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 3fvk_1_B DATA FIRST_RESID 415 DATA SEQUENCE ANRTLIVTTI LEEPYVMYRK SDKPLYGNDR FEGYCLDLLK ELSNILGFIY DATA SEQUENCE DVKLVPDGKY GAQNDKGEWN GMVKELIDHR ADLAVAPLTI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXGTXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXPID SADDLAKQTK DATA SEQUENCE IEYGAVRDGS TMTFFKKSKI STYEKMWAFM SSRQQTALVR NSDEGIQRVL DATA SEQUENCE TTDYALLMES TSIEYVTQRN cNLTQIGGLI DSKGYGVGTP IGSPYRDKIT DATA SEQUENCE IAILQLQEEG KLHMMKEKWW RGNGcP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 415 A HA 0.000 nan 4.320 nan 0.000 0.244 415 A C 0.000 177.617 177.584 0.055 0.000 1.274 415 A CA 0.000 52.062 52.037 0.042 0.000 0.836 415 A CB 0.000 19.023 19.000 0.038 0.000 0.831 416 N N 1.463 120.208 118.700 0.076 0.000 2.412 416 N HA 0.101 4.949 4.740 0.179 0.000 0.254 416 N C 0.395 175.958 175.510 0.089 0.000 1.232 416 N CA 0.124 53.233 53.050 0.098 0.000 0.880 416 N CB 0.452 39.026 38.487 0.146 0.000 1.076 416 N HN 0.748 nan 8.380 nan 0.000 0.458 417 R N 0.812 121.359 120.500 0.079 0.000 2.585 417 R HA -0.023 4.424 4.340 0.179 0.000 0.275 417 R C -0.363 175.966 176.300 0.049 0.000 1.018 417 R CA 0.240 56.373 56.100 0.055 0.000 1.072 417 R CB 0.235 30.563 30.300 0.047 0.000 0.953 417 R HN 0.418 nan 8.270 nan 0.000 0.419 418 T N 6.031 120.610 114.554 0.042 0.000 2.853 418 T HA 0.110 4.567 4.350 0.179 0.000 0.298 418 T C 0.332 175.037 174.700 0.007 0.000 0.978 418 T CA -0.102 62.028 62.100 0.050 0.000 1.152 418 T CB 0.204 69.095 68.868 0.038 0.000 0.914 418 T HN 0.371 nan 8.240 nan 0.000 0.539 419 L N 4.262 125.475 121.223 -0.016 0.000 2.380 419 L HA 0.397 4.845 4.340 0.179 0.000 0.273 419 L C 0.464 177.305 176.870 -0.048 0.000 1.138 419 L CA -0.518 54.225 54.840 -0.162 0.000 0.832 419 L CB 0.485 42.241 42.059 -0.506 0.000 1.124 419 L HN 0.518 nan 8.230 nan 0.000 0.454 420 I N 3.419 123.939 120.570 -0.083 0.000 2.325 420 I HA 0.195 4.472 4.170 0.179 0.000 0.291 420 I C -0.253 175.818 176.117 -0.077 0.000 1.019 420 I CA -0.447 60.828 61.300 -0.041 0.000 1.302 420 I CB 1.527 39.503 38.000 -0.040 0.000 1.401 420 I HN 0.227 nan 8.210 nan 0.000 0.485 421 V N 5.349 125.241 119.914 -0.036 0.000 2.370 421 V HA 0.217 4.444 4.120 0.179 0.000 0.283 421 V C 0.361 176.397 176.094 -0.096 0.000 1.023 421 V CA -0.456 61.794 62.300 -0.082 0.000 0.857 421 V CB 1.602 33.384 31.823 -0.069 0.000 0.985 421 V HN 0.748 nan 8.190 nan 0.000 0.443 422 T N 3.956 118.436 114.554 -0.123 0.000 2.856 422 T HA 0.570 5.027 4.350 0.179 0.000 0.292 422 T C -0.130 174.464 174.700 -0.175 0.000 0.980 422 T CA 0.237 62.256 62.100 -0.136 0.000 1.091 422 T CB 1.117 69.910 68.868 -0.125 0.000 0.936 422 T HN 0.929 nan 8.240 nan 0.000 0.503 423 T N 3.429 117.852 114.554 -0.218 0.000 2.671 423 T HA 0.706 5.164 4.350 0.179 0.000 0.300 423 T C -1.814 172.698 174.700 -0.312 0.000 1.238 423 T CA -0.633 61.304 62.100 -0.272 0.000 1.020 423 T CB 1.081 69.761 68.868 -0.313 0.000 1.503 423 T HN 0.683 nan 8.240 nan 0.000 0.497 424 I N 1.096 121.457 120.570 -0.348 0.000 2.827 424 I HA 0.516 4.794 4.170 0.179 0.000 0.298 424 I C -1.327 174.617 176.117 -0.290 0.000 1.235 424 I CA -1.190 59.900 61.300 -0.350 0.000 1.021 424 I CB 1.797 39.470 38.000 -0.544 0.000 1.259 424 I HN 0.601 nan 8.210 nan 0.000 0.427 425 L N 5.360 126.445 121.223 -0.230 0.000 2.410 425 L HA 0.356 4.804 4.340 0.179 0.000 0.273 425 L C -0.604 176.217 176.870 -0.083 0.000 1.144 425 L CA 0.408 55.139 54.840 -0.182 0.000 0.863 425 L CB 0.322 42.282 42.059 -0.165 0.000 1.140 425 L HN 0.479 nan 8.230 nan 0.000 0.463 426 E N 2.838 123.007 120.200 -0.052 0.000 2.539 426 E HA 0.157 4.614 4.350 0.179 0.000 0.332 426 E C -1.226 175.384 176.600 0.015 0.000 0.910 426 E CA -0.366 56.059 56.400 0.043 0.000 0.785 426 E CB 0.961 30.729 29.700 0.114 0.000 1.406 426 E HN 0.464 nan 8.360 nan 0.000 0.391 427 E N 4.862 125.026 120.200 -0.060 0.000 2.392 427 E HA 0.116 4.574 4.350 0.179 0.000 0.264 427 E C -1.732 174.494 176.600 -0.623 0.000 1.024 427 E CA -1.448 54.790 56.400 -0.271 0.000 0.903 427 E CB 0.866 30.493 29.700 -0.121 0.000 0.963 427 E HN 0.330 nan 8.360 nan 0.000 0.432 428 P HA 0.042 nan 4.420 nan 0.000 0.259 428 P C -0.085 176.709 177.300 -0.843 0.000 1.530 428 P CA 0.204 62.707 63.100 -0.995 0.000 1.022 428 P CB 0.054 30.985 31.700 -1.282 0.000 1.514 429 Y N 0.050 120.086 120.300 -0.440 0.000 2.184 429 Y HA 0.012 4.673 4.550 0.186 0.000 0.290 429 Y C 1.356 177.061 175.900 -0.326 0.000 1.129 429 Y CA 0.994 58.927 58.100 -0.278 0.000 1.144 429 Y CB -0.135 38.241 38.460 -0.141 0.000 0.995 429 Y HN -0.251 nan 8.280 nan 0.000 0.513 430 V N 2.745 122.579 119.914 -0.133 0.000 2.610 430 V HA 0.376 4.603 4.120 0.179 0.000 0.298 430 V C -0.506 175.485 176.094 -0.172 0.000 1.067 430 V CA -0.830 61.356 62.300 -0.191 0.000 0.894 430 V CB 1.624 33.305 31.823 -0.238 0.000 1.015 430 V HN 0.175 nan 8.190 nan 0.000 0.432 431 M N 3.049 122.577 119.600 -0.119 0.000 2.622 431 M HA 0.649 5.236 4.480 0.179 0.000 0.276 431 M C -1.863 174.460 176.300 0.038 0.000 1.265 431 M CA -0.840 54.416 55.300 -0.074 0.000 0.850 431 M CB 1.909 34.490 32.600 -0.031 0.000 1.720 431 M HN 0.380 nan 8.290 nan 0.000 0.465 432 Y N 1.371 121.748 120.300 0.128 0.000 2.465 432 Y HA 0.360 5.019 4.550 0.181 0.000 0.331 432 Y C 1.039 176.952 175.900 0.022 0.000 1.102 432 Y CA 0.226 58.352 58.100 0.043 0.000 1.358 432 Y CB 0.315 38.770 38.460 -0.009 0.000 1.213 432 Y HN 0.625 nan 8.280 nan 0.000 0.525 433 R N 2.435 123.033 120.500 0.163 0.000 2.537 433 R HA 0.287 4.735 4.340 0.179 0.000 0.280 433 R C 0.050 176.392 176.300 0.070 0.000 1.058 433 R CA -0.245 55.919 56.100 0.108 0.000 1.057 433 R CB 0.248 30.592 30.300 0.074 0.000 0.973 433 R HN 0.749 nan 8.270 nan 0.000 0.438 434 K N 1.812 122.252 120.400 0.066 0.000 2.350 434 K HA 0.185 4.613 4.320 0.179 0.000 0.279 434 K C -0.302 176.303 176.600 0.009 0.000 1.027 434 K CA -0.019 56.289 56.287 0.034 0.000 0.969 434 K CB 1.415 33.940 32.500 0.042 0.000 0.954 434 K HN 0.661 nan 8.250 nan 0.000 0.474 435 S N 0.312 116.001 115.700 -0.018 0.000 2.550 435 S HA 0.362 4.940 4.470 0.179 0.000 0.270 435 S C -0.508 174.070 174.600 -0.036 0.000 1.145 435 S CA -0.561 57.622 58.200 -0.029 0.000 0.852 435 S CB 1.498 64.666 63.200 -0.053 0.000 1.119 435 S HN 0.634 nan 8.310 nan 0.000 0.465 436 D N 1.782 122.166 120.400 -0.027 0.000 2.323 436 D HA 0.183 4.930 4.640 0.179 0.000 0.209 436 D C 0.773 177.052 176.300 -0.034 0.000 0.973 436 D CA 0.808 54.793 54.000 -0.026 0.000 0.874 436 D CB 0.245 41.036 40.800 -0.014 0.000 0.930 436 D HN 0.651 nan 8.370 nan 0.000 0.521 437 K N 1.312 121.686 120.400 -0.044 0.000 2.350 437 K HA 0.580 5.007 4.320 0.179 0.000 0.241 437 K C -2.881 173.656 176.600 -0.105 0.000 0.994 437 K CA -1.706 54.551 56.287 -0.050 0.000 0.839 437 K CB 0.176 32.665 32.500 -0.019 0.000 1.244 437 K HN -0.235 nan 8.250 nan 0.000 0.443 438 P HA 0.312 nan 4.420 nan 0.000 0.268 438 P C -0.864 176.162 177.300 -0.457 0.000 1.204 438 P CA -0.246 62.667 63.100 -0.311 0.000 0.768 438 P CB 0.339 31.858 31.700 -0.300 0.000 0.842 439 L N 3.669 124.564 121.223 -0.546 0.000 2.331 439 L HA 0.517 4.964 4.340 0.179 0.000 0.275 439 L C -0.380 176.079 176.870 -0.684 0.000 1.022 439 L CA -0.778 53.789 54.840 -0.457 0.000 0.812 439 L CB 0.937 42.843 42.059 -0.255 0.000 1.257 439 L HN 0.379 nan 8.230 nan 0.000 0.435 440 Y N -0.082 120.168 120.300 -0.083 0.000 2.576 440 Y HA 0.688 5.345 4.550 0.179 0.000 0.346 440 Y C 0.831 176.696 175.900 -0.058 0.000 1.018 440 Y CA -0.115 57.943 58.100 -0.069 0.000 1.050 440 Y CB 1.756 40.191 38.460 -0.042 0.000 1.280 440 Y HN 0.777 nan 8.280 nan 0.000 0.474 441 G N 1.559 110.439 108.800 0.134 0.000 2.566 441 G HA2 -0.375 3.692 3.960 0.179 0.000 0.280 441 G HA3 -0.375 3.692 3.960 0.179 0.000 0.280 441 G C 0.617 175.578 174.900 0.101 0.000 1.225 441 G CA 0.555 45.722 45.100 0.111 0.000 0.966 441 G HN 0.686 nan 8.290 nan 0.000 0.560 442 N N 1.257 120.037 118.700 0.134 0.000 2.381 442 N HA -0.015 4.832 4.740 0.179 0.000 0.182 442 N C 1.544 177.140 175.510 0.144 0.000 1.025 442 N CA 1.470 54.657 53.050 0.228 0.000 0.888 442 N CB -0.352 38.231 38.487 0.161 0.000 0.965 442 N HN 0.513 nan 8.380 nan 0.000 0.438 443 D N 0.597 121.024 120.400 0.043 0.000 2.309 443 D HA -0.066 4.682 4.640 0.179 0.000 0.212 443 D C 1.710 177.960 176.300 -0.084 0.000 0.968 443 D CA 0.429 54.435 54.000 0.009 0.000 0.882 443 D CB -0.067 40.742 40.800 0.014 0.000 0.918 443 D HN 0.296 nan 8.370 nan 0.000 0.503 444 R N -0.623 119.716 120.500 -0.268 0.000 2.152 444 R HA -0.047 4.400 4.340 0.179 0.000 0.232 444 R C 0.141 176.193 176.300 -0.415 0.000 1.117 444 R CA 0.618 56.429 56.100 -0.481 0.000 0.981 444 R CB 0.008 29.781 30.300 -0.878 0.000 0.870 444 R HN 0.127 nan 8.270 nan 0.000 0.451 445 F N 0.203 120.210 119.950 0.095 0.000 2.507 445 F HA 0.325 4.961 4.527 0.183 0.000 0.327 445 F C 0.230 176.041 175.800 0.019 0.000 1.068 445 F CA -1.280 56.737 58.000 0.029 0.000 0.965 445 F CB 1.446 40.433 39.000 -0.022 0.000 1.192 445 F HN -0.049 nan 8.300 nan 0.000 0.476 446 E N 0.279 120.581 120.200 0.170 0.000 2.449 446 E HA 0.847 5.304 4.350 0.179 0.000 0.278 446 E C -0.700 175.751 176.600 -0.249 0.000 0.992 446 E CA -1.326 55.109 56.400 0.057 0.000 0.807 446 E CB 2.476 32.287 29.700 0.184 0.000 1.350 446 E HN 0.960 nan 8.360 nan 0.000 0.462 447 G N -0.315 108.068 108.800 -0.695 0.000 2.361 447 G HA2 -0.148 3.919 3.960 0.179 0.000 0.331 447 G HA3 -0.148 3.919 3.960 0.179 0.000 0.331 447 G C -0.502 173.573 174.900 -1.375 0.000 1.324 447 G CA -0.317 43.859 45.100 -1.539 0.000 0.984 447 G HN 0.690 nan 8.290 nan 0.000 0.586 448 Y N -0.206 119.149 120.300 -1.576 0.000 2.114 448 Y HA -0.199 4.458 4.550 0.178 0.000 0.282 448 Y C 3.008 178.742 175.900 -0.276 0.000 1.165 448 Y CA 3.221 60.904 58.100 -0.696 0.000 1.148 448 Y CB -0.288 38.019 38.460 -0.254 0.000 0.972 448 Y HN 0.565 nan 8.280 nan 0.000 0.504 449 C N -0.188 119.114 119.300 0.003 0.000 2.450 449 C HA -0.104 4.464 4.460 0.179 0.000 0.279 449 C C 2.634 177.517 174.990 -0.178 0.000 1.335 449 C CA 0.368 59.356 59.018 -0.051 0.000 1.749 449 C CB -1.292 26.453 27.740 0.008 0.000 1.963 449 C HN 0.587 nan 8.230 nan 0.000 0.501 450 L N 0.892 122.011 121.223 -0.173 0.000 2.056 450 L HA -0.100 4.347 4.340 0.179 0.000 0.207 450 L C 2.143 178.973 176.870 -0.067 0.000 1.078 450 L CA 2.026 56.812 54.840 -0.089 0.000 0.749 450 L CB -1.555 40.496 42.059 -0.013 0.000 0.901 450 L HN 0.321 nan 8.230 nan 0.000 0.433 451 D N -0.267 120.085 120.400 -0.079 0.000 2.144 451 D HA -0.169 4.578 4.640 0.179 0.000 0.199 451 D C 2.182 178.391 176.300 -0.152 0.000 0.984 451 D CA 0.695 54.675 54.000 -0.032 0.000 0.834 451 D CB -0.109 40.747 40.800 0.093 0.000 0.955 451 D HN 0.104 nan 8.370 nan 0.000 0.465 452 L N 0.475 121.522 121.223 -0.293 0.000 2.012 452 L HA -0.120 4.328 4.340 0.179 0.000 0.210 452 L C 2.096 178.816 176.870 -0.249 0.000 1.073 452 L CA 1.434 56.075 54.840 -0.332 0.000 0.748 452 L CB -0.566 41.211 42.059 -0.470 0.000 0.891 452 L HN 0.038 nan 8.230 nan 0.000 0.431 453 L N -0.798 120.266 121.223 -0.264 0.000 2.046 453 L HA -0.246 4.202 4.340 0.179 0.000 0.208 453 L C 2.596 179.304 176.870 -0.271 0.000 1.077 453 L CA 1.482 56.102 54.840 -0.366 0.000 0.747 453 L CB -0.436 41.270 42.059 -0.587 0.000 0.896 453 L HN 0.271 nan 8.230 nan 0.000 0.432 454 K N -0.565 119.780 120.400 -0.092 0.000 2.057 454 K HA -0.176 4.251 4.320 0.179 0.000 0.207 454 K C 2.035 178.595 176.600 -0.067 0.000 1.049 454 K CA 1.180 57.470 56.287 0.004 0.000 0.931 454 K CB -0.065 32.460 32.500 0.042 0.000 0.714 454 K HN 0.282 nan 8.250 nan 0.000 0.440 455 E N 1.016 121.160 120.200 -0.093 0.000 2.028 455 E HA -0.120 4.337 4.350 0.179 0.000 0.190 455 E C 2.231 178.766 176.600 -0.108 0.000 0.984 455 E CA 0.893 57.241 56.400 -0.086 0.000 0.800 455 E CB -0.242 29.410 29.700 -0.080 0.000 0.758 455 E HN 0.271 nan 8.360 nan 0.000 0.448 456 L N 1.568 122.712 121.223 -0.133 0.000 2.012 456 L HA -0.210 4.238 4.340 0.179 0.000 0.210 456 L C 2.757 179.486 176.870 -0.235 0.000 1.073 456 L CA 1.698 56.476 54.840 -0.104 0.000 0.748 456 L CB -0.709 41.324 42.059 -0.043 0.000 0.891 456 L HN 0.154 nan 8.230 nan 0.000 0.431 457 S N -0.600 114.798 115.700 -0.504 0.000 2.382 457 S HA -0.176 4.401 4.470 0.179 0.000 0.228 457 S C 1.738 176.049 174.600 -0.482 0.000 1.027 457 S CA 1.417 59.003 58.200 -1.024 0.000 0.991 457 S CB -0.560 62.117 63.200 -0.871 0.000 0.823 457 S HN 0.356 nan 8.310 nan 0.000 0.469 458 N N 1.856 120.414 118.700 -0.236 0.000 2.104 458 N HA 0.088 4.936 4.740 0.179 0.000 0.190 458 N C 1.583 177.044 175.510 -0.083 0.000 1.024 458 N CA 1.658 54.635 53.050 -0.122 0.000 0.853 458 N CB -0.514 37.930 38.487 -0.071 0.000 1.008 458 N HN 0.517 nan 8.380 nan 0.000 0.424 459 I N -0.590 119.938 120.570 -0.071 0.000 2.353 459 I HA -0.162 4.115 4.170 0.179 0.000 0.248 459 I C 0.977 177.111 176.117 0.029 0.000 1.119 459 I CA 0.642 61.936 61.300 -0.011 0.000 1.417 459 I CB 0.071 38.075 38.000 0.006 0.000 1.078 459 I HN 0.105 nan 8.210 nan 0.000 0.421 460 L N -0.094 121.153 121.223 0.040 0.000 2.513 460 L HA 0.296 4.744 4.340 0.179 0.000 0.222 460 L C 1.352 178.349 176.870 0.213 0.000 1.096 460 L CA 0.631 55.586 54.840 0.191 0.000 0.857 460 L CB -0.860 41.456 42.059 0.428 0.000 1.026 460 L HN 0.368 nan 8.230 nan 0.000 0.469 461 G N 0.548 109.386 108.800 0.063 0.000 2.303 461 G HA2 -0.259 3.808 3.960 0.179 0.000 0.260 461 G HA3 -0.259 3.808 3.960 0.179 0.000 0.260 461 G C -0.041 174.970 174.900 0.184 0.000 1.106 461 G CA 0.344 45.493 45.100 0.082 0.000 0.900 461 G HN 0.319 nan 8.290 nan 0.000 0.495 462 F N -1.262 118.739 119.950 0.086 0.000 2.613 462 F HA 0.866 5.500 4.527 0.179 0.000 0.314 462 F C 0.035 175.902 175.800 0.111 0.000 1.075 462 F CA -1.992 56.060 58.000 0.085 0.000 0.945 462 F CB 1.132 40.170 39.000 0.065 0.000 1.310 462 F HN 0.302 nan 8.300 nan 0.000 0.467 463 I N 0.505 121.250 120.570 0.292 0.000 2.947 463 I HA 0.846 5.124 4.170 0.179 0.000 0.314 463 I C -1.530 174.802 176.117 0.357 0.000 1.028 463 I CA -1.336 60.055 61.300 0.151 0.000 1.077 463 I CB 2.152 40.122 38.000 -0.050 0.000 1.274 463 I HN 0.873 nan 8.210 nan 0.000 0.485 464 Y N -0.796 119.608 120.300 0.172 0.000 2.609 464 Y HA 0.674 5.333 4.550 0.182 0.000 0.336 464 Y C -1.885 174.061 175.900 0.077 0.000 1.129 464 Y CA -1.390 56.796 58.100 0.143 0.000 1.040 464 Y CB 0.991 39.583 38.460 0.219 0.000 1.310 464 Y HN 0.379 nan 8.280 nan 0.000 0.460 465 D N 1.564 122.087 120.400 0.204 0.000 2.471 465 D HA 0.422 5.170 4.640 0.179 0.000 0.245 465 D C -1.043 175.356 176.300 0.166 0.000 1.116 465 D CA -0.337 53.742 54.000 0.131 0.000 0.853 465 D CB 2.417 43.262 40.800 0.074 0.000 1.123 465 D HN 0.506 nan 8.370 nan 0.000 0.540 466 V N 4.208 124.243 119.914 0.202 0.000 2.455 466 V HA 0.229 4.457 4.120 0.179 0.000 0.273 466 V C 0.283 176.421 176.094 0.073 0.000 1.045 466 V CA -0.142 62.222 62.300 0.108 0.000 0.976 466 V CB 0.624 32.503 31.823 0.094 0.000 0.993 466 V HN 0.229 nan 8.190 nan 0.000 0.475 467 K N 5.747 126.133 120.400 -0.024 0.000 2.502 467 K HA 0.507 4.934 4.320 0.179 0.000 0.254 467 K C -0.796 175.753 176.600 -0.085 0.000 0.947 467 K CA -0.610 55.675 56.287 -0.003 0.000 0.834 467 K CB 2.351 34.857 32.500 0.009 0.000 1.112 467 K HN 0.491 nan 8.250 nan 0.000 0.427 468 L N 1.952 123.136 121.223 -0.066 0.000 2.490 468 L HA 0.081 4.528 4.340 0.179 0.000 0.274 468 L C 0.892 177.718 176.870 -0.074 0.000 1.201 468 L CA -0.443 54.331 54.840 -0.111 0.000 0.869 468 L CB 0.573 42.611 42.059 -0.036 0.000 1.123 468 L HN 0.272 nan 8.230 nan 0.000 0.484 469 V N 7.120 126.965 119.914 -0.115 0.000 2.509 469 V HA -0.004 4.223 4.120 0.179 0.000 0.297 469 V C -1.135 174.931 176.094 -0.046 0.000 1.014 469 V CA -0.803 61.444 62.300 -0.088 0.000 1.127 469 V CB 1.118 32.866 31.823 -0.125 0.000 0.925 469 V HN 0.669 nan 8.190 nan 0.000 0.480 470 P HA -0.146 nan 4.420 nan 0.000 0.216 470 P C 0.971 178.273 177.300 0.004 0.000 1.153 470 P CA 1.635 64.736 63.100 0.002 0.000 0.858 470 P CB 0.045 31.751 31.700 0.009 0.000 0.789 471 D N -1.713 118.688 120.400 0.001 0.000 2.349 471 D HA 0.058 4.805 4.640 0.179 0.000 0.224 471 D C 1.304 177.608 176.300 0.005 0.000 1.029 471 D CA 0.641 54.648 54.000 0.012 0.000 0.879 471 D CB -1.178 39.637 40.800 0.024 0.000 0.906 471 D HN 0.201 nan 8.370 nan 0.000 0.528 472 G N 0.194 108.981 108.800 -0.022 0.000 2.203 472 G HA2 -0.334 3.733 3.960 0.179 0.000 0.263 472 G HA3 -0.334 3.733 3.960 0.179 0.000 0.263 472 G C 0.003 174.878 174.900 -0.042 0.000 1.012 472 G CA 0.588 45.665 45.100 -0.039 0.000 0.749 472 G HN 0.526 nan 8.290 nan 0.000 0.512 473 K N -1.723 118.653 120.400 -0.039 0.000 2.281 473 K HA 0.623 5.050 4.320 0.179 0.000 0.242 473 K C 0.600 177.175 176.600 -0.041 0.000 0.971 473 K CA -1.103 55.199 56.287 0.025 0.000 0.834 473 K CB 1.273 33.828 32.500 0.092 0.000 1.181 473 K HN 0.009 nan 8.250 nan 0.000 0.435 474 Y N 0.608 120.938 120.300 0.050 0.000 2.153 474 Y HA 0.080 4.737 4.550 0.178 0.000 0.289 474 Y C 1.133 177.092 175.900 0.098 0.000 1.119 474 Y CA 1.126 59.256 58.100 0.051 0.000 1.116 474 Y CB 0.489 38.981 38.460 0.052 0.000 1.004 474 Y HN 0.776 nan 8.280 nan 0.000 0.501 475 G N -0.727 108.267 108.800 0.323 0.000 2.380 475 G HA2 0.470 4.538 3.960 0.179 0.000 0.250 475 G HA3 0.470 4.538 3.960 0.179 0.000 0.250 475 G C -1.759 173.404 174.900 0.438 0.000 1.578 475 G CA -0.494 44.821 45.100 0.359 0.000 0.974 475 G HN 0.446 nan 8.290 nan 0.000 0.680 476 A N 1.842 124.840 122.820 0.297 0.000 2.566 476 A HA 0.921 5.349 4.320 0.179 0.000 0.292 476 A C -0.457 176.871 177.584 -0.426 0.000 1.112 476 A CA -0.592 51.432 52.037 -0.021 0.000 0.707 476 A CB 2.036 21.034 19.000 -0.003 0.000 1.302 476 A HN 0.997 nan 8.150 nan 0.000 0.409 477 Q N 0.855 120.116 119.800 -0.897 0.000 2.271 477 Q HA 0.374 4.821 4.340 0.179 0.000 0.258 477 Q C -0.137 175.595 176.000 -0.447 0.000 0.936 477 Q CA -0.777 54.404 55.803 -1.037 0.000 0.909 477 Q CB 0.892 28.785 28.738 -1.407 0.000 1.253 477 Q HN 0.891 nan 8.270 nan 0.000 0.440 478 N N 2.189 120.714 118.700 -0.291 0.000 2.322 478 N HA -0.003 4.844 4.740 0.179 0.000 0.270 478 N C -0.254 175.185 175.510 -0.118 0.000 1.286 478 N CA -0.137 52.829 53.050 -0.140 0.000 0.948 478 N CB 0.347 38.789 38.487 -0.075 0.000 1.164 478 N HN 0.455 nan 8.380 nan 0.000 0.551 479 D N -1.907 118.460 120.400 -0.055 0.000 2.355 479 D HA 0.049 4.796 4.640 0.179 0.000 0.253 479 D C 0.448 176.729 176.300 -0.032 0.000 1.187 479 D CA 0.617 54.597 54.000 -0.033 0.000 0.900 479 D CB -0.352 40.447 40.800 -0.003 0.000 0.915 479 D HN 0.782 nan 8.370 nan 0.000 0.516 480 K N -0.684 119.687 120.400 -0.049 0.000 2.585 480 K HA 0.433 4.860 4.320 0.179 0.000 0.210 480 K C 1.237 177.813 176.600 -0.040 0.000 1.294 480 K CA 0.238 56.506 56.287 -0.032 0.000 1.025 480 K CB 0.103 32.593 32.500 -0.017 0.000 1.076 480 K HN 0.145 nan 8.250 nan 0.000 0.613 481 G N 0.903 109.648 108.800 -0.092 0.000 2.157 481 G HA2 -0.213 3.854 3.960 0.179 0.000 0.248 481 G HA3 -0.213 3.854 3.960 0.179 0.000 0.248 481 G C -0.206 174.629 174.900 -0.107 0.000 0.979 481 G CA 0.258 45.295 45.100 -0.105 0.000 0.650 481 G HN 0.578 nan 8.290 nan 0.000 0.529 482 E N -0.509 119.625 120.200 -0.110 0.000 2.229 482 E HA 0.456 4.914 4.350 0.179 0.000 0.283 482 E C -0.099 176.439 176.600 -0.102 0.000 1.030 482 E CA -0.737 55.650 56.400 -0.023 0.000 0.836 482 E CB 0.752 30.456 29.700 0.007 0.000 1.068 482 E HN 0.383 nan 8.360 nan 0.000 0.401 483 W N 2.558 123.867 121.300 0.015 0.000 2.332 483 W HA 0.197 4.950 4.660 0.155 0.000 0.351 483 W C 0.611 177.141 176.519 0.017 0.000 1.195 483 W CA -0.199 57.156 57.345 0.017 0.000 1.334 483 W CB 0.669 30.133 29.460 0.007 0.000 1.206 483 W HN 0.559 nan 8.180 nan 0.000 0.637 484 N N -0.076 118.803 118.700 0.298 0.000 3.167 484 N HA 0.766 5.613 4.740 0.179 0.000 0.323 484 N C 0.306 175.924 175.510 0.179 0.000 1.478 484 N CA -0.127 53.031 53.050 0.181 0.000 0.753 484 N CB 0.122 38.678 38.487 0.115 0.000 1.721 484 N HN 0.753 nan 8.380 nan 0.000 0.618 485 G N -0.428 108.434 108.800 0.103 0.000 2.601 485 G HA2 -0.312 3.756 3.960 0.179 0.000 0.261 485 G HA3 -0.312 3.756 3.960 0.179 0.000 0.261 485 G C 0.632 175.541 174.900 0.015 0.000 1.289 485 G CA 0.538 45.673 45.100 0.058 0.000 0.920 485 G HN 0.677 nan 8.290 nan 0.000 0.571 486 M N -0.427 119.155 119.600 -0.030 0.000 2.213 486 M HA -0.090 4.497 4.480 0.179 0.000 0.263 486 M C 2.759 179.008 176.300 -0.084 0.000 1.062 486 M CA 1.870 57.124 55.300 -0.077 0.000 1.105 486 M CB -0.472 32.060 32.600 -0.113 0.000 1.385 486 M HN 0.380 nan 8.290 nan 0.000 0.417 487 V N 0.658 120.542 119.914 -0.049 0.000 2.295 487 V HA -0.302 3.925 4.120 0.179 0.000 0.246 487 V C 2.341 178.332 176.094 -0.172 0.000 1.049 487 V CA 1.990 64.185 62.300 -0.175 0.000 1.024 487 V CB -0.819 30.874 31.823 -0.217 0.000 0.648 487 V HN 0.494 nan 8.190 nan 0.000 0.447 488 K N -0.160 120.233 120.400 -0.011 0.000 2.097 488 K HA -0.220 4.207 4.320 0.179 0.000 0.206 488 K C 2.145 178.725 176.600 -0.033 0.000 1.049 488 K CA 1.513 57.812 56.287 0.021 0.000 0.933 488 K CB -0.097 32.469 32.500 0.110 0.000 0.717 488 K HN 0.399 nan 8.250 nan 0.000 0.442 489 E N 0.952 121.122 120.200 -0.050 0.000 2.118 489 E HA -0.191 4.267 4.350 0.179 0.000 0.195 489 E C 2.098 178.632 176.600 -0.110 0.000 0.992 489 E CA 1.039 57.400 56.400 -0.065 0.000 0.804 489 E CB -0.171 29.484 29.700 -0.075 0.000 0.741 489 E HN 0.406 nan 8.360 nan 0.000 0.458 490 L N 0.162 121.283 121.223 -0.169 0.000 2.044 490 L HA -0.081 4.367 4.340 0.179 0.000 0.205 490 L C 2.578 179.292 176.870 -0.259 0.000 1.075 490 L CA 0.684 55.374 54.840 -0.251 0.000 0.747 490 L CB -0.390 41.488 42.059 -0.301 0.000 0.903 490 L HN 0.057 nan 8.230 nan 0.000 0.435 491 I N 0.207 120.655 120.570 -0.203 0.000 2.208 491 I HA -0.301 3.977 4.170 0.179 0.000 0.245 491 I C 1.356 177.492 176.117 0.031 0.000 1.097 491 I CA 1.293 62.517 61.300 -0.125 0.000 1.363 491 I CB -0.303 37.612 38.000 -0.142 0.000 1.051 491 I HN 0.264 nan 8.210 nan 0.000 0.413 492 D N -0.572 119.842 120.400 0.024 0.000 2.328 492 D HA -0.008 4.739 4.640 0.179 0.000 0.226 492 D C 0.286 176.680 176.300 0.157 0.000 1.066 492 D CA 0.305 54.356 54.000 0.086 0.000 0.861 492 D CB -0.265 40.561 40.800 0.044 0.000 0.912 492 D HN 0.318 nan 8.370 nan 0.000 0.521 493 H N -0.134 118.903 119.070 -0.055 0.000 2.713 493 H HA -0.160 4.504 4.556 0.181 0.000 0.311 493 H C 0.903 176.206 175.328 -0.042 0.000 1.175 493 H CA 0.217 56.235 56.048 -0.050 0.000 1.143 493 H CB -0.393 29.346 29.762 -0.038 0.000 1.434 493 H HN 0.174 nan 8.280 nan 0.000 0.418 494 R N -0.350 120.160 120.500 0.016 0.000 2.210 494 R HA 0.351 4.799 4.340 0.179 0.000 0.203 494 R C 1.067 177.347 176.300 -0.034 0.000 1.010 494 R CA 0.943 57.042 56.100 -0.002 0.000 1.008 494 R CB 0.734 31.029 30.300 -0.010 0.000 0.923 494 R HN 0.340 nan 8.270 nan 0.000 0.469 495 A N 0.244 123.018 122.820 -0.077 0.000 2.498 495 A HA 0.425 4.852 4.320 0.179 0.000 0.298 495 A C -0.195 177.299 177.584 -0.150 0.000 1.075 495 A CA -0.727 51.247 52.037 -0.104 0.000 0.714 495 A CB 1.583 20.514 19.000 -0.116 0.000 1.299 495 A HN -0.073 nan 8.150 nan 0.000 0.407 496 D N 0.143 120.442 120.400 -0.167 0.000 2.183 496 D HA 0.119 4.866 4.640 0.179 0.000 0.205 496 D C 0.120 176.274 176.300 -0.245 0.000 0.962 496 D CA 1.415 55.283 54.000 -0.220 0.000 0.849 496 D CB 0.224 40.831 40.800 -0.322 0.000 0.978 496 D HN 0.439 nan 8.370 nan 0.000 0.488 497 L N -0.168 120.916 121.223 -0.231 0.000 2.434 497 L HA 0.567 5.014 4.340 0.179 0.000 0.260 497 L C -1.011 175.759 176.870 -0.167 0.000 0.983 497 L CA -1.057 53.660 54.840 -0.205 0.000 0.820 497 L CB 2.482 44.403 42.059 -0.229 0.000 1.361 497 L HN -0.260 nan 8.230 nan 0.000 0.410 498 A N 2.301 125.035 122.820 -0.143 0.000 2.273 498 A HA 0.737 5.165 4.320 0.179 0.000 0.315 498 A C -0.762 176.782 177.584 -0.067 0.000 1.256 498 A CA -0.448 51.518 52.037 -0.118 0.000 0.851 498 A CB 1.025 19.954 19.000 -0.119 0.000 1.172 498 A HN 0.370 nan 8.150 nan 0.000 0.508 499 V N 2.209 122.066 119.914 -0.095 0.000 2.304 499 V HA 0.764 4.992 4.120 0.179 0.000 0.278 499 V C 0.294 176.337 176.094 -0.084 0.000 1.018 499 V CA 0.431 62.685 62.300 -0.076 0.000 0.814 499 V CB 0.316 32.050 31.823 -0.147 0.000 1.021 499 V HN 1.409 nan 8.190 nan 0.000 0.440 500 A N 6.407 129.222 122.820 -0.008 0.000 2.540 500 A HA 0.851 5.279 4.320 0.179 0.000 0.291 500 A C -3.088 174.423 177.584 -0.121 0.000 1.083 500 A CA -1.057 50.931 52.037 -0.080 0.000 0.650 500 A CB 1.626 20.552 19.000 -0.124 0.000 1.292 500 A HN 0.424 nan 8.150 nan 0.000 0.435 501 P HA 0.304 nan 4.420 nan 0.000 0.241 501 P C -0.889 175.890 177.300 -0.869 0.000 1.760 501 P CA 0.244 62.549 63.100 -1.325 0.000 1.081 501 P CB -0.323 30.291 31.700 -1.810 0.000 1.975 502 L N 2.852 123.868 121.223 -0.344 0.000 2.265 502 L HA 0.356 4.803 4.340 0.179 0.000 0.289 502 L C 0.014 176.963 176.870 0.132 0.000 1.033 502 L CA 0.011 54.887 54.840 0.060 0.000 0.814 502 L CB 1.008 43.200 42.059 0.222 0.000 1.203 502 L HN -0.015 nan 8.230 nan 0.000 0.423 503 T N 6.343 120.978 114.554 0.134 0.000 2.870 503 T HA 0.353 4.811 4.350 0.179 0.000 0.300 503 T C 0.499 175.064 174.700 -0.225 0.000 0.989 503 T CA 0.045 62.177 62.100 0.054 0.000 1.139 503 T CB 0.065 68.956 68.868 0.039 0.000 0.920 503 T HN 0.405 nan 8.240 nan 0.000 0.537 504 I N 4.594 124.824 120.570 -0.567 0.000 2.421 504 I HA 0.211 4.488 4.170 0.179 0.000 0.291 504 I C 1.082 176.934 176.117 -0.441 0.000 1.089 504 I CA -0.100 60.556 61.300 -1.072 0.000 1.354 504 I CB 0.036 37.510 38.000 -0.878 0.000 1.413 504 I HN 0.693 nan 8.210 nan 0.000 0.513 505 T N 1.847 116.259 114.554 -0.237 0.000 2.906 505 T HA 0.249 4.706 4.350 0.179 0.000 0.295 505 T C 0.636 175.408 174.700 0.120 0.000 1.061 505 T CA -0.701 61.406 62.100 0.012 0.000 1.000 505 T CB 1.424 70.356 68.868 0.105 0.000 1.103 505 T HN 0.507 nan 8.240 nan 0.000 0.486 506 Y N 2.996 123.315 120.300 0.032 0.000 2.081 506 Y HA -0.200 4.344 4.550 -0.010 0.000 0.280 506 Y C 2.312 178.277 175.900 0.109 0.000 1.163 506 Y CA 2.779 60.913 58.100 0.055 0.000 1.135 506 Y CB -0.806 37.671 38.460 0.029 0.000 0.970 506 Y HN 0.531 nan 8.280 nan 0.000 0.498 507 V N -0.750 119.233 119.914 0.115 0.000 2.407 507 V HA -0.222 4.006 4.120 0.179 0.000 0.248 507 V C 2.210 178.400 176.094 0.161 0.000 1.055 507 V CA 2.130 64.491 62.300 0.101 0.000 1.049 507 V CB -0.845 31.154 31.823 0.293 0.000 0.662 507 V HN 0.368 nan 8.190 nan 0.000 0.455 508 R N 0.265 120.872 120.500 0.179 0.000 2.093 508 R HA -0.032 4.415 4.340 0.179 0.000 0.224 508 R C 2.379 178.686 176.300 0.010 0.000 1.101 508 R CA 1.323 57.444 56.100 0.035 0.000 0.979 508 R CB -0.327 30.124 30.300 0.252 0.000 0.877 508 R HN 0.574 nan 8.270 nan 0.000 0.441 509 E N 1.383 121.668 120.200 0.142 0.000 2.265 509 E HA -0.139 4.318 4.350 0.179 0.000 0.196 509 E C 1.222 177.792 176.600 -0.051 0.000 0.996 509 E CA 1.300 57.771 56.400 0.118 0.000 0.832 509 E CB 0.124 29.911 29.700 0.146 0.000 0.756 509 E HN 0.131 nan 8.360 nan 0.000 0.491 510 K N -0.552 119.769 120.400 -0.131 0.000 2.288 510 K HA -0.052 4.376 4.320 0.179 0.000 0.201 510 K C 1.718 178.246 176.600 -0.120 0.000 1.048 510 K CA 1.294 57.497 56.287 -0.140 0.000 0.956 510 K CB 0.315 32.702 32.500 -0.188 0.000 0.746 510 K HN 0.245 nan 8.250 nan 0.000 0.461 511 V N -1.913 117.889 119.914 -0.187 0.000 3.572 511 V HA 0.262 4.490 4.120 0.179 0.000 0.260 511 V C 0.658 176.568 176.094 -0.308 0.000 1.324 511 V CA -0.382 61.766 62.300 -0.254 0.000 1.068 511 V CB -0.299 31.285 31.823 -0.399 0.000 0.837 511 V HN 0.148 nan 8.190 nan 0.000 0.450 512 I N -2.688 117.677 120.570 -0.342 0.000 3.239 512 I HA 0.757 5.035 4.170 0.179 0.000 0.314 512 I C -1.504 174.426 176.117 -0.311 0.000 1.126 512 I CA -0.830 60.242 61.300 -0.380 0.000 0.973 512 I CB 2.134 39.800 38.000 -0.557 0.000 1.252 512 I HN -0.215 nan 8.210 nan 0.000 0.463 513 D N 2.051 122.275 120.400 -0.292 0.000 2.193 513 D HA 0.495 5.242 4.640 0.179 0.000 0.244 513 D C -1.205 174.952 176.300 -0.237 0.000 1.064 513 D CA 0.241 54.139 54.000 -0.170 0.000 0.845 513 D CB 1.631 42.377 40.800 -0.090 0.000 1.148 513 D HN 0.274 nan 8.370 nan 0.000 0.464 514 F N 0.722 120.652 119.950 -0.034 0.000 2.458 514 F HA 0.229 4.872 4.527 0.193 0.000 0.330 514 F C 1.350 177.161 175.800 0.018 0.000 1.082 514 F CA -0.792 57.203 58.000 -0.008 0.000 0.995 514 F CB 1.273 40.269 39.000 -0.008 0.000 1.170 514 F HN 0.141 nan 8.300 nan 0.000 0.478 515 S N 2.531 118.391 115.700 0.266 0.000 2.596 515 S HA 0.228 4.805 4.470 0.179 0.000 0.260 515 S C 0.034 174.741 174.600 0.178 0.000 1.336 515 S CA -0.968 57.352 58.200 0.198 0.000 0.993 515 S CB 0.414 63.738 63.200 0.206 0.000 0.923 515 S HN 0.499 nan 8.310 nan 0.000 0.567 516 K N 1.608 122.086 120.400 0.130 0.000 2.397 516 K HA 0.167 4.594 4.320 0.179 0.000 0.265 516 K C -2.291 174.369 176.600 0.101 0.000 0.982 516 K CA -1.114 55.227 56.287 0.089 0.000 0.931 516 K CB -0.385 32.162 32.500 0.077 0.000 0.943 516 K HN 0.550 nan 8.250 nan 0.000 0.501 517 P HA -0.001 nan 4.420 nan 0.000 0.271 517 P C -0.137 177.207 177.300 0.074 0.000 1.216 517 P CA 0.095 63.167 63.100 -0.048 0.000 0.776 517 P CB 0.147 31.768 31.700 -0.133 0.000 0.881 518 F N 0.166 120.185 119.950 0.115 0.000 2.678 518 F HA 0.559 5.201 4.527 0.192 0.000 0.305 518 F C 0.462 176.354 175.800 0.153 0.000 1.090 518 F CA -0.438 57.657 58.000 0.157 0.000 1.272 518 F CB 0.403 39.541 39.000 0.230 0.000 1.060 518 F HN 0.099 nan 8.300 nan 0.000 0.576 519 M N 1.290 120.805 119.600 -0.142 0.000 2.562 519 M HA 0.401 4.989 4.480 0.179 0.000 0.281 519 M C -1.471 174.629 176.300 -0.333 0.000 1.195 519 M CA -0.410 54.805 55.300 -0.142 0.000 0.888 519 M CB 2.345 34.907 32.600 -0.063 0.000 1.731 519 M HN 0.148 nan 8.290 nan 0.000 0.493 520 T N 2.340 116.722 114.554 -0.287 0.000 2.924 520 T HA 0.928 5.386 4.350 0.179 0.000 0.291 520 T C -0.870 173.617 174.700 -0.354 0.000 1.045 520 T CA -0.751 61.150 62.100 -0.332 0.000 1.015 520 T CB 1.718 70.459 68.868 -0.212 0.000 1.103 520 T HN 0.805 nan 8.240 nan 0.000 0.496 521 L N -1.979 119.024 121.223 -0.367 0.000 3.041 521 L HA 0.972 5.419 4.340 0.179 0.000 0.278 521 L C -0.614 176.097 176.870 -0.264 0.000 1.051 521 L CA -0.912 53.740 54.840 -0.312 0.000 0.957 521 L CB 1.010 42.826 42.059 -0.406 0.000 1.538 521 L HN 1.182 nan 8.230 nan 0.000 0.393 522 G N -0.100 108.575 108.800 -0.209 0.000 2.690 522 G HA2 0.649 4.717 3.960 0.179 0.000 0.293 522 G HA3 0.649 4.717 3.960 0.179 0.000 0.293 522 G C -1.132 173.645 174.900 -0.204 0.000 1.399 522 G CA -0.838 44.132 45.100 -0.217 0.000 0.890 522 G HN 0.613 nan 8.290 nan 0.000 0.485 523 I N 1.312 121.710 120.570 -0.286 0.000 2.648 523 I HA 0.327 4.605 4.170 0.179 0.000 0.284 523 I C 0.873 176.874 176.117 -0.193 0.000 1.153 523 I CA 0.663 61.802 61.300 -0.269 0.000 1.426 523 I CB 1.264 38.973 38.000 -0.484 0.000 1.381 523 I HN 0.438 nan 8.210 nan 0.000 0.571 524 S N 5.894 121.534 115.700 -0.101 0.000 2.880 524 S HA 0.690 5.268 4.470 0.179 0.000 0.308 524 S C -0.912 173.675 174.600 -0.022 0.000 1.195 524 S CA -0.690 57.475 58.200 -0.059 0.000 0.866 524 S CB 1.157 64.335 63.200 -0.036 0.000 1.254 524 S HN 0.386 nan 8.310 nan 0.000 0.571 525 I N 2.172 122.737 120.570 -0.008 0.000 2.433 525 I HA 0.496 4.774 4.170 0.179 0.000 0.292 525 I C -1.068 175.073 176.117 0.041 0.000 1.001 525 I CA -0.702 60.596 61.300 -0.002 0.000 1.119 525 I CB 1.774 39.752 38.000 -0.036 0.000 1.289 525 I HN 0.420 nan 8.210 nan 0.000 0.438 526 L N 7.757 129.020 121.223 0.067 0.000 2.296 526 L HA 0.564 5.011 4.340 0.179 0.000 0.286 526 L C -1.338 175.646 176.870 0.190 0.000 1.023 526 L CA 0.020 54.926 54.840 0.109 0.000 0.812 526 L CB 0.903 43.028 42.059 0.110 0.000 1.223 526 L HN 0.493 nan 8.230 nan 0.000 0.421 527 Y N 3.735 124.043 120.300 0.014 0.000 2.728 527 Y HA 0.574 5.231 4.550 0.178 0.000 0.330 527 Y C -0.374 175.543 175.900 0.029 0.000 1.234 527 Y CA -1.288 56.822 58.100 0.016 0.000 1.070 527 Y CB 1.422 39.879 38.460 -0.006 0.000 1.300 527 Y HN 0.588 nan 8.280 nan 0.000 0.467 528 R N 1.771 121.709 120.500 -0.936 0.000 2.649 528 R HA 0.345 4.793 4.340 0.179 0.000 0.270 528 R C -0.477 175.646 176.300 -0.295 0.000 1.105 528 R CA -0.680 55.078 56.100 -0.570 0.000 1.193 528 R CB 0.616 30.533 30.300 -0.639 0.000 1.120 528 R HN 0.572 nan 8.270 nan 0.000 0.561 653 I N 1.820 122.391 120.570 0.001 0.000 2.668 653 I HA 0.023 4.301 4.170 0.179 0.000 0.285 653 I C 0.967 177.076 176.117 -0.013 0.000 1.168 653 I CA 0.773 62.054 61.300 -0.031 0.000 1.424 653 I CB 0.669 38.618 38.000 -0.085 0.000 1.377 653 I HN -0.015 nan 8.210 nan 0.000 0.560 654 D N 3.267 123.655 120.400 -0.020 0.000 2.520 654 D HA 0.111 4.859 4.640 0.179 0.000 0.223 654 D C -0.161 176.130 176.300 -0.014 0.000 1.186 654 D CA 0.132 54.127 54.000 -0.009 0.000 0.821 654 D CB 0.634 41.432 40.800 -0.004 0.000 1.072 654 D HN 0.593 nan 8.370 nan 0.000 0.518 655 S N -1.921 113.761 115.700 -0.029 0.000 2.611 655 S HA 0.601 5.179 4.470 0.179 0.000 0.268 655 S C 0.944 175.519 174.600 -0.042 0.000 1.156 655 S CA -0.302 57.886 58.200 -0.020 0.000 0.817 655 S CB 0.855 64.050 63.200 -0.008 0.000 1.122 655 S HN -0.073 nan 8.310 nan 0.000 0.466 656 A N 0.892 123.712 122.820 0.000 0.000 1.940 656 A HA -0.060 4.367 4.320 0.179 0.000 0.219 656 A C 1.603 179.169 177.584 -0.030 0.000 1.176 656 A CA 2.202 54.241 52.037 0.004 0.000 0.631 656 A CB -1.305 17.825 19.000 0.218 0.000 0.814 656 A HN 0.833 nan 8.150 nan 0.000 0.446 657 D N 0.332 120.727 120.400 -0.008 0.000 2.104 657 D HA -0.140 4.608 4.640 0.179 0.000 0.194 657 D C 1.421 177.682 176.300 -0.065 0.000 0.994 657 D CA 1.549 55.526 54.000 -0.039 0.000 0.830 657 D CB -0.396 40.383 40.800 -0.035 0.000 0.959 657 D HN 0.394 nan 8.370 nan 0.000 0.452 658 D N -0.134 120.226 120.400 -0.067 0.000 2.117 658 D HA -0.119 4.629 4.640 0.179 0.000 0.197 658 D C 2.135 178.362 176.300 -0.122 0.000 0.987 658 D CA 0.332 54.285 54.000 -0.077 0.000 0.829 658 D CB -0.371 40.390 40.800 -0.065 0.000 0.961 658 D HN 0.134 nan 8.370 nan 0.000 0.460 659 L N 0.749 121.863 121.223 -0.181 0.000 2.046 659 L HA -0.039 4.409 4.340 0.179 0.000 0.208 659 L C 2.049 178.717 176.870 -0.336 0.000 1.077 659 L CA 1.695 56.359 54.840 -0.294 0.000 0.747 659 L CB -0.629 41.181 42.059 -0.415 0.000 0.896 659 L HN -0.028 nan 8.230 nan 0.000 0.432 660 A N -0.921 121.721 122.820 -0.297 0.000 1.969 660 A HA -0.199 4.228 4.320 0.179 0.000 0.218 660 A C 2.442 179.972 177.584 -0.090 0.000 1.169 660 A CA 1.718 53.637 52.037 -0.197 0.000 0.635 660 A CB -0.500 18.444 19.000 -0.092 0.000 0.810 660 A HN 0.496 nan 8.150 nan 0.000 0.445 661 K N -0.065 120.285 120.400 -0.082 0.000 2.076 661 K HA -0.092 4.335 4.320 0.179 0.000 0.204 661 K C 0.951 177.525 176.600 -0.044 0.000 1.051 661 K CA 0.881 57.139 56.287 -0.047 0.000 0.949 661 K CB -0.141 32.333 32.500 -0.042 0.000 0.726 661 K HN 0.710 nan 8.250 nan 0.000 0.443 662 Q N 0.001 119.763 119.800 -0.063 0.000 2.443 662 Q HA 0.030 4.477 4.340 0.179 0.000 0.232 662 Q C 0.213 176.184 176.000 -0.048 0.000 1.026 662 Q CA 0.545 56.318 55.803 -0.051 0.000 0.924 662 Q CB 0.830 29.531 28.738 -0.062 0.000 1.256 662 Q HN 0.125 nan 8.270 nan 0.000 0.519 663 T N -3.366 111.175 114.554 -0.021 0.000 3.111 663 T HA 0.323 4.780 4.350 0.179 0.000 0.284 663 T C 0.467 175.180 174.700 0.022 0.000 0.983 663 T CA -0.407 61.696 62.100 0.005 0.000 0.900 663 T CB 0.103 68.988 68.868 0.028 0.000 1.132 663 T HN 0.576 nan 8.240 nan 0.000 0.531 664 K N 1.401 121.805 120.400 0.006 0.000 2.128 664 K HA 0.359 4.787 4.320 0.179 0.000 0.202 664 K C 0.966 177.586 176.600 0.035 0.000 1.050 664 K CA 0.469 56.770 56.287 0.024 0.000 0.966 664 K CB 0.191 32.703 32.500 0.020 0.000 0.759 664 K HN 0.578 nan 8.250 nan 0.000 0.454 665 I N -0.159 120.406 120.570 -0.008 0.000 2.412 665 I HA 0.296 4.574 4.170 0.179 0.000 0.296 665 I C -0.422 175.705 176.117 0.016 0.000 0.987 665 I CA -0.843 60.453 61.300 -0.007 0.000 1.180 665 I CB 1.854 39.755 38.000 -0.166 0.000 1.340 665 I HN -0.005 nan 8.210 nan 0.000 0.455 666 E N 5.256 125.526 120.200 0.117 0.000 2.374 666 E HA 0.377 4.834 4.350 0.179 0.000 0.260 666 E C -1.597 175.018 176.600 0.025 0.000 1.101 666 E CA -0.341 56.166 56.400 0.179 0.000 0.907 666 E CB 0.883 30.788 29.700 0.342 0.000 1.014 666 E HN 0.670 nan 8.360 nan 0.000 0.427 667 Y N -0.566 119.752 120.300 0.029 0.000 2.638 667 Y HA 0.777 5.433 4.550 0.178 0.000 0.335 667 Y C -0.155 175.696 175.900 -0.082 0.000 1.155 667 Y CA -0.503 57.368 58.100 -0.382 0.000 1.046 667 Y CB 1.317 39.544 38.460 -0.388 0.000 1.303 667 Y HN 0.636 nan 8.280 nan 0.000 0.460 668 G N -0.031 108.772 108.800 0.005 0.000 2.435 668 G HA2 0.744 4.811 3.960 0.179 0.000 0.296 668 G HA3 0.744 4.811 3.960 0.179 0.000 0.296 668 G C -1.970 173.032 174.900 0.169 0.000 1.240 668 G CA -0.321 44.896 45.100 0.194 0.000 0.872 668 G HN 1.521 nan 8.290 nan 0.000 0.480 669 A N -1.563 121.401 122.820 0.240 0.000 2.602 669 A HA 0.774 5.201 4.320 0.179 0.000 0.290 669 A C -0.881 176.835 177.584 0.219 0.000 1.114 669 A CA -0.359 51.806 52.037 0.214 0.000 0.683 669 A CB 1.064 20.199 19.000 0.224 0.000 1.281 669 A HN 1.613 nan 8.150 nan 0.000 0.416 670 V N 1.729 121.751 119.914 0.181 0.000 2.585 670 V HA 0.176 4.404 4.120 0.179 0.000 0.296 670 V C 1.117 177.315 176.094 0.172 0.000 1.035 670 V CA 0.065 62.464 62.300 0.164 0.000 1.084 670 V CB 0.659 32.566 31.823 0.141 0.000 0.953 670 V HN 0.845 nan 8.190 nan 0.000 0.483 671 R N 4.063 124.661 120.500 0.163 0.000 2.522 671 R HA 0.044 4.492 4.340 0.179 0.000 0.284 671 R C 0.108 176.507 176.300 0.166 0.000 1.032 671 R CA 0.153 56.350 56.100 0.163 0.000 1.049 671 R CB -0.035 30.342 30.300 0.128 0.000 0.956 671 R HN 0.888 nan 8.270 nan 0.000 0.422 672 D N 1.245 121.743 120.400 0.164 0.000 2.907 672 D HA -0.136 4.611 4.640 0.179 0.000 0.226 672 D C -0.158 176.257 176.300 0.192 0.000 1.141 672 D CA 1.581 55.675 54.000 0.155 0.000 0.779 672 D CB -1.204 39.679 40.800 0.139 0.000 1.095 672 D HN 0.768 nan 8.370 nan 0.000 0.430 673 G N -0.875 108.024 108.800 0.164 0.000 2.820 673 G HA2 0.500 4.568 3.960 0.179 0.000 0.291 673 G HA3 0.500 4.568 3.960 0.179 0.000 0.291 673 G C 1.057 176.015 174.900 0.097 0.000 1.323 673 G CA 0.170 45.339 45.100 0.115 0.000 1.055 673 G HN 0.127 nan 8.290 nan 0.000 0.520 674 S N -1.382 114.347 115.700 0.049 0.000 2.428 674 S HA -0.095 4.482 4.470 0.179 0.000 0.230 674 S C 2.005 176.656 174.600 0.085 0.000 1.014 674 S CA 1.893 60.137 58.200 0.072 0.000 0.957 674 S CB -0.399 62.828 63.200 0.044 0.000 0.784 674 S HN 0.434 nan 8.310 nan 0.000 0.499 675 T N 2.552 117.152 114.554 0.077 0.000 2.737 675 T HA 0.037 4.494 4.350 0.179 0.000 0.265 675 T C 1.725 176.625 174.700 0.334 0.000 1.038 675 T CA 1.439 63.632 62.100 0.156 0.000 1.144 675 T CB -0.413 68.531 68.868 0.126 0.000 0.866 675 T HN 0.410 nan 8.240 nan 0.000 0.434 676 M N 1.050 120.808 119.600 0.263 0.000 2.080 676 M HA -0.176 4.411 4.480 0.179 0.000 0.260 676 M C 2.122 178.464 176.300 0.070 0.000 1.068 676 M CA 1.723 57.190 55.300 0.279 0.000 1.109 676 M CB -0.566 32.181 32.600 0.244 0.000 1.342 676 M HN 0.199 nan 8.290 nan 0.000 0.405 677 T N 0.430 115.001 114.554 0.029 0.000 2.867 677 T HA -0.160 4.297 4.350 0.179 0.000 0.268 677 T C 1.302 175.935 174.700 -0.112 0.000 1.057 677 T CA 1.487 63.532 62.100 -0.092 0.000 1.136 677 T CB -0.582 68.284 68.868 -0.004 0.000 0.874 677 T HN 0.527 nan 8.240 nan 0.000 0.466 678 F N 1.274 121.131 119.950 -0.156 0.000 2.095 678 F HA -0.128 4.493 4.527 0.158 0.000 0.298 678 F C 1.660 177.234 175.800 -0.376 0.000 1.104 678 F CA 1.337 59.169 58.000 -0.279 0.000 1.232 678 F CB -0.462 38.313 39.000 -0.376 0.000 0.987 678 F HN 0.095 nan 8.300 nan 0.000 0.475 679 F N 0.824 120.759 119.950 -0.026 0.000 2.146 679 F HA -0.083 4.558 4.527 0.189 0.000 0.298 679 F C 2.521 178.047 175.800 -0.458 0.000 1.096 679 F CA 1.772 59.733 58.000 -0.065 0.000 1.275 679 F CB -0.867 38.321 39.000 0.313 0.000 1.008 679 F HN -0.109 nan 8.300 nan 0.000 0.480 680 K N 0.333 120.206 120.400 -0.878 0.000 2.152 680 K HA -0.166 4.261 4.320 0.179 0.000 0.206 680 K C 1.620 177.825 176.600 -0.658 0.000 1.048 680 K CA 1.243 56.622 56.287 -1.514 0.000 0.933 680 K CB 0.090 31.761 32.500 -1.381 0.000 0.721 680 K HN 0.016 nan 8.250 nan 0.000 0.447 681 K N 0.314 120.441 120.400 -0.455 0.000 2.361 681 K HA 0.082 4.509 4.320 0.179 0.000 0.194 681 K C 0.548 176.968 176.600 -0.299 0.000 1.032 681 K CA 0.037 56.141 56.287 -0.304 0.000 1.048 681 K CB 0.672 33.025 32.500 -0.245 0.000 0.842 681 K HN -0.011 nan 8.250 nan 0.000 0.526 682 S N 1.289 116.761 115.700 -0.379 0.000 2.562 682 S HA 0.072 4.650 4.470 0.179 0.000 0.281 682 S C 0.664 175.175 174.600 -0.149 0.000 1.333 682 S CA 0.099 58.088 58.200 -0.351 0.000 1.052 682 S CB 0.577 63.548 63.200 -0.381 0.000 0.884 682 S HN 0.130 nan 8.310 nan 0.000 0.506 683 K N 3.249 123.573 120.400 -0.127 0.000 2.414 683 K HA 0.327 4.755 4.320 0.179 0.000 0.204 683 K C -0.439 176.126 176.600 -0.059 0.000 1.026 683 K CA -0.012 56.233 56.287 -0.070 0.000 1.108 683 K CB 0.286 32.743 32.500 -0.073 0.000 0.855 683 K HN 0.567 nan 8.250 nan 0.000 0.517 684 I N 1.814 122.345 120.570 -0.065 0.000 2.371 684 I HA -0.056 4.222 4.170 0.179 0.000 0.290 684 I C 1.710 177.757 176.117 -0.116 0.000 1.028 684 I CA -0.205 61.024 61.300 -0.119 0.000 1.345 684 I CB 1.632 39.511 38.000 -0.201 0.000 1.407 684 I HN 0.155 nan 8.210 nan 0.000 0.501 685 S N 3.081 118.716 115.700 -0.108 0.000 2.359 685 S HA -0.235 4.342 4.470 0.179 0.000 0.223 685 S C 1.753 176.330 174.600 -0.039 0.000 1.039 685 S CA 2.100 60.269 58.200 -0.052 0.000 1.042 685 S CB -0.652 62.518 63.200 -0.050 0.000 0.915 685 S HN 0.753 nan 8.310 nan 0.000 0.439 686 T N 1.262 115.725 114.554 -0.151 0.000 2.684 686 T HA -0.084 4.373 4.350 0.179 0.000 0.267 686 T C 1.551 176.329 174.700 0.131 0.000 1.036 686 T CA 1.872 63.916 62.100 -0.094 0.000 1.148 686 T CB -0.597 68.127 68.868 -0.240 0.000 0.863 686 T HN 0.576 nan 8.240 nan 0.000 0.436 687 Y N 1.519 121.932 120.300 0.188 0.000 2.314 687 Y HA 0.099 4.757 4.550 0.180 0.000 0.293 687 Y C 2.384 178.505 175.900 0.367 0.000 1.129 687 Y CA -0.289 58.021 58.100 0.351 0.000 1.201 687 Y CB -0.869 37.688 38.460 0.161 0.000 0.999 687 Y HN 0.370 nan 8.280 nan 0.000 0.541 688 E N 0.541 120.938 120.200 0.328 0.000 2.085 688 E HA -0.244 4.213 4.350 0.179 0.000 0.194 688 E C 2.143 178.936 176.600 0.322 0.000 0.994 688 E CA 1.442 58.020 56.400 0.296 0.000 0.801 688 E CB -0.120 29.676 29.700 0.161 0.000 0.743 688 E HN 0.393 nan 8.360 nan 0.000 0.453 689 K N 0.732 121.283 120.400 0.252 0.000 2.057 689 K HA -0.147 4.281 4.320 0.179 0.000 0.207 689 K C 2.162 178.950 176.600 0.314 0.000 1.049 689 K CA 1.253 57.676 56.287 0.226 0.000 0.931 689 K CB -0.019 32.574 32.500 0.155 0.000 0.714 689 K HN 0.056 nan 8.250 nan 0.000 0.440 690 M N -0.196 119.636 119.600 0.386 0.000 2.108 690 M HA -0.216 4.371 4.480 0.179 0.000 0.261 690 M C 2.110 178.692 176.300 0.469 0.000 1.066 690 M CA 1.731 57.307 55.300 0.460 0.000 1.107 690 M CB -0.488 32.313 32.600 0.335 0.000 1.356 690 M HN 0.439 nan 8.290 nan 0.000 0.406 691 W N 1.122 122.616 121.300 0.323 0.000 2.355 691 W HA -0.214 4.565 4.660 0.198 0.000 0.309 691 W C 2.242 178.869 176.519 0.179 0.000 1.206 691 W CA 1.545 59.042 57.345 0.253 0.000 1.284 691 W CB -0.172 29.448 29.460 0.266 0.000 1.145 691 W HN 0.237 nan 8.180 nan 0.000 0.502 692 A N 0.459 123.298 122.820 0.033 0.000 1.908 692 A HA -0.271 4.156 4.320 0.179 0.000 0.218 692 A C 1.854 179.345 177.584 -0.156 0.000 1.181 692 A CA 1.751 53.710 52.037 -0.131 0.000 0.627 692 A CB -1.591 17.433 19.000 0.040 0.000 0.818 692 A HN 0.475 nan 8.150 nan 0.000 0.445 693 F N 0.196 120.064 119.950 -0.138 0.000 2.075 693 F HA -0.200 4.433 4.527 0.177 0.000 0.297 693 F C 2.378 177.992 175.800 -0.311 0.000 1.113 693 F CA 2.247 60.130 58.000 -0.195 0.000 1.218 693 F CB -0.266 38.639 39.000 -0.159 0.000 0.984 693 F HN 0.159 nan 8.300 nan 0.000 0.472 694 M N -0.802 118.715 119.600 -0.139 0.000 2.108 694 M HA -0.242 4.345 4.480 0.179 0.000 0.261 694 M C 2.539 178.553 176.300 -0.476 0.000 1.066 694 M CA 1.922 57.066 55.300 -0.260 0.000 1.107 694 M CB -0.775 31.770 32.600 -0.092 0.000 1.356 694 M HN 0.236 nan 8.290 nan 0.000 0.406 695 S N 0.300 115.550 115.700 -0.751 0.000 2.368 695 S HA -0.139 4.438 4.470 0.179 0.000 0.225 695 S C 1.993 176.331 174.600 -0.436 0.000 1.030 695 S CA 1.846 59.612 58.200 -0.724 0.000 0.999 695 S CB -0.295 62.337 63.200 -0.946 0.000 0.844 695 S HN 0.632 nan 8.310 nan 0.000 0.459 696 S N 0.525 115.969 115.700 -0.425 0.000 2.447 696 S HA 0.063 4.640 4.470 0.179 0.000 0.233 696 S C 1.358 175.742 174.600 -0.361 0.000 1.006 696 S CA 0.435 58.428 58.200 -0.346 0.000 0.957 696 S CB -0.285 62.715 63.200 -0.333 0.000 0.773 696 S HN 0.544 nan 8.310 nan 0.000 0.507 697 R N 0.648 120.883 120.500 -0.443 0.000 2.700 697 R HA 0.188 4.635 4.340 0.179 0.000 0.399 697 R C 1.366 177.515 176.300 -0.251 0.000 1.115 697 R CA 0.237 56.110 56.100 -0.377 0.000 1.058 697 R CB 0.279 30.247 30.300 -0.554 0.000 1.389 697 R HN 0.587 nan 8.270 nan 0.000 0.582 698 Q N 1.084 120.752 119.800 -0.220 0.000 2.197 698 Q HA -0.280 4.168 4.340 0.179 0.000 0.207 698 Q C 1.885 177.833 176.000 -0.086 0.000 0.984 698 Q CA 1.818 57.534 55.803 -0.144 0.000 0.869 698 Q CB -0.273 28.389 28.738 -0.128 0.000 0.906 698 Q HN 0.285 nan 8.270 nan 0.000 0.426 699 Q N 0.803 120.548 119.800 -0.092 0.000 2.135 699 Q HA -0.162 4.286 4.340 0.179 0.000 0.204 699 Q C 1.493 177.453 176.000 -0.066 0.000 0.981 699 Q CA 2.392 58.156 55.803 -0.067 0.000 0.856 699 Q CB -0.761 27.936 28.738 -0.068 0.000 0.902 699 Q HN 0.685 nan 8.270 nan 0.000 0.425 700 T N -3.460 111.043 114.554 -0.084 0.000 2.999 700 T HA 0.510 4.968 4.350 0.179 0.000 0.247 700 T C 2.016 176.667 174.700 -0.081 0.000 1.012 700 T CA 0.411 62.454 62.100 -0.095 0.000 1.048 700 T CB -0.076 68.733 68.868 -0.098 0.000 1.020 700 T HN 0.309 nan 8.240 nan 0.000 0.478 701 A N 1.571 124.374 122.820 -0.027 0.000 1.929 701 A HA 0.409 4.837 4.320 0.179 0.000 0.216 701 A C 1.189 178.872 177.584 0.165 0.000 1.176 701 A CA 0.476 52.587 52.037 0.123 0.000 0.628 701 A CB -0.604 18.396 19.000 -0.000 0.000 0.816 701 A HN 0.546 nan 8.150 nan 0.000 0.444 702 L N 2.036 123.303 121.223 0.074 0.000 2.270 702 L HA 0.332 4.780 4.340 0.179 0.000 0.286 702 L C -0.113 176.806 176.870 0.081 0.000 1.059 702 L CA -0.868 54.041 54.840 0.114 0.000 0.839 702 L CB 1.076 43.200 42.059 0.109 0.000 1.221 702 L HN 0.253 nan 8.230 nan 0.000 0.431 703 V N 0.787 120.762 119.914 0.102 0.000 2.904 703 V HA 0.349 4.576 4.120 0.179 0.000 0.305 703 V C 1.313 177.455 176.094 0.079 0.000 1.067 703 V CA -0.566 61.768 62.300 0.056 0.000 1.044 703 V CB 1.637 33.486 31.823 0.044 0.000 1.050 703 V HN 0.805 nan 8.190 nan 0.000 0.475 704 R N 1.862 122.397 120.500 0.058 0.000 2.092 704 R HA -0.031 4.417 4.340 0.179 0.000 0.231 704 R C 0.290 176.648 176.300 0.096 0.000 1.119 704 R CA 1.811 57.953 56.100 0.069 0.000 0.970 704 R CB 0.030 30.360 30.300 0.049 0.000 0.864 704 R HN 1.083 nan 8.270 nan 0.000 0.440 705 N N -3.505 115.255 118.700 0.100 0.000 3.116 705 N HA -0.036 4.811 4.740 0.179 0.000 0.244 705 N C 0.061 175.646 175.510 0.124 0.000 1.485 705 N CA -0.140 52.985 53.050 0.125 0.000 0.884 705 N CB 0.857 39.406 38.487 0.103 0.000 1.415 705 N HN -0.141 nan 8.380 nan 0.000 0.524 706 S N -1.266 114.518 115.700 0.140 0.000 2.402 706 S HA -0.147 4.431 4.470 0.179 0.000 0.229 706 S C 0.890 175.561 174.600 0.119 0.000 1.021 706 S CA 1.451 59.732 58.200 0.135 0.000 0.974 706 S CB -0.541 62.743 63.200 0.139 0.000 0.800 706 S HN 0.548 nan 8.310 nan 0.000 0.484 707 D N 1.745 122.206 120.400 0.102 0.000 2.104 707 D HA -0.110 4.638 4.640 0.179 0.000 0.194 707 D C 1.996 178.340 176.300 0.074 0.000 0.994 707 D CA 1.573 55.625 54.000 0.086 0.000 0.830 707 D CB -0.431 40.415 40.800 0.076 0.000 0.959 707 D HN 0.719 nan 8.370 nan 0.000 0.452 708 E N -0.323 119.915 120.200 0.064 0.000 2.077 708 E HA -0.135 4.323 4.350 0.179 0.000 0.193 708 E C 2.103 178.724 176.600 0.034 0.000 0.989 708 E CA 1.310 57.732 56.400 0.036 0.000 0.800 708 E CB -0.295 29.420 29.700 0.024 0.000 0.746 708 E HN 0.289 nan 8.360 nan 0.000 0.452 709 G N 1.131 109.981 108.800 0.084 0.000 2.421 709 G HA2 -0.238 3.829 3.960 0.179 0.000 0.216 709 G HA3 -0.238 3.829 3.960 0.179 0.000 0.216 709 G C 1.583 176.597 174.900 0.189 0.000 1.171 709 G CA 0.959 46.153 45.100 0.157 0.000 0.775 709 G HN 0.261 nan 8.290 nan 0.000 0.543 710 I N 0.108 120.767 120.570 0.148 0.000 2.252 710 I HA -0.172 4.105 4.170 0.179 0.000 0.245 710 I C 2.838 179.018 176.117 0.104 0.000 1.102 710 I CA 1.307 62.688 61.300 0.135 0.000 1.385 710 I CB -0.219 37.848 38.000 0.112 0.000 1.064 710 I HN 0.229 nan 8.210 nan 0.000 0.414 711 Q N 0.766 120.610 119.800 0.074 0.000 2.124 711 Q HA -0.264 4.183 4.340 0.179 0.000 0.202 711 Q C 2.282 178.308 176.000 0.043 0.000 0.977 711 Q CA 1.509 57.341 55.803 0.048 0.000 0.850 711 Q CB 0.035 28.791 28.738 0.030 0.000 0.901 711 Q HN 0.186 nan 8.270 nan 0.000 0.429 712 R N -0.482 120.034 120.500 0.026 0.000 2.081 712 R HA -0.107 4.340 4.340 0.179 0.000 0.235 712 R C 1.990 178.387 176.300 0.162 0.000 1.131 712 R CA 1.505 57.595 56.100 -0.016 0.000 0.960 712 R CB -0.611 29.497 30.300 -0.319 0.000 0.856 712 R HN 0.182 nan 8.270 nan 0.000 0.436 713 V N 0.585 120.667 119.914 0.280 0.000 2.343 713 V HA -0.235 3.993 4.120 0.179 0.000 0.247 713 V C 2.207 178.364 176.094 0.104 0.000 1.051 713 V CA 1.865 64.336 62.300 0.286 0.000 1.036 713 V CB -0.422 31.545 31.823 0.240 0.000 0.654 713 V HN 0.305 nan 8.190 nan 0.000 0.451 714 L N 0.273 121.536 121.223 0.067 0.000 2.217 714 L HA -0.085 4.362 4.340 0.179 0.000 0.211 714 L C 2.419 179.299 176.870 0.017 0.000 1.107 714 L CA 1.867 56.717 54.840 0.015 0.000 0.783 714 L CB -0.571 41.498 42.059 0.017 0.000 0.919 714 L HN 0.598 nan 8.230 nan 0.000 0.442 715 T N -5.744 108.834 114.554 0.040 0.000 2.971 715 T HA 0.118 4.575 4.350 0.179 0.000 0.252 715 T C 0.719 175.449 174.700 0.050 0.000 1.022 715 T CA 0.355 62.475 62.100 0.033 0.000 0.980 715 T CB 0.085 68.965 68.868 0.021 0.000 1.044 715 T HN 0.281 nan 8.240 nan 0.000 0.501 716 T N -0.956 113.651 114.554 0.088 0.000 2.838 716 T HA 0.531 4.988 4.350 0.179 0.000 0.292 716 T C -1.678 173.152 174.700 0.215 0.000 1.113 716 T CA -0.796 61.376 62.100 0.120 0.000 1.008 716 T CB 1.641 70.567 68.868 0.096 0.000 1.259 716 T HN -0.164 nan 8.240 nan 0.000 0.520 717 D N 1.617 122.156 120.400 0.231 0.000 2.508 717 D HA 0.327 5.075 4.640 0.179 0.000 0.224 717 D C -1.291 175.232 176.300 0.371 0.000 1.171 717 D CA 0.467 54.659 54.000 0.320 0.000 1.006 717 D CB -0.620 40.312 40.800 0.219 0.000 1.073 717 D HN 0.509 nan 8.370 nan 0.000 0.513 718 Y N 0.612 121.116 120.300 0.341 0.000 2.441 718 Y HA 0.509 5.166 4.550 0.178 0.000 0.334 718 Y C -1.502 174.606 175.900 0.347 0.000 1.061 718 Y CA -1.107 57.136 58.100 0.238 0.000 1.032 718 Y CB 1.378 39.941 38.460 0.172 0.000 1.266 718 Y HN 0.210 nan 8.280 nan 0.000 0.441 719 A N 5.553 128.143 122.820 -0.383 0.000 2.337 719 A HA 0.705 5.133 4.320 0.179 0.000 0.329 719 A C -2.128 175.136 177.584 -0.533 0.000 1.146 719 A CA -0.689 51.201 52.037 -0.246 0.000 0.800 719 A CB 1.198 20.013 19.000 -0.308 0.000 1.220 719 A HN 0.734 nan 8.150 nan 0.000 0.472 720 L N 3.166 124.294 121.223 -0.159 0.000 2.287 720 L HA 0.459 4.907 4.340 0.179 0.000 0.287 720 L C -0.899 175.974 176.870 0.004 0.000 1.022 720 L CA -0.489 54.327 54.840 -0.040 0.000 0.814 720 L CB 1.137 43.307 42.059 0.186 0.000 1.217 720 L HN 0.564 nan 8.230 nan 0.000 0.420 721 L N 7.173 128.399 121.223 0.006 0.000 2.313 721 L HA 0.439 4.887 4.340 0.179 0.000 0.282 721 L C 0.125 177.041 176.870 0.075 0.000 1.092 721 L CA 0.282 55.145 54.840 0.038 0.000 0.831 721 L CB 0.534 42.629 42.059 0.061 0.000 1.159 721 L HN 0.902 nan 8.230 nan 0.000 0.442 722 M N 1.654 121.284 119.600 0.050 0.000 3.084 722 M HA 0.526 5.113 4.480 0.179 0.000 0.273 722 M C -1.205 175.106 176.300 0.019 0.000 1.242 722 M CA -0.973 54.356 55.300 0.049 0.000 0.819 722 M CB 2.358 35.008 32.600 0.084 0.000 1.625 722 M HN 0.228 nan 8.290 nan 0.000 0.493 723 E N 1.090 121.310 120.200 0.033 0.000 2.301 723 E HA 0.272 4.730 4.350 0.179 0.000 0.275 723 E C 0.627 177.263 176.600 0.060 0.000 1.030 723 E CA 0.036 56.444 56.400 0.014 0.000 0.852 723 E CB 1.584 31.306 29.700 0.037 0.000 1.060 723 E HN 0.775 nan 8.360 nan 0.000 0.401 724 S N 1.343 117.047 115.700 0.007 0.000 2.382 724 S HA -0.216 4.362 4.470 0.179 0.000 0.228 724 S C 1.886 176.553 174.600 0.112 0.000 1.027 724 S CA 1.746 59.966 58.200 0.033 0.000 0.991 724 S CB -0.686 62.497 63.200 -0.028 0.000 0.823 724 S HN 0.684 nan 8.310 nan 0.000 0.469 725 T N 0.080 114.717 114.554 0.139 0.000 2.867 725 T HA 0.010 4.467 4.350 0.179 0.000 0.268 725 T C 1.966 176.996 174.700 0.550 0.000 1.057 725 T CA 1.404 63.674 62.100 0.283 0.000 1.136 725 T CB -0.762 68.239 68.868 0.221 0.000 0.874 725 T HN 0.407 nan 8.240 nan 0.000 0.466 726 S N 1.265 117.220 115.700 0.426 0.000 2.387 726 S HA 0.181 4.758 4.470 0.179 0.000 0.226 726 S C 1.986 176.772 174.600 0.309 0.000 1.026 726 S CA 0.600 59.027 58.200 0.379 0.000 0.972 726 S CB -0.413 62.962 63.200 0.292 0.000 0.814 726 S HN 0.471 nan 8.310 nan 0.000 0.477 727 I N 1.679 122.386 120.570 0.230 0.000 2.226 727 I HA -0.212 4.065 4.170 0.179 0.000 0.245 727 I C 2.423 178.654 176.117 0.190 0.000 1.100 727 I CA 1.300 62.704 61.300 0.172 0.000 1.374 727 I CB -0.447 37.622 38.000 0.115 0.000 1.057 727 I HN 0.319 nan 8.210 nan 0.000 0.413 728 E N 0.042 120.388 120.200 0.243 0.000 2.085 728 E HA -0.281 4.176 4.350 0.179 0.000 0.194 728 E C 2.065 178.855 176.600 0.316 0.000 0.994 728 E CA 1.573 58.130 56.400 0.261 0.000 0.801 728 E CB -0.254 29.611 29.700 0.276 0.000 0.743 728 E HN 0.480 nan 8.360 nan 0.000 0.453 729 Y N 1.177 121.632 120.300 0.258 0.000 2.114 729 Y HA -0.241 4.417 4.550 0.180 0.000 0.284 729 Y C 2.273 178.177 175.900 0.008 0.000 1.143 729 Y CA 1.633 59.749 58.100 0.026 0.000 1.135 729 Y CB -0.360 37.955 38.460 -0.242 0.000 0.980 729 Y HN -0.009 nan 8.280 nan 0.000 0.499 730 V N -1.899 118.060 119.914 0.074 0.000 2.453 730 V HA -0.170 4.057 4.120 0.179 0.000 0.247 730 V C 2.069 178.133 176.094 -0.050 0.000 1.048 730 V CA 2.284 64.571 62.300 -0.022 0.000 1.049 730 V CB -1.811 30.068 31.823 0.093 0.000 0.672 730 V HN 0.578 nan 8.190 nan 0.000 0.457 731 T N -3.323 111.235 114.554 0.007 0.000 3.085 731 T HA -0.036 4.421 4.350 0.179 0.000 0.263 731 T C 1.711 176.398 174.700 -0.022 0.000 1.127 731 T CA 0.841 62.943 62.100 0.004 0.000 1.103 731 T CB -0.286 68.603 68.868 0.034 0.000 0.921 731 T HN 0.467 nan 8.240 nan 0.000 0.510 732 Q N 0.440 120.210 119.800 -0.051 0.000 2.360 732 Q HA 0.288 4.735 4.340 0.179 0.000 0.202 732 Q C 1.703 177.633 176.000 -0.117 0.000 0.915 732 Q CA 0.310 56.075 55.803 -0.063 0.000 0.943 732 Q CB 0.310 29.030 28.738 -0.030 0.000 1.064 732 Q HN 0.633 nan 8.270 nan 0.000 0.511 733 R N -0.828 119.578 120.500 -0.157 0.000 2.412 733 R HA 0.155 4.603 4.340 0.179 0.000 0.212 733 R C 0.360 176.603 176.300 -0.095 0.000 0.878 733 R CA -0.039 55.962 56.100 -0.164 0.000 1.022 733 R CB 0.650 30.777 30.300 -0.288 0.000 1.265 733 R HN -0.077 nan 8.270 nan 0.000 0.620 734 N N 0.520 119.177 118.700 -0.073 0.000 2.524 734 N HA 0.098 4.946 4.740 0.179 0.000 0.261 734 N C -0.141 175.350 175.510 -0.032 0.000 0.998 734 N CA -0.363 52.662 53.050 -0.042 0.000 0.915 734 N CB 1.318 39.789 38.487 -0.027 0.000 1.187 734 N HN 0.066 nan 8.380 nan 0.000 0.507 735 c N 2.005 120.588 118.600 -0.029 0.000 2.539 735 c HA 0.168 4.845 4.570 0.179 0.000 0.271 735 c C 1.708 175.784 174.090 -0.023 0.000 1.412 735 c CA -0.298 56.018 56.329 -0.023 0.000 1.729 735 c CB -1.253 41.245 42.510 -0.020 0.000 1.739 735 c HN 0.625 nan 8.230 nan 0.000 0.570 736 N N 0.743 119.426 118.700 -0.028 0.000 2.412 736 N HA 0.190 5.037 4.740 0.179 0.000 0.184 736 N C 0.188 175.666 175.510 -0.054 0.000 1.101 736 N CA 0.495 53.521 53.050 -0.040 0.000 0.881 736 N CB 0.194 38.656 38.487 -0.042 0.000 0.969 736 N HN 0.520 nan 8.380 nan 0.000 0.459 737 L N -0.535 120.668 121.223 -0.034 0.000 2.344 737 L HA 0.474 4.922 4.340 0.179 0.000 0.272 737 L C 0.399 177.267 176.870 -0.004 0.000 1.035 737 L CA -0.337 54.488 54.840 -0.025 0.000 0.807 737 L CB 2.043 44.102 42.059 0.001 0.000 1.237 737 L HN -0.196 nan 8.230 nan 0.000 0.442 738 T N 0.399 114.961 114.554 0.013 0.000 2.889 738 T HA 0.192 4.650 4.350 0.179 0.000 0.315 738 T C -1.244 173.490 174.700 0.056 0.000 1.291 738 T CA -0.523 61.596 62.100 0.032 0.000 1.028 738 T CB 1.884 70.768 68.868 0.028 0.000 1.235 738 T HN 0.626 nan 8.240 nan 0.000 0.491 739 Q N 2.749 122.580 119.800 0.051 0.000 2.327 739 Q HA 0.447 4.895 4.340 0.179 0.000 0.254 739 Q C -0.761 175.268 176.000 0.048 0.000 0.952 739 Q CA -0.526 55.308 55.803 0.051 0.000 0.884 739 Q CB 0.483 29.245 28.738 0.041 0.000 1.224 739 Q HN 0.488 nan 8.270 nan 0.000 0.422 740 I N 3.946 124.543 120.570 0.045 0.000 2.362 740 I HA 0.429 4.707 4.170 0.179 0.000 0.289 740 I C 0.828 176.950 176.117 0.008 0.000 0.994 740 I CA 0.526 61.844 61.300 0.031 0.000 1.158 740 I CB 0.123 38.140 38.000 0.028 0.000 1.315 740 I HN 0.949 nan 8.210 nan 0.000 0.451 741 G N 4.969 113.773 108.800 0.007 0.000 2.698 741 G HA2 -0.037 4.030 3.960 0.179 0.000 0.233 741 G HA3 -0.037 4.030 3.960 0.179 0.000 0.233 741 G C 0.071 174.970 174.900 -0.001 0.000 1.352 741 G CA -0.293 44.809 45.100 0.002 0.000 0.879 741 G HN 0.979 nan 8.290 nan 0.000 0.567 742 G N -1.706 107.092 108.800 -0.004 0.000 2.736 742 G HA2 0.689 4.756 3.960 0.179 0.000 0.229 742 G HA3 0.689 4.756 3.960 0.179 0.000 0.229 742 G C -0.577 174.305 174.900 -0.030 0.000 1.380 742 G CA -0.613 44.479 45.100 -0.013 0.000 1.040 742 G HN 0.926 nan 8.290 nan 0.000 0.568 743 L N 0.458 121.654 121.223 -0.045 0.000 2.326 743 L HA 0.334 4.782 4.340 0.179 0.000 0.278 743 L C 1.503 178.321 176.870 -0.087 0.000 1.092 743 L CA -0.121 54.670 54.840 -0.082 0.000 0.810 743 L CB 1.545 43.549 42.059 -0.091 0.000 1.153 743 L HN 0.584 nan 8.230 nan 0.000 0.439 744 I N -1.248 119.228 120.570 -0.156 0.000 3.783 744 I HA 0.278 4.556 4.170 0.179 0.000 0.310 744 I C -0.220 175.780 176.117 -0.195 0.000 1.274 744 I CA 0.117 61.325 61.300 -0.153 0.000 1.294 744 I CB 0.117 37.972 38.000 -0.240 0.000 1.051 744 I HN 0.608 nan 8.210 nan 0.000 0.435 745 D N 0.302 120.547 120.400 -0.259 0.000 2.759 745 D HA 0.456 5.204 4.640 0.179 0.000 0.321 745 D C -0.980 175.218 176.300 -0.171 0.000 1.267 745 D CA -0.622 53.263 54.000 -0.191 0.000 0.933 745 D CB 1.586 42.236 40.800 -0.249 0.000 1.431 745 D HN -0.062 nan 8.370 nan 0.000 0.504 746 S N -0.828 114.788 115.700 -0.140 0.000 2.572 746 S HA 0.673 5.250 4.470 0.179 0.000 0.274 746 S C -1.396 173.112 174.600 -0.153 0.000 1.150 746 S CA -0.689 57.422 58.200 -0.147 0.000 0.944 746 S CB 0.610 63.743 63.200 -0.112 0.000 1.071 746 S HN 0.801 nan 8.310 nan 0.000 0.479 747 K N 2.043 122.322 120.400 -0.203 0.000 2.580 747 K HA 0.640 5.067 4.320 0.179 0.000 0.288 747 K C -0.521 175.896 176.600 -0.304 0.000 1.041 747 K CA -0.786 55.370 56.287 -0.218 0.000 0.855 747 K CB 0.627 33.009 32.500 -0.197 0.000 1.543 747 K HN 0.750 nan 8.250 nan 0.000 0.388 748 G N -0.252 108.354 108.800 -0.323 0.000 2.569 748 G HA2 0.616 4.683 3.960 0.179 0.000 0.300 748 G HA3 0.616 4.683 3.960 0.179 0.000 0.300 748 G C -1.672 172.974 174.900 -0.423 0.000 1.269 748 G CA -0.506 44.355 45.100 -0.398 0.000 0.959 748 G HN 0.259 nan 8.290 nan 0.000 0.478 749 Y N -0.333 119.657 120.300 -0.516 0.000 2.334 749 Y HA 0.679 5.331 4.550 0.169 0.000 0.328 749 Y C 0.871 176.321 175.900 -0.751 0.000 1.130 749 Y CA -0.982 56.714 58.100 -0.673 0.000 1.163 749 Y CB 1.994 39.860 38.460 -0.989 0.000 1.207 749 Y HN 0.713 nan 8.280 nan 0.000 0.471 750 G N 0.809 109.525 108.800 -0.140 0.000 2.642 750 G HA2 0.535 4.603 3.960 0.179 0.000 0.293 750 G HA3 0.535 4.603 3.960 0.179 0.000 0.293 750 G C -1.733 173.469 174.900 0.503 0.000 1.341 750 G CA -0.865 44.347 45.100 0.186 0.000 0.916 750 G HN 0.404 nan 8.290 nan 0.000 0.474 751 V N 0.560 120.770 119.914 0.494 0.000 2.555 751 V HA 0.520 4.747 4.120 0.179 0.000 0.286 751 V C 1.206 177.410 176.094 0.184 0.000 1.044 751 V CA 0.246 62.729 62.300 0.305 0.000 1.026 751 V CB 1.019 32.955 31.823 0.187 0.000 0.981 751 V HN 0.915 nan 8.190 nan 0.000 0.480 752 G N 3.361 112.169 108.800 0.014 0.000 2.377 752 G HA2 0.639 4.707 3.960 0.179 0.000 0.299 752 G HA3 0.639 4.707 3.960 0.179 0.000 0.299 752 G C -0.123 174.641 174.900 -0.225 0.000 1.150 752 G CA 0.032 44.968 45.100 -0.274 0.000 0.847 752 G HN 0.873 nan 8.290 nan 0.000 0.501 753 T N -0.282 114.109 114.554 -0.272 0.000 2.896 753 T HA 0.714 5.172 4.350 0.179 0.000 0.297 753 T C -3.158 171.374 174.700 -0.279 0.000 1.108 753 T CA -1.894 60.074 62.100 -0.221 0.000 1.004 753 T CB 2.466 71.264 68.868 -0.117 0.000 1.159 753 T HN 0.249 nan 8.240 nan 0.000 0.499 754 P HA 0.251 nan 4.420 nan 0.000 0.269 754 P C 0.128 177.300 177.300 -0.213 0.000 1.215 754 P CA -0.549 62.328 63.100 -0.372 0.000 0.780 754 P CB 0.247 31.484 31.700 -0.772 0.000 0.898 755 I N 1.640 122.116 120.570 -0.156 0.000 2.826 755 I HA -0.074 4.204 4.170 0.179 0.000 0.295 755 I C 1.635 177.738 176.117 -0.023 0.000 1.213 755 I CA 1.493 62.744 61.300 -0.082 0.000 1.436 755 I CB -0.647 37.317 38.000 -0.061 0.000 1.348 755 I HN 0.767 nan 8.210 nan 0.000 0.570 756 G N 4.095 112.881 108.800 -0.023 0.000 2.179 756 G HA2 -0.285 3.783 3.960 0.179 0.000 0.260 756 G HA3 -0.285 3.783 3.960 0.179 0.000 0.260 756 G C 0.486 175.383 174.900 -0.005 0.000 0.977 756 G CA 0.377 45.474 45.100 -0.005 0.000 0.641 756 G HN 0.717 nan 8.290 nan 0.000 0.533 757 S N 1.369 117.060 115.700 -0.015 0.000 2.546 757 S HA 0.392 4.970 4.470 0.179 0.000 0.290 757 S C 0.217 174.795 174.600 -0.036 0.000 1.290 757 S CA -0.058 58.142 58.200 -0.000 0.000 1.069 757 S CB 1.051 64.259 63.200 0.013 0.000 0.846 757 S HN 0.253 nan 8.310 nan 0.000 0.495 758 P HA -0.023 nan 4.420 nan 0.000 0.230 758 P C 0.268 177.381 177.300 -0.312 0.000 1.158 758 P CA 0.943 63.896 63.100 -0.244 0.000 0.769 758 P CB -0.070 31.404 31.700 -0.376 0.000 0.807 759 Y N -0.495 119.773 120.300 -0.053 0.000 2.490 759 Y HA 0.124 4.779 4.550 0.176 0.000 0.285 759 Y C 2.808 178.689 175.900 -0.030 0.000 1.117 759 Y CA 0.131 58.197 58.100 -0.057 0.000 1.262 759 Y CB -0.542 37.841 38.460 -0.128 0.000 1.043 759 Y HN -0.191 nan 8.280 nan 0.000 0.553 760 R N 1.189 121.743 120.500 0.091 0.000 2.080 760 R HA -0.183 4.264 4.340 0.179 0.000 0.236 760 R C 1.037 177.379 176.300 0.070 0.000 1.137 760 R CA 2.191 58.331 56.100 0.066 0.000 0.943 760 R CB -0.536 29.782 30.300 0.030 0.000 0.846 760 R HN 0.307 nan 8.270 nan 0.000 0.431 761 D N 0.504 120.931 120.400 0.045 0.000 2.144 761 D HA -0.118 4.630 4.640 0.179 0.000 0.200 761 D C 1.932 178.267 176.300 0.059 0.000 0.978 761 D CA 1.146 55.172 54.000 0.044 0.000 0.833 761 D CB -0.051 40.761 40.800 0.021 0.000 0.961 761 D HN 0.334 nan 8.370 nan 0.000 0.470 762 K N 0.304 120.744 120.400 0.067 0.000 2.057 762 K HA -0.059 4.368 4.320 0.179 0.000 0.207 762 K C 2.303 178.975 176.600 0.121 0.000 1.049 762 K CA 0.681 57.024 56.287 0.095 0.000 0.931 762 K CB -0.037 32.536 32.500 0.122 0.000 0.714 762 K HN 0.151 nan 8.250 nan 0.000 0.440 763 I N 0.831 121.483 120.570 0.136 0.000 2.252 763 I HA -0.255 4.022 4.170 0.179 0.000 0.245 763 I C 2.284 178.471 176.117 0.117 0.000 1.102 763 I CA 1.190 62.571 61.300 0.134 0.000 1.385 763 I CB -0.400 37.676 38.000 0.127 0.000 1.064 763 I HN 0.153 nan 8.210 nan 0.000 0.414 764 T N 1.109 115.728 114.554 0.108 0.000 2.684 764 T HA -0.164 4.294 4.350 0.179 0.000 0.267 764 T C 1.899 176.651 174.700 0.087 0.000 1.036 764 T CA 1.580 63.741 62.100 0.101 0.000 1.148 764 T CB -0.278 68.641 68.868 0.086 0.000 0.863 764 T HN 0.236 nan 8.240 nan 0.000 0.436 765 I N 1.081 121.696 120.570 0.076 0.000 2.226 765 I HA -0.171 4.107 4.170 0.179 0.000 0.245 765 I C 2.843 179.000 176.117 0.065 0.000 1.100 765 I CA 1.101 62.439 61.300 0.063 0.000 1.374 765 I CB -0.433 37.600 38.000 0.055 0.000 1.057 765 I HN 0.184 nan 8.210 nan 0.000 0.413 766 A N 0.918 123.782 122.820 0.074 0.000 1.902 766 A HA -0.169 4.259 4.320 0.179 0.000 0.217 766 A C 2.313 179.936 177.584 0.064 0.000 1.181 766 A CA 1.458 53.534 52.037 0.065 0.000 0.623 766 A CB -0.805 18.238 19.000 0.072 0.000 0.818 766 A HN 0.374 nan 8.150 nan 0.000 0.443 767 I N -0.357 120.264 120.570 0.086 0.000 2.226 767 I HA -0.272 4.006 4.170 0.179 0.000 0.245 767 I C 2.342 178.518 176.117 0.098 0.000 1.100 767 I CA 1.180 62.544 61.300 0.107 0.000 1.374 767 I CB -0.284 37.813 38.000 0.162 0.000 1.057 767 I HN 0.304 nan 8.210 nan 0.000 0.413 768 L N -0.004 121.269 121.223 0.084 0.000 2.083 768 L HA -0.253 4.194 4.340 0.179 0.000 0.209 768 L C 2.656 179.559 176.870 0.056 0.000 1.083 768 L CA 1.286 56.167 54.840 0.068 0.000 0.752 768 L CB -0.601 41.492 42.059 0.056 0.000 0.899 768 L HN 0.372 nan 8.230 nan 0.000 0.433 769 Q N 0.555 120.386 119.800 0.051 0.000 2.020 769 Q HA -0.223 4.224 4.340 0.179 0.000 0.202 769 Q C 2.383 178.408 176.000 0.042 0.000 0.982 769 Q CA 1.664 57.491 55.803 0.041 0.000 0.838 769 Q CB -0.085 28.674 28.738 0.036 0.000 0.899 769 Q HN 0.504 nan 8.270 nan 0.000 0.423 770 L N 0.483 121.734 121.223 0.047 0.000 2.083 770 L HA -0.235 4.213 4.340 0.179 0.000 0.209 770 L C 2.809 179.720 176.870 0.069 0.000 1.083 770 L CA 1.603 56.471 54.840 0.048 0.000 0.752 770 L CB -0.617 41.465 42.059 0.038 0.000 0.899 770 L HN 0.443 nan 8.230 nan 0.000 0.433 771 Q N 0.657 120.506 119.800 0.082 0.000 2.002 771 Q HA -0.263 4.185 4.340 0.179 0.000 0.204 771 Q C 2.027 178.064 176.000 0.062 0.000 0.988 771 Q CA 2.044 57.900 55.803 0.089 0.000 0.843 771 Q CB -0.038 28.753 28.738 0.089 0.000 0.908 771 Q HN 0.517 nan 8.270 nan 0.000 0.420 772 E N 0.091 120.319 120.200 0.047 0.000 2.153 772 E HA -0.174 4.283 4.350 0.179 0.000 0.194 772 E C 1.640 178.256 176.600 0.026 0.000 0.988 772 E CA 1.091 57.510 56.400 0.031 0.000 0.811 772 E CB 0.082 29.798 29.700 0.027 0.000 0.746 772 E HN 0.468 nan 8.360 nan 0.000 0.466 773 E N -0.686 119.534 120.200 0.033 0.000 2.502 773 E HA 0.011 4.469 4.350 0.179 0.000 0.194 773 E C 0.987 177.610 176.600 0.038 0.000 1.062 773 E CA 0.289 56.707 56.400 0.030 0.000 0.867 773 E CB 0.412 30.129 29.700 0.029 0.000 0.888 773 E HN 0.381 nan 8.360 nan 0.000 0.510 774 G N 2.039 110.870 108.800 0.051 0.000 2.179 774 G HA2 -0.369 3.698 3.960 0.179 0.000 0.260 774 G HA3 -0.369 3.698 3.960 0.179 0.000 0.260 774 G C 1.108 176.079 174.900 0.119 0.000 0.977 774 G CA 0.802 45.948 45.100 0.077 0.000 0.641 774 G HN 0.198 nan 8.290 nan 0.000 0.533 775 K N 0.690 121.142 120.400 0.087 0.000 2.097 775 K HA 0.210 4.637 4.320 0.179 0.000 0.205 775 K C 2.518 179.176 176.600 0.096 0.000 1.050 775 K CA 1.791 58.122 56.287 0.074 0.000 0.938 775 K CB -0.504 32.018 32.500 0.038 0.000 0.718 775 K HN 0.481 nan 8.250 nan 0.000 0.442 776 L N -0.377 120.922 121.223 0.126 0.000 2.046 776 L HA -0.194 4.254 4.340 0.179 0.000 0.208 776 L C 2.467 179.481 176.870 0.239 0.000 1.077 776 L CA 1.818 56.770 54.840 0.188 0.000 0.747 776 L CB -0.662 41.538 42.059 0.235 0.000 0.896 776 L HN 0.389 nan 8.230 nan 0.000 0.432 777 H N 0.033 119.174 119.070 0.117 0.000 2.353 777 H HA -0.179 4.484 4.556 0.178 0.000 0.300 777 H C 2.345 177.735 175.328 0.103 0.000 1.090 777 H CA 1.885 57.988 56.048 0.092 0.000 1.327 777 H CB 0.035 29.829 29.762 0.054 0.000 1.383 777 H HN 0.129 nan 8.280 nan 0.000 0.508 778 M N -0.715 118.967 119.600 0.137 0.000 2.117 778 M HA -0.179 4.409 4.480 0.179 0.000 0.262 778 M C 2.328 178.672 176.300 0.074 0.000 1.065 778 M CA 1.744 57.087 55.300 0.073 0.000 1.114 778 M CB -0.121 32.531 32.600 0.087 0.000 1.361 778 M HN 0.374 nan 8.290 nan 0.000 0.408 779 M N -0.405 119.274 119.600 0.132 0.000 2.159 779 M HA -0.213 4.374 4.480 0.179 0.000 0.263 779 M C 2.187 178.788 176.300 0.501 0.000 1.063 779 M CA 1.595 57.038 55.300 0.237 0.000 1.110 779 M CB -0.401 32.217 32.600 0.030 0.000 1.374 779 M HN 0.134 nan 8.290 nan 0.000 0.411 780 K N 0.919 121.565 120.400 0.411 0.000 2.026 780 K HA -0.177 4.250 4.320 0.179 0.000 0.208 780 K C 2.158 178.914 176.600 0.261 0.000 1.048 780 K CA 2.008 58.471 56.287 0.293 0.000 0.929 780 K CB -0.134 32.294 32.500 -0.120 0.000 0.713 780 K HN 0.331 nan 8.250 nan 0.000 0.439 781 E N 1.772 121.997 120.200 0.041 0.000 2.118 781 E HA -0.263 4.194 4.350 0.179 0.000 0.195 781 E C 1.810 178.465 176.600 0.093 0.000 0.992 781 E CA 1.856 58.271 56.400 0.026 0.000 0.804 781 E CB -0.615 29.035 29.700 -0.083 0.000 0.741 781 E HN 0.530 nan 8.360 nan 0.000 0.458 782 K N -1.495 118.936 120.400 0.052 0.000 2.057 782 K HA -0.135 4.292 4.320 0.179 0.000 0.207 782 K C 1.941 178.411 176.600 -0.217 0.000 1.049 782 K CA 1.708 57.900 56.287 -0.159 0.000 0.931 782 K CB -0.308 31.998 32.500 -0.323 0.000 0.714 782 K HN 0.593 nan 8.250 nan 0.000 0.440 783 W N -1.140 120.323 121.300 0.272 0.000 2.942 783 W HA 0.101 4.869 4.660 0.181 0.000 0.263 783 W C 1.693 178.294 176.519 0.137 0.000 1.296 783 W CA -0.627 56.824 57.345 0.178 0.000 1.504 783 W CB 0.188 29.733 29.460 0.142 0.000 1.096 783 W HN 0.166 nan 8.180 nan 0.000 0.639 784 W N 0.446 121.894 121.300 0.248 0.000 2.808 784 W HA 0.166 4.932 4.660 0.177 0.000 0.266 784 W C 1.668 178.270 176.519 0.138 0.000 1.247 784 W CA 0.301 57.796 57.345 0.250 0.000 1.440 784 W CB -0.423 29.137 29.460 0.167 0.000 1.040 784 W HN -0.411 nan 8.180 nan 0.000 0.606 785 R N 1.671 122.329 120.500 0.263 0.000 2.583 785 R HA 0.350 4.797 4.340 0.179 0.000 0.274 785 R C 0.314 176.656 176.300 0.070 0.000 0.998 785 R CA 1.206 57.382 56.100 0.127 0.000 1.081 785 R CB -0.519 29.818 30.300 0.062 0.000 0.940 785 R HN 0.167 nan 8.270 nan 0.000 0.413 786 G N -0.822 108.002 108.800 0.041 0.000 3.211 786 G HA2 0.506 4.574 3.960 0.179 0.000 0.167 786 G HA3 0.506 4.574 3.960 0.179 0.000 0.167 786 G C 0.086 175.010 174.900 0.041 0.000 1.212 786 G CA 0.056 45.187 45.100 0.051 0.000 0.928 786 G HN 1.217 nan 8.290 nan 0.000 0.607 787 N N -0.331 118.389 118.700 0.032 0.000 2.422 787 N HA 0.486 5.333 4.740 0.179 0.000 0.264 787 N C 0.799 176.311 175.510 0.003 0.000 1.063 787 N CA 0.058 53.121 53.050 0.022 0.000 0.959 787 N CB 1.259 39.761 38.487 0.026 0.000 1.087 787 N HN 1.047 nan 8.380 nan 0.000 0.483 788 G N -0.661 108.132 108.800 -0.011 0.000 3.079 788 G HA2 0.348 4.416 3.960 0.179 0.000 0.233 788 G HA3 0.348 4.416 3.960 0.179 0.000 0.233 788 G C -0.026 174.863 174.900 -0.019 0.000 1.062 788 G CA 0.261 45.348 45.100 -0.022 0.000 0.809 788 G HN 0.738 nan 8.290 nan 0.000 0.535 789 c N 0.499 119.091 118.600 -0.012 0.000 2.802 789 c HA 0.658 5.336 4.570 0.179 0.000 0.307 789 c C -1.846 172.243 174.090 -0.002 0.000 1.222 789 c CA -1.221 55.102 56.329 -0.010 0.000 1.580 789 c CB 1.569 44.071 42.510 -0.013 0.000 2.119 789 c HN 0.279 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 31.700 31.700 0.000 0.000 0.726