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 1u2j_1_G DATA FIRST_RESID 432 DATA SEQUENCE LIWQDPLPQP IYNPTEQDII DLKFAIADSG LSVSELVSVA WASASTFRGG DATA SEQUENCE DKRGGANGAR LALMPQRDWD VNAAAVRALP VLEKIQKESG KASLADIIVL DATA SEQUENCE AGVVGVEKAA SAAGLSIHVP FAPGRVDARQ DQTDIEMFEL LEPIADGFRN DATA SEQUENCE YRARLDVSTT ESLLIDKAQQ LTLTAPEMTA LVGGMRVLGA NFDGSKNGVF DATA SEQUENCE TDRVGVLSND FFVNLLDMRY EWKATDESKE LFEGRDRETG EVKFTASRAD DATA SEQUENCE LVFGSNSVLR AVAEVYASSD AHEKFVKDFV AAWVKVMNLD RFDLL 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 432 L HA 0.000 nan 4.340 nan 0.000 0.249 432 L C 0.000 176.874 176.870 0.007 0.000 1.165 432 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 432 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 433 I N -1.429 119.167 120.570 0.043 0.000 4.530 433 I HA 0.091 4.261 4.170 -0.000 0.000 0.318 433 I C 0.211 176.408 176.117 0.135 0.000 1.257 433 I CA 0.172 61.514 61.300 0.070 0.000 1.301 433 I CB 1.218 39.264 38.000 0.076 0.000 1.297 433 I HN 0.122 nan 8.210 nan 0.000 0.451 434 W N 3.508 124.778 121.300 -0.049 0.000 2.632 434 W HA 0.502 5.162 4.660 0.000 0.000 0.328 434 W C -1.393 175.095 176.519 -0.052 0.000 1.044 434 W CA -0.245 57.070 57.345 -0.051 0.000 1.225 434 W CB 1.824 31.243 29.460 -0.068 0.000 1.396 434 W HN -0.101 nan 8.180 nan 0.000 0.499 435 Q N 3.712 123.007 119.800 -0.842 0.000 2.353 435 Q HA 0.201 4.541 4.340 -0.000 0.000 0.268 435 Q C -1.125 174.411 176.000 -0.772 0.000 1.045 435 Q CA -0.476 54.975 55.803 -0.586 0.000 0.811 435 Q CB 2.534 31.066 28.738 -0.342 0.000 1.305 435 Q HN 0.458 nan 8.270 nan 0.000 0.447 436 D N 4.383 124.593 120.400 -0.316 0.000 2.274 436 D HA 0.318 4.958 4.640 -0.000 0.000 0.239 436 D C -2.087 174.183 176.300 -0.051 0.000 1.104 436 D CA -1.165 52.777 54.000 -0.097 0.000 0.840 436 D CB 1.431 42.327 40.800 0.159 0.000 1.100 436 D HN 0.186 nan 8.370 nan 0.000 0.477 437 P HA 0.276 nan 4.420 nan 0.000 0.284 437 P C -0.809 176.497 177.300 0.011 0.000 1.253 437 P CA -0.637 62.439 63.100 -0.041 0.000 0.800 437 P CB 1.459 33.124 31.700 -0.060 0.000 0.961 438 L N 4.490 125.719 121.223 0.011 0.000 2.346 438 L HA 0.504 4.844 4.340 -0.000 0.000 0.276 438 L C -1.714 175.160 176.870 0.006 0.000 1.006 438 L CA -1.993 52.858 54.840 0.019 0.000 0.817 438 L CB 1.171 43.248 42.059 0.029 0.000 1.272 438 L HN 0.329 nan 8.230 nan 0.000 0.421 439 P HA 0.222 nan 4.420 nan 0.000 0.277 439 P C -0.675 176.624 177.300 -0.000 0.000 1.271 439 P CA -0.650 62.450 63.100 -0.001 0.000 0.795 439 P CB 1.000 32.700 31.700 0.000 0.000 1.101 440 Q N 0.292 120.087 119.800 -0.008 0.000 2.312 440 Q HA 0.285 4.625 4.340 -0.000 0.000 0.236 440 Q C -1.898 174.098 176.000 -0.007 0.000 0.965 440 Q CA -1.605 54.193 55.803 -0.009 0.000 0.894 440 Q CB -0.290 28.438 28.738 -0.016 0.000 1.225 440 Q HN 0.381 nan 8.270 nan 0.000 0.478 441 P HA 0.011 nan 4.420 nan 0.000 0.263 441 P C 0.171 177.457 177.300 -0.025 0.000 1.195 441 P CA 0.559 63.664 63.100 0.009 0.000 0.762 441 P CB 0.093 31.799 31.700 0.012 0.000 0.799 442 I N -0.375 120.161 120.570 -0.058 0.000 4.154 442 I HA 0.309 4.479 4.170 -0.000 0.000 0.334 442 I C -0.359 175.553 176.117 -0.343 0.000 1.371 442 I CA -0.431 60.759 61.300 -0.183 0.000 1.110 442 I CB 0.051 37.903 38.000 -0.247 0.000 1.085 442 I HN -0.007 nan 8.210 nan 0.000 0.398 443 Y N 1.233 121.533 120.300 0.001 0.000 2.457 443 Y HA 0.475 5.025 4.550 -0.000 0.000 0.333 443 Y C 0.044 175.945 175.900 0.003 0.000 1.119 443 Y CA -0.756 57.347 58.100 0.006 0.000 1.143 443 Y CB 1.419 39.887 38.460 0.013 0.000 1.230 443 Y HN 0.017 nan 8.280 nan 0.000 0.469 444 N N 3.076 121.889 118.700 0.188 0.000 2.675 444 N HA 0.246 4.986 4.740 -0.000 0.000 0.254 444 N C -3.035 172.536 175.510 0.103 0.000 1.224 444 N CA -1.537 51.578 53.050 0.108 0.000 0.777 444 N CB 1.024 39.546 38.487 0.057 0.000 1.256 444 N HN 0.335 nan 8.380 nan 0.000 0.531 445 P HA 0.047 nan 4.420 nan 0.000 0.271 445 P C 0.396 177.734 177.300 0.064 0.000 1.226 445 P CA 0.038 63.187 63.100 0.081 0.000 0.765 445 P CB 0.762 32.512 31.700 0.083 0.000 0.835 446 T N -0.336 114.252 114.554 0.058 0.000 2.748 446 T HA 0.033 4.383 4.350 -0.000 0.000 0.304 446 T C 1.278 176.014 174.700 0.060 0.000 1.041 446 T CA -0.109 62.020 62.100 0.048 0.000 1.033 446 T CB 0.651 69.542 68.868 0.038 0.000 0.995 446 T HN 0.356 nan 8.240 nan 0.000 0.536 447 E N -0.017 120.216 120.200 0.054 0.000 2.097 447 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 447 E C 2.248 178.887 176.600 0.065 0.000 1.000 447 E CA 1.665 58.105 56.400 0.067 0.000 0.804 447 E CB -0.135 29.596 29.700 0.052 0.000 0.740 447 E HN 0.737 nan 8.360 nan 0.000 0.454 448 Q N 0.627 120.454 119.800 0.045 0.000 2.079 448 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 448 Q C 1.367 177.390 176.000 0.038 0.000 0.974 448 Q CA 1.653 57.476 55.803 0.034 0.000 0.840 448 Q CB -0.077 28.672 28.738 0.018 0.000 0.898 448 Q HN 0.225 nan 8.270 nan 0.000 0.430 449 D N -0.371 120.055 120.400 0.044 0.000 2.158 449 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 449 D C 1.722 178.053 176.300 0.052 0.000 0.995 449 D CA 1.183 55.209 54.000 0.043 0.000 0.846 449 D CB -0.083 40.745 40.800 0.047 0.000 0.941 449 D HN 0.321 nan 8.370 nan 0.000 0.456 450 I N 0.368 120.985 120.570 0.079 0.000 2.286 450 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 450 I C 2.382 178.534 176.117 0.058 0.000 1.104 450 I CA 0.475 61.832 61.300 0.094 0.000 1.397 450 I CB -0.059 38.056 38.000 0.192 0.000 1.072 450 I HN -0.074 nan 8.210 nan 0.000 0.417 451 I N 0.531 121.141 120.570 0.066 0.000 2.151 451 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 451 I C 2.045 178.205 176.117 0.072 0.000 1.080 451 I CA 1.556 62.893 61.300 0.061 0.000 1.339 451 I CB -0.458 37.572 38.000 0.050 0.000 1.039 451 I HN 0.267 nan 8.210 nan 0.000 0.409 452 D N 0.474 120.907 120.400 0.056 0.000 2.117 452 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 452 D C 2.344 178.721 176.300 0.129 0.000 0.987 452 D CA 1.276 55.322 54.000 0.077 0.000 0.829 452 D CB -0.239 40.582 40.800 0.034 0.000 0.961 452 D HN 0.313 nan 8.370 nan 0.000 0.460 453 L N 0.823 122.083 121.223 0.062 0.000 2.046 453 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 453 L C 2.470 179.347 176.870 0.011 0.000 1.077 453 L CA 1.108 55.961 54.840 0.022 0.000 0.747 453 L CB -0.252 41.790 42.059 -0.028 0.000 0.896 453 L HN -0.065 nan 8.230 nan 0.000 0.432 454 K N -0.519 119.885 120.400 0.007 0.000 2.160 454 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 454 K C 2.058 178.681 176.600 0.038 0.000 1.047 454 K CA 1.905 58.186 56.287 -0.011 0.000 0.930 454 K CB -0.280 32.221 32.500 0.002 0.000 0.720 454 K HN 0.257 nan 8.250 nan 0.000 0.450 455 F N 0.863 120.790 119.950 -0.038 0.000 2.219 455 F HA 0.038 4.565 4.527 0.000 0.000 0.294 455 F C 2.131 177.913 175.800 -0.029 0.000 1.086 455 F CA 0.914 58.897 58.000 -0.028 0.000 1.330 455 F CB -0.168 38.821 39.000 -0.018 0.000 1.047 455 F HN -0.096 nan 8.300 nan 0.000 0.495 456 A N 1.229 124.086 122.820 0.061 0.000 1.972 456 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 456 A C 2.272 179.743 177.584 -0.188 0.000 1.169 456 A CA 1.908 53.890 52.037 -0.092 0.000 0.635 456 A CB -1.120 17.914 19.000 0.057 0.000 0.810 456 A HN 0.555 nan 8.150 nan 0.000 0.446 457 I N -0.665 119.823 120.570 -0.136 0.000 2.277 457 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 457 I C 2.880 178.899 176.117 -0.164 0.000 1.094 457 I CA 0.981 62.204 61.300 -0.128 0.000 1.393 457 I CB -0.549 37.391 38.000 -0.100 0.000 1.078 457 I HN 0.334 nan 8.210 nan 0.000 0.417 458 A N -0.073 122.637 122.820 -0.183 0.000 2.131 458 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 458 A C 1.716 179.146 177.584 -0.257 0.000 1.158 458 A CA 2.174 54.101 52.037 -0.182 0.000 0.665 458 A CB -0.540 18.380 19.000 -0.133 0.000 0.795 458 A HN 0.443 nan 8.150 nan 0.000 0.460 459 D N -1.558 118.606 120.400 -0.394 0.000 2.433 459 D HA 0.045 4.685 4.640 -0.000 0.000 0.211 459 D C 1.801 177.953 176.300 -0.246 0.000 1.114 459 D CA 0.759 54.514 54.000 -0.407 0.000 0.837 459 D CB 0.204 40.538 40.800 -0.776 0.000 0.984 459 D HN 0.395 nan 8.370 nan 0.000 0.505 460 S N -1.340 114.246 115.700 -0.190 0.000 2.515 460 S HA 0.183 4.653 4.470 -0.000 0.000 0.231 460 S C 1.976 176.523 174.600 -0.088 0.000 0.987 460 S CA 0.650 58.776 58.200 -0.123 0.000 0.936 460 S CB 0.071 63.211 63.200 -0.100 0.000 0.766 460 S HN 0.325 nan 8.310 nan 0.000 0.528 461 G N 0.942 109.689 108.800 -0.088 0.000 2.241 461 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 461 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 461 G C 0.027 174.896 174.900 -0.052 0.000 0.998 461 G CA 0.007 45.069 45.100 -0.063 0.000 0.621 461 G HN 0.517 nan 8.290 nan 0.000 0.519 462 L N 2.627 123.818 121.223 -0.054 0.000 2.540 462 L HA 0.367 4.707 4.340 -0.000 0.000 0.276 462 L C 1.526 178.370 176.870 -0.043 0.000 1.212 462 L CA 0.407 55.222 54.840 -0.042 0.000 0.893 462 L CB 0.692 42.727 42.059 -0.040 0.000 1.138 462 L HN 0.528 nan 8.230 nan 0.000 0.491 463 S N 2.027 117.707 115.700 -0.034 0.000 2.585 463 S HA 0.153 4.623 4.470 -0.000 0.000 0.273 463 S C 1.296 175.875 174.600 -0.036 0.000 1.339 463 S CA -0.999 57.180 58.200 -0.034 0.000 1.028 463 S CB 1.621 64.804 63.200 -0.029 0.000 0.906 463 S HN 0.355 nan 8.310 nan 0.000 0.528 464 V N 2.726 122.613 119.914 -0.045 0.000 2.250 464 V HA -0.249 3.871 4.120 -0.000 0.000 0.253 464 V C 2.877 178.945 176.094 -0.044 0.000 1.065 464 V CA 2.649 64.916 62.300 -0.055 0.000 1.039 464 V CB -1.490 30.290 31.823 -0.071 0.000 0.647 464 V HN 1.020 nan 8.190 nan 0.000 0.446 465 S N -1.190 114.486 115.700 -0.040 0.000 2.372 465 S HA -0.296 4.174 4.470 -0.000 0.000 0.227 465 S C 1.973 176.576 174.600 0.004 0.000 1.044 465 S CA 2.147 60.330 58.200 -0.027 0.000 1.050 465 S CB -0.305 62.879 63.200 -0.027 0.000 0.901 465 S HN 0.725 nan 8.310 nan 0.000 0.447 466 E N 0.247 120.449 120.200 0.003 0.000 2.107 466 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 466 E C 2.121 178.744 176.600 0.038 0.000 0.982 466 E CA 0.610 57.022 56.400 0.020 0.000 0.809 466 E CB -0.148 29.553 29.700 0.003 0.000 0.756 466 E HN 0.410 nan 8.360 nan 0.000 0.459 467 L N 0.440 121.676 121.223 0.022 0.000 2.042 467 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 467 L C 2.381 179.316 176.870 0.109 0.000 1.076 467 L CA 0.889 55.752 54.840 0.037 0.000 0.749 467 L CB -0.310 41.748 42.059 -0.002 0.000 0.893 467 L HN 0.078 nan 8.230 nan 0.000 0.432 468 V N -1.602 118.375 119.914 0.106 0.000 2.535 468 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 468 V C 2.489 178.789 176.094 0.343 0.000 1.045 468 V CA 1.438 63.865 62.300 0.212 0.000 1.058 468 V CB 0.373 32.209 31.823 0.022 0.000 0.689 468 V HN 0.330 nan 8.190 nan 0.000 0.461 469 S N -0.181 115.645 115.700 0.211 0.000 2.359 469 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 469 S C 1.994 176.741 174.600 0.246 0.000 1.035 469 S CA 1.750 60.087 58.200 0.228 0.000 1.018 469 S CB -0.318 62.964 63.200 0.137 0.000 0.876 469 S HN 0.373 nan 8.310 nan 0.000 0.448 470 V N 1.383 121.400 119.914 0.171 0.000 2.515 470 V HA -0.087 4.033 4.120 -0.000 0.000 0.250 470 V C 2.273 178.441 176.094 0.124 0.000 1.058 470 V CA 1.674 64.046 62.300 0.119 0.000 1.064 470 V CB -0.713 31.149 31.823 0.065 0.000 0.675 470 V HN 0.488 nan 8.190 nan 0.000 0.461 471 A N -0.529 122.407 122.820 0.194 0.000 1.897 471 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 471 A C 2.191 179.816 177.584 0.068 0.000 1.181 471 A CA 1.491 53.615 52.037 0.145 0.000 0.620 471 A CB -0.905 18.268 19.000 0.288 0.000 0.821 471 A HN 0.807 nan 8.150 nan 0.000 0.443 472 W N 0.995 122.326 121.300 0.052 0.000 2.358 472 W HA -0.155 4.505 4.660 -0.000 0.000 0.303 472 W C 2.176 178.688 176.519 -0.011 0.000 1.208 472 W CA 1.903 59.225 57.345 -0.038 0.000 1.274 472 W CB -0.290 29.262 29.460 0.154 0.000 1.138 472 W HN 0.411 nan 8.180 nan 0.000 0.515 473 A N 0.216 123.132 122.820 0.160 0.000 1.933 473 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 473 A C 2.137 179.680 177.584 -0.069 0.000 1.175 473 A CA 2.412 54.498 52.037 0.081 0.000 0.628 473 A CB -1.244 17.837 19.000 0.135 0.000 0.814 473 A HN 0.346 nan 8.150 nan 0.000 0.444 474 S N -0.766 114.878 115.700 -0.093 0.000 2.395 474 S HA 0.129 4.599 4.470 -0.000 0.000 0.225 474 S C 2.049 176.536 174.600 -0.190 0.000 1.027 474 S CA 1.337 59.464 58.200 -0.122 0.000 0.965 474 S CB -0.341 62.803 63.200 -0.094 0.000 0.812 474 S HN 0.770 nan 8.310 nan 0.000 0.482 475 A N 1.030 123.660 122.820 -0.315 0.000 1.975 475 A HA 0.141 4.461 4.320 -0.000 0.000 0.215 475 A C 2.257 179.553 177.584 -0.480 0.000 1.170 475 A CA 1.346 53.142 52.037 -0.402 0.000 0.656 475 A CB -0.845 17.838 19.000 -0.528 0.000 0.821 475 A HN 0.756 nan 8.150 nan 0.000 0.449 476 S N 0.329 115.603 115.700 -0.711 0.000 2.555 476 S HA -0.105 4.365 4.470 -0.000 0.000 0.230 476 S C 1.628 176.084 174.600 -0.241 0.000 0.978 476 S CA 1.516 59.240 58.200 -0.794 0.000 0.934 476 S CB -1.175 61.272 63.200 -1.255 0.000 0.766 476 S HN 0.688 nan 8.310 nan 0.000 0.533 477 T N -1.219 113.287 114.554 -0.079 0.000 3.113 477 T HA 0.136 4.486 4.350 -0.000 0.000 0.263 477 T C 0.332 175.111 174.700 0.131 0.000 1.143 477 T CA -0.276 61.887 62.100 0.105 0.000 1.090 477 T CB -0.882 68.106 68.868 0.201 0.000 0.922 477 T HN 0.453 nan 8.240 nan 0.000 0.521 478 F N 2.914 122.827 119.950 -0.062 0.000 2.450 478 F HA 0.455 4.982 4.527 0.000 0.000 0.339 478 F C 0.375 176.177 175.800 0.004 0.000 1.146 478 F CA -0.872 57.113 58.000 -0.024 0.000 1.267 478 F CB 0.616 39.563 39.000 -0.088 0.000 1.178 478 F HN -0.105 nan 8.300 nan 0.000 0.585 479 R N 3.964 123.973 120.500 -0.818 0.000 2.514 479 R HA 0.344 4.684 4.340 -0.000 0.000 0.296 479 R C -0.316 175.421 176.300 -0.939 0.000 1.012 479 R CA -0.814 54.945 56.100 -0.569 0.000 0.897 479 R CB 1.446 31.582 30.300 -0.272 0.000 1.184 479 R HN 0.913 nan 8.270 nan 0.000 0.440 480 G N 0.012 108.556 108.800 -0.426 0.000 2.569 480 G HA2 0.389 4.349 3.960 -0.000 0.000 0.249 480 G HA3 0.389 4.349 3.960 -0.000 0.000 0.249 480 G C 0.988 175.822 174.900 -0.109 0.000 1.216 480 G CA 0.581 45.596 45.100 -0.141 0.000 0.845 480 G HN 0.722 nan 8.290 nan 0.000 0.568 481 G N 1.409 110.182 108.800 -0.045 0.000 3.548 481 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.224 481 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.224 481 G C 1.269 176.121 174.900 -0.080 0.000 1.351 481 G CA 1.289 46.359 45.100 -0.049 0.000 0.905 481 G HN 0.850 nan 8.290 nan 0.000 0.561 482 D N 0.380 120.710 120.400 -0.116 0.000 2.087 482 D HA -0.005 4.635 4.640 -0.000 0.000 0.192 482 D C 1.729 177.952 176.300 -0.128 0.000 0.993 482 D CA 2.114 56.042 54.000 -0.121 0.000 0.828 482 D CB -0.145 40.564 40.800 -0.152 0.000 0.968 482 D HN 0.503 nan 8.370 nan 0.000 0.448 483 K N -1.442 118.815 120.400 -0.238 0.000 3.500 483 K HA -0.173 4.147 4.320 -0.000 0.000 0.313 483 K C -0.359 176.238 176.600 -0.006 0.000 1.338 483 K CA 0.623 56.845 56.287 -0.107 0.000 0.963 483 K CB -1.262 31.261 32.500 0.037 0.000 1.267 483 K HN 0.291 nan 8.250 nan 0.000 0.448 484 R N 0.169 120.601 120.500 -0.114 0.000 2.637 484 R HA 0.533 4.873 4.340 -0.000 0.000 0.269 484 R C 1.020 177.334 176.300 0.024 0.000 1.089 484 R CA 0.243 56.341 56.100 -0.003 0.000 1.177 484 R CB 0.561 30.826 30.300 -0.059 0.000 1.091 484 R HN 0.336 nan 8.270 nan 0.000 0.540 485 G N -0.667 108.256 108.800 0.206 0.000 2.760 485 G HA2 0.216 4.176 3.960 -0.000 0.000 0.246 485 G HA3 0.216 4.176 3.960 -0.000 0.000 0.246 485 G C -0.045 175.031 174.900 0.294 0.000 1.359 485 G CA -0.440 44.824 45.100 0.274 0.000 0.861 485 G HN 1.138 nan 8.290 nan 0.000 0.541 486 G N -2.655 106.260 108.800 0.192 0.000 2.479 486 G HA2 0.512 4.472 3.960 -0.000 0.000 0.686 486 G HA3 0.512 4.472 3.960 -0.000 0.000 0.686 486 G C 0.767 175.648 174.900 -0.031 0.000 1.295 486 G CA 0.889 46.022 45.100 0.056 0.000 0.922 486 G HN 2.441 nan 8.290 nan 0.000 0.582 487 A N -0.300 122.450 122.820 -0.116 0.000 2.178 487 A HA 0.355 4.675 4.320 -0.000 0.000 0.211 487 A C 1.172 178.709 177.584 -0.078 0.000 1.157 487 A CA 1.186 53.156 52.037 -0.113 0.000 0.780 487 A CB -0.217 18.695 19.000 -0.147 0.000 0.828 487 A HN 0.944 nan 8.150 nan 0.000 0.476 488 N N 0.350 119.007 118.700 -0.072 0.000 2.454 488 N HA 0.307 5.047 4.740 -0.000 0.000 0.260 488 N C 1.100 176.600 175.510 -0.016 0.000 1.218 488 N CA 1.600 54.624 53.050 -0.043 0.000 0.904 488 N CB 0.600 39.060 38.487 -0.045 0.000 1.065 488 N HN 0.567 nan 8.380 nan 0.000 0.462 489 G N 2.229 111.018 108.800 -0.019 0.000 2.218 489 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 489 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 489 G C 0.440 175.307 174.900 -0.054 0.000 0.994 489 G CA 0.249 45.334 45.100 -0.024 0.000 0.637 489 G HN 1.474 nan 8.290 nan 0.000 0.505 490 A N -0.367 122.416 122.820 -0.060 0.000 2.681 490 A HA -0.297 4.023 4.320 -0.000 0.000 0.304 490 A C 1.663 179.172 177.584 -0.125 0.000 1.516 490 A CA 2.335 54.325 52.037 -0.079 0.000 0.837 490 A CB -1.534 17.433 19.000 -0.054 0.000 0.998 490 A HN 0.967 nan 8.150 nan 0.000 0.466 491 R N -1.329 119.071 120.500 -0.167 0.000 2.241 491 R HA -0.081 4.259 4.340 -0.000 0.000 0.224 491 R C 1.995 178.096 176.300 -0.332 0.000 1.101 491 R CA 1.284 57.213 56.100 -0.286 0.000 0.995 491 R CB -0.315 29.726 30.300 -0.432 0.000 0.870 491 R HN 0.754 nan 8.270 nan 0.000 0.463 492 L N 0.407 121.479 121.223 -0.252 0.000 2.349 492 L HA -0.105 4.235 4.340 -0.000 0.000 0.220 492 L C 1.948 178.695 176.870 -0.205 0.000 1.130 492 L CA 1.619 56.314 54.840 -0.241 0.000 0.791 492 L CB -0.179 41.790 42.059 -0.150 0.000 0.918 492 L HN 0.058 nan 8.230 nan 0.000 0.444 493 A N -1.059 121.659 122.820 -0.171 0.000 2.081 493 A HA 0.251 4.571 4.320 -0.000 0.000 0.214 493 A C 1.095 178.591 177.584 -0.146 0.000 1.158 493 A CA 0.194 52.154 52.037 -0.129 0.000 0.724 493 A CB -0.318 18.627 19.000 -0.091 0.000 0.826 493 A HN 0.385 nan 8.150 nan 0.000 0.463 494 L N -0.548 120.557 121.223 -0.197 0.000 2.416 494 L HA 0.453 4.793 4.340 -0.000 0.000 0.263 494 L C -0.182 176.539 176.870 -0.247 0.000 1.065 494 L CA -1.119 53.604 54.840 -0.195 0.000 0.798 494 L CB 0.414 42.350 42.059 -0.204 0.000 1.267 494 L HN 0.116 nan 8.230 nan 0.000 0.467 495 M N 1.698 121.184 119.600 -0.190 0.000 2.250 495 M HA 0.237 4.717 4.480 -0.000 0.000 0.344 495 M C -1.687 174.479 176.300 -0.223 0.000 1.150 495 M CA -2.618 52.568 55.300 -0.191 0.000 1.147 495 M CB -0.016 32.532 32.600 -0.087 0.000 1.498 495 M HN 0.229 nan 8.290 nan 0.000 0.461 496 P HA 0.018 nan 4.420 nan 0.000 0.245 496 P C 0.646 177.468 177.300 -0.797 0.000 1.203 496 P CA 0.777 63.716 63.100 -0.269 0.000 0.792 496 P CB 0.288 32.029 31.700 0.068 0.000 0.997 497 Q N 0.325 119.452 119.800 -1.121 0.000 2.077 497 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 497 Q C 2.442 177.985 176.000 -0.762 0.000 0.989 497 Q CA 1.410 56.275 55.803 -1.563 0.000 0.853 497 Q CB -0.462 27.601 28.738 -1.126 0.000 0.907 497 Q HN 0.193 nan 8.270 nan 0.000 0.418 498 R N 0.501 120.732 120.500 -0.449 0.000 2.170 498 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 498 R C 0.587 176.813 176.300 -0.123 0.000 1.145 498 R CA 1.357 57.322 56.100 -0.225 0.000 0.984 498 R CB 0.156 30.356 30.300 -0.166 0.000 0.869 498 R HN 0.261 nan 8.270 nan 0.000 0.455 499 D N -1.403 118.923 120.400 -0.122 0.000 2.369 499 D HA -0.023 4.617 4.640 -0.000 0.000 0.211 499 D C -0.357 176.046 176.300 0.172 0.000 1.077 499 D CA 0.050 54.064 54.000 0.023 0.000 0.842 499 D CB 0.057 40.879 40.800 0.036 0.000 0.947 499 D HN 0.074 nan 8.370 nan 0.000 0.509 500 W N 2.467 123.767 121.300 0.000 0.000 2.223 500 W HA 0.027 4.687 4.660 0.000 0.000 0.334 500 W C 1.500 178.010 176.519 -0.015 0.000 1.334 500 W CA -0.926 56.415 57.345 -0.005 0.000 1.246 500 W CB 0.299 29.747 29.460 -0.021 0.000 1.184 500 W HN -0.069 nan 8.180 nan 0.000 0.563 501 D N 1.610 122.128 120.400 0.196 0.000 2.191 501 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 501 D C 1.912 178.225 176.300 0.021 0.000 1.007 501 D CA 2.344 56.413 54.000 0.114 0.000 0.865 501 D CB -0.397 40.474 40.800 0.117 0.000 0.929 501 D HN 0.254 nan 8.370 nan 0.000 0.447 502 V N -1.114 118.628 119.914 -0.287 0.000 3.444 502 V HA 0.019 4.139 4.120 -0.000 0.000 0.271 502 V C 1.106 177.224 176.094 0.039 0.000 1.188 502 V CA 0.974 63.018 62.300 -0.426 0.000 1.168 502 V CB -0.354 30.972 31.823 -0.828 0.000 0.810 502 V HN 0.029 nan 8.190 nan 0.000 0.500 503 N N 0.555 119.330 118.700 0.125 0.000 2.184 503 N HA 0.359 5.099 4.740 -0.000 0.000 0.206 503 N C 1.628 177.202 175.510 0.107 0.000 1.151 503 N CA 0.839 53.969 53.050 0.132 0.000 0.878 503 N CB 0.973 39.527 38.487 0.111 0.000 1.014 503 N HN 0.530 nan 8.380 nan 0.000 0.512 504 A N 0.415 123.307 122.820 0.120 0.000 2.119 504 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 504 A C 1.557 179.177 177.584 0.060 0.000 1.153 504 A CA 1.212 53.301 52.037 0.086 0.000 0.692 504 A CB -0.048 19.009 19.000 0.096 0.000 0.799 504 A HN 0.187 nan 8.150 nan 0.000 0.458 505 A N -1.515 121.345 122.820 0.067 0.000 2.842 505 A HA 0.693 5.013 4.320 -0.000 0.000 0.298 505 A C 1.009 178.626 177.584 0.055 0.000 1.293 505 A CA 0.658 52.717 52.037 0.037 0.000 0.959 505 A CB -0.429 18.570 19.000 -0.002 0.000 1.119 505 A HN 0.965 nan 8.150 nan 0.000 0.564 506 A N -1.697 121.160 122.820 0.062 0.000 2.167 506 A HA 0.290 4.610 4.320 -0.000 0.000 0.184 506 A C 1.386 178.993 177.584 0.038 0.000 1.675 506 A CA 0.982 53.058 52.037 0.066 0.000 1.215 506 A CB -0.238 18.822 19.000 0.100 0.000 1.427 506 A HN 0.886 nan 8.150 nan 0.000 0.457 507 V N 0.986 120.917 119.914 0.029 0.000 3.217 507 V HA -0.013 4.107 4.120 -0.000 0.000 0.264 507 V C 1.819 177.915 176.094 0.004 0.000 1.135 507 V CA 1.566 63.871 62.300 0.007 0.000 1.142 507 V CB -0.844 30.980 31.823 0.002 0.000 0.754 507 V HN 0.535 nan 8.190 nan 0.000 0.484 508 R N 0.044 120.549 120.500 0.009 0.000 2.307 508 R HA 0.200 4.540 4.340 -0.000 0.000 0.199 508 R C 1.898 178.197 176.300 -0.001 0.000 1.000 508 R CA 0.873 56.974 56.100 0.003 0.000 1.023 508 R CB -0.127 30.175 30.300 0.004 0.000 0.908 508 R HN 0.574 nan 8.270 nan 0.000 0.473 509 A N 0.529 123.349 122.820 0.001 0.000 2.140 509 A HA 0.129 4.449 4.320 -0.000 0.000 0.209 509 A C 1.945 179.523 177.584 -0.010 0.000 1.181 509 A CA -0.115 51.919 52.037 -0.004 0.000 0.824 509 A CB 0.059 19.063 19.000 0.005 0.000 0.879 509 A HN 0.106 nan 8.150 nan 0.000 0.480 510 L N 0.088 121.305 121.223 -0.011 0.000 2.013 510 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 510 L C -0.486 176.371 176.870 -0.021 0.000 1.073 510 L CA 2.266 57.094 54.840 -0.019 0.000 0.753 510 L CB -1.613 40.431 42.059 -0.025 0.000 0.890 510 L HN 0.225 nan 8.230 nan 0.000 0.432 511 P HA -0.146 nan 4.420 nan 0.000 0.215 511 P C 2.026 179.314 177.300 -0.019 0.000 1.157 511 P CA 1.205 64.294 63.100 -0.017 0.000 0.874 511 P CB 0.029 31.720 31.700 -0.014 0.000 0.790 512 V N -0.392 119.509 119.914 -0.021 0.000 2.252 512 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 512 V C 2.470 178.546 176.094 -0.031 0.000 1.056 512 V CA 1.896 64.180 62.300 -0.026 0.000 1.022 512 V CB -1.408 30.397 31.823 -0.030 0.000 0.641 512 V HN 0.060 nan 8.190 nan 0.000 0.445 513 L N -0.610 120.595 121.223 -0.031 0.000 2.131 513 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 513 L C 2.481 179.329 176.870 -0.035 0.000 1.092 513 L CA 1.474 56.292 54.840 -0.037 0.000 0.759 513 L CB -0.646 41.392 42.059 -0.035 0.000 0.903 513 L HN 0.395 nan 8.230 nan 0.000 0.435 514 E N 0.010 120.193 120.200 -0.029 0.000 2.072 514 E HA -0.198 4.152 4.350 -0.000 0.000 0.190 514 E C 2.190 178.778 176.600 -0.020 0.000 0.982 514 E CA 0.693 57.078 56.400 -0.024 0.000 0.803 514 E CB 0.065 29.753 29.700 -0.021 0.000 0.755 514 E HN 0.269 nan 8.360 nan 0.000 0.453 515 K N 0.986 121.375 120.400 -0.018 0.000 2.002 515 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 515 K C 2.144 178.736 176.600 -0.014 0.000 1.048 515 K CA 1.070 57.349 56.287 -0.013 0.000 0.930 515 K CB -0.198 32.294 32.500 -0.013 0.000 0.714 515 K HN 0.118 nan 8.250 nan 0.000 0.438 516 I N 1.191 121.748 120.570 -0.022 0.000 2.118 516 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 516 I C 2.847 178.944 176.117 -0.033 0.000 1.070 516 I CA 1.323 62.608 61.300 -0.024 0.000 1.327 516 I CB -0.447 37.532 38.000 -0.035 0.000 1.034 516 I HN 0.374 nan 8.210 nan 0.000 0.405 517 Q N 1.329 121.100 119.800 -0.048 0.000 2.135 517 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 517 Q C 2.117 178.088 176.000 -0.048 0.000 0.981 517 Q CA 1.679 57.437 55.803 -0.075 0.000 0.856 517 Q CB -0.140 28.553 28.738 -0.075 0.000 0.902 517 Q HN 0.383 nan 8.270 nan 0.000 0.425 518 K N 0.369 120.761 120.400 -0.013 0.000 2.155 518 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 518 K C 1.701 178.314 176.600 0.021 0.000 1.052 518 K CA 0.866 57.162 56.287 0.015 0.000 0.948 518 K CB 0.175 32.683 32.500 0.015 0.000 0.728 518 K HN 0.318 nan 8.250 nan 0.000 0.448 519 E N -0.361 119.844 120.200 0.009 0.000 2.318 519 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 519 E C 1.746 178.358 176.600 0.020 0.000 0.998 519 E CA 0.384 56.794 56.400 0.017 0.000 0.859 519 E CB 0.325 30.034 29.700 0.015 0.000 0.812 519 E HN 0.129 nan 8.360 nan 0.000 0.492 520 S N -0.460 115.243 115.700 0.005 0.000 2.398 520 S HA 0.048 4.518 4.470 -0.000 0.000 0.220 520 S C 1.694 176.305 174.600 0.018 0.000 1.046 520 S CA 1.073 59.273 58.200 0.000 0.000 0.953 520 S CB -0.059 63.120 63.200 -0.034 0.000 0.856 520 S HN 0.316 nan 8.310 nan 0.000 0.506 521 G N 1.563 110.368 108.800 0.009 0.000 2.296 521 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.282 521 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.282 521 G C 0.657 175.701 174.900 0.240 0.000 1.014 521 G CA 1.055 46.248 45.100 0.154 0.000 0.812 521 G HN 0.598 nan 8.290 nan 0.000 0.508 522 K N -0.815 119.551 120.400 -0.057 0.000 2.370 522 K HA 0.548 4.868 4.320 -0.000 0.000 0.194 522 K C 1.145 177.591 176.600 -0.257 0.000 1.070 522 K CA 0.860 57.150 56.287 0.005 0.000 0.998 522 K CB 0.707 33.218 32.500 0.018 0.000 0.911 522 K HN 0.601 nan 8.250 nan 0.000 0.533 523 A N 0.962 123.365 122.820 -0.695 0.000 2.532 523 A HA 0.528 4.848 4.320 -0.000 0.000 0.290 523 A C -0.536 176.523 177.584 -0.875 0.000 1.143 523 A CA -0.727 50.938 52.037 -0.620 0.000 0.728 523 A CB 1.286 20.174 19.000 -0.186 0.000 1.317 523 A HN 0.097 nan 8.150 nan 0.000 0.414 524 S N -0.169 115.315 115.700 -0.361 0.000 2.632 524 S HA 0.367 4.837 4.470 -0.000 0.000 0.267 524 S C 0.967 175.508 174.600 -0.099 0.000 1.276 524 S CA -0.173 57.942 58.200 -0.143 0.000 0.998 524 S CB 0.749 63.997 63.200 0.080 0.000 0.953 524 S HN 1.352 nan 8.310 nan 0.000 0.547 525 L N 1.837 123.030 121.223 -0.050 0.000 2.079 525 L HA 0.016 4.356 4.340 -0.000 0.000 0.210 525 L C 2.572 179.425 176.870 -0.029 0.000 1.081 525 L CA 2.380 57.194 54.840 -0.042 0.000 0.752 525 L CB -1.676 40.366 42.059 -0.029 0.000 0.896 525 L HN 0.961 nan 8.230 nan 0.000 0.433 526 A N -0.888 121.924 122.820 -0.014 0.000 1.858 526 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 526 A C 2.045 179.640 177.584 0.019 0.000 1.190 526 A CA 1.870 53.901 52.037 -0.010 0.000 0.617 526 A CB -0.883 18.112 19.000 -0.008 0.000 0.827 526 A HN 0.487 nan 8.150 nan 0.000 0.443 527 D N -0.093 120.339 120.400 0.053 0.000 2.104 527 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 527 D C 1.767 178.124 176.300 0.095 0.000 0.994 527 D CA 1.177 55.275 54.000 0.163 0.000 0.830 527 D CB -0.373 40.548 40.800 0.201 0.000 0.959 527 D HN 0.484 nan 8.370 nan 0.000 0.452 528 I N 0.550 121.121 120.570 0.001 0.000 2.454 528 I HA -0.208 3.962 4.170 -0.000 0.000 0.254 528 I C 2.230 178.310 176.117 -0.061 0.000 1.156 528 I CA 0.555 61.819 61.300 -0.060 0.000 1.433 528 I CB 0.030 37.986 38.000 -0.074 0.000 1.082 528 I HN 0.012 nan 8.210 nan 0.000 0.432 529 I N -0.600 119.952 120.570 -0.030 0.000 2.353 529 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 529 I C 2.317 178.429 176.117 -0.009 0.000 1.119 529 I CA 0.914 62.201 61.300 -0.022 0.000 1.417 529 I CB -0.068 37.918 38.000 -0.023 0.000 1.078 529 I HN 0.009 nan 8.210 nan 0.000 0.421 530 V N 0.442 120.356 119.914 0.000 0.000 2.488 530 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 530 V C 2.289 178.350 176.094 -0.056 0.000 1.046 530 V CA 1.017 63.332 62.300 0.026 0.000 1.053 530 V CB -0.271 31.616 31.823 0.108 0.000 0.679 530 V HN 0.315 nan 8.190 nan 0.000 0.458 531 L N 1.016 122.078 121.223 -0.267 0.000 2.127 531 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 531 L C 2.404 179.129 176.870 -0.241 0.000 1.089 531 L CA 2.268 56.782 54.840 -0.544 0.000 0.757 531 L CB -0.826 40.852 42.059 -0.636 0.000 0.899 531 L HN 0.252 nan 8.230 nan 0.000 0.434 532 A N -0.938 121.812 122.820 -0.117 0.000 1.930 532 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 532 A C 2.337 179.928 177.584 0.013 0.000 1.175 532 A CA 1.298 53.302 52.037 -0.054 0.000 0.627 532 A CB -1.352 17.633 19.000 -0.026 0.000 0.815 532 A HN 0.490 nan 8.150 nan 0.000 0.443 533 G N -0.496 108.368 108.800 0.106 0.000 2.402 533 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 533 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 533 G C 1.498 176.521 174.900 0.205 0.000 1.162 533 G CA 1.193 46.473 45.100 0.301 0.000 0.777 533 G HN 0.293 nan 8.290 nan 0.000 0.539 534 V N 0.579 120.562 119.914 0.115 0.000 2.343 534 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 534 V C 3.041 179.096 176.094 -0.065 0.000 1.051 534 V CA 1.523 63.838 62.300 0.025 0.000 1.036 534 V CB -0.402 31.360 31.823 -0.102 0.000 0.654 534 V HN 0.247 nan 8.190 nan 0.000 0.451 535 V N 0.887 120.749 119.914 -0.087 0.000 2.295 535 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 535 V C 2.654 178.702 176.094 -0.078 0.000 1.049 535 V CA 2.198 64.447 62.300 -0.084 0.000 1.024 535 V CB -1.521 30.250 31.823 -0.088 0.000 0.648 535 V HN 0.609 nan 8.190 nan 0.000 0.447 536 G N -0.025 108.734 108.800 -0.070 0.000 2.491 536 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 536 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 536 G C 1.667 176.482 174.900 -0.142 0.000 1.180 536 G CA 1.414 46.461 45.100 -0.090 0.000 0.774 536 G HN 0.391 nan 8.290 nan 0.000 0.562 537 V N 0.793 120.585 119.914 -0.204 0.000 2.515 537 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 537 V C 2.660 178.672 176.094 -0.136 0.000 1.058 537 V CA 2.155 64.312 62.300 -0.238 0.000 1.064 537 V CB -0.443 31.143 31.823 -0.394 0.000 0.675 537 V HN 0.500 nan 8.190 nan 0.000 0.461 538 E N -0.038 120.100 120.200 -0.103 0.000 2.106 538 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 538 E C 2.263 178.829 176.600 -0.056 0.000 0.984 538 E CA 1.013 57.373 56.400 -0.066 0.000 0.806 538 E CB -0.122 29.546 29.700 -0.055 0.000 0.750 538 E HN 0.559 nan 8.360 nan 0.000 0.458 539 K N 0.601 120.962 120.400 -0.065 0.000 2.057 539 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 539 K C 2.168 178.735 176.600 -0.056 0.000 1.050 539 K CA 1.017 57.272 56.287 -0.054 0.000 0.935 539 K CB -0.073 32.392 32.500 -0.058 0.000 0.715 539 K HN 0.037 nan 8.250 nan 0.000 0.439 540 A N 1.446 124.217 122.820 -0.082 0.000 1.902 540 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 540 A C 2.355 179.904 177.584 -0.057 0.000 1.181 540 A CA 1.822 53.807 52.037 -0.086 0.000 0.623 540 A CB -0.726 18.185 19.000 -0.148 0.000 0.818 540 A HN 0.327 nan 8.150 nan 0.000 0.443 541 A N -0.416 122.370 122.820 -0.057 0.000 1.865 541 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 541 A C 2.520 180.104 177.584 -0.001 0.000 1.191 541 A CA 2.411 54.440 52.037 -0.013 0.000 0.623 541 A CB -1.192 17.801 19.000 -0.012 0.000 0.826 541 A HN 0.763 nan 8.150 nan 0.000 0.444 542 S N -0.028 115.665 115.700 -0.012 0.000 2.387 542 S HA -0.136 4.334 4.470 -0.000 0.000 0.230 542 S C 2.082 176.677 174.600 -0.009 0.000 1.035 542 S CA 1.819 60.014 58.200 -0.008 0.000 1.014 542 S CB -0.546 62.648 63.200 -0.010 0.000 0.836 542 S HN 0.974 nan 8.310 nan 0.000 0.466 543 A N 0.727 123.539 122.820 -0.013 0.000 2.070 543 A HA 0.343 4.663 4.320 -0.000 0.000 0.220 543 A C 2.152 179.734 177.584 -0.003 0.000 1.159 543 A CA 1.482 53.513 52.037 -0.009 0.000 0.656 543 A CB -0.957 18.035 19.000 -0.013 0.000 0.800 543 A HN 0.891 nan 8.150 nan 0.000 0.453 544 A N -1.300 121.523 122.820 0.005 0.000 2.302 544 A HA 0.439 4.759 4.320 -0.000 0.000 0.219 544 A C 1.542 179.089 177.584 -0.062 0.000 1.243 544 A CA 0.881 52.913 52.037 -0.008 0.000 0.856 544 A CB -1.167 17.881 19.000 0.080 0.000 0.893 544 A HN 1.827 nan 8.150 nan 0.000 0.491 545 G N -0.691 108.089 108.800 -0.034 0.000 2.246 545 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.273 545 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.273 545 G C -0.134 174.747 174.900 -0.031 0.000 1.055 545 G CA 0.656 45.735 45.100 -0.035 0.000 0.851 545 G HN 0.519 nan 8.290 nan 0.000 0.500 546 L N -0.728 120.487 121.223 -0.013 0.000 2.323 546 L HA 0.826 5.166 4.340 -0.000 0.000 0.265 546 L C 0.293 177.171 176.870 0.012 0.000 1.012 546 L CA -1.049 53.793 54.840 0.005 0.000 0.820 546 L CB 2.421 44.494 42.059 0.023 0.000 1.334 546 L HN 0.097 nan 8.230 nan 0.000 0.427 547 S N 2.018 117.730 115.700 0.021 0.000 2.718 547 S HA 0.636 5.106 4.470 -0.000 0.000 0.294 547 S C -0.642 173.984 174.600 0.043 0.000 1.157 547 S CA -0.542 57.675 58.200 0.028 0.000 1.121 547 S CB 0.148 63.364 63.200 0.027 0.000 1.015 547 S HN 0.438 nan 8.310 nan 0.000 0.479 548 I N 1.163 121.761 120.570 0.046 0.000 2.750 548 I HA 0.642 4.812 4.170 -0.000 0.000 0.308 548 I C -0.349 175.831 176.117 0.105 0.000 1.016 548 I CA -1.150 60.190 61.300 0.068 0.000 1.098 548 I CB 1.332 39.360 38.000 0.046 0.000 1.279 548 I HN 0.473 nan 8.210 nan 0.000 0.454 549 H N 2.868 121.952 119.070 0.024 0.000 2.552 549 H HA 0.547 5.103 4.556 0.000 0.000 0.311 549 H C -1.190 174.163 175.328 0.041 0.000 1.071 549 H CA -0.344 55.724 56.048 0.033 0.000 1.307 549 H CB 1.305 31.089 29.762 0.036 0.000 1.416 549 H HN 0.477 nan 8.280 nan 0.000 0.464 550 V N 8.735 128.498 119.914 -0.253 0.000 2.385 550 V HA 0.230 4.350 4.120 -0.000 0.000 0.269 550 V C -1.999 173.940 176.094 -0.258 0.000 1.043 550 V CA -1.780 60.428 62.300 -0.154 0.000 0.906 550 V CB 0.792 32.573 31.823 -0.071 0.000 0.995 550 V HN 0.845 nan 8.190 nan 0.000 0.467 551 P HA 0.129 nan 4.420 nan 0.000 0.265 551 P C -0.955 176.422 177.300 0.129 0.000 1.193 551 P CA 0.128 63.258 63.100 0.050 0.000 0.765 551 P CB 0.218 31.978 31.700 0.100 0.000 0.823 552 F N 2.935 122.868 119.950 -0.030 0.000 2.547 552 F HA 0.670 5.197 4.527 -0.000 0.000 0.316 552 F C -1.196 174.600 175.800 -0.007 0.000 1.121 552 F CA -1.366 56.619 58.000 -0.025 0.000 0.911 552 F CB 1.454 40.435 39.000 -0.031 0.000 1.179 552 F HN 0.330 nan 8.300 nan 0.000 0.443 553 A N 8.375 130.742 122.820 -0.754 0.000 2.323 553 A HA 0.682 5.002 4.320 -0.000 0.000 0.305 553 A C -2.815 174.182 177.584 -0.978 0.000 1.275 553 A CA -1.505 50.119 52.037 -0.688 0.000 0.804 553 A CB 0.244 19.048 19.000 -0.326 0.000 1.152 553 A HN 0.504 nan 8.150 nan 0.000 0.487 554 P HA 0.526 nan 4.420 nan 0.000 0.279 554 P C 0.774 177.919 177.300 -0.259 0.000 1.282 554 P CA 0.925 63.692 63.100 -0.555 0.000 0.788 554 P CB 1.226 32.743 31.700 -0.306 0.000 1.139 555 G N -1.027 107.703 108.800 -0.117 0.000 2.421 555 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.188 555 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.188 555 G C 0.312 175.192 174.900 -0.034 0.000 1.001 555 G CA -0.499 44.560 45.100 -0.068 0.000 0.693 555 G HN 0.525 nan 8.290 nan 0.000 0.479 556 R N 0.411 120.890 120.500 -0.036 0.000 2.694 556 R HA 0.502 4.842 4.340 -0.000 0.000 0.268 556 R C 0.552 176.867 176.300 0.025 0.000 1.061 556 R CA 0.624 56.715 56.100 -0.014 0.000 1.133 556 R CB 1.195 31.487 30.300 -0.014 0.000 1.020 556 R HN 0.666 nan 8.270 nan 0.000 0.475 557 V N -1.588 118.339 119.914 0.023 0.000 3.001 557 V HA 0.404 4.524 4.120 -0.000 0.000 0.314 557 V C -0.925 175.188 176.094 0.031 0.000 1.099 557 V CA -1.188 61.139 62.300 0.044 0.000 0.989 557 V CB 2.334 34.178 31.823 0.035 0.000 1.040 557 V HN 0.517 nan 8.190 nan 0.000 0.434 558 D N 3.056 123.483 120.400 0.045 0.000 2.411 558 D HA 0.616 5.256 4.640 -0.000 0.000 0.225 558 D C 0.620 176.925 176.300 0.008 0.000 1.156 558 D CA 0.460 54.473 54.000 0.022 0.000 0.874 558 D CB 1.168 41.992 40.800 0.040 0.000 1.034 558 D HN 1.098 nan 8.370 nan 0.000 0.502 559 A N 3.753 126.569 122.820 -0.008 0.000 2.520 559 A HA 0.148 4.468 4.320 -0.000 0.000 0.235 559 A C 0.697 178.271 177.584 -0.016 0.000 1.065 559 A CA -0.072 51.960 52.037 -0.008 0.000 0.764 559 A CB 0.366 19.357 19.000 -0.015 0.000 1.002 559 A HN 0.495 nan 8.150 nan 0.000 0.502 560 R N 0.988 121.485 120.500 -0.006 0.000 2.531 560 R HA 0.192 4.532 4.340 -0.000 0.000 0.273 560 R C 0.809 177.103 176.300 -0.011 0.000 1.070 560 R CA -0.417 55.678 56.100 -0.008 0.000 1.112 560 R CB 0.388 30.688 30.300 0.000 0.000 1.049 560 R HN 0.876 nan 8.270 nan 0.000 0.508 561 Q N 1.759 121.548 119.800 -0.019 0.000 2.181 561 Q HA -0.205 4.135 4.340 -0.000 0.000 0.205 561 Q C 0.515 176.526 176.000 0.018 0.000 0.980 561 Q CA 2.316 58.108 55.803 -0.019 0.000 0.862 561 Q CB -0.140 28.583 28.738 -0.025 0.000 0.905 561 Q HN 0.767 nan 8.270 nan 0.000 0.429 562 D N -1.458 118.957 120.400 0.025 0.000 2.338 562 D HA -0.092 4.548 4.640 -0.000 0.000 0.239 562 D C 0.872 177.208 176.300 0.060 0.000 1.095 562 D CA 0.325 54.352 54.000 0.045 0.000 0.888 562 D CB 0.036 40.855 40.800 0.032 0.000 0.899 562 D HN 0.362 nan 8.370 nan 0.000 0.525 563 Q N -0.901 118.936 119.800 0.061 0.000 2.189 563 Q HA 0.170 4.510 4.340 -0.000 0.000 0.223 563 Q C -0.283 175.813 176.000 0.161 0.000 0.828 563 Q CA 0.144 55.993 55.803 0.077 0.000 0.967 563 Q CB 1.141 29.905 28.738 0.043 0.000 1.139 563 Q HN 0.095 nan 8.270 nan 0.000 0.497 564 T N 1.307 115.958 114.554 0.162 0.000 3.327 564 T HA 0.050 4.400 4.350 -0.000 0.000 0.373 564 T C -0.971 173.903 174.700 0.289 0.000 1.589 564 T CA -0.562 61.662 62.100 0.206 0.000 1.497 564 T CB 0.373 69.200 68.868 -0.069 0.000 1.032 564 T HN 0.055 nan 8.240 nan 0.000 0.640 565 D N 2.747 123.421 120.400 0.456 0.000 2.520 565 D HA -0.000 4.640 4.640 -0.000 0.000 0.243 565 D C 1.260 177.750 176.300 0.318 0.000 1.160 565 D CA -0.173 54.050 54.000 0.371 0.000 0.877 565 D CB 0.499 41.589 40.800 0.483 0.000 1.150 565 D HN 0.268 nan 8.370 nan 0.000 0.494 566 I N 3.321 124.003 120.570 0.188 0.000 2.202 566 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 566 I C 2.139 178.347 176.117 0.151 0.000 1.091 566 I CA 0.951 62.348 61.300 0.163 0.000 1.368 566 I CB -0.496 37.563 38.000 0.098 0.000 1.058 566 I HN 0.626 nan 8.210 nan 0.000 0.410 567 E N 0.733 120.972 120.200 0.064 0.000 2.085 567 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 567 E C 2.249 178.796 176.600 -0.088 0.000 0.994 567 E CA 1.306 57.700 56.400 -0.011 0.000 0.801 567 E CB 0.105 29.767 29.700 -0.063 0.000 0.743 567 E HN 0.224 nan 8.360 nan 0.000 0.453 568 M N -0.498 118.980 119.600 -0.203 0.000 2.476 568 M HA -0.043 4.437 4.480 -0.000 0.000 0.262 568 M C 1.255 177.380 176.300 -0.292 0.000 1.079 568 M CA 0.979 56.007 55.300 -0.453 0.000 1.104 568 M CB -0.326 31.632 32.600 -1.070 0.000 1.409 568 M HN 0.147 nan 8.290 nan 0.000 0.467 569 F N -0.038 119.920 119.950 0.013 0.000 2.714 569 F HA 0.042 4.569 4.527 0.000 0.000 0.294 569 F C 2.166 178.131 175.800 0.275 0.000 1.120 569 F CA 0.353 58.441 58.000 0.145 0.000 1.398 569 F CB -0.005 39.073 39.000 0.130 0.000 1.120 569 F HN 0.065 nan 8.300 nan 0.000 0.589 570 E N 0.806 121.203 120.200 0.328 0.000 2.118 570 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 570 E C 2.200 178.862 176.600 0.105 0.000 0.992 570 E CA 1.124 57.677 56.400 0.255 0.000 0.804 570 E CB -0.475 29.306 29.700 0.134 0.000 0.741 570 E HN 0.348 nan 8.360 nan 0.000 0.458 571 L N -0.214 121.025 121.223 0.027 0.000 2.137 571 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 571 L C 2.039 178.894 176.870 -0.024 0.000 1.085 571 L CA 0.910 55.723 54.840 -0.045 0.000 0.760 571 L CB -0.413 41.575 42.059 -0.118 0.000 0.893 571 L HN 0.222 nan 8.230 nan 0.000 0.434 572 L N -0.625 120.650 121.223 0.087 0.000 2.529 572 L HA 0.034 4.374 4.340 -0.000 0.000 0.223 572 L C 1.179 177.997 176.870 -0.086 0.000 1.113 572 L CA -0.057 54.860 54.840 0.127 0.000 0.861 572 L CB -0.328 41.955 42.059 0.373 0.000 1.012 572 L HN 0.292 nan 8.230 nan 0.000 0.461 573 E N 3.829 123.758 120.200 -0.451 0.000 2.415 573 E HA 0.041 4.391 4.350 -0.000 0.000 0.260 573 E C -2.126 174.129 176.600 -0.576 0.000 1.016 573 E CA -1.408 54.205 56.400 -1.312 0.000 0.924 573 E CB 0.665 29.539 29.700 -1.376 0.000 0.961 573 E HN 0.006 nan 8.360 nan 0.000 0.459 574 P HA 0.106 nan 4.420 nan 0.000 0.293 574 P C 0.925 178.189 177.300 -0.059 0.000 1.300 574 P CA -0.216 62.806 63.100 -0.130 0.000 0.792 574 P CB 1.005 32.709 31.700 0.007 0.000 0.925 575 I N 1.509 122.029 120.570 -0.083 0.000 2.346 575 I HA -0.360 3.810 4.170 -0.000 0.000 0.240 575 I C 1.117 177.146 176.117 -0.147 0.000 0.970 575 I CA 2.442 63.684 61.300 -0.098 0.000 1.269 575 I CB -0.347 37.607 38.000 -0.076 0.000 0.971 575 I HN 0.557 nan 8.210 nan 0.000 0.412 576 A N -1.094 121.701 122.820 -0.043 0.000 2.586 576 A HA 0.534 4.854 4.320 -0.000 0.000 0.291 576 A C -1.542 176.134 177.584 0.153 0.000 1.062 576 A CA -0.420 51.571 52.037 -0.076 0.000 0.666 576 A CB 1.383 20.303 19.000 -0.133 0.000 1.281 576 A HN 0.122 nan 8.150 nan 0.000 0.421 577 D N 0.199 120.727 120.400 0.212 0.000 2.668 577 D HA 0.363 5.003 4.640 -0.000 0.000 0.247 577 D C 1.172 177.600 176.300 0.213 0.000 1.268 577 D CA 0.501 54.695 54.000 0.324 0.000 0.842 577 D CB 0.428 41.510 40.800 0.470 0.000 1.399 577 D HN 0.864 nan 8.370 nan 0.000 0.530 578 G N 0.674 109.481 108.800 0.011 0.000 2.581 578 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.223 578 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.223 578 G C 1.152 175.920 174.900 -0.219 0.000 1.094 578 G CA 0.637 45.647 45.100 -0.150 0.000 0.736 578 G HN 0.450 nan 8.290 nan 0.000 0.588 579 F N -0.208 119.799 119.950 0.094 0.000 2.407 579 F HA 0.216 4.743 4.527 -0.000 0.000 0.299 579 F C 2.596 178.288 175.800 -0.181 0.000 1.097 579 F CA 0.703 58.637 58.000 -0.109 0.000 1.422 579 F CB 0.215 39.076 39.000 -0.231 0.000 1.067 579 F HN 0.010 nan 8.300 nan 0.000 0.539 580 R N -0.204 120.391 120.500 0.159 0.000 2.509 580 R HA 0.107 4.447 4.340 -0.000 0.000 0.300 580 R C -0.042 176.416 176.300 0.264 0.000 0.985 580 R CA -0.188 56.025 56.100 0.189 0.000 1.092 580 R CB -0.103 30.390 30.300 0.322 0.000 1.237 580 R HN -0.038 nan 8.270 nan 0.000 0.546 581 N N 1.222 120.013 118.700 0.153 0.000 2.714 581 N HA -0.278 4.462 4.740 -0.000 0.000 0.252 581 N C -1.528 174.145 175.510 0.271 0.000 1.014 581 N CA 1.031 54.182 53.050 0.169 0.000 0.735 581 N CB -0.920 37.664 38.487 0.161 0.000 0.924 581 N HN 0.343 nan 8.380 nan 0.000 0.540 582 Y N 0.386 120.680 120.300 -0.011 0.000 2.341 582 Y HA 0.617 5.167 4.550 0.000 0.000 0.338 582 Y C -0.252 175.519 175.900 -0.215 0.000 0.965 582 Y CA -1.046 56.856 58.100 -0.329 0.000 1.108 582 Y CB 1.090 39.223 38.460 -0.545 0.000 1.180 582 Y HN 0.107 nan 8.280 nan 0.000 0.458 583 R N 5.001 124.978 120.500 -0.871 0.000 2.512 583 R HA 0.715 5.055 4.340 -0.000 0.000 0.291 583 R C -1.484 174.344 176.300 -0.787 0.000 1.097 583 R CA -0.509 55.125 56.100 -0.776 0.000 0.940 583 R CB 1.176 31.285 30.300 -0.320 0.000 1.198 583 R HN 0.890 nan 8.270 nan 0.000 0.429 584 A N 2.523 124.829 122.820 -0.856 0.000 2.271 584 A HA 0.495 4.815 4.320 -0.000 0.000 0.288 584 A C -0.020 177.430 177.584 -0.223 0.000 1.094 584 A CA -0.322 51.482 52.037 -0.389 0.000 0.828 584 A CB 0.428 19.289 19.000 -0.233 0.000 1.091 584 A HN 0.965 nan 8.150 nan 0.000 0.493 585 R N -0.826 119.601 120.500 -0.123 0.000 3.201 585 R HA -0.168 4.172 4.340 -0.000 0.000 0.254 585 R C 0.647 176.901 176.300 -0.077 0.000 0.978 585 R CA 0.476 56.526 56.100 -0.083 0.000 0.661 585 R CB -1.806 28.444 30.300 -0.083 0.000 1.170 585 R HN 0.887 nan 8.270 nan 0.000 0.430 586 L N 1.160 122.344 121.223 -0.065 0.000 2.030 586 L HA -0.231 4.109 4.340 -0.000 0.000 0.222 586 L C 1.170 178.014 176.870 -0.044 0.000 1.082 586 L CA 2.684 57.493 54.840 -0.053 0.000 0.785 586 L CB -0.306 41.734 42.059 -0.032 0.000 0.895 586 L HN 0.431 nan 8.230 nan 0.000 0.439 587 D N -0.224 120.155 120.400 -0.035 0.000 2.597 587 D HA 0.098 4.738 4.640 -0.000 0.000 0.228 587 D C 0.285 176.564 176.300 -0.035 0.000 1.120 587 D CA 0.533 54.515 54.000 -0.030 0.000 1.083 587 D CB -0.102 40.685 40.800 -0.022 0.000 1.116 587 D HN 0.218 nan 8.370 nan 0.000 0.487 588 V N 1.817 121.706 119.914 -0.042 0.000 6.568 588 V HA 0.444 4.564 4.120 -0.000 0.000 0.285 588 V C 0.646 176.719 176.094 -0.035 0.000 1.659 588 V CA 0.249 62.525 62.300 -0.040 0.000 0.618 588 V CB 0.915 32.708 31.823 -0.050 0.000 1.519 588 V HN 0.430 nan 8.190 nan 0.000 0.382 589 S N 0.985 116.662 115.700 -0.038 0.000 2.484 589 S HA 0.296 4.766 4.470 -0.000 0.000 0.256 589 S C 0.273 174.853 174.600 -0.033 0.000 1.223 589 S CA 0.430 58.611 58.200 -0.032 0.000 1.002 589 S CB -0.227 62.954 63.200 -0.031 0.000 1.043 589 S HN 1.184 nan 8.310 nan 0.000 0.517 590 T N -1.536 112.999 114.554 -0.032 0.000 2.918 590 T HA 0.387 4.737 4.350 -0.000 0.000 0.283 590 T C 1.400 176.074 174.700 -0.043 0.000 1.001 590 T CA -0.078 62.004 62.100 -0.032 0.000 1.041 590 T CB 0.969 69.822 68.868 -0.026 0.000 1.028 590 T HN 0.720 nan 8.240 nan 0.000 0.511 591 T N -0.820 113.709 114.554 -0.042 0.000 2.821 591 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 591 T C 1.614 176.273 174.700 -0.068 0.000 1.046 591 T CA 1.213 63.279 62.100 -0.056 0.000 1.139 591 T CB -0.525 68.318 68.868 -0.042 0.000 0.871 591 T HN 0.834 nan 8.240 nan 0.000 0.454 592 E N 1.410 121.566 120.200 -0.074 0.000 2.204 592 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 592 E C 2.238 178.784 176.600 -0.091 0.000 0.989 592 E CA 1.215 57.551 56.400 -0.108 0.000 0.824 592 E CB -0.617 29.006 29.700 -0.128 0.000 0.756 592 E HN 0.548 nan 8.360 nan 0.000 0.477 593 S N 1.377 117.039 115.700 -0.064 0.000 2.368 593 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 593 S C 2.105 176.684 174.600 -0.036 0.000 1.029 593 S CA 0.841 59.014 58.200 -0.046 0.000 0.988 593 S CB -0.266 62.913 63.200 -0.035 0.000 0.838 593 S HN 0.180 nan 8.310 nan 0.000 0.462 594 L N 1.009 122.207 121.223 -0.041 0.000 2.191 594 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 594 L C 2.276 179.137 176.870 -0.015 0.000 1.103 594 L CA 0.560 55.383 54.840 -0.029 0.000 0.769 594 L CB -0.432 41.599 42.059 -0.047 0.000 0.908 594 L HN 0.288 nan 8.230 nan 0.000 0.438 595 L N -0.509 120.684 121.223 -0.050 0.000 2.044 595 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 595 L C 2.295 179.154 176.870 -0.018 0.000 1.075 595 L CA 1.709 56.501 54.840 -0.081 0.000 0.747 595 L CB -0.318 41.649 42.059 -0.152 0.000 0.903 595 L HN 0.037 nan 8.230 nan 0.000 0.435 596 I N 0.072 120.632 120.570 -0.017 0.000 2.394 596 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 596 I C 2.196 178.355 176.117 0.069 0.000 1.136 596 I CA 1.505 62.823 61.300 0.030 0.000 1.425 596 I CB -1.465 36.533 38.000 -0.003 0.000 1.079 596 I HN 0.438 nan 8.210 nan 0.000 0.425 597 D N 0.904 121.333 120.400 0.050 0.000 2.117 597 D HA -0.241 4.399 4.640 -0.000 0.000 0.198 597 D C 2.196 178.561 176.300 0.109 0.000 0.982 597 D CA 1.226 55.263 54.000 0.061 0.000 0.828 597 D CB 0.184 41.004 40.800 0.032 0.000 0.967 597 D HN 0.028 nan 8.370 nan 0.000 0.464 598 K N 0.176 120.665 120.400 0.148 0.000 2.057 598 K HA -0.005 4.315 4.320 -0.000 0.000 0.207 598 K C 1.841 178.644 176.600 0.338 0.000 1.049 598 K CA 1.394 57.828 56.287 0.246 0.000 0.931 598 K CB -0.464 32.234 32.500 0.330 0.000 0.714 598 K HN 0.128 nan 8.250 nan 0.000 0.440 599 A N 0.422 123.474 122.820 0.387 0.000 1.972 599 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 599 A C 2.145 179.874 177.584 0.242 0.000 1.169 599 A CA 1.773 54.055 52.037 0.408 0.000 0.635 599 A CB -0.578 18.675 19.000 0.422 0.000 0.810 599 A HN 0.581 nan 8.150 nan 0.000 0.446 600 Q N -0.716 119.192 119.800 0.180 0.000 2.123 600 Q HA -0.177 4.163 4.340 -0.000 0.000 0.199 600 Q C 2.146 178.221 176.000 0.125 0.000 0.966 600 Q CA 1.348 57.230 55.803 0.131 0.000 0.845 600 Q CB -0.148 28.646 28.738 0.093 0.000 0.907 600 Q HN 0.776 nan 8.270 nan 0.000 0.439 601 Q N 0.034 119.909 119.800 0.124 0.000 2.096 601 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 601 Q C 1.652 177.756 176.000 0.174 0.000 0.982 601 Q CA 1.292 57.155 55.803 0.100 0.000 0.850 601 Q CB -0.008 28.780 28.738 0.083 0.000 0.901 601 Q HN 0.406 nan 8.270 nan 0.000 0.422 602 L N 0.777 122.118 121.223 0.197 0.000 2.612 602 L HA 0.032 4.372 4.340 -0.000 0.000 0.230 602 L C 0.440 177.408 176.870 0.164 0.000 1.140 602 L CA 0.526 55.486 54.840 0.200 0.000 0.896 602 L CB -0.492 41.610 42.059 0.072 0.000 1.065 602 L HN 0.355 nan 8.230 nan 0.000 0.447 603 T N -3.039 111.622 114.554 0.178 0.000 4.210 603 T HA -0.269 4.081 4.350 -0.000 0.000 0.329 603 T C 0.133 174.898 174.700 0.108 0.000 0.793 603 T CA 0.647 62.831 62.100 0.140 0.000 1.935 603 T CB -2.758 66.197 68.868 0.146 0.000 1.918 603 T HN 0.231 nan 8.240 nan 0.000 0.875 604 L N 1.755 123.054 121.223 0.126 0.000 2.395 604 L HA 0.550 4.890 4.340 -0.000 0.000 0.269 604 L C 1.640 178.596 176.870 0.144 0.000 1.133 604 L CA -0.406 54.513 54.840 0.131 0.000 0.812 604 L CB 0.821 42.987 42.059 0.178 0.000 1.125 604 L HN 0.550 nan 8.230 nan 0.000 0.452 605 T N -1.034 113.600 114.554 0.132 0.000 2.754 605 T HA 0.335 4.685 4.350 -0.000 0.000 0.286 605 T C 1.120 175.926 174.700 0.178 0.000 0.997 605 T CA -0.154 62.027 62.100 0.134 0.000 0.982 605 T CB 1.321 70.255 68.868 0.111 0.000 1.027 605 T HN 0.637 nan 8.240 nan 0.000 0.529 606 A N 0.820 123.738 122.820 0.163 0.000 1.930 606 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 606 A C -0.135 177.606 177.584 0.262 0.000 1.175 606 A CA 0.902 53.059 52.037 0.200 0.000 0.627 606 A CB -1.904 17.184 19.000 0.146 0.000 0.815 606 A HN 0.720 nan 8.150 nan 0.000 0.443 607 P HA -0.151 nan 4.420 nan 0.000 0.215 607 P C 1.065 178.561 177.300 0.326 0.000 1.153 607 P CA 1.481 64.739 63.100 0.265 0.000 0.853 607 P CB -0.093 31.716 31.700 0.181 0.000 0.788 608 E N -0.919 119.431 120.200 0.251 0.000 2.077 608 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 608 E C 2.050 178.827 176.600 0.295 0.000 0.989 608 E CA 0.968 57.501 56.400 0.222 0.000 0.800 608 E CB -0.568 29.220 29.700 0.147 0.000 0.746 608 E HN 0.221 nan 8.360 nan 0.000 0.452 609 M N 0.865 120.687 119.600 0.370 0.000 2.067 609 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 609 M C 2.071 178.667 176.300 0.495 0.000 1.069 609 M CA 1.757 57.383 55.300 0.543 0.000 1.117 609 M CB -0.205 32.711 32.600 0.527 0.000 1.334 609 M HN 0.028 nan 8.290 nan 0.000 0.407 610 T N 1.177 116.013 114.554 0.470 0.000 2.622 610 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 610 T C 1.841 176.762 174.700 0.369 0.000 1.047 610 T CA 1.857 64.177 62.100 0.366 0.000 1.159 610 T CB -0.796 68.402 68.868 0.550 0.000 0.863 610 T HN 0.619 nan 8.240 nan 0.000 0.422 611 A N 1.053 124.125 122.820 0.421 0.000 1.917 611 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 611 A C 2.374 180.248 177.584 0.483 0.000 1.182 611 A CA 1.416 53.673 52.037 0.368 0.000 0.633 611 A CB -0.949 18.126 19.000 0.124 0.000 0.819 611 A HN 0.485 nan 8.150 nan 0.000 0.448 612 L N -0.974 120.461 121.223 0.354 0.000 2.072 612 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 612 L C 2.551 179.560 176.870 0.232 0.000 1.079 612 L CA 0.918 55.965 54.840 0.345 0.000 0.752 612 L CB -0.336 41.835 42.059 0.187 0.000 0.906 612 L HN 0.273 nan 8.230 nan 0.000 0.436 613 V N -0.189 119.773 119.914 0.080 0.000 2.323 613 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 613 V C 2.607 178.239 176.094 -0.770 0.000 1.041 613 V CA 1.900 64.015 62.300 -0.308 0.000 1.025 613 V CB -1.054 30.410 31.823 -0.598 0.000 0.656 613 V HN 0.551 nan 8.190 nan 0.000 0.451 614 G N 0.077 108.332 108.800 -0.908 0.000 2.469 614 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 614 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 614 G C 1.603 176.159 174.900 -0.573 0.000 1.150 614 G CA 1.129 45.477 45.100 -1.252 0.000 0.763 614 G HN 0.595 nan 8.290 nan 0.000 0.561 615 G N 0.186 108.909 108.800 -0.129 0.000 2.402 615 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.216 615 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.216 615 G C 1.770 176.420 174.900 -0.417 0.000 1.162 615 G CA 1.197 46.074 45.100 -0.371 0.000 0.777 615 G HN 0.378 nan 8.290 nan 0.000 0.539 616 M N -0.021 119.429 119.600 -0.250 0.000 2.132 616 M HA 0.122 4.602 4.480 -0.000 0.000 0.263 616 M C 2.565 178.700 176.300 -0.275 0.000 1.065 616 M CA 0.901 56.067 55.300 -0.224 0.000 1.122 616 M CB -0.119 32.351 32.600 -0.217 0.000 1.365 616 M HN -0.013 nan 8.290 nan 0.000 0.411 617 R N -0.028 120.238 120.500 -0.391 0.000 2.122 617 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 617 R C 2.171 178.317 176.300 -0.257 0.000 1.129 617 R CA 2.111 57.986 56.100 -0.374 0.000 0.925 617 R CB -2.224 27.726 30.300 -0.583 0.000 0.850 617 R HN 0.508 nan 8.270 nan 0.000 0.431 618 V N -1.269 118.488 119.914 -0.262 0.000 3.305 618 V HA 0.048 4.168 4.120 -0.000 0.000 0.269 618 V C 1.865 177.868 176.094 -0.153 0.000 1.157 618 V CA 1.133 63.332 62.300 -0.167 0.000 1.157 618 V CB -0.490 31.249 31.823 -0.141 0.000 0.772 618 V HN 0.135 nan 8.190 nan 0.000 0.498 619 L N 1.300 122.405 121.223 -0.196 0.000 2.591 619 L HA 0.392 4.732 4.340 -0.000 0.000 0.228 619 L C 1.716 178.517 176.870 -0.115 0.000 1.133 619 L CA 0.801 55.538 54.840 -0.172 0.000 0.880 619 L CB -0.622 41.300 42.059 -0.229 0.000 1.033 619 L HN 0.660 nan 8.230 nan 0.000 0.450 620 G N 0.855 109.593 108.800 -0.104 0.000 2.256 620 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.272 620 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.272 620 G C 0.557 175.426 174.900 -0.052 0.000 1.076 620 G CA 0.300 45.359 45.100 -0.068 0.000 0.882 620 G HN 0.471 nan 8.290 nan 0.000 0.497 621 A N -0.421 122.359 122.820 -0.067 0.000 2.500 621 A HA 0.478 4.798 4.320 -0.000 0.000 0.267 621 A C 1.018 178.603 177.584 0.002 0.000 1.290 621 A CA -0.051 51.968 52.037 -0.030 0.000 0.928 621 A CB 0.020 18.988 19.000 -0.052 0.000 1.066 621 A HN 0.420 nan 8.150 nan 0.000 0.516 622 N N 0.109 118.811 118.700 0.002 0.000 2.374 622 N HA 0.051 4.791 4.740 -0.000 0.000 0.241 622 N C 0.763 176.340 175.510 0.112 0.000 1.262 622 N CA 0.022 53.120 53.050 0.079 0.000 0.880 622 N CB 0.052 38.565 38.487 0.042 0.000 1.105 622 N HN 0.473 nan 8.380 nan 0.000 0.438 623 F N 0.019 120.014 119.950 0.075 0.000 2.604 623 F HA 0.056 4.583 4.527 0.000 0.000 0.298 623 F C 0.474 176.310 175.800 0.059 0.000 1.131 623 F CA 0.263 58.306 58.000 0.070 0.000 1.457 623 F CB -0.008 39.028 39.000 0.060 0.000 1.095 623 F HN 0.321 nan 8.300 nan 0.000 0.574 624 D N -1.144 118.796 120.400 -0.767 0.000 2.650 624 D HA 0.227 4.867 4.640 -0.000 0.000 0.265 624 D C 1.528 177.649 176.300 -0.298 0.000 1.339 624 D CA -0.147 53.436 54.000 -0.695 0.000 0.816 624 D CB -0.070 40.096 40.800 -1.057 0.000 1.091 624 D HN 0.303 nan 8.370 nan 0.000 0.483 625 G N 0.706 109.404 108.800 -0.171 0.000 2.216 625 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.269 625 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.269 625 G C 0.642 175.498 174.900 -0.073 0.000 0.981 625 G CA 0.908 45.954 45.100 -0.091 0.000 0.658 625 G HN 0.967 nan 8.290 nan 0.000 0.539 626 S N -0.696 114.945 115.700 -0.100 0.000 2.572 626 S HA 0.319 4.789 4.470 -0.000 0.000 0.262 626 S C 1.222 175.824 174.600 0.003 0.000 1.375 626 S CA 1.144 59.320 58.200 -0.040 0.000 0.996 626 S CB 0.918 64.101 63.200 -0.028 0.000 0.892 626 S HN 0.400 nan 8.310 nan 0.000 0.562 627 K N 0.276 120.701 120.400 0.042 0.000 2.355 627 K HA 0.155 4.475 4.320 -0.000 0.000 0.198 627 K C -0.342 176.325 176.600 0.112 0.000 1.039 627 K CA -0.286 56.045 56.287 0.073 0.000 1.075 627 K CB -0.039 32.520 32.500 0.098 0.000 0.870 627 K HN 0.587 nan 8.250 nan 0.000 0.540 628 N N 1.286 120.057 118.700 0.117 0.000 2.365 628 N HA -0.061 4.679 4.740 -0.000 0.000 0.265 628 N C 1.032 176.569 175.510 0.044 0.000 1.288 628 N CA 1.401 54.542 53.050 0.153 0.000 0.869 628 N CB 0.665 39.242 38.487 0.150 0.000 1.071 628 N HN 0.423 nan 8.380 nan 0.000 0.480 629 G N 0.335 109.130 108.800 -0.009 0.000 2.241 629 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 629 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 629 G C 0.086 174.481 174.900 -0.841 0.000 0.998 629 G CA 0.065 44.824 45.100 -0.568 0.000 0.621 629 G HN 0.489 nan 8.290 nan 0.000 0.519 630 V N 2.815 122.574 119.914 -0.259 0.000 2.054 630 V HA 0.323 4.443 4.120 -0.000 0.000 0.243 630 V C 0.388 176.532 176.094 0.083 0.000 1.480 630 V CA -0.122 62.106 62.300 -0.121 0.000 1.440 630 V CB -0.969 30.851 31.823 -0.004 0.000 1.489 630 V HN 0.249 nan 8.190 nan 0.000 0.502 631 F N 2.096 121.974 119.950 -0.120 0.000 2.669 631 F HA 0.466 4.993 4.527 -0.000 0.000 0.353 631 F C 0.879 176.614 175.800 -0.108 0.000 1.192 631 F CA -0.200 57.540 58.000 -0.433 0.000 1.317 631 F CB -0.249 38.193 39.000 -0.930 0.000 1.652 631 F HN 0.354 nan 8.300 nan 0.000 0.608 632 T N -0.552 114.165 114.554 0.272 0.000 2.889 632 T HA 0.301 4.651 4.350 -0.000 0.000 0.315 632 T C 0.306 175.119 174.700 0.190 0.000 1.291 632 T CA -0.695 61.524 62.100 0.198 0.000 1.028 632 T CB 1.261 70.180 68.868 0.086 0.000 1.235 632 T HN 0.228 nan 8.240 nan 0.000 0.491 633 D N 1.815 122.301 120.400 0.143 0.000 2.349 633 D HA 0.069 4.709 4.640 -0.000 0.000 0.215 633 D C 0.867 177.204 176.300 0.061 0.000 1.016 633 D CA 0.075 54.132 54.000 0.094 0.000 0.870 633 D CB 0.205 41.050 40.800 0.075 0.000 0.917 633 D HN 0.474 nan 8.370 nan 0.000 0.524 634 R N 1.230 121.765 120.500 0.058 0.000 2.513 634 R HA 0.337 4.677 4.340 -0.000 0.000 0.283 634 R C -1.005 175.304 176.300 0.016 0.000 1.535 634 R CA -0.640 55.479 56.100 0.033 0.000 1.315 634 R CB -0.128 30.191 30.300 0.032 0.000 1.163 634 R HN -0.174 nan 8.270 nan 0.000 0.573 635 V N 1.874 121.792 119.914 0.007 0.000 2.872 635 V HA 0.253 4.373 4.120 -0.000 0.000 0.307 635 V C 1.625 177.700 176.094 -0.032 0.000 1.072 635 V CA 1.420 63.709 62.300 -0.017 0.000 1.148 635 V CB 0.953 32.767 31.823 -0.016 0.000 0.954 635 V HN 0.990 nan 8.190 nan 0.000 0.490 636 G N 2.588 111.354 108.800 -0.057 0.000 2.179 636 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.260 636 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.260 636 G C 0.046 174.907 174.900 -0.065 0.000 0.977 636 G CA 0.284 45.344 45.100 -0.067 0.000 0.641 636 G HN 1.649 nan 8.290 nan 0.000 0.533 637 V N -0.629 119.256 119.914 -0.049 0.000 2.581 637 V HA 0.828 4.948 4.120 -0.000 0.000 0.303 637 V C 0.468 176.540 176.094 -0.037 0.000 1.041 637 V CA -1.153 61.128 62.300 -0.031 0.000 0.907 637 V CB 1.771 33.598 31.823 0.007 0.000 0.994 637 V HN 0.680 nan 8.190 nan 0.000 0.442 638 L N 6.524 127.729 121.223 -0.030 0.000 2.480 638 L HA 0.468 4.808 4.340 -0.000 0.000 0.243 638 L C 0.732 177.664 176.870 0.105 0.000 1.315 638 L CA 0.768 55.575 54.840 -0.054 0.000 1.231 638 L CB -0.632 41.339 42.059 -0.146 0.000 1.444 638 L HN 1.069 nan 8.230 nan 0.000 0.409 639 S N 0.518 116.266 115.700 0.080 0.000 2.719 639 S HA 0.402 4.872 4.470 -0.000 0.000 0.285 639 S C 0.778 175.246 174.600 -0.219 0.000 1.137 639 S CA -0.276 57.917 58.200 -0.012 0.000 1.012 639 S CB 0.816 64.124 63.200 0.180 0.000 1.134 639 S HN 0.561 nan 8.310 nan 0.000 0.544 640 N N -0.461 118.045 118.700 -0.322 0.000 2.295 640 N HA 0.117 4.857 4.740 -0.000 0.000 0.221 640 N C -0.028 175.454 175.510 -0.047 0.000 1.129 640 N CA -0.108 52.772 53.050 -0.283 0.000 0.836 640 N CB -0.449 37.895 38.487 -0.238 0.000 1.040 640 N HN 0.490 nan 8.380 nan 0.000 0.494 641 D N 1.057 121.439 120.400 -0.031 0.000 2.191 641 D HA -0.253 4.387 4.640 -0.000 0.000 0.190 641 D C 1.225 177.501 176.300 -0.041 0.000 1.007 641 D CA 1.128 55.135 54.000 0.011 0.000 0.865 641 D CB -0.465 40.358 40.800 0.038 0.000 0.929 641 D HN 0.349 nan 8.370 nan 0.000 0.447 642 F N 0.353 120.103 119.950 -0.334 0.000 2.063 642 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 642 F C 2.057 177.621 175.800 -0.394 0.000 1.109 642 F CA 1.641 59.327 58.000 -0.524 0.000 1.212 642 F CB -0.512 37.899 39.000 -0.981 0.000 0.973 642 F HN -0.068 nan 8.300 nan 0.000 0.480 643 F N -0.814 119.066 119.950 -0.116 0.000 2.234 643 F HA -0.059 4.468 4.527 -0.000 0.000 0.296 643 F C 2.364 178.104 175.800 -0.100 0.000 1.089 643 F CA 0.973 58.894 58.000 -0.132 0.000 1.343 643 F CB -1.331 37.657 39.000 -0.019 0.000 1.040 643 F HN -0.220 nan 8.300 nan 0.000 0.498 644 V N 0.627 120.609 119.914 0.113 0.000 2.407 644 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 644 V C 2.072 178.214 176.094 0.080 0.000 1.055 644 V CA 1.978 64.337 62.300 0.098 0.000 1.049 644 V CB -0.490 31.393 31.823 0.101 0.000 0.662 644 V HN 0.381 nan 8.190 nan 0.000 0.455 645 N N -0.330 118.378 118.700 0.015 0.000 2.336 645 N HA -0.012 4.728 4.740 -0.000 0.000 0.177 645 N C 1.667 177.158 175.510 -0.033 0.000 1.018 645 N CA 0.935 53.995 53.050 0.016 0.000 0.878 645 N CB -0.155 38.191 38.487 -0.234 0.000 0.997 645 N HN 0.453 nan 8.380 nan 0.000 0.433 646 L N 0.708 121.813 121.223 -0.196 0.000 2.353 646 L HA 0.038 4.378 4.340 -0.000 0.000 0.220 646 L C 1.271 178.113 176.870 -0.048 0.000 1.133 646 L CA 1.268 55.964 54.840 -0.241 0.000 0.798 646 L CB -0.008 41.749 42.059 -0.503 0.000 0.922 646 L HN 0.064 nan 8.230 nan 0.000 0.445 647 L N -1.167 120.074 121.223 0.030 0.000 2.766 647 L HA 0.247 4.587 4.340 -0.000 0.000 0.242 647 L C 0.049 176.985 176.870 0.111 0.000 1.136 647 L CA -0.304 54.579 54.840 0.072 0.000 0.933 647 L CB -0.027 42.072 42.059 0.068 0.000 1.241 647 L HN 0.084 nan 8.230 nan 0.000 0.522 648 D N 1.520 122.018 120.400 0.164 0.000 2.336 648 D HA 0.111 4.751 4.640 -0.000 0.000 0.249 648 D C 1.062 177.427 176.300 0.107 0.000 1.213 648 D CA -0.112 53.968 54.000 0.135 0.000 0.870 648 D CB 1.102 42.018 40.800 0.193 0.000 1.076 648 D HN 0.126 nan 8.370 nan 0.000 0.483 649 M N 3.099 122.725 119.600 0.043 0.000 2.776 649 M HA -0.036 4.444 4.480 -0.000 0.000 0.233 649 M C 1.735 178.001 176.300 -0.057 0.000 1.078 649 M CA 0.365 55.684 55.300 0.032 0.000 1.058 649 M CB -0.145 32.466 32.600 0.019 0.000 1.611 649 M HN 0.270 nan 8.290 nan 0.000 0.541 650 R N 0.574 120.963 120.500 -0.184 0.000 2.210 650 R HA 0.028 4.368 4.340 -0.000 0.000 0.203 650 R C -0.404 175.570 176.300 -0.544 0.000 1.010 650 R CA 0.435 56.297 56.100 -0.398 0.000 1.008 650 R CB 0.272 30.244 30.300 -0.546 0.000 0.923 650 R HN 0.238 nan 8.270 nan 0.000 0.469 651 Y N 0.764 120.994 120.300 -0.116 0.000 2.419 651 Y HA 0.360 4.910 4.550 -0.000 0.000 0.328 651 Y C -0.247 175.435 175.900 -0.363 0.000 1.162 651 Y CA -1.095 56.813 58.100 -0.319 0.000 1.174 651 Y CB 1.234 39.374 38.460 -0.534 0.000 1.228 651 Y HN 0.023 nan 8.280 nan 0.000 0.473 652 E N 2.090 122.117 120.200 -0.288 0.000 2.222 652 E HA 0.383 4.733 4.350 -0.000 0.000 0.267 652 E C -2.201 174.247 176.600 -0.254 0.000 0.884 652 E CA -0.814 55.493 56.400 -0.155 0.000 0.764 652 E CB 1.109 30.785 29.700 -0.039 0.000 1.169 652 E HN 0.655 nan 8.360 nan 0.000 0.413 653 W N 3.358 124.727 121.300 0.116 0.000 2.587 653 W HA 0.505 5.165 4.660 -0.000 0.000 0.324 653 W C -0.269 176.415 176.519 0.275 0.000 1.040 653 W CA -0.649 56.807 57.345 0.184 0.000 1.222 653 W CB 1.575 31.119 29.460 0.139 0.000 1.381 653 W HN 0.310 nan 8.180 nan 0.000 0.483 654 K N 1.588 122.274 120.400 0.477 0.000 2.482 654 K HA 0.809 5.129 4.320 -0.000 0.000 0.257 654 K C -0.497 176.075 176.600 -0.047 0.000 0.969 654 K CA -1.139 55.295 56.287 0.246 0.000 0.842 654 K CB 2.347 34.907 32.500 0.100 0.000 1.359 654 K HN 0.479 nan 8.250 nan 0.000 0.441 655 A N 0.307 122.885 122.820 -0.403 0.000 2.332 655 A HA 0.258 4.578 4.320 -0.000 0.000 0.258 655 A C 0.969 178.388 177.584 -0.275 0.000 1.087 655 A CA -0.013 51.613 52.037 -0.685 0.000 0.802 655 A CB 0.184 18.793 19.000 -0.652 0.000 1.042 655 A HN 0.862 nan 8.150 nan 0.000 0.489 656 T N -1.402 113.019 114.554 -0.221 0.000 3.010 656 T HA 0.193 4.543 4.350 -0.000 0.000 0.252 656 T C 0.133 174.786 174.700 -0.078 0.000 1.047 656 T CA 0.914 62.955 62.100 -0.097 0.000 1.140 656 T CB -0.258 68.580 68.868 -0.050 0.000 0.885 656 T HN 0.825 nan 8.240 nan 0.000 0.464 657 D N 0.689 121.033 120.400 -0.094 0.000 2.622 657 D HA 0.160 4.800 4.640 -0.000 0.000 0.255 657 D C 0.373 176.630 176.300 -0.073 0.000 1.246 657 D CA -0.621 53.340 54.000 -0.065 0.000 0.795 657 D CB 1.101 41.878 40.800 -0.037 0.000 1.369 657 D HN 0.180 nan 8.370 nan 0.000 0.425 658 E N -0.074 120.096 120.200 -0.049 0.000 2.301 658 E HA -0.307 4.043 4.350 -0.000 0.000 0.202 658 E C 1.637 178.213 176.600 -0.040 0.000 1.017 658 E CA 2.017 58.392 56.400 -0.042 0.000 0.831 658 E CB -0.472 29.214 29.700 -0.024 0.000 0.742 658 E HN 0.414 nan 8.360 nan 0.000 0.491 659 S N 1.536 117.213 115.700 -0.038 0.000 2.372 659 S HA -0.367 4.103 4.470 -0.000 0.000 0.227 659 S C 1.175 175.760 174.600 -0.026 0.000 1.044 659 S CA 1.932 60.117 58.200 -0.025 0.000 1.050 659 S CB -0.361 62.828 63.200 -0.018 0.000 0.901 659 S HN 0.438 nan 8.310 nan 0.000 0.447 660 K N -0.772 119.583 120.400 -0.075 0.000 3.467 660 K HA -0.113 4.207 4.320 -0.000 0.000 0.309 660 K C 0.114 176.746 176.600 0.054 0.000 1.350 660 K CA 1.037 57.265 56.287 -0.098 0.000 0.934 660 K CB -1.390 31.110 32.500 -0.001 0.000 1.312 660 K HN 0.525 nan 8.250 nan 0.000 0.461 661 E N 0.272 120.503 120.200 0.051 0.000 2.479 661 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 661 E C 0.261 176.974 176.600 0.188 0.000 1.049 661 E CA 0.356 56.832 56.400 0.128 0.000 0.870 661 E CB 0.280 30.019 29.700 0.066 0.000 0.944 661 E HN 0.317 nan 8.360 nan 0.000 0.492 662 L N 0.164 121.462 121.223 0.125 0.000 2.464 662 L HA 0.418 4.758 4.340 -0.000 0.000 0.266 662 L C -1.537 175.377 176.870 0.073 0.000 0.965 662 L CA -0.587 54.370 54.840 0.196 0.000 0.833 662 L CB 1.313 43.442 42.059 0.116 0.000 1.296 662 L HN -0.303 nan 8.230 nan 0.000 0.405 663 F N 1.780 121.828 119.950 0.163 0.000 2.579 663 F HA 0.646 5.173 4.527 -0.000 0.000 0.324 663 F C -0.310 175.655 175.800 0.276 0.000 1.058 663 F CA -0.577 57.556 58.000 0.222 0.000 0.944 663 F CB 2.125 41.296 39.000 0.285 0.000 1.245 663 F HN 0.495 nan 8.300 nan 0.000 0.477 664 E N 0.163 120.604 120.200 0.403 0.000 2.234 664 E HA 0.656 5.006 4.350 -0.000 0.000 0.266 664 E C -0.819 175.838 176.600 0.095 0.000 0.877 664 E CA -1.211 55.347 56.400 0.263 0.000 0.758 664 E CB 2.035 31.803 29.700 0.113 0.000 1.170 664 E HN 0.752 nan 8.360 nan 0.000 0.415 665 G N 3.133 111.780 108.800 -0.254 0.000 2.356 665 G HA2 0.302 4.262 3.960 -0.000 0.000 0.312 665 G HA3 0.302 4.262 3.960 -0.000 0.000 0.312 665 G C -0.469 174.124 174.900 -0.511 0.000 1.096 665 G CA -0.673 43.856 45.100 -0.951 0.000 0.950 665 G HN 0.369 nan 8.290 nan 0.000 0.428 666 R N 2.002 122.316 120.500 -0.310 0.000 2.297 666 R HA 0.151 4.491 4.340 -0.000 0.000 0.308 666 R C -0.188 176.060 176.300 -0.086 0.000 1.029 666 R CA -0.676 55.327 56.100 -0.160 0.000 0.929 666 R CB 1.171 31.407 30.300 -0.107 0.000 1.046 666 R HN 0.601 nan 8.270 nan 0.000 0.461 667 D N 2.064 122.452 120.400 -0.020 0.000 2.443 667 D HA -0.054 4.586 4.640 -0.000 0.000 0.239 667 D C 0.701 176.933 176.300 -0.113 0.000 1.136 667 D CA 0.487 54.453 54.000 -0.056 0.000 0.879 667 D CB 0.954 41.723 40.800 -0.051 0.000 1.195 667 D HN 0.453 nan 8.370 nan 0.000 0.443 668 R N 1.946 122.349 120.500 -0.162 0.000 2.075 668 R HA -0.031 4.309 4.340 -0.000 0.000 0.226 668 R C 1.583 177.826 176.300 -0.095 0.000 1.114 668 R CA 0.802 56.830 56.100 -0.120 0.000 0.972 668 R CB 0.216 30.438 30.300 -0.131 0.000 0.869 668 R HN 0.579 nan 8.270 nan 0.000 0.437 669 E N -1.018 119.119 120.200 -0.105 0.000 2.478 669 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 669 E C 0.515 177.075 176.600 -0.066 0.000 1.045 669 E CA 1.083 57.435 56.400 -0.079 0.000 0.868 669 E CB 0.712 30.363 29.700 -0.081 0.000 0.885 669 E HN 0.419 nan 8.360 nan 0.000 0.505 670 T N -5.347 109.165 114.554 -0.070 0.000 3.028 670 T HA 0.220 4.570 4.350 -0.000 0.000 0.262 670 T C 1.499 176.164 174.700 -0.057 0.000 0.916 670 T CA 0.201 62.266 62.100 -0.059 0.000 0.873 670 T CB 0.827 69.660 68.868 -0.058 0.000 1.232 670 T HN 0.125 nan 8.240 nan 0.000 0.529 671 G N 3.067 111.829 108.800 -0.064 0.000 2.186 671 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.266 671 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.266 671 G C -0.065 174.797 174.900 -0.064 0.000 0.982 671 G CA 0.623 45.687 45.100 -0.061 0.000 0.670 671 G HN 1.051 nan 8.290 nan 0.000 0.533 672 E N -0.051 120.107 120.200 -0.070 0.000 2.373 672 E HA 0.429 4.779 4.350 -0.000 0.000 0.267 672 E C 0.050 176.583 176.600 -0.111 0.000 1.032 672 E CA -0.783 55.568 56.400 -0.081 0.000 0.889 672 E CB 1.737 31.388 29.700 -0.082 0.000 0.984 672 E HN 0.108 nan 8.360 nan 0.000 0.425 673 V N 4.007 123.853 119.914 -0.114 0.000 2.381 673 V HA -0.036 4.084 4.120 -0.000 0.000 0.257 673 V C 1.156 177.109 176.094 -0.234 0.000 1.057 673 V CA 0.231 62.444 62.300 -0.146 0.000 1.013 673 V CB 0.248 32.019 31.823 -0.087 0.000 1.069 673 V HN 0.691 nan 8.190 nan 0.000 0.484 674 K N 4.167 124.324 120.400 -0.406 0.000 2.262 674 K HA 0.224 4.544 4.320 -0.000 0.000 0.200 674 K C -0.227 175.767 176.600 -1.010 0.000 1.049 674 K CA 0.969 56.784 56.287 -0.785 0.000 0.979 674 K CB 0.204 32.040 32.500 -1.106 0.000 0.773 674 K HN 0.460 nan 8.250 nan 0.000 0.474 675 F N -1.015 118.777 119.950 -0.263 0.000 2.631 675 F HA 0.338 4.865 4.527 -0.000 0.000 0.308 675 F C -0.088 175.748 175.800 0.061 0.000 1.097 675 F CA -1.195 56.732 58.000 -0.123 0.000 0.952 675 F CB 1.743 40.497 39.000 -0.409 0.000 1.307 675 F HN -0.187 nan 8.300 nan 0.000 0.450 676 T N -0.663 114.176 114.554 0.476 0.000 2.916 676 T HA 0.993 5.343 4.350 -0.000 0.000 0.292 676 T C -1.081 173.956 174.700 0.562 0.000 1.064 676 T CA -0.870 61.504 62.100 0.456 0.000 1.011 676 T CB 2.154 71.192 68.868 0.283 0.000 1.152 676 T HN 1.207 nan 8.240 nan 0.000 0.510 677 A N 1.001 124.110 122.820 0.481 0.000 2.589 677 A HA 0.801 5.121 4.320 -0.000 0.000 0.296 677 A C -0.089 177.685 177.584 0.316 0.000 1.062 677 A CA -0.468 51.818 52.037 0.416 0.000 0.686 677 A CB 1.291 20.542 19.000 0.418 0.000 1.282 677 A HN 1.631 nan 8.150 nan 0.000 0.404 678 S N 0.824 116.640 115.700 0.193 0.000 2.745 678 S HA 0.543 5.013 4.470 -0.000 0.000 0.292 678 S C 0.810 175.455 174.600 0.075 0.000 1.133 678 S CA -0.487 57.813 58.200 0.168 0.000 0.998 678 S CB 1.173 64.439 63.200 0.109 0.000 1.087 678 S HN 0.703 nan 8.310 nan 0.000 0.551 679 R N -0.028 120.517 120.500 0.076 0.000 2.148 679 R HA 0.049 4.389 4.340 -0.000 0.000 0.223 679 R C 2.412 178.670 176.300 -0.069 0.000 1.088 679 R CA 1.137 57.217 56.100 -0.032 0.000 0.985 679 R CB -0.813 29.504 30.300 0.028 0.000 0.880 679 R HN 0.791 nan 8.270 nan 0.000 0.451 680 A N 1.279 124.084 122.820 -0.025 0.000 2.019 680 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 680 A C 1.324 178.966 177.584 0.096 0.000 1.164 680 A CA 1.583 53.607 52.037 -0.022 0.000 0.644 680 A CB -0.145 18.836 19.000 -0.033 0.000 0.805 680 A HN 0.195 nan 8.150 nan 0.000 0.449 681 D N -0.463 119.990 120.400 0.088 0.000 2.162 681 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 681 D C 1.496 177.892 176.300 0.160 0.000 0.964 681 D CA 0.738 54.870 54.000 0.220 0.000 0.847 681 D CB -0.234 40.629 40.800 0.104 0.000 0.988 681 D HN 0.293 nan 8.370 nan 0.000 0.480 682 L N 0.957 122.103 121.223 -0.127 0.000 2.395 682 L HA -0.014 4.326 4.340 -0.000 0.000 0.218 682 L C 2.184 178.909 176.870 -0.243 0.000 1.130 682 L CA 0.645 55.280 54.840 -0.341 0.000 0.826 682 L CB -0.441 41.216 42.059 -0.670 0.000 0.941 682 L HN -0.107 nan 8.230 nan 0.000 0.451 683 V N -1.187 118.602 119.914 -0.208 0.000 2.759 683 V HA -0.232 3.888 4.120 -0.000 0.000 0.256 683 V C 2.089 178.003 176.094 -0.299 0.000 1.080 683 V CA 1.263 63.392 62.300 -0.284 0.000 1.101 683 V CB -0.442 31.170 31.823 -0.352 0.000 0.698 683 V HN 0.344 nan 8.190 nan 0.000 0.477 684 F N 0.808 120.743 119.950 -0.024 0.000 2.546 684 F HA 0.136 4.663 4.527 0.000 0.000 0.298 684 F C 2.123 177.931 175.800 0.013 0.000 1.120 684 F CA 1.161 59.196 58.000 0.057 0.000 1.456 684 F CB -0.488 38.642 39.000 0.216 0.000 1.088 684 F HN 0.302 nan 8.300 nan 0.000 0.572 685 G N -1.748 107.075 108.800 0.039 0.000 2.848 685 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.213 685 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.213 685 G C 1.490 176.360 174.900 -0.050 0.000 1.101 685 G CA 0.629 45.718 45.100 -0.018 0.000 0.778 685 G HN 0.356 nan 8.290 nan 0.000 0.536 686 S N -0.194 115.453 115.700 -0.088 0.000 2.499 686 S HA 0.118 4.588 4.470 -0.000 0.000 0.225 686 S C 0.681 175.242 174.600 -0.065 0.000 1.050 686 S CA -0.002 58.146 58.200 -0.085 0.000 0.928 686 S CB -0.150 62.974 63.200 -0.127 0.000 0.803 686 S HN 0.306 nan 8.310 nan 0.000 0.506 687 N N 0.984 119.636 118.700 -0.080 0.000 2.518 687 N HA 0.284 5.024 4.740 -0.000 0.000 0.283 687 N C 0.969 176.460 175.510 -0.032 0.000 1.119 687 N CA 0.272 53.283 53.050 -0.064 0.000 0.983 687 N CB 1.601 40.030 38.487 -0.098 0.000 1.139 687 N HN 0.222 nan 8.380 nan 0.000 0.465 688 S N 1.725 117.414 115.700 -0.018 0.000 2.395 688 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 688 S C 1.712 176.317 174.600 0.008 0.000 1.027 688 S CA 0.555 58.754 58.200 -0.002 0.000 0.965 688 S CB -0.258 62.940 63.200 -0.002 0.000 0.812 688 S HN 0.403 nan 8.310 nan 0.000 0.482 689 V N 2.576 122.493 119.914 0.005 0.000 2.358 689 V HA -0.069 4.051 4.120 -0.000 0.000 0.246 689 V C 2.398 178.517 176.094 0.042 0.000 1.047 689 V CA 1.372 63.683 62.300 0.018 0.000 1.035 689 V CB -0.892 30.940 31.823 0.015 0.000 0.658 689 V HN 0.435 nan 8.190 nan 0.000 0.452 690 L N -0.126 121.120 121.223 0.037 0.000 2.093 690 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 690 L C 2.714 179.679 176.870 0.158 0.000 1.085 690 L CA 1.803 56.706 54.840 0.105 0.000 0.755 690 L CB -0.675 41.370 42.059 -0.023 0.000 0.904 690 L HN 0.304 nan 8.230 nan 0.000 0.435 691 R N 0.887 121.441 120.500 0.089 0.000 2.096 691 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 691 R C 2.276 178.618 176.300 0.070 0.000 1.127 691 R CA 1.474 57.628 56.100 0.090 0.000 0.968 691 R CB -0.204 30.122 30.300 0.043 0.000 0.861 691 R HN 0.296 nan 8.270 nan 0.000 0.440 692 A N 0.192 123.037 122.820 0.041 0.000 1.969 692 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 692 A C 2.175 179.741 177.584 -0.029 0.000 1.169 692 A CA 1.357 53.398 52.037 0.006 0.000 0.635 692 A CB -0.221 18.780 19.000 0.002 0.000 0.810 692 A HN 0.227 nan 8.150 nan 0.000 0.445 693 V N -0.312 119.601 119.914 -0.000 0.000 2.323 693 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 693 V C 2.997 178.987 176.094 -0.173 0.000 1.041 693 V CA 1.696 63.945 62.300 -0.085 0.000 1.025 693 V CB -1.194 30.663 31.823 0.057 0.000 0.656 693 V HN 0.560 nan 8.190 nan 0.000 0.451 694 A N -0.507 122.358 122.820 0.075 0.000 2.019 694 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 694 A C 2.170 179.752 177.584 -0.004 0.000 1.164 694 A CA 1.713 53.850 52.037 0.167 0.000 0.644 694 A CB -0.442 18.849 19.000 0.484 0.000 0.805 694 A HN 0.616 nan 8.150 nan 0.000 0.449 695 E N -0.136 120.049 120.200 -0.026 0.000 2.106 695 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 695 E C 2.098 178.631 176.600 -0.112 0.000 0.984 695 E CA 1.448 57.827 56.400 -0.035 0.000 0.806 695 E CB -0.360 29.328 29.700 -0.019 0.000 0.750 695 E HN 0.641 nan 8.360 nan 0.000 0.458 696 V N -0.722 119.048 119.914 -0.240 0.000 2.380 696 V HA -0.265 3.856 4.120 -0.000 0.000 0.251 696 V C 1.757 177.675 176.094 -0.293 0.000 1.063 696 V CA 1.613 63.722 62.300 -0.318 0.000 1.055 696 V CB -0.963 30.552 31.823 -0.514 0.000 0.657 696 V HN 0.198 nan 8.190 nan 0.000 0.455 697 Y N 0.840 120.962 120.300 -0.297 0.000 2.511 697 Y HA 0.603 5.153 4.550 -0.000 0.000 0.279 697 Y C 2.447 178.175 175.900 -0.288 0.000 1.157 697 Y CA -0.107 57.703 58.100 -0.484 0.000 1.300 697 Y CB -0.620 37.015 38.460 -1.375 0.000 1.052 697 Y HN 0.332 nan 8.280 nan 0.000 0.529 698 A N -0.782 122.032 122.820 -0.010 0.000 2.220 698 A HA 0.123 4.443 4.320 -0.000 0.000 0.211 698 A C 1.129 178.750 177.584 0.061 0.000 1.176 698 A CA -0.080 52.001 52.037 0.073 0.000 0.834 698 A CB -0.466 18.595 19.000 0.101 0.000 0.868 698 A HN 0.154 nan 8.150 nan 0.000 0.488 699 S N 1.587 117.312 115.700 0.041 0.000 2.549 699 S HA 0.198 4.668 4.470 -0.000 0.000 0.286 699 S C 1.530 176.176 174.600 0.076 0.000 1.314 699 S CA 0.144 58.374 58.200 0.050 0.000 1.062 699 S CB 1.084 64.307 63.200 0.039 0.000 0.865 699 S HN 0.695 nan 8.310 nan 0.000 0.498 700 S N 2.558 118.304 115.700 0.076 0.000 2.404 700 S HA -0.291 4.179 4.470 -0.000 0.000 0.230 700 S C 1.360 176.026 174.600 0.110 0.000 1.046 700 S CA 1.576 59.831 58.200 0.091 0.000 1.135 700 S CB -0.994 62.248 63.200 0.069 0.000 1.056 700 S HN 0.926 nan 8.310 nan 0.000 0.426 701 D N 2.329 122.781 120.400 0.087 0.000 2.387 701 D HA 0.099 4.739 4.640 -0.000 0.000 0.257 701 D C 1.043 177.411 176.300 0.114 0.000 1.198 701 D CA 0.751 54.806 54.000 0.092 0.000 0.945 701 D CB -0.278 40.561 40.800 0.065 0.000 0.907 701 D HN 0.611 nan 8.370 nan 0.000 0.518 702 A N -0.509 122.393 122.820 0.136 0.000 2.348 702 A HA -0.028 4.292 4.320 -0.000 0.000 0.224 702 A C 1.820 179.534 177.584 0.217 0.000 1.227 702 A CA -0.296 51.832 52.037 0.151 0.000 0.885 702 A CB -0.586 18.481 19.000 0.111 0.000 0.933 702 A HN 0.303 nan 8.150 nan 0.000 0.506 703 H N 0.433 119.589 119.070 0.143 0.000 2.421 703 H HA -0.097 4.459 4.556 0.000 0.000 0.298 703 H C 1.682 177.120 175.328 0.184 0.000 1.087 703 H CA 2.048 58.202 56.048 0.176 0.000 1.330 703 H CB 0.330 30.165 29.762 0.122 0.000 1.388 703 H HN 0.629 nan 8.280 nan 0.000 0.526 704 E N 0.086 120.456 120.200 0.283 0.000 2.021 704 E HA -0.073 4.277 4.350 -0.000 0.000 0.189 704 E C 2.390 179.083 176.600 0.155 0.000 0.980 704 E CA 0.290 56.809 56.400 0.198 0.000 0.803 704 E CB 0.145 29.928 29.700 0.137 0.000 0.766 704 E HN 0.010 nan 8.360 nan 0.000 0.449 705 K N 0.326 120.826 120.400 0.167 0.000 2.127 705 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 705 K C 2.053 178.772 176.600 0.199 0.000 1.047 705 K CA 1.179 57.572 56.287 0.178 0.000 0.927 705 K CB -0.481 32.136 32.500 0.195 0.000 0.716 705 K HN 0.152 nan 8.250 nan 0.000 0.450 706 F N 1.153 121.138 119.950 0.058 0.000 2.113 706 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 706 F C 2.041 177.772 175.800 -0.115 0.000 1.103 706 F CA 1.062 58.949 58.000 -0.188 0.000 1.248 706 F CB -0.671 38.134 39.000 -0.324 0.000 0.999 706 F HN -0.232 nan 8.300 nan 0.000 0.475 707 V N 1.421 121.112 119.914 -0.372 0.000 2.231 707 V HA -0.380 3.740 4.120 -0.000 0.000 0.250 707 V C 2.705 178.688 176.094 -0.185 0.000 1.058 707 V CA 2.393 64.502 62.300 -0.317 0.000 1.022 707 V CB -0.900 30.914 31.823 -0.014 0.000 0.640 707 V HN 0.286 nan 8.190 nan 0.000 0.445 708 K N -0.132 120.227 120.400 -0.069 0.000 2.001 708 K HA -0.251 4.069 4.320 -0.000 0.000 0.214 708 K C 1.968 178.539 176.600 -0.047 0.000 1.050 708 K CA 2.334 58.607 56.287 -0.024 0.000 0.934 708 K CB -0.779 31.738 32.500 0.029 0.000 0.718 708 K HN 0.509 nan 8.250 nan 0.000 0.443 709 D N -0.095 120.281 120.400 -0.039 0.000 2.133 709 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 709 D C 1.720 177.952 176.300 -0.113 0.000 0.997 709 D CA 0.821 54.810 54.000 -0.017 0.000 0.840 709 D CB -0.413 40.453 40.800 0.109 0.000 0.947 709 D HN 0.175 nan 8.370 nan 0.000 0.452 710 F N 1.441 121.123 119.950 -0.446 0.000 2.069 710 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 710 F C 2.216 177.908 175.800 -0.180 0.000 1.113 710 F CA 1.127 58.859 58.000 -0.446 0.000 1.214 710 F CB -0.474 37.998 39.000 -0.879 0.000 0.978 710 F HN -0.190 nan 8.300 nan 0.000 0.474 711 V N 0.670 120.453 119.914 -0.218 0.000 2.407 711 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 711 V C 2.746 178.781 176.094 -0.098 0.000 1.055 711 V CA 1.773 63.975 62.300 -0.163 0.000 1.049 711 V CB -1.681 30.120 31.823 -0.036 0.000 0.662 711 V HN 0.518 nan 8.190 nan 0.000 0.455 712 A N -0.008 122.765 122.820 -0.078 0.000 1.902 712 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 712 A C 2.407 179.957 177.584 -0.057 0.000 1.181 712 A CA 2.039 54.054 52.037 -0.038 0.000 0.623 712 A CB -0.734 18.259 19.000 -0.012 0.000 0.818 712 A HN 0.564 nan 8.150 nan 0.000 0.443 713 A N -1.409 121.357 122.820 -0.091 0.000 1.929 713 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 713 A C 2.079 179.603 177.584 -0.100 0.000 1.176 713 A CA 1.153 53.142 52.037 -0.080 0.000 0.628 713 A CB -0.849 18.118 19.000 -0.055 0.000 0.816 713 A HN 0.848 nan 8.150 nan 0.000 0.444 714 W N 0.710 121.757 121.300 -0.422 0.000 2.332 714 W HA -0.206 4.454 4.660 0.000 0.000 0.321 714 W C 1.775 178.171 176.519 -0.204 0.000 1.219 714 W CA 2.263 59.380 57.345 -0.379 0.000 1.277 714 W CB -0.368 28.746 29.460 -0.576 0.000 1.161 714 W HN 0.193 nan 8.180 nan 0.000 0.476 715 V N 1.620 121.506 119.914 -0.047 0.000 2.295 715 V HA -0.340 3.780 4.120 -0.000 0.000 0.246 715 V C 2.581 178.553 176.094 -0.203 0.000 1.049 715 V CA 2.490 64.721 62.300 -0.116 0.000 1.024 715 V CB -1.046 30.782 31.823 0.008 0.000 0.648 715 V HN 0.171 nan 8.190 nan 0.000 0.447 716 K N -0.183 120.119 120.400 -0.163 0.000 2.089 716 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 716 K C 2.023 178.450 176.600 -0.288 0.000 1.048 716 K CA 2.089 58.263 56.287 -0.189 0.000 0.926 716 K CB -0.266 32.157 32.500 -0.128 0.000 0.714 716 K HN 0.342 nan 8.250 nan 0.000 0.448 717 V N 1.239 120.954 119.914 -0.331 0.000 2.358 717 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 717 V C 2.452 178.237 176.094 -0.516 0.000 1.047 717 V CA 1.522 63.560 62.300 -0.437 0.000 1.035 717 V CB -0.338 31.205 31.823 -0.467 0.000 0.658 717 V HN 0.415 nan 8.190 nan 0.000 0.452 718 M N 0.333 119.608 119.600 -0.542 0.000 2.202 718 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 718 M C 1.320 177.402 176.300 -0.364 0.000 1.063 718 M CA 1.532 56.547 55.300 -0.475 0.000 1.097 718 M CB -1.190 31.156 32.600 -0.423 0.000 1.382 718 M HN 0.403 nan 8.290 nan 0.000 0.413 719 N N -0.255 118.231 118.700 -0.357 0.000 2.204 719 N HA 0.210 4.950 4.740 -0.000 0.000 0.219 719 N C 1.482 176.715 175.510 -0.463 0.000 1.151 719 N CA 0.051 52.897 53.050 -0.341 0.000 0.867 719 N CB 0.281 38.616 38.487 -0.253 0.000 1.043 719 N HN 0.327 nan 8.380 nan 0.000 0.516 720 L N 0.769 121.627 121.223 -0.609 0.000 2.127 720 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 720 L C 1.373 177.559 176.870 -1.140 0.000 1.089 720 L CA 1.379 55.661 54.840 -0.930 0.000 0.757 720 L CB -0.171 41.045 42.059 -1.405 0.000 0.899 720 L HN 0.130 nan 8.230 nan 0.000 0.434 721 D N -1.858 117.987 120.400 -0.926 0.000 2.328 721 D HA -0.079 4.561 4.640 -0.000 0.000 0.221 721 D C 1.130 176.778 176.300 -1.086 0.000 1.072 721 D CA -0.005 53.397 54.000 -0.997 0.000 0.850 721 D CB -0.084 40.528 40.800 -0.314 0.000 0.922 721 D HN -0.059 nan 8.370 nan 0.000 0.516 722 R N 0.834 120.878 120.500 -0.761 0.000 4.779 722 R HA 0.147 4.487 4.340 -0.000 0.000 0.217 722 R C 0.157 176.252 176.300 -0.342 0.000 1.934 722 R CA -0.454 55.382 56.100 -0.439 0.000 1.623 722 R CB -1.354 28.767 30.300 -0.299 0.000 1.364 722 R HN 0.223 nan 8.270 nan 0.000 0.799 723 F N 0.485 120.412 119.950 -0.040 0.000 2.307 723 F HA -0.172 4.355 4.527 0.000 0.000 0.301 723 F C 1.782 177.566 175.800 -0.026 0.000 1.076 723 F CA 0.779 58.766 58.000 -0.022 0.000 1.383 723 F CB -0.441 38.562 39.000 0.006 0.000 1.055 723 F HN 0.213 nan 8.300 nan 0.000 0.526 724 D N -0.152 120.303 120.400 0.092 0.000 2.368 724 D HA -0.097 4.543 4.640 -0.000 0.000 0.250 724 D C 1.278 177.578 176.300 0.002 0.000 1.142 724 D CA 0.620 54.646 54.000 0.043 0.000 0.925 724 D CB -0.167 40.642 40.800 0.014 0.000 0.896 724 D HN 0.283 nan 8.370 nan 0.000 0.525 725 L N -1.024 120.196 121.223 -0.004 0.000 3.327 725 L HA 0.386 4.726 4.340 -0.000 0.000 0.299 725 L C 0.255 177.116 176.870 -0.016 0.000 1.201 725 L CA -0.123 54.697 54.840 -0.033 0.000 1.059 725 L CB 0.407 42.419 42.059 -0.079 0.000 1.488 725 L HN 0.003 nan 8.230 nan 0.000 0.609 726 L N 0.000 121.232 121.223 0.015 0.000 2.949 726 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 726 L CA 0.000 54.852 54.840 0.020 0.000 0.813 726 L CB 0.000 42.090 42.059 0.052 0.000 0.961 726 L HN 0.000 nan 8.230 nan 0.000 0.502