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 2znt_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 RGNGC 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 0.000 177.597 177.584 0.021 0.000 1.274 415 A CA 0.000 52.045 52.037 0.014 0.000 0.836 415 A CB 0.000 19.005 19.000 0.008 0.000 0.831 416 N N 1.661 120.379 118.700 0.029 0.000 2.371 416 N HA 0.328 5.092 4.740 0.040 0.000 0.243 416 N C 0.268 175.802 175.510 0.040 0.000 1.287 416 N CA -0.336 52.737 53.050 0.038 0.000 0.911 416 N CB 0.458 38.975 38.487 0.050 0.000 1.142 416 N HN 0.797 nan 8.380 nan 0.000 0.451 417 R N -0.205 120.321 120.500 0.044 0.000 2.640 417 R HA 0.011 4.375 4.340 0.040 0.000 0.270 417 R C -0.541 175.787 176.300 0.047 0.000 1.024 417 R CA 0.069 56.194 56.100 0.041 0.000 1.085 417 R CB 0.082 30.408 30.300 0.044 0.000 0.963 417 R HN 0.649 nan 8.270 nan 0.000 0.426 418 T N 5.720 120.300 114.554 0.044 0.000 2.814 418 T HA 0.166 4.541 4.350 0.040 0.000 0.297 418 T C 0.310 175.045 174.700 0.058 0.000 0.956 418 T CA -0.299 61.837 62.100 0.060 0.000 1.123 418 T CB 0.332 69.225 68.868 0.043 0.000 0.902 418 T HN 0.366 nan 8.240 nan 0.000 0.528 419 L N 4.050 125.316 121.223 0.071 0.000 2.426 419 L HA 0.292 4.656 4.340 0.040 0.000 0.271 419 L C 0.246 177.147 176.870 0.052 0.000 1.169 419 L CA -0.744 54.096 54.840 -0.001 0.000 0.836 419 L CB 0.332 42.278 42.059 -0.189 0.000 1.112 419 L HN 0.399 nan 8.230 nan 0.000 0.465 420 I N 3.832 124.408 120.570 0.010 0.000 2.331 420 I HA 0.244 4.439 4.170 0.040 0.000 0.292 420 I C 0.141 176.247 176.117 -0.018 0.000 0.998 420 I CA -0.355 60.956 61.300 0.018 0.000 1.267 420 I CB 1.416 39.420 38.000 0.007 0.000 1.386 420 I HN 0.167 nan 8.210 nan 0.000 0.476 421 V N 5.564 125.474 119.914 -0.008 0.000 2.384 421 V HA 0.330 4.474 4.120 0.040 0.000 0.287 421 V C 0.418 176.457 176.094 -0.092 0.000 1.020 421 V CA -0.539 61.720 62.300 -0.069 0.000 0.850 421 V CB 1.856 33.624 31.823 -0.091 0.000 0.987 421 V HN 0.831 nan 8.190 nan 0.000 0.436 422 T N 3.651 118.140 114.554 -0.108 0.000 2.875 422 T HA 0.634 5.008 4.350 0.040 0.000 0.284 422 T C -0.214 174.385 174.700 -0.168 0.000 0.995 422 T CA 0.132 62.157 62.100 -0.125 0.000 1.060 422 T CB 1.327 70.136 68.868 -0.099 0.000 0.967 422 T HN 0.934 nan 8.240 nan 0.000 0.476 423 T N 3.198 117.623 114.554 -0.215 0.000 2.671 423 T HA 0.693 5.067 4.350 0.040 0.000 0.300 423 T C -1.846 172.681 174.700 -0.288 0.000 1.238 423 T CA -0.632 61.312 62.100 -0.260 0.000 1.020 423 T CB 1.094 69.774 68.868 -0.313 0.000 1.503 423 T HN 0.679 nan 8.240 nan 0.000 0.497 424 I N 1.321 121.700 120.570 -0.317 0.000 2.752 424 I HA 0.521 4.715 4.170 0.040 0.000 0.295 424 I C -1.300 174.657 176.117 -0.267 0.000 1.219 424 I CA -1.201 59.903 61.300 -0.326 0.000 1.030 424 I CB 1.739 39.426 38.000 -0.521 0.000 1.259 424 I HN 0.603 nan 8.210 nan 0.000 0.423 425 L N 5.820 126.916 121.223 -0.211 0.000 2.418 425 L HA 0.339 4.703 4.340 0.040 0.000 0.274 425 L C -0.547 176.267 176.870 -0.094 0.000 1.135 425 L CA 0.456 55.194 54.840 -0.168 0.000 0.870 425 L CB 0.260 42.225 42.059 -0.156 0.000 1.154 425 L HN 0.497 nan 8.230 nan 0.000 0.462 426 E N 2.877 123.037 120.200 -0.066 0.000 2.539 426 E HA 0.107 4.481 4.350 0.040 0.000 0.332 426 E C -1.028 175.561 176.600 -0.019 0.000 0.910 426 E CA -0.405 56.002 56.400 0.012 0.000 0.785 426 E CB 1.020 30.767 29.700 0.078 0.000 1.406 426 E HN 0.503 nan 8.360 nan 0.000 0.391 427 E N 5.141 125.280 120.200 -0.102 0.000 2.360 427 E HA 0.188 4.562 4.350 0.040 0.000 0.269 427 E C -1.558 174.646 176.600 -0.661 0.000 1.022 427 E CA -1.730 54.484 56.400 -0.310 0.000 0.887 427 E CB 0.837 30.414 29.700 -0.204 0.000 0.990 427 E HN 0.330 nan 8.360 nan 0.000 0.426 428 P HA -0.006 nan 4.420 nan 0.000 0.257 428 P C -0.080 176.795 177.300 -0.707 0.000 1.325 428 P CA 0.463 63.010 63.100 -0.922 0.000 0.850 428 P CB 0.012 31.044 31.700 -1.112 0.000 1.324 429 Y N -0.199 119.865 120.300 -0.393 0.000 2.343 429 Y HA 0.103 4.676 4.550 0.038 0.000 0.294 429 Y C 1.217 176.930 175.900 -0.311 0.000 1.122 429 Y CA 0.720 58.674 58.100 -0.243 0.000 1.173 429 Y CB 0.538 38.918 38.460 -0.134 0.000 1.077 429 Y HN -0.304 nan 8.280 nan 0.000 0.542 430 V N 1.488 121.329 119.914 -0.123 0.000 2.612 430 V HA 0.370 4.514 4.120 0.040 0.000 0.301 430 V C -0.678 175.322 176.094 -0.156 0.000 1.059 430 V CA -0.828 61.370 62.300 -0.169 0.000 0.886 430 V CB 1.657 33.365 31.823 -0.192 0.000 1.007 430 V HN 0.077 nan 8.190 nan 0.000 0.426 431 M N 3.327 122.857 119.600 -0.116 0.000 2.575 431 M HA 0.570 5.074 4.480 0.040 0.000 0.284 431 M C -1.435 174.862 176.300 -0.005 0.000 1.253 431 M CA -0.645 54.608 55.300 -0.078 0.000 0.861 431 M CB 2.968 35.547 32.600 -0.035 0.000 1.733 431 M HN 0.494 nan 8.290 nan 0.000 0.462 432 Y N 1.280 121.628 120.300 0.080 0.000 2.436 432 Y HA 0.232 4.807 4.550 0.042 0.000 0.336 432 Y C 0.702 176.598 175.900 -0.008 0.000 1.049 432 Y CA -0.237 57.858 58.100 -0.007 0.000 1.294 432 Y CB 0.455 38.890 38.460 -0.041 0.000 1.179 432 Y HN 0.507 nan 8.280 nan 0.000 0.520 433 R N 4.022 124.605 120.500 0.138 0.000 2.590 433 R HA 0.087 4.452 4.340 0.040 0.000 0.274 433 R C -0.744 175.586 176.300 0.051 0.000 1.061 433 R CA -0.209 55.946 56.100 0.091 0.000 1.081 433 R CB 0.442 30.779 30.300 0.062 0.000 0.984 433 R HN 0.626 nan 8.270 nan 0.000 0.448 434 K N 1.826 122.256 120.400 0.049 0.000 2.183 434 K HA 0.247 4.591 4.320 0.040 0.000 0.274 434 K C -0.782 175.816 176.600 -0.003 0.000 1.009 434 K CA -0.291 56.006 56.287 0.017 0.000 0.888 434 K CB 1.835 34.353 32.500 0.030 0.000 1.078 434 K HN 0.444 nan 8.250 nan 0.000 0.459 435 S N 1.196 116.877 115.700 -0.031 0.000 2.547 435 S HA 0.149 4.644 4.470 0.040 0.000 0.270 435 S C -0.366 174.205 174.600 -0.049 0.000 1.150 435 S CA -0.707 57.469 58.200 -0.039 0.000 0.850 435 S CB 1.238 64.405 63.200 -0.056 0.000 1.118 435 S HN 0.595 nan 8.310 nan 0.000 0.461 436 D N 1.596 121.973 120.400 -0.039 0.000 2.149 436 D HA 0.060 4.725 4.640 0.040 0.000 0.201 436 D C 0.491 176.760 176.300 -0.052 0.000 0.972 436 D CA 1.070 55.047 54.000 -0.039 0.000 0.835 436 D CB 0.074 40.859 40.800 -0.026 0.000 0.966 436 D HN 0.400 nan 8.370 nan 0.000 0.476 437 K N 0.813 121.177 120.400 -0.060 0.000 2.185 437 K HA 0.228 4.572 4.320 0.040 0.000 0.271 437 K C -2.511 174.006 176.600 -0.138 0.000 1.013 437 K CA -1.653 54.588 56.287 -0.076 0.000 0.943 437 K CB 1.053 33.516 32.500 -0.062 0.000 0.998 437 K HN -0.202 nan 8.250 nan 0.000 0.468 438 P HA 0.057 nan 4.420 nan 0.000 0.271 438 P C -1.130 175.825 177.300 -0.574 0.000 1.216 438 P CA 0.101 62.987 63.100 -0.358 0.000 0.776 438 P CB 0.497 32.000 31.700 -0.329 0.000 0.881 439 L N 3.684 124.537 121.223 -0.618 0.000 2.334 439 L HA 0.512 4.876 4.340 0.040 0.000 0.276 439 L C -0.339 176.118 176.870 -0.689 0.000 1.014 439 L CA -0.746 53.775 54.840 -0.532 0.000 0.815 439 L CB 0.987 42.884 42.059 -0.270 0.000 1.268 439 L HN 0.391 nan 8.230 nan 0.000 0.428 440 Y N 0.278 120.549 120.300 -0.047 0.000 2.570 440 Y HA 0.660 5.234 4.550 0.040 0.000 0.345 440 Y C 1.026 176.912 175.900 -0.024 0.000 1.014 440 Y CA -0.196 57.880 58.100 -0.040 0.000 1.063 440 Y CB 1.948 40.393 38.460 -0.025 0.000 1.272 440 Y HN 0.784 nan 8.280 nan 0.000 0.477 441 G N 1.472 110.380 108.800 0.179 0.000 2.614 441 G HA2 -0.432 3.552 3.960 0.040 0.000 0.303 441 G HA3 -0.432 3.552 3.960 0.040 0.000 0.303 441 G C 0.644 175.638 174.900 0.157 0.000 1.270 441 G CA 0.952 46.140 45.100 0.146 0.000 0.988 441 G HN 0.887 nan 8.290 nan 0.000 0.551 442 N N 0.885 119.696 118.700 0.185 0.000 2.289 442 N HA -0.055 4.709 4.740 0.040 0.000 0.184 442 N C 1.356 176.995 175.510 0.215 0.000 1.016 442 N CA 1.007 54.230 53.050 0.288 0.000 0.872 442 N CB -0.127 38.488 38.487 0.213 0.000 0.973 442 N HN 0.485 nan 8.380 nan 0.000 0.433 443 D N 0.780 121.236 120.400 0.093 0.000 2.309 443 D HA -0.088 4.577 4.640 0.040 0.000 0.212 443 D C 1.554 177.834 176.300 -0.033 0.000 0.968 443 D CA 0.684 54.708 54.000 0.039 0.000 0.882 443 D CB -0.041 40.763 40.800 0.008 0.000 0.918 443 D HN 0.270 nan 8.370 nan 0.000 0.503 444 R N -0.773 119.635 120.500 -0.154 0.000 2.237 444 R HA 0.024 4.388 4.340 0.040 0.000 0.219 444 R C 0.238 176.327 176.300 -0.353 0.000 1.080 444 R CA 0.415 56.316 56.100 -0.333 0.000 0.995 444 R CB 0.067 30.035 30.300 -0.553 0.000 0.875 444 R HN 0.144 nan 8.270 nan 0.000 0.462 445 F N 0.520 120.531 119.950 0.102 0.000 2.458 445 F HA 0.272 4.824 4.527 0.042 0.000 0.330 445 F C 0.373 176.183 175.800 0.017 0.000 1.082 445 F CA -1.015 57.005 58.000 0.034 0.000 0.995 445 F CB 1.490 40.483 39.000 -0.012 0.000 1.170 445 F HN -0.044 nan 8.300 nan 0.000 0.478 446 E N 0.799 121.092 120.200 0.155 0.000 2.449 446 E HA 0.874 5.248 4.350 0.040 0.000 0.278 446 E C -0.606 175.843 176.600 -0.251 0.000 0.992 446 E CA -1.319 55.111 56.400 0.049 0.000 0.807 446 E CB 2.484 32.297 29.700 0.189 0.000 1.350 446 E HN 0.903 nan 8.360 nan 0.000 0.462 447 G N -0.355 108.026 108.800 -0.699 0.000 2.347 447 G HA2 -0.184 3.801 3.960 0.040 0.000 0.341 447 G HA3 -0.184 3.801 3.960 0.040 0.000 0.341 447 G C -0.428 173.612 174.900 -1.434 0.000 1.287 447 G CA -0.298 43.784 45.100 -1.696 0.000 0.984 447 G HN 0.682 nan 8.290 nan 0.000 0.526 448 Y N -0.122 119.228 120.300 -1.582 0.000 2.114 448 Y HA -0.191 4.380 4.550 0.036 0.000 0.282 448 Y C 3.052 178.779 175.900 -0.289 0.000 1.165 448 Y CA 3.284 60.956 58.100 -0.712 0.000 1.148 448 Y CB -0.378 37.938 38.460 -0.240 0.000 0.972 448 Y HN 0.568 nan 8.280 nan 0.000 0.504 449 C N -0.180 119.092 119.300 -0.047 0.000 2.446 449 C HA -0.092 4.393 4.460 0.040 0.000 0.279 449 C C 2.629 177.478 174.990 -0.234 0.000 1.366 449 C CA 0.357 59.312 59.018 -0.106 0.000 1.763 449 C CB -1.298 26.426 27.740 -0.027 0.000 1.929 449 C HN 0.582 nan 8.230 nan 0.000 0.509 450 L N 0.747 121.838 121.223 -0.220 0.000 2.109 450 L HA -0.065 4.299 4.340 0.040 0.000 0.207 450 L C 2.160 178.961 176.870 -0.115 0.000 1.086 450 L CA 1.952 56.708 54.840 -0.140 0.000 0.760 450 L CB -1.531 40.500 42.059 -0.046 0.000 0.910 450 L HN 0.309 nan 8.230 nan 0.000 0.437 451 D N -0.060 120.265 120.400 -0.124 0.000 2.097 451 D HA -0.188 4.476 4.640 0.040 0.000 0.195 451 D C 2.178 178.368 176.300 -0.184 0.000 0.989 451 D CA 0.852 54.810 54.000 -0.069 0.000 0.827 451 D CB -0.164 40.669 40.800 0.054 0.000 0.966 451 D HN 0.108 nan 8.370 nan 0.000 0.456 452 L N 0.519 121.533 121.223 -0.349 0.000 2.012 452 L HA -0.140 4.225 4.340 0.040 0.000 0.210 452 L C 2.089 178.802 176.870 -0.262 0.000 1.073 452 L CA 1.413 56.034 54.840 -0.365 0.000 0.748 452 L CB -0.771 40.962 42.059 -0.543 0.000 0.891 452 L HN 0.040 nan 8.230 nan 0.000 0.431 453 L N -0.342 120.712 121.223 -0.282 0.000 2.042 453 L HA -0.223 4.141 4.340 0.040 0.000 0.210 453 L C 2.468 179.166 176.870 -0.288 0.000 1.076 453 L CA 1.846 56.488 54.840 -0.330 0.000 0.749 453 L CB -0.779 40.988 42.059 -0.485 0.000 0.893 453 L HN 0.288 nan 8.230 nan 0.000 0.432 454 K N -0.667 119.646 120.400 -0.145 0.000 2.032 454 K HA -0.166 4.178 4.320 0.040 0.000 0.209 454 K C 1.973 178.523 176.600 -0.083 0.000 1.048 454 K CA 1.599 57.873 56.287 -0.022 0.000 0.927 454 K CB -0.203 32.315 32.500 0.031 0.000 0.712 454 K HN 0.371 nan 8.250 nan 0.000 0.441 455 E N 1.023 121.166 120.200 -0.094 0.000 2.077 455 E HA -0.178 4.196 4.350 0.040 0.000 0.193 455 E C 2.193 178.737 176.600 -0.093 0.000 0.989 455 E CA 0.999 57.350 56.400 -0.082 0.000 0.800 455 E CB -0.251 29.406 29.700 -0.073 0.000 0.746 455 E HN 0.309 nan 8.360 nan 0.000 0.452 456 L N 1.356 122.515 121.223 -0.105 0.000 2.012 456 L HA -0.204 4.161 4.340 0.040 0.000 0.210 456 L C 2.786 179.546 176.870 -0.184 0.000 1.073 456 L CA 1.653 56.463 54.840 -0.050 0.000 0.748 456 L CB -0.674 41.413 42.059 0.045 0.000 0.891 456 L HN 0.166 nan 8.230 nan 0.000 0.431 457 S N -0.659 114.741 115.700 -0.500 0.000 2.399 457 S HA -0.185 4.310 4.470 0.040 0.000 0.231 457 S C 1.550 175.861 174.600 -0.483 0.000 1.022 457 S CA 1.574 59.140 58.200 -1.056 0.000 0.983 457 S CB -0.724 61.978 63.200 -0.829 0.000 0.803 457 S HN 0.504 nan 8.310 nan 0.000 0.480 458 N N 1.168 119.722 118.700 -0.243 0.000 2.216 458 N HA 0.147 4.911 4.740 0.040 0.000 0.183 458 N C 1.701 177.158 175.510 -0.089 0.000 1.017 458 N CA 1.407 54.376 53.050 -0.134 0.000 0.861 458 N CB -0.283 38.154 38.487 -0.082 0.000 0.986 458 N HN 0.393 nan 8.380 nan 0.000 0.428 459 I N 0.594 121.122 120.570 -0.070 0.000 2.286 459 I HA -0.178 4.016 4.170 0.040 0.000 0.245 459 I C 1.594 177.715 176.117 0.005 0.000 1.104 459 I CA 1.070 62.359 61.300 -0.018 0.000 1.397 459 I CB 0.034 38.038 38.000 0.006 0.000 1.072 459 I HN 0.129 nan 8.210 nan 0.000 0.417 460 L N -0.082 121.150 121.223 0.015 0.000 2.513 460 L HA 0.279 4.644 4.340 0.040 0.000 0.222 460 L C 1.154 178.086 176.870 0.104 0.000 1.096 460 L CA 0.323 55.230 54.840 0.112 0.000 0.857 460 L CB -0.112 42.115 42.059 0.280 0.000 1.026 460 L HN 0.415 nan 8.230 nan 0.000 0.469 461 G N 1.517 110.302 108.800 -0.025 0.000 2.326 461 G HA2 -0.295 3.689 3.960 0.040 0.000 0.286 461 G HA3 -0.295 3.689 3.960 0.040 0.000 0.286 461 G C -0.186 174.744 174.900 0.050 0.000 1.096 461 G CA 0.296 45.381 45.100 -0.026 0.000 1.003 461 G HN 0.342 nan 8.290 nan 0.000 0.503 462 F N -1.118 118.821 119.950 -0.019 0.000 2.598 462 F HA 0.906 5.452 4.527 0.032 0.000 0.327 462 F C -0.139 175.679 175.800 0.030 0.000 1.057 462 F CA -2.499 55.487 58.000 -0.024 0.000 0.957 462 F CB 1.162 40.104 39.000 -0.096 0.000 1.278 462 F HN 0.015 nan 8.300 nan 0.000 0.484 463 I N 1.825 122.524 120.570 0.214 0.000 2.707 463 I HA 0.489 4.683 4.170 0.040 0.000 0.309 463 I C -0.748 175.526 176.117 0.261 0.000 1.001 463 I CA -1.191 60.146 61.300 0.061 0.000 1.129 463 I CB 1.361 39.349 38.000 -0.021 0.000 1.308 463 I HN 0.922 nan 8.210 nan 0.000 0.466 464 Y N 0.226 120.603 120.300 0.129 0.000 2.625 464 Y HA 0.724 5.300 4.550 0.043 0.000 0.338 464 Y C -1.325 174.620 175.900 0.076 0.000 1.123 464 Y CA -1.412 56.770 58.100 0.136 0.000 1.046 464 Y CB 1.294 39.885 38.460 0.217 0.000 1.299 464 Y HN 0.444 nan 8.280 nan 0.000 0.464 465 D N 1.317 121.869 120.400 0.252 0.000 2.549 465 D HA 0.430 5.095 4.640 0.040 0.000 0.251 465 D C -1.470 174.944 176.300 0.190 0.000 1.153 465 D CA -0.372 53.731 54.000 0.172 0.000 0.861 465 D CB 2.033 42.893 40.800 0.100 0.000 1.207 465 D HN 0.564 nan 8.370 nan 0.000 0.543 466 V N 4.860 124.901 119.914 0.213 0.000 2.461 466 V HA 0.327 4.472 4.120 0.040 0.000 0.275 466 V C 0.508 176.616 176.094 0.023 0.000 1.047 466 V CA -0.180 62.158 62.300 0.062 0.000 0.955 466 V CB 0.883 32.692 31.823 -0.023 0.000 0.988 466 V HN 0.381 nan 8.190 nan 0.000 0.471 467 K N 4.860 125.222 120.400 -0.064 0.000 2.316 467 K HA 0.636 4.980 4.320 0.040 0.000 0.251 467 K C -1.030 175.492 176.600 -0.129 0.000 0.934 467 K CA -0.830 55.440 56.287 -0.028 0.000 0.802 467 K CB 2.545 35.047 32.500 0.003 0.000 1.171 467 K HN 0.446 nan 8.250 nan 0.000 0.426 468 L N 1.716 122.896 121.223 -0.071 0.000 2.436 468 L HA 0.211 4.576 4.340 0.040 0.000 0.265 468 L C 0.481 177.309 176.870 -0.070 0.000 1.168 468 L CA -0.746 54.031 54.840 -0.106 0.000 0.815 468 L CB 1.062 43.107 42.059 -0.023 0.000 1.109 468 L HN 0.354 nan 8.230 nan 0.000 0.462 469 V N 5.111 124.965 119.914 -0.100 0.000 2.540 469 V HA 0.012 4.156 4.120 0.040 0.000 0.297 469 V C -1.315 174.761 176.094 -0.030 0.000 1.024 469 V CA -0.800 61.458 62.300 -0.070 0.000 1.105 469 V CB 1.128 32.892 31.823 -0.099 0.000 0.938 469 V HN 0.648 nan 8.190 nan 0.000 0.482 470 P HA -0.145 nan 4.420 nan 0.000 0.216 470 P C 0.968 178.278 177.300 0.017 0.000 1.153 470 P CA 1.683 64.791 63.100 0.014 0.000 0.858 470 P CB 0.060 31.772 31.700 0.019 0.000 0.789 471 D N -1.846 118.562 120.400 0.015 0.000 2.349 471 D HA 0.061 4.725 4.640 0.040 0.000 0.224 471 D C 1.320 177.631 176.300 0.018 0.000 1.029 471 D CA 0.697 54.711 54.000 0.023 0.000 0.879 471 D CB -1.106 39.715 40.800 0.034 0.000 0.906 471 D HN 0.212 nan 8.370 nan 0.000 0.528 472 G N 0.144 108.940 108.800 -0.007 0.000 2.153 472 G HA2 -0.309 3.675 3.960 0.040 0.000 0.252 472 G HA3 -0.309 3.675 3.960 0.040 0.000 0.252 472 G C 0.039 174.919 174.900 -0.032 0.000 0.994 472 G CA 0.414 45.499 45.100 -0.025 0.000 0.698 472 G HN 0.493 nan 8.290 nan 0.000 0.521 473 K N -1.340 119.048 120.400 -0.021 0.000 2.208 473 K HA 0.555 4.899 4.320 0.040 0.000 0.247 473 K C 0.656 177.249 176.600 -0.011 0.000 0.953 473 K CA -1.043 55.266 56.287 0.037 0.000 0.837 473 K CB 1.263 33.822 32.500 0.098 0.000 1.131 473 K HN 0.006 nan 8.250 nan 0.000 0.431 474 Y N 0.848 121.185 120.300 0.062 0.000 2.133 474 Y HA -0.059 4.514 4.550 0.038 0.000 0.287 474 Y C 1.254 177.224 175.900 0.116 0.000 1.134 474 Y CA 1.530 59.671 58.100 0.069 0.000 1.133 474 Y CB 0.281 38.786 38.460 0.075 0.000 0.987 474 Y HN 0.847 nan 8.280 nan 0.000 0.502 475 G N -0.935 108.068 108.800 0.338 0.000 2.621 475 G HA2 0.468 4.452 3.960 0.040 0.000 0.355 475 G HA3 0.468 4.452 3.960 0.040 0.000 0.355 475 G C -1.610 173.588 174.900 0.496 0.000 1.509 475 G CA -0.599 44.732 45.100 0.385 0.000 1.000 475 G HN 0.482 nan 8.290 nan 0.000 0.646 476 A N 2.228 125.262 122.820 0.356 0.000 2.566 476 A HA 0.926 5.270 4.320 0.040 0.000 0.292 476 A C -0.323 177.041 177.584 -0.367 0.000 1.112 476 A CA -0.694 51.366 52.037 0.039 0.000 0.707 476 A CB 1.572 20.591 19.000 0.032 0.000 1.302 476 A HN 0.787 nan 8.150 nan 0.000 0.409 477 Q N 1.003 120.331 119.800 -0.788 0.000 2.243 477 Q HA 0.309 4.673 4.340 0.040 0.000 0.252 477 Q C -0.209 175.577 176.000 -0.357 0.000 0.909 477 Q CA -0.791 54.525 55.803 -0.811 0.000 0.922 477 Q CB 1.311 29.476 28.738 -0.955 0.000 1.215 477 Q HN 0.821 nan 8.270 nan 0.000 0.427 478 N N 0.882 119.434 118.700 -0.246 0.000 2.366 478 N HA 0.019 4.784 4.740 0.040 0.000 0.277 478 N C -0.026 175.413 175.510 -0.118 0.000 1.275 478 N CA -0.313 52.660 53.050 -0.128 0.000 0.964 478 N CB 0.439 38.884 38.487 -0.070 0.000 1.167 478 N HN 0.328 nan 8.380 nan 0.000 0.568 479 D N -0.685 119.676 120.400 -0.065 0.000 2.263 479 D HA -0.087 4.578 4.640 0.040 0.000 0.208 479 D C 0.751 177.021 176.300 -0.049 0.000 0.971 479 D CA 1.229 55.199 54.000 -0.049 0.000 0.867 479 D CB -0.048 40.740 40.800 -0.021 0.000 0.929 479 D HN 0.593 nan 8.370 nan 0.000 0.492 480 K N -0.736 119.633 120.400 -0.051 0.000 2.487 480 K HA 0.173 4.518 4.320 0.040 0.000 0.192 480 K C 1.198 177.767 176.600 -0.052 0.000 1.027 480 K CA 0.495 56.759 56.287 -0.038 0.000 1.054 480 K CB 0.628 33.114 32.500 -0.024 0.000 0.824 480 K HN 0.124 nan 8.250 nan 0.000 0.510 481 G N 1.648 110.387 108.800 -0.102 0.000 2.175 481 G HA2 -0.265 3.720 3.960 0.040 0.000 0.244 481 G HA3 -0.265 3.720 3.960 0.040 0.000 0.244 481 G C -0.472 174.318 174.900 -0.184 0.000 0.982 481 G CA -0.237 44.777 45.100 -0.144 0.000 0.641 481 G HN 0.368 nan 8.290 nan 0.000 0.527 482 E N -0.467 119.653 120.200 -0.133 0.000 2.316 482 E HA 0.413 4.787 4.350 0.040 0.000 0.275 482 E C -0.053 176.478 176.600 -0.115 0.000 1.029 482 E CA -0.579 55.790 56.400 -0.052 0.000 0.871 482 E CB 0.599 30.297 29.700 -0.003 0.000 1.022 482 E HN 0.404 nan 8.360 nan 0.000 0.418 483 W N 2.870 124.179 121.300 0.016 0.000 2.375 483 W HA 0.169 4.856 4.660 0.045 0.000 0.336 483 W C 0.713 177.245 176.519 0.022 0.000 1.160 483 W CA -0.269 57.089 57.345 0.022 0.000 1.266 483 W CB 0.674 30.144 29.460 0.017 0.000 1.195 483 W HN 0.588 nan 8.180 nan 0.000 0.599 484 N N 0.374 119.265 118.700 0.319 0.000 3.294 484 N HA 0.747 5.511 4.740 0.040 0.000 0.355 484 N C 0.512 176.141 175.510 0.197 0.000 1.497 484 N CA -0.006 53.162 53.050 0.197 0.000 0.707 484 N CB -0.273 38.289 38.487 0.126 0.000 1.732 484 N HN 0.709 nan 8.380 nan 0.000 0.640 485 G N -0.173 108.700 108.800 0.122 0.000 2.578 485 G HA2 -0.322 3.662 3.960 0.040 0.000 0.275 485 G HA3 -0.322 3.662 3.960 0.040 0.000 0.275 485 G C 0.741 175.667 174.900 0.043 0.000 1.271 485 G CA 0.737 45.887 45.100 0.084 0.000 0.941 485 G HN 0.665 nan 8.290 nan 0.000 0.564 486 M N -0.462 119.142 119.600 0.006 0.000 2.159 486 M HA -0.103 4.401 4.480 0.040 0.000 0.263 486 M C 2.794 179.065 176.300 -0.048 0.000 1.063 486 M CA 1.940 57.217 55.300 -0.039 0.000 1.110 486 M CB -0.545 32.013 32.600 -0.070 0.000 1.374 486 M HN 0.391 nan 8.290 nan 0.000 0.411 487 V N 0.519 120.416 119.914 -0.029 0.000 2.287 487 V HA -0.294 3.851 4.120 0.040 0.000 0.248 487 V C 2.365 178.389 176.094 -0.117 0.000 1.053 487 V CA 2.056 64.266 62.300 -0.150 0.000 1.027 487 V CB -0.774 30.893 31.823 -0.260 0.000 0.646 487 V HN 0.384 nan 8.190 nan 0.000 0.447 488 K N 0.176 120.587 120.400 0.018 0.000 2.097 488 K HA -0.154 4.190 4.320 0.040 0.000 0.206 488 K C 2.056 178.661 176.600 0.009 0.000 1.049 488 K CA 1.267 57.582 56.287 0.046 0.000 0.933 488 K CB -0.336 32.235 32.500 0.119 0.000 0.717 488 K HN 0.408 nan 8.250 nan 0.000 0.442 489 E N 0.485 120.682 120.200 -0.004 0.000 2.085 489 E HA -0.174 4.200 4.350 0.040 0.000 0.194 489 E C 2.041 178.630 176.600 -0.018 0.000 0.994 489 E CA 1.156 57.550 56.400 -0.010 0.000 0.801 489 E CB -0.246 29.439 29.700 -0.025 0.000 0.743 489 E HN 0.353 nan 8.360 nan 0.000 0.453 490 L N 0.268 121.456 121.223 -0.058 0.000 2.027 490 L HA -0.119 4.245 4.340 0.040 0.000 0.206 490 L C 2.594 179.468 176.870 0.006 0.000 1.074 490 L CA 0.767 55.563 54.840 -0.072 0.000 0.745 490 L CB -0.436 41.528 42.059 -0.159 0.000 0.898 490 L HN 0.069 nan 8.230 nan 0.000 0.433 491 I N 0.229 120.777 120.570 -0.036 0.000 2.151 491 I HA -0.334 3.861 4.170 0.040 0.000 0.243 491 I C 1.496 177.636 176.117 0.038 0.000 1.080 491 I CA 1.416 62.707 61.300 -0.014 0.000 1.339 491 I CB -0.369 37.596 38.000 -0.059 0.000 1.039 491 I HN 0.292 nan 8.210 nan 0.000 0.409 492 D N -0.596 119.826 120.400 0.037 0.000 2.349 492 D HA -0.016 4.648 4.640 0.040 0.000 0.224 492 D C 0.237 176.598 176.300 0.102 0.000 1.029 492 D CA 0.367 54.379 54.000 0.019 0.000 0.879 492 D CB -0.350 40.461 40.800 0.018 0.000 0.906 492 D HN 0.410 nan 8.370 nan 0.000 0.528 493 H N -0.758 118.285 119.070 -0.046 0.000 2.791 493 H HA -0.174 4.407 4.556 0.042 0.000 0.302 493 H C 0.812 176.122 175.328 -0.029 0.000 1.198 493 H CA 0.131 56.153 56.048 -0.043 0.000 1.145 493 H CB -0.862 28.877 29.762 -0.040 0.000 1.385 493 H HN 0.191 nan 8.280 nan 0.000 0.409 494 R N -0.049 120.491 120.500 0.068 0.000 2.334 494 R HA 0.463 4.827 4.340 0.040 0.000 0.216 494 R C 0.370 176.670 176.300 -0.000 0.000 0.905 494 R CA 0.657 56.775 56.100 0.030 0.000 1.064 494 R CB 1.042 31.356 30.300 0.024 0.000 1.046 494 R HN 0.252 nan 8.270 nan 0.000 0.508 495 A N -0.128 122.677 122.820 -0.025 0.000 2.549 495 A HA 0.290 4.634 4.320 0.040 0.000 0.297 495 A C -0.604 176.928 177.584 -0.086 0.000 1.061 495 A CA -0.798 51.208 52.037 -0.051 0.000 0.690 495 A CB 1.550 20.512 19.000 -0.062 0.000 1.287 495 A HN -0.029 nan 8.150 nan 0.000 0.402 496 D N 0.295 120.647 120.400 -0.080 0.000 2.213 496 D HA 0.146 4.810 4.640 0.040 0.000 0.205 496 D C 0.116 176.359 176.300 -0.095 0.000 0.961 496 D CA 1.375 55.327 54.000 -0.080 0.000 0.853 496 D CB 0.290 41.066 40.800 -0.041 0.000 0.967 496 D HN 0.451 nan 8.370 nan 0.000 0.496 497 L N -0.011 121.141 121.223 -0.117 0.000 2.434 497 L HA 0.558 4.922 4.340 0.040 0.000 0.260 497 L C -0.984 175.815 176.870 -0.118 0.000 0.983 497 L CA -1.029 53.735 54.840 -0.127 0.000 0.820 497 L CB 2.488 44.446 42.059 -0.168 0.000 1.361 497 L HN -0.251 nan 8.230 nan 0.000 0.410 498 A N 2.371 125.126 122.820 -0.108 0.000 2.271 498 A HA 0.751 5.095 4.320 0.040 0.000 0.317 498 A C -0.738 176.816 177.584 -0.051 0.000 1.245 498 A CA -0.449 51.533 52.037 -0.092 0.000 0.857 498 A CB 1.112 20.058 19.000 -0.090 0.000 1.175 498 A HN 0.377 nan 8.150 nan 0.000 0.512 499 V N 2.232 122.094 119.914 -0.086 0.000 2.325 499 V HA 0.739 4.883 4.120 0.040 0.000 0.280 499 V C 0.257 176.302 176.094 -0.082 0.000 1.016 499 V CA 0.417 62.671 62.300 -0.077 0.000 0.818 499 V CB 0.311 32.035 31.823 -0.165 0.000 1.019 499 V HN 1.412 nan 8.190 nan 0.000 0.434 500 A N 6.310 129.140 122.820 0.017 0.000 2.564 500 A HA 0.879 5.224 4.320 0.040 0.000 0.291 500 A C -3.044 174.491 177.584 -0.081 0.000 1.102 500 A CA -1.093 50.907 52.037 -0.061 0.000 0.660 500 A CB 1.727 20.655 19.000 -0.121 0.000 1.283 500 A HN 0.404 nan 8.150 nan 0.000 0.430 501 P HA 0.286 nan 4.420 nan 0.000 0.230 501 P C -0.820 176.120 177.300 -0.600 0.000 1.791 501 P CA 0.186 62.526 63.100 -1.267 0.000 1.020 501 P CB -0.403 30.249 31.700 -1.746 0.000 1.977 502 L N 2.105 123.266 121.223 -0.103 0.000 2.255 502 L HA 0.351 4.715 4.340 0.040 0.000 0.289 502 L C -0.007 177.030 176.870 0.279 0.000 1.046 502 L CA 0.057 55.028 54.840 0.218 0.000 0.816 502 L CB 0.851 43.081 42.059 0.285 0.000 1.197 502 L HN -0.058 nan 8.230 nan 0.000 0.427 503 T N 6.394 121.083 114.554 0.225 0.000 2.851 503 T HA 0.361 4.735 4.350 0.040 0.000 0.298 503 T C 0.504 175.070 174.700 -0.223 0.000 0.977 503 T CA 0.011 62.145 62.100 0.056 0.000 1.126 503 T CB 0.086 68.963 68.868 0.014 0.000 0.916 503 T HN 0.416 nan 8.240 nan 0.000 0.529 504 I N 4.436 124.688 120.570 -0.531 0.000 2.436 504 I HA 0.220 4.415 4.170 0.040 0.000 0.289 504 I C 1.069 176.909 176.117 -0.461 0.000 1.083 504 I CA -0.045 60.640 61.300 -1.025 0.000 1.372 504 I CB 0.159 37.635 38.000 -0.874 0.000 1.408 504 I HN 0.693 nan 8.210 nan 0.000 0.516 505 T N 1.945 116.318 114.554 -0.302 0.000 2.906 505 T HA 0.245 4.620 4.350 0.040 0.000 0.295 505 T C 0.549 175.297 174.700 0.080 0.000 1.061 505 T CA -0.703 61.381 62.100 -0.027 0.000 1.000 505 T CB 1.366 70.283 68.868 0.082 0.000 1.103 505 T HN 0.513 nan 8.240 nan 0.000 0.486 506 Y N 3.130 123.437 120.300 0.012 0.000 2.128 506 Y HA -0.149 4.424 4.550 0.039 0.000 0.284 506 Y C 2.314 178.273 175.900 0.098 0.000 1.154 506 Y CA 2.613 60.739 58.100 0.042 0.000 1.149 506 Y CB -0.674 37.801 38.460 0.025 0.000 0.976 506 Y HN 0.554 nan 8.280 nan 0.000 0.505 507 V N -0.753 119.271 119.914 0.183 0.000 2.407 507 V HA -0.243 3.901 4.120 0.040 0.000 0.248 507 V C 2.237 178.439 176.094 0.181 0.000 1.055 507 V CA 2.135 64.545 62.300 0.183 0.000 1.049 507 V CB -0.891 31.145 31.823 0.355 0.000 0.662 507 V HN 0.342 nan 8.190 nan 0.000 0.455 508 R N 0.372 120.967 120.500 0.160 0.000 2.092 508 R HA -0.050 4.314 4.340 0.040 0.000 0.231 508 R C 2.388 178.680 176.300 -0.014 0.000 1.119 508 R CA 1.629 57.706 56.100 -0.038 0.000 0.970 508 R CB -0.369 30.035 30.300 0.173 0.000 0.864 508 R HN 0.636 nan 8.270 nan 0.000 0.440 509 E N 0.668 120.925 120.200 0.095 0.000 2.265 509 E HA -0.175 4.199 4.350 0.040 0.000 0.196 509 E C 1.507 178.051 176.600 -0.092 0.000 0.996 509 E CA 0.950 57.385 56.400 0.057 0.000 0.832 509 E CB 0.116 29.849 29.700 0.054 0.000 0.756 509 E HN 0.292 nan 8.360 nan 0.000 0.491 510 K N 0.139 120.443 120.400 -0.159 0.000 2.211 510 K HA -0.086 4.258 4.320 0.040 0.000 0.203 510 K C 1.957 178.488 176.600 -0.115 0.000 1.050 510 K CA 1.367 57.566 56.287 -0.146 0.000 0.945 510 K CB 0.323 32.745 32.500 -0.130 0.000 0.732 510 K HN 0.148 nan 8.250 nan 0.000 0.451 511 V N -1.928 117.876 119.914 -0.184 0.000 3.562 511 V HA 0.292 4.436 4.120 0.040 0.000 0.270 511 V C 0.509 176.440 176.094 -0.272 0.000 1.418 511 V CA -0.478 61.681 62.300 -0.235 0.000 1.033 511 V CB -0.320 31.280 31.823 -0.371 0.000 0.820 511 V HN 0.178 nan 8.190 nan 0.000 0.441 512 I N -2.808 117.578 120.570 -0.306 0.000 3.074 512 I HA 0.773 4.967 4.170 0.040 0.000 0.310 512 I C -1.597 174.329 176.117 -0.317 0.000 1.153 512 I CA -0.761 60.333 61.300 -0.344 0.000 0.993 512 I CB 2.310 40.009 38.000 -0.501 0.000 1.237 512 I HN -0.205 nan 8.210 nan 0.000 0.443 513 D N 2.104 122.317 120.400 -0.311 0.000 2.217 513 D HA 0.592 5.256 4.640 0.040 0.000 0.248 513 D C -1.299 174.798 176.300 -0.339 0.000 1.008 513 D CA 0.230 54.108 54.000 -0.203 0.000 0.914 513 D CB 1.918 42.654 40.800 -0.107 0.000 1.182 513 D HN 0.349 nan 8.370 nan 0.000 0.451 514 F N 0.116 120.048 119.950 -0.031 0.000 2.551 514 F HA 0.238 4.784 4.527 0.033 0.000 0.316 514 F C 1.038 176.847 175.800 0.015 0.000 1.089 514 F CA -0.925 57.072 58.000 -0.004 0.000 0.915 514 F CB 1.558 40.554 39.000 -0.007 0.000 1.186 514 F HN 0.153 nan 8.300 nan 0.000 0.456 515 S N 1.708 117.554 115.700 0.244 0.000 2.587 515 S HA 0.248 4.742 4.470 0.040 0.000 0.260 515 S C -0.054 174.648 174.600 0.169 0.000 1.353 515 S CA -0.853 57.457 58.200 0.184 0.000 0.995 515 S CB 0.420 63.739 63.200 0.198 0.000 0.912 515 S HN 0.594 nan 8.310 nan 0.000 0.568 516 K N 1.620 122.092 120.400 0.120 0.000 2.440 516 K HA 0.177 4.521 4.320 0.040 0.000 0.270 516 K C -2.260 174.388 176.600 0.081 0.000 0.980 516 K CA -1.162 55.171 56.287 0.077 0.000 0.953 516 K CB -0.251 32.289 32.500 0.066 0.000 0.925 516 K HN 0.523 nan 8.250 nan 0.000 0.497 517 P HA -0.068 nan 4.420 nan 0.000 0.269 517 P C -0.178 177.134 177.300 0.020 0.000 1.209 517 P CA 0.229 63.272 63.100 -0.095 0.000 0.776 517 P CB 0.205 31.796 31.700 -0.182 0.000 0.876 518 F N -0.092 119.935 119.950 0.127 0.000 2.731 518 F HA 0.510 5.053 4.527 0.028 0.000 0.298 518 F C 0.617 176.520 175.800 0.172 0.000 1.106 518 F CA -0.297 57.804 58.000 0.169 0.000 1.329 518 F CB 0.171 39.312 39.000 0.235 0.000 1.100 518 F HN 0.099 nan 8.300 nan 0.000 0.592 519 M N 1.537 121.036 119.600 -0.167 0.000 2.413 519 M HA 0.399 4.903 4.480 0.040 0.000 0.287 519 M C -1.116 175.001 176.300 -0.305 0.000 1.186 519 M CA -0.512 54.726 55.300 -0.103 0.000 0.927 519 M CB 2.182 34.814 32.600 0.054 0.000 1.715 519 M HN 0.161 nan 8.290 nan 0.000 0.478 520 T N 2.366 116.772 114.554 -0.246 0.000 2.943 520 T HA 0.875 5.249 4.350 0.040 0.000 0.284 520 T C -0.441 174.052 174.700 -0.346 0.000 1.015 520 T CA -0.737 61.180 62.100 -0.304 0.000 1.042 520 T CB 1.509 70.259 68.868 -0.195 0.000 1.055 520 T HN 0.862 nan 8.240 nan 0.000 0.500 521 L N -1.963 119.034 121.223 -0.376 0.000 2.838 521 L HA 0.945 5.310 4.340 0.040 0.000 0.266 521 L C -0.739 175.971 176.870 -0.266 0.000 1.040 521 L CA -1.195 53.454 54.840 -0.318 0.000 0.906 521 L CB 1.444 43.235 42.059 -0.447 0.000 1.501 521 L HN 1.033 nan 8.230 nan 0.000 0.407 522 G N 0.590 109.267 108.800 -0.205 0.000 2.659 522 G HA2 0.639 4.624 3.960 0.040 0.000 0.296 522 G HA3 0.639 4.624 3.960 0.040 0.000 0.296 522 G C -1.082 173.700 174.900 -0.197 0.000 1.369 522 G CA -0.977 43.994 45.100 -0.215 0.000 0.937 522 G HN 0.704 nan 8.290 nan 0.000 0.485 523 I N 1.452 121.858 120.570 -0.274 0.000 2.683 523 I HA 0.270 4.464 4.170 0.040 0.000 0.286 523 I C 0.927 176.941 176.117 -0.171 0.000 1.175 523 I CA 0.866 62.020 61.300 -0.243 0.000 1.429 523 I CB 1.150 38.889 38.000 -0.434 0.000 1.371 523 I HN 0.455 nan 8.210 nan 0.000 0.569 524 S N 5.887 121.541 115.700 -0.075 0.000 2.973 524 S HA 0.688 5.182 4.470 0.040 0.000 0.317 524 S C -1.010 173.590 174.600 -0.000 0.000 1.196 524 S CA -0.668 57.509 58.200 -0.038 0.000 0.894 524 S CB 1.049 64.235 63.200 -0.023 0.000 1.292 524 S HN 0.385 nan 8.310 nan 0.000 0.614 525 I N 2.193 122.768 120.570 0.008 0.000 2.436 525 I HA 0.484 4.678 4.170 0.040 0.000 0.289 525 I C -1.217 174.932 176.117 0.053 0.000 1.010 525 I CA -0.691 60.612 61.300 0.005 0.000 1.098 525 I CB 1.845 39.821 38.000 -0.040 0.000 1.266 525 I HN 0.418 nan 8.210 nan 0.000 0.434 526 L N 8.056 129.328 121.223 0.080 0.000 2.282 526 L HA 0.571 4.935 4.340 0.040 0.000 0.288 526 L C -1.317 175.681 176.870 0.213 0.000 1.033 526 L CA 0.150 55.070 54.840 0.133 0.000 0.807 526 L CB 0.715 42.858 42.059 0.141 0.000 1.209 526 L HN 0.514 nan 8.230 nan 0.000 0.423 527 Y N 3.955 124.272 120.300 0.030 0.000 2.840 527 Y HA 0.548 5.122 4.550 0.040 0.000 0.324 527 Y C -0.931 174.990 175.900 0.034 0.000 1.378 527 Y CA -1.323 56.793 58.100 0.028 0.000 1.077 527 Y CB 1.171 39.629 38.460 -0.003 0.000 1.361 527 Y HN 0.747 nan 8.280 nan 0.000 0.459 528 R N 2.333 122.489 120.500 -0.574 0.000 2.560 528 R HA 0.498 4.863 4.340 0.040 0.000 0.270 528 R C -0.760 175.381 176.300 -0.264 0.000 1.074 528 R CA -0.812 55.053 56.100 -0.391 0.000 1.140 528 R CB 1.097 31.134 30.300 -0.438 0.000 1.073 528 R HN 0.550 nan 8.270 nan 0.000 0.527 653 I N 1.659 122.277 120.570 0.081 0.000 2.352 653 I HA 0.168 4.362 4.170 0.040 0.000 0.290 653 I C 0.385 176.523 176.117 0.036 0.000 1.036 653 I CA 0.228 61.548 61.300 0.035 0.000 1.336 653 I CB 1.074 39.076 38.000 0.005 0.000 1.407 653 I HN -0.004 nan 8.210 nan 0.000 0.497 654 D N 3.087 123.487 120.400 0.000 0.000 2.500 654 D HA 0.088 4.752 4.640 0.040 0.000 0.218 654 D C 0.473 176.768 176.300 -0.008 0.000 1.140 654 D CA 0.441 54.444 54.000 0.006 0.000 0.830 654 D CB 0.971 41.774 40.800 0.005 0.000 1.055 654 D HN 0.605 nan 8.370 nan 0.000 0.512 655 S N -1.318 114.362 115.700 -0.034 0.000 2.611 655 S HA 0.600 5.095 4.470 0.040 0.000 0.268 655 S C 0.853 175.412 174.600 -0.068 0.000 1.156 655 S CA -0.217 57.965 58.200 -0.030 0.000 0.817 655 S CB 1.462 64.653 63.200 -0.014 0.000 1.122 655 S HN -0.108 nan 8.310 nan 0.000 0.466 656 A N 0.880 123.688 122.820 -0.020 0.000 1.908 656 A HA -0.074 4.270 4.320 0.040 0.000 0.218 656 A C 1.500 179.039 177.584 -0.076 0.000 1.181 656 A CA 2.360 54.382 52.037 -0.024 0.000 0.627 656 A CB -1.594 17.543 19.000 0.229 0.000 0.818 656 A HN 0.908 nan 8.150 nan 0.000 0.445 657 D N -0.108 120.270 120.400 -0.036 0.000 2.149 657 D HA -0.136 4.529 4.640 0.040 0.000 0.198 657 D C 1.281 177.524 176.300 -0.096 0.000 0.990 657 D CA 1.505 55.468 54.000 -0.062 0.000 0.839 657 D CB -0.117 40.654 40.800 -0.047 0.000 0.948 657 D HN 0.401 nan 8.370 nan 0.000 0.460 658 D N -0.353 119.983 120.400 -0.106 0.000 2.178 658 D HA -0.065 4.599 4.640 0.040 0.000 0.202 658 D C 2.148 178.336 176.300 -0.187 0.000 0.974 658 D CA 0.418 54.349 54.000 -0.115 0.000 0.841 658 D CB -0.114 40.633 40.800 -0.089 0.000 0.953 658 D HN 0.266 nan 8.370 nan 0.000 0.478 659 L N 0.557 121.594 121.223 -0.310 0.000 2.027 659 L HA -0.090 4.274 4.340 0.040 0.000 0.206 659 L C 2.499 179.087 176.870 -0.470 0.000 1.074 659 L CA 1.036 55.557 54.840 -0.532 0.000 0.745 659 L CB -0.405 41.073 42.059 -0.969 0.000 0.898 659 L HN -0.028 nan 8.230 nan 0.000 0.433 660 A N 1.006 123.614 122.820 -0.353 0.000 1.972 660 A HA -0.209 4.135 4.320 0.040 0.000 0.219 660 A C 2.125 179.674 177.584 -0.058 0.000 1.169 660 A CA 1.790 53.735 52.037 -0.153 0.000 0.635 660 A CB -0.442 18.525 19.000 -0.055 0.000 0.810 660 A HN 0.546 nan 8.150 nan 0.000 0.446 661 K N -0.480 119.877 120.400 -0.072 0.000 2.458 661 K HA 0.085 4.430 4.320 0.040 0.000 0.194 661 K C 0.094 176.683 176.600 -0.018 0.000 1.024 661 K CA 0.322 56.591 56.287 -0.030 0.000 1.108 661 K CB -0.084 32.397 32.500 -0.032 0.000 0.846 661 K HN 0.634 nan 8.250 nan 0.000 0.518 662 Q N -0.725 119.056 119.800 -0.033 0.000 2.553 662 Q HA 0.310 4.674 4.340 0.040 0.000 0.293 662 Q C 0.089 176.089 176.000 0.000 0.000 1.038 662 Q CA -0.775 55.023 55.803 -0.008 0.000 0.777 662 Q CB 1.514 30.239 28.738 -0.022 0.000 1.487 662 Q HN 0.039 nan 8.270 nan 0.000 0.426 663 T N -4.040 110.549 114.554 0.059 0.000 3.009 663 T HA 0.297 4.671 4.350 0.040 0.000 0.267 663 T C 0.759 175.558 174.700 0.164 0.000 0.942 663 T CA -0.036 62.162 62.100 0.163 0.000 0.883 663 T CB 0.015 69.042 68.868 0.266 0.000 1.192 663 T HN 0.491 nan 8.240 nan 0.000 0.524 664 K N 1.288 121.747 120.400 0.098 0.000 2.009 664 K HA 0.139 4.484 4.320 0.040 0.000 0.210 664 K C 0.408 177.075 176.600 0.112 0.000 1.049 664 K CA 1.005 57.350 56.287 0.097 0.000 0.929 664 K CB -0.361 32.183 32.500 0.073 0.000 0.714 664 K HN 0.424 nan 8.250 nan 0.000 0.440 665 I N 2.202 122.821 120.570 0.081 0.000 2.379 665 I HA 0.010 4.204 4.170 0.040 0.000 0.290 665 I C 0.366 176.533 176.117 0.085 0.000 1.063 665 I CA -0.296 61.052 61.300 0.080 0.000 1.351 665 I CB 0.737 38.722 38.000 -0.025 0.000 1.410 665 I HN 0.178 nan 8.210 nan 0.000 0.505 666 E N 6.830 127.129 120.200 0.166 0.000 2.390 666 E HA 0.264 4.638 4.350 0.040 0.000 0.261 666 E C -1.411 175.171 176.600 -0.031 0.000 1.076 666 E CA -0.300 56.223 56.400 0.204 0.000 0.905 666 E CB 0.793 30.712 29.700 0.366 0.000 0.984 666 E HN 0.479 nan 8.360 nan 0.000 0.427 667 Y N 0.207 120.424 120.300 -0.139 0.000 2.597 667 Y HA 0.784 5.359 4.550 0.040 0.000 0.340 667 Y C -0.199 175.572 175.900 -0.215 0.000 1.097 667 Y CA -0.510 57.271 58.100 -0.533 0.000 1.037 667 Y CB 1.351 39.507 38.460 -0.508 0.000 1.305 667 Y HN 0.604 nan 8.280 nan 0.000 0.463 668 G N 0.069 108.790 108.800 -0.131 0.000 2.500 668 G HA2 0.772 4.756 3.960 0.040 0.000 0.299 668 G HA3 0.772 4.756 3.960 0.040 0.000 0.299 668 G C -2.010 172.957 174.900 0.112 0.000 1.242 668 G CA -0.382 44.777 45.100 0.099 0.000 0.859 668 G HN 1.500 nan 8.290 nan 0.000 0.481 669 A N -1.391 121.544 122.820 0.190 0.000 2.609 669 A HA 0.738 5.082 4.320 0.040 0.000 0.291 669 A C -0.743 176.955 177.584 0.190 0.000 1.096 669 A CA -0.420 51.722 52.037 0.175 0.000 0.684 669 A CB 1.244 20.344 19.000 0.167 0.000 1.282 669 A HN 1.618 nan 8.150 nan 0.000 0.412 670 V N 2.177 122.186 119.914 0.159 0.000 2.493 670 V HA 0.067 4.211 4.120 0.040 0.000 0.292 670 V C 1.222 177.402 176.094 0.143 0.000 1.016 670 V CA 0.350 62.732 62.300 0.137 0.000 1.097 670 V CB 0.060 31.948 31.823 0.109 0.000 0.947 670 V HN 0.853 nan 8.190 nan 0.000 0.479 671 R N 4.647 125.232 120.500 0.142 0.000 2.585 671 R HA -0.009 4.355 4.340 0.040 0.000 0.275 671 R C 0.461 176.846 176.300 0.142 0.000 1.018 671 R CA 0.393 56.583 56.100 0.150 0.000 1.072 671 R CB -0.033 30.341 30.300 0.123 0.000 0.953 671 R HN 0.900 nan 8.270 nan 0.000 0.419 672 D N 0.789 121.277 120.400 0.146 0.000 3.076 672 D HA -0.143 4.521 4.640 0.040 0.000 0.218 672 D C 0.069 176.445 176.300 0.126 0.000 1.156 672 D CA 1.579 55.653 54.000 0.124 0.000 0.921 672 D CB -1.271 39.598 40.800 0.116 0.000 1.113 672 D HN 0.751 nan 8.370 nan 0.000 0.418 673 G N -0.489 108.373 108.800 0.104 0.000 2.613 673 G HA2 0.462 4.446 3.960 0.040 0.000 0.303 673 G HA3 0.462 4.446 3.960 0.040 0.000 0.303 673 G C 1.148 176.081 174.900 0.054 0.000 1.312 673 G CA 0.289 45.420 45.100 0.052 0.000 1.036 673 G HN 0.145 nan 8.290 nan 0.000 0.513 674 S N -1.283 114.428 115.700 0.018 0.000 2.399 674 S HA -0.141 4.353 4.470 0.040 0.000 0.231 674 S C 2.080 176.718 174.600 0.063 0.000 1.022 674 S CA 2.135 60.363 58.200 0.048 0.000 0.983 674 S CB -0.652 62.563 63.200 0.024 0.000 0.803 674 S HN 0.458 nan 8.310 nan 0.000 0.480 675 T N 2.420 117.004 114.554 0.051 0.000 2.708 675 T HA -0.000 4.374 4.350 0.040 0.000 0.266 675 T C 1.768 176.640 174.700 0.285 0.000 1.037 675 T CA 1.554 63.731 62.100 0.128 0.000 1.146 675 T CB -0.419 68.512 68.868 0.105 0.000 0.865 675 T HN 0.376 nan 8.240 nan 0.000 0.435 676 M N 0.958 120.689 119.600 0.218 0.000 2.117 676 M HA -0.146 4.358 4.480 0.040 0.000 0.262 676 M C 2.175 178.516 176.300 0.069 0.000 1.065 676 M CA 1.586 57.032 55.300 0.242 0.000 1.114 676 M CB -0.620 32.110 32.600 0.216 0.000 1.361 676 M HN 0.227 nan 8.290 nan 0.000 0.408 677 T N 0.517 115.085 114.554 0.024 0.000 2.788 677 T HA -0.182 4.192 4.350 0.040 0.000 0.268 677 T C 1.329 175.956 174.700 -0.121 0.000 1.044 677 T CA 1.567 63.613 62.100 -0.090 0.000 1.139 677 T CB -0.593 68.268 68.868 -0.010 0.000 0.867 677 T HN 0.498 nan 8.240 nan 0.000 0.454 678 F N 1.137 120.990 119.950 -0.162 0.000 2.091 678 F HA -0.132 4.419 4.527 0.040 0.000 0.299 678 F C 1.688 177.262 175.800 -0.377 0.000 1.103 678 F CA 1.359 59.191 58.000 -0.279 0.000 1.228 678 F CB -0.464 38.317 39.000 -0.364 0.000 0.984 678 F HN 0.115 nan 8.300 nan 0.000 0.477 679 F N 0.674 120.568 119.950 -0.092 0.000 2.146 679 F HA -0.091 4.461 4.527 0.041 0.000 0.298 679 F C 2.531 177.997 175.800 -0.557 0.000 1.096 679 F CA 1.713 59.624 58.000 -0.148 0.000 1.275 679 F CB -0.769 38.351 39.000 0.201 0.000 1.008 679 F HN -0.138 nan 8.300 nan 0.000 0.480 680 K N 0.364 120.183 120.400 -0.969 0.000 2.103 680 K HA -0.185 4.159 4.320 0.040 0.000 0.207 680 K C 1.569 177.747 176.600 -0.703 0.000 1.048 680 K CA 1.302 56.631 56.287 -1.596 0.000 0.930 680 K CB 0.082 31.794 32.500 -1.313 0.000 0.716 680 K HN 0.014 nan 8.250 nan 0.000 0.444 681 K N 0.360 120.467 120.400 -0.489 0.000 2.367 681 K HA 0.089 4.433 4.320 0.040 0.000 0.194 681 K C 0.567 176.968 176.600 -0.331 0.000 1.027 681 K CA 0.033 56.122 56.287 -0.330 0.000 1.075 681 K CB 0.659 33.003 32.500 -0.260 0.000 0.845 681 K HN -0.013 nan 8.250 nan 0.000 0.529 682 S N 1.397 116.843 115.700 -0.423 0.000 2.572 682 S HA 0.070 4.564 4.470 0.040 0.000 0.279 682 S C 0.829 175.329 174.600 -0.167 0.000 1.341 682 S CA 0.040 58.008 58.200 -0.387 0.000 1.043 682 S CB 0.483 63.437 63.200 -0.410 0.000 0.887 682 S HN 0.018 nan 8.310 nan 0.000 0.516 683 K N 2.931 123.250 120.400 -0.136 0.000 2.414 683 K HA 0.267 4.611 4.320 0.040 0.000 0.204 683 K C -0.364 176.201 176.600 -0.059 0.000 1.026 683 K CA -0.165 56.078 56.287 -0.073 0.000 1.108 683 K CB 0.249 32.705 32.500 -0.074 0.000 0.855 683 K HN 0.499 nan 8.250 nan 0.000 0.517 684 I N 1.464 121.996 120.570 -0.065 0.000 2.416 684 I HA 0.012 4.206 4.170 0.040 0.000 0.288 684 I C 2.049 178.099 176.117 -0.113 0.000 1.051 684 I CA 0.207 61.439 61.300 -0.114 0.000 1.375 684 I CB 1.299 39.181 38.000 -0.197 0.000 1.407 684 I HN 0.047 nan 8.210 nan 0.000 0.516 685 S N 4.756 120.390 115.700 -0.110 0.000 2.369 685 S HA -0.239 4.256 4.470 0.040 0.000 0.225 685 S C 1.839 176.408 174.600 -0.052 0.000 1.043 685 S CA 2.694 60.857 58.200 -0.061 0.000 1.074 685 S CB -0.029 63.134 63.200 -0.062 0.000 0.962 685 S HN 0.801 nan 8.310 nan 0.000 0.433 686 T N 0.697 115.151 114.554 -0.166 0.000 2.665 686 T HA -0.130 4.244 4.350 0.040 0.000 0.268 686 T C 1.508 176.267 174.700 0.098 0.000 1.035 686 T CA 2.024 64.050 62.100 -0.123 0.000 1.151 686 T CB -0.644 68.052 68.868 -0.286 0.000 0.862 686 T HN 0.688 nan 8.240 nan 0.000 0.438 687 Y N 1.147 121.550 120.300 0.172 0.000 2.314 687 Y HA 0.007 4.581 4.550 0.041 0.000 0.293 687 Y C 2.715 178.822 175.900 0.344 0.000 1.129 687 Y CA 0.250 58.538 58.100 0.312 0.000 1.201 687 Y CB -0.179 38.344 38.460 0.105 0.000 0.999 687 Y HN 0.282 nan 8.280 nan 0.000 0.541 688 E N 0.942 121.333 120.200 0.317 0.000 2.058 688 E HA -0.246 4.128 4.350 0.040 0.000 0.194 688 E C 2.027 178.816 176.600 0.314 0.000 0.997 688 E CA 1.183 57.757 56.400 0.291 0.000 0.801 688 E CB -0.137 29.657 29.700 0.157 0.000 0.746 688 E HN 0.367 nan 8.360 nan 0.000 0.450 689 K N 0.576 121.122 120.400 0.243 0.000 2.057 689 K HA -0.135 4.209 4.320 0.040 0.000 0.207 689 K C 2.175 178.962 176.600 0.312 0.000 1.049 689 K CA 1.218 57.638 56.287 0.221 0.000 0.931 689 K CB 0.017 32.607 32.500 0.150 0.000 0.714 689 K HN 0.060 nan 8.250 nan 0.000 0.440 690 M N -0.520 119.318 119.600 0.397 0.000 2.132 690 M HA -0.196 4.308 4.480 0.040 0.000 0.263 690 M C 2.065 178.655 176.300 0.484 0.000 1.065 690 M CA 1.505 57.098 55.300 0.488 0.000 1.122 690 M CB -0.440 32.422 32.600 0.436 0.000 1.365 690 M HN 0.415 nan 8.290 nan 0.000 0.411 691 W N 1.279 122.769 121.300 0.316 0.000 2.358 691 W HA -0.221 4.464 4.660 0.042 0.000 0.303 691 W C 2.260 178.877 176.519 0.164 0.000 1.208 691 W CA 1.555 59.042 57.345 0.236 0.000 1.274 691 W CB -0.153 29.456 29.460 0.248 0.000 1.138 691 W HN 0.243 nan 8.180 nan 0.000 0.515 692 A N 0.630 123.489 122.820 0.065 0.000 1.892 692 A HA -0.301 4.043 4.320 0.040 0.000 0.218 692 A C 1.878 179.384 177.584 -0.131 0.000 1.188 692 A CA 1.934 53.921 52.037 -0.083 0.000 0.631 692 A CB -1.667 17.371 19.000 0.062 0.000 0.822 692 A HN 0.488 nan 8.150 nan 0.000 0.447 693 F N 1.102 120.972 119.950 -0.133 0.000 2.075 693 F HA -0.220 4.331 4.527 0.040 0.000 0.297 693 F C 2.483 178.085 175.800 -0.331 0.000 1.113 693 F CA 2.380 60.256 58.000 -0.206 0.000 1.218 693 F CB -0.249 38.639 39.000 -0.187 0.000 0.984 693 F HN 0.355 nan 8.300 nan 0.000 0.472 694 M N -1.649 117.892 119.600 -0.098 0.000 2.419 694 M HA 0.007 4.512 4.480 0.040 0.000 0.264 694 M C 2.079 178.110 176.300 -0.449 0.000 1.082 694 M CA 1.754 56.922 55.300 -0.219 0.000 1.119 694 M CB -0.571 32.018 32.600 -0.019 0.000 1.398 694 M HN 0.166 nan 8.290 nan 0.000 0.453 695 S N 1.096 116.345 115.700 -0.750 0.000 2.388 695 S HA -0.078 4.417 4.470 0.040 0.000 0.223 695 S C 2.116 176.429 174.600 -0.478 0.000 1.034 695 S CA 1.420 59.112 58.200 -0.848 0.000 0.963 695 S CB -0.275 62.099 63.200 -1.376 0.000 0.827 695 S HN 0.780 nan 8.310 nan 0.000 0.481 696 S N 1.011 116.451 115.700 -0.432 0.000 2.406 696 S HA 0.117 4.611 4.470 0.040 0.000 0.228 696 S C 1.550 175.953 174.600 -0.328 0.000 1.020 696 S CA 0.307 58.313 58.200 -0.323 0.000 0.965 696 S CB -0.329 62.698 63.200 -0.287 0.000 0.798 696 S HN 0.403 nan 8.310 nan 0.000 0.488 697 R N 1.295 121.535 120.500 -0.434 0.000 2.515 697 R HA 0.162 4.527 4.340 0.040 0.000 0.294 697 R C 1.668 177.805 176.300 -0.271 0.000 1.021 697 R CA 0.438 56.295 56.100 -0.404 0.000 1.081 697 R CB 0.006 29.906 30.300 -0.666 0.000 1.263 697 R HN 0.738 nan 8.270 nan 0.000 0.557 698 Q N 0.366 120.027 119.800 -0.233 0.000 2.197 698 Q HA -0.223 4.142 4.340 0.040 0.000 0.207 698 Q C 1.552 177.500 176.000 -0.086 0.000 0.984 698 Q CA 1.659 57.372 55.803 -0.151 0.000 0.869 698 Q CB -0.285 28.370 28.738 -0.140 0.000 0.906 698 Q HN 0.292 nan 8.270 nan 0.000 0.426 699 Q N -0.029 119.717 119.800 -0.089 0.000 2.170 699 Q HA -0.122 4.242 4.340 0.040 0.000 0.203 699 Q C 1.705 177.674 176.000 -0.052 0.000 0.976 699 Q CA 2.017 57.784 55.803 -0.059 0.000 0.858 699 Q CB 0.049 28.751 28.738 -0.060 0.000 0.907 699 Q HN 0.823 nan 8.270 nan 0.000 0.433 700 T N -3.812 110.703 114.554 -0.064 0.000 3.018 700 T HA 0.300 4.674 4.350 0.040 0.000 0.246 700 T C 1.817 176.506 174.700 -0.017 0.000 1.026 700 T CA 0.361 62.429 62.100 -0.052 0.000 1.081 700 T CB 0.132 68.970 68.868 -0.049 0.000 0.970 700 T HN 0.161 nan 8.240 nan 0.000 0.475 701 A N 1.404 124.229 122.820 0.008 0.000 1.935 701 A HA 0.471 4.816 4.320 0.040 0.000 0.214 701 A C 1.081 178.776 177.584 0.185 0.000 1.178 701 A CA 0.239 52.365 52.037 0.148 0.000 0.640 701 A CB -0.507 18.502 19.000 0.015 0.000 0.825 701 A HN 0.524 nan 8.150 nan 0.000 0.447 702 L N 1.328 122.600 121.223 0.081 0.000 2.292 702 L HA 0.459 4.824 4.340 0.040 0.000 0.284 702 L C -0.115 176.801 176.870 0.077 0.000 1.065 702 L CA -0.810 54.096 54.840 0.110 0.000 0.806 702 L CB 1.498 43.614 42.059 0.096 0.000 1.175 702 L HN 0.257 nan 8.230 nan 0.000 0.431 703 V N 0.816 120.788 119.914 0.097 0.000 3.019 703 V HA 0.520 4.664 4.120 0.040 0.000 0.317 703 V C 0.763 176.901 176.094 0.073 0.000 1.094 703 V CA -0.825 61.508 62.300 0.054 0.000 1.000 703 V CB 2.038 33.880 31.823 0.031 0.000 1.060 703 V HN 0.652 nan 8.190 nan 0.000 0.443 704 R N 1.484 122.018 120.500 0.056 0.000 2.073 704 R HA 0.170 4.534 4.340 0.040 0.000 0.229 704 R C 0.438 176.793 176.300 0.092 0.000 1.120 704 R CA 1.833 57.975 56.100 0.069 0.000 0.967 704 R CB -0.261 30.070 30.300 0.052 0.000 0.862 704 R HN 1.072 nan 8.270 nan 0.000 0.436 705 N N -3.886 114.869 118.700 0.091 0.000 3.106 705 N HA 0.166 4.930 4.740 0.040 0.000 0.253 705 N C -0.101 175.474 175.510 0.108 0.000 1.506 705 N CA -0.428 52.689 53.050 0.112 0.000 0.876 705 N CB 0.471 39.020 38.487 0.104 0.000 1.452 705 N HN -0.274 nan 8.380 nan 0.000 0.542 706 S N -0.489 115.283 115.700 0.120 0.000 2.359 706 S HA -0.155 4.340 4.470 0.040 0.000 0.224 706 S C 0.708 175.373 174.600 0.107 0.000 1.035 706 S CA 1.621 59.892 58.200 0.119 0.000 1.018 706 S CB -0.571 62.702 63.200 0.122 0.000 0.876 706 S HN 0.630 nan 8.310 nan 0.000 0.448 707 D N 0.791 121.246 120.400 0.092 0.000 2.117 707 D HA -0.110 4.554 4.640 0.040 0.000 0.197 707 D C 1.983 178.321 176.300 0.064 0.000 0.987 707 D CA 0.946 54.994 54.000 0.080 0.000 0.829 707 D CB -0.351 40.491 40.800 0.071 0.000 0.961 707 D HN 0.555 nan 8.370 nan 0.000 0.460 708 E N 0.121 120.354 120.200 0.054 0.000 2.077 708 E HA -0.122 4.253 4.350 0.040 0.000 0.193 708 E C 2.118 178.723 176.600 0.009 0.000 0.989 708 E CA 1.224 57.639 56.400 0.025 0.000 0.800 708 E CB -0.213 29.500 29.700 0.020 0.000 0.746 708 E HN 0.253 nan 8.360 nan 0.000 0.452 709 G N 1.144 109.978 108.800 0.057 0.000 2.418 709 G HA2 -0.237 3.747 3.960 0.040 0.000 0.217 709 G HA3 -0.237 3.747 3.960 0.040 0.000 0.217 709 G C 1.574 176.555 174.900 0.134 0.000 1.158 709 G CA 0.916 46.079 45.100 0.105 0.000 0.771 709 G HN 0.250 nan 8.290 nan 0.000 0.545 710 I N 0.256 120.899 120.570 0.122 0.000 2.226 710 I HA -0.178 4.016 4.170 0.040 0.000 0.245 710 I C 2.966 179.137 176.117 0.090 0.000 1.100 710 I CA 0.882 62.255 61.300 0.122 0.000 1.374 710 I CB -0.158 37.910 38.000 0.112 0.000 1.057 710 I HN 0.094 nan 8.210 nan 0.000 0.413 711 Q N 0.523 120.355 119.800 0.054 0.000 2.135 711 Q HA -0.169 4.195 4.340 0.040 0.000 0.204 711 Q C 2.343 178.348 176.000 0.009 0.000 0.981 711 Q CA 1.331 57.151 55.803 0.029 0.000 0.856 711 Q CB -0.397 28.349 28.738 0.013 0.000 0.902 711 Q HN 0.416 nan 8.270 nan 0.000 0.425 712 R N -0.047 120.429 120.500 -0.040 0.000 2.075 712 R HA -0.046 4.318 4.340 0.040 0.000 0.232 712 R C 2.347 178.698 176.300 0.084 0.000 1.126 712 R CA 0.727 56.754 56.100 -0.121 0.000 0.963 712 R CB -0.932 29.024 30.300 -0.573 0.000 0.858 712 R HN 0.157 nan 8.270 nan 0.000 0.435 713 V N 1.570 121.616 119.914 0.219 0.000 2.407 713 V HA -0.209 3.935 4.120 0.040 0.000 0.248 713 V C 2.459 178.644 176.094 0.150 0.000 1.055 713 V CA 1.486 63.957 62.300 0.285 0.000 1.049 713 V CB -0.442 31.544 31.823 0.272 0.000 0.662 713 V HN 0.207 nan 8.190 nan 0.000 0.455 714 L N 0.344 121.625 121.223 0.097 0.000 2.109 714 L HA -0.094 4.270 4.340 0.040 0.000 0.207 714 L C 2.543 179.440 176.870 0.045 0.000 1.086 714 L CA 2.002 56.876 54.840 0.056 0.000 0.760 714 L CB -0.690 41.395 42.059 0.044 0.000 0.910 714 L HN 0.585 nan 8.230 nan 0.000 0.437 715 T N -5.349 109.232 114.554 0.045 0.000 3.014 715 T HA 0.088 4.462 4.350 0.040 0.000 0.250 715 T C 0.750 175.476 174.700 0.043 0.000 1.060 715 T CA 0.365 62.484 62.100 0.032 0.000 1.040 715 T CB 0.003 68.881 68.868 0.015 0.000 0.971 715 T HN 0.325 nan 8.240 nan 0.000 0.497 716 T N -1.151 113.447 114.554 0.073 0.000 2.838 716 T HA 0.495 4.869 4.350 0.040 0.000 0.292 716 T C -1.516 173.290 174.700 0.176 0.000 1.113 716 T CA -0.748 61.413 62.100 0.102 0.000 1.008 716 T CB 1.715 70.633 68.868 0.084 0.000 1.259 716 T HN -0.129 nan 8.240 nan 0.000 0.520 717 D N 0.939 121.456 120.400 0.196 0.000 2.470 717 D HA 0.296 4.961 4.640 0.040 0.000 0.226 717 D C -1.428 175.097 176.300 0.374 0.000 1.196 717 D CA 0.148 54.310 54.000 0.271 0.000 0.979 717 D CB -0.820 40.106 40.800 0.210 0.000 1.059 717 D HN 0.525 nan 8.370 nan 0.000 0.515 718 Y N 1.403 121.874 120.300 0.283 0.000 2.513 718 Y HA 0.558 5.132 4.550 0.040 0.000 0.340 718 Y C -1.525 174.548 175.900 0.288 0.000 1.055 718 Y CA -1.062 57.169 58.100 0.218 0.000 1.020 718 Y CB 1.599 40.150 38.460 0.152 0.000 1.301 718 Y HN 0.252 nan 8.280 nan 0.000 0.453 719 A N 5.515 128.093 122.820 -0.402 0.000 2.331 719 A HA 0.677 5.022 4.320 0.040 0.000 0.320 719 A C -2.185 175.097 177.584 -0.503 0.000 1.138 719 A CA -0.668 51.190 52.037 -0.298 0.000 0.790 719 A CB 1.144 19.831 19.000 -0.521 0.000 1.206 719 A HN 0.723 nan 8.150 nan 0.000 0.470 720 L N 3.512 124.670 121.223 -0.109 0.000 2.272 720 L HA 0.448 4.812 4.340 0.040 0.000 0.289 720 L C -0.787 176.091 176.870 0.014 0.000 1.032 720 L CA -0.509 54.341 54.840 0.017 0.000 0.810 720 L CB 1.001 43.208 42.059 0.248 0.000 1.205 720 L HN 0.561 nan 8.230 nan 0.000 0.422 721 L N 6.571 127.793 121.223 -0.002 0.000 2.361 721 L HA 0.343 4.707 4.340 0.040 0.000 0.278 721 L C -0.042 176.876 176.870 0.081 0.000 1.113 721 L CA 0.610 55.468 54.840 0.030 0.000 0.849 721 L CB 0.490 42.553 42.059 0.006 0.000 1.155 721 L HN 0.829 nan 8.230 nan 0.000 0.452 722 M N 2.545 122.186 119.600 0.069 0.000 2.520 722 M HA 0.333 4.837 4.480 0.040 0.000 0.280 722 M C -0.866 175.464 176.300 0.051 0.000 1.232 722 M CA -0.655 54.692 55.300 0.078 0.000 0.892 722 M CB 2.828 35.492 32.600 0.107 0.000 1.728 722 M HN 0.514 nan 8.290 nan 0.000 0.475 723 E N 0.970 121.206 120.200 0.060 0.000 2.360 723 E HA 0.092 4.466 4.350 0.040 0.000 0.269 723 E C 0.851 177.503 176.600 0.088 0.000 1.022 723 E CA 0.211 56.636 56.400 0.042 0.000 0.887 723 E CB 0.937 30.684 29.700 0.078 0.000 0.990 723 E HN 0.752 nan 8.360 nan 0.000 0.426 724 S N 1.774 117.494 115.700 0.034 0.000 2.400 724 S HA -0.257 4.238 4.470 0.040 0.000 0.232 724 S C 1.942 176.630 174.600 0.147 0.000 1.025 724 S CA 1.813 60.048 58.200 0.060 0.000 0.993 724 S CB -0.803 62.394 63.200 -0.006 0.000 0.808 724 S HN 0.719 nan 8.310 nan 0.000 0.478 725 T N 0.690 115.355 114.554 0.186 0.000 2.652 725 T HA -0.120 4.254 4.350 0.040 0.000 0.267 725 T C 2.031 177.089 174.700 0.597 0.000 1.039 725 T CA 1.757 64.078 62.100 0.369 0.000 1.153 725 T CB -1.171 67.982 68.868 0.475 0.000 0.863 725 T HN 0.433 nan 8.240 nan 0.000 0.428 726 S N 1.559 117.533 115.700 0.457 0.000 2.368 726 S HA 0.075 4.570 4.470 0.040 0.000 0.225 726 S C 2.065 176.860 174.600 0.326 0.000 1.030 726 S CA 1.143 59.567 58.200 0.374 0.000 0.999 726 S CB -0.561 62.803 63.200 0.273 0.000 0.844 726 S HN 0.480 nan 8.310 nan 0.000 0.459 727 I N 1.515 122.238 120.570 0.256 0.000 2.163 727 I HA -0.233 3.962 4.170 0.040 0.000 0.243 727 I C 2.716 178.967 176.117 0.224 0.000 1.085 727 I CA 1.447 62.867 61.300 0.200 0.000 1.347 727 I CB -0.386 37.699 38.000 0.142 0.000 1.044 727 I HN 0.374 nan 8.210 nan 0.000 0.408 728 E N 0.406 120.777 120.200 0.285 0.000 2.118 728 E HA -0.299 4.075 4.350 0.040 0.000 0.195 728 E C 2.259 179.070 176.600 0.353 0.000 0.992 728 E CA 1.438 58.022 56.400 0.307 0.000 0.804 728 E CB -0.187 29.714 29.700 0.335 0.000 0.741 728 E HN 0.481 nan 8.360 nan 0.000 0.458 729 Y N 0.537 120.998 120.300 0.269 0.000 2.128 729 Y HA -0.246 4.328 4.550 0.041 0.000 0.284 729 Y C 2.076 177.981 175.900 0.008 0.000 1.154 729 Y CA 1.664 59.752 58.100 -0.019 0.000 1.149 729 Y CB -0.315 37.973 38.460 -0.286 0.000 0.976 729 Y HN -0.086 nan 8.280 nan 0.000 0.505 730 V N -0.217 119.766 119.914 0.114 0.000 2.307 730 V HA -0.302 3.842 4.120 0.040 0.000 0.245 730 V C 2.513 178.603 176.094 -0.006 0.000 1.045 730 V CA 2.459 64.782 62.300 0.039 0.000 1.024 730 V CB -1.322 30.576 31.823 0.124 0.000 0.651 730 V HN 0.679 nan 8.190 nan 0.000 0.449 731 T N -2.064 112.516 114.554 0.043 0.000 2.915 731 T HA -0.229 4.145 4.350 0.040 0.000 0.269 731 T C 1.705 176.405 174.700 0.000 0.000 1.071 731 T CA 1.280 63.398 62.100 0.031 0.000 1.132 731 T CB -0.359 68.544 68.868 0.058 0.000 0.878 731 T HN 0.520 nan 8.240 nan 0.000 0.479 732 Q N 0.467 120.256 119.800 -0.018 0.000 2.291 732 Q HA 0.074 4.438 4.340 0.040 0.000 0.205 732 Q C 2.209 178.150 176.000 -0.097 0.000 0.970 732 Q CA 0.947 56.722 55.803 -0.047 0.000 0.876 732 Q CB -0.024 28.687 28.738 -0.045 0.000 0.935 732 Q HN 0.546 nan 8.270 nan 0.000 0.455 733 R N -0.662 119.757 120.500 -0.135 0.000 2.373 733 R HA 0.141 4.505 4.340 0.040 0.000 0.221 733 R C 0.027 176.284 176.300 -0.071 0.000 0.893 733 R CA -0.036 55.982 56.100 -0.137 0.000 1.049 733 R CB 0.704 30.864 30.300 -0.232 0.000 1.119 733 R HN -0.048 nan 8.270 nan 0.000 0.535 734 N N 0.465 119.138 118.700 -0.045 0.000 2.558 734 N HA 0.022 4.787 4.740 0.040 0.000 0.285 734 N C 0.276 175.778 175.510 -0.014 0.000 1.112 734 N CA -0.468 52.569 53.050 -0.022 0.000 0.857 734 N CB 1.299 39.781 38.487 -0.009 0.000 1.376 734 N HN 0.149 nan 8.380 nan 0.000 0.526 735 C N 1.852 121.144 119.300 -0.014 0.000 2.511 735 C HA 0.249 4.733 4.460 0.040 0.000 0.277 735 C C 1.283 176.266 174.990 -0.011 0.000 1.451 735 C CA -0.426 58.586 59.018 -0.010 0.000 1.735 735 C CB -0.912 26.822 27.740 -0.010 0.000 1.704 735 C HN 0.556 nan 8.230 nan 0.000 0.571 736 N N 0.570 119.261 118.700 -0.015 0.000 2.422 736 N HA 0.140 4.905 4.740 0.040 0.000 0.181 736 N C -0.037 175.454 175.510 -0.031 0.000 1.080 736 N CA 0.511 53.545 53.050 -0.026 0.000 0.893 736 N CB 0.221 38.690 38.487 -0.031 0.000 0.973 736 N HN 0.407 nan 8.380 nan 0.000 0.456 737 L N -0.096 121.120 121.223 -0.011 0.000 2.334 737 L HA 0.477 4.842 4.340 0.040 0.000 0.272 737 L C 0.462 177.344 176.870 0.021 0.000 1.020 737 L CA -0.179 54.663 54.840 0.003 0.000 0.812 737 L CB 1.722 43.798 42.059 0.028 0.000 1.264 737 L HN -0.213 nan 8.230 nan 0.000 0.439 738 T N 0.765 115.344 114.554 0.040 0.000 2.853 738 T HA 0.288 4.662 4.350 0.040 0.000 0.311 738 T C -1.158 173.588 174.700 0.075 0.000 1.307 738 T CA -0.552 61.578 62.100 0.051 0.000 1.019 738 T CB 1.336 70.227 68.868 0.039 0.000 1.264 738 T HN 0.599 nan 8.240 nan 0.000 0.497 739 Q N 2.870 122.711 119.800 0.068 0.000 2.332 739 Q HA 0.366 4.731 4.340 0.040 0.000 0.263 739 Q C -0.636 175.400 176.000 0.060 0.000 0.979 739 Q CA -0.373 55.469 55.803 0.065 0.000 0.885 739 Q CB 0.404 29.174 28.738 0.053 0.000 1.218 739 Q HN 0.492 nan 8.270 nan 0.000 0.405 740 I N 4.328 124.934 120.570 0.059 0.000 2.321 740 I HA 0.392 4.586 4.170 0.040 0.000 0.291 740 I C 0.952 177.080 176.117 0.020 0.000 0.998 740 I CA 0.638 61.967 61.300 0.048 0.000 1.227 740 I CB 0.027 38.058 38.000 0.051 0.000 1.368 740 I HN 0.977 nan 8.210 nan 0.000 0.466 741 G N 5.135 113.945 108.800 0.017 0.000 2.645 741 G HA2 -0.075 3.910 3.960 0.040 0.000 0.239 741 G HA3 -0.075 3.910 3.960 0.040 0.000 0.239 741 G C 0.089 174.993 174.900 0.006 0.000 1.331 741 G CA -0.277 44.828 45.100 0.009 0.000 0.890 741 G HN 0.975 nan 8.290 nan 0.000 0.572 742 G N -1.577 107.224 108.800 0.002 0.000 2.702 742 G HA2 0.659 4.644 3.960 0.040 0.000 0.254 742 G HA3 0.659 4.644 3.960 0.040 0.000 0.254 742 G C 0.054 174.938 174.900 -0.026 0.000 1.380 742 G CA -0.787 44.308 45.100 -0.009 0.000 1.042 742 G HN 0.983 nan 8.290 nan 0.000 0.557 743 L N 0.803 121.999 121.223 -0.044 0.000 2.313 743 L HA 0.273 4.638 4.340 0.040 0.000 0.282 743 L C 1.150 177.960 176.870 -0.100 0.000 1.092 743 L CA -0.279 54.510 54.840 -0.084 0.000 0.831 743 L CB 1.454 43.456 42.059 -0.094 0.000 1.159 743 L HN 0.435 nan 8.230 nan 0.000 0.442 744 I N 1.464 121.932 120.570 -0.170 0.000 2.761 744 I HA -0.103 4.091 4.170 0.040 0.000 0.261 744 I C 0.500 176.435 176.117 -0.304 0.000 1.198 744 I CA 0.806 61.971 61.300 -0.225 0.000 1.482 744 I CB -0.006 37.745 38.000 -0.415 0.000 1.100 744 I HN 0.777 nan 8.210 nan 0.000 0.445 745 D N -1.276 118.913 120.400 -0.351 0.000 2.759 745 D HA 0.264 4.929 4.640 0.040 0.000 0.321 745 D C -0.838 175.332 176.300 -0.217 0.000 1.267 745 D CA -0.616 53.213 54.000 -0.285 0.000 0.933 745 D CB 1.635 42.175 40.800 -0.433 0.000 1.431 745 D HN -0.221 nan 8.370 nan 0.000 0.504 746 S N -0.891 114.704 115.700 -0.175 0.000 2.736 746 S HA 0.621 5.115 4.470 0.040 0.000 0.285 746 S C -0.970 173.525 174.600 -0.174 0.000 1.163 746 S CA -0.683 57.420 58.200 -0.163 0.000 1.025 746 S CB 0.171 63.300 63.200 -0.118 0.000 1.030 746 S HN 0.692 nan 8.310 nan 0.000 0.486 747 K N 2.521 122.787 120.400 -0.224 0.000 2.308 747 K HA 0.834 5.178 4.320 0.040 0.000 0.268 747 K C -0.282 176.120 176.600 -0.329 0.000 0.992 747 K CA -1.188 54.949 56.287 -0.249 0.000 0.836 747 K CB 0.716 33.068 32.500 -0.248 0.000 1.507 747 K HN 0.629 nan 8.250 nan 0.000 0.394 748 G N -0.210 108.361 108.800 -0.381 0.000 2.690 748 G HA2 0.571 4.555 3.960 0.040 0.000 0.291 748 G HA3 0.571 4.555 3.960 0.040 0.000 0.291 748 G C -1.932 172.653 174.900 -0.525 0.000 1.403 748 G CA -0.841 43.976 45.100 -0.471 0.000 0.864 748 G HN 0.394 nan 8.290 nan 0.000 0.480 749 Y N -0.301 119.701 120.300 -0.496 0.000 2.323 749 Y HA 0.597 5.169 4.550 0.037 0.000 0.331 749 Y C 0.979 176.442 175.900 -0.727 0.000 1.092 749 Y CA -0.425 57.316 58.100 -0.599 0.000 1.150 749 Y CB 2.301 40.303 38.460 -0.763 0.000 1.200 749 Y HN 0.703 nan 8.280 nan 0.000 0.472 750 G N 1.047 109.801 108.800 -0.077 0.000 2.605 750 G HA2 0.515 4.499 3.960 0.040 0.000 0.296 750 G HA3 0.515 4.499 3.960 0.040 0.000 0.296 750 G C -1.541 173.682 174.900 0.539 0.000 1.304 750 G CA -0.835 44.393 45.100 0.213 0.000 0.941 750 G HN 0.434 nan 8.290 nan 0.000 0.475 751 V N 0.617 120.839 119.914 0.513 0.000 2.521 751 V HA 0.482 4.626 4.120 0.040 0.000 0.286 751 V C 1.238 177.429 176.094 0.163 0.000 1.034 751 V CA 0.321 62.808 62.300 0.311 0.000 1.045 751 V CB 0.957 32.893 31.823 0.189 0.000 0.974 751 V HN 0.895 nan 8.190 nan 0.000 0.480 752 G N 3.451 112.248 108.800 -0.006 0.000 2.400 752 G HA2 0.643 4.628 3.960 0.040 0.000 0.301 752 G HA3 0.643 4.628 3.960 0.040 0.000 0.301 752 G C -0.117 174.647 174.900 -0.226 0.000 1.154 752 G CA 0.062 44.973 45.100 -0.316 0.000 0.852 752 G HN 0.873 nan 8.290 nan 0.000 0.511 753 T N -0.489 113.902 114.554 -0.271 0.000 2.883 753 T HA 0.716 5.091 4.350 0.040 0.000 0.296 753 T C -3.136 171.428 174.700 -0.227 0.000 1.117 753 T CA -1.908 60.074 62.100 -0.196 0.000 1.006 753 T CB 2.367 71.158 68.868 -0.128 0.000 1.191 753 T HN 0.248 nan 8.240 nan 0.000 0.508 754 P HA 0.260 nan 4.420 nan 0.000 0.269 754 P C 0.180 177.402 177.300 -0.130 0.000 1.209 754 P CA -0.549 62.459 63.100 -0.153 0.000 0.776 754 P CB -0.080 31.483 31.700 -0.229 0.000 0.876 755 I N -1.378 119.138 120.570 -0.089 0.000 2.845 755 I HA 0.266 4.461 4.170 0.040 0.000 0.296 755 I C 1.422 177.502 176.117 -0.062 0.000 1.216 755 I CA 0.466 61.718 61.300 -0.081 0.000 1.438 755 I CB -1.011 36.950 38.000 -0.066 0.000 1.342 755 I HN 0.696 nan 8.210 nan 0.000 0.577 756 G N 3.268 112.024 108.800 -0.073 0.000 2.179 756 G HA2 -0.311 3.674 3.960 0.040 0.000 0.260 756 G HA3 -0.311 3.674 3.960 0.040 0.000 0.260 756 G C 0.449 175.279 174.900 -0.116 0.000 0.977 756 G CA 0.269 45.325 45.100 -0.073 0.000 0.641 756 G HN 1.101 nan 8.290 nan 0.000 0.533 757 S N 1.484 117.091 115.700 -0.155 0.000 2.537 757 S HA 0.409 4.904 4.470 0.040 0.000 0.286 757 S C 0.203 174.662 174.600 -0.236 0.000 1.299 757 S CA -0.072 57.978 58.200 -0.251 0.000 1.067 757 S CB 1.123 64.178 63.200 -0.242 0.000 0.864 757 S HN 0.255 nan 8.310 nan 0.000 0.494 758 P HA -0.037 nan 4.420 nan 0.000 0.233 758 P C 0.573 177.812 177.300 -0.102 0.000 1.167 758 P CA 1.012 63.978 63.100 -0.223 0.000 0.770 758 P CB -0.115 31.432 31.700 -0.254 0.000 0.837 759 Y N -0.371 119.877 120.300 -0.087 0.000 2.439 759 Y HA -0.009 4.561 4.550 0.033 0.000 0.292 759 Y C 2.951 178.809 175.900 -0.069 0.000 1.130 759 Y CA -0.286 57.755 58.100 -0.099 0.000 1.254 759 Y CB -0.372 37.983 38.460 -0.175 0.000 1.000 759 Y HN -0.142 nan 8.280 nan 0.000 0.554 760 R N 1.290 121.825 120.500 0.058 0.000 2.070 760 R HA -0.180 4.184 4.340 0.040 0.000 0.233 760 R C 1.141 177.477 176.300 0.059 0.000 1.137 760 R CA 2.106 58.231 56.100 0.041 0.000 0.945 760 R CB -0.496 29.806 30.300 0.002 0.000 0.845 760 R HN 0.315 nan 8.270 nan 0.000 0.430 761 D N 0.525 120.954 120.400 0.048 0.000 2.144 761 D HA -0.106 4.559 4.640 0.040 0.000 0.200 761 D C 1.905 178.244 176.300 0.066 0.000 0.978 761 D CA 1.085 55.116 54.000 0.052 0.000 0.833 761 D CB -0.032 40.790 40.800 0.036 0.000 0.961 761 D HN 0.310 nan 8.370 nan 0.000 0.470 762 K N 0.335 120.783 120.400 0.080 0.000 2.057 762 K HA -0.064 4.281 4.320 0.040 0.000 0.207 762 K C 2.112 178.766 176.600 0.090 0.000 1.049 762 K CA 0.545 56.886 56.287 0.089 0.000 0.931 762 K CB 0.139 32.707 32.500 0.114 0.000 0.714 762 K HN 0.122 nan 8.250 nan 0.000 0.440 763 I N 1.306 121.930 120.570 0.090 0.000 2.226 763 I HA -0.229 3.965 4.170 0.040 0.000 0.245 763 I C 2.128 178.306 176.117 0.101 0.000 1.100 763 I CA 1.534 62.890 61.300 0.092 0.000 1.374 763 I CB -1.303 36.744 38.000 0.078 0.000 1.057 763 I HN 0.200 nan 8.210 nan 0.000 0.413 764 T N 1.706 116.319 114.554 0.098 0.000 2.665 764 T HA -0.175 4.199 4.350 0.040 0.000 0.268 764 T C 2.044 176.795 174.700 0.085 0.000 1.035 764 T CA 1.507 63.666 62.100 0.097 0.000 1.151 764 T CB -0.301 68.616 68.868 0.082 0.000 0.862 764 T HN 0.234 nan 8.240 nan 0.000 0.438 765 I N 1.094 121.708 120.570 0.073 0.000 2.226 765 I HA -0.194 4.000 4.170 0.040 0.000 0.245 765 I C 2.857 179.013 176.117 0.065 0.000 1.100 765 I CA 1.139 62.477 61.300 0.063 0.000 1.374 765 I CB -0.447 37.587 38.000 0.057 0.000 1.057 765 I HN 0.201 nan 8.210 nan 0.000 0.413 766 A N 0.957 123.821 122.820 0.072 0.000 1.898 766 A HA -0.155 4.189 4.320 0.040 0.000 0.216 766 A C 2.296 179.922 177.584 0.070 0.000 1.181 766 A CA 1.397 53.474 52.037 0.067 0.000 0.620 766 A CB -0.784 18.261 19.000 0.074 0.000 0.819 766 A HN 0.365 nan 8.150 nan 0.000 0.442 767 I N -0.265 120.360 120.570 0.091 0.000 2.208 767 I HA -0.279 3.915 4.170 0.040 0.000 0.245 767 I C 2.349 178.527 176.117 0.102 0.000 1.097 767 I CA 1.162 62.532 61.300 0.116 0.000 1.363 767 I CB -0.321 37.782 38.000 0.172 0.000 1.051 767 I HN 0.300 nan 8.210 nan 0.000 0.413 768 L N 0.044 121.318 121.223 0.085 0.000 2.083 768 L HA -0.262 4.103 4.340 0.040 0.000 0.209 768 L C 2.683 179.588 176.870 0.058 0.000 1.083 768 L CA 1.412 56.293 54.840 0.068 0.000 0.752 768 L CB -0.598 41.495 42.059 0.057 0.000 0.899 768 L HN 0.378 nan 8.230 nan 0.000 0.433 769 Q N 0.542 120.375 119.800 0.054 0.000 2.050 769 Q HA -0.209 4.155 4.340 0.040 0.000 0.202 769 Q C 2.388 178.416 176.000 0.047 0.000 0.980 769 Q CA 1.521 57.351 55.803 0.044 0.000 0.840 769 Q CB -0.084 28.677 28.738 0.038 0.000 0.898 769 Q HN 0.497 nan 8.270 nan 0.000 0.424 770 L N 0.648 121.903 121.223 0.053 0.000 2.079 770 L HA -0.238 4.127 4.340 0.040 0.000 0.210 770 L C 2.702 179.617 176.870 0.074 0.000 1.081 770 L CA 1.363 56.236 54.840 0.056 0.000 0.752 770 L CB -0.477 41.614 42.059 0.054 0.000 0.896 770 L HN 0.342 nan 8.230 nan 0.000 0.433 771 Q N 0.777 120.626 119.800 0.082 0.000 2.046 771 Q HA -0.258 4.106 4.340 0.040 0.000 0.200 771 Q C 1.991 178.027 176.000 0.060 0.000 0.975 771 Q CA 1.958 57.811 55.803 0.083 0.000 0.836 771 Q CB -0.172 28.615 28.738 0.081 0.000 0.896 771 Q HN 0.368 nan 8.270 nan 0.000 0.428 772 E N 0.452 120.680 120.200 0.048 0.000 2.130 772 E HA -0.215 4.160 4.350 0.040 0.000 0.196 772 E C 1.266 177.887 176.600 0.034 0.000 0.998 772 E CA 1.787 58.208 56.400 0.035 0.000 0.806 772 E CB -0.087 29.631 29.700 0.031 0.000 0.738 772 E HN 0.585 nan 8.360 nan 0.000 0.459 773 E N -1.524 118.701 120.200 0.041 0.000 2.502 773 E HA 0.096 4.470 4.350 0.040 0.000 0.194 773 E C 1.019 177.649 176.600 0.050 0.000 1.062 773 E CA 0.336 56.760 56.400 0.039 0.000 0.867 773 E CB 0.201 29.922 29.700 0.035 0.000 0.888 773 E HN 0.449 nan 8.360 nan 0.000 0.510 774 G N 1.822 110.660 108.800 0.063 0.000 2.162 774 G HA2 -0.374 3.611 3.960 0.040 0.000 0.260 774 G HA3 -0.374 3.611 3.960 0.040 0.000 0.260 774 G C 0.912 175.888 174.900 0.126 0.000 0.976 774 G CA 0.787 45.941 45.100 0.091 0.000 0.655 774 G HN 0.261 nan 8.290 nan 0.000 0.533 775 K N -0.367 120.091 120.400 0.097 0.000 2.155 775 K HA 0.236 4.581 4.320 0.040 0.000 0.203 775 K C 2.516 179.184 176.600 0.113 0.000 1.052 775 K CA 1.037 57.376 56.287 0.086 0.000 0.948 775 K CB -0.129 32.400 32.500 0.049 0.000 0.728 775 K HN 0.466 nan 8.250 nan 0.000 0.448 776 L N -0.078 121.233 121.223 0.148 0.000 2.056 776 L HA -0.194 4.170 4.340 0.040 0.000 0.207 776 L C 2.553 179.571 176.870 0.247 0.000 1.078 776 L CA 1.332 56.302 54.840 0.216 0.000 0.749 776 L CB -0.561 41.642 42.059 0.239 0.000 0.901 776 L HN 0.272 nan 8.230 nan 0.000 0.433 777 H N 0.155 119.297 119.070 0.119 0.000 2.353 777 H HA -0.151 4.428 4.556 0.038 0.000 0.300 777 H C 2.321 177.715 175.328 0.110 0.000 1.090 777 H CA 1.767 57.870 56.048 0.092 0.000 1.327 777 H CB 0.036 29.831 29.762 0.054 0.000 1.383 777 H HN 0.114 nan 8.280 nan 0.000 0.508 778 M N -0.723 118.921 119.600 0.075 0.000 2.117 778 M HA -0.192 4.312 4.480 0.040 0.000 0.262 778 M C 2.361 178.695 176.300 0.056 0.000 1.065 778 M CA 1.796 57.110 55.300 0.024 0.000 1.114 778 M CB -0.168 32.471 32.600 0.065 0.000 1.361 778 M HN 0.371 nan 8.290 nan 0.000 0.408 779 M N -0.562 119.124 119.600 0.144 0.000 2.175 779 M HA -0.204 4.300 4.480 0.040 0.000 0.264 779 M C 2.225 178.851 176.300 0.544 0.000 1.063 779 M CA 1.521 56.987 55.300 0.278 0.000 1.119 779 M CB -0.386 32.263 32.600 0.081 0.000 1.377 779 M HN 0.178 nan 8.290 nan 0.000 0.415 780 K N 0.255 120.903 120.400 0.414 0.000 2.025 780 K HA -0.160 4.184 4.320 0.040 0.000 0.207 780 K C 1.862 178.606 176.600 0.240 0.000 1.049 780 K CA 1.174 57.604 56.287 0.239 0.000 0.933 780 K CB 0.116 32.518 32.500 -0.164 0.000 0.714 780 K HN 0.160 nan 8.250 nan 0.000 0.438 781 E N 0.996 121.201 120.200 0.009 0.000 2.085 781 E HA -0.241 4.134 4.350 0.040 0.000 0.194 781 E C 1.880 178.536 176.600 0.093 0.000 0.994 781 E CA 1.191 57.591 56.400 -0.001 0.000 0.801 781 E CB -0.138 29.469 29.700 -0.155 0.000 0.743 781 E HN 0.336 nan 8.360 nan 0.000 0.453 782 K N -0.220 120.212 120.400 0.053 0.000 2.032 782 K HA -0.181 4.163 4.320 0.040 0.000 0.209 782 K C 1.881 178.370 176.600 -0.185 0.000 1.048 782 K CA 1.710 57.913 56.287 -0.139 0.000 0.927 782 K CB -0.220 32.113 32.500 -0.279 0.000 0.712 782 K HN 0.114 nan 8.250 nan 0.000 0.441 783 W N -1.049 120.431 121.300 0.300 0.000 2.737 783 W HA 0.085 4.768 4.660 0.038 0.000 0.262 783 W C 1.865 178.520 176.519 0.227 0.000 1.282 783 W CA -0.530 56.960 57.345 0.241 0.000 1.386 783 W CB 0.053 29.647 29.460 0.222 0.000 1.099 783 W HN 0.177 nan 8.180 nan 0.000 0.621 784 W N 0.505 121.970 121.300 0.276 0.000 2.630 784 W HA 0.071 4.758 4.660 0.044 0.000 0.271 784 W C 1.771 178.351 176.519 0.102 0.000 1.244 784 W CA 0.785 58.282 57.345 0.253 0.000 1.353 784 W CB 0.053 29.616 29.460 0.173 0.000 1.080 784 W HN -0.111 nan 8.180 nan 0.000 0.594 785 R N -0.382 120.268 120.500 0.249 0.000 2.549 785 R HA 0.399 4.763 4.340 0.040 0.000 0.399 785 R C 0.091 176.412 176.300 0.034 0.000 0.964 785 R CA 0.318 56.481 56.100 0.105 0.000 1.173 785 R CB 0.316 30.679 30.300 0.106 0.000 1.535 785 R HN -0.037 nan 8.270 nan 0.000 0.551 786 G N 1.852 110.658 108.800 0.010 0.000 2.040 786 G HA2 -0.058 3.926 3.960 0.040 0.000 0.195 786 G HA3 -0.058 3.926 3.960 0.040 0.000 0.195 786 G C -1.277 173.548 174.900 -0.124 0.000 2.245 786 G CA -0.960 44.111 45.100 -0.048 0.000 0.911 786 G HN 0.345 nan 8.290 nan 0.000 0.566 787 N N 0.601 119.182 118.700 -0.197 0.000 2.307 787 N HA 0.491 5.255 4.740 0.040 0.000 0.230 787 N C 0.917 176.409 175.510 -0.030 0.000 1.297 787 N CA 0.836 53.810 53.050 -0.127 0.000 0.884 787 N CB 0.926 39.301 38.487 -0.186 0.000 1.115 787 N HN 1.919 nan 8.380 nan 0.000 0.436 788 G N -1.566 107.231 108.800 -0.004 0.000 2.943 788 G HA2 0.170 4.155 3.960 0.040 0.000 0.250 788 G HA3 0.170 4.155 3.960 0.040 0.000 0.250 788 G C -0.321 174.593 174.900 0.023 0.000 0.996 788 G CA -0.486 44.604 45.100 -0.017 0.000 1.248 788 G HN 1.497 nan 8.290 nan 0.000 0.589 789 C N 0.000 119.328 119.300 0.047 0.000 2.653 789 C HA 0.000 4.484 4.460 0.040 0.000 0.325 789 C CA 0.000 59.012 59.018 -0.010 0.000 1.963 789 C CB 0.000 27.714 27.740 -0.043 0.000 2.134 789 C HN 0.000 nan 8.230 nan 0.000 0.568