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 3fvo_1_A 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 0.056 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 1.409 120.155 118.700 0.077 0.000 2.356 416 N HA 0.034 4.794 4.740 0.032 0.000 0.252 416 N C 0.424 175.989 175.510 0.092 0.000 1.241 416 N CA 0.340 53.452 53.050 0.103 0.000 0.861 416 N CB 0.334 38.911 38.487 0.152 0.000 1.075 416 N HN 0.731 nan 8.380 nan 0.000 0.461 417 R N 0.885 121.435 120.500 0.084 0.000 2.585 417 R HA -0.003 4.356 4.340 0.032 0.000 0.275 417 R C -0.359 175.971 176.300 0.051 0.000 1.018 417 R CA 0.162 56.297 56.100 0.059 0.000 1.072 417 R CB 0.259 30.590 30.300 0.052 0.000 0.953 417 R HN 0.416 nan 8.270 nan 0.000 0.419 418 T N 6.023 120.603 114.554 0.043 0.000 2.817 418 T HA 0.113 4.482 4.350 0.032 0.000 0.295 418 T C 0.351 175.054 174.700 0.005 0.000 0.958 418 T CA -0.108 62.022 62.100 0.050 0.000 1.157 418 T CB 0.198 69.090 68.868 0.040 0.000 0.898 418 T HN 0.372 nan 8.240 nan 0.000 0.536 419 L N 4.217 125.424 121.223 -0.026 0.000 2.380 419 L HA 0.396 4.755 4.340 0.032 0.000 0.273 419 L C 0.460 177.297 176.870 -0.055 0.000 1.138 419 L CA -0.518 54.219 54.840 -0.173 0.000 0.832 419 L CB 0.497 42.236 42.059 -0.534 0.000 1.124 419 L HN 0.522 nan 8.230 nan 0.000 0.454 420 I N 3.388 123.906 120.570 -0.088 0.000 2.325 420 I HA 0.193 4.382 4.170 0.032 0.000 0.291 420 I C -0.262 175.808 176.117 -0.079 0.000 1.019 420 I CA -0.437 60.837 61.300 -0.044 0.000 1.302 420 I CB 1.523 39.498 38.000 -0.042 0.000 1.401 420 I HN 0.224 nan 8.210 nan 0.000 0.485 421 V N 5.329 125.219 119.914 -0.039 0.000 2.370 421 V HA 0.219 4.358 4.120 0.032 0.000 0.283 421 V C 0.359 176.393 176.094 -0.099 0.000 1.023 421 V CA -0.472 61.776 62.300 -0.086 0.000 0.857 421 V CB 1.592 33.373 31.823 -0.071 0.000 0.985 421 V HN 0.741 nan 8.190 nan 0.000 0.443 422 T N 3.973 118.452 114.554 -0.126 0.000 2.856 422 T HA 0.562 4.931 4.350 0.032 0.000 0.292 422 T C -0.122 174.471 174.700 -0.177 0.000 0.980 422 T CA 0.250 62.266 62.100 -0.140 0.000 1.091 422 T CB 1.071 69.861 68.868 -0.130 0.000 0.936 422 T HN 0.933 nan 8.240 nan 0.000 0.503 423 T N 3.538 117.960 114.554 -0.220 0.000 2.645 423 T HA 0.713 5.083 4.350 0.032 0.000 0.300 423 T C -1.790 172.719 174.700 -0.318 0.000 1.210 423 T CA -0.639 61.297 62.100 -0.272 0.000 1.034 423 T CB 1.078 69.766 68.868 -0.300 0.000 1.537 423 T HN 0.681 nan 8.240 nan 0.000 0.492 424 I N 1.053 121.409 120.570 -0.356 0.000 2.827 424 I HA 0.509 4.699 4.170 0.032 0.000 0.298 424 I C -1.349 174.588 176.117 -0.299 0.000 1.235 424 I CA -1.189 59.895 61.300 -0.361 0.000 1.021 424 I CB 1.819 39.486 38.000 -0.555 0.000 1.259 424 I HN 0.596 nan 8.210 nan 0.000 0.427 425 L N 5.391 126.473 121.223 -0.235 0.000 2.418 425 L HA 0.330 4.690 4.340 0.032 0.000 0.274 425 L C -0.624 176.195 176.870 -0.084 0.000 1.135 425 L CA 0.465 55.196 54.840 -0.182 0.000 0.870 425 L CB 0.283 42.255 42.059 -0.146 0.000 1.154 425 L HN 0.466 nan 8.230 nan 0.000 0.462 426 E N 2.878 123.046 120.200 -0.054 0.000 2.367 426 E HA 0.193 4.563 4.350 0.032 0.000 0.292 426 E C -1.233 175.375 176.600 0.012 0.000 0.900 426 E CA -0.435 55.989 56.400 0.041 0.000 0.807 426 E CB 1.117 30.889 29.700 0.119 0.000 1.337 426 E HN 0.449 nan 8.360 nan 0.000 0.394 427 E N 4.818 124.971 120.200 -0.078 0.000 2.373 427 E HA 0.136 4.505 4.350 0.032 0.000 0.267 427 E C -1.725 174.473 176.600 -0.671 0.000 1.032 427 E CA -1.504 54.716 56.400 -0.300 0.000 0.889 427 E CB 0.860 30.440 29.700 -0.200 0.000 0.984 427 E HN 0.331 nan 8.360 nan 0.000 0.425 428 P HA 0.038 nan 4.420 nan 0.000 0.259 428 P C -0.167 176.650 177.300 -0.806 0.000 1.530 428 P CA 0.237 62.785 63.100 -0.920 0.000 1.022 428 P CB 0.074 31.123 31.700 -1.086 0.000 1.514 429 Y N -0.007 120.041 120.300 -0.421 0.000 2.206 429 Y HA 0.039 4.607 4.550 0.030 0.000 0.292 429 Y C 1.365 177.071 175.900 -0.324 0.000 1.123 429 Y CA 0.928 58.860 58.100 -0.279 0.000 1.142 429 Y CB -0.066 38.300 38.460 -0.158 0.000 1.006 429 Y HN -0.258 nan 8.280 nan 0.000 0.518 430 V N 1.458 121.294 119.914 -0.131 0.000 2.567 430 V HA 0.358 4.497 4.120 0.032 0.000 0.298 430 V C -0.668 175.321 176.094 -0.176 0.000 1.047 430 V CA -0.864 61.321 62.300 -0.191 0.000 0.880 430 V CB 1.530 33.207 31.823 -0.243 0.000 1.009 430 V HN 0.103 nan 8.190 nan 0.000 0.429 431 M N 3.350 122.874 119.600 -0.126 0.000 2.575 431 M HA 0.589 5.088 4.480 0.032 0.000 0.284 431 M C -1.524 174.784 176.300 0.015 0.000 1.253 431 M CA -0.762 54.495 55.300 -0.072 0.000 0.861 431 M CB 2.917 35.499 32.600 -0.030 0.000 1.733 431 M HN 0.461 nan 8.290 nan 0.000 0.462 432 Y N 1.390 121.768 120.300 0.130 0.000 2.465 432 Y HA 0.221 4.791 4.550 0.034 0.000 0.331 432 Y C 0.680 176.597 175.900 0.028 0.000 1.102 432 Y CA 0.132 58.267 58.100 0.059 0.000 1.358 432 Y CB 0.173 38.642 38.460 0.015 0.000 1.213 432 Y HN 0.495 nan 8.280 nan 0.000 0.525 433 R N 3.649 124.243 120.500 0.157 0.000 2.570 433 R HA 0.095 4.454 4.340 0.032 0.000 0.277 433 R C -0.704 175.635 176.300 0.065 0.000 1.039 433 R CA -0.289 55.871 56.100 0.099 0.000 1.065 433 R CB 0.360 30.693 30.300 0.056 0.000 0.964 433 R HN 0.614 nan 8.270 nan 0.000 0.428 434 K N 2.202 122.637 120.400 0.058 0.000 2.248 434 K HA 0.185 4.525 4.320 0.032 0.000 0.281 434 K C -0.774 175.827 176.600 0.002 0.000 1.054 434 K CA -0.183 56.119 56.287 0.025 0.000 0.903 434 K CB 1.695 34.217 32.500 0.036 0.000 1.077 434 K HN 0.449 nan 8.250 nan 0.000 0.474 435 S N 1.565 117.249 115.700 -0.026 0.000 2.556 435 S HA 0.207 4.697 4.470 0.032 0.000 0.271 435 S C -0.589 173.984 174.600 -0.045 0.000 1.135 435 S CA -0.794 57.384 58.200 -0.036 0.000 0.858 435 S CB 1.139 64.307 63.200 -0.054 0.000 1.114 435 S HN 0.553 nan 8.310 nan 0.000 0.468 436 D N 1.639 122.017 120.400 -0.036 0.000 2.340 436 D HA 0.232 4.891 4.640 0.032 0.000 0.220 436 D C -0.032 176.242 176.300 -0.043 0.000 1.039 436 D CA 0.617 54.596 54.000 -0.036 0.000 0.866 436 D CB 0.305 41.091 40.800 -0.023 0.000 0.913 436 D HN 0.231 nan 8.370 nan 0.000 0.523 437 K N 0.704 121.071 120.400 -0.055 0.000 2.395 437 K HA 0.475 4.814 4.320 0.032 0.000 0.247 437 K C -2.650 173.880 176.600 -0.118 0.000 0.973 437 K CA -1.994 54.256 56.287 -0.062 0.000 0.828 437 K CB 1.365 33.841 32.500 -0.039 0.000 1.272 437 K HN -0.232 nan 8.250 nan 0.000 0.439 438 P HA 0.196 nan 4.420 nan 0.000 0.268 438 P C -0.711 176.312 177.300 -0.460 0.000 1.205 438 P CA 0.004 62.903 63.100 -0.335 0.000 0.771 438 P CB 0.425 31.948 31.700 -0.296 0.000 0.858 439 L N 3.382 124.237 121.223 -0.613 0.000 2.365 439 L HA 0.528 4.888 4.340 0.032 0.000 0.273 439 L C -0.664 175.785 176.870 -0.702 0.000 1.000 439 L CA -0.806 53.740 54.840 -0.490 0.000 0.819 439 L CB 1.287 43.184 42.059 -0.269 0.000 1.284 439 L HN 0.353 nan 8.230 nan 0.000 0.418 440 Y N 0.298 120.561 120.300 -0.062 0.000 2.570 440 Y HA 0.721 5.290 4.550 0.032 0.000 0.345 440 Y C 0.909 176.779 175.900 -0.050 0.000 1.014 440 Y CA -0.056 58.012 58.100 -0.055 0.000 1.063 440 Y CB 1.815 40.255 38.460 -0.033 0.000 1.272 440 Y HN 0.778 nan 8.280 nan 0.000 0.477 441 G N 1.669 110.555 108.800 0.143 0.000 2.596 441 G HA2 -0.405 3.574 3.960 0.032 0.000 0.295 441 G HA3 -0.405 3.574 3.960 0.032 0.000 0.295 441 G C 0.820 175.775 174.900 0.092 0.000 1.240 441 G CA 0.736 45.903 45.100 0.112 0.000 0.985 441 G HN 0.690 nan 8.290 nan 0.000 0.555 442 N N 1.581 120.355 118.700 0.123 0.000 2.364 442 N HA -0.023 4.736 4.740 0.032 0.000 0.183 442 N C 1.549 177.132 175.510 0.121 0.000 1.022 442 N CA 1.502 54.676 53.050 0.208 0.000 0.883 442 N CB -0.356 38.208 38.487 0.128 0.000 0.965 442 N HN 0.532 nan 8.380 nan 0.000 0.438 443 D N 0.589 121.004 120.400 0.025 0.000 2.309 443 D HA -0.072 4.588 4.640 0.032 0.000 0.212 443 D C 1.554 177.793 176.300 -0.103 0.000 0.968 443 D CA 0.446 54.439 54.000 -0.012 0.000 0.882 443 D CB -0.069 40.724 40.800 -0.011 0.000 0.918 443 D HN 0.346 nan 8.370 nan 0.000 0.503 444 R N -0.532 119.801 120.500 -0.279 0.000 2.237 444 R HA 0.020 4.379 4.340 0.032 0.000 0.219 444 R C 0.085 176.088 176.300 -0.496 0.000 1.080 444 R CA 0.443 56.260 56.100 -0.472 0.000 0.995 444 R CB 0.078 29.923 30.300 -0.758 0.000 0.875 444 R HN 0.094 nan 8.270 nan 0.000 0.462 445 F N 0.425 120.406 119.950 0.051 0.000 2.522 445 F HA 0.334 4.881 4.527 0.033 0.000 0.324 445 F C 0.193 175.987 175.800 -0.010 0.000 1.077 445 F CA -1.374 56.617 58.000 -0.016 0.000 0.944 445 F CB 1.529 40.491 39.000 -0.064 0.000 1.175 445 F HN -0.067 nan 8.300 nan 0.000 0.468 446 E N 0.364 120.650 120.200 0.143 0.000 2.449 446 E HA 0.859 5.228 4.350 0.032 0.000 0.278 446 E C -0.661 175.779 176.600 -0.265 0.000 0.992 446 E CA -1.334 55.086 56.400 0.034 0.000 0.807 446 E CB 2.544 32.343 29.700 0.165 0.000 1.350 446 E HN 0.952 nan 8.360 nan 0.000 0.462 447 G N -0.210 108.168 108.800 -0.703 0.000 2.361 447 G HA2 -0.149 3.830 3.960 0.032 0.000 0.331 447 G HA3 -0.149 3.830 3.960 0.032 0.000 0.331 447 G C -0.489 173.578 174.900 -1.390 0.000 1.324 447 G CA -0.320 43.832 45.100 -1.579 0.000 0.984 447 G HN 0.676 nan 8.290 nan 0.000 0.586 448 Y N -0.186 119.181 120.300 -1.556 0.000 2.114 448 Y HA -0.204 4.363 4.550 0.028 0.000 0.282 448 Y C 3.002 178.733 175.900 -0.281 0.000 1.165 448 Y CA 3.229 60.911 58.100 -0.695 0.000 1.148 448 Y CB -0.282 38.032 38.460 -0.244 0.000 0.972 448 Y HN 0.547 nan 8.280 nan 0.000 0.504 449 C N -0.228 119.072 119.300 0.000 0.000 2.446 449 C HA -0.083 4.396 4.460 0.032 0.000 0.279 449 C C 2.602 177.489 174.990 -0.172 0.000 1.366 449 C CA 0.278 59.265 59.018 -0.051 0.000 1.763 449 C CB -1.254 26.488 27.740 0.003 0.000 1.929 449 C HN 0.581 nan 8.230 nan 0.000 0.509 450 L N 0.811 121.931 121.223 -0.172 0.000 2.072 450 L HA -0.068 4.292 4.340 0.032 0.000 0.205 450 L C 2.142 178.973 176.870 -0.065 0.000 1.079 450 L CA 1.967 56.755 54.840 -0.086 0.000 0.752 450 L CB -1.518 40.531 42.059 -0.016 0.000 0.906 450 L HN 0.304 nan 8.230 nan 0.000 0.436 451 D N -0.136 120.213 120.400 -0.085 0.000 2.117 451 D HA -0.183 4.477 4.640 0.032 0.000 0.197 451 D C 2.175 178.382 176.300 -0.154 0.000 0.987 451 D CA 0.769 54.745 54.000 -0.040 0.000 0.829 451 D CB -0.113 40.732 40.800 0.075 0.000 0.961 451 D HN 0.094 nan 8.370 nan 0.000 0.460 452 L N 0.514 121.562 121.223 -0.292 0.000 2.012 452 L HA -0.124 4.235 4.340 0.032 0.000 0.210 452 L C 2.122 178.846 176.870 -0.243 0.000 1.073 452 L CA 1.438 56.083 54.840 -0.325 0.000 0.748 452 L CB -0.626 41.159 42.059 -0.455 0.000 0.891 452 L HN 0.042 nan 8.230 nan 0.000 0.431 453 L N -0.767 120.302 121.223 -0.257 0.000 2.042 453 L HA -0.262 4.098 4.340 0.032 0.000 0.210 453 L C 2.597 179.315 176.870 -0.254 0.000 1.076 453 L CA 1.561 56.186 54.840 -0.358 0.000 0.749 453 L CB -0.463 41.249 42.059 -0.578 0.000 0.893 453 L HN 0.275 nan 8.230 nan 0.000 0.432 454 K N -0.587 119.765 120.400 -0.079 0.000 2.057 454 K HA -0.168 4.172 4.320 0.032 0.000 0.207 454 K C 2.050 178.609 176.600 -0.068 0.000 1.049 454 K CA 1.147 57.437 56.287 0.006 0.000 0.931 454 K CB -0.066 32.459 32.500 0.042 0.000 0.714 454 K HN 0.279 nan 8.250 nan 0.000 0.440 455 E N 1.007 121.152 120.200 -0.092 0.000 2.047 455 E HA -0.132 4.237 4.350 0.032 0.000 0.191 455 E C 2.214 178.749 176.600 -0.109 0.000 0.987 455 E CA 0.943 57.291 56.400 -0.087 0.000 0.799 455 E CB -0.205 29.446 29.700 -0.081 0.000 0.752 455 E HN 0.282 nan 8.360 nan 0.000 0.449 456 L N 1.509 122.651 121.223 -0.136 0.000 2.046 456 L HA -0.186 4.174 4.340 0.032 0.000 0.208 456 L C 2.751 179.475 176.870 -0.244 0.000 1.077 456 L CA 1.580 56.356 54.840 -0.107 0.000 0.747 456 L CB -0.621 41.411 42.059 -0.045 0.000 0.896 456 L HN 0.146 nan 8.230 nan 0.000 0.432 457 S N -0.611 114.781 115.700 -0.513 0.000 2.382 457 S HA -0.178 4.312 4.470 0.032 0.000 0.228 457 S C 1.743 176.046 174.600 -0.494 0.000 1.027 457 S CA 1.425 59.001 58.200 -1.040 0.000 0.991 457 S CB -0.551 62.132 63.200 -0.861 0.000 0.823 457 S HN 0.354 nan 8.310 nan 0.000 0.469 458 N N 1.779 120.333 118.700 -0.243 0.000 2.120 458 N HA 0.110 4.869 4.740 0.032 0.000 0.188 458 N C 1.566 177.025 175.510 -0.086 0.000 1.024 458 N CA 1.562 54.536 53.050 -0.126 0.000 0.852 458 N CB -0.489 37.954 38.487 -0.074 0.000 1.003 458 N HN 0.520 nan 8.380 nan 0.000 0.424 459 I N -0.662 119.863 120.570 -0.074 0.000 2.353 459 I HA -0.161 4.028 4.170 0.032 0.000 0.248 459 I C 1.237 177.370 176.117 0.026 0.000 1.119 459 I CA 0.727 62.019 61.300 -0.013 0.000 1.417 459 I CB 0.058 38.062 38.000 0.005 0.000 1.078 459 I HN 0.071 nan 8.210 nan 0.000 0.421 460 L N -0.042 121.203 121.223 0.036 0.000 2.477 460 L HA 0.270 4.629 4.340 0.032 0.000 0.220 460 L C 1.305 178.297 176.870 0.205 0.000 1.106 460 L CA 0.752 55.705 54.840 0.187 0.000 0.851 460 L CB -0.099 42.221 42.059 0.435 0.000 0.994 460 L HN 0.339 nan 8.230 nan 0.000 0.462 461 G N -0.110 108.722 108.800 0.055 0.000 2.255 461 G HA2 -0.258 3.722 3.960 0.032 0.000 0.239 461 G HA3 -0.258 3.722 3.960 0.032 0.000 0.239 461 G C -0.034 174.970 174.900 0.174 0.000 1.083 461 G CA 0.183 45.331 45.100 0.079 0.000 0.826 461 G HN 0.256 nan 8.290 nan 0.000 0.493 462 F N -1.123 118.875 119.950 0.079 0.000 2.603 462 F HA 0.870 5.413 4.527 0.026 0.000 0.317 462 F C -0.006 175.857 175.800 0.106 0.000 1.066 462 F CA -2.166 55.880 58.000 0.078 0.000 0.941 462 F CB 1.084 40.114 39.000 0.049 0.000 1.291 462 F HN 0.309 nan 8.300 nan 0.000 0.472 463 I N 0.612 121.359 120.570 0.295 0.000 2.947 463 I HA 0.842 5.031 4.170 0.032 0.000 0.314 463 I C -1.506 174.835 176.117 0.374 0.000 1.028 463 I CA -1.299 60.099 61.300 0.164 0.000 1.077 463 I CB 2.126 40.108 38.000 -0.031 0.000 1.274 463 I HN 0.875 nan 8.210 nan 0.000 0.485 464 Y N -0.652 119.757 120.300 0.181 0.000 2.625 464 Y HA 0.684 5.255 4.550 0.036 0.000 0.338 464 Y C -1.832 174.114 175.900 0.077 0.000 1.123 464 Y CA -1.343 56.845 58.100 0.146 0.000 1.046 464 Y CB 1.091 39.686 38.460 0.224 0.000 1.299 464 Y HN 0.389 nan 8.280 nan 0.000 0.464 465 D N 1.513 122.033 120.400 0.200 0.000 2.481 465 D HA 0.405 5.065 4.640 0.032 0.000 0.246 465 D C -1.081 175.317 176.300 0.164 0.000 1.109 465 D CA -0.377 53.697 54.000 0.124 0.000 0.845 465 D CB 2.647 43.488 40.800 0.069 0.000 1.160 465 D HN 0.481 nan 8.370 nan 0.000 0.534 466 V N 4.072 124.101 119.914 0.191 0.000 2.432 466 V HA 0.206 4.346 4.120 0.032 0.000 0.271 466 V C 0.247 176.370 176.094 0.048 0.000 1.046 466 V CA -0.209 62.150 62.300 0.099 0.000 0.945 466 V CB 0.655 32.533 31.823 0.091 0.000 0.992 466 V HN 0.220 nan 8.190 nan 0.000 0.471 467 K N 5.799 126.177 120.400 -0.037 0.000 2.450 467 K HA 0.519 4.858 4.320 0.032 0.000 0.257 467 K C -0.716 175.818 176.600 -0.110 0.000 0.953 467 K CA -0.596 55.675 56.287 -0.027 0.000 0.844 467 K CB 2.310 34.806 32.500 -0.006 0.000 1.103 467 K HN 0.496 nan 8.250 nan 0.000 0.429 468 L N 2.020 123.177 121.223 -0.109 0.000 2.455 468 L HA 0.088 4.447 4.340 0.032 0.000 0.272 468 L C 0.862 177.676 176.870 -0.093 0.000 1.174 468 L CA -0.483 54.268 54.840 -0.148 0.000 0.869 468 L CB 0.637 42.642 42.059 -0.089 0.000 1.130 468 L HN 0.267 nan 8.230 nan 0.000 0.474 469 V N 7.140 126.978 119.914 -0.127 0.000 2.509 469 V HA -0.000 4.139 4.120 0.032 0.000 0.297 469 V C -1.146 174.916 176.094 -0.053 0.000 1.014 469 V CA -0.803 61.440 62.300 -0.095 0.000 1.127 469 V CB 1.132 32.877 31.823 -0.130 0.000 0.925 469 V HN 0.665 nan 8.190 nan 0.000 0.480 470 P HA -0.148 nan 4.420 nan 0.000 0.216 470 P C 0.932 178.232 177.300 0.001 0.000 1.153 470 P CA 1.660 64.758 63.100 -0.003 0.000 0.858 470 P CB 0.052 31.755 31.700 0.005 0.000 0.789 471 D N -1.904 118.496 120.400 -0.001 0.000 2.340 471 D HA 0.074 4.733 4.640 0.032 0.000 0.220 471 D C 1.284 177.589 176.300 0.007 0.000 1.039 471 D CA 0.576 54.583 54.000 0.012 0.000 0.866 471 D CB -1.133 39.681 40.800 0.024 0.000 0.913 471 D HN 0.195 nan 8.370 nan 0.000 0.523 472 G N 0.244 109.033 108.800 -0.019 0.000 2.179 472 G HA2 -0.331 3.648 3.960 0.032 0.000 0.257 472 G HA3 -0.331 3.648 3.960 0.032 0.000 0.257 472 G C -0.000 174.881 174.900 -0.031 0.000 1.010 472 G CA 0.530 45.610 45.100 -0.033 0.000 0.736 472 G HN 0.513 nan 8.290 nan 0.000 0.513 473 K N -1.679 118.703 120.400 -0.029 0.000 2.267 473 K HA 0.609 4.949 4.320 0.032 0.000 0.246 473 K C 0.617 177.203 176.600 -0.022 0.000 0.954 473 K CA -1.096 55.212 56.287 0.036 0.000 0.824 473 K CB 1.279 33.835 32.500 0.093 0.000 1.167 473 K HN 0.013 nan 8.250 nan 0.000 0.431 474 Y N 0.678 121.006 120.300 0.046 0.000 2.153 474 Y HA 0.055 4.624 4.550 0.031 0.000 0.289 474 Y C 1.143 177.098 175.900 0.093 0.000 1.127 474 Y CA 1.218 59.345 58.100 0.046 0.000 1.131 474 Y CB 0.488 38.978 38.460 0.049 0.000 0.995 474 Y HN 0.782 nan 8.280 nan 0.000 0.505 475 G N -0.768 108.226 108.800 0.323 0.000 2.350 475 G HA2 0.465 4.444 3.960 0.032 0.000 0.274 475 G HA3 0.465 4.444 3.960 0.032 0.000 0.274 475 G C -1.740 173.420 174.900 0.433 0.000 1.621 475 G CA -0.527 44.787 45.100 0.356 0.000 0.935 475 G HN 0.451 nan 8.290 nan 0.000 0.694 476 A N 1.999 124.994 122.820 0.291 0.000 2.566 476 A HA 0.972 5.311 4.320 0.032 0.000 0.292 476 A C -0.314 177.009 177.584 -0.435 0.000 1.112 476 A CA -0.369 51.655 52.037 -0.021 0.000 0.707 476 A CB 1.693 20.690 19.000 -0.004 0.000 1.302 476 A HN 1.621 nan 8.150 nan 0.000 0.409 477 Q N 0.928 120.171 119.800 -0.929 0.000 2.282 477 Q HA 0.539 4.899 4.340 0.032 0.000 0.260 477 Q C -0.285 175.451 176.000 -0.442 0.000 0.964 477 Q CA -0.935 54.281 55.803 -0.978 0.000 0.880 477 Q CB 1.355 29.159 28.738 -1.557 0.000 1.286 477 Q HN 0.778 nan 8.270 nan 0.000 0.445 478 N N 1.547 120.077 118.700 -0.283 0.000 2.374 478 N HA 0.098 4.857 4.740 0.032 0.000 0.284 478 N C 0.646 176.084 175.510 -0.120 0.000 1.280 478 N CA 0.455 53.420 53.050 -0.141 0.000 0.963 478 N CB -0.578 37.864 38.487 -0.075 0.000 1.141 478 N HN 0.724 nan 8.380 nan 0.000 0.565 479 D N -0.758 119.607 120.400 -0.058 0.000 2.123 479 D HA -0.161 4.499 4.640 0.032 0.000 0.196 479 D C 1.435 177.710 176.300 -0.041 0.000 0.992 479 D CA 1.737 55.715 54.000 -0.038 0.000 0.833 479 D CB -0.636 40.158 40.800 -0.010 0.000 0.954 479 D HN 0.660 nan 8.370 nan 0.000 0.455 480 K N -1.185 119.191 120.400 -0.040 0.000 2.504 480 K HA 0.289 4.629 4.320 0.032 0.000 0.195 480 K C 1.643 178.221 176.600 -0.038 0.000 1.036 480 K CA 0.500 56.771 56.287 -0.027 0.000 0.984 480 K CB 0.276 32.767 32.500 -0.014 0.000 0.788 480 K HN 0.482 nan 8.250 nan 0.000 0.488 481 G N 1.899 110.647 108.800 -0.087 0.000 2.136 481 G HA2 -0.274 3.706 3.960 0.032 0.000 0.242 481 G HA3 -0.274 3.706 3.960 0.032 0.000 0.242 481 G C -0.570 174.256 174.900 -0.123 0.000 0.989 481 G CA -0.098 44.931 45.100 -0.118 0.000 0.682 481 G HN 0.398 nan 8.290 nan 0.000 0.522 482 E N -0.710 119.423 120.200 -0.111 0.000 2.259 482 E HA 0.458 4.827 4.350 0.032 0.000 0.281 482 E C -0.012 176.524 176.600 -0.107 0.000 1.027 482 E CA -0.715 55.671 56.400 -0.024 0.000 0.838 482 E CB 0.755 30.459 29.700 0.007 0.000 1.066 482 E HN 0.389 nan 8.360 nan 0.000 0.401 483 W N 2.495 123.803 121.300 0.012 0.000 2.332 483 W HA 0.198 4.879 4.660 0.035 0.000 0.351 483 W C 0.599 177.126 176.519 0.014 0.000 1.195 483 W CA -0.189 57.165 57.345 0.014 0.000 1.334 483 W CB 0.674 30.136 29.460 0.003 0.000 1.206 483 W HN 0.572 nan 8.180 nan 0.000 0.637 484 N N -0.049 118.830 118.700 0.297 0.000 3.167 484 N HA 0.759 5.519 4.740 0.032 0.000 0.323 484 N C 0.370 175.987 175.510 0.179 0.000 1.478 484 N CA -0.103 53.055 53.050 0.179 0.000 0.753 484 N CB 0.082 38.636 38.487 0.112 0.000 1.721 484 N HN 0.741 nan 8.380 nan 0.000 0.618 485 G N -0.297 108.565 108.800 0.103 0.000 2.575 485 G HA2 -0.327 3.653 3.960 0.032 0.000 0.267 485 G HA3 -0.327 3.653 3.960 0.032 0.000 0.267 485 G C 0.682 175.591 174.900 0.015 0.000 1.264 485 G CA 0.672 45.807 45.100 0.058 0.000 0.935 485 G HN 0.681 nan 8.290 nan 0.000 0.568 486 M N -0.453 119.131 119.600 -0.027 0.000 2.213 486 M HA -0.085 4.414 4.480 0.032 0.000 0.263 486 M C 2.769 179.017 176.300 -0.087 0.000 1.062 486 M CA 1.866 57.119 55.300 -0.078 0.000 1.105 486 M CB -0.471 32.060 32.600 -0.115 0.000 1.385 486 M HN 0.372 nan 8.290 nan 0.000 0.417 487 V N 0.673 120.555 119.914 -0.054 0.000 2.295 487 V HA -0.304 3.836 4.120 0.032 0.000 0.246 487 V C 2.334 178.327 176.094 -0.168 0.000 1.049 487 V CA 2.033 64.224 62.300 -0.181 0.000 1.024 487 V CB -0.827 30.852 31.823 -0.240 0.000 0.648 487 V HN 0.492 nan 8.190 nan 0.000 0.447 488 K N -0.115 120.281 120.400 -0.007 0.000 2.057 488 K HA -0.225 4.115 4.320 0.032 0.000 0.207 488 K C 2.157 178.739 176.600 -0.031 0.000 1.049 488 K CA 1.580 57.883 56.287 0.026 0.000 0.931 488 K CB -0.123 32.441 32.500 0.107 0.000 0.714 488 K HN 0.391 nan 8.250 nan 0.000 0.440 489 E N 0.924 121.095 120.200 -0.049 0.000 2.118 489 E HA -0.202 4.168 4.350 0.032 0.000 0.195 489 E C 2.092 178.625 176.600 -0.111 0.000 0.992 489 E CA 1.120 57.480 56.400 -0.066 0.000 0.804 489 E CB -0.181 29.473 29.700 -0.076 0.000 0.741 489 E HN 0.415 nan 8.360 nan 0.000 0.458 490 L N 0.100 121.221 121.223 -0.169 0.000 2.044 490 L HA -0.069 4.291 4.340 0.032 0.000 0.205 490 L C 2.582 179.297 176.870 -0.258 0.000 1.075 490 L CA 0.623 55.312 54.840 -0.251 0.000 0.747 490 L CB -0.372 41.508 42.059 -0.299 0.000 0.903 490 L HN 0.054 nan 8.230 nan 0.000 0.435 491 I N 0.247 120.698 120.570 -0.197 0.000 2.208 491 I HA -0.306 3.884 4.170 0.032 0.000 0.245 491 I C 1.299 177.434 176.117 0.029 0.000 1.097 491 I CA 1.316 62.545 61.300 -0.119 0.000 1.363 491 I CB -0.292 37.632 38.000 -0.127 0.000 1.051 491 I HN 0.264 nan 8.210 nan 0.000 0.413 492 D N -0.568 119.846 120.400 0.022 0.000 2.328 492 D HA -0.001 4.658 4.640 0.032 0.000 0.226 492 D C 0.273 176.664 176.300 0.152 0.000 1.066 492 D CA 0.273 54.323 54.000 0.084 0.000 0.861 492 D CB -0.291 40.535 40.800 0.044 0.000 0.912 492 D HN 0.304 nan 8.370 nan 0.000 0.521 493 H N -0.051 118.987 119.070 -0.052 0.000 2.713 493 H HA -0.166 4.410 4.556 0.033 0.000 0.311 493 H C 0.901 176.204 175.328 -0.041 0.000 1.175 493 H CA 0.251 56.270 56.048 -0.048 0.000 1.143 493 H CB -0.366 29.374 29.762 -0.037 0.000 1.434 493 H HN 0.194 nan 8.280 nan 0.000 0.418 494 R N -0.433 120.075 120.500 0.014 0.000 2.246 494 R HA 0.357 4.717 4.340 0.032 0.000 0.199 494 R C 1.066 177.345 176.300 -0.035 0.000 0.984 494 R CA 0.925 57.023 56.100 -0.003 0.000 1.015 494 R CB 0.769 31.063 30.300 -0.010 0.000 0.930 494 R HN 0.332 nan 8.270 nan 0.000 0.475 495 A N 0.231 123.005 122.820 -0.078 0.000 2.498 495 A HA 0.434 4.773 4.320 0.032 0.000 0.298 495 A C -0.242 177.252 177.584 -0.150 0.000 1.075 495 A CA -0.724 51.249 52.037 -0.106 0.000 0.714 495 A CB 1.602 20.531 19.000 -0.118 0.000 1.299 495 A HN -0.082 nan 8.150 nan 0.000 0.407 496 D N -0.013 120.288 120.400 -0.165 0.000 2.183 496 D HA 0.151 4.811 4.640 0.032 0.000 0.205 496 D C 0.062 176.219 176.300 -0.239 0.000 0.962 496 D CA 1.415 55.289 54.000 -0.210 0.000 0.849 496 D CB 0.236 40.856 40.800 -0.300 0.000 0.978 496 D HN 0.442 nan 8.370 nan 0.000 0.488 497 L N -0.291 120.793 121.223 -0.232 0.000 2.434 497 L HA 0.570 4.930 4.340 0.032 0.000 0.260 497 L C -1.003 175.764 176.870 -0.171 0.000 0.983 497 L CA -1.073 53.643 54.840 -0.207 0.000 0.820 497 L CB 2.487 44.409 42.059 -0.228 0.000 1.361 497 L HN -0.267 nan 8.230 nan 0.000 0.410 498 A N 1.996 124.728 122.820 -0.148 0.000 2.273 498 A HA 0.773 5.112 4.320 0.032 0.000 0.315 498 A C -0.838 176.702 177.584 -0.073 0.000 1.256 498 A CA -0.474 51.489 52.037 -0.124 0.000 0.851 498 A CB 1.049 19.973 19.000 -0.127 0.000 1.172 498 A HN 0.373 nan 8.150 nan 0.000 0.508 499 V N 2.140 121.995 119.914 -0.098 0.000 2.349 499 V HA 0.772 4.911 4.120 0.032 0.000 0.284 499 V C 0.267 176.309 176.094 -0.087 0.000 1.014 499 V CA 0.413 62.668 62.300 -0.076 0.000 0.826 499 V CB 0.385 32.120 31.823 -0.146 0.000 1.009 499 V HN 1.446 nan 8.190 nan 0.000 0.431 500 A N 6.365 129.174 122.820 -0.018 0.000 2.540 500 A HA 0.856 5.196 4.320 0.032 0.000 0.291 500 A C -3.083 174.412 177.584 -0.147 0.000 1.083 500 A CA -1.048 50.929 52.037 -0.099 0.000 0.650 500 A CB 1.617 20.531 19.000 -0.144 0.000 1.292 500 A HN 0.432 nan 8.150 nan 0.000 0.435 501 P HA 0.296 nan 4.420 nan 0.000 0.241 501 P C -0.882 175.918 177.300 -0.834 0.000 1.760 501 P CA 0.261 62.570 63.100 -1.319 0.000 1.081 501 P CB -0.331 30.260 31.700 -1.848 0.000 1.975 502 L N 2.897 123.923 121.223 -0.327 0.000 2.262 502 L HA 0.348 4.707 4.340 0.032 0.000 0.288 502 L C 0.011 176.983 176.870 0.170 0.000 1.035 502 L CA 0.007 54.895 54.840 0.080 0.000 0.820 502 L CB 0.951 43.142 42.059 0.220 0.000 1.204 502 L HN -0.014 nan 8.230 nan 0.000 0.424 503 T N 6.348 121.003 114.554 0.169 0.000 2.834 503 T HA 0.341 4.711 4.350 0.032 0.000 0.298 503 T C 0.486 175.072 174.700 -0.191 0.000 0.966 503 T CA 0.087 62.234 62.100 0.078 0.000 1.141 503 T CB 0.040 68.942 68.868 0.057 0.000 0.905 503 T HN 0.401 nan 8.240 nan 0.000 0.535 504 I N 4.625 124.881 120.570 -0.523 0.000 2.421 504 I HA 0.217 4.407 4.170 0.032 0.000 0.291 504 I C 1.089 176.948 176.117 -0.430 0.000 1.089 504 I CA -0.096 60.587 61.300 -1.028 0.000 1.354 504 I CB 0.085 37.552 38.000 -0.887 0.000 1.413 504 I HN 0.697 nan 8.210 nan 0.000 0.513 505 T N 1.829 116.245 114.554 -0.230 0.000 2.906 505 T HA 0.252 4.622 4.350 0.032 0.000 0.295 505 T C 0.628 175.397 174.700 0.114 0.000 1.075 505 T CA -0.690 61.417 62.100 0.012 0.000 1.005 505 T CB 1.375 70.307 68.868 0.107 0.000 1.136 505 T HN 0.502 nan 8.240 nan 0.000 0.498 506 Y N 2.790 123.107 120.300 0.028 0.000 2.114 506 Y HA -0.166 4.402 4.550 0.031 0.000 0.282 506 Y C 2.289 178.250 175.900 0.102 0.000 1.165 506 Y CA 2.653 60.783 58.100 0.050 0.000 1.148 506 Y CB -0.773 37.703 38.460 0.026 0.000 0.972 506 Y HN 0.522 nan 8.280 nan 0.000 0.504 507 V N -0.659 119.327 119.914 0.120 0.000 2.407 507 V HA -0.224 3.915 4.120 0.032 0.000 0.248 507 V C 2.225 178.402 176.094 0.138 0.000 1.055 507 V CA 2.119 64.475 62.300 0.093 0.000 1.049 507 V CB -0.877 31.120 31.823 0.291 0.000 0.662 507 V HN 0.357 nan 8.190 nan 0.000 0.455 508 R N 0.327 120.924 120.500 0.161 0.000 2.090 508 R HA -0.059 4.300 4.340 0.032 0.000 0.228 508 R C 2.394 178.689 176.300 -0.009 0.000 1.110 508 R CA 1.416 57.517 56.100 0.001 0.000 0.973 508 R CB -0.368 30.060 30.300 0.213 0.000 0.869 508 R HN 0.585 nan 8.270 nan 0.000 0.440 509 E N 1.404 121.686 120.200 0.137 0.000 2.265 509 E HA -0.157 4.212 4.350 0.032 0.000 0.196 509 E C 1.176 177.743 176.600 -0.055 0.000 0.996 509 E CA 1.363 57.835 56.400 0.120 0.000 0.832 509 E CB 0.115 29.903 29.700 0.147 0.000 0.756 509 E HN 0.161 nan 8.360 nan 0.000 0.491 510 K N -0.695 119.620 120.400 -0.142 0.000 2.288 510 K HA -0.044 4.295 4.320 0.032 0.000 0.201 510 K C 1.680 178.204 176.600 -0.127 0.000 1.048 510 K CA 1.204 57.400 56.287 -0.152 0.000 0.956 510 K CB 0.327 32.701 32.500 -0.211 0.000 0.746 510 K HN 0.227 nan 8.250 nan 0.000 0.461 511 V N -1.980 117.818 119.914 -0.193 0.000 3.612 511 V HA 0.284 4.424 4.120 0.032 0.000 0.268 511 V C 0.536 176.444 176.094 -0.309 0.000 1.365 511 V CA -0.440 61.707 62.300 -0.255 0.000 1.044 511 V CB -0.367 31.220 31.823 -0.393 0.000 0.820 511 V HN 0.156 nan 8.190 nan 0.000 0.444 512 I N -2.939 117.428 120.570 -0.338 0.000 3.239 512 I HA 0.757 4.946 4.170 0.032 0.000 0.314 512 I C -1.590 174.348 176.117 -0.298 0.000 1.126 512 I CA -0.793 60.285 61.300 -0.371 0.000 0.973 512 I CB 2.225 39.896 38.000 -0.548 0.000 1.252 512 I HN -0.238 nan 8.210 nan 0.000 0.463 513 D N 2.506 122.740 120.400 -0.277 0.000 2.392 513 D HA 0.448 5.108 4.640 0.032 0.000 0.228 513 D C -1.070 175.123 176.300 -0.177 0.000 1.074 513 D CA 0.150 54.059 54.000 -0.152 0.000 0.838 513 D CB 1.174 41.922 40.800 -0.086 0.000 1.067 513 D HN 0.259 nan 8.370 nan 0.000 0.511 514 F N 1.108 121.035 119.950 -0.038 0.000 2.375 514 F HA 0.170 4.713 4.527 0.028 0.000 0.333 514 F C 1.637 177.446 175.800 0.015 0.000 1.104 514 F CA -0.620 57.373 58.000 -0.012 0.000 1.149 514 F CB 0.931 39.924 39.000 -0.011 0.000 1.190 514 F HN 0.128 nan 8.300 nan 0.000 0.533 515 S N 2.563 118.424 115.700 0.269 0.000 2.596 515 S HA 0.231 4.720 4.470 0.032 0.000 0.260 515 S C -0.018 174.689 174.600 0.178 0.000 1.336 515 S CA -0.937 57.383 58.200 0.200 0.000 0.993 515 S CB 0.409 63.734 63.200 0.207 0.000 0.923 515 S HN 0.566 nan 8.310 nan 0.000 0.567 516 K N 1.582 122.059 120.400 0.129 0.000 2.336 516 K HA 0.203 4.542 4.320 0.032 0.000 0.262 516 K C -2.263 174.393 176.600 0.094 0.000 0.992 516 K CA -1.273 55.065 56.287 0.086 0.000 0.927 516 K CB -0.194 32.349 32.500 0.072 0.000 0.956 516 K HN 0.546 nan 8.250 nan 0.000 0.495 517 P HA -0.024 nan 4.420 nan 0.000 0.271 517 P C -0.293 177.042 177.300 0.059 0.000 1.216 517 P CA 0.091 63.154 63.100 -0.061 0.000 0.776 517 P CB 0.238 31.854 31.700 -0.141 0.000 0.881 518 F N 0.496 120.516 119.950 0.116 0.000 2.721 518 F HA 0.548 5.087 4.527 0.020 0.000 0.301 518 F C 0.454 176.349 175.800 0.157 0.000 1.096 518 F CA -0.461 57.635 58.000 0.159 0.000 1.308 518 F CB 0.273 39.411 39.000 0.229 0.000 1.086 518 F HN 0.121 nan 8.300 nan 0.000 0.587 519 M N 1.203 120.730 119.600 -0.121 0.000 2.490 519 M HA 0.405 4.905 4.480 0.032 0.000 0.286 519 M C -1.555 174.550 176.300 -0.325 0.000 1.185 519 M CA -0.360 54.868 55.300 -0.120 0.000 0.912 519 M CB 2.222 34.819 32.600 -0.005 0.000 1.744 519 M HN 0.149 nan 8.290 nan 0.000 0.494 520 T N 2.614 117.000 114.554 -0.279 0.000 2.924 520 T HA 0.926 5.295 4.350 0.032 0.000 0.291 520 T C -0.831 173.663 174.700 -0.343 0.000 1.045 520 T CA -0.748 61.157 62.100 -0.326 0.000 1.015 520 T CB 1.759 70.502 68.868 -0.208 0.000 1.103 520 T HN 0.817 nan 8.240 nan 0.000 0.496 521 L N -1.949 119.059 121.223 -0.359 0.000 3.041 521 L HA 0.977 5.337 4.340 0.032 0.000 0.278 521 L C -0.619 176.097 176.870 -0.255 0.000 1.051 521 L CA -0.911 53.749 54.840 -0.300 0.000 0.957 521 L CB 1.023 42.854 42.059 -0.381 0.000 1.538 521 L HN 1.182 nan 8.230 nan 0.000 0.393 522 G N -0.092 108.587 108.800 -0.201 0.000 2.690 522 G HA2 0.650 4.629 3.960 0.032 0.000 0.293 522 G HA3 0.650 4.629 3.960 0.032 0.000 0.293 522 G C -1.207 173.574 174.900 -0.198 0.000 1.399 522 G CA -0.819 44.155 45.100 -0.211 0.000 0.890 522 G HN 0.608 nan 8.290 nan 0.000 0.485 523 I N 1.256 121.656 120.570 -0.282 0.000 2.648 523 I HA 0.360 4.549 4.170 0.032 0.000 0.284 523 I C 0.870 176.878 176.117 -0.181 0.000 1.153 523 I CA 0.587 61.733 61.300 -0.256 0.000 1.426 523 I CB 1.359 39.084 38.000 -0.459 0.000 1.381 523 I HN 0.446 nan 8.210 nan 0.000 0.571 524 S N 5.720 121.367 115.700 -0.089 0.000 2.903 524 S HA 0.695 5.184 4.470 0.032 0.000 0.314 524 S C -0.927 173.665 174.600 -0.013 0.000 1.177 524 S CA -0.672 57.498 58.200 -0.049 0.000 0.859 524 S CB 1.126 64.309 63.200 -0.028 0.000 1.265 524 S HN 0.381 nan 8.310 nan 0.000 0.584 525 I N 2.104 122.674 120.570 0.000 0.000 2.433 525 I HA 0.504 4.693 4.170 0.032 0.000 0.292 525 I C -1.126 175.021 176.117 0.050 0.000 1.001 525 I CA -0.684 60.619 61.300 0.006 0.000 1.119 525 I CB 1.809 39.792 38.000 -0.027 0.000 1.289 525 I HN 0.415 nan 8.210 nan 0.000 0.438 526 L N 7.799 129.069 121.223 0.078 0.000 2.296 526 L HA 0.573 4.932 4.340 0.032 0.000 0.286 526 L C -1.350 175.643 176.870 0.205 0.000 1.023 526 L CA 0.010 54.922 54.840 0.121 0.000 0.812 526 L CB 0.903 43.035 42.059 0.122 0.000 1.223 526 L HN 0.502 nan 8.230 nan 0.000 0.421 527 Y N 3.654 123.970 120.300 0.027 0.000 2.728 527 Y HA 0.578 5.147 4.550 0.032 0.000 0.330 527 Y C -0.285 175.638 175.900 0.039 0.000 1.234 527 Y CA -1.238 56.880 58.100 0.031 0.000 1.070 527 Y CB 1.364 39.830 38.460 0.011 0.000 1.300 527 Y HN 0.587 nan 8.280 nan 0.000 0.467 528 R N 1.585 121.550 120.500 -0.891 0.000 2.652 528 R HA 0.361 4.721 4.340 0.032 0.000 0.271 528 R C -0.543 175.611 176.300 -0.243 0.000 1.129 528 R CA -0.635 55.140 56.100 -0.542 0.000 1.200 528 R CB 0.606 30.517 30.300 -0.648 0.000 1.146 528 R HN 0.563 nan 8.270 nan 0.000 0.581 653 I N 1.865 122.438 120.570 0.005 0.000 2.517 653 I HA 0.080 4.270 4.170 0.032 0.000 0.285 653 I C 0.561 176.674 176.117 -0.006 0.000 1.106 653 I CA 0.560 61.847 61.300 -0.021 0.000 1.402 653 I CB 0.607 38.569 38.000 -0.064 0.000 1.399 653 I HN -0.065 nan 8.210 nan 0.000 0.535 654 D N 3.502 123.895 120.400 -0.012 0.000 2.520 654 D HA 0.119 4.778 4.640 0.032 0.000 0.223 654 D C 0.016 176.313 176.300 -0.005 0.000 1.186 654 D CA 0.339 54.338 54.000 -0.002 0.000 0.821 654 D CB 0.808 41.608 40.800 0.001 0.000 1.072 654 D HN 0.627 nan 8.370 nan 0.000 0.518 655 S N -1.350 114.340 115.700 -0.017 0.000 2.615 655 S HA 0.573 5.063 4.470 0.032 0.000 0.268 655 S C 0.793 175.379 174.600 -0.023 0.000 1.146 655 S CA -0.224 57.972 58.200 -0.007 0.000 0.818 655 S CB 1.490 64.692 63.200 0.003 0.000 1.111 655 S HN -0.120 nan 8.310 nan 0.000 0.465 656 A N 0.899 123.731 122.820 0.019 0.000 1.933 656 A HA -0.050 4.290 4.320 0.032 0.000 0.218 656 A C 1.599 179.181 177.584 -0.003 0.000 1.175 656 A CA 2.205 54.259 52.037 0.029 0.000 0.628 656 A CB -1.321 17.823 19.000 0.239 0.000 0.814 656 A HN 0.834 nan 8.150 nan 0.000 0.444 657 D N 0.376 120.782 120.400 0.011 0.000 2.116 657 D HA -0.142 4.518 4.640 0.032 0.000 0.193 657 D C 1.418 177.689 176.300 -0.048 0.000 0.998 657 D CA 1.568 55.554 54.000 -0.024 0.000 0.836 657 D CB -0.387 40.398 40.800 -0.025 0.000 0.951 657 D HN 0.403 nan 8.370 nan 0.000 0.449 658 D N -0.148 120.221 120.400 -0.050 0.000 2.117 658 D HA -0.119 4.541 4.640 0.032 0.000 0.197 658 D C 2.140 178.381 176.300 -0.098 0.000 0.987 658 D CA 0.316 54.279 54.000 -0.061 0.000 0.829 658 D CB -0.405 40.365 40.800 -0.050 0.000 0.961 658 D HN 0.130 nan 8.370 nan 0.000 0.460 659 L N 0.849 121.985 121.223 -0.145 0.000 2.046 659 L HA -0.078 4.281 4.340 0.032 0.000 0.208 659 L C 2.075 178.788 176.870 -0.263 0.000 1.077 659 L CA 1.796 56.491 54.840 -0.241 0.000 0.747 659 L CB -0.673 41.170 42.059 -0.360 0.000 0.896 659 L HN -0.018 nan 8.230 nan 0.000 0.432 660 A N -1.054 121.623 122.820 -0.238 0.000 1.969 660 A HA -0.196 4.143 4.320 0.032 0.000 0.218 660 A C 2.439 179.980 177.584 -0.072 0.000 1.169 660 A CA 1.690 53.638 52.037 -0.149 0.000 0.635 660 A CB -0.500 18.460 19.000 -0.068 0.000 0.810 660 A HN 0.489 nan 8.150 nan 0.000 0.445 661 K N -0.062 120.296 120.400 -0.070 0.000 2.076 661 K HA -0.101 4.239 4.320 0.032 0.000 0.204 661 K C 0.931 177.499 176.600 -0.052 0.000 1.051 661 K CA 0.941 57.199 56.287 -0.048 0.000 0.949 661 K CB -0.147 32.329 32.500 -0.040 0.000 0.726 661 K HN 0.712 nan 8.250 nan 0.000 0.443 662 Q N 0.004 119.764 119.800 -0.066 0.000 2.443 662 Q HA 0.031 4.390 4.340 0.032 0.000 0.232 662 Q C 0.168 176.123 176.000 -0.075 0.000 1.026 662 Q CA 0.498 56.264 55.803 -0.061 0.000 0.924 662 Q CB 0.854 29.554 28.738 -0.064 0.000 1.256 662 Q HN 0.127 nan 8.270 nan 0.000 0.519 663 T N -3.332 111.188 114.554 -0.056 0.000 3.170 663 T HA 0.346 4.716 4.350 0.032 0.000 0.288 663 T C 0.465 175.147 174.700 -0.029 0.000 0.992 663 T CA -0.478 61.590 62.100 -0.053 0.000 0.909 663 T CB 0.092 68.947 68.868 -0.022 0.000 1.133 663 T HN 0.569 nan 8.240 nan 0.000 0.530 664 K N 1.237 121.618 120.400 -0.032 0.000 2.168 664 K HA 0.362 4.701 4.320 0.032 0.000 0.201 664 K C 0.926 177.524 176.600 -0.004 0.000 1.049 664 K CA 0.503 56.786 56.287 -0.007 0.000 0.974 664 K CB 0.246 32.745 32.500 -0.001 0.000 0.792 664 K HN 0.602 nan 8.250 nan 0.000 0.463 665 I N -0.604 119.935 120.570 -0.050 0.000 2.493 665 I HA 0.319 4.508 4.170 0.032 0.000 0.298 665 I C -0.613 175.471 176.117 -0.056 0.000 0.998 665 I CA -0.839 60.426 61.300 -0.058 0.000 1.137 665 I CB 1.939 39.810 38.000 -0.216 0.000 1.310 665 I HN -0.063 nan 8.210 nan 0.000 0.445 666 E N 3.964 124.181 120.200 0.029 0.000 2.322 666 E HA 0.463 4.832 4.350 0.032 0.000 0.257 666 E C -1.595 174.968 176.600 -0.063 0.000 1.155 666 E CA -0.426 56.008 56.400 0.056 0.000 0.936 666 E CB 1.270 31.137 29.700 0.279 0.000 1.130 666 E HN 0.674 nan 8.360 nan 0.000 0.465 667 Y N -2.733 117.548 120.300 -0.033 0.000 2.656 667 Y HA 0.709 5.279 4.550 0.032 0.000 0.334 667 Y C -0.325 175.475 175.900 -0.165 0.000 1.179 667 Y CA -0.886 56.954 58.100 -0.434 0.000 1.050 667 Y CB 1.168 39.408 38.460 -0.366 0.000 1.308 667 Y HN 0.629 nan 8.280 nan 0.000 0.456 668 G N -0.066 108.680 108.800 -0.089 0.000 2.570 668 G HA2 0.823 4.802 3.960 0.032 0.000 0.310 668 G HA3 0.823 4.802 3.960 0.032 0.000 0.310 668 G C -1.990 173.007 174.900 0.162 0.000 1.266 668 G CA -0.376 44.827 45.100 0.172 0.000 0.825 668 G HN 1.506 nan 8.290 nan 0.000 0.483 669 A N -1.437 121.522 122.820 0.232 0.000 2.593 669 A HA 0.783 5.122 4.320 0.032 0.000 0.290 669 A C -0.730 176.984 177.584 0.216 0.000 1.126 669 A CA -0.450 51.714 52.037 0.211 0.000 0.695 669 A CB 1.142 20.272 19.000 0.218 0.000 1.290 669 A HN 1.550 nan 8.150 nan 0.000 0.414 670 V N 1.727 121.748 119.914 0.178 0.000 2.585 670 V HA 0.126 4.265 4.120 0.032 0.000 0.296 670 V C 1.136 177.331 176.094 0.168 0.000 1.035 670 V CA 0.182 62.578 62.300 0.160 0.000 1.084 670 V CB 0.504 32.407 31.823 0.134 0.000 0.953 670 V HN 0.839 nan 8.190 nan 0.000 0.483 671 R N 3.936 124.532 120.500 0.160 0.000 2.489 671 R HA 0.062 4.421 4.340 0.032 0.000 0.287 671 R C 0.126 176.524 176.300 0.164 0.000 1.053 671 R CA 0.066 56.263 56.100 0.161 0.000 1.036 671 R CB 0.002 30.379 30.300 0.128 0.000 0.966 671 R HN 0.892 nan 8.270 nan 0.000 0.432 672 D N 1.181 121.679 120.400 0.162 0.000 2.907 672 D HA -0.139 4.521 4.640 0.032 0.000 0.226 672 D C -0.155 176.257 176.300 0.187 0.000 1.141 672 D CA 1.584 55.676 54.000 0.153 0.000 0.779 672 D CB -1.195 39.688 40.800 0.138 0.000 1.095 672 D HN 0.767 nan 8.370 nan 0.000 0.430 673 G N -0.899 107.995 108.800 0.157 0.000 2.820 673 G HA2 0.498 4.478 3.960 0.032 0.000 0.291 673 G HA3 0.498 4.478 3.960 0.032 0.000 0.291 673 G C 1.073 176.029 174.900 0.092 0.000 1.323 673 G CA 0.157 45.319 45.100 0.104 0.000 1.055 673 G HN 0.135 nan 8.290 nan 0.000 0.520 674 S N -1.341 114.388 115.700 0.048 0.000 2.423 674 S HA -0.106 4.383 4.470 0.032 0.000 0.231 674 S C 2.014 176.666 174.600 0.087 0.000 1.014 674 S CA 1.963 60.207 58.200 0.074 0.000 0.965 674 S CB -0.443 62.788 63.200 0.052 0.000 0.785 674 S HN 0.440 nan 8.310 nan 0.000 0.495 675 T N 2.550 117.150 114.554 0.076 0.000 2.737 675 T HA 0.024 4.393 4.350 0.032 0.000 0.265 675 T C 1.724 176.621 174.700 0.328 0.000 1.038 675 T CA 1.454 63.647 62.100 0.156 0.000 1.144 675 T CB -0.427 68.517 68.868 0.127 0.000 0.866 675 T HN 0.407 nan 8.240 nan 0.000 0.434 676 M N 1.038 120.796 119.600 0.263 0.000 2.082 676 M HA -0.190 4.309 4.480 0.032 0.000 0.258 676 M C 2.164 178.508 176.300 0.074 0.000 1.069 676 M CA 1.786 57.255 55.300 0.281 0.000 1.102 676 M CB -0.596 32.148 32.600 0.241 0.000 1.336 676 M HN 0.209 nan 8.290 nan 0.000 0.404 677 T N 0.409 114.977 114.554 0.024 0.000 2.788 677 T HA -0.171 4.199 4.350 0.032 0.000 0.268 677 T C 1.305 175.934 174.700 -0.118 0.000 1.044 677 T CA 1.546 63.587 62.100 -0.099 0.000 1.139 677 T CB -0.592 68.272 68.868 -0.008 0.000 0.867 677 T HN 0.522 nan 8.240 nan 0.000 0.454 678 F N 1.260 121.114 119.950 -0.159 0.000 2.091 678 F HA -0.139 4.407 4.527 0.032 0.000 0.299 678 F C 1.669 177.237 175.800 -0.386 0.000 1.103 678 F CA 1.373 59.200 58.000 -0.289 0.000 1.228 678 F CB -0.459 38.303 39.000 -0.397 0.000 0.984 678 F HN 0.101 nan 8.300 nan 0.000 0.477 679 F N 0.756 120.699 119.950 -0.012 0.000 2.146 679 F HA -0.081 4.466 4.527 0.033 0.000 0.298 679 F C 2.510 178.056 175.800 -0.424 0.000 1.096 679 F CA 1.735 59.707 58.000 -0.047 0.000 1.275 679 F CB -0.894 38.298 39.000 0.320 0.000 1.008 679 F HN -0.118 nan 8.300 nan 0.000 0.480 680 K N 0.288 120.173 120.400 -0.858 0.000 2.152 680 K HA -0.178 4.161 4.320 0.032 0.000 0.206 680 K C 1.641 177.843 176.600 -0.665 0.000 1.048 680 K CA 1.267 56.639 56.287 -1.525 0.000 0.933 680 K CB 0.094 31.758 32.500 -1.394 0.000 0.721 680 K HN -0.014 nan 8.250 nan 0.000 0.447 681 K N 0.297 120.422 120.400 -0.459 0.000 2.361 681 K HA 0.092 4.431 4.320 0.032 0.000 0.194 681 K C 0.556 176.976 176.600 -0.300 0.000 1.032 681 K CA 0.056 56.158 56.287 -0.308 0.000 1.048 681 K CB 0.598 32.951 32.500 -0.245 0.000 0.842 681 K HN -0.009 nan 8.250 nan 0.000 0.526 682 S N 1.450 116.924 115.700 -0.377 0.000 2.560 682 S HA 0.055 4.544 4.470 0.032 0.000 0.284 682 S C 0.836 175.353 174.600 -0.140 0.000 1.327 682 S CA 0.045 58.041 58.200 -0.340 0.000 1.055 682 S CB 0.468 63.459 63.200 -0.350 0.000 0.868 682 S HN 0.015 nan 8.310 nan 0.000 0.506 683 K N 3.320 123.649 120.400 -0.119 0.000 2.387 683 K HA 0.307 4.647 4.320 0.032 0.000 0.203 683 K C -0.229 176.339 176.600 -0.053 0.000 1.030 683 K CA 0.041 56.289 56.287 -0.065 0.000 1.099 683 K CB 0.111 32.569 32.500 -0.070 0.000 0.863 683 K HN 0.578 nan 8.250 nan 0.000 0.529 684 I N 1.455 121.990 120.570 -0.058 0.000 2.371 684 I HA -0.001 4.189 4.170 0.032 0.000 0.290 684 I C 1.351 177.400 176.117 -0.113 0.000 1.028 684 I CA -0.063 61.167 61.300 -0.117 0.000 1.345 684 I CB 1.487 39.363 38.000 -0.208 0.000 1.407 684 I HN -0.014 nan 8.210 nan 0.000 0.501 685 S N 3.189 118.825 115.700 -0.107 0.000 2.368 685 S HA -0.215 4.274 4.470 0.032 0.000 0.226 685 S C 1.937 176.516 174.600 -0.035 0.000 1.044 685 S CA 2.175 60.345 58.200 -0.050 0.000 1.062 685 S CB -0.270 62.900 63.200 -0.049 0.000 0.931 685 S HN 0.802 nan 8.310 nan 0.000 0.440 686 T N 1.146 115.612 114.554 -0.146 0.000 2.720 686 T HA -0.120 4.249 4.350 0.032 0.000 0.268 686 T C 1.536 176.328 174.700 0.154 0.000 1.037 686 T CA 1.573 63.624 62.100 -0.081 0.000 1.144 686 T CB -0.446 68.291 68.868 -0.218 0.000 0.864 686 T HN 0.437 nan 8.240 nan 0.000 0.444 687 Y N 1.464 121.883 120.300 0.198 0.000 2.337 687 Y HA 0.116 4.686 4.550 0.033 0.000 0.293 687 Y C 2.411 178.533 175.900 0.370 0.000 1.123 687 Y CA -0.351 57.966 58.100 0.361 0.000 1.201 687 Y CB -0.809 37.765 38.460 0.191 0.000 1.011 687 Y HN 0.357 nan 8.280 nan 0.000 0.545 688 E N 0.547 120.949 120.200 0.336 0.000 2.077 688 E HA -0.244 4.125 4.350 0.032 0.000 0.193 688 E C 2.140 178.932 176.600 0.320 0.000 0.989 688 E CA 1.365 57.944 56.400 0.299 0.000 0.800 688 E CB -0.105 29.694 29.700 0.166 0.000 0.746 688 E HN 0.405 nan 8.360 nan 0.000 0.452 689 K N 0.774 121.324 120.400 0.251 0.000 2.026 689 K HA -0.150 4.190 4.320 0.032 0.000 0.208 689 K C 2.187 178.974 176.600 0.310 0.000 1.048 689 K CA 1.288 57.709 56.287 0.223 0.000 0.929 689 K CB -0.031 32.560 32.500 0.153 0.000 0.713 689 K HN 0.041 nan 8.250 nan 0.000 0.439 690 M N -0.206 119.622 119.600 0.380 0.000 2.108 690 M HA -0.220 4.279 4.480 0.032 0.000 0.261 690 M C 2.125 178.704 176.300 0.466 0.000 1.066 690 M CA 1.743 57.311 55.300 0.447 0.000 1.107 690 M CB -0.503 32.267 32.600 0.284 0.000 1.356 690 M HN 0.444 nan 8.290 nan 0.000 0.406 691 W N 1.176 122.666 121.300 0.317 0.000 2.355 691 W HA -0.219 4.461 4.660 0.034 0.000 0.309 691 W C 2.298 178.922 176.519 0.175 0.000 1.206 691 W CA 1.582 59.076 57.345 0.249 0.000 1.284 691 W CB -0.208 29.407 29.460 0.258 0.000 1.145 691 W HN 0.242 nan 8.180 nan 0.000 0.502 692 A N 0.514 123.352 122.820 0.029 0.000 1.917 692 A HA -0.293 4.047 4.320 0.032 0.000 0.219 692 A C 1.857 179.343 177.584 -0.163 0.000 1.182 692 A CA 1.875 53.835 52.037 -0.129 0.000 0.633 692 A CB -1.619 17.407 19.000 0.044 0.000 0.819 692 A HN 0.479 nan 8.150 nan 0.000 0.448 693 F N 0.107 119.974 119.950 -0.139 0.000 2.075 693 F HA -0.183 4.364 4.527 0.032 0.000 0.297 693 F C 2.386 178.003 175.800 -0.305 0.000 1.113 693 F CA 2.194 60.078 58.000 -0.194 0.000 1.218 693 F CB -0.300 38.604 39.000 -0.161 0.000 0.984 693 F HN 0.158 nan 8.300 nan 0.000 0.472 694 M N -0.814 118.656 119.600 -0.216 0.000 2.108 694 M HA -0.247 4.253 4.480 0.032 0.000 0.261 694 M C 2.533 178.499 176.300 -0.558 0.000 1.066 694 M CA 1.966 57.065 55.300 -0.335 0.000 1.107 694 M CB -0.736 31.796 32.600 -0.113 0.000 1.356 694 M HN 0.246 nan 8.290 nan 0.000 0.406 695 S N 0.094 115.278 115.700 -0.861 0.000 2.383 695 S HA -0.123 4.366 4.470 0.032 0.000 0.227 695 S C 2.018 176.335 174.600 -0.471 0.000 1.026 695 S CA 1.694 59.406 58.200 -0.815 0.000 0.981 695 S CB -0.236 62.333 63.200 -1.052 0.000 0.818 695 S HN 0.630 nan 8.310 nan 0.000 0.472 696 S N 0.996 116.424 115.700 -0.454 0.000 2.383 696 S HA 0.057 4.546 4.470 0.032 0.000 0.227 696 S C 1.515 175.898 174.600 -0.360 0.000 1.026 696 S CA 0.441 58.430 58.200 -0.352 0.000 0.981 696 S CB -0.347 62.650 63.200 -0.339 0.000 0.818 696 S HN 0.535 nan 8.310 nan 0.000 0.472 697 R N 1.084 121.294 120.500 -0.483 0.000 2.633 697 R HA 0.187 4.547 4.340 0.032 0.000 0.348 697 R C 1.627 177.754 176.300 -0.287 0.000 1.100 697 R CA 0.306 56.159 56.100 -0.412 0.000 1.068 697 R CB 0.190 30.129 30.300 -0.601 0.000 1.351 697 R HN 0.660 nan 8.270 nan 0.000 0.575 698 Q N 0.626 120.274 119.800 -0.253 0.000 2.112 698 Q HA -0.268 4.091 4.340 0.032 0.000 0.206 698 Q C 1.320 177.263 176.000 -0.095 0.000 0.987 698 Q CA 1.817 57.521 55.803 -0.164 0.000 0.858 698 Q CB -0.278 28.372 28.738 -0.146 0.000 0.905 698 Q HN 0.179 nan 8.270 nan 0.000 0.420 699 Q N 0.498 120.239 119.800 -0.098 0.000 2.197 699 Q HA -0.146 4.213 4.340 0.032 0.000 0.207 699 Q C 1.997 177.958 176.000 -0.065 0.000 0.984 699 Q CA 2.256 58.019 55.803 -0.068 0.000 0.869 699 Q CB -0.671 28.024 28.738 -0.071 0.000 0.906 699 Q HN 0.729 nan 8.270 nan 0.000 0.426 700 T N -2.582 111.920 114.554 -0.087 0.000 3.085 700 T HA 0.343 4.712 4.350 0.032 0.000 0.241 700 T C 1.810 176.470 174.700 -0.067 0.000 0.988 700 T CA 0.436 62.485 62.100 -0.085 0.000 1.117 700 T CB -0.368 68.445 68.868 -0.092 0.000 0.978 700 T HN 0.172 nan 8.240 nan 0.000 0.454 701 A N 1.325 124.116 122.820 -0.047 0.000 2.015 701 A HA 0.390 4.729 4.320 0.032 0.000 0.219 701 A C 1.118 178.797 177.584 0.158 0.000 1.163 701 A CA 0.517 52.611 52.037 0.095 0.000 0.646 701 A CB -0.699 18.281 19.000 -0.034 0.000 0.806 701 A HN 0.602 nan 8.150 nan 0.000 0.448 702 L N 1.789 123.054 121.223 0.069 0.000 2.255 702 L HA 0.370 4.729 4.340 0.032 0.000 0.289 702 L C -0.059 176.860 176.870 0.082 0.000 1.046 702 L CA -0.865 54.042 54.840 0.113 0.000 0.816 702 L CB 1.192 43.317 42.059 0.110 0.000 1.197 702 L HN 0.224 nan 8.230 nan 0.000 0.427 703 V N 1.048 121.025 119.914 0.106 0.000 2.863 703 V HA 0.387 4.526 4.120 0.032 0.000 0.307 703 V C 1.216 177.360 176.094 0.082 0.000 1.061 703 V CA -0.644 61.693 62.300 0.061 0.000 1.024 703 V CB 1.686 33.540 31.823 0.052 0.000 1.049 703 V HN 0.834 nan 8.190 nan 0.000 0.471 704 R N 1.952 122.489 120.500 0.062 0.000 2.092 704 R HA 0.008 4.367 4.340 0.032 0.000 0.231 704 R C 0.415 176.774 176.300 0.099 0.000 1.119 704 R CA 1.747 57.891 56.100 0.073 0.000 0.970 704 R CB 0.012 30.343 30.300 0.052 0.000 0.864 704 R HN 1.072 nan 8.270 nan 0.000 0.440 705 N N -3.057 115.703 118.700 0.101 0.000 3.020 705 N HA 0.000 4.760 4.740 0.032 0.000 0.248 705 N C 0.036 175.619 175.510 0.122 0.000 1.480 705 N CA -0.189 52.935 53.050 0.124 0.000 0.874 705 N CB 0.926 39.476 38.487 0.105 0.000 1.433 705 N HN -0.105 nan 8.380 nan 0.000 0.530 706 S N -1.261 114.520 115.700 0.134 0.000 2.382 706 S HA -0.156 4.334 4.470 0.032 0.000 0.228 706 S C 0.841 175.512 174.600 0.118 0.000 1.027 706 S CA 1.355 59.634 58.200 0.131 0.000 0.991 706 S CB -0.524 62.756 63.200 0.133 0.000 0.823 706 S HN 0.557 nan 8.310 nan 0.000 0.469 707 D N 1.605 122.066 120.400 0.102 0.000 2.117 707 D HA -0.088 4.571 4.640 0.032 0.000 0.197 707 D C 1.984 178.328 176.300 0.072 0.000 0.987 707 D CA 1.371 55.423 54.000 0.087 0.000 0.829 707 D CB -0.441 40.406 40.800 0.079 0.000 0.961 707 D HN 0.715 nan 8.370 nan 0.000 0.460 708 E N 0.055 120.293 120.200 0.063 0.000 2.110 708 E HA -0.125 4.244 4.350 0.032 0.000 0.193 708 E C 2.091 178.708 176.600 0.029 0.000 0.988 708 E CA 1.217 57.638 56.400 0.034 0.000 0.804 708 E CB -0.207 29.507 29.700 0.023 0.000 0.745 708 E HN 0.251 nan 8.360 nan 0.000 0.458 709 G N 1.183 110.032 108.800 0.081 0.000 2.421 709 G HA2 -0.248 3.731 3.960 0.032 0.000 0.216 709 G HA3 -0.248 3.731 3.960 0.032 0.000 0.216 709 G C 1.576 176.584 174.900 0.180 0.000 1.171 709 G CA 0.973 46.165 45.100 0.153 0.000 0.775 709 G HN 0.252 nan 8.290 nan 0.000 0.543 710 I N 0.188 120.844 120.570 0.144 0.000 2.226 710 I HA -0.173 4.016 4.170 0.032 0.000 0.245 710 I C 3.014 179.190 176.117 0.097 0.000 1.100 710 I CA 0.875 62.253 61.300 0.130 0.000 1.374 710 I CB -0.159 37.907 38.000 0.110 0.000 1.057 710 I HN 0.115 nan 8.210 nan 0.000 0.413 711 Q N 0.420 120.260 119.800 0.067 0.000 2.096 711 Q HA -0.248 4.112 4.340 0.032 0.000 0.204 711 Q C 2.316 178.337 176.000 0.034 0.000 0.982 711 Q CA 1.572 57.400 55.803 0.041 0.000 0.850 711 Q CB -0.406 28.347 28.738 0.024 0.000 0.901 711 Q HN 0.480 nan 8.270 nan 0.000 0.422 712 R N 0.057 120.565 120.500 0.013 0.000 2.081 712 R HA -0.098 4.261 4.340 0.032 0.000 0.235 712 R C 2.285 178.676 176.300 0.152 0.000 1.131 712 R CA 1.049 57.130 56.100 -0.032 0.000 0.960 712 R CB -0.005 30.089 30.300 -0.342 0.000 0.856 712 R HN 0.055 nan 8.270 nan 0.000 0.436 713 V N 1.190 121.265 119.914 0.269 0.000 2.343 713 V HA -0.256 3.883 4.120 0.032 0.000 0.247 713 V C 2.256 178.413 176.094 0.105 0.000 1.051 713 V CA 1.688 64.164 62.300 0.293 0.000 1.036 713 V CB -0.351 31.623 31.823 0.251 0.000 0.654 713 V HN 0.351 nan 8.190 nan 0.000 0.451 714 L N 0.297 121.558 121.223 0.063 0.000 2.156 714 L HA -0.090 4.270 4.340 0.032 0.000 0.208 714 L C 2.424 179.303 176.870 0.015 0.000 1.095 714 L CA 1.917 56.764 54.840 0.011 0.000 0.770 714 L CB -0.569 41.499 42.059 0.015 0.000 0.914 714 L HN 0.600 nan 8.230 nan 0.000 0.439 715 T N -5.690 108.887 114.554 0.039 0.000 2.985 715 T HA 0.121 4.490 4.350 0.032 0.000 0.254 715 T C 0.679 175.410 174.700 0.052 0.000 1.021 715 T CA 0.333 62.453 62.100 0.033 0.000 0.957 715 T CB 0.090 68.971 68.868 0.021 0.000 1.047 715 T HN 0.289 nan 8.240 nan 0.000 0.511 716 T N -1.104 113.505 114.554 0.092 0.000 2.838 716 T HA 0.530 4.899 4.350 0.032 0.000 0.292 716 T C -1.709 173.128 174.700 0.229 0.000 1.113 716 T CA -0.780 61.395 62.100 0.125 0.000 1.008 716 T CB 1.637 70.564 68.868 0.098 0.000 1.259 716 T HN -0.166 nan 8.240 nan 0.000 0.520 717 D N 1.586 122.130 120.400 0.238 0.000 2.558 717 D HA 0.319 4.978 4.640 0.032 0.000 0.221 717 D C -1.291 175.211 176.300 0.336 0.000 1.143 717 D CA 0.406 54.596 54.000 0.317 0.000 1.010 717 D CB -0.646 40.276 40.800 0.203 0.000 1.068 717 D HN 0.516 nan 8.370 nan 0.000 0.511 718 Y N 0.519 121.003 120.300 0.307 0.000 2.433 718 Y HA 0.511 5.081 4.550 0.032 0.000 0.337 718 Y C -1.419 174.661 175.900 0.300 0.000 1.026 718 Y CA -1.077 57.145 58.100 0.204 0.000 1.037 718 Y CB 1.294 39.850 38.460 0.161 0.000 1.245 718 Y HN 0.193 nan 8.280 nan 0.000 0.443 719 A N 5.591 128.217 122.820 -0.323 0.000 2.312 719 A HA 0.693 5.032 4.320 0.032 0.000 0.326 719 A C -2.031 175.294 177.584 -0.433 0.000 1.172 719 A CA -0.685 51.240 52.037 -0.185 0.000 0.821 719 A CB 1.164 20.008 19.000 -0.262 0.000 1.166 719 A HN 0.747 nan 8.150 nan 0.000 0.493 720 L N 2.945 124.116 121.223 -0.088 0.000 2.296 720 L HA 0.456 4.815 4.340 0.032 0.000 0.286 720 L C -0.861 176.020 176.870 0.019 0.000 1.023 720 L CA -0.489 54.349 54.840 -0.002 0.000 0.812 720 L CB 1.184 43.364 42.059 0.203 0.000 1.223 720 L HN 0.560 nan 8.230 nan 0.000 0.421 721 L N 6.368 127.599 121.223 0.014 0.000 2.319 721 L HA 0.402 4.761 4.340 0.032 0.000 0.280 721 L C -0.102 176.815 176.870 0.078 0.000 1.099 721 L CA 0.393 55.257 54.840 0.040 0.000 0.828 721 L CB 0.799 42.889 42.059 0.051 0.000 1.150 721 L HN 0.832 nan 8.230 nan 0.000 0.442 722 M N 2.705 122.339 119.600 0.057 0.000 2.470 722 M HA 0.343 4.842 4.480 0.032 0.000 0.285 722 M C -0.911 175.408 176.300 0.032 0.000 1.213 722 M CA -0.630 54.707 55.300 0.063 0.000 0.901 722 M CB 2.765 35.420 32.600 0.092 0.000 1.718 722 M HN 0.517 nan 8.290 nan 0.000 0.469 723 E N 1.149 121.372 120.200 0.038 0.000 2.392 723 E HA 0.090 4.460 4.350 0.032 0.000 0.264 723 E C 0.835 177.474 176.600 0.065 0.000 1.024 723 E CA 0.257 56.669 56.400 0.021 0.000 0.903 723 E CB 0.957 30.685 29.700 0.046 0.000 0.963 723 E HN 0.764 nan 8.360 nan 0.000 0.432 724 S N 1.585 117.293 115.700 0.013 0.000 2.383 724 S HA -0.227 4.263 4.470 0.032 0.000 0.229 724 S C 1.894 176.565 174.600 0.117 0.000 1.030 724 S CA 1.745 59.968 58.200 0.039 0.000 1.002 724 S CB -0.688 62.500 63.200 -0.020 0.000 0.829 724 S HN 0.694 nan 8.310 nan 0.000 0.467 725 T N -0.162 114.478 114.554 0.142 0.000 2.867 725 T HA 0.018 4.387 4.350 0.032 0.000 0.268 725 T C 1.952 176.979 174.700 0.544 0.000 1.057 725 T CA 1.395 63.669 62.100 0.290 0.000 1.136 725 T CB -0.732 68.284 68.868 0.246 0.000 0.874 725 T HN 0.398 nan 8.240 nan 0.000 0.466 726 S N 1.152 117.098 115.700 0.410 0.000 2.395 726 S HA 0.195 4.685 4.470 0.032 0.000 0.225 726 S C 1.965 176.746 174.600 0.302 0.000 1.027 726 S CA 0.545 58.960 58.200 0.360 0.000 0.965 726 S CB -0.393 62.971 63.200 0.273 0.000 0.812 726 S HN 0.477 nan 8.310 nan 0.000 0.482 727 I N 1.589 122.296 120.570 0.228 0.000 2.226 727 I HA -0.209 3.981 4.170 0.032 0.000 0.245 727 I C 2.393 178.628 176.117 0.196 0.000 1.100 727 I CA 1.282 62.688 61.300 0.176 0.000 1.374 727 I CB -0.411 37.661 38.000 0.120 0.000 1.057 727 I HN 0.306 nan 8.210 nan 0.000 0.413 728 E N 0.038 120.388 120.200 0.250 0.000 2.077 728 E HA -0.275 4.095 4.350 0.032 0.000 0.193 728 E C 2.058 178.852 176.600 0.323 0.000 0.989 728 E CA 1.509 58.069 56.400 0.266 0.000 0.800 728 E CB -0.254 29.610 29.700 0.272 0.000 0.746 728 E HN 0.460 nan 8.360 nan 0.000 0.452 729 Y N 1.121 121.581 120.300 0.267 0.000 2.114 729 Y HA -0.260 4.309 4.550 0.033 0.000 0.284 729 Y C 2.266 178.174 175.900 0.014 0.000 1.143 729 Y CA 1.730 59.849 58.100 0.032 0.000 1.135 729 Y CB -0.362 37.962 38.460 -0.228 0.000 0.980 729 Y HN 0.002 nan 8.280 nan 0.000 0.499 730 V N -2.161 117.830 119.914 0.128 0.000 2.453 730 V HA -0.166 3.973 4.120 0.032 0.000 0.247 730 V C 2.046 178.131 176.094 -0.015 0.000 1.048 730 V CA 2.207 64.527 62.300 0.034 0.000 1.049 730 V CB -1.776 30.121 31.823 0.123 0.000 0.672 730 V HN 0.576 nan 8.190 nan 0.000 0.457 731 T N -3.460 111.111 114.554 0.028 0.000 3.085 731 T HA -0.017 4.352 4.350 0.032 0.000 0.263 731 T C 1.710 176.405 174.700 -0.008 0.000 1.127 731 T CA 0.739 62.850 62.100 0.018 0.000 1.103 731 T CB -0.241 68.653 68.868 0.044 0.000 0.921 731 T HN 0.448 nan 8.240 nan 0.000 0.510 732 Q N 0.408 120.187 119.800 -0.035 0.000 2.360 732 Q HA 0.296 4.655 4.340 0.032 0.000 0.202 732 Q C 1.795 177.733 176.000 -0.102 0.000 0.915 732 Q CA 0.290 56.063 55.803 -0.051 0.000 0.943 732 Q CB 0.292 29.016 28.738 -0.023 0.000 1.064 732 Q HN 0.632 nan 8.270 nan 0.000 0.511 733 R N -0.615 119.804 120.500 -0.136 0.000 2.167 733 R HA 0.142 4.502 4.340 0.032 0.000 0.195 733 R C 0.578 176.831 176.300 -0.077 0.000 1.027 733 R CA -0.018 55.996 56.100 -0.143 0.000 1.114 733 R CB 0.388 30.543 30.300 -0.243 0.000 1.075 733 R HN -0.055 nan 8.270 nan 0.000 0.538 734 N N 0.761 119.427 118.700 -0.056 0.000 2.501 734 N HA 0.083 4.842 4.740 0.032 0.000 0.245 734 N C -0.078 175.418 175.510 -0.023 0.000 0.974 734 N CA -0.261 52.771 53.050 -0.030 0.000 0.941 734 N CB 1.244 39.721 38.487 -0.016 0.000 1.122 734 N HN 0.150 nan 8.380 nan 0.000 0.507 735 c N 2.497 121.084 118.600 -0.022 0.000 2.539 735 c HA 0.108 4.697 4.570 0.032 0.000 0.271 735 c C 1.713 175.792 174.090 -0.019 0.000 1.412 735 c CA -0.116 56.203 56.329 -0.017 0.000 1.729 735 c CB -1.782 40.719 42.510 -0.015 0.000 1.739 735 c HN 0.719 nan 8.230 nan 0.000 0.570 736 N N 0.285 118.971 118.700 -0.024 0.000 2.463 736 N HA 0.145 4.905 4.740 0.032 0.000 0.181 736 N C 0.047 175.527 175.510 -0.051 0.000 1.078 736 N CA 0.317 53.345 53.050 -0.038 0.000 0.902 736 N CB 0.169 38.631 38.487 -0.042 0.000 0.970 736 N HN 0.486 nan 8.380 nan 0.000 0.451 737 L N -0.376 120.829 121.223 -0.030 0.000 2.344 737 L HA 0.500 4.859 4.340 0.032 0.000 0.272 737 L C 0.113 176.984 176.870 0.002 0.000 1.035 737 L CA -0.463 54.365 54.840 -0.020 0.000 0.807 737 L CB 2.000 44.063 42.059 0.006 0.000 1.237 737 L HN -0.132 nan 8.230 nan 0.000 0.442 738 T N 0.606 115.172 114.554 0.020 0.000 2.894 738 T HA 0.196 4.566 4.350 0.032 0.000 0.309 738 T C -1.162 173.575 174.700 0.062 0.000 1.208 738 T CA -0.511 61.612 62.100 0.038 0.000 1.016 738 T CB 1.889 70.777 68.868 0.033 0.000 1.192 738 T HN 0.627 nan 8.240 nan 0.000 0.491 739 Q N 2.839 122.673 119.800 0.057 0.000 2.327 739 Q HA 0.438 4.797 4.340 0.032 0.000 0.254 739 Q C -0.774 175.257 176.000 0.053 0.000 0.952 739 Q CA -0.491 55.346 55.803 0.056 0.000 0.884 739 Q CB 0.477 29.242 28.738 0.046 0.000 1.224 739 Q HN 0.488 nan 8.270 nan 0.000 0.422 740 I N 3.853 124.452 120.570 0.049 0.000 2.362 740 I HA 0.429 4.618 4.170 0.032 0.000 0.289 740 I C 0.817 176.943 176.117 0.015 0.000 0.994 740 I CA 0.511 61.833 61.300 0.036 0.000 1.158 740 I CB 0.189 38.210 38.000 0.035 0.000 1.315 740 I HN 0.953 nan 8.210 nan 0.000 0.451 741 G N 4.945 113.753 108.800 0.013 0.000 2.698 741 G HA2 -0.045 3.934 3.960 0.032 0.000 0.233 741 G HA3 -0.045 3.934 3.960 0.032 0.000 0.233 741 G C 0.098 175.001 174.900 0.005 0.000 1.352 741 G CA -0.270 44.835 45.100 0.008 0.000 0.879 741 G HN 0.985 nan 8.290 nan 0.000 0.567 742 G N -1.711 107.090 108.800 0.001 0.000 2.736 742 G HA2 0.683 4.662 3.960 0.032 0.000 0.229 742 G HA3 0.683 4.662 3.960 0.032 0.000 0.229 742 G C -0.581 174.303 174.900 -0.025 0.000 1.380 742 G CA -0.593 44.502 45.100 -0.009 0.000 1.040 742 G HN 0.916 nan 8.290 nan 0.000 0.568 743 L N 0.170 121.368 121.223 -0.041 0.000 2.326 743 L HA 0.386 4.745 4.340 0.032 0.000 0.278 743 L C 1.408 178.228 176.870 -0.083 0.000 1.092 743 L CA 0.068 54.861 54.840 -0.077 0.000 0.810 743 L CB 1.557 43.564 42.059 -0.087 0.000 1.153 743 L HN 0.427 nan 8.230 nan 0.000 0.439 744 I N 1.242 121.721 120.570 -0.152 0.000 2.852 744 I HA -0.016 4.173 4.170 0.032 0.000 0.264 744 I C 0.112 176.110 176.117 -0.197 0.000 1.179 744 I CA 0.498 61.692 61.300 -0.177 0.000 1.480 744 I CB -0.001 37.756 38.000 -0.405 0.000 1.111 744 I HN 0.752 nan 8.210 nan 0.000 0.441 745 D N -1.295 118.951 120.400 -0.256 0.000 2.825 745 D HA 0.318 4.977 4.640 0.032 0.000 0.327 745 D C -0.844 175.354 176.300 -0.170 0.000 1.277 745 D CA -0.596 53.288 54.000 -0.193 0.000 0.950 745 D CB 1.684 42.326 40.800 -0.265 0.000 1.438 745 D HN -0.219 nan 8.370 nan 0.000 0.526 746 S N -1.106 114.510 115.700 -0.140 0.000 2.572 746 S HA 0.655 5.145 4.470 0.032 0.000 0.274 746 S C -1.427 173.083 174.600 -0.151 0.000 1.150 746 S CA -0.714 57.399 58.200 -0.145 0.000 0.944 746 S CB 0.514 63.648 63.200 -0.110 0.000 1.071 746 S HN 0.757 nan 8.310 nan 0.000 0.479 747 K N 1.937 122.218 120.400 -0.199 0.000 2.580 747 K HA 0.700 5.039 4.320 0.032 0.000 0.288 747 K C -0.492 175.929 176.600 -0.299 0.000 1.041 747 K CA -1.157 55.001 56.287 -0.215 0.000 0.855 747 K CB 0.712 33.094 32.500 -0.198 0.000 1.543 747 K HN 0.669 nan 8.250 nan 0.000 0.388 748 G N -0.135 108.472 108.800 -0.321 0.000 2.569 748 G HA2 0.601 4.580 3.960 0.032 0.000 0.300 748 G HA3 0.601 4.580 3.960 0.032 0.000 0.300 748 G C -1.749 172.895 174.900 -0.427 0.000 1.269 748 G CA -0.558 44.301 45.100 -0.403 0.000 0.959 748 G HN 0.288 nan 8.290 nan 0.000 0.478 749 Y N -0.362 119.632 120.300 -0.509 0.000 2.334 749 Y HA 0.674 5.242 4.550 0.029 0.000 0.328 749 Y C 0.885 176.316 175.900 -0.782 0.000 1.130 749 Y CA -0.949 56.749 58.100 -0.670 0.000 1.163 749 Y CB 1.958 39.845 38.460 -0.955 0.000 1.207 749 Y HN 0.711 nan 8.280 nan 0.000 0.471 750 G N 0.745 109.456 108.800 -0.149 0.000 2.672 750 G HA2 0.527 4.506 3.960 0.032 0.000 0.292 750 G HA3 0.527 4.506 3.960 0.032 0.000 0.292 750 G C -1.771 173.436 174.900 0.511 0.000 1.375 750 G CA -0.856 44.353 45.100 0.181 0.000 0.890 750 G HN 0.409 nan 8.290 nan 0.000 0.476 751 V N 0.597 120.809 119.914 0.497 0.000 2.508 751 V HA 0.519 4.658 4.120 0.032 0.000 0.281 751 V C 1.203 177.401 176.094 0.175 0.000 1.041 751 V CA 0.295 62.776 62.300 0.303 0.000 1.016 751 V CB 1.025 32.962 31.823 0.189 0.000 0.984 751 V HN 0.918 nan 8.190 nan 0.000 0.478 752 G N 3.403 112.202 108.800 -0.002 0.000 2.377 752 G HA2 0.645 4.625 3.960 0.032 0.000 0.299 752 G HA3 0.645 4.625 3.960 0.032 0.000 0.299 752 G C -0.133 174.629 174.900 -0.231 0.000 1.150 752 G CA -0.000 44.927 45.100 -0.288 0.000 0.847 752 G HN 0.862 nan 8.290 nan 0.000 0.501 753 T N -0.254 114.139 114.554 -0.269 0.000 2.896 753 T HA 0.719 5.089 4.350 0.032 0.000 0.297 753 T C -3.155 171.381 174.700 -0.273 0.000 1.108 753 T CA -1.931 60.038 62.100 -0.217 0.000 1.004 753 T CB 2.488 71.287 68.868 -0.113 0.000 1.159 753 T HN 0.247 nan 8.240 nan 0.000 0.499 754 P HA 0.281 nan 4.420 nan 0.000 0.269 754 P C 0.040 177.219 177.300 -0.201 0.000 1.215 754 P CA -0.528 62.358 63.100 -0.355 0.000 0.780 754 P CB 0.217 31.476 31.700 -0.735 0.000 0.898 755 I N 1.663 122.145 120.570 -0.147 0.000 2.826 755 I HA -0.047 4.143 4.170 0.032 0.000 0.295 755 I C 1.636 177.742 176.117 -0.019 0.000 1.213 755 I CA 1.554 62.808 61.300 -0.076 0.000 1.436 755 I CB -0.620 37.345 38.000 -0.057 0.000 1.348 755 I HN 0.761 nan 8.210 nan 0.000 0.570 756 G N 3.918 112.706 108.800 -0.020 0.000 2.179 756 G HA2 -0.290 3.689 3.960 0.032 0.000 0.260 756 G HA3 -0.290 3.689 3.960 0.032 0.000 0.260 756 G C 0.478 175.376 174.900 -0.004 0.000 0.977 756 G CA 0.303 45.402 45.100 -0.003 0.000 0.641 756 G HN 0.736 nan 8.290 nan 0.000 0.533 757 S N 1.430 117.121 115.700 -0.015 0.000 2.546 757 S HA 0.389 4.879 4.470 0.032 0.000 0.290 757 S C 0.133 174.709 174.600 -0.040 0.000 1.290 757 S CA 0.005 58.202 58.200 -0.003 0.000 1.069 757 S CB 1.057 64.259 63.200 0.004 0.000 0.846 757 S HN 0.271 nan 8.310 nan 0.000 0.495 758 P HA 0.020 nan 4.420 nan 0.000 0.242 758 P C 0.104 177.191 177.300 -0.356 0.000 1.197 758 P CA 0.758 63.703 63.100 -0.259 0.000 0.765 758 P CB -0.081 31.390 31.700 -0.382 0.000 0.936 759 Y N -0.762 119.509 120.300 -0.049 0.000 2.509 759 Y HA 0.186 4.753 4.550 0.028 0.000 0.270 759 Y C 2.751 178.635 175.900 -0.026 0.000 1.103 759 Y CA -0.082 57.987 58.100 -0.051 0.000 1.278 759 Y CB -0.447 37.942 38.460 -0.118 0.000 1.087 759 Y HN -0.208 nan 8.280 nan 0.000 0.542 760 R N 1.255 121.812 120.500 0.095 0.000 2.083 760 R HA -0.182 4.177 4.340 0.032 0.000 0.237 760 R C 0.957 177.300 176.300 0.071 0.000 1.137 760 R CA 2.184 58.325 56.100 0.069 0.000 0.951 760 R CB -0.502 29.816 30.300 0.031 0.000 0.851 760 R HN 0.314 nan 8.270 nan 0.000 0.434 761 D N 0.439 120.868 120.400 0.048 0.000 2.144 761 D HA -0.117 4.542 4.640 0.032 0.000 0.200 761 D C 1.928 178.265 176.300 0.061 0.000 0.978 761 D CA 1.175 55.202 54.000 0.045 0.000 0.833 761 D CB -0.059 40.754 40.800 0.023 0.000 0.961 761 D HN 0.300 nan 8.370 nan 0.000 0.470 762 K N 0.281 120.723 120.400 0.071 0.000 2.097 762 K HA -0.050 4.289 4.320 0.032 0.000 0.206 762 K C 2.134 178.807 176.600 0.121 0.000 1.049 762 K CA 0.503 56.848 56.287 0.097 0.000 0.933 762 K CB 0.142 32.717 32.500 0.124 0.000 0.717 762 K HN 0.104 nan 8.250 nan 0.000 0.442 763 I N 1.151 121.802 120.570 0.136 0.000 2.226 763 I HA -0.237 3.952 4.170 0.032 0.000 0.245 763 I C 2.100 178.286 176.117 0.116 0.000 1.100 763 I CA 1.557 62.936 61.300 0.132 0.000 1.374 763 I CB -1.132 36.943 38.000 0.125 0.000 1.057 763 I HN 0.206 nan 8.210 nan 0.000 0.413 764 T N 1.508 116.125 114.554 0.106 0.000 2.720 764 T HA -0.139 4.230 4.350 0.032 0.000 0.268 764 T C 2.037 176.789 174.700 0.086 0.000 1.037 764 T CA 1.357 63.517 62.100 0.100 0.000 1.144 764 T CB -0.224 68.695 68.868 0.085 0.000 0.864 764 T HN 0.208 nan 8.240 nan 0.000 0.444 765 I N 1.074 121.689 120.570 0.075 0.000 2.226 765 I HA -0.182 4.008 4.170 0.032 0.000 0.245 765 I C 2.819 178.975 176.117 0.065 0.000 1.100 765 I CA 1.121 62.459 61.300 0.063 0.000 1.374 765 I CB -0.401 37.632 38.000 0.055 0.000 1.057 765 I HN 0.186 nan 8.210 nan 0.000 0.413 766 A N 0.762 123.627 122.820 0.074 0.000 1.902 766 A HA -0.172 4.168 4.320 0.032 0.000 0.217 766 A C 2.298 179.921 177.584 0.065 0.000 1.181 766 A CA 1.472 53.548 52.037 0.065 0.000 0.623 766 A CB -0.797 18.245 19.000 0.070 0.000 0.818 766 A HN 0.375 nan 8.150 nan 0.000 0.443 767 I N -0.349 120.273 120.570 0.087 0.000 2.226 767 I HA -0.259 3.931 4.170 0.032 0.000 0.245 767 I C 2.340 178.517 176.117 0.100 0.000 1.100 767 I CA 1.079 62.445 61.300 0.110 0.000 1.374 767 I CB -0.225 37.875 38.000 0.167 0.000 1.057 767 I HN 0.304 nan 8.210 nan 0.000 0.413 768 L N -0.051 121.222 121.223 0.084 0.000 2.083 768 L HA -0.263 4.097 4.340 0.032 0.000 0.209 768 L C 2.644 179.549 176.870 0.057 0.000 1.083 768 L CA 1.350 56.231 54.840 0.068 0.000 0.752 768 L CB -0.618 41.474 42.059 0.056 0.000 0.899 768 L HN 0.375 nan 8.230 nan 0.000 0.433 769 Q N 0.549 120.380 119.800 0.052 0.000 2.030 769 Q HA -0.226 4.134 4.340 0.032 0.000 0.204 769 Q C 2.376 178.402 176.000 0.043 0.000 0.986 769 Q CA 1.673 57.501 55.803 0.042 0.000 0.843 769 Q CB -0.093 28.667 28.738 0.036 0.000 0.904 769 Q HN 0.506 nan 8.270 nan 0.000 0.420 770 L N 0.515 121.768 121.223 0.049 0.000 2.083 770 L HA -0.224 4.135 4.340 0.032 0.000 0.209 770 L C 2.797 179.709 176.870 0.071 0.000 1.083 770 L CA 1.516 56.386 54.840 0.050 0.000 0.752 770 L CB -0.589 41.494 42.059 0.040 0.000 0.899 770 L HN 0.434 nan 8.230 nan 0.000 0.433 771 Q N 0.715 120.565 119.800 0.083 0.000 1.993 771 Q HA -0.255 4.104 4.340 0.032 0.000 0.202 771 Q C 2.002 178.039 176.000 0.062 0.000 0.984 771 Q CA 1.981 57.837 55.803 0.089 0.000 0.837 771 Q CB -0.030 28.761 28.738 0.088 0.000 0.902 771 Q HN 0.526 nan 8.270 nan 0.000 0.423 772 E N 0.151 120.380 120.200 0.048 0.000 2.150 772 E HA -0.164 4.206 4.350 0.032 0.000 0.193 772 E C 1.639 178.256 176.600 0.029 0.000 0.985 772 E CA 1.017 57.436 56.400 0.032 0.000 0.814 772 E CB 0.095 29.811 29.700 0.027 0.000 0.752 772 E HN 0.467 nan 8.360 nan 0.000 0.466 773 E N -0.548 119.674 120.200 0.036 0.000 2.511 773 E HA -0.002 4.368 4.350 0.032 0.000 0.196 773 E C 0.986 177.612 176.600 0.042 0.000 1.066 773 E CA 0.293 56.713 56.400 0.033 0.000 0.871 773 E CB 0.328 30.047 29.700 0.031 0.000 0.863 773 E HN 0.382 nan 8.360 nan 0.000 0.520 774 G N 1.690 110.523 108.800 0.056 0.000 2.179 774 G HA2 -0.362 3.618 3.960 0.032 0.000 0.260 774 G HA3 -0.362 3.618 3.960 0.032 0.000 0.260 774 G C 0.911 175.884 174.900 0.121 0.000 0.977 774 G CA 0.699 45.849 45.100 0.083 0.000 0.641 774 G HN 0.247 nan 8.290 nan 0.000 0.533 775 K N -0.303 120.151 120.400 0.089 0.000 2.097 775 K HA 0.210 4.549 4.320 0.032 0.000 0.205 775 K C 2.554 179.211 176.600 0.095 0.000 1.050 775 K CA 1.218 57.550 56.287 0.075 0.000 0.938 775 K CB -0.178 32.344 32.500 0.038 0.000 0.718 775 K HN 0.466 nan 8.250 nan 0.000 0.442 776 L N -0.158 121.143 121.223 0.129 0.000 2.046 776 L HA -0.213 4.146 4.340 0.032 0.000 0.208 776 L C 2.560 179.579 176.870 0.248 0.000 1.077 776 L CA 1.418 56.373 54.840 0.193 0.000 0.747 776 L CB -0.593 41.614 42.059 0.247 0.000 0.896 776 L HN 0.287 nan 8.230 nan 0.000 0.432 777 H N 0.285 119.428 119.070 0.122 0.000 2.321 777 H HA -0.182 4.393 4.556 0.031 0.000 0.300 777 H C 2.311 177.703 175.328 0.106 0.000 1.087 777 H CA 1.930 58.035 56.048 0.095 0.000 1.319 777 H CB -0.018 29.777 29.762 0.055 0.000 1.379 777 H HN 0.130 nan 8.280 nan 0.000 0.501 778 M N -0.697 118.963 119.600 0.100 0.000 2.108 778 M HA -0.197 4.303 4.480 0.032 0.000 0.261 778 M C 2.414 178.748 176.300 0.056 0.000 1.066 778 M CA 1.892 57.215 55.300 0.039 0.000 1.107 778 M CB -0.207 32.435 32.600 0.070 0.000 1.356 778 M HN 0.337 nan 8.290 nan 0.000 0.406 779 M N -0.326 119.349 119.600 0.125 0.000 2.159 779 M HA -0.188 4.312 4.480 0.032 0.000 0.263 779 M C 2.230 178.842 176.300 0.520 0.000 1.063 779 M CA 1.527 56.970 55.300 0.237 0.000 1.110 779 M CB -0.333 32.263 32.600 -0.006 0.000 1.374 779 M HN 0.077 nan 8.290 nan 0.000 0.411 780 K N 0.826 121.485 120.400 0.432 0.000 2.026 780 K HA -0.161 4.178 4.320 0.032 0.000 0.208 780 K C 1.624 178.370 176.600 0.243 0.000 1.048 780 K CA 1.616 58.073 56.287 0.282 0.000 0.929 780 K CB -0.032 32.392 32.500 -0.128 0.000 0.713 780 K HN 0.314 nan 8.250 nan 0.000 0.439 781 E N 0.277 120.488 120.200 0.018 0.000 2.085 781 E HA -0.234 4.136 4.350 0.032 0.000 0.194 781 E C 1.952 178.604 176.600 0.088 0.000 0.994 781 E CA 1.362 57.766 56.400 0.006 0.000 0.801 781 E CB -0.069 29.560 29.700 -0.119 0.000 0.743 781 E HN 0.299 nan 8.360 nan 0.000 0.453 782 K N 0.042 120.470 120.400 0.047 0.000 2.057 782 K HA -0.176 4.164 4.320 0.032 0.000 0.207 782 K C 1.435 177.899 176.600 -0.227 0.000 1.049 782 K CA 1.522 57.711 56.287 -0.164 0.000 0.931 782 K CB -0.066 32.241 32.500 -0.323 0.000 0.714 782 K HN 0.172 nan 8.250 nan 0.000 0.440 783 W N -1.172 120.303 121.300 0.293 0.000 2.942 783 W HA 0.114 4.791 4.660 0.029 0.000 0.263 783 W C 1.626 178.281 176.519 0.228 0.000 1.296 783 W CA -0.624 56.857 57.345 0.227 0.000 1.504 783 W CB 0.168 29.749 29.460 0.202 0.000 1.096 783 W HN 0.148 nan 8.180 nan 0.000 0.639 784 W N 0.666 122.127 121.300 0.267 0.000 2.872 784 W HA 0.158 4.840 4.660 0.036 0.000 0.266 784 W C 1.603 178.190 176.519 0.113 0.000 1.276 784 W CA 0.243 57.740 57.345 0.254 0.000 1.471 784 W CB -0.361 29.209 29.460 0.184 0.000 1.071 784 W HN -0.393 nan 8.180 nan 0.000 0.619 785 R N 1.685 122.332 120.500 0.246 0.000 2.523 785 R HA 0.269 4.628 4.340 0.032 0.000 0.281 785 R C 0.420 176.750 176.300 0.050 0.000 0.969 785 R CA 1.307 57.470 56.100 0.106 0.000 1.093 785 R CB -0.626 29.696 30.300 0.036 0.000 0.917 785 R HN 0.210 nan 8.270 nan 0.000 0.408 786 G N -0.487 108.328 108.800 0.025 0.000 3.407 786 G HA2 0.510 4.489 3.960 0.032 0.000 0.187 786 G HA3 0.510 4.489 3.960 0.032 0.000 0.187 786 G C 0.099 175.023 174.900 0.039 0.000 1.262 786 G CA 0.311 45.437 45.100 0.043 0.000 0.808 786 G HN 1.269 nan 8.290 nan 0.000 0.687 787 N N -0.161 118.554 118.700 0.024 0.000 2.407 787 N HA 0.534 5.294 4.740 0.032 0.000 0.277 787 N C 0.504 176.014 175.510 -0.001 0.000 0.995 787 N CA -0.034 53.026 53.050 0.017 0.000 0.903 787 N CB 1.720 40.222 38.487 0.025 0.000 1.218 787 N HN 1.004 nan 8.380 nan 0.000 0.487 788 G N -0.664 108.128 108.800 -0.014 0.000 3.274 788 G HA2 0.361 4.341 3.960 0.032 0.000 0.250 788 G HA3 0.361 4.341 3.960 0.032 0.000 0.250 788 G C -0.048 174.842 174.900 -0.017 0.000 1.024 788 G CA 0.237 45.325 45.100 -0.021 0.000 0.840 788 G HN 0.745 nan 8.290 nan 0.000 0.522 789 c N 0.688 119.282 118.600 -0.010 0.000 2.634 789 c HA 0.671 5.261 4.570 0.032 0.000 0.313 789 c C -1.787 172.303 174.090 0.000 0.000 1.198 789 c CA -1.231 55.094 56.329 -0.007 0.000 1.605 789 c CB 1.604 44.108 42.510 -0.009 0.000 2.196 789 c HN 0.287 nan 8.230 nan 0.000 0.486 790 P HA 0.000 nan 4.420 nan 0.000 0.216 790 P CA 0.000 63.102 63.100 0.003 0.000 0.800 790 P CB 0.000 31.701 31.700 0.002 0.000 0.726