 -0.014 0.000 1.056 634 V CA 2.574 64.833 62.300 -0.069 0.000 1.022 634 V CB -1.055 30.642 31.823 -0.209 0.000 0.641 634 V HN 0.799 nan 8.190 nan 0.000 0.445 635 W N 0.866 122.116 121.300 -0.082 0.000 2.355 635 W HA -0.176 4.469 4.660 -0.026 0.000 0.309 635 W C 2.513 179.103 176.519 0.119 0.000 1.206 635 W CA 2.091 59.444 57.345 0.013 0.000 1.284 635 W CB -0.096 29.338 29.460 -0.044 0.000 1.145 635 W HN 0.273 nan 8.180 nan 0.000 0.502 636 E N -0.004 120.424 120.200 0.380 0.000 2.077 636 E HA -0.251 4.084 4.350 -0.026 0.000 0.193 636 E C 2.135 178.809 176.600 0.123 0.000 0.989 636 E CA 1.810 58.397 56.400 0.311 0.000 0.800 636 E CB -0.490 29.413 29.700 0.337 0.000 0.746 636 E HN 0.357 nan 8.360 nan 0.000 0.452 637 I N 0.964 121.590 120.570 0.094 0.000 2.226 637 I HA -0.270 3.884 4.170 -0.026 0.000 0.245 637 I C 2.245 178.285 176.117 -0.129 0.000 1.100 637 I CA 0.946 62.273 61.300 0.045 0.000 1.374 637 I CB -0.138 37.820 38.000 -0.071 0.000 1.057 637 I HN 0.138 nan 8.210 nan 0.000 0.413 638 L N -0.427 120.650 121.223 -0.245 0.000 2.201 638 L HA -0.213 4.111 4.340 -0.026 0.000 0.212 638 L C 1.920 178.458 176.870 -0.553 0.000 1.105 638 L CA 1.365 55.957 54.840 -0.413 0.000 0.775 638 L CB -0.592 41.162 42.059 -0.508 0.000 0.913 638 L HN 0.353 nan 8.230 nan 0.000 0.440 639 H N -1.742 117.056 119.070 -0.453 0.000 2.705 639 H HA 0.186 4.727 4.556 -0.026 0.000 0.269 639 H C 0.612 175.829 175.328 -0.186 0.000 0.998 639 H CA -0.265 55.530 56.048 -0.422 0.000 1.193 639 H CB 0.438 29.723 29.762 -0.795 0.000 1.485 639 H HN -0.010 nan 8.280 nan 0.000 0.521 640 R N 0.249 120.760 120.500 0.017 0.000 3.641 640 R HA -0.192 4.133 4.340 -0.026 0.000 0.286 640 R C -0.910 175.454 176.300 0.108 0.000 1.153 640 R CA 0.392 56.566 56.100 0.124 0.000 0.775 640 R CB -0.938 29.403 30.300 0.069 0.000 1.215 640 R HN 0.042 nan 8.270 nan 0.000 0.474 641 K N 0.860 121.330 120.400 0.118 0.000 2.413 641 K HA 0.395 4.700 4.320 -0.026 0.000 0.257 641 K C -0.707 176.026 176.600 0.221 0.000 0.946 641 K CA -0.605 55.777 56.287 0.159 0.000 0.823 641 K CB 1.075 33.691 32.500 0.194 0.000 1.109 641 K HN 0.150 nan 8.250 nan 0.000 0.427 642 L N 5.593 126.906 121.223 0.150 0.000 2.331 642 L HA 0.373 4.698 4.340 -0.026 0.000 0.278 642 L C 0.234 177.193 176.870 0.148 0.000 1.106 642 L CA -0.603 54.322 54.840 0.141 0.000 0.824 642 L CB 0.537 42.625 42.059 0.048 0.000 1.142 642 L HN 0.465 nan 8.230 nan 0.000 0.443 643 L N 0.000 121.315 121.223 0.154 0.000 2.949 643 L HA 0.000 4.325 4.340 -0.026 0.000 0.249 643 L CA 0.000 54.899 54.840 0.098 0.000 0.813 643 L CB 0.000 42.080 42.059 0.034 0.000 0.961 643 L HN 0.000 nan 8.230 nan 0.000 0.502