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 3ecn_1_A DATA FIRST_RESID 482 DATA SEQUENCE DDVPPRIARA MENEEYWDFD IFELEAATHN RPLIYLGLKM FARFGIcEFL DATA SEQUENCE HcSESTLRSW LQIIEANYHS SNPYHNSTHS ADVLHATAYF LSKERIKETL DATA SEQUENCE DPIDEVAALI AATIHDVDHP GRTNSFLCNA GSELAILYND TAVLESHHAA DATA SEQUENCE LAFQLTTGDD KCNIFKNMER NDYRTLRQGI IDMVLATEMT KHFEHVNKFV DATA SEQUENCE NSINKPLATL EENGETDKNQ EVINTMLRTP ENRTLIKRML IKCADVSNPC DATA SEQUENCE RPLQYCIEWA ARISEEYFSQ TDEEKQQGLP VVMPVFDRNT CSIPKSQISF DATA SEQUENCE IDYFITDMFD AWDAFVDLPD LMQHLDNNFK YWKGLDEM 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 482 D HA 0.000 nan 4.640 nan 0.000 0.175 482 D C 0.000 176.330 176.300 0.050 0.000 2.045 482 D CA 0.000 54.026 54.000 0.043 0.000 0.868 482 D CB 0.000 40.820 40.800 0.033 0.000 0.688 483 D N 1.935 122.363 120.400 0.046 0.000 2.359 483 D HA 0.298 4.957 4.640 0.033 0.000 0.250 483 D C -0.506 175.840 176.300 0.078 0.000 1.264 483 D CA 0.358 54.388 54.000 0.051 0.000 0.911 483 D CB 1.672 42.496 40.800 0.040 0.000 1.056 483 D HN -0.111 nan 8.370 nan 0.000 0.499 484 V N 4.521 124.488 119.914 0.089 0.000 2.588 484 V HA 0.362 4.502 4.120 0.033 0.000 0.304 484 V C -2.337 173.801 176.094 0.073 0.000 1.042 484 V CA -2.007 60.373 62.300 0.132 0.000 0.877 484 V CB 2.274 34.201 31.823 0.173 0.000 0.996 484 V HN 0.305 nan 8.190 nan 0.000 0.425 485 P HA 0.122 nan 4.420 nan 0.000 0.264 485 P C -2.133 175.159 177.300 -0.014 0.000 1.179 485 P CA -0.678 62.430 63.100 0.014 0.000 0.763 485 P CB 0.178 31.878 31.700 -0.000 0.000 0.806 486 P HA -0.231 nan 4.420 nan 0.000 0.216 486 P C 1.601 178.876 177.300 -0.042 0.000 1.167 486 P CA 1.686 64.775 63.100 -0.019 0.000 0.914 486 P CB 0.071 31.762 31.700 -0.015 0.000 0.793 487 R N -0.048 120.417 120.500 -0.059 0.000 2.103 487 R HA -0.118 4.241 4.340 0.033 0.000 0.242 487 R C 2.598 178.824 176.300 -0.124 0.000 1.142 487 R CA 1.626 57.674 56.100 -0.087 0.000 0.960 487 R CB -0.660 29.583 30.300 -0.094 0.000 0.858 487 R HN 0.191 nan 8.270 nan 0.000 0.439 488 I N 0.383 120.860 120.570 -0.155 0.000 2.315 488 I HA -0.181 4.008 4.170 0.033 0.000 0.248 488 I C 2.526 178.573 176.117 -0.116 0.000 1.117 488 I CA 1.006 62.171 61.300 -0.225 0.000 1.404 488 I CB -0.379 37.369 38.000 -0.421 0.000 1.071 488 I HN 0.281 nan 8.210 nan 0.000 0.419 489 A N 1.199 123.986 122.820 -0.056 0.000 1.933 489 A HA -0.184 4.156 4.320 0.033 0.000 0.218 489 A C 2.393 179.975 177.584 -0.003 0.000 1.175 489 A CA 1.387 53.424 52.037 -0.001 0.000 0.628 489 A CB -0.478 18.529 19.000 0.012 0.000 0.814 489 A HN 0.340 nan 8.150 nan 0.000 0.444 490 R N -0.559 119.922 120.500 -0.032 0.000 2.090 490 R HA 0.036 4.396 4.340 0.033 0.000 0.228 490 R C 2.436 178.703 176.300 -0.055 0.000 1.110 490 R CA 1.018 57.096 56.100 -0.037 0.000 0.973 490 R CB -0.446 29.822 30.300 -0.053 0.000 0.869 490 R HN 0.477 nan 8.270 nan 0.000 0.440 491 A N 1.353 124.116 122.820 -0.095 0.000 1.972 491 A HA -0.086 4.254 4.320 0.033 0.000 0.219 491 A C 1.859 179.406 177.584 -0.061 0.000 1.169 491 A CA 1.128 53.070 52.037 -0.159 0.000 0.635 491 A CB -0.300 18.575 19.000 -0.209 0.000 0.810 491 A HN 0.170 nan 8.150 nan 0.000 0.446 492 M N 0.807 120.449 119.600 0.071 0.000 2.652 492 M HA 0.023 4.522 4.480 0.033 0.000 0.226 492 M C 1.226 177.674 176.300 0.246 0.000 1.244 492 M CA 0.454 55.903 55.300 0.249 0.000 0.986 492 M CB -0.715 31.984 32.600 0.165 0.000 1.666 492 M HN 0.706 nan 8.290 nan 0.000 0.460 493 E N 2.179 122.489 120.200 0.183 0.000 2.039 493 E HA -0.240 4.130 4.350 0.033 0.000 0.238 493 E C 0.188 176.887 176.600 0.165 0.000 0.952 493 E CA 1.594 58.069 56.400 0.124 0.000 0.894 493 E CB -0.431 29.300 29.700 0.052 0.000 0.839 493 E HN 0.466 nan 8.360 nan 0.000 0.567 494 N N 2.018 120.844 118.700 0.210 0.000 2.990 494 N HA 0.054 4.814 4.740 0.033 0.000 0.288 494 N C -0.525 175.185 175.510 0.333 0.000 1.624 494 N CA 0.179 53.365 53.050 0.228 0.000 0.961 494 N CB 1.193 39.644 38.487 -0.061 0.000 1.259 494 N HN 0.307 nan 8.380 nan 0.000 0.489 495 E N 0.274 120.552 120.200 0.130 0.000 2.501 495 E HA -0.187 4.183 4.350 0.033 0.000 0.203 495 E C 0.677 177.339 176.600 0.104 0.000 1.072 495 E CA 1.105 57.344 56.400 -0.267 0.000 0.885 495 E CB -0.141 29.354 29.700 -0.341 0.000 0.813 495 E HN 0.585 nan 8.360 nan 0.000 0.556 496 E N -0.509 119.848 120.200 0.262 0.000 2.385 496 E HA 0.002 4.372 4.350 0.033 0.000 0.194 496 E C -0.302 176.491 176.600 0.321 0.000 1.013 496 E CA 0.126 56.664 56.400 0.230 0.000 0.866 496 E CB -0.026 29.766 29.700 0.152 0.000 0.832 496 E HN 0.271 nan 8.360 nan 0.000 0.500 497 Y N -0.099 120.376 120.300 0.290 0.000 2.307 497 Y HA 0.019 4.588 4.550 0.033 0.000 0.324 497 Y C 0.926 177.051 175.900 0.376 0.000 1.238 497 Y CA -0.963 57.353 58.100 0.361 0.000 1.280 497 Y CB 0.479 39.112 38.460 0.288 0.000 1.248 497 Y HN 0.069 nan 8.280 nan 0.000 0.508 498 W N 1.667 123.096 121.300 0.215 0.000 2.381 498 W HA -0.157 4.522 4.660 0.031 0.000 0.301 498 W C 0.154 176.810 176.519 0.227 0.000 1.205 498 W CA 1.438 58.725 57.345 -0.096 0.000 1.285 498 W CB 0.257 29.528 29.460 -0.315 0.000 1.133 498 W HN 0.528 nan 8.180 nan 0.000 0.521 499 D N 0.944 121.539 120.400 0.325 0.000 2.344 499 D HA 0.047 4.707 4.640 0.033 0.000 0.253 499 D C -1.539 174.920 176.300 0.265 0.000 1.255 499 D CA 0.250 54.387 54.000 0.228 0.000 0.894 499 D CB -0.380 40.587 40.800 0.279 0.000 1.067 499 D HN -0.121 nan 8.370 nan 0.000 0.492 500 F N 3.066 122.977 119.950 -0.064 0.000 2.574 500 F HA 0.198 4.744 4.527 0.033 0.000 0.313 500 F C -0.638 174.954 175.800 -0.346 0.000 1.130 500 F CA -1.222 56.642 58.000 -0.226 0.000 0.936 500 F CB 1.722 40.388 39.000 -0.558 0.000 1.219 500 F HN 0.030 nan 8.300 nan 0.000 0.445 501 D N 5.694 125.546 120.400 -0.913 0.000 2.508 501 D HA 0.062 4.722 4.640 0.033 0.000 0.224 501 D C 1.214 176.821 176.300 -1.155 0.000 1.171 501 D CA 0.256 53.750 54.000 -0.842 0.000 1.006 501 D CB 0.139 40.677 40.800 -0.438 0.000 1.073 501 D HN 0.631 nan 8.370 nan 0.000 0.513 502 I N 2.328 122.167 120.570 -1.218 0.000 2.454 502 I HA -0.163 4.026 4.170 0.033 0.000 0.254 502 I C 1.272 176.837 176.117 -0.921 0.000 1.156 502 I CA 1.200 61.917 61.300 -0.972 0.000 1.433 502 I CB -0.136 37.347 38.000 -0.862 0.000 1.082 502 I HN 0.172 nan 8.210 nan 0.000 0.432 503 F N 0.359 119.955 119.950 -0.590 0.000 2.367 503 F HA -0.020 4.526 4.527 0.032 0.000 0.298 503 F C 2.427 178.010 175.800 -0.362 0.000 1.094 503 F CA 1.083 58.814 58.000 -0.448 0.000 1.409 503 F CB -0.822 37.911 39.000 -0.445 0.000 1.064 503 F HN 0.139 nan 8.300 nan 0.000 0.528 504 E N 0.885 120.924 120.200 -0.269 0.000 2.152 504 E HA -0.162 4.208 4.350 0.033 0.000 0.192 504 E C 1.993 178.416 176.600 -0.294 0.000 0.983 504 E CA 0.904 57.152 56.400 -0.252 0.000 0.818 504 E CB -0.507 29.033 29.700 -0.267 0.000 0.758 504 E HN 0.301 nan 8.360 nan 0.000 0.467 505 L N 1.041 122.043 121.223 -0.368 0.000 2.056 505 L HA -0.050 4.310 4.340 0.033 0.000 0.207 505 L C 2.297 179.013 176.870 -0.256 0.000 1.078 505 L CA 2.212 56.870 54.840 -0.302 0.000 0.749 505 L CB -0.649 41.252 42.059 -0.263 0.000 0.901 505 L HN 0.311 nan 8.230 nan 0.000 0.433 506 E N -0.470 119.583 120.200 -0.245 0.000 2.038 506 E HA -0.275 4.094 4.350 0.033 0.000 0.195 506 E C 2.061 178.543 176.600 -0.197 0.000 1.000 506 E CA 1.415 57.707 56.400 -0.180 0.000 0.803 506 E CB -0.206 29.415 29.700 -0.131 0.000 0.750 506 E HN 0.602 nan 8.360 nan 0.000 0.448 507 A N 1.140 123.834 122.820 -0.211 0.000 1.873 507 A HA -0.059 4.281 4.320 0.033 0.000 0.215 507 A C 2.417 179.736 177.584 -0.442 0.000 1.186 507 A CA 1.837 53.718 52.037 -0.260 0.000 0.616 507 A CB -0.836 18.047 19.000 -0.194 0.000 0.823 507 A HN 0.429 nan 8.150 nan 0.000 0.442 508 A N -0.346 122.247 122.820 -0.377 0.000 1.933 508 A HA -0.097 4.243 4.320 0.033 0.000 0.218 508 A C 2.270 179.552 177.584 -0.503 0.000 1.175 508 A CA 2.383 54.173 52.037 -0.411 0.000 0.628 508 A CB -1.179 17.640 19.000 -0.301 0.000 0.814 508 A HN 0.826 nan 8.150 nan 0.000 0.444 509 T N -5.052 109.247 114.554 -0.426 0.000 3.107 509 T HA 0.107 4.477 4.350 0.033 0.000 0.249 509 T C 0.352 174.990 174.700 -0.103 0.000 1.096 509 T CA 0.450 62.361 62.100 -0.315 0.000 1.012 509 T CB -0.529 68.187 68.868 -0.253 0.000 0.977 509 T HN 0.589 nan 8.240 nan 0.000 0.527 510 H N 2.601 121.624 119.070 -0.078 0.000 2.672 510 H HA -0.126 4.450 4.556 0.033 0.000 0.325 510 H C -0.033 175.283 175.328 -0.020 0.000 1.158 510 H CA 0.712 56.734 56.048 -0.042 0.000 1.134 510 H CB -2.330 27.415 29.762 -0.028 0.000 1.553 510 H HN 0.508 nan 8.280 nan 0.000 0.419 511 N N -0.536 118.164 118.700 0.001 0.000 2.747 511 N HA -0.193 4.567 4.740 0.033 0.000 0.249 511 N C 0.129 175.656 175.510 0.027 0.000 1.107 511 N CA 1.272 54.327 53.050 0.008 0.000 0.707 511 N CB -0.711 37.793 38.487 0.028 0.000 1.054 511 N HN 0.686 nan 8.380 nan 0.000 0.555 512 R N -0.266 120.261 120.500 0.045 0.000 2.711 512 R HA 0.147 4.506 4.340 0.033 0.000 0.350 512 R C -1.620 174.762 176.300 0.137 0.000 1.146 512 R CA -0.929 55.228 56.100 0.094 0.000 1.190 512 R CB 0.981 31.391 30.300 0.184 0.000 1.312 512 R HN 0.113 nan 8.270 nan 0.000 0.635 513 P HA -0.162 nan 4.420 nan 0.000 0.221 513 P C 1.211 178.525 177.300 0.024 0.000 1.150 513 P CA 0.690 63.801 63.100 0.019 0.000 0.800 513 P CB 0.447 32.102 31.700 -0.074 0.000 0.787 514 L N 0.017 121.208 121.223 -0.054 0.000 2.046 514 L HA -0.061 4.299 4.340 0.033 0.000 0.208 514 L C 2.530 179.329 176.870 -0.118 0.000 1.077 514 L CA 1.431 56.200 54.840 -0.119 0.000 0.747 514 L CB -1.311 40.623 42.059 -0.210 0.000 0.896 514 L HN -0.163 nan 8.230 nan 0.000 0.432 515 I N -2.019 118.483 120.570 -0.113 0.000 2.353 515 I HA -0.316 3.874 4.170 0.033 0.000 0.248 515 I C 2.072 178.058 176.117 -0.219 0.000 1.119 515 I CA 1.222 62.395 61.300 -0.211 0.000 1.417 515 I CB -0.068 37.763 38.000 -0.282 0.000 1.078 515 I HN 0.251 nan 8.210 nan 0.000 0.421 516 Y N -0.078 120.186 120.300 -0.061 0.000 2.133 516 Y HA -0.240 4.330 4.550 0.033 0.000 0.287 516 Y C 2.239 178.129 175.900 -0.017 0.000 1.134 516 Y CA 1.573 59.655 58.100 -0.030 0.000 1.133 516 Y CB -0.531 37.917 38.460 -0.020 0.000 0.987 516 Y HN 0.165 nan 8.280 nan 0.000 0.502 517 L N -0.053 121.252 121.223 0.137 0.000 2.093 517 L HA -0.024 4.335 4.340 0.033 0.000 0.208 517 L C 2.351 179.249 176.870 0.045 0.000 1.085 517 L CA 1.936 56.827 54.840 0.085 0.000 0.755 517 L CB -1.139 40.951 42.059 0.052 0.000 0.904 517 L HN 0.219 nan 8.230 nan 0.000 0.435 518 G N -0.416 108.357 108.800 -0.045 0.000 2.459 518 G HA2 -0.257 3.723 3.960 0.033 0.000 0.217 518 G HA3 -0.257 3.723 3.960 0.033 0.000 0.217 518 G C 1.605 176.413 174.900 -0.154 0.000 1.183 518 G CA 1.108 46.098 45.100 -0.183 0.000 0.776 518 G HN 0.403 nan 8.290 nan 0.000 0.552 519 L N 0.205 121.358 121.223 -0.116 0.000 2.012 519 L HA -0.120 4.239 4.340 0.033 0.000 0.210 519 L C 2.846 179.774 176.870 0.097 0.000 1.073 519 L CA 1.884 56.707 54.840 -0.027 0.000 0.748 519 L CB -0.352 41.674 42.059 -0.055 0.000 0.891 519 L HN 0.252 nan 8.230 nan 0.000 0.431 520 K N -0.337 120.126 120.400 0.104 0.000 2.002 520 K HA -0.192 4.147 4.320 0.033 0.000 0.209 520 K C 2.299 179.018 176.600 0.200 0.000 1.048 520 K CA 1.353 57.722 56.287 0.137 0.000 0.930 520 K CB 0.011 32.586 32.500 0.125 0.000 0.714 520 K HN 0.098 nan 8.250 nan 0.000 0.438 521 M N 0.060 119.803 119.600 0.238 0.000 2.065 521 M HA -0.169 4.330 4.480 0.033 0.000 0.259 521 M C 2.195 178.777 176.300 0.470 0.000 1.069 521 M CA 1.640 57.146 55.300 0.343 0.000 1.110 521 M CB -0.975 31.806 32.600 0.302 0.000 1.328 521 M HN 0.114 nan 8.290 nan 0.000 0.405 522 F N 0.607 120.631 119.950 0.123 0.000 2.202 522 F HA -0.143 4.403 4.527 0.031 0.000 0.301 522 F C 2.630 178.513 175.800 0.139 0.000 1.082 522 F CA 1.233 59.300 58.000 0.111 0.000 1.313 522 F CB -1.291 37.749 39.000 0.066 0.000 1.024 522 F HN 0.166 nan 8.300 nan 0.000 0.495 523 A N -0.355 122.646 122.820 0.302 0.000 1.874 523 A HA -0.140 4.200 4.320 0.033 0.000 0.214 523 A C 2.360 180.032 177.584 0.146 0.000 1.189 523 A CA 1.191 53.340 52.037 0.186 0.000 0.615 523 A CB -0.704 18.380 19.000 0.139 0.000 0.830 523 A HN 0.253 nan 8.150 nan 0.000 0.443 524 R N -1.824 118.770 120.500 0.157 0.000 2.159 524 R HA -0.128 4.231 4.340 0.033 0.000 0.237 524 R C 0.838 177.091 176.300 -0.078 0.000 1.131 524 R CA 1.542 57.667 56.100 0.043 0.000 0.982 524 R CB -0.259 30.073 30.300 0.054 0.000 0.868 524 R HN 0.507 nan 8.270 nan 0.000 0.453 525 F N -0.526 119.419 119.950 -0.009 0.000 2.727 525 F HA 0.295 4.844 4.527 0.035 0.000 0.302 525 F C 1.242 177.005 175.800 -0.061 0.000 1.097 525 F CA 0.499 58.460 58.000 -0.065 0.000 1.330 525 F CB 0.783 39.697 39.000 -0.143 0.000 1.084 525 F HN 0.148 nan 8.300 nan 0.000 0.578 526 G N 1.466 110.339 108.800 0.122 0.000 2.371 526 G HA2 -0.303 3.677 3.960 0.033 0.000 0.299 526 G HA3 -0.303 3.677 3.960 0.033 0.000 0.299 526 G C 1.053 176.012 174.900 0.098 0.000 1.014 526 G CA 0.604 45.762 45.100 0.097 0.000 1.097 526 G HN 0.476 nan 8.290 nan 0.000 0.512 527 I N -1.049 119.567 120.570 0.077 0.000 2.286 527 I HA -0.154 4.036 4.170 0.033 0.000 0.245 527 I C 2.883 179.065 176.117 0.108 0.000 1.104 527 I CA 1.272 62.587 61.300 0.025 0.000 1.397 527 I CB -0.383 37.517 38.000 -0.165 0.000 1.072 527 I HN 0.474 nan 8.210 nan 0.000 0.417 528 c N 1.027 119.694 118.600 0.112 0.000 2.422 528 c HA -0.129 4.461 4.570 0.033 0.000 0.279 528 c C 2.498 176.633 174.090 0.074 0.000 1.305 528 c CA 0.883 57.264 56.329 0.087 0.000 1.757 528 c CB -1.051 41.509 42.510 0.084 0.000 1.962 528 c HN 0.474 nan 8.230 nan 0.000 0.499 529 E N -0.812 119.441 120.200 0.088 0.000 2.409 529 E HA -0.164 4.206 4.350 0.033 0.000 0.198 529 E C 1.520 178.116 176.600 -0.006 0.000 1.024 529 E CA 0.894 57.338 56.400 0.074 0.000 0.861 529 E CB -0.077 29.675 29.700 0.088 0.000 0.788 529 E HN 0.821 nan 8.360 nan 0.000 0.521 530 F N -0.311 119.544 119.950 -0.158 0.000 2.453 530 F HA 0.180 4.726 4.527 0.032 0.000 0.284 530 F C 1.429 177.029 175.800 -0.334 0.000 1.065 530 F CA 0.308 58.173 58.000 -0.225 0.000 1.411 530 F CB 0.403 39.338 39.000 -0.109 0.000 1.131 530 F HN -0.137 nan 8.300 nan 0.000 0.582 531 L N -0.345 120.870 121.223 -0.014 0.000 2.558 531 L HA 0.063 4.423 4.340 0.033 0.000 0.225 531 L C -0.064 176.776 176.870 -0.050 0.000 1.128 531 L CA 0.190 55.019 54.840 -0.018 0.000 0.868 531 L CB -0.630 41.502 42.059 0.123 0.000 1.006 531 L HN 0.181 nan 8.230 nan 0.000 0.454 532 H N -0.447 118.633 119.070 0.017 0.000 2.819 532 H HA -0.138 4.437 4.556 0.033 0.000 0.323 532 H C 0.043 175.371 175.328 0.001 0.000 1.243 532 H CA 0.550 56.598 56.048 -0.000 0.000 1.163 532 H CB -2.061 27.686 29.762 -0.024 0.000 1.493 532 H HN 0.560 nan 8.280 nan 0.000 0.434 533 c N -1.602 117.052 118.600 0.090 0.000 2.595 533 c HA 0.825 5.415 4.570 0.033 0.000 0.338 533 c C 1.012 175.127 174.090 0.042 0.000 1.219 533 c CA -0.876 55.477 56.329 0.040 0.000 1.811 533 c CB 1.850 44.348 42.510 -0.021 0.000 2.313 533 c HN 0.523 nan 8.230 nan 0.000 0.499 534 S N 0.430 116.145 115.700 0.024 0.000 2.545 534 S HA 0.160 4.650 4.470 0.033 0.000 0.275 534 S C 0.917 175.532 174.600 0.026 0.000 1.299 534 S CA -0.269 57.946 58.200 0.026 0.000 1.048 534 S CB 0.959 64.169 63.200 0.017 0.000 0.938 534 S HN 0.930 nan 8.310 nan 0.000 0.496 535 E N 1.852 122.072 120.200 0.032 0.000 2.401 535 E HA -0.150 4.220 4.350 0.033 0.000 0.199 535 E C 1.653 178.263 176.600 0.018 0.000 1.023 535 E CA 0.777 57.197 56.400 0.033 0.000 0.859 535 E CB 0.059 29.780 29.700 0.034 0.000 0.780 535 E HN 0.603 nan 8.360 nan 0.000 0.523 536 S N -1.079 114.630 115.700 0.014 0.000 2.406 536 S HA -0.043 4.446 4.470 0.033 0.000 0.224 536 S C 1.858 176.465 174.600 0.011 0.000 1.030 536 S CA 1.200 59.404 58.200 0.008 0.000 0.958 536 S CB -0.002 63.203 63.200 0.008 0.000 0.811 536 S HN 0.274 nan 8.310 nan 0.000 0.489 537 T N 2.646 117.208 114.554 0.013 0.000 2.904 537 T HA 0.031 4.401 4.350 0.033 0.000 0.267 537 T C 1.611 176.333 174.700 0.035 0.000 1.059 537 T CA 1.093 63.202 62.100 0.014 0.000 1.137 537 T CB -0.296 68.567 68.868 -0.009 0.000 0.879 537 T HN 0.280 nan 8.240 nan 0.000 0.467 538 L N 1.489 122.730 121.223 0.029 0.000 2.056 538 L HA 0.058 4.418 4.340 0.033 0.000 0.207 538 L C 2.397 179.318 176.870 0.084 0.000 1.078 538 L CA 1.643 56.520 54.840 0.062 0.000 0.749 538 L CB -0.437 41.650 42.059 0.046 0.000 0.901 538 L HN 0.035 nan 8.230 nan 0.000 0.433 539 R N -0.905 119.606 120.500 0.018 0.000 2.091 539 R HA -0.118 4.242 4.340 0.033 0.000 0.238 539 R C 2.223 178.512 176.300 -0.017 0.000 1.136 539 R CA 1.582 57.664 56.100 -0.031 0.000 0.959 539 R CB -0.636 29.634 30.300 -0.051 0.000 0.856 539 R HN 0.396 nan 8.270 nan 0.000 0.437 540 S N 0.158 115.869 115.700 0.019 0.000 2.382 540 S HA -0.172 4.317 4.470 0.033 0.000 0.228 540 S C 1.316 175.944 174.600 0.046 0.000 1.027 540 S CA 1.119 59.332 58.200 0.021 0.000 0.991 540 S CB -0.271 62.949 63.200 0.034 0.000 0.823 540 S HN 0.469 nan 8.310 nan 0.000 0.469 541 W N 2.300 123.538 121.300 -0.104 0.000 2.380 541 W HA -0.003 4.674 4.660 0.029 0.000 0.317 541 W C 1.702 178.148 176.519 -0.122 0.000 1.196 541 W CA 0.949 58.222 57.345 -0.119 0.000 1.307 541 W CB -0.706 28.660 29.460 -0.157 0.000 1.157 541 W HN 0.159 nan 8.180 nan 0.000 0.483 542 L N 0.478 121.626 121.223 -0.124 0.000 2.079 542 L HA -0.301 4.059 4.340 0.033 0.000 0.210 542 L C 2.740 179.430 176.870 -0.301 0.000 1.081 542 L CA 2.068 56.693 54.840 -0.358 0.000 0.752 542 L CB -1.054 40.873 42.059 -0.221 0.000 0.896 542 L HN 0.204 nan 8.230 nan 0.000 0.433 543 Q N 0.300 119.986 119.800 -0.189 0.000 2.084 543 Q HA -0.243 4.117 4.340 0.033 0.000 0.202 543 Q C 2.336 178.252 176.000 -0.138 0.000 0.978 543 Q CA 1.686 57.405 55.803 -0.140 0.000 0.844 543 Q CB -0.060 28.622 28.738 -0.094 0.000 0.898 543 Q HN 0.568 nan 8.270 nan 0.000 0.426 544 I N 0.140 120.610 120.570 -0.167 0.000 2.439 544 I HA -0.226 3.964 4.170 0.033 0.000 0.251 544 I C 1.639 177.639 176.117 -0.196 0.000 1.139 544 I CA 0.446 61.659 61.300 -0.146 0.000 1.438 544 I CB 0.103 38.034 38.000 -0.115 0.000 1.085 544 I HN 0.295 nan 8.210 nan 0.000 0.427 545 I N 0.773 121.132 120.570 -0.352 0.000 2.202 545 I HA -0.265 3.925 4.170 0.033 0.000 0.242 545 I C 2.416 178.495 176.117 -0.063 0.000 1.091 545 I CA 1.457 62.560 61.300 -0.330 0.000 1.368 545 I CB -1.382 36.244 38.000 -0.624 0.000 1.058 545 I HN 0.354 nan 8.210 nan 0.000 0.410 546 E N 1.372 121.530 120.200 -0.070 0.000 2.058 546 E HA -0.213 4.157 4.350 0.033 0.000 0.194 546 E C 2.253 178.915 176.600 0.104 0.000 0.997 546 E CA 1.720 58.152 56.400 0.054 0.000 0.801 546 E CB -0.050 29.615 29.700 -0.058 0.000 0.746 546 E HN 0.406 nan 8.360 nan 0.000 0.450 547 A N 0.765 123.598 122.820 0.022 0.000 2.024 547 A HA -0.162 4.178 4.320 0.033 0.000 0.220 547 A C 1.764 179.385 177.584 0.062 0.000 1.164 547 A CA 1.400 53.458 52.037 0.034 0.000 0.643 547 A CB -0.427 18.572 19.000 -0.002 0.000 0.806 547 A HN 0.288 nan 8.150 nan 0.000 0.451 548 N N -1.312 117.407 118.700 0.032 0.000 2.383 548 N HA 0.065 4.825 4.740 0.033 0.000 0.192 548 N C -1.011 174.501 175.510 0.004 0.000 1.141 548 N CA 0.209 53.269 53.050 0.016 0.000 0.851 548 N CB 0.068 38.510 38.487 -0.076 0.000 0.976 548 N HN 0.537 nan 8.380 nan 0.000 0.465 549 Y N 0.683 121.025 120.300 0.070 0.000 2.326 549 Y HA 0.178 4.748 4.550 0.033 0.000 0.337 549 Y C 0.569 176.584 175.900 0.192 0.000 1.023 549 Y CA -0.597 57.540 58.100 0.062 0.000 1.143 549 Y CB 0.568 39.021 38.460 -0.013 0.000 1.183 549 Y HN 0.036 nan 8.280 nan 0.000 0.485 550 H N 2.381 121.552 119.070 0.170 0.000 3.017 550 H HA 0.029 4.606 4.556 0.034 0.000 0.276 550 H C 0.846 176.240 175.328 0.111 0.000 1.062 550 H CA -0.311 55.810 56.048 0.121 0.000 1.486 550 H CB 0.908 30.738 29.762 0.113 0.000 1.507 550 H HN 0.798 nan 8.280 nan 0.000 0.508 551 S N 2.313 118.128 115.700 0.191 0.000 2.400 551 S HA -0.208 4.282 4.470 0.033 0.000 0.232 551 S C 2.307 176.967 174.600 0.100 0.000 1.025 551 S CA 1.402 59.670 58.200 0.115 0.000 0.993 551 S CB -0.090 63.155 63.200 0.074 0.000 0.808 551 S HN 0.788 nan 8.310 nan 0.000 0.478 552 S N 1.621 117.389 115.700 0.112 0.000 2.474 552 S HA 0.006 4.496 4.470 0.033 0.000 0.235 552 S C 0.537 175.199 174.600 0.102 0.000 0.997 552 S CA 0.191 58.444 58.200 0.089 0.000 0.949 552 S CB -0.421 62.824 63.200 0.075 0.000 0.766 552 S HN 0.312 nan 8.310 nan 0.000 0.517 553 N N 3.344 122.128 118.700 0.140 0.000 2.497 553 N HA 0.272 5.032 4.740 0.033 0.000 0.271 553 N C -2.046 173.503 175.510 0.064 0.000 1.142 553 N CA -1.793 51.326 53.050 0.115 0.000 0.965 553 N CB 1.151 39.723 38.487 0.141 0.000 1.077 553 N HN 0.107 nan 8.380 nan 0.000 0.462 554 P HA -0.075 nan 4.420 nan 0.000 0.217 554 P C 0.727 178.043 177.300 0.027 0.000 1.151 554 P CA 1.163 64.273 63.100 0.017 0.000 0.828 554 P CB 0.219 31.916 31.700 -0.006 0.000 0.788 555 Y N -1.676 118.535 120.300 -0.149 0.000 2.447 555 Y HA 0.183 4.752 4.550 0.031 0.000 0.286 555 Y C 0.903 176.621 175.900 -0.302 0.000 1.153 555 Y CA 0.508 58.460 58.100 -0.246 0.000 1.241 555 Y CB -0.323 37.826 38.460 -0.517 0.000 1.284 555 Y HN -0.151 nan 8.280 nan 0.000 0.520 556 H N 2.056 121.106 119.070 -0.033 0.000 3.268 556 H HA 0.161 4.738 4.556 0.035 0.000 0.213 556 H C -0.797 174.535 175.328 0.006 0.000 1.858 556 H CA -0.178 55.788 56.048 -0.136 0.000 1.386 556 H CB -0.955 28.509 29.762 -0.497 0.000 1.734 556 H HN 0.401 nan 8.280 nan 0.000 0.612 557 N N -1.756 116.987 118.700 0.071 0.000 2.815 557 N HA 0.092 4.851 4.740 0.033 0.000 0.315 557 N C 1.062 176.529 175.510 -0.071 0.000 1.320 557 N CA -0.441 52.673 53.050 0.106 0.000 0.846 557 N CB 0.608 39.130 38.487 0.058 0.000 1.344 557 N HN 0.055 nan 8.380 nan 0.000 0.593 558 S N -1.918 113.684 115.700 -0.164 0.000 2.469 558 S HA -0.157 4.333 4.470 0.033 0.000 0.238 558 S C 1.144 175.531 174.600 -0.354 0.000 0.998 558 S CA 1.295 59.188 58.200 -0.511 0.000 0.957 558 S CB -1.187 61.832 63.200 -0.302 0.000 0.764 558 S HN 0.628 nan 8.310 nan 0.000 0.514 559 T N 1.121 115.573 114.554 -0.170 0.000 2.821 559 T HA -0.080 4.290 4.350 0.033 0.000 0.267 559 T C 1.601 176.263 174.700 -0.063 0.000 1.046 559 T CA 1.651 63.690 62.100 -0.102 0.000 1.139 559 T CB -0.597 68.252 68.868 -0.031 0.000 0.871 559 T HN 0.806 nan 8.240 nan 0.000 0.454 560 H N 1.272 120.219 119.070 -0.204 0.000 2.353 560 H HA 0.007 4.582 4.556 0.031 0.000 0.300 560 H C 2.483 177.638 175.328 -0.289 0.000 1.090 560 H CA 1.866 57.681 56.048 -0.390 0.000 1.327 560 H CB -0.587 28.808 29.762 -0.612 0.000 1.383 560 H HN 0.237 nan 8.280 nan 0.000 0.508 561 S N -0.458 114.933 115.700 -0.515 0.000 2.356 561 S HA -0.151 4.338 4.470 0.033 0.000 0.223 561 S C 2.437 176.840 174.600 -0.329 0.000 1.032 561 S CA 1.364 59.277 58.200 -0.478 0.000 1.005 561 S CB -0.877 61.852 63.200 -0.786 0.000 0.867 561 S HN 0.658 nan 8.310 nan 0.000 0.449 562 A N 0.863 123.507 122.820 -0.293 0.000 1.933 562 A HA -0.132 4.208 4.320 0.033 0.000 0.218 562 A C 1.899 179.397 177.584 -0.144 0.000 1.175 562 A CA 2.155 54.086 52.037 -0.176 0.000 0.628 562 A CB -1.200 17.715 19.000 -0.142 0.000 0.814 562 A HN 0.710 nan 8.150 nan 0.000 0.444 563 D N -0.580 119.704 120.400 -0.193 0.000 2.097 563 D HA -0.114 4.545 4.640 0.033 0.000 0.195 563 D C 1.738 177.918 176.300 -0.200 0.000 0.989 563 D CA 1.552 55.444 54.000 -0.179 0.000 0.827 563 D CB -0.113 40.557 40.800 -0.217 0.000 0.966 563 D HN 0.132 nan 8.370 nan 0.000 0.456 564 V N 0.480 120.206 119.914 -0.313 0.000 2.407 564 V HA -0.166 3.974 4.120 0.033 0.000 0.248 564 V C 2.463 178.458 176.094 -0.164 0.000 1.055 564 V CA 1.387 63.529 62.300 -0.263 0.000 1.049 564 V CB -0.520 31.079 31.823 -0.373 0.000 0.662 564 V HN 0.305 nan 8.190 nan 0.000 0.455 565 L N -0.184 120.965 121.223 -0.123 0.000 2.046 565 L HA -0.197 4.163 4.340 0.033 0.000 0.208 565 L C 2.469 179.303 176.870 -0.060 0.000 1.077 565 L CA 2.197 57.002 54.840 -0.058 0.000 0.747 565 L CB -0.998 41.056 42.059 -0.009 0.000 0.896 565 L HN 0.480 nan 8.230 nan 0.000 0.432 566 H N -0.442 118.530 119.070 -0.164 0.000 2.353 566 H HA -0.120 4.456 4.556 0.033 0.000 0.300 566 H C 1.899 177.132 175.328 -0.158 0.000 1.090 566 H CA 1.499 57.428 56.048 -0.198 0.000 1.327 566 H CB 0.274 29.861 29.762 -0.293 0.000 1.383 566 H HN 0.489 nan 8.280 nan 0.000 0.508 567 A N 0.098 122.771 122.820 -0.247 0.000 1.969 567 A HA -0.114 4.226 4.320 0.033 0.000 0.218 567 A C 2.588 179.889 177.584 -0.472 0.000 1.169 567 A CA 1.757 53.609 52.037 -0.307 0.000 0.635 567 A CB -0.854 18.074 19.000 -0.120 0.000 0.810 567 A HN 0.508 nan 8.150 nan 0.000 0.445 568 T N 0.296 114.720 114.554 -0.217 0.000 2.708 568 T HA -0.012 4.358 4.350 0.033 0.000 0.266 568 T C 2.244 176.915 174.700 -0.049 0.000 1.037 568 T CA 1.546 63.605 62.100 -0.068 0.000 1.146 568 T CB -0.418 68.410 68.868 -0.067 0.000 0.865 568 T HN 0.581 nan 8.240 nan 0.000 0.435 569 A N 0.456 123.211 122.820 -0.110 0.000 1.902 569 A HA -0.093 4.247 4.320 0.033 0.000 0.217 569 A C 2.090 179.739 177.584 0.108 0.000 1.181 569 A CA 1.478 53.504 52.037 -0.018 0.000 0.623 569 A CB -1.044 17.975 19.000 0.032 0.000 0.818 569 A HN 0.595 nan 8.150 nan 0.000 0.443 570 Y N -0.469 119.738 120.300 -0.156 0.000 2.224 570 Y HA -0.224 4.345 4.550 0.032 0.000 0.289 570 Y C 1.913 177.869 175.900 0.092 0.000 1.146 570 Y CA 1.873 59.921 58.100 -0.087 0.000 1.182 570 Y CB -0.362 38.017 38.460 -0.135 0.000 0.983 570 Y HN 0.350 nan 8.280 nan 0.000 0.524 571 F N -0.902 119.187 119.950 0.232 0.000 2.163 571 F HA -0.179 4.367 4.527 0.031 0.000 0.297 571 F C 2.118 177.962 175.800 0.073 0.000 1.094 571 F CA 0.464 58.572 58.000 0.181 0.000 1.290 571 F CB -0.317 38.925 39.000 0.403 0.000 1.017 571 F HN -0.027 nan 8.300 nan 0.000 0.483 572 L N -0.641 120.755 121.223 0.287 0.000 2.131 572 L HA -0.204 4.155 4.340 0.033 0.000 0.210 572 L C 2.139 179.100 176.870 0.152 0.000 1.092 572 L CA 0.941 55.907 54.840 0.211 0.000 0.759 572 L CB -0.651 41.528 42.059 0.200 0.000 0.903 572 L HN 0.027 nan 8.230 nan 0.000 0.435 573 S N -1.188 114.572 115.700 0.100 0.000 2.607 573 S HA 0.013 4.503 4.470 0.033 0.000 0.224 573 S C 0.706 175.228 174.600 -0.130 0.000 0.969 573 S CA 0.431 58.610 58.200 -0.035 0.000 0.927 573 S CB -0.114 63.032 63.200 -0.090 0.000 0.772 573 S HN 0.169 nan 8.310 nan 0.000 0.533 574 K N 1.835 122.160 120.400 -0.126 0.000 2.249 574 K HA 0.192 4.531 4.320 0.033 0.000 0.280 574 K C 0.855 177.356 176.600 -0.164 0.000 1.033 574 K CA -0.106 56.070 56.287 -0.185 0.000 0.946 574 K CB 0.750 33.124 32.500 -0.210 0.000 1.005 574 K HN 0.038 nan 8.250 nan 0.000 0.469 575 E N 1.786 121.880 120.200 -0.177 0.000 2.055 575 E HA -0.279 4.090 4.350 0.033 0.000 0.209 575 E C 1.759 178.248 176.600 -0.185 0.000 1.036 575 E CA 1.745 58.050 56.400 -0.159 0.000 0.849 575 E CB -0.250 29.356 29.700 -0.156 0.000 0.767 575 E HN 0.475 nan 8.360 nan 0.000 0.461 576 R N 0.554 120.888 120.500 -0.276 0.000 2.119 576 R HA -0.144 4.215 4.340 0.033 0.000 0.246 576 R C 1.992 178.121 176.300 -0.285 0.000 1.146 576 R CA 1.549 57.419 56.100 -0.384 0.000 0.962 576 R CB -0.506 29.373 30.300 -0.702 0.000 0.863 576 R HN 0.213 nan 8.270 nan 0.000 0.442 577 I N 0.526 120.969 120.570 -0.213 0.000 2.286 577 I HA -0.154 4.036 4.170 0.033 0.000 0.245 577 I C 1.948 178.058 176.117 -0.011 0.000 1.104 577 I CA 1.376 62.646 61.300 -0.051 0.000 1.397 577 I CB -1.006 37.011 38.000 0.028 0.000 1.072 577 I HN 0.218 nan 8.210 nan 0.000 0.417 578 K N 0.959 121.336 120.400 -0.039 0.000 2.097 578 K HA -0.152 4.188 4.320 0.033 0.000 0.206 578 K C 1.659 178.243 176.600 -0.027 0.000 1.049 578 K CA 1.193 57.466 56.287 -0.024 0.000 0.933 578 K CB -0.096 32.376 32.500 -0.047 0.000 0.717 578 K HN 0.412 nan 8.250 nan 0.000 0.442 579 E N -0.317 119.852 120.200 -0.052 0.000 2.511 579 E HA -0.040 4.329 4.350 0.033 0.000 0.196 579 E C 0.785 177.375 176.600 -0.016 0.000 1.066 579 E CA 0.624 56.998 56.400 -0.043 0.000 0.871 579 E CB 0.378 30.036 29.700 -0.070 0.000 0.863 579 E HN 0.237 nan 8.360 nan 0.000 0.520 580 T N -0.267 114.292 114.554 0.007 0.000 3.115 580 T HA 0.183 4.552 4.350 0.033 0.000 0.256 580 T C 0.635 175.374 174.700 0.065 0.000 0.970 580 T CA -0.161 61.971 62.100 0.054 0.000 1.010 580 T CB 0.556 69.496 68.868 0.120 0.000 1.151 580 T HN -0.055 nan 8.240 nan 0.000 0.479 581 L N 2.079 123.340 121.223 0.064 0.000 2.379 581 L HA 0.464 4.823 4.340 0.033 0.000 0.269 581 L C -0.255 176.635 176.870 0.033 0.000 1.084 581 L CA -0.839 54.035 54.840 0.057 0.000 0.802 581 L CB 0.718 42.818 42.059 0.069 0.000 1.175 581 L HN 0.124 nan 8.230 nan 0.000 0.448 582 D N 2.094 122.509 120.400 0.025 0.000 2.253 582 D HA 0.181 4.841 4.640 0.033 0.000 0.249 582 D C -1.483 174.809 176.300 -0.013 0.000 1.049 582 D CA -1.453 52.559 54.000 0.019 0.000 0.929 582 D CB 1.633 42.453 40.800 0.032 0.000 1.176 582 D HN 0.284 nan 8.370 nan 0.000 0.437 583 P HA -0.175 nan 4.420 nan 0.000 0.217 583 P C 1.648 178.762 177.300 -0.310 0.000 1.148 583 P CA 0.933 63.962 63.100 -0.119 0.000 0.834 583 P CB 0.486 32.163 31.700 -0.038 0.000 0.783 584 I N -0.277 120.191 120.570 -0.170 0.000 2.546 584 I HA -0.146 4.044 4.170 0.033 0.000 0.255 584 I C 1.447 177.482 176.117 -0.137 0.000 1.163 584 I CA 1.384 62.583 61.300 -0.169 0.000 1.457 584 I CB -0.157 37.905 38.000 0.103 0.000 1.092 584 I HN -0.192 nan 8.210 nan 0.000 0.434 585 D N 0.803 121.151 120.400 -0.085 0.000 2.149 585 D HA -0.166 4.494 4.640 0.033 0.000 0.201 585 D C 1.928 178.170 176.300 -0.096 0.000 0.972 585 D CA 1.070 55.037 54.000 -0.056 0.000 0.835 585 D CB -0.139 40.655 40.800 -0.009 0.000 0.966 585 D HN 0.502 nan 8.370 nan 0.000 0.476 586 E N 0.629 120.751 120.200 -0.130 0.000 2.058 586 E HA -0.121 4.249 4.350 0.033 0.000 0.194 586 E C 2.363 178.786 176.600 -0.295 0.000 0.997 586 E CA 0.723 57.020 56.400 -0.172 0.000 0.801 586 E CB 0.067 29.704 29.700 -0.106 0.000 0.746 586 E HN 0.068 nan 8.360 nan 0.000 0.450 587 V N 1.561 121.259 119.914 -0.361 0.000 2.287 587 V HA -0.299 3.840 4.120 0.033 0.000 0.248 587 V C 2.389 178.350 176.094 -0.221 0.000 1.053 587 V CA 1.906 63.971 62.300 -0.392 0.000 1.027 587 V CB -0.844 30.689 31.823 -0.484 0.000 0.646 587 V HN 0.321 nan 8.190 nan 0.000 0.447 588 A N 0.036 122.775 122.820 -0.134 0.000 1.908 588 A HA -0.149 4.191 4.320 0.033 0.000 0.218 588 A C 2.438 179.999 177.584 -0.038 0.000 1.181 588 A CA 2.308 54.321 52.037 -0.040 0.000 0.627 588 A CB -0.852 18.134 19.000 -0.024 0.000 0.818 588 A HN 0.585 nan 8.150 nan 0.000 0.445 589 A N -0.332 122.437 122.820 -0.085 0.000 1.877 589 A HA -0.039 4.301 4.320 0.033 0.000 0.216 589 A C 2.180 179.708 177.584 -0.094 0.000 1.186 589 A CA 1.535 53.526 52.037 -0.077 0.000 0.620 589 A CB -0.659 18.294 19.000 -0.078 0.000 0.822 589 A HN 0.468 nan 8.150 nan 0.000 0.443 590 L N -0.676 120.422 121.223 -0.209 0.000 2.083 590 L HA -0.153 4.206 4.340 0.033 0.000 0.209 590 L C 2.445 179.353 176.870 0.065 0.000 1.083 590 L CA 1.102 55.814 54.840 -0.213 0.000 0.752 590 L CB -0.413 41.277 42.059 -0.614 0.000 0.899 590 L HN 0.383 nan 8.230 nan 0.000 0.433 591 I N -0.539 120.074 120.570 0.072 0.000 2.286 591 I HA -0.212 3.978 4.170 0.033 0.000 0.245 591 I C 2.781 179.080 176.117 0.303 0.000 1.104 591 I CA 0.925 62.427 61.300 0.336 0.000 1.397 591 I CB -0.378 37.772 38.000 0.251 0.000 1.072 591 I HN 0.173 nan 8.210 nan 0.000 0.417 592 A N 0.960 123.885 122.820 0.176 0.000 1.883 592 A HA -0.225 4.115 4.320 0.033 0.000 0.217 592 A C 2.550 180.238 177.584 0.172 0.000 1.186 592 A CA 2.044 54.178 52.037 0.162 0.000 0.624 592 A CB -0.921 18.132 19.000 0.087 0.000 0.822 592 A HN 0.428 nan 8.150 nan 0.000 0.444 593 A N -1.007 121.871 122.820 0.096 0.000 1.883 593 A HA -0.136 4.204 4.320 0.033 0.000 0.217 593 A C 2.321 180.039 177.584 0.224 0.000 1.186 593 A CA 2.469 54.535 52.037 0.050 0.000 0.624 593 A CB -1.446 17.536 19.000 -0.029 0.000 0.822 593 A HN 0.450 nan 8.150 nan 0.000 0.444 594 T N 0.497 115.181 114.554 0.216 0.000 2.720 594 T HA -0.142 4.227 4.350 0.033 0.000 0.268 594 T C 1.726 176.540 174.700 0.191 0.000 1.037 594 T CA 1.796 63.998 62.100 0.171 0.000 1.144 594 T CB -0.502 68.509 68.868 0.239 0.000 0.864 594 T HN 0.752 nan 8.240 nan 0.000 0.444 595 I N -0.133 120.575 120.570 0.230 0.000 3.941 595 I HA 0.161 4.351 4.170 0.033 0.000 0.321 595 I C 2.307 178.491 176.117 0.112 0.000 1.284 595 I CA 0.114 61.505 61.300 0.151 0.000 1.226 595 I CB -0.577 37.496 38.000 0.122 0.000 1.045 595 I HN 0.236 nan 8.210 nan 0.000 0.420 596 H N 0.965 120.088 119.070 0.089 0.000 2.496 596 H HA -0.202 4.371 4.556 0.029 0.000 0.296 596 H C 0.186 175.409 175.328 -0.176 0.000 1.107 596 H CA 1.856 57.927 56.048 0.038 0.000 1.263 596 H CB -0.412 29.382 29.762 0.054 0.000 1.369 596 H HN 0.434 nan 8.280 nan 0.000 0.541 597 D N 0.755 120.685 120.400 -0.783 0.000 2.540 597 D HA 0.111 4.771 4.640 0.033 0.000 0.229 597 D C -0.011 175.763 176.300 -0.876 0.000 1.250 597 D CA -0.304 53.058 54.000 -1.063 0.000 0.817 597 D CB 0.779 41.330 40.800 -0.415 0.000 1.060 597 D HN 0.122 nan 8.370 nan 0.000 0.508 598 V N 1.674 121.088 119.914 -0.833 0.000 2.681 598 V HA -0.114 4.026 4.120 0.033 0.000 0.306 598 V C 0.734 176.563 176.094 -0.441 0.000 1.077 598 V CA 1.142 62.810 62.300 -1.052 0.000 1.224 598 V CB 0.442 31.895 31.823 -0.617 0.000 0.879 598 V HN 0.410 nan 8.190 nan 0.000 0.494 599 D N 3.059 123.182 120.400 -0.462 0.000 2.945 599 D HA -0.223 4.436 4.640 0.033 0.000 0.225 599 D C 0.187 176.391 176.300 -0.160 0.000 1.158 599 D CA 1.350 55.252 54.000 -0.163 0.000 0.805 599 D CB -1.387 39.458 40.800 0.075 0.000 1.098 599 D HN 0.924 nan 8.370 nan 0.000 0.426 600 H N 0.012 118.908 119.070 -0.289 0.000 2.964 600 H HA 0.152 4.729 4.556 0.035 0.000 0.328 600 H C -1.629 173.492 175.328 -0.346 0.000 1.030 600 H CA -0.278 55.691 56.048 -0.132 0.000 1.445 600 H CB 1.273 30.930 29.762 -0.175 0.000 1.449 600 H HN 0.124 nan 8.280 nan 0.000 0.581 601 P HA 0.109 nan 4.420 nan 0.000 0.255 601 P C 0.523 177.957 177.300 0.224 0.000 1.248 601 P CA 0.908 64.082 63.100 0.123 0.000 0.807 601 P CB 0.374 32.128 31.700 0.090 0.000 1.150 602 G N 0.380 109.438 108.800 0.431 0.000 2.160 602 G HA2 -0.209 3.771 3.960 0.033 0.000 0.251 602 G HA3 -0.209 3.771 3.960 0.033 0.000 0.251 602 G C 0.048 175.033 174.900 0.142 0.000 1.008 602 G CA -0.255 44.994 45.100 0.248 0.000 0.724 602 G HN 0.314 nan 8.290 nan 0.000 0.514 603 R N -0.130 120.453 120.500 0.139 0.000 2.795 603 R HA 0.663 5.023 4.340 0.033 0.000 0.275 603 R C 0.642 176.985 176.300 0.071 0.000 0.981 603 R CA 0.072 56.138 56.100 -0.056 0.000 0.917 603 R CB 1.043 31.168 30.300 -0.292 0.000 1.202 603 R HN 0.450 nan 8.270 nan 0.000 0.469 604 T N -1.198 113.403 114.554 0.078 0.000 2.816 604 T HA 0.151 4.521 4.350 0.033 0.000 0.282 604 T C 1.168 175.929 174.700 0.102 0.000 0.993 604 T CA -0.580 61.575 62.100 0.092 0.000 0.994 604 T CB 0.787 69.690 68.868 0.059 0.000 1.025 604 T HN 0.305 nan 8.240 nan 0.000 0.529 605 N N 0.977 119.712 118.700 0.058 0.000 2.120 605 N HA -0.138 4.622 4.740 0.033 0.000 0.188 605 N C 2.288 177.843 175.510 0.074 0.000 1.024 605 N CA 1.720 54.797 53.050 0.044 0.000 0.852 605 N CB -0.767 37.735 38.487 0.025 0.000 1.003 605 N HN 0.853 nan 8.380 nan 0.000 0.424 606 S N 0.172 115.923 115.700 0.085 0.000 2.399 606 S HA -0.136 4.354 4.470 0.033 0.000 0.231 606 S C 1.938 176.597 174.600 0.098 0.000 1.022 606 S CA 0.566 58.812 58.200 0.077 0.000 0.983 606 S CB -0.737 62.507 63.200 0.073 0.000 0.803 606 S HN 0.381 nan 8.310 nan 0.000 0.480 607 F N 2.424 122.376 119.950 0.004 0.000 2.128 607 F HA 0.174 4.719 4.527 0.030 0.000 0.295 607 F C 1.922 177.726 175.800 0.005 0.000 1.100 607 F CA 1.049 59.055 58.000 0.010 0.000 1.260 607 F CB -0.339 38.673 39.000 0.021 0.000 1.009 607 F HN 0.115 nan 8.300 nan 0.000 0.476 608 L N -0.515 120.806 121.223 0.164 0.000 2.079 608 L HA -0.294 4.065 4.340 0.033 0.000 0.210 608 L C 2.591 179.421 176.870 -0.067 0.000 1.081 608 L CA 1.265 56.129 54.840 0.039 0.000 0.752 608 L CB -1.148 40.956 42.059 0.076 0.000 0.896 608 L HN 0.324 nan 8.230 nan 0.000 0.433 609 C N -0.224 119.053 119.300 -0.039 0.000 2.462 609 C HA -0.098 4.382 4.460 0.033 0.000 0.278 609 C C 2.622 177.561 174.990 -0.086 0.000 1.253 609 C CA 0.512 59.505 59.018 -0.042 0.000 1.713 609 C CB -1.082 26.652 27.740 -0.010 0.000 2.049 609 C HN 0.573 nan 8.230 nan 0.000 0.477 610 N N 1.500 120.128 118.700 -0.119 0.000 2.205 610 N HA -0.093 4.667 4.740 0.033 0.000 0.186 610 N C 1.623 177.012 175.510 -0.202 0.000 1.015 610 N CA 1.657 54.620 53.050 -0.144 0.000 0.862 610 N CB -0.410 37.989 38.487 -0.147 0.000 0.986 610 N HN 0.592 nan 8.380 nan 0.000 0.429 611 A N -0.100 122.534 122.820 -0.310 0.000 2.178 611 A HA 0.363 4.702 4.320 0.033 0.000 0.211 611 A C 1.480 178.968 177.584 -0.160 0.000 1.157 611 A CA 0.840 52.697 52.037 -0.300 0.000 0.780 611 A CB -0.310 18.398 19.000 -0.486 0.000 0.828 611 A HN 0.295 nan 8.150 nan 0.000 0.476 612 G N 0.144 108.872 108.800 -0.121 0.000 2.176 612 G HA2 -0.225 3.754 3.960 0.033 0.000 0.252 612 G HA3 -0.225 3.754 3.960 0.033 0.000 0.252 612 G C 0.411 175.275 174.900 -0.060 0.000 1.024 612 G CA 0.815 45.871 45.100 -0.073 0.000 0.755 612 G HN 1.401 nan 8.290 nan 0.000 0.507 613 S N -0.318 115.343 115.700 -0.064 0.000 2.559 613 S HA 0.214 4.704 4.470 0.033 0.000 0.282 613 S C 1.915 176.497 174.600 -0.030 0.000 1.336 613 S CA 0.975 59.155 58.200 -0.034 0.000 1.037 613 S CB 0.495 63.691 63.200 -0.008 0.000 0.853 613 S HN 0.850 nan 8.310 nan 0.000 0.523 614 E N 3.388 123.570 120.200 -0.029 0.000 2.118 614 E HA -0.190 4.180 4.350 0.033 0.000 0.195 614 E C 1.900 178.468 176.600 -0.053 0.000 0.992 614 E CA 1.327 57.703 56.400 -0.041 0.000 0.804 614 E CB -0.462 29.216 29.700 -0.038 0.000 0.741 614 E HN 0.728 nan 8.360 nan 0.000 0.458 615 L N 0.746 121.939 121.223 -0.050 0.000 2.093 615 L HA -0.097 4.263 4.340 0.033 0.000 0.208 615 L C 2.749 179.658 176.870 0.064 0.000 1.085 615 L CA 0.932 55.761 54.840 -0.018 0.000 0.755 615 L CB -0.424 41.578 42.059 -0.094 0.000 0.904 615 L HN 0.275 nan 8.230 nan 0.000 0.435 616 A N 0.210 123.044 122.820 0.024 0.000 1.930 616 A HA -0.150 4.190 4.320 0.033 0.000 0.217 616 A C 2.174 179.770 177.584 0.020 0.000 1.175 616 A CA 1.331 53.390 52.037 0.036 0.000 0.627 616 A CB -0.523 18.479 19.000 0.003 0.000 0.815 616 A HN 0.359 nan 8.150 nan 0.000 0.443 617 I N -0.987 119.572 120.570 -0.018 0.000 2.286 617 I HA -0.177 4.013 4.170 0.033 0.000 0.245 617 I C 2.378 178.451 176.117 -0.074 0.000 1.104 617 I CA 0.883 62.160 61.300 -0.037 0.000 1.397 617 I CB -0.249 37.724 38.000 -0.044 0.000 1.072 617 I HN 0.353 nan 8.210 nan 0.000 0.417 618 L N 0.278 121.422 121.223 -0.132 0.000 2.083 618 L HA -0.201 4.159 4.340 0.033 0.000 0.209 618 L C 1.517 178.129 176.870 -0.429 0.000 1.083 618 L CA 2.069 56.724 54.840 -0.308 0.000 0.752 618 L CB -0.543 41.253 42.059 -0.437 0.000 0.899 618 L HN 0.195 nan 8.230 nan 0.000 0.433 619 Y N 0.186 120.475 120.300 -0.019 0.000 2.658 619 Y HA 0.281 4.845 4.550 0.023 0.000 0.276 619 Y C 0.727 176.622 175.900 -0.008 0.000 1.167 619 Y CA -0.807 57.286 58.100 -0.010 0.000 1.230 619 Y CB -0.591 37.861 38.460 -0.013 0.000 1.144 619 Y HN 0.205 nan 8.280 nan 0.000 0.529 620 N N 1.342 120.084 118.700 0.070 0.000 2.716 620 N HA -0.248 4.512 4.740 0.033 0.000 0.250 620 N C -0.733 174.812 175.510 0.058 0.000 1.033 620 N CA 1.410 54.489 53.050 0.048 0.000 0.727 620 N CB -1.026 37.486 38.487 0.041 0.000 0.950 620 N HN 0.509 nan 8.380 nan 0.000 0.541 621 D N -2.356 118.081 120.400 0.063 0.000 2.955 621 D HA -0.161 4.499 4.640 0.033 0.000 0.226 621 D C -0.457 175.874 176.300 0.052 0.000 1.178 621 D CA 1.582 55.611 54.000 0.048 0.000 0.808 621 D CB -1.564 39.252 40.800 0.027 0.000 1.099 621 D HN 0.446 nan 8.370 nan 0.000 0.421 622 T N -0.420 114.177 114.554 0.072 0.000 2.791 622 T HA 0.593 4.962 4.350 0.033 0.000 0.288 622 T C 0.705 175.420 174.700 0.026 0.000 0.999 622 T CA -0.011 62.121 62.100 0.054 0.000 0.952 622 T CB 1.855 70.760 68.868 0.062 0.000 0.938 622 T HN 0.367 nan 8.240 nan 0.000 0.444 623 A N 3.260 126.084 122.820 0.007 0.000 2.665 623 A HA -0.180 4.160 4.320 0.033 0.000 0.301 623 A C 1.713 179.225 177.584 -0.122 0.000 1.509 623 A CA 0.849 52.867 52.037 -0.031 0.000 0.789 623 A CB -2.400 16.588 19.000 -0.022 0.000 1.024 623 A HN 0.805 nan 8.150 nan 0.000 0.460 624 V N -0.348 119.513 119.914 -0.088 0.000 2.222 624 V HA -0.382 3.757 4.120 0.033 0.000 0.252 624 V C 2.534 178.457 176.094 -0.285 0.000 1.060 624 V CA 2.626 64.847 62.300 -0.131 0.000 1.027 624 V CB -0.710 31.099 31.823 -0.023 0.000 0.644 624 V HN 0.760 nan 8.190 nan 0.000 0.448 625 L N -0.717 120.353 121.223 -0.255 0.000 2.056 625 L HA -0.184 4.175 4.340 0.033 0.000 0.207 625 L C 2.664 179.119 176.870 -0.691 0.000 1.078 625 L CA 1.621 56.191 54.840 -0.450 0.000 0.749 625 L CB -0.657 41.190 42.059 -0.353 0.000 0.901 625 L HN 0.349 nan 8.230 nan 0.000 0.433 626 E N -0.041 119.986 120.200 -0.287 0.000 2.077 626 E HA -0.160 4.209 4.350 0.033 0.000 0.193 626 E C 2.335 178.823 176.600 -0.186 0.000 0.989 626 E CA 1.394 57.745 56.400 -0.082 0.000 0.800 626 E CB -0.220 29.505 29.700 0.041 0.000 0.746 626 E HN 0.247 nan 8.360 nan 0.000 0.452 627 S N -0.191 115.302 115.700 -0.345 0.000 2.368 627 S HA -0.207 4.282 4.470 0.033 0.000 0.225 627 S C 1.836 176.177 174.600 -0.432 0.000 1.030 627 S CA 1.508 59.435 58.200 -0.454 0.000 0.999 627 S CB -0.396 62.260 63.200 -0.908 0.000 0.844 627 S HN 0.396 nan 8.310 nan 0.000 0.459 628 H N 1.411 120.087 119.070 -0.657 0.000 2.353 628 H HA -0.080 4.493 4.556 0.028 0.000 0.300 628 H C 2.047 177.267 175.328 -0.180 0.000 1.090 628 H CA 1.972 57.821 56.048 -0.331 0.000 1.327 628 H CB -0.305 29.267 29.762 -0.316 0.000 1.383 628 H HN 0.431 nan 8.280 nan 0.000 0.508 629 H N -0.362 118.599 119.070 -0.181 0.000 2.321 629 H HA -0.013 4.564 4.556 0.034 0.000 0.300 629 H C 2.377 177.650 175.328 -0.092 0.000 1.087 629 H CA 1.347 57.271 56.048 -0.207 0.000 1.319 629 H CB -0.909 28.790 29.762 -0.105 0.000 1.379 629 H HN 0.542 nan 8.280 nan 0.000 0.501 630 A N 1.379 124.273 122.820 0.123 0.000 1.877 630 A HA -0.084 4.256 4.320 0.033 0.000 0.216 630 A C 2.733 180.503 177.584 0.311 0.000 1.186 630 A CA 2.018 54.195 52.037 0.234 0.000 0.620 630 A CB -0.947 18.184 19.000 0.219 0.000 0.822 630 A HN 0.444 nan 8.150 nan 0.000 0.443 631 A N -0.463 122.468 122.820 0.186 0.000 1.858 631 A HA -0.051 4.289 4.320 0.033 0.000 0.216 631 A C 2.162 179.860 177.584 0.189 0.000 1.190 631 A CA 1.790 53.966 52.037 0.230 0.000 0.617 631 A CB -0.814 18.337 19.000 0.251 0.000 0.827 631 A HN 0.772 nan 8.150 nan 0.000 0.443 632 L N -0.116 121.115 121.223 0.013 0.000 2.042 632 L HA -0.130 4.230 4.340 0.033 0.000 0.210 632 L C 2.659 179.542 176.870 0.021 0.000 1.076 632 L CA 2.278 57.093 54.840 -0.042 0.000 0.749 632 L CB -0.788 41.081 42.059 -0.316 0.000 0.893 632 L HN 0.378 nan 8.230 nan 0.000 0.432 633 A N -0.897 121.933 122.820 0.018 0.000 1.883 633 A HA -0.241 4.098 4.320 0.033 0.000 0.217 633 A C 2.147 179.767 177.584 0.059 0.000 1.186 633 A CA 2.172 54.210 52.037 0.003 0.000 0.624 633 A CB -1.189 17.798 19.000 -0.022 0.000 0.822 633 A HN 0.484 nan 8.150 nan 0.000 0.444 634 F N 0.091 120.171 119.950 0.217 0.000 2.234 634 F HA -0.144 4.404 4.527 0.036 0.000 0.299 634 F C 2.764 178.695 175.800 0.218 0.000 1.087 634 F CA 1.653 59.817 58.000 0.273 0.000 1.340 634 F CB -0.255 38.883 39.000 0.229 0.000 1.031 634 F HN 0.300 nan 8.300 nan 0.000 0.500 635 Q N 0.076 120.058 119.800 0.303 0.000 2.119 635 Q HA -0.164 4.196 4.340 0.033 0.000 0.201 635 Q C 2.255 178.352 176.000 0.162 0.000 0.972 635 Q CA 1.346 57.274 55.803 0.209 0.000 0.847 635 Q CB -0.312 28.519 28.738 0.156 0.000 0.903 635 Q HN 0.465 nan 8.270 nan 0.000 0.433 636 L N -0.118 121.183 121.223 0.130 0.000 2.109 636 L HA -0.118 4.241 4.340 0.033 0.000 0.207 636 L C 2.330 179.284 176.870 0.139 0.000 1.086 636 L CA 1.041 55.934 54.840 0.089 0.000 0.760 636 L CB -0.529 41.538 42.059 0.014 0.000 0.910 636 L HN 0.230 nan 8.230 nan 0.000 0.437 637 T N -1.175 113.509 114.554 0.217 0.000 2.701 637 T HA -0.148 4.222 4.350 0.033 0.000 0.263 637 T C 1.804 176.631 174.700 0.213 0.000 1.040 637 T CA 1.968 64.239 62.100 0.285 0.000 1.147 637 T CB -0.341 68.731 68.868 0.340 0.000 0.865 637 T HN 0.478 nan 8.240 nan 0.000 0.426 638 T N -0.518 114.190 114.554 0.256 0.000 3.129 638 T HA 0.244 4.613 4.350 0.033 0.000 0.251 638 T C 1.950 176.736 174.700 0.142 0.000 1.117 638 T CA 0.593 62.816 62.100 0.204 0.000 1.034 638 T CB -0.165 68.858 68.868 0.258 0.000 0.968 638 T HN 0.343 nan 8.240 nan 0.000 0.526 639 G N 0.453 109.334 108.800 0.135 0.000 2.880 639 G HA2 0.170 4.150 3.960 0.033 0.000 0.209 639 G HA3 0.170 4.150 3.960 0.033 0.000 0.209 639 G C -0.094 174.851 174.900 0.075 0.000 1.157 639 G CA -0.017 45.143 45.100 0.099 0.000 0.779 639 G HN 0.549 nan 8.290 nan 0.000 0.539 640 D N -0.842 119.602 120.400 0.075 0.000 2.890 640 D HA 0.151 4.811 4.640 0.033 0.000 0.233 640 D C 0.307 176.636 176.300 0.049 0.000 1.306 640 D CA -0.656 53.377 54.000 0.055 0.000 0.929 640 D CB 1.260 42.090 40.800 0.050 0.000 1.512 640 D HN -0.175 nan 8.370 nan 0.000 0.568 641 D N 2.580 123.002 120.400 0.036 0.000 2.172 641 D HA -0.214 4.446 4.640 0.033 0.000 0.196 641 D C 1.504 177.816 176.300 0.021 0.000 0.999 641 D CA 1.308 55.323 54.000 0.025 0.000 0.856 641 D CB 0.345 41.157 40.800 0.019 0.000 0.934 641 D HN 0.621 nan 8.370 nan 0.000 0.453 642 K N -0.130 120.285 120.400 0.025 0.000 2.366 642 K HA 0.034 4.374 4.320 0.033 0.000 0.198 642 K C 2.003 178.625 176.600 0.037 0.000 1.044 642 K CA 0.530 56.831 56.287 0.023 0.000 0.973 642 K CB 0.062 32.575 32.500 0.021 0.000 0.767 642 K HN 0.136 nan 8.250 nan 0.000 0.475 643 C N 0.840 120.174 119.300 0.056 0.000 2.558 643 C HA 0.109 4.589 4.460 0.033 0.000 0.288 643 C C 1.001 176.038 174.990 0.079 0.000 1.338 643 C CA -0.543 58.543 59.018 0.113 0.000 1.760 643 C CB -1.034 26.787 27.740 0.136 0.000 2.159 643 C HN 0.508 nan 8.230 nan 0.000 0.518 644 N N 2.503 121.216 118.700 0.021 0.000 2.416 644 N HA 0.025 4.785 4.740 0.033 0.000 0.291 644 N C 1.017 176.408 175.510 -0.198 0.000 1.257 644 N CA -0.004 53.012 53.050 -0.057 0.000 1.043 644 N CB -0.162 38.331 38.487 0.011 0.000 1.441 644 N HN 0.629 nan 8.380 nan 0.000 0.490 645 I N -1.438 118.832 120.570 -0.500 0.000 3.334 645 I HA 0.001 4.190 4.170 0.033 0.000 0.282 645 I C 0.065 175.905 176.117 -0.461 0.000 1.313 645 I CA 0.844 61.803 61.300 -0.567 0.000 1.396 645 I CB -0.269 37.168 38.000 -0.939 0.000 1.054 645 I HN 0.152 nan 8.210 nan 0.000 0.495 646 F N 1.126 121.003 119.950 -0.121 0.000 2.695 646 F HA 0.288 4.837 4.527 0.036 0.000 0.303 646 F C 2.195 177.895 175.800 -0.167 0.000 1.091 646 F CA -0.460 57.471 58.000 -0.114 0.000 1.300 646 F CB -0.449 38.459 39.000 -0.153 0.000 1.071 646 F HN -0.009 nan 8.300 nan 0.000 0.578 647 K N 0.955 121.363 120.400 0.013 0.000 2.044 647 K HA -0.187 4.153 4.320 0.033 0.000 0.210 647 K C 0.639 177.239 176.600 -0.001 0.000 1.049 647 K CA 1.748 58.027 56.287 -0.013 0.000 0.927 647 K CB -0.117 32.377 32.500 -0.011 0.000 0.713 647 K HN 0.154 nan 8.250 nan 0.000 0.443 648 N N 0.733 119.452 118.700 0.031 0.000 2.389 648 N HA 0.081 4.840 4.740 0.033 0.000 0.237 648 N C -0.385 175.180 175.510 0.092 0.000 1.148 648 N CA 0.341 53.422 53.050 0.051 0.000 0.854 648 N CB 0.343 38.870 38.487 0.066 0.000 1.115 648 N HN 0.260 nan 8.380 nan 0.000 0.492 649 M N 0.213 119.857 119.600 0.074 0.000 2.537 649 M HA 0.235 4.735 4.480 0.033 0.000 0.324 649 M C 0.133 176.477 176.300 0.072 0.000 1.187 649 M CA -0.531 54.826 55.300 0.095 0.000 0.993 649 M CB 1.863 34.554 32.600 0.153 0.000 1.666 649 M HN -0.097 nan 8.290 nan 0.000 0.461 650 E N 1.497 121.740 120.200 0.072 0.000 2.223 650 E HA 0.160 4.530 4.350 0.033 0.000 0.282 650 E C 0.435 177.090 176.600 0.092 0.000 1.046 650 E CA -0.187 56.249 56.400 0.060 0.000 0.857 650 E CB 1.062 30.785 29.700 0.038 0.000 1.055 650 E HN 0.563 nan 8.360 nan 0.000 0.409 651 R N 2.427 122.982 120.500 0.091 0.000 2.265 651 R HA -0.315 4.044 4.340 0.033 0.000 0.256 651 R C 1.605 177.975 176.300 0.116 0.000 1.120 651 R CA 2.167 58.343 56.100 0.127 0.000 0.956 651 R CB -0.269 30.079 30.300 0.081 0.000 0.925 651 R HN 0.571 nan 8.270 nan 0.000 0.448 652 N N 0.239 118.977 118.700 0.064 0.000 2.084 652 N HA -0.149 4.610 4.740 0.033 0.000 0.190 652 N C 1.338 176.867 175.510 0.032 0.000 1.030 652 N CA 1.442 54.513 53.050 0.034 0.000 0.849 652 N CB -0.427 38.073 38.487 0.023 0.000 1.012 652 N HN 0.312 nan 8.380 nan 0.000 0.423 653 D N 0.323 120.755 120.400 0.052 0.000 2.104 653 D HA -0.180 4.480 4.640 0.033 0.000 0.194 653 D C 1.895 178.241 176.300 0.076 0.000 0.994 653 D CA 0.898 54.933 54.000 0.058 0.000 0.830 653 D CB -0.429 40.394 40.800 0.037 0.000 0.959 653 D HN 0.292 nan 8.370 nan 0.000 0.452 654 Y N 2.116 122.409 120.300 -0.011 0.000 2.128 654 Y HA -0.218 4.354 4.550 0.038 0.000 0.284 654 Y C 2.485 178.330 175.900 -0.091 0.000 1.154 654 Y CA 1.812 59.878 58.100 -0.056 0.000 1.149 654 Y CB -0.361 38.073 38.460 -0.044 0.000 0.976 654 Y HN -0.198 nan 8.280 nan 0.000 0.505 655 R N -0.597 119.748 120.500 -0.258 0.000 2.103 655 R HA -0.164 4.196 4.340 0.033 0.000 0.242 655 R C 2.038 178.166 176.300 -0.286 0.000 1.142 655 R CA 2.262 58.159 56.100 -0.338 0.000 0.960 655 R CB -0.541 29.687 30.300 -0.120 0.000 0.858 655 R HN 0.367 nan 8.270 nan 0.000 0.439 656 T N 1.128 115.586 114.554 -0.159 0.000 2.857 656 T HA -0.094 4.276 4.350 0.033 0.000 0.266 656 T C 1.547 176.179 174.700 -0.113 0.000 1.048 656 T CA 1.036 63.074 62.100 -0.103 0.000 1.139 656 T CB -0.149 68.700 68.868 -0.032 0.000 0.874 656 T HN 0.144 nan 8.240 nan 0.000 0.455 657 L N 1.659 122.810 121.223 -0.122 0.000 2.056 657 L HA 0.083 4.443 4.340 0.033 0.000 0.207 657 L C 2.471 179.246 176.870 -0.158 0.000 1.078 657 L CA 1.698 56.486 54.840 -0.086 0.000 0.749 657 L CB -0.572 41.485 42.059 -0.002 0.000 0.901 657 L HN 0.076 nan 8.230 nan 0.000 0.433 658 R N -0.826 119.445 120.500 -0.382 0.000 2.081 658 R HA -0.228 4.131 4.340 0.033 0.000 0.235 658 R C 2.378 178.541 176.300 -0.229 0.000 1.131 658 R CA 1.927 57.797 56.100 -0.383 0.000 0.960 658 R CB -0.426 29.342 30.300 -0.887 0.000 0.856 658 R HN 0.617 nan 8.270 nan 0.000 0.436 659 Q N -0.475 119.188 119.800 -0.227 0.000 2.084 659 Q HA -0.109 4.251 4.340 0.033 0.000 0.202 659 Q C 1.905 177.866 176.000 -0.065 0.000 0.978 659 Q CA 1.784 57.503 55.803 -0.140 0.000 0.844 659 Q CB -0.257 28.408 28.738 -0.122 0.000 0.898 659 Q HN 0.548 nan 8.270 nan 0.000 0.426 660 G N 0.978 109.747 108.800 -0.051 0.000 2.418 660 G HA2 -0.226 3.753 3.960 0.033 0.000 0.217 660 G HA3 -0.226 3.753 3.960 0.033 0.000 0.217 660 G C 1.393 176.303 174.900 0.018 0.000 1.158 660 G CA 0.862 45.952 45.100 -0.017 0.000 0.771 660 G HN 0.355 nan 8.290 nan 0.000 0.545 661 I N 0.519 121.124 120.570 0.059 0.000 2.179 661 I HA -0.146 4.043 4.170 0.033 0.000 0.242 661 I C 2.689 178.900 176.117 0.155 0.000 1.088 661 I CA 0.863 62.247 61.300 0.139 0.000 1.357 661 I CB -0.231 37.927 38.000 0.263 0.000 1.051 661 I HN 0.140 nan 8.210 nan 0.000 0.409 662 I N 0.744 121.400 120.570 0.143 0.000 2.163 662 I HA -0.348 3.841 4.170 0.033 0.000 0.243 662 I C 2.258 178.413 176.117 0.063 0.000 1.085 662 I CA 1.922 63.290 61.300 0.113 0.000 1.347 662 I CB -0.485 37.523 38.000 0.013 0.000 1.044 662 I HN 0.297 nan 8.210 nan 0.000 0.408 663 D N 0.769 121.184 120.400 0.026 0.000 2.104 663 D HA -0.233 4.426 4.640 0.033 0.000 0.194 663 D C 2.333 178.629 176.300 -0.007 0.000 0.994 663 D CA 1.659 55.663 54.000 0.007 0.000 0.830 663 D CB 0.028 40.823 40.800 -0.009 0.000 0.959 663 D HN 0.190 nan 8.370 nan 0.000 0.452 664 M N -0.571 119.029 119.600 -0.000 0.000 2.117 664 M HA -0.128 4.372 4.480 0.033 0.000 0.262 664 M C 2.224 178.532 176.300 0.012 0.000 1.065 664 M CA 0.784 56.070 55.300 -0.024 0.000 1.114 664 M CB -0.041 32.550 32.600 -0.015 0.000 1.361 664 M HN 0.017 nan 8.290 nan 0.000 0.408 665 V N 0.738 120.700 119.914 0.079 0.000 2.343 665 V HA -0.251 3.888 4.120 0.033 0.000 0.247 665 V C 2.256 178.418 176.094 0.114 0.000 1.051 665 V CA 1.581 63.962 62.300 0.135 0.000 1.036 665 V CB -0.629 31.304 31.823 0.183 0.000 0.654 665 V HN 0.470 nan 8.190 nan 0.000 0.451 666 L N 0.140 121.410 121.223 0.079 0.000 2.201 666 L HA -0.097 4.262 4.340 0.033 0.000 0.212 666 L C 2.544 179.461 176.870 0.079 0.000 1.105 666 L CA 1.269 56.152 54.840 0.072 0.000 0.775 666 L CB -0.657 41.436 42.059 0.057 0.000 0.913 666 L HN 0.372 nan 8.230 nan 0.000 0.440 667 A N -0.220 122.605 122.820 0.009 0.000 2.216 667 A HA -0.130 4.210 4.320 0.033 0.000 0.214 667 A C 2.207 179.774 177.584 -0.028 0.000 1.160 667 A CA 1.577 53.549 52.037 -0.108 0.000 0.725 667 A CB -0.716 18.056 19.000 -0.380 0.000 0.784 667 A HN 0.518 nan 8.150 nan 0.000 0.472 668 T N -2.134 112.449 114.554 0.049 0.000 3.113 668 T HA 0.055 4.425 4.350 0.033 0.000 0.256 668 T C 0.630 175.412 174.700 0.137 0.000 1.131 668 T CA 0.391 62.548 62.100 0.095 0.000 1.074 668 T CB -0.356 68.612 68.868 0.167 0.000 0.944 668 T HN 0.588 nan 8.240 nan 0.000 0.516 669 E N 1.028 121.313 120.200 0.141 0.000 2.351 669 E HA 0.039 4.408 4.350 0.033 0.000 0.266 669 E C 0.983 177.672 176.600 0.148 0.000 1.031 669 E CA -0.443 56.037 56.400 0.133 0.000 0.911 669 E CB 0.428 30.196 29.700 0.114 0.000 0.986 669 E HN 0.072 nan 8.360 nan 0.000 0.446 670 M N 3.028 122.701 119.600 0.122 0.000 2.279 670 M HA -0.124 4.375 4.480 0.033 0.000 0.264 670 M C 2.172 178.594 176.300 0.202 0.000 1.062 670 M CA 1.687 57.060 55.300 0.122 0.000 1.099 670 M CB -1.444 31.160 32.600 0.007 0.000 1.394 670 M HN 0.692 nan 8.290 nan 0.000 0.426 671 T N -1.955 112.707 114.554 0.180 0.000 2.977 671 T HA -0.109 4.260 4.350 0.033 0.000 0.271 671 T C 1.462 176.278 174.700 0.193 0.000 1.105 671 T CA 0.933 63.154 62.100 0.203 0.000 1.116 671 T CB -0.109 68.846 68.868 0.145 0.000 0.878 671 T HN 0.141 nan 8.240 nan 0.000 0.509 672 K N 0.138 120.627 120.400 0.149 0.000 2.387 672 K HA 0.179 4.519 4.320 0.033 0.000 0.198 672 K C 1.482 178.108 176.600 0.043 0.000 1.022 672 K CA 0.185 56.492 56.287 0.033 0.000 1.128 672 K CB -0.393 32.074 32.500 -0.056 0.000 0.853 672 K HN 0.597 nan 8.250 nan 0.000 0.523 673 H N 0.852 119.956 119.070 0.057 0.000 2.255 673 H HA -0.179 4.396 4.556 0.031 0.000 0.290 673 H C 1.420 176.654 175.328 -0.157 0.000 1.087 673 H CA 2.418 58.429 56.048 -0.061 0.000 1.213 673 H CB -0.280 29.390 29.762 -0.154 0.000 1.349 673 H HN 0.128 nan 8.280 nan 0.000 0.487 674 F N 0.550 120.521 119.950 0.034 0.000 2.186 674 F HA -0.100 4.445 4.527 0.030 0.000 0.299 674 F C 2.862 178.596 175.800 -0.109 0.000 1.090 674 F CA 1.362 59.312 58.000 -0.083 0.000 1.307 674 F CB -0.314 38.698 39.000 0.020 0.000 1.019 674 F HN 0.383 nan 8.300 nan 0.000 0.489 675 E N -0.160 120.061 120.200 0.035 0.000 2.058 675 E HA -0.250 4.120 4.350 0.033 0.000 0.194 675 E C 2.145 178.682 176.600 -0.105 0.000 0.997 675 E CA 1.584 57.940 56.400 -0.073 0.000 0.801 675 E CB -0.168 29.417 29.700 -0.192 0.000 0.746 675 E HN 0.448 nan 8.360 nan 0.000 0.450 676 H N -0.210 118.822 119.070 -0.062 0.000 2.357 676 H HA -0.076 4.492 4.556 0.021 0.000 0.301 676 H C 2.367 177.626 175.328 -0.115 0.000 1.082 676 H CA 1.435 57.427 56.048 -0.094 0.000 1.342 676 H CB -0.273 29.409 29.762 -0.133 0.000 1.389 676 H HN 0.102 nan 8.280 nan 0.000 0.511 677 V N 1.772 121.625 119.914 -0.101 0.000 2.307 677 V HA -0.211 3.929 4.120 0.033 0.000 0.245 677 V C 2.168 178.286 176.094 0.040 0.000 1.045 677 V CA 1.583 63.814 62.300 -0.115 0.000 1.024 677 V CB -0.312 31.333 31.823 -0.298 0.000 0.651 677 V HN 0.441 nan 8.190 nan 0.000 0.449 678 N N 0.377 119.097 118.700 0.034 0.000 2.166 678 N HA -0.164 4.596 4.740 0.033 0.000 0.186 678 N C 1.834 177.369 175.510 0.042 0.000 1.019 678 N CA 1.324 54.404 53.050 0.050 0.000 0.856 678 N CB -0.267 38.248 38.487 0.047 0.000 0.993 678 N HN 0.516 nan 8.380 nan 0.000 0.426 679 K N -0.047 120.382 120.400 0.048 0.000 2.097 679 K HA -0.092 4.248 4.320 0.033 0.000 0.206 679 K C 1.889 178.509 176.600 0.032 0.000 1.049 679 K CA 0.699 57.007 56.287 0.036 0.000 0.933 679 K CB -0.233 32.300 32.500 0.054 0.000 0.717 679 K HN 0.103 nan 8.250 nan 0.000 0.442 680 F N 1.306 121.214 119.950 -0.070 0.000 2.134 680 F HA -0.213 4.332 4.527 0.030 0.000 0.299 680 F C 1.879 177.610 175.800 -0.115 0.000 1.097 680 F CA 1.090 59.023 58.000 -0.112 0.000 1.264 680 F CB -0.212 38.712 39.000 -0.126 0.000 1.001 680 F HN -0.285 nan 8.300 nan 0.000 0.479 681 V N 1.062 120.983 119.914 0.012 0.000 2.295 681 V HA -0.328 3.811 4.120 0.033 0.000 0.246 681 V C 2.163 178.171 176.094 -0.143 0.000 1.049 681 V CA 2.249 64.509 62.300 -0.067 0.000 1.024 681 V CB -0.827 31.021 31.823 0.042 0.000 0.648 681 V HN 0.382 nan 8.190 nan 0.000 0.447 682 N N 0.044 118.688 118.700 -0.093 0.000 2.244 682 N HA -0.081 4.679 4.740 0.033 0.000 0.183 682 N C 1.904 177.339 175.510 -0.124 0.000 1.016 682 N CA 1.615 54.612 53.050 -0.088 0.000 0.866 682 N CB -0.087 38.370 38.487 -0.049 0.000 0.980 682 N HN 0.421 nan 8.380 nan 0.000 0.430 683 S N -0.314 115.285 115.700 -0.169 0.000 2.502 683 S HA 0.248 4.737 4.470 0.033 0.000 0.215 683 S C 1.527 175.962 174.600 -0.276 0.000 1.009 683 S CA -0.084 58.009 58.200 -0.177 0.000 0.908 683 S CB 0.766 63.888 63.200 -0.131 0.000 0.801 683 S HN 0.139 nan 8.310 nan 0.000 0.505 684 I N 1.571 121.856 120.570 -0.476 0.000 3.523 684 I HA 0.172 4.362 4.170 0.033 0.000 0.244 684 I C 1.581 177.402 176.117 -0.493 0.000 1.110 684 I CA 0.532 61.444 61.300 -0.647 0.000 1.517 684 I CB -1.469 35.703 38.000 -1.379 0.000 1.505 684 I HN 0.120 nan 8.210 nan 0.000 0.460 685 N N 1.970 120.341 118.700 -0.550 0.000 2.069 685 N HA -0.160 4.600 4.740 0.033 0.000 0.191 685 N C 1.731 177.161 175.510 -0.133 0.000 1.031 685 N CA 1.413 54.313 53.050 -0.250 0.000 0.852 685 N CB -0.173 38.224 38.487 -0.152 0.000 1.018 685 N HN 0.373 nan 8.380 nan 0.000 0.423 686 K N 0.130 120.450 120.400 -0.133 0.000 2.001 686 K HA -0.040 4.300 4.320 0.033 0.000 0.208 686 K C -0.640 175.916 176.600 -0.073 0.000 1.048 686 K CA 1.102 57.341 56.287 -0.080 0.000 0.932 686 K CB -0.870 31.588 32.500 -0.070 0.000 0.715 686 K HN 0.160 nan 8.250 nan 0.000 0.437 687 P HA -0.166 nan 4.420 nan 0.000 0.217 687 P C 1.247 178.515 177.300 -0.054 0.000 1.150 687 P CA 0.868 63.926 63.100 -0.070 0.000 0.832 687 P CB 0.130 31.780 31.700 -0.083 0.000 0.787 688 L N -0.402 120.785 121.223 -0.061 0.000 2.093 688 L HA -0.001 4.359 4.340 0.033 0.000 0.208 688 L C 2.150 179.011 176.870 -0.016 0.000 1.085 688 L CA 1.777 56.603 54.840 -0.025 0.000 0.755 688 L CB -1.522 40.541 42.059 0.006 0.000 0.904 688 L HN -0.135 nan 8.230 nan 0.000 0.435 689 A N -1.621 121.186 122.820 -0.022 0.000 1.930 689 A HA -0.171 4.169 4.320 0.033 0.000 0.217 689 A C 2.241 179.815 177.584 -0.016 0.000 1.175 689 A CA 2.104 54.132 52.037 -0.014 0.000 0.627 689 A CB -1.103 17.888 19.000 -0.015 0.000 0.815 689 A HN 0.488 nan 8.150 nan 0.000 0.443 690 T N 0.499 115.039 114.554 -0.022 0.000 2.746 690 T HA -0.080 4.290 4.350 0.033 0.000 0.267 690 T C 1.762 176.452 174.700 -0.017 0.000 1.039 690 T CA 1.509 63.596 62.100 -0.020 0.000 1.142 690 T CB -0.341 68.512 68.868 -0.024 0.000 0.866 690 T HN 0.385 nan 8.240 nan 0.000 0.444 691 L N 0.588 121.801 121.223 -0.018 0.000 2.156 691 L HA 0.025 4.384 4.340 0.033 0.000 0.208 691 L C 2.411 179.273 176.870 -0.013 0.000 1.095 691 L CA 1.123 55.954 54.840 -0.015 0.000 0.770 691 L CB -0.482 41.568 42.059 -0.014 0.000 0.914 691 L HN 0.307 nan 8.230 nan 0.000 0.439 692 E N 0.041 120.233 120.200 -0.013 0.000 2.511 692 E HA -0.133 4.237 4.350 0.033 0.000 0.196 692 E C 1.564 178.156 176.600 -0.013 0.000 1.066 692 E CA 0.219 56.612 56.400 -0.013 0.000 0.871 692 E CB 0.149 29.842 29.700 -0.012 0.000 0.863 692 E HN 0.547 nan 8.360 nan 0.000 0.520 693 E N 0.920 121.113 120.200 -0.012 0.000 2.112 693 E HA -0.052 4.318 4.350 0.033 0.000 0.190 693 E C 1.177 177.771 176.600 -0.011 0.000 0.979 693 E CA 0.327 56.720 56.400 -0.011 0.000 0.814 693 E CB 0.103 29.797 29.700 -0.011 0.000 0.762 693 E HN 0.188 nan 8.360 nan 0.000 0.460 694 N N 1.055 119.748 118.700 -0.011 0.000 2.567 694 N HA -0.009 4.751 4.740 0.033 0.000 0.195 694 N C 0.714 176.217 175.510 -0.011 0.000 1.242 694 N CA 0.920 53.963 53.050 -0.011 0.000 0.884 694 N CB 0.386 38.867 38.487 -0.011 0.000 1.007 694 N HN 0.185 nan 8.380 nan 0.000 0.450 695 G N 2.136 110.929 108.800 -0.012 0.000 2.693 695 G HA2 -0.269 3.710 3.960 0.033 0.000 0.226 695 G HA3 -0.269 3.710 3.960 0.033 0.000 0.226 695 G C -0.448 174.443 174.900 -0.015 0.000 1.354 695 G CA -0.134 44.958 45.100 -0.013 0.000 0.873 695 G HN 0.490 nan 8.290 nan 0.000 0.562 696 E N -0.740 119.450 120.200 -0.017 0.000 3.351 696 E HA 0.514 4.884 4.350 0.033 0.000 0.220 696 E C 0.278 176.868 176.600 -0.017 0.000 1.150 696 E CA -0.191 56.197 56.400 -0.019 0.000 1.359 696 E CB 0.304 29.990 29.700 -0.023 0.000 1.365 696 E HN 0.526 nan 8.360 nan 0.000 0.434 697 T N 0.364 114.909 114.554 -0.015 0.000 2.884 697 T HA 0.056 4.426 4.350 0.033 0.000 0.277 697 T C 0.953 175.645 174.700 -0.013 0.000 0.976 697 T CA -0.306 61.786 62.100 -0.013 0.000 0.956 697 T CB 0.882 69.743 68.868 -0.012 0.000 1.113 697 T HN 0.413 nan 8.240 nan 0.000 0.554 698 D N 1.318 121.711 120.400 -0.012 0.000 1.706 698 D HA -0.346 4.313 4.640 0.033 0.000 0.586 698 D C 1.396 177.690 176.300 -0.011 0.000 1.162 698 D CA 1.432 55.426 54.000 -0.011 0.000 1.563 698 D CB -0.386 40.408 40.800 -0.009 0.000 1.704 698 D HN 0.576 nan 8.370 nan 0.000 0.527 699 K N 1.108 121.502 120.400 -0.010 0.000 2.442 699 K HA -0.177 4.163 4.320 0.033 0.000 0.198 699 K C 2.006 178.600 176.600 -0.010 0.000 1.044 699 K CA 0.994 57.275 56.287 -0.009 0.000 0.948 699 K CB -0.180 32.315 32.500 -0.008 0.000 0.762 699 K HN 0.247 nan 8.250 nan 0.000 0.472 700 N N 1.206 119.900 118.700 -0.011 0.000 2.021 700 N HA -0.257 4.502 4.740 0.033 0.000 0.198 700 N C 1.559 177.062 175.510 -0.012 0.000 1.041 700 N CA 2.202 55.245 53.050 -0.012 0.000 0.862 700 N CB -0.060 38.419 38.487 -0.012 0.000 1.048 700 N HN 0.273 nan 8.380 nan 0.000 0.427 701 Q N -0.133 119.659 119.800 -0.014 0.000 2.112 701 Q HA -0.234 4.125 4.340 0.033 0.000 0.206 701 Q C 2.048 178.041 176.000 -0.012 0.000 0.987 701 Q CA 1.662 57.455 55.803 -0.016 0.000 0.858 701 Q CB -0.271 28.456 28.738 -0.019 0.000 0.905 701 Q HN 0.589 nan 8.270 nan 0.000 0.420 702 E N 0.392 120.585 120.200 -0.011 0.000 2.058 702 E HA -0.197 4.173 4.350 0.033 0.000 0.194 702 E C 1.988 178.584 176.600 -0.006 0.000 0.997 702 E CA 1.420 57.815 56.400 -0.008 0.000 0.801 702 E CB 0.120 29.816 29.700 -0.008 0.000 0.746 702 E HN 0.187 nan 8.360 nan 0.000 0.450 703 V N 1.335 121.244 119.914 -0.007 0.000 2.392 703 V HA -0.280 3.860 4.120 0.033 0.000 0.249 703 V C 2.372 178.462 176.094 -0.006 0.000 1.059 703 V CA 1.640 63.936 62.300 -0.007 0.000 1.051 703 V CB -0.424 31.393 31.823 -0.009 0.000 0.658 703 V HN 0.337 nan 8.190 nan 0.000 0.455 704 I N 0.473 121.039 120.570 -0.006 0.000 2.142 704 I HA -0.232 3.958 4.170 0.033 0.000 0.240 704 I C 2.306 178.427 176.117 0.006 0.000 1.078 704 I CA 1.915 63.215 61.300 -0.001 0.000 1.343 704 I CB -0.501 37.497 38.000 -0.004 0.000 1.046 704 I HN 0.353 nan 8.210 nan 0.000 0.405 705 N N 0.226 118.927 118.700 0.002 0.000 2.166 705 N HA -0.144 4.616 4.740 0.033 0.000 0.186 705 N C 1.703 177.219 175.510 0.010 0.000 1.019 705 N CA 1.647 54.702 53.050 0.007 0.000 0.856 705 N CB -0.470 38.016 38.487 -0.002 0.000 0.993 705 N HN 0.269 nan 8.380 nan 0.000 0.426 706 T N 0.986 115.542 114.554 0.004 0.000 2.708 706 T HA -0.139 4.231 4.350 0.033 0.000 0.266 706 T C 1.800 176.503 174.700 0.004 0.000 1.037 706 T CA 0.970 63.072 62.100 0.003 0.000 1.146 706 T CB -0.203 68.665 68.868 -0.001 0.000 0.865 706 T HN 0.220 nan 8.240 nan 0.000 0.435 707 M N 0.912 120.513 119.600 0.000 0.000 2.117 707 M HA 0.005 4.505 4.480 0.033 0.000 0.262 707 M C 1.994 178.293 176.300 -0.001 0.000 1.065 707 M CA 1.641 56.938 55.300 -0.006 0.000 1.114 707 M CB -0.702 31.889 32.600 -0.014 0.000 1.361 707 M HN 0.264 nan 8.290 nan 0.000 0.408 708 L N -0.482 120.751 121.223 0.018 0.000 2.291 708 L HA -0.123 4.237 4.340 0.033 0.000 0.214 708 L C 2.116 179.015 176.870 0.048 0.000 1.120 708 L CA 0.712 55.578 54.840 0.042 0.000 0.799 708 L CB -0.460 41.663 42.059 0.106 0.000 0.925 708 L HN 0.294 nan 8.230 nan 0.000 0.446 709 R N -0.347 120.174 120.500 0.035 0.000 2.310 709 R HA 0.026 4.386 4.340 0.033 0.000 0.202 709 R C 0.847 177.161 176.300 0.024 0.000 0.933 709 R CA 0.161 56.281 56.100 0.034 0.000 1.054 709 R CB -0.212 30.104 30.300 0.027 0.000 0.985 709 R HN 0.347 nan 8.270 nan 0.000 0.489 710 T N -1.276 113.287 114.554 0.015 0.000 2.903 710 T HA 0.065 4.435 4.350 0.033 0.000 0.314 710 T C -1.815 172.892 174.700 0.012 0.000 1.078 710 T CA -1.384 60.721 62.100 0.009 0.000 1.114 710 T CB 1.107 69.975 68.868 -0.000 0.000 0.987 710 T HN -0.193 nan 8.240 nan 0.000 0.548 711 P HA -0.105 nan 4.420 nan 0.000 0.216 711 P C 1.356 178.662 177.300 0.009 0.000 1.153 711 P CA 1.112 64.218 63.100 0.010 0.000 0.858 711 P CB 0.052 31.755 31.700 0.006 0.000 0.789 712 E N -0.870 119.332 120.200 0.004 0.000 2.058 712 E HA -0.171 4.199 4.350 0.033 0.000 0.194 712 E C 1.830 178.432 176.600 0.003 0.000 0.997 712 E CA 1.229 57.631 56.400 0.003 0.000 0.801 712 E CB -0.994 28.703 29.700 -0.004 0.000 0.746 712 E HN 0.248 nan 8.360 nan 0.000 0.450 713 N N 0.200 118.899 118.700 -0.002 0.000 2.216 713 N HA -0.038 4.722 4.740 0.033 0.000 0.183 713 N C 1.582 177.108 175.510 0.027 0.000 1.017 713 N CA 0.665 53.710 53.050 -0.008 0.000 0.861 713 N CB -0.082 38.389 38.487 -0.027 0.000 0.986 713 N HN 0.102 nan 8.380 nan 0.000 0.428 714 R N 0.018 120.541 120.500 0.039 0.000 2.120 714 R HA 0.010 4.369 4.340 0.033 0.000 0.234 714 R C 1.799 178.130 176.300 0.052 0.000 1.123 714 R CA 1.210 57.347 56.100 0.062 0.000 0.975 714 R CB -0.288 30.042 30.300 0.050 0.000 0.866 714 R HN 0.185 nan 8.270 nan 0.000 0.446 715 T N 1.491 116.063 114.554 0.029 0.000 2.777 715 T HA -0.053 4.317 4.350 0.033 0.000 0.266 715 T C 1.825 176.532 174.700 0.011 0.000 1.040 715 T CA 0.962 63.070 62.100 0.013 0.000 1.141 715 T CB -0.058 68.815 68.868 0.008 0.000 0.868 715 T HN 0.138 nan 8.240 nan 0.000 0.444 716 L N 0.246 121.491 121.223 0.036 0.000 2.141 716 L HA 0.021 4.381 4.340 0.033 0.000 0.209 716 L C 2.392 179.337 176.870 0.125 0.000 1.094 716 L CA 1.064 55.945 54.840 0.069 0.000 0.763 716 L CB -0.579 41.527 42.059 0.078 0.000 0.908 716 L HN 0.276 nan 8.230 nan 0.000 0.437 717 I N -0.162 120.500 120.570 0.154 0.000 2.315 717 I HA -0.254 3.936 4.170 0.033 0.000 0.248 717 I C 2.478 178.661 176.117 0.111 0.000 1.117 717 I CA 1.274 62.729 61.300 0.259 0.000 1.404 717 I CB -0.151 38.035 38.000 0.311 0.000 1.071 717 I HN 0.184 nan 8.210 nan 0.000 0.419 718 K N 0.553 120.980 120.400 0.045 0.000 2.097 718 K HA -0.085 4.254 4.320 0.033 0.000 0.205 718 K C 2.255 178.774 176.600 -0.135 0.000 1.050 718 K CA 1.070 57.346 56.287 -0.019 0.000 0.938 718 K CB -0.015 32.479 32.500 -0.009 0.000 0.718 718 K HN 0.199 nan 8.250 nan 0.000 0.442 719 R N -0.133 120.266 120.500 -0.169 0.000 2.075 719 R HA -0.095 4.265 4.340 0.033 0.000 0.232 719 R C 2.243 178.302 176.300 -0.402 0.000 1.126 719 R CA 1.469 57.394 56.100 -0.291 0.000 0.963 719 R CB -0.234 29.854 30.300 -0.355 0.000 0.858 719 R HN 0.125 nan 8.270 nan 0.000 0.435 720 M N 0.841 120.160 119.600 -0.468 0.000 2.132 720 M HA -0.090 4.409 4.480 0.033 0.000 0.263 720 M C 1.968 177.568 176.300 -1.166 0.000 1.065 720 M CA 1.435 56.230 55.300 -0.841 0.000 1.122 720 M CB -0.243 31.658 32.600 -1.165 0.000 1.365 720 M HN 0.160 nan 8.290 nan 0.000 0.411 721 L N -0.642 120.007 121.223 -0.956 0.000 1.994 721 L HA -0.204 4.155 4.340 0.033 0.000 0.208 721 L C 2.387 179.021 176.870 -0.394 0.000 1.071 721 L CA 1.631 55.999 54.840 -0.788 0.000 0.745 721 L CB -0.406 41.597 42.059 -0.094 0.000 0.892 721 L HN 0.421 nan 8.230 nan 0.000 0.431 722 I N -0.667 119.738 120.570 -0.276 0.000 2.315 722 I HA -0.312 3.878 4.170 0.033 0.000 0.248 722 I C 2.429 178.414 176.117 -0.220 0.000 1.117 722 I CA 1.333 62.518 61.300 -0.192 0.000 1.404 722 I CB -0.071 37.831 38.000 -0.165 0.000 1.071 722 I HN 0.265 nan 8.210 nan 0.000 0.419 723 K N -0.091 120.130 120.400 -0.298 0.000 2.026 723 K HA -0.201 4.138 4.320 0.033 0.000 0.208 723 K C 2.159 178.626 176.600 -0.222 0.000 1.048 723 K CA 1.904 58.052 56.287 -0.233 0.000 0.929 723 K CB -0.303 32.033 32.500 -0.273 0.000 0.713 723 K HN 0.455 nan 8.250 nan 0.000 0.439 724 C N 0.265 119.289 119.300 -0.461 0.000 2.440 724 C HA -0.031 4.448 4.460 0.033 0.000 0.278 724 C C 2.836 177.953 174.990 0.211 0.000 1.295 724 C CA 0.681 59.441 59.018 -0.431 0.000 1.738 724 C CB -0.794 26.198 27.740 -1.246 0.000 1.987 724 C HN 0.533 nan 8.230 nan 0.000 0.492 725 A N 0.413 123.379 122.820 0.243 0.000 1.898 725 A HA -0.203 4.137 4.320 0.033 0.000 0.216 725 A C 1.912 179.573 177.584 0.128 0.000 1.181 725 A CA 2.113 54.328 52.037 0.297 0.000 0.620 725 A CB -0.652 18.427 19.000 0.130 0.000 0.819 725 A HN 0.524 nan 8.150 nan 0.000 0.442 726 D N -0.111 120.309 120.400 0.033 0.000 2.123 726 D HA -0.120 4.540 4.640 0.033 0.000 0.196 726 D C 1.297 177.722 176.300 0.208 0.000 0.992 726 D CA 1.945 55.983 54.000 0.064 0.000 0.833 726 D CB -0.052 40.765 40.800 0.028 0.000 0.954 726 D HN 0.449 nan 8.370 nan 0.000 0.455 727 V N -0.592 119.468 119.914 0.243 0.000 2.843 727 V HA 0.367 4.507 4.120 0.033 0.000 0.366 727 V C 0.927 177.262 176.094 0.402 0.000 1.283 727 V CA 0.340 62.828 62.300 0.314 0.000 1.303 727 V CB -0.090 31.933 31.823 0.334 0.000 1.418 727 V HN 0.126 nan 8.190 nan 0.000 0.598 728 S N -0.654 115.268 115.700 0.371 0.000 2.593 728 S HA 0.040 4.530 4.470 0.033 0.000 0.217 728 S C 1.384 176.134 174.600 0.250 0.000 0.966 728 S CA 0.270 58.712 58.200 0.403 0.000 0.914 728 S CB -0.512 63.065 63.200 0.629 0.000 0.776 728 S HN 0.593 nan 8.310 nan 0.000 0.523 729 N N 3.430 122.223 118.700 0.155 0.000 2.094 729 N HA -0.053 4.707 4.740 0.033 0.000 0.191 729 N C -1.181 174.522 175.510 0.322 0.000 1.023 729 N CA 1.427 54.579 53.050 0.170 0.000 0.857 729 N CB -1.903 36.660 38.487 0.126 0.000 1.013 729 N HN 0.407 nan 8.380 nan 0.000 0.426 730 P HA 0.049 nan 4.420 nan 0.000 0.228 730 P C 0.353 177.780 177.300 0.211 0.000 1.151 730 P CA 0.754 64.037 63.100 0.304 0.000 0.770 730 P CB 0.063 31.926 31.700 0.272 0.000 0.786 731 C N -0.929 118.469 119.300 0.163 0.000 2.780 731 C HA 0.290 4.769 4.460 0.033 0.000 0.287 731 C C 0.992 176.289 174.990 0.511 0.000 1.288 731 C CA -0.476 58.678 59.018 0.226 0.000 1.713 731 C CB -1.180 26.559 27.740 -0.001 0.000 1.955 731 C HN 0.119 nan 8.230 nan 0.000 0.613 732 R N 1.511 122.215 120.500 0.339 0.000 2.607 732 R HA 0.389 4.749 4.340 0.033 0.000 0.261 732 R C -2.762 173.381 176.300 -0.261 0.000 1.051 732 R CA -2.467 53.706 56.100 0.122 0.000 1.110 732 R CB -0.436 29.998 30.300 0.224 0.000 1.158 732 R HN -0.058 nan 8.270 nan 0.000 0.543 733 P HA -0.091 nan 4.420 nan 0.000 0.265 733 P C 1.022 178.130 177.300 -0.320 0.000 1.187 733 P CA 0.024 62.794 63.100 -0.550 0.000 0.766 733 P CB 0.414 31.786 31.700 -0.547 0.000 0.820 734 L N 4.524 125.612 121.223 -0.226 0.000 2.054 734 L HA -0.314 4.045 4.340 0.033 0.000 0.220 734 L C 2.067 178.733 176.870 -0.340 0.000 1.081 734 L CA 2.091 56.758 54.840 -0.289 0.000 0.780 734 L CB -1.211 40.624 42.059 -0.374 0.000 0.893 734 L HN 0.444 nan 8.230 nan 0.000 0.438 735 Q N -1.816 117.743 119.800 -0.401 0.000 2.096 735 Q HA -0.242 4.118 4.340 0.033 0.000 0.204 735 Q C 2.172 178.093 176.000 -0.133 0.000 0.982 735 Q CA 2.391 57.993 55.803 -0.334 0.000 0.850 735 Q CB -0.421 28.084 28.738 -0.388 0.000 0.901 735 Q HN 0.694 nan 8.270 nan 0.000 0.422 736 Y N -0.548 119.719 120.300 -0.055 0.000 2.220 736 Y HA -0.262 4.307 4.550 0.033 0.000 0.291 736 Y C 2.890 178.869 175.900 0.132 0.000 1.129 736 Y CA 0.206 58.344 58.100 0.064 0.000 1.161 736 Y CB -0.460 38.086 38.460 0.142 0.000 0.997 736 Y HN 0.310 nan 8.280 nan 0.000 0.522 737 C N 1.236 120.735 119.300 0.332 0.000 2.398 737 C HA -0.232 4.248 4.460 0.033 0.000 0.276 737 C C 2.487 177.721 174.990 0.407 0.000 1.222 737 C CA 1.323 60.588 59.018 0.412 0.000 1.746 737 C CB -1.321 26.574 27.740 0.257 0.000 2.039 737 C HN 0.525 nan 8.230 nan 0.000 0.470 738 I N 0.649 121.324 120.570 0.176 0.000 2.226 738 I HA -0.145 4.045 4.170 0.033 0.000 0.245 738 I C 2.618 178.834 176.117 0.164 0.000 1.100 738 I CA 2.073 63.500 61.300 0.211 0.000 1.374 738 I CB -0.697 37.275 38.000 -0.048 0.000 1.057 738 I HN 0.411 nan 8.210 nan 0.000 0.413 739 E N 0.752 120.926 120.200 -0.045 0.000 2.051 739 E HA -0.233 4.137 4.350 0.033 0.000 0.192 739 E C 2.006 178.542 176.600 -0.107 0.000 0.991 739 E CA 1.719 57.952 56.400 -0.278 0.000 0.799 739 E CB -0.413 28.784 29.700 -0.839 0.000 0.748 739 E HN 0.444 nan 8.360 nan 0.000 0.449 740 W N 0.452 121.848 121.300 0.161 0.000 2.338 740 W HA -0.130 4.552 4.660 0.036 0.000 0.304 740 W C 2.432 179.029 176.519 0.130 0.000 1.212 740 W CA 0.876 58.357 57.345 0.226 0.000 1.264 740 W CB -0.321 29.322 29.460 0.305 0.000 1.142 740 W HN 0.186 nan 8.180 nan 0.000 0.512 741 A N 0.396 123.430 122.820 0.357 0.000 1.933 741 A HA -0.082 4.258 4.320 0.033 0.000 0.218 741 A C 2.011 179.602 177.584 0.011 0.000 1.175 741 A CA 2.117 54.238 52.037 0.139 0.000 0.628 741 A CB -1.186 17.961 19.000 0.244 0.000 0.814 741 A HN 0.214 nan 8.150 nan 0.000 0.444 742 A N -0.100 122.765 122.820 0.074 0.000 1.873 742 A HA -0.140 4.200 4.320 0.033 0.000 0.215 742 A C 2.260 179.814 177.584 -0.050 0.000 1.186 742 A CA 1.447 53.493 52.037 0.015 0.000 0.616 742 A CB -0.449 18.560 19.000 0.016 0.000 0.823 742 A HN 0.547 nan 8.150 nan 0.000 0.442 743 R N -1.124 119.375 120.500 -0.003 0.000 2.070 743 R HA -0.110 4.250 4.340 0.033 0.000 0.233 743 R C 2.073 178.313 176.300 -0.099 0.000 1.137 743 R CA 1.567 57.680 56.100 0.021 0.000 0.945 743 R CB -0.610 29.790 30.300 0.167 0.000 0.845 743 R HN 0.519 nan 8.270 nan 0.000 0.430 744 I N 1.017 121.454 120.570 -0.221 0.000 2.286 744 I HA -0.229 3.961 4.170 0.033 0.000 0.248 744 I C 1.836 177.337 176.117 -1.027 0.000 1.115 744 I CA 1.531 62.314 61.300 -0.862 0.000 1.392 744 I CB -0.142 37.071 38.000 -1.312 0.000 1.065 744 I HN 0.007 nan 8.210 nan 0.000 0.418 745 S N 0.202 115.440 115.700 -0.769 0.000 2.356 745 S HA -0.243 4.246 4.470 0.033 0.000 0.223 745 S C 1.922 175.875 174.600 -1.079 0.000 1.032 745 S CA 1.579 59.200 58.200 -0.966 0.000 1.005 745 S CB -0.441 62.386 63.200 -0.621 0.000 0.867 745 S HN 0.576 nan 8.310 nan 0.000 0.449 746 E N 1.668 121.584 120.200 -0.474 0.000 2.110 746 E HA -0.173 4.197 4.350 0.033 0.000 0.193 746 E C 1.896 178.413 176.600 -0.139 0.000 0.988 746 E CA 1.542 57.869 56.400 -0.121 0.000 0.804 746 E CB -0.302 29.399 29.700 0.001 0.000 0.745 746 E HN 0.629 nan 8.360 nan 0.000 0.458 747 E N -1.099 118.944 120.200 -0.261 0.000 2.072 747 E HA -0.186 4.184 4.350 0.033 0.000 0.191 747 E C 1.948 178.495 176.600 -0.087 0.000 0.985 747 E CA 1.099 57.398 56.400 -0.168 0.000 0.801 747 E CB -0.279 29.284 29.700 -0.229 0.000 0.750 747 E HN 0.547 nan 8.360 nan 0.000 0.452 748 Y N -1.005 119.062 120.300 -0.389 0.000 2.242 748 Y HA -0.199 4.370 4.550 0.032 0.000 0.291 748 Y C 2.076 177.906 175.900 -0.116 0.000 1.137 748 Y CA 0.058 57.941 58.100 -0.363 0.000 1.181 748 Y CB -0.018 38.007 38.460 -0.724 0.000 0.989 748 Y HN 0.117 nan 8.280 nan 0.000 0.527 749 F N -0.099 119.912 119.950 0.101 0.000 2.134 749 F HA -0.229 4.319 4.527 0.034 0.000 0.299 749 F C 2.547 178.379 175.800 0.052 0.000 1.097 749 F CA 0.908 58.958 58.000 0.083 0.000 1.264 749 F CB -1.305 37.728 39.000 0.054 0.000 1.001 749 F HN -0.124 nan 8.300 nan 0.000 0.479 750 S N -0.388 115.434 115.700 0.204 0.000 2.359 750 S HA -0.312 4.177 4.470 0.033 0.000 0.223 750 S C 2.076 176.711 174.600 0.058 0.000 1.039 750 S CA 1.630 59.893 58.200 0.105 0.000 1.042 750 S CB -0.548 62.683 63.200 0.051 0.000 0.915 750 S HN 0.489 nan 8.310 nan 0.000 0.439 751 Q N 0.335 120.142 119.800 0.012 0.000 2.061 751 Q HA -0.157 4.203 4.340 0.033 0.000 0.204 751 Q C 1.973 178.008 176.000 0.059 0.000 0.984 751 Q CA 1.890 57.641 55.803 -0.087 0.000 0.846 751 Q CB -0.359 28.295 28.738 -0.140 0.000 0.902 751 Q HN 0.486 nan 8.270 nan 0.000 0.421 752 T N 1.184 115.817 114.554 0.133 0.000 2.788 752 T HA -0.139 4.231 4.350 0.033 0.000 0.268 752 T C 1.088 175.869 174.700 0.136 0.000 1.044 752 T CA 1.388 63.584 62.100 0.161 0.000 1.139 752 T CB -0.317 68.680 68.868 0.214 0.000 0.867 752 T HN 0.372 nan 8.240 nan 0.000 0.454 753 D N 0.732 121.206 120.400 0.125 0.000 2.144 753 D HA -0.063 4.597 4.640 0.033 0.000 0.200 753 D C 2.128 178.489 176.300 0.101 0.000 0.978 753 D CA 0.846 54.903 54.000 0.096 0.000 0.833 753 D CB -0.216 40.633 40.800 0.082 0.000 0.961 753 D HN 0.496 nan 8.370 nan 0.000 0.470 754 E N 0.574 120.844 120.200 0.116 0.000 2.072 754 E HA -0.140 4.230 4.350 0.033 0.000 0.190 754 E C 1.730 178.456 176.600 0.211 0.000 0.982 754 E CA 0.593 57.086 56.400 0.154 0.000 0.803 754 E CB 0.229 30.025 29.700 0.159 0.000 0.755 754 E HN 0.306 nan 8.360 nan 0.000 0.453 755 E N 0.675 121.028 120.200 0.255 0.000 2.038 755 E HA -0.220 4.149 4.350 0.033 0.000 0.195 755 E C 2.135 178.811 176.600 0.127 0.000 1.000 755 E CA 1.329 57.870 56.400 0.234 0.000 0.803 755 E CB -0.051 29.791 29.700 0.236 0.000 0.750 755 E HN 0.147 nan 8.360 nan 0.000 0.448 756 K N 0.746 121.209 120.400 0.105 0.000 2.097 756 K HA -0.208 4.132 4.320 0.033 0.000 0.206 756 K C 2.334 178.971 176.600 0.061 0.000 1.049 756 K CA 1.171 57.500 56.287 0.070 0.000 0.933 756 K CB -0.126 32.411 32.500 0.061 0.000 0.717 756 K HN 0.145 nan 8.250 nan 0.000 0.442 757 Q N 1.350 121.194 119.800 0.072 0.000 2.050 757 Q HA -0.210 4.150 4.340 0.033 0.000 0.202 757 Q C 1.569 177.602 176.000 0.054 0.000 0.980 757 Q CA 1.563 57.402 55.803 0.061 0.000 0.840 757 Q CB 0.131 28.911 28.738 0.070 0.000 0.898 757 Q HN 0.377 nan 8.270 nan 0.000 0.424 758 Q N -1.246 118.593 119.800 0.066 0.000 2.403 758 Q HA 0.098 4.458 4.340 0.033 0.000 0.203 758 Q C 0.827 176.842 176.000 0.025 0.000 0.932 758 Q CA 0.376 56.206 55.803 0.044 0.000 0.945 758 Q CB 0.588 29.354 28.738 0.047 0.000 1.045 758 Q HN 0.689 nan 8.270 nan 0.000 0.511 759 G N 1.135 109.954 108.800 0.032 0.000 2.189 759 G HA2 -0.310 3.669 3.960 0.033 0.000 0.267 759 G HA3 -0.310 3.669 3.960 0.033 0.000 0.267 759 G C 0.262 175.168 174.900 0.011 0.000 0.975 759 G CA 0.088 45.200 45.100 0.020 0.000 0.644 759 G HN 0.293 nan 8.290 nan 0.000 0.537 760 L N 2.087 123.314 121.223 0.008 0.000 2.492 760 L HA 0.244 4.603 4.340 0.033 0.000 0.280 760 L C -0.954 175.920 176.870 0.007 0.000 1.240 760 L CA -1.263 53.565 54.840 -0.019 0.000 0.831 760 L CB 0.049 42.069 42.059 -0.064 0.000 1.100 760 L HN 0.051 nan 8.230 nan 0.000 0.505 761 P HA 0.032 nan 4.420 nan 0.000 0.267 761 P C -0.705 176.619 177.300 0.040 0.000 1.209 761 P CA -0.171 62.937 63.100 0.013 0.000 0.763 761 P CB 0.722 32.422 31.700 0.000 0.000 0.816 762 V N 5.164 125.108 119.914 0.049 0.000 2.470 762 V HA -0.018 4.121 4.120 0.033 0.000 0.276 762 V C 1.997 178.126 176.094 0.058 0.000 1.040 762 V CA 0.060 62.403 62.300 0.072 0.000 1.008 762 V CB 0.843 32.704 31.823 0.063 0.000 0.990 762 V HN 0.502 nan 8.190 nan 0.000 0.477 763 V N 2.605 122.565 119.914 0.077 0.000 2.725 763 V HA 0.146 4.286 4.120 0.033 0.000 0.247 763 V C 1.028 177.142 176.094 0.034 0.000 1.058 763 V CA 0.877 63.210 62.300 0.055 0.000 1.080 763 V CB -0.343 31.522 31.823 0.070 0.000 0.713 763 V HN 0.726 nan 8.190 nan 0.000 0.465 764 M N 2.321 121.953 119.600 0.053 0.000 3.234 764 M HA 0.372 4.872 4.480 0.033 0.000 0.211 764 M C -1.639 174.676 176.300 0.025 0.000 1.149 764 M CA -1.489 53.840 55.300 0.048 0.000 1.050 764 M CB 0.995 33.715 32.600 0.201 0.000 1.281 764 M HN 0.098 nan 8.290 nan 0.000 0.574 765 P HA -0.195 nan 4.420 nan 0.000 0.217 765 P C 1.311 178.584 177.300 -0.044 0.000 1.148 765 P CA 1.529 64.621 63.100 -0.012 0.000 0.828 765 P CB -0.197 31.487 31.700 -0.026 0.000 0.783 766 V N -4.328 115.486 119.914 -0.166 0.000 2.667 766 V HA -0.013 4.127 4.120 0.033 0.000 0.252 766 V C 1.654 177.646 176.094 -0.171 0.000 1.065 766 V CA 0.950 63.099 62.300 -0.251 0.000 1.083 766 V CB -2.015 29.525 31.823 -0.470 0.000 0.692 766 V HN -0.136 nan 8.190 nan 0.000 0.468 767 F N 2.139 122.149 119.950 0.099 0.000 2.669 767 F HA 0.409 4.954 4.527 0.031 0.000 0.353 767 F C 0.574 176.602 175.800 0.381 0.000 1.192 767 F CA -0.360 57.775 58.000 0.224 0.000 1.317 767 F CB -0.086 38.957 39.000 0.072 0.000 1.652 767 F HN 0.145 nan 8.300 nan 0.000 0.608 768 D N 1.581 122.229 120.400 0.413 0.000 2.308 768 D HA 0.106 4.766 4.640 0.033 0.000 0.242 768 D C 1.253 177.468 176.300 -0.143 0.000 1.059 768 D CA -0.565 53.551 54.000 0.194 0.000 0.830 768 D CB 1.201 42.044 40.800 0.072 0.000 1.161 768 D HN 0.462 nan 8.370 nan 0.000 0.494 769 R N 2.921 123.062 120.500 -0.598 0.000 2.249 769 R HA -0.068 4.292 4.340 0.033 0.000 0.230 769 R C 0.213 176.202 176.300 -0.517 0.000 1.121 769 R CA 1.038 56.404 56.100 -1.225 0.000 0.997 769 R CB -0.095 29.646 30.300 -0.931 0.000 0.867 769 R HN 0.198 nan 8.270 nan 0.000 0.465 770 N N -0.187 118.357 118.700 -0.260 0.000 2.236 770 N HA 0.034 4.793 4.740 0.033 0.000 0.196 770 N C 0.080 175.536 175.510 -0.090 0.000 1.114 770 N CA 0.858 53.821 53.050 -0.144 0.000 0.859 770 N CB 1.270 39.705 38.487 -0.088 0.000 0.982 770 N HN 0.347 nan 8.380 nan 0.000 0.493 771 T N -1.902 112.605 114.554 -0.078 0.000 3.010 771 T HA 0.083 4.453 4.350 0.033 0.000 0.253 771 T C 0.730 175.431 174.700 0.002 0.000 0.939 771 T CA -0.273 61.810 62.100 -0.029 0.000 0.910 771 T CB 0.226 69.087 68.868 -0.013 0.000 1.226 771 T HN 0.181 nan 8.240 nan 0.000 0.508 772 C N 3.769 123.093 119.300 0.041 0.000 2.585 772 C HA 0.680 5.160 4.460 0.033 0.000 0.406 772 C C 0.923 175.995 174.990 0.137 0.000 1.312 772 C CA -0.406 58.695 59.018 0.139 0.000 1.924 772 C CB -0.565 27.409 27.740 0.391 0.000 2.578 772 C HN 0.470 nan 8.230 nan 0.000 0.580 773 S N 5.513 121.274 115.700 0.102 0.000 2.410 773 S HA 0.354 4.844 4.470 0.033 0.000 0.304 773 S C 1.046 175.697 174.600 0.084 0.000 1.095 773 S CA -0.699 57.548 58.200 0.078 0.000 1.089 773 S CB 0.206 63.429 63.200 0.038 0.000 0.968 773 S HN 0.735 nan 8.310 nan 0.000 0.480 774 I N 6.663 127.291 120.570 0.096 0.000 2.226 774 I HA -0.065 4.125 4.170 0.033 0.000 0.245 774 I C -0.474 175.500 176.117 -0.239 0.000 1.100 774 I CA 0.831 62.130 61.300 -0.002 0.000 1.374 774 I CB -1.061 36.961 38.000 0.037 0.000 1.057 774 I HN 0.537 nan 8.210 nan 0.000 0.413 775 P HA -0.181 nan 4.420 nan 0.000 0.216 775 P C 1.361 178.537 177.300 -0.208 0.000 1.153 775 P CA 1.645 64.596 63.100 -0.250 0.000 0.848 775 P CB -0.123 31.689 31.700 0.187 0.000 0.787 776 K N -0.135 120.223 120.400 -0.070 0.000 2.097 776 K HA -0.036 4.304 4.320 0.033 0.000 0.206 776 K C 2.448 179.038 176.600 -0.016 0.000 1.049 776 K CA 1.394 57.665 56.287 -0.028 0.000 0.933 776 K CB -0.397 32.104 32.500 0.001 0.000 0.717 776 K HN 0.065 nan 8.250 nan 0.000 0.442 777 S N 1.049 116.739 115.700 -0.016 0.000 2.368 777 S HA -0.129 4.361 4.470 0.033 0.000 0.225 777 S C 1.881 176.530 174.600 0.082 0.000 1.030 777 S CA 1.029 59.273 58.200 0.073 0.000 0.999 777 S CB -0.093 63.222 63.200 0.193 0.000 0.844 777 S HN 0.261 nan 8.310 nan 0.000 0.459 778 Q N 0.689 120.401 119.800 -0.146 0.000 2.084 778 Q HA -0.005 4.355 4.340 0.033 0.000 0.202 778 Q C 2.231 178.288 176.000 0.095 0.000 0.978 778 Q CA 0.886 56.594 55.803 -0.158 0.000 0.844 778 Q CB -0.526 27.645 28.738 -0.945 0.000 0.898 778 Q HN 0.432 nan 8.270 nan 0.000 0.426 779 I N 0.698 121.283 120.570 0.025 0.000 2.163 779 I HA -0.228 3.962 4.170 0.033 0.000 0.243 779 I C 2.196 178.510 176.117 0.329 0.000 1.085 779 I CA 1.230 62.664 61.300 0.223 0.000 1.347 779 I CB -1.280 36.759 38.000 0.064 0.000 1.044 779 I HN 0.075 nan 8.210 nan 0.000 0.408 780 S N 0.815 116.657 115.700 0.238 0.000 2.368 780 S HA -0.186 4.303 4.470 0.033 0.000 0.225 780 S C 1.901 176.707 174.600 0.343 0.000 1.030 780 S CA 1.154 59.500 58.200 0.244 0.000 0.999 780 S CB -0.552 62.743 63.200 0.158 0.000 0.844 780 S HN 0.413 nan 8.310 nan 0.000 0.459 781 F N 2.492 122.591 119.950 0.248 0.000 2.069 781 F HA -0.118 4.427 4.527 0.030 0.000 0.298 781 F C 1.862 177.898 175.800 0.394 0.000 1.113 781 F CA 1.149 59.367 58.000 0.363 0.000 1.214 781 F CB -0.657 38.509 39.000 0.277 0.000 0.978 781 F HN 0.121 nan 8.300 nan 0.000 0.474 782 I N 0.150 120.824 120.570 0.173 0.000 2.179 782 I HA -0.310 3.880 4.170 0.033 0.000 0.242 782 I C 2.150 178.312 176.117 0.075 0.000 1.088 782 I CA 1.671 63.014 61.300 0.071 0.000 1.357 782 I CB -0.646 37.544 38.000 0.317 0.000 1.051 782 I HN 0.113 nan 8.210 nan 0.000 0.409 783 D N -0.161 120.345 120.400 0.176 0.000 2.144 783 D HA -0.215 4.444 4.640 0.033 0.000 0.199 783 D C 1.934 178.295 176.300 0.102 0.000 0.984 783 D CA 1.437 55.509 54.000 0.121 0.000 0.834 783 D CB -0.134 40.781 40.800 0.192 0.000 0.955 783 D HN 0.372 nan 8.370 nan 0.000 0.465 784 Y N -0.723 119.562 120.300 -0.025 0.000 2.206 784 Y HA -0.107 4.461 4.550 0.030 0.000 0.292 784 Y C 1.800 177.540 175.900 -0.266 0.000 1.123 784 Y CA 1.493 59.492 58.100 -0.169 0.000 1.142 784 Y CB -0.059 38.216 38.460 -0.309 0.000 1.006 784 Y HN -0.141 nan 8.280 nan 0.000 0.518 785 F N -1.624 118.325 119.950 -0.002 0.000 2.399 785 F HA -0.001 4.544 4.527 0.031 0.000 0.282 785 F C 1.986 177.709 175.800 -0.128 0.000 1.027 785 F CA 0.036 57.891 58.000 -0.242 0.000 1.333 785 F CB -0.345 38.372 39.000 -0.471 0.000 1.132 785 F HN -0.144 nan 8.300 nan 0.000 0.590 786 I N 0.372 120.947 120.570 0.009 0.000 2.113 786 I HA -0.222 3.967 4.170 0.033 0.000 0.238 786 I C 2.297 178.559 176.117 0.243 0.000 1.070 786 I CA 1.586 62.977 61.300 0.153 0.000 1.332 786 I CB -1.999 35.993 38.000 -0.013 0.000 1.044 786 I HN 0.153 nan 8.210 nan 0.000 0.402 787 T N 1.443 116.059 114.554 0.103 0.000 2.597 787 T HA -0.221 4.148 4.350 0.033 0.000 0.267 787 T C 1.563 176.334 174.700 0.119 0.000 1.053 787 T CA 2.109 64.256 62.100 0.077 0.000 1.165 787 T CB -0.345 68.511 68.868 -0.020 0.000 0.863 787 T HN 0.319 nan 8.240 nan 0.000 0.427 788 D N 0.378 120.838 120.400 0.100 0.000 2.144 788 D HA -0.007 4.653 4.640 0.033 0.000 0.200 788 D C 2.023 178.384 176.300 0.102 0.000 0.978 788 D CA 0.696 54.754 54.000 0.096 0.000 0.833 788 D CB -0.371 40.483 40.800 0.090 0.000 0.961 788 D HN 0.341 nan 8.370 nan 0.000 0.470 789 M N -0.494 119.170 119.600 0.106 0.000 2.099 789 M HA -0.160 4.339 4.480 0.033 0.000 0.262 789 M C 1.732 177.979 176.300 -0.088 0.000 1.067 789 M CA 1.402 56.689 55.300 -0.021 0.000 1.124 789 M CB -0.070 32.510 32.600 -0.034 0.000 1.353 789 M HN -0.134 nan 8.290 nan 0.000 0.410 790 F N 0.705 120.697 119.950 0.070 0.000 2.325 790 F HA -0.188 4.360 4.527 0.035 0.000 0.299 790 F C 2.246 178.120 175.800 0.124 0.000 1.090 790 F CA 1.439 59.509 58.000 0.117 0.000 1.392 790 F CB -0.625 38.442 39.000 0.112 0.000 1.053 790 F HN 0.321 nan 8.300 nan 0.000 0.521 791 D N 0.617 121.151 120.400 0.223 0.000 2.087 791 D HA -0.217 4.443 4.640 0.033 0.000 0.192 791 D C 2.288 178.681 176.300 0.155 0.000 0.993 791 D CA 1.690 55.784 54.000 0.156 0.000 0.828 791 D CB -0.334 40.534 40.800 0.113 0.000 0.968 791 D HN 0.190 nan 8.370 nan 0.000 0.448 792 A N 0.611 123.527 122.820 0.160 0.000 1.902 792 A HA -0.163 4.177 4.320 0.033 0.000 0.217 792 A C 2.458 180.249 177.584 0.345 0.000 1.181 792 A CA 1.482 53.664 52.037 0.243 0.000 0.623 792 A CB -1.510 17.651 19.000 0.268 0.000 0.818 792 A HN 0.649 nan 8.150 nan 0.000 0.443 793 W N 0.644 121.896 121.300 -0.079 0.000 2.381 793 W HA -0.207 4.476 4.660 0.038 0.000 0.301 793 W C 1.724 178.241 176.519 -0.004 0.000 1.205 793 W CA 1.834 59.074 57.345 -0.175 0.000 1.285 793 W CB -0.144 29.006 29.460 -0.517 0.000 1.133 793 W HN 0.563 nan 8.180 nan 0.000 0.521 794 D N 0.424 120.874 120.400 0.083 0.000 2.144 794 D HA -0.171 4.489 4.640 0.033 0.000 0.199 794 D C 2.187 178.474 176.300 -0.022 0.000 0.984 794 D CA 2.142 56.134 54.000 -0.012 0.000 0.834 794 D CB -0.384 40.467 40.800 0.086 0.000 0.955 794 D HN 0.035 nan 8.370 nan 0.000 0.465 795 A N -0.730 122.130 122.820 0.067 0.000 1.972 795 A HA -0.068 4.271 4.320 0.033 0.000 0.219 795 A C 2.050 179.681 177.584 0.080 0.000 1.169 795 A CA 1.089 53.168 52.037 0.069 0.000 0.635 795 A CB -0.966 18.098 19.000 0.106 0.000 0.810 795 A HN 0.438 nan 8.150 nan 0.000 0.446 796 F N -0.125 119.783 119.950 -0.070 0.000 2.270 796 F HA 0.039 4.587 4.527 0.035 0.000 0.295 796 F C 1.904 177.544 175.800 -0.266 0.000 1.087 796 F CA 1.543 59.476 58.000 -0.111 0.000 1.365 796 F CB 0.199 39.243 39.000 0.074 0.000 1.056 796 F HN 0.003 nan 8.300 nan 0.000 0.506 797 V N -0.774 118.820 119.914 -0.533 0.000 3.263 797 V HA 0.116 4.256 4.120 0.033 0.000 0.248 797 V C -0.461 175.388 176.094 -0.409 0.000 1.145 797 V CA 0.763 62.652 62.300 -0.685 0.000 1.107 797 V CB -0.480 30.754 31.823 -0.983 0.000 0.797 797 V HN 0.358 nan 8.190 nan 0.000 0.467 798 D N 0.478 120.710 120.400 -0.280 0.000 4.494 798 D HA -0.153 4.507 4.640 0.033 0.000 0.243 798 D C -0.741 175.484 176.300 -0.126 0.000 1.082 798 D CA 0.395 54.298 54.000 -0.162 0.000 1.170 798 D CB -1.105 39.604 40.800 -0.151 0.000 0.792 798 D HN 0.368 nan 8.370 nan 0.000 0.376 799 L N 5.078 126.258 121.223 -0.072 0.000 2.678 799 L HA 0.310 4.669 4.340 0.033 0.000 0.250 799 L C -1.107 175.762 176.870 -0.000 0.000 1.455 799 L CA -1.327 53.506 54.840 -0.012 0.000 0.823 799 L CB 1.208 43.281 42.059 0.023 0.000 1.107 799 L HN 0.178 nan 8.230 nan 0.000 0.514 800 P HA -0.196 nan 4.420 nan 0.000 0.216 800 P C 0.557 177.850 177.300 -0.012 0.000 1.153 800 P CA 1.376 64.475 63.100 -0.001 0.000 0.858 800 P CB 0.543 32.242 31.700 -0.002 0.000 0.789 801 D N -0.279 120.115 120.400 -0.009 0.000 2.092 801 D HA -0.138 4.522 4.640 0.033 0.000 0.193 801 D C 2.089 178.369 176.300 -0.033 0.000 0.994 801 D CA 1.030 55.019 54.000 -0.018 0.000 0.828 801 D CB -0.908 39.923 40.800 0.053 0.000 0.963 801 D HN 0.065 nan 8.370 nan 0.000 0.450 802 L N 0.018 121.150 121.223 -0.152 0.000 2.046 802 L HA -0.140 4.220 4.340 0.033 0.000 0.208 802 L C 2.248 179.137 176.870 0.032 0.000 1.077 802 L CA 1.175 55.941 54.840 -0.124 0.000 0.747 802 L CB -0.421 41.497 42.059 -0.235 0.000 0.896 802 L HN 0.102 nan 8.230 nan 0.000 0.432 803 M N -1.405 118.213 119.600 0.029 0.000 2.213 803 M HA -0.184 4.316 4.480 0.033 0.000 0.263 803 M C 2.295 178.624 176.300 0.048 0.000 1.062 803 M CA 1.357 56.687 55.300 0.050 0.000 1.105 803 M CB -1.186 31.446 32.600 0.053 0.000 1.385 803 M HN 0.263 nan 8.290 nan 0.000 0.417 804 Q N -0.056 119.752 119.800 0.012 0.000 2.079 804 Q HA -0.133 4.227 4.340 0.033 0.000 0.200 804 Q C 2.053 178.063 176.000 0.017 0.000 0.974 804 Q CA 1.677 57.470 55.803 -0.017 0.000 0.840 804 Q CB -0.290 28.391 28.738 -0.096 0.000 0.898 804 Q HN 0.497 nan 8.270 nan 0.000 0.430 805 H N -0.402 118.725 119.070 0.095 0.000 2.321 805 H HA -0.109 4.467 4.556 0.033 0.000 0.300 805 H C 1.946 177.349 175.328 0.126 0.000 1.087 805 H CA 1.576 57.699 56.048 0.125 0.000 1.319 805 H CB -0.367 29.520 29.762 0.207 0.000 1.379 805 H HN 0.288 nan 8.280 nan 0.000 0.501 806 L N 1.277 122.639 121.223 0.232 0.000 2.079 806 L HA -0.169 4.191 4.340 0.033 0.000 0.210 806 L C 2.024 179.021 176.870 0.212 0.000 1.081 806 L CA 2.089 57.037 54.840 0.180 0.000 0.752 806 L CB -0.597 41.500 42.059 0.064 0.000 0.896 806 L HN 0.119 nan 8.230 nan 0.000 0.433 807 D N -1.123 119.375 120.400 0.164 0.000 2.097 807 D HA -0.195 4.465 4.640 0.033 0.000 0.197 807 D C 1.848 178.284 176.300 0.227 0.000 0.984 807 D CA 1.321 55.430 54.000 0.181 0.000 0.826 807 D CB -0.047 40.821 40.800 0.114 0.000 0.973 807 D HN 0.352 nan 8.370 nan 0.000 0.460 808 N N 0.543 119.346 118.700 0.172 0.000 2.069 808 N HA -0.150 4.610 4.740 0.033 0.000 0.191 808 N C 1.480 177.086 175.510 0.160 0.000 1.031 808 N CA 1.008 54.146 53.050 0.146 0.000 0.852 808 N CB -0.602 37.952 38.487 0.112 0.000 1.018 808 N HN 0.309 nan 8.380 nan 0.000 0.423 809 N N 0.712 119.521 118.700 0.181 0.000 2.142 809 N HA -0.111 4.649 4.740 0.033 0.000 0.186 809 N C 1.633 177.293 175.510 0.249 0.000 1.023 809 N CA 0.411 53.536 53.050 0.125 0.000 0.852 809 N CB -0.738 37.861 38.487 0.188 0.000 0.998 809 N HN 0.201 nan 8.380 nan 0.000 0.424 810 F N 2.151 122.245 119.950 0.240 0.000 2.161 810 F HA -0.102 4.444 4.527 0.033 0.000 0.300 810 F C 1.969 177.916 175.800 0.245 0.000 1.089 810 F CA 1.397 59.583 58.000 0.310 0.000 1.282 810 F CB 0.034 39.171 39.000 0.228 0.000 1.010 810 F HN -0.065 nan 8.300 nan 0.000 0.485 811 K N -1.386 119.158 120.400 0.240 0.000 2.155 811 K HA -0.211 4.128 4.320 0.033 0.000 0.203 811 K C 1.986 178.615 176.600 0.048 0.000 1.052 811 K CA 1.476 57.831 56.287 0.112 0.000 0.948 811 K CB -0.603 31.985 32.500 0.147 0.000 0.728 811 K HN 0.367 nan 8.250 nan 0.000 0.448 812 Y N 0.291 120.540 120.300 -0.086 0.000 2.114 812 Y HA -0.256 4.313 4.550 0.032 0.000 0.284 812 Y C 1.687 177.506 175.900 -0.135 0.000 1.143 812 Y CA 1.522 59.511 58.100 -0.185 0.000 1.135 812 Y CB -0.492 37.745 38.460 -0.372 0.000 0.980 812 Y HN 0.086 nan 8.280 nan 0.000 0.499 813 W N 0.849 122.123 121.300 -0.043 0.000 2.350 813 W HA -0.193 4.487 4.660 0.033 0.000 0.289 813 W C 2.322 178.698 176.519 -0.238 0.000 1.215 813 W CA 0.784 58.036 57.345 -0.155 0.000 1.236 813 W CB -0.098 29.341 29.460 -0.034 0.000 1.130 813 W HN -0.109 nan 8.180 nan 0.000 0.541 814 K N -0.126 120.240 120.400 -0.056 0.000 2.057 814 K HA -0.038 4.302 4.320 0.033 0.000 0.206 814 K C 2.241 178.785 176.600 -0.093 0.000 1.050 814 K CA 1.465 57.681 56.287 -0.118 0.000 0.935 814 K CB -1.187 31.209 32.500 -0.173 0.000 0.715 814 K HN 0.284 nan 8.250 nan 0.000 0.439 815 G N 1.036 109.762 108.800 -0.122 0.000 2.471 815 G HA2 -0.166 3.813 3.960 0.033 0.000 0.219 815 G HA3 -0.166 3.813 3.960 0.033 0.000 0.219 815 G C 1.466 176.263 174.900 -0.171 0.000 1.125 815 G CA 0.169 45.192 45.100 -0.127 0.000 0.775 815 G HN 0.172 nan 8.290 nan 0.000 0.548 816 L N 0.276 121.351 121.223 -0.247 0.000 2.552 816 L HA 0.014 4.374 4.340 0.033 0.000 0.227 816 L C 2.296 179.119 176.870 -0.079 0.000 1.146 816 L CA 0.185 54.903 54.840 -0.202 0.000 0.858 816 L CB -0.162 41.761 42.059 -0.227 0.000 0.969 816 L HN 0.183 nan 8.230 nan 0.000 0.451 817 D N 1.159 121.525 120.400 -0.057 0.000 2.088 817 D HA -0.264 4.396 4.640 0.033 0.000 0.191 817 D C 1.157 177.442 176.300 -0.024 0.000 0.992 817 D CA 1.677 55.661 54.000 -0.027 0.000 0.831 817 D CB 0.173 40.959 40.800 -0.023 0.000 0.973 817 D HN 0.369 nan 8.370 nan 0.000 0.447 818 E N -1.591 118.592 120.200 -0.029 0.000 3.708 818 E HA -0.261 4.109 4.350 0.033 0.000 0.307 818 E C 0.448 177.041 176.600 -0.011 0.000 0.696 818 E CA 0.988 57.375 56.400 -0.021 0.000 1.048 818 E CB -0.846 28.840 29.700 -0.023 0.000 1.556 818 E HN 0.420 nan 8.360 nan 0.000 0.448 819 M N 0.000 119.595 119.600 -0.008 0.000 2.572 819 M HA 0.000 4.500 4.480 0.033 0.000 0.227 819 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 819 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 819 M HN 0.000 nan 8.290 nan 0.000 0.411