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 2dsk_1_B DATA FIRST_RESID 407 DATA SEQUENCE GPNANPIPEH FFAPYIDMSL SVHKPLVEYA KLTGTKYFTL AFILYSSVYN DATA SEQUENCE GPAWAGSIPL EKFVDEVREL REIGGEVIIA FGGAVGPYLC QQASTPEQLA DATA SEQUENCE EWYIKVIDTY NATYLDFDIE AGIDADKLAD ALLIVQRERP WVKFSFTLPS DATA SEQUENCE DPGIGLAGGY GIIETMAKKG VRVDRVNPMT MDYYWTPSNA ENAIKVAENV DATA SEQUENCE FRQLKQIYPE KSDEEIWKMI GLTPMIGVND DKSVFTLEDA QQLVDWAIQH DATA SEQUENCE KIGSLAFWSV DRDHPGPTGE VSPLHRGTND PDWAFSHVFV KFMEAFGYTF 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 407 G HA2 0.000 nan 3.960 nan 0.000 0.244 407 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 407 G C 0.000 174.892 174.900 -0.014 0.000 0.946 407 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 408 P HA -0.001 nan 4.420 nan 0.000 0.220 408 P C 0.419 177.714 177.300 -0.008 0.000 1.148 408 P CA 0.905 63.995 63.100 -0.017 0.000 0.803 408 P CB 0.380 32.064 31.700 -0.027 0.000 0.782 409 N N -0.767 117.927 118.700 -0.010 0.000 2.194 409 N HA 0.367 5.110 4.740 0.005 0.000 0.231 409 N C -0.070 175.457 175.510 0.028 0.000 1.247 409 N CA 0.119 53.173 53.050 0.008 0.000 0.884 409 N CB 1.882 40.371 38.487 0.003 0.000 1.146 409 N HN 0.122 nan 8.380 nan 0.000 0.516 410 A N 0.336 123.171 122.820 0.024 0.000 2.594 410 A HA 0.538 4.861 4.320 0.005 0.000 0.296 410 A C -1.335 176.273 177.584 0.040 0.000 1.061 410 A CA -0.752 51.313 52.037 0.046 0.000 0.689 410 A CB 1.324 20.356 19.000 0.054 0.000 1.280 410 A HN -0.038 nan 8.150 nan 0.000 0.406 411 N N 1.576 120.312 118.700 0.060 0.000 2.459 411 N HA 0.680 5.423 4.740 0.005 0.000 0.288 411 N C -2.763 172.786 175.510 0.065 0.000 1.186 411 N CA -1.245 51.846 53.050 0.068 0.000 0.917 411 N CB 1.392 39.937 38.487 0.096 0.000 1.219 411 N HN 0.545 nan 8.380 nan 0.000 0.525 412 P HA 0.310 nan 4.420 nan 0.000 0.275 412 P C -0.479 176.806 177.300 -0.024 0.000 1.227 412 P CA -0.021 63.093 63.100 0.022 0.000 0.781 412 P CB 1.025 32.742 31.700 0.028 0.000 0.906 413 I N 4.266 124.751 120.570 -0.141 0.000 2.359 413 I HA 0.255 4.428 4.170 0.005 0.000 0.294 413 I C -1.884 174.058 176.117 -0.292 0.000 0.987 413 I CA -2.568 58.475 61.300 -0.429 0.000 1.225 413 I CB 1.153 38.858 38.000 -0.492 0.000 1.366 413 I HN 0.176 nan 8.210 nan 0.000 0.466 414 P HA -0.055 nan 4.420 nan 0.000 0.266 414 P C 0.508 177.840 177.300 0.054 0.000 1.193 414 P CA 0.035 63.101 63.100 -0.057 0.000 0.770 414 P CB 0.692 32.389 31.700 -0.004 0.000 0.836 415 E N 1.460 121.673 120.200 0.021 0.000 2.118 415 E HA -0.191 4.162 4.350 0.005 0.000 0.195 415 E C 0.126 176.574 176.600 -0.253 0.000 0.992 415 E CA 1.630 57.970 56.400 -0.101 0.000 0.804 415 E CB -0.119 29.477 29.700 -0.173 0.000 0.741 415 E HN 0.452 nan 8.360 nan 0.000 0.458 416 H N -0.444 118.611 119.070 -0.024 0.000 2.638 416 H HA 0.261 4.819 4.556 0.005 0.000 0.317 416 H C -0.750 174.612 175.328 0.057 0.000 1.006 416 H CA -0.512 55.449 56.048 -0.144 0.000 1.222 416 H CB 0.136 29.463 29.762 -0.725 0.000 1.419 416 H HN 0.051 nan 8.280 nan 0.000 0.489 417 F N 1.443 121.536 119.950 0.239 0.000 2.631 417 F HA 0.627 5.156 4.527 0.005 0.000 0.328 417 F C -1.584 174.438 175.800 0.370 0.000 1.067 417 F CA -1.678 56.410 58.000 0.147 0.000 0.969 417 F CB 1.502 40.403 39.000 -0.166 0.000 1.332 417 F HN 0.166 nan 8.300 nan 0.000 0.490 418 F N 2.120 122.263 119.950 0.321 0.000 2.496 418 F HA 0.792 5.322 4.527 0.005 0.000 0.341 418 F C -1.252 174.608 175.800 0.100 0.000 1.134 418 F CA -1.788 56.333 58.000 0.201 0.000 0.968 418 F CB 1.308 40.439 39.000 0.218 0.000 1.205 418 F HN 0.872 nan 8.300 nan 0.000 0.436 419 A N 8.622 131.241 122.820 -0.335 0.000 2.893 419 A HA 0.547 4.870 4.320 0.005 0.000 0.333 419 A C -2.936 174.230 177.584 -0.697 0.000 1.152 419 A CA -1.464 50.237 52.037 -0.561 0.000 0.782 419 A CB -0.071 18.767 19.000 -0.270 0.000 1.108 419 A HN 0.460 nan 8.150 nan 0.000 0.469 420 P HA 0.082 nan 4.420 nan 0.000 0.270 420 P C -0.845 176.172 177.300 -0.472 0.000 1.223 420 P CA 0.275 62.896 63.100 -0.798 0.000 0.785 420 P CB 0.524 31.477 31.700 -1.244 0.000 0.923 421 Y N 0.753 120.860 120.300 -0.321 0.000 2.359 421 Y HA 0.286 4.839 4.550 0.006 0.000 0.330 421 Y C 1.020 176.630 175.900 -0.484 0.000 1.143 421 Y CA 0.341 58.262 58.100 -0.298 0.000 1.318 421 Y CB 0.289 38.700 38.460 -0.081 0.000 1.234 421 Y HN 0.118 nan 8.280 nan 0.000 0.522 422 I N 3.231 123.570 120.570 -0.386 0.000 2.418 422 I HA 0.134 4.307 4.170 0.005 0.000 0.287 422 I C -0.719 175.123 176.117 -0.458 0.000 1.008 422 I CA -0.929 60.061 61.300 -0.517 0.000 1.104 422 I CB 1.555 39.174 38.000 -0.635 0.000 1.264 422 I HN 0.510 nan 8.210 nan 0.000 0.438 423 D N 7.653 127.804 120.400 -0.415 0.000 2.374 423 D HA 0.116 4.759 4.640 0.005 0.000 0.240 423 D C 0.996 177.123 176.300 -0.288 0.000 1.229 423 D CA -0.203 53.654 54.000 -0.238 0.000 0.895 423 D CB 0.936 41.687 40.800 -0.080 0.000 1.046 423 D HN 0.353 nan 8.370 nan 0.000 0.498 424 M N 2.166 121.487 119.600 -0.465 0.000 2.446 424 M HA -0.125 4.358 4.480 0.005 0.000 0.263 424 M C 1.865 177.876 176.300 -0.482 0.000 1.066 424 M CA 0.611 55.386 55.300 -0.876 0.000 1.087 424 M CB -1.084 30.636 32.600 -1.467 0.000 1.406 424 M HN 0.406 nan 8.290 nan 0.000 0.459 425 S N -0.266 115.354 115.700 -0.132 0.000 2.527 425 S HA 0.128 4.601 4.470 0.005 0.000 0.222 425 S C 0.878 175.507 174.600 0.048 0.000 0.985 425 S CA -0.260 57.961 58.200 0.035 0.000 0.921 425 S CB -0.546 62.726 63.200 0.121 0.000 0.772 425 S HN 0.408 nan 8.310 nan 0.000 0.529 426 L N 2.338 123.577 121.223 0.026 0.000 2.490 426 L HA 0.155 4.498 4.340 0.005 0.000 0.274 426 L C 1.856 178.786 176.870 0.101 0.000 1.201 426 L CA -0.139 54.741 54.840 0.067 0.000 0.869 426 L CB 0.537 42.633 42.059 0.061 0.000 1.123 426 L HN 0.258 nan 8.230 nan 0.000 0.484 427 S N 2.163 117.915 115.700 0.086 0.000 2.419 427 S HA -0.129 4.344 4.470 0.005 0.000 0.233 427 S C 1.584 176.239 174.600 0.092 0.000 1.016 427 S CA 1.222 59.473 58.200 0.085 0.000 0.974 427 S CB 0.045 63.281 63.200 0.060 0.000 0.786 427 S HN 0.555 nan 8.310 nan 0.000 0.492 428 V N 1.511 121.479 119.914 0.090 0.000 3.141 428 V HA 0.026 4.149 4.120 0.005 0.000 0.265 428 V C 0.807 176.964 176.094 0.106 0.000 1.126 428 V CA 0.823 63.169 62.300 0.078 0.000 1.141 428 V CB -1.275 30.590 31.823 0.070 0.000 0.743 428 V HN 0.714 nan 8.190 nan 0.000 0.492 429 H N 2.362 121.468 119.070 0.059 0.000 3.232 429 H HA -0.002 4.557 4.556 0.005 0.000 0.276 429 H C 0.495 175.828 175.328 0.008 0.000 0.882 429 H CA 1.083 57.177 56.048 0.077 0.000 1.415 429 H CB -0.025 29.752 29.762 0.024 0.000 1.405 429 H HN 0.460 nan 8.280 nan 0.000 0.543 430 K N 5.848 125.859 120.400 -0.647 0.000 2.132 430 K HA 0.336 4.659 4.320 0.005 0.000 0.241 430 K C -2.440 173.625 176.600 -0.892 0.000 1.000 430 K CA -1.940 53.885 56.287 -0.771 0.000 0.911 430 K CB 0.839 32.720 32.500 -1.032 0.000 1.093 430 K HN 0.469 nan 8.250 nan 0.000 0.460 431 P HA 0.016 nan 4.420 nan 0.000 0.268 431 P C 0.425 177.534 177.300 -0.318 0.000 1.205 431 P CA 0.109 63.026 63.100 -0.304 0.000 0.771 431 P CB 0.463 32.056 31.700 -0.178 0.000 0.858 432 L N 2.758 123.896 121.223 -0.141 0.000 2.081 432 L HA -0.202 4.141 4.340 0.005 0.000 0.212 432 L C 2.237 179.070 176.870 -0.061 0.000 1.080 432 L CA 1.550 56.324 54.840 -0.111 0.000 0.754 432 L CB -1.004 41.020 42.059 -0.059 0.000 0.893 432 L HN 0.304 nan 8.230 nan 0.000 0.433 433 V N -2.523 117.362 119.914 -0.048 0.000 2.490 433 V HA -0.257 3.866 4.120 0.005 0.000 0.250 433 V C 2.224 178.294 176.094 -0.040 0.000 1.061 433 V CA 1.990 64.283 62.300 -0.012 0.000 1.064 433 V CB -0.733 31.085 31.823 -0.007 0.000 0.670 433 V HN 0.546 nan 8.190 nan 0.000 0.461 434 E N -0.331 119.776 120.200 -0.155 0.000 2.072 434 E HA -0.180 4.173 4.350 0.005 0.000 0.190 434 E C 2.077 178.533 176.600 -0.240 0.000 0.982 434 E CA 1.294 57.565 56.400 -0.215 0.000 0.803 434 E CB -0.402 29.101 29.700 -0.329 0.000 0.755 434 E HN 0.751 nan 8.360 nan 0.000 0.453 435 Y N 0.186 120.335 120.300 -0.252 0.000 2.224 435 Y HA -0.183 4.370 4.550 0.005 0.000 0.289 435 Y C 2.402 178.255 175.900 -0.078 0.000 1.146 435 Y CA 0.652 58.550 58.100 -0.336 0.000 1.182 435 Y CB -0.119 37.958 38.460 -0.638 0.000 0.983 435 Y HN 0.209 nan 8.280 nan 0.000 0.524 436 A N 0.426 123.387 122.820 0.236 0.000 1.877 436 A HA -0.260 4.063 4.320 0.005 0.000 0.216 436 A C 2.175 179.892 177.584 0.220 0.000 1.186 436 A CA 1.997 54.159 52.037 0.209 0.000 0.620 436 A CB -0.634 18.392 19.000 0.044 0.000 0.822 436 A HN 0.426 nan 8.150 nan 0.000 0.443 437 K N -0.371 120.145 120.400 0.193 0.000 2.057 437 K HA -0.062 4.261 4.320 0.005 0.000 0.207 437 K C 1.858 178.497 176.600 0.065 0.000 1.049 437 K CA 1.407 57.812 56.287 0.198 0.000 0.931 437 K CB -0.278 32.264 32.500 0.071 0.000 0.714 437 K HN 0.488 nan 8.250 nan 0.000 0.440 438 L N 0.420 121.556 121.223 -0.146 0.000 2.095 438 L HA -0.102 4.241 4.340 0.005 0.000 0.204 438 L C 2.656 179.274 176.870 -0.420 0.000 1.080 438 L CA 1.616 56.172 54.840 -0.474 0.000 0.759 438 L CB -0.594 40.827 42.059 -1.063 0.000 0.914 438 L HN 0.406 nan 8.230 nan 0.000 0.439 439 T N -3.934 110.477 114.554 -0.238 0.000 3.014 439 T HA 0.143 4.496 4.350 0.005 0.000 0.263 439 T C 1.580 176.521 174.700 0.402 0.000 1.078 439 T CA 0.766 62.938 62.100 0.119 0.000 1.135 439 T CB 0.402 69.388 68.868 0.196 0.000 0.895 439 T HN 0.467 nan 8.240 nan 0.000 0.480 440 G N 0.387 109.394 108.800 0.345 0.000 2.194 440 G HA2 -0.198 3.765 3.960 0.005 0.000 0.236 440 G HA3 -0.198 3.765 3.960 0.005 0.000 0.236 440 G C 0.230 175.345 174.900 0.359 0.000 0.987 440 G CA 0.311 45.685 45.100 0.457 0.000 0.635 440 G HN 0.961 nan 8.290 nan 0.000 0.520 441 T N 0.275 114.873 114.554 0.074 0.000 2.829 441 T HA 0.588 4.941 4.350 0.005 0.000 0.280 441 T C 0.957 175.223 174.700 -0.722 0.000 0.999 441 T CA 0.155 62.087 62.100 -0.280 0.000 0.983 441 T CB 1.009 69.670 68.868 -0.346 0.000 0.968 441 T HN 0.450 nan 8.240 nan 0.000 0.446 442 K N 3.392 123.201 120.400 -0.986 0.000 2.493 442 K HA 0.216 4.539 4.320 0.005 0.000 0.207 442 K C -0.979 174.859 176.600 -1.270 0.000 1.033 442 K CA -0.442 55.213 56.287 -1.054 0.000 1.161 442 K CB 0.023 31.935 32.500 -0.980 0.000 0.873 442 K HN 0.535 nan 8.250 nan 0.000 0.491 443 Y N 0.356 120.115 120.300 -0.902 0.000 2.376 443 Y HA 0.504 5.057 4.550 0.005 0.000 0.340 443 Y C -0.585 174.615 175.900 -1.167 0.000 0.965 443 Y CA -1.284 56.363 58.100 -0.755 0.000 1.078 443 Y CB 1.312 39.453 38.460 -0.532 0.000 1.193 443 Y HN -0.127 nan 8.280 nan 0.000 0.452 444 F N -0.176 119.613 119.950 -0.268 0.000 2.626 444 F HA 0.540 5.070 4.527 0.005 0.000 0.311 444 F C -0.338 175.207 175.800 -0.425 0.000 1.088 444 F CA -1.119 56.639 58.000 -0.403 0.000 0.949 444 F CB 2.363 41.128 39.000 -0.392 0.000 1.322 444 F HN 0.185 nan 8.300 nan 0.000 0.461 445 T N 3.700 118.042 114.554 -0.354 0.000 2.753 445 T HA 0.487 4.840 4.350 0.005 0.000 0.297 445 T C -0.337 174.111 174.700 -0.421 0.000 0.981 445 T CA -0.524 61.273 62.100 -0.505 0.000 0.956 445 T CB 0.171 68.442 68.868 -0.995 0.000 0.936 445 T HN 0.273 nan 8.240 nan 0.000 0.463 446 L N 3.181 124.217 121.223 -0.311 0.000 2.313 446 L HA 0.659 5.002 4.340 0.005 0.000 0.282 446 L C 0.495 177.254 176.870 -0.185 0.000 1.092 446 L CA -0.671 53.981 54.840 -0.313 0.000 0.831 446 L CB 0.397 42.262 42.059 -0.325 0.000 1.159 446 L HN 0.613 nan 8.230 nan 0.000 0.442 447 A N 4.368 127.004 122.820 -0.307 0.000 2.365 447 A HA 0.887 5.210 4.320 0.005 0.000 0.318 447 A C -1.174 176.338 177.584 -0.119 0.000 1.091 447 A CA -0.355 51.365 52.037 -0.529 0.000 0.763 447 A CB 1.108 19.201 19.000 -1.512 0.000 1.248 447 A HN 0.554 nan 8.150 nan 0.000 0.442 448 F N 1.346 121.475 119.950 0.299 0.000 2.588 448 F HA 0.484 5.014 4.527 0.005 0.000 0.310 448 F C -0.096 175.673 175.800 -0.053 0.000 1.082 448 F CA -0.802 57.269 58.000 0.118 0.000 0.929 448 F CB 1.859 40.918 39.000 0.099 0.000 1.254 448 F HN 0.299 nan 8.300 nan 0.000 0.455 449 I N 4.240 124.700 120.570 -0.183 0.000 2.342 449 I HA 0.410 4.583 4.170 0.005 0.000 0.291 449 I C -0.203 175.884 176.117 -0.050 0.000 1.010 449 I CA -0.099 60.934 61.300 -0.445 0.000 1.308 449 I CB 0.760 38.195 38.000 -0.941 0.000 1.400 449 I HN 0.460 nan 8.210 nan 0.000 0.488 450 L N 5.474 126.687 121.223 -0.016 0.000 2.250 450 L HA 0.414 4.757 4.340 0.005 0.000 0.252 450 L C -0.833 176.059 176.870 0.037 0.000 1.054 450 L CA -1.106 53.799 54.840 0.108 0.000 0.856 450 L CB 1.939 44.086 42.059 0.147 0.000 1.443 450 L HN 0.335 nan 8.230 nan 0.000 0.427 451 Y N 0.599 120.881 120.300 -0.029 0.000 2.319 451 Y HA 0.360 4.913 4.550 0.005 0.000 0.328 451 Y C 0.067 175.915 175.900 -0.087 0.000 1.133 451 Y CA 0.042 58.045 58.100 -0.162 0.000 1.265 451 Y CB 1.391 39.764 38.460 -0.145 0.000 1.218 451 Y HN 0.406 nan 8.280 nan 0.000 0.508 452 S N 3.376 118.460 115.700 -1.027 0.000 2.519 452 S HA 0.307 4.780 4.470 0.005 0.000 0.309 452 S C 0.566 174.585 174.600 -0.968 0.000 1.100 452 S CA -0.151 57.654 58.200 -0.659 0.000 1.059 452 S CB 0.832 63.917 63.200 -0.191 0.000 1.008 452 S HN 0.889 nan 8.310 nan 0.000 0.478 453 S N 4.090 119.497 115.700 -0.488 0.000 2.428 453 S HA -0.057 4.416 4.470 0.005 0.000 0.230 453 S C 1.675 176.168 174.600 -0.178 0.000 1.014 453 S CA 1.039 59.118 58.200 -0.202 0.000 0.957 453 S CB -0.582 62.635 63.200 0.027 0.000 0.784 453 S HN 0.557 nan 8.310 nan 0.000 0.499 454 V N 0.488 120.261 119.914 -0.236 0.000 2.343 454 V HA -0.117 4.006 4.120 0.005 0.000 0.247 454 V C 1.835 177.654 176.094 -0.459 0.000 1.051 454 V CA 1.652 63.735 62.300 -0.361 0.000 1.036 454 V CB -0.903 30.612 31.823 -0.512 0.000 0.654 454 V HN 0.619 nan 8.190 nan 0.000 0.451 455 Y N -0.859 119.345 120.300 -0.159 0.000 2.458 455 Y HA 0.301 4.854 4.550 0.005 0.000 0.256 455 Y C 1.263 177.082 175.900 -0.135 0.000 1.159 455 Y CA -0.070 57.955 58.100 -0.125 0.000 1.261 455 Y CB -0.351 38.028 38.460 -0.135 0.000 1.119 455 Y HN 0.390 nan 8.280 nan 0.000 0.524 456 N N 0.882 119.518 118.700 -0.107 0.000 2.699 456 N HA -0.133 4.610 4.740 0.005 0.000 0.256 456 N C -0.269 175.233 175.510 -0.014 0.000 0.993 456 N CA 1.190 54.243 53.050 0.004 0.000 0.759 456 N CB -0.954 37.658 38.487 0.208 0.000 0.906 456 N HN 0.688 nan 8.380 nan 0.000 0.541 457 G N -1.237 107.276 108.800 -0.478 0.000 2.348 457 G HA2 0.388 4.351 3.960 0.005 0.000 0.296 457 G HA3 0.388 4.351 3.960 0.005 0.000 0.296 457 G C -3.358 171.135 174.900 -0.679 0.000 1.258 457 G CA -0.438 44.174 45.100 -0.813 0.000 0.868 457 G HN 0.154 nan 8.290 nan 0.000 0.488 458 P HA 0.464 nan 4.420 nan 0.000 0.268 458 P C -0.439 176.673 177.300 -0.314 0.000 1.205 458 P CA 0.527 63.440 63.100 -0.313 0.000 0.771 458 P CB 1.546 33.163 31.700 -0.138 0.000 0.858 459 A N 2.980 125.609 122.820 -0.318 0.000 2.605 459 A HA 0.492 4.815 4.320 0.005 0.000 0.294 459 A C -1.716 175.717 177.584 -0.253 0.000 1.062 459 A CA -0.806 51.061 52.037 -0.284 0.000 0.682 459 A CB 0.576 19.495 19.000 -0.134 0.000 1.278 459 A HN 0.405 nan 8.150 nan 0.000 0.410 460 W N 0.807 122.106 121.300 -0.002 0.000 2.253 460 W HA 0.429 5.092 4.660 0.004 0.000 0.322 460 W C 1.222 177.782 176.519 0.068 0.000 1.342 460 W CA 1.452 58.823 57.345 0.043 0.000 1.218 460 W CB 0.772 30.308 29.460 0.126 0.000 1.205 460 W HN 1.857 nan 8.180 nan 0.000 0.551 461 A N 3.085 126.087 122.820 0.304 0.000 2.829 461 A HA -0.099 4.224 4.320 0.005 0.000 0.267 461 A C 1.690 179.370 177.584 0.161 0.000 1.370 461 A CA 1.921 54.103 52.037 0.241 0.000 0.900 461 A CB -1.953 17.188 19.000 0.234 0.000 1.044 461 A HN 2.201 nan 8.150 nan 0.000 0.691 462 G N -2.753 106.114 108.800 0.110 0.000 2.155 462 G HA2 -0.075 3.888 3.960 0.005 0.000 0.257 462 G HA3 -0.075 3.888 3.960 0.005 0.000 0.257 462 G C 1.170 176.105 174.900 0.058 0.000 0.983 462 G CA 1.932 47.062 45.100 0.051 0.000 0.676 462 G HN 2.497 nan 8.290 nan 0.000 0.528 463 S N -1.768 114.001 115.700 0.115 0.000 2.917 463 S HA 0.376 4.849 4.470 0.005 0.000 0.269 463 S C 0.712 175.434 174.600 0.204 0.000 1.072 463 S CA 0.320 58.610 58.200 0.150 0.000 0.967 463 S CB 0.348 63.618 63.200 0.117 0.000 0.906 463 S HN 0.527 nan 8.310 nan 0.000 0.463 464 I N 4.121 124.807 120.570 0.194 0.000 2.533 464 I HA 0.292 4.465 4.170 0.005 0.000 0.284 464 I C -2.557 173.632 176.117 0.120 0.000 1.109 464 I CA -2.181 59.229 61.300 0.183 0.000 1.412 464 I CB 0.533 38.681 38.000 0.247 0.000 1.396 464 I HN 0.057 nan 8.210 nan 0.000 0.543 465 P HA -0.132 nan 4.420 nan 0.000 0.261 465 P C 0.573 177.853 177.300 -0.033 0.000 1.173 465 P CA 0.026 62.967 63.100 -0.265 0.000 0.760 465 P CB 0.479 32.076 31.700 -0.172 0.000 0.783 466 L N 4.944 126.076 121.223 -0.152 0.000 2.043 466 L HA -0.238 4.105 4.340 0.005 0.000 0.212 466 L C 1.469 178.557 176.870 0.364 0.000 1.075 466 L CA 2.152 57.029 54.840 0.061 0.000 0.752 466 L CB -0.951 41.057 42.059 -0.085 0.000 0.891 466 L HN 0.305 nan 8.230 nan 0.000 0.432 467 E N -0.901 119.359 120.200 0.101 0.000 2.511 467 E HA -0.135 4.218 4.350 0.005 0.000 0.196 467 E C 1.813 178.401 176.600 -0.019 0.000 1.066 467 E CA 0.299 56.715 56.400 0.026 0.000 0.871 467 E CB -0.183 29.477 29.700 -0.066 0.000 0.863 467 E HN 0.322 nan 8.360 nan 0.000 0.520 468 K N 0.340 120.687 120.400 -0.089 0.000 2.113 468 K HA -0.135 4.188 4.320 0.005 0.000 0.208 468 K C 0.429 176.676 176.600 -0.588 0.000 1.047 468 K CA 1.332 57.347 56.287 -0.453 0.000 0.928 468 K CB -0.213 31.796 32.500 -0.818 0.000 0.716 468 K HN 0.217 nan 8.250 nan 0.000 0.446 469 F N -0.762 119.237 119.950 0.081 0.000 2.639 469 F HA 0.178 4.708 4.527 0.005 0.000 0.300 469 F C 1.393 177.310 175.800 0.194 0.000 1.109 469 F CA -0.525 57.509 58.000 0.056 0.000 1.335 469 F CB 0.349 39.243 39.000 -0.178 0.000 1.014 469 F HN -0.245 nan 8.300 nan 0.000 0.537 470 V N 0.190 120.182 119.914 0.130 0.000 2.343 470 V HA -0.283 3.840 4.120 0.005 0.000 0.247 470 V C 1.963 178.077 176.094 0.033 0.000 1.051 470 V CA 2.048 64.303 62.300 -0.075 0.000 1.036 470 V CB -0.278 31.389 31.823 -0.261 0.000 0.654 470 V HN 0.325 nan 8.190 nan 0.000 0.451 471 D N -0.360 120.057 120.400 0.028 0.000 2.144 471 D HA -0.159 4.484 4.640 0.005 0.000 0.200 471 D C 2.194 178.535 176.300 0.069 0.000 0.978 471 D CA 1.162 55.181 54.000 0.032 0.000 0.833 471 D CB -0.103 40.703 40.800 0.010 0.000 0.961 471 D HN 0.552 nan 8.370 nan 0.000 0.470 472 E N 0.301 120.573 120.200 0.119 0.000 2.110 472 E HA -0.109 4.244 4.350 0.005 0.000 0.193 472 E C 2.274 178.941 176.600 0.112 0.000 0.988 472 E CA 0.481 56.956 56.400 0.124 0.000 0.804 472 E CB 0.224 30.044 29.700 0.201 0.000 0.745 472 E HN 0.072 nan 8.360 nan 0.000 0.458 473 V N 1.054 121.064 119.914 0.160 0.000 2.427 473 V HA -0.232 3.891 4.120 0.005 0.000 0.248 473 V C 2.410 178.568 176.094 0.107 0.000 1.051 473 V CA 1.732 64.126 62.300 0.157 0.000 1.048 473 V CB -0.464 31.527 31.823 0.279 0.000 0.666 473 V HN 0.205 nan 8.190 nan 0.000 0.456 474 R N 0.065 120.617 120.500 0.085 0.000 2.081 474 R HA -0.177 4.166 4.340 0.005 0.000 0.235 474 R C 2.296 178.622 176.300 0.043 0.000 1.131 474 R CA 1.649 57.781 56.100 0.054 0.000 0.960 474 R CB -0.148 30.172 30.300 0.033 0.000 0.856 474 R HN 0.469 nan 8.270 nan 0.000 0.436 475 E N 0.746 120.971 120.200 0.042 0.000 2.077 475 E HA -0.201 4.152 4.350 0.005 0.000 0.193 475 E C 1.969 178.587 176.600 0.029 0.000 0.989 475 E CA 0.863 57.281 56.400 0.030 0.000 0.800 475 E CB -0.303 29.411 29.700 0.023 0.000 0.746 475 E HN 0.272 nan 8.360 nan 0.000 0.452 476 L N 1.314 122.560 121.223 0.037 0.000 2.083 476 L HA -0.124 4.219 4.340 0.005 0.000 0.209 476 L C 2.184 179.063 176.870 0.015 0.000 1.083 476 L CA 1.621 56.478 54.840 0.028 0.000 0.752 476 L CB -0.198 41.891 42.059 0.049 0.000 0.899 476 L HN -0.084 nan 8.230 nan 0.000 0.433 477 R N -0.380 120.140 120.500 0.033 0.000 2.189 477 R HA -0.107 4.236 4.340 0.005 0.000 0.223 477 R C 1.941 178.257 176.300 0.027 0.000 1.092 477 R CA 1.274 57.394 56.100 0.033 0.000 0.989 477 R CB -0.232 30.097 30.300 0.048 0.000 0.876 477 R HN 0.550 nan 8.270 nan 0.000 0.457 478 E N 0.664 120.879 120.200 0.026 0.000 2.338 478 E HA -0.133 4.220 4.350 0.005 0.000 0.197 478 E C 1.439 178.057 176.600 0.029 0.000 1.007 478 E CA 0.866 57.281 56.400 0.025 0.000 0.849 478 E CB 0.054 29.767 29.700 0.022 0.000 0.774 478 E HN 0.533 nan 8.360 nan 0.000 0.506 479 I N -4.341 116.245 120.570 0.027 0.000 3.941 479 I HA 0.441 4.614 4.170 0.005 0.000 0.335 479 I C 1.043 177.173 176.117 0.021 0.000 1.402 479 I CA 0.150 61.477 61.300 0.045 0.000 1.112 479 I CB 0.579 38.624 38.000 0.075 0.000 1.043 479 I HN 0.036 nan 8.210 nan 0.000 0.395 480 G N 0.986 109.793 108.800 0.011 0.000 2.175 480 G HA2 -0.211 3.752 3.960 0.005 0.000 0.244 480 G HA3 -0.211 3.752 3.960 0.005 0.000 0.244 480 G C 0.579 175.466 174.900 -0.022 0.000 0.982 480 G CA -0.211 44.900 45.100 0.018 0.000 0.641 480 G HN 0.841 nan 8.290 nan 0.000 0.527 481 G N -0.827 107.912 108.800 -0.103 0.000 2.616 481 G HA2 0.619 4.582 3.960 0.005 0.000 0.268 481 G HA3 0.619 4.582 3.960 0.005 0.000 0.268 481 G C -0.246 174.652 174.900 -0.005 0.000 1.213 481 G CA 0.784 45.758 45.100 -0.210 0.000 0.926 481 G HN 0.668 nan 8.290 nan 0.000 0.523 482 E N -2.167 118.065 120.200 0.053 0.000 2.423 482 E HA 0.535 4.888 4.350 0.005 0.000 0.280 482 E C -0.812 175.835 176.600 0.078 0.000 1.030 482 E CA -0.501 55.973 56.400 0.124 0.000 0.812 482 E CB 1.887 31.690 29.700 0.171 0.000 1.313 482 E HN 0.912 nan 8.360 nan 0.000 0.456 483 V N -0.717 119.217 119.914 0.034 0.000 3.102 483 V HA 0.736 4.859 4.120 0.005 0.000 0.312 483 V C -0.534 175.506 176.094 -0.091 0.000 1.135 483 V CA -0.825 61.453 62.300 -0.037 0.000 1.022 483 V CB 1.798 33.609 31.823 -0.019 0.000 1.056 483 V HN 0.674 nan 8.190 nan 0.000 0.436 484 I N 2.742 123.202 120.570 -0.184 0.000 2.433 484 I HA 0.473 4.646 4.170 0.005 0.000 0.292 484 I C -0.919 175.080 176.117 -0.197 0.000 1.001 484 I CA -0.696 60.476 61.300 -0.214 0.000 1.119 484 I CB 1.960 39.715 38.000 -0.407 0.000 1.289 484 I HN 0.434 nan 8.210 nan 0.000 0.438 485 I N 5.315 125.793 120.570 -0.154 0.000 2.315 485 I HA 0.419 4.592 4.170 0.005 0.000 0.291 485 I C 0.550 176.481 176.117 -0.309 0.000 1.006 485 I CA -0.267 60.891 61.300 -0.237 0.000 1.265 485 I CB 1.139 38.971 38.000 -0.281 0.000 1.387 485 I HN 0.542 nan 8.210 nan 0.000 0.475 486 A N 7.145 129.794 122.820 -0.286 0.000 2.312 486 A HA 0.807 5.130 4.320 0.005 0.000 0.326 486 A C -0.938 176.533 177.584 -0.187 0.000 1.172 486 A CA -0.311 51.657 52.037 -0.115 0.000 0.821 486 A CB 0.547 19.629 19.000 0.137 0.000 1.166 486 A HN 0.463 nan 8.150 nan 0.000 0.493 487 F N 1.013 120.954 119.950 -0.015 0.000 2.507 487 F HA 0.691 5.220 4.527 0.005 0.000 0.327 487 F C 1.108 176.852 175.800 -0.093 0.000 1.068 487 F CA 0.698 58.692 58.000 -0.010 0.000 0.965 487 F CB 1.946 40.929 39.000 -0.027 0.000 1.192 487 F HN 1.205 nan 8.300 nan 0.000 0.476 488 G N 0.859 109.595 108.800 -0.106 0.000 2.545 488 G HA2 0.386 4.349 3.960 0.005 0.000 0.240 488 G HA3 0.386 4.349 3.960 0.005 0.000 0.240 488 G C 0.112 174.542 174.900 -0.784 0.000 1.172 488 G CA -0.161 44.522 45.100 -0.695 0.000 0.949 488 G HN 2.086 nan 8.290 nan 0.000 0.574 489 G N -2.182 106.081 108.800 -0.896 0.000 2.466 489 G HA2 0.432 4.395 3.960 0.005 0.000 0.316 489 G HA3 0.432 4.395 3.960 0.005 0.000 0.316 489 G C 1.083 175.742 174.900 -0.403 0.000 1.270 489 G CA 1.572 45.930 45.100 -1.236 0.000 0.982 489 G HN 2.378 nan 8.290 nan 0.000 0.506 490 A N -1.000 121.595 122.820 -0.375 0.000 2.015 490 A HA 0.473 4.796 4.320 0.005 0.000 0.219 490 A C 1.534 179.071 177.584 -0.079 0.000 1.163 490 A CA 3.066 54.996 52.037 -0.178 0.000 0.646 490 A CB -0.744 18.141 19.000 -0.192 0.000 0.806 490 A HN 2.371 nan 8.150 nan 0.000 0.448 491 V N -4.215 115.674 119.914 -0.043 0.000 2.769 491 V HA 0.856 4.979 4.120 0.005 0.000 0.312 491 V C 0.369 176.500 176.094 0.062 0.000 1.061 491 V CA -0.401 61.897 62.300 -0.003 0.000 0.931 491 V CB 1.064 32.898 31.823 0.020 0.000 1.010 491 V HN 0.355 nan 8.190 nan 0.000 0.433 492 G N 1.885 110.671 108.800 -0.024 0.000 2.531 492 G HA2 0.716 4.679 3.960 0.005 0.000 0.281 492 G HA3 0.716 4.679 3.960 0.005 0.000 0.281 492 G C -2.500 172.452 174.900 0.087 0.000 1.382 492 G CA -1.281 43.819 45.100 -0.000 0.000 1.045 492 G HN 0.813 nan 8.290 nan 0.000 0.533 493 P HA 0.234 nan 4.420 nan 0.000 0.286 493 P C -0.993 176.475 177.300 0.281 0.000 1.269 493 P CA -0.162 63.008 63.100 0.118 0.000 0.787 493 P CB 0.744 32.527 31.700 0.138 0.000 0.920 494 Y N 1.433 121.786 120.300 0.088 0.000 2.379 494 Y HA 0.037 4.590 4.550 0.005 0.000 0.337 494 Y C 2.247 178.234 175.900 0.145 0.000 1.238 494 Y CA -1.044 57.132 58.100 0.126 0.000 1.405 494 Y CB 0.954 39.481 38.460 0.112 0.000 1.310 494 Y HN 0.221 nan 8.280 nan 0.000 0.569 495 L N 1.694 123.129 121.223 0.354 0.000 2.083 495 L HA -0.250 4.093 4.340 0.005 0.000 0.209 495 L C 2.339 179.373 176.870 0.274 0.000 1.083 495 L CA 1.060 56.074 54.840 0.290 0.000 0.752 495 L CB -0.489 41.736 42.059 0.277 0.000 0.899 495 L HN 0.837 nan 8.230 nan 0.000 0.433 496 C N -1.813 117.629 119.300 0.238 0.000 2.472 496 C HA -0.026 4.437 4.460 0.005 0.000 0.278 496 C C 2.254 177.320 174.990 0.127 0.000 1.447 496 C CA -0.175 58.931 59.018 0.146 0.000 1.773 496 C CB -1.043 26.793 27.740 0.160 0.000 1.793 496 C HN 0.531 nan 8.230 nan 0.000 0.544 497 Q N 0.111 120.006 119.800 0.157 0.000 2.324 497 Q HA -0.046 4.297 4.340 0.005 0.000 0.207 497 Q C 2.208 178.216 176.000 0.012 0.000 0.928 497 Q CA 0.943 56.786 55.803 0.067 0.000 0.890 497 Q CB -0.210 28.547 28.738 0.033 0.000 1.001 497 Q HN 0.636 nan 8.270 nan 0.000 0.517 498 Q N 1.259 121.066 119.800 0.011 0.000 2.212 498 Q HA 0.111 4.454 4.340 0.005 0.000 0.199 498 Q C 0.021 176.026 176.000 0.008 0.000 0.950 498 Q CA 0.527 56.262 55.803 -0.113 0.000 0.863 498 Q CB -0.009 28.434 28.738 -0.492 0.000 0.944 498 Q HN 0.275 nan 8.270 nan 0.000 0.465 499 A N 0.438 123.346 122.820 0.147 0.000 2.546 499 A HA 0.166 4.489 4.320 0.005 0.000 0.243 499 A C 1.170 178.684 177.584 -0.116 0.000 1.063 499 A CA 0.631 52.636 52.037 -0.054 0.000 0.757 499 A CB 0.039 18.940 19.000 -0.164 0.000 0.991 499 A HN 0.535 nan 8.150 nan 0.000 0.503 500 S N 1.262 116.862 115.700 -0.167 0.000 2.446 500 S HA 0.130 4.603 4.470 0.005 0.000 0.225 500 S C 0.798 175.320 174.600 -0.130 0.000 1.016 500 S CA 0.937 59.064 58.200 -0.122 0.000 0.943 500 S CB -0.479 62.657 63.200 -0.106 0.000 0.786 500 S HN 1.567 nan 8.310 nan 0.000 0.508 501 T N -3.077 111.368 114.554 -0.181 0.000 2.843 501 T HA 0.564 4.917 4.350 0.005 0.000 0.302 501 T C -2.962 171.625 174.700 -0.188 0.000 1.232 501 T CA -1.578 60.427 62.100 -0.158 0.000 1.009 501 T CB 1.441 70.221 68.868 -0.147 0.000 1.254 501 T HN -0.250 nan 8.240 nan 0.000 0.504 502 P HA 0.031 nan 4.420 nan 0.000 0.220 502 P C 1.050 178.249 177.300 -0.169 0.000 1.148 502 P CA 0.879 63.893 63.100 -0.142 0.000 0.803 502 P CB 0.125 31.768 31.700 -0.096 0.000 0.782 503 E N -0.501 119.600 120.200 -0.165 0.000 2.072 503 E HA -0.203 4.150 4.350 0.005 0.000 0.191 503 E C 2.128 178.573 176.600 -0.257 0.000 0.985 503 E CA 1.081 57.382 56.400 -0.166 0.000 0.801 503 E CB -0.787 28.833 29.700 -0.133 0.000 0.750 503 E HN 0.338 nan 8.360 nan 0.000 0.452 504 Q N -0.007 119.576 119.800 -0.362 0.000 2.119 504 Q HA -0.142 4.201 4.340 0.005 0.000 0.201 504 Q C 2.066 177.578 176.000 -0.814 0.000 0.972 504 Q CA 0.928 56.355 55.803 -0.627 0.000 0.847 504 Q CB -0.092 28.207 28.738 -0.731 0.000 0.903 504 Q HN 0.273 nan 8.270 nan 0.000 0.433 505 L N 0.719 121.593 121.223 -0.582 0.000 2.017 505 L HA -0.091 4.252 4.340 0.005 0.000 0.208 505 L C 2.231 178.811 176.870 -0.482 0.000 1.073 505 L CA 2.305 56.839 54.840 -0.509 0.000 0.745 505 L CB -0.992 40.836 42.059 -0.386 0.000 0.894 505 L HN 0.261 nan 8.230 nan 0.000 0.432 506 A N -0.890 121.762 122.820 -0.280 0.000 1.933 506 A HA -0.272 4.051 4.320 0.005 0.000 0.218 506 A C 2.327 179.889 177.584 -0.036 0.000 1.175 506 A CA 1.761 53.745 52.037 -0.089 0.000 0.628 506 A CB -0.757 18.216 19.000 -0.046 0.000 0.814 506 A HN 0.646 nan 8.150 nan 0.000 0.444 507 E N -1.214 118.911 120.200 -0.126 0.000 2.077 507 E HA -0.226 4.127 4.350 0.005 0.000 0.193 507 E C 1.763 178.431 176.600 0.113 0.000 0.989 507 E CA 1.383 57.753 56.400 -0.051 0.000 0.800 507 E CB -0.207 29.395 29.700 -0.165 0.000 0.746 507 E HN 0.772 nan 8.360 nan 0.000 0.452 508 W N 0.083 121.357 121.300 -0.043 0.000 2.381 508 W HA -0.117 4.546 4.660 0.005 0.000 0.301 508 W C 2.070 178.665 176.519 0.126 0.000 1.205 508 W CA 0.673 58.021 57.345 0.005 0.000 1.285 508 W CB -1.304 28.118 29.460 -0.064 0.000 1.133 508 W HN 0.267 nan 8.180 nan 0.000 0.521 509 Y N -0.027 120.434 120.300 0.268 0.000 2.181 509 Y HA -0.225 4.328 4.550 0.005 0.000 0.288 509 Y C 2.477 178.493 175.900 0.194 0.000 1.146 509 Y CA 0.848 59.041 58.100 0.155 0.000 1.164 509 Y CB -0.658 37.786 38.460 -0.026 0.000 0.982 509 Y HN -0.226 nan 8.280 nan 0.000 0.515 510 I N 0.291 121.049 120.570 0.313 0.000 2.394 510 I HA -0.296 3.877 4.170 0.005 0.000 0.251 510 I C 2.474 178.728 176.117 0.227 0.000 1.136 510 I CA 1.275 62.708 61.300 0.222 0.000 1.425 510 I CB -0.303 37.785 38.000 0.145 0.000 1.079 510 I HN 0.169 nan 8.210 nan 0.000 0.425 511 K N 1.060 121.609 120.400 0.248 0.000 2.057 511 K HA -0.151 4.172 4.320 0.005 0.000 0.207 511 K C 2.067 178.808 176.600 0.234 0.000 1.049 511 K CA 1.352 57.772 56.287 0.222 0.000 0.931 511 K CB 0.087 32.730 32.500 0.237 0.000 0.714 511 K HN 0.114 nan 8.250 nan 0.000 0.440 512 V N 1.640 121.729 119.914 0.292 0.000 2.307 512 V HA -0.250 3.873 4.120 0.005 0.000 0.245 512 V C 2.305 178.595 176.094 0.327 0.000 1.045 512 V CA 1.687 64.167 62.300 0.300 0.000 1.024 512 V CB -0.333 31.694 31.823 0.341 0.000 0.651 512 V HN 0.314 nan 8.190 nan 0.000 0.449 513 I N 0.420 121.172 120.570 0.304 0.000 2.127 513 I HA -0.275 3.898 4.170 0.005 0.000 0.241 513 I C 2.287 178.564 176.117 0.267 0.000 1.075 513 I CA 1.865 63.328 61.300 0.271 0.000 1.334 513 I CB -0.532 37.597 38.000 0.215 0.000 1.040 513 I HN 0.332 nan 8.210 nan 0.000 0.405 514 D N 0.152 120.690 120.400 0.230 0.000 2.178 514 D HA -0.126 4.517 4.640 0.005 0.000 0.202 514 D C 2.202 178.591 176.300 0.150 0.000 0.974 514 D CA 1.374 55.491 54.000 0.195 0.000 0.841 514 D CB -0.421 40.478 40.800 0.165 0.000 0.953 514 D HN 0.290 nan 8.370 nan 0.000 0.478 515 T N -0.392 114.253 114.554 0.152 0.000 2.821 515 T HA -0.141 4.212 4.350 0.005 0.000 0.267 515 T C 1.277 175.906 174.700 -0.118 0.000 1.046 515 T CA 0.933 63.050 62.100 0.028 0.000 1.139 515 T CB -0.198 68.707 68.868 0.061 0.000 0.871 515 T HN 0.239 nan 8.240 nan 0.000 0.454 516 Y N 0.748 121.130 120.300 0.136 0.000 2.467 516 Y HA 0.353 4.906 4.550 0.005 0.000 0.250 516 Y C 1.101 177.081 175.900 0.133 0.000 1.155 516 Y CA -0.884 57.299 58.100 0.138 0.000 1.249 516 Y CB -0.306 38.249 38.460 0.159 0.000 1.146 516 Y HN 0.237 nan 8.280 nan 0.000 0.524 517 N N 0.481 119.325 118.700 0.241 0.000 2.727 517 N HA -0.210 4.533 4.740 0.005 0.000 0.249 517 N C -0.197 175.470 175.510 0.261 0.000 1.048 517 N CA -0.072 53.115 53.050 0.228 0.000 0.714 517 N CB -0.555 38.021 38.487 0.150 0.000 0.959 517 N HN 0.315 nan 8.380 nan 0.000 0.544 518 A N 0.195 123.188 122.820 0.288 0.000 2.445 518 A HA 0.291 4.614 4.320 0.005 0.000 0.242 518 A C 1.410 179.143 177.584 0.249 0.000 1.075 518 A CA 0.832 53.016 52.037 0.246 0.000 0.777 518 A CB 0.403 19.535 19.000 0.220 0.000 1.013 518 A HN 0.605 nan 8.150 nan 0.000 0.493 519 T N -1.632 113.045 114.554 0.205 0.000 3.043 519 T HA 0.353 4.706 4.350 0.005 0.000 0.272 519 T C -0.249 174.512 174.700 0.101 0.000 0.990 519 T CA 0.179 62.392 62.100 0.189 0.000 0.897 519 T CB -0.294 68.673 68.868 0.165 0.000 1.111 519 T HN 0.589 nan 8.240 nan 0.000 0.529 520 Y N 0.610 120.921 120.300 0.019 0.000 2.399 520 Y HA 0.557 5.110 4.550 0.005 0.000 0.327 520 Y C -1.727 174.148 175.900 -0.041 0.000 1.111 520 Y CA -1.398 56.686 58.100 -0.026 0.000 1.047 520 Y CB 1.481 39.872 38.460 -0.116 0.000 1.259 520 Y HN 0.074 nan 8.280 nan 0.000 0.434 521 L N 4.241 125.634 121.223 0.283 0.000 2.342 521 L HA 0.526 4.869 4.340 0.005 0.000 0.271 521 L C -1.304 175.405 176.870 -0.269 0.000 1.008 521 L CA -0.863 53.946 54.840 -0.052 0.000 0.818 521 L CB 2.058 43.979 42.059 -0.230 0.000 1.296 521 L HN 0.577 nan 8.230 nan 0.000 0.427 522 D N 1.225 121.377 120.400 -0.413 0.000 2.492 522 D HA 0.439 5.082 4.640 0.005 0.000 0.248 522 D C -1.396 174.617 176.300 -0.477 0.000 1.101 522 D CA -0.220 53.572 54.000 -0.348 0.000 0.840 522 D CB 1.101 41.840 40.800 -0.101 0.000 1.209 522 D HN 0.137 nan 8.370 nan 0.000 0.524 523 F N 2.622 122.501 119.950 -0.119 0.000 2.308 523 F HA 0.224 4.754 4.527 0.005 0.000 0.370 523 F C 0.564 176.376 175.800 0.019 0.000 1.100 523 F CA -0.919 57.017 58.000 -0.107 0.000 1.108 523 F CB 1.015 39.824 39.000 -0.318 0.000 1.293 523 F HN 0.220 nan 8.300 nan 0.000 0.478 524 D N 5.613 126.098 120.400 0.142 0.000 2.441 524 D HA 0.244 4.887 4.640 0.005 0.000 0.221 524 D C -0.357 175.910 176.300 -0.054 0.000 1.156 524 D CA -0.027 54.023 54.000 0.083 0.000 0.896 524 D CB 0.443 41.301 40.800 0.098 0.000 1.028 524 D HN 0.418 nan 8.370 nan 0.000 0.509 525 I N 3.316 123.934 120.570 0.079 0.000 2.330 525 I HA 0.185 4.358 4.170 0.005 0.000 0.286 525 I C 0.911 177.129 176.117 0.170 0.000 1.025 525 I CA -0.297 61.089 61.300 0.142 0.000 1.197 525 I CB 1.220 39.343 38.000 0.206 0.000 1.358 525 I HN 0.221 nan 8.210 nan 0.000 0.467 526 E N 5.054 125.385 120.200 0.220 0.000 2.624 526 E HA 0.449 4.802 4.350 0.005 0.000 0.210 526 E C -0.061 176.595 176.600 0.092 0.000 0.997 526 E CA -0.230 56.239 56.400 0.116 0.000 0.999 526 E CB 1.163 30.881 29.700 0.030 0.000 1.040 526 E HN 0.701 nan 8.360 nan 0.000 0.469 527 A N 0.322 123.220 122.820 0.129 0.000 2.566 527 A HA 0.710 5.034 4.320 0.005 0.000 0.292 527 A C -0.001 177.606 177.584 0.039 0.000 1.112 527 A CA -0.464 51.573 52.037 0.001 0.000 0.707 527 A CB 1.056 19.936 19.000 -0.199 0.000 1.302 527 A HN 0.124 nan 8.150 nan 0.000 0.409 528 G N -0.106 108.690 108.800 -0.006 0.000 2.398 528 G HA2 0.521 4.484 3.960 0.005 0.000 0.246 528 G HA3 0.521 4.484 3.960 0.005 0.000 0.246 528 G C -0.002 174.910 174.900 0.020 0.000 1.289 528 G CA 0.601 45.708 45.100 0.011 0.000 0.869 528 G HN 1.482 nan 8.290 nan 0.000 0.543 529 I N -1.491 119.108 120.570 0.047 0.000 3.279 529 I HA 0.547 4.720 4.170 0.005 0.000 0.315 529 I C -1.330 174.803 176.117 0.027 0.000 1.187 529 I CA -1.353 59.982 61.300 0.059 0.000 0.953 529 I CB 2.649 40.726 38.000 0.129 0.000 1.279 529 I HN 0.260 nan 8.210 nan 0.000 0.465 530 D N 2.190 122.602 120.400 0.019 0.000 2.468 530 D HA 0.444 5.087 4.640 0.005 0.000 0.218 530 D C 0.926 177.219 176.300 -0.012 0.000 1.155 530 D CA 0.052 54.049 54.000 -0.006 0.000 0.924 530 D CB 1.605 42.397 40.800 -0.014 0.000 1.029 530 D HN 0.722 nan 8.370 nan 0.000 0.515 531 A N 3.610 126.417 122.820 -0.021 0.000 1.933 531 A HA -0.215 4.108 4.320 0.005 0.000 0.218 531 A C 1.865 179.416 177.584 -0.055 0.000 1.175 531 A CA 1.706 53.719 52.037 -0.040 0.000 0.628 531 A CB -0.296 18.669 19.000 -0.059 0.000 0.814 531 A HN 0.599 nan 8.150 nan 0.000 0.444 532 D N -0.858 119.511 120.400 -0.052 0.000 2.144 532 D HA -0.176 4.467 4.640 0.005 0.000 0.199 532 D C 1.988 178.258 176.300 -0.051 0.000 0.984 532 D CA 1.621 55.589 54.000 -0.054 0.000 0.834 532 D CB -0.050 40.721 40.800 -0.049 0.000 0.955 532 D HN 0.509 nan 8.370 nan 0.000 0.465 533 K N -0.369 120.003 120.400 -0.047 0.000 2.057 533 K HA -0.134 4.189 4.320 0.005 0.000 0.206 533 K C 2.087 178.652 176.600 -0.058 0.000 1.050 533 K CA 0.769 57.025 56.287 -0.052 0.000 0.935 533 K CB -0.202 32.269 32.500 -0.048 0.000 0.715 533 K HN 0.150 nan 8.250 nan 0.000 0.439 534 L N 1.124 122.315 121.223 -0.052 0.000 2.046 534 L HA -0.094 4.249 4.340 0.005 0.000 0.208 534 L C 2.175 178.991 176.870 -0.089 0.000 1.077 534 L CA 2.111 56.910 54.840 -0.069 0.000 0.747 534 L CB -0.776 41.240 42.059 -0.071 0.000 0.896 534 L HN 0.228 nan 8.230 nan 0.000 0.432 535 A N -0.813 121.963 122.820 -0.073 0.000 1.902 535 A HA -0.222 4.101 4.320 0.005 0.000 0.217 535 A C 2.030 179.591 177.584 -0.038 0.000 1.181 535 A CA 1.868 53.871 52.037 -0.057 0.000 0.623 535 A CB -0.883 18.084 19.000 -0.056 0.000 0.818 535 A HN 0.535 nan 8.150 nan 0.000 0.443 536 D N 0.010 120.384 120.400 -0.043 0.000 2.144 536 D HA -0.065 4.578 4.640 0.005 0.000 0.199 536 D C 2.208 178.486 176.300 -0.035 0.000 0.984 536 D CA 1.483 55.461 54.000 -0.037 0.000 0.834 536 D CB -0.354 40.418 40.800 -0.046 0.000 0.955 536 D HN 0.435 nan 8.370 nan 0.000 0.465 537 A N 0.589 123.379 122.820 -0.049 0.000 1.898 537 A HA -0.075 4.248 4.320 0.005 0.000 0.216 537 A C 2.354 179.937 177.584 -0.002 0.000 1.181 537 A CA 0.726 52.737 52.037 -0.043 0.000 0.620 537 A CB -0.682 18.278 19.000 -0.067 0.000 0.819 537 A HN 0.207 nan 8.150 nan 0.000 0.442 538 L N -0.515 120.684 121.223 -0.039 0.000 2.275 538 L HA -0.090 4.253 4.340 0.005 0.000 0.215 538 L C 2.338 179.286 176.870 0.130 0.000 1.119 538 L CA 0.446 55.265 54.840 -0.035 0.000 0.790 538 L CB -0.447 41.487 42.059 -0.209 0.000 0.919 538 L HN 0.373 nan 8.230 nan 0.000 0.443 539 L N -0.398 120.868 121.223 0.073 0.000 2.093 539 L HA -0.204 4.139 4.340 0.005 0.000 0.208 539 L C 2.414 179.319 176.870 0.059 0.000 1.085 539 L CA 1.260 56.143 54.840 0.072 0.000 0.755 539 L CB -0.237 41.841 42.059 0.031 0.000 0.904 539 L HN 0.234 nan 8.230 nan 0.000 0.435 540 I N -1.221 119.374 120.570 0.042 0.000 2.233 540 I HA -0.225 3.948 4.170 0.005 0.000 0.243 540 I C 2.435 178.582 176.117 0.050 0.000 1.093 540 I CA 0.825 62.142 61.300 0.028 0.000 1.380 540 I CB -0.245 37.758 38.000 0.005 0.000 1.067 540 I HN -0.017 nan 8.210 nan 0.000 0.413 541 V N 1.691 121.663 119.914 0.098 0.000 2.287 541 V HA -0.321 3.802 4.120 0.005 0.000 0.248 541 V C 2.585 178.750 176.094 0.118 0.000 1.053 541 V CA 2.425 64.810 62.300 0.142 0.000 1.027 541 V CB -1.048 30.915 31.823 0.234 0.000 0.646 541 V HN 0.619 nan 8.190 nan 0.000 0.447 542 Q N 0.548 120.458 119.800 0.183 0.000 2.224 542 Q HA -0.229 4.114 4.340 0.005 0.000 0.203 542 Q C 2.285 178.241 176.000 -0.073 0.000 0.970 542 Q CA 1.735 57.531 55.803 -0.013 0.000 0.865 542 Q CB -0.421 28.302 28.738 -0.025 0.000 0.922 542 Q HN 0.607 nan 8.270 nan 0.000 0.445 543 R N 1.036 121.523 120.500 -0.020 0.000 2.062 543 R HA -0.092 4.251 4.340 0.005 0.000 0.229 543 R C 1.708 177.980 176.300 -0.047 0.000 1.128 543 R CA 1.589 57.673 56.100 -0.025 0.000 0.960 543 R CB 0.105 30.405 30.300 -0.001 0.000 0.855 543 R HN 0.392 nan 8.270 nan 0.000 0.432 544 E N -0.364 119.802 120.200 -0.055 0.000 2.216 544 E HA -0.030 4.323 4.350 0.005 0.000 0.192 544 E C 0.118 176.590 176.600 -0.213 0.000 0.988 544 E CA 0.499 56.860 56.400 -0.066 0.000 0.834 544 E CB 0.398 30.084 29.700 -0.024 0.000 0.772 544 E HN 0.091 nan 8.360 nan 0.000 0.479 545 R N 0.835 121.099 120.500 -0.392 0.000 2.681 545 R HA 0.145 4.488 4.340 0.005 0.000 0.277 545 R C -2.209 173.550 176.300 -0.901 0.000 1.563 545 R CA -1.423 54.070 56.100 -1.012 0.000 1.673 545 R CB 0.618 30.442 30.300 -0.792 0.000 1.258 545 R HN 0.076 nan 8.270 nan 0.000 0.650 546 P HA -0.124 nan 4.420 nan 0.000 0.229 546 P C 0.509 177.719 177.300 -0.150 0.000 1.150 546 P CA 0.801 63.757 63.100 -0.240 0.000 0.765 546 P CB -0.005 31.676 31.700 -0.031 0.000 0.783 547 W N -1.068 120.183 121.300 -0.081 0.000 3.220 547 W HA 0.415 5.078 4.660 0.005 0.000 0.328 547 W C -0.360 176.077 176.519 -0.137 0.000 1.205 547 W CA -0.424 56.863 57.345 -0.097 0.000 1.773 547 W CB -0.808 28.620 29.460 -0.054 0.000 1.086 547 W HN -0.395 nan 8.180 nan 0.000 0.622 548 V N 3.417 123.081 119.914 -0.417 0.000 2.406 548 V HA 0.209 4.332 4.120 0.005 0.000 0.272 548 V C 0.409 176.221 176.094 -0.469 0.000 1.043 548 V CA -1.028 61.086 62.300 -0.309 0.000 0.915 548 V CB 0.784 32.463 31.823 -0.240 0.000 0.988 548 V HN -0.026 nan 8.190 nan 0.000 0.466 549 K N 4.662 124.781 120.400 -0.468 0.000 2.118 549 K HA 0.572 4.895 4.320 0.005 0.000 0.264 549 K C -0.877 175.583 176.600 -0.233 0.000 1.000 549 K CA -0.112 55.789 56.287 -0.644 0.000 0.929 549 K CB 1.119 32.901 32.500 -1.196 0.000 1.021 549 K HN 0.500 nan 8.250 nan 0.000 0.463 550 F N 0.465 120.361 119.950 -0.090 0.000 2.482 550 F HA 0.244 4.775 4.527 0.005 0.000 0.331 550 F C 0.522 176.403 175.800 0.135 0.000 1.115 550 F CA -0.979 57.053 58.000 0.052 0.000 0.955 550 F CB 2.133 41.210 39.000 0.128 0.000 1.136 550 F HN 0.404 nan 8.300 nan 0.000 0.452 551 S N 3.607 119.437 115.700 0.216 0.000 2.503 551 S HA 0.730 5.203 4.470 0.005 0.000 0.301 551 S C -1.288 173.227 174.600 -0.141 0.000 1.087 551 S CA -0.443 57.876 58.200 0.197 0.000 1.042 551 S CB 0.794 64.118 63.200 0.208 0.000 1.043 551 S HN 0.422 nan 8.310 nan 0.000 0.489 552 F N 2.045 122.187 119.950 0.320 0.000 2.499 552 F HA 0.388 4.918 4.527 0.005 0.000 0.333 552 F C 0.435 176.376 175.800 0.235 0.000 1.138 552 F CA -0.555 57.617 58.000 0.287 0.000 0.945 552 F CB 2.269 41.415 39.000 0.243 0.000 1.181 552 F HN 0.365 nan 8.300 nan 0.000 0.435 553 T N 5.572 120.329 114.554 0.337 0.000 2.758 553 T HA 0.779 5.132 4.350 0.005 0.000 0.285 553 T C -0.445 174.387 174.700 0.220 0.000 0.981 553 T CA -0.441 61.821 62.100 0.269 0.000 0.965 553 T CB 0.555 69.588 68.868 0.275 0.000 0.927 553 T HN 0.334 nan 8.240 nan 0.000 0.448 554 L N 4.198 125.538 121.223 0.195 0.000 2.376 554 L HA 0.564 4.907 4.340 0.005 0.000 0.258 554 L C -2.618 174.328 176.870 0.125 0.000 1.013 554 L CA -2.914 52.021 54.840 0.160 0.000 0.822 554 L CB 2.122 44.291 42.059 0.185 0.000 1.388 554 L HN 0.313 nan 8.230 nan 0.000 0.413 555 P HA 0.162 nan 4.420 nan 0.000 0.269 555 P C -1.018 176.363 177.300 0.135 0.000 1.215 555 P CA -0.169 62.995 63.100 0.105 0.000 0.780 555 P CB 0.957 32.714 31.700 0.095 0.000 0.898 556 S N 0.082 115.887 115.700 0.174 0.000 2.638 556 S HA 0.701 5.174 4.470 0.005 0.000 0.274 556 S C -1.799 172.944 174.600 0.239 0.000 1.157 556 S CA -0.717 57.590 58.200 0.178 0.000 0.826 556 S CB 2.042 65.340 63.200 0.163 0.000 1.139 556 S HN 0.465 nan 8.310 nan 0.000 0.474 557 D N 0.174 120.629 120.400 0.092 0.000 2.927 557 D HA 0.351 4.994 4.640 0.005 0.000 0.219 557 D C -2.300 173.887 176.300 -0.188 0.000 1.248 557 D CA -1.829 52.136 54.000 -0.059 0.000 0.861 557 D CB 2.490 43.386 40.800 0.161 0.000 1.677 557 D HN 0.305 nan 8.370 nan 0.000 0.511 558 P HA -0.004 nan 4.420 nan 0.000 0.228 558 P C 0.998 178.286 177.300 -0.021 0.000 1.151 558 P CA 0.637 63.577 63.100 -0.267 0.000 0.770 558 P CB 0.278 31.710 31.700 -0.445 0.000 0.786 559 G N -0.089 108.784 108.800 0.122 0.000 2.887 559 G HA2 0.120 4.083 3.960 0.005 0.000 0.211 559 G HA3 0.120 4.083 3.960 0.005 0.000 0.211 559 G C 1.344 176.272 174.900 0.047 0.000 1.152 559 G CA 0.094 45.274 45.100 0.133 0.000 0.769 559 G HN 0.445 nan 8.290 nan 0.000 0.541 560 I N -4.931 115.656 120.570 0.028 0.000 4.864 560 I HA 0.483 4.656 4.170 0.005 0.000 0.337 560 I C 1.119 177.213 176.117 -0.038 0.000 1.283 560 I CA 0.310 61.606 61.300 -0.006 0.000 1.350 560 I CB 0.586 38.590 38.000 0.006 0.000 1.412 560 I HN 0.229 nan 8.210 nan 0.000 0.487 561 G N 3.236 112.024 108.800 -0.020 0.000 2.520 561 G HA2 -0.201 3.762 3.960 0.005 0.000 0.248 561 G HA3 -0.201 3.762 3.960 0.005 0.000 0.248 561 G C -0.346 174.557 174.900 0.004 0.000 1.161 561 G CA -0.024 45.063 45.100 -0.021 0.000 0.946 561 G HN 0.287 nan 8.290 nan 0.000 0.565 562 L N 1.482 122.694 121.223 -0.018 0.000 2.439 562 L HA 0.538 4.881 4.340 0.005 0.000 0.269 562 L C 1.591 178.492 176.870 0.051 0.000 1.179 562 L CA 0.078 54.947 54.840 0.049 0.000 0.828 562 L CB 0.835 42.949 42.059 0.091 0.000 1.106 562 L HN 1.065 nan 8.230 nan 0.000 0.467 563 A N 2.135 125.011 122.820 0.094 0.000 3.893 563 A HA 0.384 4.707 4.320 0.005 0.000 0.178 563 A C 1.655 179.307 177.584 0.115 0.000 1.767 563 A CA 0.538 52.630 52.037 0.091 0.000 1.675 563 A CB -1.283 17.772 19.000 0.093 0.000 1.358 563 A HN 0.805 nan 8.150 nan 0.000 0.477 564 G N -0.796 108.061 108.800 0.095 0.000 2.470 564 G HA2 0.085 4.048 3.960 0.005 0.000 0.220 564 G HA3 0.085 4.048 3.960 0.005 0.000 0.220 564 G C 1.286 176.245 174.900 0.099 0.000 1.121 564 G CA 1.313 46.465 45.100 0.086 0.000 0.766 564 G HN 1.013 nan 8.290 nan 0.000 0.553 565 G N -0.271 108.600 108.800 0.118 0.000 2.470 565 G HA2 -0.256 3.707 3.960 0.005 0.000 0.220 565 G HA3 -0.256 3.707 3.960 0.005 0.000 0.220 565 G C 1.502 176.488 174.900 0.143 0.000 1.121 565 G CA 0.864 46.038 45.100 0.123 0.000 0.766 565 G HN 0.400 nan 8.290 nan 0.000 0.553 566 Y N 2.163 122.471 120.300 0.012 0.000 2.207 566 Y HA -0.081 4.471 4.550 0.005 0.000 0.287 566 Y C 2.622 178.496 175.900 -0.043 0.000 1.156 566 Y CA 1.059 59.152 58.100 -0.010 0.000 1.182 566 Y CB -0.642 37.816 38.460 -0.004 0.000 0.979 566 Y HN 0.113 nan 8.280 nan 0.000 0.521 567 G N 0.140 108.902 108.800 -0.063 0.000 2.448 567 G HA2 -0.226 3.737 3.960 0.005 0.000 0.219 567 G HA3 -0.226 3.737 3.960 0.005 0.000 0.219 567 G C 1.781 176.574 174.900 -0.178 0.000 1.127 567 G CA 1.116 46.110 45.100 -0.177 0.000 0.766 567 G HN 0.498 nan 8.290 nan 0.000 0.552 568 I N 0.770 121.269 120.570 -0.118 0.000 2.252 568 I HA -0.115 4.058 4.170 0.005 0.000 0.245 568 I C 2.433 178.387 176.117 -0.272 0.000 1.102 568 I CA 0.535 61.745 61.300 -0.150 0.000 1.385 568 I CB -0.140 37.813 38.000 -0.079 0.000 1.064 568 I HN 0.062 nan 8.210 nan 0.000 0.414 569 I N 0.814 121.225 120.570 -0.266 0.000 2.315 569 I HA -0.215 3.958 4.170 0.005 0.000 0.248 569 I C 2.409 178.346 176.117 -0.299 0.000 1.117 569 I CA 1.561 62.682 61.300 -0.298 0.000 1.404 569 I CB -1.341 36.594 38.000 -0.108 0.000 1.071 569 I HN 0.327 nan 8.210 nan 0.000 0.419 570 E N 0.554 120.520 120.200 -0.389 0.000 2.085 570 E HA -0.184 4.169 4.350 0.005 0.000 0.194 570 E C 2.118 178.551 176.600 -0.278 0.000 0.994 570 E CA 1.940 58.095 56.400 -0.408 0.000 0.801 570 E CB -0.155 29.245 29.700 -0.501 0.000 0.743 570 E HN 0.444 nan 8.360 nan 0.000 0.453 571 T N 1.084 115.497 114.554 -0.235 0.000 2.746 571 T HA -0.138 4.215 4.350 0.005 0.000 0.267 571 T C 1.818 176.429 174.700 -0.148 0.000 1.039 571 T CA 1.008 63.006 62.100 -0.170 0.000 1.142 571 T CB -0.041 68.741 68.868 -0.144 0.000 0.866 571 T HN 0.069 nan 8.240 nan 0.000 0.444 572 M N 1.331 120.823 119.600 -0.180 0.000 2.080 572 M HA 0.000 4.483 4.480 0.005 0.000 0.260 572 M C 2.828 179.095 176.300 -0.056 0.000 1.068 572 M CA 1.551 56.777 55.300 -0.123 0.000 1.109 572 M CB -1.617 30.851 32.600 -0.219 0.000 1.342 572 M HN 0.316 nan 8.290 nan 0.000 0.405 573 A N -0.059 122.707 122.820 -0.090 0.000 1.902 573 A HA -0.206 4.117 4.320 0.005 0.000 0.217 573 A C 2.301 179.835 177.584 -0.082 0.000 1.181 573 A CA 2.129 54.125 52.037 -0.069 0.000 0.623 573 A CB -0.578 18.226 19.000 -0.326 0.000 0.818 573 A HN 0.373 nan 8.150 nan 0.000 0.443 574 K N 0.376 120.703 120.400 -0.122 0.000 2.097 574 K HA -0.067 4.256 4.320 0.005 0.000 0.206 574 K C 1.640 178.206 176.600 -0.057 0.000 1.049 574 K CA 1.724 57.953 56.287 -0.097 0.000 0.933 574 K CB -0.150 32.282 32.500 -0.113 0.000 0.717 574 K HN 0.479 nan 8.250 nan 0.000 0.442 575 K N -1.224 119.147 120.400 -0.049 0.000 2.444 575 K HA 0.136 4.459 4.320 0.005 0.000 0.193 575 K C 0.491 177.090 176.600 -0.001 0.000 1.024 575 K CA 0.645 56.916 56.287 -0.027 0.000 1.077 575 K CB 0.417 32.898 32.500 -0.031 0.000 0.833 575 K HN 0.390 nan 8.250 nan 0.000 0.517 576 G N 1.572 110.380 108.800 0.014 0.000 2.132 576 G HA2 -0.209 3.754 3.960 0.005 0.000 0.228 576 G HA3 -0.209 3.754 3.960 0.005 0.000 0.228 576 G C -0.010 174.929 174.900 0.065 0.000 1.000 576 G CA -0.219 44.904 45.100 0.038 0.000 0.693 576 G HN 0.102 nan 8.290 nan 0.000 0.515 577 V N 1.963 121.929 119.914 0.086 0.000 2.498 577 V HA 0.445 4.568 4.120 0.005 0.000 0.279 577 V C 1.367 177.580 176.094 0.199 0.000 1.048 577 V CA -0.402 61.995 62.300 0.160 0.000 0.967 577 V CB 1.218 33.145 31.823 0.174 0.000 0.988 577 V HN 0.664 nan 8.190 nan 0.000 0.473 578 R N 3.628 124.245 120.500 0.195 0.000 2.570 578 R HA 0.383 4.726 4.340 0.005 0.000 0.277 578 R C -1.165 175.321 176.300 0.311 0.000 1.039 578 R CA -0.347 55.831 56.100 0.131 0.000 1.065 578 R CB 0.351 30.602 30.300 -0.081 0.000 0.964 578 R HN 0.357 nan 8.270 nan 0.000 0.428 579 V N 3.634 123.693 119.914 0.241 0.000 2.327 579 V HA 0.078 4.201 4.120 0.005 0.000 0.272 579 V C -0.020 176.209 176.094 0.224 0.000 1.019 579 V CA -0.535 61.984 62.300 0.365 0.000 0.814 579 V CB 1.216 33.208 31.823 0.282 0.000 1.040 579 V HN 0.911 nan 8.190 nan 0.000 0.440 580 D N 2.996 123.548 120.400 0.253 0.000 2.249 580 D HA 0.054 4.697 4.640 0.005 0.000 0.205 580 D C 0.954 177.415 176.300 0.269 0.000 0.962 580 D CA 0.556 54.655 54.000 0.165 0.000 0.860 580 D CB 1.048 41.877 40.800 0.047 0.000 0.955 580 D HN 0.422 nan 8.370 nan 0.000 0.505 581 R N 0.422 121.149 120.500 0.379 0.000 2.535 581 R HA 0.365 4.708 4.340 0.005 0.000 0.274 581 R C -2.120 174.424 176.300 0.406 0.000 1.090 581 R CA -0.380 55.941 56.100 0.368 0.000 0.930 581 R CB 2.009 32.561 30.300 0.420 0.000 1.223 581 R HN -0.268 nan 8.270 nan 0.000 0.441 582 V N 4.057 124.168 119.914 0.328 0.000 2.376 582 V HA 0.324 4.447 4.120 0.005 0.000 0.287 582 V C -0.693 175.566 176.094 0.274 0.000 1.015 582 V CA -0.820 61.677 62.300 0.329 0.000 0.834 582 V CB 1.368 33.353 31.823 0.271 0.000 1.001 582 V HN 0.700 nan 8.190 nan 0.000 0.428 583 N N 7.093 125.960 118.700 0.278 0.000 2.898 583 N HA 0.392 5.135 4.740 0.005 0.000 0.245 583 N C -2.611 173.028 175.510 0.215 0.000 1.185 583 N CA -1.805 51.386 53.050 0.236 0.000 0.879 583 N CB 1.687 40.320 38.487 0.243 0.000 1.157 583 N HN 0.331 nan 8.380 nan 0.000 0.503 584 P HA 0.045 nan 4.420 nan 0.000 0.268 584 P C -0.442 176.942 177.300 0.140 0.000 1.205 584 P CA 0.082 63.280 63.100 0.164 0.000 0.771 584 P CB 0.789 32.581 31.700 0.154 0.000 0.858 585 M N 2.735 122.403 119.600 0.113 0.000 2.201 585 M HA 0.108 4.591 4.480 0.005 0.000 0.345 585 M C 0.677 177.020 176.300 0.072 0.000 1.352 585 M CA -0.075 55.260 55.300 0.059 0.000 1.218 585 M CB 0.175 32.775 32.600 -0.000 0.000 1.512 585 M HN 0.296 nan 8.290 nan 0.000 0.447 586 T N 2.876 117.467 114.554 0.061 0.000 4.104 586 T HA 0.516 4.869 4.350 0.005 0.000 0.285 586 T C -0.167 174.453 174.700 -0.133 0.000 1.346 586 T CA -0.564 61.609 62.100 0.122 0.000 1.158 586 T CB -0.727 68.210 68.868 0.115 0.000 1.290 586 T HN 0.780 nan 8.240 nan 0.000 0.975 587 M N -0.946 118.443 119.600 -0.352 0.000 2.773 587 M HA 0.529 5.012 4.480 0.005 0.000 0.270 587 M C -1.680 174.193 176.300 -0.712 0.000 1.238 587 M CA -0.834 54.111 55.300 -0.591 0.000 0.832 587 M CB 1.309 33.723 32.600 -0.310 0.000 1.672 587 M HN -0.023 nan 8.290 nan 0.000 0.480 588 D N 1.250 121.274 120.400 -0.627 0.000 2.803 588 D HA -0.194 4.449 4.640 0.005 0.000 0.233 588 D C -0.210 175.974 176.300 -0.193 0.000 1.182 588 D CA 1.304 55.039 54.000 -0.441 0.000 0.726 588 D CB -1.397 39.306 40.800 -0.161 0.000 0.987 588 D HN 0.800 nan 8.370 nan 0.000 0.412 589 Y N -1.655 118.599 120.300 -0.077 0.000 2.490 589 Y HA -0.043 4.510 4.550 0.005 0.000 0.285 589 Y C 1.616 177.641 175.900 0.207 0.000 1.117 589 Y CA 0.021 58.134 58.100 0.022 0.000 1.262 589 Y CB 0.096 38.395 38.460 -0.268 0.000 1.043 589 Y HN 0.194 nan 8.280 nan 0.000 0.553 590 Y N -2.833 117.505 120.300 0.063 0.000 2.802 590 Y HA -0.424 4.129 4.550 0.004 0.000 0.485 590 Y C 1.734 177.717 175.900 0.139 0.000 1.190 590 Y CA 1.251 59.407 58.100 0.093 0.000 2.757 590 Y CB -1.943 36.601 38.460 0.140 0.000 0.919 590 Y HN 0.509 nan 8.280 nan 0.000 0.540 591 W N 0.915 122.361 121.300 0.243 0.000 3.003 591 W HA 0.520 5.182 4.660 0.004 0.000 0.257 591 W C 0.324 176.912 176.519 0.115 0.000 1.308 591 W CA 1.436 58.870 57.345 0.148 0.000 1.529 591 W CB 0.121 29.648 29.460 0.112 0.000 1.115 591 W HN 0.208 nan 8.180 nan 0.000 0.659 592 T N 2.344 116.625 114.554 -0.454 0.000 2.932 592 T HA 0.357 4.710 4.350 0.005 0.000 0.318 592 T C -2.790 171.786 174.700 -0.208 0.000 1.265 592 T CA -1.369 60.450 62.100 -0.468 0.000 1.036 592 T CB 2.167 70.380 68.868 -1.092 0.000 1.209 592 T HN -0.353 nan 8.240 nan 0.000 0.484 593 P HA 0.241 nan 4.420 nan 0.000 0.272 593 P C -0.614 176.708 177.300 0.036 0.000 1.223 593 P CA -0.275 62.795 63.100 -0.050 0.000 0.784 593 P CB 0.541 32.216 31.700 -0.041 0.000 0.923 594 S N 2.259 117.937 115.700 -0.036 0.000 3.530 594 S HA 0.145 4.618 4.470 0.005 0.000 0.279 594 S C 0.542 175.281 174.600 0.232 0.000 1.280 594 S CA -0.348 57.849 58.200 -0.006 0.000 0.946 594 S CB -1.232 61.846 63.200 -0.203 0.000 1.501 594 S HN 0.551 nan 8.310 nan 0.000 0.498 595 N N 0.941 119.779 118.700 0.231 0.000 3.002 595 N HA 0.661 5.404 4.740 0.005 0.000 0.331 595 N C 0.869 176.503 175.510 0.206 0.000 1.384 595 N CA -0.664 52.474 53.050 0.147 0.000 0.780 595 N CB 0.021 38.507 38.487 -0.003 0.000 1.492 595 N HN 0.097 nan 8.380 nan 0.000 0.608 596 A N -0.487 122.340 122.820 0.012 0.000 1.898 596 A HA -0.151 4.172 4.320 0.005 0.000 0.216 596 A C 1.875 179.429 177.584 -0.049 0.000 1.181 596 A CA 1.679 53.734 52.037 0.029 0.000 0.620 596 A CB -1.137 17.810 19.000 -0.088 0.000 0.819 596 A HN 0.866 nan 8.150 nan 0.000 0.442 597 E N -0.016 120.146 120.200 -0.065 0.000 2.058 597 E HA -0.250 4.103 4.350 0.005 0.000 0.194 597 E C 1.635 178.171 176.600 -0.107 0.000 0.997 597 E CA 1.541 57.885 56.400 -0.094 0.000 0.801 597 E CB -0.139 29.522 29.700 -0.066 0.000 0.746 597 E HN 0.559 nan 8.360 nan 0.000 0.450 598 N N 0.044 118.711 118.700 -0.055 0.000 2.270 598 N HA -0.072 4.671 4.740 0.005 0.000 0.181 598 N C 1.543 177.011 175.510 -0.070 0.000 1.016 598 N CA 1.060 54.056 53.050 -0.091 0.000 0.870 598 N CB -0.247 38.198 38.487 -0.070 0.000 0.979 598 N HN 0.236 nan 8.380 nan 0.000 0.431 599 A N 1.042 123.872 122.820 0.018 0.000 1.933 599 A HA -0.038 4.285 4.320 0.005 0.000 0.218 599 A C 2.271 179.725 177.584 -0.216 0.000 1.175 599 A CA 0.801 52.837 52.037 -0.003 0.000 0.628 599 A CB -0.528 18.517 19.000 0.076 0.000 0.814 599 A HN 0.195 nan 8.150 nan 0.000 0.444 600 I N -0.652 119.688 120.570 -0.384 0.000 2.252 600 I HA -0.238 3.935 4.170 0.005 0.000 0.245 600 I C 2.424 178.311 176.117 -0.384 0.000 1.102 600 I CA 1.343 62.206 61.300 -0.728 0.000 1.385 600 I CB -0.220 37.256 38.000 -0.873 0.000 1.064 600 I HN 0.274 nan 8.210 nan 0.000 0.414 601 K N 0.331 120.600 120.400 -0.219 0.000 2.057 601 K HA -0.136 4.187 4.320 0.005 0.000 0.207 601 K C 2.097 178.654 176.600 -0.072 0.000 1.049 601 K CA 1.228 57.448 56.287 -0.112 0.000 0.931 601 K CB -0.223 32.215 32.500 -0.103 0.000 0.714 601 K HN 0.141 nan 8.250 nan 0.000 0.440 602 V N 1.473 121.331 119.914 -0.093 0.000 2.295 602 V HA -0.287 3.836 4.120 0.005 0.000 0.246 602 V C 2.384 178.503 176.094 0.042 0.000 1.049 602 V CA 2.095 64.376 62.300 -0.031 0.000 1.024 602 V CB -0.713 31.107 31.823 -0.005 0.000 0.648 602 V HN 0.377 nan 8.190 nan 0.000 0.447 603 A N -0.269 122.567 122.820 0.027 0.000 1.908 603 A HA -0.284 4.039 4.320 0.005 0.000 0.218 603 A C 2.142 179.956 177.584 0.383 0.000 1.181 603 A CA 2.121 54.288 52.037 0.218 0.000 0.627 603 A CB -0.521 18.536 19.000 0.095 0.000 0.818 603 A HN 0.667 nan 8.150 nan 0.000 0.445 604 E N -0.142 120.225 120.200 0.278 0.000 2.110 604 E HA -0.169 4.184 4.350 0.005 0.000 0.193 604 E C 1.696 178.414 176.600 0.197 0.000 0.988 604 E CA 1.123 57.702 56.400 0.299 0.000 0.804 604 E CB -0.218 29.597 29.700 0.191 0.000 0.745 604 E HN 0.569 nan 8.360 nan 0.000 0.458 605 N N 0.477 119.246 118.700 0.114 0.000 2.216 605 N HA -0.096 4.647 4.740 0.005 0.000 0.183 605 N C 1.918 177.447 175.510 0.032 0.000 1.017 605 N CA 0.728 53.810 53.050 0.053 0.000 0.861 605 N CB -0.238 38.252 38.487 0.006 0.000 0.986 605 N HN 0.010 nan 8.380 nan 0.000 0.428 606 V N 1.074 121.033 119.914 0.074 0.000 2.427 606 V HA -0.174 3.949 4.120 0.005 0.000 0.248 606 V C 1.957 178.081 176.094 0.050 0.000 1.051 606 V CA 1.059 63.392 62.300 0.056 0.000 1.048 606 V CB -0.686 31.215 31.823 0.129 0.000 0.666 606 V HN 0.155 nan 8.190 nan 0.000 0.456 607 F N 1.634 121.530 119.950 -0.089 0.000 2.095 607 F HA -0.254 4.276 4.527 0.005 0.000 0.298 607 F C 2.630 178.329 175.800 -0.168 0.000 1.104 607 F CA 2.333 60.167 58.000 -0.277 0.000 1.232 607 F CB -0.166 38.473 39.000 -0.601 0.000 0.987 607 F HN 0.013 nan 8.300 nan 0.000 0.475 608 R N 0.585 121.172 120.500 0.144 0.000 2.081 608 R HA -0.184 4.159 4.340 0.005 0.000 0.235 608 R C 2.220 178.485 176.300 -0.057 0.000 1.131 608 R CA 2.116 58.253 56.100 0.062 0.000 0.960 608 R CB -0.699 29.649 30.300 0.079 0.000 0.856 608 R HN 0.459 nan 8.270 nan 0.000 0.436 609 Q N -0.187 119.547 119.800 -0.110 0.000 2.084 609 Q HA -0.134 4.209 4.340 0.005 0.000 0.202 609 Q C 2.140 178.174 176.000 0.056 0.000 0.978 609 Q CA 1.792 57.486 55.803 -0.182 0.000 0.844 609 Q CB -0.116 28.303 28.738 -0.531 0.000 0.898 609 Q HN 0.391 nan 8.270 nan 0.000 0.426 610 L N 0.253 121.475 121.223 -0.003 0.000 2.156 610 L HA -0.121 4.222 4.340 0.005 0.000 0.208 610 L C 2.328 179.196 176.870 -0.002 0.000 1.095 610 L CA 0.660 55.540 54.840 0.066 0.000 0.770 610 L CB -0.296 41.775 42.059 0.021 0.000 0.914 610 L HN 0.077 nan 8.230 nan 0.000 0.439 611 K N 0.136 120.420 120.400 -0.193 0.000 2.147 611 K HA -0.208 4.115 4.320 0.005 0.000 0.205 611 K C 2.083 178.649 176.600 -0.057 0.000 1.049 611 K CA 1.153 57.330 56.287 -0.184 0.000 0.936 611 K CB -0.045 32.290 32.500 -0.275 0.000 0.722 611 K HN 0.181 nan 8.250 nan 0.000 0.446 612 Q N 0.755 120.541 119.800 -0.024 0.000 2.230 612 Q HA 0.047 4.390 4.340 0.005 0.000 0.202 612 Q C 1.761 177.734 176.000 -0.044 0.000 0.963 612 Q CA 0.985 56.789 55.803 0.002 0.000 0.866 612 Q CB 0.085 28.861 28.738 0.062 0.000 0.931 612 Q HN 0.303 nan 8.270 nan 0.000 0.452 613 I N -1.389 119.122 120.570 -0.099 0.000 2.494 613 I HA -0.096 4.077 4.170 0.005 0.000 0.250 613 I C 0.005 175.854 176.117 -0.447 0.000 1.112 613 I CA 0.505 61.596 61.300 -0.349 0.000 1.438 613 I CB 0.260 37.915 38.000 -0.575 0.000 1.111 613 I HN 0.038 nan 8.210 nan 0.000 0.431 614 Y N 1.651 121.920 120.300 -0.052 0.000 2.836 614 Y HA 0.287 4.840 4.550 0.005 0.000 0.359 614 Y C -1.683 174.175 175.900 -0.070 0.000 1.060 614 Y CA -2.141 55.924 58.100 -0.058 0.000 1.161 614 Y CB -0.112 38.311 38.460 -0.063 0.000 1.225 614 Y HN 0.019 nan 8.280 nan 0.000 0.621 615 P HA -0.196 nan 4.420 nan 0.000 0.225 615 P C 0.945 178.262 177.300 0.028 0.000 1.148 615 P CA 1.366 64.478 63.100 0.019 0.000 0.779 615 P CB 0.511 32.214 31.700 0.006 0.000 0.780 616 E N 0.720 120.949 120.200 0.048 0.000 2.435 616 E HA -0.031 4.322 4.350 0.005 0.000 0.195 616 E C 0.370 176.986 176.600 0.027 0.000 1.029 616 E CA 0.444 56.866 56.400 0.037 0.000 0.865 616 E CB -0.429 29.297 29.700 0.042 0.000 0.833 616 E HN 0.237 nan 8.360 nan 0.000 0.510 617 K N 1.837 122.250 120.400 0.021 0.000 2.218 617 K HA 0.184 4.507 4.320 0.005 0.000 0.276 617 K C 0.424 177.015 176.600 -0.014 0.000 1.022 617 K CA -0.071 56.207 56.287 -0.015 0.000 0.946 617 K CB 1.066 33.528 32.500 -0.063 0.000 1.000 617 K HN 0.155 nan 8.250 nan 0.000 0.468 618 S N 1.153 116.858 115.700 0.008 0.000 2.608 618 S HA 0.029 4.502 4.470 0.005 0.000 0.261 618 S C 0.542 175.179 174.600 0.060 0.000 1.314 618 S CA -0.546 57.682 58.200 0.046 0.000 0.992 618 S CB 0.701 63.940 63.200 0.064 0.000 0.935 618 S HN 0.502 nan 8.310 nan 0.000 0.564 619 D N 1.131 121.622 120.400 0.151 0.000 2.144 619 D HA -0.086 4.557 4.640 0.005 0.000 0.199 619 D C 1.758 178.248 176.300 0.316 0.000 0.984 619 D CA 1.504 55.681 54.000 0.294 0.000 0.834 619 D CB -0.418 40.611 40.800 0.382 0.000 0.955 619 D HN 0.691 nan 8.370 nan 0.000 0.465 620 E N 1.059 121.425 120.200 0.277 0.000 2.077 620 E HA -0.136 4.217 4.350 0.005 0.000 0.193 620 E C 2.013 178.753 176.600 0.233 0.000 0.989 620 E CA 0.790 57.369 56.400 0.297 0.000 0.800 620 E CB -0.227 29.590 29.700 0.194 0.000 0.746 620 E HN 0.435 nan 8.360 nan 0.000 0.452 621 E N -0.003 120.271 120.200 0.122 0.000 2.077 621 E HA -0.149 4.204 4.350 0.005 0.000 0.193 621 E C 1.913 178.531 176.600 0.029 0.000 0.989 621 E CA 0.686 57.118 56.400 0.054 0.000 0.800 621 E CB -0.042 29.654 29.700 -0.006 0.000 0.746 621 E HN 0.187 nan 8.360 nan 0.000 0.452 622 I N -0.098 120.450 120.570 -0.036 0.000 2.179 622 I HA -0.242 3.931 4.170 0.005 0.000 0.242 622 I C 2.039 178.188 176.117 0.053 0.000 1.088 622 I CA 1.371 62.568 61.300 -0.171 0.000 1.357 622 I CB -1.225 36.377 38.000 -0.663 0.000 1.051 622 I HN 0.317 nan 8.210 nan 0.000 0.409 623 W N 1.594 123.050 121.300 0.260 0.000 2.342 623 W HA -0.206 4.457 4.660 0.005 0.000 0.297 623 W C 2.571 179.201 176.519 0.186 0.000 1.213 623 W CA 0.559 58.078 57.345 0.289 0.000 1.251 623 W CB -0.234 29.394 29.460 0.280 0.000 1.136 623 W HN 0.086 nan 8.180 nan 0.000 0.526 624 K N -0.229 120.385 120.400 0.356 0.000 2.283 624 K HA -0.121 4.202 4.320 0.005 0.000 0.202 624 K C 1.845 178.541 176.600 0.161 0.000 1.048 624 K CA 1.124 57.533 56.287 0.204 0.000 0.948 624 K CB -0.317 32.246 32.500 0.106 0.000 0.742 624 K HN 0.267 nan 8.250 nan 0.000 0.458 625 M N 0.485 120.180 119.600 0.158 0.000 2.419 625 M HA 0.023 4.506 4.480 0.005 0.000 0.264 625 M C 0.575 176.996 176.300 0.201 0.000 1.082 625 M CA 0.734 56.118 55.300 0.140 0.000 1.119 625 M CB 0.127 32.769 32.600 0.070 0.000 1.398 625 M HN 0.011 nan 8.290 nan 0.000 0.453 626 I N 0.374 121.099 120.570 0.259 0.000 2.472 626 I HA 0.319 4.492 4.170 0.005 0.000 0.290 626 I C 0.534 176.792 176.117 0.235 0.000 1.016 626 I CA -0.534 60.943 61.300 0.295 0.000 1.348 626 I CB 1.161 39.433 38.000 0.453 0.000 1.417 626 I HN 0.025 nan 8.210 nan 0.000 0.521 627 G N 6.200 115.117 108.800 0.194 0.000 2.563 627 G HA2 0.769 4.732 3.960 0.005 0.000 0.302 627 G HA3 0.769 4.732 3.960 0.005 0.000 0.302 627 G C -1.345 173.643 174.900 0.146 0.000 1.301 627 G CA -0.583 44.581 45.100 0.107 0.000 0.965 627 G HN 0.418 nan 8.290 nan 0.000 0.480 628 L N 0.541 121.833 121.223 0.115 0.000 2.386 628 L HA 0.613 4.956 4.340 0.005 0.000 0.271 628 L C -0.498 176.478 176.870 0.177 0.000 0.993 628 L CA -0.759 54.164 54.840 0.138 0.000 0.819 628 L CB 2.793 44.918 42.059 0.109 0.000 1.294 628 L HN 0.429 nan 8.230 nan 0.000 0.414 629 T N 2.656 117.309 114.554 0.166 0.000 3.009 629 T HA 0.401 4.754 4.350 0.005 0.000 0.346 629 T C -2.622 172.120 174.700 0.070 0.000 1.092 629 T CA -1.123 61.092 62.100 0.191 0.000 1.080 629 T CB 1.645 70.657 68.868 0.239 0.000 1.037 629 T HN 0.209 nan 8.240 nan 0.000 0.487 630 P HA 0.470 nan 4.420 nan 0.000 0.281 630 P C -0.674 176.504 177.300 -0.203 0.000 1.281 630 P CA -1.020 61.888 63.100 -0.320 0.000 0.811 630 P CB 0.750 31.847 31.700 -1.004 0.000 1.154 631 M N 2.087 121.525 119.600 -0.271 0.000 2.101 631 M HA 0.373 4.856 4.480 0.005 0.000 0.340 631 M C -0.261 175.900 176.300 -0.231 0.000 1.057 631 M CA -0.999 54.231 55.300 -0.116 0.000 0.984 631 M CB 0.070 32.623 32.600 -0.078 0.000 1.560 631 M HN 0.210 nan 8.290 nan 0.000 0.435 632 I N 3.059 123.414 120.570 -0.359 0.000 2.754 632 I HA 0.641 4.814 4.170 0.005 0.000 0.285 632 I C 0.869 176.712 176.117 -0.456 0.000 1.166 632 I CA 0.241 61.194 61.300 -0.579 0.000 1.417 632 I CB -0.069 37.143 38.000 -1.313 0.000 1.382 632 I HN 0.942 nan 8.210 nan 0.000 0.588 633 G N 4.509 113.076 108.800 -0.388 0.000 2.574 633 G HA2 -0.245 3.718 3.960 0.005 0.000 0.286 633 G HA3 -0.245 3.718 3.960 0.005 0.000 0.286 633 G C 0.127 174.991 174.900 -0.060 0.000 1.212 633 G CA 0.429 45.424 45.100 -0.176 0.000 0.979 633 G HN 1.839 nan 8.290 nan 0.000 0.557 634 V N -0.315 119.564 119.914 -0.058 0.000 2.599 634 V HA 0.545 4.668 4.120 0.005 0.000 0.300 634 V C 0.536 176.589 176.094 -0.069 0.000 1.034 634 V CA 0.128 62.401 62.300 -0.045 0.000 1.115 634 V CB 0.737 32.545 31.823 -0.026 0.000 0.934 634 V HN 0.759 nan 8.190 nan 0.000 0.485 635 N N 3.341 121.988 118.700 -0.089 0.000 2.478 635 N HA 0.351 5.094 4.740 0.005 0.000 0.275 635 N C 0.784 176.210 175.510 -0.140 0.000 1.221 635 N CA -0.422 52.550 53.050 -0.131 0.000 0.979 635 N CB 0.673 39.043 38.487 -0.196 0.000 1.202 635 N HN 0.721 nan 8.380 nan 0.000 0.564 636 D N -0.250 120.058 120.400 -0.153 0.000 2.221 636 D HA -0.158 4.485 4.640 0.005 0.000 0.204 636 D C 0.362 176.556 176.300 -0.178 0.000 0.982 636 D CA 1.169 55.101 54.000 -0.114 0.000 0.857 636 D CB -0.091 40.673 40.800 -0.060 0.000 0.934 636 D HN 0.634 nan 8.370 nan 0.000 0.475 637 D N 0.054 120.205 120.400 -0.416 0.000 2.328 637 D HA -0.071 4.572 4.640 0.005 0.000 0.226 637 D C 0.620 176.757 176.300 -0.272 0.000 1.066 637 D CA 0.093 53.736 54.000 -0.595 0.000 0.861 637 D CB 0.228 40.241 40.800 -1.312 0.000 0.912 637 D HN -0.161 nan 8.370 nan 0.000 0.521 638 K N -0.778 119.518 120.400 -0.173 0.000 3.553 638 K HA -0.154 4.169 4.320 0.005 0.000 0.303 638 K C 0.325 176.872 176.600 -0.087 0.000 1.327 638 K CA 1.056 57.286 56.287 -0.095 0.000 0.983 638 K CB -2.763 29.707 32.500 -0.051 0.000 1.275 638 K HN 0.566 nan 8.250 nan 0.000 0.453 639 S N -0.102 115.521 115.700 -0.127 0.000 2.624 639 S HA 0.577 5.050 4.470 0.005 0.000 0.263 639 S C 0.490 175.056 174.600 -0.058 0.000 1.287 639 S CA -0.550 57.597 58.200 -0.089 0.000 0.990 639 S CB 2.232 65.363 63.200 -0.115 0.000 0.950 639 S HN 0.041 nan 8.310 nan 0.000 0.561 640 V N 1.657 121.560 119.914 -0.019 0.000 2.531 640 V HA 0.419 4.542 4.120 0.005 0.000 0.301 640 V C -0.991 175.148 176.094 0.075 0.000 1.034 640 V CA -0.690 61.622 62.300 0.020 0.000 0.865 640 V CB 1.145 32.976 31.823 0.014 0.000 0.995 640 V HN 0.868 nan 8.190 nan 0.000 0.424 641 F N 5.392 125.329 119.950 -0.022 0.000 2.368 641 F HA 0.478 5.008 4.527 0.004 0.000 0.362 641 F C 1.102 177.004 175.800 0.170 0.000 1.137 641 F CA -0.307 57.720 58.000 0.045 0.000 1.161 641 F CB 0.628 39.645 39.000 0.029 0.000 1.265 641 F HN 0.707 nan 8.300 nan 0.000 0.530 642 T N 2.413 116.895 114.554 -0.119 0.000 2.754 642 T HA 0.114 4.467 4.350 0.005 0.000 0.286 642 T C 1.128 175.793 174.700 -0.059 0.000 0.997 642 T CA -0.697 61.416 62.100 0.023 0.000 0.982 642 T CB 1.113 69.937 68.868 -0.074 0.000 1.027 642 T HN 0.630 nan 8.240 nan 0.000 0.529 643 L N 0.318 121.439 121.223 -0.170 0.000 2.141 643 L HA 0.070 4.413 4.340 0.005 0.000 0.209 643 L C 2.687 179.344 176.870 -0.356 0.000 1.094 643 L CA 1.898 56.379 54.840 -0.599 0.000 0.763 643 L CB -1.040 40.691 42.059 -0.545 0.000 0.908 643 L HN 0.972 nan 8.230 nan 0.000 0.437 644 E N -0.931 119.123 120.200 -0.245 0.000 2.072 644 E HA -0.232 4.121 4.350 0.005 0.000 0.191 644 E C 1.588 178.038 176.600 -0.250 0.000 0.985 644 E CA 1.335 57.615 56.400 -0.199 0.000 0.801 644 E CB -0.011 29.602 29.700 -0.146 0.000 0.750 644 E HN 0.524 nan 8.360 nan 0.000 0.452 645 D N 0.298 120.470 120.400 -0.380 0.000 2.117 645 D HA -0.154 4.489 4.640 0.005 0.000 0.197 645 D C 1.853 177.860 176.300 -0.488 0.000 0.987 645 D CA 1.271 54.931 54.000 -0.567 0.000 0.829 645 D CB -0.206 39.913 40.800 -1.135 0.000 0.961 645 D HN 0.302 nan 8.370 nan 0.000 0.460 646 A N 0.863 123.447 122.820 -0.392 0.000 1.883 646 A HA -0.252 4.071 4.320 0.005 0.000 0.217 646 A C 2.189 179.664 177.584 -0.182 0.000 1.186 646 A CA 1.921 53.940 52.037 -0.029 0.000 0.624 646 A CB -0.646 18.435 19.000 0.135 0.000 0.822 646 A HN 0.129 nan 8.150 nan 0.000 0.444 647 Q N -0.398 119.293 119.800 -0.182 0.000 2.084 647 Q HA -0.204 4.139 4.340 0.005 0.000 0.202 647 Q C 2.185 178.128 176.000 -0.094 0.000 0.978 647 Q CA 2.254 57.975 55.803 -0.136 0.000 0.844 647 Q CB -0.415 28.254 28.738 -0.116 0.000 0.898 647 Q HN 0.766 nan 8.270 nan 0.000 0.426 648 Q N -0.843 118.901 119.800 -0.094 0.000 2.084 648 Q HA -0.171 4.172 4.340 0.005 0.000 0.202 648 Q C 1.896 177.904 176.000 0.014 0.000 0.978 648 Q CA 1.447 57.226 55.803 -0.040 0.000 0.844 648 Q CB -0.165 28.534 28.738 -0.066 0.000 0.898 648 Q HN 0.445 nan 8.270 nan 0.000 0.426 649 L N -0.052 121.164 121.223 -0.013 0.000 2.056 649 L HA -0.126 4.217 4.340 0.005 0.000 0.207 649 L C 2.173 179.065 176.870 0.037 0.000 1.078 649 L CA 1.278 56.140 54.840 0.037 0.000 0.749 649 L CB -0.525 41.594 42.059 0.099 0.000 0.901 649 L HN 0.067 nan 8.230 nan 0.000 0.433 650 V N -0.130 119.722 119.914 -0.103 0.000 2.295 650 V HA -0.295 3.828 4.120 0.005 0.000 0.246 650 V C 2.245 178.386 176.094 0.078 0.000 1.049 650 V CA 2.017 64.266 62.300 -0.084 0.000 1.024 650 V CB -0.730 30.991 31.823 -0.170 0.000 0.648 650 V HN 0.464 nan 8.190 nan 0.000 0.447 651 D N -1.437 119.000 120.400 0.061 0.000 2.144 651 D HA -0.218 4.425 4.640 0.005 0.000 0.199 651 D C 1.745 178.121 176.300 0.127 0.000 0.984 651 D CA 1.418 55.461 54.000 0.072 0.000 0.834 651 D CB -0.232 40.592 40.800 0.041 0.000 0.955 651 D HN 0.685 nan 8.370 nan 0.000 0.465 652 W N 1.921 123.218 121.300 -0.004 0.000 2.381 652 W HA -0.089 4.575 4.660 0.006 0.000 0.301 652 W C 2.375 178.924 176.519 0.050 0.000 1.205 652 W CA 2.085 59.442 57.345 0.020 0.000 1.285 652 W CB -0.131 29.286 29.460 -0.071 0.000 1.133 652 W HN -0.056 nan 8.180 nan 0.000 0.521 653 A N 0.382 123.380 122.820 0.296 0.000 1.933 653 A HA -0.171 4.152 4.320 0.005 0.000 0.218 653 A C 1.967 179.695 177.584 0.239 0.000 1.175 653 A CA 1.900 54.037 52.037 0.167 0.000 0.628 653 A CB -0.936 18.087 19.000 0.039 0.000 0.814 653 A HN 0.408 nan 8.150 nan 0.000 0.444 654 I N -0.795 119.955 120.570 0.299 0.000 2.202 654 I HA -0.286 3.887 4.170 0.005 0.000 0.242 654 I C 2.802 178.947 176.117 0.047 0.000 1.091 654 I CA 1.743 63.198 61.300 0.259 0.000 1.368 654 I CB -0.381 37.651 38.000 0.054 0.000 1.058 654 I HN 0.521 nan 8.210 nan 0.000 0.410 655 Q N 0.540 120.275 119.800 -0.108 0.000 2.135 655 Q HA -0.255 4.088 4.340 0.005 0.000 0.204 655 Q C 1.675 177.378 176.000 -0.495 0.000 0.981 655 Q CA 1.848 57.486 55.803 -0.275 0.000 0.856 655 Q CB -0.005 28.552 28.738 -0.302 0.000 0.902 655 Q HN 0.587 nan 8.270 nan 0.000 0.425 656 H N -0.141 118.515 119.070 -0.689 0.000 2.539 656 H HA 0.225 4.784 4.556 0.005 0.000 0.269 656 H C -0.270 174.727 175.328 -0.551 0.000 0.980 656 H CA 0.295 55.789 56.048 -0.924 0.000 1.152 656 H CB 0.439 29.070 29.762 -1.886 0.000 1.407 656 H HN 0.150 nan 8.280 nan 0.000 0.564 657 K N 0.692 121.000 120.400 -0.152 0.000 3.148 657 K HA -0.182 4.141 4.320 0.005 0.000 0.267 657 K C -0.110 176.536 176.600 0.076 0.000 0.996 657 K CA 0.567 56.806 56.287 -0.081 0.000 0.737 657 K CB -1.968 30.497 32.500 -0.057 0.000 1.308 657 K HN 0.556 nan 8.250 nan 0.000 0.470 658 I N -3.560 117.097 120.570 0.145 0.000 3.138 658 I HA 0.186 4.359 4.170 0.005 0.000 0.288 658 I C 1.715 178.065 176.117 0.388 0.000 1.148 658 I CA 0.185 61.654 61.300 0.283 0.000 1.315 658 I CB 0.746 38.888 38.000 0.237 0.000 1.426 658 I HN 0.054 nan 8.210 nan 0.000 0.615 659 G N 2.139 111.089 108.800 0.250 0.000 2.403 659 G HA2 0.094 4.057 3.960 0.005 0.000 0.216 659 G HA3 0.094 4.057 3.960 0.005 0.000 0.216 659 G C 0.483 175.349 174.900 -0.057 0.000 1.154 659 G CA 0.820 45.974 45.100 0.091 0.000 0.784 659 G HN 1.011 nan 8.290 nan 0.000 0.538 660 S N -2.009 113.602 115.700 -0.147 0.000 2.636 660 S HA 0.702 5.175 4.470 0.005 0.000 0.266 660 S C -1.444 172.934 174.600 -0.369 0.000 1.147 660 S CA -0.985 56.941 58.200 -0.456 0.000 0.815 660 S CB 1.585 64.017 63.200 -1.280 0.000 1.119 660 S HN 0.146 nan 8.310 nan 0.000 0.470 661 L N 0.289 121.368 121.223 -0.240 0.000 2.424 661 L HA 0.976 5.319 4.340 0.005 0.000 0.258 661 L C -0.317 176.759 176.870 0.344 0.000 0.995 661 L CA -0.731 54.138 54.840 0.048 0.000 0.821 661 L CB 2.109 44.181 42.059 0.021 0.000 1.383 661 L HN 1.239 nan 8.230 nan 0.000 0.410 662 A N 1.340 124.398 122.820 0.398 0.000 2.564 662 A HA 0.921 5.244 4.320 0.005 0.000 0.291 662 A C -1.928 175.835 177.584 0.298 0.000 1.102 662 A CA -0.418 51.773 52.037 0.256 0.000 0.660 662 A CB 1.957 21.060 19.000 0.171 0.000 1.283 662 A HN 0.661 nan 8.150 nan 0.000 0.430 663 F N -2.825 117.235 119.950 0.184 0.000 2.713 663 F HA 0.726 5.257 4.527 0.005 0.000 0.311 663 F C -1.555 174.327 175.800 0.136 0.000 1.141 663 F CA -1.806 56.218 58.000 0.041 0.000 0.939 663 F CB 1.060 39.868 39.000 -0.319 0.000 1.325 663 F HN 0.800 nan 8.300 nan 0.000 0.453 664 W N 3.844 125.307 121.300 0.273 0.000 2.294 664 W HA 0.649 5.312 4.660 0.004 0.000 0.314 664 W C -1.230 175.332 176.519 0.070 0.000 1.044 664 W CA -0.274 57.142 57.345 0.119 0.000 1.284 664 W CB 1.562 30.979 29.460 -0.072 0.000 1.231 664 W HN 0.980 nan 8.180 nan 0.000 0.419 665 S N 2.362 117.886 115.700 -0.294 0.000 2.656 665 S HA 0.375 4.848 4.470 0.005 0.000 0.273 665 S C 0.104 174.663 174.600 -0.069 0.000 1.168 665 S CA -0.763 57.173 58.200 -0.441 0.000 0.817 665 S CB 2.000 64.334 63.200 -1.444 0.000 1.146 665 S HN 0.138 nan 8.310 nan 0.000 0.475 666 V N 1.283 121.106 119.914 -0.151 0.000 2.287 666 V HA -0.146 3.977 4.120 0.005 0.000 0.248 666 V C 1.791 177.890 176.094 0.009 0.000 1.053 666 V CA 2.290 64.581 62.300 -0.015 0.000 1.027 666 V CB -0.760 30.857 31.823 -0.344 0.000 0.646 666 V HN 0.900 nan 8.190 nan 0.000 0.447 667 D N -0.489 119.833 120.400 -0.130 0.000 2.378 667 D HA -0.053 4.590 4.640 0.005 0.000 0.227 667 D C 2.053 178.362 176.300 0.015 0.000 1.012 667 D CA 0.564 54.583 54.000 0.033 0.000 0.905 667 D CB -0.043 40.761 40.800 0.007 0.000 0.895 667 D HN 0.445 nan 8.370 nan 0.000 0.532 668 R N 0.311 120.725 120.500 -0.144 0.000 2.334 668 R HA 0.008 4.351 4.340 0.005 0.000 0.216 668 R C 0.412 176.551 176.300 -0.269 0.000 0.905 668 R CA -0.109 55.892 56.100 -0.164 0.000 1.064 668 R CB 0.432 30.587 30.300 -0.241 0.000 1.046 668 R HN -0.116 nan 8.270 nan 0.000 0.508 669 D N 1.405 121.548 120.400 -0.429 0.000 2.934 669 D HA 0.007 4.650 4.640 0.005 0.000 0.237 669 D C -0.685 175.036 176.300 -0.965 0.000 1.158 669 D CA 0.400 54.069 54.000 -0.551 0.000 0.971 669 D CB -0.285 40.374 40.800 -0.235 0.000 1.123 669 D HN 0.197 nan 8.370 nan 0.000 0.467 670 H N 0.218 119.111 119.070 -0.294 0.000 2.930 670 H HA 0.341 4.900 4.556 0.005 0.000 0.371 670 H C -2.468 172.788 175.328 -0.121 0.000 1.169 670 H CA -1.592 54.294 56.048 -0.270 0.000 1.157 670 H CB 2.048 31.661 29.762 -0.248 0.000 1.789 670 H HN 0.084 nan 8.280 nan 0.000 0.547 671 P HA 0.322 nan 4.420 nan 0.000 0.274 671 P C -0.005 177.236 177.300 -0.099 0.000 1.237 671 P CA -0.052 63.038 63.100 -0.018 0.000 0.793 671 P CB 1.488 33.174 31.700 -0.023 0.000 0.977 672 G N 0.658 109.347 108.800 -0.186 0.000 2.600 672 G HA2 0.473 4.436 3.960 0.005 0.000 0.293 672 G HA3 0.473 4.436 3.960 0.005 0.000 0.293 672 G C -3.301 171.395 174.900 -0.341 0.000 1.408 672 G CA -1.309 43.463 45.100 -0.547 0.000 0.782 672 G HN 0.180 nan 8.290 nan 0.000 0.482 673 P HA 0.151 nan 4.420 nan 0.000 0.258 673 P C 0.370 177.649 177.300 -0.036 0.000 1.172 673 P CA 0.425 63.448 63.100 -0.128 0.000 0.762 673 P CB 0.230 31.878 31.700 -0.086 0.000 0.764 674 T N 3.490 118.032 114.554 -0.020 0.000 2.866 674 T HA 0.219 4.572 4.350 0.005 0.000 0.293 674 T C 1.555 176.270 174.700 0.025 0.000 1.005 674 T CA 1.434 63.539 62.100 0.007 0.000 1.162 674 T CB -0.335 68.534 68.868 0.001 0.000 0.968 674 T HN 0.833 nan 8.240 nan 0.000 0.530 675 G N 3.113 111.934 108.800 0.035 0.000 2.184 675 G HA2 -0.236 3.727 3.960 0.005 0.000 0.264 675 G HA3 -0.236 3.727 3.960 0.005 0.000 0.264 675 G C -0.091 174.835 174.900 0.044 0.000 0.975 675 G CA 0.023 45.141 45.100 0.029 0.000 0.642 675 G HN 0.730 nan 8.290 nan 0.000 0.536 676 E N 0.033 120.289 120.200 0.092 0.000 2.227 676 E HA 0.471 4.824 4.350 0.005 0.000 0.282 676 E C 0.041 176.679 176.600 0.063 0.000 1.015 676 E CA -0.676 55.789 56.400 0.108 0.000 0.823 676 E CB 2.049 31.855 29.700 0.177 0.000 1.081 676 E HN 0.094 nan 8.360 nan 0.000 0.396 677 V N 3.053 122.964 119.914 -0.006 0.000 2.432 677 V HA 0.281 4.404 4.120 0.005 0.000 0.271 677 V C 0.120 176.141 176.094 -0.123 0.000 1.046 677 V CA 0.046 62.306 62.300 -0.067 0.000 0.945 677 V CB 1.053 32.857 31.823 -0.032 0.000 0.992 677 V HN 0.603 nan 8.190 nan 0.000 0.471 678 S N 5.925 121.472 115.700 -0.255 0.000 2.570 678 S HA 0.615 5.088 4.470 0.005 0.000 0.270 678 S C -2.470 172.013 174.600 -0.196 0.000 1.149 678 S CA -1.007 57.031 58.200 -0.270 0.000 0.837 678 S CB 2.607 65.481 63.200 -0.543 0.000 1.124 678 S HN 0.488 nan 8.310 nan 0.000 0.465 679 P HA 0.260 nan 4.420 nan 0.000 0.255 679 P C 0.641 177.902 177.300 -0.066 0.000 1.248 679 P CA 0.184 63.270 63.100 -0.023 0.000 0.807 679 P CB 0.028 31.762 31.700 0.057 0.000 1.150 680 L N -0.858 120.312 121.223 -0.089 0.000 2.766 680 L HA 0.252 4.595 4.340 0.005 0.000 0.242 680 L C 0.653 177.571 176.870 0.081 0.000 1.136 680 L CA -0.165 54.672 54.840 -0.005 0.000 0.933 680 L CB -0.336 41.737 42.059 0.023 0.000 1.241 680 L HN 0.191 nan 8.230 nan 0.000 0.522 681 H N -2.706 116.363 119.070 -0.001 0.000 2.967 681 H HA 0.344 4.903 4.556 0.004 0.000 0.318 681 H C -0.008 175.277 175.328 -0.072 0.000 1.375 681 H CA -1.261 54.779 56.048 -0.013 0.000 1.132 681 H CB 0.733 30.486 29.762 -0.015 0.000 1.848 681 H HN -0.034 nan 8.280 nan 0.000 0.524 682 R N 0.466 121.014 120.500 0.080 0.000 2.432 682 R HA 0.386 4.729 4.340 0.005 0.000 0.260 682 R C 0.526 176.864 176.300 0.063 0.000 0.935 682 R CA 0.025 56.090 56.100 -0.058 0.000 1.080 682 R CB 0.044 30.185 30.300 -0.264 0.000 1.155 682 R HN 1.084 nan 8.270 nan 0.000 0.531 683 G N 1.311 110.317 108.800 0.343 0.000 2.203 683 G HA2 -0.354 3.609 3.960 0.005 0.000 0.263 683 G HA3 -0.354 3.609 3.960 0.005 0.000 0.263 683 G C 0.102 175.042 174.900 0.068 0.000 1.012 683 G CA 0.956 46.172 45.100 0.194 0.000 0.749 683 G HN 0.708 nan 8.290 nan 0.000 0.512 684 T N -4.124 110.460 114.554 0.051 0.000 2.864 684 T HA 0.629 4.982 4.350 0.005 0.000 0.289 684 T C 0.726 175.446 174.700 0.034 0.000 1.082 684 T CA -0.241 61.887 62.100 0.047 0.000 1.009 684 T CB 1.555 70.478 68.868 0.091 0.000 1.234 684 T HN -0.095 nan 8.240 nan 0.000 0.526 685 N N 0.592 119.315 118.700 0.038 0.000 2.280 685 N HA 0.088 4.831 4.740 0.005 0.000 0.192 685 N C -0.555 174.976 175.510 0.034 0.000 1.109 685 N CA 0.015 53.077 53.050 0.021 0.000 0.855 685 N CB 0.080 38.573 38.487 0.010 0.000 0.974 685 N HN 0.628 nan 8.380 nan 0.000 0.482 686 D N 2.941 123.385 120.400 0.074 0.000 2.443 686 D HA 0.060 4.703 4.640 0.005 0.000 0.239 686 D C -1.943 174.388 176.300 0.052 0.000 1.136 686 D CA -0.698 53.348 54.000 0.077 0.000 0.879 686 D CB 0.968 41.861 40.800 0.155 0.000 1.195 686 D HN 0.139 nan 8.370 nan 0.000 0.443 687 P HA -0.038 nan 4.420 nan 0.000 0.271 687 P C -0.203 177.084 177.300 -0.023 0.000 1.233 687 P CA -0.313 62.800 63.100 0.022 0.000 0.789 687 P CB 0.725 32.456 31.700 0.052 0.000 0.951 688 D N 0.598 120.951 120.400 -0.077 0.000 2.583 688 D HA -0.135 4.508 4.640 0.005 0.000 0.232 688 D C 0.525 176.658 176.300 -0.278 0.000 1.128 688 D CA 0.939 54.735 54.000 -0.340 0.000 0.859 688 D CB -0.184 40.432 40.800 -0.305 0.000 1.169 688 D HN 0.556 nan 8.370 nan 0.000 0.481 689 W N -0.150 121.083 121.300 -0.112 0.000 3.207 689 W HA -0.340 4.323 4.660 0.006 0.000 0.291 689 W C 1.627 177.961 176.519 -0.308 0.000 1.105 689 W CA 0.170 57.390 57.345 -0.208 0.000 0.612 689 W CB -2.053 27.240 29.460 -0.277 0.000 2.140 689 W HN 0.585 nan 8.180 nan 0.000 1.420 690 A N -0.427 122.415 122.820 0.036 0.000 1.908 690 A HA -0.113 4.210 4.320 0.005 0.000 0.218 690 A C 1.511 179.163 177.584 0.113 0.000 1.181 690 A CA 1.954 54.026 52.037 0.059 0.000 0.627 690 A CB -0.817 18.211 19.000 0.048 0.000 0.818 690 A HN 0.319 nan 8.150 nan 0.000 0.445 691 F N 0.627 120.620 119.950 0.072 0.000 2.146 691 F HA -0.099 4.432 4.527 0.005 0.000 0.298 691 F C 2.834 178.897 175.800 0.438 0.000 1.096 691 F CA 1.419 59.522 58.000 0.172 0.000 1.275 691 F CB -0.625 38.271 39.000 -0.174 0.000 1.008 691 F HN 0.127 nan 8.300 nan 0.000 0.480 692 S N -1.013 115.089 115.700 0.670 0.000 2.359 692 S HA -0.252 4.221 4.470 0.005 0.000 0.224 692 S C 1.780 176.735 174.600 0.591 0.000 1.035 692 S CA 1.656 60.307 58.200 0.752 0.000 1.018 692 S CB -0.790 62.816 63.200 0.676 0.000 0.876 692 S HN 0.531 nan 8.310 nan 0.000 0.448 693 H N -0.281 119.032 119.070 0.406 0.000 2.421 693 H HA -0.018 4.541 4.556 0.005 0.000 0.298 693 H C 2.090 177.541 175.328 0.205 0.000 1.087 693 H CA 1.112 57.329 56.048 0.282 0.000 1.330 693 H CB -0.019 29.885 29.762 0.235 0.000 1.388 693 H HN 0.172 nan 8.280 nan 0.000 0.526 694 V N 0.396 120.498 119.914 0.314 0.000 2.323 694 V HA -0.217 3.906 4.120 0.005 0.000 0.244 694 V C 1.881 178.037 176.094 0.104 0.000 1.041 694 V CA 1.516 63.910 62.300 0.157 0.000 1.025 694 V CB -0.513 31.346 31.823 0.058 0.000 0.656 694 V HN 0.279 nan 8.190 nan 0.000 0.451 695 F N -0.054 119.851 119.950 -0.075 0.000 2.216 695 F HA -0.135 4.395 4.527 0.005 0.000 0.300 695 F C 2.292 177.832 175.800 -0.434 0.000 1.085 695 F CA 1.269 59.016 58.000 -0.422 0.000 1.326 695 F CB -0.748 37.589 39.000 -1.104 0.000 1.027 695 F HN -0.067 nan 8.300 nan 0.000 0.497 696 V N 0.063 119.965 119.914 -0.019 0.000 2.594 696 V HA -0.306 3.817 4.120 0.005 0.000 0.253 696 V C 2.163 178.380 176.094 0.206 0.000 1.069 696 V CA 1.649 64.070 62.300 0.202 0.000 1.082 696 V CB -0.629 31.407 31.823 0.355 0.000 0.680 696 V HN 0.315 nan 8.190 nan 0.000 0.469 697 K N -0.553 119.938 120.400 0.151 0.000 2.152 697 K HA -0.220 4.103 4.320 0.005 0.000 0.206 697 K C 2.024 178.697 176.600 0.120 0.000 1.048 697 K CA 1.794 58.150 56.287 0.115 0.000 0.933 697 K CB -0.363 32.176 32.500 0.064 0.000 0.721 697 K HN 0.517 nan 8.250 nan 0.000 0.447 698 F N 1.537 121.500 119.950 0.022 0.000 2.102 698 F HA -0.188 4.342 4.527 0.005 0.000 0.298 698 F C 2.247 178.179 175.800 0.220 0.000 1.105 698 F CA 1.489 59.540 58.000 0.086 0.000 1.239 698 F CB -0.196 38.843 39.000 0.064 0.000 0.991 698 F HN -0.106 nan 8.300 nan 0.000 0.474 699 M N 0.169 119.835 119.600 0.109 0.000 2.175 699 M HA -0.157 4.326 4.480 0.005 0.000 0.264 699 M C 2.013 178.406 176.300 0.156 0.000 1.063 699 M CA 1.742 57.083 55.300 0.068 0.000 1.119 699 M CB -0.287 32.364 32.600 0.085 0.000 1.377 699 M HN 0.207 nan 8.290 nan 0.000 0.415 700 E N 0.115 120.430 120.200 0.192 0.000 2.153 700 E HA -0.174 4.179 4.350 0.005 0.000 0.194 700 E C 1.903 178.496 176.600 -0.013 0.000 0.988 700 E CA 1.119 57.632 56.400 0.189 0.000 0.811 700 E CB -0.227 29.576 29.700 0.171 0.000 0.746 700 E HN 0.638 nan 8.360 nan 0.000 0.466 701 A N 0.564 123.265 122.820 -0.197 0.000 2.070 701 A HA -0.129 4.194 4.320 0.005 0.000 0.220 701 A C 1.257 178.410 177.584 -0.719 0.000 1.159 701 A CA 1.001 52.729 52.037 -0.515 0.000 0.656 701 A CB -0.383 18.151 19.000 -0.777 0.000 0.800 701 A HN 0.195 nan 8.150 nan 0.000 0.453 702 F N -1.211 118.653 119.950 -0.145 0.000 2.850 702 F HA 0.459 4.989 4.527 0.005 0.000 0.306 702 F C 1.555 177.369 175.800 0.023 0.000 1.162 702 F CA 0.516 58.458 58.000 -0.097 0.000 1.327 702 F CB 0.575 39.475 39.000 -0.167 0.000 0.953 702 F HN 0.299 nan 8.300 nan 0.000 0.507 703 G N -0.607 108.270 108.800 0.130 0.000 2.253 703 G HA2 -0.312 3.651 3.960 0.005 0.000 0.209 703 G HA3 -0.312 3.651 3.960 0.005 0.000 0.209 703 G C 0.010 175.021 174.900 0.185 0.000 0.997 703 G CA -0.616 44.569 45.100 0.141 0.000 0.640 703 G HN 0.281 nan 8.290 nan 0.000 0.496 704 Y N 3.134 123.501 120.300 0.113 0.000 2.511 704 Y HA 0.446 4.999 4.550 0.005 0.000 0.332 704 Y C 0.672 176.649 175.900 0.130 0.000 1.177 704 Y CA 1.000 59.189 58.100 0.148 0.000 1.422 704 Y CB 0.911 39.491 38.460 0.199 0.000 1.271 704 Y HN 0.517 nan 8.280 nan 0.000 0.550 705 T N 5.248 119.504 114.554 -0.496 0.000 3.071 705 T HA 0.568 4.921 4.350 0.005 0.000 0.311 705 T C -1.341 173.083 174.700 -0.461 0.000 1.042 705 T CA -0.698 61.181 62.100 -0.368 0.000 1.028 705 T CB 1.050 69.835 68.868 -0.139 0.000 1.068 705 T HN 0.569 nan 8.240 nan 0.000 0.451 706 F N 0.000 119.648 119.950 -0.503 0.000 2.286 706 F HA 0.000 4.530 4.527 0.005 0.000 0.279 706 F CA 0.000 57.806 58.000 -0.323 0.000 1.383 706 F CB 0.000 38.833 39.000 -0.279 0.000 1.145 706 F HN 0.000 nan 8.300 nan 0.000 0.574