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 3a4w_1_B DATA FIRST_RESID 407 DATA SEQUENCE GPNANPIPEH FFAPYIDMSL SVHKPLVEYA KLTGTKYFTL AFILYSSVYN DATA SEQUENCE GPAWAGSIPL EKFVDEVREL REIGGEVIIA FGGAVGPYLC QQASTPEQLA DATA SEQUENCE EWYIKVIDTY NATYLDFDIA AGIDADKLAD ALLIVQRERP WVKFSFTLPS DATA SEQUENCE DPGIGLAGGY GIIETMAKKG VRVDRVNPMT MDYYWTPSNA ENAIKVAENV DATA SEQUENCE FRQLKQIYPE KSDEEIWKMI GLTPMIGVND DKSVFTLEDA QQLVDWAIQH DATA SEQUENCE KIGSLAFWSV DRDHPGPTGE VSPLHRGTND PDWAFSHVFV KFMEAFGYTF DATA SEQUENCE S 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 0.000 174.908 174.900 0.013 0.000 0.946 407 G CA 0.000 45.107 45.100 0.012 0.000 0.502 408 P HA 0.291 nan 4.420 nan 0.000 0.271 408 P C 0.755 178.069 177.300 0.023 0.000 1.216 408 P CA -0.519 62.593 63.100 0.020 0.000 0.771 408 P CB 1.286 33.004 31.700 0.029 0.000 0.864 409 N N 0.427 119.136 118.700 0.015 0.000 2.216 409 N HA 0.142 4.885 4.740 0.005 0.000 0.183 409 N C 0.281 175.816 175.510 0.040 0.000 1.017 409 N CA 0.909 53.972 53.050 0.021 0.000 0.861 409 N CB 0.080 38.568 38.487 0.001 0.000 0.986 409 N HN 0.583 nan 8.380 nan 0.000 0.428 410 A N -0.549 122.292 122.820 0.035 0.000 2.594 410 A HA 0.577 4.900 4.320 0.005 0.000 0.295 410 A C -1.498 176.115 177.584 0.048 0.000 1.071 410 A CA -0.858 51.212 52.037 0.055 0.000 0.685 410 A CB 1.191 20.229 19.000 0.064 0.000 1.285 410 A HN -0.027 nan 8.150 nan 0.000 0.405 411 N N 1.058 119.797 118.700 0.066 0.000 2.432 411 N HA 0.681 5.424 4.740 0.005 0.000 0.292 411 N C -2.836 172.715 175.510 0.068 0.000 1.193 411 N CA -1.259 51.835 53.050 0.073 0.000 0.878 411 N CB 1.556 40.104 38.487 0.102 0.000 1.252 411 N HN 0.524 nan 8.380 nan 0.000 0.520 412 P HA 0.291 nan 4.420 nan 0.000 0.275 412 P C -0.452 176.837 177.300 -0.018 0.000 1.227 412 P CA 0.030 63.147 63.100 0.027 0.000 0.781 412 P CB 0.904 32.626 31.700 0.038 0.000 0.906 413 I N 4.529 125.016 120.570 -0.138 0.000 2.392 413 I HA 0.266 4.439 4.170 0.005 0.000 0.295 413 I C -1.787 174.165 176.117 -0.276 0.000 0.985 413 I CA -2.505 58.536 61.300 -0.432 0.000 1.221 413 I CB 1.057 38.751 38.000 -0.511 0.000 1.366 413 I HN 0.216 nan 8.210 nan 0.000 0.467 414 P HA 0.010 nan 4.420 nan 0.000 0.269 414 P C 0.429 177.763 177.300 0.056 0.000 1.215 414 P CA -0.136 62.938 63.100 -0.043 0.000 0.780 414 P CB 0.746 32.462 31.700 0.027 0.000 0.898 415 E N 0.860 121.074 120.200 0.024 0.000 2.118 415 E HA -0.187 4.165 4.350 0.005 0.000 0.195 415 E C 0.099 176.539 176.600 -0.266 0.000 0.992 415 E CA 1.566 57.910 56.400 -0.093 0.000 0.804 415 E CB -0.142 29.465 29.700 -0.155 0.000 0.741 415 E HN 0.444 nan 8.360 nan 0.000 0.458 416 H N -0.360 118.678 119.070 -0.055 0.000 2.685 416 H HA 0.253 4.812 4.556 0.005 0.000 0.307 416 H C -0.829 174.544 175.328 0.075 0.000 1.017 416 H CA -0.543 55.418 56.048 -0.146 0.000 1.237 416 H CB 0.151 29.468 29.762 -0.741 0.000 1.409 416 H HN 0.055 nan 8.280 nan 0.000 0.488 417 F N 1.554 121.669 119.950 0.276 0.000 2.593 417 F HA 0.594 5.124 4.527 0.005 0.000 0.320 417 F C -1.576 174.448 175.800 0.374 0.000 1.060 417 F CA -1.694 56.397 58.000 0.151 0.000 0.940 417 F CB 1.433 40.333 39.000 -0.168 0.000 1.268 417 F HN 0.162 nan 8.300 nan 0.000 0.475 418 F N 2.598 122.756 119.950 0.346 0.000 2.460 418 F HA 0.796 5.326 4.527 0.004 0.000 0.341 418 F C -1.154 174.713 175.800 0.112 0.000 1.130 418 F CA -1.787 56.344 58.000 0.219 0.000 0.962 418 F CB 1.350 40.489 39.000 0.233 0.000 1.171 418 F HN 0.872 nan 8.300 nan 0.000 0.436 419 A N 8.609 131.224 122.820 -0.342 0.000 2.943 419 A HA 0.538 4.861 4.320 0.005 0.000 0.327 419 A C -2.975 174.194 177.584 -0.690 0.000 1.141 419 A CA -1.403 50.302 52.037 -0.553 0.000 0.773 419 A CB -0.095 18.743 19.000 -0.270 0.000 1.143 419 A HN 0.462 nan 8.150 nan 0.000 0.463 420 P HA 0.145 nan 4.420 nan 0.000 0.272 420 P C -0.818 176.176 177.300 -0.510 0.000 1.230 420 P CA 0.130 62.749 63.100 -0.801 0.000 0.788 420 P CB 0.550 31.505 31.700 -1.243 0.000 0.949 421 Y N 0.610 120.692 120.300 -0.364 0.000 2.359 421 Y HA 0.249 4.802 4.550 0.005 0.000 0.330 421 Y C 1.011 176.558 175.900 -0.587 0.000 1.143 421 Y CA 0.488 58.364 58.100 -0.372 0.000 1.318 421 Y CB 0.188 38.530 38.460 -0.197 0.000 1.234 421 Y HN 0.107 nan 8.280 nan 0.000 0.522 422 I N 3.252 123.540 120.570 -0.470 0.000 2.418 422 I HA 0.138 4.311 4.170 0.005 0.000 0.287 422 I C -0.691 175.116 176.117 -0.515 0.000 1.008 422 I CA -0.937 60.012 61.300 -0.584 0.000 1.104 422 I CB 1.523 39.114 38.000 -0.682 0.000 1.264 422 I HN 0.500 nan 8.210 nan 0.000 0.438 423 D N 7.463 127.583 120.400 -0.466 0.000 2.359 423 D HA 0.118 4.761 4.640 0.005 0.000 0.250 423 D C 0.948 177.065 176.300 -0.306 0.000 1.264 423 D CA -0.164 53.674 54.000 -0.270 0.000 0.911 423 D CB 0.932 41.695 40.800 -0.062 0.000 1.056 423 D HN 0.352 nan 8.370 nan 0.000 0.499 424 M N 2.121 121.428 119.600 -0.487 0.000 2.460 424 M HA -0.120 4.363 4.480 0.005 0.000 0.263 424 M C 1.893 177.855 176.300 -0.564 0.000 1.071 424 M CA 0.617 55.343 55.300 -0.957 0.000 1.096 424 M CB -1.019 30.626 32.600 -1.591 0.000 1.408 424 M HN 0.420 nan 8.290 nan 0.000 0.463 425 S N -0.289 115.314 115.700 -0.163 0.000 2.527 425 S HA 0.121 4.594 4.470 0.005 0.000 0.222 425 S C 0.867 175.497 174.600 0.050 0.000 0.985 425 S CA -0.250 57.971 58.200 0.035 0.000 0.921 425 S CB -0.545 62.736 63.200 0.135 0.000 0.772 425 S HN 0.396 nan 8.310 nan 0.000 0.529 426 L N 2.258 123.496 121.223 0.025 0.000 2.453 426 L HA 0.174 4.517 4.340 0.005 0.000 0.272 426 L C 1.866 178.796 176.870 0.100 0.000 1.182 426 L CA -0.187 54.695 54.840 0.069 0.000 0.858 426 L CB 0.547 42.645 42.059 0.065 0.000 1.120 426 L HN 0.230 nan 8.230 nan 0.000 0.474 427 S N 2.127 117.880 115.700 0.088 0.000 2.400 427 S HA -0.152 4.320 4.470 0.005 0.000 0.232 427 S C 1.651 176.307 174.600 0.093 0.000 1.025 427 S CA 1.410 59.662 58.200 0.086 0.000 0.993 427 S CB -0.013 63.224 63.200 0.062 0.000 0.808 427 S HN 0.555 nan 8.310 nan 0.000 0.478 428 V N 1.613 121.580 119.914 0.089 0.000 3.078 428 V HA -0.045 4.078 4.120 0.005 0.000 0.265 428 V C 0.847 177.004 176.094 0.106 0.000 1.122 428 V CA 1.094 63.442 62.300 0.079 0.000 1.141 428 V CB -1.301 30.563 31.823 0.069 0.000 0.735 428 V HN 0.703 nan 8.190 nan 0.000 0.498 429 H N 2.210 121.312 119.070 0.054 0.000 3.216 429 H HA 0.063 4.622 4.556 0.005 0.000 0.283 429 H C 0.536 175.865 175.328 0.001 0.000 0.921 429 H CA 0.790 56.879 56.048 0.068 0.000 1.419 429 H CB -0.021 29.748 29.762 0.011 0.000 1.460 429 H HN 0.455 nan 8.280 nan 0.000 0.553 430 K N 6.250 126.282 120.400 -0.614 0.000 2.098 430 K HA 0.266 4.589 4.320 0.005 0.000 0.257 430 K C -2.363 173.684 176.600 -0.922 0.000 0.999 430 K CA -1.835 53.975 56.287 -0.795 0.000 0.924 430 K CB 0.514 32.357 32.500 -1.094 0.000 1.028 430 K HN 0.507 nan 8.250 nan 0.000 0.466 431 P HA -0.058 nan 4.420 nan 0.000 0.265 431 P C 0.426 177.535 177.300 -0.317 0.000 1.187 431 P CA 0.287 63.209 63.100 -0.295 0.000 0.766 431 P CB 0.415 32.011 31.700 -0.173 0.000 0.820 432 L N 2.932 124.075 121.223 -0.132 0.000 2.079 432 L HA -0.201 4.142 4.340 0.005 0.000 0.210 432 L C 2.294 179.139 176.870 -0.041 0.000 1.081 432 L CA 1.566 56.348 54.840 -0.097 0.000 0.752 432 L CB -1.005 41.028 42.059 -0.044 0.000 0.896 432 L HN 0.304 nan 8.230 nan 0.000 0.433 433 V N -2.637 117.256 119.914 -0.036 0.000 2.490 433 V HA -0.261 3.862 4.120 0.005 0.000 0.250 433 V C 2.212 178.287 176.094 -0.032 0.000 1.061 433 V CA 2.001 64.299 62.300 -0.003 0.000 1.064 433 V CB -0.713 31.111 31.823 0.003 0.000 0.670 433 V HN 0.542 nan 8.190 nan 0.000 0.461 434 E N -0.349 119.763 120.200 -0.147 0.000 2.072 434 E HA -0.184 4.169 4.350 0.005 0.000 0.190 434 E C 2.100 178.553 176.600 -0.244 0.000 0.982 434 E CA 1.390 57.664 56.400 -0.210 0.000 0.803 434 E CB -0.370 29.141 29.700 -0.315 0.000 0.755 434 E HN 0.764 nan 8.360 nan 0.000 0.453 435 Y N 0.309 120.456 120.300 -0.254 0.000 2.207 435 Y HA -0.224 4.329 4.550 0.005 0.000 0.287 435 Y C 2.429 178.276 175.900 -0.088 0.000 1.156 435 Y CA 0.730 58.627 58.100 -0.339 0.000 1.182 435 Y CB -0.202 37.896 38.460 -0.604 0.000 0.979 435 Y HN 0.198 nan 8.280 nan 0.000 0.521 436 A N 0.564 123.525 122.820 0.235 0.000 1.883 436 A HA -0.241 4.082 4.320 0.005 0.000 0.217 436 A C 2.110 179.808 177.584 0.191 0.000 1.186 436 A CA 1.961 54.098 52.037 0.166 0.000 0.624 436 A CB -0.514 18.481 19.000 -0.008 0.000 0.822 436 A HN 0.413 nan 8.150 nan 0.000 0.444 437 K N -0.526 119.991 120.400 0.196 0.000 2.097 437 K HA -0.036 4.287 4.320 0.005 0.000 0.206 437 K C 1.831 178.479 176.600 0.080 0.000 1.049 437 K CA 1.390 57.805 56.287 0.213 0.000 0.933 437 K CB -0.339 32.209 32.500 0.080 0.000 0.717 437 K HN 0.480 nan 8.250 nan 0.000 0.442 438 L N 0.402 121.545 121.223 -0.133 0.000 2.095 438 L HA -0.106 4.237 4.340 0.005 0.000 0.204 438 L C 2.688 179.333 176.870 -0.375 0.000 1.080 438 L CA 1.411 55.982 54.840 -0.447 0.000 0.759 438 L CB -0.692 40.739 42.059 -1.047 0.000 0.914 438 L HN 0.317 nan 8.230 nan 0.000 0.439 439 T N -3.791 110.619 114.554 -0.240 0.000 3.014 439 T HA 0.128 4.481 4.350 0.005 0.000 0.263 439 T C 1.603 176.546 174.700 0.405 0.000 1.078 439 T CA 0.714 62.874 62.100 0.100 0.000 1.135 439 T CB 0.272 69.237 68.868 0.162 0.000 0.895 439 T HN 0.468 nan 8.240 nan 0.000 0.480 440 G N 0.515 109.517 108.800 0.338 0.000 2.199 440 G HA2 -0.226 3.737 3.960 0.005 0.000 0.254 440 G HA3 -0.226 3.737 3.960 0.005 0.000 0.254 440 G C 0.238 175.315 174.900 0.296 0.000 0.982 440 G CA 0.384 45.748 45.100 0.441 0.000 0.632 440 G HN 0.950 nan 8.290 nan 0.000 0.529 441 T N 0.252 114.819 114.554 0.021 0.000 2.824 441 T HA 0.578 4.931 4.350 0.005 0.000 0.280 441 T C 1.098 175.325 174.700 -0.788 0.000 0.995 441 T CA 0.167 62.064 62.100 -0.339 0.000 1.009 441 T CB 0.913 69.533 68.868 -0.412 0.000 0.955 441 T HN 0.453 nan 8.240 nan 0.000 0.452 442 K N 3.459 123.233 120.400 -1.044 0.000 2.437 442 K HA 0.194 4.517 4.320 0.005 0.000 0.205 442 K C -0.938 174.842 176.600 -1.367 0.000 1.026 442 K CA -0.390 55.218 56.287 -1.131 0.000 1.153 442 K CB 0.031 31.929 32.500 -1.004 0.000 0.863 442 K HN 0.538 nan 8.250 nan 0.000 0.502 443 Y N 0.386 120.137 120.300 -0.914 0.000 2.409 443 Y HA 0.510 5.063 4.550 0.005 0.000 0.343 443 Y C -0.531 174.638 175.900 -1.218 0.000 0.973 443 Y CA -1.300 56.322 58.100 -0.797 0.000 1.064 443 Y CB 1.243 39.372 38.460 -0.552 0.000 1.207 443 Y HN -0.141 nan 8.280 nan 0.000 0.452 444 F N -0.140 119.639 119.950 -0.284 0.000 2.599 444 F HA 0.518 5.048 4.527 0.005 0.000 0.311 444 F C -0.349 175.191 175.800 -0.434 0.000 1.076 444 F CA -1.121 56.627 58.000 -0.420 0.000 0.937 444 F CB 2.387 41.145 39.000 -0.403 0.000 1.282 444 F HN 0.216 nan 8.300 nan 0.000 0.460 445 T N 3.846 118.182 114.554 -0.363 0.000 2.743 445 T HA 0.486 4.839 4.350 0.005 0.000 0.292 445 T C -0.317 174.138 174.700 -0.408 0.000 0.972 445 T CA -0.511 61.289 62.100 -0.499 0.000 0.967 445 T CB 0.252 68.529 68.868 -0.985 0.000 0.926 445 T HN 0.270 nan 8.240 nan 0.000 0.459 446 L N 3.191 124.239 121.223 -0.292 0.000 2.281 446 L HA 0.671 5.014 4.340 0.005 0.000 0.285 446 L C 0.457 177.246 176.870 -0.134 0.000 1.074 446 L CA -0.752 53.919 54.840 -0.281 0.000 0.817 446 L CB 0.608 42.499 42.059 -0.280 0.000 1.168 446 L HN 0.636 nan 8.230 nan 0.000 0.434 447 A N 4.318 126.980 122.820 -0.264 0.000 2.365 447 A HA 0.874 5.197 4.320 0.005 0.000 0.318 447 A C -1.176 176.337 177.584 -0.119 0.000 1.091 447 A CA -0.360 51.383 52.037 -0.489 0.000 0.763 447 A CB 1.051 19.333 19.000 -1.198 0.000 1.248 447 A HN 0.559 nan 8.150 nan 0.000 0.442 448 F N 1.497 121.639 119.950 0.321 0.000 2.576 448 F HA 0.463 4.993 4.527 0.004 0.000 0.313 448 F C 0.030 175.814 175.800 -0.026 0.000 1.078 448 F CA -0.870 57.213 58.000 0.137 0.000 0.921 448 F CB 1.832 40.901 39.000 0.115 0.000 1.232 448 F HN 0.295 nan 8.300 nan 0.000 0.459 449 I N 4.460 124.923 120.570 -0.180 0.000 2.416 449 I HA 0.314 4.487 4.170 0.005 0.000 0.288 449 I C -0.125 175.998 176.117 0.009 0.000 1.051 449 I CA 0.065 61.135 61.300 -0.384 0.000 1.375 449 I CB 0.350 37.886 38.000 -0.773 0.000 1.407 449 I HN 0.463 nan 8.210 nan 0.000 0.516 450 L N 5.751 126.995 121.223 0.036 0.000 2.277 450 L HA 0.411 4.753 4.340 0.005 0.000 0.254 450 L C -0.706 176.204 176.870 0.066 0.000 1.044 450 L CA -1.141 53.784 54.840 0.141 0.000 0.842 450 L CB 1.622 43.785 42.059 0.172 0.000 1.422 450 L HN 0.322 nan 8.230 nan 0.000 0.422 451 Y N 0.769 121.064 120.300 -0.009 0.000 2.402 451 Y HA 0.242 4.795 4.550 0.004 0.000 0.333 451 Y C 0.259 176.114 175.900 -0.075 0.000 1.076 451 Y CA 0.092 58.110 58.100 -0.136 0.000 1.299 451 Y CB 1.190 39.584 38.460 -0.111 0.000 1.197 451 Y HN 0.419 nan 8.280 nan 0.000 0.517 452 S N 3.755 118.942 115.700 -0.856 0.000 2.442 452 S HA 0.253 4.726 4.470 0.005 0.000 0.297 452 S C 0.839 174.828 174.600 -1.018 0.000 1.131 452 S CA -0.155 57.663 58.200 -0.638 0.000 1.092 452 S CB 0.626 63.702 63.200 -0.206 0.000 0.998 452 S HN 0.887 nan 8.310 nan 0.000 0.478 453 S N 4.350 119.733 115.700 -0.528 0.000 2.428 453 S HA -0.063 4.410 4.470 0.005 0.000 0.230 453 S C 1.674 176.156 174.600 -0.197 0.000 1.014 453 S CA 0.959 59.026 58.200 -0.222 0.000 0.957 453 S CB -0.557 62.667 63.200 0.040 0.000 0.784 453 S HN 0.554 nan 8.310 nan 0.000 0.499 454 V N 0.603 120.348 119.914 -0.282 0.000 2.307 454 V HA -0.118 4.005 4.120 0.005 0.000 0.245 454 V C 1.957 177.803 176.094 -0.412 0.000 1.045 454 V CA 1.682 63.756 62.300 -0.377 0.000 1.024 454 V CB -0.907 30.579 31.823 -0.563 0.000 0.651 454 V HN 0.614 nan 8.190 nan 0.000 0.449 455 Y N -0.782 119.420 120.300 -0.162 0.000 2.482 455 Y HA 0.230 4.783 4.550 0.005 0.000 0.270 455 Y C 1.355 177.171 175.900 -0.140 0.000 1.152 455 Y CA 0.170 58.189 58.100 -0.135 0.000 1.292 455 Y CB -0.130 38.241 38.460 -0.149 0.000 1.070 455 Y HN 0.380 nan 8.280 nan 0.000 0.528 456 N N 0.896 119.532 118.700 -0.106 0.000 2.705 456 N HA -0.140 4.603 4.740 0.005 0.000 0.255 456 N C -0.357 175.131 175.510 -0.037 0.000 1.008 456 N CA 1.153 54.209 53.050 0.011 0.000 0.742 456 N CB -0.985 37.638 38.487 0.227 0.000 0.906 456 N HN 0.668 nan 8.380 nan 0.000 0.541 457 G N -1.312 107.175 108.800 -0.523 0.000 2.341 457 G HA2 0.388 4.351 3.960 0.005 0.000 0.299 457 G HA3 0.388 4.351 3.960 0.005 0.000 0.299 457 G C -3.368 171.125 174.900 -0.678 0.000 1.274 457 G CA -0.553 44.043 45.100 -0.841 0.000 0.853 457 G HN 0.114 nan 8.290 nan 0.000 0.493 458 P HA 0.477 nan 4.420 nan 0.000 0.268 458 P C -0.438 176.703 177.300 -0.265 0.000 1.204 458 P CA 0.405 63.327 63.100 -0.297 0.000 0.768 458 P CB 1.483 33.101 31.700 -0.136 0.000 0.842 459 A N 3.094 125.765 122.820 -0.249 0.000 2.589 459 A HA 0.502 4.825 4.320 0.005 0.000 0.296 459 A C -1.659 175.826 177.584 -0.165 0.000 1.062 459 A CA -0.779 51.151 52.037 -0.178 0.000 0.686 459 A CB 0.652 19.659 19.000 0.011 0.000 1.282 459 A HN 0.377 nan 8.150 nan 0.000 0.404 460 W N 0.952 122.296 121.300 0.073 0.000 2.308 460 W HA 0.419 5.082 4.660 0.004 0.000 0.324 460 W C 1.218 177.804 176.519 0.111 0.000 1.387 460 W CA 1.426 58.831 57.345 0.099 0.000 1.250 460 W CB 0.593 30.159 29.460 0.177 0.000 1.257 460 W HN 1.825 nan 8.180 nan 0.000 0.554 461 A N 3.228 126.249 122.820 0.334 0.000 2.816 461 A HA -0.069 4.254 4.320 0.005 0.000 0.270 461 A C 1.675 179.365 177.584 0.177 0.000 1.413 461 A CA 1.822 54.014 52.037 0.259 0.000 0.866 461 A CB -1.926 17.220 19.000 0.244 0.000 1.032 461 A HN 2.220 nan 8.150 nan 0.000 0.642 462 G N -2.943 105.937 108.800 0.133 0.000 2.155 462 G HA2 -0.060 3.902 3.960 0.005 0.000 0.257 462 G HA3 -0.060 3.902 3.960 0.005 0.000 0.257 462 G C 0.913 175.852 174.900 0.064 0.000 0.983 462 G CA 1.823 46.962 45.100 0.065 0.000 0.676 462 G HN 2.279 nan 8.290 nan 0.000 0.528 463 S N -1.662 114.118 115.700 0.133 0.000 2.917 463 S HA 0.374 4.847 4.470 0.005 0.000 0.269 463 S C 0.802 175.554 174.600 0.254 0.000 1.072 463 S CA 0.380 58.673 58.200 0.155 0.000 0.967 463 S CB 0.227 63.493 63.200 0.111 0.000 0.906 463 S HN 0.441 nan 8.310 nan 0.000 0.463 464 I N 3.774 124.497 120.570 0.255 0.000 2.416 464 I HA 0.312 4.485 4.170 0.005 0.000 0.288 464 I C -2.438 173.807 176.117 0.212 0.000 1.051 464 I CA -2.292 59.159 61.300 0.253 0.000 1.375 464 I CB 1.030 39.210 38.000 0.301 0.000 1.407 464 I HN 0.138 nan 8.210 nan 0.000 0.516 465 P HA -0.119 nan 4.420 nan 0.000 0.263 465 P C 0.576 177.896 177.300 0.034 0.000 1.175 465 P CA -0.031 62.952 63.100 -0.195 0.000 0.761 465 P CB 0.508 32.094 31.700 -0.190 0.000 0.794 466 L N 4.926 126.115 121.223 -0.058 0.000 2.043 466 L HA -0.215 4.128 4.340 0.005 0.000 0.212 466 L C 1.803 178.923 176.870 0.416 0.000 1.075 466 L CA 2.000 56.911 54.840 0.117 0.000 0.752 466 L CB -1.050 40.997 42.059 -0.019 0.000 0.891 466 L HN 0.448 nan 8.230 nan 0.000 0.432 467 E N -0.454 119.829 120.200 0.139 0.000 2.511 467 E HA -0.235 4.118 4.350 0.005 0.000 0.196 467 E C 1.786 178.391 176.600 0.007 0.000 1.066 467 E CA 0.562 56.992 56.400 0.049 0.000 0.871 467 E CB -0.303 29.358 29.700 -0.065 0.000 0.863 467 E HN 0.467 nan 8.360 nan 0.000 0.520 468 K N 1.085 121.454 120.400 -0.051 0.000 2.160 468 K HA -0.134 4.189 4.320 0.005 0.000 0.206 468 K C 0.894 177.156 176.600 -0.563 0.000 1.047 468 K CA 1.406 57.428 56.287 -0.441 0.000 0.930 468 K CB -0.410 31.616 32.500 -0.790 0.000 0.720 468 K HN 0.226 nan 8.250 nan 0.000 0.450 469 F N -0.852 119.153 119.950 0.093 0.000 2.639 469 F HA 0.169 4.699 4.527 0.005 0.000 0.302 469 F C 1.414 177.333 175.800 0.198 0.000 1.097 469 F CA -0.539 57.490 58.000 0.048 0.000 1.294 469 F CB 0.426 39.293 39.000 -0.222 0.000 1.027 469 F HN -0.237 nan 8.300 nan 0.000 0.550 470 V N 0.200 120.212 119.914 0.164 0.000 2.287 470 V HA -0.303 3.820 4.120 0.005 0.000 0.248 470 V C 1.927 178.053 176.094 0.053 0.000 1.053 470 V CA 2.112 64.392 62.300 -0.033 0.000 1.027 470 V CB -0.307 31.368 31.823 -0.246 0.000 0.646 470 V HN 0.268 nan 8.190 nan 0.000 0.447 471 D N -0.332 120.090 120.400 0.038 0.000 2.144 471 D HA -0.155 4.488 4.640 0.005 0.000 0.199 471 D C 2.248 178.593 176.300 0.075 0.000 0.984 471 D CA 1.186 55.209 54.000 0.039 0.000 0.834 471 D CB -0.181 40.628 40.800 0.016 0.000 0.955 471 D HN 0.555 nan 8.370 nan 0.000 0.465 472 E N 0.133 120.408 120.200 0.125 0.000 2.110 472 E HA -0.105 4.248 4.350 0.005 0.000 0.193 472 E C 2.250 178.919 176.600 0.115 0.000 0.988 472 E CA 0.536 57.012 56.400 0.126 0.000 0.804 472 E CB 0.175 29.991 29.700 0.193 0.000 0.745 472 E HN 0.100 nan 8.360 nan 0.000 0.458 473 V N 1.124 121.137 119.914 0.165 0.000 2.358 473 V HA -0.236 3.887 4.120 0.005 0.000 0.246 473 V C 2.223 178.385 176.094 0.114 0.000 1.047 473 V CA 1.616 64.013 62.300 0.162 0.000 1.035 473 V CB -0.441 31.554 31.823 0.286 0.000 0.658 473 V HN 0.185 nan 8.190 nan 0.000 0.452 474 R N -0.097 120.460 120.500 0.095 0.000 2.091 474 R HA -0.166 4.177 4.340 0.005 0.000 0.238 474 R C 2.339 178.669 176.300 0.049 0.000 1.136 474 R CA 1.590 57.726 56.100 0.061 0.000 0.959 474 R CB -0.311 30.012 30.300 0.039 0.000 0.856 474 R HN 0.543 nan 8.270 nan 0.000 0.437 475 E N 0.684 120.912 120.200 0.047 0.000 2.072 475 E HA -0.181 4.171 4.350 0.005 0.000 0.191 475 E C 2.036 178.657 176.600 0.035 0.000 0.985 475 E CA 0.775 57.195 56.400 0.035 0.000 0.801 475 E CB -0.221 29.495 29.700 0.027 0.000 0.750 475 E HN 0.166 nan 8.360 nan 0.000 0.452 476 L N 1.498 122.747 121.223 0.043 0.000 2.083 476 L HA -0.145 4.198 4.340 0.005 0.000 0.209 476 L C 2.214 179.098 176.870 0.022 0.000 1.083 476 L CA 1.629 56.490 54.840 0.035 0.000 0.752 476 L CB -0.201 41.891 42.059 0.056 0.000 0.899 476 L HN -0.081 nan 8.230 nan 0.000 0.433 477 R N -0.425 120.099 120.500 0.040 0.000 2.148 477 R HA -0.122 4.221 4.340 0.005 0.000 0.227 477 R C 1.980 178.300 176.300 0.034 0.000 1.103 477 R CA 1.315 57.439 56.100 0.040 0.000 0.983 477 R CB -0.261 30.071 30.300 0.053 0.000 0.874 477 R HN 0.541 nan 8.270 nan 0.000 0.451 478 E N 0.688 120.907 120.200 0.032 0.000 2.338 478 E HA -0.148 4.205 4.350 0.005 0.000 0.197 478 E C 1.457 178.078 176.600 0.036 0.000 1.007 478 E CA 0.927 57.345 56.400 0.030 0.000 0.849 478 E CB 0.009 29.725 29.700 0.026 0.000 0.774 478 E HN 0.524 nan 8.360 nan 0.000 0.506 479 I N -4.304 116.289 120.570 0.038 0.000 3.941 479 I HA 0.433 4.606 4.170 0.005 0.000 0.335 479 I C 1.030 177.171 176.117 0.040 0.000 1.402 479 I CA 0.168 61.504 61.300 0.060 0.000 1.112 479 I CB 0.554 38.617 38.000 0.105 0.000 1.043 479 I HN 0.038 nan 8.210 nan 0.000 0.395 480 G N 0.894 109.709 108.800 0.026 0.000 2.157 480 G HA2 -0.209 3.754 3.960 0.005 0.000 0.248 480 G HA3 -0.209 3.754 3.960 0.005 0.000 0.248 480 G C 0.564 175.466 174.900 0.004 0.000 0.979 480 G CA -0.206 44.916 45.100 0.036 0.000 0.650 480 G HN 0.861 nan 8.290 nan 0.000 0.529 481 G N -0.890 107.864 108.800 -0.076 0.000 2.599 481 G HA2 0.626 4.589 3.960 0.005 0.000 0.264 481 G HA3 0.626 4.589 3.960 0.005 0.000 0.264 481 G C -0.285 174.619 174.900 0.006 0.000 1.200 481 G CA 0.718 45.707 45.100 -0.184 0.000 0.896 481 G HN 0.631 nan 8.290 nan 0.000 0.536 482 E N -1.989 118.244 120.200 0.055 0.000 2.423 482 E HA 0.517 4.870 4.350 0.005 0.000 0.280 482 E C -0.812 175.830 176.600 0.069 0.000 1.030 482 E CA -0.535 55.937 56.400 0.119 0.000 0.812 482 E CB 1.907 31.705 29.700 0.163 0.000 1.313 482 E HN 0.877 nan 8.360 nan 0.000 0.456 483 V N -0.449 119.482 119.914 0.028 0.000 3.074 483 V HA 0.742 4.865 4.120 0.005 0.000 0.314 483 V C -0.400 175.635 176.094 -0.097 0.000 1.117 483 V CA -0.798 61.477 62.300 -0.042 0.000 1.014 483 V CB 1.728 33.537 31.823 -0.023 0.000 1.057 483 V HN 0.666 nan 8.190 nan 0.000 0.438 484 I N 2.974 123.429 120.570 -0.192 0.000 2.474 484 I HA 0.491 4.664 4.170 0.005 0.000 0.294 484 I C -0.821 175.176 176.117 -0.200 0.000 1.005 484 I CA -0.716 60.456 61.300 -0.213 0.000 1.113 484 I CB 1.973 39.732 38.000 -0.402 0.000 1.289 484 I HN 0.432 nan 8.210 nan 0.000 0.436 485 I N 4.955 125.421 120.570 -0.173 0.000 2.336 485 I HA 0.460 4.633 4.170 0.005 0.000 0.292 485 I C 0.422 176.317 176.117 -0.370 0.000 0.991 485 I CA -0.329 60.814 61.300 -0.261 0.000 1.227 485 I CB 1.332 39.144 38.000 -0.313 0.000 1.366 485 I HN 0.558 nan 8.210 nan 0.000 0.466 486 A N 7.037 129.667 122.820 -0.315 0.000 2.305 486 A HA 0.801 5.124 4.320 0.005 0.000 0.322 486 A C -0.997 176.432 177.584 -0.259 0.000 1.187 486 A CA -0.342 51.609 52.037 -0.143 0.000 0.825 486 A CB 0.553 19.690 19.000 0.229 0.000 1.164 486 A HN 0.480 nan 8.150 nan 0.000 0.498 487 F N 1.357 121.302 119.950 -0.008 0.000 2.480 487 F HA 0.668 5.197 4.527 0.005 0.000 0.329 487 F C 1.119 176.836 175.800 -0.138 0.000 1.091 487 F CA 0.891 58.880 58.000 -0.018 0.000 0.972 487 F CB 2.036 41.022 39.000 -0.025 0.000 1.150 487 F HN 1.187 nan 8.300 nan 0.000 0.467 488 G N 1.064 109.770 108.800 -0.157 0.000 2.601 488 G HA2 0.395 4.358 3.960 0.005 0.000 0.224 488 G HA3 0.395 4.358 3.960 0.005 0.000 0.224 488 G C 0.078 174.409 174.900 -0.949 0.000 1.171 488 G CA -0.183 44.464 45.100 -0.756 0.000 1.009 488 G HN 1.996 nan 8.290 nan 0.000 0.589 489 G N -1.802 106.423 108.800 -0.958 0.000 2.660 489 G HA2 0.386 4.349 3.960 0.005 0.000 0.247 489 G HA3 0.386 4.349 3.960 0.005 0.000 0.247 489 G C 1.175 175.835 174.900 -0.401 0.000 1.328 489 G CA 1.601 45.999 45.100 -1.170 0.000 0.884 489 G HN 2.415 nan 8.290 nan 0.000 0.531 490 A N -0.975 121.632 122.820 -0.356 0.000 2.015 490 A HA 0.449 4.772 4.320 0.005 0.000 0.219 490 A C 1.692 179.224 177.584 -0.086 0.000 1.163 490 A CA 2.927 54.864 52.037 -0.167 0.000 0.646 490 A CB -0.685 18.203 19.000 -0.187 0.000 0.806 490 A HN 2.400 nan 8.150 nan 0.000 0.448 491 V N -2.801 117.074 119.914 -0.064 0.000 2.483 491 V HA 0.807 4.930 4.120 0.005 0.000 0.295 491 V C 0.366 176.486 176.094 0.045 0.000 1.035 491 V CA -0.327 61.969 62.300 -0.006 0.000 0.896 491 V CB 0.899 32.744 31.823 0.037 0.000 0.986 491 V HN 0.349 nan 8.190 nan 0.000 0.447 492 G N 3.867 112.658 108.800 -0.014 0.000 2.568 492 G HA2 0.771 4.734 3.960 0.005 0.000 0.293 492 G HA3 0.771 4.734 3.960 0.005 0.000 0.293 492 G C -2.630 172.312 174.900 0.070 0.000 1.347 492 G CA -1.320 43.770 45.100 -0.017 0.000 1.039 492 G HN 0.797 nan 8.290 nan 0.000 0.523 493 P HA 0.298 nan 4.420 nan 0.000 0.288 493 P C -1.120 176.333 177.300 0.255 0.000 1.267 493 P CA -0.383 62.768 63.100 0.084 0.000 0.815 493 P CB 0.853 32.627 31.700 0.123 0.000 0.989 494 Y N 1.113 121.463 120.300 0.083 0.000 2.336 494 Y HA 0.070 4.623 4.550 0.005 0.000 0.331 494 Y C 2.239 178.225 175.900 0.143 0.000 1.211 494 Y CA -1.097 57.076 58.100 0.121 0.000 1.346 494 Y CB 0.865 39.389 38.460 0.107 0.000 1.271 494 Y HN 0.199 nan 8.280 nan 0.000 0.538 495 L N 1.826 123.262 121.223 0.356 0.000 2.043 495 L HA -0.310 4.033 4.340 0.005 0.000 0.212 495 L C 2.374 179.408 176.870 0.272 0.000 1.075 495 L CA 1.435 56.452 54.840 0.295 0.000 0.752 495 L CB -0.608 41.609 42.059 0.264 0.000 0.891 495 L HN 0.856 nan 8.230 nan 0.000 0.432 496 C N -1.778 117.667 119.300 0.243 0.000 2.456 496 C HA -0.036 4.427 4.460 0.005 0.000 0.279 496 C C 2.361 177.427 174.990 0.126 0.000 1.427 496 C CA -0.139 58.970 59.018 0.152 0.000 1.778 496 C CB -1.003 26.838 27.740 0.170 0.000 1.842 496 C HN 0.525 nan 8.230 nan 0.000 0.531 497 Q N 0.394 120.287 119.800 0.156 0.000 2.204 497 Q HA -0.098 4.245 4.340 0.005 0.000 0.198 497 Q C 2.286 178.284 176.000 -0.004 0.000 0.946 497 Q CA 1.361 57.197 55.803 0.055 0.000 0.859 497 Q CB -0.219 28.526 28.738 0.012 0.000 0.946 497 Q HN 0.702 nan 8.270 nan 0.000 0.474 498 Q N 1.085 120.878 119.800 -0.012 0.000 2.212 498 Q HA 0.094 4.437 4.340 0.005 0.000 0.199 498 Q C -0.007 175.973 176.000 -0.033 0.000 0.950 498 Q CA 0.583 56.296 55.803 -0.151 0.000 0.863 498 Q CB -0.013 28.375 28.738 -0.584 0.000 0.944 498 Q HN 0.275 nan 8.270 nan 0.000 0.465 499 A N 0.502 123.380 122.820 0.098 0.000 2.546 499 A HA 0.179 4.502 4.320 0.005 0.000 0.243 499 A C 1.192 178.694 177.584 -0.137 0.000 1.063 499 A CA 0.565 52.543 52.037 -0.098 0.000 0.757 499 A CB 0.053 18.915 19.000 -0.230 0.000 0.991 499 A HN 0.555 nan 8.150 nan 0.000 0.503 500 S N 1.477 117.073 115.700 -0.173 0.000 2.436 500 S HA 0.063 4.536 4.470 0.005 0.000 0.228 500 S C 0.861 175.382 174.600 -0.132 0.000 1.014 500 S CA 1.044 59.169 58.200 -0.126 0.000 0.950 500 S CB -0.549 62.587 63.200 -0.106 0.000 0.784 500 S HN 1.511 nan 8.310 nan 0.000 0.504 501 T N -2.819 111.626 114.554 -0.182 0.000 2.896 501 T HA 0.585 4.938 4.350 0.005 0.000 0.297 501 T C -2.893 171.694 174.700 -0.190 0.000 1.108 501 T CA -1.782 60.222 62.100 -0.160 0.000 1.004 501 T CB 1.631 70.408 68.868 -0.150 0.000 1.159 501 T HN -0.207 nan 8.240 nan 0.000 0.499 502 P HA 0.013 nan 4.420 nan 0.000 0.220 502 P C 1.044 178.239 177.300 -0.176 0.000 1.148 502 P CA 0.925 63.936 63.100 -0.148 0.000 0.803 502 P CB 0.119 31.759 31.700 -0.100 0.000 0.782 503 E N -0.363 119.735 120.200 -0.169 0.000 2.077 503 E HA -0.203 4.150 4.350 0.005 0.000 0.193 503 E C 2.191 178.632 176.600 -0.264 0.000 0.989 503 E CA 1.061 57.358 56.400 -0.171 0.000 0.800 503 E CB -0.746 28.873 29.700 -0.134 0.000 0.746 503 E HN 0.340 nan 8.360 nan 0.000 0.452 504 Q N 0.007 119.587 119.800 -0.368 0.000 2.084 504 Q HA -0.167 4.176 4.340 0.005 0.000 0.202 504 Q C 2.085 177.584 176.000 -0.834 0.000 0.978 504 Q CA 1.019 56.440 55.803 -0.637 0.000 0.844 504 Q CB -0.097 28.209 28.738 -0.719 0.000 0.898 504 Q HN 0.265 nan 8.270 nan 0.000 0.426 505 L N 0.672 121.536 121.223 -0.599 0.000 2.017 505 L HA -0.107 4.236 4.340 0.005 0.000 0.208 505 L C 2.225 178.787 176.870 -0.512 0.000 1.073 505 L CA 2.304 56.822 54.840 -0.537 0.000 0.745 505 L CB -1.004 40.816 42.059 -0.399 0.000 0.894 505 L HN 0.259 nan 8.230 nan 0.000 0.432 506 A N -0.885 121.758 122.820 -0.295 0.000 1.902 506 A HA -0.275 4.048 4.320 0.005 0.000 0.217 506 A C 2.315 179.868 177.584 -0.051 0.000 1.181 506 A CA 1.754 53.730 52.037 -0.101 0.000 0.623 506 A CB -0.778 18.193 19.000 -0.048 0.000 0.818 506 A HN 0.636 nan 8.150 nan 0.000 0.443 507 E N -1.140 118.981 120.200 -0.132 0.000 2.070 507 E HA -0.249 4.104 4.350 0.005 0.000 0.197 507 E C 1.800 178.463 176.600 0.104 0.000 1.004 507 E CA 1.592 57.959 56.400 -0.054 0.000 0.805 507 E CB -0.242 29.364 29.700 -0.157 0.000 0.744 507 E HN 0.759 nan 8.360 nan 0.000 0.451 508 W N 0.136 121.396 121.300 -0.066 0.000 2.355 508 W HA -0.159 4.504 4.660 0.005 0.000 0.309 508 W C 2.180 178.746 176.519 0.079 0.000 1.206 508 W CA 0.859 58.185 57.345 -0.032 0.000 1.284 508 W CB -1.398 27.993 29.460 -0.116 0.000 1.145 508 W HN 0.288 nan 8.180 nan 0.000 0.502 509 Y N -0.174 120.267 120.300 0.235 0.000 2.181 509 Y HA -0.226 4.326 4.550 0.005 0.000 0.288 509 Y C 2.497 178.509 175.900 0.187 0.000 1.146 509 Y CA 0.884 59.063 58.100 0.132 0.000 1.164 509 Y CB -0.740 37.699 38.460 -0.036 0.000 0.982 509 Y HN -0.207 nan 8.280 nan 0.000 0.515 510 I N 0.276 121.028 120.570 0.303 0.000 2.315 510 I HA -0.300 3.873 4.170 0.005 0.000 0.248 510 I C 2.498 178.748 176.117 0.222 0.000 1.117 510 I CA 1.305 62.735 61.300 0.217 0.000 1.404 510 I CB -0.314 37.770 38.000 0.141 0.000 1.071 510 I HN 0.161 nan 8.210 nan 0.000 0.419 511 K N 1.000 121.543 120.400 0.237 0.000 2.057 511 K HA -0.168 4.155 4.320 0.005 0.000 0.207 511 K C 2.080 178.822 176.600 0.238 0.000 1.049 511 K CA 1.463 57.880 56.287 0.217 0.000 0.931 511 K CB 0.045 32.679 32.500 0.224 0.000 0.714 511 K HN 0.117 nan 8.250 nan 0.000 0.440 512 V N 1.682 121.777 119.914 0.301 0.000 2.261 512 V HA -0.275 3.848 4.120 0.005 0.000 0.246 512 V C 2.312 178.614 176.094 0.346 0.000 1.047 512 V CA 1.863 64.359 62.300 0.326 0.000 1.015 512 V CB -0.377 31.674 31.823 0.381 0.000 0.642 512 V HN 0.319 nan 8.190 nan 0.000 0.446 513 I N 0.417 121.175 120.570 0.313 0.000 2.118 513 I HA -0.297 3.876 4.170 0.005 0.000 0.241 513 I C 2.284 178.564 176.117 0.271 0.000 1.070 513 I CA 1.934 63.399 61.300 0.275 0.000 1.327 513 I CB -0.543 37.585 38.000 0.212 0.000 1.034 513 I HN 0.337 nan 8.210 nan 0.000 0.405 514 D N 0.062 120.602 120.400 0.233 0.000 2.178 514 D HA -0.117 4.526 4.640 0.005 0.000 0.202 514 D C 2.227 178.615 176.300 0.147 0.000 0.974 514 D CA 1.374 55.490 54.000 0.194 0.000 0.841 514 D CB -0.393 40.505 40.800 0.164 0.000 0.953 514 D HN 0.289 nan 8.370 nan 0.000 0.478 515 T N -0.413 114.228 114.554 0.145 0.000 2.821 515 T HA -0.137 4.216 4.350 0.005 0.000 0.267 515 T C 1.341 175.940 174.700 -0.169 0.000 1.046 515 T CA 0.898 63.001 62.100 0.004 0.000 1.139 515 T CB -0.197 68.693 68.868 0.036 0.000 0.871 515 T HN 0.243 nan 8.240 nan 0.000 0.454 516 Y N 0.783 121.169 120.300 0.144 0.000 2.458 516 Y HA 0.343 4.896 4.550 0.005 0.000 0.256 516 Y C 1.142 177.124 175.900 0.137 0.000 1.159 516 Y CA -0.824 57.363 58.100 0.146 0.000 1.261 516 Y CB -0.200 38.360 38.460 0.166 0.000 1.119 516 Y HN 0.208 nan 8.280 nan 0.000 0.524 517 N N 0.822 119.660 118.700 0.230 0.000 2.714 517 N HA -0.213 4.530 4.740 0.005 0.000 0.252 517 N C -0.192 175.481 175.510 0.271 0.000 1.014 517 N CA -0.053 53.137 53.050 0.234 0.000 0.735 517 N CB -0.493 38.087 38.487 0.156 0.000 0.924 517 N HN 0.316 nan 8.380 nan 0.000 0.540 518 A N 0.313 123.311 122.820 0.297 0.000 2.445 518 A HA 0.272 4.595 4.320 0.005 0.000 0.242 518 A C 1.425 179.158 177.584 0.249 0.000 1.075 518 A CA 0.758 52.946 52.037 0.250 0.000 0.777 518 A CB 0.427 19.559 19.000 0.220 0.000 1.013 518 A HN 0.590 nan 8.150 nan 0.000 0.493 519 T N -1.709 112.966 114.554 0.203 0.000 3.040 519 T HA 0.351 4.704 4.350 0.005 0.000 0.266 519 T C -0.233 174.520 174.700 0.089 0.000 1.005 519 T CA 0.215 62.423 62.100 0.180 0.000 0.906 519 T CB -0.278 68.686 68.868 0.159 0.000 1.082 519 T HN 0.590 nan 8.240 nan 0.000 0.531 520 Y N 0.534 120.844 120.300 0.017 0.000 2.390 520 Y HA 0.533 5.086 4.550 0.005 0.000 0.324 520 Y C -1.696 174.178 175.900 -0.043 0.000 1.151 520 Y CA -1.383 56.701 58.100 -0.026 0.000 1.053 520 Y CB 1.450 39.840 38.460 -0.115 0.000 1.277 520 Y HN 0.071 nan 8.280 nan 0.000 0.432 521 L N 4.153 125.540 121.223 0.273 0.000 2.342 521 L HA 0.526 4.869 4.340 0.005 0.000 0.271 521 L C -1.232 175.470 176.870 -0.281 0.000 1.008 521 L CA -0.860 53.941 54.840 -0.064 0.000 0.818 521 L CB 1.952 43.876 42.059 -0.224 0.000 1.296 521 L HN 0.571 nan 8.230 nan 0.000 0.427 522 D N 1.225 121.361 120.400 -0.439 0.000 2.492 522 D HA 0.403 5.046 4.640 0.005 0.000 0.248 522 D C -1.333 174.678 176.300 -0.483 0.000 1.101 522 D CA -0.236 53.550 54.000 -0.357 0.000 0.840 522 D CB 0.990 41.728 40.800 -0.102 0.000 1.209 522 D HN 0.124 nan 8.370 nan 0.000 0.524 523 F N 2.690 122.568 119.950 -0.121 0.000 2.313 523 F HA 0.223 4.753 4.527 0.005 0.000 0.369 523 F C 0.614 176.416 175.800 0.004 0.000 1.109 523 F CA -0.851 57.079 58.000 -0.118 0.000 1.132 523 F CB 0.902 39.693 39.000 -0.348 0.000 1.291 523 F HN 0.209 nan 8.300 nan 0.000 0.496 524 D N 5.162 125.627 120.400 0.107 0.000 2.479 524 D HA 0.203 4.846 4.640 0.005 0.000 0.218 524 D C -0.677 175.568 176.300 -0.091 0.000 1.131 524 D CA -0.163 53.873 54.000 0.060 0.000 0.916 524 D CB 0.492 41.356 40.800 0.106 0.000 1.022 524 D HN 0.183 nan 8.370 nan 0.000 0.515 525 I N 3.109 123.705 120.570 0.044 0.000 2.359 525 I HA 0.294 4.467 4.170 0.005 0.000 0.284 525 I C 0.663 176.874 176.117 0.157 0.000 1.018 525 I CA -0.763 60.592 61.300 0.092 0.000 1.173 525 I CB 0.825 38.932 38.000 0.180 0.000 1.326 525 I HN 0.359 nan 8.210 nan 0.000 0.462 526 A N 5.005 127.955 122.820 0.218 0.000 2.676 526 A HA 0.825 5.148 4.320 0.005 0.000 0.297 526 A C 0.424 178.076 177.584 0.114 0.000 1.132 526 A CA -0.117 51.997 52.037 0.127 0.000 0.972 526 A CB 0.287 19.308 19.000 0.036 0.000 1.197 526 A HN 0.733 nan 8.150 nan 0.000 0.524 527 A N -1.189 121.720 122.820 0.149 0.000 2.610 527 A HA 0.703 5.026 4.320 0.005 0.000 0.291 527 A C 0.222 177.838 177.584 0.053 0.000 1.086 527 A CA -0.073 51.977 52.037 0.022 0.000 0.677 527 A CB 0.005 18.895 19.000 -0.182 0.000 1.278 527 A HN 1.215 nan 8.150 nan 0.000 0.414 528 G N 0.012 108.812 108.800 0.000 0.000 2.340 528 G HA2 0.533 4.496 3.960 0.005 0.000 0.245 528 G HA3 0.533 4.496 3.960 0.005 0.000 0.245 528 G C 0.038 174.954 174.900 0.026 0.000 1.294 528 G CA 0.720 45.828 45.100 0.013 0.000 0.896 528 G HN 1.575 nan 8.290 nan 0.000 0.522 529 I N -1.263 119.339 120.570 0.054 0.000 3.174 529 I HA 0.563 4.736 4.170 0.005 0.000 0.313 529 I C -1.229 174.906 176.117 0.030 0.000 1.155 529 I CA -1.413 59.926 61.300 0.065 0.000 0.977 529 I CB 2.647 40.728 38.000 0.135 0.000 1.248 529 I HN 0.262 nan 8.210 nan 0.000 0.453 530 D N 2.377 122.789 120.400 0.020 0.000 2.441 530 D HA 0.442 5.085 4.640 0.005 0.000 0.221 530 D C 0.881 177.176 176.300 -0.009 0.000 1.156 530 D CA 0.010 54.008 54.000 -0.004 0.000 0.896 530 D CB 1.593 42.384 40.800 -0.014 0.000 1.028 530 D HN 0.725 nan 8.370 nan 0.000 0.509 531 A N 3.664 126.473 122.820 -0.017 0.000 1.930 531 A HA -0.186 4.137 4.320 0.005 0.000 0.217 531 A C 1.851 179.405 177.584 -0.050 0.000 1.175 531 A CA 1.512 53.529 52.037 -0.033 0.000 0.627 531 A CB -0.274 18.696 19.000 -0.051 0.000 0.815 531 A HN 0.593 nan 8.150 nan 0.000 0.443 532 D N -0.623 119.748 120.400 -0.049 0.000 2.117 532 D HA -0.181 4.462 4.640 0.005 0.000 0.197 532 D C 1.976 178.245 176.300 -0.051 0.000 0.987 532 D CA 1.639 55.608 54.000 -0.052 0.000 0.829 532 D CB -0.063 40.708 40.800 -0.049 0.000 0.961 532 D HN 0.505 nan 8.370 nan 0.000 0.460 533 K N -0.379 119.993 120.400 -0.047 0.000 2.057 533 K HA -0.151 4.172 4.320 0.005 0.000 0.207 533 K C 2.093 178.658 176.600 -0.058 0.000 1.049 533 K CA 0.885 57.140 56.287 -0.053 0.000 0.931 533 K CB -0.260 32.210 32.500 -0.050 0.000 0.714 533 K HN 0.146 nan 8.250 nan 0.000 0.440 534 L N 1.161 122.355 121.223 -0.049 0.000 2.012 534 L HA -0.116 4.227 4.340 0.005 0.000 0.210 534 L C 2.222 179.038 176.870 -0.091 0.000 1.073 534 L CA 2.196 56.997 54.840 -0.064 0.000 0.748 534 L CB -0.874 41.150 42.059 -0.058 0.000 0.891 534 L HN 0.260 nan 8.230 nan 0.000 0.431 535 A N -0.884 121.891 122.820 -0.074 0.000 1.902 535 A HA -0.228 4.094 4.320 0.005 0.000 0.217 535 A C 2.027 179.585 177.584 -0.044 0.000 1.181 535 A CA 1.883 53.883 52.037 -0.061 0.000 0.623 535 A CB -0.896 18.070 19.000 -0.057 0.000 0.818 535 A HN 0.536 nan 8.150 nan 0.000 0.443 536 D N 0.021 120.393 120.400 -0.047 0.000 2.123 536 D HA -0.073 4.570 4.640 0.005 0.000 0.196 536 D C 2.231 178.506 176.300 -0.041 0.000 0.992 536 D CA 1.537 55.513 54.000 -0.041 0.000 0.833 536 D CB -0.405 40.366 40.800 -0.049 0.000 0.954 536 D HN 0.426 nan 8.370 nan 0.000 0.455 537 A N 0.535 123.321 122.820 -0.056 0.000 1.902 537 A HA -0.100 4.223 4.320 0.005 0.000 0.217 537 A C 2.363 179.937 177.584 -0.016 0.000 1.181 537 A CA 0.854 52.861 52.037 -0.050 0.000 0.623 537 A CB -0.698 18.259 19.000 -0.072 0.000 0.818 537 A HN 0.223 nan 8.150 nan 0.000 0.443 538 L N -0.610 120.576 121.223 -0.061 0.000 2.217 538 L HA -0.087 4.256 4.340 0.005 0.000 0.211 538 L C 2.395 179.331 176.870 0.110 0.000 1.107 538 L CA 0.449 55.245 54.840 -0.073 0.000 0.783 538 L CB -0.476 41.422 42.059 -0.269 0.000 0.919 538 L HN 0.373 nan 8.230 nan 0.000 0.442 539 L N -0.234 121.027 121.223 0.063 0.000 2.046 539 L HA -0.246 4.097 4.340 0.005 0.000 0.208 539 L C 2.454 179.358 176.870 0.057 0.000 1.077 539 L CA 1.443 56.323 54.840 0.066 0.000 0.747 539 L CB -0.344 41.732 42.059 0.028 0.000 0.896 539 L HN 0.227 nan 8.230 nan 0.000 0.432 540 I N -1.174 119.418 120.570 0.037 0.000 2.202 540 I HA -0.246 3.927 4.170 0.005 0.000 0.242 540 I C 2.446 178.594 176.117 0.053 0.000 1.091 540 I CA 0.962 62.279 61.300 0.028 0.000 1.368 540 I CB -0.329 37.673 38.000 0.003 0.000 1.058 540 I HN -0.020 nan 8.210 nan 0.000 0.410 541 V N 1.574 121.546 119.914 0.097 0.000 2.287 541 V HA -0.327 3.796 4.120 0.005 0.000 0.248 541 V C 2.585 178.761 176.094 0.137 0.000 1.053 541 V CA 2.453 64.841 62.300 0.147 0.000 1.027 541 V CB -1.080 30.877 31.823 0.224 0.000 0.646 541 V HN 0.631 nan 8.190 nan 0.000 0.447 542 Q N 0.517 120.441 119.800 0.206 0.000 2.224 542 Q HA -0.216 4.127 4.340 0.005 0.000 0.203 542 Q C 2.308 178.278 176.000 -0.050 0.000 0.970 542 Q CA 1.635 57.451 55.803 0.021 0.000 0.865 542 Q CB -0.412 28.327 28.738 0.002 0.000 0.922 542 Q HN 0.596 nan 8.270 nan 0.000 0.445 543 R N 0.544 121.042 120.500 -0.003 0.000 2.066 543 R HA -0.106 4.236 4.340 0.005 0.000 0.232 543 R C 1.709 177.990 176.300 -0.031 0.000 1.131 543 R CA 1.458 57.550 56.100 -0.012 0.000 0.955 543 R CB 0.164 30.469 30.300 0.007 0.000 0.851 543 R HN 0.257 nan 8.270 nan 0.000 0.432 544 E N 0.212 120.388 120.200 -0.040 0.000 2.158 544 E HA -0.036 4.317 4.350 0.005 0.000 0.191 544 E C 0.241 176.734 176.600 -0.178 0.000 0.982 544 E CA 0.698 57.069 56.400 -0.047 0.000 0.823 544 E CB 0.334 30.026 29.700 -0.013 0.000 0.766 544 E HN 0.158 nan 8.360 nan 0.000 0.468 545 R N 0.820 121.109 120.500 -0.352 0.000 2.681 545 R HA 0.195 4.538 4.340 0.005 0.000 0.277 545 R C -2.109 173.665 176.300 -0.878 0.000 1.563 545 R CA -1.510 54.025 56.100 -0.942 0.000 1.673 545 R CB 0.785 30.642 30.300 -0.738 0.000 1.258 545 R HN 0.002 nan 8.270 nan 0.000 0.650 546 P HA -0.081 nan 4.420 nan 0.000 0.237 546 P C 0.644 177.862 177.300 -0.135 0.000 1.178 546 P CA 0.522 63.488 63.100 -0.223 0.000 0.766 546 P CB -0.021 31.671 31.700 -0.015 0.000 0.876 547 W N -0.871 120.385 121.300 -0.074 0.000 3.290 547 W HA 0.356 5.019 4.660 0.005 0.000 0.287 547 W C -0.276 176.163 176.519 -0.132 0.000 1.288 547 W CA -0.329 56.962 57.345 -0.091 0.000 1.725 547 W CB -0.907 28.524 29.460 -0.049 0.000 1.103 547 W HN -0.397 nan 8.180 nan 0.000 0.670 548 V N 3.484 123.143 119.914 -0.425 0.000 2.432 548 V HA 0.185 4.308 4.120 0.005 0.000 0.275 548 V C 0.439 176.260 176.094 -0.455 0.000 1.043 548 V CA -1.050 61.060 62.300 -0.317 0.000 0.925 548 V CB 0.707 32.380 31.823 -0.250 0.000 0.985 548 V HN -0.021 nan 8.190 nan 0.000 0.466 549 K N 4.686 124.803 120.400 -0.472 0.000 2.154 549 K HA 0.569 4.892 4.320 0.005 0.000 0.264 549 K C -0.885 175.575 176.600 -0.233 0.000 1.008 549 K CA -0.100 55.800 56.287 -0.645 0.000 0.937 549 K CB 1.084 32.856 32.500 -1.213 0.000 1.002 549 K HN 0.501 nan 8.250 nan 0.000 0.469 550 F N 0.509 120.425 119.950 -0.058 0.000 2.467 550 F HA 0.223 4.753 4.527 0.005 0.000 0.336 550 F C 0.517 176.423 175.800 0.176 0.000 1.123 550 F CA -0.996 57.060 58.000 0.093 0.000 0.964 550 F CB 2.124 41.220 39.000 0.161 0.000 1.136 550 F HN 0.415 nan 8.300 nan 0.000 0.447 551 S N 3.632 119.501 115.700 0.283 0.000 2.537 551 S HA 0.724 5.197 4.470 0.005 0.000 0.301 551 S C -1.217 173.321 174.600 -0.103 0.000 1.092 551 S CA -0.427 57.916 58.200 0.240 0.000 1.048 551 S CB 0.761 64.090 63.200 0.216 0.000 1.053 551 S HN 0.416 nan 8.310 nan 0.000 0.501 552 F N 1.976 122.123 119.950 0.328 0.000 2.460 552 F HA 0.399 4.929 4.527 0.005 0.000 0.341 552 F C 0.476 176.418 175.800 0.236 0.000 1.130 552 F CA -0.542 57.632 58.000 0.290 0.000 0.962 552 F CB 2.281 41.431 39.000 0.251 0.000 1.171 552 F HN 0.378 nan 8.300 nan 0.000 0.436 553 T N 5.473 120.229 114.554 0.337 0.000 2.779 553 T HA 0.791 5.143 4.350 0.005 0.000 0.280 553 T C -0.552 174.277 174.700 0.215 0.000 0.987 553 T CA -0.490 61.770 62.100 0.268 0.000 0.966 553 T CB 0.715 69.747 68.868 0.274 0.000 0.933 553 T HN 0.353 nan 8.240 nan 0.000 0.442 554 L N 4.237 125.573 121.223 0.188 0.000 2.424 554 L HA 0.500 4.843 4.340 0.005 0.000 0.258 554 L C -2.607 174.339 176.870 0.127 0.000 0.995 554 L CA -2.771 52.166 54.840 0.161 0.000 0.821 554 L CB 2.590 44.763 42.059 0.190 0.000 1.383 554 L HN 0.339 nan 8.230 nan 0.000 0.410 555 P HA 0.123 nan 4.420 nan 0.000 0.267 555 P C -0.992 176.390 177.300 0.138 0.000 1.200 555 P CA -0.105 63.059 63.100 0.107 0.000 0.772 555 P CB 0.893 32.650 31.700 0.095 0.000 0.855 556 S N 0.342 116.147 115.700 0.175 0.000 2.607 556 S HA 0.718 5.191 4.470 0.005 0.000 0.273 556 S C -1.796 172.961 174.600 0.261 0.000 1.148 556 S CA -0.721 57.591 58.200 0.186 0.000 0.833 556 S CB 2.158 65.461 63.200 0.171 0.000 1.130 556 S HN 0.471 nan 8.310 nan 0.000 0.470 557 D N 0.170 120.644 120.400 0.124 0.000 2.927 557 D HA 0.370 5.013 4.640 0.005 0.000 0.219 557 D C -2.412 173.793 176.300 -0.159 0.000 1.248 557 D CA -1.795 52.193 54.000 -0.021 0.000 0.861 557 D CB 2.481 43.397 40.800 0.193 0.000 1.677 557 D HN 0.304 nan 8.370 nan 0.000 0.511 558 P HA 0.073 nan 4.420 nan 0.000 0.233 558 P C 1.079 178.373 177.300 -0.011 0.000 1.167 558 P CA 0.441 63.387 63.100 -0.256 0.000 0.770 558 P CB 0.278 31.712 31.700 -0.443 0.000 0.837 559 G N 0.423 109.312 108.800 0.148 0.000 2.683 559 G HA2 0.015 3.978 3.960 0.005 0.000 0.213 559 G HA3 0.015 3.978 3.960 0.005 0.000 0.213 559 G C 1.381 176.314 174.900 0.055 0.000 1.142 559 G CA 0.287 45.476 45.100 0.149 0.000 0.793 559 G HN 0.448 nan 8.290 nan 0.000 0.534 560 I N -4.874 115.719 120.570 0.038 0.000 4.916 560 I HA 0.479 4.652 4.170 0.005 0.000 0.335 560 I C 1.205 177.305 176.117 -0.029 0.000 1.274 560 I CA 0.360 61.663 61.300 0.005 0.000 1.365 560 I CB 0.515 38.526 38.000 0.019 0.000 1.395 560 I HN 0.254 nan 8.210 nan 0.000 0.485 561 G N 3.321 112.115 108.800 -0.011 0.000 2.509 561 G HA2 -0.221 3.742 3.960 0.005 0.000 0.256 561 G HA3 -0.221 3.742 3.960 0.005 0.000 0.256 561 G C -0.265 174.644 174.900 0.014 0.000 1.152 561 G CA 0.054 45.146 45.100 -0.013 0.000 0.951 561 G HN 0.325 nan 8.290 nan 0.000 0.559 562 L N 1.394 122.611 121.223 -0.010 0.000 2.467 562 L HA 0.516 4.858 4.340 0.005 0.000 0.270 562 L C 1.580 178.485 176.870 0.059 0.000 1.205 562 L CA 0.119 54.991 54.840 0.054 0.000 0.828 562 L CB 0.621 42.737 42.059 0.095 0.000 1.101 562 L HN 1.072 nan 8.230 nan 0.000 0.479 563 A N 2.098 124.979 122.820 0.102 0.000 3.770 563 A HA 0.417 4.740 4.320 0.005 0.000 0.186 563 A C 1.673 179.332 177.584 0.125 0.000 1.796 563 A CA 0.508 52.605 52.037 0.099 0.000 1.822 563 A CB -1.294 17.762 19.000 0.093 0.000 1.392 563 A HN 0.800 nan 8.150 nan 0.000 0.461 564 G N -0.702 108.158 108.800 0.099 0.000 2.462 564 G HA2 0.039 4.002 3.960 0.005 0.000 0.220 564 G HA3 0.039 4.002 3.960 0.005 0.000 0.220 564 G C 1.344 176.303 174.900 0.098 0.000 1.121 564 G CA 1.396 46.548 45.100 0.087 0.000 0.758 564 G HN 1.051 nan 8.290 nan 0.000 0.559 565 G N -0.236 108.635 108.800 0.118 0.000 2.479 565 G HA2 -0.295 3.668 3.960 0.005 0.000 0.220 565 G HA3 -0.295 3.668 3.960 0.005 0.000 0.220 565 G C 1.544 176.533 174.900 0.150 0.000 1.115 565 G CA 0.974 46.150 45.100 0.127 0.000 0.757 565 G HN 0.409 nan 8.290 nan 0.000 0.560 566 Y N 2.143 122.454 120.300 0.018 0.000 2.207 566 Y HA -0.072 4.480 4.550 0.005 0.000 0.287 566 Y C 2.634 178.511 175.900 -0.039 0.000 1.156 566 Y CA 1.007 59.104 58.100 -0.006 0.000 1.182 566 Y CB -0.647 37.813 38.460 0.000 0.000 0.979 566 Y HN 0.114 nan 8.280 nan 0.000 0.521 567 G N 0.034 108.793 108.800 -0.068 0.000 2.443 567 G HA2 -0.211 3.752 3.960 0.005 0.000 0.219 567 G HA3 -0.211 3.752 3.960 0.005 0.000 0.219 567 G C 1.785 176.584 174.900 -0.168 0.000 1.131 567 G CA 1.050 46.045 45.100 -0.175 0.000 0.775 567 G HN 0.487 nan 8.290 nan 0.000 0.547 568 I N 0.892 121.399 120.570 -0.104 0.000 2.202 568 I HA -0.135 4.038 4.170 0.005 0.000 0.242 568 I C 2.463 178.428 176.117 -0.253 0.000 1.091 568 I CA 0.594 61.813 61.300 -0.134 0.000 1.368 568 I CB -0.172 37.793 38.000 -0.059 0.000 1.058 568 I HN 0.056 nan 8.210 nan 0.000 0.410 569 I N 0.821 121.245 120.570 -0.243 0.000 2.226 569 I HA -0.230 3.943 4.170 0.005 0.000 0.245 569 I C 2.432 178.375 176.117 -0.290 0.000 1.100 569 I CA 1.601 62.734 61.300 -0.277 0.000 1.374 569 I CB -1.419 36.530 38.000 -0.085 0.000 1.057 569 I HN 0.335 nan 8.210 nan 0.000 0.413 570 E N 0.569 120.541 120.200 -0.380 0.000 2.085 570 E HA -0.193 4.160 4.350 0.005 0.000 0.194 570 E C 2.125 178.562 176.600 -0.272 0.000 0.994 570 E CA 2.039 58.201 56.400 -0.397 0.000 0.801 570 E CB -0.148 29.262 29.700 -0.483 0.000 0.743 570 E HN 0.465 nan 8.360 nan 0.000 0.453 571 T N 1.056 115.472 114.554 -0.228 0.000 2.737 571 T HA -0.139 4.214 4.350 0.005 0.000 0.265 571 T C 1.818 176.431 174.700 -0.145 0.000 1.038 571 T CA 1.034 63.035 62.100 -0.166 0.000 1.144 571 T CB -0.046 68.739 68.868 -0.138 0.000 0.866 571 T HN 0.073 nan 8.240 nan 0.000 0.434 572 M N 1.392 120.885 119.600 -0.178 0.000 2.080 572 M HA -0.005 4.478 4.480 0.005 0.000 0.260 572 M C 2.815 179.081 176.300 -0.057 0.000 1.068 572 M CA 1.561 56.787 55.300 -0.124 0.000 1.109 572 M CB -1.633 30.830 32.600 -0.229 0.000 1.342 572 M HN 0.322 nan 8.290 nan 0.000 0.405 573 A N -0.053 122.710 122.820 -0.095 0.000 1.902 573 A HA -0.194 4.129 4.320 0.005 0.000 0.217 573 A C 2.307 179.841 177.584 -0.083 0.000 1.181 573 A CA 2.075 54.066 52.037 -0.075 0.000 0.623 573 A CB -0.564 18.232 19.000 -0.340 0.000 0.818 573 A HN 0.374 nan 8.150 nan 0.000 0.443 574 K N 0.287 120.613 120.400 -0.122 0.000 2.097 574 K HA -0.048 4.275 4.320 0.005 0.000 0.205 574 K C 1.673 178.239 176.600 -0.057 0.000 1.050 574 K CA 1.648 57.877 56.287 -0.097 0.000 0.938 574 K CB -0.134 32.299 32.500 -0.112 0.000 0.718 574 K HN 0.455 nan 8.250 nan 0.000 0.442 575 K N -1.301 119.070 120.400 -0.048 0.000 2.426 575 K HA 0.125 4.448 4.320 0.005 0.000 0.193 575 K C 0.465 177.065 176.600 -0.000 0.000 1.028 575 K CA 0.647 56.918 56.287 -0.027 0.000 1.047 575 K CB 0.436 32.917 32.500 -0.032 0.000 0.821 575 K HN 0.387 nan 8.250 nan 0.000 0.513 576 G N 1.691 110.500 108.800 0.015 0.000 2.149 576 G HA2 -0.212 3.751 3.960 0.005 0.000 0.235 576 G HA3 -0.212 3.751 3.960 0.005 0.000 0.235 576 G C 0.022 174.961 174.900 0.065 0.000 1.018 576 G CA -0.143 44.981 45.100 0.040 0.000 0.728 576 G HN 0.100 nan 8.290 nan 0.000 0.508 577 V N 2.044 122.009 119.914 0.086 0.000 2.530 577 V HA 0.374 4.497 4.120 0.005 0.000 0.282 577 V C 1.460 177.673 176.094 0.197 0.000 1.048 577 V CA -0.247 62.150 62.300 0.162 0.000 0.997 577 V CB 1.037 32.966 31.823 0.177 0.000 0.987 577 V HN 0.686 nan 8.190 nan 0.000 0.477 578 R N 3.784 124.396 120.500 0.187 0.000 2.585 578 R HA 0.302 4.645 4.340 0.005 0.000 0.275 578 R C -1.122 175.363 176.300 0.310 0.000 1.018 578 R CA -0.295 55.882 56.100 0.127 0.000 1.072 578 R CB 0.223 30.472 30.300 -0.084 0.000 0.953 578 R HN 0.358 nan 8.270 nan 0.000 0.419 579 V N 3.648 123.706 119.914 0.240 0.000 2.340 579 V HA 0.078 4.201 4.120 0.005 0.000 0.277 579 V C 0.014 176.249 176.094 0.234 0.000 1.017 579 V CA -0.524 61.994 62.300 0.364 0.000 0.820 579 V CB 1.261 33.251 31.823 0.277 0.000 1.028 579 V HN 0.906 nan 8.190 nan 0.000 0.436 580 D N 3.118 123.683 120.400 0.275 0.000 2.271 580 D HA 0.062 4.705 4.640 0.005 0.000 0.206 580 D C 0.947 177.413 176.300 0.277 0.000 0.967 580 D CA 0.568 54.678 54.000 0.182 0.000 0.867 580 D CB 1.018 41.862 40.800 0.073 0.000 0.960 580 D HN 0.435 nan 8.370 nan 0.000 0.509 581 R N 0.356 121.086 120.500 0.383 0.000 2.535 581 R HA 0.368 4.711 4.340 0.005 0.000 0.274 581 R C -2.160 174.382 176.300 0.404 0.000 1.090 581 R CA -0.376 55.944 56.100 0.367 0.000 0.930 581 R CB 1.916 32.464 30.300 0.413 0.000 1.223 581 R HN -0.271 nan 8.270 nan 0.000 0.441 582 V N 3.980 124.088 119.914 0.323 0.000 2.407 582 V HA 0.370 4.493 4.120 0.005 0.000 0.291 582 V C -0.799 175.458 176.094 0.272 0.000 1.018 582 V CA -0.827 61.669 62.300 0.325 0.000 0.842 582 V CB 1.509 33.496 31.823 0.273 0.000 0.996 582 V HN 0.734 nan 8.190 nan 0.000 0.426 583 N N 6.668 125.532 118.700 0.274 0.000 2.804 583 N HA 0.394 5.137 4.740 0.005 0.000 0.251 583 N C -2.722 172.918 175.510 0.217 0.000 1.250 583 N CA -1.750 51.441 53.050 0.236 0.000 0.820 583 N CB 1.803 40.438 38.487 0.246 0.000 1.156 583 N HN 0.321 nan 8.380 nan 0.000 0.512 584 P HA 0.036 nan 4.420 nan 0.000 0.268 584 P C -0.355 177.032 177.300 0.145 0.000 1.204 584 P CA 0.168 63.369 63.100 0.167 0.000 0.768 584 P CB 0.695 32.490 31.700 0.158 0.000 0.842 585 M N 2.820 122.491 119.600 0.118 0.000 2.201 585 M HA 0.103 4.586 4.480 0.005 0.000 0.345 585 M C 0.673 177.014 176.300 0.069 0.000 1.352 585 M CA 0.020 55.359 55.300 0.065 0.000 1.218 585 M CB 0.077 32.682 32.600 0.009 0.000 1.512 585 M HN 0.294 nan 8.290 nan 0.000 0.447 586 T N 2.937 117.523 114.554 0.052 0.000 3.945 586 T HA 0.561 4.914 4.350 0.005 0.000 0.306 586 T C -0.224 174.385 174.700 -0.152 0.000 1.475 586 T CA -0.631 61.534 62.100 0.107 0.000 1.177 586 T CB -0.681 68.254 68.868 0.113 0.000 1.272 586 T HN 0.781 nan 8.240 nan 0.000 0.930 587 M N -0.839 118.519 119.600 -0.405 0.000 2.732 587 M HA 0.552 5.035 4.480 0.005 0.000 0.272 587 M C -1.647 174.219 176.300 -0.723 0.000 1.203 587 M CA -0.752 54.193 55.300 -0.592 0.000 0.841 587 M CB 1.336 33.756 32.600 -0.300 0.000 1.685 587 M HN 0.001 nan 8.290 nan 0.000 0.492 588 D N 0.963 120.992 120.400 -0.618 0.000 2.705 588 D HA -0.180 4.463 4.640 0.005 0.000 0.240 588 D C -0.158 176.091 176.300 -0.085 0.000 1.137 588 D CA 1.303 55.104 54.000 -0.331 0.000 0.677 588 D CB -1.482 39.282 40.800 -0.059 0.000 1.049 588 D HN 0.828 nan 8.370 nan 0.000 0.427 589 Y N -1.612 118.677 120.300 -0.018 0.000 2.420 589 Y HA -0.087 4.466 4.550 0.005 0.000 0.292 589 Y C 1.660 177.678 175.900 0.195 0.000 1.119 589 Y CA 0.425 58.538 58.100 0.021 0.000 1.229 589 Y CB 0.039 38.324 38.460 -0.292 0.000 1.026 589 Y HN 0.177 nan 8.280 nan 0.000 0.554 590 Y N -3.181 117.154 120.300 0.059 0.000 3.035 590 Y HA -0.396 4.156 4.550 0.003 0.000 0.474 590 Y C 1.604 177.595 175.900 0.152 0.000 1.222 590 Y CA 1.188 59.345 58.100 0.095 0.000 2.575 590 Y CB -1.922 36.614 38.460 0.127 0.000 0.874 590 Y HN 0.535 nan 8.280 nan 0.000 0.516 591 W N 0.339 121.775 121.300 0.226 0.000 3.211 591 W HA 0.597 5.259 4.660 0.003 0.000 0.292 591 W C 0.249 176.833 176.519 0.108 0.000 1.268 591 W CA 1.240 58.669 57.345 0.139 0.000 1.702 591 W CB 0.374 29.898 29.460 0.108 0.000 1.092 591 W HN 0.153 nan 8.180 nan 0.000 0.643 592 T N 2.222 116.488 114.554 -0.481 0.000 2.889 592 T HA 0.402 4.755 4.350 0.005 0.000 0.315 592 T C -2.884 171.690 174.700 -0.210 0.000 1.291 592 T CA -1.281 60.521 62.100 -0.495 0.000 1.028 592 T CB 2.177 70.358 68.868 -1.145 0.000 1.235 592 T HN -0.382 nan 8.240 nan 0.000 0.491 593 P HA 0.339 nan 4.420 nan 0.000 0.277 593 P C -0.725 176.610 177.300 0.059 0.000 1.240 593 P CA -0.403 62.671 63.100 -0.044 0.000 0.798 593 P CB 0.562 32.238 31.700 -0.039 0.000 0.979 594 S N 2.114 117.805 115.700 -0.016 0.000 3.530 594 S HA 0.155 4.628 4.470 0.005 0.000 0.279 594 S C 0.505 175.256 174.600 0.250 0.000 1.280 594 S CA -0.255 57.965 58.200 0.032 0.000 0.946 594 S CB -1.356 61.747 63.200 -0.161 0.000 1.501 594 S HN 0.532 nan 8.310 nan 0.000 0.498 595 N N 0.973 119.820 118.700 0.244 0.000 2.966 595 N HA 0.650 5.393 4.740 0.005 0.000 0.314 595 N C 0.800 176.420 175.510 0.184 0.000 1.397 595 N CA -0.675 52.458 53.050 0.138 0.000 0.776 595 N CB 0.095 38.579 38.487 -0.004 0.000 1.576 595 N HN 0.104 nan 8.380 nan 0.000 0.592 596 A N -0.495 122.316 122.820 -0.015 0.000 1.930 596 A HA -0.148 4.175 4.320 0.005 0.000 0.217 596 A C 1.869 179.420 177.584 -0.056 0.000 1.175 596 A CA 1.698 53.741 52.037 0.010 0.000 0.627 596 A CB -1.094 17.844 19.000 -0.103 0.000 0.815 596 A HN 0.870 nan 8.150 nan 0.000 0.443 597 E N -0.020 120.140 120.200 -0.067 0.000 2.085 597 E HA -0.238 4.115 4.350 0.005 0.000 0.194 597 E C 1.630 178.167 176.600 -0.105 0.000 0.994 597 E CA 1.478 57.821 56.400 -0.095 0.000 0.801 597 E CB -0.133 29.527 29.700 -0.067 0.000 0.743 597 E HN 0.546 nan 8.360 nan 0.000 0.453 598 N N 0.083 118.751 118.700 -0.053 0.000 2.270 598 N HA -0.064 4.679 4.740 0.005 0.000 0.181 598 N C 1.523 176.997 175.510 -0.061 0.000 1.016 598 N CA 1.064 54.061 53.050 -0.088 0.000 0.870 598 N CB -0.232 38.210 38.487 -0.075 0.000 0.979 598 N HN 0.246 nan 8.380 nan 0.000 0.431 599 A N 1.019 123.856 122.820 0.029 0.000 1.933 599 A HA -0.041 4.282 4.320 0.005 0.000 0.218 599 A C 2.275 179.730 177.584 -0.216 0.000 1.175 599 A CA 0.816 52.854 52.037 0.002 0.000 0.628 599 A CB -0.560 18.491 19.000 0.086 0.000 0.814 599 A HN 0.196 nan 8.150 nan 0.000 0.444 600 I N -0.560 119.776 120.570 -0.390 0.000 2.252 600 I HA -0.258 3.914 4.170 0.005 0.000 0.245 600 I C 2.451 178.346 176.117 -0.369 0.000 1.102 600 I CA 1.446 62.312 61.300 -0.724 0.000 1.385 600 I CB -0.219 37.249 38.000 -0.887 0.000 1.064 600 I HN 0.273 nan 8.210 nan 0.000 0.414 601 K N 0.306 120.579 120.400 -0.212 0.000 2.057 601 K HA -0.148 4.175 4.320 0.005 0.000 0.207 601 K C 2.098 178.659 176.600 -0.066 0.000 1.049 601 K CA 1.334 57.557 56.287 -0.107 0.000 0.931 601 K CB -0.265 32.175 32.500 -0.101 0.000 0.714 601 K HN 0.135 nan 8.250 nan 0.000 0.440 602 V N 1.468 121.332 119.914 -0.085 0.000 2.287 602 V HA -0.305 3.818 4.120 0.005 0.000 0.248 602 V C 2.381 178.506 176.094 0.051 0.000 1.053 602 V CA 2.126 64.415 62.300 -0.019 0.000 1.027 602 V CB -0.760 31.071 31.823 0.014 0.000 0.646 602 V HN 0.393 nan 8.190 nan 0.000 0.447 603 A N -0.360 122.479 122.820 0.031 0.000 1.908 603 A HA -0.288 4.034 4.320 0.005 0.000 0.218 603 A C 2.152 179.980 177.584 0.406 0.000 1.181 603 A CA 2.147 54.317 52.037 0.222 0.000 0.627 603 A CB -0.536 18.502 19.000 0.062 0.000 0.818 603 A HN 0.658 nan 8.150 nan 0.000 0.445 604 E N -0.184 120.191 120.200 0.291 0.000 2.110 604 E HA -0.170 4.183 4.350 0.005 0.000 0.193 604 E C 1.755 178.482 176.600 0.210 0.000 0.988 604 E CA 1.141 57.729 56.400 0.313 0.000 0.804 604 E CB -0.189 29.628 29.700 0.195 0.000 0.745 604 E HN 0.567 nan 8.360 nan 0.000 0.458 605 N N 0.330 119.104 118.700 0.123 0.000 2.188 605 N HA -0.102 4.641 4.740 0.005 0.000 0.184 605 N C 1.886 177.417 175.510 0.035 0.000 1.018 605 N CA 0.756 53.841 53.050 0.059 0.000 0.858 605 N CB -0.257 38.238 38.487 0.013 0.000 0.989 605 N HN 0.008 nan 8.380 nan 0.000 0.426 606 V N 1.037 120.999 119.914 0.079 0.000 2.427 606 V HA -0.170 3.953 4.120 0.005 0.000 0.248 606 V C 1.954 178.082 176.094 0.057 0.000 1.051 606 V CA 1.038 63.372 62.300 0.056 0.000 1.048 606 V CB -0.693 31.207 31.823 0.128 0.000 0.666 606 V HN 0.154 nan 8.190 nan 0.000 0.456 607 F N 1.658 121.566 119.950 -0.070 0.000 2.065 607 F HA -0.294 4.236 4.527 0.005 0.000 0.298 607 F C 2.652 178.355 175.800 -0.161 0.000 1.112 607 F CA 2.439 60.283 58.000 -0.260 0.000 1.212 607 F CB -0.167 38.488 39.000 -0.575 0.000 0.975 607 F HN 0.018 nan 8.300 nan 0.000 0.476 608 R N 0.540 121.133 120.500 0.155 0.000 2.091 608 R HA -0.188 4.154 4.340 0.005 0.000 0.238 608 R C 2.223 178.490 176.300 -0.055 0.000 1.136 608 R CA 2.111 58.250 56.100 0.065 0.000 0.959 608 R CB -0.685 29.668 30.300 0.087 0.000 0.856 608 R HN 0.464 nan 8.270 nan 0.000 0.437 609 Q N -0.192 119.538 119.800 -0.117 0.000 2.096 609 Q HA -0.135 4.208 4.340 0.005 0.000 0.204 609 Q C 2.142 178.169 176.000 0.045 0.000 0.982 609 Q CA 1.815 57.492 55.803 -0.210 0.000 0.850 609 Q CB -0.114 28.262 28.738 -0.603 0.000 0.901 609 Q HN 0.391 nan 8.270 nan 0.000 0.422 610 L N 0.260 121.478 121.223 -0.008 0.000 2.109 610 L HA -0.127 4.216 4.340 0.005 0.000 0.207 610 L C 2.316 179.184 176.870 -0.003 0.000 1.086 610 L CA 0.677 55.554 54.840 0.062 0.000 0.760 610 L CB -0.293 41.779 42.059 0.022 0.000 0.910 610 L HN 0.084 nan 8.230 nan 0.000 0.437 611 K N 0.070 120.354 120.400 -0.192 0.000 2.147 611 K HA -0.214 4.109 4.320 0.005 0.000 0.205 611 K C 2.087 178.654 176.600 -0.054 0.000 1.049 611 K CA 1.169 57.350 56.287 -0.176 0.000 0.936 611 K CB -0.058 32.288 32.500 -0.256 0.000 0.722 611 K HN 0.182 nan 8.250 nan 0.000 0.446 612 Q N 0.844 120.632 119.800 -0.020 0.000 2.172 612 Q HA 0.040 4.383 4.340 0.005 0.000 0.200 612 Q C 1.832 177.807 176.000 -0.042 0.000 0.964 612 Q CA 1.027 56.834 55.803 0.007 0.000 0.855 612 Q CB 0.030 28.809 28.738 0.069 0.000 0.918 612 Q HN 0.302 nan 8.270 nan 0.000 0.444 613 I N -1.311 119.201 120.570 -0.095 0.000 2.333 613 I HA -0.141 4.032 4.170 0.005 0.000 0.246 613 I C 0.093 175.951 176.117 -0.432 0.000 1.106 613 I CA 0.702 61.791 61.300 -0.351 0.000 1.411 613 I CB 0.176 37.822 38.000 -0.590 0.000 1.082 613 I HN 0.058 nan 8.210 nan 0.000 0.420 614 Y N 1.265 121.534 120.300 -0.050 0.000 2.747 614 Y HA 0.285 4.837 4.550 0.005 0.000 0.362 614 Y C -1.719 174.139 175.900 -0.070 0.000 1.026 614 Y CA -2.020 56.045 58.100 -0.058 0.000 1.135 614 Y CB -0.004 38.417 38.460 -0.064 0.000 1.175 614 Y HN 0.017 nan 8.280 nan 0.000 0.643 615 P HA -0.186 nan 4.420 nan 0.000 0.226 615 P C 1.090 178.406 177.300 0.026 0.000 1.153 615 P CA 1.299 64.410 63.100 0.019 0.000 0.777 615 P CB 0.467 32.171 31.700 0.007 0.000 0.794 616 E N 0.850 121.078 120.200 0.046 0.000 2.427 616 E HA -0.056 4.297 4.350 0.005 0.000 0.196 616 E C 0.292 176.906 176.600 0.023 0.000 1.028 616 E CA 0.480 56.901 56.400 0.035 0.000 0.864 616 E CB -0.360 29.364 29.700 0.041 0.000 0.813 616 E HN 0.234 nan 8.360 nan 0.000 0.514 617 K N 1.949 122.359 120.400 0.017 0.000 2.270 617 K HA 0.151 4.474 4.320 0.005 0.000 0.276 617 K C 0.414 177.001 176.600 -0.022 0.000 1.023 617 K CA -0.029 56.245 56.287 -0.022 0.000 0.955 617 K CB 1.056 33.513 32.500 -0.073 0.000 0.975 617 K HN 0.150 nan 8.250 nan 0.000 0.471 618 S N 1.300 117.000 115.700 -0.000 0.000 2.589 618 S HA 0.005 4.478 4.470 0.005 0.000 0.265 618 S C 0.519 175.147 174.600 0.046 0.000 1.342 618 S CA -0.492 57.730 58.200 0.036 0.000 1.005 618 S CB 0.717 63.950 63.200 0.056 0.000 0.909 618 S HN 0.499 nan 8.310 nan 0.000 0.555 619 D N 1.272 121.755 120.400 0.137 0.000 2.133 619 D HA -0.100 4.543 4.640 0.005 0.000 0.195 619 D C 1.823 178.292 176.300 0.283 0.000 0.997 619 D CA 1.809 55.977 54.000 0.281 0.000 0.840 619 D CB -0.416 40.594 40.800 0.351 0.000 0.947 619 D HN 0.750 nan 8.370 nan 0.000 0.452 620 E N 0.657 121.009 120.200 0.254 0.000 2.077 620 E HA -0.123 4.230 4.350 0.005 0.000 0.193 620 E C 2.025 178.750 176.600 0.209 0.000 0.989 620 E CA 0.813 57.381 56.400 0.279 0.000 0.800 620 E CB -0.128 29.685 29.700 0.188 0.000 0.746 620 E HN 0.411 nan 8.360 nan 0.000 0.452 621 E N 0.031 120.292 120.200 0.102 0.000 2.077 621 E HA -0.160 4.192 4.350 0.005 0.000 0.193 621 E C 1.897 178.503 176.600 0.009 0.000 0.989 621 E CA 0.710 57.132 56.400 0.036 0.000 0.800 621 E CB -0.027 29.660 29.700 -0.022 0.000 0.746 621 E HN 0.193 nan 8.360 nan 0.000 0.452 622 I N -0.125 120.407 120.570 -0.064 0.000 2.179 622 I HA -0.247 3.926 4.170 0.005 0.000 0.242 622 I C 2.028 178.165 176.117 0.033 0.000 1.088 622 I CA 1.400 62.580 61.300 -0.199 0.000 1.357 622 I CB -1.252 36.317 38.000 -0.718 0.000 1.051 622 I HN 0.322 nan 8.210 nan 0.000 0.409 623 W N 1.281 122.738 121.300 0.261 0.000 2.342 623 W HA -0.273 4.389 4.660 0.004 0.000 0.297 623 W C 2.662 179.292 176.519 0.184 0.000 1.213 623 W CA 0.719 58.238 57.345 0.291 0.000 1.251 623 W CB -0.268 29.362 29.460 0.284 0.000 1.136 623 W HN 0.030 nan 8.180 nan 0.000 0.526 624 K N 0.615 121.221 120.400 0.343 0.000 2.147 624 K HA -0.148 4.175 4.320 0.005 0.000 0.205 624 K C 1.743 178.433 176.600 0.150 0.000 1.049 624 K CA 1.564 57.962 56.287 0.186 0.000 0.936 624 K CB -0.522 32.032 32.500 0.090 0.000 0.722 624 K HN 0.113 nan 8.250 nan 0.000 0.446 625 M N -0.085 119.602 119.600 0.144 0.000 2.394 625 M HA 0.025 4.508 4.480 0.005 0.000 0.264 625 M C 0.155 176.572 176.300 0.195 0.000 1.073 625 M CA 0.646 56.026 55.300 0.133 0.000 1.111 625 M CB 0.018 32.658 32.600 0.067 0.000 1.401 625 M HN -0.019 nan 8.290 nan 0.000 0.448 626 I N 0.301 121.026 120.570 0.257 0.000 2.428 626 I HA 0.306 4.479 4.170 0.005 0.000 0.289 626 I C 0.580 176.838 176.117 0.235 0.000 1.019 626 I CA -0.564 60.913 61.300 0.296 0.000 1.351 626 I CB 1.292 39.564 38.000 0.453 0.000 1.412 626 I HN 0.006 nan 8.210 nan 0.000 0.513 627 G N 6.220 115.134 108.800 0.190 0.000 2.533 627 G HA2 0.792 4.755 3.960 0.005 0.000 0.304 627 G HA3 0.792 4.755 3.960 0.005 0.000 0.304 627 G C -1.261 173.729 174.900 0.150 0.000 1.263 627 G CA -0.609 44.555 45.100 0.107 0.000 0.964 627 G HN 0.421 nan 8.290 nan 0.000 0.479 628 L N 0.314 121.607 121.223 0.117 0.000 2.386 628 L HA 0.582 4.925 4.340 0.005 0.000 0.271 628 L C -0.475 176.503 176.870 0.179 0.000 0.993 628 L CA -0.737 54.187 54.840 0.141 0.000 0.819 628 L CB 2.773 44.898 42.059 0.110 0.000 1.294 628 L HN 0.408 nan 8.230 nan 0.000 0.414 629 T N 2.622 117.278 114.554 0.170 0.000 2.991 629 T HA 0.379 4.732 4.350 0.005 0.000 0.347 629 T C -2.608 172.134 174.700 0.070 0.000 1.122 629 T CA -1.178 61.041 62.100 0.198 0.000 1.062 629 T CB 1.456 70.476 68.868 0.253 0.000 1.043 629 T HN 0.213 nan 8.240 nan 0.000 0.491 630 P HA 0.380 nan 4.420 nan 0.000 0.278 630 P C -0.513 176.669 177.300 -0.197 0.000 1.266 630 P CA -0.933 61.967 63.100 -0.332 0.000 0.807 630 P CB 0.691 31.755 31.700 -1.060 0.000 1.094 631 M N 2.325 121.768 119.600 -0.261 0.000 2.088 631 M HA 0.344 4.827 4.480 0.005 0.000 0.346 631 M C -0.164 175.997 176.300 -0.231 0.000 1.111 631 M CA -0.952 54.273 55.300 -0.124 0.000 1.017 631 M CB -0.052 32.494 32.600 -0.091 0.000 1.568 631 M HN 0.213 nan 8.290 nan 0.000 0.445 632 I N 3.061 123.422 120.570 -0.348 0.000 2.696 632 I HA 0.680 4.853 4.170 0.005 0.000 0.284 632 I C 0.863 176.699 176.117 -0.468 0.000 1.129 632 I CA 0.131 61.076 61.300 -0.591 0.000 1.410 632 I CB 0.083 37.282 38.000 -1.335 0.000 1.399 632 I HN 0.933 nan 8.210 nan 0.000 0.579 633 G N 4.289 112.854 108.800 -0.393 0.000 2.574 633 G HA2 -0.228 3.735 3.960 0.005 0.000 0.286 633 G HA3 -0.228 3.735 3.960 0.005 0.000 0.286 633 G C -0.050 174.813 174.900 -0.060 0.000 1.212 633 G CA -0.046 44.950 45.100 -0.175 0.000 0.979 633 G HN 0.910 nan 8.290 nan 0.000 0.557 634 V N 2.194 122.074 119.914 -0.057 0.000 2.529 634 V HA 0.311 4.434 4.120 0.005 0.000 0.292 634 V C 0.754 176.806 176.094 -0.069 0.000 1.028 634 V CA 0.247 62.522 62.300 -0.042 0.000 1.074 634 V CB 0.819 32.629 31.823 -0.021 0.000 0.958 634 V HN 0.650 nan 8.190 nan 0.000 0.481 635 N N 2.853 121.499 118.700 -0.090 0.000 2.458 635 N HA 0.256 4.999 4.740 0.005 0.000 0.271 635 N C 0.948 176.370 175.510 -0.147 0.000 1.210 635 N CA -0.650 52.320 53.050 -0.134 0.000 0.978 635 N CB 0.523 38.892 38.487 -0.197 0.000 1.206 635 N HN 0.581 nan 8.380 nan 0.000 0.536 636 D N -0.279 120.030 120.400 -0.153 0.000 2.218 636 D HA -0.155 4.488 4.640 0.005 0.000 0.204 636 D C 0.340 176.521 176.300 -0.198 0.000 0.976 636 D CA 1.111 55.051 54.000 -0.101 0.000 0.853 636 D CB -0.052 40.749 40.800 0.002 0.000 0.939 636 D HN 0.632 nan 8.370 nan 0.000 0.481 637 D N 0.256 120.348 120.400 -0.513 0.000 2.336 637 D HA -0.092 4.551 4.640 0.005 0.000 0.229 637 D C 0.668 176.779 176.300 -0.315 0.000 1.061 637 D CA 0.188 53.751 54.000 -0.729 0.000 0.875 637 D CB 0.188 40.136 40.800 -1.421 0.000 0.904 637 D HN -0.124 nan 8.370 nan 0.000 0.525 638 K N -0.808 119.473 120.400 -0.200 0.000 3.553 638 K HA -0.162 4.161 4.320 0.005 0.000 0.303 638 K C 0.377 176.919 176.600 -0.096 0.000 1.327 638 K CA 1.045 57.267 56.287 -0.108 0.000 0.983 638 K CB -2.859 29.603 32.500 -0.063 0.000 1.275 638 K HN 0.558 nan 8.250 nan 0.000 0.453 639 S N 0.196 115.816 115.700 -0.134 0.000 2.589 639 S HA 0.468 4.941 4.470 0.005 0.000 0.265 639 S C 0.528 175.093 174.600 -0.057 0.000 1.342 639 S CA -0.463 57.682 58.200 -0.091 0.000 1.005 639 S CB 1.940 65.075 63.200 -0.108 0.000 0.909 639 S HN 0.074 nan 8.310 nan 0.000 0.555 640 V N 1.990 121.894 119.914 -0.016 0.000 2.483 640 V HA 0.389 4.512 4.120 0.005 0.000 0.297 640 V C -0.867 175.276 176.094 0.081 0.000 1.027 640 V CA -0.684 61.630 62.300 0.024 0.000 0.855 640 V CB 1.096 32.929 31.823 0.016 0.000 0.995 640 V HN 0.871 nan 8.190 nan 0.000 0.424 641 F N 5.559 125.497 119.950 -0.021 0.000 2.405 641 F HA 0.459 4.988 4.527 0.004 0.000 0.358 641 F C 1.126 177.034 175.800 0.180 0.000 1.151 641 F CA -0.205 57.824 58.000 0.049 0.000 1.161 641 F CB 0.623 39.641 39.000 0.030 0.000 1.245 641 F HN 0.690 nan 8.300 nan 0.000 0.545 642 T N 2.543 117.027 114.554 -0.117 0.000 2.788 642 T HA 0.150 4.503 4.350 0.005 0.000 0.280 642 T C 1.103 175.780 174.700 -0.038 0.000 0.984 642 T CA -0.768 61.357 62.100 0.042 0.000 0.972 642 T CB 1.226 70.052 68.868 -0.070 0.000 1.039 642 T HN 0.620 nan 8.240 nan 0.000 0.530 643 L N 0.344 121.459 121.223 -0.180 0.000 2.131 643 L HA 0.042 4.385 4.340 0.005 0.000 0.210 643 L C 2.712 179.365 176.870 -0.362 0.000 1.092 643 L CA 1.877 56.344 54.840 -0.620 0.000 0.759 643 L CB -0.993 40.723 42.059 -0.572 0.000 0.903 643 L HN 0.964 nan 8.230 nan 0.000 0.435 644 E N -0.875 119.177 120.200 -0.246 0.000 2.077 644 E HA -0.236 4.117 4.350 0.005 0.000 0.193 644 E C 1.603 178.053 176.600 -0.251 0.000 0.989 644 E CA 1.338 57.617 56.400 -0.202 0.000 0.800 644 E CB -0.003 29.609 29.700 -0.146 0.000 0.746 644 E HN 0.544 nan 8.360 nan 0.000 0.452 645 D N 0.321 120.495 120.400 -0.377 0.000 2.123 645 D HA -0.174 4.469 4.640 0.005 0.000 0.196 645 D C 1.855 177.858 176.300 -0.495 0.000 0.992 645 D CA 1.309 54.963 54.000 -0.576 0.000 0.833 645 D CB -0.242 39.875 40.800 -1.138 0.000 0.954 645 D HN 0.286 nan 8.370 nan 0.000 0.455 646 A N 0.903 123.493 122.820 -0.383 0.000 1.883 646 A HA -0.265 4.058 4.320 0.005 0.000 0.217 646 A C 2.198 179.675 177.584 -0.178 0.000 1.186 646 A CA 2.036 54.063 52.037 -0.017 0.000 0.624 646 A CB -0.703 18.396 19.000 0.165 0.000 0.822 646 A HN 0.136 nan 8.150 nan 0.000 0.444 647 Q N -0.387 119.303 119.800 -0.182 0.000 2.084 647 Q HA -0.222 4.121 4.340 0.005 0.000 0.202 647 Q C 2.200 178.141 176.000 -0.097 0.000 0.978 647 Q CA 2.333 58.053 55.803 -0.138 0.000 0.844 647 Q CB -0.428 28.239 28.738 -0.118 0.000 0.898 647 Q HN 0.776 nan 8.270 nan 0.000 0.426 648 Q N -0.872 118.870 119.800 -0.097 0.000 2.084 648 Q HA -0.176 4.167 4.340 0.005 0.000 0.202 648 Q C 1.913 177.919 176.000 0.012 0.000 0.978 648 Q CA 1.481 57.258 55.803 -0.043 0.000 0.844 648 Q CB -0.189 28.508 28.738 -0.068 0.000 0.898 648 Q HN 0.446 nan 8.270 nan 0.000 0.426 649 L N -0.002 121.211 121.223 -0.017 0.000 2.056 649 L HA -0.130 4.213 4.340 0.005 0.000 0.207 649 L C 2.205 179.095 176.870 0.033 0.000 1.078 649 L CA 1.268 56.129 54.840 0.035 0.000 0.749 649 L CB -0.528 41.592 42.059 0.103 0.000 0.901 649 L HN 0.081 nan 8.230 nan 0.000 0.433 650 V N -0.164 119.684 119.914 -0.110 0.000 2.295 650 V HA -0.304 3.819 4.120 0.005 0.000 0.246 650 V C 2.255 178.392 176.094 0.073 0.000 1.049 650 V CA 2.002 64.249 62.300 -0.090 0.000 1.024 650 V CB -0.725 30.988 31.823 -0.183 0.000 0.648 650 V HN 0.458 nan 8.190 nan 0.000 0.447 651 D N -1.398 119.035 120.400 0.054 0.000 2.117 651 D HA -0.224 4.419 4.640 0.005 0.000 0.197 651 D C 1.715 178.087 176.300 0.121 0.000 0.987 651 D CA 1.455 55.494 54.000 0.064 0.000 0.829 651 D CB -0.302 40.518 40.800 0.033 0.000 0.961 651 D HN 0.667 nan 8.370 nan 0.000 0.460 652 W N 1.883 123.178 121.300 -0.009 0.000 2.358 652 W HA -0.171 4.492 4.660 0.006 0.000 0.303 652 W C 2.389 178.938 176.519 0.049 0.000 1.208 652 W CA 2.398 59.751 57.345 0.012 0.000 1.274 652 W CB -0.161 29.252 29.460 -0.078 0.000 1.138 652 W HN -0.038 nan 8.180 nan 0.000 0.515 653 A N 0.212 123.219 122.820 0.311 0.000 1.930 653 A HA -0.161 4.162 4.320 0.005 0.000 0.217 653 A C 1.946 179.701 177.584 0.286 0.000 1.175 653 A CA 1.854 54.020 52.037 0.214 0.000 0.627 653 A CB -0.950 18.108 19.000 0.097 0.000 0.815 653 A HN 0.400 nan 8.150 nan 0.000 0.443 654 I N -0.719 120.042 120.570 0.318 0.000 2.179 654 I HA -0.304 3.869 4.170 0.005 0.000 0.242 654 I C 2.800 178.940 176.117 0.038 0.000 1.088 654 I CA 1.802 63.238 61.300 0.227 0.000 1.357 654 I CB -0.345 37.651 38.000 -0.007 0.000 1.051 654 I HN 0.502 nan 8.210 nan 0.000 0.409 655 Q N 0.378 120.112 119.800 -0.110 0.000 2.124 655 Q HA -0.251 4.092 4.340 0.005 0.000 0.202 655 Q C 1.751 177.457 176.000 -0.491 0.000 0.977 655 Q CA 1.802 57.440 55.803 -0.275 0.000 0.850 655 Q CB 0.011 28.568 28.738 -0.302 0.000 0.901 655 Q HN 0.593 nan 8.270 nan 0.000 0.429 656 H N -0.114 118.554 119.070 -0.668 0.000 2.539 656 H HA 0.202 4.761 4.556 0.005 0.000 0.269 656 H C -0.218 174.823 175.328 -0.478 0.000 0.980 656 H CA 0.377 55.889 56.048 -0.894 0.000 1.152 656 H CB 0.431 29.066 29.762 -1.879 0.000 1.407 656 H HN 0.143 nan 8.280 nan 0.000 0.564 657 K N 0.537 120.879 120.400 -0.097 0.000 3.077 657 K HA -0.181 4.142 4.320 0.005 0.000 0.264 657 K C -0.111 176.601 176.600 0.185 0.000 1.008 657 K CA 0.601 56.889 56.287 0.003 0.000 0.740 657 K CB -2.104 30.407 32.500 0.019 0.000 1.273 657 K HN 0.549 nan 8.250 nan 0.000 0.477 658 I N -3.414 117.289 120.570 0.223 0.000 3.138 658 I HA 0.187 4.359 4.170 0.005 0.000 0.288 658 I C 1.683 178.043 176.117 0.404 0.000 1.148 658 I CA 0.245 61.743 61.300 0.330 0.000 1.315 658 I CB 0.814 38.986 38.000 0.287 0.000 1.426 658 I HN 0.053 nan 8.210 nan 0.000 0.615 659 G N 2.447 111.387 108.800 0.233 0.000 2.403 659 G HA2 0.097 4.060 3.960 0.005 0.000 0.216 659 G HA3 0.097 4.060 3.960 0.005 0.000 0.216 659 G C 0.453 175.318 174.900 -0.059 0.000 1.154 659 G CA 0.783 45.913 45.100 0.051 0.000 0.784 659 G HN 0.994 nan 8.290 nan 0.000 0.538 660 S N -1.844 113.778 115.700 -0.130 0.000 2.587 660 S HA 0.701 5.173 4.470 0.005 0.000 0.269 660 S C -1.392 172.985 174.600 -0.372 0.000 1.154 660 S CA -0.980 56.949 58.200 -0.452 0.000 0.824 660 S CB 1.685 64.137 63.200 -1.248 0.000 1.118 660 S HN 0.117 nan 8.310 nan 0.000 0.462 661 L N 0.568 121.629 121.223 -0.269 0.000 2.371 661 L HA 0.981 5.324 4.340 0.005 0.000 0.262 661 L C -0.140 176.929 176.870 0.331 0.000 1.006 661 L CA -0.807 54.053 54.840 0.034 0.000 0.818 661 L CB 2.092 44.164 42.059 0.022 0.000 1.354 661 L HN 1.165 nan 8.230 nan 0.000 0.415 662 A N 1.301 124.345 122.820 0.373 0.000 2.588 662 A HA 0.944 5.267 4.320 0.005 0.000 0.290 662 A C -1.742 176.013 177.584 0.283 0.000 1.136 662 A CA -0.401 51.793 52.037 0.262 0.000 0.681 662 A CB 1.999 21.102 19.000 0.171 0.000 1.282 662 A HN 0.591 nan 8.150 nan 0.000 0.421 663 F N -2.776 117.276 119.950 0.169 0.000 2.686 663 F HA 0.732 5.262 4.527 0.005 0.000 0.311 663 F C -1.328 174.552 175.800 0.134 0.000 1.128 663 F CA -1.823 56.194 58.000 0.029 0.000 0.946 663 F CB 1.152 39.951 39.000 -0.334 0.000 1.336 663 F HN 0.739 nan 8.300 nan 0.000 0.457 664 W N 3.833 125.292 121.300 0.265 0.000 2.291 664 W HA 0.629 5.292 4.660 0.004 0.000 0.312 664 W C -1.152 175.424 176.519 0.094 0.000 1.061 664 W CA -0.239 57.182 57.345 0.127 0.000 1.296 664 W CB 1.473 30.896 29.460 -0.062 0.000 1.223 664 W HN 0.956 nan 8.180 nan 0.000 0.421 665 S N 2.333 117.877 115.700 -0.259 0.000 2.656 665 S HA 0.366 4.839 4.470 0.005 0.000 0.273 665 S C 0.091 174.630 174.600 -0.101 0.000 1.168 665 S CA -0.784 57.115 58.200 -0.502 0.000 0.817 665 S CB 2.000 64.282 63.200 -1.530 0.000 1.146 665 S HN 0.127 nan 8.310 nan 0.000 0.475 666 V N 1.289 121.079 119.914 -0.206 0.000 2.295 666 V HA -0.142 3.981 4.120 0.005 0.000 0.246 666 V C 1.835 177.921 176.094 -0.013 0.000 1.049 666 V CA 2.283 64.549 62.300 -0.058 0.000 1.024 666 V CB -0.762 30.809 31.823 -0.421 0.000 0.648 666 V HN 0.900 nan 8.190 nan 0.000 0.447 667 D N -0.426 119.885 120.400 -0.147 0.000 2.371 667 D HA -0.062 4.580 4.640 0.005 0.000 0.221 667 D C 2.109 178.435 176.300 0.044 0.000 0.986 667 D CA 0.570 54.592 54.000 0.037 0.000 0.899 667 D CB -0.065 40.741 40.800 0.011 0.000 0.902 667 D HN 0.450 nan 8.370 nan 0.000 0.530 668 R N 0.413 120.847 120.500 -0.109 0.000 2.317 668 R HA -0.003 4.340 4.340 0.005 0.000 0.208 668 R C 0.474 176.635 176.300 -0.230 0.000 0.914 668 R CA -0.027 55.998 56.100 -0.126 0.000 1.060 668 R CB 0.300 30.488 30.300 -0.187 0.000 1.015 668 R HN -0.106 nan 8.270 nan 0.000 0.498 669 D N 1.372 121.542 120.400 -0.383 0.000 2.934 669 D HA 0.006 4.649 4.640 0.005 0.000 0.237 669 D C -0.712 175.028 176.300 -0.934 0.000 1.158 669 D CA 0.358 54.051 54.000 -0.511 0.000 0.971 669 D CB -0.287 40.409 40.800 -0.173 0.000 1.123 669 D HN 0.191 nan 8.370 nan 0.000 0.467 670 H N 0.339 119.238 119.070 -0.285 0.000 2.930 670 H HA 0.320 4.879 4.556 0.005 0.000 0.371 670 H C -2.422 172.835 175.328 -0.118 0.000 1.169 670 H CA -1.628 54.259 56.048 -0.267 0.000 1.157 670 H CB 1.998 31.617 29.762 -0.239 0.000 1.789 670 H HN 0.087 nan 8.280 nan 0.000 0.547 671 P HA 0.229 nan 4.420 nan 0.000 0.269 671 P C 0.101 177.352 177.300 -0.083 0.000 1.215 671 P CA 0.049 63.141 63.100 -0.013 0.000 0.780 671 P CB 1.121 32.807 31.700 -0.024 0.000 0.898 672 G N 0.829 109.530 108.800 -0.164 0.000 2.649 672 G HA2 0.531 4.494 3.960 0.005 0.000 0.290 672 G HA3 0.531 4.494 3.960 0.005 0.000 0.290 672 G C -3.268 171.438 174.900 -0.322 0.000 1.426 672 G CA -1.457 43.314 45.100 -0.549 0.000 0.794 672 G HN 0.194 nan 8.290 nan 0.000 0.483 673 P HA 0.167 nan 4.420 nan 0.000 0.262 673 P C 0.369 177.643 177.300 -0.043 0.000 1.182 673 P CA 0.280 63.301 63.100 -0.132 0.000 0.761 673 P CB 0.280 31.923 31.700 -0.096 0.000 0.795 674 T N 2.995 117.536 114.554 -0.022 0.000 2.871 674 T HA 0.268 4.621 4.350 0.005 0.000 0.296 674 T C 1.489 176.201 174.700 0.021 0.000 0.998 674 T CA 1.345 63.448 62.100 0.004 0.000 1.162 674 T CB -0.364 68.504 68.868 -0.001 0.000 0.947 674 T HN 0.830 nan 8.240 nan 0.000 0.536 675 G N 2.780 111.599 108.800 0.032 0.000 2.162 675 G HA2 -0.254 3.709 3.960 0.005 0.000 0.260 675 G HA3 -0.254 3.709 3.960 0.005 0.000 0.260 675 G C -0.055 174.870 174.900 0.042 0.000 0.976 675 G CA 0.332 45.448 45.100 0.026 0.000 0.655 675 G HN 0.847 nan 8.290 nan 0.000 0.533 676 E N 0.380 120.634 120.200 0.090 0.000 2.200 676 E HA 0.498 4.851 4.350 0.005 0.000 0.283 676 E C 0.085 176.735 176.600 0.084 0.000 1.015 676 E CA -0.719 55.752 56.400 0.118 0.000 0.819 676 E CB 1.138 30.956 29.700 0.196 0.000 1.081 676 E HN 0.088 nan 8.360 nan 0.000 0.397 677 V N 4.033 123.952 119.914 0.008 0.000 2.432 677 V HA 0.319 4.442 4.120 0.005 0.000 0.271 677 V C 0.064 176.091 176.094 -0.113 0.000 1.046 677 V CA -0.058 62.208 62.300 -0.057 0.000 0.945 677 V CB 1.046 32.852 31.823 -0.029 0.000 0.992 677 V HN 0.641 nan 8.190 nan 0.000 0.471 678 S N 5.785 121.340 115.700 -0.240 0.000 2.556 678 S HA 0.603 5.076 4.470 0.005 0.000 0.271 678 S C -2.383 172.116 174.600 -0.169 0.000 1.135 678 S CA -1.058 56.983 58.200 -0.265 0.000 0.858 678 S CB 2.561 65.387 63.200 -0.623 0.000 1.114 678 S HN 0.511 nan 8.310 nan 0.000 0.468 679 P HA 0.216 nan 4.420 nan 0.000 0.249 679 P C 0.596 177.877 177.300 -0.032 0.000 1.229 679 P CA 0.305 63.420 63.100 0.025 0.000 0.788 679 P CB 0.002 31.758 31.700 0.095 0.000 1.072 680 L N -1.169 120.007 121.223 -0.079 0.000 2.858 680 L HA 0.257 4.600 4.340 0.005 0.000 0.251 680 L C 0.618 177.535 176.870 0.078 0.000 1.149 680 L CA -0.224 54.616 54.840 -0.001 0.000 0.955 680 L CB -0.206 41.866 42.059 0.023 0.000 1.289 680 L HN 0.187 nan 8.230 nan 0.000 0.542 681 H N -2.609 116.471 119.070 0.016 0.000 2.932 681 H HA 0.371 4.930 4.556 0.004 0.000 0.307 681 H C -0.066 175.230 175.328 -0.053 0.000 1.391 681 H CA -1.248 54.801 56.048 0.001 0.000 1.130 681 H CB 0.748 30.505 29.762 -0.008 0.000 1.836 681 H HN -0.034 nan 8.280 nan 0.000 0.522 682 R N 0.314 120.876 120.500 0.103 0.000 2.509 682 R HA 0.410 4.753 4.340 0.005 0.000 0.300 682 R C 0.521 176.864 176.300 0.072 0.000 0.985 682 R CA -0.038 56.035 56.100 -0.044 0.000 1.092 682 R CB 0.184 30.334 30.300 -0.250 0.000 1.237 682 R HN 1.090 nan 8.270 nan 0.000 0.546 683 G N 1.339 110.345 108.800 0.343 0.000 2.203 683 G HA2 -0.357 3.606 3.960 0.005 0.000 0.263 683 G HA3 -0.357 3.606 3.960 0.005 0.000 0.263 683 G C 0.119 175.060 174.900 0.067 0.000 1.012 683 G CA 0.964 46.180 45.100 0.193 0.000 0.749 683 G HN 0.700 nan 8.290 nan 0.000 0.512 684 T N -3.608 110.977 114.554 0.052 0.000 2.858 684 T HA 0.585 4.938 4.350 0.005 0.000 0.285 684 T C 0.953 175.674 174.700 0.036 0.000 1.052 684 T CA 0.059 62.188 62.100 0.048 0.000 1.009 684 T CB 1.324 70.248 68.868 0.095 0.000 1.241 684 T HN 0.552 nan 8.240 nan 0.000 0.542 685 N N -0.773 117.951 118.700 0.039 0.000 2.336 685 N HA 0.067 4.810 4.740 0.005 0.000 0.189 685 N C -0.567 174.964 175.510 0.034 0.000 1.113 685 N CA -0.577 52.486 53.050 0.021 0.000 0.858 685 N CB 0.063 38.556 38.487 0.010 0.000 0.970 685 N HN 0.499 nan 8.380 nan 0.000 0.471 686 D N 2.674 123.118 120.400 0.072 0.000 2.414 686 D HA 0.085 4.728 4.640 0.005 0.000 0.242 686 D C -2.047 174.281 176.300 0.048 0.000 1.129 686 D CA -0.871 53.174 54.000 0.075 0.000 0.885 686 D CB 0.990 41.880 40.800 0.149 0.000 1.198 686 D HN 0.240 nan 8.370 nan 0.000 0.437 687 P HA 0.001 nan 4.420 nan 0.000 0.273 687 P C -0.211 177.069 177.300 -0.033 0.000 1.250 687 P CA -0.390 62.720 63.100 0.017 0.000 0.793 687 P CB 0.618 32.348 31.700 0.049 0.000 1.011 688 D N 0.179 120.521 120.400 -0.097 0.000 2.583 688 D HA -0.134 4.509 4.640 0.005 0.000 0.232 688 D C 0.493 176.613 176.300 -0.301 0.000 1.128 688 D CA 0.953 54.720 54.000 -0.388 0.000 0.859 688 D CB -0.201 40.386 40.800 -0.355 0.000 1.169 688 D HN 0.538 nan 8.370 nan 0.000 0.481 689 W N -0.179 121.053 121.300 -0.114 0.000 2.869 689 W HA -0.339 4.324 4.660 0.006 0.000 0.285 689 W C 1.626 177.958 176.519 -0.311 0.000 1.098 689 W CA 0.174 57.389 57.345 -0.218 0.000 0.571 689 W CB -2.040 27.250 29.460 -0.283 0.000 2.131 689 W HN 0.569 nan 8.180 nan 0.000 1.367 690 A N -0.354 122.490 122.820 0.040 0.000 1.908 690 A HA -0.103 4.220 4.320 0.005 0.000 0.218 690 A C 1.509 179.165 177.584 0.119 0.000 1.181 690 A CA 1.954 54.032 52.037 0.068 0.000 0.627 690 A CB -0.817 18.213 19.000 0.050 0.000 0.818 690 A HN 0.319 nan 8.150 nan 0.000 0.445 691 F N 0.625 120.609 119.950 0.057 0.000 2.146 691 F HA -0.107 4.424 4.527 0.005 0.000 0.298 691 F C 2.847 178.894 175.800 0.412 0.000 1.096 691 F CA 1.480 59.562 58.000 0.138 0.000 1.275 691 F CB -0.589 38.271 39.000 -0.233 0.000 1.008 691 F HN 0.131 nan 8.300 nan 0.000 0.480 692 S N -0.959 115.137 115.700 0.660 0.000 2.365 692 S HA -0.265 4.208 4.470 0.005 0.000 0.225 692 S C 1.774 176.724 174.600 0.582 0.000 1.039 692 S CA 1.756 60.406 58.200 0.750 0.000 1.033 692 S CB -0.816 62.772 63.200 0.647 0.000 0.887 692 S HN 0.532 nan 8.310 nan 0.000 0.447 693 H N -0.241 119.077 119.070 0.414 0.000 2.387 693 H HA -0.020 4.539 4.556 0.005 0.000 0.299 693 H C 2.110 177.565 175.328 0.212 0.000 1.090 693 H CA 1.103 57.324 56.048 0.289 0.000 1.332 693 H CB -0.061 29.846 29.762 0.240 0.000 1.386 693 H HN 0.163 nan 8.280 nan 0.000 0.516 694 V N 0.452 120.552 119.914 0.309 0.000 2.307 694 V HA -0.232 3.891 4.120 0.005 0.000 0.245 694 V C 1.887 178.047 176.094 0.111 0.000 1.045 694 V CA 1.600 63.995 62.300 0.158 0.000 1.024 694 V CB -0.527 31.328 31.823 0.053 0.000 0.651 694 V HN 0.290 nan 8.190 nan 0.000 0.449 695 F N -0.167 119.738 119.950 -0.074 0.000 2.216 695 F HA -0.122 4.408 4.527 0.005 0.000 0.300 695 F C 2.279 177.836 175.800 -0.405 0.000 1.085 695 F CA 1.200 58.939 58.000 -0.435 0.000 1.326 695 F CB -0.694 37.601 39.000 -1.175 0.000 1.027 695 F HN -0.070 nan 8.300 nan 0.000 0.497 696 V N 0.100 120.042 119.914 0.047 0.000 2.594 696 V HA -0.309 3.814 4.120 0.005 0.000 0.253 696 V C 2.156 178.384 176.094 0.223 0.000 1.069 696 V CA 1.670 64.119 62.300 0.248 0.000 1.082 696 V CB -0.613 31.442 31.823 0.385 0.000 0.680 696 V HN 0.311 nan 8.190 nan 0.000 0.469 697 K N -0.615 119.882 120.400 0.161 0.000 2.211 697 K HA -0.216 4.107 4.320 0.005 0.000 0.204 697 K C 2.015 178.682 176.600 0.111 0.000 1.047 697 K CA 1.725 58.081 56.287 0.114 0.000 0.935 697 K CB -0.367 32.170 32.500 0.061 0.000 0.728 697 K HN 0.505 nan 8.250 nan 0.000 0.452 698 F N 1.707 121.661 119.950 0.007 0.000 2.095 698 F HA -0.212 4.318 4.527 0.005 0.000 0.298 698 F C 2.096 178.018 175.800 0.204 0.000 1.104 698 F CA 1.576 59.618 58.000 0.070 0.000 1.232 698 F CB -0.145 38.889 39.000 0.058 0.000 0.987 698 F HN -0.091 nan 8.300 nan 0.000 0.475 699 M N -0.015 119.662 119.600 0.129 0.000 2.132 699 M HA -0.197 4.286 4.480 0.005 0.000 0.263 699 M C 2.069 178.467 176.300 0.163 0.000 1.065 699 M CA 1.844 57.202 55.300 0.097 0.000 1.122 699 M CB -0.579 32.044 32.600 0.038 0.000 1.365 699 M HN 0.218 nan 8.290 nan 0.000 0.411 700 E N 0.425 120.738 120.200 0.188 0.000 2.153 700 E HA -0.164 4.189 4.350 0.005 0.000 0.194 700 E C 1.986 178.564 176.600 -0.036 0.000 0.988 700 E CA 1.123 57.621 56.400 0.164 0.000 0.811 700 E CB -0.177 29.616 29.700 0.155 0.000 0.746 700 E HN 0.503 nan 8.360 nan 0.000 0.466 701 A N 0.548 123.228 122.820 -0.234 0.000 2.024 701 A HA -0.142 4.181 4.320 0.005 0.000 0.220 701 A C 1.296 178.467 177.584 -0.688 0.000 1.164 701 A CA 1.106 52.803 52.037 -0.567 0.000 0.643 701 A CB -0.373 18.073 19.000 -0.925 0.000 0.806 701 A HN 0.228 nan 8.150 nan 0.000 0.451 702 F N -1.481 118.385 119.950 -0.141 0.000 2.791 702 F HA 0.468 4.998 4.527 0.005 0.000 0.308 702 F C 1.493 177.306 175.800 0.022 0.000 1.138 702 F CA 0.474 58.413 58.000 -0.102 0.000 1.294 702 F CB 0.694 39.581 39.000 -0.188 0.000 0.975 702 F HN 0.300 nan 8.300 nan 0.000 0.512 703 G N -0.492 108.396 108.800 0.147 0.000 2.231 703 G HA2 -0.312 3.651 3.960 0.005 0.000 0.206 703 G HA3 -0.312 3.651 3.960 0.005 0.000 0.206 703 G C -0.032 174.978 174.900 0.184 0.000 0.996 703 G CA -0.620 44.565 45.100 0.142 0.000 0.645 703 G HN 0.302 nan 8.290 nan 0.000 0.498 704 Y N 2.092 122.461 120.300 0.115 0.000 2.511 704 Y HA 0.531 5.084 4.550 0.005 0.000 0.332 704 Y C 0.401 176.380 175.900 0.132 0.000 1.177 704 Y CA 1.117 59.308 58.100 0.151 0.000 1.422 704 Y CB 1.229 39.811 38.460 0.202 0.000 1.271 704 Y HN 0.224 nan 8.280 nan 0.000 0.550 705 T N 7.437 121.699 114.554 -0.487 0.000 2.952 705 T HA 0.557 4.909 4.350 0.005 0.000 0.305 705 T C -2.204 172.207 174.700 -0.482 0.000 1.064 705 T CA -0.519 61.352 62.100 -0.381 0.000 1.008 705 T CB 0.367 69.150 68.868 -0.140 0.000 1.078 705 T HN 0.517 nan 8.240 nan 0.000 0.459 706 F N 3.842 123.509 119.950 -0.473 0.000 2.622 706 F HA 0.656 5.185 4.527 0.005 0.000 0.318 706 F C -0.625 175.092 175.800 -0.138 0.000 1.135 706 F CA -0.399 57.415 58.000 -0.309 0.000 1.015 706 F CB 1.694 40.519 39.000 -0.292 0.000 1.275 706 F HN 0.694 nan 8.300 nan 0.000 0.457 707 S N 0.000 115.224 115.700 -0.793 0.000 2.498 707 S HA 0.000 4.473 4.470 0.005 0.000 0.327 707 S CA 0.000 57.831 58.200 -0.616 0.000 1.107 707 S CB 0.000 63.011 63.200 -0.315 0.000 0.593 707 S HN 0.000 nan 8.310 nan 0.000 0.517