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_E 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 0.006 0.000 1.165 432 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 432 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 433 I N -2.039 118.555 120.570 0.041 0.000 3.673 433 I HA 0.100 4.270 4.170 -0.000 0.000 0.281 433 I C 0.386 176.579 176.117 0.128 0.000 1.182 433 I CA 0.114 61.455 61.300 0.069 0.000 1.391 433 I CB 0.721 38.768 38.000 0.078 0.000 1.383 433 I HN 0.143 nan 8.210 nan 0.000 0.456 434 W N 3.042 124.315 121.300 -0.045 0.000 2.516 434 W HA 0.473 5.133 4.660 -0.000 0.000 0.343 434 W C -1.091 175.403 176.519 -0.041 0.000 1.094 434 W CA -0.109 57.211 57.345 -0.043 0.000 1.250 434 W CB 1.752 31.177 29.460 -0.058 0.000 1.308 434 W HN -0.059 nan 8.180 nan 0.000 0.588 435 Q N 3.488 122.803 119.800 -0.809 0.000 2.274 435 Q HA 0.178 4.518 4.340 -0.000 0.000 0.268 435 Q C -1.304 174.285 176.000 -0.684 0.000 1.015 435 Q CA -0.415 55.077 55.803 -0.518 0.000 0.775 435 Q CB 2.032 30.562 28.738 -0.346 0.000 1.256 435 Q HN 0.448 nan 8.270 nan 0.000 0.442 436 D N 4.691 124.942 120.400 -0.249 0.000 2.295 436 D HA 0.303 4.943 4.640 -0.000 0.000 0.248 436 D C -1.914 174.372 176.300 -0.023 0.000 1.154 436 D CA -1.035 52.949 54.000 -0.027 0.000 0.857 436 D CB 1.282 42.215 40.800 0.222 0.000 1.117 436 D HN 0.229 nan 8.370 nan 0.000 0.468 437 P HA 0.353 nan 4.420 nan 0.000 0.276 437 P C -0.811 176.497 177.300 0.014 0.000 1.261 437 P CA -0.631 62.451 63.100 -0.031 0.000 0.800 437 P CB 1.439 33.108 31.700 -0.052 0.000 1.066 438 L N 0.566 121.793 121.223 0.008 0.000 2.472 438 L HA 0.415 4.755 4.340 -0.000 0.000 0.260 438 L C -2.241 174.632 176.870 0.005 0.000 0.963 438 L CA -1.811 53.038 54.840 0.015 0.000 0.829 438 L CB 1.441 43.517 42.059 0.029 0.000 1.348 438 L HN 0.344 nan 8.230 nan 0.000 0.408 439 P HA 0.177 nan 4.420 nan 0.000 0.273 439 P C -0.608 176.694 177.300 0.003 0.000 1.250 439 P CA -0.551 62.549 63.100 0.001 0.000 0.793 439 P CB 0.810 32.512 31.700 0.003 0.000 1.011 440 Q N 0.603 120.401 119.800 -0.003 0.000 2.417 440 Q HA 0.227 4.567 4.340 -0.000 0.000 0.241 440 Q C -1.885 174.117 176.000 0.003 0.000 1.008 440 Q CA -1.371 54.430 55.803 -0.003 0.000 0.901 440 Q CB -0.710 28.021 28.738 -0.012 0.000 1.259 440 Q HN 0.390 nan 8.270 nan 0.000 0.489 441 P HA 0.069 nan 4.420 nan 0.000 0.271 441 P C 0.086 177.381 177.300 -0.008 0.000 1.220 441 P CA 0.211 63.327 63.100 0.027 0.000 0.768 441 P CB 0.249 31.968 31.700 0.032 0.000 0.848 442 I N -1.154 119.395 120.570 -0.035 0.000 4.082 442 I HA 0.320 4.490 4.170 -0.000 0.000 0.337 442 I C 0.052 175.980 176.117 -0.315 0.000 1.352 442 I CA -0.331 60.868 61.300 -0.169 0.000 1.097 442 I CB -0.378 37.477 38.000 -0.241 0.000 1.048 442 I HN 0.037 nan 8.210 nan 0.000 0.393 443 Y N 1.122 121.425 120.300 0.004 0.000 2.453 443 Y HA 0.466 5.016 4.550 -0.000 0.000 0.326 443 Y C 0.433 176.339 175.900 0.010 0.000 1.186 443 Y CA -0.765 57.342 58.100 0.010 0.000 1.200 443 Y CB 1.208 39.678 38.460 0.017 0.000 1.247 443 Y HN 0.013 nan 8.280 nan 0.000 0.482 444 N N 2.146 120.959 118.700 0.188 0.000 2.673 444 N HA 0.212 4.952 4.740 -0.000 0.000 0.265 444 N C -2.976 172.598 175.510 0.107 0.000 1.709 444 N CA -1.325 51.790 53.050 0.109 0.000 0.792 444 N CB 0.588 39.111 38.487 0.059 0.000 1.286 444 N HN 0.327 nan 8.380 nan 0.000 0.506 445 P HA 0.004 nan 4.420 nan 0.000 0.261 445 P C 0.036 177.387 177.300 0.085 0.000 1.183 445 P CA 0.374 63.536 63.100 0.104 0.000 0.761 445 P CB 0.795 32.562 31.700 0.111 0.000 0.785 446 T N 2.312 116.910 114.554 0.073 0.000 2.813 446 T HA 0.008 4.358 4.350 -0.000 0.000 0.297 446 T C 1.648 176.390 174.700 0.070 0.000 1.036 446 T CA -0.282 61.854 62.100 0.060 0.000 1.044 446 T CB 0.533 69.430 68.868 0.048 0.000 0.993 446 T HN 0.395 nan 8.240 nan 0.000 0.535 447 E N 0.655 120.892 120.200 0.062 0.000 2.097 447 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 447 E C 2.125 178.761 176.600 0.060 0.000 1.000 447 E CA 1.058 57.499 56.400 0.069 0.000 0.804 447 E CB -0.063 29.669 29.700 0.053 0.000 0.740 447 E HN 0.431 nan 8.360 nan 0.000 0.454 448 Q N 1.129 120.955 119.800 0.043 0.000 2.079 448 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 448 Q C 1.549 177.572 176.000 0.037 0.000 0.974 448 Q CA 1.521 57.343 55.803 0.032 0.000 0.840 448 Q CB -0.113 28.636 28.738 0.019 0.000 0.898 448 Q HN 0.186 nan 8.270 nan 0.000 0.430 449 D N -0.272 120.155 120.400 0.046 0.000 2.133 449 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 449 D C 1.804 178.131 176.300 0.046 0.000 0.997 449 D CA 1.315 55.343 54.000 0.047 0.000 0.840 449 D CB -0.129 40.705 40.800 0.057 0.000 0.947 449 D HN 0.357 nan 8.370 nan 0.000 0.452 450 I N 0.305 120.914 120.570 0.064 0.000 2.353 450 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 450 I C 2.302 178.434 176.117 0.026 0.000 1.119 450 I CA 0.396 61.729 61.300 0.055 0.000 1.417 450 I CB 0.032 38.114 38.000 0.137 0.000 1.078 450 I HN -0.059 nan 8.210 nan 0.000 0.421 451 I N 0.576 121.175 120.570 0.049 0.000 2.226 451 I HA -0.315 3.854 4.170 -0.000 0.000 0.245 451 I C 2.048 178.209 176.117 0.074 0.000 1.100 451 I CA 1.388 62.721 61.300 0.054 0.000 1.374 451 I CB -0.397 37.630 38.000 0.046 0.000 1.057 451 I HN 0.211 nan 8.210 nan 0.000 0.413 452 D N 0.676 121.112 120.400 0.060 0.000 2.097 452 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 452 D C 2.350 178.725 176.300 0.125 0.000 0.989 452 D CA 1.312 55.365 54.000 0.089 0.000 0.827 452 D CB -0.293 40.536 40.800 0.048 0.000 0.966 452 D HN 0.269 nan 8.370 nan 0.000 0.456 453 L N 0.484 121.737 121.223 0.050 0.000 2.046 453 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 453 L C 2.446 179.309 176.870 -0.012 0.000 1.077 453 L CA 1.104 55.947 54.840 0.005 0.000 0.747 453 L CB -0.293 41.739 42.059 -0.046 0.000 0.896 453 L HN -0.053 nan 8.230 nan 0.000 0.432 454 K N -0.335 120.056 120.400 -0.015 0.000 2.113 454 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 454 K C 1.973 178.587 176.600 0.024 0.000 1.047 454 K CA 1.847 58.119 56.287 -0.025 0.000 0.928 454 K CB -0.225 32.271 32.500 -0.007 0.000 0.716 454 K HN 0.192 nan 8.250 nan 0.000 0.446 455 F N 0.036 119.962 119.950 -0.041 0.000 2.234 455 F HA 0.040 4.567 4.527 -0.000 0.000 0.296 455 F C 1.822 177.605 175.800 -0.029 0.000 1.089 455 F CA 1.074 59.057 58.000 -0.029 0.000 1.343 455 F CB -0.231 38.758 39.000 -0.019 0.000 1.040 455 F HN 0.004 nan 8.300 nan 0.000 0.498 456 A N 0.667 123.474 122.820 -0.022 0.000 1.969 456 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 456 A C 2.225 179.706 177.584 -0.173 0.000 1.169 456 A CA 1.633 53.594 52.037 -0.127 0.000 0.635 456 A CB -1.104 17.901 19.000 0.010 0.000 0.810 456 A HN 0.512 nan 8.150 nan 0.000 0.445 457 I N -0.350 120.142 120.570 -0.131 0.000 2.252 457 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 457 I C 2.854 178.879 176.117 -0.154 0.000 1.102 457 I CA 1.062 62.290 61.300 -0.121 0.000 1.385 457 I CB -0.203 37.738 38.000 -0.099 0.000 1.064 457 I HN 0.332 nan 8.210 nan 0.000 0.414 458 A N -0.491 122.214 122.820 -0.192 0.000 2.067 458 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 458 A C 1.723 179.148 177.584 -0.265 0.000 1.158 458 A CA 1.830 53.750 52.037 -0.195 0.000 0.661 458 A CB -0.418 18.486 19.000 -0.160 0.000 0.801 458 A HN 0.405 nan 8.150 nan 0.000 0.452 459 D N -1.066 119.092 120.400 -0.403 0.000 2.368 459 D HA 0.048 4.688 4.640 -0.000 0.000 0.218 459 D C 1.635 177.799 176.300 -0.227 0.000 1.112 459 D CA 0.745 54.511 54.000 -0.390 0.000 0.834 459 D CB 0.119 40.502 40.800 -0.695 0.000 0.953 459 D HN 0.392 nan 8.370 nan 0.000 0.505 460 S N -1.716 113.879 115.700 -0.175 0.000 2.558 460 S HA 0.273 4.743 4.470 -0.000 0.000 0.217 460 S C 1.903 176.454 174.600 -0.081 0.000 0.975 460 S CA 0.447 58.578 58.200 -0.115 0.000 0.912 460 S CB 0.293 63.434 63.200 -0.098 0.000 0.776 460 S HN 0.291 nan 8.310 nan 0.000 0.526 461 G N 1.059 109.811 108.800 -0.080 0.000 2.241 461 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 461 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 461 G C 0.012 174.883 174.900 -0.047 0.000 0.998 461 G CA 0.109 45.175 45.100 -0.057 0.000 0.621 461 G HN 0.533 nan 8.290 nan 0.000 0.519 462 L N 2.644 123.837 121.223 -0.050 0.000 2.455 462 L HA 0.405 4.745 4.340 -0.000 0.000 0.272 462 L C 1.548 178.396 176.870 -0.038 0.000 1.174 462 L CA 0.238 55.056 54.840 -0.038 0.000 0.869 462 L CB 0.837 42.876 42.059 -0.034 0.000 1.130 462 L HN 0.505 nan 8.230 nan 0.000 0.474 463 S N 2.048 117.731 115.700 -0.029 0.000 2.600 463 S HA 0.140 4.610 4.470 -0.000 0.000 0.265 463 S C 1.318 175.900 174.600 -0.030 0.000 1.325 463 S CA -0.971 57.211 58.200 -0.030 0.000 1.002 463 S CB 1.456 64.641 63.200 -0.025 0.000 0.921 463 S HN 0.346 nan 8.310 nan 0.000 0.554 464 V N 2.151 122.041 119.914 -0.038 0.000 2.250 464 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 464 V C 2.828 178.903 176.094 -0.032 0.000 1.060 464 V CA 2.690 64.962 62.300 -0.046 0.000 1.030 464 V CB -1.512 30.273 31.823 -0.063 0.000 0.643 464 V HN 0.999 nan 8.190 nan 0.000 0.445 465 S N -1.126 114.556 115.700 -0.029 0.000 2.400 465 S HA -0.255 4.215 4.470 -0.000 0.000 0.232 465 S C 1.918 176.527 174.600 0.016 0.000 1.025 465 S CA 1.758 59.949 58.200 -0.015 0.000 0.993 465 S CB -0.293 62.895 63.200 -0.021 0.000 0.808 465 S HN 0.703 nan 8.310 nan 0.000 0.478 466 E N 0.538 120.744 120.200 0.010 0.000 2.122 466 E HA 0.065 4.415 4.350 -0.000 0.000 0.190 466 E C 1.960 178.587 176.600 0.044 0.000 0.977 466 E CA 0.406 56.821 56.400 0.025 0.000 0.820 466 E CB -0.109 29.594 29.700 0.006 0.000 0.770 466 E HN 0.389 nan 8.360 nan 0.000 0.462 467 L N 0.374 121.615 121.223 0.031 0.000 2.079 467 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 467 L C 2.307 179.251 176.870 0.123 0.000 1.081 467 L CA 0.751 55.620 54.840 0.048 0.000 0.752 467 L CB -0.239 41.827 42.059 0.012 0.000 0.896 467 L HN 0.068 nan 8.230 nan 0.000 0.433 468 V N -1.479 118.510 119.914 0.125 0.000 2.535 468 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 468 V C 2.446 178.759 176.094 0.365 0.000 1.045 468 V CA 1.652 64.097 62.300 0.240 0.000 1.058 468 V CB 0.137 32.011 31.823 0.086 0.000 0.689 468 V HN 0.359 nan 8.190 nan 0.000 0.461 469 S N -0.193 115.648 115.700 0.236 0.000 2.368 469 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 469 S C 2.001 176.752 174.600 0.251 0.000 1.029 469 S CA 1.495 59.848 58.200 0.255 0.000 0.988 469 S CB -0.272 63.024 63.200 0.160 0.000 0.838 469 S HN 0.361 nan 8.310 nan 0.000 0.462 470 V N 1.822 121.840 119.914 0.173 0.000 2.427 470 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 470 V C 2.390 178.554 176.094 0.117 0.000 1.051 470 V CA 1.781 64.151 62.300 0.117 0.000 1.048 470 V CB -0.832 31.030 31.823 0.065 0.000 0.666 470 V HN 0.500 nan 8.190 nan 0.000 0.456 471 A N -0.874 122.056 122.820 0.182 0.000 1.968 471 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 471 A C 2.155 179.764 177.584 0.043 0.000 1.169 471 A CA 1.499 53.615 52.037 0.132 0.000 0.638 471 A CB -0.767 18.397 19.000 0.274 0.000 0.812 471 A HN 0.823 nan 8.150 nan 0.000 0.446 472 W N 0.711 122.048 121.300 0.060 0.000 2.407 472 W HA -0.069 4.591 4.660 -0.000 0.000 0.305 472 W C 2.261 178.779 176.519 -0.002 0.000 1.196 472 W CA 1.598 58.932 57.345 -0.019 0.000 1.311 472 W CB -0.326 29.220 29.460 0.144 0.000 1.135 472 W HN 0.399 nan 8.180 nan 0.000 0.514 473 A N 0.089 123.021 122.820 0.186 0.000 1.978 473 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 473 A C 2.110 179.668 177.584 -0.043 0.000 1.170 473 A CA 2.286 54.393 52.037 0.116 0.000 0.636 473 A CB -1.117 17.968 19.000 0.143 0.000 0.810 473 A HN 0.318 nan 8.150 nan 0.000 0.448 474 S N -0.885 114.762 115.700 -0.089 0.000 2.377 474 S HA 0.136 4.606 4.470 -0.000 0.000 0.223 474 S C 2.075 176.549 174.600 -0.211 0.000 1.030 474 S CA 1.265 59.390 58.200 -0.124 0.000 0.970 474 S CB -0.328 62.813 63.200 -0.098 0.000 0.830 474 S HN 0.759 nan 8.310 nan 0.000 0.473 475 A N 0.973 123.568 122.820 -0.375 0.000 1.975 475 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 475 A C 2.186 179.468 177.584 -0.505 0.000 1.170 475 A CA 1.391 53.147 52.037 -0.468 0.000 0.656 475 A CB -0.705 17.900 19.000 -0.659 0.000 0.821 475 A HN 0.719 nan 8.150 nan 0.000 0.449 476 S N -0.046 115.243 115.700 -0.685 0.000 2.603 476 S HA -0.066 4.404 4.470 -0.000 0.000 0.220 476 S C 1.460 175.950 174.600 -0.184 0.000 0.967 476 S CA 1.165 58.947 58.200 -0.696 0.000 0.920 476 S CB -1.074 61.488 63.200 -1.064 0.000 0.773 476 S HN 0.651 nan 8.310 nan 0.000 0.529 477 T N -0.891 113.632 114.554 -0.051 0.000 3.163 477 T HA 0.181 4.531 4.350 -0.000 0.000 0.260 477 T C 0.227 175.008 174.700 0.135 0.000 1.156 477 T CA -0.414 61.758 62.100 0.121 0.000 1.072 477 T CB -0.861 68.133 68.868 0.209 0.000 0.937 477 T HN 0.480 nan 8.240 nan 0.000 0.528 478 F N 2.165 122.078 119.950 -0.063 0.000 2.406 478 F HA 0.569 5.096 4.527 -0.000 0.000 0.327 478 F C 0.314 176.110 175.800 -0.007 0.000 1.153 478 F CA -1.112 56.868 58.000 -0.033 0.000 1.218 478 F CB 0.732 39.675 39.000 -0.094 0.000 1.215 478 F HN -0.150 nan 8.300 nan 0.000 0.570 479 R N 2.839 122.876 120.500 -0.771 0.000 2.510 479 R HA 0.330 4.670 4.340 -0.000 0.000 0.287 479 R C -0.462 175.349 176.300 -0.814 0.000 1.084 479 R CA -0.837 54.974 56.100 -0.482 0.000 0.934 479 R CB 1.697 31.843 30.300 -0.257 0.000 1.201 479 R HN 0.945 nan 8.270 nan 0.000 0.431 480 G N 0.380 109.005 108.800 -0.292 0.000 2.544 480 G HA2 0.376 4.336 3.960 -0.000 0.000 0.242 480 G HA3 0.376 4.336 3.960 -0.000 0.000 0.242 480 G C 0.974 175.814 174.900 -0.101 0.000 1.247 480 G CA 0.688 45.741 45.100 -0.078 0.000 0.840 480 G HN 0.772 nan 8.290 nan 0.000 0.578 481 G N 1.853 110.624 108.800 -0.048 0.000 4.655 481 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.220 481 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.220 481 G C 1.259 176.105 174.900 -0.091 0.000 1.403 481 G CA 1.124 46.192 45.100 -0.053 0.000 0.931 481 G HN 0.795 nan 8.290 nan 0.000 0.654 482 D N 0.622 120.945 120.400 -0.130 0.000 2.106 482 D HA -0.018 4.622 4.640 -0.000 0.000 0.191 482 D C 1.638 177.846 176.300 -0.153 0.000 0.997 482 D CA 2.022 55.941 54.000 -0.135 0.000 0.834 482 D CB -0.174 40.524 40.800 -0.170 0.000 0.956 482 D HN 0.600 nan 8.370 nan 0.000 0.448 483 K N -1.387 118.841 120.400 -0.288 0.000 3.281 483 K HA -0.173 4.147 4.320 -0.000 0.000 0.295 483 K C -0.495 176.037 176.600 -0.114 0.000 1.233 483 K CA 0.454 56.610 56.287 -0.219 0.000 0.866 483 K CB -1.006 31.484 32.500 -0.016 0.000 1.265 483 K HN 0.220 nan 8.250 nan 0.000 0.482 484 R N -0.110 120.255 120.500 -0.225 0.000 2.532 484 R HA 0.622 4.962 4.340 -0.000 0.000 0.272 484 R C 0.862 177.129 176.300 -0.055 0.000 1.032 484 R CA 0.112 56.163 56.100 -0.081 0.000 1.089 484 R CB 1.280 31.507 30.300 -0.122 0.000 1.098 484 R HN 0.354 nan 8.270 nan 0.000 0.526 485 G N -0.259 108.626 108.800 0.141 0.000 2.685 485 G HA2 0.230 4.190 3.960 -0.000 0.000 0.387 485 G HA3 0.230 4.190 3.960 -0.000 0.000 0.387 485 G C -0.161 174.897 174.900 0.264 0.000 1.324 485 G CA -0.503 44.732 45.100 0.226 0.000 0.878 485 G HN 1.113 nan 8.290 nan 0.000 0.527 486 G N -2.719 106.189 108.800 0.179 0.000 2.462 486 G HA2 0.522 4.482 3.960 -0.000 0.000 0.685 486 G HA3 0.522 4.482 3.960 -0.000 0.000 0.685 486 G C 0.807 175.688 174.900 -0.032 0.000 1.295 486 G CA 0.923 46.056 45.100 0.056 0.000 0.941 486 G HN 2.414 nan 8.290 nan 0.000 0.554 487 A N -0.376 122.373 122.820 -0.118 0.000 2.123 487 A HA 0.327 4.647 4.320 -0.000 0.000 0.214 487 A C 1.213 178.752 177.584 -0.074 0.000 1.152 487 A CA 1.404 53.372 52.037 -0.115 0.000 0.728 487 A CB -0.271 18.637 19.000 -0.153 0.000 0.814 487 A HN 1.022 nan 8.150 nan 0.000 0.464 488 N N 0.131 118.793 118.700 -0.064 0.000 2.483 488 N HA 0.328 5.068 4.740 -0.000 0.000 0.264 488 N C 1.093 176.597 175.510 -0.010 0.000 1.197 488 N CA 1.525 54.552 53.050 -0.037 0.000 0.927 488 N CB 0.598 39.063 38.487 -0.036 0.000 1.065 488 N HN 0.569 nan 8.380 nan 0.000 0.461 489 G N 2.384 111.174 108.800 -0.017 0.000 2.232 489 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.226 489 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.226 489 G C 0.463 175.328 174.900 -0.057 0.000 0.996 489 G CA 0.331 45.416 45.100 -0.025 0.000 0.626 489 G HN 1.585 nan 8.290 nan 0.000 0.509 490 A N -0.521 122.261 122.820 -0.062 0.000 2.748 490 A HA -0.286 4.034 4.320 -0.000 0.000 0.297 490 A C 1.626 179.137 177.584 -0.123 0.000 1.508 490 A CA 2.366 54.355 52.037 -0.080 0.000 0.799 490 A CB -1.667 17.297 19.000 -0.060 0.000 1.011 490 A HN 1.098 nan 8.150 nan 0.000 0.500 491 R N -1.196 119.207 120.500 -0.162 0.000 2.237 491 R HA -0.033 4.307 4.340 -0.000 0.000 0.219 491 R C 1.987 178.112 176.300 -0.292 0.000 1.080 491 R CA 1.141 57.079 56.100 -0.270 0.000 0.995 491 R CB -0.322 29.723 30.300 -0.426 0.000 0.875 491 R HN 0.710 nan 8.270 nan 0.000 0.462 492 L N 0.936 122.027 121.223 -0.220 0.000 2.189 492 L HA -0.173 4.167 4.340 -0.000 0.000 0.214 492 L C 2.030 178.787 176.870 -0.189 0.000 1.097 492 L CA 1.890 56.604 54.840 -0.211 0.000 0.764 492 L CB -0.401 41.582 42.059 -0.127 0.000 0.900 492 L HN 0.119 nan 8.230 nan 0.000 0.436 493 A N -1.271 121.455 122.820 -0.157 0.000 2.123 493 A HA 0.206 4.526 4.320 -0.000 0.000 0.214 493 A C 1.248 178.749 177.584 -0.138 0.000 1.152 493 A CA 0.291 52.256 52.037 -0.121 0.000 0.728 493 A CB -0.341 18.606 19.000 -0.089 0.000 0.814 493 A HN 0.398 nan 8.150 nan 0.000 0.464 494 L N -1.174 119.936 121.223 -0.188 0.000 2.472 494 L HA 0.463 4.803 4.340 -0.000 0.000 0.256 494 L C -0.151 176.576 176.870 -0.238 0.000 1.111 494 L CA -0.949 53.774 54.840 -0.195 0.000 0.800 494 L CB 0.423 42.346 42.059 -0.227 0.000 1.286 494 L HN 0.162 nan 8.230 nan 0.000 0.479 495 M N 1.373 120.856 119.600 -0.194 0.000 2.318 495 M HA 0.290 4.770 4.480 -0.000 0.000 0.347 495 M C -1.838 174.338 176.300 -0.206 0.000 1.175 495 M CA -2.239 52.955 55.300 -0.177 0.000 1.075 495 M CB 0.940 33.492 32.600 -0.080 0.000 1.614 495 M HN 0.178 nan 8.290 nan 0.000 0.456 496 P HA 0.073 nan 4.420 nan 0.000 0.261 496 P C 0.484 177.360 177.300 -0.706 0.000 1.268 496 P CA 0.542 63.523 63.100 -0.199 0.000 0.833 496 P CB 0.361 32.155 31.700 0.156 0.000 1.231 497 Q N 0.264 119.423 119.800 -1.067 0.000 2.112 497 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 497 Q C 2.414 177.983 176.000 -0.717 0.000 0.987 497 Q CA 1.407 56.286 55.803 -1.540 0.000 0.858 497 Q CB -0.316 27.770 28.738 -1.086 0.000 0.905 497 Q HN 0.222 nan 8.270 nan 0.000 0.420 498 R N 0.447 120.701 120.500 -0.410 0.000 2.117 498 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 498 R C 1.072 177.315 176.300 -0.095 0.000 1.143 498 R CA 1.508 57.490 56.100 -0.196 0.000 0.968 498 R CB 0.038 30.253 30.300 -0.143 0.000 0.863 498 R HN 0.332 nan 8.270 nan 0.000 0.444 499 D N -1.238 119.115 120.400 -0.079 0.000 2.339 499 D HA -0.061 4.579 4.640 -0.000 0.000 0.217 499 D C -0.139 176.278 176.300 0.194 0.000 1.050 499 D CA 0.149 54.181 54.000 0.053 0.000 0.856 499 D CB 0.042 40.882 40.800 0.067 0.000 0.922 499 D HN 0.080 nan 8.370 nan 0.000 0.518 500 W N 2.655 123.963 121.300 0.012 0.000 2.295 500 W HA -0.012 4.648 4.660 -0.000 0.000 0.335 500 W C 1.517 178.030 176.519 -0.010 0.000 1.351 500 W CA -0.927 56.422 57.345 0.007 0.000 1.273 500 W CB 0.212 29.672 29.460 0.001 0.000 1.214 500 W HN -0.048 nan 8.180 nan 0.000 0.563 501 D N 1.983 122.493 120.400 0.184 0.000 2.157 501 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 501 D C 1.825 178.128 176.300 0.006 0.000 1.004 501 D CA 1.731 55.794 54.000 0.105 0.000 0.854 501 D CB -0.018 40.851 40.800 0.115 0.000 0.936 501 D HN 0.166 nan 8.370 nan 0.000 0.446 502 V N 0.952 120.703 119.914 -0.272 0.000 3.510 502 V HA -0.050 4.069 4.120 -0.000 0.000 0.270 502 V C 1.236 177.331 176.094 0.002 0.000 1.201 502 V CA 0.799 62.757 62.300 -0.570 0.000 1.166 502 V CB -0.359 30.855 31.823 -1.014 0.000 0.825 502 V HN 0.094 nan 8.190 nan 0.000 0.484 503 N N 0.198 118.970 118.700 0.121 0.000 2.184 503 N HA 0.254 4.994 4.740 -0.000 0.000 0.206 503 N C 1.679 177.257 175.510 0.113 0.000 1.151 503 N CA 0.757 53.892 53.050 0.142 0.000 0.878 503 N CB 0.692 39.261 38.487 0.137 0.000 1.014 503 N HN 0.400 nan 8.380 nan 0.000 0.512 504 A N 0.147 123.037 122.820 0.117 0.000 2.121 504 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 504 A C 1.755 179.367 177.584 0.046 0.000 1.154 504 A CA 1.470 53.552 52.037 0.076 0.000 0.679 504 A CB -0.104 18.943 19.000 0.078 0.000 0.795 504 A HN 0.201 nan 8.150 nan 0.000 0.458 505 A N -1.532 121.319 122.820 0.052 0.000 2.430 505 A HA 0.655 4.975 4.320 -0.000 0.000 0.243 505 A C 1.815 179.430 177.584 0.052 0.000 1.254 505 A CA 0.884 52.938 52.037 0.028 0.000 0.914 505 A CB -0.262 18.733 19.000 -0.009 0.000 0.998 505 A HN 0.681 nan 8.150 nan 0.000 0.515 506 A N -0.700 122.163 122.820 0.073 0.000 1.911 506 A HA 0.146 4.466 4.320 -0.000 0.000 0.212 506 A C 1.948 179.555 177.584 0.038 0.000 1.189 506 A CA 1.313 53.393 52.037 0.071 0.000 0.639 506 A CB -0.716 18.337 19.000 0.090 0.000 0.839 506 A HN 0.787 nan 8.150 nan 0.000 0.449 507 V N 0.676 120.607 119.914 0.029 0.000 2.913 507 V HA -0.113 4.007 4.120 -0.000 0.000 0.260 507 V C 2.030 178.126 176.094 0.003 0.000 1.098 507 V CA 1.622 63.927 62.300 0.008 0.000 1.121 507 V CB -0.813 31.014 31.823 0.006 0.000 0.714 507 V HN 0.563 nan 8.190 nan 0.000 0.487 508 R N 0.083 120.587 120.500 0.008 0.000 2.276 508 R HA 0.237 4.577 4.340 -0.000 0.000 0.196 508 R C 2.088 178.387 176.300 -0.002 0.000 0.961 508 R CA 0.918 57.019 56.100 0.001 0.000 1.024 508 R CB -0.245 30.056 30.300 0.001 0.000 0.940 508 R HN 0.552 nan 8.270 nan 0.000 0.480 509 A N 1.307 124.128 122.820 0.003 0.000 2.072 509 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 509 A C 2.099 179.677 177.584 -0.009 0.000 1.156 509 A CA 0.329 52.365 52.037 -0.002 0.000 0.701 509 A CB -0.191 18.814 19.000 0.009 0.000 0.816 509 A HN 0.143 nan 8.150 nan 0.000 0.458 510 L N -0.194 121.023 121.223 -0.009 0.000 2.017 510 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 510 L C -0.558 176.299 176.870 -0.022 0.000 1.073 510 L CA 1.781 56.610 54.840 -0.018 0.000 0.745 510 L CB -1.186 40.859 42.059 -0.024 0.000 0.894 510 L HN 0.254 nan 8.230 nan 0.000 0.432 511 P HA -0.123 nan 4.420 nan 0.000 0.217 511 P C 1.933 179.220 177.300 -0.021 0.000 1.150 511 P CA 1.041 64.130 63.100 -0.019 0.000 0.832 511 P CB 0.077 31.768 31.700 -0.015 0.000 0.787 512 V N -0.424 119.477 119.914 -0.022 0.000 2.343 512 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 512 V C 2.414 178.489 176.094 -0.032 0.000 1.051 512 V CA 1.676 63.960 62.300 -0.027 0.000 1.036 512 V CB -1.193 30.613 31.823 -0.029 0.000 0.654 512 V HN 0.059 nan 8.190 nan 0.000 0.451 513 L N -0.638 120.566 121.223 -0.032 0.000 2.156 513 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 513 L C 2.465 179.311 176.870 -0.040 0.000 1.095 513 L CA 1.332 56.148 54.840 -0.039 0.000 0.770 513 L CB -0.600 41.437 42.059 -0.037 0.000 0.914 513 L HN 0.362 nan 8.230 nan 0.000 0.439 514 E N 0.183 120.363 120.200 -0.034 0.000 2.106 514 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 514 E C 2.143 178.727 176.600 -0.027 0.000 0.984 514 E CA 0.820 57.201 56.400 -0.032 0.000 0.806 514 E CB 0.084 29.768 29.700 -0.027 0.000 0.750 514 E HN 0.303 nan 8.360 nan 0.000 0.458 515 K N 0.781 121.167 120.400 -0.023 0.000 2.057 515 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 515 K C 2.121 178.709 176.600 -0.019 0.000 1.050 515 K CA 0.731 57.008 56.287 -0.017 0.000 0.935 515 K CB -0.011 32.479 32.500 -0.015 0.000 0.715 515 K HN 0.095 nan 8.250 nan 0.000 0.439 516 I N 1.117 121.670 120.570 -0.028 0.000 2.208 516 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 516 I C 2.824 178.917 176.117 -0.040 0.000 1.097 516 I CA 1.162 62.444 61.300 -0.031 0.000 1.363 516 I CB -0.311 37.664 38.000 -0.041 0.000 1.051 516 I HN 0.343 nan 8.210 nan 0.000 0.413 517 Q N 1.528 121.295 119.800 -0.054 0.000 2.050 517 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 517 Q C 2.150 178.117 176.000 -0.055 0.000 0.980 517 Q CA 1.695 57.447 55.803 -0.084 0.000 0.840 517 Q CB -0.075 28.607 28.738 -0.094 0.000 0.898 517 Q HN 0.437 nan 8.270 nan 0.000 0.424 518 K N 0.378 120.765 120.400 -0.022 0.000 2.001 518 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 518 K C 1.969 178.579 176.600 0.016 0.000 1.050 518 K CA 1.863 58.155 56.287 0.008 0.000 0.934 518 K CB -0.175 32.329 32.500 0.007 0.000 0.718 518 K HN 0.387 nan 8.250 nan 0.000 0.443 519 E N 0.265 120.469 120.200 0.007 0.000 2.204 519 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 519 E C 2.072 178.684 176.600 0.020 0.000 0.990 519 E CA 0.967 57.376 56.400 0.015 0.000 0.821 519 E CB 0.007 29.713 29.700 0.011 0.000 0.750 519 E HN 0.207 nan 8.360 nan 0.000 0.477 520 S N -0.492 115.212 115.700 0.006 0.000 2.327 520 S HA 0.068 4.538 4.470 -0.000 0.000 0.213 520 S C 1.725 176.345 174.600 0.034 0.000 1.032 520 S CA 1.354 59.559 58.200 0.008 0.000 0.960 520 S CB -0.105 63.081 63.200 -0.025 0.000 0.900 520 S HN 0.378 nan 8.310 nan 0.000 0.469 521 G N 1.016 109.831 108.800 0.025 0.000 2.148 521 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.254 521 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.254 521 G C 0.766 175.862 174.900 0.327 0.000 0.981 521 G CA 0.701 45.916 45.100 0.191 0.000 0.670 521 G HN 0.496 nan 8.290 nan 0.000 0.528 522 K N -0.394 120.031 120.400 0.042 0.000 2.354 522 K HA 0.625 4.945 4.320 -0.000 0.000 0.194 522 K C 1.003 177.578 176.600 -0.043 0.000 1.045 522 K CA 1.093 57.450 56.287 0.117 0.000 1.026 522 K CB 0.870 33.405 32.500 0.058 0.000 0.866 522 K HN 1.117 nan 8.250 nan 0.000 0.530 523 A N 0.915 123.383 122.820 -0.587 0.000 2.587 523 A HA 0.499 4.819 4.320 -0.000 0.000 0.293 523 A C -0.297 176.767 177.584 -0.867 0.000 1.087 523 A CA -0.590 51.130 52.037 -0.528 0.000 0.692 523 A CB 1.139 20.040 19.000 -0.164 0.000 1.291 523 A HN 0.095 nan 8.150 nan 0.000 0.407 524 S N 0.295 115.761 115.700 -0.390 0.000 2.584 524 S HA 0.230 4.699 4.470 -0.000 0.000 0.270 524 S C 1.028 175.535 174.600 -0.154 0.000 1.346 524 S CA 0.210 58.292 58.200 -0.197 0.000 1.018 524 S CB 0.436 63.648 63.200 0.021 0.000 0.899 524 S HN 1.645 nan 8.310 nan 0.000 0.542 525 L N 2.058 123.226 121.223 -0.093 0.000 2.191 525 L HA 0.096 4.436 4.340 -0.000 0.000 0.212 525 L C 2.426 179.270 176.870 -0.044 0.000 1.103 525 L CA 2.183 56.982 54.840 -0.068 0.000 0.769 525 L CB -1.575 40.455 42.059 -0.048 0.000 0.908 525 L HN 0.940 nan 8.230 nan 0.000 0.438 526 A N -0.813 121.992 122.820 -0.026 0.000 1.854 526 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 526 A C 1.987 179.583 177.584 0.019 0.000 1.192 526 A CA 1.488 53.516 52.037 -0.015 0.000 0.611 526 A CB -0.827 18.165 19.000 -0.014 0.000 0.832 526 A HN 0.455 nan 8.150 nan 0.000 0.442 527 D N 0.219 120.653 120.400 0.057 0.000 2.126 527 D HA -0.188 4.452 4.640 -0.000 0.000 0.190 527 D C 1.737 178.103 176.300 0.111 0.000 1.001 527 D CA 1.516 55.627 54.000 0.185 0.000 0.841 527 D CB -0.446 40.493 40.800 0.230 0.000 0.949 527 D HN 0.493 nan 8.370 nan 0.000 0.446 528 I N 0.434 121.004 120.570 0.001 0.000 2.454 528 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 528 I C 2.252 178.337 176.117 -0.053 0.000 1.156 528 I CA 0.512 61.775 61.300 -0.062 0.000 1.433 528 I CB 0.006 37.957 38.000 -0.081 0.000 1.082 528 I HN 0.006 nan 8.210 nan 0.000 0.432 529 I N -0.634 119.923 120.570 -0.023 0.000 2.333 529 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 529 I C 2.405 178.528 176.117 0.010 0.000 1.106 529 I CA 0.808 62.100 61.300 -0.012 0.000 1.411 529 I CB -0.192 37.796 38.000 -0.019 0.000 1.082 529 I HN -0.027 nan 8.210 nan 0.000 0.420 530 V N 0.838 120.773 119.914 0.035 0.000 2.343 530 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 530 V C 2.419 178.537 176.094 0.039 0.000 1.051 530 V CA 1.553 63.902 62.300 0.082 0.000 1.036 530 V CB -0.512 31.413 31.823 0.170 0.000 0.654 530 V HN 0.346 nan 8.190 nan 0.000 0.451 531 L N 0.822 121.946 121.223 -0.166 0.000 2.131 531 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 531 L C 2.447 179.203 176.870 -0.190 0.000 1.092 531 L CA 2.167 56.729 54.840 -0.463 0.000 0.759 531 L CB -0.857 40.787 42.059 -0.692 0.000 0.903 531 L HN 0.239 nan 8.230 nan 0.000 0.435 532 A N -0.734 122.032 122.820 -0.090 0.000 1.940 532 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 532 A C 2.320 179.926 177.584 0.037 0.000 1.176 532 A CA 1.561 53.578 52.037 -0.034 0.000 0.631 532 A CB -1.425 17.569 19.000 -0.010 0.000 0.814 532 A HN 0.513 nan 8.150 nan 0.000 0.446 533 G N -0.829 108.049 108.800 0.130 0.000 2.403 533 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.216 533 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.216 533 G C 1.471 176.517 174.900 0.242 0.000 1.154 533 G CA 1.038 46.332 45.100 0.324 0.000 0.784 533 G HN 0.296 nan 8.290 nan 0.000 0.538 534 V N 0.730 120.737 119.914 0.155 0.000 2.295 534 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 534 V C 3.030 179.103 176.094 -0.035 0.000 1.049 534 V CA 1.589 63.923 62.300 0.058 0.000 1.024 534 V CB -0.448 31.348 31.823 -0.045 0.000 0.648 534 V HN 0.245 nan 8.190 nan 0.000 0.447 535 V N 0.893 120.772 119.914 -0.058 0.000 2.295 535 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 535 V C 2.671 178.728 176.094 -0.062 0.000 1.049 535 V CA 2.167 64.428 62.300 -0.064 0.000 1.024 535 V CB -1.568 30.212 31.823 -0.073 0.000 0.648 535 V HN 0.609 nan 8.190 nan 0.000 0.447 536 G N -0.026 108.744 108.800 -0.051 0.000 2.491 536 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.218 536 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.218 536 G C 1.669 176.494 174.900 -0.125 0.000 1.180 536 G CA 1.461 46.518 45.100 -0.072 0.000 0.774 536 G HN 0.393 nan 8.290 nan 0.000 0.562 537 V N 0.554 120.362 119.914 -0.176 0.000 2.427 537 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 537 V C 2.661 178.669 176.094 -0.143 0.000 1.051 537 V CA 2.125 64.284 62.300 -0.235 0.000 1.048 537 V CB -0.418 31.176 31.823 -0.381 0.000 0.666 537 V HN 0.474 nan 8.190 nan 0.000 0.456 538 E N -0.021 120.120 120.200 -0.099 0.000 2.077 538 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 538 E C 2.311 178.879 176.600 -0.053 0.000 0.989 538 E CA 1.180 57.543 56.400 -0.061 0.000 0.800 538 E CB -0.128 29.546 29.700 -0.043 0.000 0.746 538 E HN 0.547 nan 8.360 nan 0.000 0.452 539 K N 0.341 120.704 120.400 -0.061 0.000 2.057 539 K HA -0.110 4.209 4.320 -0.000 0.000 0.207 539 K C 2.175 178.741 176.600 -0.056 0.000 1.049 539 K CA 1.051 57.308 56.287 -0.051 0.000 0.931 539 K CB -0.101 32.367 32.500 -0.053 0.000 0.714 539 K HN 0.048 nan 8.250 nan 0.000 0.440 540 A N 1.488 124.257 122.820 -0.085 0.000 1.930 540 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 540 A C 2.357 179.900 177.584 -0.069 0.000 1.175 540 A CA 1.692 53.672 52.037 -0.095 0.000 0.627 540 A CB -0.584 18.321 19.000 -0.158 0.000 0.815 540 A HN 0.323 nan 8.150 nan 0.000 0.443 541 A N -0.661 122.118 122.820 -0.068 0.000 1.865 541 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 541 A C 2.479 180.067 177.584 0.007 0.000 1.191 541 A CA 2.268 54.294 52.037 -0.018 0.000 0.623 541 A CB -1.217 17.772 19.000 -0.018 0.000 0.826 541 A HN 0.561 nan 8.150 nan 0.000 0.444 542 S N -0.336 115.361 115.700 -0.006 0.000 2.368 542 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 542 S C 2.183 176.782 174.600 -0.002 0.000 1.044 542 S CA 2.042 60.242 58.200 -0.000 0.000 1.062 542 S CB -0.610 62.587 63.200 -0.005 0.000 0.931 542 S HN 0.990 nan 8.310 nan 0.000 0.440 543 A N 0.842 123.657 122.820 -0.009 0.000 2.032 543 A HA 0.082 4.402 4.320 -0.000 0.000 0.221 543 A C 2.239 179.824 177.584 0.002 0.000 1.165 543 A CA 1.926 53.959 52.037 -0.007 0.000 0.645 543 A CB -1.049 17.942 19.000 -0.014 0.000 0.807 543 A HN 0.821 nan 8.150 nan 0.000 0.453 544 A N -2.141 120.690 122.820 0.019 0.000 2.238 544 A HA 0.413 4.733 4.320 -0.000 0.000 0.208 544 A C 1.755 179.326 177.584 -0.023 0.000 1.177 544 A CA 1.201 53.257 52.037 0.031 0.000 0.804 544 A CB -0.784 18.311 19.000 0.158 0.000 0.823 544 A HN 1.904 nan 8.150 nan 0.000 0.482 545 G N -1.729 107.065 108.800 -0.011 0.000 2.144 545 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.218 545 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.218 545 G C -0.114 174.784 174.900 -0.004 0.000 0.988 545 G CA 0.187 45.276 45.100 -0.019 0.000 0.659 545 G HN 0.444 nan 8.290 nan 0.000 0.522 546 L N 1.236 122.469 121.223 0.017 0.000 2.334 546 L HA 0.762 5.102 4.340 -0.000 0.000 0.276 546 L C 0.516 177.403 176.870 0.028 0.000 1.014 546 L CA -0.524 54.334 54.840 0.031 0.000 0.815 546 L CB 2.298 44.393 42.059 0.061 0.000 1.268 546 L HN 0.349 nan 8.230 nan 0.000 0.428 547 S N 3.812 119.531 115.700 0.032 0.000 2.594 547 S HA 0.724 5.194 4.470 -0.000 0.000 0.322 547 S C -0.571 174.059 174.600 0.051 0.000 1.085 547 S CA -0.722 57.500 58.200 0.036 0.000 1.116 547 S CB 0.441 63.661 63.200 0.033 0.000 0.979 547 S HN 0.540 nan 8.310 nan 0.000 0.465 548 I N 0.310 120.913 120.570 0.054 0.000 2.863 548 I HA 0.640 4.810 4.170 -0.000 0.000 0.311 548 I C -0.433 175.753 176.117 0.115 0.000 1.026 548 I CA -1.157 60.188 61.300 0.075 0.000 1.077 548 I CB 1.345 39.375 38.000 0.051 0.000 1.262 548 I HN 0.673 nan 8.210 nan 0.000 0.461 549 H N 2.709 121.798 119.070 0.031 0.000 2.562 549 H HA 0.523 5.079 4.556 -0.000 0.000 0.314 549 H C -1.219 174.139 175.328 0.050 0.000 1.079 549 H CA -0.315 55.758 56.048 0.040 0.000 1.349 549 H CB 1.308 31.095 29.762 0.042 0.000 1.432 549 H HN 0.457 nan 8.280 nan 0.000 0.479 550 V N 9.030 128.751 119.914 -0.322 0.000 2.334 550 V HA 0.236 4.356 4.120 -0.000 0.000 0.267 550 V C -2.021 173.868 176.094 -0.341 0.000 1.040 550 V CA -1.802 60.373 62.300 -0.208 0.000 0.866 550 V CB 0.741 32.516 31.823 -0.080 0.000 1.019 550 V HN 0.841 nan 8.190 nan 0.000 0.468 551 P HA 0.093 nan 4.420 nan 0.000 0.265 551 P C -0.909 176.445 177.300 0.090 0.000 1.193 551 P CA 0.182 63.257 63.100 -0.042 0.000 0.765 551 P CB 0.209 31.950 31.700 0.068 0.000 0.823 552 F N 2.894 122.817 119.950 -0.045 0.000 2.540 552 F HA 0.670 5.197 4.527 -0.000 0.000 0.317 552 F C -1.134 174.663 175.800 -0.003 0.000 1.104 552 F CA -1.334 56.653 58.000 -0.023 0.000 0.913 552 F CB 1.554 40.543 39.000 -0.017 0.000 1.170 552 F HN 0.347 nan 8.300 nan 0.000 0.450 553 A N 8.118 130.389 122.820 -0.914 0.000 2.323 553 A HA 0.675 4.995 4.320 -0.000 0.000 0.305 553 A C -2.801 174.144 177.584 -1.064 0.000 1.275 553 A CA -1.602 49.984 52.037 -0.753 0.000 0.804 553 A CB 0.249 19.025 19.000 -0.373 0.000 1.152 553 A HN 0.508 nan 8.150 nan 0.000 0.487 554 P HA 0.437 nan 4.420 nan 0.000 0.273 554 P C 0.780 177.929 177.300 -0.250 0.000 1.250 554 P CA 1.006 63.816 63.100 -0.482 0.000 0.793 554 P CB 1.136 32.746 31.700 -0.149 0.000 1.011 555 G N -0.489 108.243 108.800 -0.113 0.000 2.672 555 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.197 555 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.197 555 G C 0.195 175.076 174.900 -0.032 0.000 0.995 555 G CA -0.551 44.512 45.100 -0.062 0.000 0.754 555 G HN 0.496 nan 8.290 nan 0.000 0.505 556 R N 0.704 121.181 120.500 -0.038 0.000 2.643 556 R HA 0.486 4.826 4.340 -0.000 0.000 0.270 556 R C 0.702 177.015 176.300 0.020 0.000 1.061 556 R CA 0.506 56.595 56.100 -0.018 0.000 1.107 556 R CB 1.334 31.619 30.300 -0.025 0.000 0.999 556 R HN 0.523 nan 8.270 nan 0.000 0.460 557 V N -1.330 118.597 119.914 0.021 0.000 2.975 557 V HA 0.410 4.530 4.120 -0.000 0.000 0.318 557 V C -0.472 175.638 176.094 0.027 0.000 1.077 557 V CA -1.138 61.188 62.300 0.043 0.000 1.000 557 V CB 2.080 33.926 31.823 0.038 0.000 1.066 557 V HN 0.508 nan 8.190 nan 0.000 0.452 558 D N 2.387 122.811 120.400 0.039 0.000 2.280 558 D HA 0.624 5.264 4.640 -0.000 0.000 0.243 558 D C 0.393 176.693 176.300 0.001 0.000 1.129 558 D CA 0.363 54.371 54.000 0.014 0.000 0.848 558 D CB 1.560 42.378 40.800 0.029 0.000 1.107 558 D HN 1.088 nan 8.370 nan 0.000 0.471 559 A N 3.590 126.395 122.820 -0.024 0.000 2.445 559 A HA 0.256 4.576 4.320 -0.000 0.000 0.242 559 A C 0.741 178.303 177.584 -0.037 0.000 1.075 559 A CA -0.205 51.813 52.037 -0.032 0.000 0.777 559 A CB 0.463 19.426 19.000 -0.062 0.000 1.013 559 A HN 0.501 nan 8.150 nan 0.000 0.493 560 R N 0.050 120.535 120.500 -0.026 0.000 2.560 560 R HA 0.153 4.493 4.340 -0.000 0.000 0.270 560 R C 0.927 177.203 176.300 -0.040 0.000 1.074 560 R CA -0.565 55.520 56.100 -0.026 0.000 1.140 560 R CB 0.431 30.724 30.300 -0.012 0.000 1.073 560 R HN 0.874 nan 8.270 nan 0.000 0.527 561 Q N 1.391 121.168 119.800 -0.038 0.000 2.084 561 Q HA -0.168 4.171 4.340 -0.000 0.000 0.202 561 Q C 0.636 176.629 176.000 -0.011 0.000 0.978 561 Q CA 2.169 57.946 55.803 -0.043 0.000 0.844 561 Q CB -0.204 28.512 28.738 -0.036 0.000 0.898 561 Q HN 0.693 nan 8.270 nan 0.000 0.426 562 D N -1.174 119.229 120.400 0.004 0.000 2.358 562 D HA -0.110 4.530 4.640 -0.000 0.000 0.241 562 D C 1.042 177.364 176.300 0.037 0.000 1.094 562 D CA 0.458 54.474 54.000 0.026 0.000 0.907 562 D CB -0.064 40.747 40.800 0.019 0.000 0.893 562 D HN 0.337 nan 8.370 nan 0.000 0.528 563 Q N -1.069 118.747 119.800 0.027 0.000 2.214 563 Q HA 0.144 4.484 4.340 -0.000 0.000 0.229 563 Q C -0.203 175.853 176.000 0.093 0.000 0.835 563 Q CA 0.226 56.053 55.803 0.039 0.000 0.953 563 Q CB 1.023 29.767 28.738 0.011 0.000 1.131 563 Q HN 0.117 nan 8.270 nan 0.000 0.501 564 T N 1.430 116.022 114.554 0.063 0.000 3.332 564 T HA 0.068 4.418 4.350 -0.000 0.000 0.385 564 T C -0.794 174.014 174.700 0.180 0.000 1.695 564 T CA -0.417 61.689 62.100 0.010 0.000 1.397 564 T CB 0.306 69.021 68.868 -0.255 0.000 1.100 564 T HN 0.085 nan 8.240 nan 0.000 0.669 565 D N 3.466 124.129 120.400 0.438 0.000 2.502 565 D HA -0.021 4.619 4.640 -0.000 0.000 0.249 565 D C 1.179 177.690 176.300 0.352 0.000 1.188 565 D CA -0.039 54.204 54.000 0.405 0.000 0.890 565 D CB 0.562 41.717 40.800 0.592 0.000 1.140 565 D HN 0.311 nan 8.370 nan 0.000 0.505 566 I N 3.919 124.610 120.570 0.201 0.000 2.163 566 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 566 I C 2.361 178.577 176.117 0.164 0.000 1.085 566 I CA 1.253 62.655 61.300 0.171 0.000 1.347 566 I CB -0.609 37.452 38.000 0.102 0.000 1.044 566 I HN 0.644 nan 8.210 nan 0.000 0.408 567 E N 0.846 121.096 120.200 0.084 0.000 2.077 567 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 567 E C 2.146 178.706 176.600 -0.066 0.000 0.989 567 E CA 1.208 57.613 56.400 0.009 0.000 0.800 567 E CB -0.328 29.352 29.700 -0.033 0.000 0.746 567 E HN 0.266 nan 8.360 nan 0.000 0.452 568 M N -0.131 119.361 119.600 -0.180 0.000 2.374 568 M HA 0.003 4.483 4.480 -0.000 0.000 0.264 568 M C 1.425 177.558 176.300 -0.279 0.000 1.067 568 M CA 1.059 56.096 55.300 -0.438 0.000 1.103 568 M CB -0.632 31.366 32.600 -1.004 0.000 1.402 568 M HN 0.131 nan 8.290 nan 0.000 0.444 569 F N 0.397 120.353 119.950 0.009 0.000 2.789 569 F HA 0.026 4.553 4.527 -0.000 0.000 0.300 569 F C 2.119 178.085 175.800 0.276 0.000 1.132 569 F CA 0.399 58.483 58.000 0.141 0.000 1.404 569 F CB 0.017 39.096 39.000 0.132 0.000 1.114 569 F HN 0.166 nan 8.300 nan 0.000 0.584 570 E N 0.347 120.717 120.200 0.283 0.000 2.152 570 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 570 E C 2.348 178.975 176.600 0.045 0.000 0.983 570 E CA 0.678 57.209 56.400 0.219 0.000 0.818 570 E CB -0.397 29.379 29.700 0.126 0.000 0.758 570 E HN 0.436 nan 8.360 nan 0.000 0.467 571 L N 0.662 121.871 121.223 -0.022 0.000 2.197 571 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 571 L C 2.269 179.096 176.870 -0.073 0.000 1.095 571 L CA 0.935 55.721 54.840 -0.089 0.000 0.764 571 L CB -0.391 41.571 42.059 -0.162 0.000 0.897 571 L HN 0.154 nan 8.230 nan 0.000 0.436 572 L N -0.614 120.619 121.223 0.016 0.000 2.554 572 L HA 0.058 4.398 4.340 -0.000 0.000 0.225 572 L C 1.190 178.006 176.870 -0.089 0.000 1.104 572 L CA 0.041 54.919 54.840 0.064 0.000 0.866 572 L CB -0.345 41.873 42.059 0.264 0.000 1.047 572 L HN 0.330 nan 8.230 nan 0.000 0.468 573 E N 3.896 123.805 120.200 -0.485 0.000 2.351 573 E HA 0.105 4.455 4.350 -0.000 0.000 0.266 573 E C -2.176 174.096 176.600 -0.546 0.000 1.031 573 E CA -1.337 54.288 56.400 -1.291 0.000 0.911 573 E CB 0.709 29.317 29.700 -1.820 0.000 0.986 573 E HN 0.037 nan 8.360 nan 0.000 0.446 574 P HA 0.090 nan 4.420 nan 0.000 0.284 574 P C 0.768 178.018 177.300 -0.083 0.000 1.258 574 P CA -0.470 62.562 63.100 -0.113 0.000 0.824 574 P CB 0.966 32.683 31.700 0.028 0.000 1.038 575 I N -1.743 118.771 120.570 -0.093 0.000 3.564 575 I HA 0.415 4.585 4.170 -0.000 0.000 0.294 575 I C 0.224 176.203 176.117 -0.230 0.000 1.289 575 I CA 0.152 61.368 61.300 -0.140 0.000 1.325 575 I CB -0.274 37.653 38.000 -0.123 0.000 1.039 575 I HN 0.248 nan 8.210 nan 0.000 0.474 576 A N 0.986 123.728 122.820 -0.130 0.000 2.590 576 A HA 0.562 4.882 4.320 -0.000 0.000 0.296 576 A C -1.838 175.795 177.584 0.082 0.000 1.050 576 A CA -0.508 51.440 52.037 -0.148 0.000 0.697 576 A CB 1.251 20.171 19.000 -0.134 0.000 1.277 576 A HN 0.208 nan 8.150 nan 0.000 0.411 577 D N 1.129 121.617 120.400 0.147 0.000 2.381 577 D HA 0.401 5.041 4.640 -0.000 0.000 0.245 577 D C 1.119 177.528 176.300 0.181 0.000 1.297 577 D CA 0.486 54.653 54.000 0.279 0.000 0.931 577 D CB 0.869 41.923 40.800 0.423 0.000 1.334 577 D HN 0.750 nan 8.370 nan 0.000 0.535 578 G N 1.078 109.896 108.800 0.029 0.000 2.470 578 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 578 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 578 G C 1.152 175.935 174.900 -0.195 0.000 1.121 578 G CA 0.399 45.424 45.100 -0.124 0.000 0.766 578 G HN 0.457 nan 8.290 nan 0.000 0.553 579 F N -0.086 119.883 119.950 0.031 0.000 2.546 579 F HA 0.187 4.714 4.527 -0.000 0.000 0.298 579 F C 2.484 178.145 175.800 -0.231 0.000 1.120 579 F CA 0.727 58.621 58.000 -0.178 0.000 1.456 579 F CB 0.239 39.024 39.000 -0.359 0.000 1.088 579 F HN 0.015 nan 8.300 nan 0.000 0.572 580 R N -0.430 120.129 120.500 0.098 0.000 2.600 580 R HA 0.107 4.447 4.340 -0.000 0.000 0.392 580 R C 0.089 176.541 176.300 0.253 0.000 1.032 580 R CA -0.162 56.029 56.100 0.152 0.000 1.139 580 R CB 0.023 30.487 30.300 0.274 0.000 1.400 580 R HN -0.055 nan 8.270 nan 0.000 0.566 581 N N 1.068 119.852 118.700 0.142 0.000 2.701 581 N HA -0.287 4.453 4.740 -0.000 0.000 0.250 581 N C -1.229 174.438 175.510 0.260 0.000 1.046 581 N CA 1.091 54.238 53.050 0.163 0.000 0.733 581 N CB -0.854 37.720 38.487 0.144 0.000 0.973 581 N HN 0.316 nan 8.380 nan 0.000 0.541 582 Y N 0.780 121.065 120.300 -0.026 0.000 2.326 582 Y HA 0.545 5.095 4.550 -0.000 0.000 0.337 582 Y C 0.165 175.936 175.900 -0.216 0.000 1.023 582 Y CA -0.811 57.073 58.100 -0.361 0.000 1.143 582 Y CB 0.867 38.943 38.460 -0.640 0.000 1.183 582 Y HN 0.012 nan 8.280 nan 0.000 0.485 583 R N 5.028 125.009 120.500 -0.865 0.000 2.531 583 R HA 0.650 4.990 4.340 -0.000 0.000 0.293 583 R C -1.396 174.435 176.300 -0.782 0.000 1.124 583 R CA -0.374 55.277 56.100 -0.749 0.000 0.945 583 R CB 1.130 31.245 30.300 -0.308 0.000 1.195 583 R HN 0.874 nan 8.270 nan 0.000 0.433 584 A N 2.491 124.791 122.820 -0.866 0.000 2.246 584 A HA 0.483 4.803 4.320 -0.000 0.000 0.291 584 A C -0.135 177.317 177.584 -0.221 0.000 1.103 584 A CA -0.415 51.378 52.037 -0.407 0.000 0.844 584 A CB 0.321 19.171 19.000 -0.250 0.000 1.136 584 A HN 0.886 nan 8.150 nan 0.000 0.500 585 R N -0.805 119.624 120.500 -0.119 0.000 3.022 585 R HA -0.188 4.152 4.340 -0.000 0.000 0.248 585 R C 0.400 176.652 176.300 -0.079 0.000 0.874 585 R CA 0.400 56.451 56.100 -0.081 0.000 0.626 585 R CB -1.851 28.402 30.300 -0.077 0.000 1.255 585 R HN 0.678 nan 8.270 nan 0.000 0.496 586 L N 1.486 122.671 121.223 -0.064 0.000 2.010 586 L HA -0.202 4.138 4.340 -0.000 0.000 0.219 586 L C 1.263 178.107 176.870 -0.045 0.000 1.077 586 L CA 2.580 57.388 54.840 -0.053 0.000 0.773 586 L CB -0.365 41.675 42.059 -0.030 0.000 0.892 586 L HN 0.467 nan 8.230 nan 0.000 0.436 587 D N 0.340 120.718 120.400 -0.036 0.000 2.498 587 D HA 0.260 4.900 4.640 -0.000 0.000 0.229 587 D C -1.077 175.202 176.300 -0.035 0.000 1.188 587 D CA 0.295 54.277 54.000 -0.029 0.000 1.028 587 D CB -0.303 40.483 40.800 -0.022 0.000 1.087 587 D HN -0.005 nan 8.370 nan 0.000 0.510 588 V N 2.252 122.143 119.914 -0.038 0.000 2.915 588 V HA 0.199 4.319 4.120 -0.000 0.000 0.282 588 V C -0.186 175.885 176.094 -0.037 0.000 1.445 588 V CA -0.692 61.586 62.300 -0.036 0.000 0.953 588 V CB 1.379 33.178 31.823 -0.041 0.000 1.140 588 V HN 0.721 nan 8.190 nan 0.000 0.440 589 S N 1.766 117.448 115.700 -0.030 0.000 3.448 589 S HA -0.159 4.311 4.470 -0.000 0.000 0.704 589 S C 0.186 174.767 174.600 -0.031 0.000 2.352 589 S CA 0.745 58.928 58.200 -0.029 0.000 2.452 589 S CB -1.065 62.116 63.200 -0.032 0.000 0.315 589 S HN 2.127 nan 8.310 nan 0.000 1.437 590 T N -2.912 111.624 114.554 -0.030 0.000 2.927 590 T HA 0.653 5.003 4.350 -0.000 0.000 0.281 590 T C 1.785 176.461 174.700 -0.040 0.000 0.998 590 T CA -0.184 61.899 62.100 -0.028 0.000 1.019 590 T CB 1.160 70.013 68.868 -0.024 0.000 1.061 590 T HN 1.325 nan 8.240 nan 0.000 0.518 591 T N -1.000 113.532 114.554 -0.037 0.000 2.788 591 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 591 T C 1.627 176.287 174.700 -0.067 0.000 1.044 591 T CA 1.249 63.318 62.100 -0.052 0.000 1.139 591 T CB -0.542 68.305 68.868 -0.035 0.000 0.867 591 T HN 0.819 nan 8.240 nan 0.000 0.454 592 E N 2.212 122.368 120.200 -0.073 0.000 2.208 592 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 592 E C 2.350 178.894 176.600 -0.092 0.000 0.988 592 E CA 1.407 57.742 56.400 -0.108 0.000 0.828 592 E CB -0.561 29.063 29.700 -0.127 0.000 0.763 592 E HN 0.727 nan 8.360 nan 0.000 0.478 593 S N 0.926 116.587 115.700 -0.065 0.000 2.425 593 S HA 0.013 4.483 4.470 -0.000 0.000 0.225 593 S C 2.191 176.769 174.600 -0.037 0.000 1.024 593 S CA 0.134 58.305 58.200 -0.048 0.000 0.951 593 S CB -0.477 62.701 63.200 -0.038 0.000 0.796 593 S HN 0.226 nan 8.310 nan 0.000 0.498 594 L N 0.740 121.938 121.223 -0.042 0.000 2.201 594 L HA 0.068 4.408 4.340 -0.000 0.000 0.212 594 L C 2.519 179.380 176.870 -0.016 0.000 1.105 594 L CA 0.817 55.640 54.840 -0.030 0.000 0.775 594 L CB -0.561 41.469 42.059 -0.047 0.000 0.913 594 L HN 0.363 nan 8.230 nan 0.000 0.440 595 L N -0.201 120.992 121.223 -0.050 0.000 2.017 595 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 595 L C 2.347 179.206 176.870 -0.019 0.000 1.073 595 L CA 1.838 56.633 54.840 -0.075 0.000 0.745 595 L CB -0.447 41.524 42.059 -0.147 0.000 0.894 595 L HN 0.040 nan 8.230 nan 0.000 0.432 596 I N 0.234 120.790 120.570 -0.022 0.000 2.264 596 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 596 I C 2.287 178.444 176.117 0.067 0.000 1.111 596 I CA 1.711 63.026 61.300 0.025 0.000 1.382 596 I CB -1.577 36.420 38.000 -0.005 0.000 1.060 596 I HN 0.475 nan 8.210 nan 0.000 0.418 597 D N 0.782 121.210 120.400 0.047 0.000 2.117 597 D HA -0.231 4.409 4.640 -0.000 0.000 0.198 597 D C 2.181 178.547 176.300 0.109 0.000 0.982 597 D CA 1.163 55.200 54.000 0.060 0.000 0.828 597 D CB 0.144 40.962 40.800 0.030 0.000 0.967 597 D HN -0.017 nan 8.370 nan 0.000 0.464 598 K N 0.420 120.906 120.400 0.142 0.000 2.044 598 K HA -0.125 4.194 4.320 -0.000 0.000 0.210 598 K C 1.818 178.615 176.600 0.329 0.000 1.049 598 K CA 1.752 58.187 56.287 0.246 0.000 0.927 598 K CB -0.694 32.009 32.500 0.337 0.000 0.713 598 K HN 0.163 nan 8.250 nan 0.000 0.443 599 A N 0.063 123.104 122.820 0.369 0.000 1.929 599 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 599 A C 2.173 179.900 177.584 0.238 0.000 1.176 599 A CA 1.688 53.967 52.037 0.403 0.000 0.628 599 A CB -0.637 18.625 19.000 0.437 0.000 0.816 599 A HN 0.548 nan 8.150 nan 0.000 0.444 600 Q N -0.360 119.544 119.800 0.175 0.000 2.061 600 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 600 Q C 2.157 178.237 176.000 0.133 0.000 0.984 600 Q CA 2.177 58.057 55.803 0.129 0.000 0.846 600 Q CB -0.288 28.504 28.738 0.090 0.000 0.902 600 Q HN 0.742 nan 8.270 nan 0.000 0.421 601 Q N -0.353 119.528 119.800 0.135 0.000 2.133 601 Q HA -0.170 4.170 4.340 -0.000 0.000 0.208 601 Q C 1.483 177.605 176.000 0.203 0.000 0.991 601 Q CA 1.629 57.508 55.803 0.126 0.000 0.867 601 Q CB -0.081 28.724 28.738 0.112 0.000 0.911 601 Q HN 0.432 nan 8.270 nan 0.000 0.417 602 L N 0.546 121.891 121.223 0.203 0.000 2.629 602 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 602 L C 0.332 177.278 176.870 0.127 0.000 1.151 602 L CA 0.368 55.316 54.840 0.179 0.000 0.924 602 L CB -0.467 41.619 42.059 0.046 0.000 1.137 602 L HN 0.268 nan 8.230 nan 0.000 0.457 603 T N -1.924 112.729 114.554 0.165 0.000 3.852 603 T HA -0.260 4.090 4.350 -0.000 0.000 0.361 603 T C -0.009 174.744 174.700 0.088 0.000 0.759 603 T CA 0.576 62.750 62.100 0.123 0.000 1.899 603 T CB -2.700 66.240 68.868 0.121 0.000 1.822 603 T HN 0.232 nan 8.240 nan 0.000 0.778 604 L N 1.421 122.713 121.223 0.114 0.000 2.334 604 L HA 0.593 4.933 4.340 -0.000 0.000 0.277 604 L C 1.577 178.529 176.870 0.137 0.000 1.075 604 L CA -0.628 54.285 54.840 0.122 0.000 0.804 604 L CB 1.185 43.350 42.059 0.177 0.000 1.174 604 L HN 0.577 nan 8.230 nan 0.000 0.438 605 T N -0.955 113.673 114.554 0.124 0.000 2.788 605 T HA 0.297 4.647 4.350 -0.000 0.000 0.287 605 T C 1.204 176.007 174.700 0.172 0.000 1.007 605 T CA -0.112 62.064 62.100 0.127 0.000 1.005 605 T CB 1.319 70.250 68.868 0.104 0.000 1.012 605 T HN 0.650 nan 8.240 nan 0.000 0.530 606 A N 1.278 124.193 122.820 0.158 0.000 1.877 606 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 606 A C -0.097 177.641 177.584 0.256 0.000 1.186 606 A CA 1.222 53.375 52.037 0.192 0.000 0.620 606 A CB -1.991 17.092 19.000 0.139 0.000 0.822 606 A HN 0.738 nan 8.150 nan 0.000 0.443 607 P HA -0.138 nan 4.420 nan 0.000 0.215 607 P C 1.130 178.620 177.300 0.316 0.000 1.157 607 P CA 1.477 64.735 63.100 0.263 0.000 0.863 607 P CB -0.132 31.675 31.700 0.180 0.000 0.787 608 E N -0.802 119.540 120.200 0.236 0.000 2.097 608 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 608 E C 2.021 178.788 176.600 0.280 0.000 1.000 608 E CA 1.202 57.723 56.400 0.202 0.000 0.804 608 E CB -0.559 29.222 29.700 0.134 0.000 0.740 608 E HN 0.229 nan 8.360 nan 0.000 0.454 609 M N 0.631 120.449 119.600 0.364 0.000 2.086 609 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 609 M C 2.022 178.606 176.300 0.474 0.000 1.067 609 M CA 1.723 57.349 55.300 0.545 0.000 1.116 609 M CB -0.167 32.747 32.600 0.523 0.000 1.348 609 M HN 0.015 nan 8.290 nan 0.000 0.407 610 T N 1.379 116.201 114.554 0.446 0.000 2.622 610 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 610 T C 1.898 176.826 174.700 0.379 0.000 1.047 610 T CA 1.818 64.119 62.100 0.335 0.000 1.159 610 T CB -0.810 68.380 68.868 0.537 0.000 0.863 610 T HN 0.620 nan 8.240 nan 0.000 0.422 611 A N 1.414 124.505 122.820 0.452 0.000 1.903 611 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 611 A C 2.387 180.253 177.584 0.470 0.000 1.191 611 A CA 1.637 53.897 52.037 0.373 0.000 0.638 611 A CB -1.121 17.927 19.000 0.079 0.000 0.823 611 A HN 0.486 nan 8.150 nan 0.000 0.451 612 L N -0.861 120.552 121.223 0.317 0.000 2.042 612 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 612 L C 2.604 179.611 176.870 0.229 0.000 1.076 612 L CA 1.360 56.369 54.840 0.282 0.000 0.749 612 L CB -0.526 41.648 42.059 0.193 0.000 0.893 612 L HN 0.295 nan 8.230 nan 0.000 0.432 613 V N -0.052 119.895 119.914 0.054 0.000 2.307 613 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 613 V C 2.637 178.281 176.094 -0.749 0.000 1.045 613 V CA 1.932 64.008 62.300 -0.373 0.000 1.024 613 V CB -1.176 30.235 31.823 -0.686 0.000 0.651 613 V HN 0.577 nan 8.190 nan 0.000 0.449 614 G N 0.105 108.434 108.800 -0.784 0.000 2.513 614 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 614 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 614 G C 1.598 176.229 174.900 -0.448 0.000 1.160 614 G CA 1.247 45.750 45.100 -0.996 0.000 0.767 614 G HN 0.600 nan 8.290 nan 0.000 0.571 615 G N 0.190 109.006 108.800 0.027 0.000 2.414 615 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 615 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 615 G C 1.869 176.622 174.900 -0.245 0.000 1.188 615 G CA 1.052 46.017 45.100 -0.226 0.000 0.783 615 G HN 0.270 nan 8.290 nan 0.000 0.537 616 M N 0.105 119.651 119.600 -0.089 0.000 2.108 616 M HA -0.034 4.446 4.480 -0.000 0.000 0.261 616 M C 2.687 178.842 176.300 -0.241 0.000 1.066 616 M CA 1.081 56.292 55.300 -0.147 0.000 1.107 616 M CB -0.853 31.637 32.600 -0.183 0.000 1.356 616 M HN 0.074 nan 8.290 nan 0.000 0.406 617 R N 0.618 120.885 120.500 -0.388 0.000 2.103 617 R HA -0.125 4.214 4.340 -0.000 0.000 0.234 617 R C 2.249 178.384 176.300 -0.276 0.000 1.132 617 R CA 1.778 57.631 56.100 -0.412 0.000 0.925 617 R CB -1.849 28.026 30.300 -0.708 0.000 0.842 617 R HN 0.484 nan 8.270 nan 0.000 0.430 618 V N -1.228 118.522 119.914 -0.273 0.000 3.141 618 V HA 0.015 4.135 4.120 -0.000 0.000 0.265 618 V C 1.868 177.873 176.094 -0.149 0.000 1.126 618 V CA 1.254 63.449 62.300 -0.176 0.000 1.141 618 V CB -0.570 31.160 31.823 -0.155 0.000 0.743 618 V HN 0.142 nan 8.190 nan 0.000 0.492 619 L N 1.204 122.319 121.223 -0.181 0.000 2.558 619 L HA 0.430 4.770 4.340 -0.000 0.000 0.225 619 L C 1.698 178.508 176.870 -0.100 0.000 1.128 619 L CA 0.734 55.484 54.840 -0.150 0.000 0.868 619 L CB -0.528 41.417 42.059 -0.190 0.000 1.006 619 L HN 0.631 nan 8.230 nan 0.000 0.454 620 G N 0.759 109.499 108.800 -0.100 0.000 2.204 620 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 620 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 620 G C 0.481 175.352 174.900 -0.048 0.000 1.062 620 G CA 0.184 45.244 45.100 -0.067 0.000 0.798 620 G HN 0.432 nan 8.290 nan 0.000 0.496 621 A N -0.361 122.425 122.820 -0.056 0.000 2.500 621 A HA 0.491 4.811 4.320 -0.000 0.000 0.267 621 A C 0.935 178.528 177.584 0.015 0.000 1.290 621 A CA -0.090 51.940 52.037 -0.011 0.000 0.928 621 A CB -0.001 18.995 19.000 -0.007 0.000 1.066 621 A HN 0.399 nan 8.150 nan 0.000 0.516 622 N N 0.530 119.233 118.700 0.004 0.000 2.412 622 N HA 0.020 4.760 4.740 -0.000 0.000 0.254 622 N C 0.816 176.383 175.510 0.095 0.000 1.232 622 N CA -0.041 53.054 53.050 0.075 0.000 0.880 622 N CB 0.052 38.557 38.487 0.030 0.000 1.076 622 N HN 0.509 nan 8.380 nan 0.000 0.458 623 F N 0.585 120.570 119.950 0.059 0.000 2.449 623 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 623 F C 0.921 176.741 175.800 0.034 0.000 1.092 623 F CA 0.660 58.687 58.000 0.046 0.000 1.446 623 F CB 0.029 39.032 39.000 0.005 0.000 1.084 623 F HN 0.373 nan 8.300 nan 0.000 0.567 624 D N -1.261 118.612 120.400 -0.879 0.000 2.540 624 D HA 0.217 4.857 4.640 -0.000 0.000 0.229 624 D C 1.630 177.698 176.300 -0.386 0.000 1.250 624 D CA 0.275 53.714 54.000 -0.935 0.000 0.817 624 D CB 0.103 39.985 40.800 -1.531 0.000 1.060 624 D HN 0.354 nan 8.370 nan 0.000 0.508 625 G N 0.832 109.495 108.800 -0.228 0.000 2.205 625 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.261 625 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.261 625 G C 0.480 175.331 174.900 -0.081 0.000 0.980 625 G CA 0.546 45.575 45.100 -0.117 0.000 0.632 625 G HN 0.965 nan 8.290 nan 0.000 0.533 626 S N 0.020 115.664 115.700 -0.094 0.000 2.576 626 S HA 0.437 4.907 4.470 -0.000 0.000 0.272 626 S C 1.189 175.792 174.600 0.005 0.000 1.352 626 S CA 0.781 58.964 58.200 -0.028 0.000 1.021 626 S CB 0.926 64.126 63.200 -0.001 0.000 0.887 626 S HN 0.562 nan 8.310 nan 0.000 0.542 627 K N 1.096 121.520 120.400 0.040 0.000 2.458 627 K HA 0.149 4.468 4.320 -0.000 0.000 0.194 627 K C -0.326 176.336 176.600 0.103 0.000 1.024 627 K CA -0.359 55.968 56.287 0.067 0.000 1.108 627 K CB -0.459 32.101 32.500 0.100 0.000 0.846 627 K HN 0.416 nan 8.250 nan 0.000 0.518 628 N N 1.881 120.642 118.700 0.102 0.000 2.374 628 N HA -0.045 4.695 4.740 -0.000 0.000 0.269 628 N C 1.168 176.688 175.510 0.017 0.000 1.310 628 N CA 1.425 54.553 53.050 0.129 0.000 0.877 628 N CB 0.743 39.306 38.487 0.126 0.000 1.096 628 N HN 0.508 nan 8.380 nan 0.000 0.484 629 G N 0.492 109.274 108.800 -0.029 0.000 2.217 629 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.246 629 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.246 629 G C 0.127 174.512 174.900 -0.859 0.000 0.990 629 G CA 0.071 44.836 45.100 -0.558 0.000 0.627 629 G HN 0.476 nan 8.290 nan 0.000 0.522 630 V N 2.768 122.512 119.914 -0.283 0.000 1.973 630 V HA 0.320 4.440 4.120 -0.000 0.000 0.255 630 V C 0.586 176.735 176.094 0.092 0.000 1.605 630 V CA -0.237 61.988 62.300 -0.126 0.000 1.542 630 V CB -1.013 30.811 31.823 0.001 0.000 1.504 630 V HN 0.253 nan 8.190 nan 0.000 0.505 631 F N 1.627 121.512 119.950 -0.108 0.000 2.727 631 F HA 0.383 4.910 4.527 -0.000 0.000 0.349 631 F C 0.992 176.717 175.800 -0.125 0.000 1.172 631 F CA 0.006 57.710 58.000 -0.494 0.000 1.355 631 F CB -0.681 37.800 39.000 -0.864 0.000 1.546 631 F HN 0.335 nan 8.300 nan 0.000 0.596 632 T N -0.904 113.806 114.554 0.260 0.000 2.868 632 T HA 0.343 4.693 4.350 -0.000 0.000 0.306 632 T C 0.314 175.130 174.700 0.194 0.000 1.224 632 T CA -0.615 61.603 62.100 0.196 0.000 1.012 632 T CB 1.368 70.284 68.868 0.080 0.000 1.221 632 T HN 0.120 nan 8.240 nan 0.000 0.499 633 D N 1.130 121.616 120.400 0.142 0.000 2.346 633 D HA 0.093 4.733 4.640 -0.000 0.000 0.206 633 D C 0.810 177.146 176.300 0.059 0.000 1.001 633 D CA 0.198 54.255 54.000 0.095 0.000 0.871 633 D CB 0.104 40.950 40.800 0.077 0.000 0.943 633 D HN 0.561 nan 8.370 nan 0.000 0.518 634 R N 1.070 121.601 120.500 0.053 0.000 3.050 634 R HA 0.451 4.791 4.340 -0.000 0.000 0.275 634 R C -0.579 175.727 176.300 0.010 0.000 1.373 634 R CA -0.568 55.549 56.100 0.027 0.000 1.612 634 R CB 0.428 30.744 30.300 0.027 0.000 1.218 634 R HN -0.214 nan 8.270 nan 0.000 0.621 635 V N 1.756 121.674 119.914 0.006 0.000 2.720 635 V HA 0.100 4.220 4.120 -0.000 0.000 0.307 635 V C 1.554 177.629 176.094 -0.031 0.000 1.071 635 V CA 1.631 63.920 62.300 -0.018 0.000 1.199 635 V CB 0.672 32.486 31.823 -0.015 0.000 0.900 635 V HN 1.053 nan 8.190 nan 0.000 0.494 636 G N 2.949 111.715 108.800 -0.056 0.000 2.176 636 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.232 636 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.232 636 G C -0.092 174.767 174.900 -0.067 0.000 0.986 636 G CA 0.031 45.092 45.100 -0.065 0.000 0.643 636 G HN 1.311 nan 8.290 nan 0.000 0.522 637 V N 1.093 120.973 119.914 -0.055 0.000 2.495 637 V HA 0.774 4.894 4.120 -0.000 0.000 0.298 637 V C 0.162 176.227 176.094 -0.048 0.000 1.031 637 V CA -1.098 61.181 62.300 -0.036 0.000 0.871 637 V CB 1.532 33.356 31.823 0.002 0.000 0.988 637 V HN 0.554 nan 8.190 nan 0.000 0.432 638 L N 7.732 128.923 121.223 -0.053 0.000 2.395 638 L HA 0.473 4.813 4.340 -0.000 0.000 0.268 638 L C 0.562 177.460 176.870 0.048 0.000 1.223 638 L CA 0.711 55.498 54.840 -0.089 0.000 1.093 638 L CB -0.140 41.802 42.059 -0.195 0.000 1.349 638 L HN 0.933 nan 8.230 nan 0.000 0.427 639 S N 1.284 117.007 115.700 0.039 0.000 2.747 639 S HA 0.459 4.929 4.470 -0.000 0.000 0.300 639 S C 0.695 175.161 174.600 -0.224 0.000 1.121 639 S CA -0.541 57.690 58.200 0.051 0.000 0.995 639 S CB 1.073 64.390 63.200 0.195 0.000 1.113 639 S HN 0.570 nan 8.310 nan 0.000 0.547 640 N N -0.214 118.324 118.700 -0.270 0.000 2.322 640 N HA 0.043 4.783 4.740 -0.000 0.000 0.216 640 N C -0.068 175.427 175.510 -0.025 0.000 1.144 640 N CA -0.013 52.860 53.050 -0.296 0.000 0.830 640 N CB -0.526 37.839 38.487 -0.204 0.000 1.034 640 N HN 0.511 nan 8.380 nan 0.000 0.484 641 D N 1.231 121.618 120.400 -0.021 0.000 2.204 641 D HA -0.254 4.386 4.640 -0.000 0.000 0.189 641 D C 1.284 177.575 176.300 -0.015 0.000 1.006 641 D CA 1.248 55.260 54.000 0.020 0.000 0.855 641 D CB -0.535 40.285 40.800 0.034 0.000 0.946 641 D HN 0.382 nan 8.370 nan 0.000 0.448 642 F N 0.508 120.273 119.950 -0.309 0.000 2.091 642 F HA -0.267 4.260 4.527 -0.000 0.000 0.299 642 F C 2.074 177.702 175.800 -0.286 0.000 1.103 642 F CA 1.503 59.243 58.000 -0.433 0.000 1.228 642 F CB -0.585 37.883 39.000 -0.887 0.000 0.984 642 F HN -0.086 nan 8.300 nan 0.000 0.477 643 F N -0.310 119.557 119.950 -0.138 0.000 2.186 643 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 643 F C 2.436 178.164 175.800 -0.121 0.000 1.090 643 F CA 1.238 59.136 58.000 -0.170 0.000 1.307 643 F CB -1.422 37.557 39.000 -0.034 0.000 1.019 643 F HN -0.171 nan 8.300 nan 0.000 0.489 644 V N 0.304 120.285 119.914 0.111 0.000 2.358 644 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 644 V C 2.163 178.297 176.094 0.066 0.000 1.047 644 V CA 1.823 64.178 62.300 0.092 0.000 1.035 644 V CB -0.489 31.392 31.823 0.097 0.000 0.658 644 V HN 0.358 nan 8.190 nan 0.000 0.452 645 N N -0.162 118.550 118.700 0.020 0.000 2.250 645 N HA -0.069 4.671 4.740 -0.000 0.000 0.181 645 N C 1.754 177.233 175.510 -0.051 0.000 1.017 645 N CA 1.056 54.119 53.050 0.022 0.000 0.866 645 N CB -0.284 38.080 38.487 -0.205 0.000 0.985 645 N HN 0.369 nan 8.380 nan 0.000 0.429 646 L N 1.395 122.485 121.223 -0.221 0.000 2.051 646 L HA -0.116 4.224 4.340 -0.000 0.000 0.214 646 L C 1.529 178.371 176.870 -0.047 0.000 1.076 646 L CA 1.710 56.391 54.840 -0.266 0.000 0.758 646 L CB -0.493 41.275 42.059 -0.485 0.000 0.890 646 L HN 0.125 nan 8.230 nan 0.000 0.433 647 L N -0.789 120.440 121.223 0.011 0.000 2.628 647 L HA 0.190 4.530 4.340 -0.000 0.000 0.229 647 L C 0.071 176.988 176.870 0.077 0.000 1.137 647 L CA -0.301 54.571 54.840 0.054 0.000 0.909 647 L CB -0.335 41.757 42.059 0.055 0.000 1.137 647 L HN 0.155 nan 8.230 nan 0.000 0.470 648 D N 0.992 121.458 120.400 0.110 0.000 2.339 648 D HA 0.136 4.776 4.640 -0.000 0.000 0.241 648 D C 0.907 177.220 176.300 0.022 0.000 1.183 648 D CA -0.057 53.977 54.000 0.056 0.000 0.859 648 D CB 1.132 41.965 40.800 0.055 0.000 1.067 648 D HN 0.071 nan 8.370 nan 0.000 0.484 649 M N 3.025 122.617 119.600 -0.013 0.000 2.788 649 M HA -0.035 4.445 4.480 -0.000 0.000 0.224 649 M C 1.567 177.802 176.300 -0.108 0.000 1.078 649 M CA 0.366 55.657 55.300 -0.015 0.000 1.046 649 M CB -0.003 32.591 32.600 -0.010 0.000 1.690 649 M HN 0.274 nan 8.290 nan 0.000 0.532 650 R N -0.204 120.134 120.500 -0.271 0.000 2.334 650 R HA 0.098 4.438 4.340 -0.000 0.000 0.216 650 R C -0.799 175.100 176.300 -0.667 0.000 0.905 650 R CA 0.116 55.934 56.100 -0.469 0.000 1.064 650 R CB 0.456 30.413 30.300 -0.572 0.000 1.046 650 R HN 0.221 nan 8.270 nan 0.000 0.508 651 Y N 0.361 120.588 120.300 -0.122 0.000 2.499 651 Y HA 0.337 4.887 4.550 -0.000 0.000 0.347 651 Y C -0.589 175.095 175.900 -0.361 0.000 0.987 651 Y CA -1.277 56.628 58.100 -0.324 0.000 1.044 651 Y CB 1.868 40.012 38.460 -0.527 0.000 1.245 651 Y HN 0.050 nan 8.280 nan 0.000 0.461 652 E N 2.461 122.501 120.200 -0.267 0.000 2.222 652 E HA 0.405 4.755 4.350 -0.000 0.000 0.267 652 E C -2.190 174.280 176.600 -0.217 0.000 0.884 652 E CA -0.797 55.522 56.400 -0.135 0.000 0.764 652 E CB 1.233 30.924 29.700 -0.015 0.000 1.169 652 E HN 0.608 nan 8.360 nan 0.000 0.413 653 W N 3.228 124.600 121.300 0.119 0.000 2.573 653 W HA 0.515 5.175 4.660 -0.000 0.000 0.326 653 W C -0.258 176.405 176.519 0.240 0.000 1.049 653 W CA -0.733 56.721 57.345 0.181 0.000 1.220 653 W CB 1.488 31.056 29.460 0.180 0.000 1.373 653 W HN 0.273 nan 8.180 nan 0.000 0.507 654 K N 1.825 122.478 120.400 0.423 0.000 2.464 654 K HA 0.732 5.052 4.320 -0.000 0.000 0.253 654 K C -0.535 176.038 176.600 -0.044 0.000 0.933 654 K CA -1.173 55.231 56.287 0.194 0.000 0.801 654 K CB 2.462 35.013 32.500 0.085 0.000 1.271 654 K HN 0.530 nan 8.250 nan 0.000 0.430 655 A N 0.958 123.559 122.820 -0.365 0.000 2.462 655 A HA 0.118 4.438 4.320 -0.000 0.000 0.243 655 A C 1.251 178.680 177.584 -0.259 0.000 1.076 655 A CA 0.156 51.809 52.037 -0.639 0.000 0.773 655 A CB 0.015 18.654 19.000 -0.602 0.000 1.010 655 A HN 0.874 nan 8.150 nan 0.000 0.493 656 T N -0.655 113.777 114.554 -0.202 0.000 2.896 656 T HA 0.086 4.436 4.350 -0.000 0.000 0.263 656 T C 0.375 175.030 174.700 -0.076 0.000 1.050 656 T CA 1.195 63.245 62.100 -0.084 0.000 1.140 656 T CB -0.393 68.455 68.868 -0.033 0.000 0.877 656 T HN 0.857 nan 8.240 nan 0.000 0.457 657 D N 0.358 120.699 120.400 -0.098 0.000 2.779 657 D HA 0.111 4.751 4.640 -0.000 0.000 0.331 657 D C 0.375 176.626 176.300 -0.082 0.000 1.331 657 D CA -0.420 53.537 54.000 -0.071 0.000 0.866 657 D CB 0.770 41.546 40.800 -0.039 0.000 1.409 657 D HN 0.153 nan 8.370 nan 0.000 0.486 658 E N 0.110 120.278 120.200 -0.053 0.000 2.284 658 E HA -0.239 4.111 4.350 -0.000 0.000 0.200 658 E C 1.543 178.116 176.600 -0.046 0.000 1.008 658 E CA 2.087 58.459 56.400 -0.045 0.000 0.829 658 E CB -0.747 28.937 29.700 -0.026 0.000 0.744 658 E HN 0.400 nan 8.360 nan 0.000 0.491 659 S N 1.156 116.829 115.700 -0.045 0.000 2.374 659 S HA -0.259 4.211 4.470 -0.000 0.000 0.227 659 S C 1.135 175.720 174.600 -0.025 0.000 1.037 659 S CA 1.347 59.531 58.200 -0.027 0.000 1.024 659 S CB -0.442 62.749 63.200 -0.016 0.000 0.861 659 S HN 0.377 nan 8.310 nan 0.000 0.456 660 K N -0.689 119.659 120.400 -0.086 0.000 3.446 660 K HA -0.158 4.161 4.320 -0.000 0.000 0.312 660 K C 0.247 176.910 176.600 0.105 0.000 1.329 660 K CA 1.114 57.350 56.287 -0.084 0.000 0.935 660 K CB -0.957 31.569 32.500 0.042 0.000 1.281 660 K HN 0.480 nan 8.250 nan 0.000 0.457 661 E N -0.115 120.131 120.200 0.078 0.000 2.389 661 E HA 0.111 4.461 4.350 -0.000 0.000 0.199 661 E C 0.410 177.180 176.600 0.284 0.000 0.978 661 E CA 0.277 56.794 56.400 0.195 0.000 0.912 661 E CB 0.479 30.236 29.700 0.095 0.000 0.907 661 E HN 0.313 nan 8.360 nan 0.000 0.494 662 L N 0.648 121.983 121.223 0.188 0.000 2.410 662 L HA 0.417 4.757 4.340 -0.000 0.000 0.270 662 L C -1.299 175.695 176.870 0.207 0.000 0.983 662 L CA -0.582 54.429 54.840 0.285 0.000 0.822 662 L CB 1.132 43.287 42.059 0.160 0.000 1.285 662 L HN -0.288 nan 8.230 nan 0.000 0.409 663 F N 1.699 121.749 119.950 0.167 0.000 2.661 663 F HA 0.653 5.179 4.527 -0.000 0.000 0.347 663 F C -0.336 175.630 175.800 0.276 0.000 1.086 663 F CA -0.916 57.218 58.000 0.223 0.000 1.016 663 F CB 1.578 40.745 39.000 0.279 0.000 1.368 663 F HN 0.326 nan 8.300 nan 0.000 0.505 664 E N -0.463 120.029 120.200 0.488 0.000 2.294 664 E HA 0.466 4.816 4.350 -0.000 0.000 0.272 664 E C -0.824 175.844 176.600 0.113 0.000 0.896 664 E CA -0.487 56.076 56.400 0.272 0.000 0.802 664 E CB 1.757 31.527 29.700 0.118 0.000 1.267 664 E HN 0.802 nan 8.360 nan 0.000 0.406 665 G N 3.211 111.882 108.800 -0.216 0.000 2.353 665 G HA2 0.411 4.371 3.960 -0.000 0.000 0.284 665 G HA3 0.411 4.371 3.960 -0.000 0.000 0.284 665 G C -0.385 174.167 174.900 -0.580 0.000 1.172 665 G CA -0.293 44.189 45.100 -1.030 0.000 0.854 665 G HN 0.337 nan 8.290 nan 0.000 0.485 666 R N 1.115 121.374 120.500 -0.401 0.000 2.670 666 R HA 0.202 4.542 4.340 -0.000 0.000 0.289 666 R C -1.093 175.175 176.300 -0.053 0.000 0.965 666 R CA -0.877 55.109 56.100 -0.190 0.000 0.899 666 R CB 2.140 32.366 30.300 -0.123 0.000 1.173 666 R HN 0.592 nan 8.270 nan 0.000 0.456 667 D N 2.041 122.443 120.400 0.004 0.000 2.383 667 D HA 0.006 4.645 4.640 -0.000 0.000 0.252 667 D C 1.056 177.323 176.300 -0.055 0.000 1.166 667 D CA 0.325 54.345 54.000 0.033 0.000 0.879 667 D CB 0.997 41.807 40.800 0.018 0.000 1.164 667 D HN 0.434 nan 8.370 nan 0.000 0.462 668 R N 2.922 123.361 120.500 -0.102 0.000 2.154 668 R HA -0.230 4.109 4.340 -0.000 0.000 0.236 668 R C 1.828 178.087 176.300 -0.069 0.000 1.121 668 R CA 2.250 58.297 56.100 -0.088 0.000 0.915 668 R CB 0.045 30.279 30.300 -0.111 0.000 0.856 668 R HN 0.613 nan 8.270 nan 0.000 0.431 669 E N -1.528 118.626 120.200 -0.076 0.000 2.051 669 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 669 E C 1.609 178.181 176.600 -0.046 0.000 0.991 669 E CA 1.824 58.190 56.400 -0.058 0.000 0.799 669 E CB 0.073 29.737 29.700 -0.060 0.000 0.748 669 E HN 0.569 nan 8.360 nan 0.000 0.449 670 T N -3.275 111.252 114.554 -0.046 0.000 3.054 670 T HA 0.307 4.657 4.350 -0.000 0.000 0.255 670 T C 1.395 176.070 174.700 -0.042 0.000 1.035 670 T CA 0.220 62.296 62.100 -0.040 0.000 0.941 670 T CB 0.848 69.693 68.868 -0.038 0.000 1.026 670 T HN 0.263 nan 8.240 nan 0.000 0.533 671 G N 2.213 110.986 108.800 -0.045 0.000 2.269 671 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.277 671 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.277 671 G C -0.214 174.652 174.900 -0.056 0.000 1.008 671 G CA 0.475 45.547 45.100 -0.047 0.000 0.774 671 G HN 0.724 nan 8.290 nan 0.000 0.511 672 E N -0.898 119.264 120.200 -0.063 0.000 2.373 672 E HA 0.459 4.809 4.350 -0.000 0.000 0.263 672 E C 0.209 176.733 176.600 -0.127 0.000 1.073 672 E CA -0.842 55.507 56.400 -0.085 0.000 0.894 672 E CB 1.683 31.331 29.700 -0.087 0.000 1.008 672 E HN 0.032 nan 8.360 nan 0.000 0.420 673 V N 3.382 123.212 119.914 -0.139 0.000 2.372 673 V HA 0.000 4.120 4.120 -0.000 0.000 0.261 673 V C 0.781 176.700 176.094 -0.291 0.000 1.055 673 V CA 0.200 62.388 62.300 -0.186 0.000 0.930 673 V CB 0.732 32.489 31.823 -0.111 0.000 1.031 673 V HN 0.604 nan 8.190 nan 0.000 0.479 674 K N 3.850 123.937 120.400 -0.522 0.000 2.242 674 K HA 0.332 4.652 4.320 -0.000 0.000 0.200 674 K C -0.284 175.646 176.600 -1.118 0.000 1.050 674 K CA 0.902 56.630 56.287 -0.932 0.000 0.981 674 K CB 0.266 31.924 32.500 -1.402 0.000 0.795 674 K HN 0.501 nan 8.250 nan 0.000 0.477 675 F N -1.136 118.646 119.950 -0.281 0.000 2.626 675 F HA 0.385 4.912 4.527 -0.000 0.000 0.311 675 F C 0.207 176.078 175.800 0.118 0.000 1.088 675 F CA -1.286 56.688 58.000 -0.044 0.000 0.949 675 F CB 1.662 40.583 39.000 -0.131 0.000 1.322 675 F HN -0.227 nan 8.300 nan 0.000 0.461 676 T N -0.852 114.001 114.554 0.499 0.000 2.907 676 T HA 0.973 5.323 4.350 -0.000 0.000 0.290 676 T C -1.181 173.872 174.700 0.589 0.000 1.066 676 T CA -0.807 61.589 62.100 0.494 0.000 1.012 676 T CB 2.045 71.096 68.868 0.304 0.000 1.184 676 T HN 1.308 nan 8.240 nan 0.000 0.522 677 A N 1.166 124.284 122.820 0.497 0.000 2.555 677 A HA 0.730 5.050 4.320 -0.000 0.000 0.297 677 A C 0.079 177.829 177.584 0.277 0.000 1.060 677 A CA -0.415 51.852 52.037 0.384 0.000 0.710 677 A CB 1.112 20.328 19.000 0.360 0.000 1.282 677 A HN 1.614 nan 8.150 nan 0.000 0.399 678 S N 1.518 117.313 115.700 0.159 0.000 2.652 678 S HA 0.435 4.905 4.470 -0.000 0.000 0.267 678 S C 0.979 175.577 174.600 -0.004 0.000 1.201 678 S CA -0.158 58.124 58.200 0.136 0.000 0.996 678 S CB 0.620 63.874 63.200 0.089 0.000 1.054 678 S HN 0.722 nan 8.310 nan 0.000 0.561 679 R N -0.215 120.292 120.500 0.011 0.000 2.119 679 R HA 0.093 4.433 4.340 -0.000 0.000 0.222 679 R C 2.539 178.772 176.300 -0.111 0.000 1.088 679 R CA 0.988 57.025 56.100 -0.105 0.000 0.984 679 R CB -0.875 29.422 30.300 -0.006 0.000 0.884 679 R HN 0.787 nan 8.270 nan 0.000 0.447 680 A N 1.375 124.161 122.820 -0.056 0.000 1.978 680 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 680 A C 1.322 178.944 177.584 0.063 0.000 1.170 680 A CA 1.770 53.781 52.037 -0.044 0.000 0.636 680 A CB -0.226 18.747 19.000 -0.046 0.000 0.810 680 A HN 0.196 nan 8.150 nan 0.000 0.448 681 D N -0.447 119.983 120.400 0.050 0.000 2.144 681 D HA -0.043 4.597 4.640 -0.000 0.000 0.207 681 D C 1.703 178.093 176.300 0.150 0.000 0.970 681 D CA 0.786 54.898 54.000 0.187 0.000 0.853 681 D CB -0.399 40.459 40.800 0.096 0.000 1.007 681 D HN 0.269 nan 8.370 nan 0.000 0.469 682 L N 1.050 122.183 121.223 -0.151 0.000 2.201 682 L HA -0.062 4.277 4.340 -0.000 0.000 0.212 682 L C 2.313 179.046 176.870 -0.229 0.000 1.105 682 L CA 0.810 55.436 54.840 -0.358 0.000 0.775 682 L CB -0.654 40.987 42.059 -0.697 0.000 0.913 682 L HN -0.085 nan 8.230 nan 0.000 0.440 683 V N -1.233 118.562 119.914 -0.197 0.000 2.867 683 V HA -0.248 3.872 4.120 -0.000 0.000 0.260 683 V C 2.068 177.990 176.094 -0.287 0.000 1.099 683 V CA 1.194 63.337 62.300 -0.262 0.000 1.122 683 V CB -0.485 31.143 31.823 -0.325 0.000 0.708 683 V HN 0.340 nan 8.190 nan 0.000 0.490 684 F N 0.614 120.556 119.950 -0.015 0.000 2.699 684 F HA 0.157 4.684 4.527 -0.000 0.000 0.298 684 F C 2.077 177.890 175.800 0.023 0.000 1.154 684 F CA 1.100 59.140 58.000 0.066 0.000 1.457 684 F CB -0.373 38.761 39.000 0.223 0.000 1.106 684 F HN 0.293 nan 8.300 nan 0.000 0.585 685 G N -1.804 107.025 108.800 0.048 0.000 2.848 685 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.213 685 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.213 685 G C 1.487 176.366 174.900 -0.035 0.000 1.101 685 G CA 0.644 45.742 45.100 -0.004 0.000 0.778 685 G HN 0.353 nan 8.290 nan 0.000 0.536 686 S N -0.120 115.537 115.700 -0.072 0.000 2.545 686 S HA 0.125 4.595 4.470 -0.000 0.000 0.232 686 S C 0.723 175.289 174.600 -0.056 0.000 1.070 686 S CA -0.022 58.139 58.200 -0.066 0.000 0.923 686 S CB -0.201 62.943 63.200 -0.093 0.000 0.806 686 S HN 0.245 nan 8.310 nan 0.000 0.506 687 N N 0.993 119.646 118.700 -0.079 0.000 2.513 687 N HA 0.268 5.008 4.740 -0.000 0.000 0.268 687 N C 0.881 176.372 175.510 -0.031 0.000 1.180 687 N CA 0.304 53.315 53.050 -0.066 0.000 0.948 687 N CB 1.166 39.590 38.487 -0.106 0.000 1.083 687 N HN 0.131 nan 8.380 nan 0.000 0.455 688 S N 1.763 117.451 115.700 -0.019 0.000 2.387 688 S HA -0.054 4.416 4.470 -0.000 0.000 0.226 688 S C 1.570 176.174 174.600 0.006 0.000 1.026 688 S CA 0.531 58.729 58.200 -0.003 0.000 0.972 688 S CB -0.004 63.193 63.200 -0.004 0.000 0.814 688 S HN 0.465 nan 8.310 nan 0.000 0.477 689 V N 2.030 121.946 119.914 0.003 0.000 2.379 689 V HA -0.053 4.067 4.120 -0.000 0.000 0.245 689 V C 2.141 178.260 176.094 0.042 0.000 1.044 689 V CA 1.375 63.685 62.300 0.016 0.000 1.036 689 V CB -0.572 31.259 31.823 0.012 0.000 0.664 689 V HN 0.448 nan 8.190 nan 0.000 0.453 690 L N -0.610 120.637 121.223 0.041 0.000 2.217 690 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 690 L C 2.676 179.657 176.870 0.184 0.000 1.107 690 L CA 1.207 56.122 54.840 0.126 0.000 0.783 690 L CB -0.589 41.469 42.059 -0.002 0.000 0.919 690 L HN 0.244 nan 8.230 nan 0.000 0.442 691 R N 0.691 121.252 120.500 0.101 0.000 2.057 691 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 691 R C 2.417 178.755 176.300 0.063 0.000 1.136 691 R CA 1.357 57.515 56.100 0.097 0.000 0.952 691 R CB -0.256 30.073 30.300 0.048 0.000 0.848 691 R HN 0.301 nan 8.270 nan 0.000 0.430 692 A N 0.393 123.231 122.820 0.031 0.000 1.997 692 A HA -0.159 4.161 4.320 -0.000 0.000 0.221 692 A C 2.182 179.743 177.584 -0.039 0.000 1.172 692 A CA 1.905 53.940 52.037 -0.003 0.000 0.645 692 A CB -0.490 18.507 19.000 -0.005 0.000 0.813 692 A HN 0.250 nan 8.150 nan 0.000 0.454 693 V N -0.654 119.257 119.914 -0.005 0.000 2.346 693 V HA -0.127 3.993 4.120 -0.000 0.000 0.244 693 V C 2.978 178.972 176.094 -0.165 0.000 1.037 693 V CA 1.596 63.845 62.300 -0.084 0.000 1.029 693 V CB -1.516 30.353 31.823 0.076 0.000 0.663 693 V HN 0.585 nan 8.190 nan 0.000 0.454 694 A N 0.271 123.134 122.820 0.072 0.000 1.892 694 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 694 A C 2.186 179.749 177.584 -0.035 0.000 1.188 694 A CA 2.167 54.288 52.037 0.140 0.000 0.631 694 A CB -0.593 18.622 19.000 0.359 0.000 0.822 694 A HN 0.640 nan 8.150 nan 0.000 0.447 695 E N -0.461 119.724 120.200 -0.025 0.000 2.118 695 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 695 E C 1.827 178.370 176.600 -0.096 0.000 0.992 695 E CA 1.269 57.650 56.400 -0.032 0.000 0.804 695 E CB -0.305 29.384 29.700 -0.018 0.000 0.741 695 E HN 0.416 nan 8.360 nan 0.000 0.458 696 V N 0.650 120.441 119.914 -0.206 0.000 2.913 696 V HA -0.198 3.922 4.120 -0.000 0.000 0.260 696 V C 1.231 177.173 176.094 -0.254 0.000 1.098 696 V CA 1.351 63.498 62.300 -0.255 0.000 1.121 696 V CB -0.452 31.158 31.823 -0.355 0.000 0.714 696 V HN 0.267 nan 8.190 nan 0.000 0.487 697 Y N -0.556 119.588 120.300 -0.260 0.000 2.462 697 Y HA 0.423 4.973 4.550 -0.000 0.000 0.261 697 Y C 2.167 177.899 175.900 -0.280 0.000 1.146 697 Y CA -0.174 57.675 58.100 -0.417 0.000 1.283 697 Y CB -0.531 37.245 38.460 -1.140 0.000 1.090 697 Y HN 0.179 nan 8.280 nan 0.000 0.526 698 A N -0.424 122.384 122.820 -0.019 0.000 2.072 698 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 698 A C 1.239 178.857 177.584 0.057 0.000 1.156 698 A CA 0.149 52.222 52.037 0.060 0.000 0.701 698 A CB -0.646 18.401 19.000 0.077 0.000 0.816 698 A HN 0.192 nan 8.150 nan 0.000 0.458 699 S N 1.578 117.303 115.700 0.041 0.000 2.546 699 S HA 0.180 4.650 4.470 -0.000 0.000 0.290 699 S C 1.443 176.089 174.600 0.078 0.000 1.290 699 S CA 0.142 58.373 58.200 0.051 0.000 1.069 699 S CB 1.008 64.232 63.200 0.040 0.000 0.846 699 S HN 0.643 nan 8.310 nan 0.000 0.495 700 S N 2.515 118.259 115.700 0.074 0.000 2.369 700 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 700 S C 1.338 176.001 174.600 0.104 0.000 1.043 700 S CA 1.470 59.722 58.200 0.087 0.000 1.074 700 S CB -0.870 62.367 63.200 0.062 0.000 0.962 700 S HN 0.926 nan 8.310 nan 0.000 0.433 701 D N 2.205 122.654 120.400 0.081 0.000 2.389 701 D HA 0.127 4.767 4.640 -0.000 0.000 0.250 701 D C 1.126 177.491 176.300 0.110 0.000 1.136 701 D CA 0.751 54.802 54.000 0.085 0.000 0.945 701 D CB -0.272 40.564 40.800 0.060 0.000 0.890 701 D HN 0.599 nan 8.370 nan 0.000 0.525 702 A N -0.654 122.246 122.820 0.134 0.000 2.303 702 A HA 0.050 4.369 4.320 -0.000 0.000 0.217 702 A C 1.774 179.483 177.584 0.209 0.000 1.205 702 A CA 0.038 52.166 52.037 0.152 0.000 0.875 702 A CB -0.584 18.490 19.000 0.123 0.000 0.910 702 A HN 0.312 nan 8.150 nan 0.000 0.501 703 H N 0.355 119.502 119.070 0.129 0.000 2.319 703 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 703 H C 1.938 177.370 175.328 0.174 0.000 1.092 703 H CA 2.424 58.565 56.048 0.155 0.000 1.302 703 H CB 0.179 30.003 29.762 0.105 0.000 1.373 703 H HN 0.571 nan 8.280 nan 0.000 0.497 704 E N -0.367 119.989 120.200 0.259 0.000 2.112 704 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 704 E C 2.117 178.791 176.600 0.123 0.000 0.979 704 E CA 0.340 56.847 56.400 0.178 0.000 0.814 704 E CB 0.184 29.968 29.700 0.141 0.000 0.762 704 E HN 0.153 nan 8.360 nan 0.000 0.460 705 K N 0.577 121.066 120.400 0.149 0.000 2.020 705 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 705 K C 1.984 178.674 176.600 0.149 0.000 1.050 705 K CA 1.243 57.628 56.287 0.163 0.000 0.929 705 K CB -0.564 32.062 32.500 0.210 0.000 0.714 705 K HN 0.144 nan 8.250 nan 0.000 0.443 706 F N 1.241 121.193 119.950 0.003 0.000 2.102 706 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 706 F C 2.041 177.729 175.800 -0.186 0.000 1.105 706 F CA 1.266 59.101 58.000 -0.276 0.000 1.239 706 F CB -0.600 38.176 39.000 -0.373 0.000 0.991 706 F HN -0.205 nan 8.300 nan 0.000 0.474 707 V N 1.163 120.866 119.914 -0.352 0.000 2.261 707 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 707 V C 2.676 178.633 176.094 -0.228 0.000 1.047 707 V CA 2.180 64.246 62.300 -0.389 0.000 1.015 707 V CB -0.782 30.983 31.823 -0.097 0.000 0.642 707 V HN 0.276 nan 8.190 nan 0.000 0.446 708 K N -0.083 120.257 120.400 -0.100 0.000 2.020 708 K HA -0.259 4.060 4.320 -0.000 0.000 0.212 708 K C 1.935 178.501 176.600 -0.057 0.000 1.050 708 K CA 2.279 58.544 56.287 -0.037 0.000 0.929 708 K CB -0.574 31.936 32.500 0.016 0.000 0.714 708 K HN 0.478 nan 8.250 nan 0.000 0.443 709 D N -0.099 120.251 120.400 -0.083 0.000 2.084 709 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 709 D C 1.748 177.964 176.300 -0.140 0.000 0.990 709 D CA 0.922 54.887 54.000 -0.059 0.000 0.826 709 D CB -0.543 40.275 40.800 0.029 0.000 0.971 709 D HN 0.180 nan 8.370 nan 0.000 0.453 710 F N 1.592 121.248 119.950 -0.490 0.000 2.063 710 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 710 F C 2.230 177.915 175.800 -0.192 0.000 1.109 710 F CA 1.354 59.078 58.000 -0.461 0.000 1.212 710 F CB -0.422 38.040 39.000 -0.896 0.000 0.973 710 F HN -0.185 nan 8.300 nan 0.000 0.480 711 V N 0.504 120.364 119.914 -0.089 0.000 2.343 711 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 711 V C 2.731 178.794 176.094 -0.052 0.000 1.051 711 V CA 1.785 64.052 62.300 -0.055 0.000 1.036 711 V CB -1.501 30.336 31.823 0.024 0.000 0.654 711 V HN 0.548 nan 8.190 nan 0.000 0.451 712 A N -0.012 122.773 122.820 -0.057 0.000 1.877 712 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 712 A C 2.413 179.965 177.584 -0.053 0.000 1.186 712 A CA 1.991 54.010 52.037 -0.030 0.000 0.620 712 A CB -0.809 18.183 19.000 -0.012 0.000 0.822 712 A HN 0.574 nan 8.150 nan 0.000 0.443 713 A N -1.537 121.229 122.820 -0.091 0.000 2.019 713 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 713 A C 2.054 179.576 177.584 -0.104 0.000 1.164 713 A CA 1.275 53.257 52.037 -0.092 0.000 0.644 713 A CB -0.765 18.183 19.000 -0.086 0.000 0.805 713 A HN 0.872 nan 8.150 nan 0.000 0.449 714 W N 0.438 121.508 121.300 -0.383 0.000 2.407 714 W HA -0.118 4.542 4.660 -0.000 0.000 0.305 714 W C 1.653 178.053 176.519 -0.199 0.000 1.196 714 W CA 1.846 58.991 57.345 -0.335 0.000 1.311 714 W CB -0.180 28.999 29.460 -0.469 0.000 1.135 714 W HN 0.174 nan 8.180 nan 0.000 0.514 715 V N 1.697 121.619 119.914 0.014 0.000 2.427 715 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 715 V C 2.464 178.444 176.094 -0.190 0.000 1.051 715 V CA 2.341 64.594 62.300 -0.078 0.000 1.048 715 V CB -1.031 30.805 31.823 0.022 0.000 0.666 715 V HN 0.140 nan 8.190 nan 0.000 0.456 716 K N 0.295 120.595 120.400 -0.166 0.000 2.015 716 K HA -0.222 4.098 4.320 -0.000 0.000 0.216 716 K C 2.021 178.432 176.600 -0.315 0.000 1.052 716 K CA 2.299 58.465 56.287 -0.202 0.000 0.937 716 K CB -0.394 32.019 32.500 -0.145 0.000 0.719 716 K HN 0.291 nan 8.250 nan 0.000 0.446 717 V N 1.311 121.008 119.914 -0.362 0.000 2.407 717 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 717 V C 2.424 178.174 176.094 -0.573 0.000 1.055 717 V CA 1.606 63.608 62.300 -0.496 0.000 1.049 717 V CB -0.403 31.082 31.823 -0.564 0.000 0.662 717 V HN 0.448 nan 8.190 nan 0.000 0.455 718 M N 0.234 119.490 119.600 -0.574 0.000 2.358 718 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 718 M C 1.083 177.150 176.300 -0.389 0.000 1.064 718 M CA 1.318 56.317 55.300 -0.501 0.000 1.093 718 M CB -1.003 31.340 32.600 -0.428 0.000 1.401 718 M HN 0.413 nan 8.290 nan 0.000 0.440 719 N N -0.234 118.232 118.700 -0.391 0.000 2.200 719 N HA 0.221 4.961 4.740 -0.000 0.000 0.224 719 N C 1.397 176.609 175.510 -0.497 0.000 1.179 719 N CA 0.032 52.857 53.050 -0.375 0.000 0.877 719 N CB 0.277 38.593 38.487 -0.286 0.000 1.072 719 N HN 0.301 nan 8.380 nan 0.000 0.519 720 L N 0.734 121.569 121.223 -0.645 0.000 2.127 720 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 720 L C 1.220 177.405 176.870 -1.141 0.000 1.089 720 L CA 1.396 55.643 54.840 -0.989 0.000 0.757 720 L CB -0.106 41.032 42.059 -1.535 0.000 0.899 720 L HN 0.138 nan 8.230 nan 0.000 0.434 721 D N -2.101 117.770 120.400 -0.881 0.000 2.395 721 D HA -0.047 4.593 4.640 -0.000 0.000 0.213 721 D C 1.062 176.785 176.300 -0.962 0.000 1.110 721 D CA -0.101 53.323 54.000 -0.959 0.000 0.835 721 D CB -0.061 40.621 40.800 -0.197 0.000 0.965 721 D HN -0.001 nan 8.370 nan 0.000 0.505 722 R N 0.881 120.949 120.500 -0.720 0.000 4.464 722 R HA 0.146 4.486 4.340 -0.000 0.000 0.229 722 R C 0.292 176.398 176.300 -0.323 0.000 1.916 722 R CA -0.352 55.501 56.100 -0.411 0.000 1.601 722 R CB -1.397 28.722 30.300 -0.303 0.000 1.315 722 R HN 0.235 nan 8.270 nan 0.000 0.725 723 F N 0.922 120.848 119.950 -0.040 0.000 2.250 723 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 723 F C 1.751 177.535 175.800 -0.026 0.000 1.077 723 F CA 0.874 58.860 58.000 -0.023 0.000 1.348 723 F CB -0.490 38.513 39.000 0.006 0.000 1.040 723 F HN 0.183 nan 8.300 nan 0.000 0.509 724 D N 0.285 120.755 120.400 0.115 0.000 2.488 724 D HA -0.082 4.558 4.640 -0.000 0.000 0.260 724 D C 0.929 177.236 176.300 0.011 0.000 1.273 724 D CA 0.570 54.605 54.000 0.059 0.000 0.912 724 D CB -0.082 40.736 40.800 0.032 0.000 0.982 724 D HN 0.351 nan 8.370 nan 0.000 0.492 725 L N -0.981 120.247 121.223 0.009 0.000 4.114 725 L HA 0.283 4.623 4.340 -0.000 0.000 0.398 725 L C -0.337 176.525 176.870 -0.014 0.000 1.159 725 L CA -0.045 54.780 54.840 -0.025 0.000 1.399 725 L CB 0.390 42.406 42.059 -0.071 0.000 1.605 725 L HN -0.009 nan 8.230 nan 0.000 0.629 726 L N 0.000 121.233 121.223 0.017 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 42.087 42.059 0.047 0.000 0.961 726 L HN 0.000 nan 8.230 nan 0.000 0.502