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 3fv2_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 0.000 177.616 177.584 0.054 0.000 1.274 415 A CA 0.000 52.063 52.037 0.043 0.000 0.836 415 A CB 0.000 19.024 19.000 0.040 0.000 0.831 416 N N 1.263 120.008 118.700 0.075 0.000 2.395 416 N HA 0.183 5.014 4.740 0.152 0.000 0.246 416 N C 0.461 176.019 175.510 0.080 0.000 1.246 416 N CA 0.184 53.289 53.050 0.092 0.000 0.879 416 N CB 0.337 38.907 38.487 0.140 0.000 1.098 416 N HN 0.704 nan 8.380 nan 0.000 0.444 417 R N 0.865 121.406 120.500 0.068 0.000 2.522 417 R HA -0.002 4.429 4.340 0.152 0.000 0.284 417 R C -0.496 175.829 176.300 0.041 0.000 1.032 417 R CA 0.056 56.184 56.100 0.046 0.000 1.049 417 R CB 0.090 30.411 30.300 0.035 0.000 0.956 417 R HN 0.474 nan 8.270 nan 0.000 0.422 418 T N 6.030 120.607 114.554 0.039 0.000 2.866 418 T HA 0.032 4.474 4.350 0.152 0.000 0.293 418 T C 0.447 175.148 174.700 0.002 0.000 1.005 418 T CA 0.087 62.215 62.100 0.047 0.000 1.162 418 T CB 0.135 69.026 68.868 0.037 0.000 0.968 418 T HN 0.389 nan 8.240 nan 0.000 0.530 419 L N 4.206 125.413 121.223 -0.027 0.000 2.380 419 L HA 0.301 4.733 4.340 0.152 0.000 0.273 419 L C 0.420 177.253 176.870 -0.061 0.000 1.138 419 L CA -0.788 53.947 54.840 -0.174 0.000 0.832 419 L CB 0.370 42.115 42.059 -0.522 0.000 1.124 419 L HN 0.422 nan 8.230 nan 0.000 0.454 420 I N 3.937 124.449 120.570 -0.098 0.000 2.325 420 I HA 0.197 4.459 4.170 0.152 0.000 0.291 420 I C 0.134 176.196 176.117 -0.092 0.000 1.019 420 I CA -0.280 60.988 61.300 -0.054 0.000 1.302 420 I CB 1.392 39.361 38.000 -0.052 0.000 1.401 420 I HN 0.183 nan 8.210 nan 0.000 0.485 421 V N 5.769 125.652 119.914 -0.051 0.000 2.370 421 V HA 0.250 4.462 4.120 0.152 0.000 0.283 421 V C 0.544 176.571 176.094 -0.112 0.000 1.023 421 V CA -0.542 61.698 62.300 -0.100 0.000 0.857 421 V CB 1.675 33.444 31.823 -0.090 0.000 0.985 421 V HN 0.815 nan 8.190 nan 0.000 0.443 422 T N 3.989 118.461 114.554 -0.137 0.000 2.856 422 T HA 0.556 4.997 4.350 0.152 0.000 0.292 422 T C -0.112 174.477 174.700 -0.185 0.000 0.980 422 T CA 0.269 62.280 62.100 -0.148 0.000 1.091 422 T CB 1.065 69.851 68.868 -0.136 0.000 0.936 422 T HN 0.936 nan 8.240 nan 0.000 0.503 423 T N 3.456 117.873 114.554 -0.227 0.000 2.645 423 T HA 0.707 5.149 4.350 0.152 0.000 0.300 423 T C -1.815 172.693 174.700 -0.320 0.000 1.210 423 T CA -0.630 61.303 62.100 -0.278 0.000 1.034 423 T CB 1.059 69.740 68.868 -0.312 0.000 1.537 423 T HN 0.678 nan 8.240 nan 0.000 0.492 424 I N 1.046 121.402 120.570 -0.356 0.000 2.841 424 I HA 0.511 4.773 4.170 0.152 0.000 0.298 424 I C -1.333 174.608 176.117 -0.292 0.000 1.304 424 I CA -1.177 59.907 61.300 -0.359 0.000 1.019 424 I CB 1.814 39.474 38.000 -0.566 0.000 1.282 424 I HN 0.602 nan 8.210 nan 0.000 0.432 425 L N 5.239 126.329 121.223 -0.222 0.000 2.410 425 L HA 0.345 4.776 4.340 0.152 0.000 0.273 425 L C -0.612 176.219 176.870 -0.065 0.000 1.144 425 L CA 0.482 55.226 54.840 -0.160 0.000 0.863 425 L CB 0.350 42.337 42.059 -0.120 0.000 1.140 425 L HN 0.474 nan 8.230 nan 0.000 0.463 426 E N 2.735 122.917 120.200 -0.031 0.000 2.415 426 E HA 0.184 4.626 4.350 0.152 0.000 0.302 426 E C -1.350 175.281 176.600 0.052 0.000 0.907 426 E CA -0.452 55.989 56.400 0.070 0.000 0.798 426 E CB 1.146 30.926 29.700 0.133 0.000 1.315 426 E HN 0.459 nan 8.360 nan 0.000 0.396 427 E N 5.076 125.254 120.200 -0.036 0.000 2.373 427 E HA 0.181 4.622 4.350 0.152 0.000 0.267 427 E C -1.789 174.391 176.600 -0.701 0.000 1.032 427 E CA -1.628 54.599 56.400 -0.289 0.000 0.889 427 E CB 0.960 30.572 29.700 -0.146 0.000 0.984 427 E HN 0.309 nan 8.360 nan 0.000 0.425 428 P HA 0.065 nan 4.420 nan 0.000 0.254 428 P C -0.257 176.540 177.300 -0.839 0.000 1.620 428 P CA 0.140 62.635 63.100 -1.009 0.000 1.050 428 P CB -0.001 30.957 31.700 -1.236 0.000 1.539 429 Y N -0.222 119.818 120.300 -0.433 0.000 2.206 429 Y HA 0.069 4.714 4.550 0.158 0.000 0.292 429 Y C 1.319 177.022 175.900 -0.329 0.000 1.123 429 Y CA 0.829 58.760 58.100 -0.282 0.000 1.142 429 Y CB 0.052 38.420 38.460 -0.153 0.000 1.006 429 Y HN -0.253 nan 8.280 nan 0.000 0.518 430 V N 1.523 121.364 119.914 -0.122 0.000 2.610 430 V HA 0.361 4.572 4.120 0.152 0.000 0.298 430 V C -0.682 175.316 176.094 -0.161 0.000 1.067 430 V CA -0.871 61.320 62.300 -0.181 0.000 0.894 430 V CB 1.544 33.234 31.823 -0.223 0.000 1.015 430 V HN 0.109 nan 8.190 nan 0.000 0.432 431 M N 3.376 122.905 119.600 -0.118 0.000 2.531 431 M HA 0.585 5.156 4.480 0.152 0.000 0.286 431 M C -1.533 174.778 176.300 0.017 0.000 1.232 431 M CA -0.747 54.516 55.300 -0.062 0.000 0.877 431 M CB 2.945 35.530 32.600 -0.025 0.000 1.726 431 M HN 0.465 nan 8.290 nan 0.000 0.463 432 Y N 1.413 121.784 120.300 0.119 0.000 2.465 432 Y HA 0.223 4.866 4.550 0.155 0.000 0.331 432 Y C 0.669 176.580 175.900 0.017 0.000 1.102 432 Y CA 0.152 58.276 58.100 0.040 0.000 1.358 432 Y CB 0.220 38.680 38.460 0.000 0.000 1.213 432 Y HN 0.490 nan 8.280 nan 0.000 0.525 433 R N 3.637 124.226 120.500 0.147 0.000 2.537 433 R HA 0.133 4.565 4.340 0.152 0.000 0.280 433 R C -0.784 175.552 176.300 0.060 0.000 1.058 433 R CA -0.404 55.753 56.100 0.095 0.000 1.057 433 R CB 0.375 30.708 30.300 0.055 0.000 0.973 433 R HN 0.615 nan 8.270 nan 0.000 0.438 434 K N 2.214 122.648 120.400 0.056 0.000 2.248 434 K HA 0.183 4.595 4.320 0.152 0.000 0.281 434 K C -0.788 175.813 176.600 0.001 0.000 1.054 434 K CA -0.180 56.121 56.287 0.023 0.000 0.903 434 K CB 1.688 34.208 32.500 0.034 0.000 1.077 434 K HN 0.443 nan 8.250 nan 0.000 0.474 435 S N 1.276 116.960 115.700 -0.027 0.000 2.564 435 S HA 0.151 4.713 4.470 0.152 0.000 0.274 435 S C -0.388 174.185 174.600 -0.046 0.000 1.124 435 S CA -0.827 57.352 58.200 -0.036 0.000 0.869 435 S CB 1.031 64.200 63.200 -0.053 0.000 1.105 435 S HN 0.712 nan 8.310 nan 0.000 0.472 436 D N 1.815 122.193 120.400 -0.036 0.000 2.340 436 D HA 0.200 4.932 4.640 0.152 0.000 0.220 436 D C 0.139 176.413 176.300 -0.043 0.000 1.039 436 D CA 0.509 54.488 54.000 -0.036 0.000 0.866 436 D CB 0.185 40.971 40.800 -0.023 0.000 0.913 436 D HN 0.128 nan 8.370 nan 0.000 0.523 437 K N 0.493 120.861 120.400 -0.054 0.000 2.340 437 K HA 0.482 4.894 4.320 0.152 0.000 0.244 437 K C -2.733 173.798 176.600 -0.114 0.000 0.973 437 K CA -2.132 54.119 56.287 -0.060 0.000 0.828 437 K CB 1.281 33.758 32.500 -0.037 0.000 1.226 437 K HN -0.112 nan 8.250 nan 0.000 0.437 438 P HA 0.203 nan 4.420 nan 0.000 0.268 438 P C -0.717 176.318 177.300 -0.441 0.000 1.205 438 P CA -0.013 62.890 63.100 -0.328 0.000 0.771 438 P CB 0.426 31.960 31.700 -0.276 0.000 0.858 439 L N 3.419 124.278 121.223 -0.606 0.000 2.365 439 L HA 0.512 4.944 4.340 0.152 0.000 0.273 439 L C -0.673 175.795 176.870 -0.671 0.000 1.000 439 L CA -0.786 53.773 54.840 -0.469 0.000 0.819 439 L CB 1.251 43.152 42.059 -0.263 0.000 1.284 439 L HN 0.357 nan 8.230 nan 0.000 0.418 440 Y N 0.486 120.754 120.300 -0.054 0.000 2.570 440 Y HA 0.724 5.365 4.550 0.152 0.000 0.345 440 Y C 0.931 176.808 175.900 -0.038 0.000 1.014 440 Y CA -0.010 58.062 58.100 -0.046 0.000 1.063 440 Y CB 1.844 40.288 38.460 -0.027 0.000 1.272 440 Y HN 0.774 nan 8.280 nan 0.000 0.477 441 G N 1.662 110.557 108.800 0.158 0.000 2.596 441 G HA2 -0.405 3.646 3.960 0.152 0.000 0.295 441 G HA3 -0.405 3.646 3.960 0.152 0.000 0.295 441 G C 0.818 175.787 174.900 0.115 0.000 1.240 441 G CA 0.726 45.902 45.100 0.126 0.000 0.985 441 G HN 0.690 nan 8.290 nan 0.000 0.555 442 N N 1.580 120.365 118.700 0.141 0.000 2.364 442 N HA -0.022 4.810 4.740 0.152 0.000 0.183 442 N C 1.541 177.140 175.510 0.149 0.000 1.022 442 N CA 1.504 54.692 53.050 0.230 0.000 0.883 442 N CB -0.347 38.225 38.487 0.141 0.000 0.965 442 N HN 0.529 nan 8.380 nan 0.000 0.438 443 D N 0.566 120.992 120.400 0.043 0.000 2.310 443 D HA -0.062 4.669 4.640 0.152 0.000 0.212 443 D C 1.588 177.835 176.300 -0.088 0.000 0.965 443 D CA 0.417 54.418 54.000 0.001 0.000 0.879 443 D CB -0.067 40.731 40.800 -0.003 0.000 0.921 443 D HN 0.335 nan 8.370 nan 0.000 0.510 444 R N -0.517 119.832 120.500 -0.252 0.000 2.237 444 R HA 0.002 4.433 4.340 0.152 0.000 0.219 444 R C 0.095 176.103 176.300 -0.487 0.000 1.080 444 R CA 0.488 56.313 56.100 -0.458 0.000 0.995 444 R CB 0.056 29.906 30.300 -0.751 0.000 0.875 444 R HN 0.101 nan 8.270 nan 0.000 0.462 445 F N 0.388 120.365 119.950 0.046 0.000 2.522 445 F HA 0.325 4.946 4.527 0.156 0.000 0.324 445 F C 0.214 176.004 175.800 -0.015 0.000 1.077 445 F CA -1.317 56.669 58.000 -0.022 0.000 0.944 445 F CB 1.531 40.491 39.000 -0.068 0.000 1.175 445 F HN -0.064 nan 8.300 nan 0.000 0.468 446 E N 0.450 120.730 120.200 0.134 0.000 2.449 446 E HA 0.860 5.302 4.350 0.152 0.000 0.278 446 E C -0.667 175.759 176.600 -0.290 0.000 0.992 446 E CA -1.334 55.078 56.400 0.020 0.000 0.807 446 E CB 2.536 32.331 29.700 0.158 0.000 1.350 446 E HN 0.947 nan 8.360 nan 0.000 0.462 447 G N -0.258 108.088 108.800 -0.757 0.000 2.361 447 G HA2 -0.151 3.901 3.960 0.152 0.000 0.331 447 G HA3 -0.151 3.901 3.960 0.152 0.000 0.331 447 G C -0.491 173.547 174.900 -1.436 0.000 1.324 447 G CA -0.318 43.810 45.100 -1.620 0.000 0.984 447 G HN 0.680 nan 8.290 nan 0.000 0.586 448 Y N -0.193 119.173 120.300 -1.556 0.000 2.151 448 Y HA -0.202 4.440 4.550 0.152 0.000 0.284 448 Y C 3.000 178.730 175.900 -0.284 0.000 1.166 448 Y CA 3.225 60.913 58.100 -0.685 0.000 1.163 448 Y CB -0.282 38.064 38.460 -0.190 0.000 0.974 448 Y HN 0.553 nan 8.280 nan 0.000 0.511 449 C N -0.221 119.074 119.300 -0.008 0.000 2.446 449 C HA -0.090 4.461 4.460 0.152 0.000 0.279 449 C C 2.614 177.492 174.990 -0.187 0.000 1.366 449 C CA 0.305 59.284 59.018 -0.064 0.000 1.763 449 C CB -1.267 26.470 27.740 -0.006 0.000 1.929 449 C HN 0.582 nan 8.230 nan 0.000 0.509 450 L N 0.852 121.964 121.223 -0.186 0.000 2.056 450 L HA -0.080 4.351 4.340 0.152 0.000 0.207 450 L C 2.153 178.976 176.870 -0.078 0.000 1.078 450 L CA 1.986 56.767 54.840 -0.099 0.000 0.749 450 L CB -1.530 40.512 42.059 -0.029 0.000 0.901 450 L HN 0.313 nan 8.230 nan 0.000 0.433 451 D N -0.155 120.185 120.400 -0.101 0.000 2.117 451 D HA -0.181 4.551 4.640 0.152 0.000 0.197 451 D C 2.186 178.386 176.300 -0.166 0.000 0.987 451 D CA 0.762 54.730 54.000 -0.053 0.000 0.829 451 D CB -0.128 40.709 40.800 0.061 0.000 0.961 451 D HN 0.099 nan 8.370 nan 0.000 0.460 452 L N 0.512 121.547 121.223 -0.312 0.000 2.012 452 L HA -0.128 4.303 4.340 0.152 0.000 0.210 452 L C 2.126 178.847 176.870 -0.248 0.000 1.073 452 L CA 1.424 56.061 54.840 -0.339 0.000 0.748 452 L CB -0.582 41.193 42.059 -0.475 0.000 0.891 452 L HN 0.036 nan 8.230 nan 0.000 0.431 453 L N -0.797 120.271 121.223 -0.258 0.000 2.083 453 L HA -0.252 4.179 4.340 0.152 0.000 0.209 453 L C 2.584 179.315 176.870 -0.231 0.000 1.083 453 L CA 1.502 56.135 54.840 -0.345 0.000 0.752 453 L CB -0.454 41.261 42.059 -0.573 0.000 0.899 453 L HN 0.268 nan 8.230 nan 0.000 0.433 454 K N -0.585 119.775 120.400 -0.067 0.000 2.057 454 K HA -0.163 4.249 4.320 0.152 0.000 0.207 454 K C 2.039 178.602 176.600 -0.063 0.000 1.049 454 K CA 1.115 57.410 56.287 0.013 0.000 0.931 454 K CB -0.057 32.467 32.500 0.041 0.000 0.714 454 K HN 0.285 nan 8.250 nan 0.000 0.440 455 E N 1.016 121.162 120.200 -0.089 0.000 2.047 455 E HA -0.129 4.312 4.350 0.152 0.000 0.191 455 E C 2.218 178.754 176.600 -0.107 0.000 0.987 455 E CA 0.936 57.285 56.400 -0.085 0.000 0.799 455 E CB -0.209 29.443 29.700 -0.080 0.000 0.752 455 E HN 0.278 nan 8.360 nan 0.000 0.449 456 L N 1.552 122.697 121.223 -0.131 0.000 2.046 456 L HA -0.184 4.248 4.340 0.152 0.000 0.208 456 L C 2.760 179.482 176.870 -0.247 0.000 1.077 456 L CA 1.566 56.343 54.840 -0.104 0.000 0.747 456 L CB -0.641 41.395 42.059 -0.038 0.000 0.896 456 L HN 0.142 nan 8.230 nan 0.000 0.432 457 S N -0.554 114.842 115.700 -0.508 0.000 2.382 457 S HA -0.180 4.382 4.470 0.152 0.000 0.228 457 S C 1.752 176.052 174.600 -0.499 0.000 1.027 457 S CA 1.430 59.008 58.200 -1.036 0.000 0.991 457 S CB -0.559 62.153 63.200 -0.814 0.000 0.823 457 S HN 0.354 nan 8.310 nan 0.000 0.469 458 N N 1.815 120.369 118.700 -0.244 0.000 2.104 458 N HA 0.093 4.924 4.740 0.152 0.000 0.190 458 N C 1.584 177.041 175.510 -0.088 0.000 1.024 458 N CA 1.662 54.635 53.050 -0.128 0.000 0.853 458 N CB -0.500 37.942 38.487 -0.075 0.000 1.008 458 N HN 0.517 nan 8.380 nan 0.000 0.424 459 I N -0.626 119.898 120.570 -0.077 0.000 2.353 459 I HA -0.164 4.098 4.170 0.152 0.000 0.248 459 I C 1.239 177.369 176.117 0.021 0.000 1.119 459 I CA 0.716 62.006 61.300 -0.016 0.000 1.417 459 I CB 0.051 38.053 38.000 0.003 0.000 1.078 459 I HN 0.075 nan 8.210 nan 0.000 0.421 460 L N 0.007 121.248 121.223 0.030 0.000 2.477 460 L HA 0.261 4.692 4.340 0.152 0.000 0.220 460 L C 1.289 178.278 176.870 0.199 0.000 1.106 460 L CA 0.731 55.681 54.840 0.183 0.000 0.851 460 L CB -0.167 42.161 42.059 0.450 0.000 0.994 460 L HN 0.335 nan 8.230 nan 0.000 0.462 461 G N -0.009 108.818 108.800 0.045 0.000 2.303 461 G HA2 -0.262 3.789 3.960 0.152 0.000 0.260 461 G HA3 -0.262 3.789 3.960 0.152 0.000 0.260 461 G C -0.047 174.959 174.900 0.176 0.000 1.106 461 G CA 0.204 45.347 45.100 0.072 0.000 0.900 461 G HN 0.278 nan 8.290 nan 0.000 0.495 462 F N -1.257 118.748 119.950 0.092 0.000 2.613 462 F HA 0.866 5.484 4.527 0.152 0.000 0.314 462 F C -0.006 175.862 175.800 0.113 0.000 1.075 462 F CA -1.985 56.071 58.000 0.093 0.000 0.945 462 F CB 1.168 40.217 39.000 0.081 0.000 1.310 462 F HN 0.311 nan 8.300 nan 0.000 0.467 463 I N 0.629 121.384 120.570 0.309 0.000 2.947 463 I HA 0.845 5.107 4.170 0.152 0.000 0.314 463 I C -1.542 174.789 176.117 0.357 0.000 1.028 463 I CA -1.310 60.087 61.300 0.161 0.000 1.077 463 I CB 2.167 40.147 38.000 -0.032 0.000 1.274 463 I HN 0.866 nan 8.210 nan 0.000 0.485 464 Y N -0.568 119.839 120.300 0.179 0.000 2.625 464 Y HA 0.680 5.324 4.550 0.156 0.000 0.338 464 Y C -1.854 174.090 175.900 0.073 0.000 1.123 464 Y CA -1.398 56.785 58.100 0.139 0.000 1.046 464 Y CB 1.030 39.615 38.460 0.210 0.000 1.299 464 Y HN 0.396 nan 8.280 nan 0.000 0.464 465 D N 1.606 122.121 120.400 0.191 0.000 2.481 465 D HA 0.400 5.131 4.640 0.152 0.000 0.246 465 D C -1.006 175.386 176.300 0.153 0.000 1.109 465 D CA -0.371 53.702 54.000 0.122 0.000 0.845 465 D CB 2.601 43.440 40.800 0.065 0.000 1.160 465 D HN 0.480 nan 8.370 nan 0.000 0.534 466 V N 3.979 124.002 119.914 0.182 0.000 2.455 466 V HA 0.189 4.401 4.120 0.152 0.000 0.273 466 V C 0.322 176.431 176.094 0.026 0.000 1.045 466 V CA -0.121 62.225 62.300 0.076 0.000 0.976 466 V CB 0.630 32.485 31.823 0.052 0.000 0.993 466 V HN 0.226 nan 8.190 nan 0.000 0.475 467 K N 5.797 126.162 120.400 -0.058 0.000 2.502 467 K HA 0.499 4.911 4.320 0.152 0.000 0.254 467 K C -0.761 175.768 176.600 -0.119 0.000 0.947 467 K CA -0.592 55.672 56.287 -0.038 0.000 0.834 467 K CB 2.307 34.798 32.500 -0.014 0.000 1.112 467 K HN 0.499 nan 8.250 nan 0.000 0.427 468 L N 2.078 123.233 121.223 -0.114 0.000 2.499 468 L HA 0.071 4.502 4.340 0.152 0.000 0.273 468 L C 0.900 177.714 176.870 -0.093 0.000 1.195 468 L CA -0.402 54.349 54.840 -0.147 0.000 0.882 468 L CB 0.598 42.611 42.059 -0.078 0.000 1.133 468 L HN 0.272 nan 8.230 nan 0.000 0.483 469 V N 7.256 127.093 119.914 -0.127 0.000 2.509 469 V HA -0.010 4.201 4.120 0.152 0.000 0.297 469 V C -1.144 174.919 176.094 -0.052 0.000 1.014 469 V CA -0.775 61.468 62.300 -0.095 0.000 1.127 469 V CB 1.113 32.859 31.823 -0.128 0.000 0.925 469 V HN 0.668 nan 8.190 nan 0.000 0.480 470 P HA -0.147 nan 4.420 nan 0.000 0.216 470 P C 0.976 178.277 177.300 0.003 0.000 1.153 470 P CA 1.666 64.765 63.100 -0.002 0.000 0.858 470 P CB 0.051 31.754 31.700 0.005 0.000 0.789 471 D N -1.820 118.580 120.400 0.001 0.000 2.349 471 D HA 0.059 4.790 4.640 0.152 0.000 0.224 471 D C 1.298 177.603 176.300 0.010 0.000 1.029 471 D CA 0.679 54.687 54.000 0.013 0.000 0.879 471 D CB -1.126 39.690 40.800 0.025 0.000 0.906 471 D HN 0.202 nan 8.370 nan 0.000 0.528 472 G N 0.198 108.988 108.800 -0.016 0.000 2.179 472 G HA2 -0.323 3.728 3.960 0.152 0.000 0.257 472 G HA3 -0.323 3.728 3.960 0.152 0.000 0.257 472 G C -0.010 174.875 174.900 -0.025 0.000 1.010 472 G CA 0.490 45.573 45.100 -0.029 0.000 0.736 472 G HN 0.516 nan 8.290 nan 0.000 0.513 473 K N -1.666 118.719 120.400 -0.025 0.000 2.267 473 K HA 0.611 5.023 4.320 0.152 0.000 0.246 473 K C 0.602 177.194 176.600 -0.012 0.000 0.954 473 K CA -1.099 55.215 56.287 0.043 0.000 0.824 473 K CB 1.296 33.854 32.500 0.097 0.000 1.167 473 K HN 0.013 nan 8.250 nan 0.000 0.431 474 Y N 0.665 120.995 120.300 0.049 0.000 2.176 474 Y HA 0.058 4.698 4.550 0.151 0.000 0.291 474 Y C 1.138 177.096 175.900 0.096 0.000 1.122 474 Y CA 1.179 59.309 58.100 0.050 0.000 1.128 474 Y CB 0.507 38.999 38.460 0.053 0.000 1.005 474 Y HN 0.788 nan 8.280 nan 0.000 0.509 475 G N -0.711 108.282 108.800 0.322 0.000 2.350 475 G HA2 0.459 4.511 3.960 0.152 0.000 0.274 475 G HA3 0.459 4.511 3.960 0.152 0.000 0.274 475 G C -1.720 173.443 174.900 0.437 0.000 1.621 475 G CA -0.542 44.772 45.100 0.357 0.000 0.935 475 G HN 0.453 nan 8.290 nan 0.000 0.694 476 A N 2.029 125.026 122.820 0.295 0.000 2.566 476 A HA 0.967 5.378 4.320 0.152 0.000 0.292 476 A C -0.297 177.024 177.584 -0.438 0.000 1.112 476 A CA -0.318 51.707 52.037 -0.021 0.000 0.707 476 A CB 1.688 20.684 19.000 -0.005 0.000 1.302 476 A HN 1.646 nan 8.150 nan 0.000 0.409 477 Q N 1.005 120.246 119.800 -0.931 0.000 2.282 477 Q HA 0.525 4.956 4.340 0.152 0.000 0.260 477 Q C -0.323 175.415 176.000 -0.436 0.000 0.964 477 Q CA -0.906 54.315 55.803 -0.969 0.000 0.880 477 Q CB 1.332 29.154 28.738 -1.526 0.000 1.286 477 Q HN 0.779 nan 8.270 nan 0.000 0.445 478 N N 1.642 120.176 118.700 -0.277 0.000 2.366 478 N HA 0.082 4.914 4.740 0.152 0.000 0.277 478 N C 0.637 176.077 175.510 -0.117 0.000 1.275 478 N CA 0.472 53.440 53.050 -0.136 0.000 0.964 478 N CB -0.503 37.941 38.487 -0.072 0.000 1.167 478 N HN 0.731 nan 8.380 nan 0.000 0.568 479 D N -0.815 119.551 120.400 -0.056 0.000 2.182 479 D HA -0.159 4.572 4.640 0.152 0.000 0.201 479 D C 1.390 177.666 176.300 -0.040 0.000 0.986 479 D CA 1.598 55.577 54.000 -0.036 0.000 0.847 479 D CB -0.570 40.225 40.800 -0.008 0.000 0.942 479 D HN 0.654 nan 8.370 nan 0.000 0.467 480 K N -1.310 119.066 120.400 -0.040 0.000 2.486 480 K HA 0.305 4.717 4.320 0.152 0.000 0.194 480 K C 1.645 178.221 176.600 -0.040 0.000 1.033 480 K CA 0.491 56.761 56.287 -0.029 0.000 1.004 480 K CB 0.401 32.892 32.500 -0.015 0.000 0.798 480 K HN 0.462 nan 8.250 nan 0.000 0.495 481 G N 1.952 110.698 108.800 -0.090 0.000 2.141 481 G HA2 -0.268 3.784 3.960 0.152 0.000 0.242 481 G HA3 -0.268 3.784 3.960 0.152 0.000 0.242 481 G C -0.503 174.319 174.900 -0.129 0.000 0.982 481 G CA -0.094 44.934 45.100 -0.120 0.000 0.662 481 G HN 0.393 nan 8.290 nan 0.000 0.527 482 E N -0.712 119.422 120.200 -0.111 0.000 2.283 482 E HA 0.467 4.909 4.350 0.152 0.000 0.278 482 E C -0.055 176.484 176.600 -0.102 0.000 1.027 482 E CA -0.722 55.664 56.400 -0.023 0.000 0.843 482 E CB 0.767 30.473 29.700 0.010 0.000 1.062 482 E HN 0.382 nan 8.360 nan 0.000 0.401 483 W N 2.377 123.684 121.300 0.012 0.000 2.332 483 W HA 0.204 4.944 4.660 0.132 0.000 0.351 483 W C 0.560 177.087 176.519 0.014 0.000 1.195 483 W CA -0.196 57.157 57.345 0.013 0.000 1.334 483 W CB 0.700 30.162 29.460 0.003 0.000 1.206 483 W HN 0.575 nan 8.180 nan 0.000 0.637 484 N N -0.016 118.864 118.700 0.301 0.000 3.167 484 N HA 0.764 5.596 4.740 0.152 0.000 0.323 484 N C 0.360 175.978 175.510 0.180 0.000 1.478 484 N CA -0.107 53.052 53.050 0.182 0.000 0.753 484 N CB 0.076 38.632 38.487 0.114 0.000 1.721 484 N HN 0.741 nan 8.380 nan 0.000 0.618 485 G N -0.335 108.528 108.800 0.104 0.000 2.575 485 G HA2 -0.325 3.726 3.960 0.152 0.000 0.267 485 G HA3 -0.325 3.726 3.960 0.152 0.000 0.267 485 G C 0.678 175.587 174.900 0.015 0.000 1.264 485 G CA 0.639 45.775 45.100 0.060 0.000 0.935 485 G HN 0.681 nan 8.290 nan 0.000 0.568 486 M N -0.478 119.106 119.600 -0.027 0.000 2.213 486 M HA -0.096 4.476 4.480 0.152 0.000 0.263 486 M C 2.775 179.020 176.300 -0.091 0.000 1.062 486 M CA 1.908 57.161 55.300 -0.079 0.000 1.105 486 M CB -0.495 32.035 32.600 -0.116 0.000 1.385 486 M HN 0.377 nan 8.290 nan 0.000 0.417 487 V N 0.652 120.530 119.914 -0.059 0.000 2.295 487 V HA -0.308 3.904 4.120 0.152 0.000 0.246 487 V C 2.342 178.329 176.094 -0.178 0.000 1.049 487 V CA 2.022 64.208 62.300 -0.190 0.000 1.024 487 V CB -0.822 30.850 31.823 -0.251 0.000 0.648 487 V HN 0.492 nan 8.190 nan 0.000 0.447 488 K N -0.176 120.215 120.400 -0.016 0.000 2.063 488 K HA -0.226 4.186 4.320 0.152 0.000 0.208 488 K C 2.160 178.738 176.600 -0.036 0.000 1.048 488 K CA 1.577 57.875 56.287 0.019 0.000 0.928 488 K CB -0.109 32.453 32.500 0.103 0.000 0.713 488 K HN 0.405 nan 8.250 nan 0.000 0.442 489 E N 0.951 121.119 120.200 -0.053 0.000 2.118 489 E HA -0.195 4.246 4.350 0.152 0.000 0.195 489 E C 2.114 178.644 176.600 -0.116 0.000 0.992 489 E CA 1.049 57.407 56.400 -0.070 0.000 0.804 489 E CB -0.194 29.458 29.700 -0.080 0.000 0.741 489 E HN 0.403 nan 8.360 nan 0.000 0.458 490 L N 0.220 121.338 121.223 -0.175 0.000 2.044 490 L HA -0.108 4.323 4.340 0.152 0.000 0.205 490 L C 2.601 179.310 176.870 -0.268 0.000 1.075 490 L CA 0.779 55.465 54.840 -0.258 0.000 0.747 490 L CB -0.413 41.461 42.059 -0.307 0.000 0.903 490 L HN 0.065 nan 8.230 nan 0.000 0.435 491 I N 0.163 120.609 120.570 -0.208 0.000 2.208 491 I HA -0.305 3.957 4.170 0.152 0.000 0.245 491 I C 1.369 177.499 176.117 0.022 0.000 1.097 491 I CA 1.300 62.523 61.300 -0.130 0.000 1.363 491 I CB -0.314 37.604 38.000 -0.137 0.000 1.051 491 I HN 0.266 nan 8.210 nan 0.000 0.413 492 D N -0.513 119.898 120.400 0.018 0.000 2.328 492 D HA -0.014 4.717 4.640 0.152 0.000 0.226 492 D C 0.290 176.682 176.300 0.152 0.000 1.066 492 D CA 0.314 54.364 54.000 0.082 0.000 0.861 492 D CB -0.301 40.524 40.800 0.041 0.000 0.912 492 D HN 0.319 nan 8.370 nan 0.000 0.521 493 H N -0.135 118.900 119.070 -0.057 0.000 2.713 493 H HA -0.164 4.485 4.556 0.154 0.000 0.311 493 H C 0.906 176.206 175.328 -0.047 0.000 1.175 493 H CA 0.229 56.244 56.048 -0.054 0.000 1.143 493 H CB -0.403 29.334 29.762 -0.041 0.000 1.434 493 H HN 0.193 nan 8.280 nan 0.000 0.418 494 R N -0.391 120.115 120.500 0.010 0.000 2.210 494 R HA 0.354 4.785 4.340 0.152 0.000 0.203 494 R C 1.089 177.365 176.300 -0.041 0.000 1.010 494 R CA 0.933 57.029 56.100 -0.008 0.000 1.008 494 R CB 0.755 31.046 30.300 -0.015 0.000 0.923 494 R HN 0.334 nan 8.270 nan 0.000 0.469 495 A N 0.248 123.018 122.820 -0.084 0.000 2.498 495 A HA 0.433 4.845 4.320 0.152 0.000 0.298 495 A C -0.225 177.262 177.584 -0.161 0.000 1.075 495 A CA -0.725 51.244 52.037 -0.114 0.000 0.714 495 A CB 1.600 20.524 19.000 -0.127 0.000 1.299 495 A HN -0.079 nan 8.150 nan 0.000 0.407 496 D N -0.290 120.000 120.400 -0.184 0.000 2.183 496 D HA 0.147 4.879 4.640 0.152 0.000 0.205 496 D C -0.262 175.877 176.300 -0.269 0.000 0.962 496 D CA 1.500 55.355 54.000 -0.243 0.000 0.849 496 D CB 0.153 40.742 40.800 -0.351 0.000 0.978 496 D HN 0.335 nan 8.370 nan 0.000 0.488 497 L N -0.511 120.560 121.223 -0.253 0.000 2.434 497 L HA 0.545 4.976 4.340 0.152 0.000 0.260 497 L C -0.717 176.044 176.870 -0.182 0.000 0.983 497 L CA -1.097 53.609 54.840 -0.222 0.000 0.820 497 L CB 2.088 44.001 42.059 -0.242 0.000 1.361 497 L HN -0.256 nan 8.230 nan 0.000 0.410 498 A N 1.676 124.402 122.820 -0.156 0.000 2.273 498 A HA 0.816 5.227 4.320 0.152 0.000 0.315 498 A C -0.924 176.614 177.584 -0.078 0.000 1.256 498 A CA -0.543 51.416 52.037 -0.130 0.000 0.851 498 A CB 0.878 19.800 19.000 -0.130 0.000 1.172 498 A HN 0.436 nan 8.150 nan 0.000 0.508 499 V N 2.139 121.990 119.914 -0.105 0.000 2.326 499 V HA 0.780 4.991 4.120 0.152 0.000 0.281 499 V C 0.281 176.320 176.094 -0.092 0.000 1.015 499 V CA 0.426 62.676 62.300 -0.083 0.000 0.823 499 V CB 0.386 32.115 31.823 -0.157 0.000 1.009 499 V HN 1.446 nan 8.190 nan 0.000 0.436 500 A N 6.399 129.211 122.820 -0.014 0.000 2.540 500 A HA 0.837 5.249 4.320 0.152 0.000 0.291 500 A C -3.090 174.419 177.584 -0.126 0.000 1.083 500 A CA -1.029 50.954 52.037 -0.091 0.000 0.650 500 A CB 1.577 20.494 19.000 -0.139 0.000 1.292 500 A HN 0.436 nan 8.150 nan 0.000 0.435 501 P HA 0.292 nan 4.420 nan 0.000 0.241 501 P C -0.852 175.996 177.300 -0.753 0.000 1.760 501 P CA 0.272 62.584 63.100 -1.313 0.000 1.081 501 P CB -0.355 30.219 31.700 -1.876 0.000 1.975 502 L N 2.828 123.901 121.223 -0.249 0.000 2.262 502 L HA 0.339 4.771 4.340 0.152 0.000 0.288 502 L C 0.019 177.015 176.870 0.209 0.000 1.035 502 L CA 0.001 54.918 54.840 0.127 0.000 0.820 502 L CB 0.892 43.099 42.059 0.248 0.000 1.204 502 L HN -0.021 nan 8.230 nan 0.000 0.424 503 T N 6.381 121.049 114.554 0.191 0.000 2.834 503 T HA 0.324 4.765 4.350 0.152 0.000 0.298 503 T C 0.515 175.099 174.700 -0.194 0.000 0.966 503 T CA 0.098 62.244 62.100 0.076 0.000 1.141 503 T CB -0.038 68.862 68.868 0.052 0.000 0.905 503 T HN 0.399 nan 8.240 nan 0.000 0.535 504 I N 4.695 124.944 120.570 -0.534 0.000 2.421 504 I HA 0.204 4.465 4.170 0.152 0.000 0.291 504 I C 1.119 176.982 176.117 -0.423 0.000 1.089 504 I CA -0.090 60.602 61.300 -1.013 0.000 1.354 504 I CB 0.007 37.477 38.000 -0.882 0.000 1.413 504 I HN 0.689 nan 8.210 nan 0.000 0.513 505 T N 1.827 116.247 114.554 -0.224 0.000 2.906 505 T HA 0.251 4.693 4.350 0.152 0.000 0.295 505 T C 0.634 175.405 174.700 0.118 0.000 1.075 505 T CA -0.696 61.412 62.100 0.014 0.000 1.005 505 T CB 1.385 70.318 68.868 0.108 0.000 1.136 505 T HN 0.507 nan 8.240 nan 0.000 0.498 506 Y N 2.799 123.116 120.300 0.029 0.000 2.114 506 Y HA -0.171 4.365 4.550 -0.023 0.000 0.282 506 Y C 2.264 178.226 175.900 0.104 0.000 1.165 506 Y CA 2.642 60.773 58.100 0.052 0.000 1.148 506 Y CB -0.762 37.715 38.460 0.027 0.000 0.972 506 Y HN 0.521 nan 8.280 nan 0.000 0.504 507 V N -0.724 119.263 119.914 0.122 0.000 2.407 507 V HA -0.216 3.995 4.120 0.152 0.000 0.248 507 V C 2.239 178.418 176.094 0.141 0.000 1.055 507 V CA 2.091 64.447 62.300 0.093 0.000 1.049 507 V CB -0.878 31.119 31.823 0.290 0.000 0.662 507 V HN 0.349 nan 8.190 nan 0.000 0.455 508 R N 0.318 120.918 120.500 0.168 0.000 2.090 508 R HA -0.066 4.365 4.340 0.152 0.000 0.228 508 R C 2.406 178.707 176.300 0.000 0.000 1.110 508 R CA 1.451 57.558 56.100 0.013 0.000 0.973 508 R CB -0.369 30.070 30.300 0.231 0.000 0.869 508 R HN 0.581 nan 8.270 nan 0.000 0.440 509 E N 1.373 121.661 120.200 0.146 0.000 2.265 509 E HA -0.154 4.287 4.350 0.152 0.000 0.196 509 E C 1.221 177.792 176.600 -0.048 0.000 0.996 509 E CA 1.357 57.832 56.400 0.126 0.000 0.832 509 E CB 0.112 29.901 29.700 0.148 0.000 0.756 509 E HN 0.151 nan 8.360 nan 0.000 0.491 510 K N -0.554 119.764 120.400 -0.136 0.000 2.288 510 K HA -0.046 4.365 4.320 0.152 0.000 0.201 510 K C 1.719 178.244 176.600 -0.124 0.000 1.048 510 K CA 1.265 57.464 56.287 -0.148 0.000 0.956 510 K CB 0.321 32.696 32.500 -0.208 0.000 0.746 510 K HN 0.244 nan 8.250 nan 0.000 0.461 511 V N -1.841 117.960 119.914 -0.189 0.000 3.612 511 V HA 0.267 4.478 4.120 0.152 0.000 0.268 511 V C 0.645 176.554 176.094 -0.308 0.000 1.365 511 V CA -0.381 61.766 62.300 -0.254 0.000 1.044 511 V CB -0.355 31.233 31.823 -0.393 0.000 0.820 511 V HN 0.154 nan 8.190 nan 0.000 0.444 512 I N -2.907 117.462 120.570 -0.335 0.000 3.239 512 I HA 0.751 5.013 4.170 0.152 0.000 0.314 512 I C -1.604 174.336 176.117 -0.296 0.000 1.126 512 I CA -0.808 60.269 61.300 -0.371 0.000 0.973 512 I CB 2.223 39.889 38.000 -0.556 0.000 1.252 512 I HN -0.234 nan 8.210 nan 0.000 0.463 513 D N 2.517 122.752 120.400 -0.276 0.000 2.392 513 D HA 0.449 5.181 4.640 0.152 0.000 0.228 513 D C -1.082 175.115 176.300 -0.173 0.000 1.074 513 D CA 0.170 54.081 54.000 -0.149 0.000 0.838 513 D CB 1.187 41.938 40.800 -0.083 0.000 1.067 513 D HN 0.259 nan 8.370 nan 0.000 0.511 514 F N 1.126 121.054 119.950 -0.038 0.000 2.384 514 F HA 0.175 4.808 4.527 0.175 0.000 0.338 514 F C 1.634 177.443 175.800 0.015 0.000 1.103 514 F CA -0.636 57.357 58.000 -0.011 0.000 1.157 514 F CB 0.946 39.940 39.000 -0.011 0.000 1.167 514 F HN 0.131 nan 8.300 nan 0.000 0.529 515 S N 2.866 118.727 115.700 0.268 0.000 2.606 515 S HA 0.214 4.775 4.470 0.152 0.000 0.257 515 S C 0.053 174.758 174.600 0.176 0.000 1.327 515 S CA -1.013 57.306 58.200 0.198 0.000 0.984 515 S CB 0.423 63.749 63.200 0.209 0.000 0.941 515 S HN 0.478 nan 8.310 nan 0.000 0.576 516 K N 1.650 122.127 120.400 0.128 0.000 2.336 516 K HA 0.198 4.610 4.320 0.152 0.000 0.262 516 K C -2.276 174.378 176.600 0.090 0.000 0.992 516 K CA -1.251 55.086 56.287 0.084 0.000 0.927 516 K CB -0.309 32.236 32.500 0.074 0.000 0.956 516 K HN 0.555 nan 8.250 nan 0.000 0.495 517 P HA 0.012 nan 4.420 nan 0.000 0.271 517 P C -0.109 177.221 177.300 0.049 0.000 1.218 517 P CA 0.051 63.108 63.100 -0.071 0.000 0.780 517 P CB 0.173 31.780 31.700 -0.155 0.000 0.901 518 F N 0.160 120.178 119.950 0.113 0.000 2.704 518 F HA 0.546 5.173 4.527 0.166 0.000 0.304 518 F C 0.522 176.413 175.800 0.152 0.000 1.094 518 F CA -0.424 57.670 58.000 0.157 0.000 1.275 518 F CB 0.402 39.542 39.000 0.232 0.000 1.073 518 F HN 0.103 nan 8.300 nan 0.000 0.586 519 M N 1.353 120.870 119.600 -0.139 0.000 2.490 519 M HA 0.387 4.958 4.480 0.152 0.000 0.286 519 M C -1.514 174.586 176.300 -0.334 0.000 1.185 519 M CA -0.393 54.832 55.300 -0.126 0.000 0.912 519 M CB 2.306 34.908 32.600 0.004 0.000 1.744 519 M HN 0.149 nan 8.290 nan 0.000 0.494 520 T N 2.432 116.813 114.554 -0.289 0.000 2.924 520 T HA 0.925 5.367 4.350 0.152 0.000 0.291 520 T C -0.851 173.637 174.700 -0.354 0.000 1.045 520 T CA -0.754 61.143 62.100 -0.339 0.000 1.015 520 T CB 1.784 70.521 68.868 -0.218 0.000 1.103 520 T HN 0.826 nan 8.240 nan 0.000 0.496 521 L N -2.060 118.944 121.223 -0.365 0.000 2.999 521 L HA 0.974 5.405 4.340 0.152 0.000 0.274 521 L C -0.675 176.042 176.870 -0.255 0.000 1.044 521 L CA -0.868 53.791 54.840 -0.302 0.000 0.943 521 L CB 1.055 42.882 42.059 -0.387 0.000 1.522 521 L HN 1.190 nan 8.230 nan 0.000 0.400 522 G N -0.002 108.679 108.800 -0.198 0.000 2.690 522 G HA2 0.647 4.699 3.960 0.152 0.000 0.293 522 G HA3 0.647 4.699 3.960 0.152 0.000 0.293 522 G C -1.172 173.611 174.900 -0.196 0.000 1.399 522 G CA -0.825 44.149 45.100 -0.210 0.000 0.890 522 G HN 0.633 nan 8.290 nan 0.000 0.485 523 I N 1.257 121.658 120.570 -0.282 0.000 2.648 523 I HA 0.349 4.611 4.170 0.152 0.000 0.284 523 I C 0.866 176.876 176.117 -0.178 0.000 1.153 523 I CA 0.609 61.756 61.300 -0.255 0.000 1.426 523 I CB 1.353 39.077 38.000 -0.461 0.000 1.381 523 I HN 0.446 nan 8.210 nan 0.000 0.571 524 S N 5.719 121.368 115.700 -0.085 0.000 2.880 524 S HA 0.693 5.254 4.470 0.152 0.000 0.308 524 S C -0.931 173.666 174.600 -0.006 0.000 1.195 524 S CA -0.669 57.504 58.200 -0.044 0.000 0.866 524 S CB 1.144 64.330 63.200 -0.023 0.000 1.254 524 S HN 0.381 nan 8.310 nan 0.000 0.571 525 I N 2.094 122.669 120.570 0.007 0.000 2.433 525 I HA 0.500 4.762 4.170 0.152 0.000 0.292 525 I C -1.115 175.036 176.117 0.057 0.000 1.001 525 I CA -0.676 60.632 61.300 0.015 0.000 1.119 525 I CB 1.806 39.795 38.000 -0.017 0.000 1.289 525 I HN 0.412 nan 8.210 nan 0.000 0.438 526 L N 7.739 129.013 121.223 0.086 0.000 2.296 526 L HA 0.562 4.993 4.340 0.152 0.000 0.286 526 L C -1.329 175.670 176.870 0.215 0.000 1.023 526 L CA 0.019 54.936 54.840 0.128 0.000 0.812 526 L CB 0.872 43.008 42.059 0.128 0.000 1.223 526 L HN 0.496 nan 8.230 nan 0.000 0.421 527 Y N 3.686 124.006 120.300 0.033 0.000 2.728 527 Y HA 0.579 5.221 4.550 0.152 0.000 0.330 527 Y C -0.317 175.608 175.900 0.043 0.000 1.234 527 Y CA -1.270 56.853 58.100 0.038 0.000 1.070 527 Y CB 1.392 39.863 38.460 0.018 0.000 1.300 527 Y HN 0.583 nan 8.280 nan 0.000 0.467 528 R N 1.684 121.646 120.500 -0.897 0.000 2.652 528 R HA 0.330 4.761 4.340 0.152 0.000 0.271 528 R C -0.542 175.616 176.300 -0.237 0.000 1.129 528 R CA -0.658 55.115 56.100 -0.545 0.000 1.200 528 R CB 0.517 30.433 30.300 -0.640 0.000 1.146 528 R HN 0.545 nan 8.270 nan 0.000 0.581 653 I N 1.696 122.268 120.570 0.003 0.000 2.587 653 I HA 0.050 4.312 4.170 0.152 0.000 0.284 653 I C 0.890 177.004 176.117 -0.005 0.000 1.134 653 I CA 0.693 61.980 61.300 -0.022 0.000 1.410 653 I CB 0.691 38.652 38.000 -0.066 0.000 1.392 653 I HN -0.038 nan 8.210 nan 0.000 0.545 654 D N 3.250 123.644 120.400 -0.010 0.000 2.520 654 D HA 0.111 4.843 4.640 0.152 0.000 0.223 654 D C -0.138 176.160 176.300 -0.002 0.000 1.186 654 D CA 0.155 54.155 54.000 0.000 0.000 0.821 654 D CB 0.656 41.457 40.800 0.003 0.000 1.072 654 D HN 0.612 nan 8.370 nan 0.000 0.518 655 S N -1.954 113.738 115.700 -0.014 0.000 2.615 655 S HA 0.594 5.156 4.470 0.152 0.000 0.268 655 S C 0.915 175.504 174.600 -0.018 0.000 1.146 655 S CA -0.289 57.909 58.200 -0.003 0.000 0.818 655 S CB 0.809 64.012 63.200 0.005 0.000 1.111 655 S HN -0.080 nan 8.310 nan 0.000 0.465 656 A N 0.923 123.758 122.820 0.025 0.000 1.902 656 A HA -0.046 4.365 4.320 0.152 0.000 0.217 656 A C 1.619 179.206 177.584 0.005 0.000 1.181 656 A CA 2.183 54.243 52.037 0.038 0.000 0.623 656 A CB -1.335 17.814 19.000 0.249 0.000 0.818 656 A HN 0.837 nan 8.150 nan 0.000 0.443 657 D N 0.413 120.823 120.400 0.018 0.000 2.116 657 D HA -0.150 4.581 4.640 0.152 0.000 0.193 657 D C 1.412 177.686 176.300 -0.044 0.000 0.998 657 D CA 1.617 55.605 54.000 -0.019 0.000 0.836 657 D CB -0.404 40.383 40.800 -0.022 0.000 0.951 657 D HN 0.409 nan 8.370 nan 0.000 0.449 658 D N -0.127 120.245 120.400 -0.047 0.000 2.117 658 D HA -0.116 4.616 4.640 0.152 0.000 0.197 658 D C 2.154 178.398 176.300 -0.093 0.000 0.987 658 D CA 0.280 54.245 54.000 -0.058 0.000 0.829 658 D CB -0.408 40.363 40.800 -0.047 0.000 0.961 658 D HN 0.127 nan 8.370 nan 0.000 0.460 659 L N 0.857 121.997 121.223 -0.137 0.000 2.046 659 L HA -0.087 4.344 4.340 0.152 0.000 0.208 659 L C 2.069 178.792 176.870 -0.245 0.000 1.077 659 L CA 1.779 56.481 54.840 -0.228 0.000 0.747 659 L CB -0.661 41.192 42.059 -0.343 0.000 0.896 659 L HN -0.018 nan 8.230 nan 0.000 0.432 660 A N -1.102 121.586 122.820 -0.219 0.000 1.968 660 A HA -0.182 4.230 4.320 0.152 0.000 0.217 660 A C 2.435 179.979 177.584 -0.067 0.000 1.169 660 A CA 1.601 53.557 52.037 -0.135 0.000 0.638 660 A CB -0.486 18.479 19.000 -0.059 0.000 0.812 660 A HN 0.475 nan 8.150 nan 0.000 0.446 661 K N -0.006 120.354 120.400 -0.067 0.000 2.062 661 K HA -0.113 4.298 4.320 0.152 0.000 0.205 661 K C 0.923 177.490 176.600 -0.055 0.000 1.051 661 K CA 1.009 57.267 56.287 -0.048 0.000 0.941 661 K CB -0.162 32.314 32.500 -0.040 0.000 0.719 661 K HN 0.712 nan 8.250 nan 0.000 0.440 662 Q N 0.039 119.799 119.800 -0.067 0.000 2.417 662 Q HA 0.027 4.459 4.340 0.152 0.000 0.241 662 Q C 0.150 176.102 176.000 -0.081 0.000 1.008 662 Q CA 0.502 56.267 55.803 -0.064 0.000 0.901 662 Q CB 0.897 29.596 28.738 -0.065 0.000 1.259 662 Q HN 0.128 nan 8.270 nan 0.000 0.489 663 T N -3.078 111.438 114.554 -0.063 0.000 3.231 663 T HA 0.348 4.789 4.350 0.152 0.000 0.292 663 T C 0.427 175.103 174.700 -0.040 0.000 1.001 663 T CA -0.462 61.599 62.100 -0.066 0.000 0.920 663 T CB 0.090 68.937 68.868 -0.036 0.000 1.140 663 T HN 0.579 nan 8.240 nan 0.000 0.525 664 K N 1.229 121.607 120.400 -0.038 0.000 2.168 664 K HA 0.372 4.783 4.320 0.152 0.000 0.201 664 K C 0.935 177.532 176.600 -0.005 0.000 1.049 664 K CA 0.458 56.739 56.287 -0.011 0.000 0.974 664 K CB 0.255 32.753 32.500 -0.003 0.000 0.792 664 K HN 0.595 nan 8.250 nan 0.000 0.463 665 I N 0.318 120.860 120.570 -0.047 0.000 2.493 665 I HA 0.251 4.512 4.170 0.152 0.000 0.298 665 I C -0.308 175.781 176.117 -0.046 0.000 0.998 665 I CA -0.922 60.349 61.300 -0.049 0.000 1.137 665 I CB 1.752 39.633 38.000 -0.198 0.000 1.310 665 I HN 0.076 nan 8.210 nan 0.000 0.445 666 E N 5.207 125.432 120.200 0.041 0.000 2.330 666 E HA 0.590 5.031 4.350 0.152 0.000 0.256 666 E C -1.443 175.139 176.600 -0.031 0.000 1.146 666 E CA -0.644 55.785 56.400 0.048 0.000 0.945 666 E CB 1.185 31.058 29.700 0.288 0.000 1.182 666 E HN 0.761 nan 8.360 nan 0.000 0.480 667 Y N -3.452 116.850 120.300 0.004 0.000 2.677 667 Y HA 0.720 5.361 4.550 0.152 0.000 0.334 667 Y C -0.347 175.447 175.900 -0.175 0.000 1.196 667 Y CA -0.714 57.131 58.100 -0.425 0.000 1.059 667 Y CB 1.289 39.546 38.460 -0.338 0.000 1.315 667 Y HN 0.860 nan 8.280 nan 0.000 0.455 668 G N -0.010 108.730 108.800 -0.100 0.000 2.494 668 G HA2 0.794 4.845 3.960 0.152 0.000 0.308 668 G HA3 0.794 4.845 3.960 0.152 0.000 0.308 668 G C -2.017 172.972 174.900 0.148 0.000 1.263 668 G CA -0.370 44.818 45.100 0.146 0.000 0.840 668 G HN 1.518 nan 8.290 nan 0.000 0.479 669 A N -1.439 121.513 122.820 0.221 0.000 2.593 669 A HA 0.786 5.198 4.320 0.152 0.000 0.290 669 A C -0.734 176.977 177.584 0.213 0.000 1.126 669 A CA -0.441 51.720 52.037 0.205 0.000 0.695 669 A CB 1.167 20.295 19.000 0.214 0.000 1.290 669 A HN 1.576 nan 8.150 nan 0.000 0.414 670 V N 1.732 121.753 119.914 0.177 0.000 2.585 670 V HA 0.134 4.345 4.120 0.152 0.000 0.296 670 V C 1.131 177.325 176.094 0.167 0.000 1.035 670 V CA 0.163 62.559 62.300 0.160 0.000 1.084 670 V CB 0.552 32.457 31.823 0.136 0.000 0.953 670 V HN 0.841 nan 8.190 nan 0.000 0.483 671 R N 3.924 124.520 120.500 0.159 0.000 2.489 671 R HA 0.066 4.498 4.340 0.152 0.000 0.287 671 R C 0.116 176.514 176.300 0.163 0.000 1.053 671 R CA 0.075 56.271 56.100 0.160 0.000 1.036 671 R CB -0.000 30.375 30.300 0.126 0.000 0.966 671 R HN 0.888 nan 8.270 nan 0.000 0.432 672 D N 1.189 121.686 120.400 0.162 0.000 2.907 672 D HA -0.135 4.597 4.640 0.152 0.000 0.226 672 D C -0.165 176.247 176.300 0.187 0.000 1.141 672 D CA 1.590 55.682 54.000 0.153 0.000 0.779 672 D CB -1.187 39.696 40.800 0.138 0.000 1.095 672 D HN 0.769 nan 8.370 nan 0.000 0.430 673 G N -0.921 107.974 108.800 0.157 0.000 2.820 673 G HA2 0.499 4.551 3.960 0.152 0.000 0.291 673 G HA3 0.499 4.551 3.960 0.152 0.000 0.291 673 G C 1.079 176.035 174.900 0.093 0.000 1.323 673 G CA 0.167 45.330 45.100 0.105 0.000 1.055 673 G HN 0.137 nan 8.290 nan 0.000 0.520 674 S N -1.339 114.391 115.700 0.049 0.000 2.423 674 S HA -0.105 4.457 4.470 0.152 0.000 0.231 674 S C 2.023 176.677 174.600 0.089 0.000 1.014 674 S CA 1.952 60.198 58.200 0.076 0.000 0.965 674 S CB -0.447 62.784 63.200 0.052 0.000 0.785 674 S HN 0.441 nan 8.310 nan 0.000 0.495 675 T N 2.597 117.198 114.554 0.078 0.000 2.737 675 T HA 0.010 4.452 4.350 0.152 0.000 0.265 675 T C 1.727 176.630 174.700 0.338 0.000 1.038 675 T CA 1.489 63.685 62.100 0.161 0.000 1.144 675 T CB -0.435 68.512 68.868 0.132 0.000 0.866 675 T HN 0.409 nan 8.240 nan 0.000 0.434 676 M N 1.013 120.775 119.600 0.269 0.000 2.082 676 M HA -0.191 4.380 4.480 0.152 0.000 0.258 676 M C 2.177 178.523 176.300 0.076 0.000 1.069 676 M CA 1.804 57.277 55.300 0.288 0.000 1.102 676 M CB -0.608 32.139 32.600 0.245 0.000 1.336 676 M HN 0.209 nan 8.290 nan 0.000 0.404 677 T N 0.428 114.998 114.554 0.026 0.000 2.788 677 T HA -0.174 4.267 4.350 0.152 0.000 0.268 677 T C 1.304 175.939 174.700 -0.108 0.000 1.044 677 T CA 1.569 63.612 62.100 -0.096 0.000 1.139 677 T CB -0.595 68.269 68.868 -0.006 0.000 0.867 677 T HN 0.526 nan 8.240 nan 0.000 0.454 678 F N 1.210 121.072 119.950 -0.148 0.000 2.095 678 F HA -0.127 4.478 4.527 0.131 0.000 0.298 678 F C 1.677 177.264 175.800 -0.355 0.000 1.104 678 F CA 1.342 59.181 58.000 -0.268 0.000 1.232 678 F CB -0.455 38.322 39.000 -0.371 0.000 0.987 678 F HN 0.098 nan 8.300 nan 0.000 0.475 679 F N 0.794 120.736 119.950 -0.015 0.000 2.146 679 F HA -0.089 4.535 4.527 0.163 0.000 0.298 679 F C 2.525 178.075 175.800 -0.416 0.000 1.096 679 F CA 1.791 59.764 58.000 -0.046 0.000 1.275 679 F CB -0.908 38.289 39.000 0.330 0.000 1.008 679 F HN -0.126 nan 8.300 nan 0.000 0.480 680 K N 0.234 120.119 120.400 -0.859 0.000 2.152 680 K HA -0.187 4.225 4.320 0.152 0.000 0.206 680 K C 1.587 177.788 176.600 -0.665 0.000 1.048 680 K CA 1.296 56.655 56.287 -1.548 0.000 0.933 680 K CB 0.094 31.743 32.500 -1.418 0.000 0.721 680 K HN -0.028 nan 8.250 nan 0.000 0.447 681 K N 0.265 120.392 120.400 -0.455 0.000 2.367 681 K HA 0.099 4.511 4.320 0.152 0.000 0.194 681 K C 0.489 176.911 176.600 -0.296 0.000 1.027 681 K CA 0.055 56.159 56.287 -0.305 0.000 1.075 681 K CB 0.634 32.991 32.500 -0.237 0.000 0.845 681 K HN -0.007 nan 8.250 nan 0.000 0.529 682 S N 1.138 116.616 115.700 -0.371 0.000 2.572 682 S HA 0.086 4.648 4.470 0.152 0.000 0.279 682 S C 0.692 175.206 174.600 -0.142 0.000 1.341 682 S CA 0.085 58.080 58.200 -0.341 0.000 1.043 682 S CB 0.599 63.584 63.200 -0.358 0.000 0.887 682 S HN 0.129 nan 8.310 nan 0.000 0.516 683 K N 3.062 123.389 120.400 -0.122 0.000 2.387 683 K HA 0.329 4.741 4.320 0.152 0.000 0.203 683 K C -0.412 176.154 176.600 -0.057 0.000 1.030 683 K CA 0.005 56.252 56.287 -0.068 0.000 1.099 683 K CB 0.291 32.748 32.500 -0.072 0.000 0.863 683 K HN 0.567 nan 8.250 nan 0.000 0.529 684 I N 1.833 122.365 120.570 -0.064 0.000 2.371 684 I HA -0.050 4.211 4.170 0.152 0.000 0.290 684 I C 1.690 177.736 176.117 -0.119 0.000 1.028 684 I CA -0.215 61.011 61.300 -0.123 0.000 1.345 684 I CB 1.658 39.526 38.000 -0.221 0.000 1.407 684 I HN 0.148 nan 8.210 nan 0.000 0.501 685 S N 3.031 118.664 115.700 -0.111 0.000 2.359 685 S HA -0.232 4.330 4.470 0.152 0.000 0.223 685 S C 1.761 176.339 174.600 -0.037 0.000 1.039 685 S CA 2.071 60.240 58.200 -0.052 0.000 1.042 685 S CB -0.646 62.524 63.200 -0.050 0.000 0.915 685 S HN 0.751 nan 8.310 nan 0.000 0.439 686 T N 1.286 115.753 114.554 -0.145 0.000 2.665 686 T HA -0.089 4.352 4.350 0.152 0.000 0.268 686 T C 1.546 176.342 174.700 0.159 0.000 1.035 686 T CA 1.887 63.942 62.100 -0.076 0.000 1.151 686 T CB -0.588 68.154 68.868 -0.210 0.000 0.862 686 T HN 0.573 nan 8.240 nan 0.000 0.438 687 Y N 1.482 121.898 120.300 0.194 0.000 2.314 687 Y HA 0.105 4.746 4.550 0.153 0.000 0.293 687 Y C 2.378 178.500 175.900 0.370 0.000 1.129 687 Y CA -0.288 58.025 58.100 0.355 0.000 1.201 687 Y CB -0.858 37.700 38.460 0.163 0.000 0.999 687 Y HN 0.378 nan 8.280 nan 0.000 0.541 688 E N 0.527 120.927 120.200 0.333 0.000 2.077 688 E HA -0.235 4.206 4.350 0.152 0.000 0.193 688 E C 2.140 178.930 176.600 0.316 0.000 0.989 688 E CA 1.372 57.949 56.400 0.295 0.000 0.800 688 E CB -0.112 29.684 29.700 0.161 0.000 0.746 688 E HN 0.385 nan 8.360 nan 0.000 0.452 689 K N 0.751 121.301 120.400 0.249 0.000 2.026 689 K HA -0.149 4.262 4.320 0.152 0.000 0.208 689 K C 2.152 178.937 176.600 0.308 0.000 1.048 689 K CA 1.301 57.720 56.287 0.221 0.000 0.929 689 K CB -0.016 32.575 32.500 0.151 0.000 0.713 689 K HN 0.057 nan 8.250 nan 0.000 0.439 690 M N -0.242 119.589 119.600 0.386 0.000 2.159 690 M HA -0.202 4.369 4.480 0.152 0.000 0.263 690 M C 2.092 178.667 176.300 0.458 0.000 1.063 690 M CA 1.604 57.179 55.300 0.458 0.000 1.110 690 M CB -0.452 32.328 32.600 0.300 0.000 1.374 690 M HN 0.435 nan 8.290 nan 0.000 0.411 691 W N 1.192 122.682 121.300 0.317 0.000 2.355 691 W HA -0.215 4.547 4.660 0.171 0.000 0.309 691 W C 2.255 178.875 176.519 0.168 0.000 1.206 691 W CA 1.623 59.115 57.345 0.244 0.000 1.284 691 W CB -0.197 29.419 29.460 0.260 0.000 1.145 691 W HN 0.233 nan 8.180 nan 0.000 0.502 692 A N 0.487 123.316 122.820 0.015 0.000 1.908 692 A HA -0.279 4.132 4.320 0.152 0.000 0.218 692 A C 1.855 179.341 177.584 -0.163 0.000 1.181 692 A CA 1.816 53.772 52.037 -0.134 0.000 0.627 692 A CB -1.592 17.433 19.000 0.042 0.000 0.818 692 A HN 0.468 nan 8.150 nan 0.000 0.445 693 F N 0.137 120.000 119.950 -0.146 0.000 2.075 693 F HA -0.177 4.441 4.527 0.150 0.000 0.297 693 F C 2.374 177.986 175.800 -0.313 0.000 1.113 693 F CA 2.185 60.064 58.000 -0.201 0.000 1.218 693 F CB -0.336 38.559 39.000 -0.176 0.000 0.984 693 F HN 0.157 nan 8.300 nan 0.000 0.472 694 M N -0.671 118.767 119.600 -0.270 0.000 2.108 694 M HA -0.252 4.320 4.480 0.152 0.000 0.261 694 M C 2.537 178.484 176.300 -0.590 0.000 1.066 694 M CA 2.016 57.080 55.300 -0.392 0.000 1.107 694 M CB -0.724 31.782 32.600 -0.156 0.000 1.356 694 M HN 0.299 nan 8.290 nan 0.000 0.406 695 S N 0.039 115.214 115.700 -0.876 0.000 2.383 695 S HA -0.122 4.440 4.470 0.152 0.000 0.227 695 S C 1.995 176.309 174.600 -0.478 0.000 1.026 695 S CA 1.695 59.396 58.200 -0.832 0.000 0.981 695 S CB -0.253 62.278 63.200 -1.115 0.000 0.818 695 S HN 0.619 nan 8.310 nan 0.000 0.472 696 S N 0.748 116.176 115.700 -0.454 0.000 2.406 696 S HA 0.102 4.663 4.470 0.152 0.000 0.228 696 S C 1.538 175.924 174.600 -0.357 0.000 1.020 696 S CA 0.301 58.295 58.200 -0.343 0.000 0.965 696 S CB -0.329 62.684 63.200 -0.311 0.000 0.798 696 S HN 0.545 nan 8.310 nan 0.000 0.488 697 R N 0.925 121.133 120.500 -0.486 0.000 2.633 697 R HA 0.183 4.614 4.340 0.152 0.000 0.348 697 R C 1.597 177.717 176.300 -0.301 0.000 1.100 697 R CA 0.301 56.148 56.100 -0.421 0.000 1.068 697 R CB 0.243 30.168 30.300 -0.624 0.000 1.351 697 R HN 0.644 nan 8.270 nan 0.000 0.575 698 Q N 0.601 120.243 119.800 -0.264 0.000 2.077 698 Q HA -0.264 4.167 4.340 0.152 0.000 0.206 698 Q C 1.362 177.301 176.000 -0.103 0.000 0.989 698 Q CA 1.786 57.484 55.803 -0.174 0.000 0.853 698 Q CB -0.283 28.364 28.738 -0.152 0.000 0.907 698 Q HN 0.129 nan 8.270 nan 0.000 0.418 699 Q N 0.463 120.202 119.800 -0.101 0.000 2.173 699 Q HA -0.193 4.238 4.340 0.152 0.000 0.208 699 Q C 2.109 178.067 176.000 -0.069 0.000 0.989 699 Q CA 2.441 58.202 55.803 -0.070 0.000 0.872 699 Q CB -0.850 27.845 28.738 -0.072 0.000 0.909 699 Q HN 0.729 nan 8.270 nan 0.000 0.420 700 T N -1.816 112.681 114.554 -0.095 0.000 3.082 700 T HA 0.259 4.701 4.350 0.152 0.000 0.235 700 T C 1.835 176.490 174.700 -0.075 0.000 0.991 700 T CA 0.702 62.746 62.100 -0.092 0.000 1.220 700 T CB -0.454 68.353 68.868 -0.101 0.000 0.909 700 T HN 0.194 nan 8.240 nan 0.000 0.424 701 A N 1.198 123.976 122.820 -0.071 0.000 2.019 701 A HA 0.299 4.711 4.320 0.152 0.000 0.219 701 A C 1.160 178.825 177.584 0.135 0.000 1.164 701 A CA 0.702 52.776 52.037 0.062 0.000 0.644 701 A CB -0.839 18.114 19.000 -0.079 0.000 0.805 701 A HN 0.623 nan 8.150 nan 0.000 0.449 702 L N 1.670 122.926 121.223 0.055 0.000 2.259 702 L HA 0.357 4.788 4.340 0.152 0.000 0.288 702 L C -0.016 176.902 176.870 0.080 0.000 1.051 702 L CA -0.895 54.007 54.840 0.104 0.000 0.824 702 L CB 1.200 43.319 42.059 0.100 0.000 1.206 702 L HN 0.217 nan 8.230 nan 0.000 0.429 703 V N 0.940 120.918 119.914 0.106 0.000 2.904 703 V HA 0.356 4.568 4.120 0.152 0.000 0.305 703 V C 1.283 177.427 176.094 0.084 0.000 1.067 703 V CA -0.564 61.775 62.300 0.064 0.000 1.044 703 V CB 1.619 33.476 31.823 0.057 0.000 1.050 703 V HN 0.840 nan 8.190 nan 0.000 0.475 704 R N 1.811 122.350 120.500 0.064 0.000 2.092 704 R HA -0.013 4.419 4.340 0.152 0.000 0.231 704 R C 0.290 176.651 176.300 0.102 0.000 1.119 704 R CA 1.717 57.862 56.100 0.075 0.000 0.970 704 R CB 0.028 30.361 30.300 0.054 0.000 0.864 704 R HN 1.073 nan 8.270 nan 0.000 0.440 705 N N -3.178 115.585 118.700 0.105 0.000 3.020 705 N HA -0.024 4.807 4.740 0.152 0.000 0.248 705 N C 0.052 175.638 175.510 0.127 0.000 1.480 705 N CA -0.163 52.964 53.050 0.129 0.000 0.874 705 N CB 0.895 39.449 38.487 0.111 0.000 1.433 705 N HN -0.135 nan 8.380 nan 0.000 0.530 706 S N -1.423 114.361 115.700 0.141 0.000 2.402 706 S HA -0.125 4.436 4.470 0.152 0.000 0.229 706 S C 0.785 175.460 174.600 0.124 0.000 1.021 706 S CA 1.219 59.502 58.200 0.139 0.000 0.974 706 S CB -0.473 62.813 63.200 0.143 0.000 0.800 706 S HN 0.543 nan 8.310 nan 0.000 0.484 707 D N 1.698 122.164 120.400 0.108 0.000 2.117 707 D HA -0.091 4.641 4.640 0.152 0.000 0.197 707 D C 1.977 178.322 176.300 0.076 0.000 0.987 707 D CA 1.339 55.394 54.000 0.092 0.000 0.829 707 D CB -0.437 40.414 40.800 0.085 0.000 0.961 707 D HN 0.693 nan 8.370 nan 0.000 0.460 708 E N 0.093 120.333 120.200 0.066 0.000 2.110 708 E HA -0.131 4.310 4.350 0.152 0.000 0.193 708 E C 2.079 178.698 176.600 0.032 0.000 0.988 708 E CA 1.215 57.637 56.400 0.036 0.000 0.804 708 E CB -0.200 29.514 29.700 0.023 0.000 0.745 708 E HN 0.256 nan 8.360 nan 0.000 0.458 709 G N 1.288 110.140 108.800 0.086 0.000 2.421 709 G HA2 -0.243 3.809 3.960 0.152 0.000 0.216 709 G HA3 -0.243 3.809 3.960 0.152 0.000 0.216 709 G C 1.593 176.603 174.900 0.183 0.000 1.171 709 G CA 0.929 46.124 45.100 0.159 0.000 0.775 709 G HN 0.247 nan 8.290 nan 0.000 0.543 710 I N 0.184 120.842 120.570 0.147 0.000 2.226 710 I HA -0.191 4.070 4.170 0.152 0.000 0.245 710 I C 3.028 179.203 176.117 0.097 0.000 1.100 710 I CA 0.945 62.323 61.300 0.130 0.000 1.374 710 I CB -0.183 37.883 38.000 0.110 0.000 1.057 710 I HN 0.116 nan 8.210 nan 0.000 0.413 711 Q N 0.414 120.254 119.800 0.066 0.000 2.096 711 Q HA -0.246 4.186 4.340 0.152 0.000 0.204 711 Q C 2.304 178.323 176.000 0.030 0.000 0.982 711 Q CA 1.590 57.416 55.803 0.039 0.000 0.850 711 Q CB -0.422 28.329 28.738 0.022 0.000 0.901 711 Q HN 0.474 nan 8.270 nan 0.000 0.422 712 R N -0.032 120.473 120.500 0.008 0.000 2.081 712 R HA -0.097 4.335 4.340 0.152 0.000 0.235 712 R C 2.283 178.667 176.300 0.140 0.000 1.131 712 R CA 1.076 57.151 56.100 -0.043 0.000 0.960 712 R CB -0.007 30.075 30.300 -0.362 0.000 0.856 712 R HN 0.061 nan 8.270 nan 0.000 0.436 713 V N 1.187 121.258 119.914 0.261 0.000 2.343 713 V HA -0.255 3.957 4.120 0.152 0.000 0.247 713 V C 2.246 178.397 176.094 0.095 0.000 1.051 713 V CA 1.671 64.141 62.300 0.284 0.000 1.036 713 V CB -0.355 31.616 31.823 0.247 0.000 0.654 713 V HN 0.349 nan 8.190 nan 0.000 0.451 714 L N 0.327 121.584 121.223 0.057 0.000 2.156 714 L HA -0.093 4.339 4.340 0.152 0.000 0.208 714 L C 2.410 179.286 176.870 0.010 0.000 1.095 714 L CA 1.922 56.766 54.840 0.006 0.000 0.770 714 L CB -0.577 41.488 42.059 0.011 0.000 0.914 714 L HN 0.602 nan 8.230 nan 0.000 0.439 715 T N -5.817 108.758 114.554 0.035 0.000 2.985 715 T HA 0.124 4.565 4.350 0.152 0.000 0.254 715 T C 0.678 175.407 174.700 0.049 0.000 1.021 715 T CA 0.334 62.452 62.100 0.030 0.000 0.957 715 T CB 0.107 68.986 68.868 0.018 0.000 1.047 715 T HN 0.289 nan 8.240 nan 0.000 0.511 716 T N -1.076 113.531 114.554 0.089 0.000 2.838 716 T HA 0.525 4.967 4.350 0.152 0.000 0.292 716 T C -1.733 173.104 174.700 0.227 0.000 1.113 716 T CA -0.776 61.398 62.100 0.122 0.000 1.008 716 T CB 1.663 70.587 68.868 0.092 0.000 1.259 716 T HN -0.165 nan 8.240 nan 0.000 0.520 717 D N 1.604 122.148 120.400 0.239 0.000 2.558 717 D HA 0.320 5.052 4.640 0.152 0.000 0.221 717 D C -1.276 175.231 176.300 0.345 0.000 1.143 717 D CA 0.412 54.604 54.000 0.320 0.000 1.010 717 D CB -0.631 40.292 40.800 0.205 0.000 1.068 717 D HN 0.522 nan 8.370 nan 0.000 0.511 718 Y N 0.479 120.967 120.300 0.314 0.000 2.433 718 Y HA 0.506 5.147 4.550 0.152 0.000 0.337 718 Y C -1.482 174.607 175.900 0.316 0.000 1.026 718 Y CA -1.055 57.173 58.100 0.214 0.000 1.037 718 Y CB 1.318 39.877 38.460 0.166 0.000 1.245 718 Y HN 0.194 nan 8.280 nan 0.000 0.443 719 A N 5.612 128.266 122.820 -0.275 0.000 2.324 719 A HA 0.685 5.096 4.320 0.152 0.000 0.330 719 A C -2.045 175.293 177.584 -0.411 0.000 1.165 719 A CA -0.688 51.257 52.037 -0.154 0.000 0.813 719 A CB 1.164 20.016 19.000 -0.247 0.000 1.197 719 A HN 0.745 nan 8.150 nan 0.000 0.484 720 L N 3.135 124.312 121.223 -0.076 0.000 2.296 720 L HA 0.440 4.871 4.340 0.152 0.000 0.286 720 L C -0.807 176.078 176.870 0.026 0.000 1.023 720 L CA -0.494 54.349 54.840 0.005 0.000 0.812 720 L CB 1.094 43.278 42.059 0.207 0.000 1.223 720 L HN 0.561 nan 8.230 nan 0.000 0.421 721 L N 6.453 127.687 121.223 0.018 0.000 2.361 721 L HA 0.367 4.798 4.340 0.152 0.000 0.278 721 L C -0.090 176.831 176.870 0.085 0.000 1.113 721 L CA 0.485 55.354 54.840 0.048 0.000 0.849 721 L CB 0.684 42.779 42.059 0.061 0.000 1.155 721 L HN 0.827 nan 8.230 nan 0.000 0.452 722 M N 2.805 122.443 119.600 0.064 0.000 2.470 722 M HA 0.335 4.907 4.480 0.152 0.000 0.285 722 M C -0.866 175.458 176.300 0.041 0.000 1.213 722 M CA -0.638 54.704 55.300 0.070 0.000 0.901 722 M CB 2.765 35.425 32.600 0.099 0.000 1.718 722 M HN 0.516 nan 8.290 nan 0.000 0.469 723 E N 1.238 121.466 120.200 0.048 0.000 2.384 723 E HA 0.081 4.523 4.350 0.152 0.000 0.266 723 E C 0.865 177.514 176.600 0.083 0.000 1.012 723 E CA 0.234 56.655 56.400 0.036 0.000 0.901 723 E CB 0.899 30.638 29.700 0.065 0.000 0.967 723 E HN 0.769 nan 8.360 nan 0.000 0.435 724 S N 1.785 117.503 115.700 0.030 0.000 2.400 724 S HA -0.244 4.318 4.470 0.152 0.000 0.232 724 S C 1.871 176.552 174.600 0.135 0.000 1.025 724 S CA 1.821 60.053 58.200 0.053 0.000 0.993 724 S CB -0.725 62.468 63.200 -0.011 0.000 0.808 724 S HN 0.693 nan 8.310 nan 0.000 0.478 725 T N -0.043 114.616 114.554 0.175 0.000 2.821 725 T HA -0.002 4.440 4.350 0.152 0.000 0.267 725 T C 1.984 177.023 174.700 0.566 0.000 1.046 725 T CA 1.452 63.757 62.100 0.341 0.000 1.139 725 T CB -0.798 68.293 68.868 0.373 0.000 0.871 725 T HN 0.420 nan 8.240 nan 0.000 0.454 726 S N 1.197 117.153 115.700 0.428 0.000 2.395 726 S HA 0.193 4.755 4.470 0.152 0.000 0.225 726 S C 1.991 176.779 174.600 0.313 0.000 1.027 726 S CA 0.536 58.958 58.200 0.370 0.000 0.965 726 S CB -0.416 62.957 63.200 0.287 0.000 0.812 726 S HN 0.467 nan 8.310 nan 0.000 0.482 727 I N 1.684 122.398 120.570 0.241 0.000 2.226 727 I HA -0.205 4.056 4.170 0.152 0.000 0.245 727 I C 2.699 178.938 176.117 0.202 0.000 1.100 727 I CA 1.330 62.740 61.300 0.184 0.000 1.374 727 I CB -0.382 37.695 38.000 0.128 0.000 1.057 727 I HN 0.376 nan 8.210 nan 0.000 0.413 728 E N 0.679 121.034 120.200 0.259 0.000 2.085 728 E HA -0.307 4.134 4.350 0.152 0.000 0.194 728 E C 2.290 179.093 176.600 0.339 0.000 0.994 728 E CA 1.718 58.288 56.400 0.285 0.000 0.801 728 E CB -0.220 29.669 29.700 0.315 0.000 0.743 728 E HN 0.497 nan 8.360 nan 0.000 0.453 729 Y N 1.145 121.603 120.300 0.263 0.000 2.114 729 Y HA -0.232 4.410 4.550 0.154 0.000 0.284 729 Y C 2.311 178.220 175.900 0.014 0.000 1.143 729 Y CA 2.116 60.231 58.100 0.024 0.000 1.135 729 Y CB -0.500 37.813 38.460 -0.245 0.000 0.980 729 Y HN 0.066 nan 8.280 nan 0.000 0.499 730 V N -2.044 117.916 119.914 0.076 0.000 2.453 730 V HA -0.161 4.051 4.120 0.152 0.000 0.247 730 V C 2.066 178.133 176.094 -0.044 0.000 1.048 730 V CA 2.203 64.489 62.300 -0.023 0.000 1.049 730 V CB -1.825 30.055 31.823 0.095 0.000 0.672 730 V HN 0.573 nan 8.190 nan 0.000 0.457 731 T N -3.313 111.250 114.554 0.015 0.000 3.085 731 T HA -0.033 4.408 4.350 0.152 0.000 0.263 731 T C 1.677 176.370 174.700 -0.012 0.000 1.127 731 T CA 0.855 62.963 62.100 0.012 0.000 1.103 731 T CB -0.263 68.631 68.868 0.043 0.000 0.921 731 T HN 0.470 nan 8.240 nan 0.000 0.510 732 Q N 0.270 120.045 119.800 -0.041 0.000 2.319 732 Q HA 0.315 4.746 4.340 0.152 0.000 0.202 732 Q C 1.720 177.656 176.000 -0.106 0.000 0.896 732 Q CA 0.200 55.973 55.803 -0.051 0.000 0.942 732 Q CB 0.428 29.157 28.738 -0.015 0.000 1.083 732 Q HN 0.623 nan 8.270 nan 0.000 0.510 733 R N -0.640 119.771 120.500 -0.149 0.000 2.276 733 R HA 0.153 4.585 4.340 0.152 0.000 0.195 733 R C 0.501 176.747 176.300 -0.091 0.000 0.908 733 R CA -0.005 55.999 56.100 -0.160 0.000 1.083 733 R CB 0.535 30.665 30.300 -0.284 0.000 1.182 733 R HN -0.071 nan 8.270 nan 0.000 0.608 734 N N 0.578 119.236 118.700 -0.070 0.000 2.518 734 N HA 0.095 4.926 4.740 0.152 0.000 0.254 734 N C -0.119 175.374 175.510 -0.029 0.000 0.979 734 N CA -0.314 52.712 53.050 -0.039 0.000 0.930 734 N CB 1.342 39.813 38.487 -0.026 0.000 1.152 734 N HN 0.108 nan 8.380 nan 0.000 0.505 735 c N 2.040 120.624 118.600 -0.026 0.000 2.539 735 c HA 0.150 4.811 4.570 0.152 0.000 0.271 735 c C 1.751 175.829 174.090 -0.020 0.000 1.412 735 c CA -0.337 55.980 56.329 -0.019 0.000 1.729 735 c CB -1.201 41.300 42.510 -0.016 0.000 1.739 735 c HN 0.638 nan 8.230 nan 0.000 0.570 736 N N 0.863 119.547 118.700 -0.026 0.000 2.463 736 N HA 0.156 4.988 4.740 0.152 0.000 0.181 736 N C 0.233 175.713 175.510 -0.050 0.000 1.078 736 N CA 0.565 53.592 53.050 -0.039 0.000 0.902 736 N CB 0.189 38.650 38.487 -0.043 0.000 0.970 736 N HN 0.521 nan 8.380 nan 0.000 0.451 737 L N -0.333 120.872 121.223 -0.030 0.000 2.334 737 L HA 0.436 4.868 4.340 0.152 0.000 0.275 737 L C 0.370 177.242 176.870 0.004 0.000 1.036 737 L CA -0.298 54.530 54.840 -0.019 0.000 0.807 737 L CB 2.052 44.115 42.059 0.006 0.000 1.231 737 L HN -0.187 nan 8.230 nan 0.000 0.438 738 T N 0.705 115.272 114.554 0.022 0.000 2.894 738 T HA 0.202 4.644 4.350 0.152 0.000 0.309 738 T C -1.142 173.597 174.700 0.066 0.000 1.208 738 T CA -0.509 61.616 62.100 0.041 0.000 1.016 738 T CB 1.886 70.776 68.868 0.037 0.000 1.192 738 T HN 0.624 nan 8.240 nan 0.000 0.491 739 Q N 2.740 122.577 119.800 0.060 0.000 2.327 739 Q HA 0.518 4.949 4.340 0.152 0.000 0.254 739 Q C -0.791 175.244 176.000 0.057 0.000 0.952 739 Q CA -0.273 55.567 55.803 0.061 0.000 0.884 739 Q CB 0.539 29.307 28.738 0.050 0.000 1.224 739 Q HN 0.587 nan 8.270 nan 0.000 0.422 740 I N 3.961 124.563 120.570 0.054 0.000 2.378 740 I HA 0.432 4.694 4.170 0.152 0.000 0.291 740 I C 0.665 176.794 176.117 0.019 0.000 0.992 740 I CA -0.167 61.157 61.300 0.040 0.000 1.154 740 I CB 1.146 39.170 38.000 0.040 0.000 1.315 740 I HN 1.005 nan 8.210 nan 0.000 0.448 741 G N 4.509 113.319 108.800 0.016 0.000 2.697 741 G HA2 -0.113 3.938 3.960 0.152 0.000 0.240 741 G HA3 -0.113 3.938 3.960 0.152 0.000 0.240 741 G C 0.065 174.969 174.900 0.008 0.000 1.346 741 G CA -0.259 44.847 45.100 0.011 0.000 0.887 741 G HN 0.956 nan 8.290 nan 0.000 0.569 742 G N -1.720 107.081 108.800 0.003 0.000 2.736 742 G HA2 0.676 4.728 3.960 0.152 0.000 0.229 742 G HA3 0.676 4.728 3.960 0.152 0.000 0.229 742 G C -0.589 174.297 174.900 -0.023 0.000 1.380 742 G CA -0.594 44.502 45.100 -0.007 0.000 1.040 742 G HN 0.921 nan 8.290 nan 0.000 0.568 743 L N 0.015 121.214 121.223 -0.039 0.000 2.305 743 L HA 0.393 4.825 4.340 0.152 0.000 0.281 743 L C 1.234 178.054 176.870 -0.084 0.000 1.085 743 L CA 0.096 54.891 54.840 -0.076 0.000 0.813 743 L CB 1.635 43.642 42.059 -0.085 0.000 1.157 743 L HN 0.420 nan 8.230 nan 0.000 0.436 744 I N 1.503 121.982 120.570 -0.153 0.000 3.226 744 I HA 0.008 4.269 4.170 0.152 0.000 0.277 744 I C 0.040 176.038 176.117 -0.199 0.000 1.243 744 I CA 0.410 61.612 61.300 -0.162 0.000 1.459 744 I CB 0.038 37.818 38.000 -0.366 0.000 1.093 744 I HN 0.763 nan 8.210 nan 0.000 0.453 745 D N -1.589 118.650 120.400 -0.267 0.000 2.825 745 D HA 0.345 5.077 4.640 0.152 0.000 0.327 745 D C -0.783 175.412 176.300 -0.175 0.000 1.277 745 D CA -0.648 53.232 54.000 -0.200 0.000 0.950 745 D CB 1.538 42.174 40.800 -0.272 0.000 1.438 745 D HN -0.236 nan 8.370 nan 0.000 0.526 746 S N -1.133 114.480 115.700 -0.145 0.000 2.614 746 S HA 0.644 5.205 4.470 0.152 0.000 0.275 746 S C -1.368 173.138 174.600 -0.157 0.000 1.161 746 S CA -0.716 57.394 58.200 -0.149 0.000 0.969 746 S CB 0.403 63.536 63.200 -0.112 0.000 1.059 746 S HN 0.743 nan 8.310 nan 0.000 0.482 747 K N 2.040 122.315 120.400 -0.207 0.000 2.580 747 K HA 0.733 5.144 4.320 0.152 0.000 0.288 747 K C -0.470 175.941 176.600 -0.316 0.000 1.041 747 K CA -1.191 54.960 56.287 -0.226 0.000 0.855 747 K CB 0.703 33.078 32.500 -0.208 0.000 1.543 747 K HN 0.658 nan 8.250 nan 0.000 0.388 748 G N -0.137 108.456 108.800 -0.345 0.000 2.605 748 G HA2 0.600 4.651 3.960 0.152 0.000 0.296 748 G HA3 0.600 4.651 3.960 0.152 0.000 0.296 748 G C -1.800 172.818 174.900 -0.471 0.000 1.304 748 G CA -0.591 44.247 45.100 -0.436 0.000 0.941 748 G HN 0.293 nan 8.290 nan 0.000 0.475 749 Y N -0.317 119.676 120.300 -0.512 0.000 2.323 749 Y HA 0.664 5.301 4.550 0.145 0.000 0.331 749 Y C 0.897 176.326 175.900 -0.785 0.000 1.092 749 Y CA -0.912 56.786 58.100 -0.670 0.000 1.150 749 Y CB 1.942 39.839 38.460 -0.937 0.000 1.200 749 Y HN 0.698 nan 8.280 nan 0.000 0.472 750 G N 0.815 109.529 108.800 -0.145 0.000 2.642 750 G HA2 0.533 4.585 3.960 0.152 0.000 0.293 750 G HA3 0.533 4.585 3.960 0.152 0.000 0.293 750 G C -1.676 173.538 174.900 0.523 0.000 1.341 750 G CA -0.892 44.320 45.100 0.186 0.000 0.916 750 G HN 0.418 nan 8.290 nan 0.000 0.474 751 V N 0.613 120.833 119.914 0.509 0.000 2.508 751 V HA 0.492 4.704 4.120 0.152 0.000 0.281 751 V C 1.234 177.435 176.094 0.179 0.000 1.041 751 V CA 0.275 62.759 62.300 0.307 0.000 1.016 751 V CB 0.975 32.912 31.823 0.190 0.000 0.984 751 V HN 0.902 nan 8.190 nan 0.000 0.478 752 G N 3.447 112.247 108.800 0.001 0.000 2.377 752 G HA2 0.631 4.682 3.960 0.152 0.000 0.299 752 G HA3 0.631 4.682 3.960 0.152 0.000 0.299 752 G C -0.103 174.657 174.900 -0.235 0.000 1.150 752 G CA 0.025 44.952 45.100 -0.289 0.000 0.847 752 G HN 0.874 nan 8.290 nan 0.000 0.501 753 T N -0.139 114.250 114.554 -0.274 0.000 2.896 753 T HA 0.714 5.155 4.350 0.152 0.000 0.297 753 T C -3.141 171.391 174.700 -0.280 0.000 1.108 753 T CA -1.934 60.032 62.100 -0.224 0.000 1.004 753 T CB 2.498 71.294 68.868 -0.120 0.000 1.159 753 T HN 0.244 nan 8.240 nan 0.000 0.499 754 P HA 0.262 nan 4.420 nan 0.000 0.269 754 P C 0.035 177.208 177.300 -0.211 0.000 1.215 754 P CA -0.498 62.380 63.100 -0.371 0.000 0.780 754 P CB 0.224 31.467 31.700 -0.762 0.000 0.898 755 I N 1.628 122.105 120.570 -0.154 0.000 2.826 755 I HA -0.032 4.229 4.170 0.152 0.000 0.295 755 I C 1.624 177.730 176.117 -0.018 0.000 1.213 755 I CA 1.502 62.755 61.300 -0.077 0.000 1.436 755 I CB -0.600 37.366 38.000 -0.057 0.000 1.348 755 I HN 0.754 nan 8.210 nan 0.000 0.570 756 G N 3.930 112.720 108.800 -0.017 0.000 2.179 756 G HA2 -0.290 3.761 3.960 0.152 0.000 0.260 756 G HA3 -0.290 3.761 3.960 0.152 0.000 0.260 756 G C 0.479 175.382 174.900 0.006 0.000 0.977 756 G CA 0.318 45.419 45.100 0.002 0.000 0.641 756 G HN 0.728 nan 8.290 nan 0.000 0.533 757 S N 1.346 117.043 115.700 -0.004 0.000 2.546 757 S HA 0.383 4.944 4.470 0.152 0.000 0.290 757 S C 0.083 174.676 174.600 -0.012 0.000 1.290 757 S CA 0.036 58.247 58.200 0.018 0.000 1.069 757 S CB 1.040 64.252 63.200 0.021 0.000 0.846 757 S HN 0.276 nan 8.310 nan 0.000 0.495 758 P HA 0.052 nan 4.420 nan 0.000 0.245 758 P C 0.068 177.170 177.300 -0.330 0.000 1.212 758 P CA 0.641 63.609 63.100 -0.220 0.000 0.774 758 P CB -0.083 31.419 31.700 -0.329 0.000 0.999 759 Y N -0.719 119.553 120.300 -0.048 0.000 2.509 759 Y HA 0.186 4.825 4.550 0.150 0.000 0.270 759 Y C 2.752 178.637 175.900 -0.024 0.000 1.103 759 Y CA -0.066 58.004 58.100 -0.049 0.000 1.278 759 Y CB -0.382 38.008 38.460 -0.117 0.000 1.087 759 Y HN -0.208 nan 8.280 nan 0.000 0.542 760 R N 1.256 121.817 120.500 0.102 0.000 2.083 760 R HA -0.184 4.247 4.340 0.152 0.000 0.237 760 R C 0.972 177.315 176.300 0.072 0.000 1.137 760 R CA 2.220 58.363 56.100 0.072 0.000 0.951 760 R CB -0.525 29.796 30.300 0.035 0.000 0.851 760 R HN 0.314 nan 8.270 nan 0.000 0.434 761 D N 0.454 120.883 120.400 0.048 0.000 2.144 761 D HA -0.119 4.613 4.640 0.152 0.000 0.199 761 D C 1.926 178.261 176.300 0.059 0.000 0.984 761 D CA 1.167 55.194 54.000 0.045 0.000 0.834 761 D CB -0.056 40.758 40.800 0.022 0.000 0.955 761 D HN 0.302 nan 8.370 nan 0.000 0.465 762 K N 0.281 120.721 120.400 0.066 0.000 2.097 762 K HA -0.049 4.363 4.320 0.152 0.000 0.206 762 K C 2.128 178.800 176.600 0.119 0.000 1.049 762 K CA 0.505 56.846 56.287 0.090 0.000 0.933 762 K CB 0.148 32.713 32.500 0.108 0.000 0.717 762 K HN 0.102 nan 8.250 nan 0.000 0.442 763 I N 1.109 121.762 120.570 0.137 0.000 2.226 763 I HA -0.235 4.026 4.170 0.152 0.000 0.245 763 I C 2.087 178.275 176.117 0.118 0.000 1.100 763 I CA 1.546 62.927 61.300 0.136 0.000 1.374 763 I CB -1.115 36.963 38.000 0.130 0.000 1.057 763 I HN 0.206 nan 8.210 nan 0.000 0.413 764 T N 1.511 116.130 114.554 0.108 0.000 2.684 764 T HA -0.131 4.310 4.350 0.152 0.000 0.267 764 T C 2.037 176.789 174.700 0.087 0.000 1.036 764 T CA 1.342 63.503 62.100 0.102 0.000 1.148 764 T CB -0.213 68.706 68.868 0.086 0.000 0.863 764 T HN 0.208 nan 8.240 nan 0.000 0.436 765 I N 1.084 121.699 120.570 0.075 0.000 2.226 765 I HA -0.177 4.085 4.170 0.152 0.000 0.245 765 I C 2.814 178.970 176.117 0.065 0.000 1.100 765 I CA 1.100 62.438 61.300 0.063 0.000 1.374 765 I CB -0.396 37.636 38.000 0.054 0.000 1.057 765 I HN 0.186 nan 8.210 nan 0.000 0.413 766 A N 0.838 123.703 122.820 0.074 0.000 1.933 766 A HA -0.157 4.254 4.320 0.152 0.000 0.218 766 A C 2.297 179.921 177.584 0.067 0.000 1.175 766 A CA 1.408 53.484 52.037 0.066 0.000 0.628 766 A CB -0.771 18.272 19.000 0.072 0.000 0.814 766 A HN 0.373 nan 8.150 nan 0.000 0.444 767 I N -0.329 120.295 120.570 0.090 0.000 2.226 767 I HA -0.265 3.996 4.170 0.152 0.000 0.245 767 I C 2.339 178.518 176.117 0.102 0.000 1.100 767 I CA 1.129 62.498 61.300 0.114 0.000 1.374 767 I CB -0.291 37.812 38.000 0.171 0.000 1.057 767 I HN 0.298 nan 8.210 nan 0.000 0.413 768 L N 0.034 121.308 121.223 0.086 0.000 2.083 768 L HA -0.259 4.172 4.340 0.152 0.000 0.209 768 L C 2.673 179.578 176.870 0.058 0.000 1.083 768 L CA 1.352 56.233 54.840 0.069 0.000 0.752 768 L CB -0.626 41.466 42.059 0.056 0.000 0.899 768 L HN 0.378 nan 8.230 nan 0.000 0.433 769 Q N 0.566 120.397 119.800 0.053 0.000 2.050 769 Q HA -0.224 4.208 4.340 0.152 0.000 0.202 769 Q C 2.378 178.405 176.000 0.045 0.000 0.980 769 Q CA 1.662 57.490 55.803 0.043 0.000 0.840 769 Q CB -0.087 28.673 28.738 0.037 0.000 0.898 769 Q HN 0.510 nan 8.270 nan 0.000 0.424 770 L N 0.497 121.751 121.223 0.051 0.000 2.083 770 L HA -0.227 4.205 4.340 0.152 0.000 0.209 770 L C 2.807 179.721 176.870 0.073 0.000 1.083 770 L CA 1.550 56.422 54.840 0.052 0.000 0.752 770 L CB -0.605 41.480 42.059 0.043 0.000 0.899 770 L HN 0.435 nan 8.230 nan 0.000 0.433 771 Q N 0.689 120.541 119.800 0.086 0.000 2.002 771 Q HA -0.264 4.168 4.340 0.152 0.000 0.204 771 Q C 2.010 178.049 176.000 0.064 0.000 0.988 771 Q CA 2.075 57.932 55.803 0.090 0.000 0.843 771 Q CB -0.033 28.757 28.738 0.087 0.000 0.908 771 Q HN 0.526 nan 8.270 nan 0.000 0.420 772 E N 0.062 120.292 120.200 0.050 0.000 2.150 772 E HA -0.164 4.278 4.350 0.152 0.000 0.193 772 E C 1.638 178.258 176.600 0.034 0.000 0.985 772 E CA 0.984 57.405 56.400 0.035 0.000 0.814 772 E CB 0.090 29.807 29.700 0.029 0.000 0.752 772 E HN 0.468 nan 8.360 nan 0.000 0.466 773 E N -0.525 119.699 120.200 0.040 0.000 2.502 773 E HA 0.000 4.442 4.350 0.152 0.000 0.194 773 E C 0.994 177.623 176.600 0.049 0.000 1.062 773 E CA 0.292 56.715 56.400 0.038 0.000 0.867 773 E CB 0.334 30.055 29.700 0.034 0.000 0.888 773 E HN 0.378 nan 8.360 nan 0.000 0.510 774 G N 1.653 110.492 108.800 0.064 0.000 2.159 774 G HA2 -0.367 3.685 3.960 0.152 0.000 0.256 774 G HA3 -0.367 3.685 3.960 0.152 0.000 0.256 774 G C 0.902 175.877 174.900 0.125 0.000 0.977 774 G CA 0.739 45.897 45.100 0.096 0.000 0.652 774 G HN 0.252 nan 8.290 nan 0.000 0.531 775 K N -0.268 120.187 120.400 0.092 0.000 2.103 775 K HA 0.235 4.647 4.320 0.152 0.000 0.204 775 K C 2.547 179.204 176.600 0.095 0.000 1.052 775 K CA 1.190 57.522 56.287 0.075 0.000 0.945 775 K CB -0.182 32.341 32.500 0.039 0.000 0.722 775 K HN 0.459 nan 8.250 nan 0.000 0.443 776 L N -0.073 121.230 121.223 0.133 0.000 2.046 776 L HA -0.220 4.211 4.340 0.152 0.000 0.208 776 L C 2.562 179.590 176.870 0.263 0.000 1.077 776 L CA 1.434 56.398 54.840 0.207 0.000 0.747 776 L CB -0.583 41.631 42.059 0.257 0.000 0.896 776 L HN 0.292 nan 8.230 nan 0.000 0.432 777 H N 0.092 119.239 119.070 0.127 0.000 2.353 777 H HA -0.163 4.484 4.556 0.151 0.000 0.300 777 H C 2.315 177.710 175.328 0.111 0.000 1.090 777 H CA 1.794 57.902 56.048 0.099 0.000 1.327 777 H CB 0.003 29.799 29.762 0.057 0.000 1.383 777 H HN 0.121 nan 8.280 nan 0.000 0.508 778 M N -0.742 118.891 119.600 0.054 0.000 2.108 778 M HA -0.202 4.369 4.480 0.152 0.000 0.261 778 M C 2.348 178.671 176.300 0.039 0.000 1.066 778 M CA 1.878 57.178 55.300 0.001 0.000 1.107 778 M CB -0.170 32.458 32.600 0.046 0.000 1.356 778 M HN 0.365 nan 8.290 nan 0.000 0.406 779 M N -0.509 119.163 119.600 0.121 0.000 2.132 779 M HA -0.202 4.370 4.480 0.152 0.000 0.263 779 M C 2.173 178.787 176.300 0.524 0.000 1.065 779 M CA 1.527 56.972 55.300 0.242 0.000 1.122 779 M CB -0.338 32.273 32.600 0.018 0.000 1.365 779 M HN 0.051 nan 8.290 nan 0.000 0.411 780 K N 0.880 121.547 120.400 0.446 0.000 2.026 780 K HA -0.162 4.250 4.320 0.152 0.000 0.208 780 K C 1.598 178.353 176.600 0.257 0.000 1.048 780 K CA 1.655 58.126 56.287 0.306 0.000 0.929 780 K CB -0.064 32.385 32.500 -0.086 0.000 0.713 780 K HN 0.326 nan 8.250 nan 0.000 0.439 781 E N 0.305 120.514 120.200 0.015 0.000 2.085 781 E HA -0.243 4.199 4.350 0.152 0.000 0.194 781 E C 1.962 178.609 176.600 0.079 0.000 0.994 781 E CA 1.409 57.809 56.400 -0.001 0.000 0.801 781 E CB -0.100 29.516 29.700 -0.141 0.000 0.743 781 E HN 0.319 nan 8.360 nan 0.000 0.453 782 K N 0.084 120.508 120.400 0.040 0.000 2.057 782 K HA -0.177 4.234 4.320 0.152 0.000 0.207 782 K C 1.422 177.879 176.600 -0.240 0.000 1.049 782 K CA 1.549 57.733 56.287 -0.172 0.000 0.931 782 K CB -0.063 32.240 32.500 -0.329 0.000 0.714 782 K HN 0.174 nan 8.250 nan 0.000 0.440 783 W N -0.611 120.855 121.300 0.277 0.000 2.996 783 W HA 0.160 4.912 4.660 0.154 0.000 0.270 783 W C 0.226 176.847 176.519 0.170 0.000 1.280 783 W CA -0.765 56.696 57.345 0.192 0.000 1.549 783 W CB 0.355 29.912 29.460 0.161 0.000 1.079 783 W HN 0.015 nan 8.180 nan 0.000 0.629 784 W N 2.593 124.047 121.300 0.257 0.000 2.226 784 W HA 0.507 5.257 4.660 0.151 0.000 0.379 784 W C 0.411 177.022 176.519 0.154 0.000 0.923 784 W CA -0.301 57.203 57.345 0.265 0.000 1.524 784 W CB -0.289 29.279 29.460 0.180 0.000 1.552 784 W HN -0.380 nan 8.180 nan 0.000 0.337 785 R N 0.868 121.504 120.500 0.226 0.000 2.771 785 R HA 0.942 5.374 4.340 0.152 0.000 0.274 785 R C -0.636 175.648 176.300 -0.028 0.000 0.987 785 R CA -0.220 55.932 56.100 0.086 0.000 0.908 785 R CB 1.738 32.064 30.300 0.044 0.000 1.213 785 R HN 0.488 nan 8.270 nan 0.000 0.468 786 G N -2.006 106.770 108.800 -0.040 0.000 2.601 786 G HA2 0.468 4.520 3.960 0.152 0.000 0.291 786 G HA3 0.468 4.520 3.960 0.152 0.000 0.291 786 G C 0.582 175.454 174.900 -0.046 0.000 1.456 786 G CA 0.549 45.596 45.100 -0.088 0.000 0.804 786 G HN 1.278 nan 8.290 nan 0.000 0.499 787 N N -1.188 117.483 118.700 -0.049 0.000 2.289 787 N HA 0.448 5.279 4.740 0.152 0.000 0.184 787 N C 1.691 177.187 175.510 -0.023 0.000 1.016 787 N CA 1.751 54.782 53.050 -0.030 0.000 0.872 787 N CB -0.227 38.242 38.487 -0.030 0.000 0.973 787 N HN 2.610 nan 8.380 nan 0.000 0.433 788 G N -2.530 106.252 108.800 -0.029 0.000 2.675 788 G HA2 0.148 4.200 3.960 0.152 0.000 0.686 788 G HA3 0.148 4.200 3.960 0.152 0.000 0.686 788 G C -0.695 174.196 174.900 -0.015 0.000 1.215 788 G CA -0.336 44.754 45.100 -0.016 0.000 0.777 788 G HN 1.039 nan 8.290 nan 0.000 0.638 789 c N 1.978 120.573 118.600 -0.007 0.000 2.898 789 c HA 0.842 5.503 4.570 0.152 0.000 0.304 789 c C -1.174 172.918 174.090 0.002 0.000 1.237 789 c CA -0.797 55.529 56.329 -0.006 0.000 1.529 789 c CB 1.232 43.738 42.510 -0.008 0.000 2.021 789 c HN 1.022 nan 8.230 nan 0.000 0.474 790 P HA 0.000 nan 4.420 nan 0.000 0.216 790 P CA 0.000 63.103 63.100 0.005 0.000 0.800 790 P CB 0.000 31.702 31.700 0.003 0.000 0.726