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 3krm_1_C DATA FIRST_RESID 405 DATA SEQUENCE QEMVQVFIPA QAVGAIIGKK GQHIKQLSRF ASASIKIAPP ETPDSKVRMV DATA SEQUENCE IITGPPEAQF KAQGRIYGKL KEENFFGPXE EVKLETHIRV PASAAGRVIG DATA SEQUENCE KGGKTVNELQ NLTAAEVVVP RDQTPDENDQ VIVKIIGHFY ASQMAQRKIR DATA SEQUENCE DILAQVKQ 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 405 Q HA 0.000 nan 4.340 nan 0.000 0.214 405 Q C 0.000 176.003 176.000 0.005 0.000 1.003 405 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 405 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 406 E N 2.398 122.602 120.200 0.007 0.000 2.280 406 E HA 0.611 4.961 4.350 0.000 0.000 0.261 406 E C -0.447 176.157 176.600 0.007 0.000 1.088 406 E CA -0.924 55.482 56.400 0.009 0.000 0.915 406 E CB 1.480 31.189 29.700 0.014 0.000 1.141 406 E HN 0.459 nan 8.360 nan 0.000 0.433 407 M N 1.837 121.443 119.600 0.009 0.000 2.393 407 M HA 0.403 4.883 4.480 0.000 0.000 0.299 407 M C -2.057 174.249 176.300 0.010 0.000 1.103 407 M CA -0.799 54.504 55.300 0.005 0.000 0.910 407 M CB 1.903 34.505 32.600 0.003 0.000 1.659 407 M HN 0.390 nan 8.290 nan 0.000 0.445 408 V N 4.210 124.123 119.914 -0.003 0.000 2.841 408 V HA 0.456 4.576 4.120 0.000 0.000 0.310 408 V C -1.089 174.972 176.094 -0.056 0.000 1.090 408 V CA -0.678 61.621 62.300 -0.002 0.000 0.930 408 V CB 2.550 34.379 31.823 0.010 0.000 1.014 408 V HN 0.863 nan 8.190 nan 0.000 0.425 409 Q N 2.490 122.243 119.800 -0.079 0.000 2.322 409 Q HA 0.712 5.052 4.340 0.000 0.000 0.265 409 Q C -1.189 174.568 176.000 -0.406 0.000 0.985 409 Q CA -0.506 55.127 55.803 -0.283 0.000 0.849 409 Q CB 2.500 31.047 28.738 -0.318 0.000 1.274 409 Q HN 0.552 nan 8.270 nan 0.000 0.449 410 V N 3.550 123.171 119.914 -0.489 0.000 2.409 410 V HA 0.429 4.549 4.120 0.000 0.000 0.291 410 V C -0.892 174.864 176.094 -0.563 0.000 1.020 410 V CA -0.728 61.344 62.300 -0.381 0.000 0.848 410 V CB 0.592 32.303 31.823 -0.187 0.000 0.990 410 V HN 0.621 nan 8.190 nan 0.000 0.430 411 F N 5.851 125.703 119.950 -0.163 0.000 2.411 411 F HA 0.631 5.158 4.527 -0.000 0.000 0.355 411 F C 0.472 176.192 175.800 -0.134 0.000 1.117 411 F CA -0.536 57.374 58.000 -0.150 0.000 1.139 411 F CB 0.897 39.800 39.000 -0.162 0.000 1.120 411 F HN 0.426 nan 8.300 nan 0.000 0.493 412 I N 1.006 121.567 120.570 -0.015 0.000 2.693 412 I HA 0.667 4.837 4.170 0.000 0.000 0.303 412 I C -2.843 173.234 176.117 -0.067 0.000 1.025 412 I CA -3.112 58.143 61.300 -0.074 0.000 1.086 412 I CB 1.865 39.775 38.000 -0.149 0.000 1.268 412 I HN 0.199 nan 8.210 nan 0.000 0.440 413 P HA 0.008 nan 4.420 nan 0.000 0.262 413 P C 0.423 177.622 177.300 -0.168 0.000 1.182 413 P CA 0.250 63.266 63.100 -0.141 0.000 0.761 413 P CB 0.993 32.552 31.700 -0.234 0.000 0.795 414 A N 4.525 127.288 122.820 -0.094 0.000 1.978 414 A HA -0.221 4.099 4.320 0.000 0.000 0.220 414 A C 1.799 179.329 177.584 -0.089 0.000 1.170 414 A CA 1.363 53.357 52.037 -0.073 0.000 0.636 414 A CB -0.952 18.028 19.000 -0.033 0.000 0.810 414 A HN 0.675 nan 8.150 nan 0.000 0.448 415 Q N -0.697 119.051 119.800 -0.087 0.000 2.515 415 Q HA 0.155 4.495 4.340 0.000 0.000 0.212 415 Q C 1.296 177.243 176.000 -0.089 0.000 0.970 415 Q CA 1.103 56.898 55.803 -0.014 0.000 0.941 415 Q CB -0.391 28.419 28.738 0.119 0.000 0.998 415 Q HN 0.561 nan 8.270 nan 0.000 0.518 416 A N 0.463 123.060 122.820 -0.372 0.000 2.348 416 A HA 0.255 4.575 4.320 0.000 0.000 0.224 416 A C 1.978 179.424 177.584 -0.231 0.000 1.227 416 A CA -0.048 51.653 52.037 -0.561 0.000 0.885 416 A CB 0.111 18.486 19.000 -1.041 0.000 0.933 416 A HN 0.148 nan 8.150 nan 0.000 0.506 417 V N 0.264 120.094 119.914 -0.140 0.000 2.287 417 V HA -0.230 3.890 4.120 0.000 0.000 0.248 417 V C 2.850 178.916 176.094 -0.045 0.000 1.053 417 V CA 2.208 64.460 62.300 -0.081 0.000 1.027 417 V CB -1.407 30.383 31.823 -0.054 0.000 0.646 417 V HN 0.547 nan 8.190 nan 0.000 0.447 418 G N -0.131 108.656 108.800 -0.022 0.000 2.514 418 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 418 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 418 G C 1.808 176.698 174.900 -0.016 0.000 1.198 418 G CA 1.391 46.491 45.100 -0.001 0.000 0.780 418 G HN 0.642 nan 8.290 nan 0.000 0.565 419 A N 0.687 123.499 122.820 -0.013 0.000 1.917 419 A HA -0.073 4.247 4.320 0.000 0.000 0.219 419 A C 2.314 179.754 177.584 -0.239 0.000 1.182 419 A CA 1.749 53.742 52.037 -0.075 0.000 0.633 419 A CB -0.304 18.720 19.000 0.040 0.000 0.819 419 A HN 0.342 nan 8.150 nan 0.000 0.448 420 I N -0.810 119.675 120.570 -0.141 0.000 2.761 420 I HA -0.080 4.090 4.170 0.000 0.000 0.261 420 I C 2.176 178.399 176.117 0.175 0.000 1.198 420 I CA 0.903 62.177 61.300 -0.043 0.000 1.482 420 I CB -0.887 37.105 38.000 -0.013 0.000 1.100 420 I HN 0.317 nan 8.210 nan 0.000 0.445 421 I N 0.365 120.979 120.570 0.074 0.000 2.339 421 I HA 0.110 4.280 4.170 0.000 0.000 0.245 421 I C 1.175 177.374 176.117 0.136 0.000 1.096 421 I CA 0.816 62.175 61.300 0.098 0.000 1.408 421 I CB -0.329 37.696 38.000 0.042 0.000 1.092 421 I HN 0.331 nan 8.210 nan 0.000 0.423 422 G N 1.539 110.387 108.800 0.081 0.000 2.690 422 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 422 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 422 G C -0.494 174.439 174.900 0.055 0.000 1.277 422 G CA -0.875 44.278 45.100 0.088 0.000 0.799 422 G HN 0.170 nan 8.290 nan 0.000 0.613 423 K N 1.426 121.851 120.400 0.041 0.000 2.367 423 K HA 0.109 4.429 4.320 0.000 0.000 0.275 423 K C 0.703 177.320 176.600 0.028 0.000 1.125 423 K CA 1.114 57.418 56.287 0.028 0.000 1.133 423 K CB -0.096 32.417 32.500 0.022 0.000 0.875 423 K HN 0.683 nan 8.250 nan 0.000 0.467 424 K N 1.610 122.024 120.400 0.023 0.000 3.239 424 K HA -0.216 4.104 4.320 0.000 0.000 0.270 424 K C 0.602 177.216 176.600 0.025 0.000 1.049 424 K CA 0.324 56.623 56.287 0.020 0.000 0.769 424 K CB -1.921 30.589 32.500 0.016 0.000 1.305 424 K HN 1.127 nan 8.250 nan 0.000 0.469 425 G N 0.217 109.036 108.800 0.031 0.000 2.180 425 G HA2 -0.410 3.550 3.960 0.000 0.000 0.263 425 G HA3 -0.410 3.550 3.960 0.000 0.000 0.263 425 G C 0.835 175.760 174.900 0.042 0.000 0.989 425 G CA 1.134 46.255 45.100 0.035 0.000 0.692 425 G HN 0.579 nan 8.290 nan 0.000 0.526 426 Q N -1.145 118.686 119.800 0.051 0.000 1.917 426 Q HA -0.083 4.257 4.340 0.000 0.000 0.205 426 Q C 2.170 178.208 176.000 0.063 0.000 0.988 426 Q CA 1.176 57.008 55.803 0.049 0.000 0.851 426 Q CB -0.354 28.415 28.738 0.053 0.000 0.916 426 Q HN 0.694 nan 8.270 nan 0.000 0.424 427 H N 0.557 119.634 119.070 0.011 0.000 2.437 427 H HA -0.195 4.361 4.556 0.000 0.000 0.296 427 H C 1.894 177.237 175.328 0.025 0.000 1.121 427 H CA 1.766 57.825 56.048 0.017 0.000 1.255 427 H CB -0.007 29.766 29.762 0.018 0.000 1.366 427 H HN 0.338 nan 8.280 nan 0.000 0.512 428 I N 0.095 120.692 120.570 0.045 0.000 2.585 428 I HA -0.145 4.025 4.170 0.000 0.000 0.254 428 I C 2.263 178.365 176.117 -0.025 0.000 1.129 428 I CA 0.560 61.864 61.300 0.005 0.000 1.455 428 I CB -0.095 37.940 38.000 0.059 0.000 1.111 428 I HN 0.081 nan 8.210 nan 0.000 0.433 429 K N 0.417 120.813 120.400 -0.008 0.000 2.032 429 K HA -0.294 4.026 4.320 0.000 0.000 0.209 429 K C 2.077 178.666 176.600 -0.017 0.000 1.048 429 K CA 2.069 58.352 56.287 -0.007 0.000 0.927 429 K CB -0.369 32.132 32.500 0.001 0.000 0.712 429 K HN 0.435 nan 8.250 nan 0.000 0.441 430 Q N 0.985 120.761 119.800 -0.040 0.000 1.998 430 Q HA -0.253 4.087 4.340 0.000 0.000 0.209 430 Q C 2.167 178.151 176.000 -0.027 0.000 1.002 430 Q CA 1.886 57.655 55.803 -0.057 0.000 0.858 430 Q CB -0.248 28.421 28.738 -0.114 0.000 0.932 430 Q HN 0.221 nan 8.270 nan 0.000 0.416 431 L N 0.870 122.031 121.223 -0.103 0.000 2.081 431 L HA -0.181 4.159 4.340 0.000 0.000 0.212 431 L C 2.280 179.174 176.870 0.041 0.000 1.080 431 L CA 2.620 57.449 54.840 -0.019 0.000 0.754 431 L CB -0.941 41.033 42.059 -0.142 0.000 0.893 431 L HN 0.450 nan 8.230 nan 0.000 0.433 432 S N -1.049 114.656 115.700 0.008 0.000 2.395 432 S HA -0.143 4.327 4.470 0.000 0.000 0.225 432 S C 2.085 176.705 174.600 0.033 0.000 1.027 432 S CA 0.663 58.865 58.200 0.004 0.000 0.965 432 S CB -0.545 62.652 63.200 -0.005 0.000 0.812 432 S HN 0.543 nan 8.310 nan 0.000 0.482 433 R N 0.522 121.054 120.500 0.054 0.000 2.082 433 R HA -0.145 4.195 4.340 0.000 0.000 0.234 433 R C 2.109 178.493 176.300 0.140 0.000 1.136 433 R CA 1.627 57.768 56.100 0.069 0.000 0.935 433 R CB -0.645 29.683 30.300 0.047 0.000 0.842 433 R HN 0.372 nan 8.270 nan 0.000 0.430 434 F N 1.305 121.234 119.950 -0.035 0.000 2.021 434 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 434 F C 2.129 177.923 175.800 -0.009 0.000 1.152 434 F CA 1.981 59.965 58.000 -0.027 0.000 1.201 434 F CB -1.291 37.678 39.000 -0.051 0.000 0.951 434 F HN 0.196 nan 8.300 nan 0.000 0.504 435 A N -0.717 122.018 122.820 -0.143 0.000 2.121 435 A HA 0.075 4.395 4.320 0.000 0.000 0.218 435 A C 1.278 178.803 177.584 -0.099 0.000 1.154 435 A CA 1.143 53.001 52.037 -0.299 0.000 0.679 435 A CB -0.895 17.933 19.000 -0.287 0.000 0.795 435 A HN 0.587 nan 8.150 nan 0.000 0.458 436 S N -1.683 114.004 115.700 -0.022 0.000 3.667 436 S HA -0.010 4.460 4.470 0.000 0.000 0.405 436 S C -0.034 174.556 174.600 -0.015 0.000 0.913 436 S CA 0.495 58.694 58.200 -0.002 0.000 1.288 436 S CB -1.784 61.420 63.200 0.007 0.000 0.905 436 S HN 1.823 nan 8.310 nan 0.000 0.550 437 A N 0.978 123.786 122.820 -0.020 0.000 2.539 437 A HA 0.810 5.130 4.320 0.000 0.000 0.296 437 A C 0.029 177.603 177.584 -0.016 0.000 1.073 437 A CA -0.505 51.520 52.037 -0.021 0.000 0.700 437 A CB 1.431 20.411 19.000 -0.035 0.000 1.296 437 A HN 0.472 nan 8.150 nan 0.000 0.405 438 S N 0.642 116.333 115.700 -0.015 0.000 2.510 438 S HA 0.470 4.940 4.470 0.000 0.000 0.279 438 S C -0.263 174.324 174.600 -0.022 0.000 1.284 438 S CA 0.182 58.373 58.200 -0.015 0.000 1.059 438 S CB -0.235 62.958 63.200 -0.013 0.000 0.901 438 S HN 0.436 nan 8.310 nan 0.000 0.491 439 I N 4.102 124.659 120.570 -0.022 0.000 2.641 439 I HA 0.221 4.391 4.170 0.000 0.000 0.275 439 I C -0.488 175.613 176.117 -0.027 0.000 1.129 439 I CA -0.541 60.742 61.300 -0.029 0.000 1.094 439 I CB 0.791 38.775 38.000 -0.027 0.000 1.232 439 I HN 0.313 nan 8.210 nan 0.000 0.503 440 K N 6.274 126.654 120.400 -0.034 0.000 2.130 440 K HA 0.621 4.941 4.320 0.000 0.000 0.268 440 K C -0.461 176.111 176.600 -0.047 0.000 0.983 440 K CA -0.629 55.639 56.287 -0.032 0.000 0.893 440 K CB 2.596 35.079 32.500 -0.029 0.000 1.066 440 K HN 0.462 nan 8.250 nan 0.000 0.450 441 I N 2.300 122.846 120.570 -0.040 0.000 2.312 441 I HA 0.153 4.323 4.170 0.000 0.000 0.290 441 I C 0.420 176.512 176.117 -0.042 0.000 1.008 441 I CA -0.681 60.588 61.300 -0.052 0.000 1.226 441 I CB 1.504 39.478 38.000 -0.043 0.000 1.371 441 I HN 0.604 nan 8.210 nan 0.000 0.468 442 A N 9.147 131.935 122.820 -0.052 0.000 2.445 442 A HA 0.512 4.832 4.320 0.000 0.000 0.242 442 A C -2.286 175.286 177.584 -0.020 0.000 1.075 442 A CA -0.847 51.171 52.037 -0.033 0.000 0.777 442 A CB -0.388 18.592 19.000 -0.034 0.000 1.013 442 A HN 0.452 nan 8.150 nan 0.000 0.493 443 P HA 0.431 nan 4.420 nan 0.000 0.278 443 P C -2.746 174.558 177.300 0.007 0.000 1.258 443 P CA -1.689 61.410 63.100 -0.002 0.000 0.811 443 P CB -0.504 31.196 31.700 -0.000 0.000 1.063 444 P HA 0.156 nan 4.420 nan 0.000 0.271 444 P C 0.753 178.065 177.300 0.020 0.000 1.220 444 P CA 0.193 63.304 63.100 0.018 0.000 0.768 444 P CB 0.403 32.111 31.700 0.012 0.000 0.848 445 E N 0.549 120.767 120.200 0.030 0.000 2.153 445 E HA -0.076 4.274 4.350 0.000 0.000 0.194 445 E C 0.255 176.866 176.600 0.018 0.000 0.988 445 E CA 1.098 57.514 56.400 0.026 0.000 0.811 445 E CB 0.064 29.785 29.700 0.035 0.000 0.746 445 E HN 0.580 nan 8.360 nan 0.000 0.466 446 T N -1.803 112.761 114.554 0.017 0.000 2.812 446 T HA 0.253 4.603 4.350 0.000 0.000 0.282 446 T C -2.336 172.369 174.700 0.008 0.000 0.990 446 T CA -2.244 59.862 62.100 0.010 0.000 0.960 446 T CB 1.905 70.778 68.868 0.008 0.000 0.948 446 T HN -0.290 nan 8.240 nan 0.000 0.438 447 P HA -0.157 nan 4.420 nan 0.000 0.218 447 P C -0.055 177.247 177.300 0.003 0.000 1.165 447 P CA 1.401 64.503 63.100 0.004 0.000 0.922 447 P CB -0.104 31.598 31.700 0.003 0.000 0.794 448 D N -0.937 119.464 120.400 0.002 0.000 2.505 448 D HA 0.211 4.851 4.640 0.000 0.000 0.242 448 D C -0.216 176.085 176.300 0.000 0.000 1.136 448 D CA -0.196 53.804 54.000 0.001 0.000 0.954 448 D CB -0.065 40.735 40.800 -0.001 0.000 1.002 448 D HN 0.070 nan 8.370 nan 0.000 0.512 449 S N -0.364 115.338 115.700 0.003 0.000 2.585 449 S HA 0.542 5.012 4.470 0.000 0.000 0.277 449 S C 1.421 176.021 174.600 -0.000 0.000 1.241 449 S CA -0.827 57.375 58.200 0.004 0.000 1.041 449 S CB 1.925 65.134 63.200 0.015 0.000 0.987 449 S HN 0.321 nan 8.310 nan 0.000 0.512 450 K N 2.135 122.532 120.400 -0.004 0.000 2.031 450 K HA 0.253 4.573 4.320 0.000 0.000 0.205 450 K C 1.119 177.714 176.600 -0.008 0.000 1.049 450 K CA 1.706 57.987 56.287 -0.010 0.000 0.939 450 K CB -1.381 31.109 32.500 -0.016 0.000 0.717 450 K HN 1.265 nan 8.250 nan 0.000 0.438 451 V N -2.281 117.640 119.914 0.012 0.000 3.093 451 V HA 0.787 4.907 4.120 0.000 0.000 0.320 451 V C -0.470 175.660 176.094 0.059 0.000 1.093 451 V CA -1.537 60.787 62.300 0.040 0.000 1.016 451 V CB 1.798 33.683 31.823 0.104 0.000 1.096 451 V HN 0.374 nan 8.190 nan 0.000 0.452 452 R N 1.680 122.206 120.500 0.044 0.000 2.803 452 R HA 0.573 4.913 4.340 0.000 0.000 0.276 452 R C -0.989 175.297 176.300 -0.023 0.000 0.978 452 R CA -0.807 55.305 56.100 0.020 0.000 0.939 452 R CB 2.145 32.427 30.300 -0.030 0.000 1.179 452 R HN 0.975 nan 8.270 nan 0.000 0.472 453 M N 2.413 121.956 119.600 -0.095 0.000 2.088 453 M HA 0.262 4.742 4.480 0.000 0.000 0.346 453 M C -1.072 175.048 176.300 -0.299 0.000 1.111 453 M CA -0.695 54.378 55.300 -0.378 0.000 1.017 453 M CB 1.139 33.528 32.600 -0.353 0.000 1.568 453 M HN 0.193 nan 8.290 nan 0.000 0.445 454 V N 6.947 126.657 119.914 -0.340 0.000 2.432 454 V HA 0.364 4.484 4.120 0.000 0.000 0.275 454 V C -0.127 175.829 176.094 -0.230 0.000 1.043 454 V CA -0.440 61.727 62.300 -0.222 0.000 0.925 454 V CB 1.113 32.833 31.823 -0.172 0.000 0.985 454 V HN 0.751 nan 8.190 nan 0.000 0.466 455 I N 6.237 126.715 120.570 -0.152 0.000 2.339 455 I HA 0.502 4.672 4.170 0.000 0.000 0.290 455 I C -0.342 175.728 176.117 -0.078 0.000 0.994 455 I CA -0.016 61.212 61.300 -0.120 0.000 1.191 455 I CB 1.285 39.231 38.000 -0.088 0.000 1.343 455 I HN 0.413 nan 8.210 nan 0.000 0.458 456 I N 5.510 126.040 120.570 -0.066 0.000 2.436 456 I HA 0.458 4.628 4.170 0.000 0.000 0.289 456 I C -0.644 175.458 176.117 -0.026 0.000 1.010 456 I CA -0.339 60.936 61.300 -0.043 0.000 1.098 456 I CB 2.133 40.111 38.000 -0.037 0.000 1.266 456 I HN 0.491 nan 8.210 nan 0.000 0.434 457 T N 3.602 118.143 114.554 -0.020 0.000 2.879 457 T HA 0.823 5.173 4.350 0.000 0.000 0.290 457 T C -0.112 174.583 174.700 -0.008 0.000 0.993 457 T CA -0.853 61.240 62.100 -0.012 0.000 0.975 457 T CB 1.959 70.820 68.868 -0.011 0.000 0.981 457 T HN 1.038 nan 8.240 nan 0.000 0.439 458 G N 3.195 111.994 108.800 -0.003 0.000 2.321 458 G HA2 0.515 4.475 3.960 0.000 0.000 0.298 458 G HA3 0.515 4.475 3.960 0.000 0.000 0.298 458 G C -3.498 171.405 174.900 0.005 0.000 1.385 458 G CA -0.955 44.145 45.100 -0.001 0.000 0.856 458 G HN 0.535 nan 8.290 nan 0.000 0.584 459 P HA 0.348 nan 4.420 nan 0.000 0.276 459 P C -2.055 175.255 177.300 0.017 0.000 1.261 459 P CA -1.340 61.765 63.100 0.008 0.000 0.800 459 P CB 0.754 32.456 31.700 0.004 0.000 1.066 460 P HA -0.235 nan 4.420 nan 0.000 0.216 460 P C 1.166 178.499 177.300 0.055 0.000 1.154 460 P CA 1.818 64.937 63.100 0.032 0.000 0.865 460 P CB -0.223 31.481 31.700 0.007 0.000 0.789 461 E N -0.115 120.101 120.200 0.028 0.000 2.070 461 E HA -0.194 4.156 4.350 0.000 0.000 0.197 461 E C 2.126 178.767 176.600 0.069 0.000 1.004 461 E CA 1.782 58.205 56.400 0.038 0.000 0.805 461 E CB -1.262 28.443 29.700 0.009 0.000 0.744 461 E HN 0.221 nan 8.360 nan 0.000 0.451 462 A N 0.777 123.616 122.820 0.032 0.000 1.929 462 A HA -0.160 4.160 4.320 0.000 0.000 0.216 462 A C 2.091 179.683 177.584 0.013 0.000 1.176 462 A CA 0.973 53.009 52.037 -0.001 0.000 0.628 462 A CB -0.226 18.767 19.000 -0.011 0.000 0.816 462 A HN 0.067 nan 8.150 nan 0.000 0.444 463 Q N -1.216 118.615 119.800 0.051 0.000 2.050 463 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 463 Q C 1.901 177.971 176.000 0.116 0.000 0.980 463 Q CA 1.565 57.407 55.803 0.065 0.000 0.840 463 Q CB -0.598 28.183 28.738 0.071 0.000 0.898 463 Q HN 0.721 nan 8.270 nan 0.000 0.424 464 F N 2.044 122.004 119.950 0.018 0.000 2.075 464 F HA -0.209 4.318 4.527 0.000 0.000 0.297 464 F C 2.129 177.980 175.800 0.085 0.000 1.113 464 F CA 1.555 59.606 58.000 0.086 0.000 1.218 464 F CB -0.020 39.016 39.000 0.060 0.000 0.984 464 F HN -0.038 nan 8.300 nan 0.000 0.472 465 K N 0.297 120.738 120.400 0.068 0.000 2.009 465 K HA -0.179 4.141 4.320 0.000 0.000 0.210 465 K C 2.295 178.709 176.600 -0.309 0.000 1.049 465 K CA 1.456 57.616 56.287 -0.212 0.000 0.929 465 K CB -0.910 31.363 32.500 -0.378 0.000 0.714 465 K HN 0.374 nan 8.250 nan 0.000 0.440 466 A N 1.742 124.440 122.820 -0.205 0.000 1.898 466 A HA -0.200 4.120 4.320 0.000 0.000 0.216 466 A C 2.162 179.695 177.584 -0.085 0.000 1.181 466 A CA 1.322 53.269 52.037 -0.149 0.000 0.620 466 A CB -0.440 18.506 19.000 -0.090 0.000 0.819 466 A HN 0.332 nan 8.150 nan 0.000 0.442 467 Q N -0.853 118.932 119.800 -0.025 0.000 2.079 467 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 467 Q C 2.244 178.250 176.000 0.009 0.000 0.974 467 Q CA 1.091 56.954 55.803 0.101 0.000 0.840 467 Q CB -0.403 28.471 28.738 0.227 0.000 0.898 467 Q HN 0.688 nan 8.270 nan 0.000 0.430 468 G N 1.102 109.686 108.800 -0.360 0.000 2.421 468 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 468 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 468 G C 1.494 176.081 174.900 -0.521 0.000 1.171 468 G CA 0.325 44.763 45.100 -1.104 0.000 0.775 468 G HN 0.108 nan 8.290 nan 0.000 0.543 469 R N 0.090 120.439 120.500 -0.252 0.000 2.120 469 R HA 0.049 4.389 4.340 0.000 0.000 0.234 469 R C 2.555 178.848 176.300 -0.012 0.000 1.123 469 R CA 0.696 56.761 56.100 -0.058 0.000 0.975 469 R CB -0.650 29.676 30.300 0.043 0.000 0.866 469 R HN 0.472 nan 8.270 nan 0.000 0.446 470 I N -0.819 119.736 120.570 -0.026 0.000 2.193 470 I HA -0.265 3.905 4.170 0.000 0.000 0.240 470 I C 1.940 178.025 176.117 -0.053 0.000 1.084 470 I CA 1.103 62.392 61.300 -0.018 0.000 1.365 470 I CB -0.417 37.555 38.000 -0.048 0.000 1.064 470 I HN 0.019 nan 8.210 nan 0.000 0.410 471 Y N 1.100 121.289 120.300 -0.185 0.000 2.193 471 Y HA -0.255 4.296 4.550 0.000 0.000 0.285 471 Y C 2.537 178.315 175.900 -0.202 0.000 1.166 471 Y CA 1.797 59.768 58.100 -0.215 0.000 1.181 471 Y CB -0.960 37.319 38.460 -0.302 0.000 0.976 471 Y HN 0.159 nan 8.280 nan 0.000 0.520 472 G N -0.825 107.941 108.800 -0.057 0.000 2.394 472 G HA2 -0.264 3.696 3.960 0.000 0.000 0.214 472 G HA3 -0.264 3.696 3.960 0.000 0.000 0.214 472 G C 1.620 176.530 174.900 0.016 0.000 1.176 472 G CA 0.945 46.012 45.100 -0.054 0.000 0.786 472 G HN 0.206 nan 8.290 nan 0.000 0.533 473 K N 0.430 120.855 120.400 0.041 0.000 2.113 473 K HA 0.034 4.354 4.320 0.000 0.000 0.208 473 K C 2.415 179.074 176.600 0.100 0.000 1.047 473 K CA 0.967 57.294 56.287 0.066 0.000 0.928 473 K CB -0.513 32.028 32.500 0.068 0.000 0.716 473 K HN 0.364 nan 8.250 nan 0.000 0.446 474 L N -0.130 121.151 121.223 0.096 0.000 2.156 474 L HA -0.127 4.213 4.340 0.000 0.000 0.208 474 L C 2.283 179.339 176.870 0.310 0.000 1.095 474 L CA 0.897 55.877 54.840 0.235 0.000 0.770 474 L CB -0.440 41.700 42.059 0.136 0.000 0.914 474 L HN 0.121 nan 8.230 nan 0.000 0.439 475 K N 1.064 121.553 120.400 0.148 0.000 1.973 475 K HA -0.185 4.135 4.320 0.000 0.000 0.212 475 K C 1.838 178.508 176.600 0.117 0.000 1.047 475 K CA 1.639 58.003 56.287 0.128 0.000 0.937 475 K CB -0.328 32.202 32.500 0.050 0.000 0.721 475 K HN 0.233 nan 8.250 nan 0.000 0.440 476 E N 0.425 120.674 120.200 0.082 0.000 2.068 476 E HA -0.220 4.130 4.350 0.000 0.000 0.207 476 E C 1.426 178.051 176.600 0.041 0.000 1.032 476 E CA 1.648 58.081 56.400 0.054 0.000 0.839 476 E CB -0.191 29.537 29.700 0.047 0.000 0.758 476 E HN 0.332 nan 8.360 nan 0.000 0.457 477 E N 0.634 120.884 120.200 0.083 0.000 2.485 477 E HA -0.033 4.317 4.350 0.000 0.000 0.194 477 E C -0.139 176.330 176.600 -0.218 0.000 1.098 477 E CA 0.000 56.395 56.400 -0.010 0.000 0.878 477 E CB -0.367 29.448 29.700 0.192 0.000 0.939 477 E HN 0.247 nan 8.360 nan 0.000 0.503 478 N N 0.004 118.672 118.700 -0.052 0.000 2.727 478 N HA -0.210 4.530 4.740 0.000 0.000 0.249 478 N C 0.048 175.442 175.510 -0.194 0.000 1.048 478 N CA 0.401 53.402 53.050 -0.081 0.000 0.714 478 N CB -1.356 37.055 38.487 -0.126 0.000 0.959 478 N HN 0.226 nan 8.380 nan 0.000 0.544 479 F N -0.895 119.104 119.950 0.081 0.000 2.416 479 F HA 0.181 4.708 4.527 -0.000 0.000 0.296 479 F C 1.005 176.688 175.800 -0.195 0.000 1.099 479 F CA 0.603 58.582 58.000 -0.035 0.000 1.427 479 F CB 0.177 39.180 39.000 0.005 0.000 1.079 479 F HN -0.026 nan 8.300 nan 0.000 0.536 480 F N -0.504 119.537 119.950 0.152 0.000 2.538 480 F HA 0.722 5.249 4.527 0.000 0.000 0.325 480 F C 0.521 176.349 175.800 0.048 0.000 1.066 480 F CA -1.275 56.779 58.000 0.090 0.000 0.946 480 F CB 1.449 40.505 39.000 0.094 0.000 1.199 480 F HN -0.113 nan 8.300 nan 0.000 0.473 481 G N 1.073 109.996 108.800 0.205 0.000 2.324 481 G HA2 0.461 4.421 3.960 0.000 0.000 0.293 481 G HA3 0.461 4.421 3.960 0.000 0.000 0.293 481 G C -3.266 171.681 174.900 0.079 0.000 1.297 481 G CA -0.927 44.250 45.100 0.128 0.000 0.853 481 G HN 0.431 nan 8.290 nan 0.000 0.535 485 E N 2.103 122.356 120.200 0.089 0.000 2.360 485 E HA 0.139 4.489 4.350 0.000 0.000 0.269 485 E C -0.118 176.438 176.600 -0.073 0.000 1.022 485 E CA -0.251 56.168 56.400 0.032 0.000 0.887 485 E CB 1.547 31.279 29.700 0.053 0.000 0.990 485 E HN 0.239 nan 8.360 nan 0.000 0.426 486 V N 4.434 124.171 119.914 -0.296 0.000 2.485 486 V HA -0.021 4.099 4.120 0.000 0.000 0.287 486 V C 0.577 176.537 176.094 -0.223 0.000 1.022 486 V CA 0.548 62.334 62.300 -0.857 0.000 1.067 486 V CB -0.144 31.273 31.823 -0.677 0.000 0.967 486 V HN 0.438 nan 8.190 nan 0.000 0.479 487 K N 5.797 126.088 120.400 -0.181 0.000 2.244 487 K HA 0.731 5.051 4.320 0.000 0.000 0.260 487 K C -1.088 175.536 176.600 0.039 0.000 0.951 487 K CA -0.602 55.747 56.287 0.104 0.000 0.826 487 K CB 1.966 34.565 32.500 0.165 0.000 1.108 487 K HN 0.503 nan 8.250 nan 0.000 0.433 488 L N 1.642 122.888 121.223 0.039 0.000 2.370 488 L HA 0.415 4.755 4.340 0.000 0.000 0.266 488 L C -0.256 176.667 176.870 0.088 0.000 1.002 488 L CA -0.911 53.902 54.840 -0.044 0.000 0.818 488 L CB 2.235 44.055 42.059 -0.398 0.000 1.325 488 L HN 0.619 nan 8.230 nan 0.000 0.418 489 E N 0.732 121.002 120.200 0.116 0.000 2.301 489 E HA 0.451 4.801 4.350 0.000 0.000 0.275 489 E C -1.304 175.460 176.600 0.273 0.000 1.030 489 E CA -0.228 56.281 56.400 0.181 0.000 0.852 489 E CB 1.327 31.103 29.700 0.127 0.000 1.060 489 E HN 0.517 nan 8.360 nan 0.000 0.401 490 T N 3.556 118.284 114.554 0.290 0.000 2.971 490 T HA 0.300 4.650 4.350 0.000 0.000 0.304 490 T C -1.350 173.600 174.700 0.416 0.000 1.038 490 T CA -0.647 61.599 62.100 0.244 0.000 1.007 490 T CB 0.807 69.774 68.868 0.164 0.000 1.055 490 T HN 0.440 nan 8.240 nan 0.000 0.451 491 H N 2.358 121.564 119.070 0.226 0.000 2.469 491 H HA 0.691 5.247 4.556 -0.000 0.000 0.342 491 H C -0.069 175.312 175.328 0.087 0.000 1.115 491 H CA -1.163 54.987 56.048 0.170 0.000 1.204 491 H CB 1.776 31.687 29.762 0.249 0.000 1.492 491 H HN 0.523 nan 8.280 nan 0.000 0.499 492 I N -0.201 120.476 120.570 0.179 0.000 2.509 492 I HA 0.517 4.687 4.170 0.000 0.000 0.293 492 I C -0.421 175.740 176.117 0.072 0.000 1.020 492 I CA -1.202 60.158 61.300 0.101 0.000 1.088 492 I CB 2.018 40.057 38.000 0.066 0.000 1.267 492 I HN 0.342 nan 8.210 nan 0.000 0.430 493 R N 4.613 125.148 120.500 0.058 0.000 2.357 493 R HA 0.620 4.960 4.340 0.000 0.000 0.296 493 R C -0.559 175.755 176.300 0.024 0.000 1.052 493 R CA -0.495 55.628 56.100 0.039 0.000 0.988 493 R CB 2.040 32.363 30.300 0.039 0.000 1.025 493 R HN 0.731 nan 8.270 nan 0.000 0.469 494 V N 0.160 120.082 119.914 0.014 0.000 2.925 494 V HA 0.498 4.618 4.120 0.000 0.000 0.311 494 V C -2.663 173.435 176.094 0.006 0.000 1.104 494 V CA -3.088 59.217 62.300 0.009 0.000 0.954 494 V CB 2.249 34.075 31.823 0.006 0.000 1.022 494 V HN 0.491 nan 8.190 nan 0.000 0.427 495 P HA 0.027 nan 4.420 nan 0.000 0.257 495 P C 0.878 178.178 177.300 0.001 0.000 1.153 495 P CA 1.203 64.305 63.100 0.003 0.000 0.762 495 P CB 0.630 32.332 31.700 0.002 0.000 0.743 496 A N 3.972 126.792 122.820 0.000 0.000 2.019 496 A HA -0.181 4.139 4.320 0.000 0.000 0.219 496 A C 2.124 179.707 177.584 -0.002 0.000 1.164 496 A CA 2.002 54.038 52.037 -0.002 0.000 0.644 496 A CB -1.258 17.741 19.000 -0.001 0.000 0.805 496 A HN 0.572 nan 8.150 nan 0.000 0.449 497 S N 0.056 115.755 115.700 -0.001 0.000 2.382 497 S HA 0.060 4.530 4.470 0.000 0.000 0.228 497 S C 1.948 176.546 174.600 -0.002 0.000 1.027 497 S CA 1.143 59.342 58.200 -0.002 0.000 0.991 497 S CB -0.503 62.697 63.200 -0.001 0.000 0.823 497 S HN 0.849 nan 8.310 nan 0.000 0.469 498 A N 1.329 124.148 122.820 -0.002 0.000 2.081 498 A HA 0.662 4.982 4.320 0.000 0.000 0.214 498 A C 2.284 179.866 177.584 -0.003 0.000 1.158 498 A CA 0.787 52.823 52.037 -0.002 0.000 0.724 498 A CB -0.949 18.050 19.000 -0.001 0.000 0.826 498 A HN 0.722 nan 8.150 nan 0.000 0.463 499 A N -0.300 122.518 122.820 -0.004 0.000 2.125 499 A HA 0.142 4.462 4.320 0.000 0.000 0.219 499 A C 2.104 179.684 177.584 -0.007 0.000 1.156 499 A CA 1.593 53.627 52.037 -0.006 0.000 0.671 499 A CB -0.854 18.142 19.000 -0.008 0.000 0.794 499 A HN 0.625 nan 8.150 nan 0.000 0.459 500 G N -1.126 107.670 108.800 -0.006 0.000 2.494 500 G HA2 -0.084 3.876 3.960 0.000 0.000 0.216 500 G HA3 -0.084 3.876 3.960 0.000 0.000 0.216 500 G C 1.642 176.539 174.900 -0.005 0.000 1.140 500 G CA 0.175 45.272 45.100 -0.006 0.000 0.801 500 G HN 0.393 nan 8.290 nan 0.000 0.536 501 R N 0.260 120.757 120.500 -0.004 0.000 2.115 501 R HA 0.031 4.371 4.340 0.000 0.000 0.226 501 R C 2.530 178.828 176.300 -0.005 0.000 1.100 501 R CA 0.593 56.690 56.100 -0.004 0.000 0.980 501 R CB -0.687 29.611 30.300 -0.004 0.000 0.875 501 R HN 0.343 nan 8.270 nan 0.000 0.445 502 V N 1.386 121.297 119.914 -0.005 0.000 2.427 502 V HA -0.174 3.946 4.120 0.000 0.000 0.248 502 V C 2.335 178.426 176.094 -0.006 0.000 1.051 502 V CA 1.404 63.700 62.300 -0.005 0.000 1.048 502 V CB -0.314 31.506 31.823 -0.005 0.000 0.666 502 V HN 0.194 nan 8.190 nan 0.000 0.456 503 I N -0.173 120.394 120.570 -0.007 0.000 2.286 503 I HA 0.172 4.342 4.170 0.000 0.000 0.245 503 I C 1.409 177.523 176.117 -0.005 0.000 1.104 503 I CA 1.025 62.321 61.300 -0.007 0.000 1.397 503 I CB -0.877 37.118 38.000 -0.007 0.000 1.072 503 I HN 0.499 nan 8.210 nan 0.000 0.417 504 G N 1.681 110.478 108.800 -0.005 0.000 2.846 504 G HA2 -0.258 3.702 3.960 0.000 0.000 0.660 504 G HA3 -0.258 3.702 3.960 0.000 0.000 0.660 504 G C -0.306 174.592 174.900 -0.004 0.000 1.464 504 G CA -0.674 44.424 45.100 -0.004 0.000 0.891 504 G HN 0.290 nan 8.290 nan 0.000 0.552 505 K N 0.975 121.373 120.400 -0.003 0.000 2.395 505 K HA 0.370 4.690 4.320 0.000 0.000 0.283 505 K C 1.412 178.010 176.600 -0.003 0.000 1.068 505 K CA 1.177 57.462 56.287 -0.003 0.000 1.039 505 K CB 0.030 32.529 32.500 -0.003 0.000 0.924 505 K HN 2.178 nan 8.250 nan 0.000 0.468 506 G N 2.895 111.693 108.800 -0.003 0.000 2.305 506 G HA2 -0.278 3.682 3.960 0.000 0.000 0.287 506 G HA3 -0.278 3.682 3.960 0.000 0.000 0.287 506 G C 0.652 175.550 174.900 -0.003 0.000 1.036 506 G CA 0.397 45.496 45.100 -0.003 0.000 0.887 506 G HN 1.095 nan 8.290 nan 0.000 0.505 507 G N -0.929 107.868 108.800 -0.004 0.000 2.305 507 G HA2 -0.318 3.642 3.960 0.000 0.000 0.287 507 G HA3 -0.318 3.642 3.960 0.000 0.000 0.287 507 G C 1.045 175.943 174.900 -0.003 0.000 1.036 507 G CA 1.308 46.406 45.100 -0.004 0.000 0.887 507 G HN 0.933 nan 8.290 nan 0.000 0.505 508 K N -1.024 119.375 120.400 -0.003 0.000 2.243 508 K HA 0.020 4.340 4.320 0.000 0.000 0.201 508 K C 2.500 179.099 176.600 -0.003 0.000 1.051 508 K CA 1.311 57.597 56.287 -0.002 0.000 0.970 508 K CB -0.014 32.485 32.500 -0.002 0.000 0.755 508 K HN 0.378 nan 8.250 nan 0.000 0.465 509 T N 1.236 115.788 114.554 -0.004 0.000 2.698 509 T HA -0.103 4.247 4.350 0.000 0.000 0.260 509 T C 1.925 176.623 174.700 -0.004 0.000 1.044 509 T CA 0.952 63.050 62.100 -0.004 0.000 1.149 509 T CB -0.296 68.570 68.868 -0.004 0.000 0.864 509 T HN -0.019 nan 8.240 nan 0.000 0.419 510 V N 2.517 122.428 119.914 -0.005 0.000 2.568 510 V HA -0.216 3.904 4.120 0.000 0.000 0.253 510 V C 2.281 178.373 176.094 -0.004 0.000 1.072 510 V CA 2.298 64.596 62.300 -0.005 0.000 1.084 510 V CB -0.731 31.088 31.823 -0.006 0.000 0.676 510 V HN 0.531 nan 8.190 nan 0.000 0.469 511 N N 0.211 118.909 118.700 -0.003 0.000 2.084 511 N HA -0.244 4.496 4.740 0.000 0.000 0.190 511 N C 1.944 177.453 175.510 -0.001 0.000 1.030 511 N CA 2.204 55.254 53.050 -0.001 0.000 0.849 511 N CB -0.356 38.131 38.487 -0.001 0.000 1.012 511 N HN 0.655 nan 8.380 nan 0.000 0.423 512 E N -0.171 120.028 120.200 -0.002 0.000 2.106 512 E HA -0.126 4.224 4.350 0.000 0.000 0.192 512 E C 2.020 178.618 176.600 -0.003 0.000 0.984 512 E CA 0.615 57.014 56.400 -0.002 0.000 0.806 512 E CB -0.099 29.599 29.700 -0.003 0.000 0.750 512 E HN 0.415 nan 8.360 nan 0.000 0.458 513 L N 0.679 121.899 121.223 -0.005 0.000 2.013 513 L HA -0.286 4.054 4.340 0.000 0.000 0.212 513 L C 2.710 179.575 176.870 -0.009 0.000 1.073 513 L CA 1.709 56.545 54.840 -0.008 0.000 0.753 513 L CB -0.323 41.731 42.059 -0.008 0.000 0.890 513 L HN 0.251 nan 8.230 nan 0.000 0.432 514 Q N -0.768 119.029 119.800 -0.006 0.000 2.119 514 Q HA -0.178 4.162 4.340 0.000 0.000 0.201 514 Q C 2.010 178.009 176.000 -0.001 0.000 0.972 514 Q CA 1.289 57.089 55.803 -0.005 0.000 0.847 514 Q CB -0.154 28.583 28.738 -0.001 0.000 0.903 514 Q HN 0.507 nan 8.270 nan 0.000 0.433 515 N N 0.775 119.476 118.700 0.002 0.000 2.058 515 N HA -0.121 4.619 4.740 0.000 0.000 0.191 515 N C 1.851 177.364 175.510 0.006 0.000 1.037 515 N CA 1.063 54.117 53.050 0.006 0.000 0.848 515 N CB -0.293 38.196 38.487 0.004 0.000 1.021 515 N HN 0.206 nan 8.380 nan 0.000 0.422 516 L N 0.320 121.543 121.223 0.001 0.000 2.046 516 L HA -0.124 4.216 4.340 0.000 0.000 0.208 516 L C 2.239 179.110 176.870 0.002 0.000 1.077 516 L CA 1.746 56.586 54.840 0.001 0.000 0.747 516 L CB -0.801 41.256 42.059 -0.004 0.000 0.896 516 L HN 0.388 nan 8.230 nan 0.000 0.432 517 T N -4.694 109.855 114.554 -0.007 0.000 3.015 517 T HA 0.365 4.715 4.350 0.000 0.000 0.250 517 T C 1.260 175.943 174.700 -0.029 0.000 1.057 517 T CA 0.539 62.628 62.100 -0.019 0.000 1.066 517 T CB 0.738 69.582 68.868 -0.040 0.000 0.959 517 T HN 0.345 nan 8.240 nan 0.000 0.488 518 A N 0.715 123.527 122.820 -0.014 0.000 3.396 518 A HA 0.066 4.386 4.320 0.000 0.000 0.267 518 A C 0.875 178.429 177.584 -0.050 0.000 1.139 518 A CA 0.816 52.849 52.037 -0.006 0.000 1.115 518 A CB -2.409 16.618 19.000 0.045 0.000 1.133 518 A HN 1.740 nan 8.150 nan 0.000 0.920 519 A N 0.111 122.885 122.820 -0.076 0.000 2.354 519 A HA 0.543 4.863 4.320 0.000 0.000 0.269 519 A C 0.245 177.816 177.584 -0.022 0.000 1.109 519 A CA 0.131 52.126 52.037 -0.070 0.000 0.800 519 A CB 0.106 19.059 19.000 -0.077 0.000 1.045 519 A HN 0.609 nan 8.150 nan 0.000 0.489 520 E N 0.498 120.697 120.200 -0.003 0.000 2.344 520 E HA 0.379 4.729 4.350 0.000 0.000 0.270 520 E C -0.973 175.632 176.600 0.009 0.000 1.021 520 E CA 0.024 56.429 56.400 0.009 0.000 0.887 520 E CB 0.939 30.651 29.700 0.021 0.000 0.997 520 E HN 0.319 nan 8.360 nan 0.000 0.429 521 V N 3.918 123.835 119.914 0.004 0.000 2.525 521 V HA 0.313 4.433 4.120 0.000 0.000 0.299 521 V C -0.587 175.506 176.094 -0.003 0.000 1.034 521 V CA -0.836 61.466 62.300 0.003 0.000 0.863 521 V CB 1.813 33.635 31.823 -0.001 0.000 0.999 521 V HN 0.377 nan 8.190 nan 0.000 0.423 522 V N 5.031 124.940 119.914 -0.008 0.000 2.588 522 V HA 0.499 4.619 4.120 0.000 0.000 0.304 522 V C -0.403 175.671 176.094 -0.032 0.000 1.042 522 V CA -0.697 61.591 62.300 -0.019 0.000 0.877 522 V CB 2.273 34.081 31.823 -0.024 0.000 0.996 522 V HN 0.581 nan 8.190 nan 0.000 0.425 523 V N 6.092 125.988 119.914 -0.029 0.000 2.275 523 V HA 0.314 4.434 4.120 0.000 0.000 0.272 523 V C -2.319 173.752 176.094 -0.038 0.000 1.028 523 V CA -1.939 60.340 62.300 -0.036 0.000 0.810 523 V CB 1.116 32.925 31.823 -0.024 0.000 1.043 523 V HN 0.745 nan 8.190 nan 0.000 0.453 524 P HA 0.042 nan 4.420 nan 0.000 0.258 524 P C 0.019 177.298 177.300 -0.034 0.000 1.172 524 P CA 0.274 63.346 63.100 -0.047 0.000 0.762 524 P CB 0.304 31.965 31.700 -0.064 0.000 0.764 525 R N 3.049 123.534 120.500 -0.025 0.000 2.539 525 R HA 0.173 4.513 4.340 0.000 0.000 0.275 525 R C 0.424 176.713 176.300 -0.018 0.000 1.077 525 R CA -0.069 56.019 56.100 -0.019 0.000 1.097 525 R CB -0.219 30.072 30.300 -0.015 0.000 1.018 525 R HN 0.624 nan 8.270 nan 0.000 0.483 526 D N 1.288 121.679 120.400 -0.015 0.000 3.092 526 D HA -0.156 4.484 4.640 0.000 0.000 0.253 526 D C -1.027 175.265 176.300 -0.014 0.000 1.063 526 D CA 0.660 54.652 54.000 -0.012 0.000 0.886 526 D CB -0.052 40.741 40.800 -0.012 0.000 1.021 526 D HN 0.494 nan 8.370 nan 0.000 0.425 527 Q N 0.628 120.420 119.800 -0.013 0.000 2.356 527 Q HA 0.356 4.696 4.340 0.000 0.000 0.270 527 Q C -0.146 175.848 176.000 -0.009 0.000 1.058 527 Q CA -0.670 55.124 55.803 -0.014 0.000 0.802 527 Q CB 1.602 30.328 28.738 -0.020 0.000 1.303 527 Q HN 0.316 nan 8.270 nan 0.000 0.444 528 T N 0.658 115.208 114.554 -0.007 0.000 2.738 528 T HA 0.365 4.715 4.350 0.000 0.000 0.294 528 T C -2.355 172.345 174.700 -0.000 0.000 0.914 528 T CA -1.560 60.538 62.100 -0.003 0.000 1.052 528 T CB 0.257 69.125 68.868 -0.000 0.000 0.897 528 T HN 0.263 nan 8.240 nan 0.000 0.522 529 P HA 0.078 nan 4.420 nan 0.000 0.258 529 P C 0.472 177.775 177.300 0.006 0.000 1.187 529 P CA -0.031 63.071 63.100 0.003 0.000 0.767 529 P CB 0.230 31.932 31.700 0.002 0.000 0.770 530 D N 3.383 123.789 120.400 0.010 0.000 2.278 530 D HA -0.171 4.469 4.640 0.000 0.000 0.234 530 D C 1.383 177.690 176.300 0.011 0.000 1.344 530 D CA 0.079 54.088 54.000 0.013 0.000 0.892 530 D CB 0.474 41.285 40.800 0.020 0.000 1.204 530 D HN 0.483 nan 8.370 nan 0.000 0.489 531 E N 0.850 121.057 120.200 0.011 0.000 2.119 531 E HA -0.360 3.990 4.350 0.000 0.000 0.221 531 E C 0.614 177.218 176.600 0.008 0.000 1.062 531 E CA 1.724 58.130 56.400 0.009 0.000 0.894 531 E CB -1.014 28.692 29.700 0.009 0.000 0.785 531 E HN 0.653 nan 8.360 nan 0.000 0.472 532 N N 2.259 120.964 118.700 0.009 0.000 2.441 532 N HA -0.010 4.730 4.740 0.000 0.000 0.225 532 N C -0.425 175.089 175.510 0.007 0.000 1.208 532 N CA 0.870 53.925 53.050 0.007 0.000 0.847 532 N CB -0.122 38.370 38.487 0.008 0.000 1.121 532 N HN 0.250 nan 8.380 nan 0.000 0.479 533 D N 0.737 121.141 120.400 0.006 0.000 2.746 533 D HA -0.179 4.461 4.640 0.000 0.000 0.236 533 D C -0.801 175.502 176.300 0.005 0.000 1.129 533 D CA 1.010 55.012 54.000 0.005 0.000 0.691 533 D CB -1.068 39.734 40.800 0.003 0.000 1.077 533 D HN 0.451 nan 8.370 nan 0.000 0.432 534 Q N -0.771 119.033 119.800 0.007 0.000 2.345 534 Q HA 0.694 5.034 4.340 0.000 0.000 0.268 534 Q C 0.141 176.145 176.000 0.006 0.000 1.054 534 Q CA -0.961 54.846 55.803 0.007 0.000 0.835 534 Q CB 2.448 31.193 28.738 0.012 0.000 1.339 534 Q HN 0.175 nan 8.270 nan 0.000 0.447 535 V N -1.156 118.759 119.914 0.001 0.000 3.177 535 V HA 0.715 4.835 4.120 0.000 0.000 0.319 535 V C -0.218 175.871 176.094 -0.009 0.000 1.125 535 V CA -1.115 61.182 62.300 -0.006 0.000 1.029 535 V CB 1.286 33.101 31.823 -0.013 0.000 1.119 535 V HN 0.823 nan 8.190 nan 0.000 0.452 536 I N -0.157 120.395 120.570 -0.031 0.000 2.498 536 I HA 0.823 4.993 4.170 0.000 0.000 0.301 536 I C -0.661 175.415 176.117 -0.068 0.000 0.984 536 I CA -0.844 60.427 61.300 -0.048 0.000 1.204 536 I CB 1.902 39.835 38.000 -0.112 0.000 1.362 536 I HN 0.428 nan 8.210 nan 0.000 0.471 537 V N 5.136 125.026 119.914 -0.040 0.000 2.427 537 V HA 0.393 4.513 4.120 0.000 0.000 0.286 537 V C 0.150 176.220 176.094 -0.041 0.000 1.034 537 V CA -0.703 61.574 62.300 -0.038 0.000 0.893 537 V CB 1.175 32.995 31.823 -0.005 0.000 0.982 537 V HN 0.709 nan 8.190 nan 0.000 0.452 538 K N 4.677 125.035 120.400 -0.070 0.000 2.143 538 K HA 0.706 5.026 4.320 0.000 0.000 0.272 538 K C -0.950 175.690 176.600 0.066 0.000 1.001 538 K CA -0.257 56.029 56.287 -0.002 0.000 0.915 538 K CB 1.373 33.829 32.500 -0.073 0.000 1.047 538 K HN 0.552 nan 8.250 nan 0.000 0.458 539 I N 4.328 124.979 120.570 0.134 0.000 2.468 539 I HA 0.293 4.463 4.170 0.000 0.000 0.285 539 I C -1.146 175.038 176.117 0.111 0.000 1.039 539 I CA -0.885 60.471 61.300 0.093 0.000 1.074 539 I CB 1.418 39.465 38.000 0.079 0.000 1.228 539 I HN 0.356 nan 8.210 nan 0.000 0.436 540 I N 5.453 126.069 120.570 0.077 0.000 2.389 540 I HA 0.848 5.018 4.170 0.000 0.000 0.288 540 I C 0.443 176.591 176.117 0.053 0.000 0.999 540 I CA -0.048 61.303 61.300 0.085 0.000 1.129 540 I CB 1.769 39.815 38.000 0.077 0.000 1.288 540 I HN 0.679 nan 8.210 nan 0.000 0.444 541 G N 3.119 111.963 108.800 0.073 0.000 2.550 541 G HA2 0.498 4.458 3.960 0.000 0.000 0.293 541 G HA3 0.498 4.458 3.960 0.000 0.000 0.293 541 G C -1.390 173.565 174.900 0.091 0.000 1.402 541 G CA -0.819 44.272 45.100 -0.014 0.000 0.784 541 G HN 0.712 nan 8.290 nan 0.000 0.482 542 H N -1.446 117.683 119.070 0.099 0.000 2.597 542 H HA 0.591 5.147 4.556 -0.000 0.000 0.370 542 H C 1.312 176.532 175.328 -0.179 0.000 1.281 542 H CA -0.214 55.879 56.048 0.074 0.000 1.422 542 H CB 0.573 30.367 29.762 0.054 0.000 1.524 542 H HN 0.360 nan 8.280 nan 0.000 0.607 543 F N 0.857 120.474 119.950 -0.556 0.000 2.025 543 F HA -0.280 4.247 4.527 -0.000 0.000 0.297 543 F C 1.558 176.995 175.800 -0.606 0.000 1.132 543 F CA 1.573 58.864 58.000 -1.181 0.000 1.191 543 F CB -0.813 37.381 39.000 -1.344 0.000 0.963 543 F HN 0.556 nan 8.300 nan 0.000 0.481 544 Y N 0.463 120.593 120.300 -0.283 0.000 2.256 544 Y HA -0.143 4.408 4.550 0.000 0.000 0.288 544 Y C 2.609 178.355 175.900 -0.257 0.000 1.155 544 Y CA 1.110 59.042 58.100 -0.279 0.000 1.203 544 Y CB -1.577 36.909 38.460 0.042 0.000 0.980 544 Y HN 0.214 nan 8.280 nan 0.000 0.530 545 A N -0.914 121.772 122.820 -0.223 0.000 1.873 545 A HA -0.204 4.116 4.320 0.000 0.000 0.215 545 A C 2.511 179.940 177.584 -0.258 0.000 1.186 545 A CA 1.903 53.729 52.037 -0.351 0.000 0.616 545 A CB -1.168 17.326 19.000 -0.843 0.000 0.823 545 A HN 0.385 nan 8.150 nan 0.000 0.442 546 S N -1.118 114.401 115.700 -0.302 0.000 2.402 546 S HA -0.173 4.297 4.470 0.000 0.000 0.229 546 S C 2.118 176.602 174.600 -0.193 0.000 1.021 546 S CA 1.499 59.585 58.200 -0.189 0.000 0.974 546 S CB -0.355 62.779 63.200 -0.110 0.000 0.800 546 S HN 0.563 nan 8.310 nan 0.000 0.484 547 Q N 0.528 120.137 119.800 -0.319 0.000 2.049 547 Q HA -0.022 4.318 4.340 0.000 0.000 0.198 547 Q C 2.187 178.132 176.000 -0.093 0.000 0.971 547 Q CA 1.387 57.057 55.803 -0.221 0.000 0.833 547 Q CB -0.591 27.964 28.738 -0.305 0.000 0.896 547 Q HN 0.663 nan 8.270 nan 0.000 0.434 548 M N 0.251 119.800 119.600 -0.084 0.000 2.117 548 M HA -0.123 4.357 4.480 0.000 0.000 0.262 548 M C 2.033 178.308 176.300 -0.041 0.000 1.065 548 M CA 1.699 56.973 55.300 -0.044 0.000 1.114 548 M CB -0.116 32.467 32.600 -0.029 0.000 1.361 548 M HN 0.167 nan 8.290 nan 0.000 0.408 549 A N 0.026 122.815 122.820 -0.053 0.000 1.908 549 A HA -0.244 4.076 4.320 0.000 0.000 0.218 549 A C 1.945 179.516 177.584 -0.022 0.000 1.181 549 A CA 1.942 53.958 52.037 -0.035 0.000 0.627 549 A CB -0.834 18.144 19.000 -0.038 0.000 0.818 549 A HN 0.723 nan 8.150 nan 0.000 0.445 550 Q N -1.262 118.524 119.800 -0.024 0.000 2.119 550 Q HA -0.149 4.191 4.340 0.000 0.000 0.201 550 Q C 2.364 178.360 176.000 -0.008 0.000 0.972 550 Q CA 1.108 56.906 55.803 -0.008 0.000 0.847 550 Q CB -0.126 28.611 28.738 -0.002 0.000 0.903 550 Q HN 0.383 nan 8.270 nan 0.000 0.433 551 R N 0.873 121.364 120.500 -0.015 0.000 2.062 551 R HA -0.027 4.313 4.340 0.000 0.000 0.231 551 R C 2.066 178.357 176.300 -0.014 0.000 1.136 551 R CA 0.981 57.072 56.100 -0.015 0.000 0.948 551 R CB -0.500 29.786 30.300 -0.024 0.000 0.845 551 R HN 0.106 nan 8.270 nan 0.000 0.430 552 K N 0.820 121.211 120.400 -0.016 0.000 2.015 552 K HA -0.140 4.180 4.320 0.000 0.000 0.216 552 K C 2.272 178.867 176.600 -0.009 0.000 1.052 552 K CA 1.459 57.738 56.287 -0.013 0.000 0.937 552 K CB -0.737 31.755 32.500 -0.014 0.000 0.719 552 K HN 0.212 nan 8.250 nan 0.000 0.446 553 I N 1.218 121.784 120.570 -0.007 0.000 2.151 553 I HA -0.304 3.866 4.170 0.000 0.000 0.243 553 I C 2.397 178.513 176.117 -0.002 0.000 1.080 553 I CA 1.220 62.518 61.300 -0.003 0.000 1.339 553 I CB -0.171 37.830 38.000 0.001 0.000 1.039 553 I HN 0.131 nan 8.210 nan 0.000 0.409 554 R N 0.680 121.179 120.500 -0.002 0.000 2.127 554 R HA -0.160 4.180 4.340 0.000 0.000 0.238 554 R C 1.674 177.972 176.300 -0.004 0.000 1.134 554 R CA 1.259 57.358 56.100 -0.001 0.000 0.975 554 R CB -1.037 29.262 30.300 -0.001 0.000 0.865 554 R HN 0.443 nan 8.270 nan 0.000 0.447 555 D N 0.724 121.120 120.400 -0.007 0.000 2.075 555 D HA -0.069 4.571 4.640 0.000 0.000 0.196 555 D C 2.116 178.413 176.300 -0.006 0.000 0.985 555 D CA 0.906 54.901 54.000 -0.008 0.000 0.834 555 D CB -0.411 40.383 40.800 -0.010 0.000 0.987 555 D HN 0.092 nan 8.370 nan 0.000 0.452 556 I N 0.959 121.525 120.570 -0.006 0.000 2.147 556 I HA -0.331 3.839 4.170 0.000 0.000 0.245 556 I C 2.470 178.585 176.117 -0.004 0.000 1.059 556 I CA 1.043 62.340 61.300 -0.005 0.000 1.320 556 I CB -0.350 37.647 38.000 -0.004 0.000 1.021 556 I HN 0.071 nan 8.210 nan 0.000 0.415 557 L N 0.271 121.492 121.223 -0.003 0.000 2.017 557 L HA -0.208 4.132 4.340 0.000 0.000 0.208 557 L C 2.934 179.803 176.870 -0.002 0.000 1.073 557 L CA 1.471 56.310 54.840 -0.001 0.000 0.745 557 L CB -0.891 41.169 42.059 0.000 0.000 0.894 557 L HN 0.284 nan 8.230 nan 0.000 0.432 558 A N -0.064 122.754 122.820 -0.003 0.000 1.948 558 A HA -0.280 4.040 4.320 0.000 0.000 0.220 558 A C 2.198 179.780 177.584 -0.004 0.000 1.177 558 A CA 1.858 53.893 52.037 -0.003 0.000 0.636 558 A CB -0.490 18.508 19.000 -0.005 0.000 0.815 558 A HN 0.546 nan 8.150 nan 0.000 0.449 559 Q N -0.621 119.177 119.800 -0.004 0.000 2.046 559 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 559 Q C 2.039 178.037 176.000 -0.003 0.000 0.975 559 Q CA 1.502 57.303 55.803 -0.004 0.000 0.836 559 Q CB -0.437 28.298 28.738 -0.004 0.000 0.896 559 Q HN 0.459 nan 8.270 nan 0.000 0.428 560 V N 1.574 121.487 119.914 -0.003 0.000 2.453 560 V HA -0.274 3.846 4.120 0.000 0.000 0.252 560 V C 1.888 177.981 176.094 -0.002 0.000 1.068 560 V CA 1.749 64.047 62.300 -0.002 0.000 1.070 560 V CB -0.474 31.348 31.823 -0.002 0.000 0.664 560 V HN 0.288 nan 8.190 nan 0.000 0.461 561 K N -0.436 119.963 120.400 -0.002 0.000 2.519 561 K HA -0.108 4.212 4.320 0.000 0.000 0.196 561 K C 1.113 177.711 176.600 -0.002 0.000 1.041 561 K CA 0.529 56.815 56.287 -0.002 0.000 0.954 561 K CB -0.075 32.424 32.500 -0.002 0.000 0.774 561 K HN 0.636 nan 8.250 nan 0.000 0.480 562 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 562 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 562 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 562 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 562 Q HN 0.000 nan 8.270 nan 0.000 0.481