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 1u2l_1_B DATA FIRST_RESID 420 DATA SEQUENCE HMYIGPEVPK EDLIWQDPLP QPIYNPTEQD IIDLKFAIAD SGLSVSELVS DATA SEQUENCE VAWASASTFR GGDKRGGANG ARLALMPQRD WDVNAAAVRA LPVLEKIQKE DATA SEQUENCE SGKASLADII VLAGVVGVEK AASAAGLSIH VPFAPGRVDA RQDQTDIEMF DATA SEQUENCE ELLEPIADGF RNYRARLDVS TTESLLIDKA QQLTLTAPEM TALVGGMRVL DATA SEQUENCE GANFDGSKNG VFTDRVGVLS NDFFVNLLDM RYEWKATDES KELFEGRDRE DATA SEQUENCE TGEVKFTASR ADLVFGSNSV LRAVAEVYAS SDAHEKFVKD FVAAWVKVMN DATA SEQUENCE LDRFDLL 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 420 H HA 0.000 nan 4.556 nan 0.000 0.296 420 H C 0.000 174.965 175.328 -0.605 0.000 0.993 420 H CA 0.000 55.826 56.048 -0.370 0.000 1.023 420 H CB 0.000 29.516 29.762 -0.411 0.000 1.292 421 M N 1.090 120.379 119.600 -0.519 0.000 2.306 421 M HA 0.200 4.680 4.480 0.000 0.000 0.292 421 M C -0.159 176.022 176.300 -0.199 0.000 1.018 421 M CA 0.114 55.209 55.300 -0.341 0.000 1.007 421 M CB 0.191 32.714 32.600 -0.130 0.000 1.510 421 M HN 0.804 nan 8.290 nan 0.000 0.537 422 Y N 0.192 120.494 120.300 0.003 0.000 3.168 422 Y HA -0.222 4.328 4.550 0.000 0.000 0.207 422 Y C 0.643 176.545 175.900 0.003 0.000 1.280 422 Y CA 0.194 58.296 58.100 0.003 0.000 1.235 422 Y CB -2.505 35.957 38.460 0.004 0.000 1.370 422 Y HN 0.455 nan 8.280 nan 0.000 0.537 423 I N -2.403 118.213 120.570 0.076 0.000 3.976 423 I HA 0.453 4.624 4.170 0.000 0.000 0.337 423 I C 1.477 177.619 176.117 0.042 0.000 1.359 423 I CA 0.027 61.360 61.300 0.054 0.000 1.098 423 I CB 0.188 38.202 38.000 0.024 0.000 1.027 423 I HN 0.230 nan 8.210 nan 0.000 0.394 424 G N 1.871 110.701 108.800 0.048 0.000 2.653 424 G HA2 0.443 4.403 3.960 0.000 0.000 0.265 424 G HA3 0.443 4.403 3.960 0.000 0.000 0.265 424 G C -2.268 172.654 174.900 0.037 0.000 1.237 424 G CA -0.749 44.372 45.100 0.036 0.000 0.946 424 G HN 0.146 nan 8.290 nan 0.000 0.522 425 P HA 0.128 nan 4.420 nan 0.000 0.268 425 P C 0.186 177.501 177.300 0.025 0.000 1.204 425 P CA -0.227 62.886 63.100 0.022 0.000 0.768 425 P CB 0.650 32.360 31.700 0.017 0.000 0.842 426 E N 3.021 123.233 120.200 0.020 0.000 2.414 426 E HA 0.020 4.370 4.350 0.000 0.000 0.263 426 E C -0.699 175.910 176.600 0.015 0.000 1.000 426 E CA -0.373 56.037 56.400 0.017 0.000 0.914 426 E CB 0.461 30.168 29.700 0.011 0.000 0.948 426 E HN 0.150 nan 8.360 nan 0.000 0.444 427 V N 6.063 125.986 119.914 0.015 0.000 2.599 427 V HA 0.062 4.182 4.120 0.000 0.000 0.300 427 V C -1.577 174.522 176.094 0.008 0.000 1.034 427 V CA -0.973 61.335 62.300 0.013 0.000 1.115 427 V CB 0.049 31.880 31.823 0.014 0.000 0.934 427 V HN 0.756 nan 8.190 nan 0.000 0.485 428 P HA 0.184 nan 4.420 nan 0.000 0.271 428 P C 0.308 177.607 177.300 -0.002 0.000 1.218 428 P CA -0.526 62.576 63.100 0.003 0.000 0.780 428 P CB 0.959 32.662 31.700 0.005 0.000 0.901 429 K N 1.757 122.152 120.400 -0.008 0.000 2.113 429 K HA -0.176 4.144 4.320 0.000 0.000 0.208 429 K C 1.722 178.311 176.600 -0.017 0.000 1.047 429 K CA 1.490 57.767 56.287 -0.017 0.000 0.928 429 K CB -0.617 31.866 32.500 -0.027 0.000 0.716 429 K HN 0.534 nan 8.250 nan 0.000 0.446 430 E N 0.298 120.492 120.200 -0.010 0.000 2.333 430 E HA -0.184 4.166 4.350 0.000 0.000 0.200 430 E C 0.367 176.967 176.600 -0.000 0.000 1.010 430 E CA 0.950 57.347 56.400 -0.005 0.000 0.841 430 E CB 0.061 29.763 29.700 0.003 0.000 0.757 430 E HN 0.320 nan 8.360 nan 0.000 0.508 431 D N -0.523 119.879 120.400 0.003 0.000 2.407 431 D HA 0.097 4.737 4.640 0.000 0.000 0.208 431 D C 0.354 176.663 176.300 0.014 0.000 1.083 431 D CA 0.059 54.065 54.000 0.010 0.000 0.844 431 D CB 0.555 41.363 40.800 0.012 0.000 0.967 431 D HN 0.096 nan 8.370 nan 0.000 0.506 432 L N 1.162 122.390 121.223 0.008 0.000 2.417 432 L HA 0.126 4.466 4.340 0.000 0.000 0.268 432 L C 1.764 178.655 176.870 0.035 0.000 1.158 432 L CA -0.680 54.170 54.840 0.017 0.000 0.819 432 L CB 1.255 43.315 42.059 0.002 0.000 1.112 432 L HN -0.205 nan 8.230 nan 0.000 0.458 433 I N 1.113 121.726 120.570 0.071 0.000 2.110 433 I HA -0.183 3.987 4.170 0.000 0.000 0.236 433 I C 0.549 176.785 176.117 0.199 0.000 1.068 433 I CA 1.486 62.859 61.300 0.123 0.000 1.333 433 I CB -0.353 37.726 38.000 0.131 0.000 1.054 433 I HN 0.635 nan 8.210 nan 0.000 0.402 434 W N 2.616 123.913 121.300 -0.004 0.000 2.656 434 W HA 0.416 5.077 4.660 0.000 0.000 0.327 434 W C -0.783 175.732 176.519 -0.007 0.000 1.041 434 W CA -0.500 56.842 57.345 -0.005 0.000 1.229 434 W CB 1.647 31.104 29.460 -0.005 0.000 1.397 434 W HN 0.119 nan 8.180 nan 0.000 0.479 435 Q N 4.247 123.533 119.800 -0.856 0.000 2.323 435 Q HA 0.157 4.498 4.340 0.000 0.000 0.271 435 Q C -0.826 174.524 176.000 -1.083 0.000 1.048 435 Q CA -0.582 54.780 55.803 -0.735 0.000 0.792 435 Q CB 2.014 30.535 28.738 -0.361 0.000 1.280 435 Q HN 0.412 nan 8.270 nan 0.000 0.441 436 D N 5.106 125.173 120.400 -0.555 0.000 2.488 436 D HA 0.078 4.718 4.640 0.000 0.000 0.238 436 D C -2.084 174.058 176.300 -0.264 0.000 1.138 436 D CA -0.428 53.431 54.000 -0.236 0.000 0.873 436 D CB 0.602 41.439 40.800 0.061 0.000 1.183 436 D HN 0.325 nan 8.370 nan 0.000 0.458 437 P HA 0.083 nan 4.420 nan 0.000 0.276 437 P C -0.012 177.231 177.300 -0.094 0.000 1.243 437 P CA -0.257 62.752 63.100 -0.152 0.000 0.768 437 P CB 0.582 32.234 31.700 -0.079 0.000 0.856 438 L N 5.725 126.879 121.223 -0.115 0.000 2.461 438 L HA 0.071 4.411 4.340 0.000 0.000 0.272 438 L C -0.812 176.018 176.870 -0.067 0.000 1.197 438 L CA -1.499 53.287 54.840 -0.089 0.000 0.836 438 L CB -0.304 41.687 42.059 -0.114 0.000 1.105 438 L HN 0.237 nan 8.230 nan 0.000 0.477 439 P HA -0.134 nan 4.420 nan 0.000 0.217 439 P C 0.221 177.503 177.300 -0.030 0.000 1.150 439 P CA 1.173 64.258 63.100 -0.025 0.000 0.832 439 P CB 0.185 31.876 31.700 -0.015 0.000 0.787 440 Q N -0.120 119.651 119.800 -0.048 0.000 2.464 440 Q HA 0.322 4.662 4.340 0.000 0.000 0.256 440 Q C -2.711 173.211 176.000 -0.129 0.000 1.020 440 Q CA -2.566 53.203 55.803 -0.057 0.000 0.716 440 Q CB 0.778 29.500 28.738 -0.027 0.000 1.230 440 Q HN 0.064 nan 8.270 nan 0.000 0.494 441 P HA 0.210 nan 4.420 nan 0.000 0.271 441 P C -0.219 176.782 177.300 -0.499 0.000 1.216 441 P CA -0.366 62.483 63.100 -0.418 0.000 0.776 441 P CB 0.736 32.046 31.700 -0.649 0.000 0.881 442 I N 3.339 123.702 120.570 -0.346 0.000 2.416 442 I HA 0.131 4.301 4.170 0.000 0.000 0.288 442 I C 0.247 176.179 176.117 -0.308 0.000 1.051 442 I CA -0.330 60.824 61.300 -0.242 0.000 1.375 442 I CB -0.544 37.387 38.000 -0.114 0.000 1.407 442 I HN 0.368 nan 8.210 nan 0.000 0.516 443 Y N 4.942 125.236 120.300 -0.009 0.000 2.320 443 Y HA 0.283 4.833 4.550 0.000 0.000 0.324 443 Y C 0.877 176.776 175.900 -0.002 0.000 1.190 443 Y CA -0.317 57.781 58.100 -0.003 0.000 1.215 443 Y CB 0.995 39.460 38.460 0.008 0.000 1.221 443 Y HN 0.531 nan 8.280 nan 0.000 0.486 444 N N 3.390 122.181 118.700 0.152 0.000 2.716 444 N HA 0.228 4.968 4.740 0.000 0.000 0.245 444 N C -3.036 172.527 175.510 0.089 0.000 1.495 444 N CA -1.434 51.672 53.050 0.093 0.000 0.759 444 N CB 0.709 39.222 38.487 0.044 0.000 1.261 444 N HN 0.331 nan 8.380 nan 0.000 0.515 445 P HA 0.070 nan 4.420 nan 0.000 0.271 445 P C 0.356 177.704 177.300 0.080 0.000 1.226 445 P CA 0.095 63.254 63.100 0.098 0.000 0.765 445 P CB 0.828 32.594 31.700 0.111 0.000 0.835 446 T N -0.882 113.713 114.554 0.069 0.000 2.748 446 T HA 0.013 4.363 4.350 0.000 0.000 0.304 446 T C 1.271 176.015 174.700 0.074 0.000 1.041 446 T CA -0.296 61.840 62.100 0.060 0.000 1.033 446 T CB 0.728 69.625 68.868 0.049 0.000 0.995 446 T HN 0.466 nan 8.240 nan 0.000 0.536 447 E N -0.023 120.218 120.200 0.068 0.000 2.219 447 E HA -0.257 4.093 4.350 0.000 0.000 0.198 447 E C 2.137 178.787 176.600 0.083 0.000 0.998 447 E CA 1.525 57.973 56.400 0.080 0.000 0.818 447 E CB -0.091 29.648 29.700 0.065 0.000 0.741 447 E HN 0.777 nan 8.360 nan 0.000 0.477 448 Q N 0.270 120.113 119.800 0.072 0.000 2.163 448 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 448 Q C 1.411 177.458 176.000 0.078 0.000 0.954 448 Q CA 1.593 57.441 55.803 0.074 0.000 0.851 448 Q CB 0.059 28.831 28.738 0.056 0.000 0.928 448 Q HN 0.223 nan 8.270 nan 0.000 0.459 449 D N 0.240 120.682 120.400 0.070 0.000 2.149 449 D HA -0.191 4.449 4.640 0.000 0.000 0.194 449 D C 1.706 178.047 176.300 0.068 0.000 1.001 449 D CA 1.437 55.477 54.000 0.068 0.000 0.849 449 D CB -0.089 40.753 40.800 0.070 0.000 0.939 449 D HN 0.372 nan 8.370 nan 0.000 0.449 450 I N 0.299 120.915 120.570 0.077 0.000 2.233 450 I HA -0.177 3.993 4.170 0.000 0.000 0.243 450 I C 2.420 178.559 176.117 0.036 0.000 1.093 450 I CA 0.457 61.787 61.300 0.050 0.000 1.380 450 I CB -0.022 38.038 38.000 0.100 0.000 1.067 450 I HN -0.066 nan 8.210 nan 0.000 0.413 451 I N 0.837 121.458 120.570 0.085 0.000 2.151 451 I HA -0.375 3.795 4.170 0.000 0.000 0.243 451 I C 2.021 178.299 176.117 0.269 0.000 1.080 451 I CA 1.568 62.953 61.300 0.143 0.000 1.339 451 I CB -0.497 37.628 38.000 0.208 0.000 1.039 451 I HN 0.280 nan 8.210 nan 0.000 0.409 452 D N 0.606 121.131 120.400 0.209 0.000 2.123 452 D HA -0.181 4.459 4.640 0.000 0.000 0.196 452 D C 2.267 178.661 176.300 0.157 0.000 0.992 452 D CA 1.329 55.444 54.000 0.192 0.000 0.833 452 D CB -0.336 40.519 40.800 0.092 0.000 0.954 452 D HN 0.329 nan 8.370 nan 0.000 0.455 453 L N 0.289 121.554 121.223 0.070 0.000 2.109 453 L HA -0.098 4.243 4.340 0.000 0.000 0.207 453 L C 2.286 179.139 176.870 -0.029 0.000 1.086 453 L CA 0.977 55.820 54.840 0.006 0.000 0.760 453 L CB -0.151 41.882 42.059 -0.044 0.000 0.910 453 L HN -0.027 nan 8.230 nan 0.000 0.437 454 K N -0.316 120.040 120.400 -0.073 0.000 2.063 454 K HA -0.182 4.138 4.320 0.000 0.000 0.208 454 K C 2.004 178.511 176.600 -0.156 0.000 1.048 454 K CA 1.533 57.720 56.287 -0.167 0.000 0.928 454 K CB -0.289 32.059 32.500 -0.254 0.000 0.713 454 K HN 0.105 nan 8.250 nan 0.000 0.442 455 F N 1.105 121.033 119.950 -0.035 0.000 2.113 455 F HA -0.187 4.341 4.527 0.000 0.000 0.297 455 F C 2.614 178.400 175.800 -0.023 0.000 1.103 455 F CA 1.110 59.096 58.000 -0.024 0.000 1.248 455 F CB -0.387 38.604 39.000 -0.014 0.000 0.999 455 F HN 0.037 nan 8.300 nan 0.000 0.475 456 A N 0.371 123.288 122.820 0.163 0.000 1.908 456 A HA -0.179 4.141 4.320 0.000 0.000 0.218 456 A C 2.174 179.780 177.584 0.036 0.000 1.181 456 A CA 1.786 53.871 52.037 0.080 0.000 0.627 456 A CB -1.074 17.957 19.000 0.051 0.000 0.818 456 A HN 0.427 nan 8.150 nan 0.000 0.445 457 I N -0.517 120.055 120.570 0.003 0.000 2.286 457 I HA -0.197 3.973 4.170 0.000 0.000 0.245 457 I C 2.897 179.000 176.117 -0.023 0.000 1.104 457 I CA 0.917 62.203 61.300 -0.023 0.000 1.397 457 I CB -0.335 37.629 38.000 -0.059 0.000 1.072 457 I HN 0.332 nan 8.210 nan 0.000 0.417 458 A N 0.162 122.962 122.820 -0.034 0.000 2.019 458 A HA -0.267 4.053 4.320 0.000 0.000 0.219 458 A C 1.873 179.461 177.584 0.008 0.000 1.164 458 A CA 2.205 54.221 52.037 -0.034 0.000 0.644 458 A CB -0.501 18.451 19.000 -0.080 0.000 0.805 458 A HN 0.468 nan 8.150 nan 0.000 0.449 459 D N -0.834 119.588 120.400 0.037 0.000 2.349 459 D HA -0.012 4.628 4.640 0.000 0.000 0.214 459 D C 1.796 178.111 176.300 0.026 0.000 1.063 459 D CA 0.894 54.919 54.000 0.043 0.000 0.847 459 D CB -0.033 40.808 40.800 0.068 0.000 0.933 459 D HN 0.392 nan 8.370 nan 0.000 0.513 460 S N -1.146 114.564 115.700 0.016 0.000 2.515 460 S HA 0.130 4.600 4.470 0.000 0.000 0.231 460 S C 1.998 176.603 174.600 0.009 0.000 0.987 460 S CA 0.672 58.879 58.200 0.012 0.000 0.936 460 S CB -0.372 62.831 63.200 0.005 0.000 0.766 460 S HN 0.413 nan 8.310 nan 0.000 0.528 461 G N 0.693 109.498 108.800 0.008 0.000 2.179 461 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 461 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 461 G C -0.022 174.880 174.900 0.003 0.000 0.977 461 G CA 0.214 45.318 45.100 0.006 0.000 0.641 461 G HN 0.551 nan 8.290 nan 0.000 0.533 462 L N 2.076 123.300 121.223 0.002 0.000 2.453 462 L HA 0.427 4.768 4.340 0.000 0.000 0.272 462 L C 1.512 178.381 176.870 -0.002 0.000 1.182 462 L CA 0.257 55.098 54.840 0.002 0.000 0.858 462 L CB 0.952 43.013 42.059 0.003 0.000 1.120 462 L HN 0.473 nan 8.230 nan 0.000 0.474 463 S N 1.750 117.450 115.700 -0.000 0.000 2.632 463 S HA 0.194 4.664 4.470 0.000 0.000 0.267 463 S C 1.242 175.835 174.600 -0.011 0.000 1.276 463 S CA -0.985 57.211 58.200 -0.007 0.000 0.998 463 S CB 1.609 64.806 63.200 -0.004 0.000 0.953 463 S HN 0.341 nan 8.310 nan 0.000 0.547 464 V N 2.195 122.094 119.914 -0.025 0.000 2.277 464 V HA -0.234 3.886 4.120 0.000 0.000 0.253 464 V C 2.788 178.867 176.094 -0.025 0.000 1.067 464 V CA 2.691 64.967 62.300 -0.040 0.000 1.047 464 V CB -1.462 30.325 31.823 -0.061 0.000 0.649 464 V HN 0.982 nan 8.190 nan 0.000 0.447 465 S N -0.954 114.737 115.700 -0.014 0.000 2.383 465 S HA -0.198 4.273 4.470 0.000 0.000 0.227 465 S C 1.886 176.510 174.600 0.039 0.000 1.026 465 S CA 1.523 59.726 58.200 0.005 0.000 0.981 465 S CB -0.254 62.947 63.200 0.002 0.000 0.818 465 S HN 0.723 nan 8.310 nan 0.000 0.472 466 E N 1.060 121.280 120.200 0.034 0.000 2.072 466 E HA -0.046 4.304 4.350 0.000 0.000 0.191 466 E C 2.008 178.649 176.600 0.068 0.000 0.985 466 E CA 0.831 57.261 56.400 0.050 0.000 0.801 466 E CB -0.259 29.460 29.700 0.032 0.000 0.750 466 E HN 0.378 nan 8.360 nan 0.000 0.452 467 L N 0.349 121.603 121.223 0.050 0.000 1.976 467 L HA -0.200 4.140 4.340 0.000 0.000 0.209 467 L C 2.486 179.437 176.870 0.135 0.000 1.071 467 L CA 0.865 55.743 54.840 0.064 0.000 0.746 467 L CB -0.584 41.488 42.059 0.021 0.000 0.890 467 L HN 0.048 nan 8.230 nan 0.000 0.432 468 V N -0.728 119.259 119.914 0.121 0.000 2.282 468 V HA -0.327 3.793 4.120 0.000 0.000 0.249 468 V C 2.650 178.966 176.094 0.370 0.000 1.057 468 V CA 2.118 64.559 62.300 0.234 0.000 1.032 468 V CB -0.408 31.448 31.823 0.054 0.000 0.645 468 V HN 0.386 nan 8.190 nan 0.000 0.447 469 S N -0.688 115.154 115.700 0.237 0.000 2.353 469 S HA -0.216 4.254 4.470 0.000 0.000 0.222 469 S C 1.984 176.737 174.600 0.255 0.000 1.035 469 S CA 1.702 60.050 58.200 0.248 0.000 1.025 469 S CB -0.408 62.890 63.200 0.164 0.000 0.902 469 S HN 0.405 nan 8.310 nan 0.000 0.440 470 V N 1.626 121.649 119.914 0.181 0.000 2.490 470 V HA -0.152 3.968 4.120 0.000 0.000 0.250 470 V C 2.282 178.456 176.094 0.133 0.000 1.061 470 V CA 1.860 64.239 62.300 0.132 0.000 1.064 470 V CB -0.834 31.038 31.823 0.081 0.000 0.670 470 V HN 0.489 nan 8.190 nan 0.000 0.461 471 A N -0.575 122.365 122.820 0.199 0.000 1.897 471 A HA -0.200 4.120 4.320 0.000 0.000 0.215 471 A C 2.191 179.801 177.584 0.044 0.000 1.181 471 A CA 1.593 53.718 52.037 0.145 0.000 0.620 471 A CB -0.927 18.249 19.000 0.292 0.000 0.821 471 A HN 0.823 nan 8.150 nan 0.000 0.443 472 W N 0.856 122.158 121.300 0.004 0.000 2.355 472 W HA -0.185 4.475 4.660 -0.000 0.000 0.309 472 W C 2.337 178.830 176.519 -0.044 0.000 1.206 472 W CA 1.978 59.269 57.345 -0.091 0.000 1.284 472 W CB -0.337 29.169 29.460 0.077 0.000 1.145 472 W HN 0.424 nan 8.180 nan 0.000 0.502 473 A N 0.244 123.151 122.820 0.144 0.000 1.917 473 A HA -0.292 4.028 4.320 0.000 0.000 0.219 473 A C 2.119 179.651 177.584 -0.085 0.000 1.182 473 A CA 2.603 54.671 52.037 0.052 0.000 0.633 473 A CB -1.415 17.653 19.000 0.114 0.000 0.819 473 A HN 0.351 nan 8.150 nan 0.000 0.448 474 S N -0.688 114.957 115.700 -0.093 0.000 2.368 474 S HA 0.012 4.483 4.470 0.000 0.000 0.225 474 S C 2.036 176.513 174.600 -0.205 0.000 1.030 474 S CA 1.550 59.676 58.200 -0.124 0.000 0.999 474 S CB -0.398 62.747 63.200 -0.092 0.000 0.844 474 S HN 0.852 nan 8.310 nan 0.000 0.459 475 A N 0.602 123.218 122.820 -0.340 0.000 2.123 475 A HA 0.159 4.479 4.320 0.000 0.000 0.214 475 A C 2.091 179.378 177.584 -0.494 0.000 1.152 475 A CA 1.203 52.986 52.037 -0.424 0.000 0.728 475 A CB -0.487 18.178 19.000 -0.559 0.000 0.814 475 A HN 0.703 nan 8.150 nan 0.000 0.464 476 S N -0.573 114.758 115.700 -0.615 0.000 2.575 476 S HA -0.045 4.425 4.470 0.000 0.000 0.215 476 S C 1.427 175.864 174.600 -0.272 0.000 0.966 476 S CA 0.933 58.692 58.200 -0.735 0.000 0.911 476 S CB -0.871 61.604 63.200 -1.208 0.000 0.780 476 S HN 0.627 nan 8.310 nan 0.000 0.514 477 T N -1.236 113.243 114.554 -0.124 0.000 3.148 477 T HA 0.219 4.570 4.350 0.000 0.000 0.253 477 T C 0.227 174.936 174.700 0.015 0.000 1.134 477 T CA -0.512 61.596 62.100 0.013 0.000 1.051 477 T CB -0.844 68.070 68.868 0.077 0.000 0.959 477 T HN 0.338 nan 8.240 nan 0.000 0.525 478 F N 3.158 123.016 119.950 -0.152 0.000 2.563 478 F HA 0.347 4.874 4.527 0.000 0.000 0.363 478 F C 0.589 176.339 175.800 -0.084 0.000 1.123 478 F CA -0.601 57.324 58.000 -0.126 0.000 1.307 478 F CB 0.455 39.352 39.000 -0.172 0.000 1.115 478 F HN -0.040 nan 8.300 nan 0.000 0.592 479 R N 4.011 124.030 120.500 -0.801 0.000 2.409 479 R HA 0.258 4.598 4.340 0.000 0.000 0.313 479 R C 0.921 176.734 176.300 -0.812 0.000 0.953 479 R CA -0.193 55.576 56.100 -0.551 0.000 0.849 479 R CB 1.445 31.538 30.300 -0.344 0.000 1.171 479 R HN 0.951 nan 8.270 nan 0.000 0.458 480 G N 1.985 110.606 108.800 -0.298 0.000 2.471 480 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 480 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 480 G C 1.294 176.140 174.900 -0.090 0.000 1.125 480 G CA 0.803 45.889 45.100 -0.024 0.000 0.775 480 G HN 0.721 nan 8.290 nan 0.000 0.548 481 G N 1.456 110.181 108.800 -0.126 0.000 2.491 481 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 481 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 481 G C 1.321 176.144 174.900 -0.128 0.000 1.180 481 G CA 1.615 46.655 45.100 -0.099 0.000 0.774 481 G HN 0.583 nan 8.290 nan 0.000 0.562 482 D N -1.478 118.801 120.400 -0.203 0.000 2.469 482 D HA 0.110 4.750 4.640 0.000 0.000 0.215 482 D C 0.831 176.964 176.300 -0.279 0.000 1.154 482 D CA -0.232 53.641 54.000 -0.211 0.000 0.832 482 D CB -0.191 40.486 40.800 -0.205 0.000 1.008 482 D HN 0.352 nan 8.370 nan 0.000 0.506 483 K N -0.050 120.148 120.400 -0.336 0.000 3.209 483 K HA -0.175 4.146 4.320 0.000 0.000 0.289 483 K C -0.096 176.313 176.600 -0.319 0.000 1.191 483 K CA 0.573 56.693 56.287 -0.278 0.000 0.851 483 K CB -0.880 31.561 32.500 -0.098 0.000 1.242 483 K HN 0.212 nan 8.250 nan 0.000 0.480 484 R N 0.330 120.511 120.500 -0.531 0.000 2.608 484 R HA 0.607 4.947 4.340 0.000 0.000 0.255 484 R C 1.060 177.131 176.300 -0.382 0.000 1.086 484 R CA 0.526 56.313 56.100 -0.521 0.000 1.125 484 R CB 0.680 30.477 30.300 -0.839 0.000 1.193 484 R HN 0.348 nan 8.270 nan 0.000 0.553 485 G N -0.850 107.851 108.800 -0.165 0.000 2.760 485 G HA2 0.214 4.174 3.960 0.000 0.000 0.246 485 G HA3 0.214 4.174 3.960 0.000 0.000 0.246 485 G C 0.056 175.040 174.900 0.140 0.000 1.359 485 G CA 0.023 45.123 45.100 0.001 0.000 0.861 485 G HN 1.159 nan 8.290 nan 0.000 0.541 486 G N -2.674 106.184 108.800 0.098 0.000 2.498 486 G HA2 0.476 4.436 3.960 0.000 0.000 0.651 486 G HA3 0.476 4.436 3.960 0.000 0.000 0.651 486 G C 0.953 175.824 174.900 -0.048 0.000 1.284 486 G CA 1.142 46.262 45.100 0.033 0.000 0.950 486 G HN 2.444 nan 8.290 nan 0.000 0.511 487 A N -0.456 122.298 122.820 -0.110 0.000 2.072 487 A HA 0.316 4.636 4.320 0.000 0.000 0.216 487 A C 1.257 178.802 177.584 -0.064 0.000 1.156 487 A CA 1.532 53.505 52.037 -0.106 0.000 0.701 487 A CB -0.284 18.630 19.000 -0.144 0.000 0.816 487 A HN 1.053 nan 8.150 nan 0.000 0.458 488 N N -0.024 118.644 118.700 -0.052 0.000 2.483 488 N HA 0.331 5.072 4.740 0.000 0.000 0.264 488 N C 1.107 176.620 175.510 0.004 0.000 1.197 488 N CA 1.530 54.566 53.050 -0.023 0.000 0.927 488 N CB 0.699 39.177 38.487 -0.015 0.000 1.065 488 N HN 0.560 nan 8.380 nan 0.000 0.461 489 G N 2.532 111.335 108.800 0.006 0.000 2.313 489 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 489 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 489 G C 0.403 175.298 174.900 -0.010 0.000 1.023 489 G CA 0.358 45.465 45.100 0.011 0.000 0.626 489 G HN 1.628 nan 8.290 nan 0.000 0.503 490 A N -0.363 122.443 122.820 -0.025 0.000 2.822 490 A HA -0.258 4.062 4.320 0.000 0.000 0.287 490 A C 1.572 179.123 177.584 -0.055 0.000 1.479 490 A CA 2.314 54.327 52.037 -0.039 0.000 0.779 490 A CB -1.895 17.086 19.000 -0.032 0.000 1.022 490 A HN 1.170 nan 8.150 nan 0.000 0.532 491 R N -1.301 119.161 120.500 -0.063 0.000 2.200 491 R HA -0.138 4.202 4.340 0.000 0.000 0.234 491 R C 2.003 178.211 176.300 -0.154 0.000 1.127 491 R CA 1.442 57.483 56.100 -0.098 0.000 0.989 491 R CB -0.360 29.886 30.300 -0.091 0.000 0.869 491 R HN 0.695 nan 8.270 nan 0.000 0.459 492 L N 0.982 122.121 121.223 -0.139 0.000 2.081 492 L HA -0.192 4.149 4.340 0.000 0.000 0.212 492 L C 2.118 178.911 176.870 -0.128 0.000 1.080 492 L CA 1.999 56.750 54.840 -0.149 0.000 0.754 492 L CB -0.515 41.489 42.059 -0.092 0.000 0.893 492 L HN 0.146 nan 8.230 nan 0.000 0.433 493 A N -1.500 121.265 122.820 -0.093 0.000 2.167 493 A HA 0.189 4.509 4.320 0.000 0.000 0.214 493 A C 1.025 178.562 177.584 -0.080 0.000 1.151 493 A CA 0.412 52.407 52.037 -0.070 0.000 0.735 493 A CB -0.486 18.486 19.000 -0.047 0.000 0.802 493 A HN 0.408 nan 8.150 nan 0.000 0.467 494 L N -0.972 120.187 121.223 -0.107 0.000 2.331 494 L HA 0.506 4.846 4.340 0.000 0.000 0.268 494 L C 0.109 176.887 176.870 -0.152 0.000 1.015 494 L CA -1.171 53.605 54.840 -0.106 0.000 0.807 494 L CB 0.589 42.591 42.059 -0.094 0.000 1.293 494 L HN 0.072 nan 8.230 nan 0.000 0.451 495 M N 1.825 121.351 119.600 -0.124 0.000 2.250 495 M HA 0.222 4.702 4.480 0.000 0.000 0.344 495 M C -1.568 174.640 176.300 -0.153 0.000 1.150 495 M CA -2.082 53.136 55.300 -0.136 0.000 1.147 495 M CB 0.625 33.181 32.600 -0.072 0.000 1.498 495 M HN 0.338 nan 8.290 nan 0.000 0.461 496 P HA 0.015 nan 4.420 nan 0.000 0.240 496 P C 0.854 177.807 177.300 -0.578 0.000 1.190 496 P CA 0.834 63.810 63.100 -0.208 0.000 0.781 496 P CB 0.289 31.998 31.700 0.014 0.000 0.931 497 Q N 0.239 119.526 119.800 -0.855 0.000 2.124 497 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 497 Q C 2.386 177.983 176.000 -0.671 0.000 0.977 497 Q CA 1.211 56.193 55.803 -1.368 0.000 0.850 497 Q CB -0.359 27.772 28.738 -1.011 0.000 0.901 497 Q HN 0.160 nan 8.270 nan 0.000 0.429 498 R N 0.770 121.052 120.500 -0.364 0.000 2.170 498 R HA -0.184 4.156 4.340 0.000 0.000 0.242 498 R C 0.560 176.806 176.300 -0.090 0.000 1.145 498 R CA 1.730 57.727 56.100 -0.171 0.000 0.984 498 R CB 0.104 30.334 30.300 -0.116 0.000 0.869 498 R HN 0.145 nan 8.270 nan 0.000 0.455 499 D N -1.626 118.717 120.400 -0.095 0.000 2.398 499 D HA 0.040 4.680 4.640 0.000 0.000 0.210 499 D C -0.739 175.675 176.300 0.190 0.000 1.094 499 D CA -0.161 53.863 54.000 0.041 0.000 0.839 499 D CB 0.224 41.050 40.800 0.044 0.000 0.963 499 D HN 0.109 nan 8.370 nan 0.000 0.506 500 W N 1.849 123.153 121.300 0.005 0.000 2.257 500 W HA 0.024 4.685 4.660 0.002 0.000 0.337 500 W C 1.363 177.877 176.519 -0.008 0.000 1.321 500 W CA -0.693 56.647 57.345 -0.009 0.000 1.267 500 W CB 0.215 29.651 29.460 -0.039 0.000 1.187 500 W HN 0.013 nan 8.180 nan 0.000 0.565 501 D N 1.538 122.061 120.400 0.205 0.000 2.133 501 D HA -0.191 4.449 4.640 0.000 0.000 0.195 501 D C 2.149 178.510 176.300 0.101 0.000 0.997 501 D CA 1.379 55.478 54.000 0.166 0.000 0.840 501 D CB -0.377 40.546 40.800 0.205 0.000 0.947 501 D HN 0.244 nan 8.370 nan 0.000 0.452 502 V N 1.121 120.893 119.914 -0.235 0.000 2.913 502 V HA -0.145 3.976 4.120 0.000 0.000 0.260 502 V C 1.154 177.266 176.094 0.029 0.000 1.098 502 V CA 1.413 63.422 62.300 -0.485 0.000 1.121 502 V CB -0.258 30.925 31.823 -1.066 0.000 0.714 502 V HN 0.113 nan 8.190 nan 0.000 0.487 503 N N 0.063 118.840 118.700 0.127 0.000 2.336 503 N HA 0.206 4.946 4.740 0.000 0.000 0.189 503 N C 1.683 177.276 175.510 0.139 0.000 1.113 503 N CA 0.894 54.034 53.050 0.151 0.000 0.858 503 N CB 0.335 38.906 38.487 0.139 0.000 0.970 503 N HN 0.527 nan 8.380 nan 0.000 0.471 504 A N 0.933 123.847 122.820 0.158 0.000 1.948 504 A HA -0.109 4.211 4.320 0.000 0.000 0.220 504 A C 2.241 179.880 177.584 0.093 0.000 1.177 504 A CA 2.015 54.124 52.037 0.121 0.000 0.636 504 A CB -0.474 18.603 19.000 0.130 0.000 0.815 504 A HN 0.293 nan 8.150 nan 0.000 0.449 505 A N -0.778 122.106 122.820 0.107 0.000 1.975 505 A HA 0.393 4.713 4.320 0.000 0.000 0.215 505 A C 2.414 180.051 177.584 0.088 0.000 1.170 505 A CA 1.418 53.504 52.037 0.081 0.000 0.656 505 A CB -0.763 18.281 19.000 0.073 0.000 0.821 505 A HN 0.968 nan 8.150 nan 0.000 0.449 506 A N -0.383 122.505 122.820 0.113 0.000 1.902 506 A HA -0.025 4.295 4.320 0.000 0.000 0.217 506 A C 1.944 179.569 177.584 0.068 0.000 1.181 506 A CA 1.794 53.894 52.037 0.105 0.000 0.623 506 A CB -0.749 18.324 19.000 0.122 0.000 0.818 506 A HN 0.410 nan 8.150 nan 0.000 0.443 507 V N -0.152 119.796 119.914 0.057 0.000 3.510 507 V HA -0.060 4.060 4.120 0.000 0.000 0.270 507 V C 2.214 178.325 176.094 0.030 0.000 1.201 507 V CA 1.010 63.330 62.300 0.034 0.000 1.166 507 V CB -0.915 30.924 31.823 0.026 0.000 0.825 507 V HN 0.474 nan 8.190 nan 0.000 0.484 508 R N 0.328 120.849 120.500 0.036 0.000 2.235 508 R HA 0.010 4.350 4.340 0.000 0.000 0.213 508 R C 2.013 178.328 176.300 0.024 0.000 1.059 508 R CA 1.141 57.258 56.100 0.029 0.000 0.997 508 R CB -0.092 30.226 30.300 0.030 0.000 0.884 508 R HN 0.521 nan 8.270 nan 0.000 0.462 509 A N -0.026 122.810 122.820 0.027 0.000 2.267 509 A HA 0.128 4.448 4.320 0.000 0.000 0.213 509 A C 1.813 179.405 177.584 0.013 0.000 1.192 509 A CA -0.041 52.009 52.037 0.022 0.000 0.851 509 A CB 0.107 19.125 19.000 0.030 0.000 0.881 509 A HN 0.137 nan 8.150 nan 0.000 0.494 510 L N -0.154 121.076 121.223 0.011 0.000 2.044 510 L HA -0.062 4.278 4.340 0.000 0.000 0.205 510 L C -0.573 176.297 176.870 0.000 0.000 1.075 510 L CA 1.352 56.194 54.840 0.003 0.000 0.747 510 L CB -1.305 40.753 42.059 -0.002 0.000 0.903 510 L HN 0.190 nan 8.230 nan 0.000 0.435 511 P HA -0.191 nan 4.420 nan 0.000 0.216 511 P C 1.942 179.245 177.300 0.004 0.000 1.157 511 P CA 1.401 64.503 63.100 0.004 0.000 0.880 511 P CB 0.061 31.765 31.700 0.006 0.000 0.791 512 V N -1.172 118.745 119.914 0.004 0.000 2.548 512 V HA -0.156 3.964 4.120 0.000 0.000 0.249 512 V C 2.330 178.423 176.094 -0.001 0.000 1.055 512 V CA 1.417 63.719 62.300 0.004 0.000 1.065 512 V CB -0.945 30.881 31.823 0.005 0.000 0.681 512 V HN 0.049 nan 8.190 nan 0.000 0.462 513 L N -0.777 120.444 121.223 -0.004 0.000 2.095 513 L HA -0.105 4.235 4.340 0.000 0.000 0.204 513 L C 2.441 179.302 176.870 -0.015 0.000 1.080 513 L CA 1.355 56.187 54.840 -0.012 0.000 0.759 513 L CB -0.681 41.370 42.059 -0.015 0.000 0.914 513 L HN 0.308 nan 8.230 nan 0.000 0.439 514 E N 0.477 120.671 120.200 -0.010 0.000 2.097 514 E HA -0.294 4.056 4.350 0.000 0.000 0.196 514 E C 2.173 178.772 176.600 -0.002 0.000 1.000 514 E CA 1.466 57.861 56.400 -0.008 0.000 0.804 514 E CB -0.066 29.632 29.700 -0.004 0.000 0.740 514 E HN 0.301 nan 8.360 nan 0.000 0.454 515 K N 0.896 121.297 120.400 0.001 0.000 2.057 515 K HA -0.139 4.181 4.320 0.000 0.000 0.206 515 K C 2.082 178.686 176.600 0.006 0.000 1.050 515 K CA 1.035 57.325 56.287 0.006 0.000 0.935 515 K CB -0.073 32.432 32.500 0.007 0.000 0.715 515 K HN 0.087 nan 8.250 nan 0.000 0.439 516 I N 1.445 122.015 120.570 0.000 0.000 2.286 516 I HA -0.268 3.902 4.170 0.000 0.000 0.248 516 I C 2.844 178.956 176.117 -0.007 0.000 1.115 516 I CA 0.991 62.291 61.300 -0.002 0.000 1.392 516 I CB -0.205 37.790 38.000 -0.008 0.000 1.065 516 I HN 0.344 nan 8.210 nan 0.000 0.418 517 Q N 1.902 121.692 119.800 -0.017 0.000 2.084 517 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 517 Q C 2.057 178.059 176.000 0.002 0.000 0.978 517 Q CA 1.959 57.745 55.803 -0.029 0.000 0.844 517 Q CB -0.012 28.699 28.738 -0.044 0.000 0.898 517 Q HN 0.628 nan 8.270 nan 0.000 0.426 518 K N 0.025 120.435 120.400 0.016 0.000 2.305 518 K HA -0.070 4.250 4.320 0.000 0.000 0.199 518 K C 1.676 178.298 176.600 0.038 0.000 1.047 518 K CA 1.151 57.459 56.287 0.035 0.000 0.976 518 K CB -0.156 32.363 32.500 0.032 0.000 0.765 518 K HN 0.242 nan 8.250 nan 0.000 0.474 519 E N 1.443 121.660 120.200 0.028 0.000 2.371 519 E HA -0.068 4.283 4.350 0.000 0.000 0.194 519 E C 1.645 178.266 176.600 0.034 0.000 1.012 519 E CA 0.717 57.136 56.400 0.030 0.000 0.860 519 E CB 0.232 29.947 29.700 0.024 0.000 0.811 519 E HN 0.248 nan 8.360 nan 0.000 0.502 520 S N -0.371 115.348 115.700 0.033 0.000 2.412 520 S HA 0.173 4.643 4.470 0.000 0.000 0.223 520 S C 1.724 176.362 174.600 0.064 0.000 1.048 520 S CA 1.205 59.427 58.200 0.037 0.000 0.954 520 S CB -0.335 62.876 63.200 0.018 0.000 0.840 520 S HN 0.578 nan 8.310 nan 0.000 0.503 521 G N 1.416 110.270 108.800 0.089 0.000 2.196 521 G HA2 -0.263 3.697 3.960 0.000 0.000 0.268 521 G HA3 -0.263 3.697 3.960 0.000 0.000 0.268 521 G C 0.908 175.983 174.900 0.292 0.000 0.975 521 G CA 0.983 46.190 45.100 0.179 0.000 0.648 521 G HN 0.510 nan 8.290 nan 0.000 0.538 522 K N -0.298 120.203 120.400 0.170 0.000 2.352 522 K HA 0.602 4.922 4.320 0.000 0.000 0.194 522 K C 1.047 177.725 176.600 0.129 0.000 1.038 522 K CA 1.109 57.511 56.287 0.191 0.000 1.023 522 K CB 0.771 33.329 32.500 0.096 0.000 0.840 522 K HN 1.006 nan 8.250 nan 0.000 0.519 523 A N 0.937 123.605 122.820 -0.253 0.000 2.594 523 A HA 0.518 4.839 4.320 0.000 0.000 0.291 523 A C -0.469 176.453 177.584 -1.103 0.000 1.105 523 A CA -0.626 51.038 52.037 -0.623 0.000 0.694 523 A CB 1.062 19.944 19.000 -0.197 0.000 1.291 523 A HN 0.099 nan 8.150 nan 0.000 0.410 524 S N 0.057 115.179 115.700 -0.963 0.000 2.593 524 S HA 0.314 4.784 4.470 0.000 0.000 0.269 524 S C 1.092 175.537 174.600 -0.259 0.000 1.334 524 S CA -0.017 57.842 58.200 -0.569 0.000 1.015 524 S CB 0.571 63.638 63.200 -0.221 0.000 0.912 524 S HN 1.437 nan 8.310 nan 0.000 0.541 525 L N 2.094 123.229 121.223 -0.147 0.000 2.013 525 L HA -0.078 4.262 4.340 0.000 0.000 0.212 525 L C 2.640 179.476 176.870 -0.058 0.000 1.073 525 L CA 2.517 57.309 54.840 -0.080 0.000 0.753 525 L CB -1.615 40.417 42.059 -0.045 0.000 0.890 525 L HN 0.961 nan 8.230 nan 0.000 0.432 526 A N -1.003 121.789 122.820 -0.047 0.000 1.917 526 A HA -0.281 4.039 4.320 0.000 0.000 0.219 526 A C 2.082 179.665 177.584 -0.001 0.000 1.182 526 A CA 2.135 54.156 52.037 -0.027 0.000 0.633 526 A CB -0.942 18.046 19.000 -0.021 0.000 0.819 526 A HN 0.547 nan 8.150 nan 0.000 0.448 527 D N -0.290 120.113 120.400 0.006 0.000 2.117 527 D HA -0.077 4.563 4.640 0.000 0.000 0.198 527 D C 1.835 178.187 176.300 0.086 0.000 0.982 527 D CA 1.020 55.096 54.000 0.126 0.000 0.828 527 D CB -0.266 40.615 40.800 0.136 0.000 0.967 527 D HN 0.516 nan 8.370 nan 0.000 0.464 528 I N 0.337 120.891 120.570 -0.027 0.000 2.394 528 I HA -0.189 3.981 4.170 0.000 0.000 0.251 528 I C 2.233 178.315 176.117 -0.059 0.000 1.136 528 I CA 0.471 61.724 61.300 -0.078 0.000 1.425 528 I CB -0.014 37.937 38.000 -0.082 0.000 1.079 528 I HN -0.020 nan 8.210 nan 0.000 0.425 529 I N -0.042 120.513 120.570 -0.025 0.000 2.226 529 I HA -0.252 3.919 4.170 0.000 0.000 0.245 529 I C 2.404 178.531 176.117 0.016 0.000 1.100 529 I CA 1.177 62.474 61.300 -0.006 0.000 1.374 529 I CB -0.148 37.846 38.000 -0.010 0.000 1.057 529 I HN -0.002 nan 8.210 nan 0.000 0.413 530 V N 0.489 120.424 119.914 0.036 0.000 2.453 530 V HA -0.239 3.881 4.120 0.000 0.000 0.247 530 V C 2.300 178.413 176.094 0.032 0.000 1.048 530 V CA 1.267 63.618 62.300 0.086 0.000 1.049 530 V CB -0.371 31.550 31.823 0.164 0.000 0.672 530 V HN 0.390 nan 8.190 nan 0.000 0.457 531 L N 0.200 121.311 121.223 -0.186 0.000 2.042 531 L HA -0.231 4.109 4.340 0.000 0.000 0.210 531 L C 2.697 179.449 176.870 -0.198 0.000 1.076 531 L CA 2.026 56.585 54.840 -0.469 0.000 0.749 531 L CB -0.678 41.007 42.059 -0.624 0.000 0.893 531 L HN 0.406 nan 8.230 nan 0.000 0.432 532 A N -0.111 122.650 122.820 -0.098 0.000 1.917 532 A HA -0.225 4.095 4.320 0.000 0.000 0.219 532 A C 2.284 179.889 177.584 0.034 0.000 1.182 532 A CA 1.963 53.980 52.037 -0.033 0.000 0.633 532 A CB -1.298 17.701 19.000 -0.002 0.000 0.819 532 A HN 0.527 nan 8.150 nan 0.000 0.448 533 G N -0.940 107.942 108.800 0.137 0.000 2.408 533 G HA2 -0.051 3.909 3.960 0.000 0.000 0.217 533 G HA3 -0.051 3.909 3.960 0.000 0.000 0.217 533 G C 1.490 176.528 174.900 0.229 0.000 1.150 533 G CA 1.099 46.392 45.100 0.321 0.000 0.776 533 G HN 0.329 nan 8.290 nan 0.000 0.542 534 V N 0.575 120.581 119.914 0.154 0.000 2.295 534 V HA -0.178 3.942 4.120 0.000 0.000 0.246 534 V C 3.018 179.068 176.094 -0.073 0.000 1.049 534 V CA 1.566 63.888 62.300 0.036 0.000 1.024 534 V CB -0.378 31.407 31.823 -0.064 0.000 0.648 534 V HN 0.250 nan 8.190 nan 0.000 0.447 535 V N 0.741 120.598 119.914 -0.095 0.000 2.515 535 V HA -0.146 3.974 4.120 0.000 0.000 0.250 535 V C 2.562 178.595 176.094 -0.100 0.000 1.058 535 V CA 2.006 64.236 62.300 -0.117 0.000 1.064 535 V CB -1.248 30.501 31.823 -0.124 0.000 0.675 535 V HN 0.619 nan 8.190 nan 0.000 0.461 536 G N -0.309 108.444 108.800 -0.079 0.000 2.404 536 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 536 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 536 G C 1.661 176.469 174.900 -0.153 0.000 1.174 536 G CA 1.159 46.203 45.100 -0.094 0.000 0.780 536 G HN 0.378 nan 8.290 nan 0.000 0.537 537 V N 0.714 120.503 119.914 -0.208 0.000 2.358 537 V HA -0.138 3.982 4.120 0.000 0.000 0.246 537 V C 2.676 178.663 176.094 -0.178 0.000 1.047 537 V CA 2.065 64.205 62.300 -0.267 0.000 1.035 537 V CB -0.419 31.178 31.823 -0.377 0.000 0.658 537 V HN 0.458 nan 8.190 nan 0.000 0.452 538 E N 0.006 120.121 120.200 -0.141 0.000 2.077 538 E HA -0.235 4.115 4.350 0.000 0.000 0.193 538 E C 2.296 178.838 176.600 -0.096 0.000 0.989 538 E CA 1.182 57.515 56.400 -0.111 0.000 0.800 538 E CB -0.142 29.490 29.700 -0.113 0.000 0.746 538 E HN 0.568 nan 8.360 nan 0.000 0.452 539 K N 0.486 120.826 120.400 -0.100 0.000 2.057 539 K HA -0.093 4.227 4.320 0.000 0.000 0.207 539 K C 2.165 178.719 176.600 -0.077 0.000 1.049 539 K CA 1.068 57.307 56.287 -0.081 0.000 0.931 539 K CB -0.091 32.363 32.500 -0.076 0.000 0.714 539 K HN 0.036 nan 8.250 nan 0.000 0.440 540 A N 1.345 124.102 122.820 -0.104 0.000 1.930 540 A HA -0.056 4.264 4.320 0.000 0.000 0.217 540 A C 2.313 179.849 177.584 -0.081 0.000 1.175 540 A CA 1.668 53.640 52.037 -0.108 0.000 0.627 540 A CB -0.512 18.386 19.000 -0.171 0.000 0.815 540 A HN 0.322 nan 8.150 nan 0.000 0.443 541 A N -0.798 121.970 122.820 -0.086 0.000 1.872 541 A HA -0.056 4.265 4.320 0.000 0.000 0.214 541 A C 2.471 180.044 177.584 -0.019 0.000 1.187 541 A CA 2.000 54.008 52.037 -0.047 0.000 0.614 541 A CB -1.048 17.911 19.000 -0.068 0.000 0.826 541 A HN 0.556 nan 8.150 nan 0.000 0.442 542 S N -0.065 115.615 115.700 -0.033 0.000 2.359 542 S HA -0.150 4.320 4.470 0.000 0.000 0.223 542 S C 2.210 176.807 174.600 -0.005 0.000 1.039 542 S CA 1.926 60.115 58.200 -0.019 0.000 1.042 542 S CB -0.593 62.589 63.200 -0.030 0.000 0.915 542 S HN 0.927 nan 8.310 nan 0.000 0.439 543 A N 1.102 123.914 122.820 -0.014 0.000 1.986 543 A HA 0.086 4.407 4.320 0.000 0.000 0.220 543 A C 2.311 179.902 177.584 0.012 0.000 1.171 543 A CA 1.957 53.989 52.037 -0.007 0.000 0.640 543 A CB -1.190 17.798 19.000 -0.021 0.000 0.811 543 A HN 0.865 nan 8.150 nan 0.000 0.451 544 A N -2.077 120.763 122.820 0.033 0.000 2.206 544 A HA 0.395 4.716 4.320 0.000 0.000 0.211 544 A C 1.788 179.450 177.584 0.130 0.000 1.158 544 A CA 1.266 53.357 52.037 0.090 0.000 0.761 544 A CB -0.852 18.253 19.000 0.174 0.000 0.801 544 A HN 1.943 nan 8.150 nan 0.000 0.473 545 G N -1.696 107.146 108.800 0.071 0.000 2.141 545 G HA2 -0.159 3.801 3.960 0.000 0.000 0.231 545 G HA3 -0.159 3.801 3.960 0.000 0.000 0.231 545 G C -0.128 174.795 174.900 0.038 0.000 0.984 545 G CA 0.138 45.274 45.100 0.060 0.000 0.660 545 G HN 0.437 nan 8.290 nan 0.000 0.525 546 L N 1.298 122.532 121.223 0.018 0.000 2.325 546 L HA 0.569 4.909 4.340 0.000 0.000 0.281 546 L C 0.397 177.256 176.870 -0.018 0.000 1.004 546 L CA -0.766 54.061 54.840 -0.022 0.000 0.823 546 L CB 2.036 44.049 42.059 -0.077 0.000 1.236 546 L HN 0.093 nan 8.230 nan 0.000 0.415 547 S N 3.402 119.094 115.700 -0.013 0.000 2.465 547 S HA 0.495 4.965 4.470 0.000 0.000 0.280 547 S C -0.339 174.259 174.600 -0.003 0.000 1.232 547 S CA -0.025 58.172 58.200 -0.005 0.000 1.066 547 S CB -0.159 63.043 63.200 0.003 0.000 0.929 547 S HN 0.312 nan 8.310 nan 0.000 0.494 548 I N 3.213 123.784 120.570 0.002 0.000 2.692 548 I HA 0.270 4.441 4.170 0.000 0.000 0.293 548 I C -0.539 175.608 176.117 0.050 0.000 1.200 548 I CA -0.484 60.825 61.300 0.017 0.000 1.036 548 I CB 2.191 40.179 38.000 -0.020 0.000 1.258 548 I HN 0.690 nan 8.210 nan 0.000 0.421 549 H N 5.995 125.054 119.070 -0.018 0.000 2.488 549 H HA 0.714 5.270 4.556 0.000 0.000 0.322 549 H C -1.503 173.830 175.328 0.008 0.000 1.078 549 H CA -0.595 55.448 56.048 -0.008 0.000 1.260 549 H CB 1.277 31.038 29.762 -0.001 0.000 1.425 549 H HN 0.286 nan 8.280 nan 0.000 0.471 550 V N 8.088 127.737 119.914 -0.441 0.000 2.364 550 V HA 0.240 4.360 4.120 0.000 0.000 0.272 550 V C -2.013 173.815 176.094 -0.442 0.000 1.036 550 V CA -1.848 60.281 62.300 -0.284 0.000 0.880 550 V CB 0.795 32.549 31.823 -0.115 0.000 0.991 550 V HN 0.885 nan 8.190 nan 0.000 0.460 551 P HA 0.057 nan 4.420 nan 0.000 0.261 551 P C -0.926 176.416 177.300 0.069 0.000 1.183 551 P CA 0.341 63.438 63.100 -0.004 0.000 0.761 551 P CB 0.085 31.824 31.700 0.065 0.000 0.785 552 F N 3.419 123.336 119.950 -0.054 0.000 2.520 552 F HA 0.680 5.207 4.527 0.000 0.000 0.322 552 F C -1.067 174.720 175.800 -0.021 0.000 1.103 552 F CA -1.111 56.864 58.000 -0.042 0.000 0.926 552 F CB 1.573 40.545 39.000 -0.046 0.000 1.154 552 F HN 0.325 nan 8.300 nan 0.000 0.453 553 A N 7.846 130.061 122.820 -1.009 0.000 2.363 553 A HA 0.678 4.998 4.320 0.000 0.000 0.296 553 A C -2.844 174.116 177.584 -1.041 0.000 1.237 553 A CA -1.571 50.002 52.037 -0.773 0.000 0.773 553 A CB 0.267 19.026 19.000 -0.402 0.000 1.153 553 A HN 0.498 nan 8.150 nan 0.000 0.473 554 P HA 0.508 nan 4.420 nan 0.000 0.275 554 P C 0.850 178.023 177.300 -0.211 0.000 1.266 554 P CA 1.006 63.870 63.100 -0.394 0.000 0.793 554 P CB 1.058 32.706 31.700 -0.087 0.000 1.074 555 G N -1.021 107.724 108.800 -0.092 0.000 2.367 555 G HA2 -0.142 3.818 3.960 0.000 0.000 0.181 555 G HA3 -0.142 3.818 3.960 0.000 0.000 0.181 555 G C 0.250 175.135 174.900 -0.025 0.000 1.000 555 G CA -0.539 44.532 45.100 -0.048 0.000 0.693 555 G HN 0.514 nan 8.290 nan 0.000 0.480 556 R N 0.619 121.094 120.500 -0.042 0.000 2.623 556 R HA 0.462 4.803 4.340 0.000 0.000 0.271 556 R C 0.679 176.989 176.300 0.018 0.000 1.043 556 R CA 0.734 56.821 56.100 -0.021 0.000 1.083 556 R CB 1.111 31.393 30.300 -0.030 0.000 0.974 556 R HN 0.607 nan 8.270 nan 0.000 0.436 557 V N -1.435 118.498 119.914 0.032 0.000 3.046 557 V HA 0.471 4.591 4.120 0.000 0.000 0.316 557 V C -0.766 175.354 176.094 0.045 0.000 1.104 557 V CA -1.176 61.164 62.300 0.067 0.000 1.006 557 V CB 2.388 34.258 31.823 0.079 0.000 1.058 557 V HN 0.548 nan 8.190 nan 0.000 0.440 558 D N 1.920 122.356 120.400 0.061 0.000 2.233 558 D HA 0.669 5.310 4.640 0.000 0.000 0.240 558 D C 0.265 176.585 176.300 0.033 0.000 1.074 558 D CA 0.168 54.190 54.000 0.036 0.000 0.838 558 D CB 1.864 42.686 40.800 0.037 0.000 1.124 558 D HN 1.056 nan 8.370 nan 0.000 0.475 559 A N 2.885 125.715 122.820 0.017 0.000 2.272 559 A HA 0.591 4.911 4.320 0.000 0.000 0.275 559 A C 0.630 178.214 177.584 0.000 0.000 1.096 559 A CA -0.539 51.505 52.037 0.011 0.000 0.822 559 A CB 0.719 19.723 19.000 0.008 0.000 1.088 559 A HN 0.633 nan 8.150 nan 0.000 0.495 560 R N -0.256 120.241 120.500 -0.006 0.000 2.923 560 R HA 0.454 4.794 4.340 0.000 0.000 0.252 560 R C 0.310 176.594 176.300 -0.026 0.000 1.130 560 R CA -0.686 55.406 56.100 -0.013 0.000 1.043 560 R CB 0.538 30.835 30.300 -0.006 0.000 1.205 560 R HN 0.604 nan 8.270 nan 0.000 0.495 561 Q N 0.546 120.329 119.800 -0.028 0.000 2.050 561 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 561 Q C 1.080 177.056 176.000 -0.041 0.000 0.980 561 Q CA 2.363 58.143 55.803 -0.038 0.000 0.840 561 Q CB -0.185 28.533 28.738 -0.033 0.000 0.898 561 Q HN 0.682 nan 8.270 nan 0.000 0.424 562 D N -0.505 119.876 120.400 -0.033 0.000 2.117 562 D HA -0.143 4.497 4.640 0.000 0.000 0.198 562 D C 1.842 178.117 176.300 -0.042 0.000 0.982 562 D CA 0.921 54.900 54.000 -0.035 0.000 0.828 562 D CB -0.036 40.749 40.800 -0.025 0.000 0.967 562 D HN 0.441 nan 8.370 nan 0.000 0.464 563 Q N 0.101 119.879 119.800 -0.036 0.000 2.152 563 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 563 Q C 2.028 177.990 176.000 -0.063 0.000 0.985 563 Q CA 1.456 57.236 55.803 -0.038 0.000 0.863 563 Q CB -0.031 28.694 28.738 -0.021 0.000 0.904 563 Q HN 0.230 nan 8.270 nan 0.000 0.422 564 T N 0.643 115.155 114.554 -0.069 0.000 2.857 564 T HA -0.092 4.258 4.350 0.000 0.000 0.266 564 T C 1.035 175.654 174.700 -0.135 0.000 1.048 564 T CA 1.113 63.150 62.100 -0.105 0.000 1.139 564 T CB -0.154 68.665 68.868 -0.083 0.000 0.874 564 T HN 0.208 nan 8.240 nan 0.000 0.455 565 D N 0.879 121.222 120.400 -0.097 0.000 2.218 565 D HA -0.009 4.631 4.640 0.000 0.000 0.204 565 D C 1.825 178.063 176.300 -0.104 0.000 0.976 565 D CA 0.456 54.402 54.000 -0.089 0.000 0.853 565 D CB -0.202 40.562 40.800 -0.059 0.000 0.939 565 D HN 0.297 nan 8.370 nan 0.000 0.481 566 I N 0.820 121.327 120.570 -0.105 0.000 2.876 566 I HA -0.034 4.136 4.170 0.000 0.000 0.264 566 I C 0.401 176.435 176.117 -0.139 0.000 1.204 566 I CA 0.370 61.612 61.300 -0.096 0.000 1.485 566 I CB 0.102 38.062 38.000 -0.068 0.000 1.103 566 I HN -0.176 nan 8.210 nan 0.000 0.446 567 E N 0.691 120.755 120.200 -0.227 0.000 2.452 567 E HA -0.036 4.314 4.350 0.000 0.000 0.261 567 E C 0.485 176.879 176.600 -0.343 0.000 0.987 567 E CA 0.177 56.366 56.400 -0.352 0.000 0.926 567 E CB 0.611 29.907 29.700 -0.674 0.000 0.934 567 E HN 0.307 nan 8.360 nan 0.000 0.452 568 M N 4.377 123.860 119.600 -0.194 0.000 2.729 568 M HA 0.164 4.644 4.480 0.000 0.000 0.229 568 M C -0.783 175.534 176.300 0.030 0.000 1.280 568 M CA 0.170 55.429 55.300 -0.068 0.000 1.012 568 M CB -0.442 32.158 32.600 -0.001 0.000 1.603 568 M HN 0.326 nan 8.290 nan 0.000 0.452 569 F N -2.668 117.276 119.950 -0.009 0.000 2.620 569 F HA 0.731 5.257 4.527 -0.000 0.000 0.320 569 F C -0.782 175.018 175.800 0.000 0.000 1.069 569 F CA -1.101 56.893 58.000 -0.011 0.000 0.953 569 F CB 1.195 40.182 39.000 -0.021 0.000 1.322 569 F HN -0.201 nan 8.300 nan 0.000 0.479 570 E N 2.509 122.892 120.200 0.306 0.000 2.191 570 E HA 0.460 4.810 4.350 0.000 0.000 0.263 570 E C -1.780 174.969 176.600 0.249 0.000 0.881 570 E CA -0.756 55.757 56.400 0.189 0.000 0.757 570 E CB 1.904 31.667 29.700 0.105 0.000 1.147 570 E HN 0.759 nan 8.360 nan 0.000 0.414 571 L N 5.399 126.779 121.223 0.262 0.000 2.275 571 L HA 0.402 4.742 4.340 0.000 0.000 0.288 571 L C -0.332 176.689 176.870 0.253 0.000 1.046 571 L CA -0.665 54.323 54.840 0.247 0.000 0.805 571 L CB 0.821 43.053 42.059 0.290 0.000 1.193 571 L HN 0.396 nan 8.230 nan 0.000 0.426 572 L N 2.899 124.208 121.223 0.144 0.000 2.312 572 L HA 0.315 4.655 4.340 0.000 0.000 0.281 572 L C 0.614 177.371 176.870 -0.188 0.000 1.070 572 L CA -0.451 54.409 54.840 0.033 0.000 0.805 572 L CB 0.859 42.906 42.059 -0.020 0.000 1.174 572 L HN 0.574 nan 8.230 nan 0.000 0.434 573 E N 4.940 124.831 120.200 -0.515 0.000 2.585 573 E HA -0.001 4.349 4.350 0.000 0.000 0.252 573 E C -2.038 174.189 176.600 -0.621 0.000 0.981 573 E CA -1.248 54.382 56.400 -1.284 0.000 0.943 573 E CB 0.520 29.489 29.700 -1.219 0.000 0.923 573 E HN 0.287 nan 8.360 nan 0.000 0.486 574 P HA -0.049 nan 4.420 nan 0.000 0.271 574 P C 0.830 178.095 177.300 -0.058 0.000 1.220 574 P CA 0.022 63.015 63.100 -0.178 0.000 0.768 574 P CB 0.541 32.198 31.700 -0.072 0.000 0.848 575 I N 0.090 120.638 120.570 -0.037 0.000 2.928 575 I HA 0.185 4.355 4.170 0.000 0.000 0.266 575 I C 0.264 176.355 176.117 -0.044 0.000 1.234 575 I CA 0.612 61.893 61.300 -0.031 0.000 1.483 575 I CB -0.731 37.233 38.000 -0.061 0.000 1.097 575 I HN 0.199 nan 8.210 nan 0.000 0.455 576 A N 0.892 123.736 122.820 0.041 0.000 2.549 576 A HA 0.627 4.948 4.320 0.000 0.000 0.297 576 A C -1.672 176.037 177.584 0.209 0.000 1.061 576 A CA -0.489 51.590 52.037 0.071 0.000 0.690 576 A CB 1.572 20.566 19.000 -0.010 0.000 1.287 576 A HN 0.235 nan 8.150 nan 0.000 0.402 577 D N 1.371 121.945 120.400 0.290 0.000 2.358 577 D HA 0.424 5.064 4.640 0.000 0.000 0.253 577 D C 1.061 177.521 176.300 0.266 0.000 1.288 577 D CA 0.383 54.577 54.000 0.324 0.000 0.950 577 D CB 1.113 42.127 40.800 0.357 0.000 1.197 577 D HN 0.603 nan 8.370 nan 0.000 0.550 578 G N 1.526 110.426 108.800 0.167 0.000 2.509 578 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 578 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 578 G C 1.078 175.928 174.900 -0.084 0.000 1.124 578 G CA 0.278 45.375 45.100 -0.004 0.000 0.776 578 G HN 0.473 nan 8.290 nan 0.000 0.547 579 F N 0.091 120.083 119.950 0.071 0.000 2.502 579 F HA 0.218 4.745 4.527 0.000 0.000 0.298 579 F C 2.543 178.237 175.800 -0.176 0.000 1.111 579 F CA 0.653 58.570 58.000 -0.137 0.000 1.445 579 F CB 0.309 39.086 39.000 -0.372 0.000 1.081 579 F HN 0.005 nan 8.300 nan 0.000 0.558 580 R N -0.570 120.024 120.500 0.158 0.000 2.508 580 R HA 0.116 4.456 4.340 0.000 0.000 0.300 580 R C -0.011 176.442 176.300 0.254 0.000 0.970 580 R CA -0.146 56.062 56.100 0.181 0.000 1.102 580 R CB 0.073 30.538 30.300 0.274 0.000 1.246 580 R HN -0.061 nan 8.270 nan 0.000 0.539 581 N N 0.985 119.787 118.700 0.169 0.000 2.740 581 N HA -0.266 4.474 4.740 0.000 0.000 0.248 581 N C -1.499 174.158 175.510 0.244 0.000 1.062 581 N CA 0.852 54.006 53.050 0.173 0.000 0.704 581 N CB -1.087 37.497 38.487 0.162 0.000 0.968 581 N HN 0.346 nan 8.380 nan 0.000 0.547 582 Y N 0.655 120.925 120.300 -0.050 0.000 2.331 582 Y HA 0.583 5.133 4.550 0.001 0.000 0.338 582 Y C 0.126 175.900 175.900 -0.209 0.000 0.992 582 Y CA -1.127 56.741 58.100 -0.387 0.000 1.121 582 Y CB 0.834 38.878 38.460 -0.694 0.000 1.184 582 Y HN 0.156 nan 8.280 nan 0.000 0.469 583 R N 4.859 124.876 120.500 -0.805 0.000 2.473 583 R HA 0.643 4.983 4.340 0.000 0.000 0.303 583 R C -0.506 175.338 176.300 -0.760 0.000 1.002 583 R CA 0.181 55.922 56.100 -0.599 0.000 0.884 583 R CB 0.848 31.003 30.300 -0.240 0.000 1.173 583 R HN 0.760 nan 8.270 nan 0.000 0.464 584 A N 5.133 127.521 122.820 -0.720 0.000 1.855 584 A HA 0.053 4.373 4.320 0.000 0.000 0.215 584 A C 0.463 177.903 177.584 -0.241 0.000 1.191 584 A CA 1.441 53.160 52.037 -0.529 0.000 0.613 584 A CB -0.219 18.639 19.000 -0.235 0.000 0.829 584 A HN 0.730 nan 8.150 nan 0.000 0.442 585 R N -1.975 118.422 120.500 -0.171 0.000 2.680 585 R HA 0.663 5.003 4.340 0.000 0.000 0.269 585 R C -1.684 174.565 176.300 -0.084 0.000 1.026 585 R CA -0.819 55.222 56.100 -0.097 0.000 0.889 585 R CB 0.634 30.899 30.300 -0.059 0.000 1.241 585 R HN 0.150 nan 8.270 nan 0.000 0.463 586 L N 2.362 123.550 121.223 -0.058 0.000 2.436 586 L HA 0.332 4.672 4.340 0.000 0.000 0.265 586 L C -0.011 176.838 176.870 -0.035 0.000 1.168 586 L CA 0.836 55.649 54.840 -0.044 0.000 0.815 586 L CB 0.633 42.673 42.059 -0.031 0.000 1.109 586 L HN 0.969 nan 8.230 nan 0.000 0.462 587 D N 0.688 121.071 120.400 -0.029 0.000 3.805 587 D HA -0.055 4.585 4.640 0.000 0.000 0.358 587 D C 0.443 176.732 176.300 -0.017 0.000 1.539 587 D CA -0.538 53.449 54.000 -0.023 0.000 0.948 587 D CB 0.940 41.724 40.800 -0.026 0.000 1.486 587 D HN 0.213 nan 8.370 nan 0.000 0.594 588 V N 0.526 120.431 119.914 -0.015 0.000 2.261 588 V HA -0.077 4.043 4.120 0.000 0.000 0.246 588 V C 1.373 177.461 176.094 -0.011 0.000 1.047 588 V CA 2.229 64.522 62.300 -0.011 0.000 1.015 588 V CB -0.269 31.549 31.823 -0.010 0.000 0.642 588 V HN 0.604 nan 8.190 nan 0.000 0.446 589 S N 0.025 115.717 115.700 -0.014 0.000 2.564 589 S HA 0.193 4.663 4.470 0.000 0.000 0.278 589 S C 0.333 174.925 174.600 -0.013 0.000 1.333 589 S CA 0.069 58.261 58.200 -0.013 0.000 1.048 589 S CB 0.544 63.734 63.200 -0.016 0.000 0.900 589 S HN 0.774 nan 8.310 nan 0.000 0.505 590 T N 2.479 117.027 114.554 -0.010 0.000 2.897 590 T HA 0.225 4.575 4.350 0.000 0.000 0.294 590 T C 1.533 176.225 174.700 -0.013 0.000 1.004 590 T CA -0.501 61.595 62.100 -0.007 0.000 1.106 590 T CB 0.829 69.695 68.868 -0.003 0.000 0.949 590 T HN 0.560 nan 8.240 nan 0.000 0.520 591 T N 1.882 116.432 114.554 -0.008 0.000 2.653 591 T HA -0.196 4.155 4.350 0.000 0.000 0.268 591 T C 2.012 176.697 174.700 -0.025 0.000 1.035 591 T CA 1.978 64.070 62.100 -0.013 0.000 1.154 591 T CB -0.363 68.509 68.868 0.007 0.000 0.862 591 T HN 0.924 nan 8.240 nan 0.000 0.441 592 E N 1.896 122.075 120.200 -0.035 0.000 2.110 592 E HA -0.149 4.202 4.350 0.000 0.000 0.193 592 E C 2.340 178.902 176.600 -0.063 0.000 0.988 592 E CA 1.748 58.103 56.400 -0.074 0.000 0.804 592 E CB -0.630 29.007 29.700 -0.104 0.000 0.745 592 E HN 0.634 nan 8.360 nan 0.000 0.458 593 S N 1.070 116.746 115.700 -0.039 0.000 2.406 593 S HA -0.046 4.424 4.470 0.000 0.000 0.228 593 S C 2.281 176.875 174.600 -0.012 0.000 1.020 593 S CA 0.669 58.854 58.200 -0.026 0.000 0.965 593 S CB -0.601 62.588 63.200 -0.018 0.000 0.798 593 S HN 0.291 nan 8.310 nan 0.000 0.488 594 L N 0.900 122.117 121.223 -0.010 0.000 2.156 594 L HA 0.048 4.388 4.340 0.000 0.000 0.208 594 L C 2.734 179.619 176.870 0.025 0.000 1.095 594 L CA 0.673 55.517 54.840 0.007 0.000 0.770 594 L CB -0.588 41.469 42.059 -0.003 0.000 0.914 594 L HN 0.335 nan 8.230 nan 0.000 0.439 595 L N 0.269 121.489 121.223 -0.004 0.000 2.046 595 L HA -0.214 4.126 4.340 0.000 0.000 0.208 595 L C 2.519 179.404 176.870 0.024 0.000 1.077 595 L CA 1.987 56.816 54.840 -0.020 0.000 0.747 595 L CB -0.535 41.465 42.059 -0.099 0.000 0.896 595 L HN 0.197 nan 8.230 nan 0.000 0.432 596 I N 0.278 120.851 120.570 0.005 0.000 2.286 596 I HA -0.270 3.900 4.170 0.000 0.000 0.248 596 I C 2.252 178.413 176.117 0.074 0.000 1.115 596 I CA 1.396 62.716 61.300 0.033 0.000 1.392 596 I CB -1.001 36.997 38.000 -0.002 0.000 1.065 596 I HN 0.297 nan 8.210 nan 0.000 0.418 597 D N 0.840 121.277 120.400 0.062 0.000 2.084 597 D HA -0.226 4.414 4.640 0.000 0.000 0.194 597 D C 2.153 178.519 176.300 0.110 0.000 0.990 597 D CA 1.236 55.277 54.000 0.068 0.000 0.826 597 D CB 0.115 40.941 40.800 0.044 0.000 0.971 597 D HN -0.086 nan 8.370 nan 0.000 0.453 598 K N 0.644 121.134 120.400 0.151 0.000 2.044 598 K HA -0.103 4.217 4.320 0.000 0.000 0.210 598 K C 1.770 178.554 176.600 0.307 0.000 1.049 598 K CA 1.728 58.159 56.287 0.240 0.000 0.927 598 K CB -0.855 31.854 32.500 0.348 0.000 0.713 598 K HN 0.126 nan 8.250 nan 0.000 0.443 599 A N 0.565 123.597 122.820 0.354 0.000 1.902 599 A HA -0.229 4.091 4.320 0.000 0.000 0.217 599 A C 2.056 179.778 177.584 0.230 0.000 1.181 599 A CA 2.074 54.348 52.037 0.394 0.000 0.623 599 A CB -0.739 18.486 19.000 0.375 0.000 0.818 599 A HN 0.616 nan 8.150 nan 0.000 0.443 600 Q N -0.278 119.620 119.800 0.164 0.000 2.230 600 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 600 Q C 1.766 177.830 176.000 0.106 0.000 0.963 600 Q CA 1.712 57.586 55.803 0.118 0.000 0.866 600 Q CB -0.599 28.190 28.738 0.085 0.000 0.931 600 Q HN 0.724 nan 8.270 nan 0.000 0.452 601 Q N 0.497 120.360 119.800 0.105 0.000 2.096 601 Q HA -0.051 4.290 4.340 0.000 0.000 0.204 601 Q C 1.728 177.816 176.000 0.147 0.000 0.982 601 Q CA 1.530 57.382 55.803 0.082 0.000 0.850 601 Q CB -0.161 28.612 28.738 0.058 0.000 0.901 601 Q HN 0.467 nan 8.270 nan 0.000 0.422 602 L N 0.697 122.009 121.223 0.148 0.000 2.610 602 L HA 0.003 4.343 4.340 0.000 0.000 0.232 602 L C 0.645 177.578 176.870 0.104 0.000 1.149 602 L CA 0.743 55.662 54.840 0.131 0.000 0.872 602 L CB -0.709 41.343 42.059 -0.012 0.000 0.992 602 L HN 0.354 nan 8.230 nan 0.000 0.447 603 T N -2.823 111.808 114.554 0.128 0.000 4.252 603 T HA -0.241 4.109 4.350 0.000 0.000 0.331 603 T C -0.016 174.729 174.700 0.075 0.000 0.771 603 T CA 0.448 62.608 62.100 0.100 0.000 1.939 603 T CB -2.632 66.297 68.868 0.103 0.000 1.907 603 T HN 0.224 nan 8.240 nan 0.000 0.892 604 L N 1.800 123.085 121.223 0.103 0.000 2.375 604 L HA 0.589 4.929 4.340 0.000 0.000 0.271 604 L C 1.645 178.587 176.870 0.120 0.000 1.107 604 L CA -0.398 54.510 54.840 0.114 0.000 0.806 604 L CB 1.170 43.339 42.059 0.183 0.000 1.146 604 L HN 0.600 nan 8.230 nan 0.000 0.447 605 T N -0.909 113.709 114.554 0.106 0.000 2.788 605 T HA 0.297 4.647 4.350 0.000 0.000 0.287 605 T C 1.145 175.931 174.700 0.143 0.000 1.007 605 T CA -0.138 62.025 62.100 0.105 0.000 1.005 605 T CB 1.335 70.253 68.868 0.083 0.000 1.012 605 T HN 0.647 nan 8.240 nan 0.000 0.530 606 A N 1.079 123.975 122.820 0.126 0.000 1.902 606 A HA 0.114 4.434 4.320 0.000 0.000 0.217 606 A C -0.147 177.559 177.584 0.202 0.000 1.181 606 A CA 1.041 53.171 52.037 0.155 0.000 0.623 606 A CB -1.919 17.143 19.000 0.104 0.000 0.818 606 A HN 0.733 nan 8.150 nan 0.000 0.443 607 P HA -0.094 nan 4.420 nan 0.000 0.218 607 P C 1.142 178.589 177.300 0.244 0.000 1.149 607 P CA 1.307 64.513 63.100 0.176 0.000 0.817 607 P CB 0.030 31.793 31.700 0.106 0.000 0.785 608 E N -1.065 119.256 120.200 0.202 0.000 2.046 608 E HA -0.130 4.220 4.350 0.000 0.000 0.190 608 E C 1.985 178.747 176.600 0.270 0.000 0.982 608 E CA 0.846 57.362 56.400 0.193 0.000 0.800 608 E CB -0.501 29.277 29.700 0.131 0.000 0.756 608 E HN 0.150 nan 8.360 nan 0.000 0.449 609 M N 0.590 120.386 119.600 0.326 0.000 2.082 609 M HA -0.217 4.263 4.480 0.000 0.000 0.258 609 M C 1.971 178.508 176.300 0.395 0.000 1.069 609 M CA 1.668 57.241 55.300 0.456 0.000 1.102 609 M CB -0.174 32.682 32.600 0.425 0.000 1.336 609 M HN 0.073 nan 8.290 nan 0.000 0.404 610 T N 0.857 115.649 114.554 0.397 0.000 2.708 610 T HA -0.086 4.264 4.350 0.000 0.000 0.266 610 T C 1.786 176.714 174.700 0.379 0.000 1.037 610 T CA 1.646 63.942 62.100 0.327 0.000 1.146 610 T CB -0.533 68.602 68.868 0.446 0.000 0.865 610 T HN 0.612 nan 8.240 nan 0.000 0.435 611 A N 1.035 124.149 122.820 0.489 0.000 1.933 611 A HA 0.033 4.353 4.320 0.000 0.000 0.218 611 A C 2.333 180.197 177.584 0.468 0.000 1.175 611 A CA 1.131 53.471 52.037 0.505 0.000 0.628 611 A CB -0.844 18.303 19.000 0.245 0.000 0.814 611 A HN 0.460 nan 8.150 nan 0.000 0.444 612 L N -0.715 120.701 121.223 0.323 0.000 2.017 612 L HA -0.164 4.176 4.340 0.000 0.000 0.208 612 L C 2.575 179.581 176.870 0.228 0.000 1.073 612 L CA 1.178 56.201 54.840 0.305 0.000 0.745 612 L CB -0.500 41.710 42.059 0.252 0.000 0.894 612 L HN 0.263 nan 8.230 nan 0.000 0.432 613 V N -0.021 119.896 119.914 0.005 0.000 2.307 613 V HA -0.200 3.920 4.120 0.000 0.000 0.245 613 V C 2.601 178.235 176.094 -0.767 0.000 1.045 613 V CA 2.022 64.077 62.300 -0.409 0.000 1.024 613 V CB -1.187 30.173 31.823 -0.772 0.000 0.651 613 V HN 0.572 nan 8.190 nan 0.000 0.449 614 G N -0.293 107.962 108.800 -0.908 0.000 2.450 614 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 614 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 614 G C 1.539 176.114 174.900 -0.542 0.000 1.130 614 G CA 1.034 45.347 45.100 -1.311 0.000 0.760 614 G HN 0.599 nan 8.290 nan 0.000 0.557 615 G N 0.491 109.255 108.800 -0.059 0.000 2.395 615 G HA2 -0.054 3.906 3.960 0.000 0.000 0.214 615 G HA3 -0.054 3.906 3.960 0.000 0.000 0.214 615 G C 1.868 176.617 174.900 -0.251 0.000 1.177 615 G CA 0.660 45.691 45.100 -0.116 0.000 0.794 615 G HN 0.397 nan 8.290 nan 0.000 0.532 616 M N 0.093 119.642 119.600 -0.086 0.000 2.229 616 M HA 0.033 4.514 4.480 0.000 0.000 0.264 616 M C 2.753 178.953 176.300 -0.166 0.000 1.063 616 M CA 0.726 55.970 55.300 -0.093 0.000 1.114 616 M CB -0.210 32.345 32.600 -0.075 0.000 1.387 616 M HN 0.023 nan 8.290 nan 0.000 0.420 617 R N 0.472 120.816 120.500 -0.260 0.000 2.094 617 R HA -0.135 4.205 4.340 0.000 0.000 0.239 617 R C 2.194 178.396 176.300 -0.164 0.000 1.137 617 R CA 1.907 57.861 56.100 -0.243 0.000 0.943 617 R CB -1.443 28.630 30.300 -0.378 0.000 0.850 617 R HN 0.487 nan 8.270 nan 0.000 0.433 618 V N -1.626 118.182 119.914 -0.178 0.000 3.461 618 V HA 0.063 4.183 4.120 0.000 0.000 0.267 618 V C 2.002 178.020 176.094 -0.126 0.000 1.186 618 V CA 0.904 63.129 62.300 -0.125 0.000 1.154 618 V CB -0.480 31.266 31.823 -0.128 0.000 0.802 618 V HN 0.090 nan 8.190 nan 0.000 0.474 619 L N 1.432 122.561 121.223 -0.157 0.000 2.492 619 L HA 0.413 4.753 4.340 0.000 0.000 0.223 619 L C 1.838 178.657 176.870 -0.085 0.000 1.132 619 L CA 0.911 55.665 54.840 -0.144 0.000 0.850 619 L CB -0.465 41.479 42.059 -0.192 0.000 0.966 619 L HN 0.635 nan 8.230 nan 0.000 0.454 620 G N 0.007 108.764 108.800 -0.071 0.000 2.204 620 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 620 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 620 G C 0.588 175.480 174.900 -0.015 0.000 1.062 620 G CA 0.166 45.244 45.100 -0.037 0.000 0.798 620 G HN 0.404 nan 8.290 nan 0.000 0.496 621 A N -0.479 122.332 122.820 -0.016 0.000 2.307 621 A HA 0.399 4.720 4.320 0.000 0.000 0.218 621 A C 1.069 178.695 177.584 0.069 0.000 1.228 621 A CA 0.166 52.220 52.037 0.028 0.000 0.857 621 A CB -0.076 18.934 19.000 0.016 0.000 0.897 621 A HN 0.437 nan 8.150 nan 0.000 0.495 622 N N 0.454 119.190 118.700 0.061 0.000 2.412 622 N HA 0.044 4.784 4.740 0.000 0.000 0.258 622 N C 0.784 176.394 175.510 0.168 0.000 1.236 622 N CA -0.047 53.086 53.050 0.138 0.000 0.882 622 N CB 0.095 38.636 38.487 0.090 0.000 1.066 622 N HN 0.492 nan 8.380 nan 0.000 0.465 623 F N 0.793 120.805 119.950 0.103 0.000 2.307 623 F HA -0.086 4.442 4.527 0.001 0.000 0.301 623 F C 0.813 176.669 175.800 0.094 0.000 1.076 623 F CA 0.739 58.802 58.000 0.105 0.000 1.383 623 F CB 0.052 39.121 39.000 0.115 0.000 1.055 623 F HN 0.345 nan 8.300 nan 0.000 0.526 624 D N -1.120 118.826 120.400 -0.755 0.000 2.563 624 D HA 0.204 4.845 4.640 0.000 0.000 0.237 624 D C 1.493 177.625 176.300 -0.281 0.000 1.282 624 D CA 0.089 53.683 54.000 -0.676 0.000 0.816 624 D CB -0.093 40.086 40.800 -1.036 0.000 1.066 624 D HN 0.380 nan 8.370 nan 0.000 0.501 625 G N 0.456 109.165 108.800 -0.152 0.000 2.168 625 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 625 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 625 G C 0.359 175.232 174.900 -0.045 0.000 0.997 625 G CA 0.508 45.566 45.100 -0.070 0.000 0.708 625 G HN 0.653 nan 8.290 nan 0.000 0.520 626 S N -0.708 114.965 115.700 -0.045 0.000 2.579 626 S HA 0.476 4.946 4.470 0.000 0.000 0.275 626 S C 1.578 176.196 174.600 0.030 0.000 1.345 626 S CA 0.292 58.494 58.200 0.003 0.000 1.031 626 S CB 0.624 63.843 63.200 0.031 0.000 0.892 626 S HN 0.207 nan 8.310 nan 0.000 0.529 627 K N 2.403 122.836 120.400 0.056 0.000 2.426 627 K HA 0.142 4.462 4.320 0.000 0.000 0.193 627 K C 0.043 176.706 176.600 0.105 0.000 1.028 627 K CA 0.139 56.476 56.287 0.084 0.000 1.047 627 K CB -1.065 31.502 32.500 0.111 0.000 0.821 627 K HN 0.598 nan 8.250 nan 0.000 0.513 628 N N 0.942 119.700 118.700 0.097 0.000 2.411 628 N HA 0.053 4.793 4.740 0.000 0.000 0.265 628 N C 0.874 176.368 175.510 -0.027 0.000 1.266 628 N CA 0.669 53.784 53.050 0.109 0.000 0.889 628 N CB 0.309 38.869 38.487 0.122 0.000 1.069 628 N HN 0.311 nan 8.380 nan 0.000 0.476 629 G N 1.018 109.708 108.800 -0.184 0.000 2.205 629 G HA2 -0.290 3.670 3.960 0.000 0.000 0.261 629 G HA3 -0.290 3.670 3.960 0.000 0.000 0.261 629 G C 0.272 174.656 174.900 -0.861 0.000 0.980 629 G CA -0.119 44.501 45.100 -0.799 0.000 0.632 629 G HN 0.478 nan 8.290 nan 0.000 0.533 630 V N 2.448 122.172 119.914 -0.316 0.000 2.055 630 V HA 0.303 4.423 4.120 0.000 0.000 0.248 630 V C 0.306 176.417 176.094 0.029 0.000 1.476 630 V CA -0.114 62.118 62.300 -0.113 0.000 1.417 630 V CB -0.837 30.995 31.823 0.015 0.000 1.465 630 V HN 0.244 nan 8.190 nan 0.000 0.502 631 F N 2.239 122.061 119.950 -0.214 0.000 2.640 631 F HA 0.507 5.034 4.527 -0.000 0.000 0.354 631 F C 0.813 176.458 175.800 -0.258 0.000 1.213 631 F CA -0.231 57.390 58.000 -0.632 0.000 1.314 631 F CB 0.056 38.479 39.000 -0.962 0.000 1.679 631 F HN 0.331 nan 8.300 nan 0.000 0.622 632 T N 0.036 114.698 114.554 0.180 0.000 2.957 632 T HA 0.239 4.589 4.350 0.000 0.000 0.336 632 T C -0.076 174.727 174.700 0.171 0.000 1.462 632 T CA -0.720 61.463 62.100 0.138 0.000 1.073 632 T CB 1.085 69.974 68.868 0.035 0.000 1.319 632 T HN 0.312 nan 8.240 nan 0.000 0.485 633 D N 2.136 122.610 120.400 0.124 0.000 2.325 633 D HA 0.104 4.745 4.640 0.000 0.000 0.225 633 D C 0.628 176.952 176.300 0.040 0.000 1.096 633 D CA -0.192 53.856 54.000 0.081 0.000 0.844 633 D CB -0.067 40.770 40.800 0.062 0.000 0.925 633 D HN 0.632 nan 8.370 nan 0.000 0.513 634 R N -0.125 120.391 120.500 0.027 0.000 2.687 634 R HA 0.431 4.771 4.340 0.000 0.000 0.264 634 R C -1.117 175.175 176.300 -0.013 0.000 1.715 634 R CA -0.689 55.412 56.100 0.002 0.000 1.633 634 R CB 0.253 30.546 30.300 -0.011 0.000 1.353 634 R HN -0.169 nan 8.270 nan 0.000 0.653 635 V N 1.444 121.354 119.914 -0.006 0.000 2.740 635 V HA 0.336 4.456 4.120 0.000 0.000 0.303 635 V C 1.520 177.593 176.094 -0.035 0.000 1.054 635 V CA 1.327 63.614 62.300 -0.022 0.000 1.106 635 V CB 1.039 32.856 31.823 -0.010 0.000 0.957 635 V HN 1.004 nan 8.190 nan 0.000 0.486 636 G N 3.269 112.036 108.800 -0.056 0.000 2.213 636 G HA2 -0.185 3.775 3.960 0.000 0.000 0.236 636 G HA3 -0.185 3.775 3.960 0.000 0.000 0.236 636 G C -0.054 174.802 174.900 -0.074 0.000 0.991 636 G CA -0.018 45.044 45.100 -0.062 0.000 0.629 636 G HN 0.816 nan 8.290 nan 0.000 0.517 637 V N 1.562 121.435 119.914 -0.070 0.000 2.435 637 V HA 0.642 4.762 4.120 0.000 0.000 0.290 637 V C 0.349 176.393 176.094 -0.083 0.000 1.030 637 V CA -0.805 61.456 62.300 -0.065 0.000 0.881 637 V CB 1.725 33.520 31.823 -0.046 0.000 0.983 637 V HN 0.341 nan 8.190 nan 0.000 0.445 638 L N 6.363 127.541 121.223 -0.075 0.000 2.404 638 L HA 0.430 4.770 4.340 0.000 0.000 0.277 638 L C 0.539 177.467 176.870 0.098 0.000 1.184 638 L CA 0.733 55.529 54.840 -0.073 0.000 1.013 638 L CB -0.232 41.730 42.059 -0.163 0.000 1.318 638 L HN 0.887 nan 8.230 nan 0.000 0.435 639 S N 1.964 117.676 115.700 0.020 0.000 2.751 639 S HA 0.533 5.003 4.470 0.000 0.000 0.310 639 S C 0.458 174.937 174.600 -0.202 0.000 1.128 639 S CA -0.590 57.556 58.200 -0.091 0.000 0.931 639 S CB 1.175 64.229 63.200 -0.243 0.000 1.177 639 S HN 0.571 nan 8.310 nan 0.000 0.530 640 N N -0.189 118.320 118.700 -0.318 0.000 2.322 640 N HA 0.083 4.823 4.740 0.000 0.000 0.216 640 N C -0.229 175.159 175.510 -0.203 0.000 1.144 640 N CA -0.081 52.671 53.050 -0.496 0.000 0.830 640 N CB -0.400 37.950 38.487 -0.227 0.000 1.034 640 N HN 0.501 nan 8.380 nan 0.000 0.484 641 D N 0.791 121.082 120.400 -0.183 0.000 2.158 641 D HA -0.167 4.474 4.640 0.000 0.000 0.197 641 D C 1.238 177.481 176.300 -0.096 0.000 0.995 641 D CA 0.696 54.640 54.000 -0.092 0.000 0.846 641 D CB -0.344 40.419 40.800 -0.063 0.000 0.941 641 D HN 0.319 nan 8.370 nan 0.000 0.456 642 F N 0.354 120.083 119.950 -0.368 0.000 2.091 642 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 642 F C 1.882 177.485 175.800 -0.327 0.000 1.103 642 F CA 1.550 59.281 58.000 -0.448 0.000 1.228 642 F CB -0.283 38.197 39.000 -0.868 0.000 0.984 642 F HN -0.112 nan 8.300 nan 0.000 0.477 643 F N -0.607 119.381 119.950 0.062 0.000 2.187 643 F HA -0.072 4.455 4.527 -0.000 0.000 0.295 643 F C 2.304 178.095 175.800 -0.014 0.000 1.091 643 F CA 1.046 59.079 58.000 0.055 0.000 1.308 643 F CB -1.382 37.695 39.000 0.128 0.000 1.030 643 F HN -0.238 nan 8.300 nan 0.000 0.487 644 V N 0.640 120.639 119.914 0.141 0.000 2.282 644 V HA -0.330 3.791 4.120 0.000 0.000 0.249 644 V C 2.218 178.345 176.094 0.056 0.000 1.057 644 V CA 2.188 64.539 62.300 0.085 0.000 1.032 644 V CB -0.625 31.231 31.823 0.055 0.000 0.645 644 V HN 0.359 nan 8.190 nan 0.000 0.447 645 N N -0.257 118.437 118.700 -0.010 0.000 2.207 645 N HA -0.065 4.676 4.740 0.000 0.000 0.182 645 N C 1.718 177.184 175.510 -0.073 0.000 1.020 645 N CA 1.173 54.223 53.050 -0.001 0.000 0.858 645 N CB -0.439 37.925 38.487 -0.204 0.000 0.991 645 N HN 0.418 nan 8.380 nan 0.000 0.427 646 L N 1.032 122.092 121.223 -0.271 0.000 2.129 646 L HA -0.052 4.288 4.340 0.000 0.000 0.212 646 L C 1.562 178.415 176.870 -0.027 0.000 1.087 646 L CA 1.526 56.193 54.840 -0.287 0.000 0.757 646 L CB -0.192 41.651 42.059 -0.360 0.000 0.896 646 L HN 0.130 nan 8.230 nan 0.000 0.434 647 L N -1.053 120.196 121.223 0.044 0.000 2.640 647 L HA 0.152 4.492 4.340 0.000 0.000 0.230 647 L C 0.228 177.151 176.870 0.088 0.000 1.123 647 L CA -0.261 54.625 54.840 0.076 0.000 0.900 647 L CB -0.347 41.761 42.059 0.081 0.000 1.146 647 L HN 0.145 nan 8.230 nan 0.000 0.484 648 D N 1.983 122.451 120.400 0.113 0.000 2.389 648 D HA -0.020 4.620 4.640 0.000 0.000 0.263 648 D C 1.347 177.657 176.300 0.017 0.000 1.255 648 D CA 0.099 54.129 54.000 0.051 0.000 0.914 648 D CB 1.037 41.866 40.800 0.048 0.000 1.116 648 D HN 0.205 nan 8.370 nan 0.000 0.502 649 M N 3.226 122.813 119.600 -0.021 0.000 2.632 649 M HA -0.070 4.410 4.480 0.000 0.000 0.256 649 M C 1.867 178.107 176.300 -0.099 0.000 1.080 649 M CA 0.596 55.886 55.300 -0.017 0.000 1.084 649 M CB -0.314 32.279 32.600 -0.012 0.000 1.439 649 M HN 0.230 nan 8.290 nan 0.000 0.509 650 R N 1.192 121.542 120.500 -0.250 0.000 2.189 650 R HA -0.052 4.288 4.340 0.000 0.000 0.223 650 R C -0.430 175.614 176.300 -0.426 0.000 1.092 650 R CA 0.683 56.554 56.100 -0.382 0.000 0.989 650 R CB -0.337 29.653 30.300 -0.518 0.000 0.876 650 R HN 0.379 nan 8.270 nan 0.000 0.457 651 Y N 0.794 121.049 120.300 -0.075 0.000 2.352 651 Y HA 0.299 4.849 4.550 0.000 0.000 0.326 651 Y C -0.051 175.733 175.900 -0.193 0.000 1.166 651 Y CA -1.007 56.964 58.100 -0.215 0.000 1.182 651 Y CB 1.333 39.586 38.460 -0.344 0.000 1.216 651 Y HN 0.042 nan 8.280 nan 0.000 0.474 652 E N 2.518 122.644 120.200 -0.123 0.000 2.187 652 E HA 0.294 4.644 4.350 0.000 0.000 0.268 652 E C -2.015 174.477 176.600 -0.180 0.000 0.896 652 E CA -0.764 55.603 56.400 -0.054 0.000 0.766 652 E CB 1.041 30.733 29.700 -0.013 0.000 1.142 652 E HN 0.602 nan 8.360 nan 0.000 0.408 653 W N 3.351 124.694 121.300 0.072 0.000 2.573 653 W HA 0.491 5.151 4.660 0.000 0.000 0.326 653 W C -0.140 176.473 176.519 0.156 0.000 1.049 653 W CA -0.620 56.781 57.345 0.094 0.000 1.220 653 W CB 1.556 31.032 29.460 0.027 0.000 1.373 653 W HN 0.189 nan 8.180 nan 0.000 0.507 654 K N 1.960 122.638 120.400 0.462 0.000 2.550 654 K HA 0.584 4.904 4.320 0.000 0.000 0.252 654 K C -0.645 176.153 176.600 0.331 0.000 0.943 654 K CA -0.913 55.575 56.287 0.336 0.000 0.806 654 K CB 2.216 34.811 32.500 0.157 0.000 1.289 654 K HN 0.546 nan 8.250 nan 0.000 0.435 655 A N 1.132 124.061 122.820 0.182 0.000 2.498 655 A HA 0.096 4.417 4.320 0.000 0.000 0.239 655 A C 1.268 178.775 177.584 -0.127 0.000 1.068 655 A CA 0.406 52.292 52.037 -0.251 0.000 0.766 655 A CB 0.084 18.914 19.000 -0.284 0.000 1.003 655 A HN 0.855 nan 8.150 nan 0.000 0.497 656 T N -1.375 113.071 114.554 -0.179 0.000 3.023 656 T HA 0.187 4.537 4.350 0.000 0.000 0.266 656 T C 0.373 175.027 174.700 -0.078 0.000 1.093 656 T CA 1.215 63.264 62.100 -0.085 0.000 1.129 656 T CB -0.450 68.379 68.868 -0.065 0.000 0.899 656 T HN 0.959 nan 8.240 nan 0.000 0.491 657 D N -0.690 119.643 120.400 -0.111 0.000 3.182 657 D HA 0.197 4.837 4.640 0.000 0.000 0.352 657 D C 0.567 176.821 176.300 -0.077 0.000 1.421 657 D CA -0.613 53.343 54.000 -0.074 0.000 0.912 657 D CB 0.447 41.212 40.800 -0.058 0.000 1.461 657 D HN -0.111 nan 8.370 nan 0.000 0.548 658 E N -0.402 119.768 120.200 -0.050 0.000 2.152 658 E HA -0.059 4.291 4.350 0.000 0.000 0.192 658 E C 1.744 178.320 176.600 -0.040 0.000 0.983 658 E CA 1.896 58.275 56.400 -0.035 0.000 0.818 658 E CB -0.128 29.559 29.700 -0.022 0.000 0.758 658 E HN 0.413 nan 8.360 nan 0.000 0.467 659 S N 0.386 116.055 115.700 -0.052 0.000 2.423 659 S HA -0.165 4.305 4.470 0.000 0.000 0.231 659 S C 0.791 175.353 174.600 -0.063 0.000 1.014 659 S CA 0.928 59.099 58.200 -0.047 0.000 0.965 659 S CB -0.360 62.812 63.200 -0.047 0.000 0.785 659 S HN 0.306 nan 8.310 nan 0.000 0.495 660 K N 0.001 120.320 120.400 -0.135 0.000 3.071 660 K HA -0.198 4.122 4.320 0.000 0.000 0.265 660 K C 0.405 176.880 176.600 -0.208 0.000 1.060 660 K CA 0.895 57.044 56.287 -0.229 0.000 0.767 660 K CB -1.244 31.245 32.500 -0.018 0.000 1.241 660 K HN 0.455 nan 8.250 nan 0.000 0.486 661 E N 0.313 120.392 120.200 -0.202 0.000 2.307 661 E HA 0.192 4.542 4.350 0.000 0.000 0.195 661 E C -0.337 176.224 176.600 -0.066 0.000 0.975 661 E CA 0.441 56.807 56.400 -0.056 0.000 0.878 661 E CB 0.467 30.151 29.700 -0.026 0.000 0.845 661 E HN 0.317 nan 8.360 nan 0.000 0.488 662 L N 0.319 121.369 121.223 -0.290 0.000 2.362 662 L HA 0.509 4.849 4.340 0.000 0.000 0.271 662 L C -1.330 175.297 176.870 -0.406 0.000 1.002 662 L CA -0.494 54.261 54.840 -0.142 0.000 0.818 662 L CB 1.397 43.421 42.059 -0.057 0.000 1.298 662 L HN -0.121 nan 8.230 nan 0.000 0.420 663 F N 0.975 121.030 119.950 0.176 0.000 2.576 663 F HA 0.530 5.056 4.527 -0.001 0.000 0.313 663 F C -0.106 175.871 175.800 0.294 0.000 1.078 663 F CA -0.723 57.426 58.000 0.248 0.000 0.921 663 F CB 1.964 41.157 39.000 0.322 0.000 1.232 663 F HN 0.315 nan 8.300 nan 0.000 0.459 664 E N 0.371 120.799 120.200 0.380 0.000 2.166 664 E HA 0.561 4.911 4.350 0.000 0.000 0.275 664 E C -0.371 176.196 176.600 -0.055 0.000 0.941 664 E CA -0.698 55.803 56.400 0.169 0.000 0.784 664 E CB 1.876 31.605 29.700 0.048 0.000 1.115 664 E HN 0.792 nan 8.360 nan 0.000 0.399 665 G N 3.349 111.830 108.800 -0.531 0.000 2.428 665 G HA2 0.297 4.258 3.960 0.000 0.000 0.320 665 G HA3 0.297 4.258 3.960 0.000 0.000 0.320 665 G C -0.395 174.042 174.900 -0.771 0.000 1.098 665 G CA -0.442 43.773 45.100 -1.476 0.000 0.984 665 G HN 0.325 nan 8.290 nan 0.000 0.444 666 R N 2.203 122.402 120.500 -0.500 0.000 2.393 666 R HA 0.173 4.513 4.340 0.000 0.000 0.310 666 R C -0.834 175.427 176.300 -0.065 0.000 0.968 666 R CA -0.887 55.077 56.100 -0.227 0.000 0.867 666 R CB 1.693 31.906 30.300 -0.145 0.000 1.124 666 R HN 0.496 nan 8.270 nan 0.000 0.450 667 D N 2.089 122.494 120.400 0.007 0.000 2.531 667 D HA -0.075 4.565 4.640 0.000 0.000 0.239 667 D C 0.969 177.241 176.300 -0.047 0.000 1.144 667 D CA 0.637 54.647 54.000 0.017 0.000 0.869 667 D CB 0.769 41.560 40.800 -0.014 0.000 1.160 667 D HN 0.367 nan 8.370 nan 0.000 0.484 668 R N 2.394 122.848 120.500 -0.076 0.000 2.235 668 R HA -0.100 4.240 4.340 0.000 0.000 0.213 668 R C 1.532 177.799 176.300 -0.056 0.000 1.059 668 R CA 0.937 56.999 56.100 -0.065 0.000 0.997 668 R CB 0.268 30.524 30.300 -0.073 0.000 0.884 668 R HN 0.659 nan 8.270 nan 0.000 0.462 669 E N -0.762 119.401 120.200 -0.061 0.000 2.290 669 E HA -0.040 4.310 4.350 0.000 0.000 0.199 669 E C 1.383 177.957 176.600 -0.044 0.000 0.912 669 E CA 0.959 57.329 56.400 -0.050 0.000 0.924 669 E CB -0.010 29.658 29.700 -0.054 0.000 0.901 669 E HN 0.101 nan 8.360 nan 0.000 0.487 670 T N -2.888 111.638 114.554 -0.047 0.000 3.044 670 T HA 0.336 4.687 4.350 0.000 0.000 0.250 670 T C 1.666 176.340 174.700 -0.044 0.000 1.081 670 T CA 0.549 62.623 62.100 -0.043 0.000 1.040 670 T CB 0.472 69.313 68.868 -0.045 0.000 0.962 670 T HN 0.431 nan 8.240 nan 0.000 0.506 671 G N 1.327 110.099 108.800 -0.047 0.000 2.189 671 G HA2 -0.304 3.657 3.960 0.000 0.000 0.267 671 G HA3 -0.304 3.657 3.960 0.000 0.000 0.267 671 G C -0.126 174.738 174.900 -0.061 0.000 0.975 671 G CA 0.403 45.474 45.100 -0.049 0.000 0.644 671 G HN 0.806 nan 8.290 nan 0.000 0.537 672 E N 0.344 120.504 120.200 -0.066 0.000 2.376 672 E HA 0.346 4.696 4.350 0.000 0.000 0.266 672 E C 0.271 176.798 176.600 -0.122 0.000 1.009 672 E CA -0.408 55.942 56.400 -0.084 0.000 0.902 672 E CB 0.639 30.291 29.700 -0.081 0.000 0.972 672 E HN 0.093 nan 8.360 nan 0.000 0.439 673 V N 6.153 125.985 119.914 -0.135 0.000 2.389 673 V HA 0.021 4.141 4.120 0.000 0.000 0.264 673 V C 1.069 177.001 176.094 -0.270 0.000 1.049 673 V CA 0.270 62.459 62.300 -0.185 0.000 0.932 673 V CB 1.012 32.761 31.823 -0.123 0.000 1.011 673 V HN 0.716 nan 8.190 nan 0.000 0.475 674 K N 4.022 124.152 120.400 -0.451 0.000 2.308 674 K HA 0.283 4.603 4.320 0.000 0.000 0.197 674 K C -0.250 175.769 176.600 -0.969 0.000 1.049 674 K CA 0.727 56.564 56.287 -0.750 0.000 0.991 674 K CB 0.342 32.270 32.500 -0.953 0.000 0.836 674 K HN 0.480 nan 8.250 nan 0.000 0.500 675 F N -0.408 119.348 119.950 -0.324 0.000 2.613 675 F HA 0.310 4.837 4.527 0.000 0.000 0.310 675 F C -0.218 175.609 175.800 0.045 0.000 1.085 675 F CA -1.190 56.744 58.000 -0.110 0.000 0.945 675 F CB 1.841 40.727 39.000 -0.189 0.000 1.298 675 F HN -0.200 nan 8.300 nan 0.000 0.455 676 T N -0.468 114.365 114.554 0.466 0.000 2.912 676 T HA 0.967 5.317 4.350 0.000 0.000 0.288 676 T C -0.843 174.213 174.700 0.593 0.000 1.030 676 T CA -0.799 61.569 62.100 0.448 0.000 1.020 676 T CB 1.988 71.017 68.868 0.269 0.000 1.056 676 T HN 1.023 nan 8.240 nan 0.000 0.480 677 A N 1.423 124.582 122.820 0.566 0.000 2.549 677 A HA 0.808 5.128 4.320 0.000 0.000 0.297 677 A C 0.138 177.961 177.584 0.400 0.000 1.061 677 A CA -0.653 51.648 52.037 0.439 0.000 0.690 677 A CB 1.391 20.640 19.000 0.415 0.000 1.287 677 A HN 1.444 nan 8.150 nan 0.000 0.402 678 S N 0.898 116.757 115.700 0.266 0.000 2.686 678 S HA 0.393 4.863 4.470 0.000 0.000 0.270 678 S C 0.946 175.687 174.600 0.235 0.000 1.194 678 S CA -0.279 58.085 58.200 0.273 0.000 0.990 678 S CB 0.637 63.932 63.200 0.159 0.000 1.029 678 S HN 0.706 nan 8.310 nan 0.000 0.560 679 R N 0.125 120.766 120.500 0.236 0.000 2.120 679 R HA -0.027 4.313 4.340 0.000 0.000 0.234 679 R C 2.459 178.761 176.300 0.003 0.000 1.123 679 R CA 1.251 57.413 56.100 0.102 0.000 0.975 679 R CB -0.942 29.439 30.300 0.136 0.000 0.866 679 R HN 0.794 nan 8.270 nan 0.000 0.446 680 A N 1.267 124.108 122.820 0.035 0.000 2.067 680 A HA -0.154 4.166 4.320 0.000 0.000 0.219 680 A C 1.319 178.998 177.584 0.159 0.000 1.158 680 A CA 1.459 53.515 52.037 0.031 0.000 0.661 680 A CB -0.129 18.886 19.000 0.024 0.000 0.801 680 A HN 0.198 nan 8.150 nan 0.000 0.452 681 D N -0.338 120.146 120.400 0.140 0.000 2.149 681 D HA -0.044 4.597 4.640 0.000 0.000 0.206 681 D C 1.589 178.017 176.300 0.213 0.000 0.967 681 D CA 0.817 54.968 54.000 0.252 0.000 0.848 681 D CB -0.273 40.564 40.800 0.061 0.000 0.998 681 D HN 0.309 nan 8.370 nan 0.000 0.474 682 L N 0.981 122.158 121.223 -0.077 0.000 2.291 682 L HA -0.040 4.300 4.340 0.000 0.000 0.214 682 L C 2.291 179.046 176.870 -0.191 0.000 1.120 682 L CA 0.678 55.346 54.840 -0.287 0.000 0.799 682 L CB -0.426 41.263 42.059 -0.616 0.000 0.925 682 L HN -0.102 nan 8.230 nan 0.000 0.446 683 V N -1.120 118.693 119.914 -0.168 0.000 2.594 683 V HA -0.279 3.841 4.120 0.000 0.000 0.253 683 V C 2.228 178.172 176.094 -0.250 0.000 1.069 683 V CA 1.520 63.671 62.300 -0.249 0.000 1.082 683 V CB -0.405 31.212 31.823 -0.344 0.000 0.680 683 V HN 0.352 nan 8.190 nan 0.000 0.469 684 F N 1.085 121.044 119.950 0.016 0.000 2.365 684 F HA 0.091 4.619 4.527 0.002 0.000 0.300 684 F C 2.188 178.033 175.800 0.075 0.000 1.090 684 F CA 1.319 59.383 58.000 0.106 0.000 1.408 684 F CB -0.615 38.550 39.000 0.274 0.000 1.060 684 F HN 0.309 nan 8.300 nan 0.000 0.534 685 G N -2.014 106.851 108.800 0.109 0.000 3.233 685 G HA2 0.108 4.068 3.960 0.000 0.000 0.234 685 G HA3 0.108 4.068 3.960 0.000 0.000 0.234 685 G C 0.974 175.849 174.900 -0.043 0.000 1.137 685 G CA 0.228 45.341 45.100 0.021 0.000 0.763 685 G HN 0.260 nan 8.290 nan 0.000 0.549 686 S N -0.327 115.330 115.700 -0.071 0.000 2.733 686 S HA 0.184 4.654 4.470 0.000 0.000 0.247 686 S C 0.270 174.826 174.600 -0.073 0.000 1.043 686 S CA -0.582 57.565 58.200 -0.088 0.000 1.066 686 S CB 0.480 63.599 63.200 -0.136 0.000 1.045 686 S HN 0.395 nan 8.310 nan 0.000 0.586 687 N N 1.095 119.753 118.700 -0.071 0.000 2.372 687 N HA 0.286 5.026 4.740 0.000 0.000 0.291 687 N C 0.424 175.917 175.510 -0.029 0.000 1.024 687 N CA -0.029 52.984 53.050 -0.060 0.000 0.873 687 N CB 1.839 40.270 38.487 -0.093 0.000 1.206 687 N HN -0.112 nan 8.380 nan 0.000 0.486 688 S N 2.064 117.751 115.700 -0.021 0.000 2.359 688 S HA -0.136 4.334 4.470 0.000 0.000 0.222 688 S C 1.948 176.546 174.600 -0.003 0.000 1.038 688 S CA 1.427 59.621 58.200 -0.009 0.000 1.051 688 S CB -0.176 63.019 63.200 -0.009 0.000 0.944 688 S HN 0.514 nan 8.310 nan 0.000 0.433 689 V N 2.355 122.266 119.914 -0.005 0.000 2.255 689 V HA -0.201 3.919 4.120 0.000 0.000 0.247 689 V C 2.242 178.347 176.094 0.019 0.000 1.051 689 V CA 1.750 64.051 62.300 0.003 0.000 1.018 689 V CB -0.914 30.911 31.823 0.004 0.000 0.641 689 V HN 0.411 nan 8.190 nan 0.000 0.445 690 L N -0.459 120.781 121.223 0.029 0.000 2.042 690 L HA -0.185 4.155 4.340 0.000 0.000 0.210 690 L C 2.778 179.720 176.870 0.119 0.000 1.076 690 L CA 1.749 56.648 54.840 0.100 0.000 0.749 690 L CB -0.685 41.414 42.059 0.067 0.000 0.893 690 L HN 0.254 nan 8.230 nan 0.000 0.432 691 R N 0.467 121.011 120.500 0.073 0.000 2.148 691 R HA -0.132 4.208 4.340 0.000 0.000 0.227 691 R C 2.197 178.513 176.300 0.027 0.000 1.103 691 R CA 1.222 57.365 56.100 0.072 0.000 0.983 691 R CB -0.110 30.214 30.300 0.040 0.000 0.874 691 R HN 0.359 nan 8.270 nan 0.000 0.451 692 A N 0.135 122.955 122.820 -0.000 0.000 1.969 692 A HA -0.072 4.248 4.320 0.000 0.000 0.218 692 A C 2.197 179.724 177.584 -0.096 0.000 1.169 692 A CA 1.217 53.233 52.037 -0.035 0.000 0.635 692 A CB -0.245 18.737 19.000 -0.029 0.000 0.810 692 A HN 0.187 nan 8.150 nan 0.000 0.445 693 V N -0.301 119.547 119.914 -0.109 0.000 2.379 693 V HA -0.163 3.957 4.120 0.000 0.000 0.245 693 V C 3.015 178.850 176.094 -0.433 0.000 1.044 693 V CA 1.647 63.777 62.300 -0.283 0.000 1.036 693 V CB -1.137 30.577 31.823 -0.181 0.000 0.664 693 V HN 0.580 nan 8.190 nan 0.000 0.453 694 A N -0.570 122.158 122.820 -0.153 0.000 1.933 694 A HA -0.216 4.105 4.320 0.000 0.000 0.218 694 A C 2.228 179.765 177.584 -0.078 0.000 1.175 694 A CA 1.634 53.634 52.037 -0.063 0.000 0.628 694 A CB -0.406 18.761 19.000 0.278 0.000 0.814 694 A HN 0.489 nan 8.150 nan 0.000 0.444 695 E N -0.106 120.056 120.200 -0.063 0.000 2.077 695 E HA -0.126 4.224 4.350 0.000 0.000 0.193 695 E C 2.212 178.771 176.600 -0.069 0.000 0.989 695 E CA 1.402 57.781 56.400 -0.034 0.000 0.800 695 E CB -0.421 29.263 29.700 -0.026 0.000 0.746 695 E HN 0.409 nan 8.360 nan 0.000 0.452 696 V N 0.736 120.546 119.914 -0.174 0.000 2.343 696 V HA -0.250 3.871 4.120 0.000 0.000 0.247 696 V C 2.136 178.197 176.094 -0.054 0.000 1.051 696 V CA 1.604 63.808 62.300 -0.160 0.000 1.036 696 V CB -0.669 30.983 31.823 -0.286 0.000 0.654 696 V HN 0.212 nan 8.190 nan 0.000 0.451 697 Y N 0.361 120.549 120.300 -0.187 0.000 2.395 697 Y HA 0.153 4.703 4.550 0.000 0.000 0.293 697 Y C 2.409 178.274 175.900 -0.057 0.000 1.123 697 Y CA 0.260 58.221 58.100 -0.231 0.000 1.227 697 Y CB -1.034 36.895 38.460 -0.884 0.000 1.012 697 Y HN 0.222 nan 8.280 nan 0.000 0.552 698 A N -0.845 122.056 122.820 0.134 0.000 2.169 698 A HA 0.041 4.361 4.320 0.000 0.000 0.212 698 A C 1.535 179.181 177.584 0.104 0.000 1.153 698 A CA 0.478 52.611 52.037 0.159 0.000 0.756 698 A CB -0.520 18.572 19.000 0.154 0.000 0.813 698 A HN 0.213 nan 8.150 nan 0.000 0.471 699 S N 0.213 115.966 115.700 0.088 0.000 2.576 699 S HA 0.287 4.757 4.470 0.000 0.000 0.276 699 S C 0.468 175.115 174.600 0.078 0.000 1.339 699 S CA -0.336 57.906 58.200 0.069 0.000 1.039 699 S CB 0.238 63.470 63.200 0.054 0.000 0.902 699 S HN 0.382 nan 8.310 nan 0.000 0.516 700 S N 3.368 119.105 115.700 0.061 0.000 2.702 700 S HA 0.016 4.486 4.470 0.000 0.000 0.314 700 S C 0.255 174.900 174.600 0.075 0.000 1.244 700 S CA 0.818 59.054 58.200 0.061 0.000 1.058 700 S CB -0.338 62.889 63.200 0.045 0.000 0.783 700 S HN 0.859 nan 8.310 nan 0.000 0.503 701 D N 0.436 120.890 120.400 0.090 0.000 3.090 701 D HA -0.217 4.424 4.640 0.000 0.000 0.215 701 D C 0.686 177.063 176.300 0.129 0.000 1.140 701 D CA 1.006 55.069 54.000 0.104 0.000 0.937 701 D CB -1.502 39.343 40.800 0.074 0.000 1.108 701 D HN 0.639 nan 8.370 nan 0.000 0.420 702 A N -0.305 122.607 122.820 0.153 0.000 2.238 702 A HA -0.077 4.243 4.320 0.000 0.000 0.208 702 A C 1.812 179.554 177.584 0.262 0.000 1.177 702 A CA 1.321 53.474 52.037 0.193 0.000 0.804 702 A CB -0.690 18.433 19.000 0.205 0.000 0.823 702 A HN 0.625 nan 8.150 nan 0.000 0.482 703 H N -0.114 119.035 119.070 0.132 0.000 2.319 703 H HA -0.152 4.404 4.556 0.000 0.000 0.299 703 H C 1.913 177.335 175.328 0.158 0.000 1.092 703 H CA 1.700 57.839 56.048 0.152 0.000 1.302 703 H CB 0.113 29.935 29.762 0.101 0.000 1.373 703 H HN 0.583 nan 8.280 nan 0.000 0.497 704 E N 0.594 120.780 120.200 -0.023 0.000 2.038 704 E HA -0.191 4.159 4.350 0.000 0.000 0.195 704 E C 2.384 178.982 176.600 -0.004 0.000 1.000 704 E CA 0.840 57.182 56.400 -0.098 0.000 0.803 704 E CB -0.067 29.605 29.700 -0.046 0.000 0.750 704 E HN 0.430 nan 8.360 nan 0.000 0.448 705 K N 0.218 120.669 120.400 0.084 0.000 2.097 705 K HA -0.178 4.142 4.320 0.000 0.000 0.206 705 K C 2.149 178.819 176.600 0.117 0.000 1.049 705 K CA 1.064 57.422 56.287 0.118 0.000 0.933 705 K CB -0.243 32.365 32.500 0.180 0.000 0.717 705 K HN 0.035 nan 8.250 nan 0.000 0.442 706 F N 1.297 121.244 119.950 -0.006 0.000 2.102 706 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 706 F C 1.825 177.557 175.800 -0.112 0.000 1.105 706 F CA 1.268 59.121 58.000 -0.244 0.000 1.239 706 F CB -0.593 38.273 39.000 -0.224 0.000 0.991 706 F HN -0.232 nan 8.300 nan 0.000 0.474 707 V N 1.491 121.246 119.914 -0.264 0.000 2.332 707 V HA -0.325 3.795 4.120 0.000 0.000 0.248 707 V C 2.481 178.439 176.094 -0.226 0.000 1.055 707 V CA 2.293 64.393 62.300 -0.333 0.000 1.038 707 V CB -0.746 30.976 31.823 -0.168 0.000 0.651 707 V HN 0.331 nan 8.190 nan 0.000 0.450 708 K N -0.378 119.942 120.400 -0.133 0.000 2.097 708 K HA -0.182 4.138 4.320 0.000 0.000 0.206 708 K C 1.845 178.406 176.600 -0.064 0.000 1.049 708 K CA 1.608 57.855 56.287 -0.066 0.000 0.933 708 K CB -0.366 32.120 32.500 -0.022 0.000 0.717 708 K HN 0.452 nan 8.250 nan 0.000 0.442 709 D N 0.465 120.809 120.400 -0.094 0.000 2.123 709 D HA -0.110 4.530 4.640 0.000 0.000 0.200 709 D C 1.617 177.857 176.300 -0.100 0.000 0.976 709 D CA 0.629 54.600 54.000 -0.049 0.000 0.831 709 D CB -0.277 40.554 40.800 0.051 0.000 0.974 709 D HN 0.076 nan 8.370 nan 0.000 0.469 710 F N 1.315 121.006 119.950 -0.431 0.000 2.102 710 F HA -0.224 4.303 4.527 0.000 0.000 0.298 710 F C 2.130 177.852 175.800 -0.130 0.000 1.105 710 F CA 1.109 58.894 58.000 -0.358 0.000 1.239 710 F CB -0.234 38.364 39.000 -0.669 0.000 0.991 710 F HN -0.211 nan 8.300 nan 0.000 0.474 711 V N 0.659 120.564 119.914 -0.015 0.000 2.332 711 V HA -0.339 3.781 4.120 0.000 0.000 0.248 711 V C 2.717 178.798 176.094 -0.020 0.000 1.055 711 V CA 1.873 64.168 62.300 -0.007 0.000 1.038 711 V CB -1.630 30.201 31.823 0.014 0.000 0.651 711 V HN 0.517 nan 8.190 nan 0.000 0.450 712 A N -0.138 122.660 122.820 -0.036 0.000 1.898 712 A HA -0.027 4.293 4.320 0.000 0.000 0.216 712 A C 2.447 180.001 177.584 -0.049 0.000 1.181 712 A CA 1.854 53.875 52.037 -0.027 0.000 0.620 712 A CB -0.801 18.191 19.000 -0.012 0.000 0.819 712 A HN 0.554 nan 8.150 nan 0.000 0.442 713 A N -1.012 121.766 122.820 -0.071 0.000 1.883 713 A HA -0.220 4.100 4.320 0.000 0.000 0.217 713 A C 2.137 179.652 177.584 -0.116 0.000 1.186 713 A CA 1.518 53.505 52.037 -0.084 0.000 0.624 713 A CB -0.967 17.991 19.000 -0.070 0.000 0.822 713 A HN 0.862 nan 8.150 nan 0.000 0.444 714 W N 0.860 121.913 121.300 -0.412 0.000 2.354 714 W HA -0.164 4.496 4.660 0.000 0.000 0.315 714 W C 1.809 178.204 176.519 -0.207 0.000 1.206 714 W CA 2.232 59.351 57.345 -0.377 0.000 1.290 714 W CB -0.428 28.684 29.460 -0.581 0.000 1.152 714 W HN 0.197 nan 8.180 nan 0.000 0.489 715 V N 1.743 121.663 119.914 0.011 0.000 2.469 715 V HA -0.334 3.787 4.120 0.000 0.000 0.251 715 V C 2.450 178.438 176.094 -0.177 0.000 1.064 715 V CA 2.439 64.698 62.300 -0.069 0.000 1.066 715 V CB -1.158 30.667 31.823 0.003 0.000 0.667 715 V HN 0.180 nan 8.190 nan 0.000 0.461 716 K N 0.331 120.631 120.400 -0.167 0.000 2.032 716 K HA -0.171 4.149 4.320 0.000 0.000 0.209 716 K C 2.018 178.435 176.600 -0.306 0.000 1.048 716 K CA 1.948 58.112 56.287 -0.204 0.000 0.927 716 K CB -0.303 32.109 32.500 -0.146 0.000 0.712 716 K HN 0.291 nan 8.250 nan 0.000 0.441 717 V N 1.371 121.079 119.914 -0.342 0.000 2.295 717 V HA -0.265 3.855 4.120 0.000 0.000 0.246 717 V C 2.490 178.270 176.094 -0.523 0.000 1.049 717 V CA 1.702 63.730 62.300 -0.454 0.000 1.024 717 V CB -0.428 31.102 31.823 -0.488 0.000 0.648 717 V HN 0.424 nan 8.190 nan 0.000 0.447 718 M N 0.366 119.647 119.600 -0.533 0.000 2.195 718 M HA -0.150 4.330 4.480 0.000 0.000 0.260 718 M C 1.383 177.460 176.300 -0.371 0.000 1.066 718 M CA 1.549 56.581 55.300 -0.446 0.000 1.089 718 M CB -1.309 31.071 32.600 -0.367 0.000 1.377 718 M HN 0.393 nan 8.290 nan 0.000 0.411 719 N N -0.132 118.341 118.700 -0.378 0.000 2.214 719 N HA 0.209 4.949 4.740 0.000 0.000 0.214 719 N C 1.525 176.727 175.510 -0.514 0.000 1.132 719 N CA 0.048 52.870 53.050 -0.379 0.000 0.856 719 N CB 0.160 38.467 38.487 -0.301 0.000 1.020 719 N HN 0.335 nan 8.380 nan 0.000 0.509 720 L N 0.687 121.519 121.223 -0.652 0.000 2.079 720 L HA -0.197 4.143 4.340 0.000 0.000 0.210 720 L C 1.280 177.462 176.870 -1.146 0.000 1.081 720 L CA 1.463 55.708 54.840 -0.992 0.000 0.752 720 L CB -0.151 41.020 42.059 -1.480 0.000 0.896 720 L HN 0.172 nan 8.230 nan 0.000 0.433 721 D N -1.949 117.942 120.400 -0.847 0.000 2.368 721 D HA -0.061 4.579 4.640 0.000 0.000 0.218 721 D C 0.905 176.760 176.300 -0.743 0.000 1.112 721 D CA -0.105 53.518 54.000 -0.628 0.000 0.834 721 D CB -0.054 40.719 40.800 -0.044 0.000 0.953 721 D HN -0.056 nan 8.370 nan 0.000 0.505 722 R N 0.883 120.950 120.500 -0.722 0.000 4.556 722 R HA 0.168 4.508 4.340 0.000 0.000 0.197 722 R C 0.064 176.122 176.300 -0.405 0.000 1.791 722 R CA -0.399 55.437 56.100 -0.440 0.000 1.526 722 R CB -1.335 28.761 30.300 -0.340 0.000 1.410 722 R HN 0.230 nan 8.270 nan 0.000 0.826 723 F N 0.384 120.300 119.950 -0.057 0.000 2.325 723 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 723 F C 1.925 177.703 175.800 -0.038 0.000 1.090 723 F CA 0.678 58.654 58.000 -0.040 0.000 1.392 723 F CB -0.128 38.861 39.000 -0.019 0.000 1.053 723 F HN 0.251 nan 8.300 nan 0.000 0.521 724 D N 0.654 121.117 120.400 0.106 0.000 2.411 724 D HA -0.179 4.462 4.640 0.000 0.000 0.226 724 D C 1.337 177.638 176.300 0.002 0.000 0.988 724 D CA 0.981 55.008 54.000 0.045 0.000 0.938 724 D CB -0.500 40.313 40.800 0.021 0.000 0.883 724 D HN 0.356 nan 8.370 nan 0.000 0.525 725 L N -0.294 120.916 121.223 -0.022 0.000 2.808 725 L HA 0.226 4.566 4.340 0.000 0.000 0.246 725 L C 0.559 177.412 176.870 -0.029 0.000 1.153 725 L CA -0.338 54.473 54.840 -0.048 0.000 0.956 725 L CB 0.182 42.182 42.059 -0.099 0.000 1.270 725 L HN -0.060 nan 8.230 nan 0.000 0.528 726 L N 0.000 121.228 121.223 0.008 0.000 2.949 726 L HA 0.000 4.340 4.340 0.000 0.000 0.249 726 L CA 0.000 54.854 54.840 0.023 0.000 0.813 726 L CB 0.000 42.067 42.059 0.014 0.000 0.961 726 L HN 0.000 nan 8.230 nan 0.000 0.502