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 3fvg_1_A DATA FIRST_RESID 415 DATA SEQUENCE ANRTLIVTTI LEEPYVMYRK SDKPLYGNDR FEGYCLDLLK ELSNILGFIY DATA SEQUENCE DVKLVPDGKY GAQNDKGEWN GMVKELIDHR ADLAVAPLTI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXGTXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXPID SADDLAKQTK DATA SEQUENCE IEYGAVRDGS TMTFFKKSKI STYEKMWAFM SSRQQTALVR NSDEGIQRVL DATA SEQUENCE TTDYALLMES TSIEYVTQRN cNLTQIGGLI DSKGYGVGTP IGSPYRDKIT DATA SEQUENCE IAILQLQEEG KLHMMKEKWW RGNGcP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 415 A HA 0.000 nan 4.320 nan 0.000 0.244 415 A C 0.000 177.618 177.584 0.056 0.000 1.274 415 A CA 0.000 52.062 52.037 0.043 0.000 0.836 415 A CB 0.000 19.023 19.000 0.038 0.000 0.831 416 N N 1.425 120.172 118.700 0.078 0.000 2.356 416 N HA 0.050 4.811 4.740 0.036 0.000 0.252 416 N C 0.417 175.983 175.510 0.093 0.000 1.241 416 N CA 0.282 53.394 53.050 0.105 0.000 0.861 416 N CB 0.403 38.983 38.487 0.155 0.000 1.075 416 N HN 0.732 nan 8.380 nan 0.000 0.461 417 R N 0.957 121.508 120.500 0.085 0.000 2.585 417 R HA -0.008 4.354 4.340 0.036 0.000 0.275 417 R C -0.379 175.951 176.300 0.051 0.000 1.018 417 R CA 0.173 56.308 56.100 0.058 0.000 1.072 417 R CB 0.282 30.612 30.300 0.051 0.000 0.953 417 R HN 0.403 nan 8.270 nan 0.000 0.419 418 T N 6.058 120.637 114.554 0.041 0.000 2.817 418 T HA 0.131 4.503 4.350 0.036 0.000 0.295 418 T C 0.305 175.007 174.700 0.004 0.000 0.958 418 T CA -0.144 61.984 62.100 0.047 0.000 1.157 418 T CB 0.204 69.094 68.868 0.036 0.000 0.898 418 T HN 0.372 nan 8.240 nan 0.000 0.536 419 L N 4.301 125.512 121.223 -0.021 0.000 2.380 419 L HA 0.334 4.696 4.340 0.036 0.000 0.273 419 L C 0.338 177.178 176.870 -0.050 0.000 1.138 419 L CA -0.860 53.882 54.840 -0.164 0.000 0.832 419 L CB 0.426 42.186 42.059 -0.499 0.000 1.124 419 L HN 0.400 nan 8.230 nan 0.000 0.454 420 I N 3.930 124.448 120.570 -0.086 0.000 2.325 420 I HA 0.205 4.397 4.170 0.036 0.000 0.291 420 I C 0.142 176.211 176.117 -0.080 0.000 1.019 420 I CA -0.286 60.987 61.300 -0.045 0.000 1.302 420 I CB 1.362 39.337 38.000 -0.043 0.000 1.401 420 I HN 0.184 nan 8.210 nan 0.000 0.485 421 V N 5.669 125.560 119.914 -0.040 0.000 2.370 421 V HA 0.266 4.408 4.120 0.036 0.000 0.283 421 V C 0.507 176.541 176.094 -0.100 0.000 1.023 421 V CA -0.548 61.700 62.300 -0.086 0.000 0.857 421 V CB 1.726 33.506 31.823 -0.073 0.000 0.985 421 V HN 0.823 nan 8.190 nan 0.000 0.443 422 T N 3.900 118.379 114.554 -0.126 0.000 2.856 422 T HA 0.576 4.947 4.350 0.036 0.000 0.292 422 T C -0.142 174.452 174.700 -0.177 0.000 0.980 422 T CA 0.235 62.251 62.100 -0.140 0.000 1.091 422 T CB 1.109 69.899 68.868 -0.129 0.000 0.936 422 T HN 0.936 nan 8.240 nan 0.000 0.503 423 T N 3.424 117.846 114.554 -0.219 0.000 2.671 423 T HA 0.694 5.066 4.350 0.036 0.000 0.300 423 T C -1.821 172.691 174.700 -0.313 0.000 1.238 423 T CA -0.636 61.303 62.100 -0.268 0.000 1.020 423 T CB 1.082 69.772 68.868 -0.298 0.000 1.503 423 T HN 0.676 nan 8.240 nan 0.000 0.497 424 I N 1.193 121.556 120.570 -0.345 0.000 2.827 424 I HA 0.526 4.717 4.170 0.036 0.000 0.298 424 I C -1.273 174.672 176.117 -0.286 0.000 1.235 424 I CA -1.219 59.873 61.300 -0.348 0.000 1.021 424 I CB 1.785 39.461 38.000 -0.539 0.000 1.259 424 I HN 0.607 nan 8.210 nan 0.000 0.427 425 L N 5.513 126.599 121.223 -0.228 0.000 2.410 425 L HA 0.317 4.678 4.340 0.036 0.000 0.273 425 L C -0.585 176.237 176.870 -0.080 0.000 1.144 425 L CA 0.488 55.223 54.840 -0.176 0.000 0.863 425 L CB 0.244 42.220 42.059 -0.138 0.000 1.140 425 L HN 0.479 nan 8.230 nan 0.000 0.463 426 E N 2.679 122.848 120.200 -0.051 0.000 2.454 426 E HA 0.114 4.485 4.350 0.036 0.000 0.315 426 E C -0.964 175.641 176.600 0.008 0.000 0.907 426 E CA -0.388 56.034 56.400 0.038 0.000 0.797 426 E CB 1.002 30.765 29.700 0.104 0.000 1.396 426 E HN 0.493 nan 8.360 nan 0.000 0.389 427 E N 4.850 125.007 120.200 -0.072 0.000 2.384 427 E HA 0.168 4.539 4.350 0.036 0.000 0.266 427 E C -1.643 174.566 176.600 -0.652 0.000 1.012 427 E CA -1.506 54.728 56.400 -0.277 0.000 0.901 427 E CB 0.793 30.413 29.700 -0.134 0.000 0.967 427 E HN 0.267 nan 8.360 nan 0.000 0.435 428 P HA 0.054 nan 4.420 nan 0.000 0.259 428 P C -0.287 176.526 177.300 -0.813 0.000 1.530 428 P CA 0.113 62.655 63.100 -0.930 0.000 1.022 428 P CB 0.040 31.061 31.700 -1.133 0.000 1.514 429 Y N 0.049 120.092 120.300 -0.428 0.000 2.184 429 Y HA 0.025 4.594 4.550 0.033 0.000 0.290 429 Y C 1.367 177.074 175.900 -0.322 0.000 1.129 429 Y CA 0.984 58.920 58.100 -0.273 0.000 1.144 429 Y CB -0.093 38.279 38.460 -0.146 0.000 0.995 429 Y HN -0.252 nan 8.280 nan 0.000 0.513 430 V N 1.278 121.112 119.914 -0.134 0.000 2.567 430 V HA 0.371 4.513 4.120 0.036 0.000 0.298 430 V C -0.654 175.334 176.094 -0.177 0.000 1.047 430 V CA -0.877 61.308 62.300 -0.192 0.000 0.880 430 V CB 1.629 33.311 31.823 -0.235 0.000 1.009 430 V HN 0.102 nan 8.190 nan 0.000 0.429 431 M N 3.298 122.820 119.600 -0.130 0.000 2.575 431 M HA 0.590 5.092 4.480 0.036 0.000 0.284 431 M C -1.580 174.725 176.300 0.009 0.000 1.253 431 M CA -0.737 54.519 55.300 -0.073 0.000 0.861 431 M CB 2.862 35.446 32.600 -0.027 0.000 1.733 431 M HN 0.465 nan 8.290 nan 0.000 0.462 432 Y N 1.298 121.674 120.300 0.127 0.000 2.465 432 Y HA 0.254 4.827 4.550 0.038 0.000 0.331 432 Y C 0.627 176.544 175.900 0.028 0.000 1.102 432 Y CA 0.064 58.200 58.100 0.059 0.000 1.358 432 Y CB 0.249 38.718 38.460 0.015 0.000 1.213 432 Y HN 0.484 nan 8.280 nan 0.000 0.525 433 R N 2.575 123.168 120.500 0.155 0.000 2.537 433 R HA 0.366 4.727 4.340 0.036 0.000 0.280 433 R C -0.184 176.156 176.300 0.067 0.000 1.058 433 R CA -0.318 55.842 56.100 0.100 0.000 1.057 433 R CB 0.243 30.578 30.300 0.059 0.000 0.973 433 R HN 0.703 nan 8.270 nan 0.000 0.438 434 K N 2.181 122.618 120.400 0.061 0.000 2.258 434 K HA 0.270 4.611 4.320 0.036 0.000 0.284 434 K C -0.551 176.052 176.600 0.005 0.000 1.051 434 K CA -0.206 56.097 56.287 0.028 0.000 0.923 434 K CB 1.638 34.160 32.500 0.038 0.000 1.046 434 K HN 0.682 nan 8.250 nan 0.000 0.474 435 S N 0.654 116.340 115.700 -0.023 0.000 2.541 435 S HA 0.423 4.915 4.470 0.036 0.000 0.271 435 S C -0.565 174.009 174.600 -0.043 0.000 1.133 435 S CA -0.057 58.123 58.200 -0.033 0.000 0.876 435 S CB 1.431 64.600 63.200 -0.051 0.000 1.105 435 S HN 0.792 nan 8.310 nan 0.000 0.470 436 D N 2.115 122.494 120.400 -0.034 0.000 2.339 436 D HA 0.234 4.896 4.640 0.036 0.000 0.217 436 D C 0.114 176.390 176.300 -0.041 0.000 1.050 436 D CA 0.307 54.287 54.000 -0.034 0.000 0.856 436 D CB 0.086 40.874 40.800 -0.021 0.000 0.922 436 D HN 0.335 nan 8.370 nan 0.000 0.518 437 K N 0.116 120.485 120.400 -0.052 0.000 2.395 437 K HA 0.512 4.854 4.320 0.036 0.000 0.247 437 K C -2.783 173.751 176.600 -0.111 0.000 0.973 437 K CA -2.196 54.056 56.287 -0.058 0.000 0.828 437 K CB 1.891 34.371 32.500 -0.034 0.000 1.272 437 K HN -0.191 nan 8.250 nan 0.000 0.439 438 P HA 0.068 nan 4.420 nan 0.000 0.265 438 P C -1.136 175.903 177.300 -0.435 0.000 1.193 438 P CA 0.152 63.060 63.100 -0.320 0.000 0.765 438 P CB 0.420 31.965 31.700 -0.257 0.000 0.823 439 L N 3.571 124.435 121.223 -0.598 0.000 2.365 439 L HA 0.519 4.881 4.340 0.036 0.000 0.273 439 L C -0.620 175.836 176.870 -0.689 0.000 1.000 439 L CA -0.805 53.751 54.840 -0.472 0.000 0.819 439 L CB 1.267 43.170 42.059 -0.261 0.000 1.284 439 L HN 0.351 nan 8.230 nan 0.000 0.418 440 Y N 0.389 120.653 120.300 -0.061 0.000 2.570 440 Y HA 0.732 5.303 4.550 0.036 0.000 0.345 440 Y C 0.916 176.787 175.900 -0.049 0.000 1.014 440 Y CA -0.051 58.017 58.100 -0.053 0.000 1.063 440 Y CB 1.831 40.272 38.460 -0.031 0.000 1.272 440 Y HN 0.776 nan 8.280 nan 0.000 0.477 441 G N 1.638 110.524 108.800 0.144 0.000 2.596 441 G HA2 -0.397 3.585 3.960 0.036 0.000 0.295 441 G HA3 -0.397 3.585 3.960 0.036 0.000 0.295 441 G C 0.778 175.734 174.900 0.092 0.000 1.240 441 G CA 0.663 45.831 45.100 0.114 0.000 0.985 441 G HN 0.690 nan 8.290 nan 0.000 0.555 442 N N 1.505 120.282 118.700 0.128 0.000 2.364 442 N HA -0.031 4.731 4.740 0.036 0.000 0.183 442 N C 1.546 177.131 175.510 0.125 0.000 1.022 442 N CA 1.529 54.708 53.050 0.215 0.000 0.883 442 N CB -0.371 38.203 38.487 0.145 0.000 0.965 442 N HN 0.532 nan 8.380 nan 0.000 0.438 443 D N 0.623 121.039 120.400 0.028 0.000 2.309 443 D HA -0.077 4.585 4.640 0.036 0.000 0.212 443 D C 1.601 177.840 176.300 -0.101 0.000 0.968 443 D CA 0.460 54.454 54.000 -0.009 0.000 0.882 443 D CB -0.084 40.711 40.800 -0.008 0.000 0.918 443 D HN 0.341 nan 8.370 nan 0.000 0.503 444 R N -0.581 119.752 120.500 -0.278 0.000 2.237 444 R HA 0.006 4.368 4.340 0.036 0.000 0.219 444 R C 0.099 176.105 176.300 -0.490 0.000 1.080 444 R CA 0.471 56.284 56.100 -0.479 0.000 0.995 444 R CB 0.070 29.898 30.300 -0.788 0.000 0.875 444 R HN 0.102 nan 8.270 nan 0.000 0.462 445 F N 0.326 120.305 119.950 0.048 0.000 2.538 445 F HA 0.334 4.883 4.527 0.037 0.000 0.325 445 F C 0.192 175.986 175.800 -0.009 0.000 1.066 445 F CA -1.354 56.635 58.000 -0.019 0.000 0.946 445 F CB 1.528 40.489 39.000 -0.065 0.000 1.199 445 F HN -0.067 nan 8.300 nan 0.000 0.473 446 E N 0.318 120.605 120.200 0.144 0.000 2.449 446 E HA 0.844 5.215 4.350 0.036 0.000 0.278 446 E C -0.699 175.747 176.600 -0.258 0.000 0.992 446 E CA -1.310 55.114 56.400 0.039 0.000 0.807 446 E CB 2.499 32.301 29.700 0.170 0.000 1.350 446 E HN 0.965 nan 8.360 nan 0.000 0.462 447 G N -0.203 108.192 108.800 -0.674 0.000 2.361 447 G HA2 -0.145 3.836 3.960 0.036 0.000 0.331 447 G HA3 -0.145 3.836 3.960 0.036 0.000 0.331 447 G C -0.494 173.593 174.900 -1.355 0.000 1.324 447 G CA -0.318 43.858 45.100 -1.539 0.000 0.984 447 G HN 0.682 nan 8.290 nan 0.000 0.586 448 Y N -0.162 119.205 120.300 -1.555 0.000 2.114 448 Y HA -0.205 4.364 4.550 0.031 0.000 0.282 448 Y C 3.022 178.751 175.900 -0.286 0.000 1.165 448 Y CA 3.236 60.915 58.100 -0.702 0.000 1.148 448 Y CB -0.309 37.995 38.460 -0.261 0.000 0.972 448 Y HN 0.559 nan 8.280 nan 0.000 0.504 449 C N -0.194 119.107 119.300 0.001 0.000 2.450 449 C HA -0.109 4.372 4.460 0.036 0.000 0.279 449 C C 2.629 177.514 174.990 -0.176 0.000 1.335 449 C CA 0.396 59.383 59.018 -0.053 0.000 1.749 449 C CB -1.294 26.445 27.740 -0.002 0.000 1.963 449 C HN 0.585 nan 8.230 nan 0.000 0.501 450 L N 0.822 121.942 121.223 -0.172 0.000 2.093 450 L HA -0.079 4.283 4.340 0.036 0.000 0.208 450 L C 2.139 178.969 176.870 -0.066 0.000 1.085 450 L CA 1.975 56.762 54.840 -0.088 0.000 0.755 450 L CB -1.529 40.522 42.059 -0.014 0.000 0.904 450 L HN 0.316 nan 8.230 nan 0.000 0.435 451 D N -0.216 120.134 120.400 -0.083 0.000 2.117 451 D HA -0.175 4.487 4.640 0.036 0.000 0.197 451 D C 2.182 178.390 176.300 -0.153 0.000 0.987 451 D CA 0.724 54.702 54.000 -0.038 0.000 0.829 451 D CB -0.098 40.749 40.800 0.078 0.000 0.961 451 D HN 0.092 nan 8.370 nan 0.000 0.460 452 L N 0.521 121.568 121.223 -0.292 0.000 2.012 452 L HA -0.127 4.235 4.340 0.036 0.000 0.210 452 L C 2.126 178.853 176.870 -0.238 0.000 1.073 452 L CA 1.441 56.088 54.840 -0.322 0.000 0.748 452 L CB -0.611 41.179 42.059 -0.449 0.000 0.891 452 L HN 0.040 nan 8.230 nan 0.000 0.431 453 L N -0.818 120.252 121.223 -0.255 0.000 2.083 453 L HA -0.254 4.108 4.340 0.036 0.000 0.209 453 L C 2.592 179.314 176.870 -0.247 0.000 1.083 453 L CA 1.481 56.109 54.840 -0.355 0.000 0.752 453 L CB -0.457 41.242 42.059 -0.600 0.000 0.899 453 L HN 0.269 nan 8.230 nan 0.000 0.433 454 K N -0.565 119.787 120.400 -0.079 0.000 2.057 454 K HA -0.175 4.167 4.320 0.036 0.000 0.207 454 K C 2.057 178.620 176.600 -0.062 0.000 1.049 454 K CA 1.186 57.479 56.287 0.009 0.000 0.931 454 K CB -0.064 32.462 32.500 0.042 0.000 0.714 454 K HN 0.273 nan 8.250 nan 0.000 0.440 455 E N 0.999 121.147 120.200 -0.087 0.000 2.028 455 E HA -0.127 4.244 4.350 0.036 0.000 0.191 455 E C 2.221 178.760 176.600 -0.102 0.000 0.988 455 E CA 0.934 57.286 56.400 -0.081 0.000 0.799 455 E CB -0.243 29.411 29.700 -0.076 0.000 0.755 455 E HN 0.273 nan 8.360 nan 0.000 0.447 456 L N 1.543 122.693 121.223 -0.123 0.000 2.042 456 L HA -0.198 4.164 4.340 0.036 0.000 0.210 456 L C 2.733 179.464 176.870 -0.231 0.000 1.076 456 L CA 1.645 56.431 54.840 -0.090 0.000 0.749 456 L CB -0.679 41.370 42.059 -0.018 0.000 0.893 456 L HN 0.146 nan 8.230 nan 0.000 0.432 457 S N -0.653 114.742 115.700 -0.508 0.000 2.402 457 S HA -0.165 4.327 4.470 0.036 0.000 0.229 457 S C 1.743 176.048 174.600 -0.492 0.000 1.021 457 S CA 1.347 58.917 58.200 -1.050 0.000 0.974 457 S CB -0.531 62.158 63.200 -0.852 0.000 0.800 457 S HN 0.354 nan 8.310 nan 0.000 0.484 458 N N 1.837 120.394 118.700 -0.239 0.000 2.120 458 N HA 0.108 4.869 4.740 0.036 0.000 0.188 458 N C 1.561 177.021 175.510 -0.084 0.000 1.024 458 N CA 1.575 54.551 53.050 -0.123 0.000 0.852 458 N CB -0.497 37.948 38.487 -0.071 0.000 1.003 458 N HN 0.511 nan 8.380 nan 0.000 0.424 459 I N -0.305 120.223 120.570 -0.070 0.000 2.439 459 I HA -0.136 4.055 4.170 0.036 0.000 0.251 459 I C 1.304 177.439 176.117 0.029 0.000 1.139 459 I CA 0.810 62.104 61.300 -0.010 0.000 1.438 459 I CB 0.043 38.049 38.000 0.009 0.000 1.085 459 I HN 0.096 nan 8.210 nan 0.000 0.427 460 L N -0.210 121.035 121.223 0.037 0.000 2.590 460 L HA 0.334 4.696 4.340 0.036 0.000 0.227 460 L C 1.170 178.168 176.870 0.214 0.000 1.099 460 L CA 0.334 55.285 54.840 0.185 0.000 0.872 460 L CB 0.049 42.351 42.059 0.405 0.000 1.088 460 L HN 0.371 nan 8.230 nan 0.000 0.479 461 G N 1.402 110.237 108.800 0.059 0.000 2.303 461 G HA2 -0.275 3.707 3.960 0.036 0.000 0.260 461 G HA3 -0.275 3.707 3.960 0.036 0.000 0.260 461 G C -0.223 174.789 174.900 0.187 0.000 1.106 461 G CA 0.157 45.307 45.100 0.083 0.000 0.900 461 G HN 0.334 nan 8.290 nan 0.000 0.495 462 F N -1.287 118.716 119.950 0.088 0.000 2.613 462 F HA 0.863 5.408 4.527 0.029 0.000 0.314 462 F C 0.002 175.867 175.800 0.108 0.000 1.075 462 F CA -1.997 56.055 58.000 0.087 0.000 0.945 462 F CB 1.142 40.182 39.000 0.068 0.000 1.310 462 F HN 0.306 nan 8.300 nan 0.000 0.467 463 I N 0.601 121.347 120.570 0.294 0.000 2.947 463 I HA 0.842 5.034 4.170 0.036 0.000 0.314 463 I C -1.527 174.798 176.117 0.346 0.000 1.028 463 I CA -1.316 60.072 61.300 0.147 0.000 1.077 463 I CB 2.143 40.117 38.000 -0.043 0.000 1.274 463 I HN 0.862 nan 8.210 nan 0.000 0.485 464 Y N -0.630 119.776 120.300 0.176 0.000 2.597 464 Y HA 0.690 5.263 4.550 0.039 0.000 0.340 464 Y C -1.857 174.088 175.900 0.075 0.000 1.097 464 Y CA -1.404 56.780 58.100 0.141 0.000 1.037 464 Y CB 1.020 39.608 38.460 0.214 0.000 1.305 464 Y HN 0.385 nan 8.280 nan 0.000 0.463 465 D N 1.545 122.061 120.400 0.193 0.000 2.481 465 D HA 0.412 5.074 4.640 0.036 0.000 0.246 465 D C -1.030 175.367 176.300 0.161 0.000 1.109 465 D CA -0.367 53.709 54.000 0.127 0.000 0.845 465 D CB 2.505 43.347 40.800 0.069 0.000 1.160 465 D HN 0.495 nan 8.370 nan 0.000 0.534 466 V N 3.594 123.625 119.914 0.195 0.000 2.455 466 V HA 0.213 4.355 4.120 0.036 0.000 0.273 466 V C 0.404 176.530 176.094 0.052 0.000 1.045 466 V CA -0.113 62.246 62.300 0.099 0.000 0.976 466 V CB 0.566 32.444 31.823 0.092 0.000 0.993 466 V HN 0.259 nan 8.190 nan 0.000 0.475 467 K N 5.741 126.117 120.400 -0.040 0.000 2.502 467 K HA 0.525 4.866 4.320 0.036 0.000 0.254 467 K C -0.963 175.572 176.600 -0.108 0.000 0.947 467 K CA -0.673 55.599 56.287 -0.025 0.000 0.834 467 K CB 2.138 34.635 32.500 -0.004 0.000 1.112 467 K HN 0.506 nan 8.250 nan 0.000 0.427 468 L N 2.591 123.750 121.223 -0.105 0.000 2.490 468 L HA 0.075 4.436 4.340 0.036 0.000 0.274 468 L C 0.704 177.519 176.870 -0.092 0.000 1.201 468 L CA -0.376 54.377 54.840 -0.145 0.000 0.869 468 L CB 0.650 42.659 42.059 -0.084 0.000 1.123 468 L HN 0.373 nan 8.230 nan 0.000 0.484 469 V N 7.005 126.843 119.914 -0.127 0.000 2.509 469 V HA -0.002 4.140 4.120 0.036 0.000 0.297 469 V C -1.138 174.923 176.094 -0.055 0.000 1.014 469 V CA -0.812 61.430 62.300 -0.097 0.000 1.127 469 V CB 1.095 32.837 31.823 -0.134 0.000 0.925 469 V HN 0.668 nan 8.190 nan 0.000 0.480 470 P HA -0.151 nan 4.420 nan 0.000 0.216 470 P C 0.946 178.246 177.300 -0.001 0.000 1.153 470 P CA 1.682 64.780 63.100 -0.004 0.000 0.858 470 P CB 0.054 31.756 31.700 0.004 0.000 0.789 471 D N -1.903 118.495 120.400 -0.003 0.000 2.340 471 D HA 0.072 4.734 4.640 0.036 0.000 0.220 471 D C 1.289 177.590 176.300 0.002 0.000 1.039 471 D CA 0.601 54.606 54.000 0.008 0.000 0.866 471 D CB -1.132 39.681 40.800 0.021 0.000 0.913 471 D HN 0.196 nan 8.370 nan 0.000 0.523 472 G N 0.241 109.025 108.800 -0.027 0.000 2.179 472 G HA2 -0.331 3.651 3.960 0.036 0.000 0.257 472 G HA3 -0.331 3.651 3.960 0.036 0.000 0.257 472 G C -0.010 174.860 174.900 -0.049 0.000 1.010 472 G CA 0.548 45.621 45.100 -0.045 0.000 0.736 472 G HN 0.518 nan 8.290 nan 0.000 0.513 473 K N -1.730 118.642 120.400 -0.047 0.000 2.267 473 K HA 0.624 4.965 4.320 0.036 0.000 0.246 473 K C 0.608 177.178 176.600 -0.050 0.000 0.954 473 K CA -1.103 55.195 56.287 0.017 0.000 0.824 473 K CB 1.271 33.824 32.500 0.088 0.000 1.167 473 K HN 0.009 nan 8.250 nan 0.000 0.431 474 Y N 0.598 120.927 120.300 0.048 0.000 2.153 474 Y HA 0.086 4.657 4.550 0.034 0.000 0.289 474 Y C 1.128 177.086 175.900 0.096 0.000 1.119 474 Y CA 1.152 59.281 58.100 0.048 0.000 1.116 474 Y CB 0.506 38.996 38.460 0.050 0.000 1.004 474 Y HN 0.772 nan 8.280 nan 0.000 0.501 475 G N -0.785 108.211 108.800 0.327 0.000 2.220 475 G HA2 0.475 4.456 3.960 0.036 0.000 0.232 475 G HA3 0.475 4.456 3.960 0.036 0.000 0.232 475 G C -1.782 173.380 174.900 0.438 0.000 1.680 475 G CA -0.488 44.829 45.100 0.361 0.000 0.922 475 G HN 0.442 nan 8.290 nan 0.000 0.723 476 A N 1.926 124.920 122.820 0.289 0.000 2.566 476 A HA 0.970 5.311 4.320 0.036 0.000 0.292 476 A C -0.304 176.998 177.584 -0.471 0.000 1.112 476 A CA -0.339 51.677 52.037 -0.034 0.000 0.707 476 A CB 1.727 20.720 19.000 -0.012 0.000 1.302 476 A HN 1.623 nan 8.150 nan 0.000 0.409 477 Q N 0.818 120.034 119.800 -0.974 0.000 2.274 477 Q HA 0.555 4.916 4.340 0.036 0.000 0.260 477 Q C -0.337 175.393 176.000 -0.450 0.000 0.974 477 Q CA -0.902 54.299 55.803 -1.003 0.000 0.876 477 Q CB 1.339 29.135 28.738 -1.570 0.000 1.297 477 Q HN 0.786 nan 8.270 nan 0.000 0.446 478 N N 1.702 120.226 118.700 -0.293 0.000 2.431 478 N HA 0.051 4.813 4.740 0.036 0.000 0.289 478 N C -0.199 175.235 175.510 -0.127 0.000 1.277 478 N CA -0.271 52.691 53.050 -0.147 0.000 0.972 478 N CB 0.222 38.661 38.487 -0.081 0.000 1.143 478 N HN 0.553 nan 8.380 nan 0.000 0.578 479 D N -1.321 119.040 120.400 -0.064 0.000 2.178 479 D HA -0.095 4.567 4.640 0.036 0.000 0.201 479 D C 1.553 177.828 176.300 -0.041 0.000 0.980 479 D CA 2.279 56.254 54.000 -0.042 0.000 0.842 479 D CB -0.627 40.165 40.800 -0.013 0.000 0.948 479 D HN 0.789 nan 8.370 nan 0.000 0.472 480 K N 0.449 120.825 120.400 -0.041 0.000 2.486 480 K HA 0.275 4.617 4.320 0.036 0.000 0.194 480 K C 1.588 178.169 176.600 -0.033 0.000 1.033 480 K CA 0.945 57.216 56.287 -0.026 0.000 1.004 480 K CB -0.771 31.720 32.500 -0.014 0.000 0.798 480 K HN 0.314 nan 8.250 nan 0.000 0.495 481 G N 0.523 109.275 108.800 -0.080 0.000 2.132 481 G HA2 -0.221 3.760 3.960 0.036 0.000 0.234 481 G HA3 -0.221 3.760 3.960 0.036 0.000 0.234 481 G C -0.263 174.580 174.900 -0.096 0.000 0.989 481 G CA 0.215 45.257 45.100 -0.096 0.000 0.676 481 G HN 0.647 nan 8.290 nan 0.000 0.522 482 E N -0.699 119.436 120.200 -0.109 0.000 2.227 482 E HA 0.478 4.850 4.350 0.036 0.000 0.282 482 E C -0.125 176.410 176.600 -0.107 0.000 1.015 482 E CA -0.752 55.635 56.400 -0.021 0.000 0.823 482 E CB 0.859 30.563 29.700 0.006 0.000 1.081 482 E HN 0.373 nan 8.360 nan 0.000 0.396 483 W N 2.451 123.759 121.300 0.013 0.000 2.415 483 W HA 0.203 4.886 4.660 0.039 0.000 0.355 483 W C 0.580 177.109 176.519 0.015 0.000 1.161 483 W CA -0.196 57.158 57.345 0.015 0.000 1.315 483 W CB 0.746 30.209 29.460 0.005 0.000 1.261 483 W HN 0.568 nan 8.180 nan 0.000 0.636 484 N N -0.009 118.867 118.700 0.294 0.000 3.283 484 N HA 0.769 5.531 4.740 0.036 0.000 0.338 484 N C 0.369 175.987 175.510 0.179 0.000 1.517 484 N CA -0.109 53.049 53.050 0.179 0.000 0.733 484 N CB -0.027 38.526 38.487 0.111 0.000 1.797 484 N HN 0.736 nan 8.380 nan 0.000 0.637 485 G N -0.364 108.497 108.800 0.102 0.000 2.601 485 G HA2 -0.322 3.660 3.960 0.036 0.000 0.261 485 G HA3 -0.322 3.660 3.960 0.036 0.000 0.261 485 G C 0.643 175.551 174.900 0.015 0.000 1.289 485 G CA 0.613 45.747 45.100 0.057 0.000 0.920 485 G HN 0.673 nan 8.290 nan 0.000 0.571 486 M N -0.447 119.136 119.600 -0.028 0.000 2.213 486 M HA -0.085 4.417 4.480 0.036 0.000 0.263 486 M C 2.770 179.019 176.300 -0.085 0.000 1.062 486 M CA 1.834 57.088 55.300 -0.076 0.000 1.105 486 M CB -0.457 32.077 32.600 -0.110 0.000 1.385 486 M HN 0.379 nan 8.290 nan 0.000 0.417 487 V N 0.698 120.581 119.914 -0.052 0.000 2.287 487 V HA -0.310 3.831 4.120 0.036 0.000 0.248 487 V C 2.338 178.330 176.094 -0.169 0.000 1.053 487 V CA 2.036 64.230 62.300 -0.177 0.000 1.027 487 V CB -0.834 30.856 31.823 -0.222 0.000 0.646 487 V HN 0.497 nan 8.190 nan 0.000 0.447 488 K N -0.161 120.234 120.400 -0.009 0.000 2.097 488 K HA -0.221 4.121 4.320 0.036 0.000 0.206 488 K C 2.145 178.725 176.600 -0.033 0.000 1.049 488 K CA 1.537 57.839 56.287 0.023 0.000 0.933 488 K CB -0.107 32.458 32.500 0.109 0.000 0.717 488 K HN 0.405 nan 8.250 nan 0.000 0.442 489 E N 0.974 121.144 120.200 -0.050 0.000 2.118 489 E HA -0.193 4.179 4.350 0.036 0.000 0.195 489 E C 2.110 178.643 176.600 -0.111 0.000 0.992 489 E CA 1.052 57.413 56.400 -0.066 0.000 0.804 489 E CB -0.183 29.471 29.700 -0.076 0.000 0.741 489 E HN 0.408 nan 8.360 nan 0.000 0.458 490 L N 0.196 121.318 121.223 -0.170 0.000 2.044 490 L HA -0.092 4.269 4.340 0.036 0.000 0.205 490 L C 2.596 179.308 176.870 -0.264 0.000 1.075 490 L CA 0.721 55.410 54.840 -0.253 0.000 0.747 490 L CB -0.405 41.472 42.059 -0.303 0.000 0.903 490 L HN 0.059 nan 8.230 nan 0.000 0.435 491 I N 0.205 120.653 120.570 -0.203 0.000 2.208 491 I HA -0.305 3.887 4.170 0.036 0.000 0.245 491 I C 1.338 177.471 176.117 0.027 0.000 1.097 491 I CA 1.318 62.543 61.300 -0.125 0.000 1.363 491 I CB -0.294 37.627 38.000 -0.131 0.000 1.051 491 I HN 0.266 nan 8.210 nan 0.000 0.413 492 D N -0.568 119.846 120.400 0.023 0.000 2.328 492 D HA -0.003 4.659 4.640 0.036 0.000 0.226 492 D C 0.273 176.666 176.300 0.154 0.000 1.066 492 D CA 0.280 54.331 54.000 0.085 0.000 0.861 492 D CB -0.281 40.545 40.800 0.044 0.000 0.912 492 D HN 0.310 nan 8.370 nan 0.000 0.521 493 H N -0.083 118.954 119.070 -0.055 0.000 2.713 493 H HA -0.165 4.413 4.556 0.037 0.000 0.311 493 H C 0.911 176.213 175.328 -0.043 0.000 1.175 493 H CA 0.226 56.243 56.048 -0.051 0.000 1.143 493 H CB -0.377 29.362 29.762 -0.039 0.000 1.434 493 H HN 0.187 nan 8.280 nan 0.000 0.418 494 R N -0.382 120.128 120.500 0.017 0.000 2.246 494 R HA 0.344 4.705 4.340 0.036 0.000 0.199 494 R C 1.073 177.352 176.300 -0.035 0.000 0.984 494 R CA 0.932 57.031 56.100 -0.002 0.000 1.015 494 R CB 0.742 31.035 30.300 -0.010 0.000 0.930 494 R HN 0.337 nan 8.270 nan 0.000 0.475 495 A N 0.245 123.019 122.820 -0.076 0.000 2.498 495 A HA 0.427 4.769 4.320 0.036 0.000 0.298 495 A C -0.221 177.273 177.584 -0.150 0.000 1.075 495 A CA -0.727 51.247 52.037 -0.106 0.000 0.714 495 A CB 1.609 20.538 19.000 -0.119 0.000 1.299 495 A HN -0.079 nan 8.150 nan 0.000 0.407 496 D N 0.092 120.390 120.400 -0.169 0.000 2.183 496 D HA 0.141 4.803 4.640 0.036 0.000 0.205 496 D C 0.095 176.246 176.300 -0.248 0.000 0.962 496 D CA 1.373 55.239 54.000 -0.222 0.000 0.849 496 D CB 0.250 40.855 40.800 -0.325 0.000 0.978 496 D HN 0.437 nan 8.370 nan 0.000 0.488 497 L N -0.099 120.983 121.223 -0.235 0.000 2.434 497 L HA 0.572 4.934 4.340 0.036 0.000 0.260 497 L C -1.021 175.746 176.870 -0.171 0.000 0.983 497 L CA -1.055 53.660 54.840 -0.209 0.000 0.820 497 L CB 2.485 44.404 42.059 -0.234 0.000 1.361 497 L HN -0.260 nan 8.230 nan 0.000 0.410 498 A N 2.328 125.060 122.820 -0.146 0.000 2.273 498 A HA 0.746 5.087 4.320 0.036 0.000 0.315 498 A C -0.773 176.769 177.584 -0.071 0.000 1.256 498 A CA -0.453 51.511 52.037 -0.121 0.000 0.851 498 A CB 1.080 20.007 19.000 -0.122 0.000 1.172 498 A HN 0.371 nan 8.150 nan 0.000 0.508 499 V N 2.167 122.023 119.914 -0.096 0.000 2.325 499 V HA 0.769 4.911 4.120 0.036 0.000 0.280 499 V C 0.284 176.328 176.094 -0.084 0.000 1.016 499 V CA 0.421 62.676 62.300 -0.076 0.000 0.818 499 V CB 0.340 32.074 31.823 -0.149 0.000 1.019 499 V HN 1.428 nan 8.190 nan 0.000 0.434 500 A N 6.379 129.192 122.820 -0.013 0.000 2.540 500 A HA 0.856 5.198 4.320 0.036 0.000 0.291 500 A C -3.088 174.411 177.584 -0.143 0.000 1.083 500 A CA -1.058 50.927 52.037 -0.088 0.000 0.650 500 A CB 1.603 20.527 19.000 -0.126 0.000 1.292 500 A HN 0.428 nan 8.150 nan 0.000 0.435 501 P HA 0.307 nan 4.420 nan 0.000 0.241 501 P C -0.892 175.876 177.300 -0.886 0.000 1.760 501 P CA 0.268 62.556 63.100 -1.353 0.000 1.081 501 P CB -0.338 30.271 31.700 -1.818 0.000 1.975 502 L N 2.785 123.786 121.223 -0.371 0.000 2.265 502 L HA 0.372 4.733 4.340 0.036 0.000 0.289 502 L C -0.022 176.931 176.870 0.137 0.000 1.033 502 L CA -0.002 54.870 54.840 0.052 0.000 0.814 502 L CB 1.111 43.299 42.059 0.216 0.000 1.203 502 L HN -0.025 nan 8.230 nan 0.000 0.423 503 T N 6.380 121.018 114.554 0.139 0.000 2.814 503 T HA 0.375 4.747 4.350 0.036 0.000 0.297 503 T C 0.476 175.043 174.700 -0.222 0.000 0.956 503 T CA 0.025 62.162 62.100 0.061 0.000 1.123 503 T CB 0.101 68.995 68.868 0.044 0.000 0.902 503 T HN 0.406 nan 8.240 nan 0.000 0.528 504 I N 4.649 124.881 120.570 -0.563 0.000 2.421 504 I HA 0.206 4.398 4.170 0.036 0.000 0.291 504 I C 1.093 176.931 176.117 -0.465 0.000 1.089 504 I CA -0.088 60.555 61.300 -1.095 0.000 1.354 504 I CB 0.040 37.509 38.000 -0.886 0.000 1.413 504 I HN 0.687 nan 8.210 nan 0.000 0.513 505 T N 1.862 116.257 114.554 -0.266 0.000 2.906 505 T HA 0.248 4.619 4.350 0.036 0.000 0.295 505 T C 0.631 175.398 174.700 0.113 0.000 1.075 505 T CA -0.698 61.402 62.100 0.001 0.000 1.005 505 T CB 1.417 70.344 68.868 0.099 0.000 1.136 505 T HN 0.506 nan 8.240 nan 0.000 0.498 506 Y N 2.459 122.774 120.300 0.026 0.000 2.114 506 Y HA -0.144 4.426 4.550 0.034 0.000 0.282 506 Y C 2.004 177.965 175.900 0.102 0.000 1.165 506 Y CA 2.082 60.212 58.100 0.050 0.000 1.148 506 Y CB -0.788 37.688 38.460 0.026 0.000 0.972 506 Y HN 0.454 nan 8.280 nan 0.000 0.504 507 V N 0.922 120.906 119.914 0.115 0.000 2.407 507 V HA -0.281 3.860 4.120 0.036 0.000 0.248 507 V C 2.380 178.557 176.094 0.138 0.000 1.055 507 V CA 2.316 64.670 62.300 0.091 0.000 1.049 507 V CB -0.654 31.344 31.823 0.291 0.000 0.662 507 V HN 0.356 nan 8.190 nan 0.000 0.455 508 R N -0.044 120.558 120.500 0.169 0.000 2.090 508 R HA -0.133 4.229 4.340 0.036 0.000 0.228 508 R C 2.335 178.638 176.300 0.005 0.000 1.110 508 R CA 1.234 57.345 56.100 0.018 0.000 0.973 508 R CB -0.250 30.191 30.300 0.236 0.000 0.869 508 R HN 0.436 nan 8.270 nan 0.000 0.440 509 E N 1.335 121.623 120.200 0.146 0.000 2.265 509 E HA -0.145 4.226 4.350 0.036 0.000 0.196 509 E C 1.177 177.746 176.600 -0.051 0.000 0.996 509 E CA 1.311 57.783 56.400 0.120 0.000 0.832 509 E CB 0.118 29.905 29.700 0.145 0.000 0.756 509 E HN 0.150 nan 8.360 nan 0.000 0.491 510 K N -0.606 119.715 120.400 -0.132 0.000 2.365 510 K HA -0.031 4.310 4.320 0.036 0.000 0.199 510 K C 1.629 178.156 176.600 -0.122 0.000 1.045 510 K CA 1.215 57.416 56.287 -0.142 0.000 0.962 510 K CB 0.401 32.786 32.500 -0.192 0.000 0.759 510 K HN 0.229 nan 8.250 nan 0.000 0.469 511 V N -1.961 117.840 119.914 -0.188 0.000 3.612 511 V HA 0.276 4.417 4.120 0.036 0.000 0.268 511 V C 0.580 176.490 176.094 -0.307 0.000 1.365 511 V CA -0.437 61.713 62.300 -0.251 0.000 1.044 511 V CB -0.343 31.252 31.823 -0.381 0.000 0.820 511 V HN 0.145 nan 8.190 nan 0.000 0.444 512 I N -3.005 117.363 120.570 -0.336 0.000 3.264 512 I HA 0.760 4.951 4.170 0.036 0.000 0.315 512 I C -1.546 174.387 176.117 -0.307 0.000 1.154 512 I CA -0.829 60.246 61.300 -0.375 0.000 0.962 512 I CB 2.124 39.793 38.000 -0.551 0.000 1.265 512 I HN -0.229 nan 8.210 nan 0.000 0.463 513 D N 1.907 122.130 120.400 -0.294 0.000 2.193 513 D HA 0.505 5.167 4.640 0.036 0.000 0.244 513 D C -1.254 174.902 176.300 -0.241 0.000 1.064 513 D CA 0.234 54.130 54.000 -0.172 0.000 0.845 513 D CB 1.695 42.440 40.800 -0.093 0.000 1.148 513 D HN 0.278 nan 8.370 nan 0.000 0.464 514 F N 0.679 120.608 119.950 -0.035 0.000 2.458 514 F HA 0.229 4.775 4.527 0.031 0.000 0.330 514 F C 1.335 177.145 175.800 0.016 0.000 1.082 514 F CA -0.786 57.208 58.000 -0.010 0.000 0.995 514 F CB 1.323 40.317 39.000 -0.010 0.000 1.170 514 F HN 0.140 nan 8.300 nan 0.000 0.478 515 S N 2.497 118.355 115.700 0.263 0.000 2.596 515 S HA 0.245 4.737 4.470 0.036 0.000 0.260 515 S C 0.033 174.738 174.600 0.176 0.000 1.336 515 S CA -0.999 57.318 58.200 0.196 0.000 0.993 515 S CB 0.443 63.766 63.200 0.205 0.000 0.923 515 S HN 0.474 nan 8.310 nan 0.000 0.567 516 K N 1.635 122.112 120.400 0.128 0.000 2.397 516 K HA 0.171 4.512 4.320 0.036 0.000 0.265 516 K C -2.280 174.377 176.600 0.095 0.000 0.982 516 K CA -1.123 55.216 56.287 0.087 0.000 0.931 516 K CB -0.417 32.129 32.500 0.076 0.000 0.943 516 K HN 0.554 nan 8.250 nan 0.000 0.501 517 P HA 0.014 nan 4.420 nan 0.000 0.271 517 P C -0.067 177.270 177.300 0.062 0.000 1.218 517 P CA 0.048 63.114 63.100 -0.057 0.000 0.780 517 P CB 0.164 31.780 31.700 -0.139 0.000 0.901 518 F N -0.031 119.989 119.950 0.117 0.000 2.704 518 F HA 0.551 5.092 4.527 0.023 0.000 0.304 518 F C 0.508 176.401 175.800 0.154 0.000 1.094 518 F CA -0.410 57.686 58.000 0.159 0.000 1.275 518 F CB 0.409 39.549 39.000 0.233 0.000 1.073 518 F HN 0.099 nan 8.300 nan 0.000 0.586 519 M N 1.354 120.870 119.600 -0.141 0.000 2.490 519 M HA 0.400 4.902 4.480 0.036 0.000 0.286 519 M C -1.490 174.611 176.300 -0.332 0.000 1.185 519 M CA -0.405 54.813 55.300 -0.136 0.000 0.912 519 M CB 2.321 34.894 32.600 -0.045 0.000 1.744 519 M HN 0.152 nan 8.290 nan 0.000 0.494 520 T N 2.449 116.831 114.554 -0.286 0.000 2.924 520 T HA 0.928 5.299 4.350 0.036 0.000 0.291 520 T C -0.855 173.634 174.700 -0.351 0.000 1.045 520 T CA -0.736 61.165 62.100 -0.332 0.000 1.015 520 T CB 1.745 70.486 68.868 -0.212 0.000 1.103 520 T HN 0.822 nan 8.240 nan 0.000 0.496 521 L N -2.028 118.978 121.223 -0.362 0.000 3.041 521 L HA 0.977 5.339 4.340 0.036 0.000 0.278 521 L C -0.601 176.113 176.870 -0.261 0.000 1.051 521 L CA -0.892 53.763 54.840 -0.309 0.000 0.957 521 L CB 0.972 42.789 42.059 -0.403 0.000 1.538 521 L HN 1.203 nan 8.230 nan 0.000 0.393 522 G N -0.186 108.490 108.800 -0.207 0.000 2.692 522 G HA2 0.648 4.630 3.960 0.036 0.000 0.291 522 G HA3 0.648 4.630 3.960 0.036 0.000 0.291 522 G C -1.301 173.478 174.900 -0.202 0.000 1.423 522 G CA -0.816 44.154 45.100 -0.216 0.000 0.843 522 G HN 0.610 nan 8.290 nan 0.000 0.486 523 I N 1.231 121.631 120.570 -0.284 0.000 2.588 523 I HA 0.377 4.569 4.170 0.036 0.000 0.283 523 I C 0.856 176.865 176.117 -0.181 0.000 1.119 523 I CA 0.524 61.670 61.300 -0.257 0.000 1.419 523 I CB 1.399 39.125 38.000 -0.455 0.000 1.394 523 I HN 0.447 nan 8.210 nan 0.000 0.562 524 S N 5.716 121.363 115.700 -0.089 0.000 2.903 524 S HA 0.698 5.190 4.470 0.036 0.000 0.314 524 S C -0.911 173.682 174.600 -0.013 0.000 1.177 524 S CA -0.661 57.509 58.200 -0.049 0.000 0.859 524 S CB 1.114 64.297 63.200 -0.027 0.000 1.265 524 S HN 0.381 nan 8.310 nan 0.000 0.584 525 I N 2.110 122.681 120.570 0.001 0.000 2.433 525 I HA 0.495 4.687 4.170 0.036 0.000 0.292 525 I C -1.147 175.002 176.117 0.053 0.000 1.001 525 I CA -0.674 60.631 61.300 0.009 0.000 1.119 525 I CB 1.821 39.806 38.000 -0.024 0.000 1.289 525 I HN 0.407 nan 8.210 nan 0.000 0.438 526 L N 7.814 129.086 121.223 0.081 0.000 2.282 526 L HA 0.565 4.926 4.340 0.036 0.000 0.288 526 L C -1.330 175.666 176.870 0.211 0.000 1.033 526 L CA 0.051 54.966 54.840 0.125 0.000 0.807 526 L CB 0.818 42.953 42.059 0.127 0.000 1.209 526 L HN 0.503 nan 8.230 nan 0.000 0.423 527 Y N 3.782 124.100 120.300 0.029 0.000 2.728 527 Y HA 0.582 5.154 4.550 0.036 0.000 0.330 527 Y C -0.389 175.535 175.900 0.040 0.000 1.234 527 Y CA -1.289 56.831 58.100 0.033 0.000 1.070 527 Y CB 1.388 39.855 38.460 0.011 0.000 1.300 527 Y HN 0.589 nan 8.280 nan 0.000 0.467 528 R N 1.670 121.630 120.500 -0.901 0.000 2.580 528 R HA 0.371 4.732 4.340 0.036 0.000 0.267 528 R C -0.509 175.618 176.300 -0.287 0.000 1.125 528 R CA -0.759 55.009 56.100 -0.553 0.000 1.188 528 R CB 0.603 30.523 30.300 -0.633 0.000 1.155 528 R HN 0.550 nan 8.270 nan 0.000 0.586 653 I N 1.601 122.178 120.570 0.012 0.000 2.533 653 I HA 0.076 4.267 4.170 0.036 0.000 0.284 653 I C 0.867 176.984 176.117 -0.001 0.000 1.109 653 I CA 0.576 61.867 61.300 -0.015 0.000 1.412 653 I CB 0.856 38.823 38.000 -0.055 0.000 1.396 653 I HN -0.053 nan 8.210 nan 0.000 0.543 654 D N 3.308 123.702 120.400 -0.009 0.000 2.520 654 D HA 0.102 4.764 4.640 0.036 0.000 0.223 654 D C -0.114 176.184 176.300 -0.004 0.000 1.186 654 D CA 0.157 54.157 54.000 -0.000 0.000 0.821 654 D CB 0.662 41.463 40.800 0.002 0.000 1.072 654 D HN 0.609 nan 8.370 nan 0.000 0.518 655 S N -1.948 113.742 115.700 -0.017 0.000 2.615 655 S HA 0.602 5.094 4.470 0.036 0.000 0.268 655 S C 0.933 175.517 174.600 -0.027 0.000 1.146 655 S CA -0.290 57.905 58.200 -0.009 0.000 0.818 655 S CB 0.846 64.047 63.200 0.001 0.000 1.111 655 S HN -0.078 nan 8.310 nan 0.000 0.465 656 A N 0.967 123.795 122.820 0.014 0.000 1.902 656 A HA -0.058 4.284 4.320 0.036 0.000 0.217 656 A C 1.626 179.204 177.584 -0.010 0.000 1.181 656 A CA 2.214 54.264 52.037 0.021 0.000 0.623 656 A CB -1.341 17.797 19.000 0.229 0.000 0.818 656 A HN 0.841 nan 8.150 nan 0.000 0.443 657 D N 0.349 120.755 120.400 0.010 0.000 2.116 657 D HA -0.147 4.514 4.640 0.036 0.000 0.193 657 D C 1.431 177.700 176.300 -0.051 0.000 0.998 657 D CA 1.601 55.586 54.000 -0.025 0.000 0.836 657 D CB -0.421 40.363 40.800 -0.026 0.000 0.951 657 D HN 0.404 nan 8.370 nan 0.000 0.449 658 D N -0.126 120.242 120.400 -0.052 0.000 2.117 658 D HA -0.121 4.541 4.640 0.036 0.000 0.197 658 D C 2.142 178.382 176.300 -0.101 0.000 0.987 658 D CA 0.321 54.284 54.000 -0.062 0.000 0.829 658 D CB -0.404 40.366 40.800 -0.050 0.000 0.961 658 D HN 0.132 nan 8.370 nan 0.000 0.460 659 L N 0.802 121.935 121.223 -0.151 0.000 2.046 659 L HA -0.064 4.298 4.340 0.036 0.000 0.208 659 L C 2.081 178.783 176.870 -0.279 0.000 1.077 659 L CA 1.769 56.459 54.840 -0.249 0.000 0.747 659 L CB -0.676 41.163 42.059 -0.367 0.000 0.896 659 L HN -0.018 nan 8.230 nan 0.000 0.432 660 A N -0.994 121.671 122.820 -0.259 0.000 1.969 660 A HA -0.213 4.128 4.320 0.036 0.000 0.218 660 A C 2.448 179.984 177.584 -0.079 0.000 1.169 660 A CA 1.783 53.720 52.037 -0.166 0.000 0.635 660 A CB -0.516 18.437 19.000 -0.077 0.000 0.810 660 A HN 0.489 nan 8.150 nan 0.000 0.445 661 K N -0.110 120.246 120.400 -0.074 0.000 2.076 661 K HA -0.098 4.243 4.320 0.036 0.000 0.204 661 K C 0.964 177.533 176.600 -0.052 0.000 1.051 661 K CA 0.923 57.181 56.287 -0.049 0.000 0.949 661 K CB -0.136 32.339 32.500 -0.041 0.000 0.726 661 K HN 0.730 nan 8.250 nan 0.000 0.443 662 Q N -0.059 119.701 119.800 -0.065 0.000 2.443 662 Q HA 0.028 4.390 4.340 0.036 0.000 0.232 662 Q C 0.192 176.150 176.000 -0.070 0.000 1.026 662 Q CA 0.522 56.290 55.803 -0.058 0.000 0.924 662 Q CB 0.809 29.510 28.738 -0.061 0.000 1.256 662 Q HN 0.115 nan 8.270 nan 0.000 0.519 663 T N -5.137 109.387 114.554 -0.050 0.000 3.170 663 T HA 0.388 4.759 4.350 0.036 0.000 0.288 663 T C 1.057 175.744 174.700 -0.021 0.000 0.992 663 T CA 0.008 62.082 62.100 -0.044 0.000 0.909 663 T CB 0.066 68.925 68.868 -0.016 0.000 1.133 663 T HN 0.641 nan 8.240 nan 0.000 0.530 664 K N 1.404 121.790 120.400 -0.023 0.000 2.168 664 K HA 0.566 4.907 4.320 0.036 0.000 0.201 664 K C 0.793 177.396 176.600 0.005 0.000 1.049 664 K CA 0.429 56.717 56.287 0.002 0.000 0.974 664 K CB -0.289 32.216 32.500 0.008 0.000 0.792 664 K HN 0.621 nan 8.250 nan 0.000 0.463 665 I N 1.584 122.129 120.570 -0.042 0.000 2.359 665 I HA 0.229 4.420 4.170 0.036 0.000 0.294 665 I C 0.296 176.386 176.117 -0.046 0.000 0.987 665 I CA -0.739 60.520 61.300 -0.068 0.000 1.225 665 I CB 1.946 39.784 38.000 -0.270 0.000 1.366 665 I HN 0.446 nan 8.210 nan 0.000 0.466 666 E N 6.139 126.363 120.200 0.041 0.000 2.345 666 E HA 0.371 4.742 4.350 0.036 0.000 0.259 666 E C -1.623 174.951 176.600 -0.043 0.000 1.117 666 E CA -0.354 56.096 56.400 0.083 0.000 0.913 666 E CB 1.180 31.051 29.700 0.286 0.000 1.057 666 E HN 0.503 nan 8.360 nan 0.000 0.432 667 Y N -1.251 119.034 120.300 -0.025 0.000 2.656 667 Y HA 0.731 5.303 4.550 0.036 0.000 0.334 667 Y C -0.293 175.513 175.900 -0.156 0.000 1.179 667 Y CA -0.552 57.288 58.100 -0.432 0.000 1.050 667 Y CB 1.251 39.488 38.460 -0.371 0.000 1.308 667 Y HN 0.630 nan 8.280 nan 0.000 0.456 668 G N -0.015 108.736 108.800 -0.082 0.000 2.494 668 G HA2 0.786 4.767 3.960 0.036 0.000 0.308 668 G HA3 0.786 4.767 3.960 0.036 0.000 0.308 668 G C -1.980 173.016 174.900 0.160 0.000 1.263 668 G CA -0.378 44.822 45.100 0.166 0.000 0.840 668 G HN 1.476 nan 8.290 nan 0.000 0.479 669 A N -1.503 121.456 122.820 0.231 0.000 2.583 669 A HA 0.779 5.121 4.320 0.036 0.000 0.289 669 A C -0.827 176.887 177.584 0.218 0.000 1.151 669 A CA -0.424 51.741 52.037 0.213 0.000 0.695 669 A CB 1.087 20.221 19.000 0.222 0.000 1.290 669 A HN 1.559 nan 8.150 nan 0.000 0.419 670 V N 1.778 121.801 119.914 0.182 0.000 2.585 670 V HA 0.147 4.289 4.120 0.036 0.000 0.296 670 V C 1.118 177.316 176.094 0.172 0.000 1.035 670 V CA 0.126 62.524 62.300 0.165 0.000 1.084 670 V CB 0.529 32.437 31.823 0.142 0.000 0.953 670 V HN 0.829 nan 8.190 nan 0.000 0.483 671 R N 4.042 124.640 120.500 0.163 0.000 2.522 671 R HA 0.048 4.410 4.340 0.036 0.000 0.284 671 R C 0.155 176.554 176.300 0.165 0.000 1.032 671 R CA 0.113 56.310 56.100 0.162 0.000 1.049 671 R CB -0.004 30.372 30.300 0.127 0.000 0.956 671 R HN 0.888 nan 8.270 nan 0.000 0.422 672 D N 1.157 121.654 120.400 0.162 0.000 2.907 672 D HA -0.138 4.523 4.640 0.036 0.000 0.226 672 D C -0.139 176.276 176.300 0.192 0.000 1.141 672 D CA 1.592 55.684 54.000 0.154 0.000 0.779 672 D CB -1.189 39.693 40.800 0.136 0.000 1.095 672 D HN 0.767 nan 8.370 nan 0.000 0.430 673 G N -0.865 108.035 108.800 0.166 0.000 2.667 673 G HA2 0.493 4.475 3.960 0.036 0.000 0.310 673 G HA3 0.493 4.475 3.960 0.036 0.000 0.310 673 G C 1.070 176.030 174.900 0.100 0.000 1.259 673 G CA 0.161 45.331 45.100 0.116 0.000 1.019 673 G HN 0.131 nan 8.290 nan 0.000 0.496 674 S N -1.360 114.372 115.700 0.054 0.000 2.428 674 S HA -0.101 4.391 4.470 0.036 0.000 0.230 674 S C 1.990 176.642 174.600 0.087 0.000 1.014 674 S CA 1.884 60.129 58.200 0.075 0.000 0.957 674 S CB -0.386 62.843 63.200 0.049 0.000 0.784 674 S HN 0.436 nan 8.310 nan 0.000 0.499 675 T N 2.464 117.066 114.554 0.079 0.000 2.777 675 T HA 0.053 4.424 4.350 0.036 0.000 0.266 675 T C 1.711 176.612 174.700 0.335 0.000 1.040 675 T CA 1.382 63.578 62.100 0.160 0.000 1.141 675 T CB -0.403 68.544 68.868 0.131 0.000 0.868 675 T HN 0.397 nan 8.240 nan 0.000 0.444 676 M N 1.065 120.823 119.600 0.264 0.000 2.082 676 M HA -0.182 4.320 4.480 0.036 0.000 0.258 676 M C 2.129 178.465 176.300 0.059 0.000 1.069 676 M CA 1.715 57.181 55.300 0.277 0.000 1.102 676 M CB -0.549 32.195 32.600 0.240 0.000 1.336 676 M HN 0.206 nan 8.290 nan 0.000 0.404 677 T N 0.360 114.928 114.554 0.024 0.000 2.821 677 T HA -0.158 4.213 4.350 0.036 0.000 0.267 677 T C 1.301 175.933 174.700 -0.115 0.000 1.046 677 T CA 1.476 63.520 62.100 -0.094 0.000 1.139 677 T CB -0.569 68.297 68.868 -0.003 0.000 0.871 677 T HN 0.515 nan 8.240 nan 0.000 0.454 678 F N 1.338 121.194 119.950 -0.157 0.000 2.091 678 F HA -0.142 4.406 4.527 0.035 0.000 0.299 678 F C 1.678 177.256 175.800 -0.370 0.000 1.103 678 F CA 1.361 59.194 58.000 -0.278 0.000 1.228 678 F CB -0.490 38.284 39.000 -0.376 0.000 0.984 678 F HN 0.095 nan 8.300 nan 0.000 0.477 679 F N 0.798 120.725 119.950 -0.039 0.000 2.146 679 F HA -0.096 4.453 4.527 0.037 0.000 0.298 679 F C 2.537 178.068 175.800 -0.447 0.000 1.096 679 F CA 1.824 59.781 58.000 -0.071 0.000 1.275 679 F CB -0.908 38.283 39.000 0.318 0.000 1.008 679 F HN -0.111 nan 8.300 nan 0.000 0.480 680 K N 0.252 120.122 120.400 -0.884 0.000 2.152 680 K HA -0.173 4.168 4.320 0.036 0.000 0.206 680 K C 1.669 177.879 176.600 -0.652 0.000 1.048 680 K CA 1.260 56.641 56.287 -1.511 0.000 0.933 680 K CB 0.080 31.771 32.500 -1.348 0.000 0.721 680 K HN -0.002 nan 8.250 nan 0.000 0.447 681 K N 0.340 120.469 120.400 -0.451 0.000 2.367 681 K HA 0.087 4.429 4.320 0.036 0.000 0.194 681 K C 0.472 176.896 176.600 -0.293 0.000 1.027 681 K CA 0.032 56.139 56.287 -0.300 0.000 1.075 681 K CB 0.687 33.046 32.500 -0.235 0.000 0.845 681 K HN -0.007 nan 8.250 nan 0.000 0.529 682 S N 1.207 116.684 115.700 -0.372 0.000 2.560 682 S HA 0.069 4.561 4.470 0.036 0.000 0.284 682 S C 0.715 175.231 174.600 -0.140 0.000 1.327 682 S CA 0.155 58.152 58.200 -0.338 0.000 1.055 682 S CB 0.564 63.545 63.200 -0.364 0.000 0.868 682 S HN 0.132 nan 8.310 nan 0.000 0.506 683 K N 3.198 123.526 120.400 -0.120 0.000 2.387 683 K HA 0.308 4.649 4.320 0.036 0.000 0.203 683 K C -0.419 176.147 176.600 -0.057 0.000 1.030 683 K CA -0.022 56.225 56.287 -0.066 0.000 1.099 683 K CB 0.286 32.744 32.500 -0.070 0.000 0.863 683 K HN 0.568 nan 8.250 nan 0.000 0.529 684 I N 1.300 121.831 120.570 -0.064 0.000 2.371 684 I HA -0.014 4.177 4.170 0.036 0.000 0.290 684 I C 1.264 177.311 176.117 -0.116 0.000 1.028 684 I CA -0.075 61.150 61.300 -0.126 0.000 1.345 684 I CB 1.698 39.561 38.000 -0.229 0.000 1.407 684 I HN 0.071 nan 8.210 nan 0.000 0.501 685 S N 3.223 118.857 115.700 -0.110 0.000 2.359 685 S HA -0.210 4.281 4.470 0.036 0.000 0.223 685 S C 1.946 176.526 174.600 -0.032 0.000 1.039 685 S CA 2.147 60.316 58.200 -0.050 0.000 1.042 685 S CB -0.291 62.879 63.200 -0.051 0.000 0.915 685 S HN 0.807 nan 8.310 nan 0.000 0.439 686 T N 1.261 115.732 114.554 -0.138 0.000 2.665 686 T HA -0.134 4.238 4.350 0.036 0.000 0.268 686 T C 1.547 176.342 174.700 0.158 0.000 1.035 686 T CA 1.642 63.697 62.100 -0.075 0.000 1.151 686 T CB -0.483 68.255 68.868 -0.217 0.000 0.862 686 T HN 0.432 nan 8.240 nan 0.000 0.438 687 Y N 1.506 121.920 120.300 0.190 0.000 2.314 687 Y HA 0.103 4.675 4.550 0.036 0.000 0.293 687 Y C 2.376 178.494 175.900 0.363 0.000 1.129 687 Y CA -0.308 58.003 58.100 0.352 0.000 1.201 687 Y CB -0.854 37.708 38.460 0.171 0.000 0.999 687 Y HN 0.385 nan 8.280 nan 0.000 0.541 688 E N 0.529 120.928 120.200 0.332 0.000 2.077 688 E HA -0.236 4.135 4.350 0.036 0.000 0.193 688 E C 2.133 178.924 176.600 0.318 0.000 0.989 688 E CA 1.392 57.969 56.400 0.295 0.000 0.800 688 E CB -0.112 29.685 29.700 0.162 0.000 0.746 688 E HN 0.391 nan 8.360 nan 0.000 0.452 689 K N 0.777 121.328 120.400 0.251 0.000 2.026 689 K HA -0.143 4.198 4.320 0.036 0.000 0.208 689 K C 2.151 178.934 176.600 0.305 0.000 1.048 689 K CA 1.269 57.688 56.287 0.220 0.000 0.929 689 K CB -0.012 32.578 32.500 0.151 0.000 0.713 689 K HN 0.052 nan 8.250 nan 0.000 0.439 690 M N -0.228 119.599 119.600 0.379 0.000 2.117 690 M HA -0.199 4.302 4.480 0.036 0.000 0.262 690 M C 2.099 178.670 176.300 0.451 0.000 1.065 690 M CA 1.611 57.179 55.300 0.447 0.000 1.114 690 M CB -0.461 32.315 32.600 0.293 0.000 1.361 690 M HN 0.432 nan 8.290 nan 0.000 0.408 691 W N 1.211 122.698 121.300 0.312 0.000 2.355 691 W HA -0.223 4.460 4.660 0.038 0.000 0.309 691 W C 2.270 178.891 176.519 0.170 0.000 1.206 691 W CA 1.639 59.130 57.345 0.243 0.000 1.284 691 W CB -0.200 29.415 29.460 0.259 0.000 1.145 691 W HN 0.236 nan 8.180 nan 0.000 0.502 692 A N 0.447 123.276 122.820 0.016 0.000 1.908 692 A HA -0.283 4.058 4.320 0.036 0.000 0.218 692 A C 1.855 179.338 177.584 -0.169 0.000 1.181 692 A CA 1.832 53.786 52.037 -0.137 0.000 0.627 692 A CB -1.589 17.435 19.000 0.039 0.000 0.818 692 A HN 0.478 nan 8.150 nan 0.000 0.445 693 F N 0.133 119.992 119.950 -0.152 0.000 2.075 693 F HA -0.172 4.376 4.527 0.036 0.000 0.297 693 F C 2.376 177.985 175.800 -0.318 0.000 1.113 693 F CA 2.173 60.050 58.000 -0.205 0.000 1.218 693 F CB -0.300 38.597 39.000 -0.172 0.000 0.984 693 F HN 0.154 nan 8.300 nan 0.000 0.472 694 M N -0.703 118.760 119.600 -0.229 0.000 2.108 694 M HA -0.246 4.256 4.480 0.036 0.000 0.261 694 M C 2.544 178.508 176.300 -0.559 0.000 1.066 694 M CA 1.986 57.078 55.300 -0.348 0.000 1.107 694 M CB -0.759 31.762 32.600 -0.132 0.000 1.356 694 M HN 0.283 nan 8.290 nan 0.000 0.406 695 S N 0.158 115.340 115.700 -0.864 0.000 2.383 695 S HA -0.130 4.362 4.470 0.036 0.000 0.227 695 S C 2.022 176.337 174.600 -0.474 0.000 1.026 695 S CA 1.751 59.459 58.200 -0.821 0.000 0.981 695 S CB -0.271 62.257 63.200 -1.121 0.000 0.818 695 S HN 0.623 nan 8.310 nan 0.000 0.472 696 S N 0.845 116.273 115.700 -0.454 0.000 2.402 696 S HA 0.055 4.547 4.470 0.036 0.000 0.229 696 S C 1.572 175.953 174.600 -0.364 0.000 1.021 696 S CA 0.486 58.476 58.200 -0.351 0.000 0.974 696 S CB -0.361 62.641 63.200 -0.330 0.000 0.800 696 S HN 0.549 nan 8.310 nan 0.000 0.484 697 R N 0.933 121.141 120.500 -0.487 0.000 2.633 697 R HA 0.177 4.539 4.340 0.036 0.000 0.348 697 R C 1.624 177.748 176.300 -0.293 0.000 1.100 697 R CA 0.338 56.182 56.100 -0.425 0.000 1.068 697 R CB 0.196 30.111 30.300 -0.641 0.000 1.351 697 R HN 0.665 nan 8.270 nan 0.000 0.575 698 Q N 0.494 120.142 119.800 -0.255 0.000 2.173 698 Q HA -0.281 4.081 4.340 0.036 0.000 0.208 698 Q C 1.273 177.214 176.000 -0.097 0.000 0.989 698 Q CA 1.862 57.566 55.803 -0.164 0.000 0.872 698 Q CB -0.243 28.410 28.738 -0.141 0.000 0.909 698 Q HN 0.198 nan 8.270 nan 0.000 0.420 699 Q N 0.706 120.445 119.800 -0.102 0.000 2.135 699 Q HA -0.110 4.251 4.340 0.036 0.000 0.204 699 Q C 1.994 177.952 176.000 -0.070 0.000 0.981 699 Q CA 2.363 58.123 55.803 -0.072 0.000 0.856 699 Q CB -0.708 27.986 28.738 -0.074 0.000 0.902 699 Q HN 0.796 nan 8.270 nan 0.000 0.425 700 T N -3.674 110.825 114.554 -0.091 0.000 3.038 700 T HA 0.422 4.794 4.350 0.036 0.000 0.244 700 T C 1.913 176.566 174.700 -0.077 0.000 1.016 700 T CA 0.232 62.277 62.100 -0.092 0.000 1.098 700 T CB -0.269 68.544 68.868 -0.092 0.000 0.954 700 T HN 0.204 nan 8.240 nan 0.000 0.469 701 A N 1.637 124.430 122.820 -0.046 0.000 1.929 701 A HA 0.403 4.744 4.320 0.036 0.000 0.216 701 A C 1.181 178.858 177.584 0.154 0.000 1.176 701 A CA 0.445 52.538 52.037 0.095 0.000 0.628 701 A CB -0.654 18.311 19.000 -0.059 0.000 0.816 701 A HN 0.558 nan 8.150 nan 0.000 0.444 702 L N 1.912 123.174 121.223 0.064 0.000 2.261 702 L HA 0.365 4.726 4.340 0.036 0.000 0.289 702 L C -0.099 176.818 176.870 0.078 0.000 1.059 702 L CA -0.857 54.048 54.840 0.109 0.000 0.816 702 L CB 1.142 43.264 42.059 0.105 0.000 1.191 702 L HN 0.245 nan 8.230 nan 0.000 0.431 703 V N 0.365 120.342 119.914 0.104 0.000 2.863 703 V HA 0.551 4.693 4.120 0.036 0.000 0.307 703 V C 1.293 177.436 176.094 0.080 0.000 1.061 703 V CA -0.181 62.154 62.300 0.059 0.000 1.024 703 V CB 1.146 32.999 31.823 0.050 0.000 1.049 703 V HN 0.847 nan 8.190 nan 0.000 0.471 704 R N 2.352 122.888 120.500 0.060 0.000 2.092 704 R HA 0.081 4.443 4.340 0.036 0.000 0.231 704 R C 0.835 177.193 176.300 0.097 0.000 1.119 704 R CA 1.893 58.035 56.100 0.070 0.000 0.970 704 R CB -1.346 28.983 30.300 0.049 0.000 0.864 704 R HN 1.174 nan 8.270 nan 0.000 0.440 705 N N -4.092 114.668 118.700 0.101 0.000 3.020 705 N HA 0.106 4.868 4.740 0.036 0.000 0.248 705 N C 0.536 176.122 175.510 0.126 0.000 1.480 705 N CA 0.074 53.200 53.050 0.126 0.000 0.874 705 N CB 0.671 39.222 38.487 0.107 0.000 1.433 705 N HN 0.018 nan 8.380 nan 0.000 0.530 706 S N -1.227 114.558 115.700 0.141 0.000 2.382 706 S HA -0.161 4.331 4.470 0.036 0.000 0.228 706 S C 0.887 175.560 174.600 0.121 0.000 1.027 706 S CA 1.401 59.683 58.200 0.136 0.000 0.991 706 S CB -0.555 62.729 63.200 0.139 0.000 0.823 706 S HN 0.552 nan 8.310 nan 0.000 0.469 707 D N 1.607 122.070 120.400 0.105 0.000 2.123 707 D HA -0.104 4.557 4.640 0.036 0.000 0.196 707 D C 1.993 178.338 176.300 0.075 0.000 0.992 707 D CA 1.460 55.514 54.000 0.090 0.000 0.833 707 D CB -0.465 40.384 40.800 0.081 0.000 0.954 707 D HN 0.719 nan 8.370 nan 0.000 0.455 708 E N -0.051 120.188 120.200 0.066 0.000 2.077 708 E HA -0.128 4.243 4.350 0.036 0.000 0.193 708 E C 2.101 178.722 176.600 0.035 0.000 0.989 708 E CA 1.234 57.656 56.400 0.037 0.000 0.800 708 E CB -0.238 29.478 29.700 0.025 0.000 0.746 708 E HN 0.260 nan 8.360 nan 0.000 0.452 709 G N 1.175 110.027 108.800 0.086 0.000 2.446 709 G HA2 -0.255 3.727 3.960 0.036 0.000 0.217 709 G HA3 -0.255 3.727 3.960 0.036 0.000 0.217 709 G C 1.573 176.582 174.900 0.183 0.000 1.168 709 G CA 1.022 46.217 45.100 0.159 0.000 0.771 709 G HN 0.255 nan 8.290 nan 0.000 0.551 710 I N 0.145 120.802 120.570 0.145 0.000 2.226 710 I HA -0.179 4.013 4.170 0.036 0.000 0.245 710 I C 3.014 179.192 176.117 0.102 0.000 1.100 710 I CA 0.925 62.304 61.300 0.133 0.000 1.374 710 I CB -0.177 37.890 38.000 0.112 0.000 1.057 710 I HN 0.109 nan 8.210 nan 0.000 0.413 711 Q N 0.418 120.261 119.800 0.071 0.000 2.135 711 Q HA -0.239 4.123 4.340 0.036 0.000 0.204 711 Q C 2.317 178.339 176.000 0.037 0.000 0.981 711 Q CA 1.539 57.369 55.803 0.044 0.000 0.856 711 Q CB -0.402 28.352 28.738 0.027 0.000 0.902 711 Q HN 0.479 nan 8.270 nan 0.000 0.425 712 R N 0.016 120.526 120.500 0.017 0.000 2.092 712 R HA -0.083 4.278 4.340 0.036 0.000 0.231 712 R C 2.253 178.646 176.300 0.155 0.000 1.119 712 R CA 0.890 56.971 56.100 -0.033 0.000 0.970 712 R CB 0.064 30.148 30.300 -0.360 0.000 0.864 712 R HN 0.052 nan 8.270 nan 0.000 0.440 713 V N 1.124 121.199 119.914 0.269 0.000 2.343 713 V HA -0.239 3.902 4.120 0.036 0.000 0.247 713 V C 2.205 178.369 176.094 0.117 0.000 1.051 713 V CA 1.606 64.085 62.300 0.298 0.000 1.036 713 V CB -0.306 31.674 31.823 0.262 0.000 0.654 713 V HN 0.347 nan 8.190 nan 0.000 0.451 714 L N 0.284 121.550 121.223 0.071 0.000 2.240 714 L HA -0.070 4.291 4.340 0.036 0.000 0.211 714 L C 2.347 179.229 176.870 0.019 0.000 1.106 714 L CA 1.805 56.655 54.840 0.018 0.000 0.793 714 L CB -0.500 41.570 42.059 0.019 0.000 0.927 714 L HN 0.602 nan 8.230 nan 0.000 0.446 715 T N -5.872 108.707 114.554 0.043 0.000 2.975 715 T HA 0.126 4.498 4.350 0.036 0.000 0.257 715 T C 0.690 175.422 174.700 0.053 0.000 1.003 715 T CA 0.338 62.459 62.100 0.035 0.000 0.932 715 T CB 0.143 69.025 68.868 0.022 0.000 1.087 715 T HN 0.258 nan 8.240 nan 0.000 0.512 716 T N -1.004 113.607 114.554 0.094 0.000 2.838 716 T HA 0.538 4.910 4.350 0.036 0.000 0.292 716 T C -1.676 173.162 174.700 0.230 0.000 1.113 716 T CA -0.766 61.410 62.100 0.126 0.000 1.008 716 T CB 1.655 70.581 68.868 0.098 0.000 1.259 716 T HN -0.157 nan 8.240 nan 0.000 0.520 717 D N 1.577 122.122 120.400 0.240 0.000 2.517 717 D HA 0.325 4.987 4.640 0.036 0.000 0.220 717 D C -1.304 175.203 176.300 0.345 0.000 1.158 717 D CA 0.415 54.609 54.000 0.323 0.000 0.992 717 D CB -0.597 40.328 40.800 0.210 0.000 1.058 717 D HN 0.514 nan 8.370 nan 0.000 0.516 718 Y N 0.544 121.033 120.300 0.314 0.000 2.433 718 Y HA 0.503 5.074 4.550 0.036 0.000 0.337 718 Y C -1.487 174.583 175.900 0.284 0.000 1.026 718 Y CA -1.065 57.155 58.100 0.200 0.000 1.037 718 Y CB 1.373 39.931 38.460 0.164 0.000 1.245 718 Y HN 0.205 nan 8.280 nan 0.000 0.443 719 A N 5.583 128.179 122.820 -0.373 0.000 2.324 719 A HA 0.695 5.036 4.320 0.036 0.000 0.330 719 A C -2.076 175.231 177.584 -0.462 0.000 1.165 719 A CA -0.689 51.211 52.037 -0.230 0.000 0.813 719 A CB 1.169 19.980 19.000 -0.316 0.000 1.197 719 A HN 0.746 nan 8.150 nan 0.000 0.484 720 L N 3.120 124.282 121.223 -0.102 0.000 2.296 720 L HA 0.452 4.813 4.340 0.036 0.000 0.286 720 L C -0.861 176.019 176.870 0.018 0.000 1.023 720 L CA -0.489 54.348 54.840 -0.005 0.000 0.812 720 L CB 1.120 43.303 42.059 0.208 0.000 1.223 720 L HN 0.560 nan 8.230 nan 0.000 0.421 721 L N 6.465 127.696 121.223 0.014 0.000 2.361 721 L HA 0.368 4.730 4.340 0.036 0.000 0.278 721 L C -0.103 176.815 176.870 0.080 0.000 1.113 721 L CA 0.497 55.364 54.840 0.045 0.000 0.849 721 L CB 0.664 42.764 42.059 0.069 0.000 1.155 721 L HN 0.818 nan 8.230 nan 0.000 0.452 722 M N 2.734 122.368 119.600 0.057 0.000 2.470 722 M HA 0.338 4.840 4.480 0.036 0.000 0.285 722 M C -0.718 175.600 176.300 0.031 0.000 1.213 722 M CA -0.654 54.684 55.300 0.062 0.000 0.901 722 M CB 2.822 35.478 32.600 0.093 0.000 1.718 722 M HN 0.511 nan 8.290 nan 0.000 0.469 723 E N 1.082 121.302 120.200 0.034 0.000 2.384 723 E HA 0.062 4.434 4.350 0.036 0.000 0.266 723 E C 0.830 177.468 176.600 0.064 0.000 1.012 723 E CA 0.190 56.601 56.400 0.018 0.000 0.901 723 E CB 0.918 30.645 29.700 0.045 0.000 0.967 723 E HN 0.757 nan 8.360 nan 0.000 0.435 724 S N 1.584 117.292 115.700 0.013 0.000 2.399 724 S HA -0.206 4.286 4.470 0.036 0.000 0.231 724 S C 1.872 176.542 174.600 0.116 0.000 1.022 724 S CA 1.647 59.870 58.200 0.038 0.000 0.983 724 S CB -0.581 62.606 63.200 -0.022 0.000 0.803 724 S HN 0.676 nan 8.310 nan 0.000 0.480 725 T N -0.056 114.584 114.554 0.144 0.000 2.867 725 T HA 0.029 4.400 4.350 0.036 0.000 0.268 725 T C 1.933 176.954 174.700 0.535 0.000 1.057 725 T CA 1.372 63.643 62.100 0.284 0.000 1.136 725 T CB -0.692 68.313 68.868 0.228 0.000 0.874 725 T HN 0.410 nan 8.240 nan 0.000 0.466 726 S N 1.083 117.028 115.700 0.409 0.000 2.414 726 S HA 0.230 4.721 4.470 0.036 0.000 0.227 726 S C 1.955 176.734 174.600 0.298 0.000 1.022 726 S CA 0.355 58.773 58.200 0.363 0.000 0.958 726 S CB -0.367 63.003 63.200 0.283 0.000 0.797 726 S HN 0.460 nan 8.310 nan 0.000 0.493 727 I N 1.713 122.419 120.570 0.226 0.000 2.226 727 I HA -0.213 3.979 4.170 0.036 0.000 0.245 727 I C 2.426 178.656 176.117 0.188 0.000 1.100 727 I CA 1.296 62.700 61.300 0.172 0.000 1.374 727 I CB -0.406 37.665 38.000 0.119 0.000 1.057 727 I HN 0.311 nan 8.210 nan 0.000 0.413 728 E N 0.045 120.386 120.200 0.237 0.000 2.085 728 E HA -0.289 4.083 4.350 0.036 0.000 0.194 728 E C 2.073 178.858 176.600 0.308 0.000 0.994 728 E CA 1.688 58.242 56.400 0.257 0.000 0.801 728 E CB -0.269 29.598 29.700 0.277 0.000 0.743 728 E HN 0.472 nan 8.360 nan 0.000 0.453 729 Y N 1.040 121.488 120.300 0.247 0.000 2.114 729 Y HA -0.246 4.326 4.550 0.037 0.000 0.284 729 Y C 2.254 178.161 175.900 0.012 0.000 1.143 729 Y CA 1.688 59.807 58.100 0.033 0.000 1.135 729 Y CB -0.301 38.023 38.460 -0.228 0.000 0.980 729 Y HN -0.000 nan 8.280 nan 0.000 0.499 730 V N -2.144 117.841 119.914 0.119 0.000 2.453 730 V HA -0.154 3.987 4.120 0.036 0.000 0.247 730 V C 2.080 178.162 176.094 -0.021 0.000 1.048 730 V CA 2.134 64.448 62.300 0.022 0.000 1.049 730 V CB -1.766 30.128 31.823 0.118 0.000 0.672 730 V HN 0.571 nan 8.190 nan 0.000 0.457 731 T N -3.271 111.298 114.554 0.025 0.000 3.072 731 T HA -0.057 4.315 4.350 0.036 0.000 0.266 731 T C 1.723 176.415 174.700 -0.013 0.000 1.127 731 T CA 0.899 63.008 62.100 0.015 0.000 1.107 731 T CB -0.314 68.579 68.868 0.042 0.000 0.910 731 T HN 0.459 nan 8.240 nan 0.000 0.513 732 Q N 0.300 120.075 119.800 -0.041 0.000 2.360 732 Q HA 0.304 4.665 4.340 0.036 0.000 0.202 732 Q C 1.776 177.709 176.000 -0.112 0.000 0.915 732 Q CA 0.322 56.090 55.803 -0.059 0.000 0.943 732 Q CB 0.306 29.025 28.738 -0.032 0.000 1.064 732 Q HN 0.602 nan 8.270 nan 0.000 0.511 733 R N -0.675 119.738 120.500 -0.145 0.000 2.276 733 R HA 0.144 4.505 4.340 0.036 0.000 0.195 733 R C 0.446 176.697 176.300 -0.082 0.000 0.908 733 R CA 0.028 56.037 56.100 -0.152 0.000 1.083 733 R CB 0.570 30.714 30.300 -0.260 0.000 1.182 733 R HN -0.062 nan 8.270 nan 0.000 0.608 734 N N 0.421 119.085 118.700 -0.059 0.000 2.518 734 N HA 0.087 4.849 4.740 0.036 0.000 0.254 734 N C -0.150 175.345 175.510 -0.024 0.000 0.979 734 N CA -0.274 52.757 53.050 -0.031 0.000 0.930 734 N CB 1.323 39.800 38.487 -0.016 0.000 1.152 734 N HN 0.116 nan 8.380 nan 0.000 0.505 735 c N 2.058 120.644 118.600 -0.023 0.000 2.539 735 c HA 0.134 4.726 4.570 0.036 0.000 0.271 735 c C 1.781 175.859 174.090 -0.020 0.000 1.412 735 c CA -0.284 56.034 56.329 -0.019 0.000 1.729 735 c CB -1.177 41.323 42.510 -0.017 0.000 1.739 735 c HN 0.640 nan 8.230 nan 0.000 0.570 736 N N 0.841 119.526 118.700 -0.025 0.000 2.463 736 N HA 0.157 4.919 4.740 0.036 0.000 0.181 736 N C 0.261 175.742 175.510 -0.050 0.000 1.078 736 N CA 0.537 53.565 53.050 -0.038 0.000 0.902 736 N CB 0.148 38.611 38.487 -0.041 0.000 0.970 736 N HN 0.522 nan 8.380 nan 0.000 0.451 737 L N -0.335 120.871 121.223 -0.028 0.000 2.360 737 L HA 0.428 4.790 4.340 0.036 0.000 0.271 737 L C 0.461 177.332 176.870 0.001 0.000 1.057 737 L CA -0.269 54.560 54.840 -0.017 0.000 0.803 737 L CB 1.936 44.001 42.059 0.010 0.000 1.207 737 L HN -0.176 nan 8.230 nan 0.000 0.445 738 T N 0.618 115.183 114.554 0.019 0.000 2.868 738 T HA 0.202 4.574 4.350 0.036 0.000 0.306 738 T C -1.188 173.549 174.700 0.062 0.000 1.224 738 T CA -0.525 61.598 62.100 0.037 0.000 1.012 738 T CB 1.889 70.776 68.868 0.031 0.000 1.221 738 T HN 0.627 nan 8.240 nan 0.000 0.499 739 Q N 2.732 122.566 119.800 0.057 0.000 2.293 739 Q HA 0.477 4.839 4.340 0.036 0.000 0.251 739 Q C -0.809 175.224 176.000 0.053 0.000 0.930 739 Q CA -0.578 55.260 55.803 0.057 0.000 0.893 739 Q CB 0.516 29.282 28.738 0.047 0.000 1.215 739 Q HN 0.504 nan 8.270 nan 0.000 0.425 740 I N 3.739 124.339 120.570 0.051 0.000 2.362 740 I HA 0.440 4.631 4.170 0.036 0.000 0.289 740 I C 0.803 176.929 176.117 0.016 0.000 0.994 740 I CA 0.370 61.693 61.300 0.038 0.000 1.158 740 I CB 0.208 38.231 38.000 0.039 0.000 1.315 740 I HN 0.957 nan 8.210 nan 0.000 0.451 741 G N 4.900 113.708 108.800 0.013 0.000 2.698 741 G HA2 -0.051 3.930 3.960 0.036 0.000 0.233 741 G HA3 -0.051 3.930 3.960 0.036 0.000 0.233 741 G C 0.085 174.987 174.900 0.005 0.000 1.352 741 G CA -0.260 44.844 45.100 0.008 0.000 0.879 741 G HN 0.994 nan 8.290 nan 0.000 0.567 742 G N -1.719 107.081 108.800 0.001 0.000 2.736 742 G HA2 0.682 4.664 3.960 0.036 0.000 0.229 742 G HA3 0.682 4.664 3.960 0.036 0.000 0.229 742 G C -0.548 174.337 174.900 -0.026 0.000 1.380 742 G CA -0.607 44.488 45.100 -0.009 0.000 1.040 742 G HN 0.912 nan 8.290 nan 0.000 0.568 743 L N 0.468 121.666 121.223 -0.041 0.000 2.305 743 L HA 0.324 4.685 4.340 0.036 0.000 0.281 743 L C 1.503 178.323 176.870 -0.082 0.000 1.085 743 L CA -0.092 54.701 54.840 -0.078 0.000 0.813 743 L CB 1.487 43.493 42.059 -0.088 0.000 1.157 743 L HN 0.581 nan 8.230 nan 0.000 0.436 744 I N -1.295 119.186 120.570 -0.149 0.000 3.860 744 I HA 0.284 4.476 4.170 0.036 0.000 0.319 744 I C -0.182 175.824 176.117 -0.185 0.000 1.279 744 I CA 0.096 61.312 61.300 -0.139 0.000 1.220 744 I CB 0.071 37.945 38.000 -0.210 0.000 1.027 744 I HN 0.601 nan 8.210 nan 0.000 0.428 745 D N 0.280 120.529 120.400 -0.251 0.000 2.825 745 D HA 0.448 5.110 4.640 0.036 0.000 0.327 745 D C -0.998 175.199 176.300 -0.173 0.000 1.277 745 D CA -0.609 53.275 54.000 -0.193 0.000 0.950 745 D CB 1.612 42.249 40.800 -0.272 0.000 1.438 745 D HN -0.067 nan 8.370 nan 0.000 0.526 746 S N -0.807 114.807 115.700 -0.143 0.000 2.572 746 S HA 0.658 5.149 4.470 0.036 0.000 0.274 746 S C -1.442 173.065 174.600 -0.155 0.000 1.150 746 S CA -0.691 57.419 58.200 -0.149 0.000 0.944 746 S CB 0.640 63.772 63.200 -0.113 0.000 1.071 746 S HN 0.806 nan 8.310 nan 0.000 0.479 747 K N 2.060 122.338 120.400 -0.203 0.000 2.580 747 K HA 0.654 4.996 4.320 0.036 0.000 0.288 747 K C -0.461 175.958 176.600 -0.301 0.000 1.041 747 K CA -0.773 55.384 56.287 -0.217 0.000 0.855 747 K CB 0.627 33.009 32.500 -0.196 0.000 1.543 747 K HN 0.747 nan 8.250 nan 0.000 0.388 748 G N -0.315 108.295 108.800 -0.318 0.000 2.569 748 G HA2 0.618 4.599 3.960 0.036 0.000 0.300 748 G HA3 0.618 4.599 3.960 0.036 0.000 0.300 748 G C -1.646 173.007 174.900 -0.412 0.000 1.269 748 G CA -0.513 44.349 45.100 -0.397 0.000 0.959 748 G HN 0.261 nan 8.290 nan 0.000 0.478 749 Y N -0.412 119.582 120.300 -0.510 0.000 2.323 749 Y HA 0.682 5.251 4.550 0.032 0.000 0.331 749 Y C 0.857 176.288 175.900 -0.782 0.000 1.092 749 Y CA -1.038 56.661 58.100 -0.669 0.000 1.150 749 Y CB 1.977 39.868 38.460 -0.949 0.000 1.200 749 Y HN 0.714 nan 8.280 nan 0.000 0.472 750 G N 0.806 109.518 108.800 -0.148 0.000 2.642 750 G HA2 0.533 4.515 3.960 0.036 0.000 0.293 750 G HA3 0.533 4.515 3.960 0.036 0.000 0.293 750 G C -1.743 173.462 174.900 0.509 0.000 1.341 750 G CA -0.864 44.345 45.100 0.181 0.000 0.916 750 G HN 0.403 nan 8.290 nan 0.000 0.474 751 V N 0.579 120.791 119.914 0.497 0.000 2.508 751 V HA 0.519 4.661 4.120 0.036 0.000 0.281 751 V C 1.208 177.407 176.094 0.175 0.000 1.041 751 V CA 0.255 62.737 62.300 0.303 0.000 1.016 751 V CB 1.009 32.945 31.823 0.188 0.000 0.984 751 V HN 0.916 nan 8.190 nan 0.000 0.478 752 G N 3.343 112.145 108.800 0.004 0.000 2.377 752 G HA2 0.639 4.621 3.960 0.036 0.000 0.299 752 G HA3 0.639 4.621 3.960 0.036 0.000 0.299 752 G C -0.123 174.638 174.900 -0.231 0.000 1.150 752 G CA 0.019 44.952 45.100 -0.278 0.000 0.847 752 G HN 0.872 nan 8.290 nan 0.000 0.501 753 T N -0.279 114.109 114.554 -0.277 0.000 2.896 753 T HA 0.714 5.086 4.350 0.036 0.000 0.297 753 T C -3.148 171.383 174.700 -0.283 0.000 1.108 753 T CA -1.921 60.044 62.100 -0.224 0.000 1.004 753 T CB 2.477 71.273 68.868 -0.120 0.000 1.159 753 T HN 0.246 nan 8.240 nan 0.000 0.499 754 P HA 0.204 nan 4.420 nan 0.000 0.269 754 P C 0.206 177.374 177.300 -0.220 0.000 1.215 754 P CA -0.618 62.254 63.100 -0.379 0.000 0.780 754 P CB 0.243 31.477 31.700 -0.777 0.000 0.898 755 I N 1.805 122.277 120.570 -0.164 0.000 2.826 755 I HA -0.069 4.122 4.170 0.036 0.000 0.295 755 I C 1.762 177.863 176.117 -0.026 0.000 1.213 755 I CA 1.725 62.973 61.300 -0.086 0.000 1.436 755 I CB -1.020 36.944 38.000 -0.062 0.000 1.348 755 I HN 0.811 nan 8.210 nan 0.000 0.570 756 G N 4.489 113.274 108.800 -0.024 0.000 2.176 756 G HA2 -0.265 3.716 3.960 0.036 0.000 0.253 756 G HA3 -0.265 3.716 3.960 0.036 0.000 0.253 756 G C 0.542 175.440 174.900 -0.003 0.000 0.979 756 G CA 0.438 45.535 45.100 -0.004 0.000 0.641 756 G HN 0.762 nan 8.290 nan 0.000 0.530 757 S N 1.480 117.172 115.700 -0.014 0.000 2.546 757 S HA 0.399 4.890 4.470 0.036 0.000 0.290 757 S C 0.182 174.763 174.600 -0.032 0.000 1.290 757 S CA -0.022 58.180 58.200 0.003 0.000 1.069 757 S CB 1.103 64.313 63.200 0.015 0.000 0.846 757 S HN 0.259 nan 8.310 nan 0.000 0.495 758 P HA -0.014 nan 4.420 nan 0.000 0.233 758 P C 0.294 177.410 177.300 -0.307 0.000 1.167 758 P CA 0.870 63.830 63.100 -0.232 0.000 0.770 758 P CB -0.069 31.418 31.700 -0.356 0.000 0.837 759 Y N -0.354 119.914 120.300 -0.053 0.000 2.490 759 Y HA 0.107 4.676 4.550 0.031 0.000 0.285 759 Y C 2.839 178.720 175.900 -0.032 0.000 1.117 759 Y CA 0.228 58.293 58.100 -0.058 0.000 1.262 759 Y CB -0.562 37.820 38.460 -0.130 0.000 1.043 759 Y HN -0.189 nan 8.280 nan 0.000 0.553 760 R N 1.157 121.709 120.500 0.087 0.000 2.080 760 R HA -0.184 4.177 4.340 0.036 0.000 0.236 760 R C 1.084 177.423 176.300 0.066 0.000 1.137 760 R CA 2.185 58.323 56.100 0.063 0.000 0.943 760 R CB -0.549 29.767 30.300 0.027 0.000 0.846 760 R HN 0.310 nan 8.270 nan 0.000 0.431 761 D N 0.501 120.927 120.400 0.042 0.000 2.144 761 D HA -0.122 4.539 4.640 0.036 0.000 0.199 761 D C 1.926 178.259 176.300 0.056 0.000 0.984 761 D CA 1.116 55.141 54.000 0.041 0.000 0.834 761 D CB -0.054 40.758 40.800 0.019 0.000 0.955 761 D HN 0.324 nan 8.370 nan 0.000 0.465 762 K N 0.337 120.775 120.400 0.063 0.000 2.057 762 K HA -0.068 4.274 4.320 0.036 0.000 0.207 762 K C 2.167 178.839 176.600 0.120 0.000 1.049 762 K CA 0.548 56.889 56.287 0.091 0.000 0.931 762 K CB 0.104 32.673 32.500 0.114 0.000 0.714 762 K HN 0.121 nan 8.250 nan 0.000 0.440 763 I N 1.246 121.897 120.570 0.135 0.000 2.226 763 I HA -0.238 3.953 4.170 0.036 0.000 0.245 763 I C 2.191 178.379 176.117 0.118 0.000 1.100 763 I CA 1.562 62.942 61.300 0.134 0.000 1.374 763 I CB -1.234 36.840 38.000 0.124 0.000 1.057 763 I HN 0.204 nan 8.210 nan 0.000 0.413 764 T N 1.527 116.145 114.554 0.107 0.000 2.684 764 T HA -0.137 4.235 4.350 0.036 0.000 0.267 764 T C 2.042 176.794 174.700 0.087 0.000 1.036 764 T CA 1.368 63.528 62.100 0.101 0.000 1.148 764 T CB -0.230 68.689 68.868 0.085 0.000 0.863 764 T HN 0.209 nan 8.240 nan 0.000 0.436 765 I N 1.096 121.711 120.570 0.075 0.000 2.226 765 I HA -0.186 4.005 4.170 0.036 0.000 0.245 765 I C 2.837 178.993 176.117 0.066 0.000 1.100 765 I CA 1.143 62.481 61.300 0.064 0.000 1.374 765 I CB -0.427 37.606 38.000 0.055 0.000 1.057 765 I HN 0.186 nan 8.210 nan 0.000 0.413 766 A N 0.859 123.725 122.820 0.076 0.000 1.902 766 A HA -0.179 4.162 4.320 0.036 0.000 0.217 766 A C 2.312 179.936 177.584 0.068 0.000 1.181 766 A CA 1.510 53.588 52.037 0.068 0.000 0.623 766 A CB -0.828 18.218 19.000 0.076 0.000 0.818 766 A HN 0.384 nan 8.150 nan 0.000 0.443 767 I N -0.388 120.236 120.570 0.090 0.000 2.226 767 I HA -0.265 3.927 4.170 0.036 0.000 0.245 767 I C 2.337 178.515 176.117 0.102 0.000 1.100 767 I CA 1.135 62.502 61.300 0.112 0.000 1.374 767 I CB -0.269 37.831 38.000 0.168 0.000 1.057 767 I HN 0.305 nan 8.210 nan 0.000 0.413 768 L N -0.021 121.253 121.223 0.086 0.000 2.083 768 L HA -0.249 4.112 4.340 0.036 0.000 0.209 768 L C 2.656 179.560 176.870 0.058 0.000 1.083 768 L CA 1.279 56.160 54.840 0.069 0.000 0.752 768 L CB -0.616 41.477 42.059 0.057 0.000 0.899 768 L HN 0.361 nan 8.230 nan 0.000 0.433 769 Q N 0.583 120.415 119.800 0.052 0.000 2.030 769 Q HA -0.230 4.132 4.340 0.036 0.000 0.204 769 Q C 2.368 178.394 176.000 0.044 0.000 0.986 769 Q CA 1.719 57.547 55.803 0.042 0.000 0.843 769 Q CB -0.100 28.660 28.738 0.037 0.000 0.904 769 Q HN 0.507 nan 8.270 nan 0.000 0.420 770 L N 0.449 121.702 121.223 0.050 0.000 2.083 770 L HA -0.216 4.145 4.340 0.036 0.000 0.209 770 L C 2.786 179.699 176.870 0.071 0.000 1.083 770 L CA 1.448 56.318 54.840 0.051 0.000 0.752 770 L CB -0.557 41.527 42.059 0.041 0.000 0.899 770 L HN 0.435 nan 8.230 nan 0.000 0.433 771 Q N 0.660 120.511 119.800 0.084 0.000 2.020 771 Q HA -0.254 4.108 4.340 0.036 0.000 0.202 771 Q C 2.005 178.042 176.000 0.062 0.000 0.982 771 Q CA 1.953 57.809 55.803 0.090 0.000 0.838 771 Q CB -0.010 28.781 28.738 0.089 0.000 0.899 771 Q HN 0.522 nan 8.270 nan 0.000 0.423 772 E N 0.140 120.368 120.200 0.047 0.000 2.150 772 E HA -0.166 4.206 4.350 0.036 0.000 0.193 772 E C 1.648 178.264 176.600 0.026 0.000 0.985 772 E CA 1.027 57.446 56.400 0.031 0.000 0.814 772 E CB 0.094 29.810 29.700 0.027 0.000 0.752 772 E HN 0.459 nan 8.360 nan 0.000 0.466 773 E N -0.587 119.633 120.200 0.033 0.000 2.511 773 E HA -0.006 4.366 4.350 0.036 0.000 0.196 773 E C 0.999 177.621 176.600 0.037 0.000 1.066 773 E CA 0.301 56.719 56.400 0.030 0.000 0.871 773 E CB 0.322 30.039 29.700 0.029 0.000 0.863 773 E HN 0.386 nan 8.360 nan 0.000 0.520 774 G N 1.950 110.780 108.800 0.050 0.000 2.179 774 G HA2 -0.367 3.615 3.960 0.036 0.000 0.260 774 G HA3 -0.367 3.615 3.960 0.036 0.000 0.260 774 G C 1.093 176.063 174.900 0.116 0.000 0.977 774 G CA 0.799 45.943 45.100 0.073 0.000 0.641 774 G HN 0.191 nan 8.290 nan 0.000 0.533 775 K N 0.579 121.031 120.400 0.088 0.000 2.097 775 K HA 0.227 4.568 4.320 0.036 0.000 0.205 775 K C 2.529 179.188 176.600 0.098 0.000 1.050 775 K CA 1.712 58.045 56.287 0.077 0.000 0.938 775 K CB -0.467 32.057 32.500 0.040 0.000 0.718 775 K HN 0.484 nan 8.250 nan 0.000 0.442 776 L N -0.096 121.205 121.223 0.130 0.000 2.046 776 L HA -0.206 4.156 4.340 0.036 0.000 0.208 776 L C 2.675 179.692 176.870 0.246 0.000 1.077 776 L CA 1.640 56.595 54.840 0.192 0.000 0.747 776 L CB -0.731 41.475 42.059 0.244 0.000 0.896 776 L HN 0.443 nan 8.230 nan 0.000 0.432 777 H N 0.473 119.615 119.070 0.120 0.000 2.353 777 H HA -0.162 4.415 4.556 0.034 0.000 0.300 777 H C 2.304 177.694 175.328 0.104 0.000 1.090 777 H CA 1.799 57.903 56.048 0.093 0.000 1.327 777 H CB 0.112 29.907 29.762 0.054 0.000 1.383 777 H HN 0.285 nan 8.280 nan 0.000 0.508 778 M N -0.248 119.440 119.600 0.146 0.000 2.159 778 M HA -0.187 4.315 4.480 0.036 0.000 0.263 778 M C 2.643 178.993 176.300 0.083 0.000 1.063 778 M CA 1.500 56.849 55.300 0.083 0.000 1.110 778 M CB -0.160 32.496 32.600 0.094 0.000 1.374 778 M HN 0.258 nan 8.290 nan 0.000 0.411 779 M N -0.367 119.317 119.600 0.140 0.000 2.175 779 M HA -0.192 4.309 4.480 0.036 0.000 0.264 779 M C 2.181 178.791 176.300 0.515 0.000 1.063 779 M CA 1.513 56.960 55.300 0.246 0.000 1.119 779 M CB -0.306 32.303 32.600 0.015 0.000 1.377 779 M HN 0.052 nan 8.290 nan 0.000 0.415 780 K N 0.851 121.501 120.400 0.417 0.000 2.026 780 K HA -0.156 4.186 4.320 0.036 0.000 0.208 780 K C 1.600 178.347 176.600 0.245 0.000 1.048 780 K CA 1.626 58.073 56.287 0.267 0.000 0.929 780 K CB -0.056 32.351 32.500 -0.155 0.000 0.713 780 K HN 0.324 nan 8.250 nan 0.000 0.439 781 E N 0.364 120.584 120.200 0.033 0.000 2.085 781 E HA -0.247 4.124 4.350 0.036 0.000 0.194 781 E C 1.983 178.646 176.600 0.104 0.000 0.994 781 E CA 1.451 57.867 56.400 0.026 0.000 0.801 781 E CB -0.113 29.542 29.700 -0.075 0.000 0.743 781 E HN 0.322 nan 8.360 nan 0.000 0.453 782 K N 0.177 120.614 120.400 0.062 0.000 2.063 782 K HA -0.182 4.160 4.320 0.036 0.000 0.208 782 K C 1.504 177.989 176.600 -0.192 0.000 1.048 782 K CA 1.603 57.804 56.287 -0.143 0.000 0.928 782 K CB -0.097 32.220 32.500 -0.305 0.000 0.713 782 K HN 0.174 nan 8.250 nan 0.000 0.442 783 W N -1.147 120.327 121.300 0.290 0.000 2.942 783 W HA 0.104 4.783 4.660 0.032 0.000 0.263 783 W C 1.673 178.317 176.519 0.208 0.000 1.296 783 W CA -0.630 56.847 57.345 0.220 0.000 1.504 783 W CB 0.162 29.738 29.460 0.194 0.000 1.096 783 W HN 0.162 nan 8.180 nan 0.000 0.639 784 W N 0.578 122.039 121.300 0.268 0.000 2.872 784 W HA 0.156 4.840 4.660 0.040 0.000 0.266 784 W C 1.656 178.253 176.519 0.130 0.000 1.276 784 W CA 0.281 57.782 57.345 0.260 0.000 1.471 784 W CB -0.394 29.173 29.460 0.178 0.000 1.071 784 W HN -0.399 nan 8.180 nan 0.000 0.619 785 R N 1.806 122.463 120.500 0.262 0.000 2.566 785 R HA 0.341 4.702 4.340 0.036 0.000 0.273 785 R C 0.126 176.463 176.300 0.061 0.000 0.981 785 R CA 1.288 57.459 56.100 0.119 0.000 1.091 785 R CB -0.673 29.659 30.300 0.053 0.000 0.924 785 R HN 0.165 nan 8.270 nan 0.000 0.411 786 G N -1.053 107.765 108.800 0.030 0.000 2.725 786 G HA2 0.549 4.531 3.960 0.036 0.000 0.288 786 G HA3 0.549 4.531 3.960 0.036 0.000 0.288 786 G C -0.061 174.851 174.900 0.020 0.000 1.399 786 G CA -0.144 44.981 45.100 0.043 0.000 0.859 786 G HN 1.325 nan 8.290 nan 0.000 0.479 787 N N -0.894 117.823 118.700 0.028 0.000 2.301 787 N HA 0.384 5.146 4.740 0.036 0.000 0.267 787 N C 1.182 176.690 175.510 -0.002 0.000 1.304 787 N CA 0.739 53.798 53.050 0.016 0.000 0.851 787 N CB 0.541 39.041 38.487 0.022 0.000 1.070 787 N HN 1.449 nan 8.380 nan 0.000 0.483 788 G N -0.599 108.192 108.800 -0.016 0.000 3.228 788 G HA2 0.371 4.353 3.960 0.036 0.000 0.245 788 G HA3 0.371 4.353 3.960 0.036 0.000 0.245 788 G C -0.011 174.877 174.900 -0.019 0.000 1.051 788 G CA 0.375 45.461 45.100 -0.024 0.000 0.809 788 G HN 0.779 nan 8.290 nan 0.000 0.531 789 c N 0.555 119.148 118.600 -0.012 0.000 2.802 789 c HA 0.672 5.263 4.570 0.036 0.000 0.307 789 c C -1.851 172.238 174.090 -0.001 0.000 1.222 789 c CA -1.206 55.117 56.329 -0.009 0.000 1.580 789 c CB 1.595 44.099 42.510 -0.011 0.000 2.119 789 c HN 0.286 nan 8.230 nan 0.000 0.479 790 P HA 0.000 nan 4.420 nan 0.000 0.216 790 P CA 0.000 63.101 63.100 0.002 0.000 0.800 790 P CB 0.000 31.701 31.700 0.001 0.000 0.726