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 3fuz_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 0.000 177.615 177.584 0.052 0.000 1.274 415 A CA 0.000 52.062 52.037 0.041 0.000 0.836 415 A CB 0.000 19.021 19.000 0.035 0.000 0.831 416 N N 2.042 120.786 118.700 0.073 0.000 2.356 416 N HA 0.004 4.874 4.740 0.217 0.000 0.252 416 N C 0.305 175.860 175.510 0.074 0.000 1.241 416 N CA 0.043 53.148 53.050 0.091 0.000 0.861 416 N CB 0.647 39.218 38.487 0.140 0.000 1.075 416 N HN 0.800 nan 8.380 nan 0.000 0.461 417 R N 1.311 121.848 120.500 0.061 0.000 2.537 417 R HA -0.044 4.426 4.340 0.217 0.000 0.281 417 R C -0.323 175.998 176.300 0.034 0.000 0.988 417 R CA 0.177 56.301 56.100 0.041 0.000 1.077 417 R CB 0.206 30.527 30.300 0.035 0.000 0.932 417 R HN 0.446 nan 8.270 nan 0.000 0.409 418 T N 6.170 120.742 114.554 0.031 0.000 2.866 418 T HA 0.023 4.503 4.350 0.217 0.000 0.293 418 T C 0.477 175.173 174.700 -0.007 0.000 1.005 418 T CA 0.095 62.216 62.100 0.035 0.000 1.162 418 T CB 0.131 69.014 68.868 0.026 0.000 0.968 418 T HN 0.390 nan 8.240 nan 0.000 0.530 419 L N 4.087 125.283 121.223 -0.045 0.000 2.397 419 L HA 0.376 4.846 4.340 0.217 0.000 0.271 419 L C 0.467 177.295 176.870 -0.070 0.000 1.148 419 L CA -0.494 54.235 54.840 -0.186 0.000 0.825 419 L CB 0.427 42.145 42.059 -0.569 0.000 1.117 419 L HN 0.544 nan 8.230 nan 0.000 0.456 420 I N 3.126 123.637 120.570 -0.098 0.000 2.325 420 I HA 0.183 4.483 4.170 0.217 0.000 0.291 420 I C -0.274 175.787 176.117 -0.093 0.000 1.019 420 I CA -0.388 60.879 61.300 -0.055 0.000 1.302 420 I CB 1.483 39.456 38.000 -0.046 0.000 1.401 420 I HN 0.208 nan 8.210 nan 0.000 0.485 421 V N 5.361 125.241 119.914 -0.058 0.000 2.328 421 V HA 0.208 4.458 4.120 0.217 0.000 0.278 421 V C 0.409 176.434 176.094 -0.115 0.000 1.021 421 V CA -0.500 61.737 62.300 -0.104 0.000 0.838 421 V CB 1.409 33.170 31.823 -0.103 0.000 0.999 421 V HN 0.741 nan 8.190 nan 0.000 0.447 422 T N 4.085 118.560 114.554 -0.131 0.000 2.869 422 T HA 0.507 4.987 4.350 0.217 0.000 0.295 422 T C -0.052 174.542 174.700 -0.177 0.000 0.987 422 T CA 0.375 62.391 62.100 -0.141 0.000 1.109 422 T CB 0.942 69.737 68.868 -0.123 0.000 0.932 422 T HN 0.924 nan 8.240 nan 0.000 0.518 423 T N 3.471 117.893 114.554 -0.220 0.000 2.671 423 T HA 0.704 5.184 4.350 0.217 0.000 0.300 423 T C -1.776 172.741 174.700 -0.304 0.000 1.238 423 T CA -0.646 61.294 62.100 -0.267 0.000 1.020 423 T CB 1.095 69.773 68.868 -0.316 0.000 1.503 423 T HN 0.663 nan 8.240 nan 0.000 0.497 424 I N 1.127 121.497 120.570 -0.333 0.000 2.827 424 I HA 0.539 4.839 4.170 0.217 0.000 0.298 424 I C -1.350 174.599 176.117 -0.279 0.000 1.235 424 I CA -1.186 59.909 61.300 -0.341 0.000 1.021 424 I CB 1.817 39.492 38.000 -0.541 0.000 1.259 424 I HN 0.591 nan 8.210 nan 0.000 0.427 425 L N 5.399 126.493 121.223 -0.216 0.000 2.360 425 L HA 0.390 4.860 4.340 0.217 0.000 0.276 425 L C -0.611 176.220 176.870 -0.065 0.000 1.121 425 L CA 0.422 55.169 54.840 -0.156 0.000 0.845 425 L CB 0.486 42.473 42.059 -0.120 0.000 1.143 425 L HN 0.496 nan 8.230 nan 0.000 0.452 426 E N 2.663 122.850 120.200 -0.022 0.000 2.522 426 E HA 0.180 4.660 4.350 0.217 0.000 0.315 426 E C -1.386 175.270 176.600 0.094 0.000 0.917 426 E CA -0.460 55.995 56.400 0.092 0.000 0.796 426 E CB 1.124 30.909 29.700 0.142 0.000 1.323 426 E HN 0.475 nan 8.360 nan 0.000 0.397 427 E N 5.175 125.367 120.200 -0.015 0.000 2.338 427 E HA 0.172 4.652 4.350 0.217 0.000 0.272 427 E C -1.774 174.369 176.600 -0.761 0.000 1.029 427 E CA -1.665 54.548 56.400 -0.312 0.000 0.872 427 E CB 1.014 30.629 29.700 -0.141 0.000 1.015 427 E HN 0.333 nan 8.360 nan 0.000 0.417 428 P HA 0.041 nan 4.420 nan 0.000 0.259 428 P C -0.133 176.642 177.300 -0.875 0.000 1.530 428 P CA 0.196 62.607 63.100 -1.149 0.000 1.022 428 P CB 0.033 30.873 31.700 -1.432 0.000 1.514 429 Y N -0.180 119.847 120.300 -0.456 0.000 2.184 429 Y HA 0.024 4.707 4.550 0.223 0.000 0.290 429 Y C 1.306 177.006 175.900 -0.332 0.000 1.129 429 Y CA 0.718 58.650 58.100 -0.280 0.000 1.144 429 Y CB -0.345 38.035 38.460 -0.134 0.000 0.995 429 Y HN -0.269 nan 8.280 nan 0.000 0.513 430 V N 1.566 121.406 119.914 -0.123 0.000 2.567 430 V HA 0.358 4.608 4.120 0.217 0.000 0.298 430 V C -0.664 175.333 176.094 -0.162 0.000 1.047 430 V CA -0.898 61.291 62.300 -0.185 0.000 0.880 430 V CB 1.494 33.184 31.823 -0.222 0.000 1.009 430 V HN 0.133 nan 8.190 nan 0.000 0.429 431 M N 3.347 122.872 119.600 -0.125 0.000 2.593 431 M HA 0.592 5.202 4.480 0.217 0.000 0.290 431 M C -1.491 174.819 176.300 0.017 0.000 1.244 431 M CA -0.786 54.475 55.300 -0.064 0.000 0.857 431 M CB 2.767 35.347 32.600 -0.033 0.000 1.738 431 M HN 0.438 nan 8.290 nan 0.000 0.461 432 Y N 1.471 121.833 120.300 0.104 0.000 2.496 432 Y HA 0.203 4.884 4.550 0.219 0.000 0.334 432 Y C 0.705 176.609 175.900 0.007 0.000 1.080 432 Y CA 0.216 58.330 58.100 0.023 0.000 1.355 432 Y CB 0.131 38.582 38.460 -0.014 0.000 1.193 432 Y HN 0.481 nan 8.280 nan 0.000 0.523 433 R N 3.608 124.196 120.500 0.147 0.000 2.570 433 R HA 0.025 4.495 4.340 0.217 0.000 0.277 433 R C -0.170 176.170 176.300 0.066 0.000 1.039 433 R CA -0.410 55.749 56.100 0.098 0.000 1.065 433 R CB 0.398 30.734 30.300 0.060 0.000 0.964 433 R HN 0.465 nan 8.270 nan 0.000 0.428 434 K N 1.930 122.369 120.400 0.065 0.000 2.379 434 K HA 0.096 4.546 4.320 0.217 0.000 0.284 434 K C -0.414 176.190 176.600 0.007 0.000 1.044 434 K CA 0.283 56.590 56.287 0.033 0.000 0.974 434 K CB 1.494 34.019 32.500 0.042 0.000 0.962 434 K HN 0.485 nan 8.250 nan 0.000 0.474 435 S N 1.308 116.996 115.700 -0.020 0.000 2.550 435 S HA 0.218 4.818 4.470 0.217 0.000 0.270 435 S C -0.481 174.094 174.600 -0.041 0.000 1.145 435 S CA -0.645 57.534 58.200 -0.034 0.000 0.852 435 S CB 1.207 64.371 63.200 -0.059 0.000 1.119 435 S HN 0.488 nan 8.310 nan 0.000 0.465 436 D N 1.429 121.809 120.400 -0.034 0.000 2.350 436 D HA 0.186 4.956 4.640 0.217 0.000 0.213 436 D C 0.225 176.499 176.300 -0.042 0.000 1.031 436 D CA 0.614 54.593 54.000 -0.034 0.000 0.861 436 D CB 0.332 41.120 40.800 -0.021 0.000 0.926 436 D HN 0.582 nan 8.370 nan 0.000 0.520 437 K N 0.277 120.646 120.400 -0.052 0.000 2.328 437 K HA 0.562 5.012 4.320 0.217 0.000 0.246 437 K C -2.864 173.667 176.600 -0.114 0.000 0.955 437 K CA -1.828 54.424 56.287 -0.058 0.000 0.817 437 K CB 1.929 34.410 32.500 -0.030 0.000 1.208 437 K HN -0.323 nan 8.250 nan 0.000 0.432 438 P HA 0.011 nan 4.420 nan 0.000 0.264 438 P C -0.823 176.183 177.300 -0.490 0.000 1.193 438 P CA 0.112 63.016 63.100 -0.327 0.000 0.763 438 P CB 0.448 31.991 31.700 -0.261 0.000 0.810 439 L N 3.865 124.724 121.223 -0.606 0.000 2.334 439 L HA 0.494 4.963 4.340 0.217 0.000 0.273 439 L C -0.188 176.222 176.870 -0.765 0.000 1.013 439 L CA -0.903 53.627 54.840 -0.516 0.000 0.816 439 L CB 1.069 42.964 42.059 -0.273 0.000 1.278 439 L HN 0.350 nan 8.230 nan 0.000 0.431 440 Y N -0.031 120.227 120.300 -0.070 0.000 2.605 440 Y HA 0.711 5.390 4.550 0.216 0.000 0.343 440 Y C 0.831 176.702 175.900 -0.048 0.000 1.036 440 Y CA -0.118 57.948 58.100 -0.057 0.000 1.065 440 Y CB 1.660 40.100 38.460 -0.032 0.000 1.288 440 Y HN 0.779 nan 8.280 nan 0.000 0.481 441 G N 1.434 110.327 108.800 0.155 0.000 2.564 441 G HA2 -0.368 3.722 3.960 0.217 0.000 0.273 441 G HA3 -0.368 3.722 3.960 0.217 0.000 0.273 441 G C 0.614 175.585 174.900 0.118 0.000 1.242 441 G CA 0.492 45.667 45.100 0.125 0.000 0.951 441 G HN 0.690 nan 8.290 nan 0.000 0.564 442 N N 1.133 119.924 118.700 0.152 0.000 2.364 442 N HA -0.033 4.837 4.740 0.217 0.000 0.183 442 N C 1.546 177.150 175.510 0.157 0.000 1.022 442 N CA 1.544 54.743 53.050 0.249 0.000 0.883 442 N CB -0.381 38.219 38.487 0.189 0.000 0.965 442 N HN 0.528 nan 8.380 nan 0.000 0.438 443 D N 0.540 120.970 120.400 0.050 0.000 2.309 443 D HA -0.075 4.695 4.640 0.217 0.000 0.212 443 D C 1.726 177.971 176.300 -0.091 0.000 0.968 443 D CA 0.473 54.477 54.000 0.006 0.000 0.882 443 D CB -0.086 40.719 40.800 0.008 0.000 0.918 443 D HN 0.296 nan 8.370 nan 0.000 0.503 444 R N -0.671 119.665 120.500 -0.274 0.000 2.152 444 R HA -0.021 4.449 4.340 0.217 0.000 0.232 444 R C 0.122 176.152 176.300 -0.451 0.000 1.117 444 R CA 0.571 56.379 56.100 -0.486 0.000 0.981 444 R CB 0.021 29.795 30.300 -0.876 0.000 0.870 444 R HN 0.131 nan 8.270 nan 0.000 0.451 445 F N 0.318 120.302 119.950 0.057 0.000 2.492 445 F HA 0.318 4.977 4.527 0.220 0.000 0.327 445 F C 0.220 176.015 175.800 -0.008 0.000 1.079 445 F CA -1.254 56.736 58.000 -0.017 0.000 0.967 445 F CB 1.402 40.361 39.000 -0.068 0.000 1.169 445 F HN -0.047 nan 8.300 nan 0.000 0.472 446 E N 0.338 120.621 120.200 0.140 0.000 2.433 446 E HA 0.854 5.334 4.350 0.217 0.000 0.278 446 E C -0.681 175.758 176.600 -0.268 0.000 0.976 446 E CA -1.289 55.132 56.400 0.034 0.000 0.793 446 E CB 2.510 32.309 29.700 0.164 0.000 1.311 446 E HN 0.955 nan 8.360 nan 0.000 0.460 447 G N -0.156 108.218 108.800 -0.711 0.000 2.361 447 G HA2 -0.137 3.953 3.960 0.217 0.000 0.331 447 G HA3 -0.137 3.953 3.960 0.217 0.000 0.331 447 G C -0.539 173.531 174.900 -1.382 0.000 1.324 447 G CA -0.322 43.862 45.100 -1.526 0.000 0.984 447 G HN 0.683 nan 8.290 nan 0.000 0.586 448 Y N -0.146 119.234 120.300 -1.534 0.000 2.114 448 Y HA -0.182 4.497 4.550 0.216 0.000 0.282 448 Y C 3.019 178.745 175.900 -0.289 0.000 1.165 448 Y CA 3.219 60.917 58.100 -0.671 0.000 1.148 448 Y CB -0.328 38.036 38.460 -0.161 0.000 0.972 448 Y HN 0.560 nan 8.280 nan 0.000 0.504 449 C N -0.086 119.194 119.300 -0.034 0.000 2.435 449 C HA -0.119 4.471 4.460 0.217 0.000 0.279 449 C C 2.657 177.509 174.990 -0.231 0.000 1.321 449 C CA 0.434 59.385 59.018 -0.111 0.000 1.752 449 C CB -1.325 26.392 27.740 -0.038 0.000 1.959 449 C HN 0.591 nan 8.230 nan 0.000 0.500 450 L N 0.916 122.008 121.223 -0.218 0.000 2.046 450 L HA -0.111 4.359 4.340 0.217 0.000 0.208 450 L C 2.175 178.974 176.870 -0.120 0.000 1.077 450 L CA 2.032 56.786 54.840 -0.143 0.000 0.747 450 L CB -1.586 40.437 42.059 -0.059 0.000 0.896 450 L HN 0.322 nan 8.230 nan 0.000 0.432 451 D N -0.226 120.099 120.400 -0.125 0.000 2.117 451 D HA -0.184 4.586 4.640 0.217 0.000 0.197 451 D C 2.184 178.369 176.300 -0.192 0.000 0.987 451 D CA 0.787 54.742 54.000 -0.076 0.000 0.829 451 D CB -0.149 40.679 40.800 0.047 0.000 0.961 451 D HN 0.103 nan 8.370 nan 0.000 0.460 452 L N 0.431 121.448 121.223 -0.344 0.000 2.042 452 L HA -0.130 4.340 4.340 0.217 0.000 0.210 452 L C 2.037 178.743 176.870 -0.273 0.000 1.076 452 L CA 1.321 55.943 54.840 -0.364 0.000 0.749 452 L CB -0.685 41.065 42.059 -0.515 0.000 0.893 452 L HN 0.028 nan 8.230 nan 0.000 0.432 453 L N -0.341 120.707 121.223 -0.290 0.000 2.046 453 L HA -0.218 4.252 4.340 0.217 0.000 0.208 453 L C 2.476 179.156 176.870 -0.316 0.000 1.077 453 L CA 1.817 56.434 54.840 -0.372 0.000 0.747 453 L CB -0.796 40.942 42.059 -0.536 0.000 0.896 453 L HN 0.291 nan 8.230 nan 0.000 0.432 454 K N -0.761 119.547 120.400 -0.152 0.000 2.063 454 K HA -0.165 4.285 4.320 0.217 0.000 0.208 454 K C 1.932 178.476 176.600 -0.093 0.000 1.048 454 K CA 1.491 57.756 56.287 -0.036 0.000 0.928 454 K CB -0.165 32.346 32.500 0.019 0.000 0.713 454 K HN 0.359 nan 8.250 nan 0.000 0.442 455 E N 1.028 121.159 120.200 -0.114 0.000 2.047 455 E HA -0.142 4.338 4.350 0.217 0.000 0.191 455 E C 2.217 178.742 176.600 -0.126 0.000 0.987 455 E CA 0.957 57.295 56.400 -0.102 0.000 0.799 455 E CB -0.234 29.410 29.700 -0.093 0.000 0.752 455 E HN 0.296 nan 8.360 nan 0.000 0.449 456 L N 1.475 122.607 121.223 -0.153 0.000 2.046 456 L HA -0.182 4.288 4.340 0.217 0.000 0.208 456 L C 2.757 179.457 176.870 -0.284 0.000 1.077 456 L CA 1.576 56.338 54.840 -0.129 0.000 0.747 456 L CB -0.611 41.408 42.059 -0.066 0.000 0.896 456 L HN 0.155 nan 8.230 nan 0.000 0.432 457 S N -0.617 114.768 115.700 -0.524 0.000 2.383 457 S HA -0.170 4.430 4.470 0.217 0.000 0.227 457 S C 1.739 176.015 174.600 -0.541 0.000 1.026 457 S CA 1.371 58.931 58.200 -1.066 0.000 0.981 457 S CB -0.522 62.198 63.200 -0.800 0.000 0.818 457 S HN 0.349 nan 8.310 nan 0.000 0.472 458 N N 1.834 120.374 118.700 -0.266 0.000 2.120 458 N HA 0.095 4.965 4.740 0.217 0.000 0.188 458 N C 1.582 177.027 175.510 -0.108 0.000 1.024 458 N CA 1.650 54.613 53.050 -0.145 0.000 0.852 458 N CB -0.508 37.928 38.487 -0.085 0.000 1.003 458 N HN 0.520 nan 8.380 nan 0.000 0.424 459 I N -0.609 119.902 120.570 -0.099 0.000 2.353 459 I HA -0.171 4.129 4.170 0.217 0.000 0.248 459 I C 1.236 177.355 176.117 0.002 0.000 1.119 459 I CA 0.731 62.011 61.300 -0.034 0.000 1.417 459 I CB 0.037 38.030 38.000 -0.011 0.000 1.078 459 I HN 0.073 nan 8.210 nan 0.000 0.421 460 L N -0.015 121.206 121.223 -0.005 0.000 2.416 460 L HA 0.252 4.722 4.340 0.217 0.000 0.216 460 L C 1.324 178.292 176.870 0.163 0.000 1.098 460 L CA 0.815 55.743 54.840 0.146 0.000 0.840 460 L CB -0.222 42.068 42.059 0.385 0.000 0.981 460 L HN 0.347 nan 8.230 nan 0.000 0.462 461 G N -0.176 108.630 108.800 0.010 0.000 2.255 461 G HA2 -0.245 3.845 3.960 0.217 0.000 0.239 461 G HA3 -0.245 3.845 3.960 0.217 0.000 0.239 461 G C -0.054 174.936 174.900 0.149 0.000 1.083 461 G CA 0.122 45.254 45.100 0.054 0.000 0.826 461 G HN 0.245 nan 8.290 nan 0.000 0.493 462 F N -1.079 118.911 119.950 0.066 0.000 2.603 462 F HA 0.866 5.523 4.527 0.216 0.000 0.317 462 F C 0.029 175.884 175.800 0.092 0.000 1.066 462 F CA -2.179 55.858 58.000 0.062 0.000 0.941 462 F CB 1.030 40.045 39.000 0.025 0.000 1.291 462 F HN 0.302 nan 8.300 nan 0.000 0.472 463 I N 0.604 121.344 120.570 0.282 0.000 3.062 463 I HA 0.854 5.154 4.170 0.217 0.000 0.316 463 I C -1.473 174.838 176.117 0.322 0.000 1.041 463 I CA -1.319 60.063 61.300 0.137 0.000 1.069 463 I CB 2.081 40.041 38.000 -0.066 0.000 1.300 463 I HN 0.867 nan 8.210 nan 0.000 0.518 464 Y N -0.795 119.604 120.300 0.164 0.000 2.609 464 Y HA 0.668 5.349 4.550 0.219 0.000 0.336 464 Y C -1.786 174.153 175.900 0.066 0.000 1.129 464 Y CA -1.370 56.806 58.100 0.125 0.000 1.040 464 Y CB 0.915 39.492 38.460 0.195 0.000 1.310 464 Y HN 0.524 nan 8.280 nan 0.000 0.460 465 D N 1.307 121.832 120.400 0.207 0.000 2.481 465 D HA 0.453 5.223 4.640 0.217 0.000 0.246 465 D C -1.397 175.001 176.300 0.163 0.000 1.109 465 D CA -0.339 53.742 54.000 0.134 0.000 0.845 465 D CB 2.272 43.114 40.800 0.070 0.000 1.160 465 D HN 0.552 nan 8.370 nan 0.000 0.534 466 V N 5.183 125.211 119.914 0.191 0.000 2.432 466 V HA 0.321 4.571 4.120 0.217 0.000 0.271 466 V C 0.291 176.401 176.094 0.026 0.000 1.046 466 V CA -0.256 62.086 62.300 0.071 0.000 0.945 466 V CB 1.040 32.881 31.823 0.031 0.000 0.992 466 V HN 0.328 nan 8.190 nan 0.000 0.471 467 K N 5.780 126.144 120.400 -0.060 0.000 2.502 467 K HA 0.499 4.948 4.320 0.217 0.000 0.254 467 K C -0.834 175.699 176.600 -0.112 0.000 0.947 467 K CA -0.608 55.659 56.287 -0.033 0.000 0.834 467 K CB 2.418 34.914 32.500 -0.007 0.000 1.112 467 K HN 0.498 nan 8.250 nan 0.000 0.427 468 L N 2.130 123.294 121.223 -0.098 0.000 2.490 468 L HA 0.073 4.543 4.340 0.217 0.000 0.274 468 L C 0.913 177.733 176.870 -0.084 0.000 1.201 468 L CA -0.377 54.383 54.840 -0.133 0.000 0.869 468 L CB 0.594 42.618 42.059 -0.059 0.000 1.123 468 L HN 0.278 nan 8.230 nan 0.000 0.484 469 V N 7.149 126.991 119.914 -0.119 0.000 2.509 469 V HA -0.014 4.235 4.120 0.217 0.000 0.297 469 V C -1.133 174.931 176.094 -0.049 0.000 1.014 469 V CA -0.785 61.462 62.300 -0.089 0.000 1.127 469 V CB 1.106 32.857 31.823 -0.121 0.000 0.925 469 V HN 0.673 nan 8.190 nan 0.000 0.480 470 P HA -0.132 nan 4.420 nan 0.000 0.215 470 P C 0.952 178.254 177.300 0.004 0.000 1.153 470 P CA 1.589 64.689 63.100 0.001 0.000 0.853 470 P CB 0.047 31.752 31.700 0.008 0.000 0.788 471 D N -1.784 118.616 120.400 0.000 0.000 2.349 471 D HA 0.070 4.840 4.640 0.217 0.000 0.224 471 D C 1.319 177.619 176.300 0.001 0.000 1.029 471 D CA 0.634 54.640 54.000 0.010 0.000 0.879 471 D CB -1.138 39.675 40.800 0.022 0.000 0.906 471 D HN 0.205 nan 8.370 nan 0.000 0.528 472 G N 0.204 108.987 108.800 -0.028 0.000 2.179 472 G HA2 -0.330 3.760 3.960 0.217 0.000 0.257 472 G HA3 -0.330 3.760 3.960 0.217 0.000 0.257 472 G C 0.001 174.860 174.900 -0.069 0.000 1.010 472 G CA 0.491 45.559 45.100 -0.053 0.000 0.736 472 G HN 0.509 nan 8.290 nan 0.000 0.513 473 K N -1.581 118.783 120.400 -0.060 0.000 2.208 473 K HA 0.617 5.067 4.320 0.217 0.000 0.247 473 K C 0.648 177.202 176.600 -0.077 0.000 0.953 473 K CA -1.076 55.207 56.287 -0.008 0.000 0.837 473 K CB 1.216 33.762 32.500 0.076 0.000 1.131 473 K HN 0.019 nan 8.250 nan 0.000 0.431 474 Y N 0.631 120.962 120.300 0.051 0.000 2.153 474 Y HA 0.076 4.756 4.550 0.217 0.000 0.289 474 Y C 1.157 177.118 175.900 0.102 0.000 1.119 474 Y CA 1.185 59.316 58.100 0.053 0.000 1.116 474 Y CB 0.454 38.948 38.460 0.057 0.000 1.004 474 Y HN 0.785 nan 8.280 nan 0.000 0.501 475 G N -0.865 108.133 108.800 0.330 0.000 2.326 475 G HA2 0.479 4.569 3.960 0.217 0.000 0.299 475 G HA3 0.479 4.569 3.960 0.217 0.000 0.299 475 G C -1.793 173.361 174.900 0.423 0.000 1.643 475 G CA -0.514 44.798 45.100 0.353 0.000 0.916 475 G HN 0.467 nan 8.290 nan 0.000 0.700 476 A N 1.624 124.620 122.820 0.293 0.000 2.587 476 A HA 0.910 5.360 4.320 0.217 0.000 0.293 476 A C -0.467 176.851 177.584 -0.444 0.000 1.087 476 A CA -0.523 51.501 52.037 -0.021 0.000 0.692 476 A CB 2.013 21.012 19.000 -0.002 0.000 1.291 476 A HN 1.060 nan 8.150 nan 0.000 0.407 477 Q N 0.743 119.976 119.800 -0.946 0.000 2.241 477 Q HA 0.402 4.872 4.340 0.217 0.000 0.254 477 Q C -0.037 175.691 176.000 -0.453 0.000 0.917 477 Q CA -0.729 54.448 55.803 -1.044 0.000 0.919 477 Q CB 0.881 28.782 28.738 -1.394 0.000 1.237 477 Q HN 0.889 nan 8.270 nan 0.000 0.434 478 N N 2.041 120.562 118.700 -0.299 0.000 2.431 478 N HA 0.123 4.993 4.740 0.217 0.000 0.289 478 N C 0.598 176.033 175.510 -0.125 0.000 1.277 478 N CA 0.588 53.549 53.050 -0.148 0.000 0.972 478 N CB -0.414 38.025 38.487 -0.080 0.000 1.143 478 N HN 0.588 nan 8.380 nan 0.000 0.578 479 D N -1.684 118.679 120.400 -0.061 0.000 2.144 479 D HA -0.108 4.662 4.640 0.217 0.000 0.199 479 D C 1.889 178.165 176.300 -0.041 0.000 0.984 479 D CA 2.700 56.676 54.000 -0.039 0.000 0.834 479 D CB -1.012 39.782 40.800 -0.010 0.000 0.955 479 D HN 0.787 nan 8.370 nan 0.000 0.465 480 K N -0.667 119.709 120.400 -0.039 0.000 2.442 480 K HA 0.387 4.837 4.320 0.217 0.000 0.198 480 K C 2.234 178.812 176.600 -0.036 0.000 1.042 480 K CA 1.393 57.664 56.287 -0.027 0.000 0.958 480 K CB -0.899 31.591 32.500 -0.016 0.000 0.766 480 K HN 1.625 nan 8.250 nan 0.000 0.474 481 G N 0.100 108.852 108.800 -0.081 0.000 2.157 481 G HA2 -0.214 3.876 3.960 0.217 0.000 0.239 481 G HA3 -0.214 3.876 3.960 0.217 0.000 0.239 481 G C -0.177 174.650 174.900 -0.123 0.000 0.982 481 G CA 0.192 45.231 45.100 -0.102 0.000 0.650 481 G HN 0.662 nan 8.290 nan 0.000 0.527 482 E N -0.537 119.597 120.200 -0.110 0.000 2.283 482 E HA 0.481 4.961 4.350 0.217 0.000 0.278 482 E C -0.136 176.391 176.600 -0.122 0.000 1.027 482 E CA -0.783 55.601 56.400 -0.027 0.000 0.843 482 E CB 0.869 30.575 29.700 0.010 0.000 1.062 482 E HN 0.367 nan 8.360 nan 0.000 0.401 483 W N 2.372 123.680 121.300 0.015 0.000 2.332 483 W HA 0.182 4.955 4.660 0.189 0.000 0.351 483 W C 0.597 177.127 176.519 0.018 0.000 1.195 483 W CA -0.137 57.218 57.345 0.017 0.000 1.334 483 W CB 0.636 30.101 29.460 0.008 0.000 1.206 483 W HN 0.588 nan 8.180 nan 0.000 0.637 484 N N -0.087 118.790 118.700 0.295 0.000 3.283 484 N HA 0.766 5.636 4.740 0.217 0.000 0.338 484 N C 0.337 175.956 175.510 0.182 0.000 1.517 484 N CA -0.136 53.023 53.050 0.181 0.000 0.733 484 N CB 0.022 38.576 38.487 0.112 0.000 1.797 484 N HN 0.740 nan 8.380 nan 0.000 0.637 485 G N -0.369 108.494 108.800 0.104 0.000 2.569 485 G HA2 -0.315 3.775 3.960 0.217 0.000 0.259 485 G HA3 -0.315 3.775 3.960 0.217 0.000 0.259 485 G C 0.623 175.536 174.900 0.021 0.000 1.263 485 G CA 0.560 45.697 45.100 0.061 0.000 0.928 485 G HN 0.662 nan 8.290 nan 0.000 0.572 486 M N -0.377 119.213 119.600 -0.016 0.000 2.229 486 M HA -0.078 4.532 4.480 0.217 0.000 0.264 486 M C 2.774 179.035 176.300 -0.066 0.000 1.063 486 M CA 1.871 57.135 55.300 -0.060 0.000 1.114 486 M CB -0.471 32.075 32.600 -0.089 0.000 1.387 486 M HN 0.383 nan 8.290 nan 0.000 0.420 487 V N 0.732 120.627 119.914 -0.032 0.000 2.287 487 V HA -0.312 3.938 4.120 0.217 0.000 0.248 487 V C 2.332 178.337 176.094 -0.148 0.000 1.053 487 V CA 2.085 64.293 62.300 -0.154 0.000 1.027 487 V CB -0.858 30.842 31.823 -0.205 0.000 0.646 487 V HN 0.496 nan 8.190 nan 0.000 0.447 488 K N -0.115 120.289 120.400 0.005 0.000 2.063 488 K HA -0.235 4.215 4.320 0.217 0.000 0.208 488 K C 2.149 178.737 176.600 -0.019 0.000 1.048 488 K CA 1.657 57.964 56.287 0.034 0.000 0.928 488 K CB -0.126 32.444 32.500 0.117 0.000 0.713 488 K HN 0.414 nan 8.250 nan 0.000 0.442 489 E N 0.953 121.131 120.200 -0.036 0.000 2.085 489 E HA -0.199 4.281 4.350 0.217 0.000 0.194 489 E C 2.125 178.670 176.600 -0.092 0.000 0.994 489 E CA 1.116 57.485 56.400 -0.052 0.000 0.801 489 E CB -0.222 29.440 29.700 -0.064 0.000 0.743 489 E HN 0.407 nan 8.360 nan 0.000 0.453 490 L N 0.277 121.412 121.223 -0.147 0.000 2.005 490 L HA -0.119 4.351 4.340 0.217 0.000 0.207 490 L C 2.642 179.383 176.870 -0.214 0.000 1.072 490 L CA 0.821 55.528 54.840 -0.221 0.000 0.744 490 L CB -0.504 41.389 42.059 -0.276 0.000 0.895 490 L HN 0.057 nan 8.230 nan 0.000 0.433 491 I N 0.351 120.814 120.570 -0.178 0.000 2.145 491 I HA -0.348 3.952 4.170 0.217 0.000 0.244 491 I C 1.499 177.654 176.117 0.063 0.000 1.075 491 I CA 1.446 62.688 61.300 -0.097 0.000 1.332 491 I CB -0.422 37.502 38.000 -0.126 0.000 1.033 491 I HN 0.304 nan 8.210 nan 0.000 0.410 492 D N -0.432 119.996 120.400 0.046 0.000 2.352 492 D HA -0.041 4.729 4.640 0.217 0.000 0.232 492 D C 0.321 176.721 176.300 0.167 0.000 1.055 492 D CA 0.382 54.438 54.000 0.092 0.000 0.891 492 D CB -0.426 40.402 40.800 0.048 0.000 0.897 492 D HN 0.361 nan 8.370 nan 0.000 0.529 493 H N -0.083 118.955 119.070 -0.052 0.000 2.626 493 H HA -0.169 4.518 4.556 0.218 0.000 0.317 493 H C 0.850 176.155 175.328 -0.040 0.000 1.140 493 H CA 0.097 56.116 56.048 -0.048 0.000 1.134 493 H CB -0.323 29.417 29.762 -0.037 0.000 1.486 493 H HN 0.168 nan 8.280 nan 0.000 0.417 494 R N -0.414 120.104 120.500 0.030 0.000 2.246 494 R HA 0.351 4.821 4.340 0.217 0.000 0.199 494 R C 1.050 177.333 176.300 -0.027 0.000 0.984 494 R CA 0.914 57.017 56.100 0.006 0.000 1.015 494 R CB 0.748 31.046 30.300 -0.003 0.000 0.930 494 R HN 0.346 nan 8.270 nan 0.000 0.475 495 A N 0.237 123.018 122.820 -0.066 0.000 2.498 495 A HA 0.434 4.884 4.320 0.217 0.000 0.298 495 A C -0.182 177.316 177.584 -0.142 0.000 1.075 495 A CA -0.714 51.265 52.037 -0.098 0.000 0.714 495 A CB 1.595 20.530 19.000 -0.109 0.000 1.299 495 A HN -0.076 nan 8.150 nan 0.000 0.407 496 D N -0.145 120.159 120.400 -0.160 0.000 2.183 496 D HA 0.087 4.857 4.640 0.217 0.000 0.205 496 D C 0.074 176.237 176.300 -0.229 0.000 0.962 496 D CA 1.343 55.221 54.000 -0.203 0.000 0.849 496 D CB 0.171 40.797 40.800 -0.291 0.000 0.978 496 D HN 0.297 nan 8.370 nan 0.000 0.488 497 L N -0.367 120.721 121.223 -0.226 0.000 2.424 497 L HA 0.578 5.048 4.340 0.217 0.000 0.258 497 L C -0.571 176.201 176.870 -0.163 0.000 0.995 497 L CA -1.198 53.524 54.840 -0.197 0.000 0.821 497 L CB 1.393 43.319 42.059 -0.221 0.000 1.383 497 L HN -0.280 nan 8.230 nan 0.000 0.410 498 A N 1.809 124.548 122.820 -0.134 0.000 2.267 498 A HA 0.713 5.163 4.320 0.217 0.000 0.315 498 A C -0.600 176.948 177.584 -0.060 0.000 1.297 498 A CA -0.458 51.514 52.037 -0.108 0.000 0.865 498 A CB 0.862 19.802 19.000 -0.101 0.000 1.165 498 A HN 0.396 nan 8.150 nan 0.000 0.513 499 V N 2.302 122.159 119.914 -0.095 0.000 2.293 499 V HA 0.742 4.992 4.120 0.217 0.000 0.275 499 V C 0.324 176.365 176.094 -0.090 0.000 1.021 499 V CA 0.470 62.719 62.300 -0.085 0.000 0.815 499 V CB 0.192 31.917 31.823 -0.163 0.000 1.025 499 V HN 1.363 nan 8.190 nan 0.000 0.448 500 A N 6.420 129.241 122.820 0.001 0.000 2.566 500 A HA 0.828 5.278 4.320 0.217 0.000 0.290 500 A C -3.077 174.495 177.584 -0.019 0.000 1.071 500 A CA -1.064 50.945 52.037 -0.048 0.000 0.658 500 A CB 1.660 20.602 19.000 -0.097 0.000 1.285 500 A HN 0.414 nan 8.150 nan 0.000 0.427 501 P HA 0.287 nan 4.420 nan 0.000 0.241 501 P C -0.817 176.059 177.300 -0.707 0.000 1.760 501 P CA 0.216 62.652 63.100 -1.107 0.000 1.081 501 P CB -0.348 30.206 31.700 -1.910 0.000 1.975 502 L N 2.645 123.761 121.223 -0.178 0.000 2.257 502 L HA 0.341 4.811 4.340 0.217 0.000 0.290 502 L C 0.057 177.035 176.870 0.181 0.000 1.044 502 L CA 0.074 54.994 54.840 0.133 0.000 0.810 502 L CB 0.899 43.122 42.059 0.274 0.000 1.193 502 L HN -0.017 nan 8.230 nan 0.000 0.425 503 T N 6.399 121.040 114.554 0.146 0.000 2.851 503 T HA 0.351 4.831 4.350 0.217 0.000 0.298 503 T C 0.484 175.045 174.700 -0.233 0.000 0.977 503 T CA 0.045 62.169 62.100 0.039 0.000 1.126 503 T CB 0.058 68.933 68.868 0.012 0.000 0.916 503 T HN 0.402 nan 8.240 nan 0.000 0.529 504 I N 4.577 124.811 120.570 -0.559 0.000 2.421 504 I HA 0.206 4.506 4.170 0.217 0.000 0.291 504 I C 1.111 176.956 176.117 -0.454 0.000 1.089 504 I CA -0.074 60.588 61.300 -1.064 0.000 1.354 504 I CB 0.036 37.505 38.000 -0.885 0.000 1.413 504 I HN 0.690 nan 8.210 nan 0.000 0.513 505 T N 1.916 116.316 114.554 -0.256 0.000 2.906 505 T HA 0.257 4.737 4.350 0.217 0.000 0.295 505 T C 0.656 175.422 174.700 0.109 0.000 1.075 505 T CA -0.688 61.411 62.100 -0.001 0.000 1.005 505 T CB 1.389 70.312 68.868 0.093 0.000 1.136 505 T HN 0.496 nan 8.240 nan 0.000 0.498 506 Y N 2.902 123.219 120.300 0.028 0.000 2.081 506 Y HA -0.178 4.373 4.550 0.003 0.000 0.280 506 Y C 2.307 178.271 175.900 0.106 0.000 1.163 506 Y CA 2.720 60.851 58.100 0.052 0.000 1.135 506 Y CB -0.867 37.609 38.460 0.027 0.000 0.970 506 Y HN 0.520 nan 8.280 nan 0.000 0.498 507 V N -0.639 119.308 119.914 0.055 0.000 2.407 507 V HA -0.222 4.028 4.120 0.217 0.000 0.248 507 V C 2.238 178.412 176.094 0.133 0.000 1.055 507 V CA 2.134 64.460 62.300 0.043 0.000 1.049 507 V CB -0.867 31.105 31.823 0.248 0.000 0.662 507 V HN 0.366 nan 8.190 nan 0.000 0.455 508 R N 0.279 120.883 120.500 0.173 0.000 2.075 508 R HA -0.051 4.419 4.340 0.217 0.000 0.226 508 R C 2.406 178.722 176.300 0.028 0.000 1.114 508 R CA 1.393 57.526 56.100 0.055 0.000 0.972 508 R CB -0.381 30.091 30.300 0.286 0.000 0.869 508 R HN 0.572 nan 8.270 nan 0.000 0.437 509 E N 1.381 121.693 120.200 0.188 0.000 2.267 509 E HA -0.162 4.318 4.350 0.217 0.000 0.197 509 E C 1.252 177.831 176.600 -0.034 0.000 0.998 509 E CA 1.389 57.882 56.400 0.155 0.000 0.830 509 E CB 0.101 29.906 29.700 0.175 0.000 0.751 509 E HN 0.146 nan 8.360 nan 0.000 0.491 510 K N -0.591 119.738 120.400 -0.118 0.000 2.288 510 K HA -0.050 4.400 4.320 0.217 0.000 0.201 510 K C 1.771 178.296 176.600 -0.125 0.000 1.048 510 K CA 1.303 57.509 56.287 -0.134 0.000 0.956 510 K CB 0.283 32.670 32.500 -0.187 0.000 0.746 510 K HN 0.244 nan 8.250 nan 0.000 0.461 511 V N -1.636 118.159 119.914 -0.199 0.000 3.635 511 V HA 0.259 4.509 4.120 0.217 0.000 0.266 511 V C 0.704 176.608 176.094 -0.317 0.000 1.316 511 V CA -0.323 61.812 62.300 -0.274 0.000 1.060 511 V CB -0.409 31.140 31.823 -0.455 0.000 0.820 511 V HN 0.154 nan 8.190 nan 0.000 0.447 512 I N -2.947 117.417 120.570 -0.344 0.000 3.174 512 I HA 0.752 5.052 4.170 0.217 0.000 0.313 512 I C -1.648 174.279 176.117 -0.316 0.000 1.155 512 I CA -0.822 60.249 61.300 -0.381 0.000 0.977 512 I CB 2.249 39.912 38.000 -0.562 0.000 1.248 512 I HN -0.236 nan 8.210 nan 0.000 0.453 513 D N 2.618 122.843 120.400 -0.292 0.000 2.392 513 D HA 0.454 5.224 4.640 0.217 0.000 0.228 513 D C -1.064 175.122 176.300 -0.191 0.000 1.074 513 D CA 0.174 54.078 54.000 -0.161 0.000 0.838 513 D CB 1.194 41.939 40.800 -0.091 0.000 1.067 513 D HN 0.259 nan 8.370 nan 0.000 0.511 514 F N 1.099 121.031 119.950 -0.030 0.000 2.375 514 F HA 0.180 4.840 4.527 0.221 0.000 0.333 514 F C 1.622 177.434 175.800 0.020 0.000 1.104 514 F CA -0.668 57.330 58.000 -0.004 0.000 1.149 514 F CB 0.935 39.932 39.000 -0.004 0.000 1.190 514 F HN 0.127 nan 8.300 nan 0.000 0.533 515 S N 2.435 118.298 115.700 0.272 0.000 2.587 515 S HA 0.210 4.809 4.470 0.217 0.000 0.260 515 S C -0.011 174.699 174.600 0.184 0.000 1.353 515 S CA -0.909 57.414 58.200 0.204 0.000 0.995 515 S CB 0.391 63.719 63.200 0.214 0.000 0.912 515 S HN 0.583 nan 8.310 nan 0.000 0.568 516 K N 1.601 122.080 120.400 0.131 0.000 2.336 516 K HA 0.206 4.656 4.320 0.217 0.000 0.262 516 K C -2.222 174.432 176.600 0.091 0.000 0.992 516 K CA -1.239 55.100 56.287 0.086 0.000 0.927 516 K CB -0.136 32.406 32.500 0.070 0.000 0.956 516 K HN 0.548 nan 8.250 nan 0.000 0.495 517 P HA -0.004 nan 4.420 nan 0.000 0.275 517 P C -0.342 176.984 177.300 0.044 0.000 1.228 517 P CA 0.014 63.072 63.100 -0.070 0.000 0.786 517 P CB 0.281 31.884 31.700 -0.162 0.000 0.927 518 F N -0.050 119.970 119.950 0.117 0.000 2.704 518 F HA 0.557 5.222 4.527 0.229 0.000 0.304 518 F C 0.438 176.328 175.800 0.150 0.000 1.094 518 F CA -0.474 57.620 58.000 0.156 0.000 1.275 518 F CB 0.251 39.388 39.000 0.228 0.000 1.073 518 F HN 0.108 nan 8.300 nan 0.000 0.586 519 M N 1.331 120.834 119.600 -0.161 0.000 2.471 519 M HA 0.413 5.023 4.480 0.217 0.000 0.284 519 M C -1.427 174.674 176.300 -0.333 0.000 1.203 519 M CA -0.432 54.784 55.300 -0.140 0.000 0.915 519 M CB 2.249 34.840 32.600 -0.016 0.000 1.734 519 M HN 0.146 nan 8.290 nan 0.000 0.485 520 T N 3.028 117.412 114.554 -0.283 0.000 2.918 520 T HA 0.902 5.382 4.350 0.217 0.000 0.286 520 T C -0.771 173.717 174.700 -0.353 0.000 1.026 520 T CA -0.729 61.180 62.100 -0.318 0.000 1.031 520 T CB 1.590 70.337 68.868 -0.202 0.000 1.046 520 T HN 0.793 nan 8.240 nan 0.000 0.479 521 L N -1.619 119.380 121.223 -0.374 0.000 2.999 521 L HA 0.973 5.443 4.340 0.217 0.000 0.274 521 L C -0.691 176.014 176.870 -0.274 0.000 1.044 521 L CA -0.895 53.751 54.840 -0.324 0.000 0.943 521 L CB 1.137 42.941 42.059 -0.425 0.000 1.522 521 L HN 1.142 nan 8.230 nan 0.000 0.400 522 G N 0.114 108.784 108.800 -0.216 0.000 2.690 522 G HA2 0.642 4.732 3.960 0.217 0.000 0.293 522 G HA3 0.642 4.732 3.960 0.217 0.000 0.293 522 G C -1.155 173.620 174.900 -0.209 0.000 1.399 522 G CA -0.825 44.140 45.100 -0.224 0.000 0.890 522 G HN 0.627 nan 8.290 nan 0.000 0.485 523 I N 1.290 121.683 120.570 -0.295 0.000 2.648 523 I HA 0.346 4.646 4.170 0.217 0.000 0.284 523 I C 0.861 176.867 176.117 -0.185 0.000 1.153 523 I CA 0.558 61.698 61.300 -0.267 0.000 1.426 523 I CB 1.361 39.077 38.000 -0.474 0.000 1.381 523 I HN 0.444 nan 8.210 nan 0.000 0.571 524 S N 5.770 121.415 115.700 -0.092 0.000 2.903 524 S HA 0.690 5.290 4.470 0.217 0.000 0.314 524 S C -0.883 173.708 174.600 -0.015 0.000 1.177 524 S CA -0.680 57.490 58.200 -0.051 0.000 0.859 524 S CB 1.166 64.350 63.200 -0.027 0.000 1.265 524 S HN 0.386 nan 8.310 nan 0.000 0.584 525 I N 2.214 122.780 120.570 -0.005 0.000 2.406 525 I HA 0.487 4.787 4.170 0.217 0.000 0.290 525 I C -1.090 175.051 176.117 0.041 0.000 0.999 525 I CA -0.668 60.628 61.300 -0.007 0.000 1.124 525 I CB 1.765 39.735 38.000 -0.050 0.000 1.289 525 I HN 0.408 nan 8.210 nan 0.000 0.441 526 L N 8.003 129.265 121.223 0.065 0.000 2.296 526 L HA 0.576 5.046 4.340 0.217 0.000 0.286 526 L C -1.337 175.650 176.870 0.196 0.000 1.023 526 L CA 0.013 54.925 54.840 0.119 0.000 0.812 526 L CB 0.899 43.033 42.059 0.125 0.000 1.223 526 L HN 0.500 nan 8.230 nan 0.000 0.421 527 Y N 3.842 124.154 120.300 0.021 0.000 2.744 527 Y HA 0.567 5.247 4.550 0.217 0.000 0.330 527 Y C -0.491 175.428 175.900 0.032 0.000 1.263 527 Y CA -1.406 56.707 58.100 0.020 0.000 1.065 527 Y CB 1.400 39.857 38.460 -0.005 0.000 1.306 527 Y HN 0.607 nan 8.280 nan 0.000 0.459 528 R N 1.947 122.106 120.500 -0.569 0.000 2.649 528 R HA 0.328 4.798 4.340 0.217 0.000 0.270 528 R C -0.182 175.868 176.300 -0.417 0.000 1.105 528 R CA -0.788 55.038 56.100 -0.456 0.000 1.193 528 R CB 0.507 30.532 30.300 -0.459 0.000 1.120 528 R HN 0.507 nan 8.270 nan 0.000 0.561 653 I N 1.680 122.280 120.570 0.049 0.000 2.533 653 I HA 0.047 4.347 4.170 0.217 0.000 0.284 653 I C 0.923 177.047 176.117 0.013 0.000 1.109 653 I CA 0.638 61.941 61.300 0.004 0.000 1.412 653 I CB 0.931 38.900 38.000 -0.052 0.000 1.396 653 I HN -0.026 nan 8.210 nan 0.000 0.543 654 D N 3.189 123.585 120.400 -0.008 0.000 2.500 654 D HA 0.091 4.861 4.640 0.217 0.000 0.217 654 D C -0.033 176.262 176.300 -0.009 0.000 1.159 654 D CA 0.149 54.149 54.000 0.001 0.000 0.828 654 D CB 0.660 41.462 40.800 0.003 0.000 1.039 654 D HN 0.591 nan 8.370 nan 0.000 0.512 655 S N -1.844 113.838 115.700 -0.029 0.000 2.611 655 S HA 0.613 5.213 4.470 0.217 0.000 0.268 655 S C 0.896 175.467 174.600 -0.049 0.000 1.156 655 S CA -0.265 57.921 58.200 -0.023 0.000 0.817 655 S CB 0.864 64.059 63.200 -0.008 0.000 1.122 655 S HN -0.073 nan 8.310 nan 0.000 0.466 656 A N 0.848 123.667 122.820 -0.000 0.000 1.933 656 A HA -0.023 4.427 4.320 0.217 0.000 0.218 656 A C 1.555 179.116 177.584 -0.039 0.000 1.175 656 A CA 2.214 54.252 52.037 0.002 0.000 0.628 656 A CB -1.428 17.712 19.000 0.234 0.000 0.814 656 A HN 0.850 nan 8.150 nan 0.000 0.444 657 D N 0.305 120.697 120.400 -0.012 0.000 2.116 657 D HA -0.141 4.629 4.640 0.217 0.000 0.193 657 D C 1.447 177.703 176.300 -0.072 0.000 0.998 657 D CA 1.560 55.535 54.000 -0.042 0.000 0.836 657 D CB -0.292 40.486 40.800 -0.036 0.000 0.951 657 D HN 0.386 nan 8.370 nan 0.000 0.449 658 D N -0.308 120.047 120.400 -0.074 0.000 2.104 658 D HA -0.138 4.632 4.640 0.217 0.000 0.194 658 D C 2.068 178.286 176.300 -0.137 0.000 0.994 658 D CA 0.443 54.393 54.000 -0.084 0.000 0.830 658 D CB -0.405 40.354 40.800 -0.068 0.000 0.959 658 D HN 0.128 nan 8.370 nan 0.000 0.452 659 L N 0.726 121.821 121.223 -0.212 0.000 2.046 659 L HA -0.053 4.417 4.340 0.217 0.000 0.208 659 L C 2.112 178.739 176.870 -0.404 0.000 1.077 659 L CA 1.663 56.289 54.840 -0.357 0.000 0.747 659 L CB -0.698 41.052 42.059 -0.514 0.000 0.896 659 L HN -0.018 nan 8.230 nan 0.000 0.432 660 A N -0.991 121.626 122.820 -0.338 0.000 1.969 660 A HA -0.232 4.218 4.320 0.217 0.000 0.218 660 A C 2.454 179.979 177.584 -0.097 0.000 1.169 660 A CA 1.884 53.794 52.037 -0.213 0.000 0.635 660 A CB -0.496 18.450 19.000 -0.091 0.000 0.810 660 A HN 0.478 nan 8.150 nan 0.000 0.445 661 K N -0.153 120.195 120.400 -0.087 0.000 2.098 661 K HA -0.083 4.366 4.320 0.217 0.000 0.203 661 K C 0.916 177.493 176.600 -0.038 0.000 1.051 661 K CA 0.829 57.089 56.287 -0.045 0.000 0.957 661 K CB -0.132 32.343 32.500 -0.040 0.000 0.738 661 K HN 0.711 nan 8.250 nan 0.000 0.447 662 Q N 0.083 119.848 119.800 -0.059 0.000 2.417 662 Q HA 0.023 4.493 4.340 0.217 0.000 0.241 662 Q C 0.145 176.125 176.000 -0.033 0.000 1.008 662 Q CA 0.543 56.322 55.803 -0.040 0.000 0.901 662 Q CB 0.878 29.587 28.738 -0.049 0.000 1.259 662 Q HN 0.120 nan 8.270 nan 0.000 0.489 663 T N -4.398 110.156 114.554 -0.000 0.000 3.145 663 T HA 0.390 4.870 4.350 0.217 0.000 0.281 663 T C 1.059 175.791 174.700 0.053 0.000 1.003 663 T CA 0.040 62.159 62.100 0.032 0.000 0.901 663 T CB 0.126 69.023 68.868 0.048 0.000 1.112 663 T HN 0.645 nan 8.240 nan 0.000 0.535 664 K N 1.814 122.238 120.400 0.039 0.000 2.190 664 K HA 0.605 5.054 4.320 0.217 0.000 0.202 664 K C 0.951 177.599 176.600 0.080 0.000 1.045 664 K CA 0.597 56.920 56.287 0.061 0.000 0.976 664 K CB -0.381 32.154 32.500 0.058 0.000 0.849 664 K HN 0.801 nan 8.250 nan 0.000 0.468 665 I N -0.041 120.560 120.570 0.052 0.000 2.353 665 I HA 0.410 4.710 4.170 0.217 0.000 0.293 665 I C -0.078 176.074 176.117 0.058 0.000 0.992 665 I CA -0.625 60.713 61.300 0.064 0.000 1.268 665 I CB 1.739 39.738 38.000 -0.002 0.000 1.387 665 I HN 0.403 nan 8.210 nan 0.000 0.478 666 E N 5.584 125.870 120.200 0.142 0.000 2.371 666 E HA 0.343 4.823 4.350 0.217 0.000 0.257 666 E C -1.609 174.995 176.600 0.007 0.000 1.134 666 E CA -0.395 56.114 56.400 0.182 0.000 0.919 666 E CB 0.882 30.787 29.700 0.342 0.000 1.025 666 E HN 0.683 nan 8.360 nan 0.000 0.438 667 Y N -0.771 119.514 120.300 -0.026 0.000 2.638 667 Y HA 0.746 5.425 4.550 0.215 0.000 0.335 667 Y C -0.234 175.600 175.900 -0.110 0.000 1.155 667 Y CA -0.392 57.447 58.100 -0.435 0.000 1.046 667 Y CB 1.210 39.407 38.460 -0.439 0.000 1.303 667 Y HN 0.643 nan 8.280 nan 0.000 0.460 668 G N 0.017 108.812 108.800 -0.009 0.000 2.393 668 G HA2 0.764 4.853 3.960 0.217 0.000 0.264 668 G HA3 0.764 4.853 3.960 0.217 0.000 0.264 668 G C -1.892 173.117 174.900 0.182 0.000 1.221 668 G CA -0.217 44.992 45.100 0.182 0.000 0.912 668 G HN 1.617 nan 8.290 nan 0.000 0.483 669 A N -1.627 121.345 122.820 0.252 0.000 2.581 669 A HA 0.746 5.196 4.320 0.217 0.000 0.290 669 A C -0.922 176.799 177.584 0.228 0.000 1.119 669 A CA -0.282 51.892 52.037 0.229 0.000 0.670 669 A CB 0.956 20.098 19.000 0.236 0.000 1.280 669 A HN 1.661 nan 8.150 nan 0.000 0.425 670 V N 1.961 121.991 119.914 0.194 0.000 2.485 670 V HA 0.133 4.383 4.120 0.217 0.000 0.287 670 V C 1.166 177.373 176.094 0.188 0.000 1.022 670 V CA 0.195 62.603 62.300 0.181 0.000 1.067 670 V CB 0.349 32.274 31.823 0.169 0.000 0.967 670 V HN 0.822 nan 8.190 nan 0.000 0.479 671 R N 4.577 125.182 120.500 0.175 0.000 2.502 671 R HA -0.002 4.468 4.340 0.217 0.000 0.292 671 R C 0.250 176.655 176.300 0.175 0.000 0.998 671 R CA 0.294 56.497 56.100 0.171 0.000 1.056 671 R CB -0.114 30.265 30.300 0.132 0.000 0.939 671 R HN 0.883 nan 8.270 nan 0.000 0.411 672 D N 1.257 121.761 120.400 0.172 0.000 2.981 672 D HA -0.137 4.633 4.640 0.217 0.000 0.223 672 D C -0.043 176.379 176.300 0.204 0.000 1.151 672 D CA 1.600 55.697 54.000 0.162 0.000 0.827 672 D CB -1.201 39.684 40.800 0.142 0.000 1.101 672 D HN 0.767 nan 8.370 nan 0.000 0.426 673 G N -0.723 108.185 108.800 0.181 0.000 2.552 673 G HA2 0.475 4.565 3.960 0.217 0.000 0.318 673 G HA3 0.475 4.565 3.960 0.217 0.000 0.318 673 G C 1.122 176.077 174.900 0.091 0.000 1.240 673 G CA 0.206 45.378 45.100 0.120 0.000 1.002 673 G HN 0.135 nan 8.290 nan 0.000 0.493 674 S N -1.275 114.444 115.700 0.032 0.000 2.423 674 S HA -0.114 4.486 4.470 0.217 0.000 0.231 674 S C 2.023 176.666 174.600 0.073 0.000 1.014 674 S CA 1.913 60.147 58.200 0.057 0.000 0.965 674 S CB -0.428 62.786 63.200 0.023 0.000 0.785 674 S HN 0.442 nan 8.310 nan 0.000 0.495 675 T N 2.457 117.052 114.554 0.068 0.000 2.737 675 T HA 0.042 4.522 4.350 0.217 0.000 0.265 675 T C 1.718 176.616 174.700 0.329 0.000 1.038 675 T CA 1.436 63.624 62.100 0.147 0.000 1.144 675 T CB -0.407 68.541 68.868 0.133 0.000 0.866 675 T HN 0.413 nan 8.240 nan 0.000 0.434 676 M N 1.001 120.757 119.600 0.261 0.000 2.080 676 M HA -0.176 4.434 4.480 0.217 0.000 0.260 676 M C 2.152 178.478 176.300 0.044 0.000 1.068 676 M CA 1.717 57.178 55.300 0.269 0.000 1.109 676 M CB -0.561 32.182 32.600 0.239 0.000 1.342 676 M HN 0.200 nan 8.290 nan 0.000 0.405 677 T N 0.428 114.991 114.554 0.016 0.000 2.788 677 T HA -0.169 4.311 4.350 0.217 0.000 0.268 677 T C 1.310 175.941 174.700 -0.115 0.000 1.044 677 T CA 1.556 63.598 62.100 -0.097 0.000 1.139 677 T CB -0.583 68.281 68.868 -0.007 0.000 0.867 677 T HN 0.527 nan 8.240 nan 0.000 0.454 678 F N 1.217 121.068 119.950 -0.166 0.000 2.095 678 F HA -0.123 4.521 4.527 0.194 0.000 0.298 678 F C 1.673 177.250 175.800 -0.373 0.000 1.104 678 F CA 1.338 59.168 58.000 -0.283 0.000 1.232 678 F CB -0.447 38.325 39.000 -0.380 0.000 0.987 678 F HN 0.092 nan 8.300 nan 0.000 0.475 679 F N 0.838 120.781 119.950 -0.011 0.000 2.146 679 F HA -0.095 4.568 4.527 0.227 0.000 0.298 679 F C 2.505 178.033 175.800 -0.454 0.000 1.096 679 F CA 1.778 59.741 58.000 -0.061 0.000 1.275 679 F CB -0.857 38.323 39.000 0.301 0.000 1.008 679 F HN -0.104 nan 8.300 nan 0.000 0.480 680 K N 0.207 120.094 120.400 -0.854 0.000 2.147 680 K HA -0.164 4.286 4.320 0.217 0.000 0.205 680 K C 1.579 177.799 176.600 -0.634 0.000 1.049 680 K CA 1.215 56.620 56.287 -1.471 0.000 0.936 680 K CB 0.118 31.847 32.500 -1.285 0.000 0.722 680 K HN -0.047 nan 8.250 nan 0.000 0.446 681 K N 0.273 120.411 120.400 -0.436 0.000 2.367 681 K HA 0.105 4.555 4.320 0.217 0.000 0.194 681 K C 0.440 176.869 176.600 -0.285 0.000 1.027 681 K CA 0.055 56.169 56.287 -0.288 0.000 1.075 681 K CB 0.635 33.001 32.500 -0.224 0.000 0.845 681 K HN -0.012 nan 8.250 nan 0.000 0.529 682 S N 1.160 116.642 115.700 -0.362 0.000 2.560 682 S HA 0.076 4.676 4.470 0.217 0.000 0.284 682 S C 0.738 175.254 174.600 -0.140 0.000 1.327 682 S CA 0.095 58.089 58.200 -0.342 0.000 1.055 682 S CB 0.597 63.582 63.200 -0.358 0.000 0.868 682 S HN 0.129 nan 8.310 nan 0.000 0.506 683 K N 3.151 123.478 120.400 -0.122 0.000 2.358 683 K HA 0.311 4.761 4.320 0.217 0.000 0.200 683 K C -0.323 176.246 176.600 -0.052 0.000 1.030 683 K CA 0.013 56.261 56.287 -0.064 0.000 1.097 683 K CB 0.242 32.701 32.500 -0.069 0.000 0.862 683 K HN 0.576 nan 8.250 nan 0.000 0.534 684 I N 1.940 122.475 120.570 -0.059 0.000 2.416 684 I HA -0.080 4.220 4.170 0.217 0.000 0.288 684 I C 1.663 177.716 176.117 -0.106 0.000 1.051 684 I CA -0.184 61.048 61.300 -0.114 0.000 1.375 684 I CB 1.554 39.432 38.000 -0.203 0.000 1.407 684 I HN 0.156 nan 8.210 nan 0.000 0.516 685 S N 2.918 118.559 115.700 -0.098 0.000 2.365 685 S HA -0.236 4.364 4.470 0.217 0.000 0.225 685 S C 1.782 176.368 174.600 -0.025 0.000 1.039 685 S CA 2.026 60.202 58.200 -0.040 0.000 1.033 685 S CB -0.663 62.513 63.200 -0.040 0.000 0.887 685 S HN 0.753 nan 8.310 nan 0.000 0.447 686 T N 1.329 115.803 114.554 -0.134 0.000 2.665 686 T HA -0.095 4.385 4.350 0.217 0.000 0.268 686 T C 1.551 176.341 174.700 0.150 0.000 1.035 686 T CA 1.895 63.946 62.100 -0.082 0.000 1.151 686 T CB -0.600 68.125 68.868 -0.239 0.000 0.862 686 T HN 0.559 nan 8.240 nan 0.000 0.438 687 Y N 1.514 121.934 120.300 0.200 0.000 2.314 687 Y HA 0.083 4.763 4.550 0.217 0.000 0.293 687 Y C 2.400 178.533 175.900 0.388 0.000 1.129 687 Y CA -0.239 58.086 58.100 0.375 0.000 1.201 687 Y CB -0.884 37.689 38.460 0.190 0.000 0.999 687 Y HN 0.379 nan 8.280 nan 0.000 0.541 688 E N 0.500 120.909 120.200 0.349 0.000 2.085 688 E HA -0.252 4.228 4.350 0.217 0.000 0.194 688 E C 2.159 178.955 176.600 0.327 0.000 0.994 688 E CA 1.486 58.070 56.400 0.307 0.000 0.801 688 E CB -0.125 29.677 29.700 0.170 0.000 0.743 688 E HN 0.389 nan 8.360 nan 0.000 0.453 689 K N 0.732 121.286 120.400 0.257 0.000 2.026 689 K HA -0.160 4.290 4.320 0.217 0.000 0.208 689 K C 2.164 178.948 176.600 0.308 0.000 1.048 689 K CA 1.444 57.867 56.287 0.227 0.000 0.929 689 K CB -0.031 32.564 32.500 0.159 0.000 0.713 689 K HN 0.055 nan 8.250 nan 0.000 0.439 690 M N -0.283 119.542 119.600 0.375 0.000 2.159 690 M HA -0.202 4.408 4.480 0.217 0.000 0.263 690 M C 2.111 178.669 176.300 0.430 0.000 1.063 690 M CA 1.572 57.132 55.300 0.434 0.000 1.110 690 M CB -0.470 32.301 32.600 0.284 0.000 1.374 690 M HN 0.442 nan 8.290 nan 0.000 0.411 691 W N 1.303 122.781 121.300 0.297 0.000 2.355 691 W HA -0.199 4.603 4.660 0.237 0.000 0.309 691 W C 2.257 178.877 176.519 0.168 0.000 1.206 691 W CA 1.558 59.045 57.345 0.237 0.000 1.284 691 W CB -0.164 29.456 29.460 0.267 0.000 1.145 691 W HN 0.231 nan 8.180 nan 0.000 0.502 692 A N 0.462 123.290 122.820 0.013 0.000 1.908 692 A HA -0.278 4.172 4.320 0.217 0.000 0.218 692 A C 1.864 179.349 177.584 -0.165 0.000 1.181 692 A CA 1.812 53.769 52.037 -0.134 0.000 0.627 692 A CB -1.570 17.453 19.000 0.039 0.000 0.818 692 A HN 0.480 nan 8.150 nan 0.000 0.445 693 F N 0.077 119.935 119.950 -0.153 0.000 2.113 693 F HA -0.151 4.505 4.527 0.215 0.000 0.297 693 F C 2.377 177.979 175.800 -0.330 0.000 1.103 693 F CA 2.091 59.966 58.000 -0.208 0.000 1.248 693 F CB -0.258 38.639 39.000 -0.172 0.000 0.999 693 F HN 0.146 nan 8.300 nan 0.000 0.475 694 M N -0.358 119.168 119.600 -0.123 0.000 2.108 694 M HA -0.256 4.354 4.480 0.217 0.000 0.261 694 M C 2.278 178.300 176.300 -0.464 0.000 1.066 694 M CA 2.014 57.166 55.300 -0.246 0.000 1.107 694 M CB -0.689 31.852 32.600 -0.098 0.000 1.356 694 M HN 0.099 nan 8.290 nan 0.000 0.406 695 S N 0.569 115.825 115.700 -0.740 0.000 2.368 695 S HA -0.121 4.479 4.470 0.217 0.000 0.225 695 S C 2.014 176.357 174.600 -0.429 0.000 1.030 695 S CA 1.731 59.508 58.200 -0.705 0.000 0.999 695 S CB -0.461 62.206 63.200 -0.888 0.000 0.844 695 S HN 0.651 nan 8.310 nan 0.000 0.459 696 S N 1.351 116.795 115.700 -0.426 0.000 2.474 696 S HA 0.034 4.634 4.470 0.217 0.000 0.235 696 S C 1.242 175.620 174.600 -0.371 0.000 0.997 696 S CA 0.472 58.458 58.200 -0.356 0.000 0.949 696 S CB -0.171 62.815 63.200 -0.357 0.000 0.766 696 S HN 0.399 nan 8.310 nan 0.000 0.517 697 R N 0.661 120.896 120.500 -0.442 0.000 2.662 697 R HA 0.176 4.646 4.340 0.217 0.000 0.396 697 R C 1.334 177.494 176.300 -0.233 0.000 1.096 697 R CA 0.284 56.165 56.100 -0.365 0.000 1.081 697 R CB 0.256 30.247 30.300 -0.515 0.000 1.382 697 R HN 0.599 nan 8.270 nan 0.000 0.580 698 Q N 1.240 120.915 119.800 -0.208 0.000 2.152 698 Q HA -0.273 4.197 4.340 0.217 0.000 0.206 698 Q C 1.950 177.902 176.000 -0.079 0.000 0.985 698 Q CA 1.841 57.562 55.803 -0.135 0.000 0.863 698 Q CB -0.320 28.343 28.738 -0.125 0.000 0.904 698 Q HN 0.270 nan 8.270 nan 0.000 0.422 699 Q N 0.811 120.559 119.800 -0.086 0.000 2.197 699 Q HA -0.193 4.277 4.340 0.217 0.000 0.207 699 Q C 1.459 177.422 176.000 -0.061 0.000 0.984 699 Q CA 2.540 58.306 55.803 -0.062 0.000 0.869 699 Q CB -0.820 27.879 28.738 -0.065 0.000 0.906 699 Q HN 0.703 nan 8.270 nan 0.000 0.426 700 T N -3.640 110.868 114.554 -0.077 0.000 3.019 700 T HA 0.511 4.991 4.350 0.217 0.000 0.247 700 T C 2.038 176.687 174.700 -0.085 0.000 0.992 700 T CA 0.439 62.485 62.100 -0.091 0.000 1.036 700 T CB -0.201 68.612 68.868 -0.091 0.000 1.063 700 T HN 0.310 nan 8.240 nan 0.000 0.476 701 A N 1.579 124.389 122.820 -0.017 0.000 1.969 701 A HA 0.382 4.832 4.320 0.217 0.000 0.218 701 A C 1.236 178.920 177.584 0.167 0.000 1.169 701 A CA 0.541 52.663 52.037 0.141 0.000 0.635 701 A CB -0.687 18.340 19.000 0.045 0.000 0.810 701 A HN 0.555 nan 8.150 nan 0.000 0.445 702 L N 2.099 123.369 121.223 0.078 0.000 2.288 702 L HA 0.299 4.769 4.340 0.217 0.000 0.283 702 L C -0.043 176.876 176.870 0.082 0.000 1.072 702 L CA -0.865 54.046 54.840 0.118 0.000 0.862 702 L CB 0.944 43.072 42.059 0.115 0.000 1.245 702 L HN 0.265 nan 8.230 nan 0.000 0.432 703 V N 0.781 120.754 119.914 0.099 0.000 2.953 703 V HA 0.295 4.545 4.120 0.217 0.000 0.304 703 V C 1.372 177.515 176.094 0.082 0.000 1.073 703 V CA -0.484 61.848 62.300 0.053 0.000 1.064 703 V CB 1.473 33.321 31.823 0.042 0.000 1.047 703 V HN 0.803 nan 8.190 nan 0.000 0.478 704 R N 1.960 122.495 120.500 0.060 0.000 2.096 704 R HA -0.040 4.430 4.340 0.217 0.000 0.235 704 R C 0.283 176.642 176.300 0.099 0.000 1.127 704 R CA 1.824 57.966 56.100 0.071 0.000 0.968 704 R CB 0.025 30.355 30.300 0.050 0.000 0.861 704 R HN 1.091 nan 8.270 nan 0.000 0.440 705 N N -4.054 114.710 118.700 0.107 0.000 3.046 705 N HA 0.078 4.948 4.740 0.217 0.000 0.243 705 N C -0.296 175.300 175.510 0.142 0.000 1.452 705 N CA -0.526 52.607 53.050 0.137 0.000 0.882 705 N CB 0.846 39.399 38.487 0.110 0.000 1.425 705 N HN -0.314 nan 8.380 nan 0.000 0.517 706 S N -0.604 115.197 115.700 0.167 0.000 2.383 706 S HA -0.191 4.409 4.470 0.217 0.000 0.229 706 S C 0.967 175.653 174.600 0.143 0.000 1.030 706 S CA 1.742 60.040 58.200 0.163 0.000 1.002 706 S CB -0.637 62.669 63.200 0.176 0.000 0.829 706 S HN 0.774 nan 8.310 nan 0.000 0.467 707 D N 0.864 121.339 120.400 0.125 0.000 2.117 707 D HA -0.125 4.645 4.640 0.217 0.000 0.197 707 D C 2.006 178.360 176.300 0.090 0.000 0.987 707 D CA 1.179 55.243 54.000 0.108 0.000 0.829 707 D CB -0.016 40.842 40.800 0.097 0.000 0.961 707 D HN 0.434 nan 8.370 nan 0.000 0.460 708 E N -0.465 119.782 120.200 0.077 0.000 2.106 708 E HA -0.085 4.395 4.350 0.217 0.000 0.192 708 E C 2.195 178.821 176.600 0.043 0.000 0.984 708 E CA 0.816 57.244 56.400 0.047 0.000 0.806 708 E CB -0.203 29.514 29.700 0.029 0.000 0.750 708 E HN 0.419 nan 8.360 nan 0.000 0.458 709 G N 1.538 110.392 108.800 0.090 0.000 2.418 709 G HA2 -0.243 3.847 3.960 0.217 0.000 0.217 709 G HA3 -0.243 3.847 3.960 0.217 0.000 0.217 709 G C 1.613 176.628 174.900 0.192 0.000 1.158 709 G CA 0.558 45.752 45.100 0.157 0.000 0.771 709 G HN 0.113 nan 8.290 nan 0.000 0.545 710 I N 0.251 120.916 120.570 0.158 0.000 2.226 710 I HA -0.185 4.115 4.170 0.217 0.000 0.245 710 I C 2.986 179.176 176.117 0.121 0.000 1.100 710 I CA 0.982 62.371 61.300 0.149 0.000 1.374 710 I CB -0.131 37.946 38.000 0.129 0.000 1.057 710 I HN 0.100 nan 8.210 nan 0.000 0.413 711 Q N 0.267 120.120 119.800 0.087 0.000 2.124 711 Q HA -0.211 4.259 4.340 0.217 0.000 0.202 711 Q C 2.258 178.290 176.000 0.053 0.000 0.977 711 Q CA 1.378 57.218 55.803 0.060 0.000 0.850 711 Q CB -0.464 28.298 28.738 0.041 0.000 0.901 711 Q HN 0.479 nan 8.270 nan 0.000 0.429 712 R N 0.132 120.652 120.500 0.034 0.000 2.092 712 R HA -0.081 4.389 4.340 0.217 0.000 0.231 712 R C 2.206 178.603 176.300 0.163 0.000 1.119 712 R CA 0.912 57.001 56.100 -0.018 0.000 0.970 712 R CB 0.044 30.148 30.300 -0.325 0.000 0.864 712 R HN 0.053 nan 8.270 nan 0.000 0.440 713 V N 1.254 121.338 119.914 0.284 0.000 2.343 713 V HA -0.258 3.992 4.120 0.217 0.000 0.247 713 V C 2.268 178.465 176.094 0.170 0.000 1.051 713 V CA 1.703 64.191 62.300 0.313 0.000 1.036 713 V CB -0.364 31.629 31.823 0.284 0.000 0.654 713 V HN 0.350 nan 8.190 nan 0.000 0.451 714 L N 0.385 121.676 121.223 0.113 0.000 2.201 714 L HA -0.109 4.361 4.340 0.217 0.000 0.212 714 L C 2.403 179.304 176.870 0.052 0.000 1.105 714 L CA 1.951 56.828 54.840 0.062 0.000 0.775 714 L CB -0.617 41.472 42.059 0.050 0.000 0.913 714 L HN 0.614 nan 8.230 nan 0.000 0.440 715 T N -5.913 108.679 114.554 0.063 0.000 2.985 715 T HA 0.120 4.600 4.350 0.217 0.000 0.254 715 T C 0.681 175.416 174.700 0.057 0.000 1.021 715 T CA 0.335 62.463 62.100 0.047 0.000 0.957 715 T CB 0.119 69.006 68.868 0.031 0.000 1.047 715 T HN 0.286 nan 8.240 nan 0.000 0.511 716 T N -0.991 113.619 114.554 0.094 0.000 2.865 716 T HA 0.520 5.000 4.350 0.217 0.000 0.294 716 T C -1.727 173.087 174.700 0.190 0.000 1.119 716 T CA -0.775 61.394 62.100 0.115 0.000 1.007 716 T CB 1.652 70.576 68.868 0.093 0.000 1.225 716 T HN -0.165 nan 8.240 nan 0.000 0.515 717 D N 1.700 122.219 120.400 0.199 0.000 2.498 717 D HA 0.318 5.088 4.640 0.217 0.000 0.229 717 D C -1.227 175.276 176.300 0.338 0.000 1.188 717 D CA 0.511 54.672 54.000 0.269 0.000 1.028 717 D CB -0.673 40.250 40.800 0.204 0.000 1.087 717 D HN 0.506 nan 8.370 nan 0.000 0.510 718 Y N 0.573 121.019 120.300 0.243 0.000 2.470 718 Y HA 0.528 5.207 4.550 0.215 0.000 0.341 718 Y C -1.507 174.536 175.900 0.238 0.000 1.021 718 Y CA -1.122 57.088 58.100 0.183 0.000 1.025 718 Y CB 1.464 40.005 38.460 0.135 0.000 1.266 718 Y HN 0.206 nan 8.280 nan 0.000 0.448 719 A N 5.581 128.107 122.820 -0.490 0.000 2.342 719 A HA 0.698 5.148 4.320 0.217 0.000 0.323 719 A C -2.200 175.026 177.584 -0.598 0.000 1.125 719 A CA -0.691 51.128 52.037 -0.362 0.000 0.785 719 A CB 1.248 19.961 19.000 -0.479 0.000 1.221 719 A HN 0.746 nan 8.150 nan 0.000 0.463 720 L N 3.041 124.146 121.223 -0.196 0.000 2.296 720 L HA 0.487 4.957 4.340 0.217 0.000 0.286 720 L C -0.948 175.919 176.870 -0.004 0.000 1.023 720 L CA -0.510 54.306 54.840 -0.041 0.000 0.812 720 L CB 1.178 43.355 42.059 0.198 0.000 1.223 720 L HN 0.555 nan 8.230 nan 0.000 0.421 721 L N 6.621 127.852 121.223 0.013 0.000 2.283 721 L HA 0.393 4.863 4.340 0.217 0.000 0.287 721 L C -0.150 176.773 176.870 0.088 0.000 1.073 721 L CA 0.389 55.259 54.840 0.050 0.000 0.822 721 L CB 0.590 42.702 42.059 0.089 0.000 1.186 721 L HN 0.823 nan 8.230 nan 0.000 0.436 722 M N 2.909 122.547 119.600 0.064 0.000 2.501 722 M HA 0.378 4.987 4.480 0.217 0.000 0.293 722 M C -0.674 175.652 176.300 0.044 0.000 1.192 722 M CA -0.644 54.702 55.300 0.075 0.000 0.886 722 M CB 2.766 35.432 32.600 0.111 0.000 1.710 722 M HN 0.486 nan 8.290 nan 0.000 0.457 723 E N 1.289 121.519 120.200 0.050 0.000 2.392 723 E HA 0.064 4.544 4.350 0.217 0.000 0.264 723 E C 0.851 177.501 176.600 0.083 0.000 1.024 723 E CA 0.231 56.648 56.400 0.029 0.000 0.903 723 E CB 0.871 30.602 29.700 0.053 0.000 0.963 723 E HN 0.789 nan 8.360 nan 0.000 0.432 724 S N 1.589 117.303 115.700 0.023 0.000 2.400 724 S HA -0.225 4.375 4.470 0.217 0.000 0.232 724 S C 1.893 176.572 174.600 0.131 0.000 1.025 724 S CA 1.707 59.934 58.200 0.046 0.000 0.993 724 S CB -0.643 62.544 63.200 -0.022 0.000 0.808 724 S HN 0.698 nan 8.310 nan 0.000 0.478 725 T N -0.190 114.466 114.554 0.170 0.000 2.904 725 T HA 0.039 4.519 4.350 0.217 0.000 0.267 725 T C 1.959 177.017 174.700 0.597 0.000 1.059 725 T CA 1.304 63.601 62.100 0.327 0.000 1.137 725 T CB -0.734 68.297 68.868 0.272 0.000 0.879 725 T HN 0.404 nan 8.240 nan 0.000 0.467 726 S N 1.342 117.332 115.700 0.484 0.000 2.387 726 S HA 0.182 4.782 4.470 0.217 0.000 0.226 726 S C 1.986 176.788 174.600 0.336 0.000 1.026 726 S CA 0.643 59.102 58.200 0.432 0.000 0.972 726 S CB -0.413 63.012 63.200 0.375 0.000 0.814 726 S HN 0.466 nan 8.310 nan 0.000 0.477 727 I N 1.667 122.391 120.570 0.255 0.000 2.179 727 I HA -0.202 4.098 4.170 0.217 0.000 0.242 727 I C 2.716 178.955 176.117 0.205 0.000 1.088 727 I CA 1.327 62.741 61.300 0.190 0.000 1.357 727 I CB -0.391 37.688 38.000 0.132 0.000 1.051 727 I HN 0.379 nan 8.210 nan 0.000 0.409 728 E N 0.627 120.983 120.200 0.260 0.000 2.085 728 E HA -0.307 4.173 4.350 0.217 0.000 0.194 728 E C 2.260 179.059 176.600 0.331 0.000 0.994 728 E CA 1.687 58.256 56.400 0.283 0.000 0.801 728 E CB -0.196 29.693 29.700 0.314 0.000 0.743 728 E HN 0.511 nan 8.360 nan 0.000 0.453 729 Y N 0.709 121.162 120.300 0.254 0.000 2.133 729 Y HA -0.198 4.482 4.550 0.217 0.000 0.287 729 Y C 2.108 178.007 175.900 -0.001 0.000 1.134 729 Y CA 1.770 59.866 58.100 -0.008 0.000 1.133 729 Y CB -0.341 37.918 38.460 -0.335 0.000 0.987 729 Y HN -0.090 nan 8.280 nan 0.000 0.502 730 V N -0.046 119.891 119.914 0.038 0.000 2.427 730 V HA -0.257 3.993 4.120 0.217 0.000 0.248 730 V C 2.392 178.448 176.094 -0.065 0.000 1.051 730 V CA 2.212 64.481 62.300 -0.053 0.000 1.048 730 V CB -1.565 30.314 31.823 0.094 0.000 0.666 730 V HN 0.671 nan 8.190 nan 0.000 0.456 731 T N -2.733 111.822 114.554 0.001 0.000 3.035 731 T HA -0.117 4.363 4.350 0.217 0.000 0.268 731 T C 1.599 176.285 174.700 -0.024 0.000 1.109 731 T CA 0.650 62.753 62.100 0.004 0.000 1.119 731 T CB -0.182 68.710 68.868 0.039 0.000 0.900 731 T HN 0.351 nan 8.240 nan 0.000 0.503 732 Q N 0.499 120.266 119.800 -0.055 0.000 2.403 732 Q HA 0.274 4.744 4.340 0.217 0.000 0.203 732 Q C 1.596 177.523 176.000 -0.121 0.000 0.932 732 Q CA 0.332 56.096 55.803 -0.065 0.000 0.945 732 Q CB 0.268 28.988 28.738 -0.030 0.000 1.045 732 Q HN 0.640 nan 8.270 nan 0.000 0.511 733 R N -1.018 119.385 120.500 -0.163 0.000 2.507 733 R HA 0.159 4.629 4.340 0.217 0.000 0.230 733 R C 0.284 176.528 176.300 -0.094 0.000 0.897 733 R CA -0.076 55.926 56.100 -0.164 0.000 1.006 733 R CB 0.718 30.845 30.300 -0.289 0.000 1.341 733 R HN -0.084 nan 8.270 nan 0.000 0.604 734 N N 0.506 119.164 118.700 -0.070 0.000 2.524 734 N HA 0.103 4.973 4.740 0.217 0.000 0.261 734 N C -0.096 175.400 175.510 -0.024 0.000 0.998 734 N CA -0.367 52.662 53.050 -0.035 0.000 0.915 734 N CB 1.351 39.828 38.487 -0.017 0.000 1.187 734 N HN 0.057 nan 8.380 nan 0.000 0.507 735 c N 2.317 120.903 118.600 -0.022 0.000 2.539 735 c HA 0.125 4.824 4.570 0.217 0.000 0.271 735 c C 1.747 175.827 174.090 -0.017 0.000 1.412 735 c CA -0.077 56.241 56.329 -0.018 0.000 1.729 735 c CB -1.769 40.731 42.510 -0.016 0.000 1.739 735 c HN 0.708 nan 8.230 nan 0.000 0.570 736 N N 0.248 118.937 118.700 -0.018 0.000 2.412 736 N HA 0.159 5.029 4.740 0.217 0.000 0.184 736 N C 0.018 175.509 175.510 -0.032 0.000 1.101 736 N CA 0.275 53.309 53.050 -0.026 0.000 0.881 736 N CB 0.196 38.669 38.487 -0.024 0.000 0.969 736 N HN 0.489 nan 8.380 nan 0.000 0.459 737 L N -0.466 120.749 121.223 -0.013 0.000 2.334 737 L HA 0.516 4.986 4.340 0.217 0.000 0.272 737 L C 0.070 176.948 176.870 0.013 0.000 1.020 737 L CA -0.495 54.347 54.840 0.003 0.000 0.812 737 L CB 2.040 44.117 42.059 0.029 0.000 1.264 737 L HN -0.150 nan 8.230 nan 0.000 0.439 738 T N 0.474 115.047 114.554 0.031 0.000 2.868 738 T HA 0.200 4.680 4.350 0.217 0.000 0.306 738 T C -1.254 173.489 174.700 0.071 0.000 1.224 738 T CA -0.508 61.618 62.100 0.043 0.000 1.012 738 T CB 1.975 70.861 68.868 0.029 0.000 1.221 738 T HN 0.632 nan 8.240 nan 0.000 0.499 739 Q N 3.116 122.953 119.800 0.062 0.000 2.286 739 Q HA 0.444 4.914 4.340 0.217 0.000 0.257 739 Q C -0.739 175.296 176.000 0.058 0.000 0.941 739 Q CA -0.605 55.235 55.803 0.062 0.000 0.912 739 Q CB 0.466 29.234 28.738 0.051 0.000 1.192 739 Q HN 0.484 nan 8.270 nan 0.000 0.410 740 I N 4.247 124.851 120.570 0.057 0.000 2.321 740 I HA 0.434 4.733 4.170 0.217 0.000 0.291 740 I C 0.962 177.088 176.117 0.014 0.000 0.998 740 I CA 0.577 61.902 61.300 0.042 0.000 1.227 740 I CB -0.023 37.999 38.000 0.037 0.000 1.368 740 I HN 0.960 nan 8.210 nan 0.000 0.466 741 G N 4.996 113.804 108.800 0.013 0.000 2.698 741 G HA2 -0.035 4.054 3.960 0.217 0.000 0.233 741 G HA3 -0.035 4.054 3.960 0.217 0.000 0.233 741 G C 0.078 174.979 174.900 0.003 0.000 1.352 741 G CA -0.273 44.831 45.100 0.006 0.000 0.879 741 G HN 0.997 nan 8.290 nan 0.000 0.567 742 G N -1.780 107.019 108.800 -0.002 0.000 2.857 742 G HA2 0.695 4.785 3.960 0.217 0.000 0.217 742 G HA3 0.695 4.785 3.960 0.217 0.000 0.217 742 G C -0.700 174.184 174.900 -0.027 0.000 1.357 742 G CA -0.616 44.477 45.100 -0.011 0.000 1.033 742 G HN 0.921 nan 8.290 nan 0.000 0.571 743 L N 0.575 121.772 121.223 -0.043 0.000 2.305 743 L HA 0.348 4.818 4.340 0.217 0.000 0.281 743 L C 1.538 178.357 176.870 -0.086 0.000 1.085 743 L CA -0.200 54.592 54.840 -0.080 0.000 0.813 743 L CB 1.568 43.571 42.059 -0.093 0.000 1.157 743 L HN 0.592 nan 8.230 nan 0.000 0.436 744 I N -1.074 119.405 120.570 -0.152 0.000 3.603 744 I HA 0.238 4.538 4.170 0.217 0.000 0.297 744 I C -0.193 175.817 176.117 -0.177 0.000 1.269 744 I CA 0.221 61.437 61.300 -0.140 0.000 1.361 744 I CB 0.129 37.996 38.000 -0.221 0.000 1.063 744 I HN 0.625 nan 8.210 nan 0.000 0.448 745 D N 0.419 120.666 120.400 -0.254 0.000 2.759 745 D HA 0.444 5.214 4.640 0.217 0.000 0.321 745 D C -1.024 175.168 176.300 -0.179 0.000 1.267 745 D CA -0.592 53.287 54.000 -0.201 0.000 0.933 745 D CB 1.668 42.298 40.800 -0.283 0.000 1.431 745 D HN -0.049 nan 8.370 nan 0.000 0.504 746 S N -1.053 114.558 115.700 -0.149 0.000 2.572 746 S HA 0.671 5.271 4.470 0.217 0.000 0.274 746 S C -1.269 173.233 174.600 -0.163 0.000 1.150 746 S CA -0.673 57.434 58.200 -0.155 0.000 0.944 746 S CB 0.528 63.658 63.200 -0.117 0.000 1.071 746 S HN 0.772 nan 8.310 nan 0.000 0.479 747 K N 2.025 122.298 120.400 -0.212 0.000 2.544 747 K HA 0.698 5.148 4.320 0.217 0.000 0.282 747 K C -0.555 175.857 176.600 -0.314 0.000 1.020 747 K CA -1.132 55.018 56.287 -0.229 0.000 0.830 747 K CB 0.649 33.021 32.500 -0.214 0.000 1.521 747 K HN 0.710 nan 8.250 nan 0.000 0.376 748 G N -0.136 108.460 108.800 -0.341 0.000 2.574 748 G HA2 0.595 4.685 3.960 0.217 0.000 0.299 748 G HA3 0.595 4.685 3.960 0.217 0.000 0.299 748 G C -1.875 172.763 174.900 -0.436 0.000 1.298 748 G CA -0.570 44.279 45.100 -0.419 0.000 0.952 748 G HN 0.281 nan 8.290 nan 0.000 0.477 749 Y N -0.117 119.873 120.300 -0.516 0.000 2.308 749 Y HA 0.648 5.322 4.550 0.208 0.000 0.329 749 Y C 0.916 176.355 175.900 -0.770 0.000 1.111 749 Y CA -0.855 56.849 58.100 -0.660 0.000 1.179 749 Y CB 1.893 39.802 38.460 -0.918 0.000 1.201 749 Y HN 0.686 nan 8.280 nan 0.000 0.483 750 G N 1.074 109.796 108.800 -0.130 0.000 2.605 750 G HA2 0.544 4.633 3.960 0.217 0.000 0.296 750 G HA3 0.544 4.633 3.960 0.217 0.000 0.296 750 G C -1.609 173.602 174.900 0.519 0.000 1.304 750 G CA -0.886 44.329 45.100 0.191 0.000 0.941 750 G HN 0.407 nan 8.290 nan 0.000 0.475 751 V N 0.574 120.792 119.914 0.507 0.000 2.508 751 V HA 0.504 4.754 4.120 0.217 0.000 0.281 751 V C 1.205 177.415 176.094 0.193 0.000 1.041 751 V CA 0.153 62.642 62.300 0.315 0.000 1.016 751 V CB 0.984 32.925 31.823 0.198 0.000 0.984 751 V HN 0.894 nan 8.190 nan 0.000 0.478 752 G N 3.426 112.244 108.800 0.030 0.000 2.377 752 G HA2 0.627 4.716 3.960 0.217 0.000 0.299 752 G HA3 0.627 4.716 3.960 0.217 0.000 0.299 752 G C -0.101 174.671 174.900 -0.213 0.000 1.150 752 G CA 0.024 44.972 45.100 -0.253 0.000 0.847 752 G HN 0.875 nan 8.290 nan 0.000 0.501 753 T N -0.029 114.367 114.554 -0.264 0.000 2.896 753 T HA 0.704 5.184 4.350 0.217 0.000 0.297 753 T C -3.172 171.365 174.700 -0.271 0.000 1.108 753 T CA -1.905 60.068 62.100 -0.212 0.000 1.004 753 T CB 2.538 71.341 68.868 -0.108 0.000 1.159 753 T HN 0.238 nan 8.240 nan 0.000 0.499 754 P HA 0.275 nan 4.420 nan 0.000 0.269 754 P C 0.058 177.229 177.300 -0.215 0.000 1.215 754 P CA -0.538 62.348 63.100 -0.356 0.000 0.780 754 P CB 0.253 31.511 31.700 -0.736 0.000 0.898 755 I N 1.669 122.146 120.570 -0.154 0.000 2.845 755 I HA -0.050 4.250 4.170 0.217 0.000 0.296 755 I C 1.627 177.723 176.117 -0.034 0.000 1.216 755 I CA 1.457 62.705 61.300 -0.086 0.000 1.438 755 I CB -0.590 37.373 38.000 -0.061 0.000 1.342 755 I HN 0.752 nan 8.210 nan 0.000 0.577 756 G N 3.986 112.767 108.800 -0.033 0.000 2.179 756 G HA2 -0.296 3.794 3.960 0.217 0.000 0.260 756 G HA3 -0.296 3.794 3.960 0.217 0.000 0.260 756 G C 0.482 175.368 174.900 -0.023 0.000 0.977 756 G CA 0.365 45.455 45.100 -0.016 0.000 0.641 756 G HN 0.748 nan 8.290 nan 0.000 0.533 757 S N 1.297 116.974 115.700 -0.039 0.000 2.552 757 S HA 0.381 4.981 4.470 0.217 0.000 0.289 757 S C 0.050 174.607 174.600 -0.071 0.000 1.304 757 S CA 0.059 58.238 58.200 -0.035 0.000 1.063 757 S CB 1.067 64.259 63.200 -0.014 0.000 0.848 757 S HN 0.276 nan 8.310 nan 0.000 0.499 758 P HA 0.063 nan 4.420 nan 0.000 0.245 758 P C -0.003 177.060 177.300 -0.395 0.000 1.212 758 P CA 0.572 63.498 63.100 -0.292 0.000 0.774 758 P CB -0.112 31.346 31.700 -0.402 0.000 0.999 759 Y N -0.842 119.433 120.300 -0.042 0.000 2.507 759 Y HA 0.205 4.883 4.550 0.214 0.000 0.263 759 Y C 2.714 178.607 175.900 -0.011 0.000 1.093 759 Y CA -0.125 57.954 58.100 -0.034 0.000 1.285 759 Y CB -0.431 37.972 38.460 -0.094 0.000 1.115 759 Y HN -0.200 nan 8.280 nan 0.000 0.533 760 R N 1.233 121.791 120.500 0.097 0.000 2.083 760 R HA -0.176 4.294 4.340 0.217 0.000 0.237 760 R C 0.988 177.334 176.300 0.077 0.000 1.137 760 R CA 2.159 58.304 56.100 0.074 0.000 0.951 760 R CB -0.489 29.830 30.300 0.032 0.000 0.851 760 R HN 0.313 nan 8.270 nan 0.000 0.434 761 D N 0.462 120.893 120.400 0.052 0.000 2.117 761 D HA -0.116 4.654 4.640 0.217 0.000 0.198 761 D C 1.926 178.265 176.300 0.065 0.000 0.982 761 D CA 1.094 55.124 54.000 0.049 0.000 0.828 761 D CB -0.061 40.754 40.800 0.025 0.000 0.967 761 D HN 0.296 nan 8.370 nan 0.000 0.464 762 K N 0.315 120.761 120.400 0.076 0.000 2.103 762 K HA -0.081 4.369 4.320 0.217 0.000 0.207 762 K C 2.297 178.972 176.600 0.124 0.000 1.048 762 K CA 0.665 57.014 56.287 0.103 0.000 0.930 762 K CB -0.041 32.541 32.500 0.136 0.000 0.716 762 K HN 0.170 nan 8.250 nan 0.000 0.444 763 I N 0.612 121.266 120.570 0.141 0.000 2.252 763 I HA -0.258 4.042 4.170 0.217 0.000 0.245 763 I C 2.263 178.451 176.117 0.118 0.000 1.102 763 I CA 1.199 62.581 61.300 0.136 0.000 1.385 763 I CB -0.379 37.703 38.000 0.136 0.000 1.064 763 I HN 0.157 nan 8.210 nan 0.000 0.414 764 T N 1.188 115.808 114.554 0.110 0.000 2.684 764 T HA -0.159 4.321 4.350 0.217 0.000 0.267 764 T C 1.899 176.651 174.700 0.087 0.000 1.036 764 T CA 1.560 63.722 62.100 0.103 0.000 1.148 764 T CB -0.281 68.639 68.868 0.088 0.000 0.863 764 T HN 0.228 nan 8.240 nan 0.000 0.436 765 I N 1.193 121.808 120.570 0.075 0.000 2.226 765 I HA -0.189 4.111 4.170 0.217 0.000 0.245 765 I C 2.880 179.035 176.117 0.063 0.000 1.100 765 I CA 1.116 62.453 61.300 0.062 0.000 1.374 765 I CB -0.493 37.539 38.000 0.054 0.000 1.057 765 I HN 0.188 nan 8.210 nan 0.000 0.413 766 A N 1.064 123.926 122.820 0.070 0.000 1.883 766 A HA -0.201 4.249 4.320 0.217 0.000 0.217 766 A C 2.323 179.944 177.584 0.061 0.000 1.186 766 A CA 1.647 53.719 52.037 0.059 0.000 0.624 766 A CB -0.882 18.155 19.000 0.061 0.000 0.822 766 A HN 0.383 nan 8.150 nan 0.000 0.444 767 I N -0.382 120.239 120.570 0.085 0.000 2.226 767 I HA -0.272 4.028 4.170 0.217 0.000 0.245 767 I C 2.387 178.564 176.117 0.100 0.000 1.100 767 I CA 1.179 62.545 61.300 0.109 0.000 1.374 767 I CB -0.297 37.803 38.000 0.168 0.000 1.057 767 I HN 0.311 nan 8.210 nan 0.000 0.413 768 L N 0.052 121.325 121.223 0.084 0.000 2.083 768 L HA -0.267 4.203 4.340 0.217 0.000 0.209 768 L C 2.686 179.590 176.870 0.056 0.000 1.083 768 L CA 1.416 56.296 54.840 0.067 0.000 0.752 768 L CB -0.643 41.449 42.059 0.055 0.000 0.899 768 L HN 0.395 nan 8.230 nan 0.000 0.433 769 Q N 0.582 120.413 119.800 0.051 0.000 2.050 769 Q HA -0.217 4.253 4.340 0.217 0.000 0.202 769 Q C 2.371 178.396 176.000 0.042 0.000 0.980 769 Q CA 1.599 57.426 55.803 0.040 0.000 0.840 769 Q CB -0.077 28.681 28.738 0.034 0.000 0.898 769 Q HN 0.517 nan 8.270 nan 0.000 0.424 770 L N 0.639 121.890 121.223 0.047 0.000 2.083 770 L HA -0.216 4.254 4.340 0.217 0.000 0.209 770 L C 2.832 179.744 176.870 0.069 0.000 1.083 770 L CA 1.561 56.429 54.840 0.048 0.000 0.752 770 L CB -0.587 41.495 42.059 0.037 0.000 0.899 770 L HN 0.431 nan 8.230 nan 0.000 0.433 771 Q N 0.762 120.611 119.800 0.082 0.000 1.993 771 Q HA -0.250 4.220 4.340 0.217 0.000 0.202 771 Q C 1.974 178.012 176.000 0.063 0.000 0.984 771 Q CA 1.938 57.794 55.803 0.088 0.000 0.837 771 Q CB -0.069 28.723 28.738 0.090 0.000 0.902 771 Q HN 0.523 nan 8.270 nan 0.000 0.423 772 E N 0.356 120.584 120.200 0.048 0.000 2.110 772 E HA -0.193 4.287 4.350 0.217 0.000 0.193 772 E C 1.811 178.430 176.600 0.032 0.000 0.988 772 E CA 1.311 57.730 56.400 0.033 0.000 0.804 772 E CB 0.022 29.738 29.700 0.028 0.000 0.745 772 E HN 0.503 nan 8.360 nan 0.000 0.458 773 E N -0.636 119.587 120.200 0.038 0.000 2.427 773 E HA -0.020 4.460 4.350 0.217 0.000 0.196 773 E C 1.065 177.694 176.600 0.048 0.000 1.028 773 E CA 0.347 56.769 56.400 0.036 0.000 0.864 773 E CB 0.281 30.000 29.700 0.032 0.000 0.813 773 E HN 0.400 nan 8.360 nan 0.000 0.514 774 G N 1.927 110.765 108.800 0.064 0.000 2.157 774 G HA2 -0.342 3.748 3.960 0.217 0.000 0.248 774 G HA3 -0.342 3.748 3.960 0.217 0.000 0.248 774 G C 1.043 176.020 174.900 0.128 0.000 0.979 774 G CA 0.690 45.849 45.100 0.099 0.000 0.650 774 G HN 0.179 nan 8.290 nan 0.000 0.529 775 K N 0.534 120.989 120.400 0.091 0.000 2.097 775 K HA 0.248 4.698 4.320 0.217 0.000 0.205 775 K C 2.492 179.148 176.600 0.094 0.000 1.050 775 K CA 1.622 57.952 56.287 0.073 0.000 0.938 775 K CB -0.408 32.115 32.500 0.038 0.000 0.718 775 K HN 0.477 nan 8.250 nan 0.000 0.442 776 L N -0.435 120.867 121.223 0.131 0.000 2.093 776 L HA -0.156 4.314 4.340 0.217 0.000 0.208 776 L C 2.389 179.412 176.870 0.255 0.000 1.085 776 L CA 1.598 56.556 54.840 0.197 0.000 0.755 776 L CB -0.624 41.579 42.059 0.239 0.000 0.904 776 L HN 0.371 nan 8.230 nan 0.000 0.435 777 H N 0.333 119.476 119.070 0.122 0.000 2.321 777 H HA -0.167 4.518 4.556 0.215 0.000 0.300 777 H C 2.304 177.698 175.328 0.110 0.000 1.087 777 H CA 1.841 57.946 56.048 0.095 0.000 1.319 777 H CB -0.009 29.786 29.762 0.055 0.000 1.379 777 H HN 0.112 nan 8.280 nan 0.000 0.501 778 M N -0.690 118.926 119.600 0.026 0.000 2.108 778 M HA -0.202 4.408 4.480 0.217 0.000 0.261 778 M C 2.440 178.760 176.300 0.033 0.000 1.066 778 M CA 1.940 57.227 55.300 -0.022 0.000 1.107 778 M CB -0.217 32.403 32.600 0.034 0.000 1.356 778 M HN 0.352 nan 8.290 nan 0.000 0.406 779 M N -0.360 119.314 119.600 0.123 0.000 2.117 779 M HA -0.206 4.404 4.480 0.217 0.000 0.262 779 M C 2.218 178.835 176.300 0.527 0.000 1.065 779 M CA 1.583 57.033 55.300 0.250 0.000 1.114 779 M CB -0.338 32.294 32.600 0.052 0.000 1.361 779 M HN 0.101 nan 8.290 nan 0.000 0.408 780 K N 0.752 121.420 120.400 0.447 0.000 2.026 780 K HA -0.150 4.299 4.320 0.217 0.000 0.208 780 K C 1.675 178.438 176.600 0.271 0.000 1.048 780 K CA 1.482 57.962 56.287 0.322 0.000 0.929 780 K CB -0.049 32.421 32.500 -0.051 0.000 0.713 780 K HN 0.294 nan 8.250 nan 0.000 0.439 781 E N 0.433 120.651 120.200 0.030 0.000 2.160 781 E HA -0.238 4.242 4.350 0.217 0.000 0.195 781 E C 1.945 178.595 176.600 0.083 0.000 0.991 781 E CA 1.159 57.563 56.400 0.007 0.000 0.810 781 E CB -0.042 29.567 29.700 -0.151 0.000 0.742 781 E HN 0.361 nan 8.360 nan 0.000 0.466 782 K N 0.210 120.644 120.400 0.057 0.000 2.025 782 K HA -0.159 4.291 4.320 0.217 0.000 0.207 782 K C 1.620 178.087 176.600 -0.222 0.000 1.049 782 K CA 1.335 57.528 56.287 -0.156 0.000 0.933 782 K CB -0.065 32.252 32.500 -0.305 0.000 0.714 782 K HN 0.111 nan 8.250 nan 0.000 0.438 783 W N -0.833 120.636 121.300 0.283 0.000 2.737 783 W HA 0.070 4.861 4.660 0.219 0.000 0.262 783 W C 1.884 178.495 176.519 0.154 0.000 1.282 783 W CA -0.410 57.049 57.345 0.189 0.000 1.386 783 W CB 0.057 29.601 29.460 0.141 0.000 1.099 783 W HN 0.167 nan 8.180 nan 0.000 0.621 784 W N -0.211 121.240 121.300 0.252 0.000 2.630 784 W HA 0.046 4.835 4.660 0.215 0.000 0.275 784 W C 1.915 178.513 176.519 0.131 0.000 1.192 784 W CA 0.962 58.452 57.345 0.242 0.000 1.410 784 W CB -0.630 28.930 29.460 0.168 0.000 1.075 784 W HN -0.286 nan 8.180 nan 0.000 0.581 785 R N 1.470 122.139 120.500 0.283 0.000 3.121 785 R HA -0.177 4.293 4.340 0.217 0.000 0.233 785 R C 0.261 176.630 176.300 0.114 0.000 0.884 785 R CA 1.234 57.415 56.100 0.134 0.000 0.600 785 R CB -2.895 27.437 30.300 0.053 0.000 1.023 785 R HN 0.249 nan 8.270 nan 0.000 0.482 786 G N -1.843 107.055 108.800 0.162 0.000 2.365 786 G HA2 0.547 4.637 3.960 0.217 0.000 0.249 786 G HA3 0.547 4.637 3.960 0.217 0.000 0.249 786 G C 0.812 175.752 174.900 0.068 0.000 1.288 786 G CA 0.853 46.025 45.100 0.119 0.000 0.887 786 G HN 2.084 nan 8.290 nan 0.000 0.524 787 N N 0.340 119.062 118.700 0.036 0.000 3.698 787 N HA 0.255 5.125 4.740 0.217 0.000 0.125 787 N C 0.951 176.464 175.510 0.005 0.000 0.925 787 N CA 0.556 53.619 53.050 0.022 0.000 3.056 787 N CB -0.538 37.963 38.487 0.022 0.000 1.281 787 N HN 1.075 nan 8.380 nan 0.000 0.799 788 G N -1.133 107.664 108.800 -0.005 0.000 2.848 788 G HA2 0.441 4.531 3.960 0.217 0.000 0.213 788 G HA3 0.441 4.531 3.960 0.217 0.000 0.213 788 G C 0.337 175.226 174.900 -0.018 0.000 1.101 788 G CA 0.977 46.065 45.100 -0.020 0.000 0.778 788 G HN 0.764 nan 8.290 nan 0.000 0.536 789 c N 0.277 118.871 118.600 -0.010 0.000 2.898 789 c HA 0.628 5.328 4.570 0.217 0.000 0.304 789 c C -1.940 172.149 174.090 -0.001 0.000 1.237 789 c CA -1.213 55.111 56.329 -0.008 0.000 1.529 789 c CB 1.454 43.958 42.510 -0.011 0.000 2.021 789 c HN 0.273 nan 8.230 nan 0.000 0.474 790 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 31.700 31.700 -0.000 0.000 0.726