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 1iv2_1_C DATA FIRST_RESID 402 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAM HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAM RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLMR LPQDRIGLTF KTSEGLAPSH VQARAVVLLD 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 402 R HA 0.000 nan 4.340 nan 0.000 0.208 402 R C 0.000 176.287 176.300 -0.021 0.000 0.893 402 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 402 R CB 0.000 30.212 30.300 -0.147 0.000 0.687 403 I N 0.074 120.629 120.570 -0.026 0.000 2.934 403 I HA 0.835 5.005 4.170 -0.000 0.000 0.306 403 I C -0.874 175.259 176.117 0.027 0.000 1.110 403 I CA -0.557 60.752 61.300 0.014 0.000 1.019 403 I CB 2.568 40.579 38.000 0.019 0.000 1.227 403 I HN 0.751 nan 8.210 nan 0.000 0.434 404 G N 3.531 112.372 108.800 0.068 0.000 2.706 404 G HA2 0.525 4.485 3.960 -0.000 0.000 0.297 404 G HA3 0.525 4.485 3.960 -0.000 0.000 0.297 404 G C -2.562 172.433 174.900 0.158 0.000 1.403 404 G CA -0.338 44.818 45.100 0.094 0.000 0.954 404 G HN 0.511 nan 8.290 nan 0.000 0.500 405 Y N 0.503 120.814 120.300 0.017 0.000 2.442 405 Y HA 0.720 5.270 4.550 -0.000 0.000 0.344 405 Y C 0.095 176.010 175.900 0.025 0.000 0.976 405 Y CA -0.456 57.655 58.100 0.019 0.000 1.040 405 Y CB 2.338 40.804 38.460 0.010 0.000 1.228 405 Y HN 0.886 nan 8.280 nan 0.000 0.451 406 G N 4.182 112.632 108.800 -0.583 0.000 2.690 406 G HA2 0.633 4.593 3.960 -0.000 0.000 0.293 406 G HA3 0.633 4.593 3.960 -0.000 0.000 0.293 406 G C -1.881 172.717 174.900 -0.502 0.000 1.399 406 G CA -0.947 43.921 45.100 -0.386 0.000 0.890 406 G HN 0.583 nan 8.290 nan 0.000 0.485 407 E N -0.423 119.621 120.200 -0.261 0.000 2.416 407 E HA 0.578 4.928 4.350 -0.000 0.000 0.273 407 E C -1.789 174.780 176.600 -0.052 0.000 0.935 407 E CA -0.813 55.488 56.400 -0.165 0.000 0.784 407 E CB 3.122 32.753 29.700 -0.116 0.000 1.301 407 E HN 0.407 nan 8.360 nan 0.000 0.454 408 D N -0.027 120.363 120.400 -0.017 0.000 2.654 408 D HA 0.437 5.077 4.640 -0.000 0.000 0.231 408 D C -1.801 174.490 176.300 -0.015 0.000 1.239 408 D CA -0.271 53.737 54.000 0.013 0.000 0.790 408 D CB 1.911 42.779 40.800 0.113 0.000 1.480 408 D HN 0.427 nan 8.370 nan 0.000 0.442 409 S N 1.200 116.836 115.700 -0.108 0.000 2.579 409 S HA 0.709 5.179 4.470 -0.000 0.000 0.272 409 S C -1.460 172.931 174.600 -0.349 0.000 1.141 409 S CA -0.836 57.321 58.200 -0.072 0.000 0.843 409 S CB 1.904 65.115 63.200 0.018 0.000 1.122 409 S HN 0.484 nan 8.310 nan 0.000 0.468 410 H N 0.223 119.357 119.070 0.106 0.000 2.894 410 H HA 0.463 5.018 4.556 -0.000 0.000 0.367 410 H C -0.528 174.701 175.328 -0.166 0.000 1.144 410 H CA -0.644 55.413 56.048 0.014 0.000 1.180 410 H CB 2.032 31.782 29.762 -0.021 0.000 1.758 410 H HN 0.713 nan 8.280 nan 0.000 0.541 411 R N 1.789 122.141 120.500 -0.246 0.000 2.590 411 R HA 0.252 4.592 4.340 -0.000 0.000 0.274 411 R C -0.587 175.579 176.300 -0.223 0.000 1.061 411 R CA -0.190 55.576 56.100 -0.556 0.000 1.081 411 R CB 0.386 30.461 30.300 -0.375 0.000 0.984 411 R HN 0.394 nan 8.270 nan 0.000 0.448 412 L N 3.469 124.564 121.223 -0.213 0.000 2.322 412 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 412 L C -0.094 176.725 176.870 -0.085 0.000 1.014 412 L CA -0.411 54.366 54.840 -0.104 0.000 0.815 412 L CB 1.813 43.830 42.059 -0.070 0.000 1.247 412 L HN 0.627 nan 8.230 nan 0.000 0.421 413 E N 2.110 122.271 120.200 -0.066 0.000 2.277 413 E HA 0.326 4.676 4.350 -0.000 0.000 0.266 413 E C -1.002 175.571 176.600 -0.045 0.000 0.901 413 E CA -0.886 55.484 56.400 -0.050 0.000 0.782 413 E CB 2.253 31.927 29.700 -0.042 0.000 1.228 413 E HN 0.504 nan 8.360 nan 0.000 0.424 414 E N -0.055 120.124 120.200 -0.036 0.000 2.404 414 E HA 0.199 4.549 4.350 -0.000 0.000 0.261 414 E C 0.547 177.126 176.600 -0.034 0.000 1.074 414 E CA 0.280 56.659 56.400 -0.034 0.000 0.917 414 E CB 0.389 30.074 29.700 -0.026 0.000 0.965 414 E HN 0.839 nan 8.360 nan 0.000 0.433 415 G N 2.226 111.003 108.800 -0.037 0.000 2.176 415 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 415 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 415 G C -0.061 174.815 174.900 -0.040 0.000 1.024 415 G CA 0.137 45.216 45.100 -0.035 0.000 0.755 415 G HN 0.407 nan 8.290 nan 0.000 0.507 416 R N -0.128 120.339 120.500 -0.056 0.000 2.621 416 R HA 0.439 4.779 4.340 -0.000 0.000 0.284 416 R C -2.809 173.423 176.300 -0.114 0.000 0.998 416 R CA -1.836 54.224 56.100 -0.066 0.000 0.895 416 R CB 2.773 33.039 30.300 -0.056 0.000 1.195 416 R HN 0.101 nan 8.270 nan 0.000 0.450 417 P HA 0.110 nan 4.420 nan 0.000 0.275 417 P C -0.888 176.178 177.300 -0.390 0.000 1.227 417 P CA -0.559 62.358 63.100 -0.305 0.000 0.781 417 P CB 0.832 32.310 31.700 -0.371 0.000 0.906 418 L N 4.750 125.704 121.223 -0.449 0.000 2.280 418 L HA 0.412 4.752 4.340 -0.000 0.000 0.287 418 L C -1.261 175.316 176.870 -0.487 0.000 1.023 418 L CA -0.655 53.970 54.840 -0.358 0.000 0.819 418 L CB 0.037 41.965 42.059 -0.218 0.000 1.212 418 L HN 0.179 nan 8.230 nan 0.000 0.420 419 Y N 5.802 126.040 120.300 -0.103 0.000 2.331 419 Y HA 0.715 5.265 4.550 -0.000 0.000 0.338 419 Y C -0.451 175.387 175.900 -0.103 0.000 0.992 419 Y CA -0.629 57.408 58.100 -0.105 0.000 1.121 419 Y CB 1.478 39.872 38.460 -0.109 0.000 1.184 419 Y HN 0.427 nan 8.280 nan 0.000 0.469 420 L N 2.106 123.365 121.223 0.059 0.000 2.482 420 L HA 0.336 4.676 4.340 -0.000 0.000 0.263 420 L C -0.311 176.577 176.870 0.031 0.000 0.957 420 L CA -0.959 53.895 54.840 0.022 0.000 0.836 420 L CB 2.182 44.240 42.059 -0.000 0.000 1.324 420 L HN 0.888 nan 8.230 nan 0.000 0.406 421 C N 2.390 121.708 119.300 0.030 0.000 4.331 421 C HA -0.143 4.317 4.460 -0.000 0.000 0.293 421 C C 1.511 176.510 174.990 0.015 0.000 1.436 421 C CA 0.831 59.868 59.018 0.032 0.000 1.993 421 C CB -2.453 25.324 27.740 0.060 0.000 1.266 421 C HN 1.401 nan 8.230 nan 0.000 0.795 422 G N -1.482 107.320 108.800 0.004 0.000 2.175 422 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 422 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 422 G C -0.136 174.778 174.900 0.023 0.000 0.982 422 G CA 0.335 45.425 45.100 -0.017 0.000 0.641 422 G HN 0.763 nan 8.290 nan 0.000 0.527 423 L N 0.563 121.820 121.223 0.056 0.000 2.334 423 L HA 0.610 4.949 4.340 -0.000 0.000 0.273 423 L C 0.729 177.667 176.870 0.113 0.000 1.013 423 L CA -1.079 53.797 54.840 0.059 0.000 0.816 423 L CB 1.870 43.923 42.059 -0.011 0.000 1.278 423 L HN 0.027 nan 8.230 nan 0.000 0.431 424 L N 4.223 125.503 121.223 0.095 0.000 2.369 424 L HA 0.277 4.616 4.340 -0.000 0.000 0.279 424 L C -0.522 176.222 176.870 -0.210 0.000 1.108 424 L CA -0.283 54.479 54.840 -0.131 0.000 0.852 424 L CB 0.511 42.510 42.059 -0.100 0.000 1.169 424 L HN 0.416 nan 8.230 nan 0.000 0.452 425 I N 6.798 127.203 120.570 -0.275 0.000 2.336 425 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 425 I C -2.007 173.957 176.117 -0.255 0.000 0.991 425 I CA -2.663 58.448 61.300 -0.315 0.000 1.227 425 I CB 1.063 38.897 38.000 -0.276 0.000 1.366 425 I HN 0.338 nan 8.210 nan 0.000 0.466 426 P HA 0.096 nan 4.420 nan 0.000 0.263 426 P C -0.287 176.963 177.300 -0.083 0.000 1.195 426 P CA 0.421 63.450 63.100 -0.118 0.000 0.762 426 P CB 0.613 32.282 31.700 -0.052 0.000 0.799 427 S N 3.252 118.899 115.700 -0.088 0.000 2.543 427 S HA 0.460 4.930 4.470 -0.000 0.000 0.274 427 S C -2.188 172.371 174.600 -0.068 0.000 1.149 427 S CA -0.999 57.156 58.200 -0.074 0.000 0.866 427 S CB 1.008 64.149 63.200 -0.099 0.000 1.111 427 S HN 0.224 nan 8.310 nan 0.000 0.457 428 P HA 0.145 nan 4.420 nan 0.000 0.236 428 P C 0.167 177.437 177.300 -0.050 0.000 1.177 428 P CA 0.520 63.593 63.100 -0.045 0.000 0.773 428 P CB -0.212 31.468 31.700 -0.033 0.000 0.878 429 V N -4.090 115.788 119.914 -0.060 0.000 2.925 429 V HA 0.966 5.086 4.120 -0.000 0.000 0.311 429 V C -0.413 175.631 176.094 -0.083 0.000 1.104 429 V CA -0.693 61.569 62.300 -0.062 0.000 0.954 429 V CB 1.774 33.568 31.823 -0.050 0.000 1.022 429 V HN 0.103 nan 8.190 nan 0.000 0.427 430 G N 0.751 109.500 108.800 -0.085 0.000 2.672 430 G HA2 0.817 4.777 3.960 -0.000 0.000 0.292 430 G HA3 0.817 4.777 3.960 -0.000 0.000 0.292 430 G C -0.458 174.393 174.900 -0.081 0.000 1.375 430 G CA -0.468 44.569 45.100 -0.105 0.000 0.890 430 G HN 1.610 nan 8.290 nan 0.000 0.476 431 A N -0.191 122.580 122.820 -0.083 0.000 2.511 431 A HA 0.463 4.783 4.320 -0.000 0.000 0.242 431 A C 0.046 177.590 177.584 -0.067 0.000 1.069 431 A CA -0.121 51.869 52.037 -0.079 0.000 0.763 431 A CB 0.486 19.389 19.000 -0.162 0.000 1.001 431 A HN 1.282 nan 8.150 nan 0.000 0.498 432 L N 2.976 124.167 121.223 -0.052 0.000 2.282 432 L HA 0.620 4.960 4.340 -0.000 0.000 0.287 432 L C 0.148 177.000 176.870 -0.031 0.000 1.075 432 L CA 0.892 55.706 54.840 -0.043 0.000 0.839 432 L CB 0.021 42.049 42.059 -0.051 0.000 1.219 432 L HN 0.978 nan 8.230 nan 0.000 0.434 433 A N 2.662 125.453 122.820 -0.047 0.000 2.605 433 A HA 0.393 4.713 4.320 -0.000 0.000 0.294 433 A C 0.036 177.627 177.584 0.011 0.000 1.062 433 A CA -0.616 51.389 52.037 -0.052 0.000 0.682 433 A CB 0.575 19.492 19.000 -0.138 0.000 1.278 433 A HN 0.614 nan 8.150 nan 0.000 0.410 434 H N 0.819 119.939 119.070 0.084 0.000 2.353 434 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 434 H C 1.932 177.314 175.328 0.089 0.000 1.090 434 H CA 1.912 58.009 56.048 0.082 0.000 1.327 434 H CB -0.234 29.581 29.762 0.089 0.000 1.383 434 H HN 0.797 nan 8.280 nan 0.000 0.508 435 S N 1.085 116.926 115.700 0.234 0.000 2.632 435 S HA -0.001 4.469 4.470 -0.000 0.000 0.267 435 S C 1.182 175.838 174.600 0.093 0.000 1.193 435 S CA -0.099 58.231 58.200 0.215 0.000 1.003 435 S CB 0.862 64.280 63.200 0.363 0.000 1.073 435 S HN 0.359 nan 8.310 nan 0.000 0.553 436 D N -1.317 119.119 120.400 0.059 0.000 2.378 436 D HA 0.141 4.781 4.640 -0.000 0.000 0.227 436 D C 1.334 177.595 176.300 -0.066 0.000 1.012 436 D CA 0.672 54.665 54.000 -0.012 0.000 0.905 436 D CB -1.174 39.502 40.800 -0.206 0.000 0.895 436 D HN 1.193 nan 8.370 nan 0.000 0.532 437 G N 0.648 109.281 108.800 -0.278 0.000 2.225 437 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 437 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 437 G C -0.156 174.457 174.900 -0.478 0.000 1.024 437 G CA 0.189 44.832 45.100 -0.763 0.000 0.784 437 G HN 0.525 nan 8.290 nan 0.000 0.507 438 D N 0.592 120.732 120.400 -0.434 0.000 2.398 438 D HA 0.486 5.126 4.640 -0.000 0.000 0.250 438 D C 1.646 177.740 176.300 -0.343 0.000 1.287 438 D CA 0.564 54.396 54.000 -0.280 0.000 0.992 438 D CB 0.308 41.001 40.800 -0.178 0.000 1.071 438 D HN 0.399 nan 8.370 nan 0.000 0.514 439 A N 3.780 126.537 122.820 -0.105 0.000 1.972 439 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 439 A C 2.145 179.737 177.584 0.014 0.000 1.169 439 A CA 1.688 53.731 52.037 0.011 0.000 0.635 439 A CB -0.234 18.824 19.000 0.097 0.000 0.810 439 A HN 0.588 nan 8.150 nan 0.000 0.446 440 A N -1.168 121.658 122.820 0.009 0.000 1.873 440 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 440 A C 2.094 179.699 177.584 0.035 0.000 1.186 440 A CA 2.106 54.163 52.037 0.032 0.000 0.616 440 A CB -0.472 18.556 19.000 0.047 0.000 0.823 440 A HN 0.396 nan 8.150 nan 0.000 0.442 441 M N -0.313 119.298 119.600 0.018 0.000 2.117 441 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 441 M C 1.845 178.244 176.300 0.165 0.000 1.065 441 M CA 1.377 56.714 55.300 0.061 0.000 1.114 441 M CB -1.391 31.232 32.600 0.039 0.000 1.361 441 M HN 0.631 nan 8.290 nan 0.000 0.408 442 H N -1.358 117.749 119.070 0.062 0.000 2.353 442 H HA -0.038 4.518 4.556 -0.000 0.000 0.300 442 H C 1.912 177.256 175.328 0.025 0.000 1.090 442 H CA 0.889 56.978 56.048 0.067 0.000 1.327 442 H CB 0.047 29.876 29.762 0.113 0.000 1.383 442 H HN 0.442 nan 8.280 nan 0.000 0.508 443 A N 1.101 124.001 122.820 0.134 0.000 1.902 443 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 443 A C 2.384 179.969 177.584 0.002 0.000 1.181 443 A CA 1.045 53.097 52.037 0.026 0.000 0.623 443 A CB -0.694 18.294 19.000 -0.020 0.000 0.818 443 A HN 0.251 nan 8.150 nan 0.000 0.443 444 L N -0.745 120.495 121.223 0.028 0.000 2.046 444 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 444 L C 2.799 179.690 176.870 0.036 0.000 1.077 444 L CA 1.736 56.590 54.840 0.024 0.000 0.747 444 L CB -0.816 41.261 42.059 0.030 0.000 0.896 444 L HN 0.342 nan 8.230 nan 0.000 0.432 445 T N -1.127 113.459 114.554 0.053 0.000 2.708 445 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 445 T C 1.488 176.221 174.700 0.055 0.000 1.037 445 T CA 1.511 63.643 62.100 0.054 0.000 1.146 445 T CB -0.246 68.652 68.868 0.049 0.000 0.865 445 T HN 0.275 nan 8.240 nan 0.000 0.435 446 D N 1.115 121.539 120.400 0.039 0.000 2.117 446 D HA 0.000 4.640 4.640 -0.000 0.000 0.197 446 D C 2.334 178.648 176.300 0.024 0.000 0.987 446 D CA 1.175 55.190 54.000 0.024 0.000 0.829 446 D CB -0.444 40.356 40.800 -0.001 0.000 0.961 446 D HN 0.386 nan 8.370 nan 0.000 0.460 447 A N 0.495 123.319 122.820 0.007 0.000 1.902 447 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 447 A C 2.407 180.029 177.584 0.064 0.000 1.181 447 A CA 0.917 52.967 52.037 0.021 0.000 0.623 447 A CB -0.753 18.249 19.000 0.003 0.000 0.818 447 A HN 0.217 nan 8.150 nan 0.000 0.443 448 L N -0.627 120.638 121.223 0.071 0.000 1.989 448 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 448 L C 2.638 179.588 176.870 0.132 0.000 1.071 448 L CA 1.379 56.280 54.840 0.102 0.000 0.749 448 L CB -0.650 41.457 42.059 0.080 0.000 0.890 448 L HN 0.387 nan 8.230 nan 0.000 0.431 449 L N -0.952 120.333 121.223 0.103 0.000 2.012 449 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 449 L C 2.817 179.754 176.870 0.111 0.000 1.073 449 L CA 1.590 56.491 54.840 0.102 0.000 0.748 449 L CB -0.665 41.435 42.059 0.069 0.000 0.891 449 L HN 0.272 nan 8.230 nan 0.000 0.431 450 S N -0.349 115.402 115.700 0.084 0.000 2.419 450 S HA -0.111 4.358 4.470 -0.000 0.000 0.233 450 S C 1.979 176.618 174.600 0.065 0.000 1.016 450 S CA 0.994 59.235 58.200 0.068 0.000 0.974 450 S CB -0.091 63.145 63.200 0.062 0.000 0.786 450 S HN 0.433 nan 8.310 nan 0.000 0.492 451 A N -0.938 121.937 122.820 0.093 0.000 2.172 451 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 451 A C 1.241 178.732 177.584 -0.155 0.000 1.154 451 A CA 0.823 52.872 52.037 0.020 0.000 0.701 451 A CB -0.448 18.607 19.000 0.091 0.000 0.789 451 A HN 0.705 nan 8.150 nan 0.000 0.465 452 Y N -1.641 118.671 120.300 0.021 0.000 2.588 452 Y HA 0.369 4.919 4.550 -0.000 0.000 0.247 452 Y C 1.552 177.458 175.900 0.010 0.000 1.157 452 Y CA -0.026 58.083 58.100 0.015 0.000 1.215 452 Y CB 0.593 39.063 38.460 0.016 0.000 1.245 452 Y HN 0.375 nan 8.280 nan 0.000 0.534 453 G N 1.044 109.892 108.800 0.080 0.000 2.198 453 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 453 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 453 G C 0.806 175.741 174.900 0.059 0.000 1.025 453 G CA 0.742 45.872 45.100 0.050 0.000 0.769 453 G HN 0.459 nan 8.290 nan 0.000 0.507 454 L N -0.592 120.678 121.223 0.077 0.000 2.492 454 L HA 0.402 4.742 4.340 -0.000 0.000 0.223 454 L C 1.898 178.770 176.870 0.003 0.000 1.132 454 L CA 0.923 55.791 54.840 0.046 0.000 0.850 454 L CB -0.429 41.662 42.059 0.053 0.000 0.966 454 L HN 1.040 nan 8.230 nan 0.000 0.454 455 G N 0.599 109.402 108.800 0.006 0.000 2.301 455 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.194 455 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.194 455 G C -1.706 173.185 174.900 -0.014 0.000 1.266 455 G CA -0.112 44.977 45.100 -0.019 0.000 1.210 455 G HN 0.318 nan 8.290 nan 0.000 0.524 456 D N -1.692 118.685 120.400 -0.038 0.000 2.677 456 D HA 0.546 5.186 4.640 -0.000 0.000 0.298 456 D C 1.380 177.651 176.300 -0.049 0.000 1.250 456 D CA -0.023 53.961 54.000 -0.026 0.000 0.888 456 D CB 0.169 40.957 40.800 -0.020 0.000 1.397 456 D HN 1.229 nan 8.370 nan 0.000 0.461 457 I N -2.355 118.197 120.570 -0.031 0.000 2.546 457 I HA 0.241 4.411 4.170 -0.000 0.000 0.255 457 I C 1.927 177.982 176.117 -0.103 0.000 1.163 457 I CA 1.146 62.440 61.300 -0.011 0.000 1.457 457 I CB -0.499 37.422 38.000 -0.132 0.000 1.092 457 I HN 0.430 nan 8.210 nan 0.000 0.434 458 G N 1.554 110.294 108.800 -0.101 0.000 2.421 458 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 458 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 458 G C 1.562 176.397 174.900 -0.108 0.000 1.143 458 G CA 0.746 45.790 45.100 -0.094 0.000 0.784 458 G HN 0.370 nan 8.290 nan 0.000 0.541 459 L N 0.304 121.455 121.223 -0.119 0.000 2.044 459 L HA 0.237 4.577 4.340 -0.000 0.000 0.205 459 L C 2.504 179.231 176.870 -0.238 0.000 1.075 459 L CA 1.375 56.134 54.840 -0.135 0.000 0.747 459 L CB -0.322 41.675 42.059 -0.105 0.000 0.903 459 L HN 0.141 nan 8.230 nan 0.000 0.435 460 L N -1.783 119.194 121.223 -0.409 0.000 2.341 460 L HA 0.015 4.355 4.340 -0.000 0.000 0.214 460 L C 0.233 176.343 176.870 -1.265 0.000 1.115 460 L CA 0.434 54.784 54.840 -0.817 0.000 0.820 460 L CB -0.147 41.212 42.059 -1.167 0.000 0.944 460 L HN 0.165 nan 8.230 nan 0.000 0.452 461 F N 0.164 119.843 119.950 -0.452 0.000 2.542 461 F HA 0.381 4.908 4.527 -0.000 0.000 0.323 461 F C -2.284 173.308 175.800 -0.346 0.000 1.411 461 F CA -2.463 55.119 58.000 -0.695 0.000 1.124 461 F CB -0.168 38.081 39.000 -1.252 0.000 1.331 461 F HN -0.161 nan 8.300 nan 0.000 0.560 462 P HA 0.124 nan 4.420 nan 0.000 0.272 462 P C 0.344 177.724 177.300 0.133 0.000 1.223 462 P CA -0.135 62.984 63.100 0.032 0.000 0.784 462 P CB 0.946 32.666 31.700 0.032 0.000 0.923 463 D N -1.396 119.056 120.400 0.088 0.000 2.269 463 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 463 D C 1.033 177.386 176.300 0.089 0.000 0.963 463 D CA 1.066 55.131 54.000 0.109 0.000 0.864 463 D CB -1.131 39.697 40.800 0.045 0.000 0.936 463 D HN 0.310 nan 8.370 nan 0.000 0.505 464 T N -1.845 112.748 114.554 0.065 0.000 2.977 464 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 464 T C 0.692 175.422 174.700 0.051 0.000 1.105 464 T CA 0.806 62.932 62.100 0.043 0.000 1.116 464 T CB -0.339 68.544 68.868 0.025 0.000 0.878 464 T HN 0.152 nan 8.240 nan 0.000 0.509 465 D N 2.057 122.519 120.400 0.103 0.000 2.359 465 D HA 0.232 4.872 4.640 -0.000 0.000 0.230 465 D C -1.818 174.468 176.300 -0.024 0.000 1.118 465 D CA -2.838 51.192 54.000 0.051 0.000 0.844 465 D CB 1.742 42.620 40.800 0.131 0.000 1.059 465 D HN -0.105 nan 8.370 nan 0.000 0.493 466 P HA -0.215 nan 4.420 nan 0.000 0.220 466 P C 1.169 178.360 177.300 -0.182 0.000 1.155 466 P CA 1.372 64.416 63.100 -0.093 0.000 0.880 466 P CB 0.139 31.775 31.700 -0.106 0.000 0.790 467 R N -2.420 117.810 120.500 -0.450 0.000 2.276 467 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 467 R C 1.583 177.505 176.300 -0.630 0.000 1.161 467 R CA 1.651 57.256 56.100 -0.824 0.000 1.007 467 R CB -0.554 28.788 30.300 -1.596 0.000 0.867 467 R HN 0.456 nan 8.270 nan 0.000 0.472 468 W N -1.296 120.112 121.300 0.179 0.000 2.592 468 W HA 0.248 4.908 4.660 -0.000 0.000 0.306 468 W C 0.449 177.105 176.519 0.229 0.000 0.991 468 W CA -1.147 56.371 57.345 0.289 0.000 1.430 468 W CB 0.507 30.134 29.460 0.278 0.000 1.017 468 W HN -0.220 nan 8.180 nan 0.000 0.557 469 R N 1.340 122.013 120.500 0.287 0.000 2.449 469 R HA 0.291 4.631 4.340 -0.000 0.000 0.296 469 R C 1.300 177.693 176.300 0.155 0.000 1.047 469 R CA 1.404 57.616 56.100 0.187 0.000 1.018 469 R CB 0.269 30.625 30.300 0.094 0.000 0.962 469 R HN 0.208 nan 8.270 nan 0.000 0.428 470 G N 2.772 111.662 108.800 0.149 0.000 2.180 470 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.263 470 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.263 470 G C -0.258 174.694 174.900 0.087 0.000 0.989 470 G CA 0.300 45.461 45.100 0.102 0.000 0.692 470 G HN 0.580 nan 8.290 nan 0.000 0.526 471 E N 0.427 120.725 120.200 0.163 0.000 2.283 471 E HA 0.295 4.645 4.350 -0.000 0.000 0.278 471 E C 0.957 177.450 176.600 -0.178 0.000 1.027 471 E CA -0.593 55.830 56.400 0.037 0.000 0.843 471 E CB 0.776 30.575 29.700 0.165 0.000 1.062 471 E HN 0.265 nan 8.360 nan 0.000 0.401 472 R N 1.091 121.423 120.500 -0.280 0.000 2.643 472 R HA 0.050 4.390 4.340 -0.000 0.000 0.270 472 R C 1.114 177.007 176.300 -0.678 0.000 1.061 472 R CA 0.060 55.924 56.100 -0.393 0.000 1.107 472 R CB 0.496 30.592 30.300 -0.340 0.000 0.999 472 R HN 0.478 nan 8.270 nan 0.000 0.460 473 S N 1.943 117.311 115.700 -0.553 0.000 2.469 473 S HA -0.143 4.327 4.470 -0.000 0.000 0.238 473 S C 1.384 175.663 174.600 -0.535 0.000 0.998 473 S CA 1.445 59.287 58.200 -0.596 0.000 0.957 473 S CB -0.011 63.167 63.200 -0.037 0.000 0.764 473 S HN 0.603 nan 8.310 nan 0.000 0.514 474 E N 0.500 120.466 120.200 -0.390 0.000 2.204 474 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 474 E C 1.718 178.153 176.600 -0.275 0.000 0.989 474 E CA 0.858 57.107 56.400 -0.252 0.000 0.824 474 E CB -0.342 29.255 29.700 -0.171 0.000 0.756 474 E HN 0.285 nan 8.360 nan 0.000 0.477 475 V N 0.917 120.581 119.914 -0.417 0.000 2.427 475 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 475 V C 1.818 177.728 176.094 -0.307 0.000 1.051 475 V CA 1.558 63.697 62.300 -0.268 0.000 1.048 475 V CB -0.548 31.160 31.823 -0.193 0.000 0.666 475 V HN 0.222 nan 8.190 nan 0.000 0.456 476 F N -0.714 118.924 119.950 -0.519 0.000 2.163 476 F HA -0.046 4.481 4.527 -0.000 0.000 0.297 476 F C 2.025 177.481 175.800 -0.574 0.000 1.094 476 F CA 0.806 58.131 58.000 -1.125 0.000 1.290 476 F CB -1.365 36.855 39.000 -1.299 0.000 1.017 476 F HN 0.110 nan 8.300 nan 0.000 0.483 477 L N 0.374 121.496 121.223 -0.168 0.000 2.046 477 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 477 L C 2.447 179.296 176.870 -0.036 0.000 1.077 477 L CA 1.725 56.526 54.840 -0.066 0.000 0.747 477 L CB -0.512 41.517 42.059 -0.050 0.000 0.896 477 L HN -0.093 nan 8.230 nan 0.000 0.432 478 R N -0.678 119.792 120.500 -0.051 0.000 2.148 478 R HA -0.124 4.216 4.340 -0.000 0.000 0.223 478 R C 2.156 178.484 176.300 0.047 0.000 1.088 478 R CA 0.930 57.029 56.100 -0.000 0.000 0.985 478 R CB -0.207 30.091 30.300 -0.002 0.000 0.880 478 R HN 0.411 nan 8.270 nan 0.000 0.451 479 E N 0.378 120.622 120.200 0.072 0.000 2.077 479 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 479 E C 1.661 178.359 176.600 0.163 0.000 0.989 479 E CA 1.727 58.237 56.400 0.183 0.000 0.800 479 E CB -0.232 29.651 29.700 0.306 0.000 0.746 479 E HN 0.291 nan 8.360 nan 0.000 0.452 480 A N 0.060 122.968 122.820 0.147 0.000 1.969 480 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 480 A C 2.271 179.886 177.584 0.052 0.000 1.169 480 A CA 1.629 53.736 52.037 0.117 0.000 0.635 480 A CB -0.497 18.576 19.000 0.121 0.000 0.810 480 A HN 0.357 nan 8.150 nan 0.000 0.445 481 M N -1.406 118.218 119.600 0.040 0.000 2.229 481 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 481 M C 2.288 178.587 176.300 -0.001 0.000 1.063 481 M CA 1.410 56.718 55.300 0.013 0.000 1.114 481 M CB -0.226 32.382 32.600 0.014 0.000 1.387 481 M HN 0.472 nan 8.290 nan 0.000 0.420 482 R N 1.033 121.546 120.500 0.022 0.000 2.096 482 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 482 R C 1.940 178.235 176.300 -0.010 0.000 1.139 482 R CA 1.673 57.785 56.100 0.020 0.000 0.952 482 R CB -0.398 29.936 30.300 0.058 0.000 0.854 482 R HN 0.355 nan 8.270 nan 0.000 0.436 483 L N 0.393 121.613 121.223 -0.005 0.000 2.017 483 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 483 L C 2.565 179.343 176.870 -0.152 0.000 1.073 483 L CA 1.353 56.165 54.840 -0.047 0.000 0.745 483 L CB -0.531 41.518 42.059 -0.017 0.000 0.894 483 L HN 0.233 nan 8.230 nan 0.000 0.432 484 V N -3.399 116.399 119.914 -0.193 0.000 2.548 484 V HA -0.144 3.976 4.120 -0.000 0.000 0.249 484 V C 2.031 177.918 176.094 -0.346 0.000 1.055 484 V CA 1.236 63.261 62.300 -0.458 0.000 1.065 484 V CB -0.544 31.037 31.823 -0.403 0.000 0.681 484 V HN 0.402 nan 8.190 nan 0.000 0.462 485 E N 1.323 121.427 120.200 -0.160 0.000 2.077 485 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 485 E C 2.360 178.905 176.600 -0.091 0.000 0.989 485 E CA 1.522 57.866 56.400 -0.093 0.000 0.800 485 E CB -0.442 29.233 29.700 -0.042 0.000 0.746 485 E HN 0.716 nan 8.360 nan 0.000 0.452 486 A N 0.810 123.576 122.820 -0.090 0.000 2.076 486 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 486 A C 1.810 179.343 177.584 -0.085 0.000 1.160 486 A CA 1.147 53.144 52.037 -0.067 0.000 0.653 486 A CB -0.252 18.719 19.000 -0.048 0.000 0.801 486 A HN 0.059 nan 8.150 nan 0.000 0.455 487 R N -1.584 118.815 120.500 -0.168 0.000 2.388 487 R HA 0.289 4.629 4.340 -0.000 0.000 0.247 487 R C 1.116 177.375 176.300 -0.068 0.000 0.931 487 R CA 0.572 56.584 56.100 -0.147 0.000 1.082 487 R CB 0.085 30.203 30.300 -0.304 0.000 1.135 487 R HN 0.616 nan 8.270 nan 0.000 0.525 488 G N 0.166 108.931 108.800 -0.059 0.000 2.141 488 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 488 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 488 G C 0.246 175.161 174.900 0.026 0.000 0.982 488 G CA -0.032 45.068 45.100 0.000 0.000 0.662 488 G HN 0.492 nan 8.290 nan 0.000 0.527 489 A N -0.454 122.352 122.820 -0.023 0.000 2.445 489 A HA 0.646 4.966 4.320 -0.000 0.000 0.242 489 A C 0.409 178.018 177.584 0.042 0.000 1.075 489 A CA 0.680 52.756 52.037 0.065 0.000 0.777 489 A CB 0.344 19.359 19.000 0.024 0.000 1.013 489 A HN 0.472 nan 8.150 nan 0.000 0.493 490 K N 1.687 122.129 120.400 0.070 0.000 2.572 490 K HA 0.385 4.705 4.320 -0.000 0.000 0.244 490 K C -0.877 175.756 176.600 0.056 0.000 0.965 490 K CA -0.423 55.893 56.287 0.047 0.000 0.943 490 K CB 1.502 34.026 32.500 0.039 0.000 1.154 490 K HN 0.548 nan 8.250 nan 0.000 0.447 491 L N 3.828 125.080 121.223 0.049 0.000 2.559 491 L HA 0.037 4.377 4.340 -0.000 0.000 0.274 491 L C 0.315 177.209 176.870 0.040 0.000 1.205 491 L CA 0.405 55.276 54.840 0.051 0.000 0.907 491 L CB 0.390 42.474 42.059 0.042 0.000 1.153 491 L HN 0.797 nan 8.230 nan 0.000 0.490 492 L N 3.487 124.735 121.223 0.041 0.000 2.500 492 L HA 0.399 4.739 4.340 -0.000 0.000 0.219 492 L C 0.269 177.155 176.870 0.026 0.000 1.057 492 L CA 0.648 55.506 54.840 0.031 0.000 0.854 492 L CB 0.064 42.141 42.059 0.030 0.000 1.078 492 L HN 0.828 nan 8.230 nan 0.000 0.480 493 Q N -0.552 119.266 119.800 0.030 0.000 2.527 493 Q HA 0.666 5.006 4.340 -0.000 0.000 0.280 493 Q C -2.006 174.011 176.000 0.029 0.000 0.977 493 Q CA -0.279 55.539 55.803 0.025 0.000 0.837 493 Q CB 2.103 30.854 28.738 0.022 0.000 1.454 493 Q HN 0.196 nan 8.270 nan 0.000 0.387 494 A N 1.548 124.382 122.820 0.023 0.000 2.374 494 A HA 0.773 5.093 4.320 -0.000 0.000 0.305 494 A C -1.375 176.219 177.584 0.017 0.000 1.053 494 A CA -0.406 51.645 52.037 0.024 0.000 0.726 494 A CB 2.126 21.140 19.000 0.023 0.000 1.229 494 A HN 0.388 nan 8.150 nan 0.000 0.431 495 S N 2.229 117.942 115.700 0.021 0.000 2.647 495 S HA 0.751 5.221 4.470 -0.000 0.000 0.300 495 S C -0.864 173.747 174.600 0.018 0.000 1.129 495 S CA -0.510 57.697 58.200 0.013 0.000 1.029 495 S CB 0.242 63.453 63.200 0.017 0.000 1.007 495 S HN 1.504 nan 8.310 nan 0.000 0.484 496 L N 2.327 123.552 121.223 0.003 0.000 2.469 496 L HA 0.975 5.315 4.340 -0.000 0.000 0.256 496 L C -1.766 175.105 176.870 0.003 0.000 1.006 496 L CA -1.068 53.778 54.840 0.010 0.000 0.832 496 L CB 1.934 44.000 42.059 0.012 0.000 1.421 496 L HN 0.318 nan 8.230 nan 0.000 0.410 497 V N 2.558 122.486 119.914 0.025 0.000 2.588 497 V HA 0.508 4.628 4.120 -0.000 0.000 0.304 497 V C -0.206 175.936 176.094 0.080 0.000 1.042 497 V CA -0.347 61.974 62.300 0.035 0.000 0.877 497 V CB 1.773 33.620 31.823 0.040 0.000 0.996 497 V HN 0.602 nan 8.190 nan 0.000 0.425 498 L N 3.843 125.155 121.223 0.149 0.000 2.307 498 L HA 0.642 4.982 4.340 -0.000 0.000 0.284 498 L C -0.032 176.940 176.870 0.170 0.000 1.023 498 L CA -0.227 54.721 54.840 0.180 0.000 0.810 498 L CB 1.945 44.165 42.059 0.268 0.000 1.231 498 L HN 0.572 nan 8.230 nan 0.000 0.423 499 T N 5.438 120.059 114.554 0.112 0.000 2.786 499 T HA 0.736 5.086 4.350 -0.000 0.000 0.283 499 T C -0.573 174.172 174.700 0.076 0.000 0.992 499 T CA -0.465 61.690 62.100 0.091 0.000 0.954 499 T CB 1.016 69.926 68.868 0.070 0.000 0.934 499 T HN 0.545 nan 8.240 nan 0.000 0.440 500 L N 0.570 121.830 121.223 0.063 0.000 2.703 500 L HA 0.526 4.866 4.340 -0.000 0.000 0.257 500 L C -0.873 176.012 176.870 0.024 0.000 0.923 500 L CA -1.013 53.852 54.840 0.042 0.000 0.936 500 L CB 1.559 43.632 42.059 0.024 0.000 1.482 500 L HN 0.192 nan 8.230 nan 0.000 0.432 501 D N 1.790 122.203 120.400 0.023 0.000 2.123 501 D HA 0.016 4.656 4.640 -0.000 0.000 0.200 501 D C 0.180 176.478 176.300 -0.003 0.000 0.976 501 D CA 1.512 55.520 54.000 0.014 0.000 0.831 501 D CB 0.129 40.940 40.800 0.017 0.000 0.974 501 D HN 0.657 nan 8.370 nan 0.000 0.469 502 R N -0.344 120.149 120.500 -0.011 0.000 2.680 502 R HA 0.530 4.870 4.340 -0.000 0.000 0.269 502 R C -2.877 173.402 176.300 -0.035 0.000 1.026 502 R CA -1.590 54.495 56.100 -0.025 0.000 0.889 502 R CB 1.347 31.634 30.300 -0.021 0.000 1.241 502 R HN -0.150 nan 8.270 nan 0.000 0.463 503 P HA 0.181 nan 4.420 nan 0.000 0.278 503 P C -1.047 176.209 177.300 -0.073 0.000 1.266 503 P CA -0.686 62.387 63.100 -0.045 0.000 0.807 503 P CB 0.719 32.401 31.700 -0.030 0.000 1.094 504 K N 0.723 121.079 120.400 -0.074 0.000 2.451 504 K HA 0.120 4.439 4.320 -0.000 0.000 0.280 504 K C 0.947 177.433 176.600 -0.191 0.000 1.020 504 K CA 0.021 56.238 56.287 -0.116 0.000 1.008 504 K CB 0.160 32.603 32.500 -0.094 0.000 0.917 504 K HN 0.392 nan 8.250 nan 0.000 0.478 505 L N 2.048 123.042 121.223 -0.382 0.000 2.556 505 L HA 0.047 4.387 4.340 -0.000 0.000 0.226 505 L C 2.177 178.770 176.870 -0.462 0.000 1.089 505 L CA 0.315 54.778 54.840 -0.627 0.000 0.864 505 L CB -0.116 41.059 42.059 -1.473 0.000 1.067 505 L HN 1.000 nan 8.230 nan 0.000 0.477 506 G N 2.175 110.853 108.800 -0.203 0.000 2.574 506 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 506 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 506 G C -0.666 174.204 174.900 -0.051 0.000 1.173 506 G CA 0.952 46.083 45.100 0.052 0.000 0.772 506 G HN 0.303 nan 8.290 nan 0.000 0.585 507 P HA -0.030 nan 4.420 nan 0.000 0.221 507 P C 0.560 177.653 177.300 -0.346 0.000 1.145 507 P CA 1.054 63.959 63.100 -0.324 0.000 0.795 507 P CB -0.113 31.277 31.700 -0.517 0.000 0.775 508 H N -2.469 116.589 119.070 -0.021 0.000 2.542 508 H HA 0.267 4.823 4.556 -0.000 0.000 0.283 508 H C 1.957 177.323 175.328 0.064 0.000 1.059 508 H CA -0.365 55.681 56.048 -0.004 0.000 1.162 508 H CB 0.101 29.831 29.762 -0.053 0.000 1.539 508 H HN -0.043 nan 8.280 nan 0.000 0.543 509 R N 1.846 122.466 120.500 0.200 0.000 2.083 509 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 509 R C 2.145 178.550 176.300 0.175 0.000 1.137 509 R CA 1.715 57.985 56.100 0.284 0.000 0.951 509 R CB 0.066 30.525 30.300 0.266 0.000 0.851 509 R HN 0.240 nan 8.270 nan 0.000 0.434 510 K N -0.049 120.422 120.400 0.118 0.000 2.009 510 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 510 K C 1.948 178.597 176.600 0.081 0.000 1.049 510 K CA 1.670 58.006 56.287 0.082 0.000 0.929 510 K CB -0.261 32.275 32.500 0.060 0.000 0.714 510 K HN 0.255 nan 8.250 nan 0.000 0.440 511 A N 1.450 124.327 122.820 0.094 0.000 1.877 511 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 511 A C 2.209 179.838 177.584 0.075 0.000 1.186 511 A CA 1.502 53.584 52.037 0.075 0.000 0.620 511 A CB -0.679 18.366 19.000 0.076 0.000 0.822 511 A HN 0.354 nan 8.150 nan 0.000 0.443 512 L N -0.659 120.630 121.223 0.110 0.000 2.017 512 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 512 L C 2.556 179.482 176.870 0.095 0.000 1.073 512 L CA 1.260 56.169 54.840 0.114 0.000 0.745 512 L CB -0.569 41.609 42.059 0.199 0.000 0.894 512 L HN 0.253 nan 8.230 nan 0.000 0.432 513 V N -0.379 119.592 119.914 0.095 0.000 2.358 513 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 513 V C 2.095 178.214 176.094 0.042 0.000 1.047 513 V CA 1.800 64.135 62.300 0.058 0.000 1.035 513 V CB -0.541 31.309 31.823 0.044 0.000 0.658 513 V HN 0.421 nan 8.190 nan 0.000 0.452 514 D N -0.225 120.201 120.400 0.043 0.000 2.123 514 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 514 D C 2.412 178.728 176.300 0.026 0.000 0.992 514 D CA 1.812 55.831 54.000 0.031 0.000 0.833 514 D CB -0.329 40.489 40.800 0.030 0.000 0.954 514 D HN 0.420 nan 8.370 nan 0.000 0.455 515 S N -0.346 115.372 115.700 0.029 0.000 2.356 515 S HA -0.080 4.390 4.470 -0.000 0.000 0.223 515 S C 2.114 176.724 174.600 0.016 0.000 1.032 515 S CA 0.656 58.867 58.200 0.019 0.000 1.005 515 S CB -0.303 62.910 63.200 0.020 0.000 0.867 515 S HN 0.190 nan 8.310 nan 0.000 0.449 516 L N 1.087 122.324 121.223 0.024 0.000 2.046 516 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 516 L C 2.902 179.781 176.870 0.015 0.000 1.077 516 L CA 1.519 56.371 54.840 0.020 0.000 0.747 516 L CB -0.897 41.178 42.059 0.027 0.000 0.896 516 L HN 0.419 nan 8.230 nan 0.000 0.432 517 S N -0.289 115.421 115.700 0.017 0.000 2.370 517 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 517 S C 2.214 176.820 174.600 0.011 0.000 1.033 517 S CA 1.346 59.554 58.200 0.014 0.000 1.011 517 S CB -0.101 63.108 63.200 0.015 0.000 0.852 517 S HN 0.302 nan 8.310 nan 0.000 0.457 518 R N -0.361 120.145 120.500 0.009 0.000 2.075 518 R HA 0.071 4.411 4.340 -0.000 0.000 0.226 518 R C 2.167 178.468 176.300 0.002 0.000 1.114 518 R CA 0.936 57.039 56.100 0.005 0.000 0.972 518 R CB -0.451 29.852 30.300 0.004 0.000 0.869 518 R HN 0.359 nan 8.270 nan 0.000 0.437 519 L N 0.481 121.704 121.223 -0.000 0.000 2.017 519 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 519 L C 2.120 178.990 176.870 -0.001 0.000 1.073 519 L CA 1.785 56.621 54.840 -0.006 0.000 0.745 519 L CB -0.567 41.486 42.059 -0.012 0.000 0.894 519 L HN 0.226 nan 8.230 nan 0.000 0.432 520 M N -1.321 118.282 119.600 0.005 0.000 2.495 520 M HA 0.095 4.575 4.480 -0.000 0.000 0.237 520 M C 0.039 176.346 176.300 0.011 0.000 1.131 520 M CA -0.014 55.291 55.300 0.010 0.000 1.032 520 M CB 0.211 32.819 32.600 0.014 0.000 1.513 520 M HN 0.117 nan 8.290 nan 0.000 0.488 521 R N 1.154 121.659 120.500 0.009 0.000 3.333 521 R HA -0.146 4.194 4.340 -0.000 0.000 0.256 521 R C -1.132 175.175 176.300 0.012 0.000 1.010 521 R CA 0.390 56.496 56.100 0.009 0.000 0.680 521 R CB -2.478 27.828 30.300 0.009 0.000 1.102 521 R HN 0.388 nan 8.270 nan 0.000 0.440 522 L N 0.752 121.982 121.223 0.012 0.000 2.342 522 L HA 0.583 4.923 4.340 -0.000 0.000 0.271 522 L C -1.742 175.134 176.870 0.011 0.000 1.008 522 L CA -2.545 52.303 54.840 0.013 0.000 0.818 522 L CB 1.643 43.711 42.059 0.015 0.000 1.296 522 L HN -0.136 nan 8.230 nan 0.000 0.427 523 P HA 0.022 nan 4.420 nan 0.000 0.269 523 P C -0.293 177.012 177.300 0.009 0.000 1.215 523 P CA -0.199 62.906 63.100 0.009 0.000 0.780 523 P CB 0.657 32.362 31.700 0.008 0.000 0.898 524 Q N 1.131 120.935 119.800 0.008 0.000 2.226 524 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 524 Q C 1.273 177.275 176.000 0.003 0.000 0.975 524 Q CA 1.464 57.272 55.803 0.007 0.000 0.866 524 Q CB -0.212 28.532 28.738 0.009 0.000 0.915 524 Q HN 0.648 nan 8.270 nan 0.000 0.440 525 D N -0.330 120.072 120.400 0.003 0.000 2.363 525 D HA -0.110 4.530 4.640 -0.000 0.000 0.226 525 D C 1.140 177.440 176.300 0.000 0.000 1.020 525 D CA 0.319 54.319 54.000 -0.000 0.000 0.892 525 D CB 0.070 40.871 40.800 0.001 0.000 0.900 525 D HN 0.030 nan 8.370 nan 0.000 0.531 526 R N 0.300 120.802 120.500 0.004 0.000 2.432 526 R HA 0.244 4.584 4.340 -0.000 0.000 0.260 526 R C 0.025 176.329 176.300 0.006 0.000 0.935 526 R CA -0.323 55.781 56.100 0.006 0.000 1.080 526 R CB 0.830 31.136 30.300 0.010 0.000 1.155 526 R HN 0.197 nan 8.270 nan 0.000 0.531 527 I N 0.940 121.511 120.570 0.002 0.000 2.330 527 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 527 I C 0.488 176.597 176.117 -0.015 0.000 1.025 527 I CA -0.614 60.686 61.300 -0.000 0.000 1.197 527 I CB 1.208 39.211 38.000 0.005 0.000 1.358 527 I HN -0.059 nan 8.210 nan 0.000 0.467 528 G N 7.169 115.958 108.800 -0.019 0.000 2.547 528 G HA2 0.514 4.474 3.960 -0.000 0.000 0.327 528 G HA3 0.514 4.474 3.960 -0.000 0.000 0.327 528 G C -1.083 173.778 174.900 -0.064 0.000 1.118 528 G CA -0.262 44.815 45.100 -0.039 0.000 1.022 528 G HN 0.410 nan 8.290 nan 0.000 0.464 529 L N 3.375 124.528 121.223 -0.116 0.000 2.356 529 L HA 0.819 5.159 4.340 -0.000 0.000 0.277 529 L C 0.213 176.845 176.870 -0.397 0.000 0.996 529 L CA -0.349 54.374 54.840 -0.195 0.000 0.822 529 L CB 2.169 44.141 42.059 -0.145 0.000 1.256 529 L HN 0.497 nan 8.230 nan 0.000 0.413 530 T N 0.820 115.130 114.554 -0.407 0.000 2.907 530 T HA 0.751 5.101 4.350 -0.000 0.000 0.292 530 T C -0.745 173.678 174.700 -0.462 0.000 1.043 530 T CA -0.518 61.285 62.100 -0.494 0.000 1.003 530 T CB 1.257 70.002 68.868 -0.204 0.000 1.084 530 T HN 0.199 nan 8.240 nan 0.000 0.483 531 F N 0.807 120.768 119.950 0.019 0.000 2.520 531 F HA 0.778 5.305 4.527 -0.000 0.000 0.322 531 F C 0.233 176.043 175.800 0.017 0.000 1.103 531 F CA -1.198 56.814 58.000 0.019 0.000 0.926 531 F CB 1.992 41.004 39.000 0.019 0.000 1.154 531 F HN 0.318 nan 8.300 nan 0.000 0.453 532 K N 0.802 121.331 120.400 0.216 0.000 2.426 532 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 532 K C -0.136 176.524 176.600 0.099 0.000 0.941 532 K CA -0.676 55.685 56.287 0.124 0.000 0.808 532 K CB 2.064 34.614 32.500 0.084 0.000 1.265 532 K HN 0.784 nan 8.250 nan 0.000 0.432 533 T N -2.405 112.191 114.554 0.069 0.000 2.770 533 T HA 0.133 4.483 4.350 -0.000 0.000 0.281 533 T C 1.132 175.858 174.700 0.044 0.000 0.981 533 T CA -0.069 62.060 62.100 0.049 0.000 0.955 533 T CB 0.653 69.542 68.868 0.035 0.000 1.060 533 T HN 0.459 nan 8.240 nan 0.000 0.531 534 S N -0.789 114.933 115.700 0.036 0.000 2.575 534 S HA 0.102 4.572 4.470 -0.000 0.000 0.215 534 S C 0.484 175.098 174.600 0.022 0.000 0.966 534 S CA -0.012 58.206 58.200 0.030 0.000 0.911 534 S CB -0.666 62.553 63.200 0.030 0.000 0.780 534 S HN 0.794 nan 8.310 nan 0.000 0.514 535 E N 0.452 120.665 120.200 0.022 0.000 2.539 535 E HA -0.243 4.107 4.350 -0.000 0.000 0.253 535 E C 0.951 177.559 176.600 0.014 0.000 1.145 535 E CA 0.924 57.335 56.400 0.017 0.000 0.738 535 E CB -2.132 27.577 29.700 0.016 0.000 1.308 535 E HN 1.122 nan 8.360 nan 0.000 0.409 536 G N -1.194 107.615 108.800 0.015 0.000 2.213 536 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.226 536 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.226 536 G C 0.673 175.580 174.900 0.012 0.000 0.992 536 G CA 0.268 45.376 45.100 0.013 0.000 0.632 536 G HN 0.238 nan 8.290 nan 0.000 0.511 537 L N 0.848 122.076 121.223 0.010 0.000 2.162 537 L HA 0.712 5.052 4.340 -0.000 0.000 0.205 537 L C 1.935 178.802 176.870 -0.005 0.000 1.086 537 L CA 2.436 57.276 54.840 0.000 0.000 0.778 537 L CB -0.113 41.945 42.059 -0.003 0.000 0.928 537 L HN 1.018 nan 8.230 nan 0.000 0.446 538 A N -0.859 121.967 122.820 0.010 0.000 3.370 538 A HA 0.503 4.823 4.320 -0.000 0.000 0.295 538 A C -1.963 175.666 177.584 0.074 0.000 1.030 538 A CA -0.534 51.515 52.037 0.021 0.000 0.883 538 A CB -0.066 18.928 19.000 -0.010 0.000 1.191 538 A HN 0.101 nan 8.150 nan 0.000 0.507 539 P HA 0.002 nan 4.420 nan 0.000 0.237 539 P C 0.552 177.895 177.300 0.072 0.000 1.178 539 P CA 0.976 64.110 63.100 0.058 0.000 0.766 539 P CB 0.303 32.027 31.700 0.039 0.000 0.876 540 S N -1.401 114.376 115.700 0.128 0.000 2.741 540 S HA 0.218 4.688 4.470 -0.000 0.000 0.247 540 S C 0.108 174.726 174.600 0.030 0.000 1.050 540 S CA -0.475 57.769 58.200 0.073 0.000 1.025 540 S CB -0.215 63.013 63.200 0.046 0.000 0.897 540 S HN 0.255 nan 8.310 nan 0.000 0.508 541 H N 0.122 119.200 119.070 0.013 0.000 2.821 541 H HA 0.523 5.079 4.556 -0.000 0.000 0.373 541 H C -1.217 174.126 175.328 0.024 0.000 1.165 541 H CA -0.615 55.446 56.048 0.021 0.000 1.154 541 H CB 2.298 32.068 29.762 0.013 0.000 1.765 541 H HN 0.131 nan 8.280 nan 0.000 0.549 542 V N 2.611 122.611 119.914 0.143 0.000 2.483 542 V HA 0.301 4.421 4.120 -0.000 0.000 0.295 542 V C -0.913 175.253 176.094 0.120 0.000 1.035 542 V CA -0.265 62.100 62.300 0.108 0.000 0.896 542 V CB 1.642 33.507 31.823 0.070 0.000 0.986 542 V HN 0.759 nan 8.190 nan 0.000 0.447 543 Q N 4.461 124.316 119.800 0.091 0.000 2.377 543 Q HA 0.872 5.212 4.340 -0.000 0.000 0.271 543 Q C -0.979 175.057 176.000 0.060 0.000 1.077 543 Q CA -0.696 55.147 55.803 0.067 0.000 0.820 543 Q CB 2.397 31.164 28.738 0.048 0.000 1.347 543 Q HN 1.003 nan 8.270 nan 0.000 0.444 544 A N 1.973 124.817 122.820 0.040 0.000 2.455 544 A HA 0.798 5.117 4.320 -0.000 0.000 0.300 544 A C -1.266 176.310 177.584 -0.012 0.000 1.040 544 A CA -0.730 51.326 52.037 0.031 0.000 0.697 544 A CB 1.474 20.496 19.000 0.038 0.000 1.265 544 A HN 0.698 nan 8.150 nan 0.000 0.407 545 R N 0.553 121.039 120.500 -0.022 0.000 2.574 545 R HA 0.746 5.086 4.340 -0.000 0.000 0.288 545 R C -0.970 175.281 176.300 -0.080 0.000 1.004 545 R CA -0.553 55.487 56.100 -0.100 0.000 0.895 545 R CB 2.513 32.812 30.300 -0.001 0.000 1.191 545 R HN 1.045 nan 8.270 nan 0.000 0.444 546 A N 2.270 124.969 122.820 -0.201 0.000 2.455 546 A HA 0.669 4.989 4.320 -0.000 0.000 0.300 546 A C -1.099 176.459 177.584 -0.043 0.000 1.040 546 A CA -0.653 51.335 52.037 -0.082 0.000 0.697 546 A CB 1.885 20.848 19.000 -0.063 0.000 1.265 546 A HN 0.351 nan 8.150 nan 0.000 0.407 547 V N 2.268 122.227 119.914 0.075 0.000 2.555 547 V HA 0.675 4.795 4.120 -0.000 0.000 0.302 547 V C 0.040 176.178 176.094 0.073 0.000 1.038 547 V CA -0.512 61.865 62.300 0.128 0.000 0.887 547 V CB 1.514 33.431 31.823 0.157 0.000 0.991 547 V HN 1.144 nan 8.190 nan 0.000 0.434 548 V N 3.099 123.057 119.914 0.073 0.000 2.815 548 V HA 0.842 4.961 4.120 -0.000 0.000 0.314 548 V C -0.914 175.215 176.094 0.059 0.000 1.064 548 V CA -0.974 61.361 62.300 0.059 0.000 0.952 548 V CB 1.872 33.732 31.823 0.061 0.000 1.020 548 V HN 0.683 nan 8.190 nan 0.000 0.439 549 L N 4.045 125.298 121.223 0.051 0.000 2.362 549 L HA 0.871 5.211 4.340 -0.000 0.000 0.275 549 L C -1.131 175.770 176.870 0.052 0.000 0.998 549 L CA -0.196 54.670 54.840 0.044 0.000 0.820 549 L CB 1.482 43.561 42.059 0.033 0.000 1.270 549 L HN 0.786 nan 8.230 nan 0.000 0.415 550 L N 3.856 125.114 121.223 0.058 0.000 2.371 550 L HA 0.770 5.110 4.340 -0.000 0.000 0.262 550 L C -0.683 176.225 176.870 0.064 0.000 1.006 550 L CA -0.641 54.247 54.840 0.079 0.000 0.818 550 L CB 1.868 44.011 42.059 0.141 0.000 1.354 550 L HN 0.658 nan 8.230 nan 0.000 0.415 551 D N 0.000 120.440 120.400 0.066 0.000 6.856 551 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 551 D CA 0.000 54.031 54.000 0.052 0.000 0.868 551 D CB 0.000 40.834 40.800 0.056 0.000 0.688 551 D HN 0.000 nan 8.370 nan 0.000 0.683