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_A 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 0.000 174.962 175.328 -0.610 0.000 0.993 420 H CA 0.000 55.809 56.048 -0.397 0.000 1.023 420 H CB 0.000 29.474 29.762 -0.479 0.000 1.292 421 M N 0.795 120.088 119.600 -0.511 0.000 2.308 421 M HA 0.153 4.074 4.480 -0.932 0.000 0.269 421 M C -0.197 176.019 176.300 -0.139 0.000 1.040 421 M CA 0.196 55.326 55.300 -0.282 0.000 1.024 421 M CB 0.182 32.721 32.600 -0.101 0.000 1.465 421 M HN 0.864 nan 8.290 nan 0.000 0.517 422 Y N 1.558 121.860 120.300 0.003 0.000 3.018 422 Y HA -0.191 3.800 4.550 -0.932 0.000 0.181 422 Y C 0.659 176.561 175.900 0.003 0.000 1.542 422 Y CA 0.229 58.331 58.100 0.004 0.000 0.975 422 Y CB -2.432 36.031 38.460 0.004 0.000 1.379 422 Y HN 0.479 nan 8.280 nan 0.000 0.423 423 I N -1.992 118.626 120.570 0.079 0.000 3.947 423 I HA 0.550 4.161 4.170 -0.932 0.000 0.327 423 I C 1.175 177.317 176.117 0.042 0.000 1.519 423 I CA -0.144 61.190 61.300 0.057 0.000 1.122 423 I CB 0.290 38.307 38.000 0.028 0.000 1.146 423 I HN 0.323 nan 8.210 nan 0.000 0.442 424 G N 1.923 110.754 108.800 0.051 0.000 2.588 424 G HA2 0.536 3.937 3.960 -0.932 0.000 0.281 424 G HA3 0.536 3.937 3.960 -0.932 0.000 0.281 424 G C -2.404 172.518 174.900 0.036 0.000 1.236 424 G CA -0.854 44.268 45.100 0.037 0.000 0.969 424 G HN 0.167 nan 8.290 nan 0.000 0.504 425 P HA 0.173 nan 4.420 nan 0.000 0.271 425 P C -0.127 177.188 177.300 0.025 0.000 1.216 425 P CA -0.193 62.920 63.100 0.022 0.000 0.776 425 P CB 0.658 32.368 31.700 0.017 0.000 0.881 426 E N 1.169 121.382 120.200 0.021 0.000 2.493 426 E HA 0.044 3.835 4.350 -0.932 0.000 0.255 426 E C 0.354 176.964 176.600 0.017 0.000 0.999 426 E CA -0.148 56.263 56.400 0.019 0.000 0.934 426 E CB 0.590 30.298 29.700 0.013 0.000 0.940 426 E HN 0.368 nan 8.360 nan 0.000 0.473 427 V N 3.990 123.916 119.914 0.020 0.000 2.843 427 V HA -0.004 3.557 4.120 -0.932 0.000 0.305 427 V C -2.244 173.857 176.094 0.012 0.000 1.120 427 V CA -1.081 61.230 62.300 0.018 0.000 1.254 427 V CB 0.073 31.908 31.823 0.020 0.000 0.901 427 V HN 0.499 nan 8.190 nan 0.000 0.503 428 P HA 0.332 nan 4.420 nan 0.000 0.275 428 P C -0.004 177.298 177.300 0.003 0.000 1.228 428 P CA -0.481 62.623 63.100 0.007 0.000 0.786 428 P CB 0.529 32.234 31.700 0.008 0.000 0.927 429 K N 1.059 121.458 120.400 -0.003 0.000 2.280 429 K HA -0.134 3.627 4.320 -0.932 0.000 0.202 429 K C 1.493 178.087 176.600 -0.011 0.000 1.047 429 K CA 1.297 57.578 56.287 -0.011 0.000 0.942 429 K CB -0.389 32.099 32.500 -0.020 0.000 0.739 429 K HN 0.512 nan 8.250 nan 0.000 0.457 430 E N 0.074 120.272 120.200 -0.004 0.000 2.409 430 E HA -0.115 3.675 4.350 -0.932 0.000 0.198 430 E C 0.557 177.161 176.600 0.006 0.000 1.024 430 E CA 0.576 56.976 56.400 -0.000 0.000 0.861 430 E CB 0.198 29.902 29.700 0.006 0.000 0.788 430 E HN 0.293 nan 8.360 nan 0.000 0.521 431 D N -0.271 120.134 120.400 0.009 0.000 2.367 431 D HA 0.042 4.123 4.640 -0.932 0.000 0.207 431 D C 0.313 176.626 176.300 0.022 0.000 1.034 431 D CA 0.091 54.101 54.000 0.016 0.000 0.861 431 D CB 0.585 41.396 40.800 0.018 0.000 0.943 431 D HN 0.145 nan 8.370 nan 0.000 0.515 432 L N 1.575 122.807 121.223 0.016 0.000 2.416 432 L HA 0.153 3.934 4.340 -0.932 0.000 0.272 432 L C 1.942 178.840 176.870 0.046 0.000 1.161 432 L CA -0.328 54.528 54.840 0.027 0.000 0.845 432 L CB 1.351 43.418 42.059 0.013 0.000 1.119 432 L HN -0.160 nan 8.230 nan 0.000 0.464 433 I N 2.378 122.998 120.570 0.083 0.000 2.142 433 I HA -0.190 3.421 4.170 -0.932 0.000 0.240 433 I C 0.639 176.885 176.117 0.215 0.000 1.078 433 I CA 1.574 62.954 61.300 0.133 0.000 1.343 433 I CB 0.034 38.119 38.000 0.141 0.000 1.046 433 I HN 0.606 nan 8.210 nan 0.000 0.405 434 W N 1.148 122.448 121.300 -0.001 0.000 3.022 434 W HA 0.437 4.539 4.660 -0.931 0.000 0.335 434 W C -1.436 175.080 176.519 -0.004 0.000 1.133 434 W CA -0.419 56.925 57.345 -0.002 0.000 1.219 434 W CB 1.878 31.336 29.460 -0.003 0.000 1.409 434 W HN -0.099 nan 8.180 nan 0.000 0.507 435 Q N 3.753 122.943 119.800 -1.016 0.000 2.281 435 Q HA 0.117 3.898 4.340 -0.932 0.000 0.263 435 Q C -1.002 174.459 176.000 -0.898 0.000 0.989 435 Q CA -0.451 54.962 55.803 -0.650 0.000 0.852 435 Q CB 2.208 30.740 28.738 -0.344 0.000 1.337 435 Q HN 0.506 nan 8.270 nan 0.000 0.418 436 D N 3.778 123.941 120.400 -0.394 0.000 2.449 436 D HA 0.118 4.199 4.640 -0.932 0.000 0.236 436 D C -2.144 174.013 176.300 -0.237 0.000 1.149 436 D CA -0.579 53.315 54.000 -0.177 0.000 0.878 436 D CB 0.300 41.149 40.800 0.082 0.000 1.198 436 D HN 0.176 nan 8.370 nan 0.000 0.446 437 P HA 0.109 nan 4.420 nan 0.000 0.271 437 P C -0.363 176.881 177.300 -0.093 0.000 1.226 437 P CA -0.416 62.597 63.100 -0.145 0.000 0.765 437 P CB 0.417 32.068 31.700 -0.082 0.000 0.835 438 L N 6.989 128.144 121.223 -0.114 0.000 2.416 438 L HA 0.140 3.920 4.340 -0.932 0.000 0.272 438 L C -0.672 176.154 176.870 -0.075 0.000 1.161 438 L CA -0.731 54.054 54.840 -0.091 0.000 0.845 438 L CB -0.297 41.693 42.059 -0.115 0.000 1.119 438 L HN 0.400 nan 8.230 nan 0.000 0.464 439 P HA -0.168 nan 4.420 nan 0.000 0.220 439 P C 0.053 177.332 177.300 -0.034 0.000 1.148 439 P CA 0.852 63.935 63.100 -0.029 0.000 0.803 439 P CB 0.307 31.996 31.700 -0.017 0.000 0.782 440 Q N 0.634 120.401 119.800 -0.055 0.000 2.490 440 Q HA 0.424 4.205 4.340 -0.932 0.000 0.255 440 Q C -2.865 173.048 176.000 -0.146 0.000 0.997 440 Q CA -2.373 53.389 55.803 -0.068 0.000 0.709 440 Q CB 1.178 29.895 28.738 -0.034 0.000 1.255 440 Q HN -0.069 nan 8.270 nan 0.000 0.486 441 P HA 0.160 nan 4.420 nan 0.000 0.271 441 P C -0.452 176.533 177.300 -0.526 0.000 1.216 441 P CA -0.332 62.511 63.100 -0.428 0.000 0.776 441 P CB 0.569 31.895 31.700 -0.623 0.000 0.881 442 I N 3.204 123.567 120.570 -0.344 0.000 2.556 442 I HA 0.069 3.680 4.170 -0.932 0.000 0.284 442 I C 0.351 176.270 176.117 -0.329 0.000 1.114 442 I CA 0.038 61.189 61.300 -0.249 0.000 1.418 442 I CB -0.591 37.338 38.000 -0.119 0.000 1.394 442 I HN 0.383 nan 8.210 nan 0.000 0.552 443 Y N 4.599 124.892 120.300 -0.012 0.000 2.419 443 Y HA 0.315 4.308 4.550 -0.928 0.000 0.328 443 Y C 0.718 176.614 175.900 -0.006 0.000 1.162 443 Y CA -0.528 57.567 58.100 -0.007 0.000 1.174 443 Y CB 1.110 39.572 38.460 0.003 0.000 1.228 443 Y HN 0.522 nan 8.280 nan 0.000 0.473 444 N N 2.235 121.034 118.700 0.165 0.000 2.666 444 N HA 0.224 4.405 4.740 -0.932 0.000 0.253 444 N C -3.128 172.433 175.510 0.084 0.000 1.621 444 N CA -1.466 51.638 53.050 0.091 0.000 0.785 444 N CB 0.507 39.020 38.487 0.044 0.000 1.332 444 N HN 0.227 nan 8.380 nan 0.000 0.514 445 P HA 0.077 nan 4.420 nan 0.000 0.264 445 P C 0.030 177.372 177.300 0.071 0.000 1.183 445 P CA 0.192 63.345 63.100 0.089 0.000 0.763 445 P CB 0.436 32.196 31.700 0.100 0.000 0.807 446 T N -1.360 113.231 114.554 0.062 0.000 2.874 446 T HA 0.152 3.943 4.350 -0.932 0.000 0.281 446 T C 1.237 175.972 174.700 0.059 0.000 0.994 446 T CA -0.561 61.570 62.100 0.051 0.000 1.015 446 T CB 1.269 70.162 68.868 0.042 0.000 1.028 446 T HN 0.378 nan 8.240 nan 0.000 0.523 447 E N 0.032 120.263 120.200 0.052 0.000 2.114 447 E HA -0.262 3.529 4.350 -0.932 0.000 0.199 447 E C 2.138 178.769 176.600 0.052 0.000 1.008 447 E CA 1.523 57.956 56.400 0.054 0.000 0.810 447 E CB -0.107 29.615 29.700 0.038 0.000 0.739 447 E HN 0.735 nan 8.360 nan 0.000 0.456 448 Q N 0.554 120.385 119.800 0.051 0.000 2.119 448 Q HA -0.153 3.627 4.340 -0.932 0.000 0.201 448 Q C 1.314 177.353 176.000 0.064 0.000 0.972 448 Q CA 1.780 57.619 55.803 0.060 0.000 0.847 448 Q CB -0.104 28.667 28.738 0.054 0.000 0.903 448 Q HN 0.287 nan 8.270 nan 0.000 0.433 449 D N -0.173 120.261 120.400 0.056 0.000 2.104 449 D HA -0.154 3.927 4.640 -0.932 0.000 0.194 449 D C 1.827 178.150 176.300 0.039 0.000 0.994 449 D CA 1.314 55.345 54.000 0.053 0.000 0.830 449 D CB -0.148 40.687 40.800 0.057 0.000 0.959 449 D HN 0.357 nan 8.370 nan 0.000 0.452 450 I N 0.538 121.134 120.570 0.042 0.000 2.252 450 I HA -0.219 3.392 4.170 -0.932 0.000 0.245 450 I C 2.429 178.515 176.117 -0.051 0.000 1.102 450 I CA 0.606 61.910 61.300 0.006 0.000 1.385 450 I CB -0.101 37.944 38.000 0.074 0.000 1.064 450 I HN -0.043 nan 8.210 nan 0.000 0.414 451 I N 0.806 121.364 120.570 -0.020 0.000 2.208 451 I HA -0.341 3.270 4.170 -0.932 0.000 0.245 451 I C 2.024 178.136 176.117 -0.009 0.000 1.097 451 I CA 1.509 62.767 61.300 -0.069 0.000 1.363 451 I CB -0.413 37.616 38.000 0.048 0.000 1.051 451 I HN 0.246 nan 8.210 nan 0.000 0.413 452 D N 0.600 121.077 120.400 0.128 0.000 2.117 452 D HA -0.147 3.934 4.640 -0.932 0.000 0.197 452 D C 2.289 178.658 176.300 0.115 0.000 0.987 452 D CA 1.214 55.340 54.000 0.209 0.000 0.829 452 D CB -0.278 40.598 40.800 0.127 0.000 0.961 452 D HN 0.291 nan 8.370 nan 0.000 0.460 453 L N 0.469 121.698 121.223 0.010 0.000 2.093 453 L HA -0.128 3.653 4.340 -0.932 0.000 0.208 453 L C 2.360 179.181 176.870 -0.081 0.000 1.085 453 L CA 1.028 55.846 54.840 -0.036 0.000 0.755 453 L CB -0.192 41.820 42.059 -0.078 0.000 0.904 453 L HN -0.025 nan 8.230 nan 0.000 0.435 454 K N -0.204 120.094 120.400 -0.170 0.000 2.032 454 K HA -0.188 3.573 4.320 -0.932 0.000 0.209 454 K C 2.074 178.545 176.600 -0.215 0.000 1.048 454 K CA 1.697 57.826 56.287 -0.263 0.000 0.927 454 K CB -0.300 31.947 32.500 -0.421 0.000 0.712 454 K HN 0.170 nan 8.250 nan 0.000 0.441 455 F N 0.826 120.757 119.950 -0.031 0.000 2.146 455 F HA -0.182 3.788 4.527 -0.928 0.000 0.298 455 F C 2.587 178.374 175.800 -0.022 0.000 1.096 455 F CA 0.828 58.815 58.000 -0.022 0.000 1.275 455 F CB -0.374 38.618 39.000 -0.014 0.000 1.008 455 F HN 0.058 nan 8.300 nan 0.000 0.480 456 A N 0.444 123.356 122.820 0.153 0.000 1.940 456 A HA -0.172 3.589 4.320 -0.932 0.000 0.219 456 A C 2.132 179.739 177.584 0.037 0.000 1.176 456 A CA 1.726 53.809 52.037 0.078 0.000 0.631 456 A CB -1.036 17.993 19.000 0.048 0.000 0.814 456 A HN 0.407 nan 8.150 nan 0.000 0.446 457 I N -0.456 120.117 120.570 0.004 0.000 2.286 457 I HA -0.188 3.423 4.170 -0.932 0.000 0.245 457 I C 2.874 178.989 176.117 -0.005 0.000 1.104 457 I CA 0.987 62.277 61.300 -0.017 0.000 1.397 457 I CB -0.230 37.736 38.000 -0.056 0.000 1.072 457 I HN 0.311 nan 8.210 nan 0.000 0.417 458 A N -0.531 122.289 122.820 -0.000 0.000 2.019 458 A HA -0.229 3.532 4.320 -0.932 0.000 0.219 458 A C 1.799 179.404 177.584 0.036 0.000 1.164 458 A CA 1.925 53.971 52.037 0.014 0.000 0.644 458 A CB -0.353 18.661 19.000 0.023 0.000 0.805 458 A HN 0.343 nan 8.150 nan 0.000 0.449 459 D N -1.190 119.240 120.400 0.051 0.000 2.395 459 D HA 0.069 4.150 4.640 -0.932 0.000 0.213 459 D C 1.813 178.130 176.300 0.028 0.000 1.110 459 D CA 0.810 54.837 54.000 0.045 0.000 0.835 459 D CB 0.194 41.029 40.800 0.058 0.000 0.965 459 D HN 0.480 nan 8.370 nan 0.000 0.505 460 S N -1.124 114.589 115.700 0.022 0.000 2.481 460 S HA 0.102 4.013 4.470 -0.932 0.000 0.231 460 S C 1.897 176.504 174.600 0.012 0.000 0.996 460 S CA 0.766 58.975 58.200 0.015 0.000 0.942 460 S CB 0.016 63.222 63.200 0.009 0.000 0.768 460 S HN 0.245 nan 8.310 nan 0.000 0.520 461 G N 0.947 109.754 108.800 0.012 0.000 2.179 461 G HA2 -0.238 3.163 3.960 -0.932 0.000 0.260 461 G HA3 -0.238 3.163 3.960 -0.932 0.000 0.260 461 G C -0.001 174.904 174.900 0.008 0.000 0.977 461 G CA 0.194 45.300 45.100 0.010 0.000 0.641 461 G HN 0.545 nan 8.290 nan 0.000 0.533 462 L N 1.931 123.158 121.223 0.008 0.000 2.490 462 L HA 0.386 4.167 4.340 -0.932 0.000 0.274 462 L C 1.526 178.399 176.870 0.004 0.000 1.201 462 L CA 0.411 55.255 54.840 0.008 0.000 0.869 462 L CB 0.717 42.782 42.059 0.009 0.000 1.123 462 L HN 0.492 nan 8.230 nan 0.000 0.484 463 S N 1.728 117.430 115.700 0.005 0.000 2.652 463 S HA 0.247 4.158 4.470 -0.932 0.000 0.270 463 S C 1.185 175.782 174.600 -0.005 0.000 1.243 463 S CA -0.986 57.213 58.200 -0.001 0.000 0.999 463 S CB 1.645 64.845 63.200 -0.001 0.000 0.973 463 S HN 0.327 nan 8.310 nan 0.000 0.544 464 V N 1.778 121.681 119.914 -0.019 0.000 2.250 464 V HA -0.225 3.336 4.120 -0.932 0.000 0.250 464 V C 3.092 179.174 176.094 -0.020 0.000 1.060 464 V CA 2.620 64.900 62.300 -0.034 0.000 1.030 464 V CB -1.634 30.156 31.823 -0.056 0.000 0.643 464 V HN 1.103 nan 8.190 nan 0.000 0.445 465 S N -0.206 115.486 115.700 -0.013 0.000 2.383 465 S HA -0.277 3.634 4.470 -0.932 0.000 0.229 465 S C 1.852 176.473 174.600 0.035 0.000 1.030 465 S CA 2.081 60.282 58.200 0.002 0.000 1.002 465 S CB -0.405 62.794 63.200 -0.002 0.000 0.829 465 S HN 0.754 nan 8.310 nan 0.000 0.467 466 E N 0.939 121.158 120.200 0.033 0.000 2.046 466 E HA 0.015 3.806 4.350 -0.932 0.000 0.190 466 E C 2.223 178.863 176.600 0.068 0.000 0.982 466 E CA 1.265 57.694 56.400 0.049 0.000 0.800 466 E CB -0.334 29.386 29.700 0.033 0.000 0.756 466 E HN 0.493 nan 8.360 nan 0.000 0.449 467 L N 0.673 121.926 121.223 0.051 0.000 1.989 467 L HA -0.212 3.568 4.340 -0.932 0.000 0.211 467 L C 2.528 179.478 176.870 0.133 0.000 1.071 467 L CA 0.914 55.793 54.840 0.065 0.000 0.749 467 L CB -0.588 41.487 42.059 0.026 0.000 0.890 467 L HN 0.058 nan 8.230 nan 0.000 0.431 468 V N -0.745 119.239 119.914 0.117 0.000 2.287 468 V HA -0.311 3.250 4.120 -0.932 0.000 0.248 468 V C 2.627 178.931 176.094 0.350 0.000 1.053 468 V CA 2.119 64.549 62.300 0.217 0.000 1.027 468 V CB -0.400 31.452 31.823 0.048 0.000 0.646 468 V HN 0.387 nan 8.190 nan 0.000 0.447 469 S N -0.637 115.200 115.700 0.228 0.000 2.353 469 S HA -0.212 3.699 4.470 -0.932 0.000 0.222 469 S C 1.975 176.728 174.600 0.255 0.000 1.035 469 S CA 1.689 60.035 58.200 0.244 0.000 1.025 469 S CB -0.391 62.904 63.200 0.159 0.000 0.902 469 S HN 0.387 nan 8.310 nan 0.000 0.440 470 V N 1.587 121.611 119.914 0.183 0.000 2.427 470 V HA -0.126 3.434 4.120 -0.932 0.000 0.248 470 V C 2.341 178.517 176.094 0.136 0.000 1.051 470 V CA 1.726 64.106 62.300 0.133 0.000 1.048 470 V CB -0.846 31.027 31.823 0.083 0.000 0.666 470 V HN 0.487 nan 8.190 nan 0.000 0.456 471 A N -0.392 122.552 122.820 0.205 0.000 1.873 471 A HA -0.239 3.522 4.320 -0.932 0.000 0.215 471 A C 2.211 179.843 177.584 0.081 0.000 1.186 471 A CA 1.807 53.947 52.037 0.172 0.000 0.616 471 A CB -0.991 18.222 19.000 0.356 0.000 0.823 471 A HN 0.817 nan 8.150 nan 0.000 0.442 472 W N 0.777 122.102 121.300 0.042 0.000 2.355 472 W HA -0.180 4.685 4.660 0.343 0.000 0.309 472 W C 2.338 178.833 176.519 -0.039 0.000 1.206 472 W CA 2.002 59.310 57.345 -0.063 0.000 1.284 472 W CB -0.329 29.191 29.460 0.100 0.000 1.145 472 W HN 0.426 nan 8.180 nan 0.000 0.502 473 A N 0.191 123.088 122.820 0.128 0.000 1.908 473 A HA -0.280 3.481 4.320 -0.932 0.000 0.218 473 A C 2.104 179.635 177.584 -0.089 0.000 1.181 473 A CA 2.508 54.572 52.037 0.046 0.000 0.627 473 A CB -1.350 17.722 19.000 0.120 0.000 0.818 473 A HN 0.350 nan 8.150 nan 0.000 0.445 474 S N -0.865 114.774 115.700 -0.101 0.000 2.387 474 S HA 0.091 4.001 4.470 -0.932 0.000 0.226 474 S C 1.958 176.436 174.600 -0.203 0.000 1.026 474 S CA 1.419 59.545 58.200 -0.124 0.000 0.972 474 S CB -0.323 62.823 63.200 -0.090 0.000 0.814 474 S HN 0.807 nan 8.310 nan 0.000 0.477 475 A N 0.744 123.357 122.820 -0.345 0.000 2.095 475 A HA 0.200 3.961 4.320 -0.932 0.000 0.212 475 A C 2.087 179.358 177.584 -0.522 0.000 1.162 475 A CA 1.031 52.806 52.037 -0.436 0.000 0.753 475 A CB -0.531 18.128 19.000 -0.567 0.000 0.840 475 A HN 0.688 nan 8.150 nan 0.000 0.468 476 S N -0.037 115.248 115.700 -0.691 0.000 2.607 476 S HA -0.074 3.837 4.470 -0.932 0.000 0.224 476 S C 1.470 175.916 174.600 -0.257 0.000 0.969 476 S CA 1.200 58.950 58.200 -0.750 0.000 0.927 476 S CB -0.995 61.563 63.200 -1.070 0.000 0.772 476 S HN 0.673 nan 8.310 nan 0.000 0.533 477 T N -1.489 112.992 114.554 -0.123 0.000 3.129 477 T HA 0.240 4.031 4.350 -0.932 0.000 0.251 477 T C 0.181 174.902 174.700 0.035 0.000 1.117 477 T CA -0.625 61.489 62.100 0.023 0.000 1.034 477 T CB -0.807 68.116 68.868 0.092 0.000 0.968 477 T HN 0.336 nan 8.240 nan 0.000 0.526 478 F N 2.728 122.596 119.950 -0.137 0.000 2.563 478 F HA 0.486 4.451 4.527 -0.937 0.000 0.363 478 F C 0.486 176.248 175.800 -0.064 0.000 1.123 478 F CA -0.758 57.177 58.000 -0.109 0.000 1.307 478 F CB 0.510 39.412 39.000 -0.163 0.000 1.115 478 F HN -0.096 nan 8.300 nan 0.000 0.592 479 R N 3.466 123.487 120.500 -0.797 0.000 2.371 479 R HA 0.306 4.087 4.340 -0.932 0.000 0.312 479 R C 0.938 176.742 176.300 -0.826 0.000 0.980 479 R CA 0.079 55.856 56.100 -0.539 0.000 0.867 479 R CB 1.307 31.407 30.300 -0.334 0.000 1.163 479 R HN 0.874 nan 8.270 nan 0.000 0.492 480 G N 1.530 110.118 108.800 -0.353 0.000 2.443 480 G HA2 -0.196 3.204 3.960 -0.932 0.000 0.219 480 G HA3 -0.196 3.204 3.960 -0.932 0.000 0.219 480 G C 1.291 176.134 174.900 -0.095 0.000 1.131 480 G CA 0.725 45.787 45.100 -0.065 0.000 0.775 480 G HN 0.706 nan 8.290 nan 0.000 0.547 481 G N 1.247 109.978 108.800 -0.116 0.000 2.440 481 G HA2 -0.175 3.226 3.960 -0.932 0.000 0.218 481 G HA3 -0.175 3.226 3.960 -0.932 0.000 0.218 481 G C 1.319 176.154 174.900 -0.109 0.000 1.154 481 G CA 1.674 46.724 45.100 -0.084 0.000 0.767 481 G HN 0.588 nan 8.290 nan 0.000 0.552 482 D N -2.021 118.273 120.400 -0.177 0.000 2.520 482 D HA 0.104 4.185 4.640 -0.932 0.000 0.223 482 D C 0.835 176.986 176.300 -0.250 0.000 1.186 482 D CA -0.143 53.748 54.000 -0.183 0.000 0.821 482 D CB -0.138 40.563 40.800 -0.165 0.000 1.072 482 D HN 0.275 nan 8.370 nan 0.000 0.518 483 K N -0.227 119.974 120.400 -0.332 0.000 3.339 483 K HA -0.126 3.635 4.320 -0.932 0.000 0.299 483 K C -0.218 176.221 176.600 -0.269 0.000 1.270 483 K CA 0.524 56.654 56.287 -0.261 0.000 0.875 483 K CB -0.623 31.812 32.500 -0.108 0.000 1.298 483 K HN 0.125 nan 8.250 nan 0.000 0.485 484 R N 0.279 120.504 120.500 -0.458 0.000 2.596 484 R HA 0.677 4.458 4.340 -0.932 0.000 0.267 484 R C 0.979 177.098 176.300 -0.303 0.000 1.026 484 R CA 0.458 56.294 56.100 -0.440 0.000 1.087 484 R CB 0.961 30.878 30.300 -0.640 0.000 1.132 484 R HN 0.344 nan 8.270 nan 0.000 0.531 485 G N -0.765 107.973 108.800 -0.103 0.000 2.698 485 G HA2 0.246 3.647 3.960 -0.932 0.000 0.225 485 G HA3 0.246 3.647 3.960 -0.932 0.000 0.225 485 G C 0.009 174.994 174.900 0.141 0.000 1.345 485 G CA -0.017 45.105 45.100 0.037 0.000 0.871 485 G HN 1.162 nan 8.290 nan 0.000 0.540 486 G N -2.500 106.361 108.800 0.101 0.000 2.631 486 G HA2 0.446 3.847 3.960 -0.932 0.000 0.504 486 G HA3 0.446 3.847 3.960 -0.932 0.000 0.504 486 G C 1.022 175.886 174.900 -0.060 0.000 1.306 486 G CA 1.138 46.247 45.100 0.015 0.000 0.897 486 G HN 2.470 nan 8.290 nan 0.000 0.520 487 A N -0.336 122.408 122.820 -0.127 0.000 2.123 487 A HA 0.292 4.053 4.320 -0.932 0.000 0.214 487 A C 1.240 178.778 177.584 -0.077 0.000 1.152 487 A CA 1.483 53.449 52.037 -0.119 0.000 0.728 487 A CB -0.261 18.646 19.000 -0.155 0.000 0.814 487 A HN 0.976 nan 8.150 nan 0.000 0.464 488 N N -0.059 118.601 118.700 -0.067 0.000 2.497 488 N HA 0.343 4.523 4.740 -0.932 0.000 0.268 488 N C 1.129 176.635 175.510 -0.006 0.000 1.171 488 N CA 1.429 54.456 53.050 -0.039 0.000 0.948 488 N CB 0.781 39.244 38.487 -0.039 0.000 1.069 488 N HN 0.527 nan 8.380 nan 0.000 0.460 489 G N 2.456 111.256 108.800 -0.001 0.000 2.234 489 G HA2 -0.167 3.234 3.960 -0.932 0.000 0.235 489 G HA3 -0.167 3.234 3.960 -0.932 0.000 0.235 489 G C 0.395 175.290 174.900 -0.007 0.000 0.997 489 G CA 0.363 45.470 45.100 0.011 0.000 0.623 489 G HN 1.636 nan 8.290 nan 0.000 0.514 490 A N -0.596 122.210 122.820 -0.024 0.000 2.739 490 A HA -0.228 3.533 4.320 -0.932 0.000 0.296 490 A C 1.524 179.076 177.584 -0.053 0.000 1.488 490 A CA 2.176 54.190 52.037 -0.038 0.000 0.746 490 A CB -1.814 17.167 19.000 -0.031 0.000 1.047 490 A HN 1.172 nan 8.150 nan 0.000 0.477 491 R N -1.017 119.446 120.500 -0.062 0.000 2.237 491 R HA -0.065 3.716 4.340 -0.932 0.000 0.219 491 R C 1.941 178.148 176.300 -0.155 0.000 1.080 491 R CA 1.316 57.357 56.100 -0.098 0.000 0.995 491 R CB -0.266 29.979 30.300 -0.092 0.000 0.875 491 R HN 0.691 nan 8.270 nan 0.000 0.462 492 L N 0.758 121.900 121.223 -0.136 0.000 2.191 492 L HA -0.062 3.719 4.340 -0.932 0.000 0.212 492 L C 2.012 178.808 176.870 -0.124 0.000 1.103 492 L CA 1.592 56.343 54.840 -0.149 0.000 0.769 492 L CB -0.293 41.711 42.059 -0.093 0.000 0.908 492 L HN 0.092 nan 8.230 nan 0.000 0.438 493 A N -1.358 121.407 122.820 -0.092 0.000 2.208 493 A HA 0.259 4.020 4.320 -0.932 0.000 0.209 493 A C 0.919 178.455 177.584 -0.079 0.000 1.161 493 A CA 0.168 52.163 52.037 -0.070 0.000 0.782 493 A CB -0.382 18.590 19.000 -0.047 0.000 0.816 493 A HN 0.377 nan 8.150 nan 0.000 0.477 494 L N -0.860 120.299 121.223 -0.108 0.000 2.298 494 L HA 0.517 4.298 4.340 -0.932 0.000 0.268 494 L C 0.060 176.836 176.870 -0.156 0.000 1.010 494 L CA -1.123 53.652 54.840 -0.108 0.000 0.812 494 L CB 0.757 42.758 42.059 -0.095 0.000 1.331 494 L HN 0.090 nan 8.230 nan 0.000 0.450 495 M N 1.971 121.492 119.600 -0.132 0.000 2.249 495 M HA 0.244 4.165 4.480 -0.932 0.000 0.351 495 M C -1.683 174.514 176.300 -0.171 0.000 1.180 495 M CA -1.873 53.338 55.300 -0.150 0.000 1.127 495 M CB 0.921 33.471 32.600 -0.084 0.000 1.546 495 M HN 0.329 nan 8.290 nan 0.000 0.461 496 P HA 0.095 nan 4.420 nan 0.000 0.257 496 P C 0.784 177.693 177.300 -0.652 0.000 1.241 496 P CA 0.546 63.499 63.100 -0.246 0.000 0.816 496 P CB 0.402 32.088 31.700 -0.023 0.000 1.150 497 Q N 0.331 119.570 119.800 -0.935 0.000 2.135 497 Q HA -0.146 3.635 4.340 -0.932 0.000 0.204 497 Q C 2.371 177.971 176.000 -0.667 0.000 0.981 497 Q CA 1.235 56.205 55.803 -1.389 0.000 0.856 497 Q CB -0.287 27.874 28.738 -0.961 0.000 0.902 497 Q HN 0.206 nan 8.270 nan 0.000 0.425 498 R N 0.450 120.727 120.500 -0.372 0.000 2.200 498 R HA -0.168 3.613 4.340 -0.932 0.000 0.234 498 R C 0.571 176.813 176.300 -0.097 0.000 1.127 498 R CA 1.462 57.456 56.100 -0.177 0.000 0.989 498 R CB 0.159 30.387 30.300 -0.121 0.000 0.869 498 R HN 0.175 nan 8.270 nan 0.000 0.459 499 D N -1.646 118.688 120.400 -0.109 0.000 2.379 499 D HA 0.006 4.087 4.640 -0.932 0.000 0.208 499 D C -0.599 175.807 176.300 0.176 0.000 1.065 499 D CA -0.114 53.903 54.000 0.028 0.000 0.848 499 D CB 0.224 41.044 40.800 0.035 0.000 0.949 499 D HN 0.069 nan 8.370 nan 0.000 0.509 500 W N 2.134 123.433 121.300 -0.003 0.000 2.343 500 W HA -0.005 4.086 4.660 -0.950 0.000 0.337 500 W C 1.324 177.827 176.519 -0.027 0.000 1.320 500 W CA -0.638 56.696 57.345 -0.018 0.000 1.290 500 W CB 0.071 29.506 29.460 -0.042 0.000 1.206 500 W HN 0.020 nan 8.180 nan 0.000 0.565 501 D N 1.657 122.167 120.400 0.183 0.000 2.126 501 D HA -0.223 3.858 4.640 -0.932 0.000 0.190 501 D C 2.173 178.487 176.300 0.023 0.000 1.001 501 D CA 1.753 55.820 54.000 0.111 0.000 0.841 501 D CB -0.680 40.190 40.800 0.115 0.000 0.949 501 D HN 0.260 nan 8.370 nan 0.000 0.446 502 V N 1.162 120.898 119.914 -0.296 0.000 2.568 502 V HA -0.192 3.369 4.120 -0.932 0.000 0.253 502 V C 1.037 177.128 176.094 -0.006 0.000 1.072 502 V CA 1.622 63.615 62.300 -0.511 0.000 1.084 502 V CB -0.294 30.939 31.823 -0.983 0.000 0.676 502 V HN 0.135 nan 8.190 nan 0.000 0.469 503 N N 0.068 118.830 118.700 0.103 0.000 2.322 503 N HA 0.215 4.396 4.740 -0.932 0.000 0.194 503 N C 1.543 177.126 175.510 0.123 0.000 1.126 503 N CA 0.854 53.985 53.050 0.135 0.000 0.845 503 N CB 0.288 38.851 38.487 0.127 0.000 0.976 503 N HN 0.559 nan 8.380 nan 0.000 0.475 504 A N 1.005 123.910 122.820 0.141 0.000 1.908 504 A HA -0.073 3.687 4.320 -0.932 0.000 0.218 504 A C 2.324 179.964 177.584 0.093 0.000 1.181 504 A CA 1.888 53.995 52.037 0.117 0.000 0.627 504 A CB -0.661 18.421 19.000 0.138 0.000 0.818 504 A HN 0.293 nan 8.150 nan 0.000 0.445 505 A N -0.155 122.728 122.820 0.105 0.000 1.858 505 A HA 0.166 3.927 4.320 -0.932 0.000 0.216 505 A C 2.557 180.189 177.584 0.080 0.000 1.190 505 A CA 2.225 54.309 52.037 0.079 0.000 0.617 505 A CB -1.210 17.837 19.000 0.078 0.000 0.827 505 A HN 1.155 nan 8.150 nan 0.000 0.443 506 A N -0.681 122.201 122.820 0.103 0.000 1.917 506 A HA -0.096 3.665 4.320 -0.932 0.000 0.219 506 A C 2.162 179.782 177.584 0.062 0.000 1.182 506 A CA 2.033 54.127 52.037 0.095 0.000 0.633 506 A CB -0.965 18.103 19.000 0.114 0.000 0.819 506 A HN 0.483 nan 8.150 nan 0.000 0.448 507 V N 0.653 120.599 119.914 0.053 0.000 3.041 507 V HA -0.166 3.395 4.120 -0.932 0.000 0.260 507 V C 2.262 178.372 176.094 0.026 0.000 1.105 507 V CA 1.781 64.100 62.300 0.030 0.000 1.125 507 V CB -0.898 30.939 31.823 0.023 0.000 0.730 507 V HN 0.810 nan 8.190 nan 0.000 0.479 508 R N 0.945 121.465 120.500 0.034 0.000 2.328 508 R HA 0.247 4.028 4.340 -0.932 0.000 0.200 508 R C 1.449 177.763 176.300 0.024 0.000 0.983 508 R CA 1.036 57.152 56.100 0.027 0.000 1.062 508 R CB -0.347 29.970 30.300 0.028 0.000 0.956 508 R HN 0.333 nan 8.270 nan 0.000 0.479 509 A N 0.376 123.212 122.820 0.026 0.000 2.324 509 A HA 0.298 4.059 4.320 -0.932 0.000 0.220 509 A C 1.766 179.359 177.584 0.016 0.000 1.209 509 A CA -0.334 51.717 52.037 0.023 0.000 0.918 509 A CB 0.071 19.091 19.000 0.033 0.000 0.959 509 A HN 0.264 nan 8.150 nan 0.000 0.507 510 L N 0.113 121.343 121.223 0.013 0.000 2.017 510 L HA -0.088 3.693 4.340 -0.932 0.000 0.208 510 L C -0.676 176.195 176.870 0.001 0.000 1.073 510 L CA 1.584 56.426 54.840 0.004 0.000 0.745 510 L CB -1.041 41.017 42.059 -0.002 0.000 0.894 510 L HN 0.202 nan 8.230 nan 0.000 0.432 511 P HA -0.160 nan 4.420 nan 0.000 0.218 511 P C 1.761 179.063 177.300 0.003 0.000 1.146 511 P CA 1.201 64.302 63.100 0.003 0.000 0.813 511 P CB 0.068 31.771 31.700 0.006 0.000 0.778 512 V N -1.068 118.848 119.914 0.004 0.000 2.591 512 V HA -0.142 3.419 4.120 -0.932 0.000 0.249 512 V C 2.294 178.387 176.094 -0.001 0.000 1.053 512 V CA 1.373 63.675 62.300 0.004 0.000 1.068 512 V CB -0.993 30.834 31.823 0.006 0.000 0.689 512 V HN 0.074 nan 8.190 nan 0.000 0.462 513 L N -0.517 120.704 121.223 -0.005 0.000 2.131 513 L HA -0.085 3.696 4.340 -0.932 0.000 0.206 513 L C 2.473 179.333 176.870 -0.016 0.000 1.087 513 L CA 1.297 56.129 54.840 -0.014 0.000 0.767 513 L CB -0.701 41.348 42.059 -0.017 0.000 0.917 513 L HN 0.327 nan 8.230 nan 0.000 0.441 514 E N 0.847 121.040 120.200 -0.011 0.000 2.070 514 E HA -0.304 3.487 4.350 -0.932 0.000 0.197 514 E C 2.139 178.737 176.600 -0.003 0.000 1.004 514 E CA 1.733 58.128 56.400 -0.009 0.000 0.805 514 E CB -0.086 29.611 29.700 -0.005 0.000 0.744 514 E HN 0.358 nan 8.360 nan 0.000 0.451 515 K N 1.144 121.544 120.400 0.000 0.000 2.026 515 K HA -0.157 3.604 4.320 -0.932 0.000 0.208 515 K C 2.095 178.698 176.600 0.004 0.000 1.048 515 K CA 1.272 57.562 56.287 0.005 0.000 0.929 515 K CB -0.160 32.344 32.500 0.007 0.000 0.713 515 K HN 0.050 nan 8.250 nan 0.000 0.439 516 I N 1.269 121.838 120.570 -0.002 0.000 2.264 516 I HA -0.309 3.302 4.170 -0.932 0.000 0.248 516 I C 2.873 178.984 176.117 -0.011 0.000 1.111 516 I CA 1.244 62.541 61.300 -0.005 0.000 1.382 516 I CB -0.369 37.624 38.000 -0.012 0.000 1.060 516 I HN 0.472 nan 8.210 nan 0.000 0.418 517 Q N 1.457 121.244 119.800 -0.022 0.000 2.119 517 Q HA -0.218 3.563 4.340 -0.932 0.000 0.201 517 Q C 2.078 178.076 176.000 -0.004 0.000 0.972 517 Q CA 1.684 57.465 55.803 -0.036 0.000 0.847 517 Q CB 0.069 28.775 28.738 -0.053 0.000 0.903 517 Q HN 0.495 nan 8.270 nan 0.000 0.433 518 K N 0.194 120.601 120.400 0.011 0.000 2.007 518 K HA -0.109 3.652 4.320 -0.932 0.000 0.206 518 K C 2.060 178.680 176.600 0.033 0.000 1.047 518 K CA 1.326 57.631 56.287 0.030 0.000 0.937 518 K CB -0.029 32.487 32.500 0.026 0.000 0.718 518 K HN 0.257 nan 8.250 nan 0.000 0.438 519 E N 0.329 120.544 120.200 0.024 0.000 2.171 519 E HA -0.210 3.581 4.350 -0.932 0.000 0.197 519 E C 2.059 178.677 176.600 0.031 0.000 0.997 519 E CA 1.273 57.689 56.400 0.027 0.000 0.810 519 E CB -0.037 29.676 29.700 0.022 0.000 0.738 519 E HN 0.154 nan 8.360 nan 0.000 0.467 520 S N -1.029 114.688 115.700 0.028 0.000 2.355 520 S HA 0.044 3.955 4.470 -0.932 0.000 0.216 520 S C 1.656 176.289 174.600 0.056 0.000 1.037 520 S CA 1.158 59.377 58.200 0.032 0.000 0.955 520 S CB -0.168 63.039 63.200 0.012 0.000 0.877 520 S HN 0.412 nan 8.310 nan 0.000 0.488 521 G N 1.359 110.204 108.800 0.076 0.000 2.187 521 G HA2 -0.247 3.153 3.960 -0.932 0.000 0.261 521 G HA3 -0.247 3.153 3.960 -0.932 0.000 0.261 521 G C 0.823 175.883 174.900 0.266 0.000 1.000 521 G CA 0.940 46.148 45.100 0.180 0.000 0.718 521 G HN 0.464 nan 8.290 nan 0.000 0.519 522 K N -0.470 120.010 120.400 0.132 0.000 2.334 522 K HA 0.587 4.348 4.320 -0.932 0.000 0.195 522 K C 1.179 177.826 176.600 0.079 0.000 1.045 522 K CA 1.208 57.585 56.287 0.151 0.000 1.004 522 K CB 0.495 33.038 32.500 0.073 0.000 0.837 522 K HN 1.039 nan 8.250 nan 0.000 0.510 523 A N 0.594 123.232 122.820 -0.303 0.000 2.556 523 A HA 0.537 4.298 4.320 -0.932 0.000 0.294 523 A C -0.395 176.504 177.584 -1.142 0.000 1.091 523 A CA -0.628 51.022 52.037 -0.644 0.000 0.704 523 A CB 1.001 19.872 19.000 -0.215 0.000 1.300 523 A HN 0.108 nan 8.150 nan 0.000 0.406 524 S N 0.129 115.229 115.700 -0.999 0.000 2.576 524 S HA 0.218 4.129 4.470 -0.932 0.000 0.272 524 S C 1.020 175.457 174.600 -0.271 0.000 1.352 524 S CA 0.173 58.045 58.200 -0.547 0.000 1.021 524 S CB 0.366 63.461 63.200 -0.174 0.000 0.887 524 S HN 1.499 nan 8.310 nan 0.000 0.542 525 L N 1.696 122.831 121.223 -0.146 0.000 2.141 525 L HA 0.081 3.862 4.340 -0.932 0.000 0.209 525 L C 2.506 179.341 176.870 -0.058 0.000 1.094 525 L CA 2.102 56.892 54.840 -0.083 0.000 0.763 525 L CB -1.519 40.512 42.059 -0.046 0.000 0.908 525 L HN 0.928 nan 8.230 nan 0.000 0.437 526 A N -0.631 122.160 122.820 -0.049 0.000 1.883 526 A HA -0.262 3.499 4.320 -0.932 0.000 0.217 526 A C 2.072 179.652 177.584 -0.007 0.000 1.186 526 A CA 2.101 54.120 52.037 -0.030 0.000 0.624 526 A CB -0.918 18.068 19.000 -0.023 0.000 0.822 526 A HN 0.510 nan 8.150 nan 0.000 0.444 527 D N -0.351 120.049 120.400 0.001 0.000 2.144 527 D HA -0.079 4.002 4.640 -0.932 0.000 0.199 527 D C 1.843 178.189 176.300 0.076 0.000 0.984 527 D CA 0.971 55.041 54.000 0.116 0.000 0.834 527 D CB -0.264 40.614 40.800 0.131 0.000 0.955 527 D HN 0.511 nan 8.370 nan 0.000 0.465 528 I N 0.561 121.114 120.570 -0.029 0.000 2.252 528 I HA -0.213 3.398 4.170 -0.932 0.000 0.245 528 I C 2.309 178.393 176.117 -0.054 0.000 1.102 528 I CA 0.540 61.796 61.300 -0.073 0.000 1.385 528 I CB -0.018 37.932 38.000 -0.083 0.000 1.064 528 I HN -0.021 nan 8.210 nan 0.000 0.414 529 I N -0.058 120.497 120.570 -0.025 0.000 2.194 529 I HA -0.302 3.309 4.170 -0.932 0.000 0.246 529 I C 2.423 178.549 176.117 0.016 0.000 1.093 529 I CA 1.374 62.670 61.300 -0.006 0.000 1.355 529 I CB -0.351 37.642 38.000 -0.012 0.000 1.046 529 I HN 0.050 nan 8.210 nan 0.000 0.413 530 V N 0.531 120.466 119.914 0.035 0.000 2.488 530 V HA -0.210 3.351 4.120 -0.932 0.000 0.246 530 V C 2.303 178.417 176.094 0.033 0.000 1.046 530 V CA 1.105 63.455 62.300 0.083 0.000 1.053 530 V CB -0.281 31.641 31.823 0.165 0.000 0.679 530 V HN 0.406 nan 8.190 nan 0.000 0.458 531 L N 0.275 121.399 121.223 -0.167 0.000 2.079 531 L HA -0.220 3.561 4.340 -0.932 0.000 0.210 531 L C 2.612 179.368 176.870 -0.189 0.000 1.081 531 L CA 2.016 56.592 54.840 -0.439 0.000 0.752 531 L CB -0.590 41.129 42.059 -0.567 0.000 0.896 531 L HN 0.409 nan 8.230 nan 0.000 0.433 532 A N -0.234 122.535 122.820 -0.085 0.000 1.902 532 A HA -0.165 3.596 4.320 -0.932 0.000 0.217 532 A C 2.296 179.906 177.584 0.042 0.000 1.181 532 A CA 1.676 53.698 52.037 -0.025 0.000 0.623 532 A CB -1.180 17.822 19.000 0.004 0.000 0.818 532 A HN 0.506 nan 8.150 nan 0.000 0.443 533 G N -0.765 108.120 108.800 0.142 0.000 2.422 533 G HA2 -0.080 3.321 3.960 -0.932 0.000 0.218 533 G HA3 -0.080 3.321 3.960 -0.932 0.000 0.218 533 G C 1.490 176.533 174.900 0.238 0.000 1.146 533 G CA 1.147 46.446 45.100 0.331 0.000 0.769 533 G HN 0.313 nan 8.290 nan 0.000 0.547 534 V N 0.434 120.437 119.914 0.148 0.000 2.343 534 V HA -0.158 3.403 4.120 -0.932 0.000 0.247 534 V C 3.017 179.075 176.094 -0.060 0.000 1.051 534 V CA 1.461 63.786 62.300 0.042 0.000 1.036 534 V CB -0.234 31.554 31.823 -0.057 0.000 0.654 534 V HN 0.251 nan 8.190 nan 0.000 0.451 535 V N 0.743 120.608 119.914 -0.081 0.000 2.427 535 V HA -0.157 3.403 4.120 -0.932 0.000 0.248 535 V C 2.593 178.639 176.094 -0.080 0.000 1.051 535 V CA 2.076 64.318 62.300 -0.095 0.000 1.048 535 V CB -1.302 30.460 31.823 -0.100 0.000 0.666 535 V HN 0.614 nan 8.190 nan 0.000 0.456 536 G N -0.207 108.555 108.800 -0.064 0.000 2.421 536 G HA2 -0.201 3.199 3.960 -0.932 0.000 0.216 536 G HA3 -0.201 3.199 3.960 -0.932 0.000 0.216 536 G C 1.655 176.466 174.900 -0.149 0.000 1.171 536 G CA 1.236 46.286 45.100 -0.083 0.000 0.775 536 G HN 0.388 nan 8.290 nan 0.000 0.543 537 V N 0.589 120.377 119.914 -0.210 0.000 2.515 537 V HA -0.122 3.439 4.120 -0.932 0.000 0.250 537 V C 2.625 178.612 176.094 -0.178 0.000 1.058 537 V CA 1.974 64.112 62.300 -0.272 0.000 1.064 537 V CB -0.365 31.221 31.823 -0.394 0.000 0.675 537 V HN 0.453 nan 8.190 nan 0.000 0.461 538 E N -0.013 120.108 120.200 -0.131 0.000 2.072 538 E HA -0.218 3.573 4.350 -0.932 0.000 0.191 538 E C 2.311 178.863 176.600 -0.080 0.000 0.985 538 E CA 1.141 57.483 56.400 -0.095 0.000 0.801 538 E CB -0.090 29.562 29.700 -0.081 0.000 0.750 538 E HN 0.553 nan 8.360 nan 0.000 0.452 539 K N 0.360 120.712 120.400 -0.080 0.000 2.057 539 K HA -0.071 3.689 4.320 -0.932 0.000 0.206 539 K C 2.130 178.691 176.600 -0.066 0.000 1.050 539 K CA 0.996 57.248 56.287 -0.060 0.000 0.935 539 K CB -0.075 32.393 32.500 -0.053 0.000 0.715 539 K HN 0.026 nan 8.250 nan 0.000 0.439 540 A N 1.255 124.016 122.820 -0.099 0.000 1.972 540 A HA -0.102 3.659 4.320 -0.932 0.000 0.219 540 A C 2.263 179.792 177.584 -0.091 0.000 1.169 540 A CA 1.793 53.763 52.037 -0.111 0.000 0.635 540 A CB -0.515 18.376 19.000 -0.182 0.000 0.810 540 A HN 0.342 nan 8.150 nan 0.000 0.446 541 A N -0.350 122.413 122.820 -0.096 0.000 1.897 541 A HA 0.012 3.773 4.320 -0.932 0.000 0.215 541 A C 2.404 179.974 177.584 -0.024 0.000 1.181 541 A CA 1.793 53.789 52.037 -0.068 0.000 0.620 541 A CB -0.749 18.197 19.000 -0.089 0.000 0.821 541 A HN 0.488 nan 8.150 nan 0.000 0.443 542 S N 0.660 116.345 115.700 -0.025 0.000 2.383 542 S HA -0.007 3.904 4.470 -0.932 0.000 0.227 542 S C 2.178 176.781 174.600 0.005 0.000 1.026 542 S CA 1.006 59.203 58.200 -0.005 0.000 0.981 542 S CB -0.493 62.703 63.200 -0.006 0.000 0.818 542 S HN 0.785 nan 8.310 nan 0.000 0.472 543 A N 1.286 124.103 122.820 -0.006 0.000 2.076 543 A HA 0.216 3.977 4.320 -0.932 0.000 0.220 543 A C 1.999 179.592 177.584 0.015 0.000 1.160 543 A CA 1.435 53.471 52.037 -0.001 0.000 0.653 543 A CB -0.631 18.359 19.000 -0.016 0.000 0.801 543 A HN 0.551 nan 8.150 nan 0.000 0.455 544 A N -1.906 120.938 122.820 0.039 0.000 2.379 544 A HA 0.466 4.227 4.320 -0.932 0.000 0.236 544 A C 1.493 179.162 177.584 0.141 0.000 1.272 544 A CA 0.909 53.003 52.037 0.096 0.000 0.886 544 A CB -0.841 18.272 19.000 0.188 0.000 0.962 544 A HN 1.819 nan 8.150 nan 0.000 0.504 545 G N -0.993 107.853 108.800 0.077 0.000 2.132 545 G HA2 -0.181 3.220 3.960 -0.932 0.000 0.234 545 G HA3 -0.181 3.220 3.960 -0.932 0.000 0.234 545 G C -0.174 174.759 174.900 0.056 0.000 0.989 545 G CA 0.300 45.439 45.100 0.066 0.000 0.676 545 G HN 0.520 nan 8.290 nan 0.000 0.522 546 L N 1.054 122.299 121.223 0.037 0.000 2.381 546 L HA 0.608 4.388 4.340 -0.932 0.000 0.274 546 L C 0.079 176.944 176.870 -0.008 0.000 0.988 546 L CA -0.861 53.979 54.840 0.000 0.000 0.824 546 L CB 2.270 44.300 42.059 -0.049 0.000 1.263 546 L HN 0.071 nan 8.230 nan 0.000 0.410 547 S N 4.151 119.849 115.700 -0.004 0.000 2.452 547 S HA 0.620 4.531 4.470 -0.932 0.000 0.284 547 S C -0.433 174.167 174.600 -0.002 0.000 1.171 547 S CA -0.288 57.912 58.200 0.000 0.000 1.064 547 S CB 0.946 64.152 63.200 0.010 0.000 0.967 547 S HN 0.457 nan 8.310 nan 0.000 0.484 548 I N 2.324 122.893 120.570 -0.002 0.000 2.769 548 I HA 0.388 3.999 4.170 -0.932 0.000 0.298 548 I C -0.982 175.163 176.117 0.047 0.000 1.128 548 I CA -0.894 60.412 61.300 0.009 0.000 1.031 548 I CB 1.862 39.842 38.000 -0.033 0.000 1.235 548 I HN 0.696 nan 8.210 nan 0.000 0.423 549 H N 6.202 125.261 119.070 -0.020 0.000 2.604 549 H HA 0.495 4.495 4.556 -0.926 0.000 0.306 549 H C -1.444 173.885 175.328 0.002 0.000 1.075 549 H CA -0.246 55.795 56.048 -0.011 0.000 1.357 549 H CB 1.136 30.896 29.762 -0.004 0.000 1.426 549 H HN 0.274 nan 8.280 nan 0.000 0.470 550 V N 8.973 128.602 119.914 -0.475 0.000 2.385 550 V HA 0.236 3.797 4.120 -0.932 0.000 0.269 550 V C -1.959 173.797 176.094 -0.563 0.000 1.043 550 V CA -1.745 60.335 62.300 -0.368 0.000 0.906 550 V CB 0.809 32.546 31.823 -0.144 0.000 0.995 550 V HN 0.870 nan 8.190 nan 0.000 0.467 551 P HA 0.153 nan 4.420 nan 0.000 0.265 551 P C -0.983 176.339 177.300 0.036 0.000 1.193 551 P CA 0.170 63.171 63.100 -0.165 0.000 0.765 551 P CB 0.201 31.873 31.700 -0.046 0.000 0.823 552 F N 2.592 122.507 119.950 -0.058 0.000 2.573 552 F HA 0.648 4.612 4.527 -0.939 0.000 0.316 552 F C -1.378 174.409 175.800 -0.022 0.000 1.148 552 F CA -0.946 57.030 58.000 -0.040 0.000 0.940 552 F CB 1.381 40.363 39.000 -0.029 0.000 1.214 552 F HN 0.343 nan 8.300 nan 0.000 0.448 553 A N 8.120 130.426 122.820 -0.857 0.000 2.273 553 A HA 0.752 4.513 4.320 -0.932 0.000 0.315 553 A C -2.761 174.160 177.584 -1.106 0.000 1.256 553 A CA -1.673 49.915 52.037 -0.747 0.000 0.851 553 A CB 0.337 19.099 19.000 -0.397 0.000 1.172 553 A HN 0.504 nan 8.150 nan 0.000 0.508 554 P HA 0.443 nan 4.420 nan 0.000 0.273 554 P C 0.786 177.947 177.300 -0.231 0.000 1.250 554 P CA 0.983 63.835 63.100 -0.413 0.000 0.793 554 P CB 1.044 32.691 31.700 -0.087 0.000 1.011 555 G N -0.723 108.013 108.800 -0.107 0.000 2.367 555 G HA2 -0.135 3.266 3.960 -0.932 0.000 0.181 555 G HA3 -0.135 3.266 3.960 -0.932 0.000 0.181 555 G C 0.239 175.117 174.900 -0.037 0.000 1.000 555 G CA -0.533 44.532 45.100 -0.060 0.000 0.693 555 G HN 0.515 nan 8.290 nan 0.000 0.480 556 R N 0.366 120.835 120.500 -0.052 0.000 2.694 556 R HA 0.500 4.281 4.340 -0.932 0.000 0.268 556 R C 0.608 176.916 176.300 0.013 0.000 1.061 556 R CA 0.552 56.633 56.100 -0.031 0.000 1.133 556 R CB 1.123 31.398 30.300 -0.042 0.000 1.020 556 R HN 0.577 nan 8.270 nan 0.000 0.475 557 V N -1.744 118.185 119.914 0.025 0.000 2.960 557 V HA 0.404 3.965 4.120 -0.932 0.000 0.315 557 V C -0.690 175.428 176.094 0.041 0.000 1.087 557 V CA -1.270 61.066 62.300 0.060 0.000 0.982 557 V CB 2.211 34.074 31.823 0.067 0.000 1.039 557 V HN 0.517 nan 8.190 nan 0.000 0.437 558 D N 2.379 122.814 120.400 0.059 0.000 2.277 558 D HA 0.616 4.697 4.640 -0.932 0.000 0.249 558 D C 0.280 176.601 176.300 0.034 0.000 1.134 558 D CA 0.367 54.389 54.000 0.037 0.000 0.863 558 D CB 1.690 42.517 40.800 0.046 0.000 1.143 558 D HN 1.073 nan 8.370 nan 0.000 0.458 559 A N 3.203 126.035 122.820 0.019 0.000 2.316 559 A HA 0.519 4.280 4.320 -0.932 0.000 0.284 559 A C 0.651 178.237 177.584 0.003 0.000 1.115 559 A CA -0.709 51.338 52.037 0.015 0.000 0.812 559 A CB 0.675 19.685 19.000 0.017 0.000 1.064 559 A HN 0.610 nan 8.150 nan 0.000 0.489 560 R N 1.051 121.551 120.500 0.001 0.000 2.608 560 R HA 0.401 4.181 4.340 -0.932 0.000 0.255 560 R C 0.506 176.793 176.300 -0.021 0.000 1.086 560 R CA -0.549 55.546 56.100 -0.008 0.000 1.125 560 R CB 0.344 30.642 30.300 -0.002 0.000 1.193 560 R HN 0.602 nan 8.270 nan 0.000 0.553 561 Q N 0.398 120.183 119.800 -0.026 0.000 2.096 561 Q HA -0.173 3.608 4.340 -0.932 0.000 0.204 561 Q C 0.981 176.958 176.000 -0.038 0.000 0.982 561 Q CA 2.286 58.067 55.803 -0.037 0.000 0.850 561 Q CB -0.228 28.490 28.738 -0.034 0.000 0.901 561 Q HN 0.725 nan 8.270 nan 0.000 0.422 562 D N -0.428 119.955 120.400 -0.029 0.000 2.123 562 D HA -0.124 3.957 4.640 -0.932 0.000 0.200 562 D C 1.820 178.100 176.300 -0.033 0.000 0.976 562 D CA 0.961 54.944 54.000 -0.029 0.000 0.831 562 D CB -0.087 40.701 40.800 -0.020 0.000 0.974 562 D HN 0.458 nan 8.370 nan 0.000 0.469 563 Q N -0.066 119.719 119.800 -0.025 0.000 2.181 563 Q HA -0.100 3.681 4.340 -0.932 0.000 0.205 563 Q C 1.955 177.930 176.000 -0.042 0.000 0.980 563 Q CA 1.258 57.048 55.803 -0.021 0.000 0.862 563 Q CB -0.124 28.611 28.738 -0.004 0.000 0.905 563 Q HN 0.214 nan 8.270 nan 0.000 0.429 564 T N 0.880 115.401 114.554 -0.055 0.000 2.857 564 T HA -0.091 3.700 4.350 -0.932 0.000 0.266 564 T C 1.060 175.680 174.700 -0.133 0.000 1.048 564 T CA 1.147 63.192 62.100 -0.092 0.000 1.139 564 T CB -0.107 68.714 68.868 -0.079 0.000 0.874 564 T HN 0.198 nan 8.240 nan 0.000 0.455 565 D N 0.750 121.092 120.400 -0.096 0.000 2.224 565 D HA 0.042 4.123 4.640 -0.932 0.000 0.205 565 D C 1.722 177.963 176.300 -0.099 0.000 0.965 565 D CA 0.320 54.265 54.000 -0.092 0.000 0.852 565 D CB -0.113 40.651 40.800 -0.060 0.000 0.947 565 D HN 0.225 nan 8.370 nan 0.000 0.494 566 I N 1.187 121.702 120.570 -0.091 0.000 3.226 566 I HA 0.010 3.621 4.170 -0.932 0.000 0.277 566 I C 0.253 176.307 176.117 -0.106 0.000 1.243 566 I CA 0.081 61.336 61.300 -0.076 0.000 1.459 566 I CB -0.278 37.694 38.000 -0.046 0.000 1.093 566 I HN -0.167 nan 8.210 nan 0.000 0.453 567 E N 0.294 120.384 120.200 -0.183 0.000 2.414 567 E HA -0.027 3.764 4.350 -0.932 0.000 0.263 567 E C 0.656 177.096 176.600 -0.267 0.000 1.000 567 E CA 0.231 56.469 56.400 -0.271 0.000 0.914 567 E CB 0.548 29.876 29.700 -0.621 0.000 0.948 567 E HN 0.235 nan 8.360 nan 0.000 0.444 568 M N 4.092 123.631 119.600 -0.102 0.000 2.631 568 M HA 0.177 4.098 4.480 -0.932 0.000 0.241 568 M C -0.839 175.501 176.300 0.067 0.000 1.255 568 M CA 0.009 55.295 55.300 -0.022 0.000 0.983 568 M CB -0.272 32.346 32.600 0.029 0.000 1.580 568 M HN 0.341 nan 8.290 nan 0.000 0.464 569 F N -1.696 118.249 119.950 -0.007 0.000 2.611 569 F HA 0.769 4.735 4.527 -0.935 0.000 0.324 569 F C -0.568 175.233 175.800 0.002 0.000 1.061 569 F CA -1.282 56.713 58.000 -0.009 0.000 0.954 569 F CB 1.003 39.992 39.000 -0.018 0.000 1.301 569 F HN -0.048 nan 8.300 nan 0.000 0.482 570 E N 2.071 122.394 120.200 0.205 0.000 2.224 570 E HA 0.502 4.293 4.350 -0.932 0.000 0.265 570 E C -2.200 174.517 176.600 0.196 0.000 0.878 570 E CA -0.879 55.584 56.400 0.105 0.000 0.759 570 E CB 1.744 31.479 29.700 0.059 0.000 1.164 570 E HN 0.683 nan 8.360 nan 0.000 0.414 571 L N 4.992 126.335 121.223 0.200 0.000 2.272 571 L HA 0.387 4.168 4.340 -0.932 0.000 0.289 571 L C -0.492 176.520 176.870 0.236 0.000 1.032 571 L CA -0.552 54.429 54.840 0.235 0.000 0.810 571 L CB 1.217 43.448 42.059 0.287 0.000 1.205 571 L HN 0.709 nan 8.230 nan 0.000 0.422 572 L N 3.259 124.563 121.223 0.135 0.000 2.290 572 L HA 0.266 4.047 4.340 -0.932 0.000 0.284 572 L C 0.841 177.599 176.870 -0.186 0.000 1.078 572 L CA -0.375 54.477 54.840 0.020 0.000 0.815 572 L CB 0.783 42.831 42.059 -0.019 0.000 1.162 572 L HN 0.614 nan 8.230 nan 0.000 0.435 573 E N 5.441 125.363 120.200 -0.462 0.000 2.480 573 E HA 0.049 3.840 4.350 -0.932 0.000 0.258 573 E C -2.178 174.023 176.600 -0.665 0.000 0.984 573 E CA -1.312 54.296 56.400 -1.320 0.000 0.930 573 E CB 0.668 29.581 29.700 -1.312 0.000 0.936 573 E HN 0.265 nan 8.360 nan 0.000 0.466 574 P HA 0.081 nan 4.420 nan 0.000 0.282 574 P C 0.073 177.338 177.300 -0.058 0.000 1.262 574 P CA -0.116 62.872 63.100 -0.186 0.000 0.773 574 P CB 0.698 32.362 31.700 -0.060 0.000 0.879 575 I N 1.923 122.461 120.570 -0.053 0.000 2.614 575 I HA -0.003 3.608 4.170 -0.932 0.000 0.258 575 I C 0.999 177.063 176.117 -0.089 0.000 1.189 575 I CA 1.385 62.647 61.300 -0.064 0.000 1.462 575 I CB -0.265 37.693 38.000 -0.069 0.000 1.092 575 I HN 0.425 nan 8.210 nan 0.000 0.442 576 A N -0.686 122.140 122.820 0.010 0.000 2.605 576 A HA 0.603 4.364 4.320 -0.932 0.000 0.294 576 A C -1.627 176.074 177.584 0.193 0.000 1.062 576 A CA -0.572 51.477 52.037 0.021 0.000 0.682 576 A CB 1.143 20.111 19.000 -0.054 0.000 1.278 576 A HN -0.046 nan 8.150 nan 0.000 0.410 577 D N 0.891 121.459 120.400 0.281 0.000 2.323 577 D HA 0.441 4.522 4.640 -0.932 0.000 0.242 577 D C 1.033 177.500 176.300 0.277 0.000 1.347 577 D CA 0.445 54.653 54.000 0.347 0.000 0.988 577 D CB 1.075 42.129 40.800 0.423 0.000 1.314 577 D HN 0.683 nan 8.370 nan 0.000 0.564 578 G N 1.519 110.407 108.800 0.147 0.000 2.509 578 G HA2 -0.195 3.206 3.960 -0.932 0.000 0.218 578 G HA3 -0.195 3.206 3.960 -0.932 0.000 0.218 578 G C 1.058 175.890 174.900 -0.113 0.000 1.124 578 G CA 0.330 45.410 45.100 -0.033 0.000 0.776 578 G HN 0.476 nan 8.290 nan 0.000 0.547 579 F N 0.174 120.165 119.950 0.068 0.000 2.558 579 F HA 0.210 4.181 4.527 -0.927 0.000 0.298 579 F C 2.442 178.134 175.800 -0.179 0.000 1.119 579 F CA 0.661 58.579 58.000 -0.137 0.000 1.451 579 F CB 0.311 39.109 39.000 -0.336 0.000 1.091 579 F HN 0.005 nan 8.300 nan 0.000 0.563 580 R N -0.414 120.179 120.500 0.155 0.000 2.596 580 R HA 0.129 3.910 4.340 -0.932 0.000 0.369 580 R C -0.026 176.436 176.300 0.270 0.000 1.042 580 R CA -0.213 55.994 56.100 0.178 0.000 1.120 580 R CB -0.070 30.390 30.300 0.267 0.000 1.353 580 R HN -0.065 nan 8.270 nan 0.000 0.564 581 N N 1.283 120.092 118.700 0.181 0.000 2.725 581 N HA -0.269 3.912 4.740 -0.932 0.000 0.251 581 N C -1.476 174.213 175.510 0.297 0.000 1.031 581 N CA 0.929 54.090 53.050 0.187 0.000 0.720 581 N CB -0.905 37.677 38.487 0.158 0.000 0.930 581 N HN 0.375 nan 8.380 nan 0.000 0.543 582 Y N 0.682 121.012 120.300 0.050 0.000 2.331 582 Y HA 0.577 4.567 4.550 -0.932 0.000 0.338 582 Y C 0.074 175.881 175.900 -0.155 0.000 0.992 582 Y CA -1.193 56.774 58.100 -0.222 0.000 1.121 582 Y CB 0.865 39.060 38.460 -0.442 0.000 1.184 582 Y HN 0.190 nan 8.280 nan 0.000 0.469 583 R N 4.875 124.875 120.500 -0.833 0.000 2.500 583 R HA 0.658 4.439 4.340 -0.932 0.000 0.299 583 R C -0.632 175.192 176.300 -0.793 0.000 1.038 583 R CA 0.194 55.903 56.100 -0.651 0.000 0.903 583 R CB 0.809 30.953 30.300 -0.260 0.000 1.177 583 R HN 0.727 nan 8.270 nan 0.000 0.455 584 A N 4.955 127.292 122.820 -0.805 0.000 1.841 584 A HA 0.059 3.820 4.320 -0.932 0.000 0.214 584 A C 0.213 177.646 177.584 -0.253 0.000 1.195 584 A CA 1.365 53.078 52.037 -0.540 0.000 0.611 584 A CB -0.257 18.573 19.000 -0.283 0.000 0.835 584 A HN 0.749 nan 8.150 nan 0.000 0.443 585 R N -1.850 118.536 120.500 -0.189 0.000 2.739 585 R HA 0.650 4.431 4.340 -0.932 0.000 0.271 585 R C -1.698 174.545 176.300 -0.096 0.000 1.010 585 R CA -0.955 55.079 56.100 -0.110 0.000 0.897 585 R CB 0.918 31.175 30.300 -0.070 0.000 1.236 585 R HN 0.095 nan 8.270 nan 0.000 0.466 586 L N 1.863 123.046 121.223 -0.066 0.000 2.319 586 L HA 0.285 4.066 4.340 -0.932 0.000 0.280 586 L C 0.304 177.150 176.870 -0.041 0.000 1.099 586 L CA -0.072 54.737 54.840 -0.051 0.000 0.828 586 L CB 0.648 42.684 42.059 -0.038 0.000 1.150 586 L HN 0.877 nan 8.230 nan 0.000 0.442 587 D N 1.775 122.152 120.400 -0.038 0.000 2.538 587 D HA 0.056 4.137 4.640 -0.932 0.000 0.241 587 D C 0.684 176.970 176.300 -0.023 0.000 1.297 587 D CA -0.202 53.780 54.000 -0.029 0.000 0.804 587 D CB 1.064 41.844 40.800 -0.032 0.000 1.122 587 D HN 0.319 nan 8.370 nan 0.000 0.519 588 V N 0.061 119.962 119.914 -0.022 0.000 2.664 588 V HA -0.244 3.317 4.120 -0.932 0.000 0.157 588 V C 0.558 176.644 176.094 -0.014 0.000 1.135 588 V CA 1.022 63.313 62.300 -0.015 0.000 1.675 588 V CB -1.868 29.948 31.823 -0.011 0.000 1.387 588 V HN 0.406 nan 8.190 nan 0.000 1.090 589 S N 1.468 117.157 115.700 -0.019 0.000 2.516 589 S HA 0.388 4.299 4.470 -0.932 0.000 0.282 589 S C 0.798 175.387 174.600 -0.019 0.000 1.286 589 S CA 0.712 58.901 58.200 -0.018 0.000 1.066 589 S CB 0.924 64.111 63.200 -0.022 0.000 0.884 589 S HN 0.908 nan 8.310 nan 0.000 0.491 590 T N 2.546 117.092 114.554 -0.014 0.000 2.918 590 T HA 0.153 3.944 4.350 -0.932 0.000 0.302 590 T C 1.551 176.241 174.700 -0.017 0.000 1.045 590 T CA -0.507 61.587 62.100 -0.011 0.000 1.114 590 T CB 0.790 69.654 68.868 -0.006 0.000 0.965 590 T HN 0.506 nan 8.240 nan 0.000 0.540 591 T N 1.750 116.296 114.554 -0.012 0.000 2.684 591 T HA -0.162 3.629 4.350 -0.932 0.000 0.267 591 T C 2.019 176.705 174.700 -0.024 0.000 1.036 591 T CA 1.765 63.855 62.100 -0.017 0.000 1.148 591 T CB -0.330 68.539 68.868 0.002 0.000 0.863 591 T HN 0.914 nan 8.240 nan 0.000 0.436 592 E N 2.096 122.278 120.200 -0.030 0.000 2.110 592 E HA -0.159 3.632 4.350 -0.932 0.000 0.193 592 E C 2.312 178.877 176.600 -0.058 0.000 0.988 592 E CA 1.796 58.157 56.400 -0.066 0.000 0.804 592 E CB -0.600 29.046 29.700 -0.089 0.000 0.745 592 E HN 0.642 nan 8.360 nan 0.000 0.458 593 S N 1.046 116.725 115.700 -0.036 0.000 2.406 593 S HA -0.000 3.911 4.470 -0.932 0.000 0.228 593 S C 2.286 176.881 174.600 -0.009 0.000 1.020 593 S CA 0.436 58.622 58.200 -0.024 0.000 0.965 593 S CB -0.577 62.613 63.200 -0.017 0.000 0.798 593 S HN 0.250 nan 8.310 nan 0.000 0.488 594 L N 0.833 122.051 121.223 -0.010 0.000 2.141 594 L HA 0.026 3.806 4.340 -0.932 0.000 0.209 594 L C 2.713 179.599 176.870 0.027 0.000 1.094 594 L CA 0.872 55.715 54.840 0.005 0.000 0.763 594 L CB -0.502 41.551 42.059 -0.010 0.000 0.908 594 L HN 0.376 nan 8.230 nan 0.000 0.437 595 L N -0.010 121.213 121.223 0.000 0.000 2.056 595 L HA -0.192 3.589 4.340 -0.932 0.000 0.207 595 L C 2.567 179.459 176.870 0.036 0.000 1.078 595 L CA 1.744 56.577 54.840 -0.012 0.000 0.749 595 L CB -0.397 41.607 42.059 -0.093 0.000 0.901 595 L HN 0.177 nan 8.230 nan 0.000 0.433 596 I N 0.613 121.192 120.570 0.016 0.000 2.208 596 I HA -0.290 3.321 4.170 -0.932 0.000 0.245 596 I C 2.321 178.488 176.117 0.083 0.000 1.097 596 I CA 1.431 62.758 61.300 0.045 0.000 1.363 596 I CB -1.206 36.798 38.000 0.006 0.000 1.051 596 I HN 0.310 nan 8.210 nan 0.000 0.413 597 D N 0.878 121.319 120.400 0.068 0.000 2.084 597 D HA -0.236 3.845 4.640 -0.932 0.000 0.194 597 D C 2.171 178.541 176.300 0.117 0.000 0.990 597 D CA 1.436 55.480 54.000 0.073 0.000 0.826 597 D CB 0.083 40.912 40.800 0.049 0.000 0.971 597 D HN 0.051 nan 8.370 nan 0.000 0.453 598 K N 0.269 120.766 120.400 0.162 0.000 2.032 598 K HA -0.090 3.671 4.320 -0.932 0.000 0.209 598 K C 1.889 178.672 176.600 0.304 0.000 1.048 598 K CA 1.678 58.113 56.287 0.246 0.000 0.927 598 K CB -0.621 32.098 32.500 0.367 0.000 0.712 598 K HN 0.101 nan 8.250 nan 0.000 0.441 599 A N 0.742 123.782 122.820 0.367 0.000 1.883 599 A HA -0.267 3.494 4.320 -0.932 0.000 0.217 599 A C 2.117 179.839 177.584 0.230 0.000 1.186 599 A CA 2.143 54.420 52.037 0.399 0.000 0.624 599 A CB -0.921 18.320 19.000 0.402 0.000 0.822 599 A HN 0.638 nan 8.150 nan 0.000 0.444 600 Q N -0.168 119.732 119.800 0.167 0.000 2.167 600 Q HA -0.171 3.610 4.340 -0.932 0.000 0.202 600 Q C 1.821 177.887 176.000 0.111 0.000 0.970 600 Q CA 1.972 57.847 55.803 0.120 0.000 0.855 600 Q CB -0.696 28.093 28.738 0.086 0.000 0.911 600 Q HN 0.736 nan 8.270 nan 0.000 0.438 601 Q N 0.306 120.173 119.800 0.110 0.000 2.096 601 Q HA -0.066 3.715 4.340 -0.932 0.000 0.204 601 Q C 1.736 177.823 176.000 0.145 0.000 0.982 601 Q CA 1.478 57.333 55.803 0.087 0.000 0.850 601 Q CB -0.149 28.631 28.738 0.070 0.000 0.901 601 Q HN 0.477 nan 8.270 nan 0.000 0.422 602 L N 0.740 122.056 121.223 0.155 0.000 2.599 602 L HA 0.013 3.794 4.340 -0.932 0.000 0.230 602 L C 0.625 177.565 176.870 0.117 0.000 1.141 602 L CA 0.631 55.559 54.840 0.146 0.000 0.877 602 L CB -0.608 41.460 42.059 0.015 0.000 1.009 602 L HN 0.354 nan 8.230 nan 0.000 0.447 603 T N -2.890 111.746 114.554 0.136 0.000 4.210 603 T HA -0.270 3.521 4.350 -0.932 0.000 0.329 603 T C 0.140 174.886 174.700 0.076 0.000 0.793 603 T CA 0.560 62.723 62.100 0.104 0.000 1.935 603 T CB -2.714 66.219 68.868 0.107 0.000 1.918 603 T HN 0.237 nan 8.240 nan 0.000 0.875 604 L N 1.835 123.118 121.223 0.099 0.000 2.439 604 L HA 0.483 4.264 4.340 -0.932 0.000 0.269 604 L C 1.689 178.632 176.870 0.121 0.000 1.179 604 L CA -0.209 54.698 54.840 0.111 0.000 0.828 604 L CB 0.668 42.831 42.059 0.174 0.000 1.106 604 L HN 0.583 nan 8.230 nan 0.000 0.467 605 T N -0.846 113.774 114.554 0.110 0.000 2.788 605 T HA 0.321 4.112 4.350 -0.932 0.000 0.287 605 T C 1.155 175.944 174.700 0.147 0.000 1.007 605 T CA -0.200 61.965 62.100 0.109 0.000 1.005 605 T CB 1.338 70.258 68.868 0.087 0.000 1.012 605 T HN 0.640 nan 8.240 nan 0.000 0.530 606 A N 1.075 123.972 122.820 0.130 0.000 1.902 606 A HA 0.087 3.848 4.320 -0.932 0.000 0.217 606 A C -0.116 177.593 177.584 0.209 0.000 1.181 606 A CA 1.164 53.295 52.037 0.157 0.000 0.623 606 A CB -1.993 17.070 19.000 0.104 0.000 0.818 606 A HN 0.731 nan 8.150 nan 0.000 0.443 607 P HA -0.152 nan 4.420 nan 0.000 0.215 607 P C 1.047 178.508 177.300 0.267 0.000 1.153 607 P CA 1.533 64.746 63.100 0.189 0.000 0.853 607 P CB -0.111 31.659 31.700 0.116 0.000 0.788 608 E N -0.786 119.544 120.200 0.217 0.000 2.106 608 E HA -0.155 3.635 4.350 -0.932 0.000 0.192 608 E C 2.036 178.804 176.600 0.280 0.000 0.984 608 E CA 0.884 57.409 56.400 0.209 0.000 0.806 608 E CB -0.637 29.143 29.700 0.132 0.000 0.750 608 E HN 0.250 nan 8.360 nan 0.000 0.458 609 M N 0.926 120.729 119.600 0.337 0.000 2.159 609 M HA -0.153 3.768 4.480 -0.932 0.000 0.263 609 M C 1.867 178.425 176.300 0.429 0.000 1.063 609 M CA 1.523 57.108 55.300 0.476 0.000 1.110 609 M CB -0.066 32.808 32.600 0.457 0.000 1.374 609 M HN -0.038 nan 8.290 nan 0.000 0.411 610 T N 0.899 115.717 114.554 0.440 0.000 2.821 610 T HA 0.012 3.803 4.350 -0.932 0.000 0.267 610 T C 1.791 176.745 174.700 0.425 0.000 1.046 610 T CA 1.416 63.749 62.100 0.389 0.000 1.139 610 T CB -0.345 68.841 68.868 0.530 0.000 0.871 610 T HN 0.603 nan 8.240 nan 0.000 0.454 611 A N 1.007 124.141 122.820 0.523 0.000 1.929 611 A HA 0.115 3.876 4.320 -0.932 0.000 0.216 611 A C 2.264 180.169 177.584 0.535 0.000 1.176 611 A CA 0.924 53.309 52.037 0.581 0.000 0.628 611 A CB -0.724 18.482 19.000 0.343 0.000 0.816 611 A HN 0.441 nan 8.150 nan 0.000 0.444 612 L N -0.437 120.990 121.223 0.340 0.000 2.017 612 L HA -0.182 3.599 4.340 -0.932 0.000 0.208 612 L C 2.570 179.571 176.870 0.218 0.000 1.073 612 L CA 1.285 56.297 54.840 0.288 0.000 0.745 612 L CB -0.636 41.555 42.059 0.221 0.000 0.894 612 L HN 0.255 nan 8.230 nan 0.000 0.432 613 V N 0.154 120.073 119.914 0.010 0.000 2.233 613 V HA -0.254 3.306 4.120 -0.932 0.000 0.247 613 V C 2.636 178.271 176.094 -0.764 0.000 1.050 613 V CA 2.158 64.203 62.300 -0.426 0.000 1.010 613 V CB -1.521 29.800 31.823 -0.837 0.000 0.637 613 V HN 0.581 nan 8.190 nan 0.000 0.444 614 G N -0.085 108.146 108.800 -0.948 0.000 2.446 614 G HA2 -0.187 3.214 3.960 -0.932 0.000 0.217 614 G HA3 -0.187 3.214 3.960 -0.932 0.000 0.217 614 G C 1.619 176.230 174.900 -0.482 0.000 1.168 614 G CA 1.122 45.453 45.100 -1.280 0.000 0.771 614 G HN 0.616 nan 8.290 nan 0.000 0.551 615 G N 0.713 109.556 108.800 0.071 0.000 2.480 615 G HA2 -0.243 3.158 3.960 -0.932 0.000 0.216 615 G HA3 -0.243 3.158 3.960 -0.932 0.000 0.216 615 G C 1.897 176.679 174.900 -0.197 0.000 1.200 615 G CA 1.141 46.207 45.100 -0.057 0.000 0.782 615 G HN 0.413 nan 8.290 nan 0.000 0.554 616 M N -0.300 119.278 119.600 -0.037 0.000 2.296 616 M HA 0.058 3.979 4.480 -0.932 0.000 0.265 616 M C 2.751 178.947 176.300 -0.174 0.000 1.064 616 M CA 0.607 55.862 55.300 -0.076 0.000 1.109 616 M CB -0.044 32.517 32.600 -0.065 0.000 1.396 616 M HN 0.023 nan 8.290 nan 0.000 0.430 617 R N 0.144 120.469 120.500 -0.292 0.000 2.080 617 R HA -0.129 3.652 4.340 -0.932 0.000 0.236 617 R C 2.149 178.337 176.300 -0.188 0.000 1.137 617 R CA 1.872 57.799 56.100 -0.288 0.000 0.943 617 R CB -1.536 28.478 30.300 -0.477 0.000 0.846 617 R HN 0.459 nan 8.270 nan 0.000 0.431 618 V N -1.482 118.317 119.914 -0.191 0.000 3.041 618 V HA 0.023 3.584 4.120 -0.932 0.000 0.260 618 V C 2.136 178.162 176.094 -0.114 0.000 1.105 618 V CA 1.025 63.251 62.300 -0.122 0.000 1.125 618 V CB -0.590 31.168 31.823 -0.109 0.000 0.730 618 V HN 0.097 nan 8.190 nan 0.000 0.479 619 L N 1.418 122.554 121.223 -0.145 0.000 2.478 619 L HA 0.331 4.112 4.340 -0.932 0.000 0.223 619 L C 1.786 178.608 176.870 -0.079 0.000 1.140 619 L CA 0.930 55.693 54.840 -0.129 0.000 0.842 619 L CB -0.699 41.256 42.059 -0.172 0.000 0.953 619 L HN 0.663 nan 8.230 nan 0.000 0.452 620 G N 0.230 108.989 108.800 -0.069 0.000 2.248 620 G HA2 -0.246 3.155 3.960 -0.932 0.000 0.252 620 G HA3 -0.246 3.155 3.960 -0.932 0.000 0.252 620 G C 0.550 175.438 174.900 -0.021 0.000 1.085 620 G CA 0.183 45.259 45.100 -0.040 0.000 0.845 620 G HN 0.429 nan 8.290 nan 0.000 0.494 621 A N -0.471 122.334 122.820 -0.025 0.000 2.379 621 A HA 0.431 4.192 4.320 -0.932 0.000 0.236 621 A C 1.033 178.644 177.584 0.046 0.000 1.272 621 A CA 0.072 52.117 52.037 0.014 0.000 0.886 621 A CB -0.040 18.960 19.000 -0.000 0.000 0.962 621 A HN 0.435 nan 8.150 nan 0.000 0.504 622 N N 0.416 119.137 118.700 0.034 0.000 2.412 622 N HA 0.075 4.256 4.740 -0.932 0.000 0.254 622 N C 0.849 176.426 175.510 0.112 0.000 1.232 622 N CA -0.078 53.030 53.050 0.097 0.000 0.880 622 N CB 0.114 38.631 38.487 0.050 0.000 1.076 622 N HN 0.467 nan 8.380 nan 0.000 0.458 623 F N 1.052 121.056 119.950 0.091 0.000 2.202 623 F HA -0.134 3.822 4.527 -0.952 0.000 0.301 623 F C 1.026 176.873 175.800 0.078 0.000 1.082 623 F CA 1.052 59.105 58.000 0.087 0.000 1.313 623 F CB -0.042 39.010 39.000 0.087 0.000 1.024 623 F HN 0.378 nan 8.300 nan 0.000 0.495 624 D N -1.183 118.640 120.400 -0.962 0.000 2.501 624 D HA 0.219 4.300 4.640 -0.932 0.000 0.224 624 D C 1.613 177.701 176.300 -0.352 0.000 1.202 624 D CA 0.113 53.621 54.000 -0.819 0.000 0.829 624 D CB -0.087 39.967 40.800 -1.244 0.000 1.023 624 D HN 0.467 nan 8.370 nan 0.000 0.499 625 G N 0.805 109.480 108.800 -0.208 0.000 2.166 625 G HA2 -0.324 3.077 3.960 -0.932 0.000 0.260 625 G HA3 -0.324 3.077 3.960 -0.932 0.000 0.260 625 G C 0.470 175.326 174.900 -0.074 0.000 0.986 625 G CA 0.668 45.707 45.100 -0.102 0.000 0.683 625 G HN 0.879 nan 8.290 nan 0.000 0.527 626 S N -0.887 114.760 115.700 -0.089 0.000 2.589 626 S HA 0.437 4.348 4.470 -0.932 0.000 0.265 626 S C 1.153 175.762 174.600 0.014 0.000 1.342 626 S CA 0.813 58.998 58.200 -0.025 0.000 1.005 626 S CB 1.147 64.346 63.200 -0.002 0.000 0.909 626 S HN 0.368 nan 8.310 nan 0.000 0.555 627 K N 0.839 121.268 120.400 0.049 0.000 2.374 627 K HA 0.164 3.925 4.320 -0.932 0.000 0.196 627 K C 0.015 176.683 176.600 0.113 0.000 1.023 627 K CA -0.099 56.236 56.287 0.080 0.000 1.103 627 K CB -0.221 32.343 32.500 0.106 0.000 0.848 627 K HN 0.649 nan 8.250 nan 0.000 0.528 628 N N 0.935 119.698 118.700 0.105 0.000 2.365 628 N HA -0.071 4.110 4.740 -0.932 0.000 0.265 628 N C 0.717 176.236 175.510 0.016 0.000 1.288 628 N CA 0.473 53.599 53.050 0.126 0.000 0.869 628 N CB 0.458 39.020 38.487 0.124 0.000 1.071 628 N HN 0.325 nan 8.380 nan 0.000 0.480 629 G N 1.224 109.985 108.800 -0.065 0.000 2.184 629 G HA2 -0.281 3.120 3.960 -0.932 0.000 0.264 629 G HA3 -0.281 3.120 3.960 -0.932 0.000 0.264 629 G C 0.241 174.693 174.900 -0.747 0.000 0.975 629 G CA -0.153 44.559 45.100 -0.646 0.000 0.642 629 G HN 0.480 nan 8.290 nan 0.000 0.536 630 V N 2.297 122.065 119.914 -0.243 0.000 2.096 630 V HA 0.333 3.893 4.120 -0.932 0.000 0.259 630 V C 0.331 176.459 176.094 0.057 0.000 1.420 630 V CA -0.442 61.800 62.300 -0.097 0.000 1.336 630 V CB -0.681 31.146 31.823 0.007 0.000 1.394 630 V HN 0.239 nan 8.190 nan 0.000 0.494 631 F N 2.174 122.019 119.950 -0.176 0.000 2.659 631 F HA 0.479 4.457 4.527 -0.916 0.000 0.360 631 F C 0.879 176.559 175.800 -0.200 0.000 1.218 631 F CA -0.042 57.618 58.000 -0.568 0.000 1.317 631 F CB -0.272 38.164 39.000 -0.939 0.000 1.697 631 F HN 0.349 nan 8.300 nan 0.000 0.637 632 T N -0.578 114.115 114.554 0.232 0.000 2.977 632 T HA 0.184 3.975 4.350 -0.932 0.000 0.345 632 T C 0.047 174.845 174.700 0.163 0.000 1.562 632 T CA -0.608 61.589 62.100 0.163 0.000 1.090 632 T CB 1.264 70.168 68.868 0.060 0.000 1.383 632 T HN 0.218 nan 8.240 nan 0.000 0.484 633 D N 2.164 122.634 120.400 0.117 0.000 2.349 633 D HA 0.107 4.188 4.640 -0.932 0.000 0.214 633 D C 0.852 177.177 176.300 0.042 0.000 1.063 633 D CA 0.174 54.219 54.000 0.075 0.000 0.847 633 D CB 0.424 41.259 40.800 0.058 0.000 0.933 633 D HN 0.547 nan 8.370 nan 0.000 0.513 634 R N 0.329 120.848 120.500 0.032 0.000 2.748 634 R HA 0.363 4.144 4.340 -0.932 0.000 0.283 634 R C -0.379 175.919 176.300 -0.004 0.000 1.507 634 R CA -0.459 55.647 56.100 0.009 0.000 1.666 634 R CB 0.241 30.541 30.300 -0.000 0.000 1.237 634 R HN -0.282 nan 8.270 nan 0.000 0.633 635 V N 1.469 121.383 119.914 0.000 0.000 2.788 635 V HA 0.167 3.728 4.120 -0.932 0.000 0.307 635 V C 1.530 177.606 176.094 -0.029 0.000 1.069 635 V CA 1.672 63.963 62.300 -0.015 0.000 1.173 635 V CB 0.932 32.751 31.823 -0.007 0.000 0.925 635 V HN 1.011 nan 8.190 nan 0.000 0.492 636 G N 3.251 112.021 108.800 -0.050 0.000 2.175 636 G HA2 -0.178 3.222 3.960 -0.932 0.000 0.244 636 G HA3 -0.178 3.222 3.960 -0.932 0.000 0.244 636 G C -0.136 174.724 174.900 -0.067 0.000 0.982 636 G CA -0.059 45.005 45.100 -0.059 0.000 0.641 636 G HN 0.853 nan 8.290 nan 0.000 0.527 637 V N 1.207 121.084 119.914 -0.062 0.000 2.417 637 V HA 0.583 4.144 4.120 -0.932 0.000 0.291 637 V C 0.562 176.616 176.094 -0.067 0.000 1.024 637 V CA -0.759 61.508 62.300 -0.054 0.000 0.861 637 V CB 1.689 33.492 31.823 -0.032 0.000 0.985 637 V HN 0.293 nan 8.190 nan 0.000 0.436 638 L N 6.226 127.407 121.223 -0.070 0.000 2.416 638 L HA 0.286 4.067 4.340 -0.932 0.000 0.243 638 L C 0.904 177.869 176.870 0.158 0.000 1.373 638 L CA 0.633 55.431 54.840 -0.070 0.000 1.227 638 L CB -0.563 41.368 42.059 -0.213 0.000 1.428 638 L HN 0.876 nan 8.230 nan 0.000 0.425 639 S N 0.562 116.309 115.700 0.078 0.000 2.719 639 S HA 0.407 4.318 4.470 -0.932 0.000 0.285 639 S C 0.764 175.371 174.600 0.011 0.000 1.137 639 S CA -0.248 57.954 58.200 0.003 0.000 1.012 639 S CB 0.810 63.922 63.200 -0.146 0.000 1.134 639 S HN 0.562 nan 8.310 nan 0.000 0.544 640 N N -0.536 118.100 118.700 -0.108 0.000 2.279 640 N HA 0.137 4.318 4.740 -0.932 0.000 0.226 640 N C -0.027 175.449 175.510 -0.056 0.000 1.126 640 N CA -0.162 52.770 53.050 -0.196 0.000 0.846 640 N CB -0.340 38.099 38.487 -0.079 0.000 1.050 640 N HN 0.470 nan 8.380 nan 0.000 0.502 641 D N 0.891 121.250 120.400 -0.069 0.000 2.133 641 D HA -0.222 3.859 4.640 -0.932 0.000 0.192 641 D C 1.212 177.491 176.300 -0.035 0.000 1.001 641 D CA 0.997 54.980 54.000 -0.028 0.000 0.844 641 D CB -0.372 40.419 40.800 -0.014 0.000 0.944 641 D HN 0.354 nan 8.370 nan 0.000 0.447 642 F N 0.312 120.094 119.950 -0.281 0.000 2.091 642 F HA -0.258 3.727 4.527 -0.904 0.000 0.299 642 F C 2.020 177.647 175.800 -0.287 0.000 1.103 642 F CA 1.475 59.241 58.000 -0.389 0.000 1.228 642 F CB -0.358 38.161 39.000 -0.802 0.000 0.984 642 F HN -0.121 nan 8.300 nan 0.000 0.477 643 F N -0.338 119.651 119.950 0.065 0.000 2.206 643 F HA -0.108 3.858 4.527 -0.935 0.000 0.298 643 F C 2.327 178.110 175.800 -0.028 0.000 1.090 643 F CA 1.183 59.203 58.000 0.034 0.000 1.323 643 F CB -1.315 37.728 39.000 0.072 0.000 1.028 643 F HN -0.208 nan 8.300 nan 0.000 0.492 644 V N 0.307 120.302 119.914 0.134 0.000 2.343 644 V HA -0.263 3.298 4.120 -0.932 0.000 0.247 644 V C 2.112 178.235 176.094 0.049 0.000 1.051 644 V CA 1.906 64.259 62.300 0.088 0.000 1.036 644 V CB -0.571 31.294 31.823 0.071 0.000 0.654 644 V HN 0.361 nan 8.190 nan 0.000 0.451 645 N N -0.133 118.541 118.700 -0.043 0.000 2.300 645 N HA -0.046 4.135 4.740 -0.932 0.000 0.179 645 N C 1.714 177.079 175.510 -0.242 0.000 1.016 645 N CA 0.936 53.908 53.050 -0.131 0.000 0.876 645 N CB -0.171 38.086 38.487 -0.384 0.000 0.979 645 N HN 0.401 nan 8.380 nan 0.000 0.432 646 L N 1.116 122.149 121.223 -0.317 0.000 2.083 646 L HA -0.012 3.769 4.340 -0.932 0.000 0.209 646 L C 1.660 178.499 176.870 -0.051 0.000 1.083 646 L CA 1.474 56.136 54.840 -0.295 0.000 0.752 646 L CB -0.239 41.597 42.059 -0.371 0.000 0.899 646 L HN 0.080 nan 8.230 nan 0.000 0.433 647 L N -1.089 120.151 121.223 0.028 0.000 2.585 647 L HA 0.128 3.909 4.340 -0.932 0.000 0.226 647 L C 0.353 177.288 176.870 0.107 0.000 1.113 647 L CA -0.226 54.660 54.840 0.076 0.000 0.876 647 L CB -0.462 41.648 42.059 0.085 0.000 1.072 647 L HN 0.147 nan 8.230 nan 0.000 0.468 648 D N 1.281 121.768 120.400 0.145 0.000 2.363 648 D HA -0.003 4.078 4.640 -0.932 0.000 0.263 648 D C 1.031 177.418 176.300 0.146 0.000 1.258 648 D CA 0.270 54.362 54.000 0.154 0.000 0.907 648 D CB 1.177 42.125 40.800 0.247 0.000 1.107 648 D HN 0.116 nan 8.370 nan 0.000 0.495 649 M N 3.099 122.736 119.600 0.062 0.000 2.549 649 M HA -0.106 3.815 4.480 -0.932 0.000 0.260 649 M C 2.051 178.320 176.300 -0.051 0.000 1.076 649 M CA 0.497 55.819 55.300 0.036 0.000 1.090 649 M CB 0.061 32.672 32.600 0.018 0.000 1.418 649 M HN 0.352 nan 8.290 nan 0.000 0.486 650 R N 0.338 120.741 120.500 -0.162 0.000 2.159 650 R HA -0.141 3.640 4.340 -0.932 0.000 0.237 650 R C -0.463 175.553 176.300 -0.473 0.000 1.131 650 R CA 1.117 56.991 56.100 -0.376 0.000 0.982 650 R CB -0.002 29.943 30.300 -0.592 0.000 0.868 650 R HN 0.247 nan 8.270 nan 0.000 0.453 651 Y N 0.370 120.616 120.300 -0.092 0.000 2.334 651 Y HA 0.303 4.296 4.550 -0.929 0.000 0.328 651 Y C -0.193 175.549 175.900 -0.263 0.000 1.130 651 Y CA -0.791 57.165 58.100 -0.241 0.000 1.163 651 Y CB 1.459 39.719 38.460 -0.332 0.000 1.207 651 Y HN 0.012 nan 8.280 nan 0.000 0.471 652 E N 2.525 122.601 120.200 -0.207 0.000 2.199 652 E HA 0.317 4.108 4.350 -0.932 0.000 0.269 652 E C -1.985 174.451 176.600 -0.274 0.000 0.899 652 E CA -0.816 55.502 56.400 -0.137 0.000 0.772 652 E CB 1.060 30.727 29.700 -0.054 0.000 1.155 652 E HN 0.614 nan 8.360 nan 0.000 0.408 653 W N 4.029 125.363 121.300 0.057 0.000 2.475 653 W HA 0.419 4.521 4.660 -0.930 0.000 0.317 653 W C -0.203 176.394 176.519 0.130 0.000 1.046 653 W CA -0.727 56.663 57.345 0.074 0.000 1.215 653 W CB 1.322 30.778 29.460 -0.006 0.000 1.335 653 W HN 0.060 nan 8.180 nan 0.000 0.471 654 K N 2.414 123.055 120.400 0.402 0.000 2.422 654 K HA 0.689 4.450 4.320 -0.932 0.000 0.251 654 K C -0.302 176.534 176.600 0.394 0.000 0.933 654 K CA -0.967 55.518 56.287 0.329 0.000 0.798 654 K CB 2.245 34.844 32.500 0.164 0.000 1.238 654 K HN 0.537 nan 8.250 nan 0.000 0.428 655 A N 1.005 124.012 122.820 0.312 0.000 2.445 655 A HA 0.154 3.915 4.320 -0.932 0.000 0.242 655 A C 1.103 178.666 177.584 -0.034 0.000 1.075 655 A CA 0.290 52.314 52.037 -0.021 0.000 0.777 655 A CB -0.055 18.918 19.000 -0.046 0.000 1.013 655 A HN 0.791 nan 8.150 nan 0.000 0.493 656 T N -1.971 112.510 114.554 -0.122 0.000 3.086 656 T HA 0.395 4.186 4.350 -0.932 0.000 0.250 656 T C 0.011 174.678 174.700 -0.054 0.000 1.074 656 T CA 0.676 62.744 62.100 -0.053 0.000 0.988 656 T CB -0.719 68.123 68.868 -0.044 0.000 0.988 656 T HN 0.977 nan 8.240 nan 0.000 0.530 657 D N -0.497 119.855 120.400 -0.079 0.000 2.918 657 D HA 0.106 4.187 4.640 -0.932 0.000 0.342 657 D C 0.135 176.398 176.300 -0.060 0.000 1.403 657 D CA -0.657 53.310 54.000 -0.055 0.000 0.776 657 D CB 0.175 40.946 40.800 -0.048 0.000 1.365 657 D HN 0.019 nan 8.370 nan 0.000 0.468 658 E N -0.161 120.015 120.200 -0.039 0.000 2.208 658 E HA -0.040 3.751 4.350 -0.932 0.000 0.193 658 E C 1.748 178.327 176.600 -0.034 0.000 0.988 658 E CA 1.238 57.622 56.400 -0.027 0.000 0.828 658 E CB -0.284 29.407 29.700 -0.015 0.000 0.763 658 E HN 0.423 nan 8.360 nan 0.000 0.478 659 S N 1.507 117.176 115.700 -0.051 0.000 2.382 659 S HA -0.216 3.695 4.470 -0.932 0.000 0.228 659 S C 0.964 175.523 174.600 -0.069 0.000 1.027 659 S CA 0.952 59.120 58.200 -0.053 0.000 0.991 659 S CB -0.409 62.757 63.200 -0.057 0.000 0.823 659 S HN 0.250 nan 8.310 nan 0.000 0.469 660 K N -0.067 120.250 120.400 -0.137 0.000 3.117 660 K HA -0.179 3.581 4.320 -0.932 0.000 0.269 660 K C 0.264 176.725 176.600 -0.231 0.000 1.098 660 K CA 0.885 57.045 56.287 -0.211 0.000 0.785 660 K CB -1.210 31.295 32.500 0.008 0.000 1.242 660 K HN 0.489 nan 8.250 nan 0.000 0.491 661 E N 0.442 120.486 120.200 -0.260 0.000 2.473 661 E HA 0.184 3.975 4.350 -0.932 0.000 0.204 661 E C -0.528 175.961 176.600 -0.184 0.000 0.994 661 E CA 0.151 56.475 56.400 -0.127 0.000 0.945 661 E CB 0.536 30.199 29.700 -0.062 0.000 0.990 661 E HN 0.307 nan 8.360 nan 0.000 0.493 662 L N 0.481 121.426 121.223 -0.462 0.000 2.436 662 L HA 0.549 4.330 4.340 -0.932 0.000 0.268 662 L C -1.665 174.872 176.870 -0.555 0.000 0.974 662 L CA -0.580 54.085 54.840 -0.292 0.000 0.826 662 L CB 1.182 43.175 42.059 -0.109 0.000 1.291 662 L HN -0.145 nan 8.230 nan 0.000 0.406 663 F N 1.893 121.947 119.950 0.173 0.000 2.577 663 F HA 0.598 4.564 4.527 -0.935 0.000 0.318 663 F C -0.080 175.913 175.800 0.322 0.000 1.065 663 F CA -0.623 57.526 58.000 0.249 0.000 0.929 663 F CB 2.066 41.248 39.000 0.304 0.000 1.237 663 F HN 0.384 nan 8.300 nan 0.000 0.468 664 E N 0.338 120.808 120.200 0.450 0.000 2.176 664 E HA 0.579 4.370 4.350 -0.932 0.000 0.267 664 E C -0.582 176.047 176.600 0.048 0.000 0.893 664 E CA -0.663 55.880 56.400 0.240 0.000 0.761 664 E CB 1.848 31.611 29.700 0.105 0.000 1.133 664 E HN 0.822 nan 8.360 nan 0.000 0.409 665 G N 3.483 112.061 108.800 -0.369 0.000 2.384 665 G HA2 0.384 3.785 3.960 -0.932 0.000 0.316 665 G HA3 0.384 3.785 3.960 -0.932 0.000 0.316 665 G C -0.701 173.858 174.900 -0.568 0.000 1.160 665 G CA -0.670 43.729 45.100 -1.168 0.000 0.936 665 G HN 0.504 nan 8.290 nan 0.000 0.455 666 R N 2.342 122.621 120.500 -0.369 0.000 2.514 666 R HA 0.410 4.191 4.340 -0.932 0.000 0.301 666 R C -1.080 175.185 176.300 -0.058 0.000 0.962 666 R CA -0.933 55.066 56.100 -0.168 0.000 0.882 666 R CB 1.891 32.118 30.300 -0.122 0.000 1.143 666 R HN 0.310 nan 8.270 nan 0.000 0.452 667 D N 2.363 122.760 120.400 -0.005 0.000 2.472 667 D HA -0.037 4.044 4.640 -0.932 0.000 0.248 667 D C 0.437 176.650 176.300 -0.146 0.000 1.174 667 D CA 0.345 54.273 54.000 -0.121 0.000 0.883 667 D CB 0.838 41.572 40.800 -0.110 0.000 1.149 667 D HN 0.552 nan 8.370 nan 0.000 0.488 668 R N 2.639 123.026 120.500 -0.188 0.000 2.235 668 R HA -0.090 3.691 4.340 -0.932 0.000 0.213 668 R C 1.603 177.836 176.300 -0.112 0.000 1.059 668 R CA 0.650 56.672 56.100 -0.130 0.000 0.997 668 R CB 0.298 30.523 30.300 -0.125 0.000 0.884 668 R HN 0.580 nan 8.270 nan 0.000 0.462 669 E N -0.667 119.454 120.200 -0.132 0.000 2.190 669 E HA -0.067 3.723 4.350 -0.932 0.000 0.191 669 E C 1.286 177.837 176.600 -0.082 0.000 0.978 669 E CA 1.351 57.689 56.400 -0.103 0.000 0.839 669 E CB 0.509 30.140 29.700 -0.116 0.000 0.787 669 E HN 0.278 nan 8.360 nan 0.000 0.473 670 T N -4.767 109.735 114.554 -0.086 0.000 3.004 670 T HA 0.313 4.104 4.350 -0.932 0.000 0.266 670 T C 1.378 176.040 174.700 -0.063 0.000 0.986 670 T CA 0.617 62.676 62.100 -0.068 0.000 0.902 670 T CB 1.126 69.954 68.868 -0.067 0.000 1.118 670 T HN 0.217 nan 8.240 nan 0.000 0.522 671 G N 1.932 110.691 108.800 -0.069 0.000 2.267 671 G HA2 -0.316 3.085 3.960 -0.932 0.000 0.257 671 G HA3 -0.316 3.085 3.960 -0.932 0.000 0.257 671 G C -0.020 174.840 174.900 -0.066 0.000 0.998 671 G CA 0.434 45.498 45.100 -0.061 0.000 0.620 671 G HN 1.052 nan 8.290 nan 0.000 0.529 672 E N 0.818 120.976 120.200 -0.071 0.000 2.413 672 E HA 0.375 4.166 4.350 -0.932 0.000 0.263 672 E C 0.359 176.898 176.600 -0.103 0.000 1.015 672 E CA -0.369 55.983 56.400 -0.079 0.000 0.916 672 E CB 0.804 30.456 29.700 -0.081 0.000 0.947 672 E HN 0.248 nan 8.360 nan 0.000 0.440 673 V N 5.635 125.484 119.914 -0.107 0.000 2.415 673 V HA 0.025 3.586 4.120 -0.932 0.000 0.267 673 V C 1.006 176.971 176.094 -0.215 0.000 1.042 673 V CA 0.116 62.334 62.300 -0.137 0.000 1.000 673 V CB 0.693 32.465 31.823 -0.086 0.000 1.015 673 V HN 0.779 nan 8.190 nan 0.000 0.478 674 K N 4.567 124.750 120.400 -0.361 0.000 2.244 674 K HA 0.284 4.045 4.320 -0.932 0.000 0.200 674 K C -0.190 175.902 176.600 -0.847 0.000 1.052 674 K CA 0.904 56.773 56.287 -0.696 0.000 0.980 674 K CB 0.311 32.221 32.500 -0.983 0.000 0.838 674 K HN 0.431 nan 8.250 nan 0.000 0.481 675 F N -0.429 119.394 119.950 -0.211 0.000 2.613 675 F HA 0.381 4.351 4.527 -0.928 0.000 0.310 675 F C -0.181 175.680 175.800 0.101 0.000 1.085 675 F CA -1.046 56.922 58.000 -0.053 0.000 0.945 675 F CB 1.841 40.741 39.000 -0.167 0.000 1.298 675 F HN -0.130 nan 8.300 nan 0.000 0.455 676 T N -0.629 114.222 114.554 0.496 0.000 2.924 676 T HA 0.983 4.774 4.350 -0.932 0.000 0.291 676 T C -0.970 174.076 174.700 0.576 0.000 1.045 676 T CA -0.815 61.564 62.100 0.464 0.000 1.015 676 T CB 2.066 71.099 68.868 0.274 0.000 1.103 676 T HN 1.123 nan 8.240 nan 0.000 0.496 677 A N 1.088 124.224 122.820 0.526 0.000 2.604 677 A HA 0.828 4.589 4.320 -0.932 0.000 0.295 677 A C -0.040 177.785 177.584 0.401 0.000 1.067 677 A CA -0.491 51.802 52.037 0.426 0.000 0.683 677 A CB 1.320 20.545 19.000 0.376 0.000 1.281 677 A HN 1.584 nan 8.150 nan 0.000 0.407 678 S N 0.484 116.352 115.700 0.279 0.000 2.758 678 S HA 0.518 4.429 4.470 -0.932 0.000 0.292 678 S C 0.854 175.626 174.600 0.287 0.000 1.131 678 S CA -0.433 57.937 58.200 0.284 0.000 0.997 678 S CB 1.035 64.331 63.200 0.160 0.000 1.111 678 S HN 0.701 nan 8.310 nan 0.000 0.552 679 R N -0.141 120.524 120.500 0.275 0.000 2.115 679 R HA 0.017 3.798 4.340 -0.932 0.000 0.230 679 R C 2.434 178.763 176.300 0.047 0.000 1.111 679 R CA 1.192 57.398 56.100 0.177 0.000 0.976 679 R CB -0.877 29.521 30.300 0.165 0.000 0.870 679 R HN 0.781 nan 8.270 nan 0.000 0.445 680 A N 1.238 124.096 122.820 0.062 0.000 1.972 680 A HA -0.168 3.593 4.320 -0.932 0.000 0.219 680 A C 1.360 179.035 177.584 0.153 0.000 1.169 680 A CA 1.581 53.649 52.037 0.051 0.000 0.635 680 A CB -0.132 18.888 19.000 0.033 0.000 0.810 680 A HN 0.200 nan 8.150 nan 0.000 0.446 681 D N -0.662 119.820 120.400 0.137 0.000 2.216 681 D HA -0.011 4.070 4.640 -0.932 0.000 0.208 681 D C 1.621 178.031 176.300 0.184 0.000 0.960 681 D CA 0.667 54.798 54.000 0.219 0.000 0.861 681 D CB -0.179 40.665 40.800 0.072 0.000 0.985 681 D HN 0.307 nan 8.370 nan 0.000 0.493 682 L N 0.971 122.161 121.223 -0.055 0.000 2.240 682 L HA -0.036 3.744 4.340 -0.932 0.000 0.211 682 L C 2.275 179.036 176.870 -0.183 0.000 1.106 682 L CA 0.720 55.397 54.840 -0.270 0.000 0.793 682 L CB -0.356 41.360 42.059 -0.571 0.000 0.927 682 L HN -0.117 nan 8.230 nan 0.000 0.446 683 V N -1.121 118.703 119.914 -0.150 0.000 2.594 683 V HA -0.281 3.280 4.120 -0.932 0.000 0.253 683 V C 2.211 178.151 176.094 -0.258 0.000 1.069 683 V CA 1.534 63.690 62.300 -0.240 0.000 1.082 683 V CB -0.427 31.201 31.823 -0.325 0.000 0.680 683 V HN 0.365 nan 8.190 nan 0.000 0.469 684 F N 1.056 121.009 119.950 0.006 0.000 2.365 684 F HA 0.100 4.071 4.527 -0.927 0.000 0.300 684 F C 2.179 178.015 175.800 0.059 0.000 1.090 684 F CA 1.312 59.367 58.000 0.092 0.000 1.408 684 F CB -0.566 38.580 39.000 0.242 0.000 1.060 684 F HN 0.311 nan 8.300 nan 0.000 0.534 685 G N -2.069 106.781 108.800 0.084 0.000 3.277 685 G HA2 0.106 3.507 3.960 -0.932 0.000 0.243 685 G HA3 0.106 3.507 3.960 -0.932 0.000 0.243 685 G C 0.841 175.710 174.900 -0.052 0.000 1.107 685 G CA 0.111 45.215 45.100 0.006 0.000 0.771 685 G HN 0.225 nan 8.290 nan 0.000 0.544 686 S N 0.084 115.735 115.700 -0.081 0.000 2.819 686 S HA 0.226 4.137 4.470 -0.932 0.000 0.249 686 S C -0.091 174.458 174.600 -0.083 0.000 1.030 686 S CA -0.608 57.534 58.200 -0.097 0.000 1.052 686 S CB 0.385 63.498 63.200 -0.145 0.000 1.017 686 S HN 0.393 nan 8.310 nan 0.000 0.576 687 N N 0.611 119.266 118.700 -0.074 0.000 2.249 687 N HA 0.280 4.461 4.740 -0.932 0.000 0.296 687 N C 0.294 175.785 175.510 -0.032 0.000 1.051 687 N CA -0.182 52.829 53.050 -0.064 0.000 0.815 687 N CB 2.064 40.490 38.487 -0.101 0.000 1.487 687 N HN -0.120 nan 8.380 nan 0.000 0.475 688 S N 1.669 117.355 115.700 -0.023 0.000 2.356 688 S HA -0.092 3.819 4.470 -0.932 0.000 0.223 688 S C 1.883 176.482 174.600 -0.002 0.000 1.032 688 S CA 1.085 59.279 58.200 -0.009 0.000 1.005 688 S CB -0.063 63.132 63.200 -0.009 0.000 0.867 688 S HN 0.474 nan 8.310 nan 0.000 0.449 689 V N 2.410 122.322 119.914 -0.004 0.000 2.261 689 V HA -0.173 3.388 4.120 -0.932 0.000 0.246 689 V C 2.248 178.356 176.094 0.022 0.000 1.047 689 V CA 1.614 63.917 62.300 0.005 0.000 1.015 689 V CB -0.814 31.012 31.823 0.005 0.000 0.642 689 V HN 0.414 nan 8.190 nan 0.000 0.446 690 L N -0.527 120.712 121.223 0.027 0.000 2.042 690 L HA -0.232 3.549 4.340 -0.932 0.000 0.210 690 L C 2.748 179.696 176.870 0.130 0.000 1.076 690 L CA 1.954 56.851 54.840 0.095 0.000 0.749 690 L CB -0.649 41.422 42.059 0.020 0.000 0.893 690 L HN 0.270 nan 8.230 nan 0.000 0.432 691 R N 0.156 120.702 120.500 0.077 0.000 2.081 691 R HA -0.183 3.598 4.340 -0.932 0.000 0.235 691 R C 2.392 178.717 176.300 0.043 0.000 1.131 691 R CA 1.422 57.570 56.100 0.079 0.000 0.960 691 R CB -0.259 30.066 30.300 0.042 0.000 0.856 691 R HN 0.359 nan 8.270 nan 0.000 0.436 692 A N 0.196 123.023 122.820 0.012 0.000 1.917 692 A HA -0.154 3.607 4.320 -0.932 0.000 0.219 692 A C 2.228 179.770 177.584 -0.070 0.000 1.182 692 A CA 1.878 53.902 52.037 -0.021 0.000 0.633 692 A CB -0.579 18.409 19.000 -0.020 0.000 0.819 692 A HN 0.238 nan 8.150 nan 0.000 0.448 693 V N -0.335 119.538 119.914 -0.068 0.000 2.358 693 V HA -0.206 3.355 4.120 -0.932 0.000 0.246 693 V C 3.012 178.912 176.094 -0.323 0.000 1.047 693 V CA 1.841 64.016 62.300 -0.209 0.000 1.035 693 V CB -1.360 30.400 31.823 -0.106 0.000 0.658 693 V HN 0.611 nan 8.190 nan 0.000 0.452 694 A N 0.771 123.556 122.820 -0.058 0.000 1.933 694 A HA -0.261 3.500 4.320 -0.932 0.000 0.218 694 A C 2.253 179.811 177.584 -0.043 0.000 1.175 694 A CA 1.955 54.014 52.037 0.037 0.000 0.628 694 A CB -0.466 18.749 19.000 0.359 0.000 0.814 694 A HN 0.766 nan 8.150 nan 0.000 0.444 695 E N -0.340 119.838 120.200 -0.036 0.000 2.216 695 E HA -0.053 3.738 4.350 -0.932 0.000 0.192 695 E C 1.522 178.088 176.600 -0.058 0.000 0.988 695 E CA 1.103 57.496 56.400 -0.012 0.000 0.834 695 E CB -0.250 29.452 29.700 0.003 0.000 0.772 695 E HN 0.223 nan 8.360 nan 0.000 0.479 696 V N 0.636 120.456 119.914 -0.156 0.000 2.295 696 V HA -0.247 3.314 4.120 -0.932 0.000 0.246 696 V C 1.922 177.962 176.094 -0.089 0.000 1.049 696 V CA 1.782 63.985 62.300 -0.162 0.000 1.024 696 V CB -0.762 30.899 31.823 -0.270 0.000 0.648 696 V HN 0.366 nan 8.190 nan 0.000 0.447 697 Y N 0.488 120.661 120.300 -0.212 0.000 2.421 697 Y HA 0.017 4.010 4.550 -0.928 0.000 0.292 697 Y C 2.414 178.219 175.900 -0.159 0.000 1.136 697 Y CA 0.386 58.298 58.100 -0.314 0.000 1.255 697 Y CB -1.163 36.694 38.460 -1.004 0.000 0.991 697 Y HN 0.224 nan 8.280 nan 0.000 0.552 698 A N -1.024 121.839 122.820 0.072 0.000 2.067 698 A HA -0.015 3.746 4.320 -0.932 0.000 0.217 698 A C 1.665 179.302 177.584 0.089 0.000 1.156 698 A CA 0.335 52.445 52.037 0.121 0.000 0.683 698 A CB -0.584 18.491 19.000 0.125 0.000 0.808 698 A HN 0.190 nan 8.150 nan 0.000 0.455 699 S N 0.568 116.312 115.700 0.073 0.000 2.563 699 S HA 0.177 4.087 4.470 -0.932 0.000 0.284 699 S C 0.670 175.314 174.600 0.074 0.000 1.331 699 S CA -0.203 58.035 58.200 0.062 0.000 1.047 699 S CB 0.225 63.457 63.200 0.053 0.000 0.859 699 S HN 0.471 nan 8.310 nan 0.000 0.514 700 S N 2.511 118.247 115.700 0.060 0.000 2.546 700 S HA 0.031 3.942 4.470 -0.932 0.000 0.290 700 S C 0.492 175.135 174.600 0.071 0.000 1.290 700 S CA 0.181 58.417 58.200 0.060 0.000 1.069 700 S CB -0.112 63.115 63.200 0.045 0.000 0.846 700 S HN 0.832 nan 8.310 nan 0.000 0.495 701 D N 0.767 121.219 120.400 0.087 0.000 3.090 701 D HA -0.192 3.889 4.640 -0.932 0.000 0.215 701 D C 0.350 176.718 176.300 0.114 0.000 1.140 701 D CA 0.984 55.041 54.000 0.096 0.000 0.937 701 D CB -1.251 39.590 40.800 0.069 0.000 1.108 701 D HN 0.598 nan 8.370 nan 0.000 0.420 702 A N -0.370 122.534 122.820 0.141 0.000 2.460 702 A HA 0.060 3.821 4.320 -0.932 0.000 0.258 702 A C 1.541 179.272 177.584 0.246 0.000 1.300 702 A CA 0.310 52.451 52.037 0.173 0.000 0.913 702 A CB -0.329 18.773 19.000 0.171 0.000 1.031 702 A HN 0.540 nan 8.150 nan 0.000 0.512 703 H N 0.039 119.186 119.070 0.128 0.000 2.357 703 H HA -0.081 3.913 4.556 -0.935 0.000 0.301 703 H C 1.688 177.109 175.328 0.155 0.000 1.082 703 H CA 1.696 57.837 56.048 0.155 0.000 1.342 703 H CB 0.242 30.069 29.762 0.109 0.000 1.389 703 H HN 0.606 nan 8.280 nan 0.000 0.511 704 E N 0.711 120.869 120.200 -0.070 0.000 2.047 704 E HA -0.163 3.628 4.350 -0.932 0.000 0.191 704 E C 2.380 178.941 176.600 -0.064 0.000 0.987 704 E CA 0.422 56.727 56.400 -0.158 0.000 0.799 704 E CB -0.015 29.645 29.700 -0.066 0.000 0.752 704 E HN 0.357 nan 8.360 nan 0.000 0.449 705 K N 0.637 121.061 120.400 0.041 0.000 2.074 705 K HA -0.211 3.549 4.320 -0.932 0.000 0.209 705 K C 2.132 178.794 176.600 0.103 0.000 1.048 705 K CA 1.297 57.641 56.287 0.094 0.000 0.926 705 K CB -0.324 32.271 32.500 0.158 0.000 0.713 705 K HN 0.070 nan 8.250 nan 0.000 0.444 706 F N 1.259 121.185 119.950 -0.040 0.000 2.102 706 F HA -0.167 3.794 4.527 -0.942 0.000 0.298 706 F C 1.944 177.642 175.800 -0.169 0.000 1.105 706 F CA 1.102 58.925 58.000 -0.294 0.000 1.239 706 F CB -0.564 38.240 39.000 -0.326 0.000 0.991 706 F HN -0.220 nan 8.300 nan 0.000 0.474 707 V N 1.292 120.954 119.914 -0.420 0.000 2.407 707 V HA -0.318 3.243 4.120 -0.932 0.000 0.248 707 V C 2.553 178.465 176.094 -0.302 0.000 1.055 707 V CA 2.349 64.352 62.300 -0.495 0.000 1.049 707 V CB -0.795 30.815 31.823 -0.354 0.000 0.662 707 V HN 0.443 nan 8.190 nan 0.000 0.455 708 K N -0.172 120.116 120.400 -0.186 0.000 2.148 708 K HA -0.190 3.571 4.320 -0.932 0.000 0.204 708 K C 1.642 178.199 176.600 -0.071 0.000 1.050 708 K CA 1.818 58.048 56.287 -0.094 0.000 0.942 708 K CB -0.164 32.309 32.500 -0.046 0.000 0.724 708 K HN 0.415 nan 8.250 nan 0.000 0.446 709 D N 0.174 120.526 120.400 -0.080 0.000 2.149 709 D HA -0.120 3.961 4.640 -0.932 0.000 0.201 709 D C 1.535 177.790 176.300 -0.075 0.000 0.972 709 D CA 0.722 54.709 54.000 -0.023 0.000 0.835 709 D CB -0.242 40.624 40.800 0.110 0.000 0.966 709 D HN 0.222 nan 8.370 nan 0.000 0.476 710 F N 1.397 121.104 119.950 -0.405 0.000 2.102 710 F HA -0.228 3.713 4.527 -0.977 0.000 0.298 710 F C 2.129 177.845 175.800 -0.140 0.000 1.105 710 F CA 1.118 58.907 58.000 -0.352 0.000 1.239 710 F CB -0.176 38.399 39.000 -0.707 0.000 0.991 710 F HN -0.217 nan 8.300 nan 0.000 0.474 711 V N 0.667 120.575 119.914 -0.010 0.000 2.261 711 V HA -0.336 3.225 4.120 -0.932 0.000 0.246 711 V C 2.764 178.846 176.094 -0.019 0.000 1.047 711 V CA 1.899 64.196 62.300 -0.005 0.000 1.015 711 V CB -1.619 30.197 31.823 -0.011 0.000 0.642 711 V HN 0.503 nan 8.190 nan 0.000 0.446 712 A N 0.108 122.906 122.820 -0.036 0.000 1.873 712 A HA -0.232 3.529 4.320 -0.932 0.000 0.218 712 A C 2.462 180.018 177.584 -0.047 0.000 1.193 712 A CA 2.633 54.651 52.037 -0.031 0.000 0.629 712 A CB -1.073 17.916 19.000 -0.018 0.000 0.826 712 A HN 0.626 nan 8.150 nan 0.000 0.447 713 A N -1.398 121.383 122.820 -0.065 0.000 1.892 713 A HA -0.244 3.517 4.320 -0.932 0.000 0.218 713 A C 2.156 179.679 177.584 -0.103 0.000 1.188 713 A CA 1.633 53.622 52.037 -0.079 0.000 0.631 713 A CB -1.010 17.943 19.000 -0.078 0.000 0.822 713 A HN 0.886 nan 8.150 nan 0.000 0.447 714 W N 0.693 121.766 121.300 -0.378 0.000 2.379 714 W HA -0.153 3.763 4.660 -1.240 0.000 0.307 714 W C 1.856 178.257 176.519 -0.195 0.000 1.200 714 W CA 2.164 59.304 57.345 -0.341 0.000 1.297 714 W CB -0.324 28.848 29.460 -0.480 0.000 1.140 714 W HN 0.211 nan 8.180 nan 0.000 0.507 715 V N 1.657 121.573 119.914 0.003 0.000 2.295 715 V HA -0.348 3.213 4.120 -0.932 0.000 0.246 715 V C 2.488 178.469 176.094 -0.188 0.000 1.049 715 V CA 2.570 64.822 62.300 -0.080 0.000 1.024 715 V CB -1.241 30.571 31.823 -0.018 0.000 0.648 715 V HN 0.137 nan 8.190 nan 0.000 0.447 716 K N 0.258 120.561 120.400 -0.162 0.000 2.071 716 K HA -0.268 3.493 4.320 -0.932 0.000 0.217 716 K C 1.956 178.375 176.600 -0.303 0.000 1.054 716 K CA 2.625 58.792 56.287 -0.200 0.000 0.937 716 K CB -0.556 31.858 32.500 -0.144 0.000 0.719 716 K HN 0.278 nan 8.250 nan 0.000 0.454 717 V N 1.009 120.719 119.914 -0.340 0.000 2.295 717 V HA -0.258 3.303 4.120 -0.932 0.000 0.246 717 V C 2.468 178.243 176.094 -0.531 0.000 1.049 717 V CA 1.842 63.871 62.300 -0.452 0.000 1.024 717 V CB -0.429 31.105 31.823 -0.482 0.000 0.648 717 V HN 0.445 nan 8.190 nan 0.000 0.447 718 M N 0.259 119.534 119.600 -0.542 0.000 2.346 718 M HA -0.118 3.803 4.480 -0.932 0.000 0.263 718 M C 1.303 177.379 176.300 -0.374 0.000 1.064 718 M CA 1.427 56.451 55.300 -0.459 0.000 1.083 718 M CB -1.247 31.117 32.600 -0.392 0.000 1.399 718 M HN 0.389 nan 8.290 nan 0.000 0.435 719 N N -0.335 118.136 118.700 -0.382 0.000 2.203 719 N HA 0.216 4.397 4.740 -0.932 0.000 0.207 719 N C 1.502 176.707 175.510 -0.509 0.000 1.130 719 N CA 0.033 52.855 53.050 -0.380 0.000 0.861 719 N CB 0.196 38.503 38.487 -0.300 0.000 1.005 719 N HN 0.313 nan 8.380 nan 0.000 0.507 720 L N 0.784 121.620 121.223 -0.646 0.000 2.043 720 L HA -0.219 3.562 4.340 -0.932 0.000 0.212 720 L C 1.421 177.638 176.870 -1.088 0.000 1.075 720 L CA 1.577 55.823 54.840 -0.989 0.000 0.752 720 L CB -0.235 40.883 42.059 -1.568 0.000 0.891 720 L HN 0.184 nan 8.230 nan 0.000 0.432 721 D N -1.431 118.462 120.400 -0.845 0.000 2.328 721 D HA -0.080 4.001 4.640 -0.932 0.000 0.221 721 D C 0.876 176.564 176.300 -1.019 0.000 1.072 721 D CA -0.003 53.516 54.000 -0.802 0.000 0.850 721 D CB -0.070 40.624 40.800 -0.178 0.000 0.922 721 D HN 0.030 nan 8.370 nan 0.000 0.516 722 R N 1.040 121.059 120.500 -0.801 0.000 4.680 722 R HA 0.140 3.921 4.340 -0.932 0.000 0.222 722 R C 0.091 176.138 176.300 -0.422 0.000 1.803 722 R CA -0.346 55.455 56.100 -0.498 0.000 1.560 722 R CB -1.212 28.883 30.300 -0.343 0.000 1.412 722 R HN 0.221 nan 8.270 nan 0.000 0.815 723 F N 0.737 120.650 119.950 -0.062 0.000 2.408 723 F HA -0.141 3.830 4.527 -0.927 0.000 0.300 723 F C 1.916 177.690 175.800 -0.044 0.000 1.090 723 F CA 0.715 58.687 58.000 -0.046 0.000 1.427 723 F CB -0.240 38.743 39.000 -0.028 0.000 1.070 723 F HN 0.243 nan 8.300 nan 0.000 0.549 724 D N 0.079 120.520 120.400 0.069 0.000 2.269 724 D HA -0.117 3.964 4.640 -0.932 0.000 0.208 724 D C 1.628 177.921 176.300 -0.013 0.000 0.963 724 D CA 0.681 54.697 54.000 0.027 0.000 0.864 724 D CB -0.422 40.380 40.800 0.003 0.000 0.936 724 D HN 0.207 nan 8.370 nan 0.000 0.505 725 L N 1.502 122.695 121.223 -0.049 0.000 2.645 725 L HA 0.210 3.991 4.340 -0.932 0.000 0.235 725 L C 1.066 177.917 176.870 -0.033 0.000 1.150 725 L CA -0.264 54.539 54.840 -0.062 0.000 0.911 725 L CB -1.658 40.336 42.059 -0.108 0.000 1.077 725 L HN 0.206 nan 8.230 nan 0.000 0.438 726 L N 0.000 121.225 121.223 0.003 0.000 2.949 726 L HA 0.000 3.781 4.340 -0.932 0.000 0.249 726 L CA 0.000 54.852 54.840 0.020 0.000 0.813 726 L CB 0.000 42.072 42.059 0.021 0.000 0.961 726 L HN 0.000 nan 8.230 nan 0.000 0.502