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_A 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 3.902 3.960 -0.096 0.000 0.244 407 G C 0.000 174.894 174.900 -0.010 0.000 0.946 407 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 408 P HA 0.045 nan 4.420 nan 0.000 0.217 408 P C 0.736 178.037 177.300 0.003 0.000 1.150 408 P CA 0.998 64.093 63.100 -0.008 0.000 0.832 408 P CB 0.283 31.972 31.700 -0.017 0.000 0.787 409 N N -1.260 117.441 118.700 0.002 0.000 2.365 409 N HA 0.416 5.098 4.740 -0.096 0.000 0.257 409 N C -0.494 175.039 175.510 0.039 0.000 1.287 409 N CA 0.094 53.157 53.050 0.022 0.000 0.882 409 N CB 1.533 40.032 38.487 0.021 0.000 1.250 409 N HN 0.013 nan 8.380 nan 0.000 0.507 410 A N 0.514 123.354 122.820 0.032 0.000 2.555 410 A HA 0.547 4.809 4.320 -0.096 0.000 0.297 410 A C -1.265 176.345 177.584 0.043 0.000 1.060 410 A CA -0.752 51.315 52.037 0.049 0.000 0.710 410 A CB 1.458 20.486 19.000 0.046 0.000 1.282 410 A HN -0.003 nan 8.150 nan 0.000 0.399 411 N N 1.865 120.602 118.700 0.062 0.000 2.402 411 N HA 0.701 5.383 4.740 -0.096 0.000 0.294 411 N C -2.844 172.705 175.510 0.065 0.000 1.203 411 N CA -1.242 51.849 53.050 0.069 0.000 0.838 411 N CB 1.745 40.291 38.487 0.098 0.000 1.306 411 N HN 0.546 nan 8.380 nan 0.000 0.510 412 P HA 0.337 nan 4.420 nan 0.000 0.279 412 P C -0.507 176.782 177.300 -0.019 0.000 1.239 412 P CA -0.053 63.060 63.100 0.022 0.000 0.789 412 P CB 1.084 32.801 31.700 0.028 0.000 0.933 413 I N 4.100 124.588 120.570 -0.136 0.000 2.359 413 I HA 0.259 4.371 4.170 -0.096 0.000 0.294 413 I C -1.865 174.093 176.117 -0.265 0.000 0.987 413 I CA -2.536 58.517 61.300 -0.411 0.000 1.225 413 I CB 1.159 38.853 38.000 -0.510 0.000 1.366 413 I HN 0.190 nan 8.210 nan 0.000 0.466 414 P HA -0.053 nan 4.420 nan 0.000 0.267 414 P C 0.513 177.835 177.300 0.037 0.000 1.201 414 P CA 0.002 63.075 63.100 -0.044 0.000 0.775 414 P CB 0.678 32.390 31.700 0.020 0.000 0.854 415 E N 1.305 121.495 120.200 -0.018 0.000 2.118 415 E HA -0.196 4.097 4.350 -0.096 0.000 0.195 415 E C 0.100 176.513 176.600 -0.312 0.000 0.992 415 E CA 1.609 57.911 56.400 -0.162 0.000 0.804 415 E CB -0.117 29.417 29.700 -0.276 0.000 0.741 415 E HN 0.434 nan 8.360 nan 0.000 0.458 416 H N -0.255 118.779 119.070 -0.059 0.000 2.762 416 H HA 0.236 4.734 4.556 -0.096 0.000 0.310 416 H C -0.825 174.556 175.328 0.087 0.000 1.004 416 H CA -0.554 55.405 56.048 -0.148 0.000 1.267 416 H CB -0.017 29.301 29.762 -0.740 0.000 1.437 416 H HN 0.069 nan 8.280 nan 0.000 0.498 417 F N 1.467 121.577 119.950 0.267 0.000 2.598 417 F HA 0.624 5.097 4.527 -0.090 0.000 0.327 417 F C -1.455 174.574 175.800 0.382 0.000 1.057 417 F CA -1.672 56.427 58.000 0.164 0.000 0.957 417 F CB 1.426 40.330 39.000 -0.159 0.000 1.278 417 F HN 0.147 nan 8.300 nan 0.000 0.484 418 F N 2.455 122.617 119.950 0.352 0.000 2.496 418 F HA 0.780 5.251 4.527 -0.094 0.000 0.341 418 F C -1.221 174.640 175.800 0.103 0.000 1.134 418 F CA -1.861 56.265 58.000 0.211 0.000 0.968 418 F CB 1.239 40.370 39.000 0.217 0.000 1.205 418 F HN 0.861 nan 8.300 nan 0.000 0.436 419 A N 8.677 131.313 122.820 -0.306 0.000 2.893 419 A HA 0.546 4.809 4.320 -0.096 0.000 0.333 419 A C -2.906 174.264 177.584 -0.691 0.000 1.152 419 A CA -1.485 50.227 52.037 -0.542 0.000 0.782 419 A CB -0.141 18.705 19.000 -0.257 0.000 1.108 419 A HN 0.462 nan 8.150 nan 0.000 0.469 420 P HA 0.071 nan 4.420 nan 0.000 0.270 420 P C -0.850 176.158 177.300 -0.488 0.000 1.223 420 P CA 0.269 62.886 63.100 -0.806 0.000 0.785 420 P CB 0.524 31.464 31.700 -1.265 0.000 0.923 421 Y N 0.776 120.878 120.300 -0.330 0.000 2.359 421 Y HA 0.272 4.763 4.550 -0.097 0.000 0.330 421 Y C 1.033 176.630 175.900 -0.505 0.000 1.143 421 Y CA 0.362 58.276 58.100 -0.310 0.000 1.318 421 Y CB 0.240 38.651 38.460 -0.082 0.000 1.234 421 Y HN 0.121 nan 8.280 nan 0.000 0.522 422 I N 3.312 123.632 120.570 -0.417 0.000 2.418 422 I HA 0.132 4.245 4.170 -0.096 0.000 0.287 422 I C -0.646 175.178 176.117 -0.487 0.000 1.008 422 I CA -0.911 60.059 61.300 -0.549 0.000 1.104 422 I CB 1.503 39.100 38.000 -0.671 0.000 1.264 422 I HN 0.513 nan 8.210 nan 0.000 0.438 423 D N 7.658 127.788 120.400 -0.449 0.000 2.374 423 D HA 0.109 4.691 4.640 -0.096 0.000 0.240 423 D C 1.004 177.119 176.300 -0.309 0.000 1.229 423 D CA -0.207 53.636 54.000 -0.262 0.000 0.895 423 D CB 0.926 41.658 40.800 -0.114 0.000 1.046 423 D HN 0.355 nan 8.370 nan 0.000 0.498 424 M N 2.113 121.419 119.600 -0.491 0.000 2.446 424 M HA -0.131 4.291 4.480 -0.096 0.000 0.263 424 M C 1.871 177.858 176.300 -0.522 0.000 1.066 424 M CA 0.639 55.394 55.300 -0.907 0.000 1.087 424 M CB -1.118 30.535 32.600 -1.578 0.000 1.406 424 M HN 0.399 nan 8.290 nan 0.000 0.459 425 S N -0.311 115.294 115.700 -0.157 0.000 2.562 425 S HA 0.135 4.547 4.470 -0.096 0.000 0.221 425 S C 0.843 175.464 174.600 0.035 0.000 0.975 425 S CA -0.250 57.961 58.200 0.019 0.000 0.918 425 S CB -0.570 62.700 63.200 0.117 0.000 0.772 425 S HN 0.404 nan 8.310 nan 0.000 0.531 426 L N 2.866 124.094 121.223 0.009 0.000 2.456 426 L HA 0.174 4.456 4.340 -0.096 0.000 0.272 426 L C 1.829 178.751 176.870 0.087 0.000 1.189 426 L CA -0.133 54.738 54.840 0.052 0.000 0.846 426 L CB 0.586 42.673 42.059 0.046 0.000 1.111 426 L HN 0.369 nan 8.230 nan 0.000 0.475 427 S N 1.170 116.916 115.700 0.076 0.000 2.447 427 S HA -0.110 4.302 4.470 -0.096 0.000 0.233 427 S C 1.385 176.035 174.600 0.083 0.000 1.006 427 S CA 0.750 58.996 58.200 0.077 0.000 0.957 427 S CB -0.393 62.839 63.200 0.054 0.000 0.773 427 S HN 0.639 nan 8.310 nan 0.000 0.507 428 V N -1.207 118.757 119.914 0.082 0.000 3.573 428 V HA 0.221 4.284 4.120 -0.096 0.000 0.270 428 V C 0.904 177.056 176.094 0.097 0.000 1.221 428 V CA 0.094 62.435 62.300 0.069 0.000 1.163 428 V CB -2.023 29.833 31.823 0.055 0.000 0.847 428 V HN 0.538 nan 8.190 nan 0.000 0.468 429 H N 2.825 121.922 119.070 0.046 0.000 3.214 429 H HA 0.164 4.662 4.556 -0.097 0.000 0.291 429 H C 0.398 175.714 175.328 -0.020 0.000 0.926 429 H CA 0.852 56.937 56.048 0.060 0.000 1.409 429 H CB 0.151 29.922 29.762 0.014 0.000 1.406 429 H HN 0.563 nan 8.280 nan 0.000 0.561 430 K N 5.969 125.934 120.400 -0.725 0.000 2.139 430 K HA 0.341 4.603 4.320 -0.096 0.000 0.243 430 K C -2.478 173.567 176.600 -0.926 0.000 0.983 430 K CA -1.962 53.827 56.287 -0.831 0.000 0.890 430 K CB 0.887 32.697 32.500 -1.149 0.000 1.090 430 K HN 0.476 nan 8.250 nan 0.000 0.445 431 P HA 0.014 nan 4.420 nan 0.000 0.269 431 P C 0.456 177.566 177.300 -0.316 0.000 1.209 431 P CA 0.081 63.007 63.100 -0.290 0.000 0.776 431 P CB 0.463 32.063 31.700 -0.165 0.000 0.876 432 L N 2.587 123.731 121.223 -0.132 0.000 2.079 432 L HA -0.190 4.092 4.340 -0.096 0.000 0.210 432 L C 2.228 179.070 176.870 -0.047 0.000 1.081 432 L CA 1.506 56.285 54.840 -0.101 0.000 0.752 432 L CB -0.989 41.041 42.059 -0.047 0.000 0.896 432 L HN 0.303 nan 8.230 nan 0.000 0.433 433 V N -2.703 117.190 119.914 -0.036 0.000 2.490 433 V HA -0.249 3.813 4.120 -0.096 0.000 0.250 433 V C 2.196 178.274 176.094 -0.026 0.000 1.061 433 V CA 1.943 64.245 62.300 0.003 0.000 1.064 433 V CB -0.690 31.137 31.823 0.008 0.000 0.670 433 V HN 0.522 nan 8.190 nan 0.000 0.461 434 E N -0.394 119.719 120.200 -0.145 0.000 2.072 434 E HA -0.173 4.119 4.350 -0.096 0.000 0.190 434 E C 2.078 178.540 176.600 -0.230 0.000 0.982 434 E CA 1.314 57.591 56.400 -0.205 0.000 0.803 434 E CB -0.349 29.158 29.700 -0.322 0.000 0.755 434 E HN 0.768 nan 8.360 nan 0.000 0.453 435 Y N 0.159 120.307 120.300 -0.254 0.000 2.224 435 Y HA -0.198 4.295 4.550 -0.094 0.000 0.289 435 Y C 2.381 178.232 175.900 -0.083 0.000 1.146 435 Y CA 0.637 58.534 58.100 -0.339 0.000 1.182 435 Y CB -0.115 37.961 38.460 -0.641 0.000 0.983 435 Y HN 0.196 nan 8.280 nan 0.000 0.524 436 A N 0.346 123.301 122.820 0.224 0.000 1.877 436 A HA -0.230 4.032 4.320 -0.096 0.000 0.216 436 A C 2.033 179.742 177.584 0.207 0.000 1.186 436 A CA 1.901 54.035 52.037 0.161 0.000 0.620 436 A CB -0.450 18.541 19.000 -0.014 0.000 0.822 436 A HN 0.231 nan 8.150 nan 0.000 0.443 437 K N 0.000 120.525 120.400 0.208 0.000 2.057 437 K HA 0.008 4.271 4.320 -0.096 0.000 0.207 437 K C 1.778 178.417 176.600 0.064 0.000 1.049 437 K CA 1.292 57.704 56.287 0.209 0.000 0.931 437 K CB -0.554 31.992 32.500 0.076 0.000 0.714 437 K HN 0.534 nan 8.250 nan 0.000 0.440 438 L N 0.178 121.310 121.223 -0.153 0.000 2.072 438 L HA -0.107 4.175 4.340 -0.096 0.000 0.205 438 L C 2.322 178.923 176.870 -0.449 0.000 1.079 438 L CA 1.655 56.201 54.840 -0.490 0.000 0.752 438 L CB -0.875 40.541 42.059 -1.072 0.000 0.906 438 L HN 0.340 nan 8.230 nan 0.000 0.436 439 T N -3.889 110.501 114.554 -0.273 0.000 3.014 439 T HA 0.153 4.446 4.350 -0.096 0.000 0.263 439 T C 1.587 176.510 174.700 0.371 0.000 1.078 439 T CA 0.749 62.901 62.100 0.086 0.000 1.135 439 T CB 0.422 69.384 68.868 0.157 0.000 0.895 439 T HN 0.475 nan 8.240 nan 0.000 0.480 440 G N 0.411 109.391 108.800 0.299 0.000 2.195 440 G HA2 -0.208 3.694 3.960 -0.096 0.000 0.246 440 G HA3 -0.208 3.694 3.960 -0.096 0.000 0.246 440 G C 0.238 175.312 174.900 0.290 0.000 0.984 440 G CA 0.328 45.663 45.100 0.392 0.000 0.633 440 G HN 0.954 nan 8.290 nan 0.000 0.525 441 T N 0.276 114.847 114.554 0.027 0.000 2.855 441 T HA 0.590 4.883 4.350 -0.096 0.000 0.281 441 T C 0.972 175.213 174.700 -0.766 0.000 1.007 441 T CA 0.179 62.090 62.100 -0.315 0.000 1.009 441 T CB 1.022 69.660 68.868 -0.383 0.000 0.983 441 T HN 0.466 nan 8.240 nan 0.000 0.455 442 K N 3.286 123.073 120.400 -1.021 0.000 2.498 442 K HA 0.218 4.481 4.320 -0.096 0.000 0.207 442 K C -0.991 174.837 176.600 -1.287 0.000 1.033 442 K CA -0.460 55.166 56.287 -1.101 0.000 1.138 442 K CB 0.061 31.941 32.500 -1.033 0.000 0.860 442 K HN 0.534 nan 8.250 nan 0.000 0.490 443 Y N 0.381 120.123 120.300 -0.930 0.000 2.376 443 Y HA 0.506 4.998 4.550 -0.097 0.000 0.340 443 Y C -0.597 174.602 175.900 -1.168 0.000 0.965 443 Y CA -1.273 56.367 58.100 -0.766 0.000 1.078 443 Y CB 1.311 39.453 38.460 -0.530 0.000 1.193 443 Y HN -0.125 nan 8.280 nan 0.000 0.452 444 F N -0.133 119.651 119.950 -0.277 0.000 2.613 444 F HA 0.526 4.995 4.527 -0.097 0.000 0.310 444 F C -0.350 175.188 175.800 -0.436 0.000 1.085 444 F CA -1.115 56.636 58.000 -0.416 0.000 0.945 444 F CB 2.381 41.136 39.000 -0.409 0.000 1.298 444 F HN 0.189 nan 8.300 nan 0.000 0.455 445 T N 3.768 118.102 114.554 -0.366 0.000 2.753 445 T HA 0.490 4.782 4.350 -0.096 0.000 0.297 445 T C -0.339 174.095 174.700 -0.444 0.000 0.981 445 T CA -0.521 61.266 62.100 -0.522 0.000 0.956 445 T CB 0.208 68.468 68.868 -1.014 0.000 0.936 445 T HN 0.273 nan 8.240 nan 0.000 0.463 446 L N 3.223 124.243 121.223 -0.338 0.000 2.281 446 L HA 0.685 4.967 4.340 -0.096 0.000 0.285 446 L C 0.455 177.200 176.870 -0.209 0.000 1.074 446 L CA -0.666 53.964 54.840 -0.351 0.000 0.817 446 L CB 0.465 42.302 42.059 -0.369 0.000 1.168 446 L HN 0.629 nan 8.230 nan 0.000 0.434 447 A N 4.154 126.790 122.820 -0.307 0.000 2.401 447 A HA 0.888 5.150 4.320 -0.096 0.000 0.310 447 A C -1.259 176.277 177.584 -0.081 0.000 1.075 447 A CA -0.379 51.391 52.037 -0.446 0.000 0.746 447 A CB 1.275 19.441 19.000 -1.390 0.000 1.277 447 A HN 0.539 nan 8.150 nan 0.000 0.425 448 F N 1.186 121.335 119.950 0.331 0.000 2.576 448 F HA 0.503 4.971 4.527 -0.099 0.000 0.313 448 F C -0.065 175.731 175.800 -0.006 0.000 1.078 448 F CA -0.796 57.295 58.000 0.152 0.000 0.921 448 F CB 1.878 40.947 39.000 0.115 0.000 1.232 448 F HN 0.293 nan 8.300 nan 0.000 0.459 449 I N 4.275 124.762 120.570 -0.138 0.000 2.365 449 I HA 0.404 4.516 4.170 -0.096 0.000 0.291 449 I C -0.187 175.925 176.117 -0.008 0.000 1.004 449 I CA -0.132 60.933 61.300 -0.392 0.000 1.311 449 I CB 0.778 38.266 38.000 -0.854 0.000 1.401 449 I HN 0.461 nan 8.210 nan 0.000 0.491 450 L N 5.418 126.647 121.223 0.010 0.000 2.277 450 L HA 0.404 4.687 4.340 -0.096 0.000 0.254 450 L C -0.897 175.999 176.870 0.042 0.000 1.044 450 L CA -1.118 53.796 54.840 0.123 0.000 0.842 450 L CB 2.063 44.214 42.059 0.153 0.000 1.422 450 L HN 0.343 nan 8.230 nan 0.000 0.422 451 Y N 0.770 121.052 120.300 -0.030 0.000 2.359 451 Y HA 0.315 4.807 4.550 -0.097 0.000 0.334 451 Y C 0.127 175.971 175.900 -0.094 0.000 1.058 451 Y CA -0.064 57.934 58.100 -0.170 0.000 1.244 451 Y CB 1.343 39.708 38.460 -0.159 0.000 1.187 451 Y HN 0.400 nan 8.280 nan 0.000 0.510 452 S N 3.840 118.977 115.700 -0.938 0.000 2.433 452 S HA 0.275 4.687 4.470 -0.096 0.000 0.310 452 S C 0.754 174.766 174.600 -0.981 0.000 1.097 452 S CA -0.141 57.678 58.200 -0.635 0.000 1.103 452 S CB 0.634 63.717 63.200 -0.194 0.000 0.992 452 S HN 0.890 nan 8.310 nan 0.000 0.469 453 S N 4.348 119.720 115.700 -0.546 0.000 2.406 453 S HA -0.069 4.343 4.470 -0.096 0.000 0.228 453 S C 1.694 176.193 174.600 -0.168 0.000 1.020 453 S CA 1.022 59.077 58.200 -0.241 0.000 0.965 453 S CB -0.614 62.601 63.200 0.024 0.000 0.798 453 S HN 0.563 nan 8.310 nan 0.000 0.488 454 V N 0.441 120.238 119.914 -0.194 0.000 2.343 454 V HA -0.121 3.941 4.120 -0.096 0.000 0.247 454 V C 1.869 177.751 176.094 -0.352 0.000 1.051 454 V CA 1.658 63.798 62.300 -0.267 0.000 1.036 454 V CB -0.877 30.738 31.823 -0.347 0.000 0.654 454 V HN 0.597 nan 8.190 nan 0.000 0.451 455 Y N -0.804 119.400 120.300 -0.160 0.000 2.457 455 Y HA 0.272 4.764 4.550 -0.096 0.000 0.263 455 Y C 1.297 177.121 175.900 -0.126 0.000 1.164 455 Y CA 0.028 58.054 58.100 -0.123 0.000 1.274 455 Y CB -0.247 38.133 38.460 -0.135 0.000 1.097 455 Y HN 0.400 nan 8.280 nan 0.000 0.523 456 N N 0.816 119.465 118.700 -0.085 0.000 2.705 456 N HA -0.136 4.546 4.740 -0.096 0.000 0.255 456 N C -0.321 175.212 175.510 0.038 0.000 1.008 456 N CA 1.199 54.268 53.050 0.032 0.000 0.742 456 N CB -0.965 37.650 38.487 0.212 0.000 0.906 456 N HN 0.663 nan 8.380 nan 0.000 0.541 457 G N -1.236 107.327 108.800 -0.396 0.000 2.341 457 G HA2 0.387 4.289 3.960 -0.096 0.000 0.299 457 G HA3 0.387 4.289 3.960 -0.096 0.000 0.299 457 G C -3.365 171.154 174.900 -0.634 0.000 1.274 457 G CA -0.475 44.213 45.100 -0.685 0.000 0.853 457 G HN 0.143 nan 8.290 nan 0.000 0.493 458 P HA 0.453 nan 4.420 nan 0.000 0.268 458 P C -0.406 176.695 177.300 -0.331 0.000 1.204 458 P CA 0.548 63.456 63.100 -0.321 0.000 0.768 458 P CB 1.477 33.092 31.700 -0.142 0.000 0.842 459 A N 3.218 125.834 122.820 -0.339 0.000 2.604 459 A HA 0.496 4.759 4.320 -0.096 0.000 0.295 459 A C -1.653 175.761 177.584 -0.283 0.000 1.067 459 A CA -0.820 51.020 52.037 -0.328 0.000 0.683 459 A CB 0.603 19.488 19.000 -0.191 0.000 1.281 459 A HN 0.402 nan 8.150 nan 0.000 0.407 460 W N 0.799 122.093 121.300 -0.010 0.000 2.251 460 W HA 0.419 5.020 4.660 -0.098 0.000 0.327 460 W C 1.233 177.789 176.519 0.062 0.000 1.361 460 W CA 1.457 58.825 57.345 0.037 0.000 1.234 460 W CB 0.670 30.193 29.460 0.106 0.000 1.212 460 W HN 1.845 nan 8.180 nan 0.000 0.557 461 A N 3.119 126.120 122.820 0.301 0.000 2.829 461 A HA -0.089 4.173 4.320 -0.096 0.000 0.267 461 A C 1.658 179.334 177.584 0.152 0.000 1.370 461 A CA 1.863 54.041 52.037 0.236 0.000 0.900 461 A CB -1.961 17.178 19.000 0.230 0.000 1.044 461 A HN 2.216 nan 8.150 nan 0.000 0.691 462 G N -2.576 106.283 108.800 0.098 0.000 2.153 462 G HA2 -0.037 3.866 3.960 -0.096 0.000 0.252 462 G HA3 -0.037 3.866 3.960 -0.096 0.000 0.252 462 G C 1.066 175.989 174.900 0.039 0.000 0.994 462 G CA 1.842 46.962 45.100 0.034 0.000 0.698 462 G HN 2.529 nan 8.290 nan 0.000 0.521 463 S N -2.015 113.743 115.700 0.098 0.000 2.483 463 S HA 0.402 4.814 4.470 -0.096 0.000 0.280 463 S C 0.407 175.132 174.600 0.209 0.000 1.059 463 S CA 0.275 58.562 58.200 0.144 0.000 1.359 463 S CB 0.348 63.615 63.200 0.112 0.000 1.171 463 S HN 0.548 nan 8.310 nan 0.000 0.625 464 I N 3.308 123.986 120.570 0.181 0.000 2.353 464 I HA 0.440 4.552 4.170 -0.096 0.000 0.293 464 I C -2.672 173.484 176.117 0.066 0.000 0.992 464 I CA -2.664 58.741 61.300 0.176 0.000 1.268 464 I CB 1.277 39.429 38.000 0.252 0.000 1.387 464 I HN -0.070 nan 8.210 nan 0.000 0.478 465 P HA -0.139 nan 4.420 nan 0.000 0.259 465 P C 0.595 177.869 177.300 -0.043 0.000 1.163 465 P CA 0.127 63.049 63.100 -0.296 0.000 0.760 465 P CB 0.415 32.014 31.700 -0.169 0.000 0.762 466 L N 5.301 126.425 121.223 -0.165 0.000 2.043 466 L HA -0.216 4.067 4.340 -0.096 0.000 0.212 466 L C 1.821 178.898 176.870 0.344 0.000 1.075 466 L CA 2.032 56.883 54.840 0.018 0.000 0.752 466 L CB -0.902 41.092 42.059 -0.108 0.000 0.891 466 L HN 0.395 nan 8.230 nan 0.000 0.432 467 E N -0.100 120.158 120.200 0.096 0.000 2.494 467 E HA -0.219 4.074 4.350 -0.096 0.000 0.193 467 E C 1.777 178.362 176.600 -0.025 0.000 1.074 467 E CA 0.497 56.910 56.400 0.023 0.000 0.867 467 E CB -0.613 29.043 29.700 -0.074 0.000 0.924 467 E HN 0.641 nan 8.360 nan 0.000 0.502 468 K N 0.524 120.862 120.400 -0.104 0.000 2.160 468 K HA -0.120 4.142 4.320 -0.096 0.000 0.206 468 K C 0.578 176.811 176.600 -0.612 0.000 1.047 468 K CA 1.419 57.414 56.287 -0.488 0.000 0.930 468 K CB -0.158 31.806 32.500 -0.892 0.000 0.720 468 K HN 0.161 nan 8.250 nan 0.000 0.450 469 F N -0.472 119.554 119.950 0.128 0.000 2.639 469 F HA 0.109 4.580 4.527 -0.094 0.000 0.300 469 F C 1.358 177.298 175.800 0.234 0.000 1.109 469 F CA -0.596 57.465 58.000 0.103 0.000 1.335 469 F CB 0.461 39.402 39.000 -0.100 0.000 1.014 469 F HN -0.221 nan 8.300 nan 0.000 0.537 470 V N 0.295 120.311 119.914 0.170 0.000 2.332 470 V HA -0.337 3.726 4.120 -0.096 0.000 0.248 470 V C 2.166 178.298 176.094 0.063 0.000 1.055 470 V CA 2.486 64.773 62.300 -0.022 0.000 1.038 470 V CB -0.341 31.350 31.823 -0.220 0.000 0.651 470 V HN 0.320 nan 8.190 nan 0.000 0.450 471 D N -0.389 120.041 120.400 0.050 0.000 2.144 471 D HA -0.166 4.417 4.640 -0.096 0.000 0.200 471 D C 2.194 178.544 176.300 0.084 0.000 0.978 471 D CA 1.212 55.241 54.000 0.048 0.000 0.833 471 D CB -0.042 40.772 40.800 0.023 0.000 0.961 471 D HN 0.518 nan 8.370 nan 0.000 0.470 472 E N -0.544 119.737 120.200 0.134 0.000 2.110 472 E HA -0.129 4.163 4.350 -0.096 0.000 0.193 472 E C 2.210 178.886 176.600 0.126 0.000 0.988 472 E CA 0.749 57.231 56.400 0.137 0.000 0.804 472 E CB 0.161 29.989 29.700 0.213 0.000 0.745 472 E HN 0.194 nan 8.360 nan 0.000 0.458 473 V N 1.140 121.161 119.914 0.178 0.000 2.427 473 V HA -0.234 3.828 4.120 -0.096 0.000 0.248 473 V C 2.411 178.576 176.094 0.119 0.000 1.051 473 V CA 1.715 64.117 62.300 0.171 0.000 1.048 473 V CB -0.481 31.520 31.823 0.296 0.000 0.666 473 V HN 0.211 nan 8.190 nan 0.000 0.456 474 R N 0.142 120.702 120.500 0.099 0.000 2.073 474 R HA -0.176 4.106 4.340 -0.096 0.000 0.234 474 R C 2.299 178.630 176.300 0.053 0.000 1.134 474 R CA 1.692 57.831 56.100 0.065 0.000 0.952 474 R CB -0.158 30.169 30.300 0.044 0.000 0.850 474 R HN 0.480 nan 8.270 nan 0.000 0.433 475 E N 0.794 121.025 120.200 0.052 0.000 2.077 475 E HA -0.208 4.084 4.350 -0.096 0.000 0.193 475 E C 1.993 178.617 176.600 0.040 0.000 0.989 475 E CA 0.877 57.300 56.400 0.039 0.000 0.800 475 E CB -0.334 29.385 29.700 0.033 0.000 0.746 475 E HN 0.278 nan 8.360 nan 0.000 0.452 476 L N 1.342 122.594 121.223 0.048 0.000 2.046 476 L HA -0.129 4.153 4.340 -0.096 0.000 0.208 476 L C 2.228 179.113 176.870 0.025 0.000 1.077 476 L CA 1.646 56.509 54.840 0.037 0.000 0.747 476 L CB -0.206 41.887 42.059 0.056 0.000 0.896 476 L HN -0.085 nan 8.230 nan 0.000 0.432 477 R N -0.406 120.119 120.500 0.042 0.000 2.148 477 R HA -0.115 4.167 4.340 -0.096 0.000 0.227 477 R C 1.978 178.299 176.300 0.036 0.000 1.103 477 R CA 1.295 57.419 56.100 0.041 0.000 0.983 477 R CB -0.248 30.085 30.300 0.055 0.000 0.874 477 R HN 0.545 nan 8.270 nan 0.000 0.451 478 E N 0.669 120.890 120.200 0.035 0.000 2.338 478 E HA -0.140 4.153 4.350 -0.096 0.000 0.197 478 E C 1.430 178.054 176.600 0.040 0.000 1.007 478 E CA 0.899 57.319 56.400 0.033 0.000 0.849 478 E CB 0.042 29.760 29.700 0.030 0.000 0.774 478 E HN 0.530 nan 8.360 nan 0.000 0.506 479 I N -4.274 116.323 120.570 0.044 0.000 3.914 479 I HA 0.434 4.546 4.170 -0.096 0.000 0.333 479 I C 1.020 177.167 176.117 0.050 0.000 1.449 479 I CA 0.148 61.490 61.300 0.071 0.000 1.135 479 I CB 0.505 38.580 38.000 0.124 0.000 1.073 479 I HN 0.033 nan 8.210 nan 0.000 0.401 480 G N 1.025 109.843 108.800 0.030 0.000 2.157 480 G HA2 -0.215 3.687 3.960 -0.096 0.000 0.248 480 G HA3 -0.215 3.687 3.960 -0.096 0.000 0.248 480 G C 0.572 175.469 174.900 -0.005 0.000 0.979 480 G CA -0.181 44.940 45.100 0.034 0.000 0.650 480 G HN 0.843 nan 8.290 nan 0.000 0.529 481 G N -0.879 107.870 108.800 -0.086 0.000 2.616 481 G HA2 0.616 4.518 3.960 -0.096 0.000 0.268 481 G HA3 0.616 4.518 3.960 -0.096 0.000 0.268 481 G C -0.251 174.648 174.900 -0.001 0.000 1.213 481 G CA 0.750 45.730 45.100 -0.199 0.000 0.926 481 G HN 0.655 nan 8.290 nan 0.000 0.523 482 E N -2.110 118.121 120.200 0.051 0.000 2.423 482 E HA 0.533 4.825 4.350 -0.096 0.000 0.280 482 E C -0.765 175.875 176.600 0.066 0.000 1.030 482 E CA -0.522 55.948 56.400 0.117 0.000 0.812 482 E CB 1.915 31.713 29.700 0.163 0.000 1.313 482 E HN 0.888 nan 8.360 nan 0.000 0.456 483 V N -0.632 119.298 119.914 0.027 0.000 3.141 483 V HA 0.743 4.805 4.120 -0.096 0.000 0.312 483 V C -0.516 175.523 176.094 -0.093 0.000 1.157 483 V CA -0.814 61.460 62.300 -0.043 0.000 1.041 483 V CB 1.806 33.614 31.823 -0.027 0.000 1.071 483 V HN 0.671 nan 8.190 nan 0.000 0.441 484 I N 2.609 123.069 120.570 -0.184 0.000 2.465 484 I HA 0.474 4.587 4.170 -0.096 0.000 0.291 484 I C -0.994 175.002 176.117 -0.202 0.000 1.014 484 I CA -0.686 60.487 61.300 -0.212 0.000 1.093 484 I CB 2.006 39.762 38.000 -0.406 0.000 1.267 484 I HN 0.432 nan 8.210 nan 0.000 0.431 485 I N 5.191 125.668 120.570 -0.155 0.000 2.315 485 I HA 0.442 4.554 4.170 -0.096 0.000 0.291 485 I C 0.543 176.474 176.117 -0.311 0.000 1.006 485 I CA -0.280 60.879 61.300 -0.235 0.000 1.265 485 I CB 1.170 39.014 38.000 -0.259 0.000 1.387 485 I HN 0.546 nan 8.210 nan 0.000 0.475 486 A N 7.077 129.718 122.820 -0.298 0.000 2.312 486 A HA 0.824 5.086 4.320 -0.096 0.000 0.326 486 A C -0.967 176.495 177.584 -0.203 0.000 1.172 486 A CA -0.324 51.630 52.037 -0.138 0.000 0.821 486 A CB 0.616 19.677 19.000 0.102 0.000 1.166 486 A HN 0.461 nan 8.150 nan 0.000 0.493 487 F N 0.921 120.878 119.950 0.013 0.000 2.538 487 F HA 0.699 5.167 4.527 -0.097 0.000 0.325 487 F C 1.107 176.871 175.800 -0.060 0.000 1.066 487 F CA 0.681 58.697 58.000 0.027 0.000 0.946 487 F CB 1.965 40.968 39.000 0.005 0.000 1.199 487 F HN 1.209 nan 8.300 nan 0.000 0.473 488 G N 0.827 109.580 108.800 -0.079 0.000 2.603 488 G HA2 0.388 4.291 3.960 -0.096 0.000 0.245 488 G HA3 0.388 4.291 3.960 -0.096 0.000 0.245 488 G C 0.095 174.523 174.900 -0.787 0.000 1.195 488 G CA -0.145 44.541 45.100 -0.690 0.000 0.953 488 G HN 2.104 nan 8.290 nan 0.000 0.566 489 G N -2.223 106.024 108.800 -0.922 0.000 2.422 489 G HA2 0.448 4.351 3.960 -0.096 0.000 0.607 489 G HA3 0.448 4.351 3.960 -0.096 0.000 0.607 489 G C 1.062 175.724 174.900 -0.398 0.000 1.270 489 G CA 1.443 45.808 45.100 -1.226 0.000 0.992 489 G HN 2.362 nan 8.290 nan 0.000 0.499 490 A N -1.155 121.443 122.820 -0.370 0.000 1.972 490 A HA 0.441 4.703 4.320 -0.096 0.000 0.219 490 A C 1.260 178.801 177.584 -0.072 0.000 1.169 490 A CA 2.541 54.475 52.037 -0.172 0.000 0.635 490 A CB -0.255 18.630 19.000 -0.191 0.000 0.810 490 A HN 1.787 nan 8.150 nan 0.000 0.446 491 V N -1.313 118.572 119.914 -0.049 0.000 2.680 491 V HA 0.619 4.681 4.120 -0.096 0.000 0.309 491 V C 0.892 177.011 176.094 0.042 0.000 1.052 491 V CA -0.541 61.749 62.300 -0.017 0.000 0.908 491 V CB 1.259 33.081 31.823 -0.002 0.000 1.001 491 V HN 0.403 nan 8.190 nan 0.000 0.431 492 G N 3.209 111.969 108.800 -0.067 0.000 2.494 492 G HA2 0.527 4.429 3.960 -0.096 0.000 0.270 492 G HA3 0.527 4.429 3.960 -0.096 0.000 0.270 492 G C -2.420 172.515 174.900 0.058 0.000 1.423 492 G CA -0.950 44.116 45.100 -0.057 0.000 1.055 492 G HN 0.613 nan 8.290 nan 0.000 0.536 493 P HA 0.207 nan 4.420 nan 0.000 0.287 493 P C -0.973 176.484 177.300 0.262 0.000 1.281 493 P CA -0.069 63.088 63.100 0.096 0.000 0.781 493 P CB 0.518 32.303 31.700 0.142 0.000 0.903 494 Y N 1.495 121.850 120.300 0.092 0.000 2.379 494 Y HA 0.052 4.544 4.550 -0.097 0.000 0.337 494 Y C 2.274 178.260 175.900 0.144 0.000 1.238 494 Y CA -1.125 57.053 58.100 0.130 0.000 1.405 494 Y CB 0.900 39.432 38.460 0.119 0.000 1.310 494 Y HN 0.214 nan 8.280 nan 0.000 0.569 495 L N 1.459 122.894 121.223 0.353 0.000 2.083 495 L HA -0.259 4.024 4.340 -0.096 0.000 0.209 495 L C 2.359 179.379 176.870 0.250 0.000 1.083 495 L CA 1.167 56.167 54.840 0.267 0.000 0.752 495 L CB -0.515 41.693 42.059 0.247 0.000 0.899 495 L HN 0.852 nan 8.230 nan 0.000 0.433 496 C N -1.775 117.661 119.300 0.226 0.000 2.449 496 C HA -0.041 4.361 4.460 -0.096 0.000 0.283 496 C C 2.300 177.363 174.990 0.123 0.000 1.453 496 C CA -0.137 58.964 59.018 0.139 0.000 1.779 496 C CB -1.062 26.773 27.740 0.159 0.000 1.779 496 C HN 0.530 nan 8.230 nan 0.000 0.546 497 Q N 0.238 120.128 119.800 0.151 0.000 2.226 497 Q HA -0.079 4.203 4.340 -0.096 0.000 0.199 497 Q C 2.294 178.296 176.000 0.004 0.000 0.945 497 Q CA 1.178 57.016 55.803 0.058 0.000 0.861 497 Q CB -0.242 28.504 28.738 0.014 0.000 0.953 497 Q HN 0.658 nan 8.270 nan 0.000 0.490 498 Q N 1.338 121.134 119.800 -0.006 0.000 2.137 498 Q HA 0.070 4.353 4.340 -0.096 0.000 0.198 498 Q C 0.032 176.018 176.000 -0.024 0.000 0.960 498 Q CA 0.731 56.452 55.803 -0.136 0.000 0.847 498 Q CB -0.165 28.246 28.738 -0.545 0.000 0.915 498 Q HN 0.275 nan 8.270 nan 0.000 0.448 499 A N 0.513 123.410 122.820 0.129 0.000 2.567 499 A HA 0.153 4.415 4.320 -0.096 0.000 0.240 499 A C 1.144 178.664 177.584 -0.106 0.000 1.053 499 A CA 0.662 52.674 52.037 -0.041 0.000 0.755 499 A CB -0.017 18.906 19.000 -0.129 0.000 0.978 499 A HN 0.553 nan 8.150 nan 0.000 0.507 500 S N 1.266 116.876 115.700 -0.151 0.000 2.470 500 S HA 0.137 4.549 4.470 -0.096 0.000 0.225 500 S C 0.788 175.315 174.600 -0.121 0.000 1.006 500 S CA 0.861 58.993 58.200 -0.113 0.000 0.934 500 S CB -0.438 62.702 63.200 -0.100 0.000 0.778 500 S HN 1.514 nan 8.310 nan 0.000 0.517 501 T N -2.784 111.669 114.554 -0.168 0.000 2.883 501 T HA 0.580 4.872 4.350 -0.096 0.000 0.301 501 T C -2.920 171.674 174.700 -0.177 0.000 1.158 501 T CA -1.683 60.327 62.100 -0.149 0.000 1.007 501 T CB 1.560 70.342 68.868 -0.143 0.000 1.186 501 T HN -0.254 nan 8.240 nan 0.000 0.499 502 P HA 0.016 nan 4.420 nan 0.000 0.218 502 P C 1.071 178.273 177.300 -0.163 0.000 1.149 502 P CA 0.888 63.907 63.100 -0.135 0.000 0.817 502 P CB 0.132 31.777 31.700 -0.090 0.000 0.785 503 E N -0.556 119.549 120.200 -0.159 0.000 2.051 503 E HA -0.221 4.071 4.350 -0.096 0.000 0.192 503 E C 2.108 178.555 176.600 -0.254 0.000 0.991 503 E CA 1.143 57.446 56.400 -0.162 0.000 0.799 503 E CB -0.834 28.787 29.700 -0.132 0.000 0.748 503 E HN 0.177 nan 8.360 nan 0.000 0.449 504 Q N 0.263 119.850 119.800 -0.354 0.000 2.079 504 Q HA -0.108 4.174 4.340 -0.096 0.000 0.200 504 Q C 1.990 177.519 176.000 -0.785 0.000 0.974 504 Q CA 1.011 56.443 55.803 -0.618 0.000 0.840 504 Q CB -0.357 27.960 28.738 -0.703 0.000 0.898 504 Q HN 0.319 nan 8.270 nan 0.000 0.430 505 L N 0.189 121.085 121.223 -0.545 0.000 2.017 505 L HA -0.012 4.270 4.340 -0.096 0.000 0.208 505 L C 2.110 178.697 176.870 -0.471 0.000 1.073 505 L CA 2.317 56.870 54.840 -0.477 0.000 0.745 505 L CB -1.236 40.598 42.059 -0.374 0.000 0.894 505 L HN 0.258 nan 8.230 nan 0.000 0.432 506 A N -0.915 121.740 122.820 -0.275 0.000 1.902 506 A HA -0.268 3.994 4.320 -0.096 0.000 0.217 506 A C 2.323 179.885 177.584 -0.037 0.000 1.181 506 A CA 1.752 53.736 52.037 -0.087 0.000 0.623 506 A CB -0.756 18.218 19.000 -0.042 0.000 0.818 506 A HN 0.630 nan 8.150 nan 0.000 0.443 507 E N -1.145 118.978 120.200 -0.129 0.000 2.085 507 E HA -0.234 4.058 4.350 -0.096 0.000 0.194 507 E C 1.794 178.455 176.600 0.102 0.000 0.994 507 E CA 1.483 57.846 56.400 -0.061 0.000 0.801 507 E CB -0.207 29.380 29.700 -0.188 0.000 0.743 507 E HN 0.781 nan 8.360 nan 0.000 0.453 508 W N 0.050 121.324 121.300 -0.043 0.000 2.381 508 W HA -0.138 4.464 4.660 -0.097 0.000 0.301 508 W C 2.103 178.697 176.519 0.125 0.000 1.205 508 W CA 0.714 58.063 57.345 0.006 0.000 1.285 508 W CB -1.331 28.091 29.460 -0.062 0.000 1.133 508 W HN 0.282 nan 8.180 nan 0.000 0.521 509 Y N -0.057 120.400 120.300 0.261 0.000 2.181 509 Y HA -0.230 4.263 4.550 -0.095 0.000 0.288 509 Y C 2.487 178.502 175.900 0.192 0.000 1.146 509 Y CA 0.865 59.053 58.100 0.148 0.000 1.164 509 Y CB -0.673 37.769 38.460 -0.030 0.000 0.982 509 Y HN -0.221 nan 8.280 nan 0.000 0.515 510 I N 0.300 121.057 120.570 0.311 0.000 2.394 510 I HA -0.298 3.815 4.170 -0.096 0.000 0.251 510 I C 2.473 178.725 176.117 0.225 0.000 1.136 510 I CA 1.294 62.725 61.300 0.219 0.000 1.425 510 I CB -0.299 37.788 38.000 0.144 0.000 1.079 510 I HN 0.163 nan 8.210 nan 0.000 0.425 511 K N 1.042 121.589 120.400 0.246 0.000 2.097 511 K HA -0.150 4.112 4.320 -0.096 0.000 0.206 511 K C 2.058 178.798 176.600 0.232 0.000 1.049 511 K CA 1.336 57.755 56.287 0.221 0.000 0.933 511 K CB 0.085 32.727 32.500 0.238 0.000 0.717 511 K HN 0.110 nan 8.250 nan 0.000 0.442 512 V N 1.605 121.696 119.914 0.295 0.000 2.307 512 V HA -0.246 3.817 4.120 -0.096 0.000 0.245 512 V C 2.294 178.590 176.094 0.335 0.000 1.045 512 V CA 1.689 64.176 62.300 0.311 0.000 1.024 512 V CB -0.325 31.720 31.823 0.371 0.000 0.651 512 V HN 0.316 nan 8.190 nan 0.000 0.449 513 I N 0.387 121.142 120.570 0.309 0.000 2.163 513 I HA -0.275 3.838 4.170 -0.096 0.000 0.243 513 I C 2.274 178.552 176.117 0.268 0.000 1.085 513 I CA 1.836 63.301 61.300 0.274 0.000 1.347 513 I CB -0.517 37.609 38.000 0.209 0.000 1.044 513 I HN 0.332 nan 8.210 nan 0.000 0.408 514 D N 0.148 120.685 120.400 0.229 0.000 2.144 514 D HA -0.125 4.457 4.640 -0.096 0.000 0.200 514 D C 2.211 178.595 176.300 0.140 0.000 0.978 514 D CA 1.376 55.491 54.000 0.192 0.000 0.833 514 D CB -0.410 40.488 40.800 0.163 0.000 0.961 514 D HN 0.279 nan 8.370 nan 0.000 0.470 515 T N -0.415 114.217 114.554 0.129 0.000 2.821 515 T HA -0.142 4.150 4.350 -0.096 0.000 0.267 515 T C 1.253 175.845 174.700 -0.180 0.000 1.046 515 T CA 0.931 63.019 62.100 -0.019 0.000 1.139 515 T CB -0.197 68.666 68.868 -0.009 0.000 0.871 515 T HN 0.248 nan 8.240 nan 0.000 0.454 516 Y N 0.786 121.170 120.300 0.140 0.000 2.467 516 Y HA 0.356 4.849 4.550 -0.095 0.000 0.250 516 Y C 1.096 177.081 175.900 0.141 0.000 1.155 516 Y CA -0.854 57.332 58.100 0.143 0.000 1.249 516 Y CB -0.254 38.302 38.460 0.160 0.000 1.146 516 Y HN 0.220 nan 8.280 nan 0.000 0.524 517 N N 0.699 119.545 118.700 0.243 0.000 2.727 517 N HA -0.210 4.472 4.740 -0.096 0.000 0.249 517 N C -0.192 175.487 175.510 0.281 0.000 1.048 517 N CA -0.040 53.154 53.050 0.241 0.000 0.714 517 N CB -0.530 38.052 38.487 0.160 0.000 0.959 517 N HN 0.322 nan 8.380 nan 0.000 0.544 518 A N 0.264 123.267 122.820 0.305 0.000 2.445 518 A HA 0.285 4.547 4.320 -0.096 0.000 0.242 518 A C 1.418 179.165 177.584 0.271 0.000 1.075 518 A CA 0.831 53.026 52.037 0.262 0.000 0.777 518 A CB 0.407 19.548 19.000 0.234 0.000 1.013 518 A HN 0.607 nan 8.150 nan 0.000 0.493 519 T N -1.651 113.037 114.554 0.224 0.000 3.043 519 T HA 0.352 4.644 4.350 -0.096 0.000 0.272 519 T C -0.230 174.541 174.700 0.118 0.000 0.990 519 T CA 0.184 62.409 62.100 0.209 0.000 0.897 519 T CB -0.282 68.697 68.868 0.186 0.000 1.111 519 T HN 0.593 nan 8.240 nan 0.000 0.529 520 Y N 0.535 120.852 120.300 0.029 0.000 2.399 520 Y HA 0.559 5.052 4.550 -0.095 0.000 0.327 520 Y C -1.743 174.141 175.900 -0.027 0.000 1.111 520 Y CA -1.413 56.680 58.100 -0.012 0.000 1.047 520 Y CB 1.506 39.909 38.460 -0.095 0.000 1.259 520 Y HN 0.067 nan 8.280 nan 0.000 0.434 521 L N 4.159 125.570 121.223 0.314 0.000 2.342 521 L HA 0.528 4.810 4.340 -0.096 0.000 0.271 521 L C -1.322 175.394 176.870 -0.258 0.000 1.008 521 L CA -0.861 53.959 54.840 -0.033 0.000 0.818 521 L CB 2.067 44.006 42.059 -0.200 0.000 1.296 521 L HN 0.579 nan 8.230 nan 0.000 0.427 522 D N 1.105 121.247 120.400 -0.431 0.000 2.502 522 D HA 0.446 5.029 4.640 -0.096 0.000 0.249 522 D C -1.427 174.561 176.300 -0.520 0.000 1.092 522 D CA -0.213 53.564 54.000 -0.372 0.000 0.839 522 D CB 1.154 41.883 40.800 -0.118 0.000 1.264 522 D HN 0.134 nan 8.370 nan 0.000 0.511 523 F N 2.566 122.443 119.950 -0.122 0.000 2.308 523 F HA 0.226 4.694 4.527 -0.097 0.000 0.370 523 F C 0.534 176.342 175.800 0.013 0.000 1.100 523 F CA -0.928 57.006 58.000 -0.111 0.000 1.108 523 F CB 1.080 39.880 39.000 -0.332 0.000 1.293 523 F HN 0.214 nan 8.300 nan 0.000 0.478 524 D N 5.667 126.150 120.400 0.139 0.000 2.441 524 D HA 0.242 4.824 4.640 -0.096 0.000 0.221 524 D C -0.352 175.907 176.300 -0.068 0.000 1.156 524 D CA -0.030 54.016 54.000 0.077 0.000 0.896 524 D CB 0.429 41.289 40.800 0.099 0.000 1.028 524 D HN 0.421 nan 8.370 nan 0.000 0.509 525 I N 3.300 123.910 120.570 0.067 0.000 2.306 525 I HA 0.185 4.297 4.170 -0.096 0.000 0.288 525 I C 0.990 177.204 176.117 0.161 0.000 1.036 525 I CA -0.272 61.101 61.300 0.121 0.000 1.221 525 I CB 1.196 39.315 38.000 0.198 0.000 1.385 525 I HN 0.228 nan 8.210 nan 0.000 0.472 526 E N 4.553 124.881 120.200 0.213 0.000 2.583 526 E HA 0.381 4.673 4.350 -0.096 0.000 0.213 526 E C 0.156 176.824 176.600 0.113 0.000 0.989 526 E CA -0.211 56.264 56.400 0.126 0.000 0.991 526 E CB 1.204 30.928 29.700 0.040 0.000 1.040 526 E HN 0.706 nan 8.360 nan 0.000 0.481 527 A N 0.542 123.460 122.820 0.164 0.000 2.437 527 A HA 0.736 4.999 4.320 -0.096 0.000 0.292 527 A C 0.133 177.745 177.584 0.047 0.000 1.173 527 A CA -0.415 51.630 52.037 0.014 0.000 0.785 527 A CB 1.011 19.880 19.000 -0.217 0.000 1.351 527 A HN 0.111 nan 8.150 nan 0.000 0.431 528 G N -0.165 108.631 108.800 -0.007 0.000 2.378 528 G HA2 0.519 4.421 3.960 -0.096 0.000 0.255 528 G HA3 0.519 4.421 3.960 -0.096 0.000 0.255 528 G C -0.068 174.843 174.900 0.018 0.000 1.270 528 G CA 0.392 45.498 45.100 0.011 0.000 0.876 528 G HN 1.331 nan 8.290 nan 0.000 0.521 529 I N -1.296 119.304 120.570 0.050 0.000 3.264 529 I HA 0.549 4.661 4.170 -0.096 0.000 0.315 529 I C -1.330 174.806 176.117 0.032 0.000 1.154 529 I CA -1.357 59.980 61.300 0.062 0.000 0.962 529 I CB 2.684 40.766 38.000 0.136 0.000 1.265 529 I HN 0.255 nan 8.210 nan 0.000 0.463 530 D N 2.329 122.743 120.400 0.023 0.000 2.441 530 D HA 0.423 5.006 4.640 -0.096 0.000 0.221 530 D C 0.959 177.256 176.300 -0.004 0.000 1.156 530 D CA 0.029 54.029 54.000 -0.000 0.000 0.896 530 D CB 1.650 42.444 40.800 -0.011 0.000 1.028 530 D HN 0.726 nan 8.370 nan 0.000 0.509 531 A N 3.772 126.586 122.820 -0.011 0.000 1.978 531 A HA -0.202 4.060 4.320 -0.096 0.000 0.220 531 A C 1.868 179.426 177.584 -0.043 0.000 1.170 531 A CA 1.309 53.330 52.037 -0.027 0.000 0.636 531 A CB -0.184 18.791 19.000 -0.042 0.000 0.810 531 A HN 0.653 nan 8.150 nan 0.000 0.448 532 D N -0.381 119.994 120.400 -0.041 0.000 2.117 532 D HA -0.181 4.401 4.640 -0.096 0.000 0.198 532 D C 1.948 178.222 176.300 -0.044 0.000 0.982 532 D CA 1.556 55.529 54.000 -0.045 0.000 0.828 532 D CB -0.115 40.660 40.800 -0.042 0.000 0.967 532 D HN 0.548 nan 8.370 nan 0.000 0.464 533 K N -0.007 120.368 120.400 -0.041 0.000 2.057 533 K HA -0.152 4.110 4.320 -0.096 0.000 0.206 533 K C 2.399 178.968 176.600 -0.052 0.000 1.050 533 K CA 0.598 56.856 56.287 -0.047 0.000 0.935 533 K CB -0.189 32.284 32.500 -0.045 0.000 0.715 533 K HN 0.065 nan 8.250 nan 0.000 0.439 534 L N 1.105 122.301 121.223 -0.044 0.000 2.017 534 L HA -0.087 4.195 4.340 -0.096 0.000 0.208 534 L C 2.203 179.024 176.870 -0.081 0.000 1.073 534 L CA 2.149 56.953 54.840 -0.061 0.000 0.745 534 L CB -0.835 41.188 42.059 -0.060 0.000 0.894 534 L HN 0.227 nan 8.230 nan 0.000 0.432 535 A N -0.757 122.024 122.820 -0.064 0.000 1.877 535 A HA -0.229 4.033 4.320 -0.096 0.000 0.216 535 A C 2.019 179.584 177.584 -0.031 0.000 1.186 535 A CA 1.927 53.936 52.037 -0.048 0.000 0.620 535 A CB -0.907 18.066 19.000 -0.046 0.000 0.822 535 A HN 0.563 nan 8.150 nan 0.000 0.443 536 D N 0.021 120.399 120.400 -0.037 0.000 2.144 536 D HA -0.056 4.527 4.640 -0.096 0.000 0.199 536 D C 2.192 178.475 176.300 -0.029 0.000 0.984 536 D CA 1.440 55.422 54.000 -0.031 0.000 0.834 536 D CB -0.355 40.421 40.800 -0.041 0.000 0.955 536 D HN 0.449 nan 8.370 nan 0.000 0.465 537 A N 0.737 123.531 122.820 -0.043 0.000 1.898 537 A HA -0.071 4.191 4.320 -0.096 0.000 0.216 537 A C 2.365 179.953 177.584 0.007 0.000 1.181 537 A CA 0.686 52.702 52.037 -0.035 0.000 0.620 537 A CB -0.684 18.281 19.000 -0.059 0.000 0.819 537 A HN 0.189 nan 8.150 nan 0.000 0.442 538 L N -0.533 120.671 121.223 -0.032 0.000 2.275 538 L HA -0.104 4.178 4.340 -0.096 0.000 0.215 538 L C 2.358 179.310 176.870 0.137 0.000 1.119 538 L CA 0.529 55.350 54.840 -0.032 0.000 0.790 538 L CB -0.456 41.483 42.059 -0.201 0.000 0.919 538 L HN 0.372 nan 8.230 nan 0.000 0.443 539 L N -0.451 120.820 121.223 0.080 0.000 2.141 539 L HA -0.198 4.085 4.340 -0.096 0.000 0.209 539 L C 2.410 179.319 176.870 0.065 0.000 1.094 539 L CA 1.211 56.098 54.840 0.079 0.000 0.763 539 L CB -0.234 41.847 42.059 0.037 0.000 0.908 539 L HN 0.232 nan 8.230 nan 0.000 0.437 540 I N -1.203 119.396 120.570 0.047 0.000 2.233 540 I HA -0.224 3.889 4.170 -0.096 0.000 0.243 540 I C 2.423 178.573 176.117 0.055 0.000 1.093 540 I CA 0.818 62.138 61.300 0.033 0.000 1.380 540 I CB -0.217 37.788 38.000 0.009 0.000 1.067 540 I HN -0.017 nan 8.210 nan 0.000 0.413 541 V N 1.647 121.623 119.914 0.102 0.000 2.287 541 V HA -0.315 3.747 4.120 -0.096 0.000 0.248 541 V C 2.568 178.736 176.094 0.123 0.000 1.053 541 V CA 2.389 64.775 62.300 0.144 0.000 1.027 541 V CB -1.032 30.930 31.823 0.232 0.000 0.646 541 V HN 0.615 nan 8.190 nan 0.000 0.447 542 Q N 0.546 120.460 119.800 0.189 0.000 2.224 542 Q HA -0.225 4.058 4.340 -0.096 0.000 0.203 542 Q C 2.271 178.240 176.000 -0.052 0.000 0.970 542 Q CA 1.723 57.529 55.803 0.005 0.000 0.865 542 Q CB -0.417 28.314 28.738 -0.013 0.000 0.922 542 Q HN 0.604 nan 8.270 nan 0.000 0.445 543 R N 0.992 121.490 120.500 -0.004 0.000 2.073 543 R HA -0.077 4.205 4.340 -0.096 0.000 0.229 543 R C 1.720 178.006 176.300 -0.024 0.000 1.120 543 R CA 1.503 57.597 56.100 -0.010 0.000 0.967 543 R CB 0.152 30.457 30.300 0.009 0.000 0.862 543 R HN 0.372 nan 8.270 nan 0.000 0.436 544 E N -0.409 119.771 120.200 -0.033 0.000 2.230 544 E HA -0.014 4.278 4.350 -0.096 0.000 0.192 544 E C 0.092 176.599 176.600 -0.156 0.000 0.987 544 E CA 0.472 56.849 56.400 -0.039 0.000 0.841 544 E CB 0.443 30.138 29.700 -0.008 0.000 0.783 544 E HN 0.076 nan 8.360 nan 0.000 0.481 545 R N 0.889 121.192 120.500 -0.329 0.000 2.681 545 R HA 0.149 4.431 4.340 -0.096 0.000 0.277 545 R C -2.184 173.623 176.300 -0.821 0.000 1.563 545 R CA -1.449 54.106 56.100 -0.908 0.000 1.673 545 R CB 0.649 30.490 30.300 -0.764 0.000 1.258 545 R HN 0.083 nan 8.270 nan 0.000 0.650 546 P HA -0.132 nan 4.420 nan 0.000 0.226 546 P C 0.603 177.832 177.300 -0.118 0.000 1.146 546 P CA 0.857 63.842 63.100 -0.192 0.000 0.773 546 P CB 0.011 31.715 31.700 0.006 0.000 0.772 547 W N -0.848 120.410 121.300 -0.070 0.000 3.278 547 W HA 0.392 4.994 4.660 -0.096 0.000 0.308 547 W C -0.281 176.162 176.519 -0.127 0.000 1.253 547 W CA -0.387 56.905 57.345 -0.088 0.000 1.759 547 W CB -0.869 28.562 29.460 -0.047 0.000 1.093 547 W HN -0.395 nan 8.180 nan 0.000 0.648 548 V N 3.502 123.146 119.914 -0.449 0.000 2.406 548 V HA 0.183 4.246 4.120 -0.096 0.000 0.272 548 V C 0.450 176.260 176.094 -0.473 0.000 1.043 548 V CA -0.977 61.122 62.300 -0.335 0.000 0.915 548 V CB 0.659 32.321 31.823 -0.268 0.000 0.988 548 V HN -0.017 nan 8.190 nan 0.000 0.466 549 K N 4.655 124.777 120.400 -0.463 0.000 2.154 549 K HA 0.578 4.841 4.320 -0.096 0.000 0.264 549 K C -0.877 175.592 176.600 -0.218 0.000 1.008 549 K CA -0.123 55.776 56.287 -0.646 0.000 0.937 549 K CB 1.103 32.873 32.500 -1.216 0.000 1.002 549 K HN 0.503 nan 8.250 nan 0.000 0.469 550 F N 0.400 120.311 119.950 -0.065 0.000 2.467 550 F HA 0.240 4.709 4.527 -0.097 0.000 0.336 550 F C 0.472 176.384 175.800 0.186 0.000 1.123 550 F CA -1.004 57.051 58.000 0.091 0.000 0.964 550 F CB 2.163 41.263 39.000 0.166 0.000 1.136 550 F HN 0.401 nan 8.300 nan 0.000 0.447 551 S N 3.498 119.360 115.700 0.271 0.000 2.503 551 S HA 0.730 5.143 4.470 -0.096 0.000 0.301 551 S C -1.278 173.258 174.600 -0.107 0.000 1.087 551 S CA -0.434 57.907 58.200 0.235 0.000 1.042 551 S CB 0.790 64.114 63.200 0.206 0.000 1.043 551 S HN 0.420 nan 8.310 nan 0.000 0.489 552 F N 2.061 122.205 119.950 0.323 0.000 2.460 552 F HA 0.376 4.844 4.527 -0.099 0.000 0.341 552 F C 0.447 176.389 175.800 0.237 0.000 1.130 552 F CA -0.547 57.627 58.000 0.291 0.000 0.962 552 F CB 2.212 41.364 39.000 0.253 0.000 1.171 552 F HN 0.367 nan 8.300 nan 0.000 0.436 553 T N 5.638 120.390 114.554 0.331 0.000 2.758 553 T HA 0.768 5.060 4.350 -0.096 0.000 0.285 553 T C -0.415 174.416 174.700 0.219 0.000 0.981 553 T CA -0.425 61.834 62.100 0.265 0.000 0.965 553 T CB 0.487 69.515 68.868 0.267 0.000 0.927 553 T HN 0.330 nan 8.240 nan 0.000 0.448 554 L N 4.255 125.596 121.223 0.196 0.000 2.376 554 L HA 0.564 4.846 4.340 -0.096 0.000 0.258 554 L C -2.625 174.322 176.870 0.128 0.000 1.013 554 L CA -2.946 51.992 54.840 0.163 0.000 0.822 554 L CB 2.084 44.257 42.059 0.191 0.000 1.388 554 L HN 0.303 nan 8.230 nan 0.000 0.413 555 P HA 0.145 nan 4.420 nan 0.000 0.269 555 P C -0.995 176.390 177.300 0.141 0.000 1.215 555 P CA -0.130 63.036 63.100 0.109 0.000 0.780 555 P CB 0.954 32.715 31.700 0.101 0.000 0.898 556 S N 0.313 116.122 115.700 0.180 0.000 2.638 556 S HA 0.703 5.116 4.470 -0.096 0.000 0.274 556 S C -1.766 172.991 174.600 0.261 0.000 1.157 556 S CA -0.718 57.596 58.200 0.190 0.000 0.826 556 S CB 2.074 65.379 63.200 0.174 0.000 1.139 556 S HN 0.454 nan 8.310 nan 0.000 0.474 557 D N 0.179 120.651 120.400 0.120 0.000 2.927 557 D HA 0.354 4.936 4.640 -0.096 0.000 0.219 557 D C -2.290 173.917 176.300 -0.155 0.000 1.248 557 D CA -1.844 52.143 54.000 -0.022 0.000 0.861 557 D CB 2.506 43.412 40.800 0.176 0.000 1.677 557 D HN 0.307 nan 8.370 nan 0.000 0.511 558 P HA -0.002 nan 4.420 nan 0.000 0.228 558 P C 1.016 178.307 177.300 -0.016 0.000 1.151 558 P CA 0.630 63.584 63.100 -0.243 0.000 0.770 558 P CB 0.289 31.739 31.700 -0.418 0.000 0.786 559 G N -0.021 108.850 108.800 0.118 0.000 2.838 559 G HA2 0.105 4.007 3.960 -0.096 0.000 0.210 559 G HA3 0.105 4.007 3.960 -0.096 0.000 0.210 559 G C 1.348 176.275 174.900 0.046 0.000 1.153 559 G CA 0.146 45.322 45.100 0.126 0.000 0.778 559 G HN 0.453 nan 8.290 nan 0.000 0.539 560 I N -5.047 115.541 120.570 0.031 0.000 4.779 560 I HA 0.482 4.594 4.170 -0.096 0.000 0.339 560 I C 1.110 177.209 176.117 -0.029 0.000 1.293 560 I CA 0.338 61.638 61.300 -0.001 0.000 1.324 560 I CB 0.608 38.614 38.000 0.010 0.000 1.424 560 I HN 0.237 nan 8.210 nan 0.000 0.489 561 G N 3.243 112.037 108.800 -0.010 0.000 2.554 561 G HA2 -0.210 3.692 3.960 -0.096 0.000 0.253 561 G HA3 -0.210 3.692 3.960 -0.096 0.000 0.253 561 G C -0.335 174.574 174.900 0.015 0.000 1.172 561 G CA 0.030 45.123 45.100 -0.011 0.000 0.950 561 G HN 0.294 nan 8.290 nan 0.000 0.557 562 L N 1.506 122.723 121.223 -0.011 0.000 2.417 562 L HA 0.560 4.843 4.340 -0.096 0.000 0.268 562 L C 1.554 178.460 176.870 0.061 0.000 1.158 562 L CA 0.050 54.923 54.840 0.055 0.000 0.819 562 L CB 0.957 43.072 42.059 0.095 0.000 1.112 562 L HN 1.051 nan 8.230 nan 0.000 0.458 563 A N 2.129 125.012 122.820 0.104 0.000 3.770 563 A HA 0.387 4.650 4.320 -0.096 0.000 0.186 563 A C 1.668 179.328 177.584 0.126 0.000 1.796 563 A CA 0.552 52.650 52.037 0.101 0.000 1.822 563 A CB -1.295 17.764 19.000 0.099 0.000 1.392 563 A HN 0.798 nan 8.150 nan 0.000 0.461 564 G N -0.727 108.135 108.800 0.104 0.000 2.470 564 G HA2 0.079 3.981 3.960 -0.096 0.000 0.220 564 G HA3 0.079 3.981 3.960 -0.096 0.000 0.220 564 G C 1.315 176.279 174.900 0.106 0.000 1.121 564 G CA 1.343 46.498 45.100 0.093 0.000 0.766 564 G HN 1.006 nan 8.290 nan 0.000 0.553 565 G N -0.225 108.652 108.800 0.128 0.000 2.479 565 G HA2 -0.280 3.622 3.960 -0.096 0.000 0.220 565 G HA3 -0.280 3.622 3.960 -0.096 0.000 0.220 565 G C 1.533 176.526 174.900 0.155 0.000 1.115 565 G CA 0.944 46.125 45.100 0.135 0.000 0.757 565 G HN 0.398 nan 8.290 nan 0.000 0.560 566 Y N 2.104 122.416 120.300 0.020 0.000 2.224 566 Y HA -0.056 4.441 4.550 -0.090 0.000 0.289 566 Y C 2.664 178.543 175.900 -0.035 0.000 1.146 566 Y CA 1.063 59.161 58.100 -0.003 0.000 1.182 566 Y CB -0.668 37.793 38.460 0.002 0.000 0.983 566 Y HN 0.115 nan 8.280 nan 0.000 0.524 567 G N 0.086 108.854 108.800 -0.052 0.000 2.432 567 G HA2 -0.215 3.688 3.960 -0.096 0.000 0.219 567 G HA3 -0.215 3.688 3.960 -0.096 0.000 0.219 567 G C 1.805 176.610 174.900 -0.158 0.000 1.135 567 G CA 1.063 46.066 45.100 -0.163 0.000 0.767 567 G HN 0.483 nan 8.290 nan 0.000 0.550 568 I N 0.811 121.324 120.570 -0.095 0.000 2.202 568 I HA -0.125 3.987 4.170 -0.096 0.000 0.242 568 I C 2.458 178.434 176.117 -0.234 0.000 1.091 568 I CA 0.588 61.815 61.300 -0.122 0.000 1.368 568 I CB -0.145 37.824 38.000 -0.051 0.000 1.058 568 I HN 0.066 nan 8.210 nan 0.000 0.410 569 I N 0.792 121.226 120.570 -0.227 0.000 2.315 569 I HA -0.218 3.894 4.170 -0.096 0.000 0.248 569 I C 2.414 178.369 176.117 -0.270 0.000 1.117 569 I CA 1.554 62.695 61.300 -0.264 0.000 1.404 569 I CB -1.315 36.633 38.000 -0.085 0.000 1.071 569 I HN 0.331 nan 8.210 nan 0.000 0.419 570 E N 0.519 120.511 120.200 -0.346 0.000 2.085 570 E HA -0.188 4.104 4.350 -0.096 0.000 0.194 570 E C 2.116 178.559 176.600 -0.262 0.000 0.994 570 E CA 1.953 58.126 56.400 -0.379 0.000 0.801 570 E CB -0.145 29.273 29.700 -0.469 0.000 0.743 570 E HN 0.447 nan 8.360 nan 0.000 0.453 571 T N 1.080 115.503 114.554 -0.218 0.000 2.737 571 T HA -0.134 4.158 4.350 -0.096 0.000 0.265 571 T C 1.825 176.442 174.700 -0.140 0.000 1.038 571 T CA 1.001 63.006 62.100 -0.158 0.000 1.144 571 T CB -0.042 68.747 68.868 -0.131 0.000 0.866 571 T HN 0.066 nan 8.240 nan 0.000 0.434 572 M N 1.353 120.850 119.600 -0.171 0.000 2.080 572 M HA -0.013 4.409 4.480 -0.096 0.000 0.260 572 M C 2.823 179.089 176.300 -0.057 0.000 1.068 572 M CA 1.561 56.788 55.300 -0.123 0.000 1.109 572 M CB -1.626 30.834 32.600 -0.232 0.000 1.342 572 M HN 0.317 nan 8.290 nan 0.000 0.405 573 A N 0.120 122.885 122.820 -0.091 0.000 1.877 573 A HA -0.217 4.045 4.320 -0.096 0.000 0.216 573 A C 2.284 179.820 177.584 -0.079 0.000 1.186 573 A CA 2.250 54.243 52.037 -0.073 0.000 0.620 573 A CB -0.602 18.205 19.000 -0.321 0.000 0.822 573 A HN 0.391 nan 8.150 nan 0.000 0.443 574 K N 0.157 120.487 120.400 -0.116 0.000 2.097 574 K HA -0.078 4.184 4.320 -0.096 0.000 0.206 574 K C 1.748 178.317 176.600 -0.052 0.000 1.049 574 K CA 1.594 57.827 56.287 -0.090 0.000 0.933 574 K CB -0.133 32.304 32.500 -0.105 0.000 0.717 574 K HN 0.281 nan 8.250 nan 0.000 0.442 575 K N -0.798 119.575 120.400 -0.045 0.000 2.365 575 K HA 0.048 4.310 4.320 -0.096 0.000 0.199 575 K C 0.834 177.435 176.600 0.002 0.000 1.045 575 K CA 1.001 57.274 56.287 -0.023 0.000 0.962 575 K CB 0.027 32.512 32.500 -0.024 0.000 0.759 575 K HN 0.492 nan 8.250 nan 0.000 0.469 576 G N 1.073 109.882 108.800 0.015 0.000 2.131 576 G HA2 -0.205 3.698 3.960 -0.096 0.000 0.223 576 G HA3 -0.205 3.698 3.960 -0.096 0.000 0.223 576 G C 0.006 174.946 174.900 0.067 0.000 0.990 576 G CA 0.032 45.155 45.100 0.038 0.000 0.671 576 G HN 0.086 nan 8.290 nan 0.000 0.521 577 V N 2.308 122.276 119.914 0.089 0.000 2.530 577 V HA 0.411 4.473 4.120 -0.096 0.000 0.282 577 V C 1.402 177.617 176.094 0.202 0.000 1.048 577 V CA -0.294 62.106 62.300 0.166 0.000 0.997 577 V CB 1.089 33.022 31.823 0.183 0.000 0.987 577 V HN 0.655 nan 8.190 nan 0.000 0.477 578 R N 3.758 124.375 120.500 0.195 0.000 2.570 578 R HA 0.372 4.654 4.340 -0.096 0.000 0.277 578 R C -1.155 175.330 176.300 0.310 0.000 1.039 578 R CA -0.355 55.825 56.100 0.132 0.000 1.065 578 R CB 0.355 30.608 30.300 -0.078 0.000 0.964 578 R HN 0.359 nan 8.270 nan 0.000 0.428 579 V N 3.710 123.768 119.914 0.240 0.000 2.340 579 V HA 0.076 4.138 4.120 -0.096 0.000 0.277 579 V C 0.010 176.235 176.094 0.219 0.000 1.017 579 V CA -0.523 61.991 62.300 0.357 0.000 0.820 579 V CB 1.208 33.193 31.823 0.269 0.000 1.028 579 V HN 0.909 nan 8.190 nan 0.000 0.436 580 D N 2.997 123.551 120.400 0.258 0.000 2.249 580 D HA 0.052 4.634 4.640 -0.096 0.000 0.205 580 D C 0.960 177.427 176.300 0.279 0.000 0.962 580 D CA 0.593 54.698 54.000 0.174 0.000 0.860 580 D CB 1.018 41.852 40.800 0.057 0.000 0.955 580 D HN 0.419 nan 8.370 nan 0.000 0.505 581 R N 0.377 121.111 120.500 0.390 0.000 2.535 581 R HA 0.370 4.652 4.340 -0.096 0.000 0.274 581 R C -2.100 174.443 176.300 0.406 0.000 1.090 581 R CA -0.385 55.940 56.100 0.375 0.000 0.930 581 R CB 2.026 32.582 30.300 0.426 0.000 1.223 581 R HN -0.271 nan 8.270 nan 0.000 0.441 582 V N 4.063 124.173 119.914 0.326 0.000 2.376 582 V HA 0.323 4.385 4.120 -0.096 0.000 0.287 582 V C -0.711 175.548 176.094 0.276 0.000 1.015 582 V CA -0.812 61.684 62.300 0.327 0.000 0.834 582 V CB 1.375 33.361 31.823 0.271 0.000 1.001 582 V HN 0.702 nan 8.190 nan 0.000 0.428 583 N N 7.086 125.953 118.700 0.278 0.000 2.898 583 N HA 0.392 5.074 4.740 -0.096 0.000 0.245 583 N C -2.612 173.027 175.510 0.215 0.000 1.185 583 N CA -1.795 51.397 53.050 0.236 0.000 0.879 583 N CB 1.672 40.303 38.487 0.240 0.000 1.157 583 N HN 0.329 nan 8.380 nan 0.000 0.503 584 P HA 0.036 nan 4.420 nan 0.000 0.268 584 P C -0.440 176.944 177.300 0.140 0.000 1.205 584 P CA 0.094 63.294 63.100 0.166 0.000 0.771 584 P CB 0.792 32.588 31.700 0.160 0.000 0.858 585 M N 2.734 122.401 119.600 0.110 0.000 2.151 585 M HA 0.107 4.529 4.480 -0.096 0.000 0.349 585 M C 0.665 177.001 176.300 0.059 0.000 1.284 585 M CA -0.094 55.236 55.300 0.051 0.000 1.173 585 M CB 0.221 32.815 32.600 -0.010 0.000 1.469 585 M HN 0.295 nan 8.290 nan 0.000 0.439 586 T N 2.902 117.486 114.554 0.050 0.000 4.104 586 T HA 0.513 4.806 4.350 -0.096 0.000 0.285 586 T C -0.176 174.424 174.700 -0.167 0.000 1.346 586 T CA -0.561 61.603 62.100 0.106 0.000 1.158 586 T CB -0.731 68.208 68.868 0.118 0.000 1.290 586 T HN 0.779 nan 8.240 nan 0.000 0.975 587 M N -0.962 118.389 119.600 -0.415 0.000 2.773 587 M HA 0.528 4.950 4.480 -0.096 0.000 0.270 587 M C -1.681 174.169 176.300 -0.749 0.000 1.238 587 M CA -0.829 54.097 55.300 -0.624 0.000 0.832 587 M CB 1.251 33.652 32.600 -0.333 0.000 1.672 587 M HN -0.022 nan 8.290 nan 0.000 0.480 588 D N 1.191 121.203 120.400 -0.648 0.000 2.735 588 D HA -0.196 4.387 4.640 -0.096 0.000 0.235 588 D C -0.166 175.969 176.300 -0.276 0.000 1.175 588 D CA 1.308 55.005 54.000 -0.505 0.000 0.683 588 D CB -1.432 39.224 40.800 -0.241 0.000 1.008 588 D HN 0.792 nan 8.370 nan 0.000 0.416 589 Y N -1.644 118.587 120.300 -0.115 0.000 2.475 589 Y HA -0.055 4.425 4.550 -0.116 0.000 0.289 589 Y C 1.629 177.643 175.900 0.189 0.000 1.121 589 Y CA 0.176 58.278 58.100 0.004 0.000 1.257 589 Y CB 0.067 38.366 38.460 -0.268 0.000 1.026 589 Y HN 0.202 nan 8.280 nan 0.000 0.555 590 Y N -2.991 117.352 120.300 0.072 0.000 2.884 590 Y HA -0.419 4.076 4.550 -0.092 0.000 0.483 590 Y C 1.713 177.702 175.900 0.150 0.000 1.209 590 Y CA 1.282 59.441 58.100 0.099 0.000 2.681 590 Y CB -1.894 36.649 38.460 0.139 0.000 0.894 590 Y HN 0.519 nan 8.280 nan 0.000 0.529 591 W N 0.584 122.028 121.300 0.240 0.000 3.077 591 W HA 0.540 5.165 4.660 -0.059 0.000 0.266 591 W C 0.307 176.895 176.519 0.115 0.000 1.300 591 W CA 1.352 58.786 57.345 0.148 0.000 1.586 591 W CB 0.194 29.721 29.460 0.112 0.000 1.103 591 W HN 0.164 nan 8.180 nan 0.000 0.652 592 T N 2.584 116.832 114.554 -0.509 0.000 2.923 592 T HA 0.368 4.660 4.350 -0.096 0.000 0.311 592 T C -2.792 171.772 174.700 -0.227 0.000 1.183 592 T CA -1.423 60.359 62.100 -0.529 0.000 1.020 592 T CB 2.163 70.292 68.868 -1.231 0.000 1.165 592 T HN -0.346 nan 8.240 nan 0.000 0.482 593 P HA 0.227 nan 4.420 nan 0.000 0.269 593 P C -0.648 176.682 177.300 0.049 0.000 1.209 593 P CA -0.263 62.809 63.100 -0.047 0.000 0.776 593 P CB 0.523 32.198 31.700 -0.042 0.000 0.876 594 S N 2.422 118.115 115.700 -0.011 0.000 3.036 594 S HA 0.173 4.586 4.470 -0.096 0.000 0.301 594 S C 0.506 175.250 174.600 0.241 0.000 1.205 594 S CA -0.322 57.898 58.200 0.034 0.000 0.999 594 S CB -1.104 62.001 63.200 -0.158 0.000 1.337 594 S HN 0.562 nan 8.310 nan 0.000 0.515 595 N N 1.102 119.945 118.700 0.238 0.000 3.091 595 N HA 0.657 5.339 4.740 -0.096 0.000 0.329 595 N C 0.779 176.394 175.510 0.174 0.000 1.430 595 N CA -0.666 52.458 53.050 0.123 0.000 0.755 595 N CB 0.047 38.523 38.487 -0.019 0.000 1.626 595 N HN 0.130 nan 8.380 nan 0.000 0.614 596 A N -0.463 122.343 122.820 -0.024 0.000 1.898 596 A HA -0.143 4.119 4.320 -0.096 0.000 0.216 596 A C 1.850 179.395 177.584 -0.065 0.000 1.181 596 A CA 1.700 53.737 52.037 -0.000 0.000 0.620 596 A CB -1.127 17.810 19.000 -0.105 0.000 0.819 596 A HN 0.863 nan 8.150 nan 0.000 0.442 597 E N 0.022 120.176 120.200 -0.076 0.000 2.070 597 E HA -0.258 4.034 4.350 -0.096 0.000 0.197 597 E C 1.644 178.177 176.600 -0.113 0.000 1.004 597 E CA 1.571 57.910 56.400 -0.101 0.000 0.805 597 E CB -0.162 29.494 29.700 -0.073 0.000 0.744 597 E HN 0.551 nan 8.360 nan 0.000 0.451 598 N N 0.087 118.749 118.700 -0.064 0.000 2.270 598 N HA -0.080 4.602 4.740 -0.096 0.000 0.181 598 N C 1.553 177.020 175.510 -0.072 0.000 1.016 598 N CA 1.095 54.086 53.050 -0.099 0.000 0.870 598 N CB -0.270 38.164 38.487 -0.088 0.000 0.979 598 N HN 0.254 nan 8.380 nan 0.000 0.431 599 A N 0.999 123.828 122.820 0.014 0.000 1.930 599 A HA -0.031 4.231 4.320 -0.096 0.000 0.217 599 A C 2.273 179.726 177.584 -0.219 0.000 1.175 599 A CA 0.782 52.817 52.037 -0.003 0.000 0.627 599 A CB -0.520 18.527 19.000 0.078 0.000 0.815 599 A HN 0.198 nan 8.150 nan 0.000 0.443 600 I N -0.641 119.695 120.570 -0.389 0.000 2.315 600 I HA -0.238 3.874 4.170 -0.096 0.000 0.248 600 I C 2.418 178.305 176.117 -0.384 0.000 1.117 600 I CA 1.331 62.192 61.300 -0.731 0.000 1.404 600 I CB -0.217 37.262 38.000 -0.868 0.000 1.071 600 I HN 0.276 nan 8.210 nan 0.000 0.419 601 K N 0.334 120.603 120.400 -0.218 0.000 2.057 601 K HA -0.132 4.130 4.320 -0.096 0.000 0.207 601 K C 2.099 178.658 176.600 -0.069 0.000 1.049 601 K CA 1.211 57.432 56.287 -0.111 0.000 0.931 601 K CB -0.208 32.231 32.500 -0.101 0.000 0.714 601 K HN 0.140 nan 8.250 nan 0.000 0.440 602 V N 1.471 121.333 119.914 -0.086 0.000 2.295 602 V HA -0.286 3.776 4.120 -0.096 0.000 0.246 602 V C 2.381 178.504 176.094 0.049 0.000 1.049 602 V CA 2.090 64.378 62.300 -0.020 0.000 1.024 602 V CB -0.714 31.116 31.823 0.011 0.000 0.648 602 V HN 0.375 nan 8.190 nan 0.000 0.447 603 A N -0.267 122.571 122.820 0.030 0.000 1.908 603 A HA -0.287 3.976 4.320 -0.096 0.000 0.218 603 A C 2.146 179.964 177.584 0.390 0.000 1.181 603 A CA 2.149 54.318 52.037 0.221 0.000 0.627 603 A CB -0.521 18.520 19.000 0.069 0.000 0.818 603 A HN 0.664 nan 8.150 nan 0.000 0.445 604 E N -0.166 120.199 120.200 0.275 0.000 2.106 604 E HA -0.167 4.126 4.350 -0.096 0.000 0.192 604 E C 1.750 178.475 176.600 0.207 0.000 0.984 604 E CA 1.117 57.697 56.400 0.301 0.000 0.806 604 E CB -0.210 29.604 29.700 0.190 0.000 0.750 604 E HN 0.571 nan 8.360 nan 0.000 0.458 605 N N 0.487 119.259 118.700 0.120 0.000 2.142 605 N HA -0.105 4.577 4.740 -0.096 0.000 0.186 605 N C 1.923 177.456 175.510 0.038 0.000 1.023 605 N CA 0.791 53.877 53.050 0.059 0.000 0.852 605 N CB -0.319 38.175 38.487 0.012 0.000 0.998 605 N HN 0.009 nan 8.380 nan 0.000 0.424 606 V N 1.092 121.053 119.914 0.078 0.000 2.515 606 V HA -0.176 3.886 4.120 -0.096 0.000 0.250 606 V C 1.957 178.082 176.094 0.051 0.000 1.058 606 V CA 1.070 63.404 62.300 0.057 0.000 1.064 606 V CB -0.699 31.202 31.823 0.130 0.000 0.675 606 V HN 0.161 nan 8.190 nan 0.000 0.461 607 F N 1.301 121.197 119.950 -0.091 0.000 2.095 607 F HA -0.214 4.256 4.527 -0.094 0.000 0.298 607 F C 2.657 178.355 175.800 -0.170 0.000 1.104 607 F CA 2.273 60.102 58.000 -0.285 0.000 1.232 607 F CB -0.241 38.407 39.000 -0.586 0.000 0.987 607 F HN -0.072 nan 8.300 nan 0.000 0.475 608 R N 0.172 120.748 120.500 0.126 0.000 2.081 608 R HA -0.192 4.090 4.340 -0.096 0.000 0.235 608 R C 2.264 178.521 176.300 -0.071 0.000 1.131 608 R CA 1.996 58.122 56.100 0.043 0.000 0.960 608 R CB -0.366 29.984 30.300 0.084 0.000 0.856 608 R HN 0.458 nan 8.270 nan 0.000 0.436 609 Q N 0.151 119.880 119.800 -0.118 0.000 2.084 609 Q HA -0.142 4.140 4.340 -0.096 0.000 0.202 609 Q C 2.241 178.265 176.000 0.041 0.000 0.978 609 Q CA 1.512 57.198 55.803 -0.195 0.000 0.844 609 Q CB -0.049 28.350 28.738 -0.566 0.000 0.898 609 Q HN 0.392 nan 8.270 nan 0.000 0.426 610 L N 0.460 121.679 121.223 -0.006 0.000 2.141 610 L HA -0.146 4.136 4.340 -0.096 0.000 0.209 610 L C 2.300 179.170 176.870 -0.001 0.000 1.094 610 L CA 0.713 55.595 54.840 0.070 0.000 0.763 610 L CB -0.326 41.748 42.059 0.025 0.000 0.908 610 L HN 0.105 nan 8.230 nan 0.000 0.437 611 K N -0.096 120.194 120.400 -0.183 0.000 2.211 611 K HA -0.141 4.121 4.320 -0.096 0.000 0.203 611 K C 2.117 178.682 176.600 -0.058 0.000 1.050 611 K CA 0.953 57.132 56.287 -0.179 0.000 0.945 611 K CB -0.041 32.297 32.500 -0.269 0.000 0.732 611 K HN 0.319 nan 8.250 nan 0.000 0.451 612 Q N 0.291 120.080 119.800 -0.019 0.000 2.123 612 Q HA 0.026 4.308 4.340 -0.096 0.000 0.199 612 Q C 2.190 178.158 176.000 -0.054 0.000 0.966 612 Q CA 0.882 56.688 55.803 0.004 0.000 0.845 612 Q CB 0.035 28.823 28.738 0.083 0.000 0.907 612 Q HN 0.367 nan 8.270 nan 0.000 0.439 613 I N -1.111 119.398 120.570 -0.101 0.000 2.333 613 I HA -0.189 3.923 4.170 -0.096 0.000 0.246 613 I C 0.217 176.026 176.117 -0.513 0.000 1.106 613 I CA 0.834 61.911 61.300 -0.373 0.000 1.411 613 I CB 0.136 37.805 38.000 -0.552 0.000 1.082 613 I HN 0.043 nan 8.210 nan 0.000 0.420 614 Y N 1.391 121.661 120.300 -0.051 0.000 2.747 614 Y HA 0.280 4.771 4.550 -0.098 0.000 0.362 614 Y C -1.637 174.221 175.900 -0.070 0.000 1.026 614 Y CA -2.120 55.945 58.100 -0.057 0.000 1.135 614 Y CB -0.082 38.342 38.460 -0.060 0.000 1.175 614 Y HN 0.008 nan 8.280 nan 0.000 0.643 615 P HA -0.209 nan 4.420 nan 0.000 0.225 615 P C 0.943 178.257 177.300 0.022 0.000 1.148 615 P CA 1.442 64.549 63.100 0.011 0.000 0.779 615 P CB 0.507 32.204 31.700 -0.004 0.000 0.780 616 E N 0.615 120.842 120.200 0.044 0.000 2.435 616 E HA -0.017 4.275 4.350 -0.096 0.000 0.195 616 E C 0.363 176.979 176.600 0.026 0.000 1.029 616 E CA 0.389 56.809 56.400 0.035 0.000 0.865 616 E CB -0.389 29.335 29.700 0.040 0.000 0.833 616 E HN 0.237 nan 8.360 nan 0.000 0.510 617 K N 1.731 122.145 120.400 0.023 0.000 2.218 617 K HA 0.196 4.458 4.320 -0.096 0.000 0.276 617 K C 0.403 176.992 176.600 -0.017 0.000 1.022 617 K CA -0.110 56.170 56.287 -0.011 0.000 0.946 617 K CB 1.107 33.577 32.500 -0.050 0.000 1.000 617 K HN 0.151 nan 8.250 nan 0.000 0.468 618 S N 1.050 116.753 115.700 0.004 0.000 2.624 618 S HA 0.045 4.458 4.470 -0.096 0.000 0.263 618 S C 0.505 175.135 174.600 0.050 0.000 1.287 618 S CA -0.547 57.676 58.200 0.038 0.000 0.990 618 S CB 0.776 64.010 63.200 0.057 0.000 0.950 618 S HN 0.492 nan 8.310 nan 0.000 0.561 619 D N 1.101 121.584 120.400 0.138 0.000 2.123 619 D HA -0.085 4.498 4.640 -0.096 0.000 0.196 619 D C 1.787 178.263 176.300 0.294 0.000 0.992 619 D CA 1.629 55.797 54.000 0.279 0.000 0.833 619 D CB -0.422 40.602 40.800 0.373 0.000 0.954 619 D HN 0.710 nan 8.370 nan 0.000 0.455 620 E N 0.782 121.138 120.200 0.259 0.000 2.110 620 E HA -0.120 4.173 4.350 -0.096 0.000 0.193 620 E C 1.976 178.701 176.600 0.209 0.000 0.988 620 E CA 0.746 57.313 56.400 0.279 0.000 0.804 620 E CB -0.188 29.622 29.700 0.183 0.000 0.745 620 E HN 0.447 nan 8.360 nan 0.000 0.458 621 E N 0.002 120.267 120.200 0.108 0.000 2.106 621 E HA -0.128 4.164 4.350 -0.096 0.000 0.192 621 E C 1.823 178.436 176.600 0.022 0.000 0.984 621 E CA 0.575 57.002 56.400 0.045 0.000 0.806 621 E CB -0.004 29.691 29.700 -0.008 0.000 0.750 621 E HN 0.200 nan 8.360 nan 0.000 0.458 622 I N -0.137 120.415 120.570 -0.029 0.000 2.202 622 I HA -0.216 3.896 4.170 -0.096 0.000 0.242 622 I C 1.996 178.152 176.117 0.066 0.000 1.091 622 I CA 1.296 62.509 61.300 -0.146 0.000 1.368 622 I CB -1.169 36.480 38.000 -0.584 0.000 1.058 622 I HN 0.300 nan 8.210 nan 0.000 0.410 623 W N 1.304 122.764 121.300 0.268 0.000 2.350 623 W HA -0.262 4.336 4.660 -0.104 0.000 0.289 623 W C 2.614 179.243 176.519 0.184 0.000 1.215 623 W CA 0.603 58.119 57.345 0.285 0.000 1.236 623 W CB -0.202 29.420 29.460 0.270 0.000 1.130 623 W HN 0.016 nan 8.180 nan 0.000 0.541 624 K N 0.422 121.032 120.400 0.349 0.000 2.209 624 K HA -0.124 4.138 4.320 -0.096 0.000 0.204 624 K C 1.754 178.455 176.600 0.169 0.000 1.048 624 K CA 1.399 57.806 56.287 0.201 0.000 0.940 624 K CB -0.375 32.187 32.500 0.103 0.000 0.729 624 K HN 0.109 nan 8.250 nan 0.000 0.451 625 M N -0.114 119.582 119.600 0.161 0.000 2.419 625 M HA 0.069 4.492 4.480 -0.096 0.000 0.264 625 M C 0.086 176.510 176.300 0.208 0.000 1.082 625 M CA 0.527 55.914 55.300 0.144 0.000 1.119 625 M CB 0.138 32.778 32.600 0.066 0.000 1.398 625 M HN -0.041 nan 8.290 nan 0.000 0.453 626 I N 0.401 121.133 120.570 0.271 0.000 2.428 626 I HA 0.339 4.452 4.170 -0.096 0.000 0.289 626 I C 0.528 176.797 176.117 0.253 0.000 1.019 626 I CA -0.554 60.933 61.300 0.312 0.000 1.351 626 I CB 1.197 39.485 38.000 0.481 0.000 1.412 626 I HN 0.025 nan 8.210 nan 0.000 0.513 627 G N 6.204 115.128 108.800 0.207 0.000 2.574 627 G HA2 0.780 4.682 3.960 -0.096 0.000 0.299 627 G HA3 0.780 4.682 3.960 -0.096 0.000 0.299 627 G C -1.349 173.644 174.900 0.155 0.000 1.298 627 G CA -0.587 44.584 45.100 0.118 0.000 0.952 627 G HN 0.420 nan 8.290 nan 0.000 0.477 628 L N 0.437 121.733 121.223 0.122 0.000 2.386 628 L HA 0.614 4.897 4.340 -0.096 0.000 0.271 628 L C -0.540 176.433 176.870 0.171 0.000 0.993 628 L CA -0.760 54.164 54.840 0.141 0.000 0.819 628 L CB 2.819 44.947 42.059 0.115 0.000 1.294 628 L HN 0.431 nan 8.230 nan 0.000 0.414 629 T N 2.622 117.271 114.554 0.159 0.000 3.009 629 T HA 0.410 4.702 4.350 -0.096 0.000 0.346 629 T C -2.638 172.094 174.700 0.054 0.000 1.092 629 T CA -1.123 61.084 62.100 0.177 0.000 1.080 629 T CB 1.712 70.715 68.868 0.225 0.000 1.037 629 T HN 0.207 nan 8.240 nan 0.000 0.487 630 P HA 0.480 nan 4.420 nan 0.000 0.281 630 P C -0.703 176.460 177.300 -0.228 0.000 1.281 630 P CA -1.040 61.855 63.100 -0.341 0.000 0.811 630 P CB 0.761 31.848 31.700 -1.022 0.000 1.154 631 M N 2.176 121.599 119.600 -0.295 0.000 2.101 631 M HA 0.375 4.797 4.480 -0.096 0.000 0.340 631 M C -0.257 175.894 176.300 -0.248 0.000 1.057 631 M CA -1.000 54.219 55.300 -0.135 0.000 0.984 631 M CB 0.056 32.602 32.600 -0.091 0.000 1.560 631 M HN 0.215 nan 8.290 nan 0.000 0.435 632 I N 3.118 123.465 120.570 -0.373 0.000 2.754 632 I HA 0.656 4.768 4.170 -0.096 0.000 0.285 632 I C 0.832 176.673 176.117 -0.461 0.000 1.166 632 I CA 0.282 61.231 61.300 -0.585 0.000 1.417 632 I CB -0.035 37.171 38.000 -1.322 0.000 1.382 632 I HN 0.945 nan 8.210 nan 0.000 0.588 633 G N 4.018 112.592 108.800 -0.377 0.000 2.547 633 G HA2 -0.273 3.629 3.960 -0.096 0.000 0.271 633 G HA3 -0.273 3.629 3.960 -0.096 0.000 0.271 633 G C -0.065 174.804 174.900 -0.052 0.000 1.209 633 G CA 0.001 44.999 45.100 -0.170 0.000 0.959 633 G HN 1.150 nan 8.290 nan 0.000 0.563 634 V N 1.994 121.879 119.914 -0.048 0.000 2.585 634 V HA 0.443 4.506 4.120 -0.096 0.000 0.296 634 V C 0.739 176.797 176.094 -0.061 0.000 1.035 634 V CA 0.516 62.795 62.300 -0.035 0.000 1.084 634 V CB 0.514 32.328 31.823 -0.014 0.000 0.953 634 V HN 0.786 nan 8.190 nan 0.000 0.483 635 N N 4.125 122.775 118.700 -0.083 0.000 2.478 635 N HA 0.374 5.056 4.740 -0.096 0.000 0.275 635 N C 0.708 176.134 175.510 -0.141 0.000 1.221 635 N CA -0.495 52.477 53.050 -0.131 0.000 0.979 635 N CB 0.616 38.983 38.487 -0.199 0.000 1.202 635 N HN 0.644 nan 8.380 nan 0.000 0.564 636 D N -0.347 119.953 120.400 -0.167 0.000 2.263 636 D HA -0.136 4.447 4.640 -0.096 0.000 0.208 636 D C 0.152 176.340 176.300 -0.188 0.000 0.971 636 D CA 1.071 54.996 54.000 -0.124 0.000 0.867 636 D CB -0.069 40.691 40.800 -0.066 0.000 0.929 636 D HN 0.607 nan 8.370 nan 0.000 0.492 637 D N -0.144 120.005 120.400 -0.418 0.000 2.342 637 D HA 0.011 4.593 4.640 -0.096 0.000 0.221 637 D C 0.563 176.739 176.300 -0.206 0.000 1.101 637 D CA -0.084 53.617 54.000 -0.497 0.000 0.837 637 D CB 0.101 40.256 40.800 -1.074 0.000 0.938 637 D HN 0.029 nan 8.370 nan 0.000 0.508 638 K N -1.104 119.214 120.400 -0.136 0.000 3.583 638 K HA -0.170 4.092 4.320 -0.096 0.000 0.287 638 K C 0.232 176.791 176.600 -0.068 0.000 1.269 638 K CA 1.047 57.292 56.287 -0.070 0.000 0.998 638 K CB -2.039 30.443 32.500 -0.030 0.000 1.284 638 K HN 0.440 nan 8.250 nan 0.000 0.472 639 S N 0.418 116.055 115.700 -0.104 0.000 2.614 639 S HA 0.531 4.943 4.470 -0.096 0.000 0.265 639 S C 0.332 174.904 174.600 -0.046 0.000 1.303 639 S CA -0.705 57.451 58.200 -0.073 0.000 1.000 639 S CB 1.979 65.121 63.200 -0.096 0.000 0.935 639 S HN 0.092 nan 8.310 nan 0.000 0.551 640 V N 1.875 121.782 119.914 -0.010 0.000 2.531 640 V HA 0.411 4.473 4.120 -0.096 0.000 0.301 640 V C -0.975 175.167 176.094 0.080 0.000 1.034 640 V CA -0.690 61.627 62.300 0.028 0.000 0.865 640 V CB 1.161 32.996 31.823 0.020 0.000 0.995 640 V HN 0.877 nan 8.190 nan 0.000 0.424 641 F N 5.438 125.380 119.950 -0.014 0.000 2.368 641 F HA 0.478 4.927 4.527 -0.131 0.000 0.362 641 F C 1.104 177.009 175.800 0.176 0.000 1.137 641 F CA -0.277 57.753 58.000 0.051 0.000 1.161 641 F CB 0.661 39.681 39.000 0.033 0.000 1.265 641 F HN 0.698 nan 8.300 nan 0.000 0.530 642 T N 2.466 116.957 114.554 -0.104 0.000 2.754 642 T HA 0.121 4.413 4.350 -0.096 0.000 0.286 642 T C 1.119 175.778 174.700 -0.068 0.000 0.997 642 T CA -0.723 61.396 62.100 0.031 0.000 0.982 642 T CB 1.150 69.973 68.868 -0.074 0.000 1.027 642 T HN 0.632 nan 8.240 nan 0.000 0.529 643 L N 0.309 121.412 121.223 -0.201 0.000 2.131 643 L HA 0.062 4.344 4.340 -0.096 0.000 0.210 643 L C 2.675 179.325 176.870 -0.366 0.000 1.092 643 L CA 1.876 56.338 54.840 -0.629 0.000 0.759 643 L CB -1.024 40.697 42.059 -0.563 0.000 0.903 643 L HN 0.968 nan 8.230 nan 0.000 0.435 644 E N -0.951 119.097 120.200 -0.254 0.000 2.072 644 E HA -0.226 4.066 4.350 -0.096 0.000 0.191 644 E C 1.586 178.031 176.600 -0.259 0.000 0.985 644 E CA 1.284 57.559 56.400 -0.208 0.000 0.801 644 E CB 0.006 29.614 29.700 -0.154 0.000 0.750 644 E HN 0.524 nan 8.360 nan 0.000 0.452 645 D N 0.295 120.460 120.400 -0.391 0.000 2.117 645 D HA -0.153 4.429 4.640 -0.096 0.000 0.197 645 D C 1.844 177.848 176.300 -0.493 0.000 0.987 645 D CA 1.255 54.904 54.000 -0.585 0.000 0.829 645 D CB -0.196 39.896 40.800 -1.180 0.000 0.961 645 D HN 0.293 nan 8.370 nan 0.000 0.460 646 A N 0.862 123.456 122.820 -0.376 0.000 1.883 646 A HA -0.252 4.010 4.320 -0.096 0.000 0.217 646 A C 2.189 179.657 177.584 -0.193 0.000 1.186 646 A CA 1.922 53.953 52.037 -0.011 0.000 0.624 646 A CB -0.649 18.442 19.000 0.151 0.000 0.822 646 A HN 0.132 nan 8.150 nan 0.000 0.444 647 Q N -0.389 119.295 119.800 -0.194 0.000 2.084 647 Q HA -0.209 4.073 4.340 -0.096 0.000 0.202 647 Q C 2.188 178.122 176.000 -0.110 0.000 0.978 647 Q CA 2.281 57.992 55.803 -0.153 0.000 0.844 647 Q CB -0.410 28.251 28.738 -0.129 0.000 0.898 647 Q HN 0.765 nan 8.270 nan 0.000 0.426 648 Q N -0.860 118.877 119.800 -0.106 0.000 2.084 648 Q HA -0.164 4.118 4.340 -0.096 0.000 0.202 648 Q C 1.897 177.899 176.000 0.004 0.000 0.978 648 Q CA 1.407 57.180 55.803 -0.050 0.000 0.844 648 Q CB -0.144 28.549 28.738 -0.074 0.000 0.898 648 Q HN 0.446 nan 8.270 nan 0.000 0.426 649 L N -0.072 121.138 121.223 -0.022 0.000 2.056 649 L HA -0.119 4.163 4.340 -0.096 0.000 0.207 649 L C 2.162 179.048 176.870 0.027 0.000 1.078 649 L CA 1.242 56.101 54.840 0.033 0.000 0.749 649 L CB -0.507 41.612 42.059 0.099 0.000 0.901 649 L HN 0.056 nan 8.230 nan 0.000 0.433 650 V N -0.113 119.727 119.914 -0.125 0.000 2.295 650 V HA -0.299 3.764 4.120 -0.096 0.000 0.246 650 V C 2.239 178.361 176.094 0.048 0.000 1.049 650 V CA 2.047 64.274 62.300 -0.122 0.000 1.024 650 V CB -0.716 30.974 31.823 -0.221 0.000 0.648 650 V HN 0.467 nan 8.190 nan 0.000 0.447 651 D N -1.505 118.916 120.400 0.035 0.000 2.144 651 D HA -0.212 4.370 4.640 -0.096 0.000 0.199 651 D C 1.740 178.103 176.300 0.105 0.000 0.984 651 D CA 1.357 55.386 54.000 0.048 0.000 0.834 651 D CB -0.214 40.598 40.800 0.019 0.000 0.955 651 D HN 0.683 nan 8.370 nan 0.000 0.465 652 W N 1.961 123.248 121.300 -0.022 0.000 2.381 652 W HA -0.103 4.568 4.660 0.018 0.000 0.301 652 W C 2.385 178.923 176.519 0.032 0.000 1.205 652 W CA 2.138 59.484 57.345 0.001 0.000 1.285 652 W CB -0.158 29.250 29.460 -0.087 0.000 1.133 652 W HN -0.058 nan 8.180 nan 0.000 0.521 653 A N 0.387 123.371 122.820 0.273 0.000 1.933 653 A HA -0.178 4.084 4.320 -0.096 0.000 0.218 653 A C 1.976 179.694 177.584 0.223 0.000 1.175 653 A CA 1.930 54.061 52.037 0.156 0.000 0.628 653 A CB -0.963 18.071 19.000 0.056 0.000 0.814 653 A HN 0.408 nan 8.150 nan 0.000 0.444 654 I N -0.796 119.938 120.570 0.273 0.000 2.202 654 I HA -0.295 3.817 4.170 -0.096 0.000 0.242 654 I C 2.809 178.945 176.117 0.032 0.000 1.091 654 I CA 1.780 63.208 61.300 0.213 0.000 1.368 654 I CB -0.354 37.630 38.000 -0.025 0.000 1.058 654 I HN 0.522 nan 8.210 nan 0.000 0.410 655 Q N 0.473 120.204 119.800 -0.116 0.000 2.096 655 Q HA -0.258 4.024 4.340 -0.096 0.000 0.204 655 Q C 1.725 177.447 176.000 -0.464 0.000 0.982 655 Q CA 1.841 57.485 55.803 -0.264 0.000 0.850 655 Q CB -0.010 28.553 28.738 -0.293 0.000 0.901 655 Q HN 0.581 nan 8.270 nan 0.000 0.422 656 H N 0.018 118.679 119.070 -0.682 0.000 2.539 656 H HA 0.204 4.711 4.556 -0.081 0.000 0.267 656 H C -0.251 174.755 175.328 -0.536 0.000 0.982 656 H CA 0.379 55.889 56.048 -0.896 0.000 1.146 656 H CB 0.367 29.040 29.762 -1.816 0.000 1.382 656 H HN 0.158 nan 8.280 nan 0.000 0.577 657 K N 0.628 120.931 120.400 -0.162 0.000 3.156 657 K HA -0.184 4.078 4.320 -0.096 0.000 0.266 657 K C -0.116 176.552 176.600 0.114 0.000 0.966 657 K CA 0.584 56.817 56.287 -0.090 0.000 0.719 657 K CB -2.027 30.445 32.500 -0.046 0.000 1.333 657 K HN 0.557 nan 8.250 nan 0.000 0.468 658 I N -3.524 117.139 120.570 0.155 0.000 3.004 658 I HA 0.193 4.305 4.170 -0.096 0.000 0.287 658 I C 1.719 178.082 176.117 0.410 0.000 1.144 658 I CA 0.157 61.633 61.300 0.293 0.000 1.353 658 I CB 0.802 38.950 38.000 0.247 0.000 1.417 658 I HN 0.055 nan 8.210 nan 0.000 0.602 659 G N 2.446 111.408 108.800 0.270 0.000 2.408 659 G HA2 0.064 3.966 3.960 -0.096 0.000 0.217 659 G HA3 0.064 3.966 3.960 -0.096 0.000 0.217 659 G C 0.494 175.380 174.900 -0.023 0.000 1.150 659 G CA 0.850 46.021 45.100 0.118 0.000 0.776 659 G HN 1.005 nan 8.290 nan 0.000 0.542 660 S N -2.025 113.612 115.700 -0.105 0.000 2.611 660 S HA 0.709 5.121 4.470 -0.096 0.000 0.268 660 S C -1.414 172.986 174.600 -0.332 0.000 1.156 660 S CA -0.991 56.956 58.200 -0.421 0.000 0.817 660 S CB 1.649 64.077 63.200 -1.287 0.000 1.122 660 S HN 0.145 nan 8.310 nan 0.000 0.466 661 L N 0.281 121.359 121.223 -0.241 0.000 2.376 661 L HA 0.979 5.261 4.340 -0.096 0.000 0.258 661 L C -0.327 176.736 176.870 0.321 0.000 1.013 661 L CA -0.747 54.105 54.840 0.021 0.000 0.822 661 L CB 2.120 44.146 42.059 -0.055 0.000 1.388 661 L HN 1.233 nan 8.230 nan 0.000 0.413 662 A N 1.302 124.350 122.820 0.380 0.000 2.564 662 A HA 0.914 5.176 4.320 -0.096 0.000 0.291 662 A C -1.932 175.827 177.584 0.292 0.000 1.102 662 A CA -0.417 51.776 52.037 0.261 0.000 0.660 662 A CB 1.945 21.052 19.000 0.177 0.000 1.283 662 A HN 0.658 nan 8.150 nan 0.000 0.430 663 F N -2.715 117.342 119.950 0.178 0.000 2.713 663 F HA 0.731 5.199 4.527 -0.098 0.000 0.311 663 F C -1.547 174.334 175.800 0.136 0.000 1.141 663 F CA -1.823 56.197 58.000 0.033 0.000 0.939 663 F CB 1.071 39.875 39.000 -0.327 0.000 1.325 663 F HN 0.799 nan 8.300 nan 0.000 0.453 664 W N 3.902 125.360 121.300 0.264 0.000 2.294 664 W HA 0.648 5.247 4.660 -0.101 0.000 0.314 664 W C -1.240 175.317 176.519 0.064 0.000 1.044 664 W CA -0.288 57.124 57.345 0.112 0.000 1.284 664 W CB 1.559 30.970 29.460 -0.082 0.000 1.231 664 W HN 0.976 nan 8.180 nan 0.000 0.419 665 S N 2.357 117.889 115.700 -0.280 0.000 2.656 665 S HA 0.374 4.787 4.470 -0.096 0.000 0.273 665 S C 0.108 174.668 174.600 -0.067 0.000 1.168 665 S CA -0.773 57.171 58.200 -0.426 0.000 0.817 665 S CB 2.004 64.359 63.200 -1.407 0.000 1.146 665 S HN 0.140 nan 8.310 nan 0.000 0.475 666 V N 1.283 121.105 119.914 -0.153 0.000 2.287 666 V HA -0.153 3.909 4.120 -0.096 0.000 0.248 666 V C 1.857 177.957 176.094 0.009 0.000 1.053 666 V CA 2.309 64.595 62.300 -0.024 0.000 1.027 666 V CB -0.778 30.824 31.823 -0.368 0.000 0.646 666 V HN 0.906 nan 8.190 nan 0.000 0.447 667 D N -0.444 119.877 120.400 -0.131 0.000 2.371 667 D HA -0.072 4.510 4.640 -0.096 0.000 0.221 667 D C 2.102 178.412 176.300 0.017 0.000 0.986 667 D CA 0.634 54.655 54.000 0.034 0.000 0.899 667 D CB -0.081 40.720 40.800 0.000 0.000 0.902 667 D HN 0.446 nan 8.370 nan 0.000 0.530 668 R N 0.352 120.768 120.500 -0.140 0.000 2.317 668 R HA 0.003 4.285 4.340 -0.096 0.000 0.208 668 R C 0.419 176.568 176.300 -0.251 0.000 0.914 668 R CA -0.081 55.923 56.100 -0.161 0.000 1.060 668 R CB 0.371 30.527 30.300 -0.239 0.000 1.015 668 R HN -0.110 nan 8.270 nan 0.000 0.498 669 D N 1.377 121.544 120.400 -0.388 0.000 2.934 669 D HA 0.009 4.591 4.640 -0.096 0.000 0.237 669 D C -0.684 175.055 176.300 -0.934 0.000 1.158 669 D CA 0.394 54.088 54.000 -0.511 0.000 0.971 669 D CB -0.285 40.405 40.800 -0.183 0.000 1.123 669 D HN 0.195 nan 8.370 nan 0.000 0.467 670 H N 0.182 119.077 119.070 -0.292 0.000 2.961 670 H HA 0.340 4.839 4.556 -0.095 0.000 0.371 670 H C -2.490 172.761 175.328 -0.128 0.000 1.190 670 H CA -1.563 54.320 56.048 -0.275 0.000 1.138 670 H CB 2.040 31.649 29.762 -0.255 0.000 1.816 670 H HN 0.083 nan 8.280 nan 0.000 0.551 671 P HA 0.325 nan 4.420 nan 0.000 0.274 671 P C -0.030 177.188 177.300 -0.136 0.000 1.237 671 P CA -0.079 62.998 63.100 -0.037 0.000 0.793 671 P CB 1.484 33.161 31.700 -0.039 0.000 0.977 672 G N 0.557 109.204 108.800 -0.255 0.000 2.608 672 G HA2 0.494 4.396 3.960 -0.096 0.000 0.291 672 G HA3 0.494 4.396 3.960 -0.096 0.000 0.291 672 G C -3.299 171.362 174.900 -0.398 0.000 1.425 672 G CA -1.359 43.340 45.100 -0.669 0.000 0.787 672 G HN 0.187 nan 8.290 nan 0.000 0.484 673 P HA 0.153 nan 4.420 nan 0.000 0.261 673 P C 0.384 177.647 177.300 -0.061 0.000 1.173 673 P CA 0.358 63.373 63.100 -0.142 0.000 0.760 673 P CB 0.273 31.919 31.700 -0.090 0.000 0.783 674 T N 3.314 117.848 114.554 -0.033 0.000 2.800 674 T HA 0.203 4.495 4.350 -0.096 0.000 0.283 674 T C 1.559 176.269 174.700 0.018 0.000 0.999 674 T CA 1.406 63.504 62.100 -0.004 0.000 1.176 674 T CB -0.489 68.376 68.868 -0.006 0.000 0.973 674 T HN 0.847 nan 8.240 nan 0.000 0.519 675 G N 2.922 111.740 108.800 0.030 0.000 2.189 675 G HA2 -0.290 3.612 3.960 -0.096 0.000 0.267 675 G HA3 -0.290 3.612 3.960 -0.096 0.000 0.267 675 G C 0.006 174.937 174.900 0.052 0.000 0.975 675 G CA 0.437 45.556 45.100 0.032 0.000 0.644 675 G HN 0.869 nan 8.290 nan 0.000 0.537 676 E N 0.476 120.737 120.200 0.102 0.000 2.290 676 E HA 0.429 4.722 4.350 -0.096 0.000 0.277 676 E C 0.240 176.902 176.600 0.103 0.000 1.035 676 E CA -0.587 55.893 56.400 0.134 0.000 0.873 676 E CB 0.771 30.601 29.700 0.218 0.000 1.029 676 E HN 0.112 nan 8.360 nan 0.000 0.419 677 V N 4.395 124.320 119.914 0.018 0.000 2.432 677 V HA 0.300 4.363 4.120 -0.096 0.000 0.271 677 V C 0.118 176.145 176.094 -0.111 0.000 1.046 677 V CA 0.021 62.294 62.300 -0.045 0.000 0.945 677 V CB 0.924 32.737 31.823 -0.017 0.000 0.992 677 V HN 0.654 nan 8.190 nan 0.000 0.471 678 S N 6.037 121.592 115.700 -0.241 0.000 2.570 678 S HA 0.603 5.015 4.470 -0.096 0.000 0.270 678 S C -2.471 172.002 174.600 -0.211 0.000 1.149 678 S CA -0.961 57.067 58.200 -0.285 0.000 0.837 678 S CB 2.587 65.416 63.200 -0.618 0.000 1.124 678 S HN 0.472 nan 8.310 nan 0.000 0.465 679 P HA 0.252 nan 4.420 nan 0.000 0.255 679 P C 0.706 177.953 177.300 -0.089 0.000 1.248 679 P CA 0.217 63.289 63.100 -0.046 0.000 0.807 679 P CB 0.037 31.756 31.700 0.032 0.000 1.150 680 L N -0.872 120.279 121.223 -0.120 0.000 2.693 680 L HA 0.243 4.526 4.340 -0.096 0.000 0.235 680 L C 0.672 177.573 176.870 0.053 0.000 1.127 680 L CA -0.145 54.675 54.840 -0.034 0.000 0.914 680 L CB -0.372 41.683 42.059 -0.007 0.000 1.193 680 L HN 0.196 nan 8.230 nan 0.000 0.502 681 H N -2.671 116.395 119.070 -0.007 0.000 2.932 681 H HA 0.340 4.838 4.556 -0.097 0.000 0.307 681 H C -0.039 175.243 175.328 -0.077 0.000 1.391 681 H CA -1.305 54.731 56.048 -0.021 0.000 1.130 681 H CB 0.700 30.449 29.762 -0.021 0.000 1.836 681 H HN -0.034 nan 8.280 nan 0.000 0.522 682 R N 0.383 120.952 120.500 0.115 0.000 2.468 682 R HA 0.402 4.684 4.340 -0.096 0.000 0.280 682 R C 0.523 176.873 176.300 0.083 0.000 0.963 682 R CA 0.001 56.083 56.100 -0.030 0.000 1.083 682 R CB 0.070 30.217 30.300 -0.255 0.000 1.200 682 R HN 1.093 nan 8.270 nan 0.000 0.541 683 G N 1.261 110.268 108.800 0.344 0.000 2.179 683 G HA2 -0.354 3.548 3.960 -0.096 0.000 0.257 683 G HA3 -0.354 3.548 3.960 -0.096 0.000 0.257 683 G C 0.111 175.042 174.900 0.050 0.000 1.010 683 G CA 0.937 46.140 45.100 0.171 0.000 0.736 683 G HN 0.706 nan 8.290 nan 0.000 0.513 684 T N -3.409 111.165 114.554 0.032 0.000 2.864 684 T HA 0.619 4.912 4.350 -0.096 0.000 0.289 684 T C 0.837 175.547 174.700 0.017 0.000 1.082 684 T CA 0.102 62.222 62.100 0.032 0.000 1.009 684 T CB 1.616 70.533 68.868 0.080 0.000 1.234 684 T HN 0.441 nan 8.240 nan 0.000 0.526 685 N N -0.452 118.263 118.700 0.025 0.000 2.270 685 N HA 0.041 4.723 4.740 -0.096 0.000 0.198 685 N C -0.735 174.790 175.510 0.026 0.000 1.117 685 N CA -0.293 52.762 53.050 0.009 0.000 0.845 685 N CB -0.217 38.270 38.487 -0.000 0.000 0.980 685 N HN 0.603 nan 8.380 nan 0.000 0.486 686 D N 2.383 122.824 120.400 0.067 0.000 2.443 686 D HA 0.128 4.711 4.640 -0.096 0.000 0.239 686 D C -2.141 174.186 176.300 0.045 0.000 1.136 686 D CA -0.680 53.365 54.000 0.075 0.000 0.879 686 D CB 0.841 41.740 40.800 0.165 0.000 1.195 686 D HN 0.181 nan 8.370 nan 0.000 0.443 687 P HA -0.036 nan 4.420 nan 0.000 0.270 687 P C -0.304 176.973 177.300 -0.038 0.000 1.227 687 P CA -0.138 62.970 63.100 0.014 0.000 0.788 687 P CB 0.487 32.215 31.700 0.047 0.000 0.926 688 D N 0.846 121.187 120.400 -0.098 0.000 2.533 688 D HA -0.118 4.464 4.640 -0.096 0.000 0.236 688 D C 0.457 176.562 176.300 -0.325 0.000 1.137 688 D CA 0.745 54.514 54.000 -0.386 0.000 0.867 688 D CB -0.128 40.452 40.800 -0.367 0.000 1.170 688 D HN 0.538 nan 8.370 nan 0.000 0.474 689 W N -0.119 121.107 121.300 -0.124 0.000 2.869 689 W HA -0.339 4.262 4.660 -0.098 0.000 0.285 689 W C 1.585 177.917 176.519 -0.311 0.000 1.098 689 W CA 0.151 57.367 57.345 -0.215 0.000 0.571 689 W CB -2.033 27.258 29.460 -0.283 0.000 2.131 689 W HN 0.568 nan 8.180 nan 0.000 1.367 690 A N -0.443 122.402 122.820 0.041 0.000 1.902 690 A HA -0.093 4.169 4.320 -0.096 0.000 0.217 690 A C 1.502 179.165 177.584 0.132 0.000 1.181 690 A CA 1.898 53.975 52.037 0.067 0.000 0.623 690 A CB -0.795 18.242 19.000 0.061 0.000 0.818 690 A HN 0.310 nan 8.150 nan 0.000 0.443 691 F N 0.653 120.645 119.950 0.069 0.000 2.186 691 F HA -0.095 4.368 4.527 -0.106 0.000 0.299 691 F C 2.824 178.886 175.800 0.437 0.000 1.090 691 F CA 1.390 59.491 58.000 0.167 0.000 1.307 691 F CB -0.610 38.283 39.000 -0.177 0.000 1.019 691 F HN 0.126 nan 8.300 nan 0.000 0.489 692 S N -1.025 115.075 115.700 0.666 0.000 2.359 692 S HA -0.248 4.165 4.470 -0.096 0.000 0.224 692 S C 1.782 176.736 174.600 0.590 0.000 1.035 692 S CA 1.638 60.284 58.200 0.742 0.000 1.018 692 S CB -0.761 62.828 63.200 0.648 0.000 0.876 692 S HN 0.534 nan 8.310 nan 0.000 0.448 693 H N -0.289 119.022 119.070 0.402 0.000 2.387 693 H HA -0.007 4.491 4.556 -0.097 0.000 0.299 693 H C 2.104 177.553 175.328 0.201 0.000 1.090 693 H CA 1.090 57.305 56.048 0.278 0.000 1.332 693 H CB -0.021 29.881 29.762 0.232 0.000 1.386 693 H HN 0.167 nan 8.280 nan 0.000 0.516 694 V N 0.463 120.563 119.914 0.309 0.000 2.307 694 V HA -0.226 3.837 4.120 -0.096 0.000 0.245 694 V C 1.881 178.029 176.094 0.090 0.000 1.045 694 V CA 1.561 63.949 62.300 0.147 0.000 1.024 694 V CB -0.516 31.334 31.823 0.045 0.000 0.651 694 V HN 0.284 nan 8.190 nan 0.000 0.449 695 F N -0.131 119.773 119.950 -0.076 0.000 2.216 695 F HA -0.124 4.344 4.527 -0.098 0.000 0.300 695 F C 2.274 177.831 175.800 -0.405 0.000 1.085 695 F CA 1.219 58.966 58.000 -0.423 0.000 1.326 695 F CB -0.723 37.596 39.000 -1.135 0.000 1.027 695 F HN -0.064 nan 8.300 nan 0.000 0.497 696 V N 0.059 119.987 119.914 0.023 0.000 2.594 696 V HA -0.293 3.770 4.120 -0.096 0.000 0.253 696 V C 2.138 178.344 176.094 0.186 0.000 1.069 696 V CA 1.583 64.004 62.300 0.202 0.000 1.082 696 V CB -0.639 31.386 31.823 0.336 0.000 0.680 696 V HN 0.314 nan 8.190 nan 0.000 0.469 697 K N -0.566 119.913 120.400 0.132 0.000 2.211 697 K HA -0.211 4.051 4.320 -0.096 0.000 0.204 697 K C 2.023 178.672 176.600 0.082 0.000 1.047 697 K CA 1.687 58.026 56.287 0.087 0.000 0.935 697 K CB -0.345 32.177 32.500 0.037 0.000 0.728 697 K HN 0.501 nan 8.250 nan 0.000 0.452 698 F N 1.694 121.630 119.950 -0.024 0.000 2.102 698 F HA -0.185 4.289 4.527 -0.088 0.000 0.298 698 F C 2.025 177.919 175.800 0.156 0.000 1.105 698 F CA 1.545 59.562 58.000 0.028 0.000 1.239 698 F CB -0.128 38.894 39.000 0.036 0.000 0.991 698 F HN -0.093 nan 8.300 nan 0.000 0.474 699 M N -0.127 119.538 119.600 0.108 0.000 2.200 699 M HA -0.156 4.266 4.480 -0.096 0.000 0.265 699 M C 2.007 178.395 176.300 0.147 0.000 1.066 699 M CA 1.604 56.952 55.300 0.080 0.000 1.127 699 M CB -0.580 32.037 32.600 0.028 0.000 1.379 699 M HN 0.195 nan 8.290 nan 0.000 0.420 700 E N 0.684 120.978 120.200 0.157 0.000 2.153 700 E HA -0.150 4.142 4.350 -0.096 0.000 0.194 700 E C 2.025 178.595 176.600 -0.049 0.000 0.988 700 E CA 1.156 57.640 56.400 0.141 0.000 0.811 700 E CB -0.158 29.622 29.700 0.135 0.000 0.746 700 E HN 0.495 nan 8.360 nan 0.000 0.466 701 A N 0.573 123.238 122.820 -0.257 0.000 2.019 701 A HA -0.113 4.149 4.320 -0.096 0.000 0.219 701 A C 1.295 178.485 177.584 -0.656 0.000 1.164 701 A CA 0.925 52.634 52.037 -0.546 0.000 0.644 701 A CB -0.377 18.096 19.000 -0.878 0.000 0.805 701 A HN 0.203 nan 8.150 nan 0.000 0.449 702 F N -1.027 118.848 119.950 -0.125 0.000 2.837 702 F HA 0.447 4.913 4.527 -0.101 0.000 0.298 702 F C 1.590 177.411 175.800 0.035 0.000 1.161 702 F CA 0.487 58.444 58.000 -0.072 0.000 1.353 702 F CB 0.481 39.410 39.000 -0.117 0.000 0.951 702 F HN 0.315 nan 8.300 nan 0.000 0.508 703 G N -0.440 108.448 108.800 0.146 0.000 2.232 703 G HA2 -0.342 3.560 3.960 -0.096 0.000 0.226 703 G HA3 -0.342 3.560 3.960 -0.096 0.000 0.226 703 G C 0.095 175.107 174.900 0.186 0.000 0.996 703 G CA -0.486 44.702 45.100 0.147 0.000 0.626 703 G HN 0.341 nan 8.290 nan 0.000 0.509 704 Y N 2.078 122.449 120.300 0.118 0.000 2.610 704 Y HA 0.499 4.993 4.550 -0.094 0.000 0.332 704 Y C 0.433 176.411 175.900 0.130 0.000 1.201 704 Y CA 1.241 59.431 58.100 0.150 0.000 1.465 704 Y CB 1.112 39.693 38.460 0.202 0.000 1.283 704 Y HN 0.235 nan 8.280 nan 0.000 0.563 705 T N 7.682 121.908 114.554 -0.545 0.000 3.032 705 T HA 0.520 4.813 4.350 -0.096 0.000 0.312 705 T C -1.877 172.523 174.700 -0.500 0.000 1.078 705 T CA -0.468 61.393 62.100 -0.398 0.000 1.028 705 T CB 0.253 69.031 68.868 -0.151 0.000 1.091 705 T HN 0.560 nan 8.240 nan 0.000 0.457 706 F N 0.000 119.659 119.950 -0.485 0.000 2.286 706 F HA 0.000 4.469 4.527 -0.096 0.000 0.279 706 F CA 0.000 57.814 58.000 -0.309 0.000 1.383 706 F CB 0.000 38.853 39.000 -0.245 0.000 1.145 706 F HN 0.000 nan 8.300 nan 0.000 0.574