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 3c10_1_A DATA FIRST_RESID 515 DATA SEQUENCE TLPFTTGLIY DSVMLKHQCS CGDNSRHPEH AGRIQSIWSR LQERGLRSQC DATA SEQUENCE ECLRGRKASL EELQSVHSER HVLLYGTNPL SRLKLDNGKL AGLLAQXXXV DATA SEQUENCE MLPCGGVGVD TDTIWNELHS SNAARWAAGS VTDLAFKVAS RELKNGFAVV DATA SEQUENCE RPPGHHADHS TAMGFCFFNS VAIACRQLQQ QSKASKILIV DWDVHHGNGT DATA SEQUENCE QQTFYQDPSV LYISLHRHDD GNFFPGSGAV DEVGAGSGEG FNVNVAWAGG DATA SEQUENCE LDPPMGDPEY LAAFRIVVMP IAREFSPDLV LVSAGFDAAE GHPAPLGGYH DATA SEQUENCE VSAKCFGYMT QQLMNLAGGA VVLALEGGHD LTAICDASEA CVAALLGNRV DATA SEQUENCE DPLSEEGWKQ KPNLNAIRSL EAVIRVHSKY WGCMQR 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 515 T HA 0.000 nan 4.350 nan 0.000 0.228 515 T C 0.000 174.687 174.700 -0.022 0.000 1.109 515 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 515 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 516 L N 7.014 128.232 121.223 -0.008 0.000 2.615 516 L HA 0.246 4.462 4.340 -0.207 0.000 0.284 516 L C -1.426 175.407 176.870 -0.061 0.000 1.237 516 L CA -0.521 54.311 54.840 -0.013 0.000 0.905 516 L CB -0.338 41.734 42.059 0.022 0.000 1.149 516 L HN 0.555 nan 8.230 nan 0.000 0.499 517 P HA 0.132 nan 4.420 nan 0.000 0.277 517 P C -0.026 177.126 177.300 -0.247 0.000 1.240 517 P CA -0.419 62.453 63.100 -0.380 0.000 0.798 517 P CB 0.331 31.701 31.700 -0.549 0.000 0.979 518 F N -1.009 118.966 119.950 0.043 0.000 3.090 518 F HA -0.228 4.174 4.527 -0.209 0.000 0.282 518 F C 1.201 177.036 175.800 0.059 0.000 0.923 518 F CA 0.956 58.987 58.000 0.052 0.000 0.977 518 F CB -2.748 36.281 39.000 0.049 0.000 0.954 518 F HN 0.355 nan 8.300 nan 0.000 0.695 519 T N -5.263 109.370 114.554 0.131 0.000 3.040 519 T HA 0.120 4.346 4.350 -0.207 0.000 0.250 519 T C 0.659 175.430 174.700 0.118 0.000 1.058 519 T CA 0.582 62.752 62.100 0.116 0.000 0.988 519 T CB 0.373 69.287 68.868 0.076 0.000 0.993 519 T HN 0.190 nan 8.240 nan 0.000 0.519 520 T N 2.464 117.094 114.554 0.126 0.000 2.733 520 T HA 0.597 4.822 4.350 -0.207 0.000 0.294 520 T C 0.441 175.249 174.700 0.180 0.000 0.956 520 T CA -0.595 61.591 62.100 0.143 0.000 0.987 520 T CB 1.154 70.096 68.868 0.122 0.000 0.920 520 T HN 0.417 nan 8.240 nan 0.000 0.470 521 G N 2.991 111.903 108.800 0.187 0.000 2.356 521 G HA2 0.627 4.463 3.960 -0.207 0.000 0.298 521 G HA3 0.627 4.463 3.960 -0.207 0.000 0.298 521 G C -0.730 174.326 174.900 0.260 0.000 1.145 521 G CA -0.585 44.640 45.100 0.208 0.000 0.850 521 G HN 0.657 nan 8.290 nan 0.000 0.487 522 L N 2.329 123.732 121.223 0.300 0.000 2.334 522 L HA 0.510 4.725 4.340 -0.207 0.000 0.276 522 L C -0.437 176.661 176.870 0.380 0.000 1.014 522 L CA -0.982 54.101 54.840 0.405 0.000 0.815 522 L CB 2.116 44.475 42.059 0.501 0.000 1.268 522 L HN 0.209 nan 8.230 nan 0.000 0.428 523 I N 3.227 124.004 120.570 0.344 0.000 2.410 523 I HA 0.393 4.439 4.170 -0.207 0.000 0.286 523 I C -1.398 174.803 176.117 0.141 0.000 1.009 523 I CA -0.350 61.083 61.300 0.222 0.000 1.111 523 I CB 1.743 39.840 38.000 0.162 0.000 1.262 523 I HN 0.535 nan 8.210 nan 0.000 0.443 524 Y N 5.934 126.113 120.300 -0.202 0.000 2.581 524 Y HA 0.540 4.962 4.550 -0.214 0.000 0.337 524 Y C -1.820 173.879 175.900 -0.335 0.000 1.108 524 Y CA -0.787 57.001 58.100 -0.521 0.000 1.033 524 Y CB 1.965 39.425 38.460 -1.667 0.000 1.318 524 Y HN 0.602 nan 8.280 nan 0.000 0.459 525 D N 0.851 120.629 120.400 -1.037 0.000 2.769 525 D HA 0.252 4.768 4.640 -0.207 0.000 0.219 525 D C -0.151 175.514 176.300 -1.057 0.000 1.245 525 D CA 0.125 53.634 54.000 -0.818 0.000 0.801 525 D CB 1.818 42.329 40.800 -0.482 0.000 1.598 525 D HN 0.501 nan 8.370 nan 0.000 0.485 526 S N 0.932 116.240 115.700 -0.654 0.000 2.469 526 S HA -0.142 4.204 4.470 -0.207 0.000 0.238 526 S C 1.971 176.268 174.600 -0.504 0.000 0.998 526 S CA 0.722 58.650 58.200 -0.455 0.000 0.957 526 S CB -0.244 62.838 63.200 -0.196 0.000 0.764 526 S HN 0.371 nan 8.310 nan 0.000 0.514 527 V N 2.250 121.747 119.914 -0.695 0.000 2.313 527 V HA -0.270 3.726 4.120 -0.207 0.000 0.253 527 V C 2.534 178.308 176.094 -0.534 0.000 1.070 527 V CA 2.533 64.394 62.300 -0.730 0.000 1.057 527 V CB -0.706 30.331 31.823 -1.310 0.000 0.653 527 V HN 0.594 nan 8.190 nan 0.000 0.450 528 M N -1.137 118.133 119.600 -0.549 0.000 2.492 528 M HA -0.022 4.334 4.480 -0.207 0.000 0.262 528 M C 1.862 178.035 176.300 -0.212 0.000 1.090 528 M CA 1.211 56.317 55.300 -0.324 0.000 1.110 528 M CB -0.241 32.183 32.600 -0.293 0.000 1.407 528 M HN 0.309 nan 8.290 nan 0.000 0.470 529 L N -0.154 120.919 121.223 -0.249 0.000 2.275 529 L HA -0.154 4.062 4.340 -0.207 0.000 0.215 529 L C 2.106 178.885 176.870 -0.152 0.000 1.119 529 L CA 0.800 55.549 54.840 -0.151 0.000 0.790 529 L CB -0.741 41.241 42.059 -0.127 0.000 0.919 529 L HN 0.227 nan 8.230 nan 0.000 0.443 530 K N -0.486 119.779 120.400 -0.225 0.000 2.486 530 K HA -0.069 4.126 4.320 -0.207 0.000 0.194 530 K C 0.375 176.890 176.600 -0.142 0.000 1.033 530 K CA 0.168 56.271 56.287 -0.306 0.000 1.004 530 K CB -0.313 31.818 32.500 -0.615 0.000 0.798 530 K HN 0.258 nan 8.250 nan 0.000 0.495 531 H N 2.523 121.492 119.070 -0.169 0.000 3.330 531 H HA 0.090 4.519 4.556 -0.211 0.000 0.260 531 H C -0.872 174.391 175.328 -0.109 0.000 1.439 531 H CA 0.368 56.329 56.048 -0.145 0.000 1.540 531 H CB -0.365 29.320 29.762 -0.130 0.000 1.698 531 H HN 0.007 nan 8.280 nan 0.000 0.516 532 Q N 3.402 123.030 119.800 -0.286 0.000 2.345 532 Q HA 0.254 4.469 4.340 -0.207 0.000 0.275 532 Q C -0.743 175.105 176.000 -0.253 0.000 1.063 532 Q CA -1.013 54.621 55.803 -0.281 0.000 0.819 532 Q CB 2.207 30.860 28.738 -0.142 0.000 1.356 532 Q HN 0.610 nan 8.270 nan 0.000 0.418 533 C N 1.486 120.595 119.300 -0.318 0.000 2.665 533 C HA 0.014 4.350 4.460 -0.207 0.000 0.416 533 C C 1.954 176.877 174.990 -0.111 0.000 1.305 533 C CA 0.716 59.578 59.018 -0.260 0.000 1.903 533 C CB -0.030 27.419 27.740 -0.484 0.000 2.704 533 C HN 1.038 nan 8.230 nan 0.000 0.629 534 S N 2.331 117.995 115.700 -0.061 0.000 2.507 534 S HA -0.142 4.204 4.470 -0.207 0.000 0.235 534 S C 1.577 176.179 174.600 0.004 0.000 0.988 534 S CA 1.068 59.255 58.200 -0.022 0.000 0.944 534 S CB -0.947 62.246 63.200 -0.011 0.000 0.762 534 S HN 1.052 nan 8.310 nan 0.000 0.526 535 C N 0.934 120.251 119.300 0.027 0.000 2.500 535 C HA 0.538 4.873 4.460 -0.207 0.000 0.273 535 C C 2.068 177.084 174.990 0.044 0.000 1.428 535 C CA -0.425 58.627 59.018 0.056 0.000 1.766 535 C CB -1.816 25.994 27.740 0.118 0.000 1.817 535 C HN 0.864 nan 8.230 nan 0.000 0.543 536 G N 1.116 109.934 108.800 0.030 0.000 2.225 536 G HA2 -0.219 3.616 3.960 -0.207 0.000 0.267 536 G HA3 -0.219 3.616 3.960 -0.207 0.000 0.267 536 G C -0.391 174.519 174.900 0.017 0.000 1.024 536 G CA 0.867 45.975 45.100 0.013 0.000 0.784 536 G HN 0.721 nan 8.290 nan 0.000 0.507 537 D N -0.386 120.048 120.400 0.055 0.000 2.420 537 D HA 0.380 4.896 4.640 -0.207 0.000 0.255 537 D C 1.292 177.603 176.300 0.018 0.000 1.185 537 D CA -0.831 53.178 54.000 0.014 0.000 0.904 537 D CB 0.108 40.900 40.800 -0.014 0.000 1.102 537 D HN -0.048 nan 8.370 nan 0.000 0.534 538 N N 0.777 119.444 118.700 -0.055 0.000 2.430 538 N HA -0.172 4.444 4.740 -0.207 0.000 0.186 538 N C 1.720 177.133 175.510 -0.163 0.000 1.032 538 N CA 0.547 53.513 53.050 -0.140 0.000 0.893 538 N CB 0.087 38.347 38.487 -0.377 0.000 0.957 538 N HN 0.410 nan 8.380 nan 0.000 0.442 539 S N 1.677 117.293 115.700 -0.141 0.000 2.356 539 S HA -0.145 4.200 4.470 -0.207 0.000 0.223 539 S C 1.587 176.087 174.600 -0.167 0.000 1.032 539 S CA 0.833 58.953 58.200 -0.133 0.000 1.005 539 S CB 0.034 63.175 63.200 -0.099 0.000 0.867 539 S HN 0.544 nan 8.310 nan 0.000 0.449 540 R N -0.410 119.926 120.500 -0.273 0.000 2.359 540 R HA 0.234 4.450 4.340 -0.207 0.000 0.231 540 R C -0.377 175.601 176.300 -0.537 0.000 0.913 540 R CA -0.028 55.836 56.100 -0.393 0.000 1.075 540 R CB -0.220 29.814 30.300 -0.442 0.000 1.087 540 R HN 0.428 nan 8.270 nan 0.000 0.515 541 H N 1.226 120.250 119.070 -0.076 0.000 2.607 541 H HA 0.205 4.635 4.556 -0.210 0.000 0.248 541 H C -2.042 173.189 175.328 -0.162 0.000 1.355 541 H CA -2.271 53.711 56.048 -0.111 0.000 1.524 541 H CB 1.631 31.331 29.762 -0.103 0.000 1.563 541 H HN -0.003 nan 8.280 nan 0.000 0.509 542 P HA -0.128 nan 4.420 nan 0.000 0.220 542 P C 0.820 177.981 177.300 -0.230 0.000 1.148 542 P CA 0.867 63.815 63.100 -0.255 0.000 0.803 542 P CB 0.813 32.279 31.700 -0.391 0.000 0.782 543 E N 1.373 121.236 120.200 -0.561 0.000 1.892 543 E HA 0.039 4.265 4.350 -0.207 0.000 0.271 543 E C -0.356 176.086 176.600 -0.263 0.000 1.146 543 E CA -0.333 55.751 56.400 -0.526 0.000 1.096 543 E CB -0.872 28.216 29.700 -1.020 0.000 1.155 543 E HN 0.455 nan 8.360 nan 0.000 0.458 544 H N -1.318 117.664 119.070 -0.146 0.000 2.710 544 H HA 0.666 5.102 4.556 -0.200 0.000 0.361 544 H C 0.914 176.223 175.328 -0.032 0.000 1.175 544 H CA -0.275 55.713 56.048 -0.099 0.000 1.206 544 H CB 1.292 31.013 29.762 -0.068 0.000 1.750 544 H HN 0.003 nan 8.280 nan 0.000 0.553 545 A N 1.531 124.381 122.820 0.050 0.000 1.986 545 A HA -0.121 4.074 4.320 -0.207 0.000 0.220 545 A C 2.368 179.988 177.584 0.059 0.000 1.171 545 A CA 1.801 53.856 52.037 0.031 0.000 0.640 545 A CB -1.676 17.343 19.000 0.031 0.000 0.811 545 A HN 0.969 nan 8.150 nan 0.000 0.451 546 G N -0.216 108.712 108.800 0.213 0.000 2.475 546 G HA2 -0.278 3.558 3.960 -0.207 0.000 0.220 546 G HA3 -0.278 3.558 3.960 -0.207 0.000 0.220 546 G C 1.664 176.595 174.900 0.052 0.000 1.125 546 G CA 0.982 46.215 45.100 0.221 0.000 0.755 546 G HN 0.655 nan 8.290 nan 0.000 0.565 547 R N 0.541 120.912 120.500 -0.216 0.000 2.122 547 R HA -0.182 4.033 4.340 -0.207 0.000 0.236 547 R C 2.688 179.051 176.300 0.104 0.000 1.129 547 R CA 2.056 58.122 56.100 -0.057 0.000 0.925 547 R CB -0.811 29.431 30.300 -0.096 0.000 0.850 547 R HN 0.652 nan 8.270 nan 0.000 0.431 548 I N -1.635 119.015 120.570 0.132 0.000 2.439 548 I HA -0.144 3.902 4.170 -0.207 0.000 0.251 548 I C 2.559 178.886 176.117 0.350 0.000 1.139 548 I CA 1.287 62.748 61.300 0.269 0.000 1.438 548 I CB -0.392 37.766 38.000 0.263 0.000 1.085 548 I HN 0.165 nan 8.210 nan 0.000 0.427 549 Q N 1.905 121.873 119.800 0.280 0.000 2.083 549 Q HA -0.183 4.032 4.340 -0.207 0.000 0.198 549 Q C 2.456 178.570 176.000 0.191 0.000 0.969 549 Q CA 2.328 58.288 55.803 0.262 0.000 0.838 549 Q CB -0.039 28.825 28.738 0.209 0.000 0.900 549 Q HN 0.748 nan 8.270 nan 0.000 0.436 550 S N 0.409 116.204 115.700 0.158 0.000 2.359 550 S HA -0.192 4.154 4.470 -0.207 0.000 0.224 550 S C 1.930 176.596 174.600 0.110 0.000 1.035 550 S CA 1.418 59.689 58.200 0.118 0.000 1.018 550 S CB -0.754 62.515 63.200 0.114 0.000 0.876 550 S HN 0.474 nan 8.310 nan 0.000 0.448 551 I N 0.104 120.769 120.570 0.157 0.000 2.226 551 I HA -0.156 3.890 4.170 -0.207 0.000 0.245 551 I C 2.547 178.762 176.117 0.164 0.000 1.100 551 I CA 1.626 63.023 61.300 0.162 0.000 1.374 551 I CB -0.459 37.697 38.000 0.260 0.000 1.057 551 I HN 0.480 nan 8.210 nan 0.000 0.413 552 W N 1.994 123.232 121.300 -0.104 0.000 2.358 552 W HA -0.267 4.263 4.660 -0.216 0.000 0.303 552 W C 2.762 179.164 176.519 -0.195 0.000 1.208 552 W CA 1.751 58.926 57.345 -0.284 0.000 1.274 552 W CB 0.050 29.052 29.460 -0.764 0.000 1.138 552 W HN 0.283 nan 8.180 nan 0.000 0.515 553 S N 0.357 116.001 115.700 -0.093 0.000 2.371 553 S HA -0.204 4.141 4.470 -0.207 0.000 0.224 553 S C 1.686 176.185 174.600 -0.170 0.000 1.029 553 S CA 1.102 59.201 58.200 -0.169 0.000 0.978 553 S CB -0.677 62.494 63.200 -0.048 0.000 0.833 553 S HN 0.189 nan 8.310 nan 0.000 0.466 554 R N 1.850 122.288 120.500 -0.103 0.000 2.096 554 R HA 0.013 4.229 4.340 -0.207 0.000 0.240 554 R C 2.159 178.364 176.300 -0.158 0.000 1.139 554 R CA 1.650 57.689 56.100 -0.101 0.000 0.952 554 R CB -1.216 29.045 30.300 -0.064 0.000 0.854 554 R HN 0.514 nan 8.270 nan 0.000 0.436 555 L N 0.116 121.210 121.223 -0.214 0.000 2.079 555 L HA -0.238 3.978 4.340 -0.207 0.000 0.210 555 L C 2.618 179.307 176.870 -0.303 0.000 1.081 555 L CA 1.781 56.457 54.840 -0.273 0.000 0.752 555 L CB -0.578 41.270 42.059 -0.351 0.000 0.896 555 L HN 0.362 nan 8.230 nan 0.000 0.433 556 Q N 0.682 120.256 119.800 -0.376 0.000 2.016 556 Q HA -0.213 4.003 4.340 -0.207 0.000 0.200 556 Q C 1.918 177.807 176.000 -0.184 0.000 0.978 556 Q CA 1.836 57.456 55.803 -0.306 0.000 0.833 556 Q CB -0.156 28.380 28.738 -0.335 0.000 0.895 556 Q HN 0.434 nan 8.270 nan 0.000 0.427 557 E N -0.299 119.808 120.200 -0.155 0.000 2.049 557 E HA -0.202 4.023 4.350 -0.207 0.000 0.198 557 E C 1.807 178.352 176.600 -0.091 0.000 1.007 557 E CA 1.310 57.648 56.400 -0.104 0.000 0.809 557 E CB -0.104 29.544 29.700 -0.086 0.000 0.749 557 E HN 0.243 nan 8.360 nan 0.000 0.450 558 R N -0.380 120.060 120.500 -0.100 0.000 2.323 558 R HA 0.045 4.260 4.340 -0.207 0.000 0.198 558 R C 1.133 177.384 176.300 -0.081 0.000 0.988 558 R CA 0.788 56.837 56.100 -0.084 0.000 1.041 558 R CB -0.091 30.158 30.300 -0.085 0.000 0.926 558 R HN 0.358 nan 8.270 nan 0.000 0.476 559 G N 1.175 109.919 108.800 -0.093 0.000 2.160 559 G HA2 -0.250 3.585 3.960 -0.207 0.000 0.244 559 G HA3 -0.250 3.585 3.960 -0.207 0.000 0.244 559 G C 0.618 175.474 174.900 -0.074 0.000 1.022 559 G CA 0.290 45.344 45.100 -0.077 0.000 0.741 559 G HN 0.352 nan 8.290 nan 0.000 0.508 560 L N -1.252 119.912 121.223 -0.099 0.000 2.253 560 L HA 0.220 4.435 4.340 -0.207 0.000 0.205 560 L C 2.991 179.816 176.870 -0.075 0.000 1.078 560 L CA 0.516 55.307 54.840 -0.082 0.000 0.805 560 L CB -0.426 41.576 42.059 -0.095 0.000 0.963 560 L HN 0.183 nan 8.230 nan 0.000 0.459 561 R N 0.748 121.161 120.500 -0.144 0.000 2.103 561 R HA -0.189 4.027 4.340 -0.207 0.000 0.242 561 R C 2.537 178.821 176.300 -0.028 0.000 1.142 561 R CA 2.031 58.033 56.100 -0.163 0.000 0.960 561 R CB -0.471 29.618 30.300 -0.351 0.000 0.858 561 R HN 0.479 nan 8.270 nan 0.000 0.439 562 S N 0.310 116.002 115.700 -0.013 0.000 2.474 562 S HA -0.118 4.227 4.470 -0.207 0.000 0.235 562 S C 1.631 176.334 174.600 0.173 0.000 0.997 562 S CA 0.719 58.962 58.200 0.073 0.000 0.949 562 S CB -0.015 63.210 63.200 0.042 0.000 0.766 562 S HN 0.390 nan 8.310 nan 0.000 0.517 563 Q N -0.302 119.554 119.800 0.092 0.000 2.432 563 Q HA 0.186 4.402 4.340 -0.207 0.000 0.205 563 Q C 0.070 176.148 176.000 0.130 0.000 0.945 563 Q CA 0.191 56.023 55.803 0.048 0.000 0.924 563 Q CB 0.021 28.742 28.738 -0.029 0.000 1.016 563 Q HN 0.551 nan 8.270 nan 0.000 0.503 564 C N 1.220 120.653 119.300 0.221 0.000 2.435 564 C HA 0.297 4.632 4.460 -0.207 0.000 0.333 564 C C 0.348 175.530 174.990 0.319 0.000 1.202 564 C CA -1.098 58.073 59.018 0.255 0.000 1.830 564 C CB 1.341 29.191 27.740 0.182 0.000 2.326 564 C HN 0.321 nan 8.230 nan 0.000 0.507 565 E N 1.306 121.688 120.200 0.303 0.000 2.161 565 E HA 0.147 4.373 4.350 -0.207 0.000 0.263 565 E C -0.599 176.121 176.600 0.200 0.000 1.185 565 E CA 0.061 56.584 56.400 0.204 0.000 0.938 565 E CB -0.249 29.562 29.700 0.187 0.000 1.023 565 E HN 0.648 nan 8.360 nan 0.000 0.433 566 C N 5.841 125.256 119.300 0.191 0.000 2.514 566 C HA 0.455 4.790 4.460 -0.207 0.000 0.392 566 C C 0.121 175.244 174.990 0.223 0.000 1.294 566 C CA -0.729 58.447 59.018 0.262 0.000 1.957 566 C CB -0.963 26.968 27.740 0.319 0.000 2.541 566 C HN 0.674 nan 8.230 nan 0.000 0.569 567 L N 3.043 124.412 121.223 0.242 0.000 2.323 567 L HA 0.567 4.783 4.340 -0.207 0.000 0.265 567 L C 1.277 178.262 176.870 0.192 0.000 1.012 567 L CA -0.567 54.382 54.840 0.182 0.000 0.820 567 L CB 1.135 43.283 42.059 0.147 0.000 1.334 567 L HN 0.627 nan 8.230 nan 0.000 0.427 568 R N 0.794 121.400 120.500 0.176 0.000 2.156 568 R HA 0.288 4.503 4.340 -0.207 0.000 0.207 568 R C 0.612 177.111 176.300 0.331 0.000 1.040 568 R CA 0.565 56.807 56.100 0.236 0.000 1.013 568 R CB 0.471 30.928 30.300 0.261 0.000 0.931 568 R HN 0.949 nan 8.270 nan 0.000 0.465 569 G N 1.513 110.398 108.800 0.142 0.000 2.698 569 G HA2 -0.283 3.553 3.960 -0.207 0.000 0.225 569 G HA3 -0.283 3.553 3.960 -0.207 0.000 0.225 569 G C -0.871 173.707 174.900 -0.537 0.000 1.345 569 G CA -0.138 44.898 45.100 -0.107 0.000 0.871 569 G HN 0.454 nan 8.290 nan 0.000 0.540 570 R N -1.823 117.876 120.500 -1.336 0.000 2.752 570 R HA 0.652 4.867 4.340 -0.207 0.000 0.277 570 R C -0.805 174.633 176.300 -1.436 0.000 1.024 570 R CA -1.135 53.999 56.100 -1.610 0.000 0.866 570 R CB 0.662 30.566 30.300 -0.660 0.000 1.278 570 R HN 0.586 nan 8.270 nan 0.000 0.473 571 K N 0.782 120.684 120.400 -0.830 0.000 2.298 571 K HA 0.428 4.624 4.320 -0.207 0.000 0.280 571 K C -0.025 176.427 176.600 -0.246 0.000 1.032 571 K CA -0.057 56.038 56.287 -0.321 0.000 0.958 571 K CB 1.346 33.803 32.500 -0.071 0.000 0.978 571 K HN 0.625 nan 8.250 nan 0.000 0.472 572 A N 2.193 124.907 122.820 -0.176 0.000 2.445 572 A HA 0.121 4.317 4.320 -0.207 0.000 0.242 572 A C 0.401 177.902 177.584 -0.138 0.000 1.075 572 A CA -0.307 51.639 52.037 -0.151 0.000 0.777 572 A CB 0.128 19.041 19.000 -0.146 0.000 1.013 572 A HN 0.778 nan 8.150 nan 0.000 0.493 573 S N 1.563 117.192 115.700 -0.119 0.000 2.603 573 S HA 0.317 4.663 4.470 -0.207 0.000 0.268 573 S C 0.939 175.474 174.600 -0.108 0.000 1.317 573 S CA -0.636 57.505 58.200 -0.097 0.000 1.012 573 S CB 0.448 63.601 63.200 -0.079 0.000 0.926 573 S HN 0.490 nan 8.310 nan 0.000 0.539 574 L N 1.233 122.404 121.223 -0.087 0.000 2.043 574 L HA -0.082 4.134 4.340 -0.207 0.000 0.212 574 L C 2.742 179.576 176.870 -0.060 0.000 1.075 574 L CA 2.015 56.806 54.840 -0.082 0.000 0.752 574 L CB -1.572 40.459 42.059 -0.047 0.000 0.891 574 L HN 0.994 nan 8.230 nan 0.000 0.432 575 E N -0.393 119.781 120.200 -0.044 0.000 2.077 575 E HA -0.235 3.991 4.350 -0.207 0.000 0.193 575 E C 2.003 178.591 176.600 -0.021 0.000 0.989 575 E CA 1.281 57.666 56.400 -0.025 0.000 0.800 575 E CB 0.077 29.764 29.700 -0.022 0.000 0.746 575 E HN 0.568 nan 8.360 nan 0.000 0.452 576 E N 0.395 120.574 120.200 -0.035 0.000 2.051 576 E HA -0.200 4.026 4.350 -0.207 0.000 0.192 576 E C 2.307 178.894 176.600 -0.021 0.000 0.991 576 E CA 1.097 57.485 56.400 -0.019 0.000 0.799 576 E CB -0.097 29.584 29.700 -0.032 0.000 0.748 576 E HN 0.320 nan 8.360 nan 0.000 0.449 577 L N 0.775 121.951 121.223 -0.079 0.000 2.043 577 L HA -0.262 3.954 4.340 -0.207 0.000 0.212 577 L C 2.388 179.286 176.870 0.047 0.000 1.075 577 L CA 1.349 56.138 54.840 -0.086 0.000 0.752 577 L CB -0.402 41.464 42.059 -0.322 0.000 0.891 577 L HN 0.175 nan 8.230 nan 0.000 0.432 578 Q N -0.503 119.311 119.800 0.023 0.000 2.515 578 Q HA -0.093 4.122 4.340 -0.207 0.000 0.212 578 Q C 2.186 178.208 176.000 0.037 0.000 0.970 578 Q CA 1.057 56.887 55.803 0.046 0.000 0.941 578 Q CB 0.036 28.794 28.738 0.032 0.000 0.998 578 Q HN 0.604 nan 8.270 nan 0.000 0.518 579 S N -1.323 114.392 115.700 0.025 0.000 2.474 579 S HA -0.043 4.303 4.470 -0.207 0.000 0.235 579 S C 1.602 176.188 174.600 -0.024 0.000 0.997 579 S CA 0.653 58.863 58.200 0.017 0.000 0.949 579 S CB 0.231 63.451 63.200 0.034 0.000 0.766 579 S HN 0.147 nan 8.310 nan 0.000 0.517 580 V N 0.070 119.944 119.914 -0.066 0.000 3.371 580 V HA 0.270 4.266 4.120 -0.207 0.000 0.246 580 V C 0.383 176.310 176.094 -0.278 0.000 1.303 580 V CA 0.085 62.237 62.300 -0.247 0.000 1.156 580 V CB -0.040 31.529 31.823 -0.423 0.000 0.929 580 V HN 0.526 nan 8.190 nan 0.000 0.459 581 H N 0.462 119.521 119.070 -0.019 0.000 2.616 581 H HA 0.534 4.963 4.556 -0.211 0.000 0.353 581 H C 0.127 175.262 175.328 -0.321 0.000 1.170 581 H CA 0.150 56.070 56.048 -0.213 0.000 1.212 581 H CB 1.874 31.629 29.762 -0.012 0.000 1.653 581 H HN 0.338 nan 8.280 nan 0.000 0.537 582 S N 0.161 115.521 115.700 -0.566 0.000 2.584 582 S HA -0.051 4.295 4.470 -0.207 0.000 0.270 582 S C 1.265 175.856 174.600 -0.015 0.000 1.346 582 S CA -0.391 57.609 58.200 -0.333 0.000 1.018 582 S CB 1.316 64.314 63.200 -0.336 0.000 0.899 582 S HN 0.837 nan 8.310 nan 0.000 0.542 583 E N 1.546 121.759 120.200 0.022 0.000 2.110 583 E HA -0.233 3.993 4.350 -0.207 0.000 0.193 583 E C 2.299 178.921 176.600 0.037 0.000 0.988 583 E CA 1.253 57.675 56.400 0.036 0.000 0.804 583 E CB -0.156 29.560 29.700 0.026 0.000 0.745 583 E HN 0.772 nan 8.360 nan 0.000 0.458 584 R N 0.218 120.735 120.500 0.029 0.000 2.096 584 R HA -0.206 4.010 4.340 -0.207 0.000 0.235 584 R C 2.004 178.311 176.300 0.011 0.000 1.127 584 R CA 2.026 58.130 56.100 0.007 0.000 0.968 584 R CB -1.225 29.074 30.300 -0.002 0.000 0.861 584 R HN 0.347 nan 8.270 nan 0.000 0.440 585 H N 0.982 120.046 119.070 -0.011 0.000 2.321 585 H HA -0.008 4.423 4.556 -0.209 0.000 0.300 585 H C 2.065 177.489 175.328 0.161 0.000 1.087 585 H CA 2.309 58.400 56.048 0.072 0.000 1.319 585 H CB 0.094 29.926 29.762 0.118 0.000 1.379 585 H HN 0.010 nan 8.280 nan 0.000 0.501 586 V N 0.614 120.680 119.914 0.254 0.000 2.295 586 V HA -0.262 3.734 4.120 -0.207 0.000 0.246 586 V C 2.621 178.768 176.094 0.088 0.000 1.049 586 V CA 1.911 64.336 62.300 0.208 0.000 1.024 586 V CB -0.614 31.273 31.823 0.108 0.000 0.648 586 V HN 0.417 nan 8.190 nan 0.000 0.447 587 L N -0.959 120.269 121.223 0.009 0.000 2.093 587 L HA -0.168 4.047 4.340 -0.207 0.000 0.208 587 L C 2.434 179.230 176.870 -0.124 0.000 1.085 587 L CA 1.011 55.827 54.840 -0.039 0.000 0.755 587 L CB -0.573 41.459 42.059 -0.045 0.000 0.904 587 L HN 0.331 nan 8.230 nan 0.000 0.435 588 L N -0.764 120.295 121.223 -0.274 0.000 1.994 588 L HA -0.228 3.987 4.340 -0.207 0.000 0.208 588 L C 2.082 178.545 176.870 -0.677 0.000 1.071 588 L CA 2.095 56.573 54.840 -0.602 0.000 0.745 588 L CB -0.538 40.932 42.059 -0.982 0.000 0.892 588 L HN 0.150 nan 8.230 nan 0.000 0.431 589 Y N -1.679 118.487 120.300 -0.224 0.000 2.458 589 Y HA 0.344 4.773 4.550 -0.202 0.000 0.254 589 Y C 2.202 178.288 175.900 0.309 0.000 1.120 589 Y CA 0.352 58.339 58.100 -0.188 0.000 1.282 589 Y CB -0.449 37.658 38.460 -0.588 0.000 1.109 589 Y HN 0.164 nan 8.280 nan 0.000 0.526 590 G N -0.573 108.476 108.800 0.415 0.000 2.986 590 G HA2 0.120 3.956 3.960 -0.207 0.000 0.213 590 G HA3 0.120 3.956 3.960 -0.207 0.000 0.213 590 G C 0.529 175.524 174.900 0.158 0.000 1.156 590 G CA 0.642 45.929 45.100 0.312 0.000 0.763 590 G HN 0.287 nan 8.290 nan 0.000 0.547 591 T N -2.003 112.625 114.554 0.123 0.000 2.916 591 T HA 0.632 4.857 4.350 -0.207 0.000 0.292 591 T C -1.039 173.718 174.700 0.095 0.000 1.064 591 T CA -1.004 61.141 62.100 0.076 0.000 1.011 591 T CB 2.706 71.591 68.868 0.028 0.000 1.152 591 T HN -0.117 nan 8.240 nan 0.000 0.510 592 N N 1.519 120.258 118.700 0.064 0.000 2.292 592 N HA 0.557 5.173 4.740 -0.207 0.000 0.303 592 N C -2.975 172.553 175.510 0.030 0.000 1.140 592 N CA -1.601 51.486 53.050 0.062 0.000 0.788 592 N CB 1.956 40.466 38.487 0.039 0.000 1.361 592 N HN 0.493 nan 8.380 nan 0.000 0.489 593 P HA 0.293 nan 4.420 nan 0.000 0.282 593 P C -0.952 176.349 177.300 0.002 0.000 1.274 593 P CA -0.241 62.865 63.100 0.010 0.000 0.770 593 P CB 0.248 31.954 31.700 0.011 0.000 0.867 594 L N 0.957 122.179 121.223 -0.003 0.000 2.372 594 L HA 0.596 4.812 4.340 -0.207 0.000 0.273 594 L C 0.447 177.316 176.870 -0.002 0.000 0.989 594 L CA -0.730 54.109 54.840 -0.002 0.000 0.841 594 L CB 1.590 43.646 42.059 -0.005 0.000 1.225 594 L HN 0.145 nan 8.230 nan 0.000 0.414 595 S N 1.407 117.108 115.700 0.002 0.000 2.606 595 S HA 0.447 4.792 4.470 -0.207 0.000 0.257 595 S C 1.401 176.001 174.600 0.000 0.000 1.327 595 S CA 0.442 58.644 58.200 0.003 0.000 0.984 595 S CB 0.883 64.088 63.200 0.007 0.000 0.941 595 S HN 0.867 nan 8.310 nan 0.000 0.576 596 R N 1.449 121.949 120.500 0.001 0.000 2.363 596 R HA 0.391 4.607 4.340 -0.207 0.000 0.236 596 R C 0.687 176.986 176.300 -0.002 0.000 0.966 596 R CA 0.129 56.228 56.100 -0.001 0.000 1.100 596 R CB -1.353 nan 30.300 nan 0.000 1.125 596 R HN 0.639 nan 8.270 nan 0.000 0.514 597 L N 1.381 122.603 121.223 -0.001 0.000 2.453 597 L HA 0.312 4.528 4.340 -0.207 0.000 0.272 597 L C 0.724 177.591 176.870 -0.005 0.000 1.182 597 L CA -0.133 54.705 54.840 -0.003 0.000 0.858 597 L CB 1.029 43.086 42.059 -0.002 0.000 1.120 597 L HN 0.442 nan 8.230 nan 0.000 0.474 598 K N 7.064 127.461 120.400 -0.006 0.000 2.231 598 K HA 0.535 4.731 4.320 -0.207 0.000 0.275 598 K C -0.953 175.642 176.600 -0.008 0.000 1.105 598 K CA -0.169 56.113 56.287 -0.007 0.000 0.931 598 K CB -0.198 32.298 32.500 -0.007 0.000 1.296 598 K HN 0.563 nan 8.250 nan 0.000 0.446 599 L N 2.410 123.628 121.223 -0.008 0.000 2.362 599 L HA 0.409 4.624 4.340 -0.207 0.000 0.271 599 L C 0.085 176.950 176.870 -0.009 0.000 1.002 599 L CA -1.420 53.414 54.840 -0.009 0.000 0.818 599 L CB 2.141 44.194 42.059 -0.010 0.000 1.298 599 L HN 0.891 nan 8.230 nan 0.000 0.420 600 D N 0.135 120.530 120.400 -0.008 0.000 2.361 600 D HA -0.007 4.509 4.640 -0.207 0.000 0.239 600 D C 0.524 176.819 176.300 -0.009 0.000 1.200 600 D CA -0.378 53.617 54.000 -0.008 0.000 0.915 600 D CB 0.642 41.438 40.800 -0.007 0.000 1.170 600 D HN 0.317 nan 8.370 nan 0.000 0.444 601 N N 0.302 118.997 118.700 -0.009 0.000 2.381 601 N HA -0.019 4.596 4.740 -0.207 0.000 0.182 601 N C 1.970 177.474 175.510 -0.011 0.000 1.025 601 N CA 1.080 54.124 53.050 -0.010 0.000 0.888 601 N CB -0.442 38.040 38.487 -0.009 0.000 0.965 601 N HN 0.699 nan 8.380 nan 0.000 0.438 602 G N 1.599 110.393 108.800 -0.010 0.000 2.418 602 G HA2 -0.235 3.601 3.960 -0.207 0.000 0.217 602 G HA3 -0.235 3.601 3.960 -0.207 0.000 0.217 602 G C 1.598 176.490 174.900 -0.013 0.000 1.158 602 G CA 0.683 45.776 45.100 -0.011 0.000 0.771 602 G HN 0.223 nan 8.290 nan 0.000 0.545 603 K N 0.531 120.923 120.400 -0.014 0.000 2.057 603 K HA 0.076 4.272 4.320 -0.207 0.000 0.207 603 K C 2.524 179.110 176.600 -0.023 0.000 1.049 603 K CA 0.512 56.789 56.287 -0.018 0.000 0.931 603 K CB -0.833 31.657 32.500 -0.016 0.000 0.714 603 K HN 0.353 nan 8.250 nan 0.000 0.440 604 L N 0.748 121.959 121.223 -0.019 0.000 2.042 604 L HA -0.168 4.048 4.340 -0.207 0.000 0.210 604 L C 2.579 179.435 176.870 -0.023 0.000 1.076 604 L CA 1.327 56.154 54.840 -0.021 0.000 0.749 604 L CB -0.685 41.364 42.059 -0.016 0.000 0.893 604 L HN 0.129 nan 8.230 nan 0.000 0.432 605 A N 0.163 122.971 122.820 -0.020 0.000 1.969 605 A HA -0.054 4.141 4.320 -0.207 0.000 0.218 605 A C 2.393 179.962 177.584 -0.025 0.000 1.169 605 A CA 1.454 53.479 52.037 -0.021 0.000 0.635 605 A CB -0.996 17.995 19.000 -0.016 0.000 0.810 605 A HN 0.438 nan 8.150 nan 0.000 0.445 606 G N -0.096 108.687 108.800 -0.028 0.000 2.402 606 G HA2 -0.144 3.692 3.960 -0.207 0.000 0.216 606 G HA3 -0.144 3.692 3.960 -0.207 0.000 0.216 606 G C 1.463 176.335 174.900 -0.047 0.000 1.162 606 G CA 0.909 45.989 45.100 -0.034 0.000 0.777 606 G HN 0.423 nan 8.290 nan 0.000 0.539 607 L N -0.032 121.161 121.223 -0.051 0.000 2.265 607 L HA 0.053 4.269 4.340 -0.207 0.000 0.215 607 L C 2.667 179.503 176.870 -0.057 0.000 1.117 607 L CA 0.289 55.089 54.840 -0.066 0.000 0.782 607 L CB -0.196 41.826 42.059 -0.061 0.000 0.914 607 L HN 0.218 nan 8.230 nan 0.000 0.441 608 L N -0.929 120.269 121.223 -0.042 0.000 2.270 608 L HA -0.020 4.195 4.340 -0.207 0.000 0.210 608 L C 2.754 179.603 176.870 -0.035 0.000 1.104 608 L CA 0.564 55.383 54.840 -0.035 0.000 0.804 608 L CB -0.468 41.575 42.059 -0.026 0.000 0.937 608 L HN 0.178 nan 8.230 nan 0.000 0.450 609 A N -0.249 122.549 122.820 -0.036 0.000 2.019 609 A HA -0.144 4.052 4.320 -0.207 0.000 0.219 609 A C 1.227 178.787 177.584 -0.040 0.000 1.164 609 A CA 0.972 52.989 52.037 -0.034 0.000 0.644 609 A CB -0.308 18.673 19.000 -0.031 0.000 0.805 609 A HN 0.457 nan 8.150 nan 0.000 0.449 615 M N 5.998 125.624 119.600 0.043 0.000 2.188 615 M HA 0.526 4.881 4.480 -0.207 0.000 0.354 615 M C -0.748 175.584 176.300 0.054 0.000 1.342 615 M CA 0.457 55.786 55.300 0.048 0.000 1.117 615 M CB 0.407 33.029 32.600 0.036 0.000 1.670 615 M HN 0.533 nan 8.290 nan 0.000 0.466 616 L N 7.649 128.913 121.223 0.069 0.000 2.421 616 L HA 0.369 4.585 4.340 -0.207 0.000 0.263 616 L C -1.388 175.519 176.870 0.062 0.000 1.122 616 L CA -1.824 53.063 54.840 0.078 0.000 0.804 616 L CB 0.472 42.602 42.059 0.119 0.000 1.150 616 L HN 0.585 nan 8.230 nan 0.000 0.457 617 P HA -0.163 nan 4.420 nan 0.000 0.216 617 P C 1.389 178.712 177.300 0.038 0.000 1.150 617 P CA 1.213 64.334 63.100 0.035 0.000 0.843 617 P CB -0.043 31.670 31.700 0.023 0.000 0.787 618 C N -3.451 115.886 119.300 0.060 0.000 2.539 618 C HA 0.528 4.864 4.460 -0.207 0.000 0.271 618 C C 2.011 177.038 174.990 0.062 0.000 1.412 618 C CA -0.063 58.993 59.018 0.064 0.000 1.729 618 C CB -1.524 26.286 27.740 0.117 0.000 1.739 618 C HN 0.438 nan 8.230 nan 0.000 0.570 619 G N 0.025 108.860 108.800 0.058 0.000 2.176 619 G HA2 0.009 3.845 3.960 -0.207 0.000 0.253 619 G HA3 0.009 3.845 3.960 -0.207 0.000 0.253 619 G C 0.473 175.406 174.900 0.056 0.000 0.979 619 G CA 0.249 45.378 45.100 0.049 0.000 0.641 619 G HN 1.202 nan 8.290 nan 0.000 0.530 620 G N -0.927 107.916 108.800 0.072 0.000 2.562 620 G HA2 0.602 4.438 3.960 -0.207 0.000 0.275 620 G HA3 0.602 4.438 3.960 -0.207 0.000 0.275 620 G C 0.163 175.113 174.900 0.083 0.000 1.196 620 G CA 0.176 45.314 45.100 0.064 0.000 0.908 620 G HN 0.861 nan 8.290 nan 0.000 0.524 621 V N -0.044 119.931 119.914 0.103 0.000 2.686 621 V HA 0.748 4.743 4.120 -0.207 0.000 0.295 621 V C 0.954 177.165 176.094 0.194 0.000 1.057 621 V CA 0.545 62.933 62.300 0.147 0.000 1.012 621 V CB 1.292 33.232 31.823 0.195 0.000 1.006 621 V HN 1.103 nan 8.190 nan 0.000 0.477 622 G N 1.170 110.081 108.800 0.184 0.000 2.690 622 G HA2 0.487 4.323 3.960 -0.207 0.000 0.291 622 G HA3 0.487 4.323 3.960 -0.207 0.000 0.291 622 G C 0.242 175.241 174.900 0.165 0.000 1.403 622 G CA 0.237 45.464 45.100 0.211 0.000 0.864 622 G HN 0.725 nan 8.290 nan 0.000 0.480 623 V N -0.940 119.078 119.914 0.173 0.000 2.488 623 V HA 0.246 4.241 4.120 -0.207 0.000 0.246 623 V C 0.577 176.695 176.094 0.041 0.000 1.046 623 V CA 2.539 64.892 62.300 0.089 0.000 1.053 623 V CB -0.607 31.253 31.823 0.062 0.000 0.679 623 V HN 0.895 nan 8.190 nan 0.000 0.458 624 D N -2.326 118.095 120.400 0.035 0.000 2.812 624 D HA 0.251 4.766 4.640 -0.207 0.000 0.318 624 D C 1.051 177.372 176.300 0.035 0.000 1.234 624 D CA 0.371 54.379 54.000 0.013 0.000 0.989 624 D CB 0.715 41.498 40.800 -0.029 0.000 1.442 624 D HN 0.129 nan 8.370 nan 0.000 0.537 625 T N -2.511 112.052 114.554 0.015 0.000 2.665 625 T HA -0.222 4.003 4.350 -0.207 0.000 0.268 625 T C 0.887 175.633 174.700 0.078 0.000 1.035 625 T CA 1.890 64.011 62.100 0.035 0.000 1.151 625 T CB -0.614 68.253 68.868 -0.002 0.000 0.862 625 T HN 0.379 nan 8.240 nan 0.000 0.438 626 D N 1.182 121.599 120.400 0.028 0.000 2.183 626 D HA 0.050 4.565 4.640 -0.207 0.000 0.205 626 D C 0.556 177.046 176.300 0.317 0.000 0.962 626 D CA 0.872 54.956 54.000 0.140 0.000 0.849 626 D CB -0.298 40.338 40.800 -0.273 0.000 0.978 626 D HN 0.419 nan 8.370 nan 0.000 0.488 627 T N 2.810 117.455 114.554 0.151 0.000 2.811 627 T HA 0.367 4.593 4.350 -0.207 0.000 0.309 627 T C 0.513 175.364 174.700 0.252 0.000 1.005 627 T CA -0.566 61.637 62.100 0.172 0.000 0.955 627 T CB 0.300 69.115 68.868 -0.089 0.000 0.970 627 T HN 0.025 nan 8.240 nan 0.000 0.496 628 I N -0.435 120.318 120.570 0.305 0.000 2.612 628 I HA 0.611 4.657 4.170 -0.207 0.000 0.295 628 I C -0.562 175.871 176.117 0.527 0.000 1.011 628 I CA -0.987 60.460 61.300 0.245 0.000 1.326 628 I CB 0.930 38.865 38.000 -0.107 0.000 1.427 628 I HN 0.673 nan 8.210 nan 0.000 0.537 629 W N 6.532 127.923 121.300 0.153 0.000 2.543 629 W HA 0.359 4.892 4.660 -0.211 0.000 0.318 629 W C -1.011 175.535 176.519 0.045 0.000 1.002 629 W CA -0.769 56.656 57.345 0.134 0.000 1.302 629 W CB 1.402 30.945 29.460 0.138 0.000 1.299 629 W HN 0.690 nan 8.180 nan 0.000 0.424 630 N N 3.688 122.180 118.700 -0.348 0.000 2.420 630 N HA -0.020 4.596 4.740 -0.207 0.000 0.262 630 N C 0.741 175.862 175.510 -0.649 0.000 1.144 630 N CA 0.687 53.517 53.050 -0.367 0.000 0.952 630 N CB 1.063 39.407 38.487 -0.237 0.000 1.081 630 N HN 0.523 nan 8.380 nan 0.000 0.480 631 E N 2.951 122.951 120.200 -0.333 0.000 2.338 631 E HA -0.076 4.150 4.350 -0.207 0.000 0.197 631 E C 1.240 177.681 176.600 -0.265 0.000 1.007 631 E CA 0.792 57.070 56.400 -0.203 0.000 0.849 631 E CB 0.355 30.056 29.700 0.001 0.000 0.774 631 E HN 0.634 nan 8.360 nan 0.000 0.506 632 L N -0.309 120.672 121.223 -0.403 0.000 2.221 632 L HA -0.004 4.212 4.340 -0.207 0.000 0.202 632 L C 1.887 178.400 176.870 -0.595 0.000 1.074 632 L CA 0.769 55.273 54.840 -0.561 0.000 0.795 632 L CB -0.070 41.438 42.059 -0.918 0.000 0.960 632 L HN 0.267 nan 8.230 nan 0.000 0.458 633 H N -2.201 116.701 119.070 -0.280 0.000 2.855 633 H HA 0.228 4.660 4.556 -0.208 0.000 0.259 633 H C 2.327 177.434 175.328 -0.368 0.000 0.972 633 H CA 0.274 56.163 56.048 -0.265 0.000 1.213 633 H CB 0.557 30.200 29.762 -0.198 0.000 1.451 633 H HN 0.079 nan 8.280 nan 0.000 0.484 634 S N 0.629 115.996 115.700 -0.554 0.000 2.383 634 S HA -0.150 4.196 4.470 -0.207 0.000 0.227 634 S C 2.313 176.456 174.600 -0.762 0.000 1.026 634 S CA 1.299 59.028 58.200 -0.786 0.000 0.981 634 S CB 0.013 62.395 63.200 -1.363 0.000 0.818 634 S HN 0.360 nan 8.310 nan 0.000 0.472 635 S N 1.922 117.239 115.700 -0.637 0.000 2.368 635 S HA -0.131 4.215 4.470 -0.207 0.000 0.225 635 S C 1.601 176.210 174.600 0.014 0.000 1.030 635 S CA 1.530 59.690 58.200 -0.066 0.000 0.999 635 S CB -0.586 62.724 63.200 0.183 0.000 0.844 635 S HN 0.631 nan 8.310 nan 0.000 0.459 636 N N 1.289 119.974 118.700 -0.025 0.000 2.043 636 N HA -0.077 4.538 4.740 -0.207 0.000 0.193 636 N C 2.111 177.676 175.510 0.092 0.000 1.037 636 N CA 1.180 54.267 53.050 0.062 0.000 0.851 636 N CB -0.406 38.109 38.487 0.047 0.000 1.027 636 N HN 0.487 nan 8.380 nan 0.000 0.422 637 A N 1.198 124.000 122.820 -0.030 0.000 1.908 637 A HA -0.078 4.118 4.320 -0.207 0.000 0.218 637 A C 2.340 179.942 177.584 0.031 0.000 1.181 637 A CA 1.875 53.887 52.037 -0.042 0.000 0.627 637 A CB -0.933 17.993 19.000 -0.124 0.000 0.818 637 A HN 0.378 nan 8.150 nan 0.000 0.445 638 A N -0.571 122.232 122.820 -0.028 0.000 1.929 638 A HA -0.092 4.104 4.320 -0.207 0.000 0.216 638 A C 2.233 180.013 177.584 0.327 0.000 1.176 638 A CA 1.336 53.451 52.037 0.131 0.000 0.628 638 A CB -0.407 18.610 19.000 0.028 0.000 0.816 638 A HN 0.538 nan 8.150 nan 0.000 0.444 639 R N -1.722 118.952 120.500 0.291 0.000 2.092 639 R HA -0.144 4.072 4.340 -0.207 0.000 0.231 639 R C 2.121 178.498 176.300 0.129 0.000 1.119 639 R CA 1.311 57.507 56.100 0.160 0.000 0.970 639 R CB -0.298 30.057 30.300 0.093 0.000 0.864 639 R HN 0.823 nan 8.270 nan 0.000 0.440 640 W N 1.326 122.627 121.300 0.000 0.000 2.381 640 W HA -0.105 4.427 4.660 -0.213 0.000 0.301 640 W C 2.031 178.539 176.519 -0.020 0.000 1.205 640 W CA 1.571 58.898 57.345 -0.030 0.000 1.285 640 W CB -0.246 29.174 29.460 -0.067 0.000 1.133 640 W HN 0.131 nan 8.180 nan 0.000 0.521 641 A N 0.915 123.898 122.820 0.272 0.000 1.892 641 A HA -0.173 4.023 4.320 -0.207 0.000 0.218 641 A C 2.166 179.814 177.584 0.107 0.000 1.188 641 A CA 3.044 55.185 52.037 0.174 0.000 0.631 641 A CB -1.326 17.767 19.000 0.155 0.000 0.822 641 A HN 0.263 nan 8.150 nan 0.000 0.447 642 A N -0.911 121.977 122.820 0.114 0.000 1.930 642 A HA 0.201 4.396 4.320 -0.207 0.000 0.217 642 A C 2.371 179.955 177.584 0.000 0.000 1.175 642 A CA 1.786 53.871 52.037 0.079 0.000 0.627 642 A CB -1.194 17.865 19.000 0.098 0.000 0.815 642 A HN 0.736 nan 8.150 nan 0.000 0.443 643 G N -0.912 107.839 108.800 -0.082 0.000 2.421 643 G HA2 -0.038 3.797 3.960 -0.207 0.000 0.217 643 G HA3 -0.038 3.797 3.960 -0.207 0.000 0.217 643 G C 1.745 176.547 174.900 -0.163 0.000 1.143 643 G CA 1.156 46.159 45.100 -0.162 0.000 0.784 643 G HN 0.473 nan 8.290 nan 0.000 0.541 644 S N 0.180 115.772 115.700 -0.180 0.000 2.368 644 S HA -0.107 4.239 4.470 -0.207 0.000 0.225 644 S C 2.489 177.087 174.600 -0.003 0.000 1.030 644 S CA 1.164 59.307 58.200 -0.094 0.000 0.999 644 S CB -0.240 62.951 63.200 -0.015 0.000 0.844 644 S HN 0.175 nan 8.310 nan 0.000 0.459 645 V N 1.651 121.573 119.914 0.013 0.000 2.358 645 V HA -0.157 3.838 4.120 -0.207 0.000 0.246 645 V C 2.524 178.644 176.094 0.043 0.000 1.047 645 V CA 1.946 64.260 62.300 0.023 0.000 1.035 645 V CB -1.268 30.564 31.823 0.015 0.000 0.658 645 V HN 0.487 nan 8.190 nan 0.000 0.452 646 T N -0.399 114.189 114.554 0.057 0.000 2.720 646 T HA -0.200 4.025 4.350 -0.207 0.000 0.268 646 T C 1.665 176.499 174.700 0.223 0.000 1.037 646 T CA 1.828 64.009 62.100 0.134 0.000 1.144 646 T CB -0.309 68.641 68.868 0.137 0.000 0.864 646 T HN 0.452 nan 8.240 nan 0.000 0.444 647 D N 0.482 120.951 120.400 0.115 0.000 2.137 647 D HA 0.028 4.544 4.640 -0.207 0.000 0.202 647 D C 1.997 178.377 176.300 0.132 0.000 0.970 647 D CA 0.328 54.396 54.000 0.113 0.000 0.837 647 D CB -0.454 40.344 40.800 -0.003 0.000 0.981 647 D HN 0.157 nan 8.370 nan 0.000 0.475 648 L N 1.100 122.381 121.223 0.095 0.000 2.042 648 L HA -0.136 4.080 4.340 -0.207 0.000 0.210 648 L C 2.034 178.961 176.870 0.096 0.000 1.076 648 L CA 1.961 56.861 54.840 0.100 0.000 0.749 648 L CB -0.877 41.239 42.059 0.095 0.000 0.893 648 L HN -0.021 nan 8.230 nan 0.000 0.432 649 A N -1.079 121.785 122.820 0.074 0.000 1.877 649 A HA -0.216 3.980 4.320 -0.207 0.000 0.216 649 A C 2.212 179.799 177.584 0.003 0.000 1.186 649 A CA 1.892 53.937 52.037 0.013 0.000 0.620 649 A CB -1.202 17.767 19.000 -0.052 0.000 0.822 649 A HN 0.470 nan 8.150 nan 0.000 0.443 650 F N 0.430 120.385 119.950 0.009 0.000 2.161 650 F HA -0.188 4.215 4.527 -0.207 0.000 0.300 650 F C 2.405 178.214 175.800 0.016 0.000 1.089 650 F CA 1.943 59.947 58.000 0.007 0.000 1.282 650 F CB -0.052 38.946 39.000 -0.003 0.000 1.010 650 F HN 0.146 nan 8.300 nan 0.000 0.485 651 K N -0.156 120.370 120.400 0.210 0.000 2.044 651 K HA -0.190 4.006 4.320 -0.207 0.000 0.210 651 K C 1.999 178.659 176.600 0.100 0.000 1.049 651 K CA 1.780 58.149 56.287 0.137 0.000 0.927 651 K CB -0.727 31.844 32.500 0.118 0.000 0.713 651 K HN 0.141 nan 8.250 nan 0.000 0.443 652 V N 1.296 121.256 119.914 0.078 0.000 2.307 652 V HA -0.246 3.750 4.120 -0.207 0.000 0.245 652 V C 2.422 178.533 176.094 0.027 0.000 1.045 652 V CA 1.987 64.318 62.300 0.052 0.000 1.024 652 V CB -0.763 31.087 31.823 0.045 0.000 0.651 652 V HN 0.360 nan 8.190 nan 0.000 0.449 653 A N 0.915 123.730 122.820 -0.008 0.000 1.908 653 A HA -0.245 3.950 4.320 -0.207 0.000 0.218 653 A C 2.524 180.117 177.584 0.015 0.000 1.181 653 A CA 2.542 54.558 52.037 -0.036 0.000 0.627 653 A CB -0.846 18.066 19.000 -0.146 0.000 0.818 653 A HN 0.707 nan 8.150 nan 0.000 0.445 654 S N -1.921 113.817 115.700 0.063 0.000 2.481 654 S HA -0.013 4.332 4.470 -0.207 0.000 0.231 654 S C 1.004 175.639 174.600 0.057 0.000 0.996 654 S CA 0.988 59.234 58.200 0.076 0.000 0.942 654 S CB -0.281 62.985 63.200 0.109 0.000 0.768 654 S HN 0.547 nan 8.310 nan 0.000 0.520 655 R N 0.965 121.498 120.500 0.054 0.000 3.332 655 R HA -0.171 4.045 4.340 -0.207 0.000 0.263 655 R C 0.732 177.067 176.300 0.059 0.000 1.053 655 R CA 0.926 57.057 56.100 0.052 0.000 0.705 655 R CB -2.078 28.247 30.300 0.040 0.000 1.166 655 R HN 0.850 nan 8.270 nan 0.000 0.427 656 E N -0.150 120.091 120.200 0.069 0.000 2.318 656 E HA 0.004 4.230 4.350 -0.207 0.000 0.193 656 E C 0.084 176.734 176.600 0.084 0.000 0.998 656 E CA 0.485 56.928 56.400 0.073 0.000 0.859 656 E CB 0.284 30.027 29.700 0.072 0.000 0.812 656 E HN 0.475 nan 8.360 nan 0.000 0.492 657 L N 0.688 121.963 121.223 0.087 0.000 2.301 657 L HA 0.331 4.546 4.340 -0.207 0.000 0.264 657 L C 0.898 177.819 176.870 0.084 0.000 1.016 657 L CA -0.785 54.113 54.840 0.097 0.000 0.821 657 L CB 1.951 44.077 42.059 0.110 0.000 1.346 657 L HN -0.046 nan 8.230 nan 0.000 0.429 658 K N 0.345 120.797 120.400 0.087 0.000 2.078 658 K HA 0.120 4.315 4.320 -0.207 0.000 0.203 658 K C 0.172 176.821 176.600 0.081 0.000 1.043 658 K CA 0.657 56.990 56.287 0.076 0.000 0.960 658 K CB 0.081 32.623 32.500 0.070 0.000 0.761 658 K HN 0.718 nan 8.250 nan 0.000 0.448 659 N N -1.142 117.618 118.700 0.099 0.000 3.316 659 N HA 0.629 5.244 4.740 -0.207 0.000 0.300 659 N C -0.812 174.782 175.510 0.140 0.000 1.567 659 N CA -0.491 52.627 53.050 0.113 0.000 0.821 659 N CB 1.441 40.003 38.487 0.126 0.000 1.748 659 N HN 0.259 nan 8.380 nan 0.000 0.603 660 G N -2.177 106.724 108.800 0.168 0.000 2.349 660 G HA2 0.466 4.302 3.960 -0.207 0.000 0.294 660 G HA3 0.466 4.302 3.960 -0.207 0.000 0.294 660 G C -2.345 172.727 174.900 0.286 0.000 1.380 660 G CA -0.895 44.338 45.100 0.222 0.000 0.811 660 G HN 0.551 nan 8.290 nan 0.000 0.519 661 F N 0.978 121.025 119.950 0.160 0.000 2.536 661 F HA 0.696 5.087 4.527 -0.226 0.000 0.322 661 F C 0.124 176.040 175.800 0.193 0.000 1.144 661 F CA -0.572 57.537 58.000 0.180 0.000 0.924 661 F CB 2.032 41.160 39.000 0.215 0.000 1.181 661 F HN 0.789 nan 8.300 nan 0.000 0.438 662 A N 5.685 128.427 122.820 -0.130 0.000 2.253 662 A HA 0.588 4.784 4.320 -0.207 0.000 0.316 662 A C -1.019 176.544 177.584 -0.034 0.000 1.327 662 A CA -0.544 51.486 52.037 -0.012 0.000 0.917 662 A CB 0.371 19.349 19.000 -0.036 0.000 1.162 662 A HN 0.545 nan 8.150 nan 0.000 0.535 663 V N 4.969 125.020 119.914 0.228 0.000 2.223 663 V HA 0.285 4.281 4.120 -0.207 0.000 0.249 663 V C 0.243 176.445 176.094 0.179 0.000 1.233 663 V CA -0.023 62.470 62.300 0.322 0.000 1.131 663 V CB -0.417 31.735 31.823 0.547 0.000 1.298 663 V HN 0.749 nan 8.190 nan 0.000 0.498 664 V N 3.063 123.034 119.914 0.095 0.000 2.769 664 V HA 0.935 4.931 4.120 -0.207 0.000 0.312 664 V C -0.455 175.676 176.094 0.063 0.000 1.061 664 V CA -1.007 61.327 62.300 0.058 0.000 0.931 664 V CB 2.114 33.969 31.823 0.053 0.000 1.010 664 V HN 0.873 nan 8.190 nan 0.000 0.433 665 R N 2.539 123.071 120.500 0.053 0.000 2.734 665 R HA 0.716 4.932 4.340 -0.207 0.000 0.271 665 R C -3.176 173.168 176.300 0.073 0.000 1.021 665 R CA -1.702 54.446 56.100 0.080 0.000 0.893 665 R CB 1.833 32.182 30.300 0.083 0.000 1.244 665 R HN 0.513 nan 8.270 nan 0.000 0.464 666 P HA 0.121 nan 4.420 nan 0.000 0.271 666 P C -2.344 175.052 177.300 0.160 0.000 1.233 666 P CA -0.868 62.334 63.100 0.170 0.000 0.789 666 P CB 0.109 31.932 31.700 0.206 0.000 0.951 667 P HA 0.115 nan 4.420 nan 0.000 0.277 667 P C 0.524 177.916 177.300 0.154 0.000 1.276 667 P CA 0.129 63.317 63.100 0.147 0.000 0.788 667 P CB 0.338 32.150 31.700 0.188 0.000 1.114 668 G N -1.516 107.366 108.800 0.136 0.000 2.649 668 G HA2 -0.036 3.799 3.960 -0.207 0.000 0.199 668 G HA3 -0.036 3.799 3.960 -0.207 0.000 0.199 668 G C 1.122 176.099 174.900 0.129 0.000 1.085 668 G CA 0.361 45.547 45.100 0.144 0.000 0.804 668 G HN 0.732 nan 8.290 nan 0.000 0.671 669 H N -1.438 117.563 119.070 -0.114 0.000 2.521 669 H HA 0.140 4.614 4.556 -0.136 0.000 0.286 669 H C 1.740 176.910 175.328 -0.264 0.000 1.034 669 H CA 0.912 56.837 56.048 -0.204 0.000 1.278 669 H CB -0.087 29.543 29.762 -0.220 0.000 1.386 669 H HN 0.296 nan 8.280 nan 0.000 0.567 670 H N 0.689 119.657 119.070 -0.169 0.000 2.548 670 H HA 0.381 4.820 4.556 -0.196 0.000 0.265 670 H C 0.611 175.849 175.328 -0.150 0.000 0.969 670 H CA 0.457 56.361 56.048 -0.241 0.000 1.155 670 H CB 0.135 29.782 29.762 -0.192 0.000 1.394 670 H HN 0.508 nan 8.280 nan 0.000 0.570 671 A N 1.465 124.299 122.820 0.024 0.000 2.354 671 A HA 0.209 4.405 4.320 -0.207 0.000 0.281 671 A C 0.135 177.759 177.584 0.067 0.000 1.174 671 A CA -0.333 51.728 52.037 0.041 0.000 0.828 671 A CB 0.522 19.578 19.000 0.093 0.000 1.099 671 A HN 0.128 nan 8.150 nan 0.000 0.516 672 D N -0.086 120.310 120.400 -0.006 0.000 2.569 672 D HA 0.134 4.650 4.640 -0.207 0.000 0.266 672 D C 1.395 177.674 176.300 -0.035 0.000 1.164 672 D CA -0.462 53.502 54.000 -0.060 0.000 1.071 672 D CB 0.556 41.307 40.800 -0.081 0.000 1.183 672 D HN 0.657 nan 8.370 nan 0.000 0.613 673 H N -0.221 118.744 119.070 -0.175 0.000 2.362 673 H HA -0.172 4.259 4.556 -0.209 0.000 0.294 673 H C 0.378 175.650 175.328 -0.094 0.000 1.113 673 H CA 2.197 58.151 56.048 -0.156 0.000 1.253 673 H CB 0.362 30.038 29.762 -0.143 0.000 1.363 673 H HN 0.244 nan 8.280 nan 0.000 0.494 674 S N -0.395 115.229 115.700 -0.128 0.000 2.901 674 S HA 0.250 4.596 4.470 -0.207 0.000 0.248 674 S C -0.621 173.997 174.600 0.030 0.000 1.021 674 S CA -0.649 57.489 58.200 -0.103 0.000 1.090 674 S CB 0.699 63.914 63.200 0.025 0.000 1.039 674 S HN 0.177 nan 8.310 nan 0.000 0.514 675 T N 2.010 116.515 114.554 -0.082 0.000 2.937 675 T HA 0.730 4.955 4.350 -0.207 0.000 0.297 675 T C -0.429 174.279 174.700 0.014 0.000 0.991 675 T CA -0.423 61.694 62.100 0.029 0.000 0.990 675 T CB 1.585 70.441 68.868 -0.019 0.000 0.991 675 T HN 0.550 nan 8.240 nan 0.000 0.440 676 A N 4.668 127.497 122.820 0.016 0.000 2.301 676 A HA 0.972 5.168 4.320 -0.207 0.000 0.312 676 A C -0.111 177.326 177.584 -0.245 0.000 1.182 676 A CA -0.665 51.214 52.037 -0.263 0.000 0.826 676 A CB 0.178 18.749 19.000 -0.714 0.000 1.134 676 A HN 1.028 nan 8.150 nan 0.000 0.501 677 M N -0.030 119.407 119.600 -0.272 0.000 2.918 677 M HA 0.573 4.928 4.480 -0.207 0.000 0.272 677 M C 0.207 176.396 176.300 -0.185 0.000 1.082 677 M CA 0.086 55.270 55.300 -0.194 0.000 0.799 677 M CB 0.959 33.492 32.600 -0.111 0.000 1.659 677 M HN 2.176 nan 8.290 nan 0.000 0.533 678 G N 1.058 109.707 108.800 -0.252 0.000 2.323 678 G HA2 -0.149 3.687 3.960 -0.207 0.000 0.292 678 G HA3 -0.149 3.687 3.960 -0.207 0.000 0.292 678 G C -0.075 174.621 174.900 -0.341 0.000 1.040 678 G CA 0.687 45.505 45.100 -0.470 0.000 0.942 678 G HN 1.633 nan 8.290 nan 0.000 0.506 679 F N -4.188 115.662 119.950 -0.168 0.000 2.544 679 F HA -0.246 4.147 4.527 -0.223 0.000 0.389 679 F C 1.346 176.986 175.800 -0.267 0.000 0.588 679 F CA -0.197 57.723 58.000 -0.133 0.000 1.461 679 F CB -2.131 36.876 39.000 0.011 0.000 1.995 679 F HN 0.586 nan 8.300 nan 0.000 0.282 680 C N 0.491 119.643 119.300 -0.247 0.000 2.435 680 C HA 0.708 5.044 4.460 -0.207 0.000 0.333 680 C C 1.360 175.966 174.990 -0.641 0.000 1.202 680 C CA -0.315 58.552 59.018 -0.252 0.000 1.830 680 C CB 1.046 28.784 27.740 -0.003 0.000 2.326 680 C HN 0.235 nan 8.230 nan 0.000 0.507 681 F N -0.561 119.254 119.950 -0.225 0.000 2.496 681 F HA 0.436 4.838 4.527 -0.208 0.000 0.274 681 F C 0.099 175.481 175.800 -0.696 0.000 0.924 681 F CA 0.025 57.658 58.000 -0.611 0.000 1.147 681 F CB -0.006 38.501 39.000 -0.822 0.000 0.969 681 F HN 0.335 nan 8.300 nan 0.000 0.749 682 F N 0.281 120.325 119.950 0.157 0.000 2.546 682 F HA 0.368 4.768 4.527 -0.211 0.000 0.320 682 F C 0.155 176.095 175.800 0.233 0.000 1.076 682 F CA -1.675 56.371 58.000 0.076 0.000 0.928 682 F CB 0.564 39.618 39.000 0.091 0.000 1.189 682 F HN -0.263 nan 8.300 nan 0.000 0.465 683 N N 1.214 120.288 118.700 0.624 0.000 2.807 683 N HA 0.061 4.677 4.740 -0.207 0.000 0.259 683 N C 0.685 176.342 175.510 0.246 0.000 1.149 683 N CA 0.249 53.488 53.050 0.315 0.000 1.042 683 N CB 0.528 39.118 38.487 0.170 0.000 1.367 683 N HN 0.577 nan 8.380 nan 0.000 0.516 684 S N 1.141 116.968 115.700 0.212 0.000 2.374 684 S HA -0.142 4.204 4.470 -0.207 0.000 0.227 684 S C 1.984 176.642 174.600 0.097 0.000 1.037 684 S CA 1.138 59.427 58.200 0.148 0.000 1.024 684 S CB 0.003 63.273 63.200 0.117 0.000 0.861 684 S HN 0.414 nan 8.310 nan 0.000 0.456 685 V N 1.896 121.854 119.914 0.074 0.000 2.295 685 V HA -0.202 3.794 4.120 -0.207 0.000 0.246 685 V C 2.656 178.809 176.094 0.099 0.000 1.049 685 V CA 1.756 64.085 62.300 0.049 0.000 1.024 685 V CB -1.213 30.618 31.823 0.014 0.000 0.648 685 V HN 0.570 nan 8.190 nan 0.000 0.447 686 A N -0.441 122.470 122.820 0.151 0.000 1.969 686 A HA -0.101 4.094 4.320 -0.207 0.000 0.218 686 A C 2.167 179.882 177.584 0.217 0.000 1.169 686 A CA 1.526 53.732 52.037 0.282 0.000 0.635 686 A CB -0.468 18.595 19.000 0.104 0.000 0.810 686 A HN 0.510 nan 8.150 nan 0.000 0.445 687 I N -0.259 120.386 120.570 0.125 0.000 2.163 687 I HA -0.269 3.777 4.170 -0.207 0.000 0.240 687 I C 3.021 179.196 176.117 0.097 0.000 1.081 687 I CA 1.043 62.404 61.300 0.101 0.000 1.353 687 I CB -0.422 37.640 38.000 0.104 0.000 1.054 687 I HN 0.344 nan 8.210 nan 0.000 0.407 688 A N -0.035 122.832 122.820 0.077 0.000 1.892 688 A HA -0.347 3.848 4.320 -0.207 0.000 0.218 688 A C 2.562 180.135 177.584 -0.019 0.000 1.188 688 A CA 2.219 54.277 52.037 0.035 0.000 0.631 688 A CB -1.538 17.469 19.000 0.012 0.000 0.822 688 A HN 0.657 nan 8.150 nan 0.000 0.447 689 C N -0.604 118.702 119.300 0.009 0.000 2.398 689 C HA -0.150 4.186 4.460 -0.207 0.000 0.276 689 C C 2.869 177.862 174.990 0.005 0.000 1.222 689 C CA 1.555 60.552 59.018 -0.036 0.000 1.746 689 C CB -1.309 26.373 27.740 -0.097 0.000 2.039 689 C HN 0.586 nan 8.230 nan 0.000 0.470 690 R N -0.071 120.502 120.500 0.121 0.000 2.096 690 R HA -0.073 4.142 4.340 -0.207 0.000 0.235 690 R C 2.369 178.709 176.300 0.067 0.000 1.127 690 R CA 1.290 57.463 56.100 0.122 0.000 0.968 690 R CB -0.641 29.739 30.300 0.134 0.000 0.861 690 R HN 0.654 nan 8.270 nan 0.000 0.440 691 Q N 0.467 120.309 119.800 0.070 0.000 1.990 691 Q HA -0.074 4.142 4.340 -0.207 0.000 0.200 691 Q C 2.239 178.233 176.000 -0.011 0.000 0.980 691 Q CA 0.841 56.739 55.803 0.159 0.000 0.832 691 Q CB -0.590 28.358 28.738 0.350 0.000 0.897 691 Q HN 0.118 nan 8.270 nan 0.000 0.427 692 L N 1.440 122.426 121.223 -0.394 0.000 2.054 692 L HA -0.271 3.945 4.340 -0.207 0.000 0.220 692 L C 2.313 179.058 176.870 -0.209 0.000 1.081 692 L CA 1.920 56.440 54.840 -0.532 0.000 0.780 692 L CB -0.959 40.858 42.059 -0.403 0.000 0.893 692 L HN 0.358 nan 8.230 nan 0.000 0.438 693 Q N -1.929 117.813 119.800 -0.097 0.000 2.187 693 Q HA -0.192 4.024 4.340 -0.207 0.000 0.199 693 Q C 2.221 178.223 176.000 0.003 0.000 0.957 693 Q CA 0.849 56.627 55.803 -0.042 0.000 0.857 693 Q CB -0.056 28.669 28.738 -0.022 0.000 0.929 693 Q HN 0.587 nan 8.270 nan 0.000 0.453 694 Q N 0.428 120.251 119.800 0.039 0.000 2.096 694 Q HA -0.232 3.983 4.340 -0.207 0.000 0.204 694 Q C 1.630 177.680 176.000 0.083 0.000 0.982 694 Q CA 1.377 57.222 55.803 0.070 0.000 0.850 694 Q CB 0.197 29.000 28.738 0.107 0.000 0.901 694 Q HN 0.211 nan 8.270 nan 0.000 0.422 695 Q N -0.843 119.032 119.800 0.125 0.000 2.424 695 Q HA 0.114 4.329 4.340 -0.207 0.000 0.204 695 Q C -0.481 175.567 176.000 0.080 0.000 0.933 695 Q CA 0.284 56.184 55.803 0.161 0.000 0.929 695 Q CB 1.067 30.057 28.738 0.420 0.000 1.037 695 Q HN 0.013 nan 8.270 nan 0.000 0.511 696 S N 0.635 116.348 115.700 0.022 0.000 2.652 696 S HA 0.331 4.676 4.470 -0.207 0.000 0.252 696 S C -0.960 173.634 174.600 -0.010 0.000 1.219 696 S CA -0.912 57.289 58.200 0.002 0.000 1.151 696 S CB 0.982 64.169 63.200 -0.021 0.000 1.080 696 S HN 0.077 nan 8.310 nan 0.000 0.481 697 K N 1.704 122.103 120.400 -0.002 0.000 2.436 697 K HA 0.392 4.588 4.320 -0.207 0.000 0.275 697 K C 1.058 177.646 176.600 -0.020 0.000 0.999 697 K CA 0.414 56.697 56.287 -0.007 0.000 0.980 697 K CB 0.209 32.708 32.500 -0.002 0.000 0.919 697 K HN 0.843 nan 8.250 nan 0.000 0.484 698 A N 0.932 123.736 122.820 -0.026 0.000 3.396 698 A HA -0.230 3.966 4.320 -0.207 0.000 0.267 698 A C 0.578 178.129 177.584 -0.055 0.000 1.139 698 A CA 1.264 53.277 52.037 -0.039 0.000 1.115 698 A CB -2.523 16.455 19.000 -0.037 0.000 1.133 698 A HN 0.877 nan 8.150 nan 0.000 0.920 699 S N -0.238 115.431 115.700 -0.053 0.000 2.568 699 S HA 0.477 4.822 4.470 -0.207 0.000 0.282 699 S C -0.095 174.461 174.600 -0.074 0.000 1.338 699 S CA 0.264 58.423 58.200 -0.067 0.000 1.045 699 S CB 0.951 64.112 63.200 -0.064 0.000 0.873 699 S HN 0.501 nan 8.310 nan 0.000 0.516 700 K N 1.755 122.096 120.400 -0.100 0.000 2.274 700 K HA 0.502 4.698 4.320 -0.207 0.000 0.262 700 K C -0.903 175.713 176.600 0.027 0.000 0.961 700 K CA -0.607 55.624 56.287 -0.093 0.000 0.833 700 K CB 1.078 33.329 32.500 -0.415 0.000 1.102 700 K HN 0.558 nan 8.250 nan 0.000 0.436 701 I N 4.164 124.823 120.570 0.148 0.000 2.474 701 I HA 0.294 4.340 4.170 -0.207 0.000 0.294 701 I C -0.560 175.655 176.117 0.165 0.000 1.005 701 I CA -1.073 60.277 61.300 0.083 0.000 1.113 701 I CB 1.506 39.450 38.000 -0.094 0.000 1.289 701 I HN 0.452 nan 8.210 nan 0.000 0.436 702 L N 7.807 129.106 121.223 0.126 0.000 2.287 702 L HA 0.604 4.819 4.340 -0.207 0.000 0.287 702 L C -0.899 175.934 176.870 -0.063 0.000 1.022 702 L CA 0.067 54.909 54.840 0.003 0.000 0.814 702 L CB 0.997 43.089 42.059 0.056 0.000 1.217 702 L HN 0.394 nan 8.230 nan 0.000 0.420 703 I N 5.829 126.351 120.570 -0.081 0.000 2.362 703 I HA 0.412 4.457 4.170 -0.207 0.000 0.289 703 I C -0.713 175.368 176.117 -0.061 0.000 0.994 703 I CA -0.776 60.511 61.300 -0.020 0.000 1.158 703 I CB 1.836 39.892 38.000 0.093 0.000 1.315 703 I HN 0.287 nan 8.210 nan 0.000 0.451 704 V N 5.145 124.993 119.914 -0.111 0.000 2.370 704 V HA 0.299 4.295 4.120 -0.207 0.000 0.283 704 V C -0.460 175.536 176.094 -0.162 0.000 1.023 704 V CA -0.392 61.816 62.300 -0.154 0.000 0.857 704 V CB 1.657 33.433 31.823 -0.079 0.000 0.985 704 V HN 0.635 nan 8.190 nan 0.000 0.443 705 D N 4.857 125.186 120.400 -0.118 0.000 2.461 705 D HA 0.210 4.726 4.640 -0.207 0.000 0.240 705 D C 0.168 176.564 176.300 0.160 0.000 1.094 705 D CA -0.635 53.346 54.000 -0.032 0.000 0.868 705 D CB 1.182 42.071 40.800 0.148 0.000 1.062 705 D HN 0.607 nan 8.370 nan 0.000 0.530 706 W N 3.132 124.546 121.300 0.190 0.000 3.220 706 W HA 0.346 4.596 4.660 -0.684 0.000 0.328 706 W C 0.269 176.987 176.519 0.332 0.000 1.205 706 W CA -0.849 56.705 57.345 0.348 0.000 1.773 706 W CB -0.726 29.023 29.460 0.482 0.000 1.086 706 W HN 0.136 nan 8.180 nan 0.000 0.622 707 D N 1.629 122.265 120.400 0.394 0.000 2.548 707 D HA -0.158 4.357 4.640 -0.207 0.000 0.231 707 D C 1.381 177.950 176.300 0.449 0.000 1.142 707 D CA 0.590 54.781 54.000 0.318 0.000 0.866 707 D CB 2.012 42.855 40.800 0.071 0.000 1.190 707 D HN 0.053 nan 8.370 nan 0.000 0.469 708 V N 4.274 124.388 119.914 0.333 0.000 2.720 708 V HA -0.185 3.811 4.120 -0.207 0.000 0.256 708 V C 0.313 176.562 176.094 0.258 0.000 1.082 708 V CA 1.555 63.987 62.300 0.221 0.000 1.101 708 V CB -0.517 31.248 31.823 -0.097 0.000 0.693 708 V HN 0.487 nan 8.190 nan 0.000 0.479 709 H N -1.013 118.409 119.070 0.586 0.000 2.472 709 H HA 0.418 4.841 4.556 -0.221 0.000 0.335 709 H C -0.037 175.595 175.328 0.508 0.000 1.136 709 H CA -0.512 55.904 56.048 0.613 0.000 1.264 709 H CB 0.603 30.757 29.762 0.653 0.000 1.486 709 H HN 0.390 nan 8.280 nan 0.000 0.517 710 H N 1.117 120.361 119.070 0.290 0.000 2.886 710 H HA 0.140 4.571 4.556 -0.208 0.000 0.329 710 H C 0.627 175.929 175.328 -0.043 0.000 1.044 710 H CA -0.175 55.778 56.048 -0.157 0.000 1.456 710 H CB 0.595 30.079 29.762 -0.463 0.000 1.464 710 H HN 0.862 nan 8.280 nan 0.000 0.573 711 G N 4.199 112.761 108.800 -0.396 0.000 3.101 711 G HA2 -0.047 3.789 3.960 -0.207 0.000 0.272 711 G HA3 -0.047 3.789 3.960 -0.207 0.000 0.272 711 G C 0.860 175.322 174.900 -0.730 0.000 0.801 711 G CA -0.082 44.713 45.100 -0.508 0.000 1.978 711 G HN 0.974 nan 8.290 nan 0.000 0.591 712 N N 0.908 119.215 118.700 -0.656 0.000 2.060 712 N HA -0.174 4.441 4.740 -0.207 0.000 0.195 712 N C 2.185 177.512 175.510 -0.305 0.000 1.028 712 N CA 1.668 54.484 53.050 -0.389 0.000 0.861 712 N CB -0.270 38.127 38.487 -0.150 0.000 1.029 712 N HN 0.289 nan 8.380 nan 0.000 0.428 713 G N -0.475 108.170 108.800 -0.258 0.000 2.418 713 G HA2 -0.245 3.591 3.960 -0.207 0.000 0.217 713 G HA3 -0.245 3.591 3.960 -0.207 0.000 0.217 713 G C 1.530 176.259 174.900 -0.286 0.000 1.158 713 G CA 1.408 46.380 45.100 -0.213 0.000 0.771 713 G HN 0.415 nan 8.290 nan 0.000 0.545 714 T N 0.465 114.811 114.554 -0.347 0.000 2.674 714 T HA -0.172 4.054 4.350 -0.207 0.000 0.265 714 T C 2.263 176.651 174.700 -0.521 0.000 1.039 714 T CA 1.587 63.436 62.100 -0.418 0.000 1.150 714 T CB -0.380 68.161 68.868 -0.545 0.000 0.864 714 T HN 0.480 nan 8.240 nan 0.000 0.427 715 Q N 0.545 119.926 119.800 -0.699 0.000 2.062 715 Q HA -0.256 3.960 4.340 -0.207 0.000 0.209 715 Q C 2.400 178.359 176.000 -0.068 0.000 0.996 715 Q CA 1.599 57.248 55.803 -0.255 0.000 0.859 715 Q CB -0.128 28.646 28.738 0.060 0.000 0.920 715 Q HN 0.400 nan 8.270 nan 0.000 0.415 716 Q N -0.305 119.384 119.800 -0.184 0.000 2.084 716 Q HA -0.121 4.095 4.340 -0.207 0.000 0.202 716 Q C 2.203 178.088 176.000 -0.191 0.000 0.978 716 Q CA 1.979 57.672 55.803 -0.184 0.000 0.844 716 Q CB -0.631 27.984 28.738 -0.204 0.000 0.898 716 Q HN 0.470 nan 8.270 nan 0.000 0.426 717 T N 0.701 115.049 114.554 -0.343 0.000 2.720 717 T HA -0.129 4.096 4.350 -0.207 0.000 0.268 717 T C 0.948 175.274 174.700 -0.622 0.000 1.037 717 T CA 1.275 63.014 62.100 -0.601 0.000 1.144 717 T CB -0.195 68.095 68.868 -0.964 0.000 0.864 717 T HN 0.168 nan 8.240 nan 0.000 0.444 718 F N -0.928 118.992 119.950 -0.051 0.000 2.654 718 F HA 0.399 4.799 4.527 -0.213 0.000 0.303 718 F C 1.321 177.155 175.800 0.056 0.000 1.099 718 F CA -1.539 56.451 58.000 -0.017 0.000 1.270 718 F CB -0.365 38.610 39.000 -0.042 0.000 1.024 718 F HN 0.036 nan 8.300 nan 0.000 0.548 719 Y N 1.443 121.773 120.300 0.050 0.000 2.207 719 Y HA -0.189 4.235 4.550 -0.210 0.000 0.287 719 Y C 1.624 177.558 175.900 0.058 0.000 1.156 719 Y CA 1.898 60.033 58.100 0.057 0.000 1.182 719 Y CB -0.045 38.420 38.460 0.009 0.000 0.979 719 Y HN 0.128 nan 8.280 nan 0.000 0.521 720 Q N -0.344 119.509 119.800 0.088 0.000 2.186 720 Q HA 0.094 4.309 4.340 -0.207 0.000 0.241 720 Q C -0.722 175.276 176.000 -0.003 0.000 0.849 720 Q CA 0.004 55.812 55.803 0.007 0.000 1.053 720 Q CB 0.523 29.281 28.738 0.034 0.000 1.146 720 Q HN 0.229 nan 8.270 nan 0.000 0.475 721 D N 1.464 121.874 120.400 0.016 0.000 2.446 721 D HA 0.139 4.654 4.640 -0.207 0.000 0.251 721 D C -1.782 174.437 176.300 -0.135 0.000 1.137 721 D CA -2.086 51.914 54.000 -0.001 0.000 0.890 721 D CB 1.558 42.439 40.800 0.136 0.000 1.071 721 D HN -0.061 nan 8.370 nan 0.000 0.528 722 P HA -0.106 nan 4.420 nan 0.000 0.231 722 P C 0.875 177.798 177.300 -0.628 0.000 1.158 722 P CA 0.496 63.084 63.100 -0.854 0.000 0.763 722 P CB 0.185 31.460 31.700 -0.708 0.000 0.805 723 S N -1.718 113.839 115.700 -0.239 0.000 2.562 723 S HA 0.101 4.447 4.470 -0.207 0.000 0.221 723 S C 0.750 175.379 174.600 0.048 0.000 0.975 723 S CA -0.145 58.012 58.200 -0.071 0.000 0.918 723 S CB -0.503 62.663 63.200 -0.055 0.000 0.772 723 S HN -0.068 nan 8.310 nan 0.000 0.531 724 V N 2.254 122.129 119.914 -0.065 0.000 2.531 724 V HA 0.557 4.552 4.120 -0.207 0.000 0.301 724 V C -0.876 175.105 176.094 -0.189 0.000 1.034 724 V CA -0.927 61.275 62.300 -0.164 0.000 0.865 724 V CB 1.671 33.157 31.823 -0.562 0.000 0.995 724 V HN 0.432 nan 8.190 nan 0.000 0.424 725 L N 5.848 126.834 121.223 -0.396 0.000 2.265 725 L HA 0.566 4.781 4.340 -0.207 0.000 0.289 725 L C -1.116 175.636 176.870 -0.197 0.000 1.033 725 L CA -0.233 54.330 54.840 -0.462 0.000 0.814 725 L CB 0.925 42.248 42.059 -1.226 0.000 1.203 725 L HN 0.651 nan 8.230 nan 0.000 0.423 726 Y N 6.156 126.353 120.300 -0.171 0.000 2.331 726 Y HA 0.657 5.076 4.550 -0.218 0.000 0.338 726 Y C -0.782 175.049 175.900 -0.114 0.000 0.976 726 Y CA -1.052 56.984 58.100 -0.106 0.000 1.137 726 Y CB 0.986 39.460 38.460 0.024 0.000 1.172 726 Y HN 0.559 nan 8.280 nan 0.000 0.478 727 I N 5.874 126.085 120.570 -0.599 0.000 2.420 727 I HA 0.246 4.292 4.170 -0.207 0.000 0.282 727 I C -0.390 175.329 176.117 -0.663 0.000 1.019 727 I CA -0.587 60.367 61.300 -0.577 0.000 1.130 727 I CB 1.404 39.134 38.000 -0.449 0.000 1.262 727 I HN 0.506 nan 8.210 nan 0.000 0.454 728 S N 6.860 122.207 115.700 -0.588 0.000 2.489 728 S HA 0.726 5.072 4.470 -0.207 0.000 0.291 728 S C -0.685 173.931 174.600 0.026 0.000 1.151 728 S CA -0.509 57.563 58.200 -0.214 0.000 1.082 728 S CB 0.757 63.978 63.200 0.036 0.000 1.019 728 S HN 0.385 nan 8.310 nan 0.000 0.492 729 L N 6.097 127.400 121.223 0.133 0.000 2.296 729 L HA 0.624 4.840 4.340 -0.207 0.000 0.286 729 L C -0.201 176.871 176.870 0.337 0.000 1.023 729 L CA -0.304 54.546 54.840 0.017 0.000 0.812 729 L CB 1.123 43.213 42.059 0.052 0.000 1.223 729 L HN 0.855 nan 8.230 nan 0.000 0.421 730 H N -0.121 119.030 119.070 0.135 0.000 3.037 730 H HA 0.571 4.996 4.556 -0.218 0.000 0.355 730 H C -0.842 174.765 175.328 0.465 0.000 1.263 730 H CA -1.267 55.006 56.048 0.376 0.000 1.129 730 H CB 1.011 31.006 29.762 0.389 0.000 1.861 730 H HN 0.471 nan 8.280 nan 0.000 0.546 731 R N 1.627 122.407 120.500 0.465 0.000 2.370 731 R HA 0.060 4.275 4.340 -0.207 0.000 0.309 731 R C -0.224 176.300 176.300 0.374 0.000 1.059 731 R CA 0.142 56.408 56.100 0.276 0.000 0.981 731 R CB 0.151 30.158 30.300 -0.487 0.000 0.972 731 R HN 0.913 nan 8.270 nan 0.000 0.437 732 H N 2.919 122.128 119.070 0.233 0.000 2.274 732 H HA 0.048 4.477 4.556 -0.211 0.000 0.271 732 H C -0.353 175.098 175.328 0.205 0.000 0.945 732 H CA 0.511 56.707 56.048 0.246 0.000 1.200 732 H CB 0.880 30.720 29.762 0.129 0.000 1.456 732 H HN 0.785 nan 8.280 nan 0.000 0.536 733 D N 1.954 122.480 120.400 0.211 0.000 2.699 733 D HA -0.180 4.336 4.640 -0.207 0.000 0.239 733 D C -0.399 175.936 176.300 0.059 0.000 1.136 733 D CA 1.443 55.519 54.000 0.127 0.000 0.668 733 D CB -1.768 39.094 40.800 0.104 0.000 1.060 733 D HN 0.639 nan 8.370 nan 0.000 0.429 734 D N -0.943 119.528 120.400 0.118 0.000 2.699 734 D HA -0.154 4.361 4.640 -0.207 0.000 0.239 734 D C 1.165 177.429 176.300 -0.060 0.000 1.136 734 D CA 2.602 56.658 54.000 0.094 0.000 0.668 734 D CB -1.181 39.673 40.800 0.091 0.000 1.060 734 D HN 0.966 nan 8.370 nan 0.000 0.429 735 G N -0.154 108.396 108.800 -0.416 0.000 2.157 735 G HA2 -0.365 3.470 3.960 -0.207 0.000 0.248 735 G HA3 -0.365 3.470 3.960 -0.207 0.000 0.248 735 G C 0.665 175.476 174.900 -0.148 0.000 0.979 735 G CA 0.371 45.299 45.100 -0.287 0.000 0.650 735 G HN 0.566 nan 8.290 nan 0.000 0.529 736 N N -0.776 117.870 118.700 -0.090 0.000 2.234 736 N HA 0.475 5.090 4.740 -0.207 0.000 0.227 736 N C -0.530 175.086 175.510 0.177 0.000 1.151 736 N CA -0.254 52.821 53.050 0.041 0.000 0.865 736 N CB 0.564 39.090 38.487 0.065 0.000 1.066 736 N HN 0.322 nan 8.380 nan 0.000 0.515 737 F N 0.566 120.506 119.950 -0.016 0.000 2.576 737 F HA 0.423 4.816 4.527 -0.223 0.000 0.313 737 F C -0.639 175.242 175.800 0.135 0.000 1.078 737 F CA -1.836 56.219 58.000 0.093 0.000 0.921 737 F CB 0.873 39.943 39.000 0.116 0.000 1.232 737 F HN -0.149 nan 8.300 nan 0.000 0.459 738 F N 7.532 127.160 119.950 -0.537 0.000 2.608 738 F HA 0.239 4.634 4.527 -0.220 0.000 0.380 738 F C -1.592 174.162 175.800 -0.077 0.000 1.083 738 F CA -1.129 56.657 58.000 -0.357 0.000 1.266 738 F CB 0.776 39.464 39.000 -0.521 0.000 1.076 738 F HN 0.303 nan 8.300 nan 0.000 0.574 739 P HA 0.206 nan 4.420 nan 0.000 0.261 739 P C 0.606 177.617 177.300 -0.481 0.000 1.352 739 P CA 0.914 63.259 63.100 -1.258 0.000 0.891 739 P CB 0.417 31.298 31.700 -1.365 0.000 1.383 740 G N 0.145 108.817 108.800 -0.213 0.000 2.157 740 G HA2 -0.227 3.608 3.960 -0.207 0.000 0.248 740 G HA3 -0.227 3.608 3.960 -0.207 0.000 0.248 740 G C 0.289 175.163 174.900 -0.043 0.000 0.979 740 G CA 0.335 45.364 45.100 -0.119 0.000 0.650 740 G HN 0.606 nan 8.290 nan 0.000 0.529 741 S N -1.163 114.539 115.700 0.003 0.000 2.747 741 S HA 0.783 5.128 4.470 -0.207 0.000 0.300 741 S C 1.126 175.679 174.600 -0.077 0.000 1.121 741 S CA 0.213 58.437 58.200 0.039 0.000 0.995 741 S CB 1.929 65.191 63.200 0.103 0.000 1.113 741 S HN 2.183 nan 8.310 nan 0.000 0.547 742 G N -0.490 108.117 108.800 -0.322 0.000 2.248 742 G HA2 0.204 4.040 3.960 -0.207 0.000 0.252 742 G HA3 0.204 4.040 3.960 -0.207 0.000 0.252 742 G C 0.225 174.927 174.900 -0.330 0.000 1.085 742 G CA -0.237 44.385 45.100 -0.797 0.000 0.845 742 G HN 1.399 nan 8.290 nan 0.000 0.494 743 A N -0.735 121.946 122.820 -0.232 0.000 2.406 743 A HA 0.686 4.882 4.320 -0.207 0.000 0.243 743 A C 1.773 179.231 177.584 -0.210 0.000 1.082 743 A CA 0.681 52.494 52.037 -0.374 0.000 0.786 743 A CB 0.960 19.907 19.000 -0.087 0.000 1.029 743 A HN 1.515 nan 8.150 nan 0.000 0.495 744 V N 1.199 120.983 119.914 -0.217 0.000 2.469 744 V HA -0.187 3.809 4.120 -0.207 0.000 0.251 744 V C 1.802 177.883 176.094 -0.021 0.000 1.064 744 V CA 2.815 65.051 62.300 -0.106 0.000 1.066 744 V CB -0.831 30.925 31.823 -0.111 0.000 0.667 744 V HN 0.996 nan 8.190 nan 0.000 0.461 745 D N -0.722 119.666 120.400 -0.020 0.000 2.363 745 D HA -0.114 4.402 4.640 -0.207 0.000 0.220 745 D C 0.537 176.868 176.300 0.051 0.000 0.994 745 D CA 0.080 54.084 54.000 0.007 0.000 0.890 745 D CB -0.204 40.602 40.800 0.011 0.000 0.906 745 D HN 0.599 nan 8.370 nan 0.000 0.530 746 E N 1.109 121.363 120.200 0.090 0.000 1.932 746 E HA 0.132 4.358 4.350 -0.207 0.000 0.275 746 E C 1.023 177.764 176.600 0.236 0.000 1.159 746 E CA -0.327 56.205 56.400 0.219 0.000 0.905 746 E CB 1.464 31.295 29.700 0.217 0.000 1.059 746 E HN 0.164 nan 8.360 nan 0.000 0.400 747 V N 0.694 120.667 119.914 0.100 0.000 3.578 747 V HA 0.468 4.464 4.120 -0.207 0.000 0.290 747 V C 0.756 176.698 176.094 -0.253 0.000 1.376 747 V CA 0.356 62.626 62.300 -0.050 0.000 1.083 747 V CB -0.369 31.296 31.823 -0.264 0.000 0.911 747 V HN 0.674 nan 8.190 nan 0.000 0.433 748 G N -0.460 107.967 108.800 -0.622 0.000 2.525 748 G HA2 0.507 4.342 3.960 -0.207 0.000 0.685 748 G HA3 0.507 4.342 3.960 -0.207 0.000 0.685 748 G C -0.574 173.849 174.900 -0.795 0.000 1.290 748 G CA -0.156 44.179 45.100 -1.276 0.000 0.915 748 G HN 1.790 nan 8.290 nan 0.000 0.548 749 A N -0.993 121.489 122.820 -0.563 0.000 2.587 749 A HA 1.214 5.410 4.320 -0.207 0.000 0.293 749 A C 1.288 178.825 177.584 -0.078 0.000 1.087 749 A CA 1.348 53.287 52.037 -0.163 0.000 0.692 749 A CB 1.005 20.029 19.000 0.040 0.000 1.291 749 A HN 3.068 nan 8.150 nan 0.000 0.407 750 G N 0.585 109.371 108.800 -0.022 0.000 2.574 750 G HA2 -0.198 3.638 3.960 -0.207 0.000 0.286 750 G HA3 -0.198 3.638 3.960 -0.207 0.000 0.286 750 G C 1.355 176.253 174.900 -0.003 0.000 1.212 750 G CA 1.000 46.096 45.100 -0.006 0.000 0.979 750 G HN 1.698 nan 8.290 nan 0.000 0.557 751 S N 0.560 116.257 115.700 -0.004 0.000 2.402 751 S HA -0.052 4.294 4.470 -0.207 0.000 0.233 751 S C 2.236 176.848 174.600 0.020 0.000 1.030 751 S CA 2.216 60.416 58.200 0.000 0.000 1.003 751 S CB -0.541 62.641 63.200 -0.030 0.000 0.813 751 S HN 1.675 nan 8.310 nan 0.000 0.477 752 G N 0.450 109.247 108.800 -0.004 0.000 3.233 752 G HA2 0.107 3.942 3.960 -0.207 0.000 0.227 752 G HA3 0.107 3.942 3.960 -0.207 0.000 0.227 752 G C 0.028 174.994 174.900 0.109 0.000 1.175 752 G CA -0.389 44.740 45.100 0.048 0.000 0.781 752 G HN 0.484 nan 8.290 nan 0.000 0.542 753 E N 0.476 120.666 120.200 -0.017 0.000 2.415 753 E HA 0.356 4.582 4.350 -0.207 0.000 0.260 753 E C 1.347 177.649 176.600 -0.497 0.000 1.016 753 E CA 0.617 56.876 56.400 -0.235 0.000 0.924 753 E CB -0.086 29.527 29.700 -0.145 0.000 0.961 753 E HN 0.251 nan 8.360 nan 0.000 0.459 754 G N 4.105 112.395 108.800 -0.851 0.000 2.213 754 G HA2 -0.267 3.569 3.960 -0.207 0.000 0.226 754 G HA3 -0.267 3.569 3.960 -0.207 0.000 0.226 754 G C 0.296 174.967 174.900 -0.382 0.000 0.992 754 G CA 0.073 44.544 45.100 -1.048 0.000 0.632 754 G HN 0.574 nan 8.290 nan 0.000 0.511 755 F N 1.613 121.526 119.950 -0.061 0.000 2.647 755 F HA 0.422 4.823 4.527 -0.210 0.000 0.300 755 F C 0.943 176.737 175.800 -0.010 0.000 1.106 755 F CA -0.338 57.682 58.000 0.033 0.000 1.313 755 F CB 0.621 39.607 39.000 -0.022 0.000 1.007 755 F HN 0.136 nan 8.300 nan 0.000 0.536 756 N N 1.067 119.846 118.700 0.131 0.000 2.448 756 N HA 0.371 4.987 4.740 -0.207 0.000 0.279 756 N C -1.725 173.870 175.510 0.141 0.000 1.025 756 N CA -0.008 53.153 53.050 0.184 0.000 0.898 756 N CB 2.062 40.702 38.487 0.255 0.000 1.303 756 N HN -0.182 nan 8.380 nan 0.000 0.495 757 V N 3.778 123.667 119.914 -0.041 0.000 2.349 757 V HA 0.319 4.315 4.120 -0.207 0.000 0.284 757 V C -0.347 175.666 176.094 -0.136 0.000 1.014 757 V CA -0.986 61.181 62.300 -0.223 0.000 0.826 757 V CB 1.045 32.502 31.823 -0.611 0.000 1.009 757 V HN 0.569 nan 8.190 nan 0.000 0.431 758 N N 3.520 122.221 118.700 0.001 0.000 2.500 758 N HA 0.240 4.855 4.740 -0.207 0.000 0.236 758 N C -0.172 175.217 175.510 -0.200 0.000 1.022 758 N CA -0.180 52.882 53.050 0.020 0.000 0.935 758 N CB 1.956 40.493 38.487 0.083 0.000 1.147 758 N HN 0.418 nan 8.380 nan 0.000 0.512 759 V N 2.072 121.774 119.914 -0.352 0.000 2.229 759 V HA 0.143 4.138 4.120 -0.207 0.000 0.245 759 V C 0.767 176.311 176.094 -0.916 0.000 1.243 759 V CA -0.614 61.307 62.300 -0.632 0.000 1.176 759 V CB -0.692 30.696 31.823 -0.725 0.000 1.323 759 V HN 0.575 nan 8.190 nan 0.000 0.499 760 A N 5.358 127.756 122.820 -0.703 0.000 2.415 760 A HA 0.406 4.601 4.320 -0.207 0.000 0.309 760 A C -0.270 177.116 177.584 -0.329 0.000 1.356 760 A CA -0.529 51.102 52.037 -0.677 0.000 0.998 760 A CB -0.154 18.496 19.000 -0.583 0.000 1.145 760 A HN 0.797 nan 8.150 nan 0.000 0.545 761 W N 2.329 123.550 121.300 -0.132 0.000 2.303 761 W HA 0.440 4.961 4.660 -0.231 0.000 0.318 761 W C 0.590 177.147 176.519 0.064 0.000 1.362 761 W CA 0.048 57.383 57.345 -0.016 0.000 1.234 761 W CB 0.899 30.401 29.460 0.071 0.000 1.248 761 W HN 0.802 nan 8.180 nan 0.000 0.546 762 A N 2.222 125.225 122.820 0.305 0.000 2.330 762 A HA 0.852 5.047 4.320 -0.207 0.000 0.329 762 A C 0.787 178.467 177.584 0.160 0.000 1.135 762 A CA 0.006 52.170 52.037 0.211 0.000 0.817 762 A CB 1.349 20.444 19.000 0.158 0.000 1.269 762 A HN 1.336 nan 8.150 nan 0.000 0.469 763 G N -0.791 108.083 108.800 0.123 0.000 2.213 763 G HA2 0.337 4.173 3.960 -0.207 0.000 0.226 763 G HA3 0.337 4.173 3.960 -0.207 0.000 0.226 763 G C 1.679 176.622 174.900 0.072 0.000 0.992 763 G CA 0.757 45.908 45.100 0.084 0.000 0.632 763 G HN 3.046 nan 8.290 nan 0.000 0.511 764 G N -1.104 107.750 108.800 0.090 0.000 2.499 764 G HA2 0.079 3.914 3.960 -0.207 0.000 0.232 764 G HA3 0.079 3.914 3.960 -0.207 0.000 0.232 764 G C 0.374 175.322 174.900 0.081 0.000 1.251 764 G CA 0.277 45.426 45.100 0.081 0.000 0.917 764 G HN 1.173 nan 8.290 nan 0.000 0.580 765 L N 0.854 122.123 121.223 0.076 0.000 2.425 765 L HA 0.396 4.612 4.340 -0.207 0.000 0.215 765 L C 0.589 177.497 176.870 0.064 0.000 1.065 765 L CA 1.039 55.935 54.840 0.093 0.000 0.842 765 L CB -0.337 41.783 42.059 0.102 0.000 1.033 765 L HN 0.545 nan 8.230 nan 0.000 0.474 766 D N 0.234 120.662 120.400 0.047 0.000 2.349 766 D HA 0.421 4.936 4.640 -0.207 0.000 0.232 766 D C -2.047 174.257 176.300 0.008 0.000 1.071 766 D CA -1.206 52.810 54.000 0.027 0.000 0.832 766 D CB 1.096 41.915 40.800 0.031 0.000 1.086 766 D HN 0.020 nan 8.370 nan 0.000 0.504 767 P HA 0.272 nan 4.420 nan 0.000 0.275 767 P C -2.678 174.592 177.300 -0.050 0.000 1.270 767 P CA -1.332 61.746 63.100 -0.035 0.000 0.791 767 P CB -0.244 31.424 31.700 -0.054 0.000 1.089 768 P HA 0.303 nan 4.420 nan 0.000 0.287 768 P C -0.878 176.343 177.300 -0.132 0.000 1.281 768 P CA -0.201 62.877 63.100 -0.037 0.000 0.781 768 P CB 0.358 31.984 31.700 -0.123 0.000 0.903 769 M N 3.525 122.985 119.600 -0.233 0.000 2.080 769 M HA 0.618 4.974 4.480 -0.207 0.000 0.350 769 M C 0.394 176.436 176.300 -0.431 0.000 1.173 769 M CA 0.470 55.401 55.300 -0.614 0.000 1.052 769 M CB 0.378 32.133 32.600 -1.408 0.000 1.577 769 M HN 0.629 nan 8.290 nan 0.000 0.455 770 G N 2.342 110.964 108.800 -0.297 0.000 2.793 770 G HA2 0.237 4.073 3.960 -0.207 0.000 0.248 770 G HA3 0.237 4.073 3.960 -0.207 0.000 0.248 770 G C -0.255 174.543 174.900 -0.171 0.000 1.198 770 G CA -0.543 44.450 45.100 -0.179 0.000 0.865 770 G HN 0.430 nan 8.290 nan 0.000 0.534 771 D N 0.619 120.920 120.400 -0.165 0.000 2.133 771 D HA -0.048 4.467 4.640 -0.207 0.000 0.195 771 D C -0.424 175.707 176.300 -0.281 0.000 0.997 771 D CA 1.763 55.609 54.000 -0.257 0.000 0.840 771 D CB -0.862 39.821 40.800 -0.195 0.000 0.947 771 D HN 0.156 nan 8.370 nan 0.000 0.452 772 P HA -0.058 nan 4.420 nan 0.000 0.217 772 P C 1.101 178.327 177.300 -0.124 0.000 1.151 772 P CA 1.198 64.206 63.100 -0.154 0.000 0.828 772 P CB 0.108 31.755 31.700 -0.088 0.000 0.788 773 E N -1.358 118.756 120.200 -0.144 0.000 2.047 773 E HA -0.173 4.052 4.350 -0.207 0.000 0.191 773 E C 1.936 178.530 176.600 -0.011 0.000 0.987 773 E CA 1.306 57.597 56.400 -0.182 0.000 0.799 773 E CB -1.190 28.187 29.700 -0.538 0.000 0.752 773 E HN 0.322 nan 8.360 nan 0.000 0.449 774 Y N 0.507 120.731 120.300 -0.126 0.000 2.200 774 Y HA -0.078 4.340 4.550 -0.220 0.000 0.290 774 Y C 2.064 177.941 175.900 -0.038 0.000 1.137 774 Y CA 0.922 59.024 58.100 0.003 0.000 1.163 774 Y CB -0.388 37.973 38.460 -0.164 0.000 0.988 774 Y HN -0.016 nan 8.280 nan 0.000 0.518 775 L N -1.002 120.168 121.223 -0.090 0.000 2.042 775 L HA -0.274 3.941 4.340 -0.207 0.000 0.210 775 L C 2.634 179.500 176.870 -0.007 0.000 1.076 775 L CA 1.284 56.030 54.840 -0.156 0.000 0.749 775 L CB -0.908 40.951 42.059 -0.333 0.000 0.893 775 L HN 0.219 nan 8.230 nan 0.000 0.432 776 A N -0.062 122.761 122.820 0.005 0.000 1.898 776 A HA -0.106 4.089 4.320 -0.207 0.000 0.216 776 A C 2.568 180.192 177.584 0.067 0.000 1.181 776 A CA 1.502 53.559 52.037 0.033 0.000 0.620 776 A CB -0.686 18.331 19.000 0.028 0.000 0.819 776 A HN 0.383 nan 8.150 nan 0.000 0.442 777 A N -1.031 121.863 122.820 0.122 0.000 1.917 777 A HA -0.110 4.086 4.320 -0.207 0.000 0.219 777 A C 1.959 179.552 177.584 0.014 0.000 1.182 777 A CA 1.754 53.824 52.037 0.056 0.000 0.633 777 A CB -0.782 18.249 19.000 0.051 0.000 0.819 777 A HN 0.458 nan 8.150 nan 0.000 0.448 778 F N -0.287 119.611 119.950 -0.086 0.000 2.134 778 F HA -0.095 4.297 4.527 -0.225 0.000 0.299 778 F C 2.599 178.340 175.800 -0.098 0.000 1.097 778 F CA 1.687 59.630 58.000 -0.095 0.000 1.264 778 F CB -0.309 38.627 39.000 -0.107 0.000 1.001 778 F HN 0.121 nan 8.300 nan 0.000 0.479 779 R N -0.206 120.341 120.500 0.078 0.000 2.075 779 R HA -0.108 4.107 4.340 -0.207 0.000 0.232 779 R C 2.112 178.395 176.300 -0.028 0.000 1.126 779 R CA 1.746 57.857 56.100 0.019 0.000 0.963 779 R CB -0.391 29.922 30.300 0.022 0.000 0.858 779 R HN 0.305 nan 8.270 nan 0.000 0.435 780 I N -0.897 119.647 120.570 -0.043 0.000 2.867 780 I HA -0.094 3.952 4.170 -0.207 0.000 0.265 780 I C 1.663 177.711 176.117 -0.115 0.000 1.162 780 I CA 0.485 61.749 61.300 -0.061 0.000 1.471 780 I CB 0.413 38.390 38.000 -0.039 0.000 1.123 780 I HN -0.072 nan 8.210 nan 0.000 0.440 781 V N -0.768 119.041 119.914 -0.174 0.000 2.950 781 V HA 0.029 4.024 4.120 -0.207 0.000 0.231 781 V C 2.077 177.949 176.094 -0.371 0.000 1.205 781 V CA 0.440 62.581 62.300 -0.265 0.000 1.239 781 V CB 0.501 32.152 31.823 -0.287 0.000 1.050 781 V HN 0.032 nan 8.190 nan 0.000 0.498 782 V N 0.313 119.957 119.914 -0.449 0.000 2.261 782 V HA -0.256 3.739 4.120 -0.207 0.000 0.246 782 V C 2.558 178.355 176.094 -0.495 0.000 1.047 782 V CA 2.066 63.990 62.300 -0.626 0.000 1.015 782 V CB -0.621 30.500 31.823 -1.169 0.000 0.642 782 V HN 0.372 nan 8.190 nan 0.000 0.446 783 M N -0.606 118.762 119.600 -0.386 0.000 2.123 783 M HA -0.020 4.335 4.480 -0.207 0.000 0.263 783 M C 0.184 176.379 176.300 -0.176 0.000 1.069 783 M CA 1.842 57.008 55.300 -0.223 0.000 1.133 783 M CB -2.576 29.967 32.600 -0.095 0.000 1.356 783 M HN 0.271 nan 8.290 nan 0.000 0.415 784 P HA -0.067 nan 4.420 nan 0.000 0.217 784 P C 1.835 179.024 177.300 -0.185 0.000 1.150 784 P CA 1.218 64.241 63.100 -0.129 0.000 0.832 784 P CB -0.130 31.509 31.700 -0.100 0.000 0.787 785 I N -0.724 119.634 120.570 -0.353 0.000 2.252 785 I HA -0.211 3.835 4.170 -0.207 0.000 0.245 785 I C 2.306 178.129 176.117 -0.490 0.000 1.102 785 I CA 1.338 62.261 61.300 -0.630 0.000 1.385 785 I CB -0.808 36.581 38.000 -1.018 0.000 1.064 785 I HN -0.084 nan 8.210 nan 0.000 0.414 786 A N 0.999 123.613 122.820 -0.342 0.000 1.940 786 A HA -0.212 3.984 4.320 -0.207 0.000 0.219 786 A C 2.385 179.964 177.584 -0.008 0.000 1.176 786 A CA 1.526 53.471 52.037 -0.153 0.000 0.631 786 A CB -0.545 18.364 19.000 -0.151 0.000 0.814 786 A HN 0.337 nan 8.150 nan 0.000 0.446 787 R N -0.958 119.522 120.500 -0.034 0.000 2.090 787 R HA -0.087 4.129 4.340 -0.207 0.000 0.228 787 R C 2.258 178.601 176.300 0.072 0.000 1.110 787 R CA 1.320 57.432 56.100 0.020 0.000 0.973 787 R CB -0.221 30.082 30.300 0.006 0.000 0.869 787 R HN 0.780 nan 8.270 nan 0.000 0.440 788 E N 0.305 120.564 120.200 0.097 0.000 2.072 788 E HA -0.202 4.023 4.350 -0.207 0.000 0.191 788 E C 1.612 178.433 176.600 0.370 0.000 0.985 788 E CA 0.950 57.489 56.400 0.231 0.000 0.801 788 E CB -0.083 29.825 29.700 0.346 0.000 0.750 788 E HN 0.179 nan 8.360 nan 0.000 0.452 789 F N 1.360 121.452 119.950 0.236 0.000 2.126 789 F HA -0.111 4.293 4.527 -0.206 0.000 0.299 789 F C 1.024 176.924 175.800 0.168 0.000 1.096 789 F CA 1.722 59.907 58.000 0.308 0.000 1.255 789 F CB -0.149 38.957 39.000 0.177 0.000 0.997 789 F HN -0.054 nan 8.300 nan 0.000 0.479 790 S N 0.634 116.370 115.700 0.061 0.000 3.727 790 S HA -0.106 4.239 4.470 -0.207 0.000 0.444 790 S C -2.388 172.089 174.600 -0.205 0.000 0.867 790 S CA 0.074 58.236 58.200 -0.063 0.000 1.324 790 S CB -1.412 61.751 63.200 -0.062 0.000 0.890 790 S HN 0.361 nan 8.310 nan 0.000 0.599 791 P HA 0.250 nan 4.420 nan 0.000 0.271 791 P C 0.597 177.860 177.300 -0.062 0.000 1.218 791 P CA -0.185 62.884 63.100 -0.052 0.000 0.780 791 P CB 0.519 32.329 31.700 0.183 0.000 0.901 792 D N 0.868 121.221 120.400 -0.078 0.000 2.183 792 D HA 0.019 4.534 4.640 -0.207 0.000 0.203 792 D C 0.716 177.000 176.300 -0.027 0.000 0.969 792 D CA 1.265 55.232 54.000 -0.055 0.000 0.842 792 D CB 0.370 41.129 40.800 -0.069 0.000 0.957 792 D HN 0.271 nan 8.370 nan 0.000 0.484 793 L N -0.115 121.099 121.223 -0.015 0.000 2.518 793 L HA 0.324 4.539 4.340 -0.207 0.000 0.257 793 L C -1.786 175.088 176.870 0.006 0.000 0.980 793 L CA -0.660 54.173 54.840 -0.011 0.000 0.837 793 L CB 2.647 44.681 42.059 -0.042 0.000 1.410 793 L HN -0.381 nan 8.230 nan 0.000 0.410 794 V N 4.482 124.401 119.914 0.008 0.000 2.409 794 V HA 0.456 4.452 4.120 -0.207 0.000 0.291 794 V C -0.206 175.875 176.094 -0.021 0.000 1.020 794 V CA -0.428 61.875 62.300 0.005 0.000 0.848 794 V CB 1.448 33.288 31.823 0.029 0.000 0.990 794 V HN 0.525 nan 8.190 nan 0.000 0.430 795 L N 5.136 126.329 121.223 -0.049 0.000 2.309 795 L HA 0.653 4.869 4.340 -0.207 0.000 0.282 795 L C -0.573 176.227 176.870 -0.116 0.000 1.036 795 L CA -0.747 54.049 54.840 -0.073 0.000 0.806 795 L CB 1.979 43.994 42.059 -0.074 0.000 1.220 795 L HN 0.364 nan 8.230 nan 0.000 0.429 796 V N 1.659 121.466 119.914 -0.178 0.000 2.409 796 V HA 0.221 4.217 4.120 -0.207 0.000 0.291 796 V C 0.192 176.053 176.094 -0.388 0.000 1.020 796 V CA -0.495 61.600 62.300 -0.340 0.000 0.848 796 V CB 1.612 33.127 31.823 -0.515 0.000 0.990 796 V HN 0.741 nan 8.190 nan 0.000 0.430 797 S N 4.240 119.716 115.700 -0.373 0.000 2.701 797 S HA 0.381 4.727 4.470 -0.207 0.000 0.317 797 S C 0.646 174.867 174.600 -0.632 0.000 1.149 797 S CA -0.186 57.779 58.200 -0.392 0.000 1.052 797 S CB 0.271 63.325 63.200 -0.244 0.000 1.257 797 S HN 0.935 nan 8.310 nan 0.000 0.532 798 A N 3.765 126.180 122.820 -0.675 0.000 3.000 798 A HA 0.594 4.790 4.320 -0.207 0.000 0.315 798 A C 0.841 177.958 177.584 -0.778 0.000 1.434 798 A CA -0.623 50.918 52.037 -0.826 0.000 1.108 798 A CB -0.293 18.395 19.000 -0.519 0.000 1.171 798 A HN 0.701 nan 8.150 nan 0.000 0.524 799 G N -0.723 107.771 108.800 -0.511 0.000 2.507 799 G HA2 0.492 4.328 3.960 -0.207 0.000 0.271 799 G HA3 0.492 4.328 3.960 -0.207 0.000 0.271 799 G C -0.240 174.389 174.900 -0.452 0.000 1.189 799 G CA -0.379 44.499 45.100 -0.370 0.000 0.859 799 G HN 0.499 nan 8.290 nan 0.000 0.542 800 F N -0.295 119.686 119.950 0.053 0.000 2.764 800 F HA 0.159 4.979 4.527 0.487 0.000 0.310 800 F C 1.089 176.816 175.800 -0.122 0.000 1.124 800 F CA -0.608 57.312 58.000 -0.133 0.000 1.252 800 F CB 1.025 39.897 39.000 -0.213 0.000 1.010 800 F HN 0.456 nan 8.300 nan 0.000 0.518 801 D N 0.128 120.492 120.400 -0.060 0.000 2.355 801 D HA -0.026 4.490 4.640 -0.207 0.000 0.218 801 D C 1.746 177.872 176.300 -0.289 0.000 1.004 801 D CA 0.486 54.183 54.000 -0.505 0.000 0.880 801 D CB -0.185 40.511 40.800 -0.173 0.000 0.911 801 D HN 0.211 nan 8.370 nan 0.000 0.528 802 A N 0.033 122.887 122.820 0.056 0.000 2.251 802 A HA 0.503 4.699 4.320 -0.207 0.000 0.209 802 A C 1.325 179.028 177.584 0.198 0.000 1.187 802 A CA 0.188 52.301 52.037 0.126 0.000 0.823 802 A CB -0.367 18.754 19.000 0.201 0.000 0.846 802 A HN 0.324 nan 8.150 nan 0.000 0.486 803 A N 0.312 123.323 122.820 0.318 0.000 2.407 803 A HA 0.444 4.640 4.320 -0.207 0.000 0.248 803 A C 0.323 178.108 177.584 0.336 0.000 1.082 803 A CA -0.287 51.995 52.037 0.408 0.000 0.785 803 A CB 0.005 19.281 19.000 0.460 0.000 1.020 803 A HN 0.387 nan 8.150 nan 0.000 0.489 804 E N 0.324 120.660 120.200 0.227 0.000 2.529 804 E HA 0.320 4.545 4.350 -0.207 0.000 0.259 804 E C 1.119 177.800 176.600 0.134 0.000 0.966 804 E CA 1.816 58.320 56.400 0.173 0.000 0.937 804 E CB -0.027 29.777 29.700 0.174 0.000 0.923 804 E HN 1.525 nan 8.360 nan 0.000 0.468 805 G N 3.741 112.572 108.800 0.053 0.000 2.296 805 G HA2 -0.187 3.649 3.960 -0.207 0.000 0.188 805 G HA3 -0.187 3.649 3.960 -0.207 0.000 0.188 805 G C -0.528 174.184 174.900 -0.314 0.000 1.000 805 G CA -0.024 44.998 45.100 -0.130 0.000 0.672 805 G HN 0.648 nan 8.290 nan 0.000 0.483 806 H N 2.374 121.441 119.070 -0.006 0.000 2.504 806 H HA 0.519 4.969 4.556 -0.177 0.000 0.322 806 H C -2.065 173.285 175.328 0.036 0.000 1.055 806 H CA -1.350 54.696 56.048 -0.002 0.000 1.231 806 H CB 1.679 31.453 29.762 0.020 0.000 1.417 806 H HN 0.154 nan 8.280 nan 0.000 0.472 807 P HA -0.036 nan 4.420 nan 0.000 0.271 807 P C 0.720 178.114 177.300 0.158 0.000 1.233 807 P CA -0.070 63.109 63.100 0.132 0.000 0.789 807 P CB 0.883 32.662 31.700 0.133 0.000 0.951 808 A N 3.862 126.763 122.820 0.134 0.000 1.893 808 A HA -0.211 3.985 4.320 -0.207 0.000 0.222 808 A C -0.257 177.462 177.584 0.224 0.000 1.309 808 A CA 2.758 54.881 52.037 0.143 0.000 0.681 808 A CB -2.792 16.285 19.000 0.128 0.000 0.842 808 A HN 0.584 nan 8.150 nan 0.000 0.468 809 P HA -0.054 nan 4.420 nan 0.000 0.222 809 P C 1.035 178.547 177.300 0.353 0.000 1.147 809 P CA 0.976 64.246 63.100 0.283 0.000 0.790 809 P CB -0.092 31.712 31.700 0.174 0.000 0.780 810 L N -2.340 119.091 121.223 0.347 0.000 2.640 810 L HA 0.363 4.578 4.340 -0.207 0.000 0.230 810 L C 1.632 178.742 176.870 0.399 0.000 1.123 810 L CA 0.462 55.545 54.840 0.405 0.000 0.900 810 L CB 0.132 42.446 42.059 0.425 0.000 1.146 810 L HN 0.118 nan 8.230 nan 0.000 0.484 811 G N -1.726 107.259 108.800 0.309 0.000 3.358 811 G HA2 0.160 3.996 3.960 -0.207 0.000 0.106 811 G HA3 0.160 3.996 3.960 -0.207 0.000 0.106 811 G C 0.781 175.574 174.900 -0.178 0.000 1.614 811 G CA 0.241 45.335 45.100 -0.010 0.000 1.046 811 G HN 0.132 nan 8.290 nan 0.000 0.320 812 G N -0.245 108.546 108.800 -0.015 0.000 2.148 812 G HA2 -0.280 3.556 3.960 -0.207 0.000 0.254 812 G HA3 -0.280 3.556 3.960 -0.207 0.000 0.254 812 G C 0.344 175.240 174.900 -0.007 0.000 0.981 812 G CA 0.906 46.004 45.100 -0.003 0.000 0.670 812 G HN 0.933 nan 8.290 nan 0.000 0.528 813 Y N -1.573 118.538 120.300 -0.315 0.000 2.545 813 Y HA 0.600 5.022 4.550 -0.213 0.000 0.324 813 Y C 1.282 176.803 175.900 -0.632 0.000 1.220 813 Y CA -0.979 56.865 58.100 -0.426 0.000 1.290 813 Y CB 1.335 39.667 38.460 -0.213 0.000 1.355 813 Y HN 0.182 nan 8.280 nan 0.000 0.516 814 H N -1.003 118.111 119.070 0.072 0.000 2.637 814 H HA 0.238 4.673 4.556 -0.202 0.000 0.245 814 H C -0.798 174.493 175.328 -0.061 0.000 1.190 814 H CA -0.309 55.746 56.048 0.013 0.000 0.934 814 H CB 0.130 29.881 29.762 -0.018 0.000 1.950 814 H HN 0.125 nan 8.280 nan 0.000 0.614 815 V N 1.977 121.843 119.914 -0.080 0.000 2.715 815 V HA 0.108 4.103 4.120 -0.207 0.000 0.299 815 V C 0.856 176.910 176.094 -0.068 0.000 1.054 815 V CA -0.155 61.972 62.300 -0.287 0.000 1.077 815 V CB 1.200 32.537 31.823 -0.811 0.000 0.972 815 V HN 0.608 nan 8.190 nan 0.000 0.484 816 S N 3.524 119.175 115.700 -0.080 0.000 2.690 816 S HA 0.660 5.005 4.470 -0.207 0.000 0.291 816 S C 1.124 175.815 174.600 0.151 0.000 1.138 816 S CA -0.114 58.136 58.200 0.083 0.000 1.013 816 S CB 1.796 65.067 63.200 0.118 0.000 1.053 816 S HN 1.017 nan 8.310 nan 0.000 0.539 817 A N 1.642 124.578 122.820 0.193 0.000 1.908 817 A HA -0.094 4.101 4.320 -0.207 0.000 0.218 817 A C 2.122 179.808 177.584 0.170 0.000 1.181 817 A CA 1.702 53.857 52.037 0.196 0.000 0.627 817 A CB -0.953 18.083 19.000 0.060 0.000 0.818 817 A HN 0.913 nan 8.150 nan 0.000 0.445 818 K N -1.080 119.402 120.400 0.137 0.000 2.097 818 K HA -0.159 4.036 4.320 -0.207 0.000 0.206 818 K C 2.168 178.957 176.600 0.315 0.000 1.049 818 K CA 1.268 57.655 56.287 0.167 0.000 0.933 818 K CB -0.544 31.984 32.500 0.048 0.000 0.717 818 K HN 0.610 nan 8.250 nan 0.000 0.442 819 C N 0.519 119.999 119.300 0.300 0.000 2.432 819 C HA -0.129 4.206 4.460 -0.207 0.000 0.277 819 C C 2.348 177.189 174.990 -0.248 0.000 1.249 819 C CA 0.658 59.666 59.018 -0.015 0.000 1.725 819 C CB -1.082 26.488 27.740 -0.284 0.000 2.028 819 C HN 0.382 nan 8.230 nan 0.000 0.477 820 F N 1.682 121.536 119.950 -0.160 0.000 2.126 820 F HA 0.035 4.479 4.527 -0.140 0.000 0.299 820 F C 2.587 178.325 175.800 -0.104 0.000 1.096 820 F CA 1.835 59.666 58.000 -0.282 0.000 1.255 820 F CB -1.300 37.635 39.000 -0.108 0.000 0.997 820 F HN 0.357 nan 8.300 nan 0.000 0.479 821 G N -1.458 107.469 108.800 0.211 0.000 2.446 821 G HA2 -0.338 3.498 3.960 -0.207 0.000 0.217 821 G HA3 -0.338 3.498 3.960 -0.207 0.000 0.217 821 G C 1.612 176.650 174.900 0.230 0.000 1.168 821 G CA 0.917 46.140 45.100 0.205 0.000 0.771 821 G HN 0.356 nan 8.290 nan 0.000 0.551 822 Y N 0.940 121.264 120.300 0.039 0.000 2.263 822 Y HA 0.118 4.542 4.550 -0.211 0.000 0.292 822 Y C 2.871 178.708 175.900 -0.105 0.000 1.130 822 Y CA 0.801 58.909 58.100 0.014 0.000 1.179 822 Y CB -0.252 38.239 38.460 0.051 0.000 0.998 822 Y HN 0.131 nan 8.280 nan 0.000 0.532 823 M N -1.151 118.274 119.600 -0.292 0.000 2.117 823 M HA -0.238 4.118 4.480 -0.207 0.000 0.262 823 M C 1.916 178.219 176.300 0.005 0.000 1.065 823 M CA 2.171 57.127 55.300 -0.574 0.000 1.114 823 M CB -0.685 31.327 32.600 -0.981 0.000 1.361 823 M HN 0.126 nan 8.290 nan 0.000 0.408 824 T N -0.007 114.673 114.554 0.210 0.000 2.684 824 T HA -0.251 3.975 4.350 -0.207 0.000 0.267 824 T C 1.727 176.576 174.700 0.249 0.000 1.036 824 T CA 1.611 63.945 62.100 0.391 0.000 1.148 824 T CB -0.367 68.745 68.868 0.406 0.000 0.863 824 T HN 0.480 nan 8.240 nan 0.000 0.436 825 Q N 0.532 120.438 119.800 0.177 0.000 2.124 825 Q HA -0.185 4.030 4.340 -0.207 0.000 0.202 825 Q C 2.356 178.414 176.000 0.096 0.000 0.977 825 Q CA 1.395 57.289 55.803 0.152 0.000 0.850 825 Q CB -0.089 28.778 28.738 0.215 0.000 0.901 825 Q HN 0.618 nan 8.270 nan 0.000 0.429 826 Q N -0.007 119.803 119.800 0.016 0.000 2.046 826 Q HA -0.120 4.096 4.340 -0.207 0.000 0.200 826 Q C 2.242 178.327 176.000 0.142 0.000 0.975 826 Q CA 1.331 57.152 55.803 0.031 0.000 0.836 826 Q CB -0.049 28.681 28.738 -0.013 0.000 0.896 826 Q HN 0.423 nan 8.270 nan 0.000 0.428 827 L N -0.038 121.327 121.223 0.236 0.000 2.191 827 L HA -0.181 4.034 4.340 -0.207 0.000 0.212 827 L C 2.321 179.278 176.870 0.145 0.000 1.103 827 L CA 0.804 55.772 54.840 0.213 0.000 0.769 827 L CB -0.377 41.852 42.059 0.283 0.000 0.908 827 L HN 0.330 nan 8.230 nan 0.000 0.438 828 M N -0.283 119.403 119.600 0.143 0.000 2.358 828 M HA -0.164 4.192 4.480 -0.207 0.000 0.264 828 M C 1.532 177.883 176.300 0.086 0.000 1.064 828 M CA 1.233 56.601 55.300 0.113 0.000 1.093 828 M CB -0.357 32.313 32.600 0.118 0.000 1.401 828 M HN 0.265 nan 8.290 nan 0.000 0.440 829 N N 0.599 119.347 118.700 0.081 0.000 2.573 829 N HA 0.062 4.677 4.740 -0.207 0.000 0.187 829 N C 0.176 175.717 175.510 0.053 0.000 1.107 829 N CA 0.710 53.797 53.050 0.062 0.000 0.918 829 N CB -0.129 38.392 38.487 0.056 0.000 0.966 829 N HN 0.347 nan 8.380 nan 0.000 0.448 830 L N -0.505 120.753 121.223 0.058 0.000 2.352 830 L HA 0.481 4.697 4.340 -0.207 0.000 0.269 830 L C 1.030 177.925 176.870 0.043 0.000 1.034 830 L CA -0.800 54.068 54.840 0.047 0.000 0.806 830 L CB 1.084 43.173 42.059 0.050 0.000 1.244 830 L HN -0.068 nan 8.230 nan 0.000 0.447 831 A N 1.613 124.451 122.820 0.030 0.000 2.872 831 A HA -0.082 4.113 4.320 -0.207 0.000 0.273 831 A C 1.286 178.882 177.584 0.021 0.000 1.442 831 A CA 0.924 52.972 52.037 0.019 0.000 0.801 831 A CB -2.219 16.795 19.000 0.022 0.000 1.031 831 A HN 1.794 nan 8.150 nan 0.000 0.582 832 G N -2.395 106.419 108.800 0.024 0.000 2.166 832 G HA2 0.223 4.059 3.960 -0.207 0.000 0.260 832 G HA3 0.223 4.059 3.960 -0.207 0.000 0.260 832 G C 1.227 176.150 174.900 0.038 0.000 0.986 832 G CA 1.064 46.181 45.100 0.028 0.000 0.683 832 G HN 2.959 nan 8.290 nan 0.000 0.527 833 G N -1.746 107.082 108.800 0.047 0.000 2.175 833 G HA2 0.202 4.038 3.960 -0.207 0.000 0.244 833 G HA3 0.202 4.038 3.960 -0.207 0.000 0.244 833 G C 0.727 175.664 174.900 0.061 0.000 0.982 833 G CA 1.082 46.218 45.100 0.059 0.000 0.641 833 G HN 2.251 nan 8.290 nan 0.000 0.527 834 A N 0.588 123.436 122.820 0.047 0.000 2.785 834 A HA 0.617 4.812 4.320 -0.207 0.000 0.294 834 A C 0.301 177.913 177.584 0.048 0.000 1.597 834 A CA 0.442 52.505 52.037 0.043 0.000 1.283 834 A CB 0.144 19.158 19.000 0.023 0.000 1.088 834 A HN 1.102 nan 8.150 nan 0.000 0.568 835 V N 3.486 123.441 119.914 0.069 0.000 2.487 835 V HA 0.406 4.402 4.120 -0.207 0.000 0.298 835 V C -0.391 175.752 176.094 0.082 0.000 1.028 835 V CA -0.487 61.860 62.300 0.078 0.000 0.860 835 V CB 1.821 33.715 31.823 0.117 0.000 0.991 835 V HN 0.461 nan 8.190 nan 0.000 0.427 836 V N 6.187 126.129 119.914 0.046 0.000 2.407 836 V HA 0.462 4.458 4.120 -0.207 0.000 0.291 836 V C -0.171 175.912 176.094 -0.018 0.000 1.018 836 V CA -0.485 61.837 62.300 0.036 0.000 0.842 836 V CB 1.628 33.455 31.823 0.006 0.000 0.996 836 V HN 0.615 nan 8.190 nan 0.000 0.426 837 L N 3.880 125.097 121.223 -0.010 0.000 2.357 837 L HA 0.871 5.087 4.340 -0.207 0.000 0.273 837 L C 0.317 176.977 176.870 -0.350 0.000 1.080 837 L CA -0.374 54.364 54.840 -0.170 0.000 0.803 837 L CB 1.592 43.615 42.059 -0.060 0.000 1.174 837 L HN 0.722 nan 8.230 nan 0.000 0.443 838 A N 3.638 126.226 122.820 -0.386 0.000 2.359 838 A HA 0.470 4.665 4.320 -0.207 0.000 0.303 838 A C -0.669 176.690 177.584 -0.375 0.000 1.066 838 A CA -0.536 51.291 52.037 -0.350 0.000 0.730 838 A CB 1.426 20.313 19.000 -0.188 0.000 1.211 838 A HN 0.719 nan 8.150 nan 0.000 0.439 839 L N 2.644 123.669 121.223 -0.331 0.000 2.499 839 L HA 0.132 4.347 4.340 -0.207 0.000 0.273 839 L C 0.438 177.215 176.870 -0.155 0.000 1.195 839 L CA 0.418 55.138 54.840 -0.201 0.000 0.882 839 L CB 0.505 42.561 42.059 -0.004 0.000 1.133 839 L HN 0.890 nan 8.230 nan 0.000 0.483 840 E N 3.055 123.137 120.200 -0.197 0.000 3.880 840 E HA 0.313 4.538 4.350 -0.207 0.000 0.303 840 E C 0.219 176.817 176.600 -0.005 0.000 0.829 840 E CA -0.046 56.263 56.400 -0.152 0.000 1.350 840 E CB -0.238 29.218 29.700 -0.406 0.000 2.520 840 E HN 0.706 nan 8.360 nan 0.000 0.506 841 G N -0.830 107.988 108.800 0.031 0.000 2.532 841 G HA2 0.483 4.318 3.960 -0.207 0.000 0.291 841 G HA3 0.483 4.318 3.960 -0.207 0.000 0.291 841 G C -0.119 174.892 174.900 0.185 0.000 1.349 841 G CA 0.047 45.271 45.100 0.205 0.000 1.038 841 G HN 0.546 nan 8.290 nan 0.000 0.518 842 G N -1.902 107.054 108.800 0.259 0.000 3.367 842 G HA2 0.311 4.146 3.960 -0.207 0.000 0.686 842 G HA3 0.311 4.146 3.960 -0.207 0.000 0.686 842 G C -0.227 174.929 174.900 0.426 0.000 1.146 842 G CA 0.665 45.928 45.100 0.272 0.000 0.913 842 G HN 2.037 nan 8.290 nan 0.000 0.554 843 H N 0.401 119.791 119.070 0.534 0.000 3.535 843 H HA 0.397 4.828 4.556 -0.209 0.000 0.260 843 H C 0.370 175.824 175.328 0.209 0.000 1.173 843 H CA 0.506 56.733 56.048 0.299 0.000 1.168 843 H CB 0.454 30.358 29.762 0.237 0.000 1.568 843 H HN 0.544 nan 8.280 nan 0.000 0.602 844 D N 1.239 121.532 120.400 -0.179 0.000 2.358 844 D HA 0.049 4.565 4.640 -0.207 0.000 0.258 844 D C 1.221 177.533 176.300 0.020 0.000 1.223 844 D CA -0.082 53.795 54.000 -0.206 0.000 0.886 844 D CB 0.860 41.370 40.800 -0.483 0.000 1.120 844 D HN 0.331 nan 8.370 nan 0.000 0.482 845 L N 2.844 124.116 121.223 0.081 0.000 2.046 845 L HA -0.137 4.078 4.340 -0.207 0.000 0.208 845 L C 2.579 179.481 176.870 0.052 0.000 1.077 845 L CA 1.488 56.386 54.840 0.097 0.000 0.747 845 L CB -0.969 41.162 42.059 0.119 0.000 0.896 845 L HN 0.622 nan 8.230 nan 0.000 0.432 846 T N -0.919 113.650 114.554 0.025 0.000 2.737 846 T HA -0.155 4.071 4.350 -0.207 0.000 0.265 846 T C 1.996 176.694 174.700 -0.004 0.000 1.038 846 T CA 1.343 63.447 62.100 0.007 0.000 1.144 846 T CB -0.154 68.715 68.868 0.002 0.000 0.866 846 T HN 0.309 nan 8.240 nan 0.000 0.434 847 A N 2.555 125.376 122.820 0.002 0.000 1.873 847 A HA 0.003 4.198 4.320 -0.207 0.000 0.218 847 A C 2.524 180.099 177.584 -0.014 0.000 1.193 847 A CA 2.120 54.172 52.037 0.025 0.000 0.629 847 A CB -1.072 17.966 19.000 0.063 0.000 0.826 847 A HN 0.921 nan 8.150 nan 0.000 0.447 848 I N -2.498 118.093 120.570 0.034 0.000 2.394 848 I HA -0.193 3.853 4.170 -0.207 0.000 0.251 848 I C 2.242 178.282 176.117 -0.129 0.000 1.136 848 I CA 1.672 62.963 61.300 -0.016 0.000 1.425 848 I CB -0.867 37.271 38.000 0.229 0.000 1.079 848 I HN 0.288 nan 8.210 nan 0.000 0.425 849 C N 1.928 121.199 119.300 -0.048 0.000 2.453 849 C HA -0.116 4.219 4.460 -0.207 0.000 0.277 849 C C 2.462 177.377 174.990 -0.124 0.000 1.262 849 C CA 1.056 60.038 59.018 -0.060 0.000 1.718 849 C CB -1.118 26.612 27.740 -0.016 0.000 2.031 849 C HN 0.582 nan 8.230 nan 0.000 0.480 850 D N 1.221 121.553 120.400 -0.113 0.000 2.104 850 D HA -0.111 4.405 4.640 -0.207 0.000 0.194 850 D C 2.325 178.514 176.300 -0.185 0.000 0.994 850 D CA 1.873 55.805 54.000 -0.113 0.000 0.830 850 D CB -0.666 40.098 40.800 -0.059 0.000 0.959 850 D HN 0.497 nan 8.370 nan 0.000 0.452 851 A N 0.890 123.509 122.820 -0.336 0.000 1.865 851 A HA -0.190 4.005 4.320 -0.207 0.000 0.217 851 A C 2.468 179.685 177.584 -0.612 0.000 1.191 851 A CA 2.335 54.006 52.037 -0.610 0.000 0.623 851 A CB -0.697 17.447 19.000 -1.427 0.000 0.826 851 A HN 0.222 nan 8.150 nan 0.000 0.444 852 S N -0.514 114.821 115.700 -0.608 0.000 2.368 852 S HA -0.199 4.147 4.470 -0.207 0.000 0.225 852 S C 1.918 176.296 174.600 -0.369 0.000 1.030 852 S CA 1.376 59.343 58.200 -0.388 0.000 0.999 852 S CB -0.356 62.738 63.200 -0.176 0.000 0.844 852 S HN 0.737 nan 8.310 nan 0.000 0.459 853 E N 1.501 121.552 120.200 -0.248 0.000 2.058 853 E HA -0.185 4.041 4.350 -0.207 0.000 0.194 853 E C 2.206 178.732 176.600 -0.125 0.000 0.997 853 E CA 1.096 57.390 56.400 -0.176 0.000 0.801 853 E CB -0.294 29.330 29.700 -0.126 0.000 0.746 853 E HN 0.487 nan 8.360 nan 0.000 0.450 854 A N 0.549 123.314 122.820 -0.092 0.000 1.877 854 A HA -0.211 3.984 4.320 -0.207 0.000 0.216 854 A C 2.517 180.125 177.584 0.040 0.000 1.186 854 A CA 1.553 53.584 52.037 -0.011 0.000 0.620 854 A CB -0.976 18.040 19.000 0.026 0.000 0.822 854 A HN 0.540 nan 8.150 nan 0.000 0.443 855 C N -1.348 117.982 119.300 0.051 0.000 2.429 855 C HA -0.043 4.293 4.460 -0.207 0.000 0.277 855 C C 2.748 177.781 174.990 0.071 0.000 1.262 855 C CA 1.020 60.140 59.018 0.171 0.000 1.733 855 C CB -1.217 26.762 27.740 0.397 0.000 2.010 855 C HN 0.457 nan 8.230 nan 0.000 0.483 856 V N 1.363 121.207 119.914 -0.118 0.000 2.358 856 V HA -0.163 3.833 4.120 -0.207 0.000 0.246 856 V C 2.728 178.817 176.094 -0.009 0.000 1.047 856 V CA 2.026 64.267 62.300 -0.099 0.000 1.035 856 V CB -1.255 30.436 31.823 -0.221 0.000 0.658 856 V HN 0.577 nan 8.190 nan 0.000 0.452 857 A N 0.133 122.942 122.820 -0.019 0.000 1.948 857 A HA -0.193 4.003 4.320 -0.207 0.000 0.220 857 A C 2.391 180.001 177.584 0.044 0.000 1.177 857 A CA 2.330 54.370 52.037 0.005 0.000 0.636 857 A CB -0.679 18.318 19.000 -0.006 0.000 0.815 857 A HN 0.580 nan 8.150 nan 0.000 0.449 858 A N -0.493 122.374 122.820 0.080 0.000 1.897 858 A HA 0.080 4.275 4.320 -0.207 0.000 0.215 858 A C 2.129 179.785 177.584 0.120 0.000 1.181 858 A CA 1.196 53.303 52.037 0.116 0.000 0.620 858 A CB -0.540 18.560 19.000 0.167 0.000 0.821 858 A HN 0.447 nan 8.150 nan 0.000 0.443 859 L N -0.661 120.642 121.223 0.134 0.000 2.081 859 L HA -0.217 3.999 4.340 -0.207 0.000 0.212 859 L C 2.433 179.362 176.870 0.098 0.000 1.080 859 L CA 1.289 56.212 54.840 0.138 0.000 0.754 859 L CB -0.524 41.637 42.059 0.170 0.000 0.893 859 L HN 0.385 nan 8.230 nan 0.000 0.433 860 L N -0.881 120.383 121.223 0.069 0.000 2.291 860 L HA -0.026 4.189 4.340 -0.207 0.000 0.214 860 L C 1.426 178.315 176.870 0.033 0.000 1.120 860 L CA 0.947 55.810 54.840 0.039 0.000 0.799 860 L CB -0.273 41.794 42.059 0.013 0.000 0.925 860 L HN 0.509 nan 8.230 nan 0.000 0.446 861 G N -0.498 108.332 108.800 0.049 0.000 2.148 861 G HA2 -0.230 3.605 3.960 -0.207 0.000 0.157 861 G HA3 -0.230 3.605 3.960 -0.207 0.000 0.157 861 G C 0.058 174.983 174.900 0.042 0.000 1.012 861 G CA -0.131 44.998 45.100 0.049 0.000 0.677 861 G HN 0.335 nan 8.290 nan 0.000 0.506 862 N N 0.609 119.333 118.700 0.040 0.000 2.492 862 N HA 0.270 4.885 4.740 -0.207 0.000 0.260 862 N C 0.015 175.561 175.510 0.061 0.000 1.215 862 N CA 0.306 53.377 53.050 0.036 0.000 0.923 862 N CB 0.337 38.837 38.487 0.022 0.000 1.092 862 N HN 0.475 nan 8.380 nan 0.000 0.448 863 R N 1.982 122.513 120.500 0.051 0.000 2.387 863 R HA 0.394 4.610 4.340 -0.207 0.000 0.314 863 R C -0.637 175.687 176.300 0.040 0.000 0.958 863 R CA -0.936 55.209 56.100 0.074 0.000 0.846 863 R CB 1.688 32.029 30.300 0.067 0.000 1.147 863 R HN 0.324 nan 8.270 nan 0.000 0.447 864 V N 1.947 121.894 119.914 0.056 0.000 2.583 864 V HA 0.052 4.047 4.120 -0.207 0.000 0.287 864 V C 0.143 176.137 176.094 -0.167 0.000 1.051 864 V CA -0.401 61.862 62.300 -0.061 0.000 1.010 864 V CB 1.265 33.056 31.823 -0.053 0.000 0.988 864 V HN 0.631 nan 8.190 nan 0.000 0.478 865 D N 6.575 126.857 120.400 -0.196 0.000 2.380 865 D HA 0.313 4.828 4.640 -0.207 0.000 0.230 865 D C -1.188 174.949 176.300 -0.272 0.000 1.154 865 D CA -2.155 51.735 54.000 -0.183 0.000 0.859 865 D CB 1.732 42.449 40.800 -0.139 0.000 1.045 865 D HN 0.251 nan 8.370 nan 0.000 0.495 866 P HA -0.114 nan 4.420 nan 0.000 0.222 866 P C 1.541 178.809 177.300 -0.054 0.000 1.147 866 P CA 0.622 63.668 63.100 -0.090 0.000 0.790 866 P CB 0.405 32.123 31.700 0.030 0.000 0.780 867 L N 0.341 121.515 121.223 -0.083 0.000 2.291 867 L HA -0.090 4.126 4.340 -0.207 0.000 0.214 867 L C 2.695 179.475 176.870 -0.151 0.000 1.120 867 L CA 1.521 56.315 54.840 -0.077 0.000 0.799 867 L CB -1.015 41.014 42.059 -0.049 0.000 0.925 867 L HN 0.087 nan 8.230 nan 0.000 0.446 868 S N -1.294 114.267 115.700 -0.233 0.000 2.442 868 S HA -0.078 4.267 4.470 -0.207 0.000 0.236 868 S C 0.768 175.157 174.600 -0.353 0.000 1.007 868 S CA 0.674 58.710 58.200 -0.274 0.000 0.965 868 S CB -0.179 62.844 63.200 -0.295 0.000 0.773 868 S HN 0.301 nan 8.310 nan 0.000 0.504 869 E N 0.853 120.761 120.200 -0.485 0.000 2.176 869 E HA 0.321 4.547 4.350 -0.207 0.000 0.267 869 E C 0.086 176.516 176.600 -0.282 0.000 0.893 869 E CA -0.478 55.583 56.400 -0.565 0.000 0.761 869 E CB 1.571 30.486 29.700 -1.308 0.000 1.133 869 E HN 0.253 nan 8.360 nan 0.000 0.409 870 E N 1.692 121.784 120.200 -0.180 0.000 2.216 870 E HA -0.032 4.193 4.350 -0.207 0.000 0.192 870 E C 1.619 178.217 176.600 -0.004 0.000 0.988 870 E CA 0.542 56.899 56.400 -0.071 0.000 0.834 870 E CB 0.172 29.831 29.700 -0.068 0.000 0.772 870 E HN 0.705 nan 8.360 nan 0.000 0.479 871 G N -0.300 108.501 108.800 0.001 0.000 2.534 871 G HA2 -0.171 3.664 3.960 -0.207 0.000 0.217 871 G HA3 -0.171 3.664 3.960 -0.207 0.000 0.217 871 G C 0.708 175.774 174.900 0.276 0.000 1.128 871 G CA -0.047 45.117 45.100 0.107 0.000 0.784 871 G HN 0.194 nan 8.290 nan 0.000 0.542 872 W N 0.686 121.955 121.300 -0.050 0.000 3.256 872 W HA 0.381 4.915 4.660 -0.209 0.000 0.269 872 W C 1.935 178.439 176.519 -0.026 0.000 1.310 872 W CA -0.555 56.767 57.345 -0.040 0.000 1.673 872 W CB 0.217 29.648 29.460 -0.049 0.000 1.115 872 W HN 0.193 nan 8.180 nan 0.000 0.686 873 K N -0.221 120.281 120.400 0.171 0.000 2.361 873 K HA -0.021 4.175 4.320 -0.207 0.000 0.196 873 K C 0.883 177.518 176.600 0.058 0.000 1.039 873 K CA 0.137 56.479 56.287 0.091 0.000 1.001 873 K CB 0.185 32.717 32.500 0.053 0.000 0.795 873 K HN -0.101 nan 8.250 nan 0.000 0.495 874 Q N 1.987 121.821 119.800 0.056 0.000 2.332 874 Q HA 0.039 4.254 4.340 -0.207 0.000 0.263 874 Q C -0.821 175.184 176.000 0.008 0.000 0.979 874 Q CA 0.410 56.227 55.803 0.023 0.000 0.885 874 Q CB 0.746 29.494 28.738 0.017 0.000 1.218 874 Q HN -0.085 nan 8.270 nan 0.000 0.405 875 K N 4.508 124.906 120.400 -0.003 0.000 2.258 875 K HA 0.234 4.429 4.320 -0.207 0.000 0.264 875 K C -2.115 174.468 176.600 -0.029 0.000 1.007 875 K CA -1.532 54.749 56.287 -0.011 0.000 0.941 875 K CB 0.190 32.685 32.500 -0.008 0.000 0.966 875 K HN 0.569 nan 8.250 nan 0.000 0.480 876 P HA -0.051 nan 4.420 nan 0.000 0.269 876 P C -0.870 176.394 177.300 -0.061 0.000 1.215 876 P CA -0.315 62.749 63.100 -0.060 0.000 0.780 876 P CB 0.298 31.972 31.700 -0.044 0.000 0.898 877 N N 1.767 120.410 118.700 -0.095 0.000 2.297 877 N HA -0.084 4.532 4.740 -0.207 0.000 0.232 877 N C 0.864 176.343 175.510 -0.052 0.000 1.311 877 N CA -0.145 52.856 53.050 -0.080 0.000 0.897 877 N CB -0.117 38.305 38.487 -0.108 0.000 1.137 877 N HN 0.143 nan 8.380 nan 0.000 0.449 878 L N 0.804 122.008 121.223 -0.033 0.000 2.131 878 L HA 0.049 4.265 4.340 -0.207 0.000 0.206 878 L C 1.507 178.381 176.870 0.006 0.000 1.087 878 L CA 1.393 56.228 54.840 -0.009 0.000 0.767 878 L CB -1.829 40.227 42.059 -0.004 0.000 0.917 878 L HN 0.681 nan 8.230 nan 0.000 0.441 879 N N -0.540 118.158 118.700 -0.004 0.000 2.104 879 N HA -0.191 4.424 4.740 -0.207 0.000 0.190 879 N C 1.844 177.396 175.510 0.070 0.000 1.024 879 N CA 1.218 54.282 53.050 0.025 0.000 0.853 879 N CB 0.034 38.524 38.487 0.006 0.000 1.008 879 N HN 0.371 nan 8.380 nan 0.000 0.424 880 A N 1.458 124.283 122.820 0.008 0.000 1.865 880 A HA -0.149 4.046 4.320 -0.207 0.000 0.217 880 A C 2.124 179.825 177.584 0.194 0.000 1.191 880 A CA 1.217 53.319 52.037 0.109 0.000 0.623 880 A CB -0.761 18.158 19.000 -0.135 0.000 0.826 880 A HN 0.205 nan 8.150 nan 0.000 0.444 881 I N -1.249 119.370 120.570 0.082 0.000 2.226 881 I HA -0.254 3.792 4.170 -0.207 0.000 0.245 881 I C 2.703 178.855 176.117 0.059 0.000 1.100 881 I CA 1.746 63.083 61.300 0.061 0.000 1.374 881 I CB -0.350 37.666 38.000 0.028 0.000 1.057 881 I HN 0.314 nan 8.210 nan 0.000 0.413 882 R N 0.834 121.369 120.500 0.059 0.000 2.073 882 R HA -0.148 4.068 4.340 -0.207 0.000 0.234 882 R C 2.520 178.852 176.300 0.054 0.000 1.134 882 R CA 1.959 58.089 56.100 0.049 0.000 0.952 882 R CB -0.131 30.199 30.300 0.050 0.000 0.850 882 R HN 0.228 nan 8.270 nan 0.000 0.433 883 S N 0.714 116.473 115.700 0.098 0.000 2.370 883 S HA -0.137 4.208 4.470 -0.207 0.000 0.226 883 S C 1.854 176.435 174.600 -0.032 0.000 1.033 883 S CA 1.259 59.497 58.200 0.063 0.000 1.011 883 S CB -0.225 63.091 63.200 0.194 0.000 0.852 883 S HN 0.258 nan 8.310 nan 0.000 0.457 884 L N 0.961 122.184 121.223 0.000 0.000 2.093 884 L HA -0.084 4.132 4.340 -0.207 0.000 0.208 884 L C 2.668 179.518 176.870 -0.033 0.000 1.085 884 L CA 1.075 55.883 54.840 -0.054 0.000 0.755 884 L CB -0.497 41.555 42.059 -0.012 0.000 0.904 884 L HN 0.187 nan 8.230 nan 0.000 0.435 885 E N 0.569 120.766 120.200 -0.005 0.000 2.097 885 E HA -0.256 3.969 4.350 -0.207 0.000 0.196 885 E C 2.176 178.771 176.600 -0.007 0.000 1.000 885 E CA 1.714 58.113 56.400 -0.003 0.000 0.804 885 E CB -0.194 29.510 29.700 0.007 0.000 0.740 885 E HN 0.416 nan 8.360 nan 0.000 0.454 886 A N -0.337 122.476 122.820 -0.012 0.000 1.930 886 A HA -0.127 4.069 4.320 -0.207 0.000 0.217 886 A C 2.482 180.058 177.584 -0.014 0.000 1.175 886 A CA 1.527 53.554 52.037 -0.015 0.000 0.627 886 A CB -0.579 18.408 19.000 -0.021 0.000 0.815 886 A HN 0.183 nan 8.150 nan 0.000 0.443 887 V N 0.160 120.056 119.914 -0.030 0.000 2.307 887 V HA -0.264 3.732 4.120 -0.207 0.000 0.245 887 V C 2.414 178.548 176.094 0.066 0.000 1.045 887 V CA 2.070 64.375 62.300 0.009 0.000 1.024 887 V CB -0.727 31.040 31.823 -0.093 0.000 0.651 887 V HN 0.571 nan 8.190 nan 0.000 0.449 888 I N -0.359 120.222 120.570 0.018 0.000 2.179 888 I HA -0.254 3.792 4.170 -0.207 0.000 0.242 888 I C 2.738 178.879 176.117 0.040 0.000 1.088 888 I CA 1.803 63.124 61.300 0.035 0.000 1.357 888 I CB -0.507 37.497 38.000 0.006 0.000 1.051 888 I HN 0.194 nan 8.210 nan 0.000 0.409 889 R N 0.856 121.365 120.500 0.014 0.000 2.094 889 R HA -0.198 4.018 4.340 -0.207 0.000 0.239 889 R C 2.358 178.649 176.300 -0.015 0.000 1.137 889 R CA 2.159 58.256 56.100 -0.004 0.000 0.943 889 R CB -0.418 29.876 30.300 -0.010 0.000 0.850 889 R HN 0.173 nan 8.270 nan 0.000 0.433 890 V N 0.307 120.213 119.914 -0.014 0.000 2.295 890 V HA -0.240 3.755 4.120 -0.207 0.000 0.246 890 V C 2.122 178.162 176.094 -0.091 0.000 1.049 890 V CA 1.864 64.125 62.300 -0.065 0.000 1.024 890 V CB -0.620 31.155 31.823 -0.079 0.000 0.648 890 V HN 0.471 nan 8.190 nan 0.000 0.447 891 H N -0.228 118.913 119.070 0.118 0.000 2.548 891 H HA 0.049 4.482 4.556 -0.205 0.000 0.265 891 H C 2.429 177.870 175.328 0.188 0.000 0.969 891 H CA 0.999 57.205 56.048 0.262 0.000 1.155 891 H CB 0.066 29.983 29.762 0.259 0.000 1.394 891 H HN 0.621 nan 8.280 nan 0.000 0.570 892 S N 0.758 116.525 115.700 0.111 0.000 2.420 892 S HA -0.205 4.141 4.470 -0.207 0.000 0.237 892 S C 1.967 176.512 174.600 -0.091 0.000 1.023 892 S CA 1.338 59.556 58.200 0.030 0.000 0.991 892 S CB -0.091 63.102 63.200 -0.012 0.000 0.792 892 S HN 0.375 nan 8.310 nan 0.000 0.488 893 K N -0.187 120.050 120.400 -0.271 0.000 2.288 893 K HA -0.020 4.175 4.320 -0.207 0.000 0.201 893 K C 0.919 177.102 176.600 -0.694 0.000 1.048 893 K CA 1.007 56.951 56.287 -0.571 0.000 0.956 893 K CB -0.071 31.893 32.500 -0.893 0.000 0.746 893 K HN 0.578 nan 8.250 nan 0.000 0.461 894 Y N -2.169 118.032 120.300 -0.166 0.000 2.526 894 Y HA 0.222 4.648 4.550 -0.206 0.000 0.265 894 Y C -0.290 175.204 175.900 -0.676 0.000 1.092 894 Y CA -0.586 57.238 58.100 -0.460 0.000 1.277 894 Y CB 0.456 38.584 38.460 -0.553 0.000 1.228 894 Y HN -0.026 nan 8.280 nan 0.000 0.507 895 W N 0.105 121.445 121.300 0.067 0.000 2.619 895 W HA 0.566 5.106 4.660 -0.200 0.000 0.327 895 W C 1.178 177.695 176.519 -0.002 0.000 1.027 895 W CA -0.926 56.431 57.345 0.020 0.000 1.233 895 W CB 1.366 30.830 29.460 0.006 0.000 1.370 895 W HN 0.008 nan 8.180 nan 0.000 0.453 896 G N 1.055 109.964 108.800 0.182 0.000 2.476 896 G HA2 -0.383 3.452 3.960 -0.207 0.000 0.218 896 G HA3 -0.383 3.452 3.960 -0.207 0.000 0.218 896 G C 1.463 176.427 174.900 0.107 0.000 1.164 896 G CA 1.784 46.948 45.100 0.106 0.000 0.768 896 G HN 0.796 nan 8.290 nan 0.000 0.560 897 C N -0.530 118.850 119.300 0.133 0.000 2.409 897 C HA 0.194 4.530 4.460 -0.207 0.000 0.288 897 C C 2.472 177.500 174.990 0.063 0.000 1.395 897 C CA 0.678 59.742 59.018 0.076 0.000 1.792 897 C CB -0.717 27.052 27.740 0.049 0.000 1.847 897 C HN 0.287 nan 8.230 nan 0.000 0.534 898 M N 0.443 120.109 119.600 0.110 0.000 2.502 898 M HA 0.179 4.535 4.480 -0.207 0.000 0.243 898 M C 0.612 176.948 176.300 0.061 0.000 1.130 898 M CA 0.688 56.042 55.300 0.089 0.000 1.055 898 M CB -0.622 32.077 32.600 0.165 0.000 1.457 898 M HN 0.588 nan 8.290 nan 0.000 0.488 899 Q N 1.964 121.796 119.800 0.052 0.000 2.274 899 Q HA 0.416 4.632 4.340 -0.207 0.000 0.256 899 Q C 0.091 176.097 176.000 0.011 0.000 0.927 899 Q CA -0.487 55.329 55.803 0.022 0.000 0.939 899 Q CB 1.362 30.106 28.738 0.011 0.000 1.201 899 Q HN 0.354 nan 8.270 nan 0.000 0.426 900 R N 0.000 120.501 120.500 0.002 0.000 2.786 900 R HA 0.000 4.216 4.340 -0.207 0.000 0.208 900 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 900 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 900 R HN 0.000 nan 8.270 nan 0.000 0.535