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 3clz_1_C DATA FIRST_RESID 416 DATA SEQUENCE NHYGPIPGIP VGTMWRFRVQ VSESGVHRPH VAGIHGRSND GAYSLVLAGG DATA SEQUENCE YEDDVDHGNF FTYTGSGGRD LSGNKRTAEQ SCDQKLTNTN RALALNCFAP DATA SEQUENCE INDQEGAEAK DWRSGKPVRV VRNVKGGKNS KYAPAEGNRY DGIYKVVKYW DATA SEQUENCE PEKGKSGFLV WRYLLRRDDD EPGPWTKEGK DRIKKLGLTM QYPEGYLEAL DATA SEQUENCE ANAH 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 416 N HA 0.000 nan 4.740 nan 0.000 0.220 416 N C 0.000 175.182 175.510 -0.547 0.000 1.280 416 N CA 0.000 52.772 53.050 -0.463 0.000 0.885 416 N CB 0.000 38.361 38.487 -0.211 0.000 1.341 417 H N 0.806 119.575 119.070 -0.503 0.000 2.517 417 H HA 0.414 4.970 4.556 0.000 0.000 0.317 417 H C -1.170 174.032 175.328 -0.209 0.000 1.080 417 H CA -0.014 55.887 56.048 -0.245 0.000 1.301 417 H CB 0.258 29.944 29.762 -0.126 0.000 1.425 417 H HN 0.164 nan 8.280 nan 0.000 0.471 418 Y N 3.577 123.670 120.300 -0.344 0.000 2.299 418 Y HA 0.428 4.978 4.550 0.000 0.000 0.326 418 Y C 1.269 176.910 175.900 -0.431 0.000 1.164 418 Y CA 0.857 58.842 58.100 -0.191 0.000 1.234 418 Y CB 1.381 39.803 38.460 -0.062 0.000 1.219 418 Y HN 1.088 nan 8.280 nan 0.000 0.497 419 G N 2.764 111.617 108.800 0.088 0.000 2.685 419 G HA2 -0.136 3.824 3.960 0.000 0.000 0.387 419 G HA3 -0.136 3.824 3.960 0.000 0.000 0.387 419 G C -3.142 171.908 174.900 0.250 0.000 1.324 419 G CA -1.570 43.607 45.100 0.129 0.000 0.878 419 G HN 0.459 nan 8.290 nan 0.000 0.527 420 P HA 0.390 nan 4.420 nan 0.000 0.269 420 P C 0.292 177.726 177.300 0.224 0.000 1.215 420 P CA -0.434 62.819 63.100 0.254 0.000 0.780 420 P CB 0.386 32.239 31.700 0.255 0.000 0.898 421 I N 3.596 124.190 120.570 0.040 0.000 2.396 421 I HA 0.155 4.325 4.170 0.000 0.000 0.289 421 I C -1.955 174.149 176.117 -0.022 0.000 1.056 421 I CA -3.043 58.219 61.300 -0.063 0.000 1.365 421 I CB -0.429 37.508 38.000 -0.105 0.000 1.407 421 I HN 0.164 nan 8.210 nan 0.000 0.509 422 P HA 0.095 nan 4.420 nan 0.000 0.261 422 P C 0.864 178.169 177.300 0.009 0.000 1.183 422 P CA 0.599 63.699 63.100 0.001 0.000 0.761 422 P CB 0.402 32.088 31.700 -0.024 0.000 0.785 423 G N 2.871 111.691 108.800 0.035 0.000 2.153 423 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 423 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 423 G C 0.058 174.987 174.900 0.048 0.000 0.994 423 G CA -0.328 44.794 45.100 0.036 0.000 0.698 423 G HN 0.530 nan 8.290 nan 0.000 0.521 424 I N 2.540 123.148 120.570 0.064 0.000 2.388 424 I HA 0.271 4.441 4.170 0.000 0.000 0.281 424 I C -1.814 174.401 176.117 0.162 0.000 1.046 424 I CA -2.197 59.159 61.300 0.093 0.000 1.187 424 I CB 1.634 39.688 38.000 0.090 0.000 1.351 424 I HN -0.069 nan 8.210 nan 0.000 0.472 425 P HA 0.120 nan 4.420 nan 0.000 0.274 425 P C -0.022 177.432 177.300 0.257 0.000 1.231 425 P CA -0.216 62.983 63.100 0.166 0.000 0.790 425 P CB 1.129 32.868 31.700 0.066 0.000 0.951 426 V N 1.764 121.794 119.914 0.193 0.000 2.720 426 V HA 0.198 4.318 4.120 0.000 0.000 0.307 426 V C 1.802 177.891 176.094 -0.007 0.000 1.071 426 V CA 2.198 64.498 62.300 0.000 0.000 1.199 426 V CB -0.412 31.319 31.823 -0.153 0.000 0.900 426 V HN 1.109 nan 8.190 nan 0.000 0.494 427 G N 3.389 112.177 108.800 -0.020 0.000 2.195 427 G HA2 -0.217 3.743 3.960 0.000 0.000 0.224 427 G HA3 -0.217 3.743 3.960 0.000 0.000 0.224 427 G C 0.296 175.138 174.900 -0.097 0.000 0.990 427 G CA 0.021 45.095 45.100 -0.045 0.000 0.639 427 G HN 0.783 nan 8.290 nan 0.000 0.514 428 T N 1.857 116.339 114.554 -0.119 0.000 2.916 428 T HA 0.560 4.910 4.350 0.000 0.000 0.303 428 T C 0.430 174.736 174.700 -0.656 0.000 1.025 428 T CA 0.649 62.500 62.100 -0.415 0.000 1.142 428 T CB 0.927 69.505 68.868 -0.484 0.000 0.947 428 T HN 0.319 nan 8.240 nan 0.000 0.544 429 M N 3.060 122.191 119.600 -0.781 0.000 2.395 429 M HA 0.492 4.972 4.480 0.000 0.000 0.307 429 M C -1.126 174.748 176.300 -0.711 0.000 1.091 429 M CA -0.556 54.408 55.300 -0.559 0.000 0.919 429 M CB 2.308 34.722 32.600 -0.309 0.000 1.662 429 M HN 0.523 nan 8.290 nan 0.000 0.440 430 W N 0.906 122.124 121.300 -0.137 0.000 3.022 430 W HA 0.391 5.051 4.660 0.000 0.000 0.335 430 W C 0.422 176.773 176.519 -0.279 0.000 1.133 430 W CA -0.818 56.410 57.345 -0.195 0.000 1.219 430 W CB 1.596 30.993 29.460 -0.105 0.000 1.409 430 W HN 0.683 nan 8.180 nan 0.000 0.507 431 R N 1.338 121.698 120.500 -0.235 0.000 2.092 431 R HA -0.004 4.336 4.340 0.000 0.000 0.231 431 R C -0.047 175.910 176.300 -0.573 0.000 1.119 431 R CA 1.555 57.333 56.100 -0.537 0.000 0.970 431 R CB -0.262 29.535 30.300 -0.837 0.000 0.864 431 R HN 0.227 nan 8.270 nan 0.000 0.440 432 F N -0.272 119.651 119.950 -0.045 0.000 2.532 432 F HA 0.470 4.997 4.527 0.000 0.000 0.321 432 F C 1.171 176.918 175.800 -0.088 0.000 1.089 432 F CA -1.164 56.791 58.000 -0.074 0.000 0.926 432 F CB 1.486 40.411 39.000 -0.125 0.000 1.168 432 F HN -0.281 nan 8.300 nan 0.000 0.459 433 R N 0.696 121.267 120.500 0.119 0.000 2.117 433 R HA -0.136 4.204 4.340 0.000 0.000 0.243 433 R C 2.108 178.316 176.300 -0.154 0.000 1.143 433 R CA 1.359 57.453 56.100 -0.008 0.000 0.968 433 R CB -0.749 29.570 30.300 0.032 0.000 0.863 433 R HN 0.591 nan 8.270 nan 0.000 0.444 434 V N 1.629 121.413 119.914 -0.217 0.000 2.380 434 V HA -0.308 3.812 4.120 0.000 0.000 0.251 434 V C 2.031 177.932 176.094 -0.322 0.000 1.063 434 V CA 1.917 63.940 62.300 -0.462 0.000 1.055 434 V CB -0.200 31.358 31.823 -0.441 0.000 0.657 434 V HN 0.405 nan 8.190 nan 0.000 0.455 435 Q N -0.887 118.794 119.800 -0.198 0.000 2.172 435 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 435 Q C 2.176 177.790 176.000 -0.643 0.000 0.964 435 Q CA 1.756 57.416 55.803 -0.238 0.000 0.855 435 Q CB -0.170 28.563 28.738 -0.008 0.000 0.918 435 Q HN 0.650 nan 8.270 nan 0.000 0.444 436 V N 0.360 119.824 119.914 -0.751 0.000 2.427 436 V HA -0.225 3.895 4.120 0.000 0.000 0.248 436 V C 2.096 177.838 176.094 -0.587 0.000 1.051 436 V CA 1.816 63.480 62.300 -1.061 0.000 1.048 436 V CB -0.498 30.949 31.823 -0.627 0.000 0.666 436 V HN 0.266 nan 8.190 nan 0.000 0.456 437 S N 0.060 115.548 115.700 -0.353 0.000 2.356 437 S HA -0.223 4.247 4.470 0.000 0.000 0.223 437 S C 1.918 176.401 174.600 -0.195 0.000 1.032 437 S CA 1.620 59.694 58.200 -0.210 0.000 1.005 437 S CB -0.326 62.820 63.200 -0.089 0.000 0.867 437 S HN 0.697 nan 8.310 nan 0.000 0.449 438 E N 1.277 121.354 120.200 -0.205 0.000 2.265 438 E HA -0.099 4.252 4.350 0.000 0.000 0.196 438 E C 2.218 178.738 176.600 -0.133 0.000 0.996 438 E CA 1.110 57.430 56.400 -0.132 0.000 0.832 438 E CB -0.139 29.502 29.700 -0.098 0.000 0.756 438 E HN 0.607 nan 8.360 nan 0.000 0.491 439 S N -0.932 114.635 115.700 -0.223 0.000 2.461 439 S HA 0.041 4.511 4.470 0.000 0.000 0.228 439 S C 1.779 176.295 174.600 -0.139 0.000 1.005 439 S CA 0.798 58.907 58.200 -0.153 0.000 0.942 439 S CB 0.261 63.321 63.200 -0.234 0.000 0.776 439 S HN 0.382 nan 8.310 nan 0.000 0.514 440 G N -0.027 108.668 108.800 -0.174 0.000 2.234 440 G HA2 -0.296 3.664 3.960 0.000 0.000 0.235 440 G HA3 -0.296 3.664 3.960 0.000 0.000 0.235 440 G C 0.844 175.671 174.900 -0.123 0.000 0.997 440 G CA 0.249 45.268 45.100 -0.135 0.000 0.623 440 G HN 0.613 nan 8.290 nan 0.000 0.514 441 V N 0.089 119.894 119.914 -0.182 0.000 2.295 441 V HA 0.053 4.174 4.120 0.000 0.000 0.246 441 V C 1.152 177.247 176.094 0.001 0.000 1.049 441 V CA 2.478 64.686 62.300 -0.154 0.000 1.024 441 V CB -0.181 31.483 31.823 -0.264 0.000 0.648 441 V HN 0.699 nan 8.190 nan 0.000 0.447 442 H N -1.126 117.847 119.070 -0.162 0.000 3.108 442 H HA 0.411 4.967 4.556 0.000 0.000 0.301 442 H C 1.002 176.253 175.328 -0.129 0.000 1.139 442 H CA -0.503 55.499 56.048 -0.077 0.000 1.552 442 H CB 0.552 30.279 29.762 -0.057 0.000 1.663 442 H HN -0.041 nan 8.280 nan 0.000 0.517 443 R N 2.589 122.835 120.500 -0.425 0.000 2.081 443 R HA -0.017 4.323 4.340 0.000 0.000 0.235 443 R C -1.388 174.668 176.300 -0.407 0.000 1.131 443 R CA 0.510 56.341 56.100 -0.449 0.000 0.960 443 R CB -1.097 28.844 30.300 -0.598 0.000 0.856 443 R HN 0.451 nan 8.270 nan 0.000 0.436 444 P HA -0.057 nan 4.420 nan 0.000 0.265 444 P C -0.217 177.094 177.300 0.019 0.000 1.193 444 P CA 0.853 63.782 63.100 -0.285 0.000 0.765 444 P CB 0.308 31.851 31.700 -0.262 0.000 0.823 445 H N 0.717 119.725 119.070 -0.102 0.000 2.502 445 H HA 0.015 4.572 4.556 0.000 0.000 0.283 445 H C 1.044 176.380 175.328 0.013 0.000 1.015 445 H CA 0.476 56.498 56.048 -0.043 0.000 1.298 445 H CB 0.501 30.231 29.762 -0.054 0.000 1.411 445 H HN 0.148 nan 8.280 nan 0.000 0.556 446 V N -0.249 119.756 119.914 0.151 0.000 3.102 446 V HA 0.205 4.325 4.120 0.000 0.000 0.225 446 V C 0.856 177.037 176.094 0.144 0.000 1.301 446 V CA 0.349 62.723 62.300 0.123 0.000 1.308 446 V CB 0.184 32.059 31.823 0.088 0.000 1.129 446 V HN 0.270 nan 8.190 nan 0.000 0.502 447 A N 0.906 123.806 122.820 0.134 0.000 2.561 447 A HA 0.391 4.711 4.320 0.000 0.000 0.234 447 A C 1.668 179.420 177.584 0.279 0.000 1.055 447 A CA 0.772 52.907 52.037 0.162 0.000 0.756 447 A CB 0.039 19.103 19.000 0.107 0.000 0.986 447 A HN 0.530 nan 8.150 nan 0.000 0.505 448 G N 1.240 110.177 108.800 0.228 0.000 2.408 448 G HA2 0.122 4.082 3.960 0.000 0.000 0.217 448 G HA3 0.122 4.082 3.960 0.000 0.000 0.217 448 G C 0.495 175.561 174.900 0.277 0.000 1.150 448 G CA 0.688 45.927 45.100 0.231 0.000 0.776 448 G HN 0.676 nan 8.290 nan 0.000 0.542 449 I N -0.582 120.146 120.570 0.262 0.000 2.433 449 I HA 0.277 4.447 4.170 0.000 0.000 0.292 449 I C -0.785 175.472 176.117 0.233 0.000 1.001 449 I CA -0.858 60.572 61.300 0.216 0.000 1.119 449 I CB 2.304 40.333 38.000 0.048 0.000 1.289 449 I HN 0.052 nan 8.210 nan 0.000 0.438 450 H N 4.984 124.112 119.070 0.096 0.000 2.519 450 H HA 0.696 5.252 4.556 0.000 0.000 0.316 450 H C -0.522 174.787 175.328 -0.031 0.000 1.065 450 H CA -0.484 55.555 56.048 -0.016 0.000 1.264 450 H CB 1.309 31.022 29.762 -0.081 0.000 1.413 450 H HN 0.849 nan 8.280 nan 0.000 0.465 451 G N 4.231 112.967 108.800 -0.107 0.000 2.579 451 G HA2 0.250 4.211 3.960 0.000 0.000 0.292 451 G HA3 0.250 4.211 3.960 0.000 0.000 0.292 451 G C -1.683 173.121 174.900 -0.160 0.000 1.484 451 G CA -0.990 43.875 45.100 -0.390 0.000 0.813 451 G HN 0.598 nan 8.290 nan 0.000 0.515 452 R N 0.413 120.798 120.500 -0.190 0.000 2.494 452 R HA 0.443 4.783 4.340 0.000 0.000 0.305 452 R C 1.317 177.570 176.300 -0.078 0.000 0.959 452 R CA -0.199 55.868 56.100 -0.055 0.000 0.864 452 R CB 1.834 32.154 30.300 0.032 0.000 1.159 452 R HN 0.639 nan 8.270 nan 0.000 0.446 453 S N 1.236 116.903 115.700 -0.055 0.000 2.507 453 S HA -0.103 4.367 4.470 0.000 0.000 0.235 453 S C 0.715 175.284 174.600 -0.052 0.000 0.988 453 S CA 0.873 59.034 58.200 -0.065 0.000 0.944 453 S CB -0.194 62.975 63.200 -0.053 0.000 0.762 453 S HN 0.665 nan 8.310 nan 0.000 0.526 454 N N 0.265 118.948 118.700 -0.029 0.000 2.200 454 N HA 0.217 4.957 4.740 0.000 0.000 0.224 454 N C 0.404 175.916 175.510 0.004 0.000 1.179 454 N CA 0.249 53.291 53.050 -0.015 0.000 0.877 454 N CB 0.632 39.116 38.487 -0.005 0.000 1.072 454 N HN 0.338 nan 8.380 nan 0.000 0.519 455 D N -0.618 119.785 120.400 0.006 0.000 3.093 455 D HA 0.329 4.969 4.640 0.000 0.000 0.206 455 D C 0.505 176.834 176.300 0.048 0.000 1.512 455 D CA 0.820 54.858 54.000 0.062 0.000 1.420 455 D CB 0.591 41.466 40.800 0.125 0.000 1.166 455 D HN 0.119 nan 8.370 nan 0.000 0.285 456 G N -0.424 108.343 108.800 -0.056 0.000 2.327 456 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 456 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 456 G C -1.625 172.950 174.900 -0.542 0.000 1.290 456 G CA -0.034 44.984 45.100 -0.138 0.000 0.857 456 G HN 0.517 nan 8.290 nan 0.000 0.520 457 A N -1.006 121.550 122.820 -0.439 0.000 2.305 457 A HA 0.780 5.100 4.320 0.000 0.000 0.322 457 A C 0.036 177.278 177.584 -0.571 0.000 1.187 457 A CA -0.480 51.188 52.037 -0.615 0.000 0.825 457 A CB 0.746 19.564 19.000 -0.303 0.000 1.164 457 A HN 0.942 nan 8.150 nan 0.000 0.498 458 Y N 1.378 121.565 120.300 -0.189 0.000 2.500 458 Y HA 0.239 4.789 4.550 0.000 0.000 0.284 458 Y C 1.166 177.083 175.900 0.028 0.000 1.118 458 Y CA 0.531 58.520 58.100 -0.184 0.000 1.241 458 Y CB 0.063 38.299 38.460 -0.373 0.000 1.171 458 Y HN 0.714 nan 8.280 nan 0.000 0.540 459 S N 0.267 116.089 115.700 0.204 0.000 2.588 459 S HA 0.760 5.231 4.470 0.000 0.000 0.269 459 S C -1.398 173.337 174.600 0.225 0.000 1.157 459 S CA -0.918 57.448 58.200 0.277 0.000 0.824 459 S CB 2.126 65.588 63.200 0.438 0.000 1.126 459 S HN 0.233 nan 8.310 nan 0.000 0.464 460 L N -1.704 119.530 121.223 0.019 0.000 2.540 460 L HA 0.981 5.321 4.340 0.000 0.000 0.256 460 L C -1.655 174.986 176.870 -0.382 0.000 1.001 460 L CA -0.945 53.770 54.840 -0.209 0.000 0.843 460 L CB 1.275 43.041 42.059 -0.489 0.000 1.436 460 L HN 0.565 nan 8.230 nan 0.000 0.410 461 V N 2.020 121.721 119.914 -0.355 0.000 2.495 461 V HA 0.565 4.685 4.120 0.000 0.000 0.298 461 V C -0.339 175.745 176.094 -0.017 0.000 1.031 461 V CA -0.416 61.736 62.300 -0.247 0.000 0.871 461 V CB 1.663 33.322 31.823 -0.274 0.000 0.988 461 V HN 0.686 nan 8.190 nan 0.000 0.432 462 L N 4.078 125.248 121.223 -0.088 0.000 2.272 462 L HA 0.752 5.092 4.340 0.000 0.000 0.289 462 L C 0.557 177.397 176.870 -0.050 0.000 1.032 462 L CA -0.012 54.800 54.840 -0.046 0.000 0.810 462 L CB 1.591 43.489 42.059 -0.269 0.000 1.205 462 L HN 0.808 nan 8.230 nan 0.000 0.422 463 A N 2.228 125.046 122.820 -0.004 0.000 2.538 463 A HA 0.496 4.816 4.320 0.000 0.000 0.276 463 A C 0.999 178.588 177.584 0.007 0.000 0.908 463 A CA 0.228 52.266 52.037 0.001 0.000 1.042 463 A CB 0.228 19.242 19.000 0.023 0.000 1.218 463 A HN 0.901 nan 8.150 nan 0.000 0.517 464 G N -0.588 108.211 108.800 -0.001 0.000 2.225 464 G HA2 -0.174 3.786 3.960 0.000 0.000 0.267 464 G HA3 -0.174 3.786 3.960 0.000 0.000 0.267 464 G C 1.137 176.045 174.900 0.013 0.000 1.024 464 G CA 0.802 45.901 45.100 -0.001 0.000 0.784 464 G HN 1.485 nan 8.290 nan 0.000 0.507 465 G N -1.277 107.558 108.800 0.059 0.000 2.494 465 G HA2 0.305 4.265 3.960 0.000 0.000 0.216 465 G HA3 0.305 4.265 3.960 0.000 0.000 0.216 465 G C 0.422 175.271 174.900 -0.085 0.000 1.140 465 G CA 0.361 45.478 45.100 0.029 0.000 0.801 465 G HN 0.530 nan 8.290 nan 0.000 0.536 466 Y N 0.639 120.887 120.300 -0.087 0.000 2.328 466 Y HA 0.228 4.779 4.550 0.000 0.000 0.336 466 Y C 1.418 177.277 175.900 -0.069 0.000 0.960 466 Y CA -1.019 57.029 58.100 -0.087 0.000 1.134 466 Y CB 1.653 40.027 38.460 -0.143 0.000 1.166 466 Y HN 0.170 nan 8.280 nan 0.000 0.464 467 E N 1.085 121.310 120.200 0.041 0.000 2.265 467 E HA -0.204 4.146 4.350 0.000 0.000 0.196 467 E C -0.055 176.572 176.600 0.046 0.000 0.996 467 E CA 1.525 57.942 56.400 0.027 0.000 0.832 467 E CB 0.119 29.825 29.700 0.010 0.000 0.756 467 E HN 0.714 nan 8.360 nan 0.000 0.491 468 D N 1.446 121.889 120.400 0.072 0.000 2.349 468 D HA 0.002 4.642 4.640 0.000 0.000 0.215 468 D C -0.346 175.983 176.300 0.047 0.000 1.016 468 D CA 0.194 54.231 54.000 0.061 0.000 0.870 468 D CB -0.045 40.793 40.800 0.062 0.000 0.917 468 D HN 0.139 nan 8.370 nan 0.000 0.524 469 D N 1.019 121.434 120.400 0.025 0.000 2.493 469 D HA 0.038 4.678 4.640 0.000 0.000 0.240 469 D C 0.051 176.368 176.300 0.028 0.000 1.142 469 D CA 0.223 54.232 54.000 0.015 0.000 0.872 469 D CB 1.730 42.512 40.800 -0.030 0.000 1.173 469 D HN -0.136 nan 8.370 nan 0.000 0.467 470 V N 1.966 121.917 119.914 0.061 0.000 2.525 470 V HA 0.338 4.458 4.120 0.000 0.000 0.299 470 V C -1.338 174.686 176.094 -0.117 0.000 1.034 470 V CA -0.801 61.477 62.300 -0.035 0.000 0.863 470 V CB 2.086 33.911 31.823 0.003 0.000 0.999 470 V HN 0.315 nan 8.190 nan 0.000 0.423 471 D N 4.363 124.595 120.400 -0.279 0.000 2.303 471 D HA 0.456 5.096 4.640 0.000 0.000 0.236 471 D C 0.113 176.080 176.300 -0.554 0.000 1.068 471 D CA -0.117 53.706 54.000 -0.296 0.000 0.830 471 D CB 0.994 41.647 40.800 -0.245 0.000 1.109 471 D HN 0.724 nan 8.370 nan 0.000 0.496 472 H N 2.931 121.763 119.070 -0.396 0.000 2.567 472 H HA 0.291 4.847 4.556 0.000 0.000 0.267 472 H C 1.419 176.066 175.328 -1.135 0.000 1.148 472 H CA 0.257 55.896 56.048 -0.681 0.000 1.031 472 H CB 0.893 29.976 29.762 -1.132 0.000 1.691 472 H HN 0.695 nan 8.280 nan 0.000 0.588 473 G N 2.057 110.086 108.800 -1.285 0.000 4.766 473 G HA2 -0.438 3.522 3.960 0.000 0.000 0.314 473 G HA3 -0.438 3.522 3.960 0.000 0.000 0.314 473 G C 1.340 175.980 174.900 -0.433 0.000 1.427 473 G CA 0.443 44.462 45.100 -1.802 0.000 1.024 473 G HN 0.448 nan 8.290 nan 0.000 0.754 474 N N 1.147 119.745 118.700 -0.170 0.000 2.453 474 N HA 0.091 4.831 4.740 0.000 0.000 0.183 474 N C 0.540 176.302 175.510 0.419 0.000 1.041 474 N CA 1.641 54.861 53.050 0.283 0.000 0.900 474 N CB -0.044 38.629 38.487 0.310 0.000 0.961 474 N HN 0.694 nan 8.380 nan 0.000 0.443 475 F N -0.969 119.121 119.950 0.233 0.000 2.668 475 F HA 0.580 5.107 4.527 0.000 0.000 0.309 475 F C -1.362 174.621 175.800 0.305 0.000 1.117 475 F CA -1.515 56.609 58.000 0.207 0.000 0.951 475 F CB 0.757 39.780 39.000 0.040 0.000 1.323 475 F HN -0.163 nan 8.300 nan 0.000 0.451 476 F N -1.636 118.458 119.950 0.240 0.000 2.686 476 F HA 0.792 5.319 4.527 0.000 0.000 0.311 476 F C -1.393 174.553 175.800 0.244 0.000 1.128 476 F CA -1.248 56.814 58.000 0.103 0.000 0.946 476 F CB 1.652 40.615 39.000 -0.062 0.000 1.336 476 F HN 0.542 nan 8.300 nan 0.000 0.457 477 T N 1.897 116.699 114.554 0.413 0.000 2.756 477 T HA 0.332 4.683 4.350 0.000 0.000 0.290 477 T C -1.554 173.384 174.700 0.397 0.000 0.985 477 T CA -0.262 62.042 62.100 0.340 0.000 0.955 477 T CB 0.361 69.429 68.868 0.333 0.000 0.930 477 T HN 0.574 nan 8.240 nan 0.000 0.451 478 Y N 2.425 122.875 120.300 0.251 0.000 2.376 478 Y HA 0.506 5.056 4.550 0.000 0.000 0.325 478 Y C 0.484 176.475 175.900 0.152 0.000 1.199 478 Y CA -0.570 57.667 58.100 0.229 0.000 1.206 478 Y CB 1.209 39.800 38.460 0.217 0.000 1.229 478 Y HN 0.531 nan 8.280 nan 0.000 0.480 479 T N 3.513 117.811 114.554 -0.426 0.000 2.859 479 T HA 0.498 4.848 4.350 0.000 0.000 0.281 479 T C 0.235 174.713 174.700 -0.370 0.000 1.005 479 T CA -0.390 61.548 62.100 -0.270 0.000 1.025 479 T CB 1.170 69.880 68.868 -0.263 0.000 0.977 479 T HN 0.958 nan 8.240 nan 0.000 0.458 480 G N 1.732 110.548 108.800 0.028 0.000 2.664 480 G HA2 0.388 4.349 3.960 0.000 0.000 0.242 480 G HA3 0.388 4.349 3.960 0.000 0.000 0.242 480 G C 0.406 175.133 174.900 -0.289 0.000 1.225 480 G CA -0.519 44.601 45.100 0.033 0.000 0.849 480 G HN 0.858 nan 8.290 nan 0.000 0.581 481 S N -0.387 115.199 115.700 -0.189 0.000 2.681 481 S HA 0.794 5.264 4.470 0.000 0.000 0.270 481 S C 0.852 175.514 174.600 0.104 0.000 1.209 481 S CA 0.449 58.576 58.200 -0.122 0.000 0.988 481 S CB 1.035 64.220 63.200 -0.026 0.000 1.006 481 S HN 2.571 nan 8.310 nan 0.000 0.558 482 G N 0.106 109.034 108.800 0.214 0.000 2.642 482 G HA2 0.331 4.291 3.960 0.000 0.000 0.231 482 G HA3 0.331 4.291 3.960 0.000 0.000 0.231 482 G C 0.744 175.734 174.900 0.150 0.000 1.338 482 G CA 0.336 45.525 45.100 0.148 0.000 0.883 482 G HN 2.535 nan 8.290 nan 0.000 0.570 483 G N -1.552 107.291 108.800 0.071 0.000 2.143 483 G HA2 -0.055 3.905 3.960 0.000 0.000 0.248 483 G HA3 -0.055 3.905 3.960 0.000 0.000 0.248 483 G C 0.267 175.118 174.900 -0.082 0.000 0.991 483 G CA 1.671 46.773 45.100 0.004 0.000 0.689 483 G HN 1.167 nan 8.290 nan 0.000 0.522 484 R N -0.369 120.101 120.500 -0.050 0.000 2.686 484 R HA 0.463 4.803 4.340 0.000 0.000 0.283 484 R C -1.474 174.788 176.300 -0.064 0.000 0.978 484 R CA -0.970 55.085 56.100 -0.075 0.000 0.897 484 R CB 1.414 31.687 30.300 -0.045 0.000 1.192 484 R HN 0.120 nan 8.270 nan 0.000 0.457 485 D N 3.242 123.596 120.400 -0.076 0.000 2.339 485 D HA 0.108 4.749 4.640 0.000 0.000 0.241 485 D C 0.177 176.455 176.300 -0.037 0.000 1.183 485 D CA -0.100 53.868 54.000 -0.053 0.000 0.859 485 D CB 0.882 41.648 40.800 -0.056 0.000 1.067 485 D HN 0.463 nan 8.370 nan 0.000 0.484 486 L N 2.420 123.630 121.223 -0.023 0.000 2.741 486 L HA 0.177 4.517 4.340 0.000 0.000 0.237 486 L C 0.741 177.604 176.870 -0.013 0.000 1.178 486 L CA -0.398 54.433 54.840 -0.016 0.000 0.973 486 L CB -0.092 41.964 42.059 -0.006 0.000 1.255 486 L HN 0.191 nan 8.230 nan 0.000 0.498 487 S N 0.932 116.624 115.700 -0.014 0.000 2.571 487 S HA 0.155 4.625 4.470 0.000 0.000 0.298 487 S C 1.297 175.891 174.600 -0.010 0.000 1.280 487 S CA 0.979 59.172 58.200 -0.011 0.000 1.052 487 S CB 0.447 63.640 63.200 -0.012 0.000 0.799 487 S HN 0.718 nan 8.310 nan 0.000 0.501 488 G N 2.462 111.257 108.800 -0.008 0.000 2.132 488 G HA2 -0.280 3.681 3.960 0.000 0.000 0.228 488 G HA3 -0.280 3.681 3.960 0.000 0.000 0.228 488 G C 0.143 175.039 174.900 -0.006 0.000 1.000 488 G CA 0.039 45.135 45.100 -0.007 0.000 0.693 488 G HN 1.005 nan 8.290 nan 0.000 0.515 489 N N -0.898 117.799 118.700 -0.006 0.000 2.738 489 N HA -0.163 4.577 4.740 0.000 0.000 0.249 489 N C 0.510 176.018 175.510 -0.004 0.000 1.047 489 N CA 1.856 54.903 53.050 -0.004 0.000 0.707 489 N CB -0.834 37.651 38.487 -0.004 0.000 0.937 489 N HN 0.920 nan 8.380 nan 0.000 0.545 490 K N -0.038 120.359 120.400 -0.005 0.000 2.102 490 K HA 0.329 4.649 4.320 0.000 0.000 0.244 490 K C 1.177 177.777 176.600 0.000 0.000 1.021 490 K CA -0.599 55.685 56.287 -0.006 0.000 0.913 490 K CB 0.829 33.321 32.500 -0.013 0.000 1.062 490 K HN 0.104 nan 8.250 nan 0.000 0.485 491 R N -0.058 120.443 120.500 0.002 0.000 2.287 491 R HA 0.069 4.409 4.340 0.000 0.000 0.197 491 R C 0.600 176.905 176.300 0.008 0.000 0.900 491 R CA 0.537 56.645 56.100 0.013 0.000 1.052 491 R CB 0.551 30.864 30.300 0.023 0.000 1.117 491 R HN 0.876 nan 8.270 nan 0.000 0.568 492 T N -1.983 112.561 114.554 -0.017 0.000 2.883 492 T HA 0.866 5.216 4.350 0.000 0.000 0.301 492 T C -0.827 173.828 174.700 -0.075 0.000 1.158 492 T CA -0.579 61.486 62.100 -0.058 0.000 1.007 492 T CB 2.733 71.556 68.868 -0.074 0.000 1.186 492 T HN 0.154 nan 8.240 nan 0.000 0.499 493 A N 0.831 123.579 122.820 -0.120 0.000 2.540 493 A HA 0.694 5.014 4.320 0.000 0.000 0.291 493 A C -1.145 176.354 177.584 -0.141 0.000 1.083 493 A CA -0.960 51.015 52.037 -0.104 0.000 0.650 493 A CB 0.787 19.741 19.000 -0.076 0.000 1.292 493 A HN 0.793 nan 8.150 nan 0.000 0.435 494 E N 1.323 121.463 120.200 -0.101 0.000 2.390 494 E HA 0.201 4.552 4.350 0.000 0.000 0.261 494 E C -0.368 176.173 176.600 -0.098 0.000 1.076 494 E CA -0.325 56.021 56.400 -0.090 0.000 0.905 494 E CB 0.336 30.014 29.700 -0.037 0.000 0.984 494 E HN 0.484 nan 8.360 nan 0.000 0.427 495 Q N 0.815 120.573 119.800 -0.070 0.000 2.263 495 Q HA -0.000 4.340 4.340 0.000 0.000 0.289 495 Q C 0.636 176.490 176.000 -0.243 0.000 1.061 495 Q CA 0.403 56.150 55.803 -0.093 0.000 0.927 495 Q CB 0.309 29.086 28.738 0.065 0.000 1.154 495 Q HN 0.576 nan 8.270 nan 0.000 0.378 496 S N -0.443 114.946 115.700 -0.519 0.000 2.733 496 S HA 0.268 4.738 4.470 0.000 0.000 0.247 496 S C 0.528 174.354 174.600 -1.289 0.000 1.043 496 S CA -0.106 57.635 58.200 -0.766 0.000 1.066 496 S CB -0.131 62.892 63.200 -0.296 0.000 1.045 496 S HN 0.736 nan 8.310 nan 0.000 0.586 497 C N -0.245 118.366 119.300 -1.149 0.000 3.321 497 C HA 0.708 5.168 4.460 0.000 0.000 0.329 497 C C -1.522 173.312 174.990 -0.260 0.000 1.394 497 C CA -1.127 57.476 59.018 -0.692 0.000 1.291 497 C CB 0.413 28.003 27.740 -0.251 0.000 1.606 497 C HN 0.165 nan 8.230 nan 0.000 0.463 498 D N 1.804 122.236 120.400 0.053 0.000 2.455 498 D HA 0.262 4.902 4.640 0.000 0.000 0.241 498 D C 0.293 176.666 176.300 0.120 0.000 1.138 498 D CA 0.717 54.802 54.000 0.141 0.000 0.877 498 D CB 0.651 41.545 40.800 0.157 0.000 1.187 498 D HN 0.579 nan 8.370 nan 0.000 0.451 499 Q N 1.433 121.335 119.800 0.170 0.000 2.471 499 Q HA 0.320 4.660 4.340 0.000 0.000 0.223 499 Q C -0.083 176.128 176.000 0.350 0.000 1.045 499 Q CA -0.043 55.906 55.803 0.243 0.000 0.956 499 Q CB 0.986 29.911 28.738 0.312 0.000 1.249 499 Q HN 0.232 nan 8.270 nan 0.000 0.549 500 K N 0.671 121.246 120.400 0.292 0.000 2.426 500 K HA 0.339 4.659 4.320 0.000 0.000 0.251 500 K C -1.165 175.386 176.600 -0.082 0.000 0.941 500 K CA -0.904 55.508 56.287 0.209 0.000 0.808 500 K CB 1.405 33.963 32.500 0.097 0.000 1.265 500 K HN 0.279 nan 8.250 nan 0.000 0.432 501 L N 2.969 123.964 121.223 -0.381 0.000 2.391 501 L HA 0.123 4.463 4.340 0.000 0.000 0.249 501 L C -0.518 176.175 176.870 -0.294 0.000 1.308 501 L CA 0.628 55.069 54.840 -0.664 0.000 1.209 501 L CB -0.811 40.591 42.059 -1.094 0.000 1.401 501 L HN 0.773 nan 8.230 nan 0.000 0.416 502 T N -1.567 112.883 114.554 -0.173 0.000 2.831 502 T HA 0.608 4.958 4.350 0.000 0.000 0.287 502 T C 0.444 175.095 174.700 -0.081 0.000 1.070 502 T CA -0.700 61.340 62.100 -0.100 0.000 1.010 502 T CB 1.425 70.264 68.868 -0.048 0.000 1.264 502 T HN 0.285 nan 8.240 nan 0.000 0.532 503 N N 0.608 119.273 118.700 -0.058 0.000 1.170 503 N HA -0.267 4.474 4.740 0.000 0.000 0.121 503 N C 1.519 176.990 175.510 -0.064 0.000 0.786 503 N CA 2.729 55.753 53.050 -0.044 0.000 0.876 503 N CB -1.751 36.724 38.487 -0.021 0.000 1.094 503 N HN 1.103 nan 8.380 nan 0.000 0.586 504 T N -2.202 112.320 114.554 -0.053 0.000 2.995 504 T HA 0.008 4.358 4.350 0.000 0.000 0.269 504 T C 1.352 175.983 174.700 -0.115 0.000 1.091 504 T CA 1.578 63.630 62.100 -0.080 0.000 1.128 504 T CB -0.245 68.598 68.868 -0.042 0.000 0.891 504 T HN 0.338 nan 8.240 nan 0.000 0.492 505 N N 1.566 120.214 118.700 -0.087 0.000 2.120 505 N HA -0.035 4.705 4.740 0.000 0.000 0.188 505 N C 1.919 177.355 175.510 -0.123 0.000 1.024 505 N CA 1.158 54.169 53.050 -0.064 0.000 0.852 505 N CB -0.426 38.037 38.487 -0.040 0.000 1.003 505 N HN 0.529 nan 8.380 nan 0.000 0.424 506 R N 0.548 120.946 120.500 -0.171 0.000 2.090 506 R HA 0.058 4.398 4.340 0.000 0.000 0.228 506 R C 1.967 178.160 176.300 -0.179 0.000 1.110 506 R CA 1.149 57.129 56.100 -0.200 0.000 0.973 506 R CB -0.167 30.039 30.300 -0.157 0.000 0.869 506 R HN 0.172 nan 8.270 nan 0.000 0.440 507 A N 1.208 123.932 122.820 -0.161 0.000 1.883 507 A HA -0.192 4.129 4.320 0.000 0.000 0.217 507 A C 2.014 179.482 177.584 -0.194 0.000 1.186 507 A CA 1.339 53.270 52.037 -0.177 0.000 0.624 507 A CB -0.693 18.182 19.000 -0.207 0.000 0.822 507 A HN 0.371 nan 8.150 nan 0.000 0.444 508 L N -0.298 120.792 121.223 -0.222 0.000 2.083 508 L HA -0.063 4.277 4.340 0.000 0.000 0.209 508 L C 2.693 179.466 176.870 -0.162 0.000 1.083 508 L CA 2.089 56.782 54.840 -0.245 0.000 0.752 508 L CB -0.829 40.925 42.059 -0.508 0.000 0.899 508 L HN 0.366 nan 8.230 nan 0.000 0.433 509 A N -0.730 121.958 122.820 -0.219 0.000 1.933 509 A HA -0.168 4.152 4.320 0.000 0.000 0.218 509 A C 2.249 179.639 177.584 -0.324 0.000 1.175 509 A CA 1.760 53.422 52.037 -0.625 0.000 0.628 509 A CB -0.858 17.503 19.000 -1.065 0.000 0.814 509 A HN 0.482 nan 8.150 nan 0.000 0.444 510 L N -0.328 120.781 121.223 -0.189 0.000 2.187 510 L HA -0.223 4.118 4.340 0.000 0.000 0.213 510 L C 2.010 178.862 176.870 -0.029 0.000 1.100 510 L CA 1.184 55.972 54.840 -0.087 0.000 0.765 510 L CB -0.658 41.355 42.059 -0.077 0.000 0.904 510 L HN 0.382 nan 8.230 nan 0.000 0.437 511 N N -0.705 117.980 118.700 -0.025 0.000 2.289 511 N HA -0.118 4.622 4.740 0.000 0.000 0.184 511 N C 0.779 176.363 175.510 0.124 0.000 1.016 511 N CA 0.480 53.551 53.050 0.036 0.000 0.872 511 N CB -0.433 38.076 38.487 0.036 0.000 0.973 511 N HN 0.256 nan 8.380 nan 0.000 0.433 512 C N 0.969 120.355 119.300 0.143 0.000 2.634 512 C HA 0.026 4.487 4.460 0.000 0.000 0.418 512 C C 0.679 175.834 174.990 0.274 0.000 1.373 512 C CA -0.668 58.508 59.018 0.264 0.000 1.756 512 C CB -1.602 26.367 27.740 0.381 0.000 2.589 512 C HN 0.345 nan 8.230 nan 0.000 0.602 513 F N 5.678 125.709 119.950 0.135 0.000 2.666 513 F HA 0.493 5.020 4.527 0.000 0.000 0.362 513 F C 0.594 176.453 175.800 0.099 0.000 1.190 513 F CA 0.291 58.343 58.000 0.087 0.000 1.328 513 F CB -0.665 38.376 39.000 0.068 0.000 1.682 513 F HN 0.793 nan 8.300 nan 0.000 0.623 514 A N 2.397 125.235 122.820 0.030 0.000 2.606 514 A HA 0.701 5.021 4.320 0.000 0.000 0.293 514 A C -2.793 174.793 177.584 0.003 0.000 1.082 514 A CA -1.514 50.527 52.037 0.007 0.000 0.685 514 A CB 0.572 19.638 19.000 0.111 0.000 1.284 514 A HN 0.151 nan 8.150 nan 0.000 0.408 515 P HA 0.307 nan 4.420 nan 0.000 0.268 515 P C -0.235 177.112 177.300 0.077 0.000 1.205 515 P CA 0.001 63.103 63.100 0.003 0.000 0.771 515 P CB 0.278 31.973 31.700 -0.008 0.000 0.858 516 I N 2.975 123.589 120.570 0.074 0.000 2.618 516 I HA 0.102 4.272 4.170 0.000 0.000 0.284 516 I C 0.072 176.263 176.117 0.123 0.000 1.146 516 I CA 0.564 61.940 61.300 0.128 0.000 1.425 516 I CB -0.066 37.955 38.000 0.036 0.000 1.383 516 I HN 0.254 nan 8.210 nan 0.000 0.562 517 N N 5.850 124.667 118.700 0.196 0.000 2.519 517 N HA 0.156 4.897 4.740 0.000 0.000 0.286 517 N C -0.676 174.942 175.510 0.180 0.000 1.079 517 N CA -0.559 52.574 53.050 0.138 0.000 0.878 517 N CB 1.228 39.772 38.487 0.095 0.000 1.375 517 N HN 0.671 nan 8.380 nan 0.000 0.514 518 D N 1.766 122.237 120.400 0.118 0.000 2.328 518 D HA 0.014 4.654 4.640 0.000 0.000 0.221 518 D C 0.707 177.223 176.300 0.361 0.000 1.072 518 D CA 0.641 54.700 54.000 0.098 0.000 0.850 518 D CB 0.586 41.376 40.800 -0.017 0.000 0.922 518 D HN 0.333 nan 8.370 nan 0.000 0.516 519 Q N 0.537 120.522 119.800 0.307 0.000 2.240 519 Q HA 0.030 4.370 4.340 0.000 0.000 0.194 519 Q C 1.664 177.819 176.000 0.259 0.000 0.982 519 Q CA 1.090 57.051 55.803 0.264 0.000 0.842 519 Q CB -0.212 28.611 28.738 0.141 0.000 0.941 519 Q HN 0.574 nan 8.270 nan 0.000 0.516 520 E N 0.350 120.661 120.200 0.186 0.000 2.481 520 E HA 0.288 4.639 4.350 0.000 0.000 0.198 520 E C 0.631 177.301 176.600 0.116 0.000 1.027 520 E CA 0.552 57.013 56.400 0.101 0.000 0.900 520 E CB 0.625 30.346 29.700 0.035 0.000 0.993 520 E HN 0.263 nan 8.360 nan 0.000 0.482 521 G N 1.105 110.044 108.800 0.231 0.000 2.741 521 G HA2 0.040 4.000 3.960 0.000 0.000 0.222 521 G HA3 0.040 4.000 3.960 0.000 0.000 0.222 521 G C -0.330 174.361 174.900 -0.349 0.000 1.364 521 G CA -0.125 44.923 45.100 -0.087 0.000 0.866 521 G HN 0.793 nan 8.290 nan 0.000 0.555 522 A N -0.734 121.584 122.820 -0.837 0.000 2.564 522 A HA 0.947 5.267 4.320 0.000 0.000 0.288 522 A C -0.412 177.040 177.584 -0.220 0.000 1.164 522 A CA 0.732 52.553 52.037 -0.360 0.000 0.712 522 A CB 1.994 20.930 19.000 -0.106 0.000 1.303 522 A HN 1.773 nan 8.150 nan 0.000 0.418 523 E N 0.059 120.247 120.200 -0.021 0.000 2.291 523 E HA 0.587 4.937 4.350 0.000 0.000 0.276 523 E C -0.834 175.844 176.600 0.128 0.000 0.896 523 E CA -0.659 55.780 56.400 0.065 0.000 0.774 523 E CB 1.814 31.526 29.700 0.018 0.000 1.227 523 E HN 1.161 nan 8.360 nan 0.000 0.413 524 A N 3.419 126.367 122.820 0.214 0.000 2.310 524 A HA 0.215 4.535 4.320 0.000 0.000 0.300 524 A C 0.945 178.692 177.584 0.272 0.000 1.269 524 A CA -0.459 51.743 52.037 0.274 0.000 0.909 524 A CB 0.836 20.068 19.000 0.387 0.000 1.144 524 A HN 0.581 nan 8.150 nan 0.000 0.540 525 K N 1.266 121.791 120.400 0.208 0.000 2.147 525 K HA -0.097 4.224 4.320 0.000 0.000 0.205 525 K C 0.577 177.285 176.600 0.181 0.000 1.049 525 K CA 1.797 58.191 56.287 0.180 0.000 0.936 525 K CB -0.184 32.386 32.500 0.117 0.000 0.722 525 K HN 0.872 nan 8.250 nan 0.000 0.446 526 D N 0.187 120.691 120.400 0.173 0.000 3.088 526 D HA 0.069 4.709 4.640 0.000 0.000 0.310 526 D C 1.178 177.446 176.300 -0.053 0.000 1.351 526 D CA -0.668 53.335 54.000 0.005 0.000 0.921 526 D CB -0.539 40.259 40.800 -0.003 0.000 1.045 526 D HN 0.454 nan 8.370 nan 0.000 0.504 527 W N 0.860 122.181 121.300 0.036 0.000 2.331 527 W HA -0.188 4.473 4.660 0.000 0.000 0.291 527 W C 0.834 177.335 176.519 -0.030 0.000 1.214 527 W CA 0.243 57.616 57.345 0.046 0.000 1.228 527 W CB -0.700 28.795 29.460 0.058 0.000 1.135 527 W HN 0.139 nan 8.180 nan 0.000 0.537 528 R N 0.797 120.844 120.500 -0.756 0.000 2.237 528 R HA -0.050 4.291 4.340 0.000 0.000 0.219 528 R C 2.270 178.316 176.300 -0.425 0.000 1.080 528 R CA 1.402 57.082 56.100 -0.700 0.000 0.995 528 R CB -0.282 29.463 30.300 -0.925 0.000 0.875 528 R HN 0.068 nan 8.270 nan 0.000 0.462 529 S N 0.153 115.539 115.700 -0.524 0.000 2.527 529 S HA 0.050 4.520 4.470 0.000 0.000 0.222 529 S C 1.119 175.337 174.600 -0.637 0.000 0.985 529 S CA 0.272 58.005 58.200 -0.778 0.000 0.921 529 S CB 0.290 62.615 63.200 -1.458 0.000 0.772 529 S HN 0.490 nan 8.310 nan 0.000 0.529 530 G N 1.559 110.239 108.800 -0.201 0.000 2.744 530 G HA2 0.155 4.115 3.960 0.000 0.000 0.257 530 G HA3 0.155 4.115 3.960 0.000 0.000 0.257 530 G C -0.299 174.615 174.900 0.023 0.000 1.244 530 G CA -0.471 44.694 45.100 0.109 0.000 0.916 530 G HN 0.291 nan 8.290 nan 0.000 0.564 531 K N 1.461 121.878 120.400 0.029 0.000 2.270 531 K HA 0.214 4.534 4.320 0.000 0.000 0.276 531 K C -2.112 174.514 176.600 0.042 0.000 1.023 531 K CA -1.226 55.009 56.287 -0.086 0.000 0.955 531 K CB 1.158 33.505 32.500 -0.254 0.000 0.975 531 K HN 0.300 nan 8.250 nan 0.000 0.471 532 P HA 0.035 nan 4.420 nan 0.000 0.271 532 P C -0.719 176.732 177.300 0.250 0.000 1.216 532 P CA -0.243 62.960 63.100 0.172 0.000 0.776 532 P CB 0.810 32.609 31.700 0.165 0.000 0.881 533 V N 4.829 124.886 119.914 0.239 0.000 2.409 533 V HA 0.324 4.444 4.120 0.000 0.000 0.291 533 V C 0.903 177.177 176.094 0.299 0.000 1.020 533 V CA -0.794 61.642 62.300 0.225 0.000 0.848 533 V CB 1.261 33.171 31.823 0.145 0.000 0.990 533 V HN 0.455 nan 8.190 nan 0.000 0.430 534 R N 2.998 123.683 120.500 0.310 0.000 2.316 534 R HA 0.462 4.803 4.340 0.000 0.000 0.314 534 R C -0.858 175.652 176.300 0.350 0.000 1.069 534 R CA -0.238 56.117 56.100 0.425 0.000 0.959 534 R CB 1.154 31.672 30.300 0.362 0.000 0.987 534 R HN 0.513 nan 8.270 nan 0.000 0.446 535 V N 4.761 124.902 119.914 0.378 0.000 2.417 535 V HA 0.278 4.398 4.120 0.000 0.000 0.291 535 V C -0.086 176.109 176.094 0.167 0.000 1.024 535 V CA -0.693 61.683 62.300 0.128 0.000 0.861 535 V CB 1.953 33.709 31.823 -0.111 0.000 0.985 535 V HN 0.432 nan 8.190 nan 0.000 0.436 536 V N 6.190 126.136 119.914 0.053 0.000 2.459 536 V HA 0.523 4.644 4.120 0.000 0.000 0.295 536 V C 0.113 176.190 176.094 -0.028 0.000 1.029 536 V CA -0.794 61.567 62.300 0.102 0.000 0.874 536 V CB 1.876 33.747 31.823 0.079 0.000 0.985 536 V HN 0.791 nan 8.190 nan 0.000 0.438 537 R N 3.476 123.983 120.500 0.012 0.000 2.407 537 R HA 0.435 4.775 4.340 0.000 0.000 0.303 537 R C -0.309 175.997 176.300 0.011 0.000 0.981 537 R CA -0.499 55.580 56.100 -0.035 0.000 0.905 537 R CB 1.323 31.602 30.300 -0.034 0.000 1.099 537 R HN 0.759 nan 8.270 nan 0.000 0.459 538 N N 1.647 120.338 118.700 -0.015 0.000 2.319 538 N HA 0.052 4.792 4.740 0.000 0.000 0.305 538 N C 0.805 176.309 175.510 -0.011 0.000 1.103 538 N CA -0.287 52.763 53.050 -0.000 0.000 0.815 538 N CB 2.267 40.755 38.487 0.000 0.000 1.288 538 N HN 0.297 nan 8.380 nan 0.000 0.493 539 V N 3.909 123.817 119.914 -0.009 0.000 2.380 539 V HA -0.220 3.900 4.120 0.000 0.000 0.251 539 V C 2.070 178.155 176.094 -0.015 0.000 1.063 539 V CA 1.972 64.264 62.300 -0.014 0.000 1.055 539 V CB -0.378 31.436 31.823 -0.016 0.000 0.657 539 V HN 0.699 nan 8.190 nan 0.000 0.455 540 K N -0.078 120.316 120.400 -0.009 0.000 2.283 540 K HA -0.037 4.283 4.320 0.000 0.000 0.202 540 K C 1.971 178.561 176.600 -0.018 0.000 1.048 540 K CA 0.988 57.270 56.287 -0.008 0.000 0.948 540 K CB -0.569 31.933 32.500 0.003 0.000 0.742 540 K HN 0.624 nan 8.250 nan 0.000 0.458 541 G N 0.871 109.654 108.800 -0.028 0.000 2.586 541 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 541 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 541 G C 1.320 176.190 174.900 -0.049 0.000 1.128 541 G CA 0.687 45.761 45.100 -0.044 0.000 0.774 541 G HN 0.396 nan 8.290 nan 0.000 0.543 542 G N 0.385 109.160 108.800 -0.040 0.000 2.422 542 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 542 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 542 G C 1.729 176.602 174.900 -0.044 0.000 1.140 542 G CA 1.242 46.314 45.100 -0.046 0.000 0.775 542 G HN 0.446 nan 8.290 nan 0.000 0.545 543 K N 0.563 120.943 120.400 -0.033 0.000 2.113 543 K HA -0.119 4.201 4.320 0.000 0.000 0.208 543 K C 1.479 178.059 176.600 -0.033 0.000 1.047 543 K CA 1.816 58.086 56.287 -0.028 0.000 0.928 543 K CB -0.524 31.964 32.500 -0.021 0.000 0.716 543 K HN 0.608 nan 8.250 nan 0.000 0.446 544 N N -0.643 118.033 118.700 -0.040 0.000 2.433 544 N HA 0.210 4.950 4.740 0.000 0.000 0.270 544 N C -1.304 174.168 175.510 -0.064 0.000 1.354 544 N CA -0.060 52.963 53.050 -0.044 0.000 0.889 544 N CB 1.467 39.934 38.487 -0.035 0.000 1.285 544 N HN 0.175 nan 8.380 nan 0.000 0.503 545 S N -0.397 115.259 115.700 -0.073 0.000 2.533 545 S HA 0.269 4.739 4.470 0.000 0.000 0.271 545 S C -0.132 174.392 174.600 -0.127 0.000 1.143 545 S CA -0.714 57.435 58.200 -0.085 0.000 0.891 545 S CB 0.989 64.142 63.200 -0.079 0.000 1.105 545 S HN 0.130 nan 8.310 nan 0.000 0.468 546 K N 2.318 122.588 120.400 -0.216 0.000 2.418 546 K HA 0.099 4.419 4.320 0.000 0.000 0.195 546 K C 0.277 176.509 176.600 -0.613 0.000 1.035 546 K CA 0.875 56.901 56.287 -0.434 0.000 1.003 546 K CB 0.014 32.157 32.500 -0.596 0.000 0.793 546 K HN 0.650 nan 8.250 nan 0.000 0.494 547 Y N 0.900 121.050 120.300 -0.250 0.000 2.478 547 Y HA 0.273 4.823 4.550 0.000 0.000 0.261 547 Y C 0.998 176.798 175.900 -0.167 0.000 1.127 547 Y CA -0.708 57.199 58.100 -0.322 0.000 1.288 547 Y CB 0.176 38.263 38.460 -0.622 0.000 1.084 547 Y HN -0.080 nan 8.280 nan 0.000 0.530 548 A N 2.845 125.642 122.820 -0.038 0.000 2.498 548 A HA 0.230 4.550 4.320 0.000 0.000 0.239 548 A C -2.004 175.579 177.584 -0.002 0.000 1.068 548 A CA -1.081 50.941 52.037 -0.024 0.000 0.766 548 A CB -0.458 18.516 19.000 -0.044 0.000 1.003 548 A HN 0.048 nan 8.150 nan 0.000 0.497 549 P HA 0.267 nan 4.420 nan 0.000 0.274 549 P C 0.558 177.856 177.300 -0.004 0.000 1.256 549 P CA 0.274 63.385 63.100 0.018 0.000 0.795 549 P CB 0.972 32.684 31.700 0.020 0.000 1.038 550 A N 0.053 122.870 122.820 -0.005 0.000 2.119 550 A HA -0.048 4.272 4.320 0.000 0.000 0.217 550 A C 0.915 178.493 177.584 -0.010 0.000 1.153 550 A CA 1.147 53.179 52.037 -0.008 0.000 0.692 550 A CB -0.513 18.485 19.000 -0.004 0.000 0.799 550 A HN 0.718 nan 8.150 nan 0.000 0.458 551 E N -2.685 117.504 120.200 -0.019 0.000 2.363 551 E HA 0.450 4.800 4.350 0.000 0.000 0.281 551 E C 0.380 176.945 176.600 -0.060 0.000 0.953 551 E CA -0.225 56.155 56.400 -0.033 0.000 0.778 551 E CB 1.030 30.717 29.700 -0.022 0.000 1.220 551 E HN 0.833 nan 8.360 nan 0.000 0.431 552 G N 3.310 112.059 108.800 -0.085 0.000 2.582 552 G HA2 -0.289 3.671 3.960 0.000 0.000 0.288 552 G HA3 -0.289 3.671 3.960 0.000 0.000 0.288 552 G C -0.549 174.338 174.900 -0.022 0.000 1.247 552 G CA 0.182 45.220 45.100 -0.104 0.000 0.972 552 G HN 0.643 nan 8.290 nan 0.000 0.557 553 N N 0.465 119.187 118.700 0.036 0.000 2.238 553 N HA 0.580 5.320 4.740 0.000 0.000 0.302 553 N C -0.493 175.137 175.510 0.200 0.000 1.072 553 N CA -0.582 52.551 53.050 0.138 0.000 0.792 553 N CB 2.332 40.951 38.487 0.221 0.000 1.425 553 N HN 0.720 nan 8.380 nan 0.000 0.478 554 R N 1.629 122.244 120.500 0.193 0.000 2.575 554 R HA 0.213 4.553 4.340 0.000 0.000 0.293 554 R C -1.383 175.096 176.300 0.299 0.000 0.983 554 R CA -0.657 55.548 56.100 0.176 0.000 0.887 554 R CB 1.345 31.701 30.300 0.093 0.000 1.184 554 R HN 0.512 nan 8.270 nan 0.000 0.445 555 Y N 3.825 124.264 120.300 0.231 0.000 2.480 555 Y HA 0.131 4.681 4.550 0.000 0.000 0.341 555 Y C -0.251 175.764 175.900 0.191 0.000 1.031 555 Y CA 0.081 58.337 58.100 0.261 0.000 1.295 555 Y CB 1.015 39.681 38.460 0.343 0.000 1.162 555 Y HN 0.678 nan 8.280 nan 0.000 0.523 556 D N 3.908 124.148 120.400 -0.267 0.000 2.398 556 D HA 0.306 4.946 4.640 0.000 0.000 0.210 556 D C 0.944 177.085 176.300 -0.265 0.000 1.094 556 D CA 1.101 55.020 54.000 -0.135 0.000 0.839 556 D CB 0.463 41.408 40.800 0.241 0.000 0.963 556 D HN 0.914 nan 8.370 nan 0.000 0.506 557 G N 0.488 108.762 108.800 -0.878 0.000 2.500 557 G HA2 -0.156 3.804 3.960 0.000 0.000 0.209 557 G HA3 -0.156 3.804 3.960 0.000 0.000 0.209 557 G C -1.089 173.913 174.900 0.169 0.000 1.283 557 G CA -0.855 44.008 45.100 -0.396 0.000 0.960 557 G HN 0.018 nan 8.290 nan 0.000 0.528 558 I N 1.148 121.833 120.570 0.192 0.000 2.354 558 I HA 0.582 4.752 4.170 0.000 0.000 0.292 558 I C -0.113 176.140 176.117 0.228 0.000 0.989 558 I CA -0.616 60.856 61.300 0.287 0.000 1.188 558 I CB 0.668 38.787 38.000 0.198 0.000 1.342 558 I HN 0.535 nan 8.210 nan 0.000 0.457 559 Y N 4.607 125.020 120.300 0.187 0.000 2.621 559 Y HA 0.559 5.109 4.550 0.000 0.000 0.334 559 Y C 0.042 176.036 175.900 0.157 0.000 1.074 559 Y CA -0.954 57.248 58.100 0.171 0.000 1.149 559 Y CB 2.091 40.639 38.460 0.147 0.000 1.302 559 Y HN 0.353 nan 8.280 nan 0.000 0.501 560 K N 0.068 120.662 120.400 0.323 0.000 2.426 560 K HA 0.558 4.878 4.320 0.000 0.000 0.251 560 K C -1.747 174.982 176.600 0.215 0.000 0.941 560 K CA -0.698 55.769 56.287 0.300 0.000 0.808 560 K CB 2.183 34.982 32.500 0.498 0.000 1.265 560 K HN 0.323 nan 8.250 nan 0.000 0.432 561 V N 4.226 124.268 119.914 0.212 0.000 2.353 561 V HA 0.055 4.175 4.120 0.000 0.000 0.264 561 V C 1.084 177.319 176.094 0.236 0.000 1.049 561 V CA -0.273 62.143 62.300 0.194 0.000 0.896 561 V CB 0.787 32.743 31.823 0.221 0.000 1.025 561 V HN 0.648 nan 8.190 nan 0.000 0.475 562 V N 4.419 124.394 119.914 0.102 0.000 2.307 562 V HA -0.051 4.070 4.120 0.000 0.000 0.245 562 V C 0.872 177.075 176.094 0.182 0.000 1.045 562 V CA 1.862 64.186 62.300 0.040 0.000 1.024 562 V CB -0.573 31.074 31.823 -0.294 0.000 0.651 562 V HN 1.024 nan 8.190 nan 0.000 0.449 563 K N -0.198 120.356 120.400 0.256 0.000 2.642 563 K HA 0.423 4.743 4.320 0.000 0.000 0.290 563 K C -1.783 175.113 176.600 0.492 0.000 1.006 563 K CA -0.830 55.646 56.287 0.314 0.000 0.869 563 K CB 1.839 34.440 32.500 0.168 0.000 1.499 563 K HN 0.187 nan 8.250 nan 0.000 0.403 564 Y N -1.954 118.521 120.300 0.292 0.000 2.562 564 Y HA 0.853 5.403 4.550 0.000 0.000 0.345 564 Y C -1.640 174.473 175.900 0.354 0.000 1.045 564 Y CA -1.065 57.092 58.100 0.093 0.000 1.028 564 Y CB 1.542 39.808 38.460 -0.324 0.000 1.297 564 Y HN 0.934 nan 8.280 nan 0.000 0.463 565 W N 0.958 122.263 121.300 0.009 0.000 3.153 565 W HA 0.809 5.470 4.660 0.000 0.000 0.316 565 W C -3.562 172.681 176.519 -0.460 0.000 1.255 565 W CA -2.298 54.953 57.345 -0.156 0.000 1.192 565 W CB 1.128 30.481 29.460 -0.178 0.000 1.400 565 W HN 0.449 nan 8.180 nan 0.000 0.568 566 P HA 0.358 nan 4.420 nan 0.000 0.288 566 P C -1.166 175.919 177.300 -0.357 0.000 1.267 566 P CA 0.015 62.470 63.100 -1.076 0.000 0.815 566 P CB 2.223 33.152 31.700 -1.286 0.000 0.989 567 E N -0.199 119.823 120.200 -0.296 0.000 2.423 567 E HA 0.336 4.687 4.350 0.000 0.000 0.280 567 E C -1.246 175.311 176.600 -0.072 0.000 1.030 567 E CA -1.216 55.141 56.400 -0.071 0.000 0.812 567 E CB 0.855 30.639 29.700 0.141 0.000 1.313 567 E HN -0.110 nan 8.360 nan 0.000 0.456 568 K N 0.773 121.156 120.400 -0.028 0.000 2.453 568 K HA 0.298 4.618 4.320 0.000 0.000 0.280 568 K C 0.160 176.766 176.600 0.009 0.000 1.045 568 K CA 0.746 57.023 56.287 -0.016 0.000 1.059 568 K CB 0.107 32.591 32.500 -0.027 0.000 0.901 568 K HN 0.562 nan 8.250 nan 0.000 0.475 569 G N 2.305 111.122 108.800 0.029 0.000 2.525 569 G HA2 0.173 4.133 3.960 0.000 0.000 0.287 569 G HA3 0.173 4.133 3.960 0.000 0.000 0.287 569 G C 0.663 175.587 174.900 0.040 0.000 1.350 569 G CA -0.446 44.683 45.100 0.048 0.000 1.039 569 G HN 0.732 nan 8.290 nan 0.000 0.513 570 K N -0.596 119.832 120.400 0.047 0.000 2.152 570 K HA -0.133 4.187 4.320 0.000 0.000 0.206 570 K C 2.790 179.408 176.600 0.029 0.000 1.048 570 K CA 1.757 58.064 56.287 0.034 0.000 0.933 570 K CB -0.047 32.474 32.500 0.035 0.000 0.721 570 K HN 0.449 nan 8.250 nan 0.000 0.447 571 S N -1.025 114.713 115.700 0.062 0.000 2.481 571 S HA 0.038 4.508 4.470 0.000 0.000 0.231 571 S C 1.571 176.156 174.600 -0.025 0.000 0.996 571 S CA 0.679 58.932 58.200 0.089 0.000 0.942 571 S CB 0.175 63.516 63.200 0.236 0.000 0.768 571 S HN 0.459 nan 8.310 nan 0.000 0.520 572 G N -0.097 108.659 108.800 -0.074 0.000 2.195 572 G HA2 -0.190 3.770 3.960 0.000 0.000 0.224 572 G HA3 -0.190 3.770 3.960 0.000 0.000 0.224 572 G C -0.120 174.571 174.900 -0.348 0.000 0.990 572 G CA -0.102 44.858 45.100 -0.234 0.000 0.639 572 G HN 0.463 nan 8.290 nan 0.000 0.514 573 F N 0.559 120.509 119.950 0.001 0.000 2.377 573 F HA 0.671 5.198 4.527 0.000 0.000 0.328 573 F C 0.925 176.718 175.800 -0.011 0.000 1.094 573 F CA -0.980 57.021 58.000 0.002 0.000 1.093 573 F CB 1.216 40.225 39.000 0.015 0.000 1.214 573 F HN 0.123 nan 8.300 nan 0.000 0.518 574 L N 4.062 125.390 121.223 0.175 0.000 2.499 574 L HA 0.390 4.730 4.340 0.000 0.000 0.273 574 L C -0.646 176.249 176.870 0.040 0.000 1.195 574 L CA -0.351 54.510 54.840 0.035 0.000 0.882 574 L CB 0.173 42.223 42.059 -0.015 0.000 1.133 574 L HN 0.493 nan 8.230 nan 0.000 0.483 575 V N 1.299 121.180 119.914 -0.055 0.000 2.769 575 V HA 0.496 4.616 4.120 0.000 0.000 0.312 575 V C -0.982 174.974 176.094 -0.230 0.000 1.061 575 V CA -0.971 61.312 62.300 -0.030 0.000 0.931 575 V CB 1.429 33.269 31.823 0.028 0.000 1.010 575 V HN 0.800 nan 8.190 nan 0.000 0.433 576 W N 2.397 123.655 121.300 -0.070 0.000 2.322 576 W HA 0.702 5.363 4.660 0.000 0.000 0.307 576 W C 0.613 176.957 176.519 -0.292 0.000 1.220 576 W CA -0.208 57.019 57.345 -0.195 0.000 1.210 576 W CB 1.103 30.510 29.460 -0.088 0.000 1.223 576 W HN 0.480 nan 8.180 nan 0.000 0.511 577 R N 3.103 123.284 120.500 -0.530 0.000 2.637 577 R HA 0.537 4.877 4.340 0.000 0.000 0.291 577 R C -1.619 174.168 176.300 -0.855 0.000 0.963 577 R CA -1.265 54.420 56.100 -0.691 0.000 0.901 577 R CB 1.949 31.502 30.300 -1.246 0.000 1.160 577 R HN 0.463 nan 8.270 nan 0.000 0.457 578 Y N 1.729 121.882 120.300 -0.246 0.000 2.346 578 Y HA 0.263 4.813 4.550 0.000 0.000 0.332 578 Y C -0.391 175.546 175.900 0.062 0.000 0.985 578 Y CA -1.157 56.949 58.100 0.010 0.000 1.112 578 Y CB 1.774 40.287 38.460 0.088 0.000 1.170 578 Y HN 0.344 nan 8.280 nan 0.000 0.447 579 L N 5.189 126.612 121.223 0.333 0.000 2.315 579 L HA 0.473 4.813 4.340 0.000 0.000 0.283 579 L C -1.417 175.468 176.870 0.026 0.000 1.089 579 L CA -0.130 54.849 54.840 0.233 0.000 0.833 579 L CB -0.014 42.214 42.059 0.282 0.000 1.170 579 L HN 0.541 nan 8.230 nan 0.000 0.442 580 L N 5.831 126.914 121.223 -0.234 0.000 2.334 580 L HA 0.653 4.993 4.340 0.000 0.000 0.276 580 L C -0.106 176.639 176.870 -0.208 0.000 1.014 580 L CA -0.247 54.381 54.840 -0.353 0.000 0.815 580 L CB 1.720 43.299 42.059 -0.799 0.000 1.268 580 L HN 0.620 nan 8.230 nan 0.000 0.428 581 R N 1.535 122.004 120.500 -0.052 0.000 2.686 581 R HA 0.509 4.849 4.340 0.000 0.000 0.283 581 R C -0.750 175.565 176.300 0.026 0.000 0.978 581 R CA -0.908 55.167 56.100 -0.042 0.000 0.897 581 R CB 1.569 31.515 30.300 -0.590 0.000 1.192 581 R HN 0.570 nan 8.270 nan 0.000 0.457 582 R N 1.685 122.092 120.500 -0.154 0.000 2.491 582 R HA 0.016 4.356 4.340 0.000 0.000 0.283 582 R C -0.983 175.269 176.300 -0.079 0.000 1.072 582 R CA 0.399 56.147 56.100 -0.586 0.000 1.048 582 R CB 0.535 30.456 30.300 -0.632 0.000 0.983 582 R HN 0.491 nan 8.270 nan 0.000 0.450 583 D N 2.807 123.163 120.400 -0.072 0.000 2.517 583 D HA 0.173 4.813 4.640 0.000 0.000 0.263 583 D C -1.906 174.390 176.300 -0.007 0.000 1.233 583 D CA -0.338 53.691 54.000 0.050 0.000 0.849 583 D CB 0.412 41.300 40.800 0.146 0.000 1.261 583 D HN 0.424 nan 8.370 nan 0.000 0.516 584 D N 1.641 122.017 120.400 -0.040 0.000 2.966 584 D HA 0.139 4.779 4.640 0.000 0.000 0.222 584 D C 0.391 176.667 176.300 -0.040 0.000 1.292 584 D CA -0.325 53.654 54.000 -0.034 0.000 0.907 584 D CB 1.917 42.681 40.800 -0.060 0.000 1.621 584 D HN -0.021 nan 8.370 nan 0.000 0.557 585 D N 1.659 122.046 120.400 -0.022 0.000 2.149 585 D HA -0.104 4.536 4.640 0.000 0.000 0.198 585 D C -0.019 176.258 176.300 -0.039 0.000 0.990 585 D CA 1.087 55.072 54.000 -0.025 0.000 0.839 585 D CB 0.331 41.124 40.800 -0.011 0.000 0.948 585 D HN 0.532 nan 8.370 nan 0.000 0.460 586 E N 2.140 122.317 120.200 -0.038 0.000 2.366 586 E HA 0.093 4.443 4.350 0.000 0.000 0.266 586 E C -2.156 174.373 176.600 -0.119 0.000 1.015 586 E CA -1.309 55.054 56.400 -0.061 0.000 0.906 586 E CB 0.589 30.265 29.700 -0.040 0.000 0.979 586 E HN 0.169 nan 8.360 nan 0.000 0.443 587 P HA 0.014 nan 4.420 nan 0.000 0.271 587 P C 0.024 177.111 177.300 -0.355 0.000 1.218 587 P CA -0.307 62.664 63.100 -0.214 0.000 0.780 587 P CB 0.643 32.237 31.700 -0.176 0.000 0.901 588 G N 2.780 111.223 108.800 -0.594 0.000 2.432 588 G HA2 0.152 4.112 3.960 0.000 0.000 0.239 588 G HA3 0.152 4.112 3.960 0.000 0.000 0.239 588 G C -1.714 172.586 174.900 -1.000 0.000 1.291 588 G CA -0.902 43.512 45.100 -1.143 0.000 0.863 588 G HN 0.348 nan 8.290 nan 0.000 0.560 589 P HA -0.040 nan 4.420 nan 0.000 0.230 589 P C 0.988 178.246 177.300 -0.070 0.000 1.158 589 P CA 0.805 63.774 63.100 -0.218 0.000 0.769 589 P CB 0.078 31.767 31.700 -0.018 0.000 0.807 590 W N -0.460 120.887 121.300 0.078 0.000 3.197 590 W HA 0.211 4.871 4.660 0.000 0.000 0.274 590 W C 0.305 176.868 176.519 0.073 0.000 1.297 590 W CA 0.077 57.473 57.345 0.085 0.000 1.662 590 W CB -1.664 27.900 29.460 0.172 0.000 1.106 590 W HN -0.213 nan 8.180 nan 0.000 0.663 591 T N -1.888 112.499 114.554 -0.278 0.000 2.847 591 T HA 0.221 4.571 4.350 0.000 0.000 0.279 591 T C 1.149 175.813 174.700 -0.061 0.000 0.984 591 T CA -0.588 61.440 62.100 -0.120 0.000 0.988 591 T CB 2.095 70.828 68.868 -0.225 0.000 1.040 591 T HN 0.063 nan 8.240 nan 0.000 0.528 592 K N 0.352 120.741 120.400 -0.018 0.000 2.032 592 K HA -0.175 4.145 4.320 0.000 0.000 0.209 592 K C 1.961 178.538 176.600 -0.039 0.000 1.048 592 K CA 2.009 58.287 56.287 -0.014 0.000 0.927 592 K CB -0.300 32.201 32.500 0.002 0.000 0.712 592 K HN 0.739 nan 8.250 nan 0.000 0.441 593 E N -0.583 119.583 120.200 -0.056 0.000 2.106 593 E HA -0.094 4.256 4.350 0.000 0.000 0.192 593 E C 1.940 178.489 176.600 -0.085 0.000 0.984 593 E CA 1.147 57.509 56.400 -0.062 0.000 0.806 593 E CB -0.533 29.129 29.700 -0.063 0.000 0.750 593 E HN 0.475 nan 8.360 nan 0.000 0.458 594 G N 1.460 110.181 108.800 -0.132 0.000 2.446 594 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 594 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 594 G C 1.420 176.262 174.900 -0.096 0.000 1.168 594 G CA 0.924 45.929 45.100 -0.158 0.000 0.771 594 G HN 0.181 nan 8.290 nan 0.000 0.551 595 K N 0.153 120.513 120.400 -0.068 0.000 2.097 595 K HA -0.044 4.276 4.320 0.000 0.000 0.205 595 K C 2.136 178.716 176.600 -0.032 0.000 1.050 595 K CA 1.174 57.440 56.287 -0.035 0.000 0.938 595 K CB -0.082 32.410 32.500 -0.012 0.000 0.718 595 K HN 0.138 nan 8.250 nan 0.000 0.442 596 D N 0.576 120.956 120.400 -0.034 0.000 2.097 596 D HA -0.110 4.531 4.640 0.000 0.000 0.195 596 D C 1.942 178.224 176.300 -0.030 0.000 0.989 596 D CA 1.030 55.013 54.000 -0.027 0.000 0.827 596 D CB -0.059 40.726 40.800 -0.025 0.000 0.966 596 D HN 0.088 nan 8.370 nan 0.000 0.456 597 R N 0.116 120.592 120.500 -0.040 0.000 2.094 597 R HA -0.123 4.217 4.340 0.000 0.000 0.239 597 R C 2.561 178.840 176.300 -0.036 0.000 1.137 597 R CA 0.958 57.036 56.100 -0.038 0.000 0.943 597 R CB -0.545 29.727 30.300 -0.048 0.000 0.850 597 R HN 0.238 nan 8.270 nan 0.000 0.433 598 I N 0.880 121.424 120.570 -0.042 0.000 2.163 598 I HA -0.346 3.824 4.170 0.000 0.000 0.243 598 I C 2.717 178.813 176.117 -0.034 0.000 1.085 598 I CA 1.429 62.703 61.300 -0.042 0.000 1.347 598 I CB -0.285 37.688 38.000 -0.045 0.000 1.044 598 I HN 0.190 nan 8.210 nan 0.000 0.408 599 K N 0.812 121.195 120.400 -0.027 0.000 2.026 599 K HA -0.249 4.071 4.320 0.000 0.000 0.208 599 K C 2.498 179.087 176.600 -0.018 0.000 1.048 599 K CA 1.809 58.084 56.287 -0.020 0.000 0.929 599 K CB -0.060 32.430 32.500 -0.016 0.000 0.713 599 K HN 0.029 nan 8.250 nan 0.000 0.439 600 K N 0.884 121.273 120.400 -0.019 0.000 2.097 600 K HA -0.032 4.288 4.320 0.000 0.000 0.206 600 K C 2.059 178.650 176.600 -0.016 0.000 1.049 600 K CA 1.161 57.439 56.287 -0.015 0.000 0.933 600 K CB -0.418 32.073 32.500 -0.015 0.000 0.717 600 K HN 0.345 nan 8.250 nan 0.000 0.442 601 L N -0.441 120.770 121.223 -0.020 0.000 2.478 601 L HA 0.236 4.576 4.340 0.000 0.000 0.223 601 L C 1.552 178.407 176.870 -0.025 0.000 1.140 601 L CA 0.676 55.503 54.840 -0.021 0.000 0.842 601 L CB -0.353 41.691 42.059 -0.025 0.000 0.953 601 L HN 0.623 nan 8.230 nan 0.000 0.452 602 G N 1.225 110.010 108.800 -0.025 0.000 2.273 602 G HA2 -0.285 3.675 3.960 0.000 0.000 0.280 602 G HA3 -0.285 3.675 3.960 0.000 0.000 0.280 602 G C 0.199 175.075 174.900 -0.040 0.000 1.047 602 G CA -0.147 44.938 45.100 -0.025 0.000 0.869 602 G HN 0.248 nan 8.290 nan 0.000 0.502 603 L N 0.114 121.305 121.223 -0.054 0.000 2.455 603 L HA 0.544 4.884 4.340 0.000 0.000 0.272 603 L C 0.857 177.674 176.870 -0.089 0.000 1.174 603 L CA 0.485 55.273 54.840 -0.086 0.000 0.869 603 L CB 1.183 43.180 42.059 -0.102 0.000 1.130 603 L HN 0.284 nan 8.230 nan 0.000 0.474 604 T N 3.237 117.724 114.554 -0.112 0.000 2.900 604 T HA 0.365 4.715 4.350 0.000 0.000 0.303 604 T C -0.426 174.173 174.700 -0.169 0.000 1.142 604 T CA -0.830 61.212 62.100 -0.098 0.000 1.007 604 T CB 1.485 70.330 68.868 -0.039 0.000 1.156 604 T HN 0.461 nan 8.240 nan 0.000 0.490 605 M N 3.948 123.440 119.600 -0.180 0.000 2.286 605 M HA 0.142 4.623 4.480 0.000 0.000 0.365 605 M C -0.167 175.871 176.300 -0.437 0.000 1.443 605 M CA 0.575 55.661 55.300 -0.356 0.000 0.951 605 M CB 0.209 32.562 32.600 -0.410 0.000 1.961 605 M HN 0.410 nan 8.290 nan 0.000 0.468 606 Q N 4.881 124.403 119.800 -0.464 0.000 2.256 606 Q HA 0.305 4.645 4.340 0.000 0.000 0.254 606 Q C -1.537 174.244 176.000 -0.366 0.000 0.916 606 Q CA -0.003 55.631 55.803 -0.282 0.000 0.932 606 Q CB 0.964 29.601 28.738 -0.169 0.000 1.207 606 Q HN 0.693 nan 8.270 nan 0.000 0.426 607 Y N 1.352 121.693 120.300 0.069 0.000 2.468 607 Y HA 0.378 4.928 4.550 0.000 0.000 0.342 607 Y C -1.817 174.168 175.900 0.142 0.000 1.021 607 Y CA -2.488 55.666 58.100 0.090 0.000 1.079 607 Y CB 0.973 39.544 38.460 0.186 0.000 1.226 607 Y HN 0.460 nan 8.280 nan 0.000 0.460 608 P HA -0.035 nan 4.420 nan 0.000 0.267 608 P C -0.513 176.942 177.300 0.258 0.000 1.200 608 P CA -0.257 62.989 63.100 0.244 0.000 0.772 608 P CB 0.516 32.335 31.700 0.199 0.000 0.855 609 E N 1.395 121.700 120.200 0.175 0.000 2.585 609 E HA 0.128 4.478 4.350 0.000 0.000 0.252 609 E C 1.158 177.846 176.600 0.147 0.000 0.981 609 E CA 1.019 57.505 56.400 0.143 0.000 0.943 609 E CB -0.642 29.116 29.700 0.097 0.000 0.923 609 E HN 0.754 nan 8.360 nan 0.000 0.486 610 G N 3.890 112.773 108.800 0.138 0.000 2.241 610 G HA2 -0.407 3.553 3.960 0.000 0.000 0.244 610 G HA3 -0.407 3.553 3.960 0.000 0.000 0.244 610 G C 0.547 175.521 174.900 0.123 0.000 0.998 610 G CA 0.394 45.557 45.100 0.105 0.000 0.621 610 G HN 0.716 nan 8.290 nan 0.000 0.519 611 Y N 1.385 121.731 120.300 0.078 0.000 2.128 611 Y HA 0.019 4.569 4.550 0.000 0.000 0.284 611 Y C 2.686 178.596 175.900 0.017 0.000 1.154 611 Y CA 2.524 60.678 58.100 0.089 0.000 1.149 611 Y CB -0.394 38.196 38.460 0.216 0.000 0.976 611 Y HN 0.325 nan 8.280 nan 0.000 0.505 612 L N -0.018 121.159 121.223 -0.078 0.000 2.056 612 L HA -0.154 4.186 4.340 0.000 0.000 0.207 612 L C 2.892 179.651 176.870 -0.184 0.000 1.078 612 L CA 1.611 56.305 54.840 -0.242 0.000 0.749 612 L CB -1.357 40.596 42.059 -0.178 0.000 0.901 612 L HN 0.407 nan 8.230 nan 0.000 0.433 613 E N 0.628 120.774 120.200 -0.089 0.000 2.118 613 E HA -0.211 4.139 4.350 0.000 0.000 0.195 613 E C 2.252 178.805 176.600 -0.078 0.000 0.992 613 E CA 1.559 57.924 56.400 -0.059 0.000 0.804 613 E CB -0.763 28.926 29.700 -0.018 0.000 0.741 613 E HN 0.596 nan 8.360 nan 0.000 0.458 614 A N 0.218 122.970 122.820 -0.115 0.000 1.930 614 A HA 0.110 4.431 4.320 0.000 0.000 0.217 614 A C 2.448 179.935 177.584 -0.161 0.000 1.175 614 A CA 1.331 53.293 52.037 -0.124 0.000 0.627 614 A CB -0.250 18.678 19.000 -0.119 0.000 0.815 614 A HN 0.466 nan 8.150 nan 0.000 0.443 615 L N -0.738 120.325 121.223 -0.267 0.000 2.275 615 L HA -0.126 4.214 4.340 0.000 0.000 0.215 615 L C 2.700 179.502 176.870 -0.113 0.000 1.119 615 L CA 0.714 55.417 54.840 -0.228 0.000 0.790 615 L CB -0.406 41.446 42.059 -0.344 0.000 0.919 615 L HN 0.447 nan 8.230 nan 0.000 0.443 616 A N -0.283 122.484 122.820 -0.088 0.000 2.248 616 A HA -0.068 4.252 4.320 0.000 0.000 0.210 616 A C 0.705 178.332 177.584 0.072 0.000 1.174 616 A CA 0.593 52.616 52.037 -0.024 0.000 0.750 616 A CB -0.489 18.497 19.000 -0.024 0.000 0.780 616 A HN 0.408 nan 8.150 nan 0.000 0.478 617 N N 0.955 119.695 118.700 0.067 0.000 3.131 617 N HA 0.350 5.090 4.740 0.000 0.000 0.312 617 N C -0.283 175.342 175.510 0.191 0.000 1.433 617 N CA 0.410 53.558 53.050 0.164 0.000 1.141 617 N CB 0.663 39.105 38.487 -0.075 0.000 1.431 617 N HN 0.313 nan 8.380 nan 0.000 0.523 618 A N 0.993 123.928 122.820 0.192 0.000 3.016 618 A HA 0.286 4.606 4.320 0.000 0.000 0.303 618 A C -0.169 177.494 177.584 0.132 0.000 1.507 618 A CA -0.361 51.742 52.037 0.110 0.000 1.196 618 A CB -0.273 18.742 19.000 0.026 0.000 1.169 618 A HN 0.334 nan 8.150 nan 0.000 0.544 619 H N 0.000 119.056 119.070 -0.023 0.000 2.539 619 H HA 0.000 4.556 4.556 0.000 0.000 0.296 619 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 619 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 619 H HN 0.000 nan 8.280 nan 0.000 0.496