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 3fvn_1_B DATA FIRST_RESID 415 DATA SEQUENCE ANRTLIVTTI LEEPYVMYRK SDKPLYGNDR FEGYCLDLLK ELSNILGFIY DATA SEQUENCE DVKLVPDGKY GAQNDKGEWN GMVKELIDHR ADLAVAPLTI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXGTXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXPID SADDLAKQTK DATA SEQUENCE IEYGAVRDGS TMTFFKKSKI STYEKMWAFM SSRQQTALVR NSDEGIQRVL DATA SEQUENCE TTDYALLMES TSIEYVTQRN cNLTQIGGLI DSKGYGVGTP IGSPYRDKIT DATA SEQUENCE IAILQLQEEG KLHMMKEKWW RGNGcP 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 415 A HA 0.000 nan 4.320 nan 0.000 0.244 415 A C 0.000 177.618 177.584 0.057 0.000 1.274 415 A CA 0.000 52.063 52.037 0.043 0.000 0.836 415 A CB 0.000 19.023 19.000 0.039 0.000 0.831 416 N N 1.432 120.179 118.700 0.078 0.000 2.412 416 N HA 0.078 4.927 4.740 0.180 0.000 0.254 416 N C 0.396 175.962 175.510 0.094 0.000 1.232 416 N CA 0.198 53.310 53.050 0.104 0.000 0.880 416 N CB 0.396 38.975 38.487 0.154 0.000 1.076 416 N HN 0.743 nan 8.380 nan 0.000 0.458 417 R N 0.815 121.367 120.500 0.085 0.000 2.585 417 R HA -0.022 4.427 4.340 0.180 0.000 0.275 417 R C -0.345 175.986 176.300 0.052 0.000 1.018 417 R CA 0.243 56.378 56.100 0.060 0.000 1.072 417 R CB 0.231 30.563 30.300 0.053 0.000 0.953 417 R HN 0.417 nan 8.270 nan 0.000 0.419 418 T N 6.085 120.665 114.554 0.043 0.000 2.817 418 T HA 0.109 4.567 4.350 0.180 0.000 0.295 418 T C 0.324 175.026 174.700 0.005 0.000 0.958 418 T CA -0.084 62.046 62.100 0.049 0.000 1.157 418 T CB 0.184 69.075 68.868 0.037 0.000 0.898 418 T HN 0.369 nan 8.240 nan 0.000 0.536 419 L N 4.286 125.496 121.223 -0.022 0.000 2.371 419 L HA 0.416 4.864 4.340 0.180 0.000 0.272 419 L C 0.453 177.291 176.870 -0.054 0.000 1.124 419 L CA -0.562 54.177 54.840 -0.168 0.000 0.816 419 L CB 0.548 42.298 42.059 -0.516 0.000 1.129 419 L HN 0.514 nan 8.230 nan 0.000 0.448 420 I N 3.323 123.840 120.570 -0.089 0.000 2.325 420 I HA 0.203 4.481 4.170 0.180 0.000 0.291 420 I C -0.284 175.785 176.117 -0.080 0.000 1.019 420 I CA -0.482 60.791 61.300 -0.044 0.000 1.302 420 I CB 1.561 39.536 38.000 -0.042 0.000 1.401 420 I HN 0.224 nan 8.210 nan 0.000 0.485 421 V N 5.317 125.208 119.914 -0.038 0.000 2.347 421 V HA 0.209 4.438 4.120 0.180 0.000 0.280 421 V C 0.385 176.421 176.094 -0.097 0.000 1.021 421 V CA -0.458 61.792 62.300 -0.084 0.000 0.847 421 V CB 1.565 33.346 31.823 -0.070 0.000 0.990 421 V HN 0.744 nan 8.190 nan 0.000 0.444 422 T N 3.995 118.475 114.554 -0.123 0.000 2.856 422 T HA 0.554 5.012 4.350 0.180 0.000 0.292 422 T C -0.113 174.483 174.700 -0.173 0.000 0.980 422 T CA 0.273 62.291 62.100 -0.136 0.000 1.091 422 T CB 1.050 69.843 68.868 -0.125 0.000 0.936 422 T HN 0.933 nan 8.240 nan 0.000 0.503 423 T N 3.450 117.875 114.554 -0.215 0.000 2.671 423 T HA 0.698 5.156 4.350 0.180 0.000 0.300 423 T C -1.821 172.691 174.700 -0.313 0.000 1.238 423 T CA -0.635 61.304 62.100 -0.270 0.000 1.020 423 T CB 1.074 69.755 68.868 -0.311 0.000 1.503 423 T HN 0.676 nan 8.240 nan 0.000 0.497 424 I N 1.157 121.515 120.570 -0.353 0.000 2.827 424 I HA 0.520 4.798 4.170 0.180 0.000 0.298 424 I C -1.297 174.637 176.117 -0.305 0.000 1.235 424 I CA -1.191 59.892 61.300 -0.361 0.000 1.021 424 I CB 1.781 39.446 38.000 -0.559 0.000 1.259 424 I HN 0.603 nan 8.210 nan 0.000 0.427 425 L N 5.444 126.519 121.223 -0.246 0.000 2.410 425 L HA 0.328 4.776 4.340 0.180 0.000 0.273 425 L C -0.591 176.221 176.870 -0.097 0.000 1.144 425 L CA 0.504 55.226 54.840 -0.197 0.000 0.863 425 L CB 0.286 42.242 42.059 -0.171 0.000 1.140 425 L HN 0.484 nan 8.230 nan 0.000 0.463 426 E N 2.759 122.922 120.200 -0.062 0.000 2.531 426 E HA 0.172 4.630 4.350 0.180 0.000 0.323 426 E C -1.296 175.320 176.600 0.026 0.000 0.908 426 E CA -0.422 56.002 56.400 0.040 0.000 0.792 426 E CB 1.039 30.803 29.700 0.106 0.000 1.360 426 E HN 0.473 nan 8.360 nan 0.000 0.394 427 E N 5.007 125.168 120.200 -0.065 0.000 2.373 427 E HA 0.149 4.607 4.350 0.180 0.000 0.267 427 E C -1.747 174.428 176.600 -0.709 0.000 1.032 427 E CA -1.540 54.671 56.400 -0.314 0.000 0.889 427 E CB 0.852 30.440 29.700 -0.187 0.000 0.984 427 E HN 0.319 nan 8.360 nan 0.000 0.425 428 P HA 0.047 nan 4.420 nan 0.000 0.254 428 P C -0.230 176.569 177.300 -0.835 0.000 1.620 428 P CA 0.203 62.699 63.100 -1.007 0.000 1.050 428 P CB 0.017 30.999 31.700 -1.197 0.000 1.539 429 Y N -0.187 119.846 120.300 -0.445 0.000 2.206 429 Y HA 0.044 4.706 4.550 0.186 0.000 0.292 429 Y C 1.316 177.013 175.900 -0.338 0.000 1.123 429 Y CA 0.817 58.742 58.100 -0.292 0.000 1.142 429 Y CB -0.051 38.317 38.460 -0.153 0.000 1.006 429 Y HN -0.258 nan 8.280 nan 0.000 0.518 430 V N 1.538 121.369 119.914 -0.139 0.000 2.567 430 V HA 0.358 4.586 4.120 0.180 0.000 0.298 430 V C -0.676 175.310 176.094 -0.180 0.000 1.047 430 V CA -0.874 61.306 62.300 -0.201 0.000 0.880 430 V CB 1.520 33.187 31.823 -0.261 0.000 1.009 430 V HN 0.112 nan 8.190 nan 0.000 0.429 431 M N 3.475 123.003 119.600 -0.121 0.000 2.531 431 M HA 0.581 5.169 4.480 0.180 0.000 0.286 431 M C -1.535 174.795 176.300 0.049 0.000 1.232 431 M CA -0.748 54.513 55.300 -0.065 0.000 0.877 431 M CB 2.936 35.515 32.600 -0.035 0.000 1.726 431 M HN 0.458 nan 8.290 nan 0.000 0.463 432 Y N 1.578 121.956 120.300 0.130 0.000 2.465 432 Y HA 0.208 4.867 4.550 0.182 0.000 0.331 432 Y C 0.730 176.644 175.900 0.023 0.000 1.102 432 Y CA 0.174 58.305 58.100 0.052 0.000 1.358 432 Y CB 0.141 38.604 38.460 0.006 0.000 1.213 432 Y HN 0.468 nan 8.280 nan 0.000 0.525 433 R N 2.511 123.109 120.500 0.164 0.000 2.537 433 R HA 0.276 4.724 4.340 0.180 0.000 0.280 433 R C 0.094 176.433 176.300 0.065 0.000 1.058 433 R CA -0.229 55.933 56.100 0.104 0.000 1.057 433 R CB 0.260 30.601 30.300 0.068 0.000 0.973 433 R HN 0.734 nan 8.270 nan 0.000 0.438 434 K N 1.774 122.211 120.400 0.063 0.000 2.322 434 K HA 0.179 4.608 4.320 0.180 0.000 0.283 434 K C -0.303 176.300 176.600 0.004 0.000 1.042 434 K CA -0.098 56.207 56.287 0.031 0.000 0.958 434 K CB 1.462 33.986 32.500 0.040 0.000 0.984 434 K HN 0.637 nan 8.250 nan 0.000 0.473 435 S N -0.176 115.510 115.700 -0.023 0.000 2.556 435 S HA 0.560 5.138 4.470 0.180 0.000 0.271 435 S C 0.427 175.003 174.600 -0.041 0.000 1.135 435 S CA 0.414 58.593 58.200 -0.036 0.000 0.858 435 S CB 1.468 64.629 63.200 -0.064 0.000 1.114 435 S HN 0.913 nan 8.310 nan 0.000 0.468 436 D N 0.793 121.173 120.400 -0.034 0.000 2.339 436 D HA 0.511 5.259 4.640 0.180 0.000 0.217 436 D C 0.356 176.633 176.300 -0.039 0.000 1.050 436 D CA 0.834 54.815 54.000 -0.031 0.000 0.856 436 D CB -0.071 40.717 40.800 -0.019 0.000 0.922 436 D HN 0.876 nan 8.370 nan 0.000 0.518 437 K N 0.578 120.945 120.400 -0.055 0.000 2.508 437 K HA 0.720 5.148 4.320 0.180 0.000 0.260 437 K C -3.202 173.325 176.600 -0.120 0.000 0.949 437 K CA -1.491 54.758 56.287 -0.062 0.000 0.834 437 K CB 0.675 33.153 32.500 -0.036 0.000 1.365 437 K HN 0.043 nan 8.250 nan 0.000 0.437 438 P HA 0.324 nan 4.420 nan 0.000 0.268 438 P C -0.815 176.186 177.300 -0.499 0.000 1.204 438 P CA -0.248 62.654 63.100 -0.331 0.000 0.768 438 P CB 0.331 31.866 31.700 -0.275 0.000 0.842 439 L N 3.652 124.504 121.223 -0.619 0.000 2.330 439 L HA 0.542 4.990 4.340 0.180 0.000 0.271 439 L C -0.447 175.948 176.870 -0.791 0.000 1.013 439 L CA -0.801 53.721 54.840 -0.530 0.000 0.816 439 L CB 1.026 42.911 42.059 -0.290 0.000 1.287 439 L HN 0.363 nan 8.230 nan 0.000 0.435 440 Y N -0.257 119.994 120.300 -0.082 0.000 2.581 440 Y HA 0.676 5.334 4.550 0.180 0.000 0.345 440 Y C 0.785 176.649 175.900 -0.060 0.000 1.036 440 Y CA -0.127 57.931 58.100 -0.069 0.000 1.042 440 Y CB 1.714 40.149 38.460 -0.042 0.000 1.289 440 Y HN 0.775 nan 8.280 nan 0.000 0.471 441 G N 1.612 110.493 108.800 0.136 0.000 2.566 441 G HA2 -0.382 3.687 3.960 0.180 0.000 0.280 441 G HA3 -0.382 3.687 3.960 0.180 0.000 0.280 441 G C 0.682 175.634 174.900 0.087 0.000 1.225 441 G CA 0.602 45.765 45.100 0.106 0.000 0.966 441 G HN 0.689 nan 8.290 nan 0.000 0.560 442 N N 1.224 119.998 118.700 0.124 0.000 2.289 442 N HA -0.026 4.822 4.740 0.180 0.000 0.184 442 N C 1.566 177.152 175.510 0.128 0.000 1.016 442 N CA 1.517 54.695 53.050 0.213 0.000 0.872 442 N CB -0.362 38.213 38.487 0.146 0.000 0.973 442 N HN 0.518 nan 8.380 nan 0.000 0.433 443 D N 0.533 120.951 120.400 0.030 0.000 2.309 443 D HA -0.064 4.684 4.640 0.180 0.000 0.212 443 D C 1.687 177.928 176.300 -0.098 0.000 0.968 443 D CA 0.425 54.422 54.000 -0.005 0.000 0.882 443 D CB -0.069 40.729 40.800 -0.003 0.000 0.918 443 D HN 0.309 nan 8.370 nan 0.000 0.503 444 R N -0.600 119.732 120.500 -0.279 0.000 2.152 444 R HA -0.035 4.413 4.340 0.180 0.000 0.232 444 R C 0.151 176.194 176.300 -0.429 0.000 1.117 444 R CA 0.582 56.390 56.100 -0.487 0.000 0.981 444 R CB 0.012 29.796 30.300 -0.861 0.000 0.870 444 R HN 0.119 nan 8.270 nan 0.000 0.451 445 F N 0.294 120.291 119.950 0.078 0.000 2.507 445 F HA 0.322 4.960 4.527 0.184 0.000 0.327 445 F C 0.258 176.064 175.800 0.009 0.000 1.068 445 F CA -1.332 56.677 58.000 0.015 0.000 0.965 445 F CB 1.421 40.400 39.000 -0.033 0.000 1.192 445 F HN -0.052 nan 8.300 nan 0.000 0.476 446 E N 0.288 120.585 120.200 0.162 0.000 2.449 446 E HA 0.851 5.309 4.350 0.180 0.000 0.278 446 E C -0.686 175.753 176.600 -0.269 0.000 0.992 446 E CA -1.310 55.117 56.400 0.045 0.000 0.807 446 E CB 2.515 32.322 29.700 0.179 0.000 1.350 446 E HN 0.946 nan 8.360 nan 0.000 0.462 447 G N -0.261 108.104 108.800 -0.725 0.000 2.361 447 G HA2 -0.149 3.919 3.960 0.180 0.000 0.331 447 G HA3 -0.149 3.919 3.960 0.180 0.000 0.331 447 G C -0.515 173.557 174.900 -1.380 0.000 1.324 447 G CA -0.319 43.846 45.100 -1.559 0.000 0.984 447 G HN 0.686 nan 8.290 nan 0.000 0.586 448 Y N -0.206 119.167 120.300 -1.546 0.000 2.151 448 Y HA -0.186 4.472 4.550 0.180 0.000 0.284 448 Y C 2.988 178.725 175.900 -0.272 0.000 1.166 448 Y CA 3.193 60.888 58.100 -0.676 0.000 1.163 448 Y CB -0.268 38.061 38.460 -0.219 0.000 0.974 448 Y HN 0.555 nan 8.280 nan 0.000 0.511 449 C N -0.167 119.137 119.300 0.006 0.000 2.446 449 C HA -0.092 4.476 4.460 0.180 0.000 0.279 449 C C 2.629 177.510 174.990 -0.181 0.000 1.366 449 C CA 0.323 59.308 59.018 -0.055 0.000 1.763 449 C CB -1.264 26.477 27.740 0.001 0.000 1.929 449 C HN 0.586 nan 8.230 nan 0.000 0.509 450 L N 0.862 121.978 121.223 -0.179 0.000 2.056 450 L HA -0.086 4.362 4.340 0.180 0.000 0.207 450 L C 2.157 178.983 176.870 -0.072 0.000 1.078 450 L CA 2.008 56.792 54.840 -0.093 0.000 0.749 450 L CB -1.531 40.518 42.059 -0.017 0.000 0.901 450 L HN 0.310 nan 8.230 nan 0.000 0.433 451 D N -0.128 120.220 120.400 -0.086 0.000 2.117 451 D HA -0.183 4.565 4.640 0.180 0.000 0.197 451 D C 2.169 178.374 176.300 -0.160 0.000 0.987 451 D CA 0.776 54.751 54.000 -0.042 0.000 0.829 451 D CB -0.140 40.706 40.800 0.077 0.000 0.961 451 D HN 0.102 nan 8.370 nan 0.000 0.460 452 L N 0.478 121.520 121.223 -0.301 0.000 2.012 452 L HA -0.124 4.325 4.340 0.180 0.000 0.210 452 L C 2.115 178.834 176.870 -0.251 0.000 1.073 452 L CA 1.425 56.064 54.840 -0.335 0.000 0.748 452 L CB -0.583 41.195 42.059 -0.468 0.000 0.891 452 L HN 0.042 nan 8.230 nan 0.000 0.431 453 L N -0.725 120.338 121.223 -0.267 0.000 2.042 453 L HA -0.265 4.183 4.340 0.180 0.000 0.210 453 L C 2.601 179.314 176.870 -0.263 0.000 1.076 453 L CA 1.598 56.217 54.840 -0.368 0.000 0.749 453 L CB -0.456 41.244 42.059 -0.600 0.000 0.893 453 L HN 0.280 nan 8.230 nan 0.000 0.432 454 K N -0.661 119.685 120.400 -0.090 0.000 2.097 454 K HA -0.159 4.269 4.320 0.180 0.000 0.206 454 K C 2.036 178.595 176.600 -0.068 0.000 1.049 454 K CA 1.064 57.354 56.287 0.005 0.000 0.933 454 K CB -0.046 32.478 32.500 0.041 0.000 0.717 454 K HN 0.285 nan 8.250 nan 0.000 0.442 455 E N 1.044 121.187 120.200 -0.094 0.000 2.028 455 E HA -0.121 4.338 4.350 0.180 0.000 0.190 455 E C 2.224 178.758 176.600 -0.108 0.000 0.984 455 E CA 0.899 57.247 56.400 -0.088 0.000 0.800 455 E CB -0.220 29.430 29.700 -0.083 0.000 0.758 455 E HN 0.266 nan 8.360 nan 0.000 0.448 456 L N 1.560 122.703 121.223 -0.132 0.000 2.012 456 L HA -0.202 4.246 4.340 0.180 0.000 0.210 456 L C 2.764 179.493 176.870 -0.234 0.000 1.073 456 L CA 1.664 56.443 54.840 -0.102 0.000 0.748 456 L CB -0.691 41.345 42.059 -0.038 0.000 0.891 456 L HN 0.151 nan 8.230 nan 0.000 0.431 457 S N -0.558 114.843 115.700 -0.497 0.000 2.382 457 S HA -0.188 4.391 4.470 0.180 0.000 0.228 457 S C 1.739 176.052 174.600 -0.479 0.000 1.027 457 S CA 1.498 59.090 58.200 -1.014 0.000 0.991 457 S CB -0.572 62.123 63.200 -0.841 0.000 0.823 457 S HN 0.362 nan 8.310 nan 0.000 0.469 458 N N 1.758 120.317 118.700 -0.235 0.000 2.120 458 N HA 0.114 4.962 4.740 0.180 0.000 0.188 458 N C 1.564 177.024 175.510 -0.083 0.000 1.024 458 N CA 1.569 54.545 53.050 -0.123 0.000 0.852 458 N CB -0.485 37.959 38.487 -0.072 0.000 1.003 458 N HN 0.519 nan 8.380 nan 0.000 0.424 459 I N -0.545 119.982 120.570 -0.072 0.000 2.439 459 I HA -0.147 4.131 4.170 0.180 0.000 0.251 459 I C 0.996 177.128 176.117 0.025 0.000 1.139 459 I CA 0.587 61.879 61.300 -0.013 0.000 1.438 459 I CB 0.095 38.098 38.000 0.005 0.000 1.085 459 I HN 0.110 nan 8.210 nan 0.000 0.427 460 L N -0.171 121.071 121.223 0.032 0.000 2.513 460 L HA 0.292 4.741 4.340 0.180 0.000 0.222 460 L C 1.419 178.409 176.870 0.200 0.000 1.096 460 L CA 0.816 55.764 54.840 0.180 0.000 0.857 460 L CB -1.082 41.236 42.059 0.431 0.000 1.026 460 L HN 0.389 nan 8.230 nan 0.000 0.469 461 G N 0.631 109.463 108.800 0.053 0.000 2.255 461 G HA2 -0.253 3.815 3.960 0.180 0.000 0.239 461 G HA3 -0.253 3.815 3.960 0.180 0.000 0.239 461 G C -0.041 174.964 174.900 0.175 0.000 1.083 461 G CA 0.298 45.445 45.100 0.078 0.000 0.826 461 G HN 0.319 nan 8.290 nan 0.000 0.493 462 F N -1.161 118.841 119.950 0.087 0.000 2.620 462 F HA 0.872 5.507 4.527 0.180 0.000 0.320 462 F C 0.037 175.903 175.800 0.110 0.000 1.069 462 F CA -1.958 56.094 58.000 0.087 0.000 0.953 462 F CB 1.144 40.185 39.000 0.068 0.000 1.322 462 F HN 0.297 nan 8.300 nan 0.000 0.479 463 I N 0.464 121.215 120.570 0.301 0.000 2.947 463 I HA 0.854 5.132 4.170 0.180 0.000 0.314 463 I C -1.562 174.769 176.117 0.357 0.000 1.028 463 I CA -1.361 60.032 61.300 0.155 0.000 1.077 463 I CB 2.213 40.185 38.000 -0.046 0.000 1.274 463 I HN 0.872 nan 8.210 nan 0.000 0.485 464 Y N -0.841 119.565 120.300 0.176 0.000 2.609 464 Y HA 0.660 5.320 4.550 0.183 0.000 0.336 464 Y C -1.907 174.039 175.900 0.076 0.000 1.129 464 Y CA -1.369 56.816 58.100 0.141 0.000 1.040 464 Y CB 0.991 39.581 38.460 0.217 0.000 1.310 464 Y HN 0.392 nan 8.280 nan 0.000 0.460 465 D N 1.705 122.223 120.400 0.197 0.000 2.425 465 D HA 0.415 5.163 4.640 0.180 0.000 0.240 465 D C -0.998 175.403 176.300 0.168 0.000 1.080 465 D CA -0.354 53.722 54.000 0.128 0.000 0.836 465 D CB 2.584 43.428 40.800 0.072 0.000 1.125 465 D HN 0.493 nan 8.370 nan 0.000 0.525 466 V N 4.158 124.193 119.914 0.203 0.000 2.455 466 V HA 0.202 4.431 4.120 0.180 0.000 0.273 466 V C 0.346 176.484 176.094 0.074 0.000 1.045 466 V CA -0.128 62.241 62.300 0.115 0.000 0.976 466 V CB 0.632 32.521 31.823 0.110 0.000 0.993 466 V HN 0.222 nan 8.190 nan 0.000 0.475 467 K N 5.762 126.149 120.400 -0.021 0.000 2.502 467 K HA 0.499 4.928 4.320 0.180 0.000 0.254 467 K C -0.769 175.780 176.600 -0.085 0.000 0.947 467 K CA -0.592 55.692 56.287 -0.004 0.000 0.834 467 K CB 2.339 34.843 32.500 0.007 0.000 1.112 467 K HN 0.500 nan 8.250 nan 0.000 0.427 468 L N 2.029 123.209 121.223 -0.072 0.000 2.490 468 L HA 0.078 4.526 4.340 0.180 0.000 0.274 468 L C 0.899 177.722 176.870 -0.077 0.000 1.201 468 L CA -0.402 54.367 54.840 -0.117 0.000 0.869 468 L CB 0.564 42.596 42.059 -0.047 0.000 1.123 468 L HN 0.257 nan 8.230 nan 0.000 0.484 469 V N 7.173 127.017 119.914 -0.117 0.000 2.493 469 V HA 0.002 4.230 4.120 0.180 0.000 0.292 469 V C -1.128 174.937 176.094 -0.048 0.000 1.016 469 V CA -0.844 61.403 62.300 -0.088 0.000 1.097 469 V CB 1.098 32.847 31.823 -0.125 0.000 0.947 469 V HN 0.666 nan 8.190 nan 0.000 0.479 470 P HA -0.157 nan 4.420 nan 0.000 0.216 470 P C 0.987 178.289 177.300 0.003 0.000 1.153 470 P CA 1.704 64.804 63.100 0.001 0.000 0.858 470 P CB 0.050 31.755 31.700 0.008 0.000 0.789 471 D N -1.863 118.537 120.400 0.000 0.000 2.349 471 D HA 0.059 4.808 4.640 0.180 0.000 0.224 471 D C 1.319 177.622 176.300 0.004 0.000 1.029 471 D CA 0.701 54.708 54.000 0.011 0.000 0.879 471 D CB -1.152 39.662 40.800 0.024 0.000 0.906 471 D HN 0.216 nan 8.370 nan 0.000 0.528 472 G N 0.145 108.930 108.800 -0.025 0.000 2.179 472 G HA2 -0.332 3.736 3.960 0.180 0.000 0.257 472 G HA3 -0.332 3.736 3.960 0.180 0.000 0.257 472 G C 0.013 174.881 174.900 -0.054 0.000 1.010 472 G CA 0.525 45.597 45.100 -0.047 0.000 0.736 472 G HN 0.519 nan 8.290 nan 0.000 0.513 473 K N -1.619 118.753 120.400 -0.046 0.000 2.208 473 K HA 0.623 5.052 4.320 0.180 0.000 0.247 473 K C 0.655 177.227 176.600 -0.048 0.000 0.953 473 K CA -1.085 55.213 56.287 0.018 0.000 0.837 473 K CB 1.221 33.774 32.500 0.088 0.000 1.131 473 K HN 0.017 nan 8.250 nan 0.000 0.431 474 Y N 0.640 120.968 120.300 0.047 0.000 2.130 474 Y HA 0.064 4.722 4.550 0.180 0.000 0.287 474 Y C 1.148 177.106 175.900 0.097 0.000 1.124 474 Y CA 1.184 59.313 58.100 0.048 0.000 1.118 474 Y CB 0.451 38.942 38.460 0.051 0.000 0.994 474 Y HN 0.780 nan 8.280 nan 0.000 0.497 475 G N -0.787 108.207 108.800 0.323 0.000 2.350 475 G HA2 0.468 4.536 3.960 0.180 0.000 0.274 475 G HA3 0.468 4.536 3.960 0.180 0.000 0.274 475 G C -1.747 173.411 174.900 0.429 0.000 1.621 475 G CA -0.531 44.782 45.100 0.354 0.000 0.935 475 G HN 0.455 nan 8.290 nan 0.000 0.694 476 A N 1.753 124.745 122.820 0.286 0.000 2.566 476 A HA 0.927 5.355 4.320 0.180 0.000 0.292 476 A C -0.447 176.870 177.584 -0.444 0.000 1.112 476 A CA -0.542 51.477 52.037 -0.029 0.000 0.707 476 A CB 2.064 21.058 19.000 -0.010 0.000 1.302 476 A HN 1.066 nan 8.150 nan 0.000 0.409 477 Q N 0.822 120.063 119.800 -0.932 0.000 2.293 477 Q HA 0.401 4.849 4.340 0.180 0.000 0.261 477 Q C -0.270 175.453 176.000 -0.462 0.000 0.960 477 Q CA -0.779 54.391 55.803 -1.055 0.000 0.882 477 Q CB 0.935 28.765 28.738 -1.513 0.000 1.275 477 Q HN 0.892 nan 8.270 nan 0.000 0.445 478 N N 1.835 120.357 118.700 -0.297 0.000 2.327 478 N HA 0.028 4.876 4.740 0.180 0.000 0.257 478 N C -0.664 174.771 175.510 -0.125 0.000 1.281 478 N CA -0.256 52.706 53.050 -0.147 0.000 0.942 478 N CB 0.359 38.799 38.487 -0.078 0.000 1.199 478 N HN 0.415 nan 8.380 nan 0.000 0.532 479 D N -1.835 118.529 120.400 -0.060 0.000 2.652 479 D HA 0.223 4.971 4.640 0.180 0.000 0.247 479 D C 0.321 176.602 176.300 -0.033 0.000 1.232 479 D CA 0.577 54.554 54.000 -0.038 0.000 0.863 479 D CB -0.508 40.289 40.800 -0.005 0.000 1.023 479 D HN 0.717 nan 8.370 nan 0.000 0.474 480 K N -1.063 119.308 120.400 -0.049 0.000 2.614 480 K HA 0.507 4.935 4.320 0.180 0.000 0.198 480 K C 1.255 177.833 176.600 -0.036 0.000 1.338 480 K CA 0.058 56.328 56.287 -0.030 0.000 1.066 480 K CB -0.291 32.199 32.500 -0.016 0.000 1.119 480 K HN 0.184 nan 8.250 nan 0.000 0.609 481 G N 0.850 109.600 108.800 -0.084 0.000 2.157 481 G HA2 -0.225 3.844 3.960 0.180 0.000 0.248 481 G HA3 -0.225 3.844 3.960 0.180 0.000 0.248 481 G C -0.180 174.665 174.900 -0.091 0.000 0.979 481 G CA 0.300 45.347 45.100 -0.089 0.000 0.650 481 G HN 0.596 nan 8.290 nan 0.000 0.529 482 E N -0.425 119.714 120.200 -0.102 0.000 2.229 482 E HA 0.441 4.899 4.350 0.180 0.000 0.283 482 E C -0.082 176.458 176.600 -0.099 0.000 1.030 482 E CA -0.714 55.675 56.400 -0.018 0.000 0.836 482 E CB 0.709 30.413 29.700 0.006 0.000 1.068 482 E HN 0.392 nan 8.360 nan 0.000 0.401 483 W N 2.644 123.953 121.300 0.014 0.000 2.332 483 W HA 0.185 4.939 4.660 0.157 0.000 0.351 483 W C 0.659 177.187 176.519 0.016 0.000 1.195 483 W CA -0.172 57.183 57.345 0.015 0.000 1.334 483 W CB 0.656 30.119 29.460 0.005 0.000 1.206 483 W HN 0.561 nan 8.180 nan 0.000 0.637 484 N N -0.153 118.726 118.700 0.298 0.000 3.167 484 N HA 0.758 5.606 4.740 0.180 0.000 0.323 484 N C 0.295 175.912 175.510 0.179 0.000 1.478 484 N CA -0.130 53.028 53.050 0.180 0.000 0.753 484 N CB 0.112 38.667 38.487 0.113 0.000 1.721 484 N HN 0.757 nan 8.380 nan 0.000 0.618 485 G N -0.405 108.456 108.800 0.103 0.000 2.601 485 G HA2 -0.313 3.755 3.960 0.180 0.000 0.261 485 G HA3 -0.313 3.755 3.960 0.180 0.000 0.261 485 G C 0.650 175.559 174.900 0.016 0.000 1.289 485 G CA 0.548 45.684 45.100 0.059 0.000 0.920 485 G HN 0.680 nan 8.290 nan 0.000 0.571 486 M N -0.492 119.092 119.600 -0.027 0.000 2.213 486 M HA -0.099 4.489 4.480 0.180 0.000 0.263 486 M C 2.772 179.023 176.300 -0.082 0.000 1.062 486 M CA 1.939 57.195 55.300 -0.073 0.000 1.105 486 M CB -0.490 32.047 32.600 -0.105 0.000 1.385 486 M HN 0.382 nan 8.290 nan 0.000 0.417 487 V N 0.652 120.538 119.914 -0.047 0.000 2.295 487 V HA -0.303 3.925 4.120 0.180 0.000 0.246 487 V C 2.331 178.323 176.094 -0.171 0.000 1.049 487 V CA 2.023 64.218 62.300 -0.175 0.000 1.024 487 V CB -0.813 30.876 31.823 -0.224 0.000 0.648 487 V HN 0.496 nan 8.190 nan 0.000 0.447 488 K N -0.142 120.252 120.400 -0.010 0.000 2.097 488 K HA -0.220 4.208 4.320 0.180 0.000 0.206 488 K C 2.132 178.711 176.600 -0.035 0.000 1.049 488 K CA 1.515 57.813 56.287 0.019 0.000 0.933 488 K CB -0.105 32.461 32.500 0.110 0.000 0.717 488 K HN 0.395 nan 8.250 nan 0.000 0.442 489 E N 0.963 121.134 120.200 -0.050 0.000 2.118 489 E HA -0.197 4.262 4.350 0.180 0.000 0.195 489 E C 2.096 178.630 176.600 -0.111 0.000 0.992 489 E CA 1.096 57.457 56.400 -0.065 0.000 0.804 489 E CB -0.179 29.477 29.700 -0.074 0.000 0.741 489 E HN 0.412 nan 8.360 nan 0.000 0.458 490 L N 0.181 121.303 121.223 -0.169 0.000 2.044 490 L HA -0.078 4.370 4.340 0.180 0.000 0.205 490 L C 2.593 179.308 176.870 -0.257 0.000 1.075 490 L CA 0.671 55.361 54.840 -0.249 0.000 0.747 490 L CB -0.417 41.463 42.059 -0.298 0.000 0.903 490 L HN 0.054 nan 8.230 nan 0.000 0.435 491 I N 0.304 120.751 120.570 -0.205 0.000 2.194 491 I HA -0.316 3.962 4.170 0.180 0.000 0.246 491 I C 1.365 177.494 176.117 0.020 0.000 1.093 491 I CA 1.350 62.574 61.300 -0.126 0.000 1.355 491 I CB -0.356 37.559 38.000 -0.141 0.000 1.046 491 I HN 0.279 nan 8.210 nan 0.000 0.413 492 D N -0.583 119.826 120.400 0.016 0.000 2.328 492 D HA -0.012 4.736 4.640 0.180 0.000 0.226 492 D C 0.303 176.693 176.300 0.150 0.000 1.066 492 D CA 0.313 54.360 54.000 0.078 0.000 0.861 492 D CB -0.289 40.536 40.800 0.041 0.000 0.912 492 D HN 0.312 nan 8.370 nan 0.000 0.521 493 H N -0.116 118.921 119.070 -0.055 0.000 2.713 493 H HA -0.163 4.503 4.556 0.182 0.000 0.311 493 H C 0.916 176.218 175.328 -0.042 0.000 1.175 493 H CA 0.239 56.257 56.048 -0.050 0.000 1.143 493 H CB -0.373 29.366 29.762 -0.037 0.000 1.434 493 H HN 0.187 nan 8.280 nan 0.000 0.418 494 R N -0.404 120.103 120.500 0.012 0.000 2.210 494 R HA 0.351 4.800 4.340 0.180 0.000 0.203 494 R C 1.076 177.355 176.300 -0.034 0.000 1.010 494 R CA 0.944 57.042 56.100 -0.003 0.000 1.008 494 R CB 0.755 31.049 30.300 -0.011 0.000 0.923 494 R HN 0.332 nan 8.270 nan 0.000 0.469 495 A N 0.267 123.040 122.820 -0.078 0.000 2.498 495 A HA 0.429 4.857 4.320 0.180 0.000 0.298 495 A C -0.192 177.301 177.584 -0.152 0.000 1.075 495 A CA -0.722 51.252 52.037 -0.106 0.000 0.714 495 A CB 1.607 20.537 19.000 -0.117 0.000 1.299 495 A HN -0.079 nan 8.150 nan 0.000 0.407 496 D N -0.270 120.027 120.400 -0.171 0.000 2.183 496 D HA 0.130 4.878 4.640 0.180 0.000 0.205 496 D C -0.188 175.962 176.300 -0.251 0.000 0.962 496 D CA 1.552 55.417 54.000 -0.225 0.000 0.849 496 D CB 0.078 40.682 40.800 -0.327 0.000 0.978 496 D HN 0.352 nan 8.370 nan 0.000 0.488 497 L N -0.907 120.173 121.223 -0.238 0.000 2.424 497 L HA 0.585 5.033 4.340 0.180 0.000 0.258 497 L C -0.701 176.067 176.870 -0.169 0.000 0.995 497 L CA -1.530 53.186 54.840 -0.208 0.000 0.821 497 L CB 1.705 43.630 42.059 -0.225 0.000 1.383 497 L HN -0.263 nan 8.230 nan 0.000 0.410 498 A N 1.313 124.047 122.820 -0.143 0.000 2.267 498 A HA 0.818 5.246 4.320 0.180 0.000 0.315 498 A C -0.862 176.681 177.584 -0.069 0.000 1.297 498 A CA -0.562 51.404 52.037 -0.119 0.000 0.865 498 A CB 0.874 19.804 19.000 -0.118 0.000 1.165 498 A HN 0.486 nan 8.150 nan 0.000 0.513 499 V N 2.151 122.007 119.914 -0.096 0.000 2.326 499 V HA 0.780 5.009 4.120 0.180 0.000 0.281 499 V C 0.288 176.329 176.094 -0.089 0.000 1.015 499 V CA 0.451 62.704 62.300 -0.079 0.000 0.823 499 V CB 0.353 32.085 31.823 -0.152 0.000 1.009 499 V HN 1.453 nan 8.190 nan 0.000 0.436 500 A N 6.410 129.222 122.820 -0.014 0.000 2.544 500 A HA 0.814 5.243 4.320 0.180 0.000 0.291 500 A C -3.099 174.406 177.584 -0.131 0.000 1.055 500 A CA -0.992 50.990 52.037 -0.092 0.000 0.651 500 A CB 1.530 20.452 19.000 -0.130 0.000 1.296 500 A HN 0.434 nan 8.150 nan 0.000 0.431 501 P HA 0.292 nan 4.420 nan 0.000 0.241 501 P C -0.841 175.978 177.300 -0.803 0.000 1.760 501 P CA 0.273 62.583 63.100 -1.316 0.000 1.081 501 P CB -0.344 30.240 31.700 -1.860 0.000 1.975 502 L N 2.908 123.956 121.223 -0.291 0.000 2.262 502 L HA 0.334 4.782 4.340 0.180 0.000 0.288 502 L C 0.036 177.008 176.870 0.170 0.000 1.035 502 L CA 0.019 54.913 54.840 0.090 0.000 0.820 502 L CB 0.882 43.080 42.059 0.231 0.000 1.204 502 L HN -0.012 nan 8.230 nan 0.000 0.424 503 T N 6.321 120.970 114.554 0.158 0.000 2.834 503 T HA 0.329 4.787 4.350 0.180 0.000 0.298 503 T C 0.515 175.087 174.700 -0.213 0.000 0.966 503 T CA 0.075 62.213 62.100 0.064 0.000 1.141 503 T CB 0.030 68.923 68.868 0.042 0.000 0.905 503 T HN 0.397 nan 8.240 nan 0.000 0.535 504 I N 4.627 124.861 120.570 -0.559 0.000 2.421 504 I HA 0.208 4.487 4.170 0.180 0.000 0.291 504 I C 1.087 176.923 176.117 -0.468 0.000 1.089 504 I CA -0.069 60.565 61.300 -1.111 0.000 1.354 504 I CB 0.064 37.528 38.000 -0.894 0.000 1.413 504 I HN 0.699 nan 8.210 nan 0.000 0.513 505 T N 1.916 116.316 114.554 -0.257 0.000 2.906 505 T HA 0.246 4.705 4.350 0.180 0.000 0.295 505 T C 0.633 175.403 174.700 0.116 0.000 1.061 505 T CA -0.700 61.403 62.100 0.005 0.000 1.000 505 T CB 1.389 70.316 68.868 0.100 0.000 1.103 505 T HN 0.501 nan 8.240 nan 0.000 0.486 506 Y N 2.596 122.914 120.300 0.030 0.000 2.081 506 Y HA -0.155 4.386 4.550 -0.015 0.000 0.280 506 Y C 2.012 177.977 175.900 0.108 0.000 1.163 506 Y CA 2.152 60.285 58.100 0.054 0.000 1.135 506 Y CB -0.843 37.634 38.460 0.028 0.000 0.970 506 Y HN 0.456 nan 8.280 nan 0.000 0.498 507 V N 0.921 120.874 119.914 0.066 0.000 2.407 507 V HA -0.285 3.943 4.120 0.180 0.000 0.248 507 V C 2.380 178.555 176.094 0.136 0.000 1.055 507 V CA 2.326 64.659 62.300 0.055 0.000 1.049 507 V CB -0.669 31.314 31.823 0.268 0.000 0.662 507 V HN 0.358 nan 8.190 nan 0.000 0.455 508 R N -0.061 120.542 120.500 0.171 0.000 2.090 508 R HA -0.120 4.329 4.340 0.180 0.000 0.228 508 R C 2.348 178.652 176.300 0.008 0.000 1.110 508 R CA 1.184 57.300 56.100 0.028 0.000 0.973 508 R CB -0.250 30.196 30.300 0.243 0.000 0.869 508 R HN 0.434 nan 8.270 nan 0.000 0.440 509 E N 1.378 121.669 120.200 0.151 0.000 2.204 509 E HA -0.150 4.308 4.350 0.180 0.000 0.195 509 E C 1.248 177.821 176.600 -0.045 0.000 0.990 509 E CA 1.344 57.819 56.400 0.125 0.000 0.821 509 E CB 0.107 29.898 29.700 0.152 0.000 0.750 509 E HN 0.140 nan 8.360 nan 0.000 0.477 510 K N -0.569 119.755 120.400 -0.127 0.000 2.283 510 K HA -0.059 4.369 4.320 0.180 0.000 0.202 510 K C 1.733 178.262 176.600 -0.118 0.000 1.048 510 K CA 1.336 57.542 56.287 -0.136 0.000 0.948 510 K CB 0.279 32.667 32.500 -0.187 0.000 0.742 510 K HN 0.251 nan 8.250 nan 0.000 0.458 511 V N -1.933 117.869 119.914 -0.187 0.000 3.612 511 V HA 0.263 4.492 4.120 0.180 0.000 0.268 511 V C 0.657 176.567 176.094 -0.307 0.000 1.365 511 V CA -0.388 61.760 62.300 -0.253 0.000 1.044 511 V CB -0.321 31.265 31.823 -0.395 0.000 0.820 511 V HN 0.151 nan 8.190 nan 0.000 0.444 512 I N -2.794 117.572 120.570 -0.339 0.000 3.239 512 I HA 0.757 5.036 4.170 0.180 0.000 0.314 512 I C -1.500 174.434 176.117 -0.305 0.000 1.126 512 I CA -0.840 60.235 61.300 -0.375 0.000 0.973 512 I CB 2.115 39.784 38.000 -0.551 0.000 1.252 512 I HN -0.214 nan 8.210 nan 0.000 0.463 513 D N 1.829 122.057 120.400 -0.287 0.000 2.168 513 D HA 0.510 5.258 4.640 0.180 0.000 0.246 513 D C -1.246 174.912 176.300 -0.237 0.000 1.050 513 D CA 0.236 54.136 54.000 -0.167 0.000 0.857 513 D CB 1.726 42.475 40.800 -0.085 0.000 1.169 513 D HN 0.277 nan 8.370 nan 0.000 0.453 514 F N 0.647 120.579 119.950 -0.031 0.000 2.458 514 F HA 0.235 4.881 4.527 0.198 0.000 0.330 514 F C 1.304 177.115 175.800 0.019 0.000 1.082 514 F CA -0.787 57.209 58.000 -0.006 0.000 0.995 514 F CB 1.337 40.333 39.000 -0.007 0.000 1.170 514 F HN 0.144 nan 8.300 nan 0.000 0.478 515 S N 2.496 118.356 115.700 0.268 0.000 2.596 515 S HA 0.248 4.826 4.470 0.180 0.000 0.260 515 S C 0.044 174.750 174.600 0.177 0.000 1.336 515 S CA -1.005 57.315 58.200 0.199 0.000 0.993 515 S CB 0.443 63.769 63.200 0.209 0.000 0.923 515 S HN 0.444 nan 8.310 nan 0.000 0.567 516 K N 1.692 122.170 120.400 0.130 0.000 2.440 516 K HA 0.183 4.611 4.320 0.180 0.000 0.270 516 K C -2.291 174.366 176.600 0.096 0.000 0.980 516 K CA -1.249 55.090 56.287 0.088 0.000 0.953 516 K CB -0.445 32.102 32.500 0.077 0.000 0.925 516 K HN 0.554 nan 8.250 nan 0.000 0.497 517 P HA 0.016 nan 4.420 nan 0.000 0.271 517 P C -0.026 177.310 177.300 0.060 0.000 1.216 517 P CA 0.064 63.127 63.100 -0.061 0.000 0.776 517 P CB 0.128 31.743 31.700 -0.142 0.000 0.881 518 F N 0.293 120.311 119.950 0.114 0.000 2.678 518 F HA 0.558 5.201 4.527 0.194 0.000 0.305 518 F C 0.482 176.373 175.800 0.152 0.000 1.090 518 F CA -0.455 57.639 58.000 0.157 0.000 1.272 518 F CB 0.407 39.545 39.000 0.231 0.000 1.060 518 F HN 0.107 nan 8.300 nan 0.000 0.576 519 M N 1.329 120.850 119.600 -0.131 0.000 2.523 519 M HA 0.376 4.964 4.480 0.180 0.000 0.287 519 M C -1.534 174.563 176.300 -0.338 0.000 1.160 519 M CA -0.360 54.860 55.300 -0.134 0.000 0.902 519 M CB 2.246 34.830 32.600 -0.027 0.000 1.752 519 M HN 0.155 nan 8.290 nan 0.000 0.504 520 T N 2.432 116.810 114.554 -0.293 0.000 2.924 520 T HA 0.938 5.396 4.350 0.180 0.000 0.291 520 T C -0.861 173.624 174.700 -0.358 0.000 1.045 520 T CA -0.751 61.142 62.100 -0.345 0.000 1.015 520 T CB 1.796 70.529 68.868 -0.225 0.000 1.103 520 T HN 0.854 nan 8.240 nan 0.000 0.496 521 L N -2.155 118.848 121.223 -0.367 0.000 3.041 521 L HA 0.968 5.416 4.340 0.180 0.000 0.278 521 L C -0.656 176.058 176.870 -0.260 0.000 1.051 521 L CA -0.887 53.770 54.840 -0.306 0.000 0.957 521 L CB 1.003 42.829 42.059 -0.389 0.000 1.538 521 L HN 1.202 nan 8.230 nan 0.000 0.393 522 G N -0.074 108.603 108.800 -0.205 0.000 2.690 522 G HA2 0.647 4.715 3.960 0.180 0.000 0.293 522 G HA3 0.647 4.715 3.960 0.180 0.000 0.293 522 G C -1.202 173.577 174.900 -0.202 0.000 1.399 522 G CA -0.818 44.153 45.100 -0.216 0.000 0.890 522 G HN 0.616 nan 8.290 nan 0.000 0.485 523 I N 1.360 121.759 120.570 -0.286 0.000 2.618 523 I HA 0.338 4.616 4.170 0.180 0.000 0.284 523 I C 0.880 176.883 176.117 -0.190 0.000 1.146 523 I CA 0.630 61.770 61.300 -0.267 0.000 1.425 523 I CB 1.293 39.004 38.000 -0.482 0.000 1.383 523 I HN 0.438 nan 8.210 nan 0.000 0.562 524 S N 5.905 121.548 115.700 -0.095 0.000 2.903 524 S HA 0.697 5.275 4.470 0.180 0.000 0.314 524 S C -0.883 173.707 174.600 -0.017 0.000 1.177 524 S CA -0.683 57.484 58.200 -0.054 0.000 0.859 524 S CB 1.130 64.312 63.200 -0.031 0.000 1.265 524 S HN 0.387 nan 8.310 nan 0.000 0.584 525 I N 2.153 122.721 120.570 -0.003 0.000 2.433 525 I HA 0.492 4.770 4.170 0.180 0.000 0.292 525 I C -1.153 174.991 176.117 0.045 0.000 1.001 525 I CA -0.705 60.596 61.300 0.002 0.000 1.119 525 I CB 1.809 39.790 38.000 -0.033 0.000 1.289 525 I HN 0.410 nan 8.210 nan 0.000 0.438 526 L N 7.781 129.047 121.223 0.072 0.000 2.296 526 L HA 0.567 5.015 4.340 0.180 0.000 0.286 526 L C -1.347 175.642 176.870 0.197 0.000 1.023 526 L CA 0.032 54.941 54.840 0.115 0.000 0.812 526 L CB 0.910 43.039 42.059 0.118 0.000 1.223 526 L HN 0.493 nan 8.230 nan 0.000 0.421 527 Y N 3.718 124.029 120.300 0.018 0.000 2.728 527 Y HA 0.583 5.241 4.550 0.180 0.000 0.330 527 Y C -0.340 175.579 175.900 0.033 0.000 1.234 527 Y CA -1.288 56.825 58.100 0.021 0.000 1.070 527 Y CB 1.404 39.863 38.460 -0.001 0.000 1.300 527 Y HN 0.597 nan 8.280 nan 0.000 0.467 528 R N 1.664 121.628 120.500 -0.894 0.000 2.652 528 R HA 0.352 4.800 4.340 0.180 0.000 0.271 528 R C -0.493 175.638 176.300 -0.282 0.000 1.129 528 R CA -0.712 55.057 56.100 -0.552 0.000 1.200 528 R CB 0.563 30.483 30.300 -0.632 0.000 1.146 528 R HN 0.551 nan 8.270 nan 0.000 0.581 653 I N 1.785 122.358 120.570 0.005 0.000 2.598 653 I HA 0.066 4.344 4.170 0.180 0.000 0.284 653 I C 0.923 177.035 176.117 -0.008 0.000 1.140 653 I CA 0.714 61.999 61.300 -0.025 0.000 1.420 653 I CB 0.735 38.691 38.000 -0.073 0.000 1.387 653 I HN -0.028 nan 8.210 nan 0.000 0.553 654 D N 3.220 123.610 120.400 -0.017 0.000 2.525 654 D HA 0.113 4.861 4.640 0.180 0.000 0.231 654 D C -0.210 176.084 176.300 -0.011 0.000 1.216 654 D CA 0.121 54.117 54.000 -0.006 0.000 0.813 654 D CB 0.659 41.458 40.800 -0.002 0.000 1.108 654 D HN 0.595 nan 8.370 nan 0.000 0.524 655 S N -1.892 113.793 115.700 -0.025 0.000 2.611 655 S HA 0.604 5.183 4.470 0.180 0.000 0.268 655 S C 0.926 175.504 174.600 -0.037 0.000 1.156 655 S CA -0.304 57.886 58.200 -0.017 0.000 0.817 655 S CB 0.838 64.035 63.200 -0.005 0.000 1.122 655 S HN -0.064 nan 8.310 nan 0.000 0.466 656 A N 0.891 123.715 122.820 0.006 0.000 1.933 656 A HA -0.043 4.386 4.320 0.180 0.000 0.218 656 A C 1.616 179.186 177.584 -0.024 0.000 1.175 656 A CA 2.155 54.198 52.037 0.011 0.000 0.628 656 A CB -1.312 17.826 19.000 0.229 0.000 0.814 656 A HN 0.834 nan 8.150 nan 0.000 0.444 657 D N 0.393 120.792 120.400 -0.002 0.000 2.106 657 D HA -0.152 4.596 4.640 0.180 0.000 0.191 657 D C 1.440 177.703 176.300 -0.062 0.000 0.997 657 D CA 1.621 55.600 54.000 -0.035 0.000 0.834 657 D CB -0.411 40.370 40.800 -0.032 0.000 0.956 657 D HN 0.392 nan 8.370 nan 0.000 0.448 658 D N -0.157 120.204 120.400 -0.063 0.000 2.104 658 D HA -0.127 4.621 4.640 0.180 0.000 0.194 658 D C 2.137 178.365 176.300 -0.120 0.000 0.994 658 D CA 0.352 54.308 54.000 -0.074 0.000 0.830 658 D CB -0.426 40.337 40.800 -0.062 0.000 0.959 658 D HN 0.126 nan 8.370 nan 0.000 0.452 659 L N 0.753 121.869 121.223 -0.179 0.000 2.046 659 L HA -0.072 4.376 4.340 0.180 0.000 0.208 659 L C 2.060 178.724 176.870 -0.342 0.000 1.077 659 L CA 1.780 56.441 54.840 -0.298 0.000 0.747 659 L CB -0.670 41.133 42.059 -0.428 0.000 0.896 659 L HN -0.017 nan 8.230 nan 0.000 0.432 660 A N -0.986 121.656 122.820 -0.296 0.000 1.969 660 A HA -0.202 4.226 4.320 0.180 0.000 0.218 660 A C 2.445 179.976 177.584 -0.088 0.000 1.169 660 A CA 1.711 53.631 52.037 -0.196 0.000 0.635 660 A CB -0.504 18.442 19.000 -0.089 0.000 0.810 660 A HN 0.491 nan 8.150 nan 0.000 0.445 661 K N -0.050 120.302 120.400 -0.080 0.000 2.076 661 K HA -0.100 4.328 4.320 0.180 0.000 0.204 661 K C 0.918 177.493 176.600 -0.042 0.000 1.051 661 K CA 0.912 57.172 56.287 -0.045 0.000 0.949 661 K CB -0.145 32.331 32.500 -0.040 0.000 0.726 661 K HN 0.716 nan 8.250 nan 0.000 0.443 662 Q N 0.031 119.795 119.800 -0.061 0.000 2.443 662 Q HA 0.033 4.481 4.340 0.180 0.000 0.232 662 Q C 0.118 176.093 176.000 -0.042 0.000 1.026 662 Q CA 0.480 56.255 55.803 -0.047 0.000 0.924 662 Q CB 0.824 29.527 28.738 -0.058 0.000 1.256 662 Q HN 0.117 nan 8.270 nan 0.000 0.519 663 T N -3.296 111.248 114.554 -0.016 0.000 3.231 663 T HA 0.358 4.816 4.350 0.180 0.000 0.292 663 T C 0.384 175.099 174.700 0.024 0.000 1.001 663 T CA -0.502 61.604 62.100 0.010 0.000 0.920 663 T CB 0.085 68.972 68.868 0.031 0.000 1.140 663 T HN 0.579 nan 8.240 nan 0.000 0.525 664 K N 1.264 121.668 120.400 0.007 0.000 2.168 664 K HA 0.378 4.806 4.320 0.180 0.000 0.201 664 K C 0.903 177.522 176.600 0.032 0.000 1.049 664 K CA 0.431 56.732 56.287 0.023 0.000 0.974 664 K CB 0.272 32.783 32.500 0.019 0.000 0.792 664 K HN 0.592 nan 8.250 nan 0.000 0.463 665 I N -0.626 119.938 120.570 -0.009 0.000 2.493 665 I HA 0.352 4.630 4.170 0.180 0.000 0.298 665 I C -0.436 175.689 176.117 0.014 0.000 0.998 665 I CA -0.929 60.364 61.300 -0.012 0.000 1.137 665 I CB 1.964 39.864 38.000 -0.168 0.000 1.310 665 I HN -0.056 nan 8.210 nan 0.000 0.445 666 E N 4.266 124.530 120.200 0.108 0.000 2.371 666 E HA 0.452 4.911 4.350 0.180 0.000 0.257 666 E C -1.569 175.047 176.600 0.027 0.000 1.134 666 E CA -0.340 56.167 56.400 0.178 0.000 0.919 666 E CB 0.929 30.830 29.700 0.335 0.000 1.025 666 E HN 0.659 nan 8.360 nan 0.000 0.438 667 Y N -0.823 119.486 120.300 0.015 0.000 2.656 667 Y HA 0.771 5.428 4.550 0.179 0.000 0.334 667 Y C -0.190 175.652 175.900 -0.098 0.000 1.179 667 Y CA -0.497 57.359 58.100 -0.407 0.000 1.050 667 Y CB 1.187 39.403 38.460 -0.406 0.000 1.308 667 Y HN 0.644 nan 8.280 nan 0.000 0.456 668 G N -0.003 108.788 108.800 -0.014 0.000 2.435 668 G HA2 0.743 4.812 3.960 0.180 0.000 0.296 668 G HA3 0.743 4.812 3.960 0.180 0.000 0.296 668 G C -1.977 173.029 174.900 0.176 0.000 1.240 668 G CA -0.302 44.915 45.100 0.195 0.000 0.872 668 G HN 1.567 nan 8.290 nan 0.000 0.480 669 A N -1.519 121.451 122.820 0.251 0.000 2.602 669 A HA 0.763 5.191 4.320 0.180 0.000 0.290 669 A C -0.809 176.913 177.584 0.230 0.000 1.114 669 A CA -0.355 51.818 52.037 0.226 0.000 0.683 669 A CB 1.103 20.246 19.000 0.239 0.000 1.281 669 A HN 1.640 nan 8.150 nan 0.000 0.416 670 V N 1.881 121.910 119.914 0.192 0.000 2.585 670 V HA 0.131 4.359 4.120 0.180 0.000 0.296 670 V C 1.159 177.361 176.094 0.181 0.000 1.035 670 V CA 0.188 62.592 62.300 0.173 0.000 1.084 670 V CB 0.497 32.410 31.823 0.151 0.000 0.953 670 V HN 0.843 nan 8.190 nan 0.000 0.483 671 R N 4.259 124.862 120.500 0.170 0.000 2.522 671 R HA 0.039 4.487 4.340 0.180 0.000 0.284 671 R C 0.128 176.530 176.300 0.170 0.000 1.032 671 R CA 0.120 56.322 56.100 0.169 0.000 1.049 671 R CB -0.038 30.342 30.300 0.133 0.000 0.956 671 R HN 0.887 nan 8.270 nan 0.000 0.422 672 D N 1.280 121.780 120.400 0.168 0.000 2.907 672 D HA -0.138 4.610 4.640 0.180 0.000 0.226 672 D C -0.138 176.278 176.300 0.193 0.000 1.141 672 D CA 1.586 55.680 54.000 0.156 0.000 0.779 672 D CB -1.203 39.680 40.800 0.139 0.000 1.095 672 D HN 0.771 nan 8.370 nan 0.000 0.430 673 G N -0.886 108.015 108.800 0.168 0.000 2.820 673 G HA2 0.500 4.568 3.960 0.180 0.000 0.291 673 G HA3 0.500 4.568 3.960 0.180 0.000 0.291 673 G C 1.061 176.019 174.900 0.097 0.000 1.323 673 G CA 0.165 45.336 45.100 0.118 0.000 1.055 673 G HN 0.137 nan 8.290 nan 0.000 0.520 674 S N -1.425 114.304 115.700 0.048 0.000 2.428 674 S HA -0.093 4.485 4.470 0.180 0.000 0.230 674 S C 2.008 176.656 174.600 0.080 0.000 1.014 674 S CA 1.897 60.139 58.200 0.070 0.000 0.957 674 S CB -0.404 62.822 63.200 0.045 0.000 0.784 674 S HN 0.431 nan 8.310 nan 0.000 0.499 675 T N 2.532 117.128 114.554 0.070 0.000 2.737 675 T HA 0.031 4.489 4.350 0.180 0.000 0.265 675 T C 1.718 176.612 174.700 0.323 0.000 1.038 675 T CA 1.460 63.648 62.100 0.147 0.000 1.144 675 T CB -0.413 68.529 68.868 0.122 0.000 0.866 675 T HN 0.414 nan 8.240 nan 0.000 0.434 676 M N 0.996 120.752 119.600 0.259 0.000 2.080 676 M HA -0.174 4.414 4.480 0.180 0.000 0.260 676 M C 2.135 178.468 176.300 0.054 0.000 1.068 676 M CA 1.706 57.169 55.300 0.273 0.000 1.109 676 M CB -0.542 32.201 32.600 0.239 0.000 1.342 676 M HN 0.195 nan 8.290 nan 0.000 0.405 677 T N 0.422 114.986 114.554 0.017 0.000 2.867 677 T HA -0.158 4.300 4.350 0.180 0.000 0.268 677 T C 1.297 175.926 174.700 -0.119 0.000 1.057 677 T CA 1.468 63.507 62.100 -0.102 0.000 1.136 677 T CB -0.563 68.299 68.868 -0.009 0.000 0.874 677 T HN 0.516 nan 8.240 nan 0.000 0.466 678 F N 1.287 121.137 119.950 -0.167 0.000 2.095 678 F HA -0.138 4.484 4.527 0.159 0.000 0.298 678 F C 1.664 177.233 175.800 -0.386 0.000 1.104 678 F CA 1.371 59.195 58.000 -0.294 0.000 1.232 678 F CB -0.462 38.298 39.000 -0.401 0.000 0.987 678 F HN 0.099 nan 8.300 nan 0.000 0.475 679 F N 0.784 120.714 119.950 -0.033 0.000 2.146 679 F HA -0.084 4.558 4.527 0.191 0.000 0.298 679 F C 2.517 178.042 175.800 -0.458 0.000 1.096 679 F CA 1.772 59.727 58.000 -0.076 0.000 1.275 679 F CB -0.890 38.289 39.000 0.297 0.000 1.008 679 F HN -0.110 nan 8.300 nan 0.000 0.480 680 K N 0.246 120.122 120.400 -0.874 0.000 2.152 680 K HA -0.171 4.257 4.320 0.180 0.000 0.206 680 K C 1.560 177.770 176.600 -0.651 0.000 1.048 680 K CA 1.232 56.611 56.287 -1.513 0.000 0.933 680 K CB 0.109 31.773 32.500 -1.393 0.000 0.721 680 K HN -0.033 nan 8.250 nan 0.000 0.447 681 K N 0.299 120.431 120.400 -0.446 0.000 2.367 681 K HA 0.099 4.527 4.320 0.180 0.000 0.194 681 K C 0.469 176.897 176.600 -0.287 0.000 1.027 681 K CA 0.059 56.169 56.287 -0.294 0.000 1.075 681 K CB 0.613 32.975 32.500 -0.230 0.000 0.845 681 K HN -0.015 nan 8.250 nan 0.000 0.529 682 S N 1.241 116.724 115.700 -0.361 0.000 2.562 682 S HA 0.080 4.659 4.470 0.180 0.000 0.281 682 S C 0.671 175.188 174.600 -0.138 0.000 1.333 682 S CA 0.073 58.073 58.200 -0.333 0.000 1.052 682 S CB 0.546 63.536 63.200 -0.349 0.000 0.884 682 S HN 0.131 nan 8.310 nan 0.000 0.506 683 K N 3.163 123.491 120.400 -0.121 0.000 2.399 683 K HA 0.285 4.713 4.320 0.180 0.000 0.204 683 K C -0.382 176.185 176.600 -0.055 0.000 1.023 683 K CA -0.211 56.037 56.287 -0.066 0.000 1.127 683 K CB 0.332 32.791 32.500 -0.068 0.000 0.856 683 K HN 0.494 nan 8.250 nan 0.000 0.514 684 I N 1.419 121.952 120.570 -0.061 0.000 2.371 684 I HA 0.030 4.308 4.170 0.180 0.000 0.290 684 I C 1.412 177.464 176.117 -0.109 0.000 1.028 684 I CA 0.410 61.642 61.300 -0.115 0.000 1.345 684 I CB 1.459 39.338 38.000 -0.201 0.000 1.407 684 I HN 0.054 nan 8.210 nan 0.000 0.501 685 S N 4.004 119.640 115.700 -0.106 0.000 2.359 685 S HA -0.192 4.386 4.470 0.180 0.000 0.223 685 S C 1.897 176.474 174.600 -0.038 0.000 1.039 685 S CA 2.106 60.275 58.200 -0.051 0.000 1.042 685 S CB -0.149 63.020 63.200 -0.051 0.000 0.915 685 S HN 0.783 nan 8.310 nan 0.000 0.439 686 T N 1.126 115.590 114.554 -0.150 0.000 2.720 686 T HA -0.122 4.336 4.350 0.180 0.000 0.268 686 T C 1.518 176.295 174.700 0.129 0.000 1.037 686 T CA 1.562 63.605 62.100 -0.096 0.000 1.144 686 T CB -0.443 68.279 68.868 -0.242 0.000 0.864 686 T HN 0.436 nan 8.240 nan 0.000 0.444 687 Y N 1.473 121.889 120.300 0.192 0.000 2.337 687 Y HA 0.120 4.778 4.550 0.181 0.000 0.293 687 Y C 2.364 178.487 175.900 0.371 0.000 1.123 687 Y CA -0.322 57.993 58.100 0.359 0.000 1.201 687 Y CB -0.792 37.776 38.460 0.181 0.000 1.011 687 Y HN 0.374 nan 8.280 nan 0.000 0.545 688 E N 0.543 120.942 120.200 0.331 0.000 2.077 688 E HA -0.228 4.230 4.350 0.180 0.000 0.193 688 E C 2.122 178.912 176.600 0.318 0.000 0.989 688 E CA 1.323 57.901 56.400 0.298 0.000 0.800 688 E CB -0.112 29.687 29.700 0.166 0.000 0.746 688 E HN 0.375 nan 8.360 nan 0.000 0.452 689 K N 0.819 121.367 120.400 0.246 0.000 2.026 689 K HA -0.162 4.266 4.320 0.180 0.000 0.208 689 K C 2.161 178.944 176.600 0.306 0.000 1.048 689 K CA 1.366 57.786 56.287 0.222 0.000 0.929 689 K CB -0.028 32.564 32.500 0.154 0.000 0.713 689 K HN 0.055 nan 8.250 nan 0.000 0.439 690 M N -0.259 119.566 119.600 0.374 0.000 2.108 690 M HA -0.216 4.372 4.480 0.180 0.000 0.261 690 M C 2.105 178.673 176.300 0.446 0.000 1.066 690 M CA 1.710 57.272 55.300 0.437 0.000 1.107 690 M CB -0.489 32.288 32.600 0.295 0.000 1.356 690 M HN 0.437 nan 8.290 nan 0.000 0.406 691 W N 1.121 122.602 121.300 0.302 0.000 2.355 691 W HA -0.220 4.560 4.660 0.199 0.000 0.309 691 W C 2.250 178.871 176.519 0.171 0.000 1.206 691 W CA 1.574 59.062 57.345 0.239 0.000 1.284 691 W CB -0.155 29.460 29.460 0.258 0.000 1.145 691 W HN 0.239 nan 8.180 nan 0.000 0.502 692 A N 0.324 123.170 122.820 0.043 0.000 1.908 692 A HA -0.258 4.170 4.320 0.180 0.000 0.218 692 A C 1.835 179.330 177.584 -0.149 0.000 1.181 692 A CA 1.686 53.650 52.037 -0.122 0.000 0.627 692 A CB -1.544 17.479 19.000 0.038 0.000 0.818 692 A HN 0.469 nan 8.150 nan 0.000 0.445 693 F N 0.218 120.084 119.950 -0.140 0.000 2.075 693 F HA -0.188 4.446 4.527 0.178 0.000 0.297 693 F C 2.364 177.976 175.800 -0.314 0.000 1.113 693 F CA 2.222 60.102 58.000 -0.199 0.000 1.218 693 F CB -0.274 38.622 39.000 -0.174 0.000 0.984 693 F HN 0.154 nan 8.300 nan 0.000 0.472 694 M N -0.429 119.089 119.600 -0.137 0.000 2.108 694 M HA -0.243 4.345 4.480 0.180 0.000 0.261 694 M C 2.281 178.293 176.300 -0.480 0.000 1.066 694 M CA 1.945 57.087 55.300 -0.262 0.000 1.107 694 M CB -0.651 31.893 32.600 -0.094 0.000 1.356 694 M HN 0.092 nan 8.290 nan 0.000 0.406 695 S N 0.563 115.815 115.700 -0.746 0.000 2.368 695 S HA -0.122 4.456 4.470 0.180 0.000 0.225 695 S C 2.017 176.358 174.600 -0.432 0.000 1.030 695 S CA 1.725 59.496 58.200 -0.715 0.000 0.999 695 S CB -0.451 62.209 63.200 -0.901 0.000 0.844 695 S HN 0.650 nan 8.310 nan 0.000 0.459 696 S N 1.364 116.812 115.700 -0.421 0.000 2.447 696 S HA 0.020 4.598 4.470 0.180 0.000 0.233 696 S C 1.210 175.597 174.600 -0.355 0.000 1.006 696 S CA 0.502 58.497 58.200 -0.342 0.000 0.957 696 S CB -0.173 62.829 63.200 -0.330 0.000 0.773 696 S HN 0.423 nan 8.310 nan 0.000 0.507 697 R N 0.645 120.886 120.500 -0.431 0.000 2.700 697 R HA 0.185 4.633 4.340 0.180 0.000 0.399 697 R C 1.277 177.429 176.300 -0.246 0.000 1.115 697 R CA 0.239 56.120 56.100 -0.365 0.000 1.058 697 R CB 0.257 30.241 30.300 -0.527 0.000 1.389 697 R HN 0.579 nan 8.270 nan 0.000 0.582 698 Q N 1.228 120.898 119.800 -0.216 0.000 2.152 698 Q HA -0.284 4.164 4.340 0.180 0.000 0.206 698 Q C 1.931 177.880 176.000 -0.084 0.000 0.985 698 Q CA 1.891 57.608 55.803 -0.143 0.000 0.863 698 Q CB -0.317 28.345 28.738 -0.127 0.000 0.904 698 Q HN 0.290 nan 8.270 nan 0.000 0.422 699 Q N 0.782 120.529 119.800 -0.089 0.000 2.197 699 Q HA -0.180 4.268 4.340 0.180 0.000 0.207 699 Q C 1.451 177.413 176.000 -0.063 0.000 0.984 699 Q CA 2.461 58.226 55.803 -0.064 0.000 0.869 699 Q CB -0.756 27.942 28.738 -0.066 0.000 0.906 699 Q HN 0.701 nan 8.270 nan 0.000 0.426 700 T N -3.579 110.926 114.554 -0.082 0.000 2.987 700 T HA 0.512 4.970 4.350 0.180 0.000 0.248 700 T C 2.035 176.686 174.700 -0.082 0.000 0.997 700 T CA 0.417 62.461 62.100 -0.095 0.000 1.013 700 T CB -0.157 68.651 68.868 -0.099 0.000 1.077 700 T HN 0.308 nan 8.240 nan 0.000 0.483 701 A N 1.666 124.470 122.820 -0.026 0.000 1.930 701 A HA 0.372 4.800 4.320 0.180 0.000 0.217 701 A C 1.208 178.893 177.584 0.168 0.000 1.175 701 A CA 0.566 52.676 52.037 0.123 0.000 0.627 701 A CB -0.703 18.298 19.000 0.001 0.000 0.815 701 A HN 0.555 nan 8.150 nan 0.000 0.443 702 L N 1.989 123.259 121.223 0.079 0.000 2.270 702 L HA 0.326 4.774 4.340 0.180 0.000 0.286 702 L C -0.085 176.837 176.870 0.087 0.000 1.059 702 L CA -0.873 54.039 54.840 0.120 0.000 0.839 702 L CB 1.018 43.145 42.059 0.115 0.000 1.221 702 L HN 0.258 nan 8.230 nan 0.000 0.431 703 V N 0.771 120.750 119.914 0.108 0.000 2.904 703 V HA 0.335 4.563 4.120 0.180 0.000 0.305 703 V C 1.345 177.489 176.094 0.083 0.000 1.067 703 V CA -0.555 61.782 62.300 0.060 0.000 1.044 703 V CB 1.587 33.440 31.823 0.049 0.000 1.050 703 V HN 0.807 nan 8.190 nan 0.000 0.475 704 R N 1.972 122.509 120.500 0.061 0.000 2.096 704 R HA -0.052 4.396 4.340 0.180 0.000 0.235 704 R C 0.329 176.688 176.300 0.099 0.000 1.127 704 R CA 1.913 58.055 56.100 0.071 0.000 0.968 704 R CB 0.026 30.356 30.300 0.050 0.000 0.861 704 R HN 1.090 nan 8.270 nan 0.000 0.440 705 N N -3.663 115.100 118.700 0.104 0.000 3.179 705 N HA -0.048 4.800 4.740 0.180 0.000 0.250 705 N C 0.089 175.678 175.510 0.130 0.000 1.507 705 N CA -0.107 53.021 53.050 0.130 0.000 0.883 705 N CB 0.722 39.272 38.487 0.106 0.000 1.435 705 N HN -0.142 nan 8.380 nan 0.000 0.532 706 S N -1.605 114.183 115.700 0.146 0.000 2.399 706 S HA -0.178 4.400 4.470 0.180 0.000 0.231 706 S C 1.086 175.759 174.600 0.123 0.000 1.022 706 S CA 1.447 59.731 58.200 0.140 0.000 0.983 706 S CB -0.528 62.759 63.200 0.145 0.000 0.803 706 S HN 0.575 nan 8.310 nan 0.000 0.480 707 D N 1.714 122.176 120.400 0.105 0.000 2.104 707 D HA -0.113 4.635 4.640 0.180 0.000 0.194 707 D C 2.082 178.429 176.300 0.077 0.000 0.994 707 D CA 1.405 55.458 54.000 0.089 0.000 0.830 707 D CB -0.266 40.582 40.800 0.079 0.000 0.959 707 D HN 0.639 nan 8.370 nan 0.000 0.452 708 E N -0.313 119.927 120.200 0.068 0.000 2.106 708 E HA -0.087 4.371 4.350 0.180 0.000 0.192 708 E C 2.095 178.719 176.600 0.039 0.000 0.984 708 E CA 0.778 57.203 56.400 0.040 0.000 0.806 708 E CB -0.164 29.551 29.700 0.026 0.000 0.750 708 E HN 0.290 nan 8.360 nan 0.000 0.458 709 G N 1.645 110.498 108.800 0.089 0.000 2.421 709 G HA2 -0.249 3.819 3.960 0.180 0.000 0.216 709 G HA3 -0.249 3.819 3.960 0.180 0.000 0.216 709 G C 1.620 176.633 174.900 0.190 0.000 1.171 709 G CA 0.628 45.824 45.100 0.160 0.000 0.775 709 G HN 0.113 nan 8.290 nan 0.000 0.543 710 I N 0.068 120.728 120.570 0.151 0.000 2.226 710 I HA -0.184 4.094 4.170 0.180 0.000 0.245 710 I C 2.842 179.024 176.117 0.109 0.000 1.100 710 I CA 1.304 62.687 61.300 0.138 0.000 1.374 710 I CB -0.168 37.901 38.000 0.115 0.000 1.057 710 I HN 0.153 nan 8.210 nan 0.000 0.413 711 Q N 0.880 120.726 119.800 0.078 0.000 2.124 711 Q HA -0.188 4.260 4.340 0.180 0.000 0.202 711 Q C 2.255 178.283 176.000 0.047 0.000 0.977 711 Q CA 1.570 57.404 55.803 0.052 0.000 0.850 711 Q CB -0.213 28.545 28.738 0.034 0.000 0.901 711 Q HN 0.254 nan 8.270 nan 0.000 0.429 712 R N -0.948 119.570 120.500 0.031 0.000 2.092 712 R HA -0.081 4.367 4.340 0.180 0.000 0.231 712 R C 1.986 178.382 176.300 0.160 0.000 1.119 712 R CA 1.322 57.412 56.100 -0.015 0.000 0.970 712 R CB -0.124 29.990 30.300 -0.310 0.000 0.864 712 R HN 0.205 nan 8.270 nan 0.000 0.440 713 V N 1.325 121.407 119.914 0.280 0.000 2.343 713 V HA -0.253 3.976 4.120 0.180 0.000 0.247 713 V C 2.274 178.442 176.094 0.124 0.000 1.051 713 V CA 1.595 64.078 62.300 0.304 0.000 1.036 713 V CB -0.322 31.659 31.823 0.264 0.000 0.654 713 V HN 0.334 nan 8.190 nan 0.000 0.451 714 L N 0.268 121.538 121.223 0.078 0.000 2.156 714 L HA -0.088 4.360 4.340 0.180 0.000 0.208 714 L C 2.472 179.358 176.870 0.026 0.000 1.095 714 L CA 1.889 56.743 54.840 0.023 0.000 0.770 714 L CB -0.589 41.484 42.059 0.023 0.000 0.914 714 L HN 0.592 nan 8.230 nan 0.000 0.439 715 T N -5.585 108.997 114.554 0.047 0.000 2.990 715 T HA 0.101 4.559 4.350 0.180 0.000 0.250 715 T C 0.747 175.480 174.700 0.056 0.000 1.041 715 T CA 0.373 62.496 62.100 0.038 0.000 1.010 715 T CB 0.047 68.930 68.868 0.025 0.000 1.003 715 T HN 0.296 nan 8.240 nan 0.000 0.499 716 T N -0.953 113.659 114.554 0.096 0.000 2.838 716 T HA 0.523 4.981 4.350 0.180 0.000 0.292 716 T C -1.683 173.153 174.700 0.227 0.000 1.113 716 T CA -0.803 61.374 62.100 0.127 0.000 1.008 716 T CB 1.677 70.605 68.868 0.099 0.000 1.259 716 T HN -0.166 nan 8.240 nan 0.000 0.520 717 D N 1.656 122.198 120.400 0.237 0.000 2.508 717 D HA 0.320 5.068 4.640 0.180 0.000 0.224 717 D C -1.296 175.219 176.300 0.358 0.000 1.171 717 D CA 0.466 54.661 54.000 0.325 0.000 1.006 717 D CB -0.644 40.287 40.800 0.219 0.000 1.073 717 D HN 0.509 nan 8.370 nan 0.000 0.513 718 Y N 0.598 121.094 120.300 0.327 0.000 2.433 718 Y HA 0.509 5.166 4.550 0.179 0.000 0.337 718 Y C -1.448 174.634 175.900 0.303 0.000 1.026 718 Y CA -1.114 57.115 58.100 0.215 0.000 1.037 718 Y CB 1.347 39.908 38.460 0.169 0.000 1.245 718 Y HN 0.206 nan 8.280 nan 0.000 0.443 719 A N 5.671 128.256 122.820 -0.391 0.000 2.317 719 A HA 0.683 5.111 4.320 0.180 0.000 0.327 719 A C -2.033 175.242 177.584 -0.515 0.000 1.178 719 A CA -0.678 51.202 52.037 -0.262 0.000 0.817 719 A CB 1.094 19.887 19.000 -0.344 0.000 1.189 719 A HN 0.740 nan 8.150 nan 0.000 0.489 720 L N 3.214 124.349 121.223 -0.148 0.000 2.296 720 L HA 0.440 4.888 4.340 0.180 0.000 0.286 720 L C -0.804 176.069 176.870 0.005 0.000 1.023 720 L CA -0.499 54.319 54.840 -0.037 0.000 0.812 720 L CB 1.099 43.271 42.059 0.188 0.000 1.223 720 L HN 0.559 nan 8.230 nan 0.000 0.421 721 L N 6.504 127.733 121.223 0.010 0.000 2.361 721 L HA 0.365 4.813 4.340 0.180 0.000 0.278 721 L C -0.081 176.839 176.870 0.083 0.000 1.113 721 L CA 0.510 55.379 54.840 0.048 0.000 0.849 721 L CB 0.625 42.734 42.059 0.082 0.000 1.155 721 L HN 0.825 nan 8.230 nan 0.000 0.452 722 M N 2.770 122.404 119.600 0.057 0.000 2.470 722 M HA 0.348 4.936 4.480 0.180 0.000 0.285 722 M C -0.831 175.488 176.300 0.031 0.000 1.213 722 M CA -0.653 54.685 55.300 0.063 0.000 0.901 722 M CB 2.793 35.449 32.600 0.094 0.000 1.718 722 M HN 0.509 nan 8.290 nan 0.000 0.469 723 E N 1.041 121.264 120.200 0.038 0.000 2.373 723 E HA 0.089 4.547 4.350 0.180 0.000 0.267 723 E C 0.820 177.462 176.600 0.071 0.000 1.032 723 E CA 0.214 56.628 56.400 0.024 0.000 0.889 723 E CB 0.958 30.690 29.700 0.053 0.000 0.984 723 E HN 0.758 nan 8.360 nan 0.000 0.425 724 S N 1.464 117.176 115.700 0.019 0.000 2.399 724 S HA -0.211 4.368 4.470 0.180 0.000 0.231 724 S C 1.869 176.545 174.600 0.126 0.000 1.022 724 S CA 1.649 59.876 58.200 0.044 0.000 0.983 724 S CB -0.620 62.570 63.200 -0.018 0.000 0.803 724 S HN 0.682 nan 8.310 nan 0.000 0.480 725 T N 0.041 114.691 114.554 0.161 0.000 2.867 725 T HA 0.006 4.464 4.350 0.180 0.000 0.268 725 T C 1.952 176.985 174.700 0.554 0.000 1.057 725 T CA 1.440 63.731 62.100 0.318 0.000 1.136 725 T CB -0.733 68.323 68.868 0.313 0.000 0.874 725 T HN 0.409 nan 8.240 nan 0.000 0.466 726 S N 1.108 117.059 115.700 0.417 0.000 2.395 726 S HA 0.217 4.795 4.470 0.180 0.000 0.225 726 S C 1.974 176.757 174.600 0.305 0.000 1.027 726 S CA 0.433 58.852 58.200 0.365 0.000 0.965 726 S CB -0.382 62.988 63.200 0.283 0.000 0.812 726 S HN 0.470 nan 8.310 nan 0.000 0.482 727 I N 1.674 122.382 120.570 0.231 0.000 2.226 727 I HA -0.209 4.069 4.170 0.180 0.000 0.245 727 I C 2.398 178.631 176.117 0.194 0.000 1.100 727 I CA 1.294 62.699 61.300 0.175 0.000 1.374 727 I CB -0.424 37.648 38.000 0.120 0.000 1.057 727 I HN 0.310 nan 8.210 nan 0.000 0.413 728 E N 0.039 120.388 120.200 0.249 0.000 2.077 728 E HA -0.275 4.183 4.350 0.180 0.000 0.193 728 E C 2.063 178.855 176.600 0.320 0.000 0.989 728 E CA 1.519 58.080 56.400 0.269 0.000 0.800 728 E CB -0.237 29.637 29.700 0.289 0.000 0.746 728 E HN 0.473 nan 8.360 nan 0.000 0.452 729 Y N 1.084 121.536 120.300 0.253 0.000 2.114 729 Y HA -0.238 4.420 4.550 0.182 0.000 0.284 729 Y C 2.248 178.156 175.900 0.013 0.000 1.143 729 Y CA 1.618 59.735 58.100 0.028 0.000 1.135 729 Y CB -0.325 37.996 38.460 -0.231 0.000 0.980 729 Y HN -0.007 nan 8.280 nan 0.000 0.499 730 V N -2.034 117.938 119.914 0.097 0.000 2.453 730 V HA -0.167 4.061 4.120 0.180 0.000 0.247 730 V C 2.068 178.142 176.094 -0.035 0.000 1.048 730 V CA 2.239 64.542 62.300 0.004 0.000 1.049 730 V CB -1.805 30.083 31.823 0.108 0.000 0.672 730 V HN 0.569 nan 8.190 nan 0.000 0.457 731 T N -3.364 111.200 114.554 0.016 0.000 3.085 731 T HA -0.033 4.425 4.350 0.180 0.000 0.263 731 T C 1.719 176.410 174.700 -0.015 0.000 1.127 731 T CA 0.827 62.933 62.100 0.010 0.000 1.103 731 T CB -0.269 68.623 68.868 0.040 0.000 0.921 731 T HN 0.463 nan 8.240 nan 0.000 0.510 732 Q N 0.332 120.106 119.800 -0.044 0.000 2.360 732 Q HA 0.302 4.750 4.340 0.180 0.000 0.202 732 Q C 1.751 177.685 176.000 -0.110 0.000 0.915 732 Q CA 0.308 56.076 55.803 -0.057 0.000 0.943 732 Q CB 0.340 29.062 28.738 -0.025 0.000 1.064 732 Q HN 0.598 nan 8.270 nan 0.000 0.511 733 R N -0.652 119.759 120.500 -0.149 0.000 2.276 733 R HA 0.141 4.590 4.340 0.180 0.000 0.195 733 R C 0.419 176.667 176.300 -0.086 0.000 0.908 733 R CA 0.028 56.036 56.100 -0.154 0.000 1.083 733 R CB 0.592 30.733 30.300 -0.266 0.000 1.182 733 R HN -0.068 nan 8.270 nan 0.000 0.608 734 N N 0.365 119.027 118.700 -0.064 0.000 2.518 734 N HA 0.092 4.940 4.740 0.180 0.000 0.254 734 N C -0.216 175.278 175.510 -0.027 0.000 0.979 734 N CA -0.316 52.713 53.050 -0.035 0.000 0.930 734 N CB 1.321 39.796 38.487 -0.020 0.000 1.152 734 N HN 0.092 nan 8.380 nan 0.000 0.505 735 c N 2.034 120.619 118.600 -0.025 0.000 2.539 735 c HA 0.168 4.846 4.570 0.180 0.000 0.271 735 c C 1.740 175.818 174.090 -0.021 0.000 1.412 735 c CA -0.313 56.004 56.329 -0.020 0.000 1.729 735 c CB -1.188 41.311 42.510 -0.017 0.000 1.739 735 c HN 0.637 nan 8.230 nan 0.000 0.570 736 N N 0.789 119.473 118.700 -0.026 0.000 2.412 736 N HA 0.177 5.025 4.740 0.180 0.000 0.184 736 N C 0.224 175.703 175.510 -0.051 0.000 1.101 736 N CA 0.514 53.541 53.050 -0.039 0.000 0.881 736 N CB 0.229 38.691 38.487 -0.041 0.000 0.969 736 N HN 0.518 nan 8.380 nan 0.000 0.459 737 L N -0.428 120.776 121.223 -0.031 0.000 2.344 737 L HA 0.458 4.906 4.340 0.180 0.000 0.272 737 L C 0.409 177.279 176.870 -0.001 0.000 1.035 737 L CA -0.309 54.518 54.840 -0.021 0.000 0.807 737 L CB 2.013 44.076 42.059 0.006 0.000 1.237 737 L HN -0.194 nan 8.230 nan 0.000 0.442 738 T N 0.412 114.976 114.554 0.017 0.000 2.889 738 T HA 0.188 4.646 4.350 0.180 0.000 0.315 738 T C -1.216 173.519 174.700 0.058 0.000 1.291 738 T CA -0.529 61.591 62.100 0.034 0.000 1.028 738 T CB 1.855 70.740 68.868 0.028 0.000 1.235 738 T HN 0.629 nan 8.240 nan 0.000 0.491 739 Q N 2.753 122.586 119.800 0.054 0.000 2.327 739 Q HA 0.454 4.902 4.340 0.180 0.000 0.254 739 Q C -0.764 175.266 176.000 0.050 0.000 0.952 739 Q CA -0.472 55.363 55.803 0.053 0.000 0.884 739 Q CB 0.481 29.245 28.738 0.043 0.000 1.224 739 Q HN 0.496 nan 8.270 nan 0.000 0.422 740 I N 3.843 124.440 120.570 0.045 0.000 2.362 740 I HA 0.430 4.708 4.170 0.180 0.000 0.289 740 I C 0.790 176.913 176.117 0.011 0.000 0.994 740 I CA 0.456 61.775 61.300 0.032 0.000 1.158 740 I CB 0.191 38.210 38.000 0.031 0.000 1.315 740 I HN 0.958 nan 8.210 nan 0.000 0.451 741 G N 4.967 113.773 108.800 0.009 0.000 2.698 741 G HA2 -0.049 4.019 3.960 0.180 0.000 0.233 741 G HA3 -0.049 4.019 3.960 0.180 0.000 0.233 741 G C 0.078 174.979 174.900 0.001 0.000 1.352 741 G CA -0.266 44.836 45.100 0.004 0.000 0.879 741 G HN 0.982 nan 8.290 nan 0.000 0.567 742 G N -1.725 107.074 108.800 -0.002 0.000 2.736 742 G HA2 0.685 4.753 3.960 0.180 0.000 0.229 742 G HA3 0.685 4.753 3.960 0.180 0.000 0.229 742 G C -0.583 174.300 174.900 -0.028 0.000 1.380 742 G CA -0.606 44.487 45.100 -0.012 0.000 1.040 742 G HN 0.916 nan 8.290 nan 0.000 0.568 743 L N 0.522 121.719 121.223 -0.044 0.000 2.305 743 L HA 0.327 4.776 4.340 0.180 0.000 0.281 743 L C 1.536 178.355 176.870 -0.086 0.000 1.085 743 L CA -0.126 54.666 54.840 -0.080 0.000 0.813 743 L CB 1.507 43.511 42.059 -0.091 0.000 1.157 743 L HN 0.582 nan 8.230 nan 0.000 0.436 744 I N -1.212 119.266 120.570 -0.153 0.000 3.603 744 I HA 0.263 4.541 4.170 0.180 0.000 0.297 744 I C -0.210 175.791 176.117 -0.194 0.000 1.269 744 I CA 0.137 61.347 61.300 -0.149 0.000 1.361 744 I CB 0.095 37.962 38.000 -0.220 0.000 1.063 744 I HN 0.608 nan 8.210 nan 0.000 0.448 745 D N 0.337 120.582 120.400 -0.259 0.000 2.759 745 D HA 0.446 5.194 4.640 0.180 0.000 0.321 745 D C -1.015 175.180 176.300 -0.176 0.000 1.267 745 D CA -0.597 53.285 54.000 -0.197 0.000 0.933 745 D CB 1.646 42.284 40.800 -0.270 0.000 1.431 745 D HN -0.058 nan 8.370 nan 0.000 0.504 746 S N -0.833 114.779 115.700 -0.146 0.000 2.572 746 S HA 0.680 5.258 4.470 0.180 0.000 0.274 746 S C -1.416 173.088 174.600 -0.160 0.000 1.150 746 S CA -0.678 57.430 58.200 -0.153 0.000 0.944 746 S CB 0.676 63.806 63.200 -0.117 0.000 1.071 746 S HN 0.807 nan 8.310 nan 0.000 0.479 747 K N 1.957 122.232 120.400 -0.209 0.000 2.580 747 K HA 0.638 5.066 4.320 0.180 0.000 0.288 747 K C -0.515 175.897 176.600 -0.313 0.000 1.041 747 K CA -0.773 55.379 56.287 -0.225 0.000 0.855 747 K CB 0.597 32.975 32.500 -0.204 0.000 1.543 747 K HN 0.765 nan 8.250 nan 0.000 0.388 748 G N -0.313 108.287 108.800 -0.334 0.000 2.569 748 G HA2 0.621 4.689 3.960 0.180 0.000 0.300 748 G HA3 0.621 4.689 3.960 0.180 0.000 0.300 748 G C -1.679 172.956 174.900 -0.443 0.000 1.269 748 G CA -0.526 44.322 45.100 -0.419 0.000 0.959 748 G HN 0.258 nan 8.290 nan 0.000 0.478 749 Y N -0.391 119.601 120.300 -0.512 0.000 2.334 749 Y HA 0.678 5.331 4.550 0.172 0.000 0.328 749 Y C 0.873 176.315 175.900 -0.764 0.000 1.130 749 Y CA -0.968 56.731 58.100 -0.668 0.000 1.163 749 Y CB 1.989 39.874 38.460 -0.959 0.000 1.207 749 Y HN 0.711 nan 8.280 nan 0.000 0.471 750 G N 0.777 109.496 108.800 -0.133 0.000 2.642 750 G HA2 0.531 4.599 3.960 0.180 0.000 0.293 750 G HA3 0.531 4.599 3.960 0.180 0.000 0.293 750 G C -1.732 173.477 174.900 0.515 0.000 1.341 750 G CA -0.868 44.347 45.100 0.193 0.000 0.916 750 G HN 0.410 nan 8.290 nan 0.000 0.474 751 V N 0.594 120.809 119.914 0.501 0.000 2.508 751 V HA 0.512 4.740 4.120 0.180 0.000 0.281 751 V C 1.205 177.407 176.094 0.180 0.000 1.041 751 V CA 0.300 62.782 62.300 0.304 0.000 1.016 751 V CB 1.006 32.941 31.823 0.187 0.000 0.984 751 V HN 0.912 nan 8.190 nan 0.000 0.478 752 G N 3.414 112.221 108.800 0.011 0.000 2.377 752 G HA2 0.650 4.718 3.960 0.180 0.000 0.299 752 G HA3 0.650 4.718 3.960 0.180 0.000 0.299 752 G C -0.139 174.627 174.900 -0.223 0.000 1.150 752 G CA -0.012 44.926 45.100 -0.269 0.000 0.847 752 G HN 0.860 nan 8.290 nan 0.000 0.501 753 T N -0.304 114.091 114.554 -0.264 0.000 2.896 753 T HA 0.713 5.171 4.350 0.180 0.000 0.297 753 T C -3.154 171.381 174.700 -0.274 0.000 1.108 753 T CA -1.947 60.023 62.100 -0.218 0.000 1.004 753 T CB 2.455 71.254 68.868 -0.116 0.000 1.159 753 T HN 0.243 nan 8.240 nan 0.000 0.499 754 P HA 0.251 nan 4.420 nan 0.000 0.269 754 P C 0.091 177.269 177.300 -0.204 0.000 1.209 754 P CA -0.482 62.401 63.100 -0.360 0.000 0.776 754 P CB 0.206 31.460 31.700 -0.744 0.000 0.876 755 I N 1.800 122.279 120.570 -0.151 0.000 2.826 755 I HA -0.074 4.205 4.170 0.180 0.000 0.295 755 I C 1.655 177.759 176.117 -0.020 0.000 1.213 755 I CA 1.550 62.802 61.300 -0.079 0.000 1.436 755 I CB -0.606 37.358 38.000 -0.060 0.000 1.348 755 I HN 0.766 nan 8.210 nan 0.000 0.570 756 G N 3.958 112.746 108.800 -0.019 0.000 2.179 756 G HA2 -0.290 3.779 3.960 0.180 0.000 0.260 756 G HA3 -0.290 3.779 3.960 0.180 0.000 0.260 756 G C 0.487 175.387 174.900 0.000 0.000 0.977 756 G CA 0.320 45.419 45.100 -0.001 0.000 0.641 756 G HN 0.725 nan 8.290 nan 0.000 0.533 757 S N 1.470 117.165 115.700 -0.009 0.000 2.546 757 S HA 0.392 4.970 4.470 0.180 0.000 0.290 757 S C 0.088 174.671 174.600 -0.028 0.000 1.290 757 S CA 0.004 58.209 58.200 0.007 0.000 1.069 757 S CB 1.050 64.260 63.200 0.017 0.000 0.846 757 S HN 0.268 nan 8.310 nan 0.000 0.495 758 P HA 0.029 nan 4.420 nan 0.000 0.242 758 P C 0.099 177.198 177.300 -0.334 0.000 1.197 758 P CA 0.714 63.675 63.100 -0.233 0.000 0.765 758 P CB -0.088 31.409 31.700 -0.339 0.000 0.936 759 Y N -0.690 119.580 120.300 -0.049 0.000 2.509 759 Y HA 0.171 4.828 4.550 0.177 0.000 0.270 759 Y C 2.756 178.640 175.900 -0.027 0.000 1.103 759 Y CA -0.016 58.053 58.100 -0.053 0.000 1.278 759 Y CB -0.423 37.964 38.460 -0.122 0.000 1.087 759 Y HN -0.199 nan 8.280 nan 0.000 0.542 760 R N 1.231 121.787 120.500 0.094 0.000 2.083 760 R HA -0.177 4.271 4.340 0.180 0.000 0.237 760 R C 0.978 177.321 176.300 0.071 0.000 1.137 760 R CA 2.154 58.295 56.100 0.068 0.000 0.951 760 R CB -0.509 29.810 30.300 0.032 0.000 0.851 760 R HN 0.311 nan 8.270 nan 0.000 0.434 761 D N 0.510 120.938 120.400 0.046 0.000 2.144 761 D HA -0.123 4.625 4.640 0.180 0.000 0.199 761 D C 1.926 178.261 176.300 0.059 0.000 0.984 761 D CA 1.184 55.210 54.000 0.044 0.000 0.834 761 D CB -0.062 40.751 40.800 0.022 0.000 0.955 761 D HN 0.317 nan 8.370 nan 0.000 0.465 762 K N 0.253 120.694 120.400 0.067 0.000 2.057 762 K HA -0.049 4.379 4.320 0.180 0.000 0.207 762 K C 2.291 178.964 176.600 0.121 0.000 1.049 762 K CA 0.641 56.985 56.287 0.095 0.000 0.931 762 K CB -0.032 32.539 32.500 0.120 0.000 0.714 762 K HN 0.148 nan 8.250 nan 0.000 0.440 763 I N 0.724 121.376 120.570 0.137 0.000 2.252 763 I HA -0.260 4.018 4.170 0.180 0.000 0.245 763 I C 2.270 178.458 176.117 0.118 0.000 1.102 763 I CA 1.183 62.564 61.300 0.136 0.000 1.385 763 I CB -0.379 37.698 38.000 0.128 0.000 1.064 763 I HN 0.153 nan 8.210 nan 0.000 0.414 764 T N 1.069 115.688 114.554 0.108 0.000 2.684 764 T HA -0.150 4.309 4.350 0.180 0.000 0.267 764 T C 1.909 176.662 174.700 0.087 0.000 1.036 764 T CA 1.531 63.693 62.100 0.102 0.000 1.148 764 T CB -0.257 68.663 68.868 0.086 0.000 0.863 764 T HN 0.228 nan 8.240 nan 0.000 0.436 765 I N 1.090 121.706 120.570 0.076 0.000 2.226 765 I HA -0.181 4.098 4.170 0.180 0.000 0.245 765 I C 2.834 178.990 176.117 0.066 0.000 1.100 765 I CA 1.124 62.463 61.300 0.064 0.000 1.374 765 I CB -0.420 37.614 38.000 0.055 0.000 1.057 765 I HN 0.186 nan 8.210 nan 0.000 0.413 766 A N 0.850 123.715 122.820 0.075 0.000 1.933 766 A HA -0.169 4.259 4.320 0.180 0.000 0.218 766 A C 2.309 179.933 177.584 0.066 0.000 1.175 766 A CA 1.454 53.531 52.037 0.066 0.000 0.628 766 A CB -0.793 18.251 19.000 0.074 0.000 0.814 766 A HN 0.384 nan 8.150 nan 0.000 0.444 767 I N -0.390 120.233 120.570 0.089 0.000 2.226 767 I HA -0.262 4.017 4.170 0.180 0.000 0.245 767 I C 2.346 178.524 176.117 0.102 0.000 1.100 767 I CA 1.119 62.486 61.300 0.111 0.000 1.374 767 I CB -0.293 37.807 38.000 0.167 0.000 1.057 767 I HN 0.305 nan 8.210 nan 0.000 0.413 768 L N 0.045 121.319 121.223 0.086 0.000 2.083 768 L HA -0.262 4.186 4.340 0.180 0.000 0.209 768 L C 2.675 179.580 176.870 0.057 0.000 1.083 768 L CA 1.370 56.251 54.840 0.069 0.000 0.752 768 L CB -0.630 41.462 42.059 0.056 0.000 0.899 768 L HN 0.368 nan 8.230 nan 0.000 0.433 769 Q N 0.526 120.358 119.800 0.052 0.000 2.061 769 Q HA -0.229 4.219 4.340 0.180 0.000 0.204 769 Q C 2.372 178.398 176.000 0.044 0.000 0.984 769 Q CA 1.692 57.520 55.803 0.042 0.000 0.846 769 Q CB -0.092 28.668 28.738 0.037 0.000 0.902 769 Q HN 0.508 nan 8.270 nan 0.000 0.421 770 L N 0.433 121.686 121.223 0.050 0.000 2.083 770 L HA -0.216 4.232 4.340 0.180 0.000 0.209 770 L C 2.787 179.700 176.870 0.072 0.000 1.083 770 L CA 1.457 56.327 54.840 0.051 0.000 0.752 770 L CB -0.557 41.526 42.059 0.041 0.000 0.899 770 L HN 0.433 nan 8.230 nan 0.000 0.433 771 Q N 0.661 120.512 119.800 0.084 0.000 1.993 771 Q HA -0.258 4.190 4.340 0.180 0.000 0.202 771 Q C 2.004 178.042 176.000 0.064 0.000 0.984 771 Q CA 1.985 57.842 55.803 0.089 0.000 0.837 771 Q CB -0.019 28.771 28.738 0.087 0.000 0.902 771 Q HN 0.519 nan 8.270 nan 0.000 0.423 772 E N 0.106 120.335 120.200 0.049 0.000 2.150 772 E HA -0.166 4.292 4.350 0.180 0.000 0.193 772 E C 1.639 178.259 176.600 0.033 0.000 0.985 772 E CA 1.012 57.433 56.400 0.034 0.000 0.814 772 E CB 0.095 29.813 29.700 0.029 0.000 0.752 772 E HN 0.461 nan 8.360 nan 0.000 0.466 773 E N -0.589 119.635 120.200 0.039 0.000 2.511 773 E HA -0.001 4.457 4.350 0.180 0.000 0.196 773 E C 0.988 177.617 176.600 0.049 0.000 1.066 773 E CA 0.295 56.718 56.400 0.037 0.000 0.871 773 E CB 0.342 30.062 29.700 0.033 0.000 0.863 773 E HN 0.381 nan 8.360 nan 0.000 0.520 774 G N 2.046 110.884 108.800 0.064 0.000 2.179 774 G HA2 -0.370 3.698 3.960 0.180 0.000 0.260 774 G HA3 -0.370 3.698 3.960 0.180 0.000 0.260 774 G C 1.086 176.059 174.900 0.123 0.000 0.977 774 G CA 0.828 45.986 45.100 0.097 0.000 0.641 774 G HN 0.207 nan 8.290 nan 0.000 0.533 775 K N 0.608 121.061 120.400 0.089 0.000 2.097 775 K HA 0.226 4.654 4.320 0.180 0.000 0.205 775 K C 2.512 179.166 176.600 0.091 0.000 1.050 775 K CA 1.722 58.051 56.287 0.070 0.000 0.938 775 K CB -0.459 32.063 32.500 0.036 0.000 0.718 775 K HN 0.477 nan 8.250 nan 0.000 0.442 776 L N -0.325 120.976 121.223 0.129 0.000 2.046 776 L HA -0.184 4.264 4.340 0.180 0.000 0.208 776 L C 2.460 179.485 176.870 0.258 0.000 1.077 776 L CA 1.749 56.709 54.840 0.201 0.000 0.747 776 L CB -0.685 41.526 42.059 0.253 0.000 0.896 776 L HN 0.369 nan 8.230 nan 0.000 0.432 777 H N 0.114 119.259 119.070 0.124 0.000 2.353 777 H HA -0.156 4.507 4.556 0.179 0.000 0.300 777 H C 2.307 177.700 175.328 0.109 0.000 1.090 777 H CA 1.784 57.891 56.048 0.097 0.000 1.327 777 H CB 0.012 29.807 29.762 0.055 0.000 1.383 777 H HN 0.125 nan 8.280 nan 0.000 0.508 778 M N -0.774 118.855 119.600 0.048 0.000 2.117 778 M HA -0.185 4.403 4.480 0.180 0.000 0.262 778 M C 2.317 178.639 176.300 0.036 0.000 1.065 778 M CA 1.796 57.092 55.300 -0.006 0.000 1.114 778 M CB -0.165 32.458 32.600 0.039 0.000 1.361 778 M HN 0.358 nan 8.290 nan 0.000 0.408 779 M N -0.456 119.214 119.600 0.116 0.000 2.159 779 M HA -0.203 4.385 4.480 0.180 0.000 0.263 779 M C 2.163 178.775 176.300 0.521 0.000 1.063 779 M CA 1.558 57.000 55.300 0.237 0.000 1.110 779 M CB -0.362 32.244 32.600 0.011 0.000 1.374 779 M HN 0.101 nan 8.290 nan 0.000 0.411 780 K N 0.932 121.591 120.400 0.430 0.000 2.025 780 K HA -0.166 4.262 4.320 0.180 0.000 0.207 780 K C 2.163 178.922 176.600 0.266 0.000 1.049 780 K CA 2.029 58.501 56.287 0.308 0.000 0.933 780 K CB -0.170 32.276 32.500 -0.089 0.000 0.714 780 K HN 0.328 nan 8.250 nan 0.000 0.438 781 E N 1.683 121.899 120.200 0.026 0.000 2.118 781 E HA -0.263 4.195 4.350 0.180 0.000 0.195 781 E C 1.830 178.479 176.600 0.082 0.000 0.992 781 E CA 1.863 58.265 56.400 0.004 0.000 0.804 781 E CB -0.643 28.972 29.700 -0.143 0.000 0.741 781 E HN 0.531 nan 8.360 nan 0.000 0.458 782 K N -1.499 118.926 120.400 0.042 0.000 2.057 782 K HA -0.131 4.297 4.320 0.180 0.000 0.207 782 K C 1.953 178.420 176.600 -0.221 0.000 1.049 782 K CA 1.656 57.845 56.287 -0.164 0.000 0.931 782 K CB -0.305 32.005 32.500 -0.316 0.000 0.714 782 K HN 0.588 nan 8.250 nan 0.000 0.440 783 W N -1.054 120.415 121.300 0.280 0.000 2.942 783 W HA 0.100 4.869 4.660 0.182 0.000 0.263 783 W C 1.683 178.309 176.519 0.178 0.000 1.296 783 W CA -0.579 56.887 57.345 0.202 0.000 1.504 783 W CB 0.169 29.732 29.460 0.173 0.000 1.096 783 W HN 0.158 nan 8.180 nan 0.000 0.639 784 W N 0.534 121.992 121.300 0.264 0.000 2.907 784 W HA 0.169 4.937 4.660 0.179 0.000 0.271 784 W C 1.652 178.252 176.519 0.135 0.000 1.253 784 W CA 0.282 57.784 57.345 0.261 0.000 1.501 784 W CB -0.392 29.179 29.460 0.184 0.000 1.047 784 W HN -0.400 nan 8.180 nan 0.000 0.610 785 R N 1.651 122.306 120.500 0.259 0.000 2.638 785 R HA 0.370 4.818 4.340 0.180 0.000 0.268 785 R C 0.262 176.599 176.300 0.062 0.000 1.006 785 R CA 1.189 57.360 56.100 0.119 0.000 1.088 785 R CB -0.474 29.855 30.300 0.050 0.000 0.950 785 R HN 0.150 nan 8.270 nan 0.000 0.419 786 G N -1.081 107.738 108.800 0.032 0.000 3.251 786 G HA2 0.511 4.579 3.960 0.180 0.000 0.248 786 G HA3 0.511 4.579 3.960 0.180 0.000 0.248 786 G C -0.009 174.909 174.900 0.029 0.000 1.320 786 G CA -0.053 45.074 45.100 0.043 0.000 0.982 786 G HN 1.230 nan 8.290 nan 0.000 0.575 787 N N -0.413 118.305 118.700 0.029 0.000 2.420 787 N HA 0.457 5.305 4.740 0.180 0.000 0.262 787 N C 0.933 176.444 175.510 0.001 0.000 1.144 787 N CA 0.179 53.241 53.050 0.020 0.000 0.952 787 N CB 1.003 39.505 38.487 0.025 0.000 1.081 787 N HN 1.113 nan 8.380 nan 0.000 0.480 788 G N -0.568 108.224 108.800 -0.013 0.000 3.192 788 G HA2 0.351 4.419 3.960 0.180 0.000 0.239 788 G HA3 0.351 4.419 3.960 0.180 0.000 0.239 788 G C -0.023 174.867 174.900 -0.018 0.000 1.084 788 G CA 0.262 45.348 45.100 -0.022 0.000 0.784 788 G HN 0.734 nan 8.290 nan 0.000 0.540 789 c N 0.419 119.013 118.600 -0.011 0.000 2.712 789 c HA 0.637 5.315 4.570 0.180 0.000 0.308 789 c C -1.872 172.217 174.090 -0.001 0.000 1.201 789 c CA -1.241 55.083 56.329 -0.009 0.000 1.554 789 c CB 1.598 44.102 42.510 -0.011 0.000 2.117 789 c HN 0.273 nan 8.230 nan 0.000 0.480 790 P HA 0.000 nan 4.420 nan 0.000 0.216 790 P CA 0.000 63.101 63.100 0.002 0.000 0.800 790 P CB 0.000 31.701 31.700 0.001 0.000 0.726