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 3fv1_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 0.000 177.617 177.584 0.055 0.000 1.274 415 A CA 0.000 52.062 52.037 0.042 0.000 0.836 415 A CB 0.000 19.023 19.000 0.039 0.000 0.831 416 N N 1.355 120.101 118.700 0.076 0.000 2.353 416 N HA 0.061 4.935 4.740 0.223 0.000 0.248 416 N C 0.378 175.940 175.510 0.087 0.000 1.240 416 N CA 0.232 53.341 53.050 0.099 0.000 0.862 416 N CB 0.340 38.915 38.487 0.148 0.000 1.086 416 N HN 0.737 nan 8.380 nan 0.000 0.453 417 R N 0.720 121.267 120.500 0.079 0.000 2.585 417 R HA -0.013 4.461 4.340 0.223 0.000 0.275 417 R C -0.323 176.004 176.300 0.045 0.000 1.018 417 R CA 0.202 56.334 56.100 0.054 0.000 1.072 417 R CB 0.249 30.576 30.300 0.046 0.000 0.953 417 R HN 0.425 nan 8.270 nan 0.000 0.419 418 T N 6.004 120.580 114.554 0.038 0.000 2.867 418 T HA 0.097 4.581 4.350 0.223 0.000 0.297 418 T C 0.358 175.058 174.700 0.000 0.000 0.989 418 T CA -0.071 62.055 62.100 0.044 0.000 1.159 418 T CB 0.172 69.061 68.868 0.034 0.000 0.928 418 T HN 0.366 nan 8.240 nan 0.000 0.538 419 L N 4.262 125.468 121.223 -0.028 0.000 2.380 419 L HA 0.319 4.793 4.340 0.223 0.000 0.273 419 L C 0.386 177.223 176.870 -0.055 0.000 1.138 419 L CA -0.799 53.938 54.840 -0.172 0.000 0.832 419 L CB 0.404 42.151 42.059 -0.519 0.000 1.124 419 L HN 0.409 nan 8.230 nan 0.000 0.454 420 I N 3.879 124.396 120.570 -0.089 0.000 2.325 420 I HA 0.200 4.504 4.170 0.223 0.000 0.291 420 I C 0.109 176.178 176.117 -0.080 0.000 1.019 420 I CA -0.288 60.985 61.300 -0.045 0.000 1.302 420 I CB 1.383 39.358 38.000 -0.042 0.000 1.401 420 I HN 0.183 nan 8.210 nan 0.000 0.485 421 V N 5.735 125.625 119.914 -0.040 0.000 2.347 421 V HA 0.236 4.490 4.120 0.223 0.000 0.280 421 V C 0.556 176.589 176.094 -0.102 0.000 1.021 421 V CA -0.535 61.712 62.300 -0.087 0.000 0.847 421 V CB 1.662 33.438 31.823 -0.077 0.000 0.990 421 V HN 0.819 nan 8.190 nan 0.000 0.444 422 T N 4.032 118.510 114.554 -0.127 0.000 2.869 422 T HA 0.541 5.025 4.350 0.223 0.000 0.295 422 T C -0.092 174.499 174.700 -0.182 0.000 0.987 422 T CA 0.317 62.332 62.100 -0.142 0.000 1.109 422 T CB 1.024 69.814 68.868 -0.130 0.000 0.932 422 T HN 0.928 nan 8.240 nan 0.000 0.518 423 T N 3.418 117.837 114.554 -0.225 0.000 2.645 423 T HA 0.693 5.177 4.350 0.223 0.000 0.300 423 T C -1.846 172.660 174.700 -0.323 0.000 1.210 423 T CA -0.635 61.297 62.100 -0.282 0.000 1.034 423 T CB 1.049 69.726 68.868 -0.319 0.000 1.537 423 T HN 0.679 nan 8.240 nan 0.000 0.492 424 I N 1.246 121.599 120.570 -0.361 0.000 2.752 424 I HA 0.504 4.808 4.170 0.223 0.000 0.295 424 I C -1.276 174.659 176.117 -0.303 0.000 1.219 424 I CA -1.127 59.958 61.300 -0.358 0.000 1.030 424 I CB 1.725 39.404 38.000 -0.535 0.000 1.259 424 I HN 0.601 nan 8.210 nan 0.000 0.423 425 L N 5.770 126.844 121.223 -0.248 0.000 2.477 425 L HA 0.283 4.757 4.340 0.223 0.000 0.272 425 L C -0.523 176.282 176.870 -0.109 0.000 1.157 425 L CA 0.586 55.302 54.840 -0.206 0.000 0.889 425 L CB 0.174 42.119 42.059 -0.191 0.000 1.158 425 L HN 0.491 nan 8.230 nan 0.000 0.473 426 E N 2.931 123.082 120.200 -0.082 0.000 2.428 426 E HA 0.179 4.663 4.350 0.223 0.000 0.307 426 E C -1.282 175.298 176.600 -0.033 0.000 0.902 426 E CA -0.438 55.965 56.400 0.006 0.000 0.799 426 E CB 1.053 30.800 29.700 0.077 0.000 1.351 426 E HN 0.467 nan 8.360 nan 0.000 0.392 427 E N 5.225 125.366 120.200 -0.099 0.000 2.360 427 E HA 0.150 4.634 4.350 0.223 0.000 0.269 427 E C -1.767 174.404 176.600 -0.715 0.000 1.022 427 E CA -1.574 54.630 56.400 -0.327 0.000 0.887 427 E CB 0.930 30.523 29.700 -0.178 0.000 0.990 427 E HN 0.331 nan 8.360 nan 0.000 0.426 428 P HA 0.045 nan 4.420 nan 0.000 0.254 428 P C -0.169 176.644 177.300 -0.811 0.000 1.620 428 P CA 0.163 62.681 63.100 -0.970 0.000 1.050 428 P CB 0.067 31.070 31.700 -1.161 0.000 1.539 429 Y N 0.056 120.084 120.300 -0.454 0.000 2.206 429 Y HA 0.025 4.713 4.550 0.229 0.000 0.292 429 Y C 1.358 177.057 175.900 -0.336 0.000 1.123 429 Y CA 1.083 59.012 58.100 -0.285 0.000 1.142 429 Y CB 0.014 38.382 38.460 -0.154 0.000 1.006 429 Y HN -0.250 nan 8.280 nan 0.000 0.518 430 V N 1.383 121.209 119.914 -0.148 0.000 2.567 430 V HA 0.366 4.620 4.120 0.223 0.000 0.298 430 V C -0.641 175.340 176.094 -0.188 0.000 1.047 430 V CA -0.861 61.315 62.300 -0.208 0.000 0.880 430 V CB 1.605 33.272 31.823 -0.260 0.000 1.009 430 V HN 0.089 nan 8.190 nan 0.000 0.429 431 M N 3.354 122.876 119.600 -0.130 0.000 2.575 431 M HA 0.583 5.197 4.480 0.223 0.000 0.284 431 M C -1.570 174.754 176.300 0.041 0.000 1.253 431 M CA -0.767 54.487 55.300 -0.076 0.000 0.861 431 M CB 2.903 35.476 32.600 -0.045 0.000 1.733 431 M HN 0.461 nan 8.290 nan 0.000 0.462 432 Y N 1.541 121.912 120.300 0.118 0.000 2.496 432 Y HA 0.217 4.902 4.550 0.225 0.000 0.334 432 Y C 0.697 176.608 175.900 0.018 0.000 1.080 432 Y CA 0.019 58.144 58.100 0.041 0.000 1.355 432 Y CB 0.115 38.574 38.460 -0.002 0.000 1.193 432 Y HN 0.493 nan 8.280 nan 0.000 0.523 433 R N 2.680 123.277 120.500 0.162 0.000 2.570 433 R HA 0.282 4.756 4.340 0.223 0.000 0.277 433 R C 0.052 176.391 176.300 0.065 0.000 1.039 433 R CA -0.245 55.917 56.100 0.104 0.000 1.065 433 R CB 0.246 30.586 30.300 0.068 0.000 0.964 433 R HN 0.711 nan 8.270 nan 0.000 0.428 434 K N 2.178 122.617 120.400 0.064 0.000 2.368 434 K HA 0.184 4.638 4.320 0.223 0.000 0.282 434 K C -0.302 176.301 176.600 0.004 0.000 1.035 434 K CA 0.100 56.407 56.287 0.032 0.000 0.973 434 K CB 1.358 33.883 32.500 0.042 0.000 0.957 434 K HN 0.693 nan 8.250 nan 0.000 0.474 435 S N 0.258 115.944 115.700 -0.023 0.000 2.550 435 S HA 0.406 5.010 4.470 0.223 0.000 0.270 435 S C -0.542 174.033 174.600 -0.042 0.000 1.145 435 S CA -0.552 57.626 58.200 -0.037 0.000 0.852 435 S CB 1.498 64.657 63.200 -0.068 0.000 1.119 435 S HN 0.642 nan 8.310 nan 0.000 0.465 436 D N 1.610 121.989 120.400 -0.035 0.000 2.305 436 D HA 0.209 4.983 4.640 0.223 0.000 0.206 436 D C 0.743 177.018 176.300 -0.043 0.000 0.974 436 D CA 0.808 54.788 54.000 -0.032 0.000 0.871 436 D CB 0.221 41.008 40.800 -0.020 0.000 0.947 436 D HN 0.635 nan 8.370 nan 0.000 0.516 437 K N 1.318 121.685 120.400 -0.055 0.000 2.340 437 K HA 0.587 5.041 4.320 0.223 0.000 0.244 437 K C -2.875 173.652 176.600 -0.123 0.000 0.973 437 K CA -1.776 54.472 56.287 -0.064 0.000 0.828 437 K CB 0.194 32.673 32.500 -0.035 0.000 1.226 437 K HN -0.231 nan 8.250 nan 0.000 0.437 438 P HA 0.268 nan 4.420 nan 0.000 0.265 438 P C -0.830 176.172 177.300 -0.496 0.000 1.193 438 P CA -0.171 62.727 63.100 -0.336 0.000 0.765 438 P CB 0.308 31.832 31.700 -0.293 0.000 0.823 439 L N 3.298 124.146 121.223 -0.625 0.000 2.330 439 L HA 0.560 5.034 4.340 0.223 0.000 0.271 439 L C -0.495 175.898 176.870 -0.794 0.000 1.013 439 L CA -0.835 53.683 54.840 -0.538 0.000 0.816 439 L CB 1.138 43.021 42.059 -0.293 0.000 1.287 439 L HN 0.361 nan 8.230 nan 0.000 0.435 440 Y N -0.474 119.772 120.300 -0.091 0.000 2.581 440 Y HA 0.676 5.359 4.550 0.223 0.000 0.345 440 Y C 0.766 176.627 175.900 -0.066 0.000 1.036 440 Y CA -0.110 57.943 58.100 -0.077 0.000 1.042 440 Y CB 1.721 40.153 38.460 -0.047 0.000 1.289 440 Y HN 0.781 nan 8.280 nan 0.000 0.471 441 G N 1.586 110.468 108.800 0.136 0.000 2.564 441 G HA2 -0.374 3.720 3.960 0.223 0.000 0.273 441 G HA3 -0.374 3.720 3.960 0.223 0.000 0.273 441 G C 0.654 175.610 174.900 0.093 0.000 1.242 441 G CA 0.557 45.722 45.100 0.108 0.000 0.951 441 G HN 0.691 nan 8.290 nan 0.000 0.564 442 N N 0.662 119.442 118.700 0.132 0.000 2.289 442 N HA -0.048 4.826 4.740 0.223 0.000 0.184 442 N C 1.648 177.240 175.510 0.135 0.000 1.016 442 N CA 1.476 54.662 53.050 0.226 0.000 0.872 442 N CB -0.416 38.165 38.487 0.156 0.000 0.973 442 N HN 0.601 nan 8.380 nan 0.000 0.433 443 D N 0.677 121.096 120.400 0.031 0.000 2.309 443 D HA -0.028 4.746 4.640 0.223 0.000 0.212 443 D C 1.608 177.846 176.300 -0.103 0.000 0.968 443 D CA 0.492 54.488 54.000 -0.006 0.000 0.882 443 D CB 0.137 40.935 40.800 -0.002 0.000 0.918 443 D HN 0.185 nan 8.370 nan 0.000 0.503 444 R N -1.088 119.237 120.500 -0.292 0.000 2.152 444 R HA -0.007 4.468 4.340 0.223 0.000 0.232 444 R C 0.008 176.047 176.300 -0.434 0.000 1.117 444 R CA 0.495 56.296 56.100 -0.499 0.000 0.981 444 R CB 0.026 29.786 30.300 -0.900 0.000 0.870 444 R HN 0.149 nan 8.270 nan 0.000 0.451 445 F N 0.349 120.351 119.950 0.087 0.000 2.507 445 F HA 0.321 4.984 4.527 0.227 0.000 0.327 445 F C 0.250 176.058 175.800 0.012 0.000 1.068 445 F CA -1.302 56.711 58.000 0.023 0.000 0.965 445 F CB 1.408 40.392 39.000 -0.026 0.000 1.192 445 F HN -0.050 nan 8.300 nan 0.000 0.476 446 E N 0.226 120.521 120.200 0.159 0.000 2.449 446 E HA 0.856 5.340 4.350 0.223 0.000 0.278 446 E C -0.691 175.744 176.600 -0.275 0.000 0.992 446 E CA -1.344 55.082 56.400 0.044 0.000 0.807 446 E CB 2.484 32.290 29.700 0.177 0.000 1.350 446 E HN 0.948 nan 8.360 nan 0.000 0.462 447 G N -0.333 108.024 108.800 -0.739 0.000 2.361 447 G HA2 -0.143 3.951 3.960 0.223 0.000 0.331 447 G HA3 -0.143 3.951 3.960 0.223 0.000 0.331 447 G C -0.525 173.523 174.900 -1.420 0.000 1.324 447 G CA -0.321 43.828 45.100 -1.585 0.000 0.984 447 G HN 0.678 nan 8.290 nan 0.000 0.586 448 Y N -0.173 119.177 120.300 -1.582 0.000 2.114 448 Y HA -0.194 4.489 4.550 0.223 0.000 0.282 448 Y C 3.001 178.734 175.900 -0.279 0.000 1.165 448 Y CA 3.231 60.916 58.100 -0.692 0.000 1.148 448 Y CB -0.304 38.002 38.460 -0.255 0.000 0.972 448 Y HN 0.558 nan 8.280 nan 0.000 0.504 449 C N -0.171 119.115 119.300 -0.023 0.000 2.446 449 C HA -0.093 4.501 4.460 0.223 0.000 0.279 449 C C 2.642 177.513 174.990 -0.198 0.000 1.366 449 C CA 0.332 59.307 59.018 -0.071 0.000 1.763 449 C CB -1.287 26.451 27.740 -0.004 0.000 1.929 449 C HN 0.587 nan 8.230 nan 0.000 0.509 450 L N 0.836 121.944 121.223 -0.193 0.000 2.072 450 L HA -0.080 4.394 4.340 0.223 0.000 0.205 450 L C 2.163 178.981 176.870 -0.087 0.000 1.079 450 L CA 2.001 56.777 54.840 -0.107 0.000 0.752 450 L CB -1.510 40.532 42.059 -0.028 0.000 0.906 450 L HN 0.311 nan 8.230 nan 0.000 0.436 451 D N -0.145 120.196 120.400 -0.099 0.000 2.117 451 D HA -0.186 4.588 4.640 0.223 0.000 0.197 451 D C 2.166 178.365 176.300 -0.168 0.000 0.987 451 D CA 0.789 54.759 54.000 -0.050 0.000 0.829 451 D CB -0.166 40.681 40.800 0.078 0.000 0.961 451 D HN 0.095 nan 8.370 nan 0.000 0.460 452 L N 0.533 121.564 121.223 -0.319 0.000 2.012 452 L HA -0.140 4.334 4.340 0.223 0.000 0.210 452 L C 2.134 178.847 176.870 -0.261 0.000 1.073 452 L CA 1.467 56.098 54.840 -0.348 0.000 0.748 452 L CB -0.605 41.158 42.059 -0.494 0.000 0.891 452 L HN 0.053 nan 8.230 nan 0.000 0.431 453 L N -0.799 120.258 121.223 -0.278 0.000 2.046 453 L HA -0.255 4.219 4.340 0.223 0.000 0.208 453 L C 2.613 179.313 176.870 -0.284 0.000 1.077 453 L CA 1.546 56.161 54.840 -0.374 0.000 0.747 453 L CB -0.437 41.266 42.059 -0.594 0.000 0.896 453 L HN 0.287 nan 8.230 nan 0.000 0.432 454 K N -0.581 119.755 120.400 -0.107 0.000 2.057 454 K HA -0.176 4.278 4.320 0.223 0.000 0.207 454 K C 2.015 178.569 176.600 -0.077 0.000 1.049 454 K CA 1.168 57.450 56.287 -0.008 0.000 0.931 454 K CB -0.072 32.449 32.500 0.035 0.000 0.714 454 K HN 0.301 nan 8.250 nan 0.000 0.440 455 E N 1.019 121.158 120.200 -0.101 0.000 2.046 455 E HA -0.119 4.365 4.350 0.223 0.000 0.190 455 E C 2.234 178.766 176.600 -0.114 0.000 0.982 455 E CA 0.888 57.233 56.400 -0.092 0.000 0.800 455 E CB -0.214 29.436 29.700 -0.083 0.000 0.756 455 E HN 0.276 nan 8.360 nan 0.000 0.449 456 L N 1.549 122.688 121.223 -0.140 0.000 2.017 456 L HA -0.196 4.278 4.340 0.223 0.000 0.208 456 L C 2.767 179.488 176.870 -0.248 0.000 1.073 456 L CA 1.638 56.412 54.840 -0.110 0.000 0.745 456 L CB -0.681 41.350 42.059 -0.046 0.000 0.894 456 L HN 0.151 nan 8.230 nan 0.000 0.432 457 S N -0.565 114.819 115.700 -0.525 0.000 2.382 457 S HA -0.181 4.423 4.470 0.223 0.000 0.228 457 S C 1.742 176.038 174.600 -0.507 0.000 1.027 457 S CA 1.444 58.998 58.200 -1.077 0.000 0.991 457 S CB -0.560 62.092 63.200 -0.914 0.000 0.823 457 S HN 0.356 nan 8.310 nan 0.000 0.469 458 N N 1.808 120.358 118.700 -0.249 0.000 2.120 458 N HA 0.095 4.969 4.740 0.223 0.000 0.188 458 N C 1.573 177.032 175.510 -0.086 0.000 1.024 458 N CA 1.629 54.602 53.050 -0.128 0.000 0.852 458 N CB -0.500 37.941 38.487 -0.076 0.000 1.003 458 N HN 0.520 nan 8.380 nan 0.000 0.424 459 I N -0.643 119.882 120.570 -0.075 0.000 2.353 459 I HA -0.160 4.144 4.170 0.223 0.000 0.248 459 I C 1.235 177.368 176.117 0.026 0.000 1.119 459 I CA 0.728 62.020 61.300 -0.013 0.000 1.417 459 I CB 0.063 38.066 38.000 0.005 0.000 1.078 459 I HN 0.072 nan 8.210 nan 0.000 0.421 460 L N -0.045 121.200 121.223 0.038 0.000 2.477 460 L HA 0.272 4.746 4.340 0.223 0.000 0.220 460 L C 1.275 178.270 176.870 0.208 0.000 1.106 460 L CA 0.683 55.636 54.840 0.189 0.000 0.851 460 L CB -0.029 42.297 42.059 0.446 0.000 0.994 460 L HN 0.331 nan 8.230 nan 0.000 0.462 461 G N 0.003 108.838 108.800 0.058 0.000 2.248 461 G HA2 -0.267 3.827 3.960 0.223 0.000 0.252 461 G HA3 -0.267 3.827 3.960 0.223 0.000 0.252 461 G C -0.031 174.976 174.900 0.179 0.000 1.085 461 G CA 0.203 45.351 45.100 0.081 0.000 0.845 461 G HN 0.276 nan 8.290 nan 0.000 0.494 462 F N -1.202 118.797 119.950 0.082 0.000 2.613 462 F HA 0.865 5.526 4.527 0.223 0.000 0.314 462 F C 0.027 175.890 175.800 0.105 0.000 1.075 462 F CA -1.955 56.093 58.000 0.080 0.000 0.945 462 F CB 1.151 40.184 39.000 0.056 0.000 1.310 462 F HN 0.300 nan 8.300 nan 0.000 0.467 463 I N 0.615 121.362 120.570 0.295 0.000 3.076 463 I HA 0.849 5.153 4.170 0.223 0.000 0.313 463 I C -1.517 174.809 176.117 0.348 0.000 1.053 463 I CA -1.341 60.048 61.300 0.149 0.000 1.048 463 I CB 2.142 40.112 38.000 -0.051 0.000 1.264 463 I HN 0.871 nan 8.210 nan 0.000 0.498 464 Y N -0.886 119.516 120.300 0.169 0.000 2.609 464 Y HA 0.660 5.346 4.550 0.226 0.000 0.336 464 Y C -1.902 174.041 175.900 0.073 0.000 1.129 464 Y CA -1.397 56.785 58.100 0.136 0.000 1.040 464 Y CB 0.959 39.544 38.460 0.208 0.000 1.310 464 Y HN 0.390 nan 8.280 nan 0.000 0.460 465 D N 1.649 122.168 120.400 0.199 0.000 2.425 465 D HA 0.412 5.186 4.640 0.223 0.000 0.240 465 D C -0.991 175.410 176.300 0.167 0.000 1.080 465 D CA -0.363 53.716 54.000 0.131 0.000 0.836 465 D CB 2.582 43.425 40.800 0.072 0.000 1.125 465 D HN 0.486 nan 8.370 nan 0.000 0.525 466 V N 4.074 124.109 119.914 0.203 0.000 2.455 466 V HA 0.202 4.456 4.120 0.223 0.000 0.273 466 V C 0.289 176.421 176.094 0.064 0.000 1.045 466 V CA -0.139 62.224 62.300 0.106 0.000 0.976 466 V CB 0.637 32.516 31.823 0.093 0.000 0.993 466 V HN 0.226 nan 8.190 nan 0.000 0.475 467 K N 5.717 126.098 120.400 -0.032 0.000 2.502 467 K HA 0.511 4.965 4.320 0.223 0.000 0.254 467 K C -0.774 175.770 176.600 -0.092 0.000 0.947 467 K CA -0.584 55.695 56.287 -0.012 0.000 0.834 467 K CB 2.308 34.809 32.500 0.001 0.000 1.112 467 K HN 0.497 nan 8.250 nan 0.000 0.427 468 L N 2.001 123.180 121.223 -0.074 0.000 2.455 468 L HA 0.102 4.576 4.340 0.223 0.000 0.272 468 L C 0.849 177.672 176.870 -0.078 0.000 1.174 468 L CA -0.502 54.268 54.840 -0.117 0.000 0.869 468 L CB 0.698 42.731 42.059 -0.044 0.000 1.130 468 L HN 0.261 nan 8.230 nan 0.000 0.474 469 V N 7.219 127.063 119.914 -0.117 0.000 2.493 469 V HA 0.006 4.260 4.120 0.223 0.000 0.292 469 V C -1.161 174.904 176.094 -0.047 0.000 1.016 469 V CA -0.831 61.416 62.300 -0.089 0.000 1.097 469 V CB 1.111 32.859 31.823 -0.124 0.000 0.947 469 V HN 0.665 nan 8.190 nan 0.000 0.479 470 P HA -0.150 nan 4.420 nan 0.000 0.216 470 P C 0.945 178.249 177.300 0.005 0.000 1.153 470 P CA 1.675 64.776 63.100 0.002 0.000 0.858 470 P CB 0.057 31.762 31.700 0.009 0.000 0.789 471 D N -1.920 118.482 120.400 0.003 0.000 2.349 471 D HA 0.071 4.846 4.640 0.223 0.000 0.224 471 D C 1.282 177.588 176.300 0.010 0.000 1.029 471 D CA 0.625 54.633 54.000 0.014 0.000 0.879 471 D CB -1.149 39.668 40.800 0.027 0.000 0.906 471 D HN 0.195 nan 8.370 nan 0.000 0.528 472 G N 0.217 109.006 108.800 -0.017 0.000 2.198 472 G HA2 -0.326 3.768 3.960 0.223 0.000 0.260 472 G HA3 -0.326 3.768 3.960 0.223 0.000 0.260 472 G C -0.027 174.856 174.900 -0.028 0.000 1.025 472 G CA 0.487 45.567 45.100 -0.033 0.000 0.769 472 G HN 0.511 nan 8.290 nan 0.000 0.507 473 K N -1.697 118.688 120.400 -0.025 0.000 2.267 473 K HA 0.603 5.057 4.320 0.223 0.000 0.246 473 K C 0.575 177.170 176.600 -0.009 0.000 0.954 473 K CA -1.097 55.217 56.287 0.046 0.000 0.824 473 K CB 1.326 33.886 32.500 0.099 0.000 1.167 473 K HN 0.015 nan 8.250 nan 0.000 0.431 474 Y N 0.650 120.979 120.300 0.049 0.000 2.176 474 Y HA 0.066 4.749 4.550 0.222 0.000 0.291 474 Y C 1.146 177.104 175.900 0.097 0.000 1.122 474 Y CA 1.170 59.300 58.100 0.049 0.000 1.128 474 Y CB 0.531 39.023 38.460 0.054 0.000 1.005 474 Y HN 0.793 nan 8.280 nan 0.000 0.509 475 G N -0.761 108.234 108.800 0.326 0.000 2.326 475 G HA2 0.461 4.555 3.960 0.223 0.000 0.299 475 G HA3 0.461 4.555 3.960 0.223 0.000 0.299 475 G C -1.789 173.372 174.900 0.435 0.000 1.643 475 G CA -0.530 44.784 45.100 0.357 0.000 0.916 475 G HN 0.444 nan 8.290 nan 0.000 0.700 476 A N 1.785 124.780 122.820 0.291 0.000 2.566 476 A HA 0.967 5.421 4.320 0.223 0.000 0.292 476 A C -0.291 177.022 177.584 -0.451 0.000 1.112 476 A CA -0.266 51.751 52.037 -0.032 0.000 0.707 476 A CB 1.745 20.737 19.000 -0.013 0.000 1.302 476 A HN 1.685 nan 8.150 nan 0.000 0.409 477 Q N 0.956 120.168 119.800 -0.981 0.000 2.282 477 Q HA 0.538 5.012 4.340 0.223 0.000 0.260 477 Q C -0.244 175.479 176.000 -0.461 0.000 0.964 477 Q CA -0.891 54.299 55.803 -1.021 0.000 0.880 477 Q CB 1.328 29.081 28.738 -1.642 0.000 1.286 477 Q HN 0.788 nan 8.270 nan 0.000 0.445 478 N N 1.996 120.521 118.700 -0.291 0.000 2.374 478 N HA -0.013 4.861 4.740 0.223 0.000 0.284 478 N C 0.053 175.486 175.510 -0.127 0.000 1.280 478 N CA 0.031 52.993 53.050 -0.147 0.000 0.963 478 N CB 0.206 38.648 38.487 -0.076 0.000 1.141 478 N HN 0.645 nan 8.380 nan 0.000 0.565 479 D N -0.446 119.916 120.400 -0.063 0.000 2.182 479 D HA -0.168 4.606 4.640 0.223 0.000 0.201 479 D C 0.829 177.104 176.300 -0.042 0.000 0.986 479 D CA 1.500 55.475 54.000 -0.041 0.000 0.847 479 D CB -0.263 40.530 40.800 -0.012 0.000 0.942 479 D HN 0.623 nan 8.370 nan 0.000 0.467 480 K N -0.242 120.133 120.400 -0.043 0.000 2.459 480 K HA 0.209 4.663 4.320 0.223 0.000 0.193 480 K C 1.268 177.846 176.600 -0.036 0.000 1.030 480 K CA 0.552 56.822 56.287 -0.028 0.000 1.026 480 K CB 0.311 32.802 32.500 -0.015 0.000 0.809 480 K HN 0.213 nan 8.250 nan 0.000 0.504 481 G N 1.840 110.587 108.800 -0.088 0.000 2.136 481 G HA2 -0.278 3.816 3.960 0.223 0.000 0.242 481 G HA3 -0.278 3.816 3.960 0.223 0.000 0.242 481 G C -0.644 174.189 174.900 -0.111 0.000 0.989 481 G CA -0.193 44.839 45.100 -0.115 0.000 0.682 481 G HN 0.386 nan 8.290 nan 0.000 0.522 482 E N -0.540 119.596 120.200 -0.105 0.000 2.229 482 E HA 0.443 4.927 4.350 0.223 0.000 0.283 482 E C 0.055 176.597 176.600 -0.097 0.000 1.030 482 E CA -0.687 55.702 56.400 -0.018 0.000 0.836 482 E CB 0.681 30.386 29.700 0.008 0.000 1.068 482 E HN 0.406 nan 8.360 nan 0.000 0.401 483 W N 2.673 123.979 121.300 0.011 0.000 2.332 483 W HA 0.196 4.976 4.660 0.200 0.000 0.351 483 W C 0.635 177.162 176.519 0.014 0.000 1.195 483 W CA -0.195 57.158 57.345 0.013 0.000 1.334 483 W CB 0.616 30.077 29.460 0.002 0.000 1.206 483 W HN 0.565 nan 8.180 nan 0.000 0.637 484 N N -0.114 118.765 118.700 0.298 0.000 3.167 484 N HA 0.760 5.634 4.740 0.223 0.000 0.323 484 N C 0.328 175.946 175.510 0.180 0.000 1.478 484 N CA -0.122 53.037 53.050 0.182 0.000 0.753 484 N CB 0.055 38.611 38.487 0.114 0.000 1.721 484 N HN 0.748 nan 8.380 nan 0.000 0.618 485 G N -0.390 108.472 108.800 0.104 0.000 2.601 485 G HA2 -0.316 3.778 3.960 0.223 0.000 0.261 485 G HA3 -0.316 3.778 3.960 0.223 0.000 0.261 485 G C 0.664 175.574 174.900 0.017 0.000 1.289 485 G CA 0.577 45.714 45.100 0.062 0.000 0.920 485 G HN 0.681 nan 8.290 nan 0.000 0.571 486 M N -0.484 119.099 119.600 -0.028 0.000 2.213 486 M HA -0.099 4.515 4.480 0.223 0.000 0.263 486 M C 2.752 178.999 176.300 -0.090 0.000 1.062 486 M CA 1.922 57.175 55.300 -0.079 0.000 1.105 486 M CB -0.487 32.042 32.600 -0.119 0.000 1.385 486 M HN 0.373 nan 8.290 nan 0.000 0.417 487 V N 0.610 120.489 119.914 -0.057 0.000 2.343 487 V HA -0.290 3.964 4.120 0.223 0.000 0.247 487 V C 2.340 178.325 176.094 -0.181 0.000 1.051 487 V CA 1.956 64.140 62.300 -0.194 0.000 1.036 487 V CB -0.800 30.858 31.823 -0.274 0.000 0.654 487 V HN 0.492 nan 8.190 nan 0.000 0.451 488 K N -0.097 120.294 120.400 -0.015 0.000 2.097 488 K HA -0.219 4.235 4.320 0.223 0.000 0.206 488 K C 2.129 178.708 176.600 -0.034 0.000 1.049 488 K CA 1.524 57.823 56.287 0.020 0.000 0.933 488 K CB -0.100 32.466 32.500 0.109 0.000 0.717 488 K HN 0.393 nan 8.250 nan 0.000 0.442 489 E N 0.963 121.132 120.200 -0.051 0.000 2.118 489 E HA -0.190 4.294 4.350 0.223 0.000 0.195 489 E C 2.102 178.636 176.600 -0.109 0.000 0.992 489 E CA 1.028 57.389 56.400 -0.065 0.000 0.804 489 E CB -0.164 29.491 29.700 -0.075 0.000 0.741 489 E HN 0.411 nan 8.360 nan 0.000 0.458 490 L N 0.184 121.306 121.223 -0.168 0.000 2.044 490 L HA -0.083 4.391 4.340 0.223 0.000 0.205 490 L C 2.577 179.298 176.870 -0.249 0.000 1.075 490 L CA 0.692 55.385 54.840 -0.246 0.000 0.747 490 L CB -0.383 41.498 42.059 -0.296 0.000 0.903 490 L HN 0.060 nan 8.230 nan 0.000 0.435 491 I N 0.200 120.654 120.570 -0.194 0.000 2.208 491 I HA -0.300 4.004 4.170 0.223 0.000 0.245 491 I C 1.312 177.448 176.117 0.032 0.000 1.097 491 I CA 1.299 62.529 61.300 -0.116 0.000 1.363 491 I CB -0.312 37.609 38.000 -0.133 0.000 1.051 491 I HN 0.266 nan 8.210 nan 0.000 0.413 492 D N -0.486 119.929 120.400 0.025 0.000 2.328 492 D HA -0.007 4.767 4.640 0.223 0.000 0.226 492 D C 0.261 176.655 176.300 0.156 0.000 1.066 492 D CA 0.286 54.337 54.000 0.085 0.000 0.861 492 D CB -0.324 40.502 40.800 0.044 0.000 0.912 492 D HN 0.316 nan 8.370 nan 0.000 0.521 493 H N -0.033 119.006 119.070 -0.053 0.000 2.713 493 H HA -0.163 4.527 4.556 0.225 0.000 0.311 493 H C 0.917 176.220 175.328 -0.041 0.000 1.175 493 H CA 0.223 56.242 56.048 -0.048 0.000 1.143 493 H CB -0.367 29.374 29.762 -0.036 0.000 1.434 493 H HN 0.196 nan 8.280 nan 0.000 0.418 494 R N -0.411 120.097 120.500 0.014 0.000 2.210 494 R HA 0.347 4.821 4.340 0.223 0.000 0.203 494 R C 1.094 177.373 176.300 -0.035 0.000 1.010 494 R CA 0.943 57.041 56.100 -0.003 0.000 1.008 494 R CB 0.749 31.043 30.300 -0.010 0.000 0.923 494 R HN 0.325 nan 8.270 nan 0.000 0.469 495 A N 0.327 123.099 122.820 -0.079 0.000 2.498 495 A HA 0.430 4.884 4.320 0.223 0.000 0.298 495 A C -0.195 177.297 177.584 -0.152 0.000 1.075 495 A CA -0.725 51.248 52.037 -0.107 0.000 0.714 495 A CB 1.620 20.549 19.000 -0.118 0.000 1.299 495 A HN -0.080 nan 8.150 nan 0.000 0.407 496 D N 0.054 120.353 120.400 -0.168 0.000 2.183 496 D HA 0.128 4.902 4.640 0.223 0.000 0.205 496 D C 0.132 176.288 176.300 -0.240 0.000 0.962 496 D CA 1.401 55.271 54.000 -0.217 0.000 0.849 496 D CB 0.218 40.833 40.800 -0.309 0.000 0.978 496 D HN 0.440 nan 8.370 nan 0.000 0.488 497 L N -0.179 120.905 121.223 -0.230 0.000 2.409 497 L HA 0.580 5.054 4.340 0.223 0.000 0.262 497 L C -0.953 175.816 176.870 -0.168 0.000 0.992 497 L CA -1.083 53.636 54.840 -0.202 0.000 0.817 497 L CB 2.471 44.395 42.059 -0.223 0.000 1.350 497 L HN -0.259 nan 8.230 nan 0.000 0.411 498 A N 2.169 124.904 122.820 -0.142 0.000 2.267 498 A HA 0.725 5.179 4.320 0.223 0.000 0.315 498 A C -0.756 176.785 177.584 -0.070 0.000 1.297 498 A CA -0.444 51.521 52.037 -0.120 0.000 0.865 498 A CB 0.962 19.889 19.000 -0.122 0.000 1.165 498 A HN 0.369 nan 8.150 nan 0.000 0.513 499 V N 2.232 122.086 119.914 -0.101 0.000 2.304 499 V HA 0.761 5.015 4.120 0.223 0.000 0.278 499 V C 0.308 176.346 176.094 -0.094 0.000 1.018 499 V CA 0.455 62.703 62.300 -0.087 0.000 0.814 499 V CB 0.271 31.997 31.823 -0.162 0.000 1.021 499 V HN 1.401 nan 8.190 nan 0.000 0.440 500 A N 6.455 129.268 122.820 -0.012 0.000 2.566 500 A HA 0.830 5.284 4.320 0.223 0.000 0.290 500 A C -3.107 174.430 177.584 -0.078 0.000 1.071 500 A CA -1.048 50.941 52.037 -0.079 0.000 0.658 500 A CB 1.634 20.550 19.000 -0.139 0.000 1.285 500 A HN 0.421 nan 8.150 nan 0.000 0.427 501 P HA 0.295 nan 4.420 nan 0.000 0.241 501 P C -0.854 176.042 177.300 -0.672 0.000 1.760 501 P CA 0.245 62.613 63.100 -1.220 0.000 1.081 501 P CB -0.291 30.221 31.700 -1.980 0.000 1.975 502 L N 3.055 124.190 121.223 -0.147 0.000 2.262 502 L HA 0.323 4.797 4.340 0.223 0.000 0.288 502 L C 0.069 177.083 176.870 0.240 0.000 1.035 502 L CA 0.034 54.981 54.840 0.180 0.000 0.820 502 L CB 0.777 43.010 42.059 0.289 0.000 1.204 502 L HN 0.006 nan 8.230 nan 0.000 0.424 503 T N 6.294 120.971 114.554 0.206 0.000 2.870 503 T HA 0.304 4.788 4.350 0.223 0.000 0.300 503 T C 0.526 175.121 174.700 -0.175 0.000 0.989 503 T CA 0.122 62.269 62.100 0.077 0.000 1.139 503 T CB 0.004 68.904 68.868 0.052 0.000 0.920 503 T HN 0.389 nan 8.240 nan 0.000 0.537 504 I N 4.662 124.914 120.570 -0.529 0.000 2.421 504 I HA 0.203 4.507 4.170 0.223 0.000 0.291 504 I C 1.098 176.988 176.117 -0.378 0.000 1.089 504 I CA -0.104 60.607 61.300 -0.981 0.000 1.354 504 I CB 0.076 37.546 38.000 -0.882 0.000 1.413 504 I HN 0.699 nan 8.210 nan 0.000 0.513 505 T N 1.885 116.346 114.554 -0.154 0.000 2.906 505 T HA 0.248 4.732 4.350 0.223 0.000 0.295 505 T C 0.640 175.425 174.700 0.142 0.000 1.075 505 T CA -0.692 61.436 62.100 0.046 0.000 1.005 505 T CB 1.420 70.364 68.868 0.127 0.000 1.136 505 T HN 0.498 nan 8.240 nan 0.000 0.498 506 Y N 2.331 122.657 120.300 0.044 0.000 2.081 506 Y HA -0.125 4.435 4.550 0.015 0.000 0.280 506 Y C 2.038 178.003 175.900 0.109 0.000 1.163 506 Y CA 1.932 60.068 58.100 0.060 0.000 1.135 506 Y CB -0.818 37.662 38.460 0.033 0.000 0.970 506 Y HN 0.438 nan 8.280 nan 0.000 0.498 507 V N 1.021 120.973 119.914 0.063 0.000 2.407 507 V HA -0.284 3.970 4.120 0.223 0.000 0.248 507 V C 2.408 178.580 176.094 0.131 0.000 1.055 507 V CA 2.339 64.661 62.300 0.037 0.000 1.049 507 V CB -0.571 31.394 31.823 0.238 0.000 0.662 507 V HN 0.386 nan 8.190 nan 0.000 0.455 508 R N -0.221 120.382 120.500 0.171 0.000 2.093 508 R HA -0.121 4.353 4.340 0.223 0.000 0.224 508 R C 2.307 178.603 176.300 -0.005 0.000 1.101 508 R CA 1.182 57.298 56.100 0.027 0.000 0.979 508 R CB -0.224 30.209 30.300 0.223 0.000 0.877 508 R HN 0.429 nan 8.270 nan 0.000 0.441 509 E N 1.386 121.671 120.200 0.142 0.000 2.265 509 E HA -0.146 4.338 4.350 0.223 0.000 0.196 509 E C 1.246 177.822 176.600 -0.040 0.000 0.996 509 E CA 1.306 57.784 56.400 0.129 0.000 0.832 509 E CB 0.114 29.915 29.700 0.170 0.000 0.756 509 E HN 0.130 nan 8.360 nan 0.000 0.491 510 K N -0.569 119.757 120.400 -0.123 0.000 2.283 510 K HA -0.054 4.400 4.320 0.223 0.000 0.202 510 K C 1.678 178.208 176.600 -0.116 0.000 1.048 510 K CA 1.295 57.500 56.287 -0.137 0.000 0.948 510 K CB 0.297 32.678 32.500 -0.199 0.000 0.742 510 K HN 0.247 nan 8.250 nan 0.000 0.458 511 V N -1.886 117.919 119.914 -0.181 0.000 3.604 511 V HA 0.273 4.527 4.120 0.223 0.000 0.277 511 V C 0.566 176.478 176.094 -0.304 0.000 1.399 511 V CA -0.413 61.741 62.300 -0.244 0.000 1.034 511 V CB -0.361 31.239 31.823 -0.371 0.000 0.824 511 V HN 0.146 nan 8.190 nan 0.000 0.439 512 I N -2.991 117.380 120.570 -0.332 0.000 3.174 512 I HA 0.755 5.059 4.170 0.223 0.000 0.313 512 I C -1.626 174.320 176.117 -0.285 0.000 1.155 512 I CA -0.790 60.292 61.300 -0.364 0.000 0.977 512 I CB 2.263 39.934 38.000 -0.548 0.000 1.248 512 I HN -0.240 nan 8.210 nan 0.000 0.453 513 D N 2.805 123.053 120.400 -0.254 0.000 2.412 513 D HA 0.430 5.204 4.640 0.223 0.000 0.224 513 D C -1.029 175.191 176.300 -0.135 0.000 1.093 513 D CA 0.179 54.101 54.000 -0.130 0.000 0.850 513 D CB 1.006 41.762 40.800 -0.072 0.000 1.046 513 D HN 0.256 nan 8.370 nan 0.000 0.507 514 F N 1.263 121.193 119.950 -0.033 0.000 2.384 514 F HA 0.149 4.804 4.527 0.213 0.000 0.338 514 F C 1.638 177.450 175.800 0.019 0.000 1.103 514 F CA -0.605 57.391 58.000 -0.007 0.000 1.157 514 F CB 0.863 39.859 39.000 -0.007 0.000 1.167 514 F HN 0.126 nan 8.300 nan 0.000 0.529 515 S N 2.798 118.669 115.700 0.286 0.000 2.596 515 S HA 0.217 4.821 4.470 0.223 0.000 0.260 515 S C -0.026 174.682 174.600 0.180 0.000 1.336 515 S CA -0.922 57.403 58.200 0.207 0.000 0.993 515 S CB 0.383 63.712 63.200 0.216 0.000 0.923 515 S HN 0.572 nan 8.310 nan 0.000 0.567 516 K N 1.679 122.156 120.400 0.128 0.000 2.380 516 K HA 0.213 4.667 4.320 0.223 0.000 0.267 516 K C -2.220 174.434 176.600 0.089 0.000 0.990 516 K CA -1.294 55.041 56.287 0.080 0.000 0.946 516 K CB -0.143 32.398 32.500 0.067 0.000 0.937 516 K HN 0.548 nan 8.250 nan 0.000 0.491 517 P HA -0.029 nan 4.420 nan 0.000 0.271 517 P C -0.326 177.005 177.300 0.050 0.000 1.218 517 P CA 0.119 63.174 63.100 -0.075 0.000 0.780 517 P CB 0.258 31.857 31.700 -0.170 0.000 0.901 518 F N 0.059 120.077 119.950 0.112 0.000 2.704 518 F HA 0.538 5.206 4.527 0.235 0.000 0.304 518 F C 0.566 176.460 175.800 0.157 0.000 1.094 518 F CA -0.412 57.682 58.000 0.157 0.000 1.275 518 F CB 0.379 39.517 39.000 0.230 0.000 1.073 518 F HN 0.104 nan 8.300 nan 0.000 0.586 519 M N 1.489 120.995 119.600 -0.156 0.000 2.490 519 M HA 0.361 4.975 4.480 0.223 0.000 0.286 519 M C -1.347 174.745 176.300 -0.345 0.000 1.185 519 M CA -0.470 54.753 55.300 -0.128 0.000 0.912 519 M CB 2.212 34.825 32.600 0.022 0.000 1.744 519 M HN 0.145 nan 8.290 nan 0.000 0.494 520 T N 2.840 117.218 114.554 -0.293 0.000 2.925 520 T HA 0.880 5.364 4.350 0.223 0.000 0.285 520 T C -0.679 173.787 174.700 -0.389 0.000 1.021 520 T CA -0.734 61.163 62.100 -0.338 0.000 1.042 520 T CB 1.533 70.275 68.868 -0.210 0.000 1.037 520 T HN 0.784 nan 8.240 nan 0.000 0.481 521 L N -1.691 119.289 121.223 -0.405 0.000 2.838 521 L HA 0.971 5.445 4.340 0.223 0.000 0.266 521 L C -0.715 175.992 176.870 -0.272 0.000 1.040 521 L CA -0.855 53.782 54.840 -0.339 0.000 0.906 521 L CB 1.215 42.996 42.059 -0.464 0.000 1.501 521 L HN 1.124 nan 8.230 nan 0.000 0.407 522 G N 0.336 109.011 108.800 -0.208 0.000 2.696 522 G HA2 0.640 4.734 3.960 0.223 0.000 0.295 522 G HA3 0.640 4.734 3.960 0.223 0.000 0.295 522 G C -1.077 173.703 174.900 -0.200 0.000 1.398 522 G CA -0.823 44.149 45.100 -0.215 0.000 0.920 522 G HN 0.650 nan 8.290 nan 0.000 0.492 523 I N 1.304 121.704 120.570 -0.284 0.000 2.648 523 I HA 0.335 4.639 4.170 0.223 0.000 0.284 523 I C 0.878 176.886 176.117 -0.181 0.000 1.153 523 I CA 0.611 61.756 61.300 -0.259 0.000 1.426 523 I CB 1.351 39.073 38.000 -0.462 0.000 1.381 523 I HN 0.451 nan 8.210 nan 0.000 0.571 524 S N 5.717 121.364 115.700 -0.089 0.000 2.903 524 S HA 0.686 5.290 4.470 0.223 0.000 0.314 524 S C -0.904 173.688 174.600 -0.013 0.000 1.177 524 S CA -0.683 57.488 58.200 -0.049 0.000 0.859 524 S CB 1.135 64.318 63.200 -0.028 0.000 1.265 524 S HN 0.384 nan 8.310 nan 0.000 0.584 525 I N 2.170 122.739 120.570 -0.002 0.000 2.433 525 I HA 0.485 4.789 4.170 0.223 0.000 0.292 525 I C -1.086 175.058 176.117 0.045 0.000 1.001 525 I CA -0.684 60.618 61.300 0.002 0.000 1.119 525 I CB 1.769 39.749 38.000 -0.034 0.000 1.289 525 I HN 0.405 nan 8.210 nan 0.000 0.438 526 L N 7.845 129.110 121.223 0.071 0.000 2.282 526 L HA 0.545 5.019 4.340 0.223 0.000 0.288 526 L C -1.293 175.695 176.870 0.197 0.000 1.033 526 L CA 0.071 54.980 54.840 0.114 0.000 0.807 526 L CB 0.786 42.916 42.059 0.118 0.000 1.209 526 L HN 0.485 nan 8.230 nan 0.000 0.423 527 Y N 3.779 124.088 120.300 0.016 0.000 2.728 527 Y HA 0.577 5.260 4.550 0.223 0.000 0.330 527 Y C -0.328 175.590 175.900 0.029 0.000 1.234 527 Y CA -1.284 56.828 58.100 0.019 0.000 1.070 527 Y CB 1.392 39.849 38.460 -0.005 0.000 1.300 527 Y HN 0.576 nan 8.280 nan 0.000 0.467 528 R N 1.627 121.591 120.500 -0.894 0.000 2.652 528 R HA 0.363 4.837 4.340 0.223 0.000 0.271 528 R C -0.547 175.592 176.300 -0.268 0.000 1.129 528 R CA -0.726 55.047 56.100 -0.546 0.000 1.200 528 R CB 0.612 30.531 30.300 -0.636 0.000 1.146 528 R HN 0.551 nan 8.270 nan 0.000 0.581 653 I N 1.856 122.426 120.570 0.000 0.000 2.517 653 I HA 0.069 4.373 4.170 0.223 0.000 0.285 653 I C 0.926 177.035 176.117 -0.014 0.000 1.106 653 I CA 0.621 61.901 61.300 -0.032 0.000 1.402 653 I CB 0.774 38.722 38.000 -0.086 0.000 1.399 653 I HN -0.042 nan 8.210 nan 0.000 0.535 654 D N 3.168 123.555 120.400 -0.021 0.000 2.500 654 D HA 0.115 4.889 4.640 0.223 0.000 0.217 654 D C -0.143 176.149 176.300 -0.014 0.000 1.159 654 D CA 0.169 54.163 54.000 -0.009 0.000 0.828 654 D CB 0.640 41.437 40.800 -0.004 0.000 1.039 654 D HN 0.596 nan 8.370 nan 0.000 0.512 655 S N -1.960 113.722 115.700 -0.029 0.000 2.611 655 S HA 0.600 5.204 4.470 0.223 0.000 0.268 655 S C 0.929 175.503 174.600 -0.043 0.000 1.156 655 S CA -0.294 57.894 58.200 -0.020 0.000 0.817 655 S CB 0.850 64.046 63.200 -0.006 0.000 1.122 655 S HN -0.087 nan 8.310 nan 0.000 0.466 656 A N 0.889 123.711 122.820 0.003 0.000 1.933 656 A HA -0.054 4.400 4.320 0.223 0.000 0.218 656 A C 1.609 179.177 177.584 -0.026 0.000 1.175 656 A CA 2.196 54.239 52.037 0.009 0.000 0.628 656 A CB -1.323 17.817 19.000 0.233 0.000 0.814 656 A HN 0.833 nan 8.150 nan 0.000 0.444 657 D N 0.338 120.736 120.400 -0.003 0.000 2.116 657 D HA -0.142 4.632 4.640 0.223 0.000 0.193 657 D C 1.416 177.676 176.300 -0.067 0.000 0.998 657 D CA 1.569 55.547 54.000 -0.036 0.000 0.836 657 D CB -0.385 40.396 40.800 -0.032 0.000 0.951 657 D HN 0.400 nan 8.370 nan 0.000 0.449 658 D N -0.166 120.192 120.400 -0.070 0.000 2.117 658 D HA -0.115 4.659 4.640 0.223 0.000 0.197 658 D C 2.134 178.354 176.300 -0.133 0.000 0.987 658 D CA 0.302 54.253 54.000 -0.082 0.000 0.829 658 D CB -0.387 40.372 40.800 -0.069 0.000 0.961 658 D HN 0.127 nan 8.370 nan 0.000 0.460 659 L N 0.864 121.968 121.223 -0.199 0.000 2.046 659 L HA -0.067 4.407 4.340 0.223 0.000 0.208 659 L C 2.072 178.707 176.870 -0.391 0.000 1.077 659 L CA 1.778 56.417 54.840 -0.335 0.000 0.747 659 L CB -0.710 41.069 42.059 -0.467 0.000 0.896 659 L HN -0.020 nan 8.230 nan 0.000 0.432 660 A N -1.005 121.613 122.820 -0.337 0.000 1.969 660 A HA -0.209 4.245 4.320 0.223 0.000 0.218 660 A C 2.446 179.974 177.584 -0.094 0.000 1.169 660 A CA 1.746 53.650 52.037 -0.222 0.000 0.635 660 A CB -0.518 18.422 19.000 -0.100 0.000 0.810 660 A HN 0.491 nan 8.150 nan 0.000 0.445 661 K N -0.089 120.260 120.400 -0.086 0.000 2.076 661 K HA -0.105 4.349 4.320 0.223 0.000 0.204 661 K C 0.946 177.522 176.600 -0.040 0.000 1.051 661 K CA 0.960 57.219 56.287 -0.046 0.000 0.949 661 K CB -0.138 32.337 32.500 -0.041 0.000 0.726 661 K HN 0.732 nan 8.250 nan 0.000 0.443 662 Q N -0.098 119.665 119.800 -0.062 0.000 2.443 662 Q HA 0.036 4.510 4.340 0.223 0.000 0.232 662 Q C 0.152 176.131 176.000 -0.036 0.000 1.026 662 Q CA 0.464 56.238 55.803 -0.047 0.000 0.924 662 Q CB 0.856 29.557 28.738 -0.062 0.000 1.256 662 Q HN 0.109 nan 8.270 nan 0.000 0.519 663 T N -3.397 111.151 114.554 -0.009 0.000 3.170 663 T HA 0.345 4.829 4.350 0.223 0.000 0.288 663 T C 0.478 175.197 174.700 0.031 0.000 0.992 663 T CA -0.488 61.624 62.100 0.021 0.000 0.909 663 T CB 0.098 68.990 68.868 0.039 0.000 1.133 663 T HN 0.560 nan 8.240 nan 0.000 0.530 664 K N 1.317 121.723 120.400 0.010 0.000 2.128 664 K HA 0.347 4.801 4.320 0.223 0.000 0.202 664 K C 0.925 177.544 176.600 0.032 0.000 1.050 664 K CA 0.551 56.852 56.287 0.024 0.000 0.966 664 K CB 0.173 32.684 32.500 0.017 0.000 0.759 664 K HN 0.590 nan 8.250 nan 0.000 0.454 665 I N -0.851 119.714 120.570 -0.008 0.000 2.493 665 I HA 0.335 4.639 4.170 0.223 0.000 0.298 665 I C -0.358 175.769 176.117 0.018 0.000 0.998 665 I CA -0.919 60.374 61.300 -0.010 0.000 1.137 665 I CB 1.894 39.795 38.000 -0.165 0.000 1.310 665 I HN -0.046 nan 8.210 nan 0.000 0.445 666 E N 4.358 124.625 120.200 0.111 0.000 2.371 666 E HA 0.408 4.893 4.350 0.223 0.000 0.257 666 E C -1.629 174.973 176.600 0.003 0.000 1.134 666 E CA -0.422 56.083 56.400 0.176 0.000 0.919 666 E CB 0.985 30.891 29.700 0.343 0.000 1.025 666 E HN 0.681 nan 8.360 nan 0.000 0.438 667 Y N -0.889 119.384 120.300 -0.046 0.000 2.638 667 Y HA 0.752 5.435 4.550 0.222 0.000 0.335 667 Y C -0.239 175.579 175.900 -0.135 0.000 1.155 667 Y CA -0.458 57.367 58.100 -0.460 0.000 1.046 667 Y CB 1.238 39.423 38.460 -0.458 0.000 1.303 667 Y HN 0.643 nan 8.280 nan 0.000 0.460 668 G N -0.013 108.752 108.800 -0.059 0.000 2.435 668 G HA2 0.740 4.834 3.960 0.223 0.000 0.296 668 G HA3 0.740 4.834 3.960 0.223 0.000 0.296 668 G C -2.001 173.001 174.900 0.171 0.000 1.240 668 G CA -0.321 44.882 45.100 0.171 0.000 0.872 668 G HN 1.526 nan 8.290 nan 0.000 0.480 669 A N -1.474 121.495 122.820 0.247 0.000 2.593 669 A HA 0.785 5.239 4.320 0.223 0.000 0.290 669 A C -0.758 176.962 177.584 0.227 0.000 1.126 669 A CA -0.398 51.774 52.037 0.225 0.000 0.695 669 A CB 1.184 20.326 19.000 0.238 0.000 1.290 669 A HN 1.609 nan 8.150 nan 0.000 0.414 670 V N 1.704 121.730 119.914 0.187 0.000 2.585 670 V HA 0.133 4.387 4.120 0.223 0.000 0.296 670 V C 1.150 177.348 176.094 0.172 0.000 1.035 670 V CA 0.168 62.567 62.300 0.165 0.000 1.084 670 V CB 0.587 32.493 31.823 0.140 0.000 0.953 670 V HN 0.846 nan 8.190 nan 0.000 0.483 671 R N 3.945 124.542 120.500 0.162 0.000 2.522 671 R HA 0.042 4.516 4.340 0.223 0.000 0.284 671 R C 0.149 176.548 176.300 0.164 0.000 1.032 671 R CA 0.169 56.367 56.100 0.163 0.000 1.049 671 R CB -0.058 30.320 30.300 0.128 0.000 0.956 671 R HN 0.882 nan 8.270 nan 0.000 0.422 672 D N 1.234 121.732 120.400 0.163 0.000 2.907 672 D HA -0.140 4.634 4.640 0.223 0.000 0.226 672 D C -0.184 176.228 176.300 0.187 0.000 1.141 672 D CA 1.588 55.679 54.000 0.152 0.000 0.779 672 D CB -1.176 39.706 40.800 0.137 0.000 1.095 672 D HN 0.763 nan 8.370 nan 0.000 0.430 673 G N -0.974 107.921 108.800 0.158 0.000 2.932 673 G HA2 0.505 4.599 3.960 0.223 0.000 0.283 673 G HA3 0.505 4.599 3.960 0.223 0.000 0.283 673 G C 1.049 176.006 174.900 0.096 0.000 1.336 673 G CA 0.149 45.316 45.100 0.112 0.000 1.056 673 G HN 0.138 nan 8.290 nan 0.000 0.522 674 S N -1.381 114.349 115.700 0.051 0.000 2.423 674 S HA -0.099 4.505 4.470 0.223 0.000 0.231 674 S C 2.006 176.655 174.600 0.082 0.000 1.014 674 S CA 1.977 60.222 58.200 0.075 0.000 0.965 674 S CB -0.436 62.796 63.200 0.053 0.000 0.785 674 S HN 0.434 nan 8.310 nan 0.000 0.495 675 T N 2.538 117.134 114.554 0.070 0.000 2.737 675 T HA 0.027 4.511 4.350 0.223 0.000 0.265 675 T C 1.726 176.619 174.700 0.322 0.000 1.038 675 T CA 1.464 63.652 62.100 0.146 0.000 1.144 675 T CB -0.415 68.527 68.868 0.124 0.000 0.866 675 T HN 0.421 nan 8.240 nan 0.000 0.434 676 M N 1.004 120.759 119.600 0.258 0.000 2.080 676 M HA -0.173 4.441 4.480 0.223 0.000 0.260 676 M C 2.138 178.480 176.300 0.069 0.000 1.068 676 M CA 1.726 57.192 55.300 0.276 0.000 1.109 676 M CB -0.559 32.185 32.600 0.240 0.000 1.342 676 M HN 0.190 nan 8.290 nan 0.000 0.405 677 T N 0.448 115.015 114.554 0.022 0.000 2.867 677 T HA -0.156 4.328 4.350 0.223 0.000 0.268 677 T C 1.300 175.933 174.700 -0.112 0.000 1.057 677 T CA 1.457 63.496 62.100 -0.101 0.000 1.136 677 T CB -0.564 68.296 68.868 -0.013 0.000 0.874 677 T HN 0.519 nan 8.240 nan 0.000 0.466 678 F N 1.261 121.114 119.950 -0.161 0.000 2.091 678 F HA -0.143 4.506 4.527 0.204 0.000 0.299 678 F C 1.635 177.208 175.800 -0.379 0.000 1.103 678 F CA 1.367 59.195 58.000 -0.286 0.000 1.228 678 F CB -0.451 38.312 39.000 -0.395 0.000 0.984 678 F HN 0.106 nan 8.300 nan 0.000 0.477 679 F N 0.727 120.660 119.950 -0.027 0.000 2.163 679 F HA -0.069 4.598 4.527 0.234 0.000 0.297 679 F C 2.502 178.044 175.800 -0.430 0.000 1.094 679 F CA 1.709 59.672 58.000 -0.063 0.000 1.290 679 F CB -0.855 38.330 39.000 0.308 0.000 1.017 679 F HN -0.119 nan 8.300 nan 0.000 0.483 680 K N 0.362 120.258 120.400 -0.840 0.000 2.147 680 K HA -0.159 4.295 4.320 0.223 0.000 0.205 680 K C 1.673 177.884 176.600 -0.647 0.000 1.049 680 K CA 1.237 56.623 56.287 -1.501 0.000 0.936 680 K CB 0.081 31.752 32.500 -1.380 0.000 0.722 680 K HN 0.016 nan 8.250 nan 0.000 0.446 681 K N 0.353 120.488 120.400 -0.441 0.000 2.367 681 K HA 0.075 4.529 4.320 0.223 0.000 0.194 681 K C 0.527 176.960 176.600 -0.278 0.000 1.027 681 K CA 0.025 56.139 56.287 -0.288 0.000 1.075 681 K CB 0.674 33.041 32.500 -0.220 0.000 0.845 681 K HN -0.004 nan 8.250 nan 0.000 0.529 682 S N 1.291 116.777 115.700 -0.356 0.000 2.560 682 S HA 0.058 4.662 4.470 0.223 0.000 0.284 682 S C 0.660 175.179 174.600 -0.135 0.000 1.327 682 S CA 0.139 58.140 58.200 -0.332 0.000 1.055 682 S CB 0.561 63.543 63.200 -0.363 0.000 0.868 682 S HN 0.132 nan 8.310 nan 0.000 0.506 683 K N 3.317 123.647 120.400 -0.117 0.000 2.414 683 K HA 0.334 4.788 4.320 0.223 0.000 0.204 683 K C -0.433 176.135 176.600 -0.053 0.000 1.026 683 K CA -0.015 56.234 56.287 -0.062 0.000 1.108 683 K CB 0.294 32.755 32.500 -0.065 0.000 0.855 683 K HN 0.565 nan 8.250 nan 0.000 0.517 684 I N 1.784 122.318 120.570 -0.059 0.000 2.371 684 I HA -0.055 4.249 4.170 0.223 0.000 0.290 684 I C 1.675 177.726 176.117 -0.109 0.000 1.028 684 I CA -0.198 61.032 61.300 -0.117 0.000 1.345 684 I CB 1.655 39.530 38.000 -0.208 0.000 1.407 684 I HN 0.168 nan 8.210 nan 0.000 0.501 685 S N 2.999 118.636 115.700 -0.105 0.000 2.359 685 S HA -0.234 4.370 4.470 0.223 0.000 0.223 685 S C 1.758 176.339 174.600 -0.031 0.000 1.039 685 S CA 2.078 60.250 58.200 -0.047 0.000 1.042 685 S CB -0.641 62.531 63.200 -0.046 0.000 0.915 685 S HN 0.748 nan 8.310 nan 0.000 0.439 686 T N 1.225 115.696 114.554 -0.139 0.000 2.720 686 T HA -0.074 4.410 4.350 0.223 0.000 0.268 686 T C 1.530 176.326 174.700 0.160 0.000 1.037 686 T CA 1.821 63.877 62.100 -0.073 0.000 1.144 686 T CB -0.562 68.186 68.868 -0.200 0.000 0.864 686 T HN 0.570 nan 8.240 nan 0.000 0.444 687 Y N 1.537 121.955 120.300 0.197 0.000 2.314 687 Y HA 0.097 4.781 4.550 0.223 0.000 0.293 687 Y C 2.377 178.502 175.900 0.374 0.000 1.129 687 Y CA -0.277 58.041 58.100 0.363 0.000 1.201 687 Y CB -0.868 37.705 38.460 0.188 0.000 0.999 687 Y HN 0.375 nan 8.280 nan 0.000 0.541 688 E N 0.543 120.946 120.200 0.338 0.000 2.085 688 E HA -0.243 4.241 4.350 0.223 0.000 0.194 688 E C 2.133 178.925 176.600 0.320 0.000 0.994 688 E CA 1.411 57.992 56.400 0.302 0.000 0.801 688 E CB -0.127 29.674 29.700 0.169 0.000 0.743 688 E HN 0.399 nan 8.360 nan 0.000 0.453 689 K N 0.825 121.377 120.400 0.253 0.000 2.026 689 K HA -0.151 4.303 4.320 0.223 0.000 0.208 689 K C 2.180 178.963 176.600 0.306 0.000 1.048 689 K CA 1.297 57.719 56.287 0.224 0.000 0.929 689 K CB -0.026 32.568 32.500 0.157 0.000 0.713 689 K HN 0.049 nan 8.250 nan 0.000 0.439 690 M N -0.209 119.616 119.600 0.374 0.000 2.108 690 M HA -0.222 4.392 4.480 0.223 0.000 0.261 690 M C 2.133 178.696 176.300 0.439 0.000 1.066 690 M CA 1.759 57.320 55.300 0.435 0.000 1.107 690 M CB -0.525 32.258 32.600 0.306 0.000 1.356 690 M HN 0.440 nan 8.290 nan 0.000 0.406 691 W N 1.150 122.632 121.300 0.304 0.000 2.358 691 W HA -0.221 4.584 4.660 0.242 0.000 0.303 691 W C 2.256 178.877 176.519 0.170 0.000 1.208 691 W CA 1.596 59.085 57.345 0.241 0.000 1.274 691 W CB -0.156 29.458 29.460 0.257 0.000 1.138 691 W HN 0.243 nan 8.180 nan 0.000 0.515 692 A N 0.305 123.141 122.820 0.028 0.000 1.940 692 A HA -0.254 4.200 4.320 0.223 0.000 0.219 692 A C 1.829 179.313 177.584 -0.166 0.000 1.176 692 A CA 1.667 53.624 52.037 -0.133 0.000 0.631 692 A CB -1.520 17.500 19.000 0.033 0.000 0.814 692 A HN 0.470 nan 8.150 nan 0.000 0.446 693 F N 0.246 120.103 119.950 -0.156 0.000 2.075 693 F HA -0.192 4.468 4.527 0.221 0.000 0.297 693 F C 2.370 177.970 175.800 -0.334 0.000 1.113 693 F CA 2.254 60.126 58.000 -0.213 0.000 1.218 693 F CB -0.287 38.605 39.000 -0.181 0.000 0.984 693 F HN 0.154 nan 8.300 nan 0.000 0.472 694 M N -0.351 119.159 119.600 -0.150 0.000 2.108 694 M HA -0.248 4.366 4.480 0.223 0.000 0.261 694 M C 2.281 178.271 176.300 -0.517 0.000 1.066 694 M CA 1.954 57.083 55.300 -0.285 0.000 1.107 694 M CB -0.677 31.857 32.600 -0.111 0.000 1.356 694 M HN 0.111 nan 8.290 nan 0.000 0.406 695 S N 0.586 115.805 115.700 -0.801 0.000 2.368 695 S HA -0.120 4.484 4.470 0.223 0.000 0.225 695 S C 2.008 176.342 174.600 -0.444 0.000 1.030 695 S CA 1.759 59.507 58.200 -0.753 0.000 0.999 695 S CB -0.435 62.207 63.200 -0.930 0.000 0.844 695 S HN 0.647 nan 8.310 nan 0.000 0.459 696 S N 1.282 116.724 115.700 -0.430 0.000 2.474 696 S HA 0.047 4.651 4.470 0.223 0.000 0.235 696 S C 1.177 175.562 174.600 -0.357 0.000 0.997 696 S CA 0.378 58.372 58.200 -0.343 0.000 0.949 696 S CB -0.164 62.845 63.200 -0.318 0.000 0.766 696 S HN 0.427 nan 8.310 nan 0.000 0.517 697 R N 0.633 120.869 120.500 -0.440 0.000 2.659 697 R HA 0.177 4.651 4.340 0.223 0.000 0.418 697 R C 1.276 177.423 176.300 -0.255 0.000 1.076 697 R CA 0.264 56.138 56.100 -0.377 0.000 1.093 697 R CB 0.159 30.126 30.300 -0.555 0.000 1.400 697 R HN 0.566 nan 8.270 nan 0.000 0.583 698 Q N 1.439 121.105 119.800 -0.223 0.000 2.173 698 Q HA -0.300 4.174 4.340 0.223 0.000 0.208 698 Q C 1.939 177.890 176.000 -0.082 0.000 0.989 698 Q CA 2.052 57.770 55.803 -0.142 0.000 0.872 698 Q CB -0.367 28.298 28.738 -0.122 0.000 0.909 698 Q HN 0.308 nan 8.270 nan 0.000 0.420 699 Q N 0.701 120.448 119.800 -0.088 0.000 2.181 699 Q HA -0.166 4.308 4.340 0.223 0.000 0.205 699 Q C 1.473 177.437 176.000 -0.061 0.000 0.980 699 Q CA 2.402 58.168 55.803 -0.062 0.000 0.862 699 Q CB -0.681 28.018 28.738 -0.064 0.000 0.905 699 Q HN 0.710 nan 8.270 nan 0.000 0.429 700 T N -3.828 110.679 114.554 -0.078 0.000 2.987 700 T HA 0.518 5.002 4.350 0.223 0.000 0.248 700 T C 1.996 176.659 174.700 -0.060 0.000 0.997 700 T CA 0.387 62.436 62.100 -0.085 0.000 1.013 700 T CB -0.090 68.727 68.868 -0.085 0.000 1.077 700 T HN 0.297 nan 8.240 nan 0.000 0.483 701 A N 1.635 124.445 122.820 -0.016 0.000 1.929 701 A HA 0.399 4.853 4.320 0.223 0.000 0.216 701 A C 1.102 178.790 177.584 0.174 0.000 1.176 701 A CA 0.481 52.595 52.037 0.129 0.000 0.628 701 A CB -0.654 18.336 19.000 -0.016 0.000 0.816 701 A HN 0.554 nan 8.150 nan 0.000 0.444 702 L N 1.496 122.766 121.223 0.078 0.000 2.276 702 L HA 0.423 4.897 4.340 0.223 0.000 0.286 702 L C -0.191 176.725 176.870 0.077 0.000 1.061 702 L CA -0.843 54.068 54.840 0.117 0.000 0.807 702 L CB 1.417 43.542 42.059 0.111 0.000 1.177 702 L HN 0.242 nan 8.230 nan 0.000 0.429 703 V N 0.905 120.882 119.914 0.104 0.000 2.850 703 V HA 0.450 4.704 4.120 0.223 0.000 0.315 703 V C 1.051 177.193 176.094 0.079 0.000 1.064 703 V CA -0.813 61.521 62.300 0.056 0.000 0.979 703 V CB 1.886 33.732 31.823 0.037 0.000 1.039 703 V HN 0.803 nan 8.190 nan 0.000 0.452 704 R N 1.784 122.319 120.500 0.058 0.000 2.096 704 R HA -0.021 4.453 4.340 0.223 0.000 0.235 704 R C 0.313 176.671 176.300 0.096 0.000 1.127 704 R CA 1.919 58.061 56.100 0.070 0.000 0.968 704 R CB 0.061 30.391 30.300 0.050 0.000 0.861 704 R HN 1.073 nan 8.270 nan 0.000 0.440 705 N N -4.057 114.703 118.700 0.100 0.000 3.227 705 N HA 0.064 4.938 4.740 0.223 0.000 0.241 705 N C -0.200 175.382 175.510 0.121 0.000 1.480 705 N CA -0.416 52.707 53.050 0.122 0.000 0.886 705 N CB 0.673 39.221 38.487 0.101 0.000 1.406 705 N HN -0.281 nan 8.380 nan 0.000 0.514 706 S N -0.530 115.249 115.700 0.133 0.000 2.370 706 S HA -0.152 4.452 4.470 0.223 0.000 0.226 706 S C 0.723 175.391 174.600 0.113 0.000 1.033 706 S CA 1.484 59.761 58.200 0.129 0.000 1.011 706 S CB -0.559 62.720 63.200 0.132 0.000 0.852 706 S HN 0.617 nan 8.310 nan 0.000 0.457 707 D N 1.301 121.759 120.400 0.096 0.000 2.116 707 D HA -0.119 4.655 4.640 0.223 0.000 0.193 707 D C 2.036 178.379 176.300 0.070 0.000 0.998 707 D CA 1.136 55.185 54.000 0.082 0.000 0.836 707 D CB -0.317 40.527 40.800 0.072 0.000 0.951 707 D HN 0.535 nan 8.370 nan 0.000 0.449 708 E N 0.107 120.344 120.200 0.061 0.000 2.106 708 E HA -0.080 4.404 4.350 0.223 0.000 0.192 708 E C 2.201 178.819 176.600 0.031 0.000 0.984 708 E CA 0.865 57.285 56.400 0.034 0.000 0.806 708 E CB -0.199 29.514 29.700 0.021 0.000 0.750 708 E HN 0.268 nan 8.360 nan 0.000 0.458 709 G N 1.634 110.482 108.800 0.079 0.000 2.421 709 G HA2 -0.247 3.847 3.960 0.223 0.000 0.216 709 G HA3 -0.247 3.847 3.960 0.223 0.000 0.216 709 G C 1.626 176.633 174.900 0.178 0.000 1.171 709 G CA 0.634 45.822 45.100 0.148 0.000 0.775 709 G HN 0.110 nan 8.290 nan 0.000 0.543 710 I N 0.089 120.745 120.570 0.143 0.000 2.226 710 I HA -0.200 4.104 4.170 0.223 0.000 0.245 710 I C 2.872 179.051 176.117 0.103 0.000 1.100 710 I CA 1.399 62.778 61.300 0.132 0.000 1.374 710 I CB -0.256 37.810 38.000 0.111 0.000 1.057 710 I HN 0.225 nan 8.210 nan 0.000 0.413 711 Q N 0.600 120.443 119.800 0.073 0.000 2.124 711 Q HA -0.265 4.209 4.340 0.223 0.000 0.202 711 Q C 2.272 178.298 176.000 0.043 0.000 0.977 711 Q CA 1.503 57.335 55.803 0.048 0.000 0.850 711 Q CB 0.035 28.791 28.738 0.030 0.000 0.901 711 Q HN 0.188 nan 8.270 nan 0.000 0.429 712 R N -0.569 119.947 120.500 0.027 0.000 2.081 712 R HA -0.100 4.374 4.340 0.223 0.000 0.235 712 R C 1.968 178.366 176.300 0.163 0.000 1.131 712 R CA 1.403 57.495 56.100 -0.014 0.000 0.960 712 R CB -0.559 29.553 30.300 -0.314 0.000 0.856 712 R HN 0.161 nan 8.270 nan 0.000 0.436 713 V N 0.594 120.671 119.914 0.271 0.000 2.343 713 V HA -0.231 4.023 4.120 0.223 0.000 0.247 713 V C 2.217 178.376 176.094 0.109 0.000 1.051 713 V CA 1.838 64.311 62.300 0.288 0.000 1.036 713 V CB -0.421 31.553 31.823 0.251 0.000 0.654 713 V HN 0.299 nan 8.190 nan 0.000 0.451 714 L N 0.305 121.569 121.223 0.068 0.000 2.156 714 L HA -0.097 4.377 4.340 0.223 0.000 0.208 714 L C 2.459 179.340 176.870 0.019 0.000 1.095 714 L CA 1.943 56.793 54.840 0.016 0.000 0.770 714 L CB -0.613 41.457 42.059 0.018 0.000 0.914 714 L HN 0.597 nan 8.230 nan 0.000 0.439 715 T N -5.713 108.867 114.554 0.043 0.000 2.990 715 T HA 0.110 4.594 4.350 0.223 0.000 0.250 715 T C 0.723 175.454 174.700 0.053 0.000 1.041 715 T CA 0.361 62.482 62.100 0.035 0.000 1.010 715 T CB 0.072 68.954 68.868 0.024 0.000 1.003 715 T HN 0.299 nan 8.240 nan 0.000 0.499 716 T N -0.995 113.614 114.554 0.092 0.000 2.838 716 T HA 0.523 5.007 4.350 0.223 0.000 0.292 716 T C -1.701 173.132 174.700 0.223 0.000 1.113 716 T CA -0.789 61.385 62.100 0.124 0.000 1.008 716 T CB 1.686 70.613 68.868 0.098 0.000 1.259 716 T HN -0.163 nan 8.240 nan 0.000 0.520 717 D N 1.636 122.178 120.400 0.236 0.000 2.508 717 D HA 0.322 5.096 4.640 0.223 0.000 0.224 717 D C -1.298 175.216 176.300 0.358 0.000 1.171 717 D CA 0.445 54.638 54.000 0.322 0.000 1.006 717 D CB -0.626 40.304 40.800 0.217 0.000 1.073 717 D HN 0.511 nan 8.370 nan 0.000 0.513 718 Y N 0.540 121.033 120.300 0.322 0.000 2.433 718 Y HA 0.505 5.188 4.550 0.223 0.000 0.337 718 Y C -1.470 174.614 175.900 0.307 0.000 1.026 718 Y CA -1.090 57.140 58.100 0.215 0.000 1.037 718 Y CB 1.371 39.931 38.460 0.166 0.000 1.245 718 Y HN 0.201 nan 8.280 nan 0.000 0.443 719 A N 5.700 128.288 122.820 -0.386 0.000 2.317 719 A HA 0.675 5.129 4.320 0.223 0.000 0.327 719 A C -2.038 175.241 177.584 -0.510 0.000 1.178 719 A CA -0.677 51.206 52.037 -0.257 0.000 0.817 719 A CB 1.082 19.875 19.000 -0.344 0.000 1.189 719 A HN 0.738 nan 8.150 nan 0.000 0.489 720 L N 3.368 124.510 121.223 -0.135 0.000 2.272 720 L HA 0.429 4.903 4.340 0.223 0.000 0.289 720 L C -0.753 176.124 176.870 0.011 0.000 1.032 720 L CA -0.489 54.339 54.840 -0.020 0.000 0.810 720 L CB 1.033 43.213 42.059 0.202 0.000 1.205 720 L HN 0.561 nan 8.230 nan 0.000 0.422 721 L N 6.467 127.698 121.223 0.013 0.000 2.361 721 L HA 0.338 4.812 4.340 0.223 0.000 0.278 721 L C -0.050 176.871 176.870 0.086 0.000 1.113 721 L CA 0.567 55.438 54.840 0.051 0.000 0.849 721 L CB 0.591 42.700 42.059 0.083 0.000 1.155 721 L HN 0.820 nan 8.230 nan 0.000 0.452 722 M N 2.676 122.312 119.600 0.061 0.000 2.470 722 M HA 0.343 4.957 4.480 0.223 0.000 0.285 722 M C -0.805 175.516 176.300 0.035 0.000 1.213 722 M CA -0.655 54.684 55.300 0.066 0.000 0.901 722 M CB 2.862 35.518 32.600 0.094 0.000 1.718 722 M HN 0.519 nan 8.290 nan 0.000 0.469 723 E N 0.954 121.180 120.200 0.043 0.000 2.373 723 E HA 0.097 4.581 4.350 0.223 0.000 0.267 723 E C 0.839 177.484 176.600 0.075 0.000 1.032 723 E CA 0.181 56.599 56.400 0.030 0.000 0.889 723 E CB 0.950 30.691 29.700 0.067 0.000 0.984 723 E HN 0.762 nan 8.360 nan 0.000 0.425 724 S N 1.665 117.378 115.700 0.022 0.000 2.383 724 S HA -0.250 4.354 4.470 0.223 0.000 0.229 724 S C 1.951 176.629 174.600 0.130 0.000 1.030 724 S CA 1.791 60.018 58.200 0.046 0.000 1.002 724 S CB -0.833 62.356 63.200 -0.018 0.000 0.829 724 S HN 0.720 nan 8.310 nan 0.000 0.467 725 T N 0.603 115.256 114.554 0.165 0.000 2.684 725 T HA -0.111 4.373 4.350 0.223 0.000 0.267 725 T C 2.011 177.057 174.700 0.577 0.000 1.036 725 T CA 1.792 64.096 62.100 0.339 0.000 1.148 725 T CB -1.080 68.051 68.868 0.439 0.000 0.863 725 T HN 0.445 nan 8.240 nan 0.000 0.436 726 S N 1.279 117.242 115.700 0.438 0.000 2.387 726 S HA 0.189 4.793 4.470 0.223 0.000 0.226 726 S C 2.039 176.826 174.600 0.311 0.000 1.026 726 S CA 0.710 59.136 58.200 0.377 0.000 0.972 726 S CB -0.448 62.920 63.200 0.280 0.000 0.814 726 S HN 0.470 nan 8.310 nan 0.000 0.477 727 I N 1.683 122.396 120.570 0.238 0.000 2.179 727 I HA -0.202 4.102 4.170 0.223 0.000 0.242 727 I C 2.721 178.957 176.117 0.198 0.000 1.088 727 I CA 1.345 62.752 61.300 0.179 0.000 1.357 727 I CB -0.361 37.712 38.000 0.122 0.000 1.051 727 I HN 0.371 nan 8.210 nan 0.000 0.409 728 E N 0.631 120.985 120.200 0.256 0.000 2.085 728 E HA -0.309 4.175 4.350 0.223 0.000 0.194 728 E C 2.290 179.086 176.600 0.327 0.000 0.994 728 E CA 1.653 58.220 56.400 0.278 0.000 0.801 728 E CB -0.225 29.659 29.700 0.307 0.000 0.743 728 E HN 0.496 nan 8.360 nan 0.000 0.453 729 Y N 1.059 121.518 120.300 0.266 0.000 2.114 729 Y HA -0.233 4.452 4.550 0.224 0.000 0.284 729 Y C 2.262 178.164 175.900 0.003 0.000 1.143 729 Y CA 2.102 60.204 58.100 0.004 0.000 1.135 729 Y CB -0.442 37.846 38.460 -0.286 0.000 0.980 729 Y HN 0.077 nan 8.280 nan 0.000 0.499 730 V N -2.049 117.906 119.914 0.068 0.000 2.453 730 V HA -0.149 4.105 4.120 0.223 0.000 0.247 730 V C 2.056 178.119 176.094 -0.052 0.000 1.048 730 V CA 2.172 64.457 62.300 -0.026 0.000 1.049 730 V CB -1.747 30.136 31.823 0.100 0.000 0.672 730 V HN 0.575 nan 8.190 nan 0.000 0.457 731 T N -3.343 111.214 114.554 0.006 0.000 3.085 731 T HA -0.029 4.455 4.350 0.223 0.000 0.263 731 T C 1.711 176.398 174.700 -0.021 0.000 1.127 731 T CA 0.815 62.917 62.100 0.004 0.000 1.103 731 T CB -0.257 68.633 68.868 0.036 0.000 0.921 731 T HN 0.457 nan 8.240 nan 0.000 0.510 732 Q N 0.441 120.210 119.800 -0.051 0.000 2.360 732 Q HA 0.300 4.774 4.340 0.223 0.000 0.202 732 Q C 1.732 177.664 176.000 -0.114 0.000 0.915 732 Q CA 0.322 56.090 55.803 -0.060 0.000 0.943 732 Q CB 0.314 29.038 28.738 -0.023 0.000 1.064 732 Q HN 0.613 nan 8.270 nan 0.000 0.511 733 R N -0.774 119.630 120.500 -0.160 0.000 2.435 733 R HA 0.162 4.636 4.340 0.223 0.000 0.221 733 R C 0.284 176.525 176.300 -0.098 0.000 0.885 733 R CA -0.032 55.968 56.100 -0.166 0.000 1.018 733 R CB 0.712 30.835 30.300 -0.296 0.000 1.259 733 R HN -0.077 nan 8.270 nan 0.000 0.597 734 N N 0.374 119.029 118.700 -0.074 0.000 2.531 734 N HA 0.097 4.971 4.740 0.223 0.000 0.268 734 N C -0.175 175.316 175.510 -0.032 0.000 1.023 734 N CA -0.364 52.660 53.050 -0.043 0.000 0.896 734 N CB 1.362 39.832 38.487 -0.028 0.000 1.233 734 N HN 0.043 nan 8.380 nan 0.000 0.512 735 c N 2.030 120.613 118.600 -0.029 0.000 2.576 735 c HA 0.177 4.881 4.570 0.223 0.000 0.267 735 c C 1.734 175.809 174.090 -0.024 0.000 1.364 735 c CA -0.300 56.015 56.329 -0.023 0.000 1.723 735 c CB -1.261 41.237 42.510 -0.020 0.000 1.778 735 c HN 0.623 nan 8.230 nan 0.000 0.572 736 N N 0.727 119.410 118.700 -0.029 0.000 2.412 736 N HA 0.190 5.064 4.740 0.223 0.000 0.184 736 N C 0.193 175.670 175.510 -0.055 0.000 1.101 736 N CA 0.506 53.531 53.050 -0.042 0.000 0.881 736 N CB 0.157 38.618 38.487 -0.044 0.000 0.969 736 N HN 0.518 nan 8.380 nan 0.000 0.459 737 L N -0.582 120.620 121.223 -0.035 0.000 2.344 737 L HA 0.475 4.949 4.340 0.223 0.000 0.272 737 L C 0.364 177.232 176.870 -0.004 0.000 1.035 737 L CA -0.334 54.491 54.840 -0.024 0.000 0.807 737 L CB 2.055 44.114 42.059 0.001 0.000 1.237 737 L HN -0.188 nan 8.230 nan 0.000 0.442 738 T N 0.512 115.074 114.554 0.014 0.000 2.889 738 T HA 0.185 4.669 4.350 0.223 0.000 0.315 738 T C -1.266 173.467 174.700 0.055 0.000 1.291 738 T CA -0.529 61.590 62.100 0.031 0.000 1.028 738 T CB 1.862 70.746 68.868 0.026 0.000 1.235 738 T HN 0.629 nan 8.240 nan 0.000 0.491 739 Q N 2.827 122.658 119.800 0.051 0.000 2.327 739 Q HA 0.465 4.939 4.340 0.223 0.000 0.254 739 Q C -0.774 175.255 176.000 0.048 0.000 0.952 739 Q CA -0.530 55.304 55.803 0.051 0.000 0.884 739 Q CB 0.493 29.256 28.738 0.042 0.000 1.224 739 Q HN 0.496 nan 8.270 nan 0.000 0.422 740 I N 3.850 124.446 120.570 0.044 0.000 2.362 740 I HA 0.436 4.740 4.170 0.223 0.000 0.289 740 I C 0.804 176.927 176.117 0.010 0.000 0.994 740 I CA 0.497 61.816 61.300 0.030 0.000 1.158 740 I CB 0.154 38.171 38.000 0.029 0.000 1.315 740 I HN 0.952 nan 8.210 nan 0.000 0.451 741 G N 4.924 113.729 108.800 0.008 0.000 2.750 741 G HA2 -0.044 4.050 3.960 0.223 0.000 0.228 741 G HA3 -0.044 4.050 3.960 0.223 0.000 0.228 741 G C 0.098 174.999 174.900 0.002 0.000 1.367 741 G CA -0.296 44.806 45.100 0.004 0.000 0.871 741 G HN 0.981 nan 8.290 nan 0.000 0.560 742 G N -1.672 107.128 108.800 -0.001 0.000 2.641 742 G HA2 0.678 4.772 3.960 0.223 0.000 0.239 742 G HA3 0.678 4.772 3.960 0.223 0.000 0.239 742 G C -0.511 174.374 174.900 -0.025 0.000 1.402 742 G CA -0.595 44.499 45.100 -0.010 0.000 1.046 742 G HN 0.914 nan 8.290 nan 0.000 0.565 743 L N 0.010 121.209 121.223 -0.040 0.000 2.326 743 L HA 0.379 4.853 4.340 0.223 0.000 0.278 743 L C 1.390 178.211 176.870 -0.082 0.000 1.092 743 L CA 0.086 54.880 54.840 -0.077 0.000 0.810 743 L CB 1.572 43.579 42.059 -0.088 0.000 1.153 743 L HN 0.432 nan 8.230 nan 0.000 0.439 744 I N 1.249 121.728 120.570 -0.151 0.000 3.030 744 I HA -0.007 4.297 4.170 0.223 0.000 0.270 744 I C 0.040 176.045 176.117 -0.187 0.000 1.211 744 I CA 0.477 61.675 61.300 -0.169 0.000 1.479 744 I CB 0.019 37.783 38.000 -0.393 0.000 1.105 744 I HN 0.750 nan 8.210 nan 0.000 0.447 745 D N -1.304 118.946 120.400 -0.250 0.000 2.768 745 D HA 0.305 5.079 4.640 0.223 0.000 0.327 745 D C -0.853 175.343 176.300 -0.174 0.000 1.302 745 D CA -0.612 53.273 54.000 -0.193 0.000 0.897 745 D CB 1.632 42.266 40.800 -0.277 0.000 1.420 745 D HN -0.219 nan 8.370 nan 0.000 0.494 746 S N -1.048 114.566 115.700 -0.143 0.000 2.614 746 S HA 0.658 5.262 4.470 0.223 0.000 0.275 746 S C -1.280 173.225 174.600 -0.158 0.000 1.161 746 S CA -0.675 57.435 58.200 -0.149 0.000 0.969 746 S CB 0.405 63.538 63.200 -0.111 0.000 1.059 746 S HN 0.751 nan 8.310 nan 0.000 0.482 747 K N 2.122 122.397 120.400 -0.209 0.000 2.544 747 K HA 0.751 5.205 4.320 0.223 0.000 0.282 747 K C -0.477 175.931 176.600 -0.321 0.000 1.020 747 K CA -1.194 54.955 56.287 -0.230 0.000 0.830 747 K CB 0.646 33.018 32.500 -0.213 0.000 1.521 747 K HN 0.679 nan 8.250 nan 0.000 0.376 748 G N -0.156 108.430 108.800 -0.357 0.000 2.642 748 G HA2 0.594 4.688 3.960 0.223 0.000 0.293 748 G HA3 0.594 4.688 3.960 0.223 0.000 0.293 748 G C -1.901 172.710 174.900 -0.481 0.000 1.341 748 G CA -0.597 44.236 45.100 -0.446 0.000 0.916 748 G HN 0.288 nan 8.290 nan 0.000 0.474 749 Y N -0.222 119.770 120.300 -0.513 0.000 2.323 749 Y HA 0.667 5.347 4.550 0.216 0.000 0.331 749 Y C 0.913 176.359 175.900 -0.757 0.000 1.092 749 Y CA -0.802 56.908 58.100 -0.649 0.000 1.150 749 Y CB 1.973 39.897 38.460 -0.894 0.000 1.200 749 Y HN 0.703 nan 8.280 nan 0.000 0.472 750 G N 0.861 109.583 108.800 -0.130 0.000 2.605 750 G HA2 0.539 4.633 3.960 0.223 0.000 0.296 750 G HA3 0.539 4.633 3.960 0.223 0.000 0.296 750 G C -1.653 173.574 174.900 0.545 0.000 1.304 750 G CA -0.893 44.324 45.100 0.196 0.000 0.941 750 G HN 0.418 nan 8.290 nan 0.000 0.475 751 V N 0.586 120.814 119.914 0.523 0.000 2.508 751 V HA 0.503 4.757 4.120 0.223 0.000 0.281 751 V C 1.200 177.418 176.094 0.206 0.000 1.041 751 V CA 0.238 62.731 62.300 0.322 0.000 1.016 751 V CB 0.998 32.938 31.823 0.194 0.000 0.984 751 V HN 0.899 nan 8.190 nan 0.000 0.478 752 G N 3.449 112.265 108.800 0.028 0.000 2.377 752 G HA2 0.631 4.725 3.960 0.223 0.000 0.299 752 G HA3 0.631 4.725 3.960 0.223 0.000 0.299 752 G C -0.112 174.659 174.900 -0.215 0.000 1.150 752 G CA 0.011 44.954 45.100 -0.261 0.000 0.847 752 G HN 0.862 nan 8.290 nan 0.000 0.501 753 T N -0.098 114.303 114.554 -0.254 0.000 2.896 753 T HA 0.717 5.201 4.350 0.223 0.000 0.297 753 T C -3.143 171.399 174.700 -0.263 0.000 1.108 753 T CA -1.936 60.039 62.100 -0.208 0.000 1.004 753 T CB 2.536 71.341 68.868 -0.105 0.000 1.159 753 T HN 0.244 nan 8.240 nan 0.000 0.499 754 P HA 0.276 nan 4.420 nan 0.000 0.269 754 P C 0.044 177.229 177.300 -0.193 0.000 1.215 754 P CA -0.521 62.375 63.100 -0.341 0.000 0.780 754 P CB 0.211 31.494 31.700 -0.695 0.000 0.898 755 I N 1.607 122.094 120.570 -0.139 0.000 2.826 755 I HA -0.045 4.259 4.170 0.223 0.000 0.295 755 I C 1.649 177.757 176.117 -0.016 0.000 1.213 755 I CA 1.580 62.838 61.300 -0.070 0.000 1.436 755 I CB -0.663 37.306 38.000 -0.052 0.000 1.348 755 I HN 0.761 nan 8.210 nan 0.000 0.570 756 G N 3.894 112.684 108.800 -0.017 0.000 2.176 756 G HA2 -0.292 3.802 3.960 0.223 0.000 0.253 756 G HA3 -0.292 3.802 3.960 0.223 0.000 0.253 756 G C 0.485 175.383 174.900 -0.003 0.000 0.979 756 G CA 0.286 45.385 45.100 -0.001 0.000 0.641 756 G HN 0.746 nan 8.290 nan 0.000 0.530 757 S N 1.465 117.157 115.700 -0.013 0.000 2.546 757 S HA 0.380 4.984 4.470 0.223 0.000 0.290 757 S C 0.052 174.630 174.600 -0.037 0.000 1.290 757 S CA 0.078 58.278 58.200 -0.001 0.000 1.069 757 S CB 1.053 64.257 63.200 0.005 0.000 0.846 757 S HN 0.280 nan 8.310 nan 0.000 0.495 758 P HA 0.059 nan 4.420 nan 0.000 0.245 758 P C 0.016 177.090 177.300 -0.377 0.000 1.212 758 P CA 0.611 63.554 63.100 -0.262 0.000 0.774 758 P CB -0.103 31.371 31.700 -0.376 0.000 0.999 759 Y N -0.835 119.435 120.300 -0.050 0.000 2.507 759 Y HA 0.203 4.885 4.550 0.220 0.000 0.263 759 Y C 2.714 178.599 175.900 -0.024 0.000 1.093 759 Y CA -0.141 57.927 58.100 -0.052 0.000 1.285 759 Y CB -0.374 38.011 38.460 -0.125 0.000 1.115 759 Y HN -0.203 nan 8.280 nan 0.000 0.533 760 R N 1.254 121.811 120.500 0.095 0.000 2.083 760 R HA -0.178 4.296 4.340 0.223 0.000 0.237 760 R C 0.947 177.292 176.300 0.075 0.000 1.137 760 R CA 2.173 58.317 56.100 0.073 0.000 0.951 760 R CB -0.491 29.831 30.300 0.038 0.000 0.851 760 R HN 0.308 nan 8.270 nan 0.000 0.434 761 D N 0.479 120.908 120.400 0.050 0.000 2.144 761 D HA -0.117 4.657 4.640 0.223 0.000 0.200 761 D C 1.918 178.255 176.300 0.061 0.000 0.978 761 D CA 1.188 55.216 54.000 0.047 0.000 0.833 761 D CB -0.039 40.775 40.800 0.023 0.000 0.961 761 D HN 0.310 nan 8.370 nan 0.000 0.470 762 K N 0.291 120.733 120.400 0.071 0.000 2.097 762 K HA -0.044 4.410 4.320 0.223 0.000 0.205 762 K C 2.129 178.802 176.600 0.123 0.000 1.050 762 K CA 0.504 56.849 56.287 0.097 0.000 0.938 762 K CB 0.192 32.765 32.500 0.122 0.000 0.718 762 K HN 0.107 nan 8.250 nan 0.000 0.442 763 I N 1.188 121.841 120.570 0.139 0.000 2.252 763 I HA -0.228 4.076 4.170 0.223 0.000 0.245 763 I C 2.086 178.275 176.117 0.120 0.000 1.102 763 I CA 1.545 62.927 61.300 0.137 0.000 1.385 763 I CB -1.171 36.909 38.000 0.133 0.000 1.064 763 I HN 0.199 nan 8.210 nan 0.000 0.414 764 T N 1.635 116.256 114.554 0.112 0.000 2.684 764 T HA -0.164 4.320 4.350 0.223 0.000 0.267 764 T C 2.038 176.791 174.700 0.088 0.000 1.036 764 T CA 1.475 63.638 62.100 0.104 0.000 1.148 764 T CB -0.277 68.644 68.868 0.088 0.000 0.863 764 T HN 0.212 nan 8.240 nan 0.000 0.436 765 I N 1.099 121.715 120.570 0.077 0.000 2.226 765 I HA -0.186 4.118 4.170 0.223 0.000 0.245 765 I C 2.838 178.995 176.117 0.066 0.000 1.100 765 I CA 1.140 62.479 61.300 0.064 0.000 1.374 765 I CB -0.426 37.607 38.000 0.056 0.000 1.057 765 I HN 0.189 nan 8.210 nan 0.000 0.413 766 A N 0.826 123.692 122.820 0.075 0.000 1.933 766 A HA -0.172 4.282 4.320 0.223 0.000 0.218 766 A C 2.302 179.926 177.584 0.066 0.000 1.175 766 A CA 1.482 53.558 52.037 0.066 0.000 0.628 766 A CB -0.807 18.235 19.000 0.071 0.000 0.814 766 A HN 0.387 nan 8.150 nan 0.000 0.444 767 I N -0.335 120.288 120.570 0.089 0.000 2.226 767 I HA -0.265 4.039 4.170 0.223 0.000 0.245 767 I C 2.347 178.524 176.117 0.101 0.000 1.100 767 I CA 1.120 62.487 61.300 0.112 0.000 1.374 767 I CB -0.306 37.795 38.000 0.168 0.000 1.057 767 I HN 0.303 nan 8.210 nan 0.000 0.413 768 L N 0.011 121.285 121.223 0.085 0.000 2.046 768 L HA -0.267 4.207 4.340 0.223 0.000 0.208 768 L C 2.680 179.584 176.870 0.057 0.000 1.077 768 L CA 1.409 56.289 54.840 0.068 0.000 0.747 768 L CB -0.685 41.407 42.059 0.055 0.000 0.896 768 L HN 0.370 nan 8.230 nan 0.000 0.432 769 Q N 0.549 120.380 119.800 0.052 0.000 2.030 769 Q HA -0.234 4.240 4.340 0.223 0.000 0.204 769 Q C 2.384 178.410 176.000 0.044 0.000 0.986 769 Q CA 1.751 57.579 55.803 0.042 0.000 0.843 769 Q CB -0.110 28.650 28.738 0.037 0.000 0.904 769 Q HN 0.507 nan 8.270 nan 0.000 0.420 770 L N 0.430 121.682 121.223 0.050 0.000 2.083 770 L HA -0.222 4.252 4.340 0.223 0.000 0.209 770 L C 2.699 179.611 176.870 0.071 0.000 1.083 770 L CA 1.295 56.166 54.840 0.051 0.000 0.752 770 L CB -0.466 41.619 42.059 0.043 0.000 0.899 770 L HN 0.324 nan 8.230 nan 0.000 0.433 771 Q N 0.847 120.697 119.800 0.083 0.000 2.020 771 Q HA -0.226 4.248 4.340 0.223 0.000 0.202 771 Q C 1.963 178.000 176.000 0.061 0.000 0.982 771 Q CA 1.853 57.709 55.803 0.088 0.000 0.838 771 Q CB -0.136 28.654 28.738 0.087 0.000 0.899 771 Q HN 0.456 nan 8.270 nan 0.000 0.423 772 E N 0.027 120.255 120.200 0.047 0.000 2.153 772 E HA -0.182 4.303 4.350 0.223 0.000 0.194 772 E C 1.752 178.369 176.600 0.029 0.000 0.988 772 E CA 1.194 57.613 56.400 0.032 0.000 0.811 772 E CB -0.042 29.675 29.700 0.027 0.000 0.746 772 E HN 0.533 nan 8.360 nan 0.000 0.466 773 E N -0.629 119.593 120.200 0.036 0.000 2.482 773 E HA -0.010 4.474 4.350 0.223 0.000 0.196 773 E C 1.030 177.655 176.600 0.043 0.000 1.047 773 E CA 0.312 56.732 56.400 0.033 0.000 0.869 773 E CB 0.315 30.034 29.700 0.031 0.000 0.836 773 E HN 0.392 nan 8.360 nan 0.000 0.520 774 G N 1.603 110.437 108.800 0.057 0.000 2.179 774 G HA2 -0.350 3.744 3.960 0.223 0.000 0.260 774 G HA3 -0.350 3.744 3.960 0.223 0.000 0.260 774 G C 0.899 175.871 174.900 0.120 0.000 0.977 774 G CA 0.638 45.788 45.100 0.084 0.000 0.641 774 G HN 0.240 nan 8.290 nan 0.000 0.533 775 K N -0.208 120.246 120.400 0.090 0.000 2.155 775 K HA 0.224 4.678 4.320 0.223 0.000 0.203 775 K C 2.515 179.176 176.600 0.101 0.000 1.052 775 K CA 1.146 57.479 56.287 0.078 0.000 0.948 775 K CB -0.152 32.373 32.500 0.041 0.000 0.728 775 K HN 0.456 nan 8.250 nan 0.000 0.448 776 L N 0.069 121.372 121.223 0.134 0.000 2.083 776 L HA -0.207 4.267 4.340 0.223 0.000 0.209 776 L C 2.590 179.609 176.870 0.248 0.000 1.083 776 L CA 1.389 56.349 54.840 0.201 0.000 0.752 776 L CB -0.610 41.594 42.059 0.243 0.000 0.899 776 L HN 0.277 nan 8.230 nan 0.000 0.433 777 H N 0.111 119.252 119.070 0.119 0.000 2.353 777 H HA -0.152 4.538 4.556 0.222 0.000 0.300 777 H C 2.331 177.722 175.328 0.106 0.000 1.090 777 H CA 1.758 57.861 56.048 0.092 0.000 1.327 777 H CB 0.040 29.834 29.762 0.053 0.000 1.383 777 H HN 0.120 nan 8.280 nan 0.000 0.508 778 M N -0.747 118.911 119.600 0.096 0.000 2.117 778 M HA -0.176 4.438 4.480 0.223 0.000 0.262 778 M C 2.286 178.623 176.300 0.062 0.000 1.065 778 M CA 1.732 57.056 55.300 0.040 0.000 1.114 778 M CB -0.124 32.518 32.600 0.069 0.000 1.361 778 M HN 0.372 nan 8.290 nan 0.000 0.408 779 M N -0.482 119.200 119.600 0.137 0.000 2.175 779 M HA -0.193 4.421 4.480 0.223 0.000 0.264 779 M C 2.175 178.788 176.300 0.522 0.000 1.063 779 M CA 1.521 56.972 55.300 0.252 0.000 1.119 779 M CB -0.332 32.302 32.600 0.056 0.000 1.377 779 M HN 0.110 nan 8.290 nan 0.000 0.415 780 K N 0.770 121.427 120.400 0.428 0.000 2.026 780 K HA -0.158 4.296 4.320 0.223 0.000 0.208 780 K C 1.712 178.465 176.600 0.255 0.000 1.048 780 K CA 1.454 57.912 56.287 0.286 0.000 0.929 780 K CB 0.008 32.433 32.500 -0.125 0.000 0.713 780 K HN 0.300 nan 8.250 nan 0.000 0.439 781 E N 0.493 120.711 120.200 0.030 0.000 2.118 781 E HA -0.237 4.247 4.350 0.223 0.000 0.195 781 E C 1.981 178.631 176.600 0.083 0.000 0.992 781 E CA 1.154 57.564 56.400 0.016 0.000 0.804 781 E CB -0.027 29.605 29.700 -0.114 0.000 0.741 781 E HN 0.336 nan 8.360 nan 0.000 0.458 782 K N 0.125 120.552 120.400 0.046 0.000 2.057 782 K HA -0.170 4.284 4.320 0.223 0.000 0.207 782 K C 1.536 177.995 176.600 -0.235 0.000 1.049 782 K CA 1.450 57.635 56.287 -0.171 0.000 0.931 782 K CB -0.055 32.248 32.500 -0.327 0.000 0.714 782 K HN 0.129 nan 8.250 nan 0.000 0.440 783 W N -1.159 120.304 121.300 0.271 0.000 2.812 783 W HA 0.114 4.909 4.660 0.225 0.000 0.263 783 W C 1.597 178.209 176.519 0.154 0.000 1.284 783 W CA -0.627 56.827 57.345 0.182 0.000 1.430 783 W CB 0.159 29.704 29.460 0.143 0.000 1.088 783 W HN 0.137 nan 8.180 nan 0.000 0.623 784 W N 0.676 122.125 121.300 0.249 0.000 3.114 784 W HA 0.143 4.936 4.660 0.222 0.000 0.279 784 W C 1.783 178.378 176.519 0.127 0.000 1.277 784 W CA 1.350 58.839 57.345 0.240 0.000 1.630 784 W CB -0.273 29.282 29.460 0.158 0.000 1.087 784 W HN -0.167 nan 8.180 nan 0.000 0.637 785 R N 0.361 121.006 120.500 0.242 0.000 3.794 785 R HA -0.198 4.276 4.340 0.223 0.000 0.485 785 R C 0.399 176.764 176.300 0.108 0.000 0.241 785 R CA 1.542 57.706 56.100 0.107 0.000 1.522 785 R CB -2.083 28.248 30.300 0.052 0.000 0.988 785 R HN 0.336 nan 8.270 nan 0.000 0.570 786 G N -2.055 106.782 108.800 0.062 0.000 3.105 786 G HA2 0.674 4.768 3.960 0.223 0.000 0.277 786 G HA3 0.674 4.768 3.960 0.223 0.000 0.277 786 G C 0.348 175.270 174.900 0.037 0.000 1.375 786 G CA 0.720 45.852 45.100 0.053 0.000 0.962 786 G HN 2.161 nan 8.290 nan 0.000 0.541 787 N N -0.690 118.028 118.700 0.030 0.000 2.440 787 N HA 0.413 5.287 4.740 0.223 0.000 0.265 787 N C 1.118 176.629 175.510 0.002 0.000 1.239 787 N CA 0.439 53.500 53.050 0.018 0.000 0.909 787 N CB 0.804 39.303 38.487 0.019 0.000 1.066 787 N HN 1.178 nan 8.380 nan 0.000 0.474 788 G N -0.646 108.148 108.800 -0.010 0.000 2.944 788 G HA2 0.333 4.427 3.960 0.223 0.000 0.220 788 G HA3 0.333 4.427 3.960 0.223 0.000 0.220 788 G C 0.071 174.961 174.900 -0.018 0.000 1.100 788 G CA 0.414 45.502 45.100 -0.021 0.000 0.780 788 G HN 0.757 nan 8.290 nan 0.000 0.539 789 c N 0.512 119.105 118.600 -0.012 0.000 2.712 789 c HA 0.649 5.353 4.570 0.223 0.000 0.308 789 c C -1.892 172.197 174.090 -0.001 0.000 1.201 789 c CA -1.260 55.064 56.329 -0.009 0.000 1.554 789 c CB 1.582 44.085 42.510 -0.012 0.000 2.117 789 c HN 0.263 nan 8.230 nan 0.000 0.480 790 P HA 0.000 nan 4.420 nan 0.000 0.216 790 P CA 0.000 63.101 63.100 0.002 0.000 0.800 790 P CB 0.000 31.700 31.700 0.000 0.000 0.726