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 1vbr_1_A DATA FIRST_RESID 517 DATA SEQUENCE VSLRELAEKL NIYIGFAAIN NFWSLSDAEK YMEVARREFN ILTPENQMKW DATA SEQUENCE DTIHPERDRY NFTPAEKHVE FAEENDMIVH GHTLVWHNQL PGWITGREWT DATA SEQUENCE KEELLNVLED HIKTVVSHFK GRVKIWDVVN EAVSDSGTYR ESVWYKTIGP DATA SEQUENCE EYIEKAFRWA KEADPDAILI YNDYSIEEIN AKSNFVYNMI KELKEKGVPV DATA SEQUENCE DGIGFQMHID YRGLNYDSFR RNLERFAKLG LQIYITEMDV RIPLSGSEEY DATA SEQUENCE YLKKQAEVCA KIFDICLDNP AVKAIQFWGF TDKYSWVPGF FKGYGKALLF DATA SEQUENCE DENYNPKPCY YAIKEVLEKK IEER 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 517 V HA 0.000 nan 4.120 nan 0.000 0.244 517 V C 0.000 176.097 176.094 0.004 0.000 1.182 517 V CA 0.000 62.303 62.300 0.005 0.000 1.235 517 V CB 0.000 31.828 31.823 0.008 0.000 1.184 518 S N 3.022 118.716 115.700 -0.010 0.000 2.645 518 S HA 0.671 5.008 4.470 -0.222 0.000 0.266 518 S C 1.181 175.754 174.600 -0.045 0.000 1.258 518 S CA -0.660 57.530 58.200 -0.016 0.000 0.990 518 S CB 1.520 64.687 63.200 -0.055 0.000 0.967 518 S HN 0.435 nan 8.310 nan 0.000 0.556 519 L N 0.777 121.961 121.223 -0.066 0.000 2.046 519 L HA -0.129 4.078 4.340 -0.222 0.000 0.208 519 L C 2.992 179.874 176.870 0.019 0.000 1.077 519 L CA 1.804 56.612 54.840 -0.054 0.000 0.747 519 L CB -0.672 41.372 42.059 -0.025 0.000 0.896 519 L HN 0.826 nan 8.230 nan 0.000 0.432 520 R N 0.430 120.935 120.500 0.008 0.000 2.148 520 R HA -0.156 4.051 4.340 -0.222 0.000 0.227 520 R C 1.717 178.026 176.300 0.016 0.000 1.103 520 R CA 1.367 57.497 56.100 0.050 0.000 0.983 520 R CB -0.473 29.856 30.300 0.047 0.000 0.874 520 R HN 0.410 nan 8.270 nan 0.000 0.451 521 E N 1.254 121.449 120.200 -0.008 0.000 2.072 521 E HA -0.092 4.125 4.350 -0.222 0.000 0.191 521 E C 2.100 178.693 176.600 -0.011 0.000 0.985 521 E CA 1.259 57.651 56.400 -0.013 0.000 0.801 521 E CB -0.078 29.611 29.700 -0.018 0.000 0.750 521 E HN 0.344 nan 8.360 nan 0.000 0.452 522 L N 0.540 121.758 121.223 -0.009 0.000 2.093 522 L HA -0.109 4.098 4.340 -0.222 0.000 0.208 522 L C 2.593 179.468 176.870 0.009 0.000 1.085 522 L CA 0.815 55.652 54.840 -0.004 0.000 0.755 522 L CB -0.468 41.583 42.059 -0.013 0.000 0.904 522 L HN 0.129 nan 8.230 nan 0.000 0.435 523 A N 0.277 123.114 122.820 0.028 0.000 1.877 523 A HA -0.243 3.944 4.320 -0.222 0.000 0.216 523 A C 2.163 179.720 177.584 -0.045 0.000 1.186 523 A CA 1.838 53.892 52.037 0.029 0.000 0.620 523 A CB -0.485 18.562 19.000 0.079 0.000 0.822 523 A HN 0.416 nan 8.150 nan 0.000 0.443 524 E N -0.249 119.918 120.200 -0.055 0.000 2.160 524 E HA -0.168 4.048 4.350 -0.222 0.000 0.195 524 E C 1.883 178.443 176.600 -0.066 0.000 0.991 524 E CA 1.385 57.733 56.400 -0.088 0.000 0.810 524 E CB -0.091 29.575 29.700 -0.058 0.000 0.742 524 E HN 0.590 nan 8.360 nan 0.000 0.466 525 K N -0.082 120.295 120.400 -0.039 0.000 2.366 525 K HA 0.010 4.197 4.320 -0.222 0.000 0.198 525 K C 1.301 177.884 176.600 -0.028 0.000 1.044 525 K CA 0.511 56.781 56.287 -0.029 0.000 0.973 525 K CB 0.279 32.768 32.500 -0.017 0.000 0.767 525 K HN 0.142 nan 8.250 nan 0.000 0.475 526 L N 0.653 121.858 121.223 -0.030 0.000 2.728 526 L HA 0.123 4.330 4.340 -0.222 0.000 0.238 526 L C -0.344 176.497 176.870 -0.047 0.000 1.143 526 L CA -0.196 54.630 54.840 -0.024 0.000 0.937 526 L CB 0.039 42.099 42.059 0.001 0.000 1.225 526 L HN 0.187 nan 8.230 nan 0.000 0.507 527 N N 1.375 120.026 118.700 -0.081 0.000 2.747 527 N HA -0.185 4.421 4.740 -0.222 0.000 0.249 527 N C -0.319 175.096 175.510 -0.159 0.000 1.107 527 N CA 1.392 54.370 53.050 -0.119 0.000 0.707 527 N CB -1.489 36.957 38.487 -0.068 0.000 1.054 527 N HN 0.549 nan 8.380 nan 0.000 0.555 528 I N -4.603 115.858 120.570 -0.182 0.000 3.239 528 I HA 0.676 4.712 4.170 -0.222 0.000 0.314 528 I C -0.747 175.227 176.117 -0.240 0.000 1.126 528 I CA -1.146 60.071 61.300 -0.139 0.000 0.973 528 I CB 1.432 39.425 38.000 -0.012 0.000 1.252 528 I HN -0.193 nan 8.210 nan 0.000 0.463 529 Y N 2.058 122.412 120.300 0.089 0.000 2.409 529 Y HA 0.730 5.151 4.550 -0.214 0.000 0.339 529 Y C -0.312 175.701 175.900 0.188 0.000 1.033 529 Y CA -0.721 57.462 58.100 0.138 0.000 1.094 529 Y CB 1.952 40.495 38.460 0.139 0.000 1.210 529 Y HN 0.311 nan 8.280 nan 0.000 0.456 530 I N 2.259 123.074 120.570 0.408 0.000 2.447 530 I HA 0.694 4.730 4.170 -0.222 0.000 0.287 530 I C 0.149 176.593 176.117 0.546 0.000 1.023 530 I CA -0.244 61.335 61.300 0.465 0.000 1.083 530 I CB 1.796 40.094 38.000 0.498 0.000 1.245 530 I HN 0.825 nan 8.210 nan 0.000 0.434 531 G N 5.008 114.046 108.800 0.398 0.000 2.947 531 G HA2 0.777 4.603 3.960 -0.222 0.000 0.293 531 G HA3 0.777 4.603 3.960 -0.222 0.000 0.293 531 G C -1.512 173.315 174.900 -0.123 0.000 1.243 531 G CA -0.386 44.822 45.100 0.180 0.000 0.802 531 G HN 0.483 nan 8.290 nan 0.000 0.560 532 F N -1.891 117.824 119.950 -0.391 0.000 2.789 532 F HA 0.901 5.309 4.527 -0.199 0.000 0.319 532 F C -0.454 175.263 175.800 -0.137 0.000 1.168 532 F CA -1.807 56.030 58.000 -0.271 0.000 0.934 532 F CB 1.292 40.025 39.000 -0.446 0.000 1.375 532 F HN 0.892 nan 8.300 nan 0.000 0.480 533 A N 0.994 123.603 122.820 -0.353 0.000 2.288 533 A HA 0.839 5.025 4.320 -0.222 0.000 0.320 533 A C -0.595 176.705 177.584 -0.473 0.000 1.217 533 A CA -0.328 51.284 52.037 -0.708 0.000 0.840 533 A CB 0.255 18.454 19.000 -1.336 0.000 1.179 533 A HN 1.578 nan 8.150 nan 0.000 0.504 534 A N 3.097 125.627 122.820 -0.483 0.000 2.276 534 A HA 0.544 4.731 4.320 -0.222 0.000 0.300 534 A C 0.297 177.946 177.584 0.108 0.000 1.235 534 A CA -0.383 51.644 52.037 -0.017 0.000 0.867 534 A CB -0.067 18.910 19.000 -0.038 0.000 1.137 534 A HN 1.065 nan 8.150 nan 0.000 0.527 535 I N 2.603 123.235 120.570 0.103 0.000 2.993 535 I HA -0.047 3.990 4.170 -0.222 0.000 0.286 535 I C 0.635 176.760 176.117 0.013 0.000 1.215 535 I CA -0.093 61.176 61.300 -0.053 0.000 1.393 535 I CB 0.358 38.194 38.000 -0.273 0.000 1.371 535 I HN 0.785 nan 8.210 nan 0.000 0.602 536 N N 6.044 124.711 118.700 -0.056 0.000 2.356 536 N HA -0.085 4.521 4.740 -0.222 0.000 0.252 536 N C -0.289 174.965 175.510 -0.427 0.000 1.241 536 N CA 0.159 53.157 53.050 -0.087 0.000 0.861 536 N CB 0.023 38.467 38.487 -0.072 0.000 1.075 536 N HN 0.608 nan 8.380 nan 0.000 0.461 537 N N 1.770 119.963 118.700 -0.845 0.000 2.699 537 N HA -0.232 4.375 4.740 -0.222 0.000 0.256 537 N C 0.510 175.054 175.510 -1.610 0.000 0.993 537 N CA 0.695 52.582 53.050 -1.937 0.000 0.759 537 N CB -1.354 36.481 38.487 -1.086 0.000 0.906 537 N HN 0.568 nan 8.380 nan 0.000 0.541 538 F N -1.347 117.921 119.950 -1.137 0.000 2.333 538 F HA -0.025 4.370 4.527 -0.220 0.000 0.300 538 F C 1.993 177.458 175.800 -0.559 0.000 1.083 538 F CA 0.359 57.859 58.000 -0.833 0.000 1.395 538 F CB -0.934 37.649 39.000 -0.695 0.000 1.056 538 F HN 0.345 nan 8.300 nan 0.000 0.529 539 W N 1.468 122.304 121.300 -0.772 0.000 2.699 539 W HA 0.178 4.700 4.660 -0.229 0.000 0.249 539 W C 1.500 177.887 176.519 -0.220 0.000 1.280 539 W CA 0.579 57.671 57.345 -0.422 0.000 1.345 539 W CB -1.265 27.884 29.460 -0.519 0.000 1.128 539 W HN 0.165 nan 8.180 nan 0.000 0.642 540 S N -0.192 115.164 115.700 -0.573 0.000 2.650 540 S HA 0.315 4.652 4.470 -0.222 0.000 0.240 540 S C 0.327 174.777 174.600 -0.251 0.000 1.007 540 S CA -0.621 57.397 58.200 -0.303 0.000 0.984 540 S CB -0.734 62.272 63.200 -0.324 0.000 0.910 540 S HN 0.192 nan 8.310 nan 0.000 0.509 541 L N 2.571 123.625 121.223 -0.282 0.000 2.467 541 L HA 0.183 4.390 4.340 -0.222 0.000 0.270 541 L C 2.014 178.850 176.870 -0.057 0.000 1.205 541 L CA -0.014 54.707 54.840 -0.198 0.000 0.828 541 L CB 0.428 42.324 42.059 -0.271 0.000 1.101 541 L HN 0.450 nan 8.230 nan 0.000 0.479 542 S N 0.030 115.733 115.700 0.005 0.000 2.400 542 S HA -0.172 4.165 4.470 -0.222 0.000 0.232 542 S C 0.797 175.438 174.600 0.067 0.000 1.025 542 S CA 1.209 59.432 58.200 0.039 0.000 0.993 542 S CB -0.324 62.911 63.200 0.059 0.000 0.808 542 S HN 0.839 nan 8.310 nan 0.000 0.478 543 D N 0.578 121.047 120.400 0.115 0.000 2.772 543 D HA 0.572 5.078 4.640 -0.222 0.000 0.272 543 D C 1.201 177.583 176.300 0.137 0.000 1.314 543 D CA 0.191 54.275 54.000 0.140 0.000 0.835 543 D CB 0.091 41.031 40.800 0.234 0.000 1.080 543 D HN 0.331 nan 8.370 nan 0.000 0.482 544 A N 1.148 124.016 122.820 0.079 0.000 1.903 544 A HA -0.269 3.918 4.320 -0.222 0.000 0.219 544 A C 2.048 179.723 177.584 0.153 0.000 1.191 544 A CA 1.334 53.427 52.037 0.094 0.000 0.638 544 A CB -0.288 18.742 19.000 0.049 0.000 0.823 544 A HN 0.197 nan 8.150 nan 0.000 0.451 545 E N -0.333 119.928 120.200 0.101 0.000 2.058 545 E HA -0.226 3.990 4.350 -0.222 0.000 0.194 545 E C 2.022 178.641 176.600 0.031 0.000 0.997 545 E CA 1.761 58.209 56.400 0.081 0.000 0.801 545 E CB -0.309 29.420 29.700 0.049 0.000 0.746 545 E HN 0.616 nan 8.360 nan 0.000 0.450 546 K N 0.457 120.835 120.400 -0.038 0.000 2.057 546 K HA -0.158 4.029 4.320 -0.222 0.000 0.206 546 K C 2.129 178.556 176.600 -0.289 0.000 1.050 546 K CA 0.978 57.123 56.287 -0.237 0.000 0.935 546 K CB -0.742 31.525 32.500 -0.388 0.000 0.715 546 K HN 0.107 nan 8.250 nan 0.000 0.439 547 Y N 0.688 120.877 120.300 -0.185 0.000 2.097 547 Y HA -0.218 4.195 4.550 -0.228 0.000 0.282 547 Y C 1.921 177.859 175.900 0.064 0.000 1.152 547 Y CA 2.419 60.567 58.100 0.080 0.000 1.136 547 Y CB -0.161 38.420 38.460 0.203 0.000 0.975 547 Y HN 0.027 nan 8.280 nan 0.000 0.498 548 M N -0.417 119.349 119.600 0.278 0.000 2.159 548 M HA -0.192 4.155 4.480 -0.222 0.000 0.263 548 M C 2.121 178.500 176.300 0.131 0.000 1.063 548 M CA 2.046 57.476 55.300 0.217 0.000 1.110 548 M CB -0.379 32.428 32.600 0.345 0.000 1.374 548 M HN 0.253 nan 8.290 nan 0.000 0.411 549 E N 0.682 120.888 120.200 0.010 0.000 2.051 549 E HA -0.120 4.096 4.350 -0.222 0.000 0.192 549 E C 1.758 178.229 176.600 -0.216 0.000 0.991 549 E CA 1.476 57.832 56.400 -0.075 0.000 0.799 549 E CB -0.343 29.297 29.700 -0.099 0.000 0.748 549 E HN 0.251 nan 8.360 nan 0.000 0.449 550 V N 1.100 120.809 119.914 -0.342 0.000 2.343 550 V HA -0.270 3.717 4.120 -0.222 0.000 0.247 550 V C 2.425 178.075 176.094 -0.741 0.000 1.051 550 V CA 1.873 63.848 62.300 -0.541 0.000 1.036 550 V CB -1.101 30.381 31.823 -0.568 0.000 0.654 550 V HN 0.466 nan 8.190 nan 0.000 0.451 551 A N 1.533 123.884 122.820 -0.781 0.000 1.865 551 A HA -0.271 3.916 4.320 -0.222 0.000 0.217 551 A C 2.354 179.741 177.584 -0.328 0.000 1.191 551 A CA 2.293 53.827 52.037 -0.838 0.000 0.623 551 A CB -0.592 17.942 19.000 -0.778 0.000 0.826 551 A HN 0.703 nan 8.150 nan 0.000 0.444 552 R N -0.605 119.845 120.500 -0.084 0.000 2.148 552 R HA -0.055 4.152 4.340 -0.222 0.000 0.227 552 R C 2.218 178.426 176.300 -0.153 0.000 1.103 552 R CA 1.480 57.539 56.100 -0.068 0.000 0.983 552 R CB -0.432 29.835 30.300 -0.054 0.000 0.874 552 R HN 0.501 nan 8.270 nan 0.000 0.451 553 R N 0.527 120.887 120.500 -0.233 0.000 2.090 553 R HA -0.052 4.155 4.340 -0.222 0.000 0.228 553 R C 1.187 177.312 176.300 -0.291 0.000 1.110 553 R CA 1.424 57.388 56.100 -0.226 0.000 0.973 553 R CB 0.217 30.381 30.300 -0.228 0.000 0.869 553 R HN 0.300 nan 8.270 nan 0.000 0.440 554 E N -0.807 119.067 120.200 -0.544 0.000 2.389 554 E HA 0.081 4.298 4.350 -0.222 0.000 0.199 554 E C -0.152 176.018 176.600 -0.716 0.000 0.978 554 E CA 0.375 56.326 56.400 -0.748 0.000 0.912 554 E CB 0.432 29.404 29.700 -1.215 0.000 0.907 554 E HN 0.164 nan 8.360 nan 0.000 0.494 555 F N 0.942 120.868 119.950 -0.039 0.000 2.579 555 F HA 0.325 4.734 4.527 -0.196 0.000 0.324 555 F C 1.067 176.955 175.800 0.146 0.000 1.058 555 F CA -1.029 57.032 58.000 0.102 0.000 0.944 555 F CB 1.190 40.304 39.000 0.190 0.000 1.245 555 F HN -0.162 nan 8.300 nan 0.000 0.477 556 N N 0.841 119.798 118.700 0.427 0.000 2.241 556 N HA 0.348 4.955 4.740 -0.222 0.000 0.238 556 N C -0.905 174.823 175.510 0.363 0.000 1.244 556 N CA -0.063 53.190 53.050 0.338 0.000 0.880 556 N CB 1.461 40.121 38.487 0.289 0.000 1.179 556 N HN 0.585 nan 8.380 nan 0.000 0.513 557 I N 0.617 121.389 120.570 0.338 0.000 2.680 557 I HA 0.418 4.455 4.170 -0.222 0.000 0.291 557 I C -2.121 174.055 176.117 0.098 0.000 1.244 557 I CA -0.948 60.453 61.300 0.168 0.000 1.042 557 I CB 2.463 40.539 38.000 0.126 0.000 1.277 557 I HN 0.081 nan 8.210 nan 0.000 0.423 558 L N 6.678 127.878 121.223 -0.039 0.000 2.386 558 L HA 0.676 4.882 4.340 -0.222 0.000 0.271 558 L C -1.233 175.466 176.870 -0.286 0.000 0.993 558 L CA -0.057 54.612 54.840 -0.285 0.000 0.819 558 L CB 2.231 44.206 42.059 -0.140 0.000 1.294 558 L HN 0.596 nan 8.230 nan 0.000 0.414 559 T N 4.929 119.217 114.554 -0.442 0.000 2.786 559 T HA 0.435 4.651 4.350 -0.222 0.000 0.283 559 T C -2.666 171.772 174.700 -0.437 0.000 0.992 559 T CA -1.157 60.697 62.100 -0.411 0.000 0.954 559 T CB 1.626 70.214 68.868 -0.466 0.000 0.934 559 T HN 0.366 nan 8.240 nan 0.000 0.440 560 P HA 0.158 nan 4.420 nan 0.000 0.271 560 P C 0.798 177.894 177.300 -0.339 0.000 1.233 560 P CA -0.080 62.752 63.100 -0.445 0.000 0.764 560 P CB 0.719 32.038 31.700 -0.635 0.000 0.825 561 E N 3.349 123.328 120.200 -0.368 0.000 2.085 561 E HA -0.260 3.957 4.350 -0.222 0.000 0.194 561 E C 0.320 176.895 176.600 -0.042 0.000 0.994 561 E CA 1.899 58.039 56.400 -0.435 0.000 0.801 561 E CB 0.105 29.509 29.700 -0.494 0.000 0.743 561 E HN 0.469 nan 8.360 nan 0.000 0.453 562 N N -1.880 116.824 118.700 0.006 0.000 2.113 562 N HA 0.043 4.649 4.740 -0.222 0.000 0.236 562 N C 0.600 176.182 175.510 0.120 0.000 1.263 562 N CA -0.144 52.980 53.050 0.125 0.000 0.831 562 N CB 0.378 38.944 38.487 0.132 0.000 1.259 562 N HN -0.049 nan 8.380 nan 0.000 0.469 563 Q N 0.236 120.065 119.800 0.048 0.000 2.557 563 Q HA 0.112 4.319 4.340 -0.222 0.000 0.217 563 Q C 0.790 176.860 176.000 0.117 0.000 0.978 563 Q CA 0.746 56.608 55.803 0.100 0.000 0.950 563 Q CB -0.077 28.770 28.738 0.182 0.000 0.991 563 Q HN 0.468 nan 8.270 nan 0.000 0.533 564 M N -0.487 119.178 119.600 0.107 0.000 2.313 564 M HA 0.126 4.473 4.480 -0.222 0.000 0.273 564 M C -0.242 176.218 176.300 0.266 0.000 1.049 564 M CA 0.068 55.483 55.300 0.192 0.000 1.004 564 M CB 0.814 33.488 32.600 0.124 0.000 1.461 564 M HN -0.071 nan 8.290 nan 0.000 0.514 565 K N -0.588 119.966 120.400 0.257 0.000 2.168 565 K HA 0.035 4.221 4.320 -0.222 0.000 0.258 565 K C 0.154 176.988 176.600 0.390 0.000 1.010 565 K CA -0.442 56.044 56.287 0.331 0.000 0.929 565 K CB 0.833 33.534 32.500 0.334 0.000 0.998 565 K HN 0.060 nan 8.250 nan 0.000 0.479 566 W N 2.006 123.449 121.300 0.238 0.000 2.290 566 W HA -0.312 4.208 4.660 -0.233 0.000 0.328 566 W C 1.966 178.596 176.519 0.186 0.000 1.272 566 W CA 2.323 59.789 57.345 0.202 0.000 1.262 566 W CB -0.657 28.802 29.460 -0.002 0.000 1.151 566 W HN 0.808 nan 8.180 nan 0.000 0.473 567 D N -2.038 118.594 120.400 0.386 0.000 2.190 567 D HA -0.167 4.340 4.640 -0.222 0.000 0.200 567 D C 1.655 178.093 176.300 0.231 0.000 0.992 567 D CA 2.288 56.442 54.000 0.257 0.000 0.854 567 D CB -1.366 39.533 40.800 0.166 0.000 0.936 567 D HN 0.165 nan 8.370 nan 0.000 0.462 568 T N 0.119 114.812 114.554 0.232 0.000 2.866 568 T HA 0.157 4.373 4.350 -0.222 0.000 0.250 568 T C 1.958 176.760 174.700 0.170 0.000 1.033 568 T CA 0.210 62.423 62.100 0.188 0.000 1.145 568 T CB -0.114 68.867 68.868 0.188 0.000 0.866 568 T HN 0.127 nan 8.240 nan 0.000 0.434 569 I N -0.068 120.621 120.570 0.199 0.000 2.761 569 I HA 0.012 4.049 4.170 -0.222 0.000 0.261 569 I C 0.775 176.932 176.117 0.067 0.000 1.198 569 I CA 1.040 62.415 61.300 0.125 0.000 1.482 569 I CB 0.260 38.390 38.000 0.216 0.000 1.100 569 I HN 0.322 nan 8.210 nan 0.000 0.445 570 H N 1.298 120.395 119.070 0.044 0.000 2.439 570 H HA 0.249 4.670 4.556 -0.224 0.000 0.228 570 H C -1.997 173.462 175.328 0.219 0.000 1.423 570 H CA -1.586 54.414 56.048 -0.080 0.000 1.386 570 H CB 0.866 30.622 29.762 -0.010 0.000 1.641 570 H HN 0.061 nan 8.280 nan 0.000 0.508 571 P HA -0.118 nan 4.420 nan 0.000 0.220 571 P C -0.244 177.203 177.300 0.244 0.000 1.148 571 P CA 1.015 64.264 63.100 0.248 0.000 0.803 571 P CB 0.886 32.658 31.700 0.121 0.000 0.782 572 E N -1.729 118.435 120.200 -0.060 0.000 2.393 572 E HA 0.291 4.508 4.350 -0.222 0.000 0.273 572 E C 0.622 176.492 176.600 -1.216 0.000 0.918 572 E CA -0.891 55.164 56.400 -0.574 0.000 0.773 572 E CB 1.855 31.376 29.700 -0.298 0.000 1.275 572 E HN -0.246 nan 8.360 nan 0.000 0.451 573 R N 0.933 120.274 120.500 -1.932 0.000 2.119 573 R HA -0.185 4.022 4.340 -0.222 0.000 0.246 573 R C 0.340 176.284 176.300 -0.594 0.000 1.146 573 R CA 2.113 57.133 56.100 -1.799 0.000 0.962 573 R CB 0.116 29.828 30.300 -0.981 0.000 0.863 573 R HN 0.443 nan 8.270 nan 0.000 0.442 574 D N -0.707 119.463 120.400 -0.382 0.000 2.463 574 D HA 0.082 4.589 4.640 -0.222 0.000 0.224 574 D C -0.369 175.851 176.300 -0.132 0.000 1.174 574 D CA 0.057 53.963 54.000 -0.157 0.000 0.829 574 D CB 0.429 41.167 40.800 -0.103 0.000 0.993 574 D HN 0.150 nan 8.370 nan 0.000 0.497 575 R N 0.332 120.695 120.500 -0.228 0.000 2.628 575 R HA 0.400 4.607 4.340 -0.222 0.000 0.288 575 R C -1.659 174.445 176.300 -0.328 0.000 0.980 575 R CA -0.501 55.497 56.100 -0.171 0.000 0.891 575 R CB 1.415 31.641 30.300 -0.122 0.000 1.188 575 R HN -0.203 nan 8.270 nan 0.000 0.450 576 Y N 1.564 121.718 120.300 -0.243 0.000 2.446 576 Y HA 0.331 4.746 4.550 -0.225 0.000 0.345 576 Y C -0.108 175.486 175.900 -0.509 0.000 0.984 576 Y CA -0.682 57.124 58.100 -0.491 0.000 1.058 576 Y CB 2.326 40.285 38.460 -0.835 0.000 1.220 576 Y HN 0.538 nan 8.280 nan 0.000 0.455 577 N N 2.936 121.411 118.700 -0.375 0.000 2.623 577 N HA 0.232 4.839 4.740 -0.222 0.000 0.256 577 N C -0.915 174.456 175.510 -0.232 0.000 1.045 577 N CA -0.276 52.640 53.050 -0.224 0.000 0.863 577 N CB 0.416 38.875 38.487 -0.046 0.000 1.182 577 N HN 0.539 nan 8.380 nan 0.000 0.523 578 F N 1.125 121.080 119.950 0.008 0.000 2.765 578 F HA 0.141 4.532 4.527 -0.227 0.000 0.302 578 F C 2.261 178.145 175.800 0.140 0.000 1.111 578 F CA 0.019 58.039 58.000 0.032 0.000 1.359 578 F CB 0.026 38.824 39.000 -0.337 0.000 1.097 578 F HN 0.390 nan 8.300 nan 0.000 0.577 579 T N 2.175 116.866 114.554 0.229 0.000 2.597 579 T HA -0.188 4.029 4.350 -0.222 0.000 0.267 579 T C -0.111 174.689 174.700 0.167 0.000 1.053 579 T CA 1.961 64.162 62.100 0.168 0.000 1.165 579 T CB -1.491 67.443 68.868 0.109 0.000 0.863 579 T HN 0.187 nan 8.240 nan 0.000 0.427 580 P HA -0.018 nan 4.420 nan 0.000 0.216 580 P C 1.548 179.096 177.300 0.412 0.000 1.153 580 P CA 1.592 64.894 63.100 0.337 0.000 0.848 580 P CB -0.253 31.701 31.700 0.424 0.000 0.787 581 A N 0.709 123.771 122.820 0.404 0.000 1.940 581 A HA -0.193 3.993 4.320 -0.222 0.000 0.219 581 A C 2.285 180.096 177.584 0.378 0.000 1.176 581 A CA 1.534 53.795 52.037 0.373 0.000 0.631 581 A CB -1.150 18.087 19.000 0.394 0.000 0.814 581 A HN 0.091 nan 8.150 nan 0.000 0.446 582 E N 0.154 120.608 120.200 0.424 0.000 2.153 582 E HA -0.176 4.040 4.350 -0.222 0.000 0.194 582 E C 1.898 178.586 176.600 0.146 0.000 0.988 582 E CA 1.259 57.872 56.400 0.354 0.000 0.811 582 E CB -0.242 29.630 29.700 0.286 0.000 0.746 582 E HN 0.678 nan 8.360 nan 0.000 0.466 583 K N -0.291 120.088 120.400 -0.035 0.000 2.148 583 K HA -0.090 4.097 4.320 -0.222 0.000 0.204 583 K C 2.108 178.678 176.600 -0.050 0.000 1.050 583 K CA 0.752 56.839 56.287 -0.334 0.000 0.942 583 K CB -0.094 31.677 32.500 -1.216 0.000 0.724 583 K HN 0.279 nan 8.250 nan 0.000 0.446 584 H N -0.094 119.067 119.070 0.151 0.000 2.326 584 H HA -0.061 4.366 4.556 -0.215 0.000 0.301 584 H C 2.238 177.735 175.328 0.282 0.000 1.081 584 H CA 1.359 57.642 56.048 0.391 0.000 1.334 584 H CB 0.085 30.019 29.762 0.286 0.000 1.385 584 H HN -0.052 nan 8.280 nan 0.000 0.504 585 V N 1.157 121.235 119.914 0.273 0.000 2.343 585 V HA -0.221 3.765 4.120 -0.222 0.000 0.247 585 V C 2.454 178.647 176.094 0.165 0.000 1.051 585 V CA 1.945 64.341 62.300 0.159 0.000 1.036 585 V CB -0.431 31.473 31.823 0.134 0.000 0.654 585 V HN 0.442 nan 8.190 nan 0.000 0.451 586 E N -0.210 120.091 120.200 0.167 0.000 2.077 586 E HA -0.271 3.946 4.350 -0.222 0.000 0.193 586 E C 2.116 178.815 176.600 0.166 0.000 0.989 586 E CA 1.640 58.114 56.400 0.122 0.000 0.800 586 E CB -0.234 29.506 29.700 0.067 0.000 0.746 586 E HN 0.557 nan 8.360 nan 0.000 0.452 587 F N 1.160 121.196 119.950 0.143 0.000 2.134 587 F HA -0.122 4.268 4.527 -0.228 0.000 0.299 587 F C 2.040 177.939 175.800 0.164 0.000 1.097 587 F CA 1.654 59.780 58.000 0.210 0.000 1.264 587 F CB -0.558 38.701 39.000 0.432 0.000 1.001 587 F HN 0.106 nan 8.300 nan 0.000 0.479 588 A N 0.376 123.314 122.820 0.196 0.000 1.858 588 A HA -0.225 3.962 4.320 -0.222 0.000 0.216 588 A C 2.116 179.679 177.584 -0.035 0.000 1.190 588 A CA 1.973 54.047 52.037 0.062 0.000 0.617 588 A CB -1.040 18.039 19.000 0.132 0.000 0.827 588 A HN 0.568 nan 8.150 nan 0.000 0.443 589 E N -0.734 119.469 120.200 0.005 0.000 2.118 589 E HA -0.228 3.989 4.350 -0.222 0.000 0.195 589 E C 2.016 178.590 176.600 -0.043 0.000 0.992 589 E CA 1.261 57.657 56.400 -0.008 0.000 0.804 589 E CB -0.160 29.549 29.700 0.015 0.000 0.741 589 E HN 0.818 nan 8.360 nan 0.000 0.458 590 E N 0.596 120.752 120.200 -0.073 0.000 2.274 590 E HA -0.102 4.115 4.350 -0.222 0.000 0.194 590 E C 0.858 177.368 176.600 -0.149 0.000 0.996 590 E CA 0.557 56.902 56.400 -0.092 0.000 0.840 590 E CB 0.244 29.899 29.700 -0.075 0.000 0.772 590 E HN 0.131 nan 8.360 nan 0.000 0.491 591 N N 1.290 119.847 118.700 -0.239 0.000 2.275 591 N HA -0.017 4.590 4.740 -0.222 0.000 0.236 591 N C -0.716 174.724 175.510 -0.116 0.000 1.154 591 N CA 0.177 53.081 53.050 -0.244 0.000 0.866 591 N CB 0.757 38.944 38.487 -0.499 0.000 1.093 591 N HN 0.083 nan 8.380 nan 0.000 0.515 592 D N 0.947 121.310 120.400 -0.063 0.000 2.708 592 D HA -0.187 4.320 4.640 -0.222 0.000 0.236 592 D C -0.660 175.668 176.300 0.046 0.000 1.146 592 D CA 0.917 54.916 54.000 -0.002 0.000 0.662 592 D CB -1.032 39.770 40.800 0.004 0.000 1.059 592 D HN 0.349 nan 8.370 nan 0.000 0.428 593 M N 0.528 120.152 119.600 0.041 0.000 2.528 593 M HA 0.472 4.819 4.480 -0.222 0.000 0.321 593 M C 0.814 177.148 176.300 0.057 0.000 1.153 593 M CA -1.207 54.152 55.300 0.099 0.000 0.951 593 M CB 1.949 34.626 32.600 0.129 0.000 1.705 593 M HN 0.116 nan 8.290 nan 0.000 0.451 594 I N -0.320 120.268 120.570 0.030 0.000 2.713 594 I HA 0.638 4.675 4.170 -0.222 0.000 0.300 594 I C -0.682 175.374 176.117 -0.101 0.000 1.009 594 I CA -0.980 60.273 61.300 -0.079 0.000 1.305 594 I CB 1.026 38.882 38.000 -0.240 0.000 1.430 594 I HN 0.297 nan 8.210 nan 0.000 0.546 595 V N 3.276 123.104 119.914 -0.144 0.000 2.435 595 V HA 0.273 4.260 4.120 -0.222 0.000 0.290 595 V C -0.376 175.566 176.094 -0.253 0.000 1.030 595 V CA -0.436 61.756 62.300 -0.180 0.000 0.881 595 V CB 1.070 32.770 31.823 -0.205 0.000 0.983 595 V HN 0.778 nan 8.190 nan 0.000 0.445 596 H N 3.204 122.052 119.070 -0.370 0.000 2.623 596 H HA 0.567 4.995 4.556 -0.214 0.000 0.299 596 H C 0.446 175.468 175.328 -0.509 0.000 1.052 596 H CA -0.627 55.171 56.048 -0.417 0.000 1.231 596 H CB 1.012 30.595 29.762 -0.298 0.000 1.389 596 H HN 0.853 nan 8.280 nan 0.000 0.469 597 G N 3.489 111.923 108.800 -0.609 0.000 2.442 597 G HA2 0.133 3.960 3.960 -0.222 0.000 0.249 597 G HA3 0.133 3.960 3.960 -0.222 0.000 0.249 597 G C -1.038 173.715 174.900 -0.245 0.000 1.263 597 G CA -0.104 44.354 45.100 -1.069 0.000 0.846 597 G HN 0.837 nan 8.290 nan 0.000 0.555 598 H N 0.242 119.217 119.070 -0.158 0.000 3.128 598 H HA 0.495 4.931 4.556 -0.200 0.000 0.336 598 H C -1.693 173.705 175.328 0.117 0.000 1.026 598 H CA -0.324 55.719 56.048 -0.008 0.000 1.376 598 H CB 2.110 31.747 29.762 -0.209 0.000 1.882 598 H HN 0.655 nan 8.280 nan 0.000 0.479 599 T N 4.694 119.169 114.554 -0.131 0.000 2.916 599 T HA 0.328 4.545 4.350 -0.222 0.000 0.305 599 T C 1.038 175.822 174.700 0.141 0.000 1.119 599 T CA -0.627 61.401 62.100 -0.121 0.000 1.008 599 T CB 1.350 69.854 68.868 -0.606 0.000 1.129 599 T HN 0.563 nan 8.240 nan 0.000 0.480 600 L N 2.641 123.938 121.223 0.123 0.000 2.131 600 L HA 0.285 4.492 4.340 -0.222 0.000 0.206 600 L C 0.196 177.236 176.870 0.284 0.000 1.087 600 L CA 0.552 55.466 54.840 0.124 0.000 0.767 600 L CB 0.115 42.100 42.059 -0.124 0.000 0.917 600 L HN 0.372 nan 8.230 nan 0.000 0.441 601 V N -1.230 118.773 119.914 0.149 0.000 2.524 601 V HA 0.375 4.362 4.120 -0.222 0.000 0.297 601 V C -1.338 174.894 176.094 0.229 0.000 1.035 601 V CA -0.617 61.709 62.300 0.044 0.000 0.867 601 V CB 1.959 33.684 31.823 -0.163 0.000 1.004 601 V HN 0.196 nan 8.190 nan 0.000 0.426 602 W N 4.755 126.099 121.300 0.073 0.000 3.074 602 W HA 0.540 5.120 4.660 -0.134 0.000 0.332 602 W C 0.781 177.452 176.519 0.253 0.000 1.253 602 W CA -0.801 56.632 57.345 0.146 0.000 1.180 602 W CB 1.506 30.971 29.460 0.008 0.000 1.445 602 W HN 0.736 nan 8.180 nan 0.000 0.573 603 H N 0.153 119.143 119.070 -0.135 0.000 2.563 603 H HA 0.318 4.740 4.556 -0.224 0.000 0.264 603 H C -0.389 174.581 175.328 -0.596 0.000 0.957 603 H CA 0.301 56.177 56.048 -0.287 0.000 1.173 603 H CB 0.077 29.734 29.762 -0.175 0.000 1.420 603 H HN 0.131 nan 8.280 nan 0.000 0.551 604 N N 1.284 119.042 118.700 -1.570 0.000 2.459 604 N HA 0.089 4.696 4.740 -0.222 0.000 0.288 604 N C -0.022 175.048 175.510 -0.734 0.000 1.186 604 N CA -0.425 51.853 53.050 -1.287 0.000 0.917 604 N CB 1.342 38.719 38.487 -1.849 0.000 1.219 604 N HN 0.152 nan 8.380 nan 0.000 0.525 605 Q N -0.316 119.249 119.800 -0.392 0.000 2.453 605 Q HA -0.190 4.017 4.340 -0.222 0.000 0.294 605 Q C -0.949 175.009 176.000 -0.070 0.000 1.295 605 Q CA 0.511 56.252 55.803 -0.104 0.000 0.853 605 Q CB -1.326 27.480 28.738 0.113 0.000 1.193 605 Q HN 0.434 nan 8.270 nan 0.000 0.461 606 L N 1.133 122.227 121.223 -0.215 0.000 2.325 606 L HA 0.540 4.747 4.340 -0.222 0.000 0.279 606 L C -1.403 175.318 176.870 -0.248 0.000 1.054 606 L CA -2.046 52.609 54.840 -0.308 0.000 0.804 606 L CB 0.581 42.326 42.059 -0.524 0.000 1.200 606 L HN 0.004 nan 8.230 nan 0.000 0.436 607 P HA 0.051 nan 4.420 nan 0.000 0.274 607 P C 0.541 177.682 177.300 -0.265 0.000 1.246 607 P CA -0.321 62.664 63.100 -0.192 0.000 0.795 607 P CB 0.924 32.550 31.700 -0.124 0.000 1.006 608 G N 1.170 109.927 108.800 -0.072 0.000 2.450 608 G HA2 -0.225 3.602 3.960 -0.222 0.000 0.220 608 G HA3 -0.225 3.602 3.960 -0.222 0.000 0.220 608 G C 1.266 176.173 174.900 0.013 0.000 1.130 608 G CA 0.138 45.217 45.100 -0.035 0.000 0.760 608 G HN 0.770 nan 8.290 nan 0.000 0.557 609 W N 0.009 121.310 121.300 0.000 0.000 2.611 609 W HA 0.144 4.671 4.660 -0.221 0.000 0.251 609 W C 1.268 177.869 176.519 0.137 0.000 1.265 609 W CA 0.010 57.376 57.345 0.036 0.000 1.295 609 W CB -0.573 28.910 29.460 0.039 0.000 1.129 609 W HN 0.097 nan 8.180 nan 0.000 0.630 610 I N 1.953 122.291 120.570 -0.387 0.000 2.685 610 I HA -0.141 3.896 4.170 -0.222 0.000 0.251 610 I C 2.763 178.826 176.117 -0.089 0.000 1.102 610 I CA 2.235 63.325 61.300 -0.350 0.000 1.442 610 I CB -1.286 36.129 38.000 -0.975 0.000 1.194 610 I HN -0.026 nan 8.210 nan 0.000 0.448 611 T N -1.634 112.779 114.554 -0.235 0.000 3.055 611 T HA 0.027 4.243 4.350 -0.222 0.000 0.265 611 T C 1.673 176.307 174.700 -0.110 0.000 1.111 611 T CA 0.912 62.901 62.100 -0.185 0.000 1.118 611 T CB -0.577 68.159 68.868 -0.220 0.000 0.909 611 T HN 0.301 nan 8.240 nan 0.000 0.501 612 G N 1.647 110.398 108.800 -0.082 0.000 3.088 612 G HA2 0.369 4.196 3.960 -0.222 0.000 0.212 612 G HA3 0.369 4.196 3.960 -0.222 0.000 0.212 612 G C 0.390 175.222 174.900 -0.113 0.000 1.173 612 G CA -0.553 44.502 45.100 -0.076 0.000 0.779 612 G HN 0.787 nan 8.290 nan 0.000 0.540 613 R N -1.174 119.222 120.500 -0.174 0.000 2.799 613 R HA 0.643 4.850 4.340 -0.222 0.000 0.270 613 R C -1.040 175.007 176.300 -0.422 0.000 1.010 613 R CA -1.016 54.892 56.100 -0.320 0.000 0.916 613 R CB 1.063 31.088 30.300 -0.459 0.000 1.228 613 R HN -0.011 nan 8.270 nan 0.000 0.469 614 E N 0.930 120.895 120.200 -0.392 0.000 2.283 614 E HA 0.283 4.500 4.350 -0.222 0.000 0.278 614 E C -1.240 175.113 176.600 -0.413 0.000 1.027 614 E CA -0.580 55.651 56.400 -0.281 0.000 0.843 614 E CB 0.701 30.305 29.700 -0.160 0.000 1.062 614 E HN 0.462 nan 8.360 nan 0.000 0.401 615 W N 1.638 122.890 121.300 -0.081 0.000 2.799 615 W HA 0.360 4.889 4.660 -0.218 0.000 0.349 615 W C -0.239 176.255 176.519 -0.042 0.000 1.100 615 W CA -0.649 56.661 57.345 -0.059 0.000 1.174 615 W CB 1.824 31.229 29.460 -0.090 0.000 1.427 615 W HN 0.447 nan 8.180 nan 0.000 0.547 616 T N -2.111 112.612 114.554 0.282 0.000 2.940 616 T HA 0.327 4.544 4.350 -0.222 0.000 0.288 616 T C 0.857 175.656 174.700 0.166 0.000 1.033 616 T CA -0.897 61.300 62.100 0.161 0.000 1.033 616 T CB 2.163 71.102 68.868 0.117 0.000 1.079 616 T HN 0.571 nan 8.240 nan 0.000 0.496 617 K N 0.634 121.098 120.400 0.106 0.000 2.015 617 K HA -0.276 3.911 4.320 -0.222 0.000 0.216 617 K C 2.106 178.782 176.600 0.126 0.000 1.052 617 K CA 2.281 58.626 56.287 0.097 0.000 0.937 617 K CB -0.303 32.238 32.500 0.068 0.000 0.719 617 K HN 0.856 nan 8.250 nan 0.000 0.446 618 E N 0.209 120.484 120.200 0.125 0.000 2.085 618 E HA -0.245 3.972 4.350 -0.222 0.000 0.194 618 E C 1.752 178.447 176.600 0.159 0.000 0.994 618 E CA 1.687 58.168 56.400 0.134 0.000 0.801 618 E CB 0.055 29.822 29.700 0.112 0.000 0.743 618 E HN 0.432 nan 8.360 nan 0.000 0.453 619 E N -0.019 120.302 120.200 0.201 0.000 2.072 619 E HA -0.178 4.038 4.350 -0.222 0.000 0.191 619 E C 2.063 178.782 176.600 0.199 0.000 0.985 619 E CA 0.852 57.424 56.400 0.286 0.000 0.801 619 E CB -0.042 29.936 29.700 0.462 0.000 0.750 619 E HN 0.198 nan 8.360 nan 0.000 0.452 620 L N 0.738 122.019 121.223 0.096 0.000 2.217 620 L HA -0.072 4.135 4.340 -0.222 0.000 0.211 620 L C 1.885 178.798 176.870 0.071 0.000 1.107 620 L CA 1.209 55.949 54.840 -0.167 0.000 0.783 620 L CB -0.096 41.824 42.059 -0.232 0.000 0.919 620 L HN 0.133 nan 8.230 nan 0.000 0.442 621 L N -0.868 120.453 121.223 0.162 0.000 2.056 621 L HA -0.203 4.004 4.340 -0.222 0.000 0.207 621 L C 2.064 179.023 176.870 0.147 0.000 1.078 621 L CA 1.197 56.200 54.840 0.271 0.000 0.749 621 L CB -0.505 41.742 42.059 0.313 0.000 0.901 621 L HN 0.330 nan 8.230 nan 0.000 0.433 622 N N -0.764 117.992 118.700 0.093 0.000 2.188 622 N HA -0.145 4.462 4.740 -0.222 0.000 0.184 622 N C 1.764 177.299 175.510 0.042 0.000 1.018 622 N CA 0.928 53.989 53.050 0.020 0.000 0.858 622 N CB -0.281 38.251 38.487 0.076 0.000 0.989 622 N HN 0.022 nan 8.380 nan 0.000 0.426 623 V N 0.621 120.606 119.914 0.119 0.000 2.307 623 V HA -0.144 3.843 4.120 -0.222 0.000 0.245 623 V C 2.171 178.461 176.094 0.328 0.000 1.045 623 V CA 1.069 63.512 62.300 0.238 0.000 1.024 623 V CB -0.523 31.360 31.823 0.100 0.000 0.651 623 V HN 0.251 nan 8.190 nan 0.000 0.449 624 L N 0.298 121.685 121.223 0.274 0.000 2.017 624 L HA -0.177 4.030 4.340 -0.222 0.000 0.208 624 L C 2.422 179.354 176.870 0.104 0.000 1.073 624 L CA 2.272 57.289 54.840 0.295 0.000 0.745 624 L CB -0.779 41.449 42.059 0.282 0.000 0.894 624 L HN 0.443 nan 8.230 nan 0.000 0.432 625 E N -0.849 119.147 120.200 -0.341 0.000 2.051 625 E HA -0.303 3.913 4.350 -0.222 0.000 0.192 625 E C 1.861 178.226 176.600 -0.391 0.000 0.991 625 E CA 1.524 57.359 56.400 -0.942 0.000 0.799 625 E CB -0.121 28.613 29.700 -1.610 0.000 0.748 625 E HN 0.679 nan 8.360 nan 0.000 0.449 626 D N -0.756 119.549 120.400 -0.159 0.000 2.097 626 D HA -0.228 4.279 4.640 -0.222 0.000 0.195 626 D C 1.966 178.290 176.300 0.041 0.000 0.989 626 D CA 1.745 55.727 54.000 -0.029 0.000 0.827 626 D CB -0.185 40.679 40.800 0.107 0.000 0.966 626 D HN 0.261 nan 8.370 nan 0.000 0.456 627 H N -0.265 118.853 119.070 0.081 0.000 2.267 627 H HA -0.053 4.367 4.556 -0.227 0.000 0.297 627 H C 2.137 177.392 175.328 -0.123 0.000 1.080 627 H CA 2.183 58.236 56.048 0.008 0.000 1.278 627 H CB -0.365 29.294 29.762 -0.170 0.000 1.365 627 H HN 0.209 nan 8.280 nan 0.000 0.489 628 I N 0.347 120.883 120.570 -0.055 0.000 2.127 628 I HA -0.290 3.747 4.170 -0.222 0.000 0.241 628 I C 2.456 178.432 176.117 -0.234 0.000 1.075 628 I CA 1.666 62.870 61.300 -0.161 0.000 1.334 628 I CB -0.291 37.720 38.000 0.018 0.000 1.040 628 I HN 0.295 nan 8.210 nan 0.000 0.405 629 K N 0.054 120.341 120.400 -0.188 0.000 2.057 629 K HA -0.139 4.048 4.320 -0.222 0.000 0.207 629 K C 2.116 178.583 176.600 -0.221 0.000 1.049 629 K CA 1.901 58.078 56.287 -0.184 0.000 0.931 629 K CB -0.282 32.108 32.500 -0.183 0.000 0.714 629 K HN 0.329 nan 8.250 nan 0.000 0.440 630 T N 0.933 115.319 114.554 -0.279 0.000 2.708 630 T HA -0.104 4.112 4.350 -0.222 0.000 0.266 630 T C 2.031 176.540 174.700 -0.319 0.000 1.037 630 T CA 1.220 63.095 62.100 -0.375 0.000 1.146 630 T CB -0.150 68.310 68.868 -0.680 0.000 0.865 630 T HN -0.056 nan 8.240 nan 0.000 0.435 631 V N 1.130 120.856 119.914 -0.315 0.000 2.307 631 V HA -0.111 3.875 4.120 -0.222 0.000 0.245 631 V C 2.680 178.756 176.094 -0.031 0.000 1.045 631 V CA 1.225 63.459 62.300 -0.110 0.000 1.024 631 V CB -0.630 31.035 31.823 -0.263 0.000 0.651 631 V HN 0.296 nan 8.190 nan 0.000 0.449 632 V N 1.086 120.856 119.914 -0.241 0.000 2.343 632 V HA -0.221 3.766 4.120 -0.222 0.000 0.247 632 V C 2.732 178.821 176.094 -0.009 0.000 1.051 632 V CA 2.243 64.446 62.300 -0.162 0.000 1.036 632 V CB -0.829 30.786 31.823 -0.347 0.000 0.654 632 V HN 0.762 nan 8.190 nan 0.000 0.451 633 S N -0.104 115.533 115.700 -0.104 0.000 2.383 633 S HA -0.306 4.030 4.470 -0.222 0.000 0.227 633 S C 1.958 176.446 174.600 -0.186 0.000 1.026 633 S CA 1.788 59.919 58.200 -0.115 0.000 0.981 633 S CB -0.754 62.363 63.200 -0.139 0.000 0.818 633 S HN 0.761 nan 8.310 nan 0.000 0.472 634 H N 0.814 119.649 119.070 -0.390 0.000 2.387 634 H HA 0.060 4.481 4.556 -0.225 0.000 0.299 634 H C 0.724 175.627 175.328 -0.707 0.000 1.090 634 H CA 1.787 57.393 56.048 -0.737 0.000 1.332 634 H CB -0.318 28.579 29.762 -1.442 0.000 1.386 634 H HN 0.558 nan 8.280 nan 0.000 0.516 635 F N 0.400 120.264 119.950 -0.143 0.000 2.647 635 F HA 0.213 4.616 4.527 -0.207 0.000 0.300 635 F C 0.722 176.515 175.800 -0.012 0.000 1.106 635 F CA -0.492 57.467 58.000 -0.068 0.000 1.313 635 F CB 0.164 39.249 39.000 0.142 0.000 1.007 635 F HN -0.100 nan 8.300 nan 0.000 0.536 636 K N 0.851 121.289 120.400 0.065 0.000 2.504 636 K HA 0.113 4.300 4.320 -0.222 0.000 0.278 636 K C 1.383 178.008 176.600 0.043 0.000 1.025 636 K CA 1.246 57.569 56.287 0.060 0.000 1.093 636 K CB 0.039 32.529 32.500 -0.016 0.000 0.873 636 K HN 0.509 nan 8.250 nan 0.000 0.483 637 G N 4.048 112.886 108.800 0.064 0.000 2.245 637 G HA2 -0.340 3.487 3.960 -0.222 0.000 0.264 637 G HA3 -0.340 3.487 3.960 -0.222 0.000 0.264 637 G C 0.880 175.798 174.900 0.031 0.000 0.985 637 G CA 0.610 45.731 45.100 0.035 0.000 0.625 637 G HN 0.747 nan 8.290 nan 0.000 0.536 638 R N -0.777 119.757 120.500 0.057 0.000 2.254 638 R HA 0.391 4.598 4.340 -0.222 0.000 0.193 638 R C 0.362 176.653 176.300 -0.016 0.000 0.929 638 R CA 0.572 56.699 56.100 0.046 0.000 1.038 638 R CB 0.891 31.259 30.300 0.113 0.000 1.009 638 R HN 0.298 nan 8.270 nan 0.000 0.512 639 V N 2.446 122.342 119.914 -0.030 0.000 2.334 639 V HA 0.134 4.121 4.120 -0.222 0.000 0.281 639 V C 0.435 176.417 176.094 -0.187 0.000 1.016 639 V CA -0.406 61.752 62.300 -0.236 0.000 0.832 639 V CB 1.634 33.165 31.823 -0.486 0.000 0.999 639 V HN 0.068 nan 8.190 nan 0.000 0.439 640 K N 4.114 124.387 120.400 -0.212 0.000 2.228 640 K HA 0.267 4.454 4.320 -0.222 0.000 0.202 640 K C 0.238 176.720 176.600 -0.197 0.000 1.051 640 K CA 1.090 57.280 56.287 -0.161 0.000 0.960 640 K CB 0.346 32.740 32.500 -0.177 0.000 0.743 640 K HN 0.526 nan 8.250 nan 0.000 0.458 641 I N -0.694 119.672 120.570 -0.340 0.000 2.569 641 I HA 0.275 4.312 4.170 -0.222 0.000 0.290 641 I C -1.312 174.596 176.117 -0.349 0.000 1.088 641 I CA -0.793 60.275 61.300 -0.387 0.000 1.047 641 I CB 1.929 39.474 38.000 -0.759 0.000 1.237 641 I HN -0.118 nan 8.210 nan 0.000 0.421 642 W N 4.077 125.304 121.300 -0.122 0.000 2.656 642 W HA 0.402 4.928 4.660 -0.224 0.000 0.327 642 W C -0.697 175.798 176.519 -0.040 0.000 1.041 642 W CA -0.477 56.845 57.345 -0.039 0.000 1.229 642 W CB 1.791 31.220 29.460 -0.052 0.000 1.397 642 W HN 0.299 nan 8.180 nan 0.000 0.479 643 D N 3.237 123.844 120.400 0.346 0.000 2.422 643 D HA 0.086 4.593 4.640 -0.222 0.000 0.227 643 D C 1.074 177.430 176.300 0.094 0.000 1.190 643 D CA 0.151 54.252 54.000 0.168 0.000 0.905 643 D CB 1.288 42.159 40.800 0.119 0.000 1.034 643 D HN 0.082 nan 8.370 nan 0.000 0.507 644 V N 1.881 121.753 119.914 -0.070 0.000 2.270 644 V HA -0.101 3.885 4.120 -0.222 0.000 0.245 644 V C 1.065 177.009 176.094 -0.250 0.000 1.043 644 V CA 0.991 63.084 62.300 -0.345 0.000 1.014 644 V CB 0.057 31.242 31.823 -1.063 0.000 0.645 644 V HN 0.271 nan 8.190 nan 0.000 0.447 645 V N 0.818 120.647 119.914 -0.141 0.000 2.540 645 V HA 0.475 4.462 4.120 -0.222 0.000 0.302 645 V C -0.770 175.339 176.094 0.024 0.000 1.035 645 V CA -0.665 61.689 62.300 0.090 0.000 0.873 645 V CB 1.668 33.700 31.823 0.350 0.000 0.992 645 V HN 0.465 nan 8.190 nan 0.000 0.428 646 N N 2.429 121.154 118.700 0.042 0.000 2.372 646 N HA 0.373 4.979 4.740 -0.222 0.000 0.285 646 N C -0.320 175.304 175.510 0.189 0.000 1.008 646 N CA -0.472 52.509 53.050 -0.115 0.000 0.880 646 N CB 1.145 39.395 38.487 -0.395 0.000 1.239 646 N HN 0.741 nan 8.380 nan 0.000 0.484 647 E N 1.297 121.537 120.200 0.066 0.000 2.210 647 E HA -0.256 3.961 4.350 -0.222 0.000 0.201 647 E C -0.231 176.622 176.600 0.423 0.000 1.339 647 E CA 0.565 57.143 56.400 0.296 0.000 0.699 647 E CB -1.311 28.725 29.700 0.561 0.000 1.126 647 E HN 0.584 nan 8.360 nan 0.000 0.355 648 A N 0.216 123.346 122.820 0.516 0.000 2.251 648 A HA 0.242 4.428 4.320 -0.222 0.000 0.209 648 A C 0.707 178.492 177.584 0.334 0.000 1.187 648 A CA 0.179 52.515 52.037 0.498 0.000 0.823 648 A CB 0.755 20.110 19.000 0.592 0.000 0.846 648 A HN 0.136 nan 8.150 nan 0.000 0.486 649 V N 1.382 121.436 119.914 0.233 0.000 2.459 649 V HA 0.396 4.383 4.120 -0.222 0.000 0.295 649 V C 0.714 176.745 176.094 -0.105 0.000 1.029 649 V CA -0.335 61.959 62.300 -0.010 0.000 0.874 649 V CB 1.503 33.340 31.823 0.025 0.000 0.985 649 V HN 0.502 nan 8.190 nan 0.000 0.438 650 S N 2.315 117.888 115.700 -0.212 0.000 2.617 650 S HA 0.161 4.498 4.470 -0.222 0.000 0.259 650 S C 0.435 174.957 174.600 -0.129 0.000 1.301 650 S CA -0.406 57.704 58.200 -0.149 0.000 0.984 650 S CB 0.616 63.714 63.200 -0.169 0.000 0.954 650 S HN 0.705 nan 8.310 nan 0.000 0.572 651 D N 0.410 120.781 120.400 -0.048 0.000 2.319 651 D HA 0.184 4.691 4.640 -0.222 0.000 0.230 651 D C 0.515 176.797 176.300 -0.029 0.000 1.094 651 D CA 0.287 54.281 54.000 -0.010 0.000 0.856 651 D CB 0.045 40.897 40.800 0.087 0.000 0.915 651 D HN 0.475 nan 8.370 nan 0.000 0.517 652 S N -1.001 114.650 115.700 -0.082 0.000 2.540 652 S HA 0.285 4.622 4.470 -0.222 0.000 0.222 652 S C 1.394 175.919 174.600 -0.127 0.000 1.008 652 S CA 0.201 58.352 58.200 -0.080 0.000 0.939 652 S CB 1.469 64.621 63.200 -0.080 0.000 0.865 652 S HN 0.381 nan 8.310 nan 0.000 0.499 653 G N 2.561 111.234 108.800 -0.211 0.000 2.165 653 G HA2 -0.211 3.615 3.960 -0.222 0.000 0.226 653 G HA3 -0.211 3.615 3.960 -0.222 0.000 0.226 653 G C 0.108 174.587 174.900 -0.700 0.000 1.035 653 G CA 0.254 45.178 45.100 -0.292 0.000 0.744 653 G HN 0.753 nan 8.290 nan 0.000 0.501 654 T N -3.060 110.989 114.554 -0.841 0.000 2.838 654 T HA 0.661 4.877 4.350 -0.222 0.000 0.292 654 T C 0.025 174.140 174.700 -0.975 0.000 1.113 654 T CA -1.058 60.449 62.100 -0.989 0.000 1.008 654 T CB 1.638 70.274 68.868 -0.386 0.000 1.259 654 T HN 0.348 nan 8.240 nan 0.000 0.520 655 Y N 0.996 120.914 120.300 -0.636 0.000 2.526 655 Y HA 0.255 4.669 4.550 -0.226 0.000 0.330 655 Y C 1.549 177.122 175.900 -0.546 0.000 1.156 655 Y CA -0.621 57.147 58.100 -0.552 0.000 1.419 655 Y CB 0.620 38.601 38.460 -0.799 0.000 1.250 655 Y HN 0.521 nan 8.280 nan 0.000 0.540 656 R N 3.424 123.835 120.500 -0.149 0.000 2.489 656 R HA -0.022 4.185 4.340 -0.222 0.000 0.287 656 R C -0.285 175.928 176.300 -0.145 0.000 1.053 656 R CA -0.417 55.598 56.100 -0.141 0.000 1.036 656 R CB 0.469 30.717 30.300 -0.088 0.000 0.966 656 R HN 0.649 nan 8.270 nan 0.000 0.432 657 E N 3.136 123.277 120.200 -0.099 0.000 2.676 657 E HA -0.002 4.215 4.350 -0.222 0.000 0.318 657 E C 0.016 176.627 176.600 0.018 0.000 1.514 657 E CA 0.109 56.528 56.400 0.031 0.000 1.667 657 E CB 0.048 29.769 29.700 0.035 0.000 1.336 657 E HN 0.578 nan 8.360 nan 0.000 0.492 658 S N -1.233 114.485 115.700 0.030 0.000 2.655 658 S HA 0.132 4.469 4.470 -0.222 0.000 0.265 658 S C 1.372 175.896 174.600 -0.127 0.000 1.240 658 S CA -0.609 57.562 58.200 -0.047 0.000 0.986 658 S CB 1.657 64.886 63.200 0.047 0.000 0.985 658 S HN 0.144 nan 8.310 nan 0.000 0.562 659 V N 0.583 120.288 119.914 -0.348 0.000 2.407 659 V HA -0.125 3.862 4.120 -0.222 0.000 0.248 659 V C 1.734 177.524 176.094 -0.507 0.000 1.055 659 V CA 1.740 63.752 62.300 -0.480 0.000 1.049 659 V CB -1.032 30.343 31.823 -0.747 0.000 0.662 659 V HN 0.889 nan 8.190 nan 0.000 0.455 660 W N -1.083 119.987 121.300 -0.384 0.000 2.354 660 W HA -0.186 4.343 4.660 -0.219 0.000 0.315 660 W C 2.473 178.660 176.519 -0.553 0.000 1.206 660 W CA 1.621 58.586 57.345 -0.633 0.000 1.290 660 W CB -0.982 27.786 29.460 -1.153 0.000 1.152 660 W HN 0.351 nan 8.180 nan 0.000 0.489 661 Y N 1.553 121.680 120.300 -0.288 0.000 2.163 661 Y HA -0.200 4.217 4.550 -0.222 0.000 0.288 661 Y C 2.313 178.206 175.900 -0.010 0.000 1.136 661 Y CA 1.930 60.018 58.100 -0.020 0.000 1.147 661 Y CB -0.340 38.189 38.460 0.116 0.000 0.987 661 Y HN -0.189 nan 8.280 nan 0.000 0.509 662 K N -0.901 119.498 120.400 -0.002 0.000 2.097 662 K HA -0.116 4.070 4.320 -0.222 0.000 0.206 662 K C 1.891 178.421 176.600 -0.116 0.000 1.049 662 K CA 1.825 58.073 56.287 -0.065 0.000 0.933 662 K CB -0.221 32.279 32.500 -0.000 0.000 0.717 662 K HN 0.315 nan 8.250 nan 0.000 0.442 663 T N 0.956 115.445 114.554 -0.107 0.000 2.894 663 T HA 0.067 4.284 4.350 -0.222 0.000 0.258 663 T C 1.900 176.573 174.700 -0.044 0.000 1.043 663 T CA 0.788 62.851 62.100 -0.063 0.000 1.141 663 T CB 0.109 68.939 68.868 -0.064 0.000 0.873 663 T HN 0.102 nan 8.240 nan 0.000 0.449 664 I N -0.045 120.495 120.570 -0.050 0.000 3.339 664 I HA 0.346 4.383 4.170 -0.222 0.000 0.285 664 I C 1.359 177.447 176.117 -0.049 0.000 1.201 664 I CA 0.155 61.461 61.300 0.009 0.000 1.434 664 I CB 0.081 38.154 38.000 0.123 0.000 1.152 664 I HN 0.423 nan 8.210 nan 0.000 0.443 665 G N 1.801 110.482 108.800 -0.198 0.000 2.655 665 G HA2 -0.144 3.683 3.960 -0.222 0.000 0.680 665 G HA3 -0.144 3.683 3.960 -0.222 0.000 0.680 665 G C -2.274 172.536 174.900 -0.149 0.000 1.302 665 G CA -0.293 44.589 45.100 -0.363 0.000 0.872 665 G HN -0.011 nan 8.290 nan 0.000 0.540 666 P HA -0.100 nan 4.420 nan 0.000 0.223 666 P C 1.395 178.596 177.300 -0.165 0.000 1.144 666 P CA 1.879 64.856 63.100 -0.203 0.000 0.783 666 P CB -0.164 31.346 31.700 -0.317 0.000 0.771 667 E N 0.626 120.787 120.200 -0.066 0.000 2.333 667 E HA -0.219 3.998 4.350 -0.222 0.000 0.198 667 E C 2.009 178.562 176.600 -0.078 0.000 1.007 667 E CA 0.640 56.994 56.400 -0.076 0.000 0.845 667 E CB -1.272 28.404 29.700 -0.040 0.000 0.766 667 E HN 0.387 nan 8.360 nan 0.000 0.507 668 Y N 0.671 120.942 120.300 -0.049 0.000 2.333 668 Y HA -0.071 4.343 4.550 -0.227 0.000 0.290 668 Y C 1.852 177.720 175.900 -0.053 0.000 1.144 668 Y CA 0.827 58.908 58.100 -0.032 0.000 1.228 668 Y CB -0.364 38.133 38.460 0.063 0.000 0.985 668 Y HN -0.057 nan 8.280 nan 0.000 0.542 669 I N 1.044 121.184 120.570 -0.716 0.000 2.193 669 I HA -0.224 3.813 4.170 -0.222 0.000 0.240 669 I C 2.706 178.770 176.117 -0.088 0.000 1.084 669 I CA 1.886 62.913 61.300 -0.456 0.000 1.365 669 I CB -0.500 37.242 38.000 -0.431 0.000 1.064 669 I HN 0.353 nan 8.210 nan 0.000 0.410 670 E N 1.847 121.957 120.200 -0.150 0.000 2.058 670 E HA -0.271 3.946 4.350 -0.222 0.000 0.194 670 E C 2.136 178.614 176.600 -0.204 0.000 0.997 670 E CA 1.520 57.847 56.400 -0.122 0.000 0.801 670 E CB 0.034 29.641 29.700 -0.155 0.000 0.746 670 E HN 0.374 nan 8.360 nan 0.000 0.450 671 K N 0.129 120.294 120.400 -0.392 0.000 2.057 671 K HA -0.121 4.066 4.320 -0.222 0.000 0.207 671 K C 2.256 178.328 176.600 -0.880 0.000 1.049 671 K CA 1.018 56.766 56.287 -0.898 0.000 0.931 671 K CB -0.191 31.588 32.500 -1.201 0.000 0.714 671 K HN 0.197 nan 8.250 nan 0.000 0.440 672 A N 1.052 123.657 122.820 -0.358 0.000 1.908 672 A HA -0.170 4.017 4.320 -0.222 0.000 0.218 672 A C 1.973 179.470 177.584 -0.145 0.000 1.181 672 A CA 1.390 53.365 52.037 -0.103 0.000 0.627 672 A CB -0.736 18.203 19.000 -0.102 0.000 0.818 672 A HN 0.187 nan 8.150 nan 0.000 0.445 673 F N -0.283 119.592 119.950 -0.124 0.000 2.113 673 F HA -0.107 4.281 4.527 -0.232 0.000 0.297 673 F C 2.618 178.369 175.800 -0.082 0.000 1.103 673 F CA 1.787 59.742 58.000 -0.075 0.000 1.248 673 F CB -0.289 38.666 39.000 -0.076 0.000 0.999 673 F HN 0.095 nan 8.300 nan 0.000 0.475 674 R N -0.817 119.683 120.500 0.001 0.000 2.091 674 R HA -0.212 3.995 4.340 -0.222 0.000 0.238 674 R C 2.133 178.458 176.300 0.042 0.000 1.136 674 R CA 1.722 57.791 56.100 -0.053 0.000 0.959 674 R CB -0.624 29.551 30.300 -0.208 0.000 0.856 674 R HN 0.304 nan 8.270 nan 0.000 0.437 675 W N 0.262 121.564 121.300 0.005 0.000 2.388 675 W HA 0.038 4.562 4.660 -0.226 0.000 0.294 675 W C 2.375 178.852 176.519 -0.071 0.000 1.212 675 W CA 0.585 57.912 57.345 -0.029 0.000 1.271 675 W CB -0.916 28.524 29.460 -0.033 0.000 1.126 675 W HN 0.198 nan 8.180 nan 0.000 0.535 676 A N 0.497 123.384 122.820 0.112 0.000 1.877 676 A HA -0.213 3.973 4.320 -0.222 0.000 0.216 676 A C 2.027 179.616 177.584 0.008 0.000 1.186 676 A CA 2.261 54.272 52.037 -0.043 0.000 0.620 676 A CB -0.716 18.184 19.000 -0.166 0.000 0.822 676 A HN 0.097 nan 8.150 nan 0.000 0.443 677 K N 0.348 120.785 120.400 0.060 0.000 2.147 677 K HA -0.124 4.063 4.320 -0.222 0.000 0.205 677 K C 1.804 178.443 176.600 0.064 0.000 1.049 677 K CA 1.835 58.166 56.287 0.074 0.000 0.936 677 K CB -0.262 32.291 32.500 0.089 0.000 0.722 677 K HN 0.684 nan 8.250 nan 0.000 0.446 678 E N -0.744 119.503 120.200 0.078 0.000 2.106 678 E HA -0.128 4.089 4.350 -0.222 0.000 0.192 678 E C 1.887 178.510 176.600 0.039 0.000 0.984 678 E CA 0.991 57.433 56.400 0.070 0.000 0.806 678 E CB -0.133 29.633 29.700 0.111 0.000 0.750 678 E HN 0.383 nan 8.360 nan 0.000 0.458 679 A N 1.040 123.874 122.820 0.023 0.000 1.968 679 A HA -0.114 4.073 4.320 -0.222 0.000 0.217 679 A C 0.986 178.569 177.584 -0.001 0.000 1.169 679 A CA 1.077 53.105 52.037 -0.015 0.000 0.638 679 A CB 0.306 19.269 19.000 -0.061 0.000 0.812 679 A HN 0.111 nan 8.150 nan 0.000 0.446 680 D N -2.169 118.246 120.400 0.026 0.000 2.411 680 D HA 0.192 4.699 4.640 -0.222 0.000 0.239 680 D C -2.356 173.983 176.300 0.065 0.000 1.307 680 D CA -1.331 52.701 54.000 0.054 0.000 0.930 680 D CB 1.148 42.010 40.800 0.104 0.000 1.395 680 D HN 0.003 nan 8.370 nan 0.000 0.536 681 P HA -0.063 nan 4.420 nan 0.000 0.223 681 P C 0.456 177.790 177.300 0.057 0.000 1.144 681 P CA 0.718 63.849 63.100 0.053 0.000 0.783 681 P CB 0.650 32.374 31.700 0.039 0.000 0.771 682 D N -0.341 120.094 120.400 0.058 0.000 2.354 682 D HA 0.106 4.613 4.640 -0.222 0.000 0.209 682 D C 1.001 177.342 176.300 0.068 0.000 1.015 682 D CA 0.189 54.222 54.000 0.056 0.000 0.867 682 D CB 0.157 40.983 40.800 0.044 0.000 0.933 682 D HN 0.129 nan 8.370 nan 0.000 0.520 683 A N 0.967 123.845 122.820 0.097 0.000 2.388 683 A HA 0.349 4.536 4.320 -0.222 0.000 0.257 683 A C 0.307 177.957 177.584 0.109 0.000 1.095 683 A CA -0.255 51.856 52.037 0.123 0.000 0.791 683 A CB 0.248 19.400 19.000 0.253 0.000 1.029 683 A HN 0.079 nan 8.150 nan 0.000 0.489 684 I N 2.957 123.566 120.570 0.065 0.000 2.337 684 I HA 0.138 4.175 4.170 -0.222 0.000 0.291 684 I C -0.441 175.723 176.117 0.078 0.000 1.046 684 I CA 0.211 61.547 61.300 0.059 0.000 1.324 684 I CB 0.448 38.455 38.000 0.012 0.000 1.409 684 I HN 0.448 nan 8.210 nan 0.000 0.494 685 L N 8.193 129.513 121.223 0.163 0.000 2.275 685 L HA 0.617 4.824 4.340 -0.222 0.000 0.288 685 L C -0.049 177.032 176.870 0.352 0.000 1.046 685 L CA -0.554 54.440 54.840 0.257 0.000 0.805 685 L CB 0.956 43.224 42.059 0.349 0.000 1.193 685 L HN 0.586 nan 8.230 nan 0.000 0.426 686 I N -0.127 120.625 120.570 0.303 0.000 3.042 686 I HA 0.516 4.553 4.170 -0.222 0.000 0.310 686 I C -1.498 174.873 176.117 0.424 0.000 1.117 686 I CA -0.997 60.486 61.300 0.304 0.000 1.003 686 I CB 2.439 40.476 38.000 0.062 0.000 1.228 686 I HN 0.430 nan 8.210 nan 0.000 0.443 687 Y N 3.377 123.834 120.300 0.261 0.000 2.330 687 Y HA 0.536 4.978 4.550 -0.179 0.000 0.336 687 Y C -0.856 175.062 175.900 0.029 0.000 1.036 687 Y CA -0.375 57.861 58.100 0.227 0.000 1.125 687 Y CB 1.213 39.760 38.460 0.145 0.000 1.194 687 Y HN 0.762 nan 8.280 nan 0.000 0.469 688 N N 4.146 122.412 118.700 -0.723 0.000 2.321 688 N HA 0.421 5.028 4.740 -0.222 0.000 0.299 688 N C -2.001 173.108 175.510 -0.668 0.000 1.048 688 N CA -0.325 52.403 53.050 -0.538 0.000 0.836 688 N CB 1.279 39.597 38.487 -0.283 0.000 1.269 688 N HN 0.762 nan 8.380 nan 0.000 0.486 689 D N 0.190 120.355 120.400 -0.393 0.000 2.671 689 D HA 0.231 4.737 4.640 -0.222 0.000 0.273 689 D C -1.440 174.839 176.300 -0.034 0.000 1.264 689 D CA -0.299 53.572 54.000 -0.214 0.000 0.788 689 D CB 0.910 41.618 40.800 -0.153 0.000 1.324 689 D HN 0.426 nan 8.370 nan 0.000 0.424 690 Y N -0.961 119.368 120.300 0.048 0.000 2.528 690 Y HA 0.578 4.983 4.550 -0.242 0.000 0.335 690 Y C 0.786 176.766 175.900 0.134 0.000 1.093 690 Y CA -0.916 57.245 58.100 0.102 0.000 1.134 690 Y CB 1.324 39.888 38.460 0.173 0.000 1.253 690 Y HN 0.286 nan 8.280 nan 0.000 0.478 691 S N 0.897 116.773 115.700 0.294 0.000 3.587 691 S HA -0.221 4.115 4.470 -0.222 0.000 0.337 691 S C 0.141 174.814 174.600 0.121 0.000 1.119 691 S CA 1.268 59.586 58.200 0.196 0.000 0.976 691 S CB -2.148 61.208 63.200 0.260 0.000 0.922 691 S HN 0.910 nan 8.310 nan 0.000 0.503 692 I N -3.484 117.187 120.570 0.168 0.000 3.966 692 I HA 0.407 4.443 4.170 -0.222 0.000 0.324 692 I C 1.132 177.430 176.117 0.302 0.000 1.517 692 I CA -0.483 60.957 61.300 0.234 0.000 1.117 692 I CB 0.381 38.528 38.000 0.245 0.000 1.190 692 I HN -0.093 nan 8.210 nan 0.000 0.466 693 E N 2.225 122.509 120.200 0.139 0.000 2.072 693 E HA -0.022 4.195 4.350 -0.222 0.000 0.191 693 E C 0.361 176.969 176.600 0.013 0.000 0.985 693 E CA 1.195 57.533 56.400 -0.102 0.000 0.801 693 E CB 0.068 29.590 29.700 -0.297 0.000 0.750 693 E HN 0.662 nan 8.360 nan 0.000 0.452 694 E N 0.032 120.257 120.200 0.041 0.000 2.280 694 E HA 0.337 4.554 4.350 -0.222 0.000 0.261 694 E C -0.227 176.438 176.600 0.107 0.000 1.088 694 E CA -0.632 55.810 56.400 0.070 0.000 0.915 694 E CB 1.275 30.984 29.700 0.016 0.000 1.141 694 E HN 0.012 nan 8.360 nan 0.000 0.433 695 I N 2.892 123.514 120.570 0.087 0.000 2.396 695 I HA 0.068 4.105 4.170 -0.222 0.000 0.289 695 I C -0.249 175.905 176.117 0.062 0.000 1.056 695 I CA 0.136 61.484 61.300 0.081 0.000 1.365 695 I CB -0.312 37.707 38.000 0.032 0.000 1.407 695 I HN 0.565 nan 8.210 nan 0.000 0.509 696 N N 4.387 123.136 118.700 0.081 0.000 3.308 696 N HA 0.413 5.020 4.740 -0.222 0.000 0.276 696 N C 0.201 175.757 175.510 0.076 0.000 1.533 696 N CA -0.366 52.722 53.050 0.063 0.000 0.878 696 N CB 0.647 39.170 38.487 0.059 0.000 1.566 696 N HN 0.288 nan 8.380 nan 0.000 0.546 697 A N 0.063 122.920 122.820 0.060 0.000 1.917 697 A HA -0.218 3.969 4.320 -0.222 0.000 0.219 697 A C 1.898 179.540 177.584 0.098 0.000 1.182 697 A CA 2.131 54.207 52.037 0.065 0.000 0.633 697 A CB -0.876 18.145 19.000 0.036 0.000 0.819 697 A HN 0.718 nan 8.150 nan 0.000 0.448 698 K N -0.011 120.439 120.400 0.083 0.000 2.001 698 K HA -0.146 4.041 4.320 -0.222 0.000 0.208 698 K C 2.404 179.122 176.600 0.197 0.000 1.048 698 K CA 1.772 58.116 56.287 0.095 0.000 0.932 698 K CB -0.228 32.297 32.500 0.042 0.000 0.715 698 K HN 0.624 nan 8.250 nan 0.000 0.437 699 S N 0.722 116.551 115.700 0.216 0.000 2.399 699 S HA -0.118 4.219 4.470 -0.222 0.000 0.231 699 S C 1.639 176.458 174.600 0.365 0.000 1.022 699 S CA 1.198 59.603 58.200 0.341 0.000 0.983 699 S CB -0.449 62.967 63.200 0.361 0.000 0.803 699 S HN 0.288 nan 8.310 nan 0.000 0.480 700 N N 1.172 120.010 118.700 0.230 0.000 2.120 700 N HA 0.006 4.613 4.740 -0.222 0.000 0.188 700 N C 1.286 176.908 175.510 0.187 0.000 1.024 700 N CA 1.290 54.436 53.050 0.161 0.000 0.852 700 N CB -0.735 37.804 38.487 0.088 0.000 1.003 700 N HN 0.561 nan 8.380 nan 0.000 0.424 701 F N 1.411 121.389 119.950 0.047 0.000 2.146 701 F HA -0.109 4.282 4.527 -0.227 0.000 0.298 701 F C 2.110 177.893 175.800 -0.028 0.000 1.096 701 F CA 0.817 58.798 58.000 -0.033 0.000 1.275 701 F CB -0.130 38.811 39.000 -0.098 0.000 1.008 701 F HN -0.221 nan 8.300 nan 0.000 0.480 702 V N -0.294 119.781 119.914 0.269 0.000 2.343 702 V HA -0.316 3.671 4.120 -0.222 0.000 0.247 702 V C 2.030 178.215 176.094 0.152 0.000 1.051 702 V CA 2.160 64.566 62.300 0.178 0.000 1.036 702 V CB -1.107 30.910 31.823 0.324 0.000 0.654 702 V HN 0.552 nan 8.190 nan 0.000 0.451 703 Y N 1.847 122.223 120.300 0.127 0.000 2.097 703 Y HA -0.254 4.161 4.550 -0.225 0.000 0.282 703 Y C 2.573 178.322 175.900 -0.252 0.000 1.152 703 Y CA 2.196 60.167 58.100 -0.215 0.000 1.136 703 Y CB -0.327 37.891 38.460 -0.403 0.000 0.975 703 Y HN 0.278 nan 8.280 nan 0.000 0.498 704 N N 0.278 118.910 118.700 -0.113 0.000 2.166 704 N HA -0.227 4.380 4.740 -0.222 0.000 0.186 704 N C 2.019 177.306 175.510 -0.372 0.000 1.019 704 N CA 1.703 54.603 53.050 -0.249 0.000 0.856 704 N CB -0.505 37.861 38.487 -0.201 0.000 0.993 704 N HN 0.547 nan 8.380 nan 0.000 0.426 705 M N 0.690 120.027 119.600 -0.438 0.000 2.067 705 M HA -0.093 4.254 4.480 -0.222 0.000 0.260 705 M C 1.853 177.953 176.300 -0.332 0.000 1.069 705 M CA 1.486 56.534 55.300 -0.420 0.000 1.117 705 M CB -0.052 32.276 32.600 -0.454 0.000 1.334 705 M HN -0.015 nan 8.290 nan 0.000 0.407 706 I N 0.042 120.416 120.570 -0.326 0.000 2.315 706 I HA -0.294 3.743 4.170 -0.222 0.000 0.248 706 I C 2.503 178.420 176.117 -0.335 0.000 1.117 706 I CA 1.196 62.311 61.300 -0.308 0.000 1.404 706 I CB -0.571 37.314 38.000 -0.191 0.000 1.071 706 I HN 0.417 nan 8.210 nan 0.000 0.419 707 K N 1.454 121.593 120.400 -0.435 0.000 2.032 707 K HA -0.226 3.961 4.320 -0.222 0.000 0.209 707 K C 1.912 178.343 176.600 -0.281 0.000 1.048 707 K CA 1.764 57.797 56.287 -0.424 0.000 0.927 707 K CB -0.012 32.154 32.500 -0.555 0.000 0.712 707 K HN 0.329 nan 8.250 nan 0.000 0.441 708 E N 0.545 120.590 120.200 -0.258 0.000 2.106 708 E HA -0.158 4.059 4.350 -0.222 0.000 0.192 708 E C 2.129 178.623 176.600 -0.177 0.000 0.984 708 E CA 0.979 57.265 56.400 -0.191 0.000 0.806 708 E CB -0.019 29.577 29.700 -0.174 0.000 0.750 708 E HN 0.296 nan 8.360 nan 0.000 0.458 709 L N 0.904 122.001 121.223 -0.210 0.000 2.027 709 L HA -0.195 4.012 4.340 -0.222 0.000 0.206 709 L C 2.336 179.090 176.870 -0.193 0.000 1.074 709 L CA 1.330 56.045 54.840 -0.209 0.000 0.745 709 L CB -0.272 41.619 42.059 -0.281 0.000 0.898 709 L HN 0.019 nan 8.230 nan 0.000 0.433 710 K N -0.101 120.177 120.400 -0.203 0.000 2.211 710 K HA -0.154 4.032 4.320 -0.222 0.000 0.203 710 K C 1.891 178.415 176.600 -0.128 0.000 1.050 710 K CA 1.038 57.227 56.287 -0.163 0.000 0.945 710 K CB -0.046 32.357 32.500 -0.162 0.000 0.732 710 K HN 0.363 nan 8.250 nan 0.000 0.451 711 E N 0.999 121.119 120.200 -0.133 0.000 2.268 711 E HA -0.167 4.050 4.350 -0.222 0.000 0.195 711 E C 1.193 177.741 176.600 -0.086 0.000 0.995 711 E CA 0.946 57.283 56.400 -0.105 0.000 0.836 711 E CB 0.097 29.732 29.700 -0.108 0.000 0.763 711 E HN 0.354 nan 8.360 nan 0.000 0.491 712 K N -0.780 119.563 120.400 -0.094 0.000 2.437 712 K HA 0.240 4.427 4.320 -0.222 0.000 0.205 712 K C 0.830 177.386 176.600 -0.073 0.000 1.026 712 K CA 0.489 56.730 56.287 -0.077 0.000 1.153 712 K CB 0.707 33.160 32.500 -0.079 0.000 0.863 712 K HN 0.076 nan 8.250 nan 0.000 0.502 713 G N 0.832 109.587 108.800 -0.075 0.000 2.143 713 G HA2 -0.243 3.583 3.960 -0.222 0.000 0.249 713 G HA3 -0.243 3.583 3.960 -0.222 0.000 0.249 713 G C 0.072 174.930 174.900 -0.069 0.000 0.981 713 G CA 0.060 45.122 45.100 -0.063 0.000 0.665 713 G HN 0.202 nan 8.290 nan 0.000 0.528 714 V N 2.458 122.311 119.914 -0.101 0.000 2.521 714 V HA 0.312 4.298 4.120 -0.222 0.000 0.286 714 V C -0.756 175.268 176.094 -0.116 0.000 1.034 714 V CA -0.488 61.743 62.300 -0.114 0.000 1.045 714 V CB 1.202 32.919 31.823 -0.177 0.000 0.974 714 V HN 0.266 nan 8.190 nan 0.000 0.480 715 P HA 0.092 nan 4.420 nan 0.000 0.231 715 P C -0.366 176.931 177.300 -0.005 0.000 1.756 715 P CA 0.058 63.162 63.100 0.006 0.000 0.990 715 P CB 0.043 31.790 31.700 0.078 0.000 1.973 716 V N 2.859 122.639 119.914 -0.223 0.000 2.322 716 V HA 0.061 4.047 4.120 -0.222 0.000 0.258 716 V C 1.276 177.323 176.094 -0.077 0.000 1.074 716 V CA 0.134 62.219 62.300 -0.359 0.000 0.909 716 V CB 0.585 32.043 31.823 -0.608 0.000 1.090 716 V HN 0.235 nan 8.190 nan 0.000 0.486 717 D N 3.516 123.954 120.400 0.063 0.000 2.234 717 D HA 0.096 4.603 4.640 -0.222 0.000 0.205 717 D C 0.997 177.366 176.300 0.116 0.000 0.962 717 D CA 1.230 55.283 54.000 0.088 0.000 0.855 717 D CB 0.780 41.651 40.800 0.118 0.000 0.951 717 D HN 0.669 nan 8.370 nan 0.000 0.500 718 G N -0.296 108.590 108.800 0.143 0.000 2.663 718 G HA2 0.511 4.338 3.960 -0.222 0.000 0.299 718 G HA3 0.511 4.338 3.960 -0.222 0.000 0.299 718 G C -1.866 173.119 174.900 0.141 0.000 1.372 718 G CA -0.563 44.646 45.100 0.182 0.000 0.781 718 G HN 0.042 nan 8.290 nan 0.000 0.491 719 I N -0.176 120.453 120.570 0.098 0.000 2.545 719 I HA 0.783 4.820 4.170 -0.222 0.000 0.292 719 I C 0.121 176.113 176.117 -0.209 0.000 1.040 719 I CA -0.684 60.548 61.300 -0.113 0.000 1.068 719 I CB 2.121 39.910 38.000 -0.352 0.000 1.251 719 I HN 0.787 nan 8.210 nan 0.000 0.424 720 G N 6.192 114.805 108.800 -0.310 0.000 2.417 720 G HA2 0.575 4.402 3.960 -0.222 0.000 0.320 720 G HA3 0.575 4.402 3.960 -0.222 0.000 0.320 720 G C -1.556 173.079 174.900 -0.442 0.000 1.204 720 G CA -0.308 44.653 45.100 -0.231 0.000 0.923 720 G HN 0.342 nan 8.290 nan 0.000 0.466 721 F N 1.404 121.330 119.950 -0.040 0.000 2.332 721 F HA 0.306 4.702 4.527 -0.218 0.000 0.368 721 F C 1.677 177.401 175.800 -0.127 0.000 1.110 721 F CA -0.621 57.336 58.000 -0.072 0.000 1.087 721 F CB 2.045 41.032 39.000 -0.022 0.000 1.235 721 F HN 0.537 nan 8.300 nan 0.000 0.470 722 Q N 2.199 121.978 119.800 -0.036 0.000 2.112 722 Q HA -0.228 3.979 4.340 -0.222 0.000 0.206 722 Q C 1.093 176.879 176.000 -0.357 0.000 0.987 722 Q CA 1.534 57.180 55.803 -0.261 0.000 0.858 722 Q CB -0.119 28.472 28.738 -0.245 0.000 0.905 722 Q HN 0.698 nan 8.270 nan 0.000 0.420 723 M N 0.186 119.681 119.600 -0.175 0.000 2.503 723 M HA -0.158 4.189 4.480 -0.222 0.000 0.208 723 M C -1.606 174.584 176.300 -0.183 0.000 0.434 723 M CA 0.557 55.748 55.300 -0.182 0.000 0.551 723 M CB -1.194 31.285 32.600 -0.203 0.000 2.025 723 M HN 0.195 nan 8.290 nan 0.000 0.827 724 H N 1.743 120.832 119.070 0.032 0.000 3.008 724 H HA 0.613 5.042 4.556 -0.212 0.000 0.268 724 H C 0.636 175.944 175.328 -0.033 0.000 1.323 724 H CA 0.654 56.743 56.048 0.067 0.000 1.401 724 H CB -0.371 29.506 29.762 0.192 0.000 1.556 724 H HN 0.730 nan 8.280 nan 0.000 0.502 725 I N -0.558 120.024 120.570 0.020 0.000 3.436 725 I HA 0.568 4.605 4.170 -0.222 0.000 0.300 725 I C -0.234 175.823 176.117 -0.099 0.000 1.131 725 I CA -1.253 60.006 61.300 -0.069 0.000 1.001 725 I CB 2.294 40.247 38.000 -0.079 0.000 1.305 725 I HN 0.149 nan 8.210 nan 0.000 0.494 726 D N -0.573 119.760 120.400 -0.110 0.000 2.585 726 D HA 0.197 4.704 4.640 -0.222 0.000 0.254 726 D C 0.530 176.838 176.300 0.014 0.000 1.067 726 D CA -0.577 53.395 54.000 -0.047 0.000 1.090 726 D CB 0.264 40.992 40.800 -0.120 0.000 1.408 726 D HN 0.732 nan 8.370 nan 0.000 0.554 727 Y N -0.714 119.612 120.300 0.043 0.000 2.465 727 Y HA 0.035 4.451 4.550 -0.223 0.000 0.289 727 Y C 1.714 177.662 175.900 0.080 0.000 1.150 727 Y CA 0.880 59.024 58.100 0.074 0.000 1.293 727 Y CB -0.548 37.969 38.460 0.094 0.000 0.977 727 Y HN 0.176 nan 8.280 nan 0.000 0.556 728 R N 1.093 121.235 120.500 -0.596 0.000 2.276 728 R HA 0.208 4.414 4.340 -0.222 0.000 0.203 728 R C 1.575 177.768 176.300 -0.178 0.000 1.017 728 R CA 0.734 56.584 56.100 -0.416 0.000 1.010 728 R CB -0.420 29.604 30.300 -0.459 0.000 0.900 728 R HN 0.717 nan 8.270 nan 0.000 0.469 729 G N 0.027 108.756 108.800 -0.120 0.000 2.539 729 G HA2 -0.303 3.523 3.960 -0.222 0.000 0.256 729 G HA3 -0.303 3.523 3.960 -0.222 0.000 0.256 729 G C -0.488 174.256 174.900 -0.260 0.000 1.233 729 G CA -0.219 44.830 45.100 -0.086 0.000 0.936 729 G HN 0.151 nan 8.290 nan 0.000 0.571 730 L N -0.122 120.786 121.223 -0.525 0.000 2.322 730 L HA 0.494 4.700 4.340 -0.222 0.000 0.252 730 L C 0.268 176.668 176.870 -0.783 0.000 1.055 730 L CA -1.003 53.512 54.840 -0.542 0.000 0.849 730 L CB 1.922 43.702 42.059 -0.465 0.000 1.446 730 L HN 0.717 nan 8.230 nan 0.000 0.416 731 N N 0.287 118.733 118.700 -0.424 0.000 2.415 731 N HA 0.038 4.645 4.740 -0.222 0.000 0.250 731 N C 0.224 175.604 175.510 -0.216 0.000 1.127 731 N CA 0.102 52.973 53.050 -0.299 0.000 0.945 731 N CB 0.577 38.990 38.487 -0.123 0.000 1.196 731 N HN 0.434 nan 8.380 nan 0.000 0.499 732 Y N 2.154 122.494 120.300 0.068 0.000 2.224 732 Y HA -0.183 4.231 4.550 -0.226 0.000 0.289 732 Y C 2.121 178.089 175.900 0.112 0.000 1.146 732 Y CA 1.097 59.275 58.100 0.130 0.000 1.182 732 Y CB -0.367 38.155 38.460 0.103 0.000 0.983 732 Y HN 0.567 nan 8.280 nan 0.000 0.524 733 D N -0.876 119.633 120.400 0.180 0.000 2.117 733 D HA -0.176 4.331 4.640 -0.222 0.000 0.197 733 D C 2.419 178.765 176.300 0.076 0.000 0.987 733 D CA 1.596 55.658 54.000 0.104 0.000 0.829 733 D CB -0.191 40.648 40.800 0.065 0.000 0.961 733 D HN 0.126 nan 8.370 nan 0.000 0.460 734 S N -1.544 114.199 115.700 0.072 0.000 2.368 734 S HA -0.139 4.197 4.470 -0.222 0.000 0.224 734 S C 1.805 176.472 174.600 0.112 0.000 1.029 734 S CA 0.878 59.115 58.200 0.062 0.000 0.988 734 S CB -0.733 62.489 63.200 0.037 0.000 0.838 734 S HN 0.481 nan 8.310 nan 0.000 0.462 735 F N 1.883 121.807 119.950 -0.043 0.000 2.102 735 F HA -0.077 4.311 4.527 -0.231 0.000 0.298 735 F C 2.563 178.324 175.800 -0.065 0.000 1.105 735 F CA 1.522 59.474 58.000 -0.079 0.000 1.239 735 F CB -0.187 38.787 39.000 -0.042 0.000 0.991 735 F HN 0.123 nan 8.300 nan 0.000 0.474 736 R N 0.573 121.007 120.500 -0.109 0.000 2.083 736 R HA -0.169 4.037 4.340 -0.222 0.000 0.237 736 R C 2.400 178.608 176.300 -0.153 0.000 1.137 736 R CA 1.845 57.810 56.100 -0.223 0.000 0.951 736 R CB -0.217 30.036 30.300 -0.077 0.000 0.851 736 R HN 0.299 nan 8.270 nan 0.000 0.434 737 R N -0.249 120.215 120.500 -0.061 0.000 2.115 737 R HA -0.094 4.112 4.340 -0.222 0.000 0.230 737 R C 2.055 178.345 176.300 -0.016 0.000 1.111 737 R CA 1.422 57.499 56.100 -0.038 0.000 0.976 737 R CB -0.448 29.839 30.300 -0.022 0.000 0.870 737 R HN 0.261 nan 8.270 nan 0.000 0.445 738 N N 1.131 119.838 118.700 0.012 0.000 2.142 738 N HA -0.082 4.525 4.740 -0.222 0.000 0.186 738 N C 1.721 177.350 175.510 0.198 0.000 1.023 738 N CA 0.974 54.104 53.050 0.134 0.000 0.852 738 N CB -0.059 38.522 38.487 0.157 0.000 0.998 738 N HN 0.102 nan 8.380 nan 0.000 0.424 739 L N 0.089 121.274 121.223 -0.063 0.000 2.046 739 L HA -0.146 4.061 4.340 -0.222 0.000 0.208 739 L C 2.338 179.251 176.870 0.072 0.000 1.077 739 L CA 1.324 56.123 54.840 -0.068 0.000 0.747 739 L CB -0.509 41.327 42.059 -0.371 0.000 0.896 739 L HN 0.255 nan 8.230 nan 0.000 0.432 740 E N 0.939 121.143 120.200 0.007 0.000 2.077 740 E HA -0.236 3.980 4.350 -0.222 0.000 0.193 740 E C 2.185 178.828 176.600 0.073 0.000 0.989 740 E CA 1.549 57.962 56.400 0.022 0.000 0.800 740 E CB -0.050 29.639 29.700 -0.018 0.000 0.746 740 E HN 0.432 nan 8.360 nan 0.000 0.452 741 R N -0.904 119.641 120.500 0.076 0.000 2.096 741 R HA -0.093 4.114 4.340 -0.222 0.000 0.235 741 R C 2.176 178.576 176.300 0.168 0.000 1.127 741 R CA 1.622 57.756 56.100 0.056 0.000 0.968 741 R CB -0.945 29.259 30.300 -0.159 0.000 0.861 741 R HN 0.154 nan 8.270 nan 0.000 0.440 742 F N 1.681 121.777 119.950 0.243 0.000 2.186 742 F HA 0.061 4.468 4.527 -0.201 0.000 0.299 742 F C 2.808 178.686 175.800 0.131 0.000 1.090 742 F CA 1.300 59.446 58.000 0.243 0.000 1.307 742 F CB -0.294 38.889 39.000 0.307 0.000 1.019 742 F HN 0.191 nan 8.300 nan 0.000 0.489 743 A N -0.021 122.959 122.820 0.266 0.000 1.933 743 A HA -0.195 3.992 4.320 -0.222 0.000 0.218 743 A C 2.126 179.762 177.584 0.088 0.000 1.175 743 A CA 1.436 53.558 52.037 0.143 0.000 0.628 743 A CB -0.566 18.485 19.000 0.085 0.000 0.814 743 A HN 0.302 nan 8.150 nan 0.000 0.444 744 K N -0.370 120.077 120.400 0.078 0.000 2.442 744 K HA 0.087 4.274 4.320 -0.222 0.000 0.198 744 K C 1.062 177.673 176.600 0.018 0.000 1.042 744 K CA 0.509 56.821 56.287 0.041 0.000 0.958 744 K CB -0.230 32.292 32.500 0.038 0.000 0.766 744 K HN 0.473 nan 8.250 nan 0.000 0.474 745 L N -0.058 121.173 121.223 0.013 0.000 2.599 745 L HA 0.067 4.273 4.340 -0.222 0.000 0.230 745 L C 0.864 177.717 176.870 -0.029 0.000 1.141 745 L CA 0.218 55.024 54.840 -0.056 0.000 0.877 745 L CB -0.087 41.885 42.059 -0.145 0.000 1.009 745 L HN 0.361 nan 8.230 nan 0.000 0.447 746 G N 0.792 109.597 108.800 0.009 0.000 2.171 746 G HA2 -0.248 3.579 3.960 -0.222 0.000 0.238 746 G HA3 -0.248 3.579 3.960 -0.222 0.000 0.238 746 G C -0.135 174.785 174.900 0.032 0.000 1.039 746 G CA -0.260 44.848 45.100 0.013 0.000 0.759 746 G HN 0.219 nan 8.290 nan 0.000 0.501 747 L N -0.239 121.023 121.223 0.065 0.000 2.322 747 L HA 0.536 4.742 4.340 -0.222 0.000 0.279 747 L C 0.839 177.765 176.870 0.094 0.000 1.036 747 L CA -0.892 54.005 54.840 0.095 0.000 0.807 747 L CB 1.488 43.638 42.059 0.152 0.000 1.226 747 L HN 0.191 nan 8.230 nan 0.000 0.433 748 Q N 2.338 122.200 119.800 0.104 0.000 2.259 748 Q HA 0.539 4.745 4.340 -0.222 0.000 0.246 748 Q C -0.962 175.060 176.000 0.035 0.000 0.920 748 Q CA -0.300 55.532 55.803 0.049 0.000 0.895 748 Q CB 2.115 30.928 28.738 0.125 0.000 1.220 748 Q HN 0.453 nan 8.270 nan 0.000 0.439 749 I N 2.159 122.648 120.570 -0.135 0.000 2.441 749 I HA 0.349 4.385 4.170 -0.222 0.000 0.295 749 I C -1.210 174.707 176.117 -0.333 0.000 0.994 749 I CA -0.836 60.430 61.300 -0.056 0.000 1.144 749 I CB 1.016 39.068 38.000 0.087 0.000 1.314 749 I HN 0.523 nan 8.210 nan 0.000 0.445 750 Y N 5.595 125.929 120.300 0.055 0.000 2.406 750 Y HA 0.447 4.867 4.550 -0.217 0.000 0.340 750 Y C -0.308 175.639 175.900 0.079 0.000 0.975 750 Y CA -0.967 57.153 58.100 0.033 0.000 1.056 750 Y CB 1.764 40.198 38.460 -0.044 0.000 1.210 750 Y HN 0.232 nan 8.280 nan 0.000 0.448 751 I N 3.398 124.068 120.570 0.168 0.000 2.297 751 I HA 0.119 4.156 4.170 -0.222 0.000 0.291 751 I C 1.196 177.354 176.117 0.069 0.000 1.033 751 I CA -0.159 61.200 61.300 0.098 0.000 1.253 751 I CB 0.700 38.682 38.000 -0.030 0.000 1.396 751 I HN 0.861 nan 8.210 nan 0.000 0.476 752 T N 1.862 116.436 114.554 0.033 0.000 3.039 752 T HA 0.184 4.401 4.350 -0.222 0.000 0.250 752 T C 0.678 175.330 174.700 -0.079 0.000 1.052 752 T CA 0.275 62.386 62.100 0.017 0.000 1.125 752 T CB 0.126 68.990 68.868 -0.006 0.000 0.908 752 T HN 0.560 nan 8.240 nan 0.000 0.473 753 E N 0.840 120.884 120.200 -0.261 0.000 4.017 753 E HA 0.333 4.549 4.350 -0.222 0.000 0.205 753 E C -0.637 175.781 176.600 -0.302 0.000 1.054 753 E CA -0.304 55.918 56.400 -0.297 0.000 1.398 753 E CB 0.556 29.643 29.700 -1.021 0.000 1.164 753 E HN 0.442 nan 8.360 nan 0.000 0.445 754 M N 2.807 122.286 119.600 -0.202 0.000 2.252 754 M HA 0.024 4.371 4.480 -0.222 0.000 0.348 754 M C -1.184 175.185 176.300 0.115 0.000 1.334 754 M CA 0.807 55.967 55.300 -0.235 0.000 1.071 754 M CB 0.194 32.427 32.600 -0.610 0.000 1.763 754 M HN 0.123 nan 8.290 nan 0.000 0.452 755 D N 3.250 123.783 120.400 0.220 0.000 2.803 755 D HA 0.402 4.909 4.640 -0.222 0.000 0.218 755 D C -1.527 174.931 176.300 0.264 0.000 1.245 755 D CA -0.699 53.546 54.000 0.410 0.000 0.821 755 D CB 1.331 42.460 40.800 0.549 0.000 1.626 755 D HN 0.296 nan 8.370 nan 0.000 0.487 756 V N 1.397 121.471 119.914 0.268 0.000 2.276 756 V HA 0.340 4.326 4.120 -0.222 0.000 0.268 756 V C 0.369 176.565 176.094 0.171 0.000 1.032 756 V CA -0.950 61.460 62.300 0.185 0.000 0.810 756 V CB 0.067 32.019 31.823 0.216 0.000 1.060 756 V HN 0.586 nan 8.190 nan 0.000 0.446 757 R N 4.300 124.860 120.500 0.100 0.000 2.623 757 R HA 0.579 4.785 4.340 -0.222 0.000 0.271 757 R C -0.303 176.155 176.300 0.264 0.000 1.043 757 R CA -0.155 56.024 56.100 0.133 0.000 1.083 757 R CB 0.639 30.919 30.300 -0.033 0.000 0.974 757 R HN 0.695 nan 8.270 nan 0.000 0.436 758 I N -1.965 118.715 120.570 0.184 0.000 2.785 758 I HA 0.579 4.615 4.170 -0.222 0.000 0.302 758 I C -2.765 173.104 176.117 -0.414 0.000 1.069 758 I CA -3.803 57.437 61.300 -0.100 0.000 1.045 758 I CB 2.591 40.486 38.000 -0.174 0.000 1.236 758 I HN 0.378 nan 8.210 nan 0.000 0.429 759 P HA 0.217 nan 4.420 nan 0.000 0.269 759 P C -0.568 176.449 177.300 -0.472 0.000 1.215 759 P CA -0.047 62.445 63.100 -1.014 0.000 0.780 759 P CB 0.506 31.602 31.700 -1.007 0.000 0.898 760 L N 1.673 122.710 121.223 -0.310 0.000 3.048 760 L HA 0.209 4.416 4.340 -0.222 0.000 0.234 760 L C 0.873 177.700 176.870 -0.071 0.000 1.318 760 L CA 0.236 55.000 54.840 -0.125 0.000 1.109 760 L CB -0.616 41.392 42.059 -0.085 0.000 1.480 760 L HN 0.491 nan 8.230 nan 0.000 0.495 761 S N -2.631 113.048 115.700 -0.035 0.000 4.193 761 S HA 0.207 4.544 4.470 -0.222 0.000 0.211 761 S C 1.172 175.796 174.600 0.040 0.000 1.162 761 S CA 0.389 58.587 58.200 -0.003 0.000 1.039 761 S CB 0.031 63.216 63.200 -0.026 0.000 1.371 761 S HN 0.293 nan 8.310 nan 0.000 0.550 762 G N 2.009 110.874 108.800 0.109 0.000 2.394 762 G HA2 0.292 4.119 3.960 -0.222 0.000 0.256 762 G HA3 0.292 4.119 3.960 -0.222 0.000 0.256 762 G C 0.066 174.959 174.900 -0.011 0.000 1.504 762 G CA 0.316 45.446 45.100 0.050 0.000 1.051 762 G HN 0.745 nan 8.290 nan 0.000 0.550 763 S N -0.367 115.230 115.700 -0.171 0.000 2.423 763 S HA 0.060 4.397 4.470 -0.222 0.000 0.302 763 S C 1.316 175.855 174.600 -0.100 0.000 1.143 763 S CA 0.330 58.442 58.200 -0.147 0.000 1.080 763 S CB 0.379 63.467 63.200 -0.188 0.000 1.081 763 S HN 0.629 nan 8.310 nan 0.000 0.522 764 E N 3.516 123.730 120.200 0.024 0.000 2.085 764 E HA -0.252 3.965 4.350 -0.222 0.000 0.194 764 E C 1.673 178.307 176.600 0.057 0.000 0.994 764 E CA 1.663 58.116 56.400 0.089 0.000 0.801 764 E CB -0.179 29.557 29.700 0.060 0.000 0.743 764 E HN 0.938 nan 8.360 nan 0.000 0.453 765 E N -0.568 119.645 120.200 0.022 0.000 2.085 765 E HA -0.266 3.951 4.350 -0.222 0.000 0.194 765 E C 1.996 178.604 176.600 0.014 0.000 0.994 765 E CA 1.468 57.879 56.400 0.019 0.000 0.801 765 E CB -0.351 29.357 29.700 0.013 0.000 0.743 765 E HN 0.474 nan 8.360 nan 0.000 0.453 766 Y N -0.230 119.978 120.300 -0.152 0.000 2.200 766 Y HA -0.254 4.164 4.550 -0.221 0.000 0.290 766 Y C 1.761 177.579 175.900 -0.137 0.000 1.137 766 Y CA 1.986 59.969 58.100 -0.196 0.000 1.163 766 Y CB -0.398 37.847 38.460 -0.358 0.000 0.988 766 Y HN 0.130 nan 8.280 nan 0.000 0.518 767 Y N -0.261 119.994 120.300 -0.075 0.000 2.242 767 Y HA -0.220 4.197 4.550 -0.220 0.000 0.291 767 Y C 2.309 178.136 175.900 -0.121 0.000 1.137 767 Y CA 0.877 58.858 58.100 -0.197 0.000 1.181 767 Y CB -0.168 38.181 38.460 -0.185 0.000 0.989 767 Y HN 0.118 nan 8.280 nan 0.000 0.527 768 L N 0.235 121.509 121.223 0.085 0.000 2.201 768 L HA -0.207 4.000 4.340 -0.222 0.000 0.212 768 L C 2.471 179.358 176.870 0.028 0.000 1.105 768 L CA 1.250 56.129 54.840 0.064 0.000 0.775 768 L CB -0.380 41.713 42.059 0.057 0.000 0.913 768 L HN 0.190 nan 8.230 nan 0.000 0.440 769 K N 0.306 120.685 120.400 -0.034 0.000 2.062 769 K HA -0.152 4.035 4.320 -0.222 0.000 0.205 769 K C 2.143 178.711 176.600 -0.052 0.000 1.051 769 K CA 0.964 57.218 56.287 -0.055 0.000 0.941 769 K CB 0.200 32.638 32.500 -0.104 0.000 0.719 769 K HN 0.075 nan 8.250 nan 0.000 0.440 770 K N 0.940 121.278 120.400 -0.104 0.000 2.057 770 K HA -0.197 3.990 4.320 -0.222 0.000 0.207 770 K C 2.150 178.813 176.600 0.105 0.000 1.049 770 K CA 1.368 57.651 56.287 -0.005 0.000 0.931 770 K CB -0.291 32.241 32.500 0.054 0.000 0.714 770 K HN 0.406 nan 8.250 nan 0.000 0.440 771 Q N 0.581 120.457 119.800 0.127 0.000 2.096 771 Q HA -0.141 4.065 4.340 -0.222 0.000 0.204 771 Q C 1.980 178.056 176.000 0.128 0.000 0.982 771 Q CA 1.724 57.620 55.803 0.155 0.000 0.850 771 Q CB -0.084 28.743 28.738 0.148 0.000 0.901 771 Q HN 0.295 nan 8.270 nan 0.000 0.422 772 A N 0.627 123.499 122.820 0.086 0.000 1.933 772 A HA -0.216 3.971 4.320 -0.222 0.000 0.218 772 A C 1.771 179.391 177.584 0.061 0.000 1.175 772 A CA 1.625 53.702 52.037 0.067 0.000 0.628 772 A CB -0.486 18.542 19.000 0.047 0.000 0.814 772 A HN 0.537 nan 8.150 nan 0.000 0.444 773 E N -0.433 119.800 120.200 0.056 0.000 2.077 773 E HA -0.114 4.103 4.350 -0.222 0.000 0.193 773 E C 1.998 178.638 176.600 0.068 0.000 0.989 773 E CA 1.239 57.667 56.400 0.047 0.000 0.800 773 E CB -0.241 29.485 29.700 0.044 0.000 0.746 773 E HN 0.392 nan 8.360 nan 0.000 0.452 774 V N 0.815 120.802 119.914 0.122 0.000 2.261 774 V HA -0.330 3.657 4.120 -0.222 0.000 0.246 774 V C 2.446 178.641 176.094 0.168 0.000 1.047 774 V CA 1.606 64.010 62.300 0.173 0.000 1.015 774 V CB -0.478 31.458 31.823 0.189 0.000 0.642 774 V HN 0.483 nan 8.190 nan 0.000 0.446 775 C N 0.197 119.609 119.300 0.187 0.000 2.413 775 C HA -0.145 4.182 4.460 -0.222 0.000 0.276 775 C C 3.122 178.257 174.990 0.242 0.000 1.236 775 C CA 0.891 60.068 59.018 0.265 0.000 1.735 775 C CB -1.408 26.477 27.740 0.241 0.000 2.031 775 C HN 0.648 nan 8.230 nan 0.000 0.474 776 A N 0.328 123.211 122.820 0.105 0.000 1.908 776 A HA -0.253 3.933 4.320 -0.222 0.000 0.218 776 A C 2.063 179.695 177.584 0.080 0.000 1.181 776 A CA 2.425 54.500 52.037 0.063 0.000 0.627 776 A CB -0.533 18.472 19.000 0.009 0.000 0.818 776 A HN 0.562 nan 8.150 nan 0.000 0.445 777 K N -0.215 120.181 120.400 -0.006 0.000 2.057 777 K HA -0.053 4.134 4.320 -0.222 0.000 0.207 777 K C 1.682 178.270 176.600 -0.021 0.000 1.049 777 K CA 1.353 57.544 56.287 -0.160 0.000 0.931 777 K CB -0.339 31.822 32.500 -0.565 0.000 0.714 777 K HN 0.370 nan 8.250 nan 0.000 0.440 778 I N 0.258 120.903 120.570 0.125 0.000 2.179 778 I HA -0.236 3.801 4.170 -0.222 0.000 0.242 778 I C 2.099 178.344 176.117 0.213 0.000 1.088 778 I CA 1.477 62.917 61.300 0.234 0.000 1.357 778 I CB -0.992 37.116 38.000 0.180 0.000 1.051 778 I HN 0.098 nan 8.210 nan 0.000 0.409 779 F N 1.301 121.301 119.950 0.083 0.000 2.134 779 F HA -0.255 4.142 4.527 -0.216 0.000 0.299 779 F C 2.419 178.241 175.800 0.036 0.000 1.097 779 F CA 1.875 59.917 58.000 0.070 0.000 1.264 779 F CB -0.329 38.712 39.000 0.068 0.000 1.001 779 F HN 0.139 nan 8.300 nan 0.000 0.479 780 D N 0.550 121.064 120.400 0.189 0.000 2.104 780 D HA -0.204 4.303 4.640 -0.222 0.000 0.194 780 D C 2.123 178.440 176.300 0.030 0.000 0.994 780 D CA 1.638 55.686 54.000 0.081 0.000 0.830 780 D CB -0.225 40.591 40.800 0.027 0.000 0.959 780 D HN 0.266 nan 8.370 nan 0.000 0.452 781 I N -0.210 120.375 120.570 0.024 0.000 2.202 781 I HA -0.285 3.752 4.170 -0.222 0.000 0.242 781 I C 2.487 178.543 176.117 -0.101 0.000 1.091 781 I CA 0.569 61.846 61.300 -0.037 0.000 1.368 781 I CB -0.232 37.769 38.000 0.002 0.000 1.058 781 I HN 0.244 nan 8.210 nan 0.000 0.410 782 C N 0.668 119.926 119.300 -0.070 0.000 2.429 782 C HA -0.149 4.178 4.460 -0.222 0.000 0.277 782 C C 2.696 177.628 174.990 -0.097 0.000 1.262 782 C CA 0.639 59.583 59.018 -0.123 0.000 1.733 782 C CB -0.997 26.657 27.740 -0.144 0.000 2.010 782 C HN 0.452 nan 8.230 nan 0.000 0.483 783 L N 0.507 121.700 121.223 -0.050 0.000 2.265 783 L HA -0.125 4.082 4.340 -0.222 0.000 0.215 783 L C 1.630 178.482 176.870 -0.031 0.000 1.117 783 L CA 1.187 56.014 54.840 -0.022 0.000 0.782 783 L CB -0.534 41.544 42.059 0.032 0.000 0.914 783 L HN 0.331 nan 8.230 nan 0.000 0.441 784 D N -0.690 119.684 120.400 -0.043 0.000 2.349 784 D HA -0.023 4.484 4.640 -0.222 0.000 0.224 784 D C 0.524 176.789 176.300 -0.059 0.000 1.029 784 D CA 0.484 54.458 54.000 -0.045 0.000 0.879 784 D CB -0.037 40.736 40.800 -0.045 0.000 0.906 784 D HN 0.090 nan 8.370 nan 0.000 0.528 785 N N 0.439 119.092 118.700 -0.077 0.000 2.518 785 N HA 0.143 4.750 4.740 -0.222 0.000 0.254 785 N C -2.183 173.290 175.510 -0.062 0.000 0.979 785 N CA -1.799 51.205 53.050 -0.077 0.000 0.930 785 N CB 2.177 40.597 38.487 -0.113 0.000 1.152 785 N HN -0.259 nan 8.380 nan 0.000 0.505 786 P HA -0.048 nan 4.420 nan 0.000 0.223 786 P C 0.738 178.012 177.300 -0.044 0.000 1.144 786 P CA 0.767 63.844 63.100 -0.038 0.000 0.783 786 P CB 0.347 32.032 31.700 -0.025 0.000 0.771 787 A N -0.932 121.862 122.820 -0.043 0.000 2.067 787 A HA 0.009 4.196 4.320 -0.222 0.000 0.217 787 A C 1.017 178.542 177.584 -0.099 0.000 1.156 787 A CA 0.461 52.471 52.037 -0.044 0.000 0.683 787 A CB -0.831 18.167 19.000 -0.003 0.000 0.808 787 A HN 0.038 nan 8.150 nan 0.000 0.455 788 V N 1.923 121.772 119.914 -0.109 0.000 2.439 788 V HA 0.072 4.059 4.120 -0.222 0.000 0.271 788 V C 0.779 176.759 176.094 -0.191 0.000 1.040 788 V CA 0.022 62.226 62.300 -0.161 0.000 1.002 788 V CB 0.817 32.566 31.823 -0.122 0.000 1.000 788 V HN 0.354 nan 8.190 nan 0.000 0.477 789 K N 3.359 123.546 120.400 -0.354 0.000 2.334 789 K HA 0.479 4.666 4.320 -0.222 0.000 0.195 789 K C 0.444 177.016 176.600 -0.048 0.000 1.045 789 K CA 0.675 56.818 56.287 -0.240 0.000 1.004 789 K CB 0.868 33.147 32.500 -0.369 0.000 0.837 789 K HN 0.713 nan 8.250 nan 0.000 0.510 790 A N 0.755 123.509 122.820 -0.110 0.000 2.604 790 A HA 0.718 4.905 4.320 -0.222 0.000 0.295 790 A C -1.488 176.142 177.584 0.077 0.000 1.067 790 A CA -0.697 51.420 52.037 0.133 0.000 0.683 790 A CB 1.188 20.386 19.000 0.330 0.000 1.281 790 A HN 0.069 nan 8.150 nan 0.000 0.407 791 I N 1.220 121.852 120.570 0.104 0.000 2.468 791 I HA 0.383 4.420 4.170 -0.222 0.000 0.285 791 I C -0.579 175.630 176.117 0.153 0.000 1.039 791 I CA -0.170 61.137 61.300 0.012 0.000 1.074 791 I CB 2.097 39.951 38.000 -0.244 0.000 1.228 791 I HN 0.736 nan 8.210 nan 0.000 0.436 792 Q N 4.683 124.545 119.800 0.102 0.000 2.394 792 Q HA 0.605 4.812 4.340 -0.222 0.000 0.273 792 Q C -1.492 174.568 176.000 0.101 0.000 1.089 792 Q CA -0.799 55.114 55.803 0.183 0.000 0.812 792 Q CB 3.276 32.116 28.738 0.171 0.000 1.353 792 Q HN 0.371 nan 8.270 nan 0.000 0.438 793 F N 0.251 120.317 119.950 0.194 0.000 2.425 793 F HA 0.254 4.656 4.527 -0.208 0.000 0.331 793 F C -0.016 175.982 175.800 0.329 0.000 1.085 793 F CA -0.506 57.654 58.000 0.267 0.000 1.028 793 F CB 0.992 40.169 39.000 0.295 0.000 1.177 793 F HN 0.511 nan 8.300 nan 0.000 0.487 794 W N 4.755 126.214 121.300 0.266 0.000 1.371 794 W HA 0.412 4.929 4.660 -0.237 0.000 0.482 794 W C 0.251 176.939 176.519 0.283 0.000 0.640 794 W CA 0.374 57.825 57.345 0.177 0.000 2.164 794 W CB -0.429 29.151 29.460 0.200 0.000 1.613 794 W HN 0.754 nan 8.180 nan 0.000 0.212 795 G N 2.013 110.953 108.800 0.233 0.000 2.422 795 G HA2 -0.231 3.595 3.960 -0.222 0.000 0.607 795 G HA3 -0.231 3.595 3.960 -0.222 0.000 0.607 795 G C -0.768 174.388 174.900 0.428 0.000 1.270 795 G CA -0.210 45.042 45.100 0.254 0.000 0.992 795 G HN 0.634 nan 8.290 nan 0.000 0.499 796 F N -2.859 117.231 119.950 0.233 0.000 2.897 796 F HA 0.560 4.948 4.527 -0.233 0.000 0.377 796 F C 0.407 176.368 175.800 0.269 0.000 0.917 796 F CA 0.707 58.851 58.000 0.241 0.000 1.079 796 F CB 0.641 39.802 39.000 0.268 0.000 1.068 796 F HN 0.909 nan 8.300 nan 0.000 0.581 797 T N 0.711 115.093 114.554 -0.286 0.000 2.841 797 T HA 0.280 4.497 4.350 -0.222 0.000 0.283 797 T C 0.256 174.871 174.700 -0.141 0.000 1.000 797 T CA -0.364 61.614 62.100 -0.202 0.000 0.977 797 T CB 1.241 69.759 68.868 -0.584 0.000 0.979 797 T HN 0.109 nan 8.240 nan 0.000 0.446 798 D N 2.660 123.010 120.400 -0.082 0.000 2.351 798 D HA -0.059 4.448 4.640 -0.222 0.000 0.216 798 D C 1.677 177.891 176.300 -0.143 0.000 0.968 798 D CA 0.759 54.729 54.000 -0.049 0.000 0.899 798 D CB 0.234 41.021 40.800 -0.021 0.000 0.907 798 D HN 0.652 nan 8.370 nan 0.000 0.514 799 K N -0.262 119.947 120.400 -0.319 0.000 2.148 799 K HA -0.127 4.060 4.320 -0.222 0.000 0.204 799 K C -0.221 176.023 176.600 -0.594 0.000 1.050 799 K CA 0.801 56.770 56.287 -0.530 0.000 0.942 799 K CB 0.178 32.188 32.500 -0.816 0.000 0.724 799 K HN 0.045 nan 8.250 nan 0.000 0.446 800 Y N 0.031 120.286 120.300 -0.074 0.000 2.646 800 Y HA 0.364 4.780 4.550 -0.224 0.000 0.334 800 Y C -0.731 175.194 175.900 0.040 0.000 1.004 800 Y CA -0.811 57.281 58.100 -0.013 0.000 1.301 800 Y CB 1.652 40.109 38.460 -0.005 0.000 1.093 800 Y HN -0.142 nan 8.280 nan 0.000 0.530 801 S N 2.878 118.715 115.700 0.229 0.000 2.536 801 S HA 0.303 4.640 4.470 -0.222 0.000 0.271 801 S C 0.059 174.877 174.600 0.364 0.000 1.134 801 S CA -0.777 57.608 58.200 0.308 0.000 0.897 801 S CB 0.733 64.089 63.200 0.260 0.000 1.094 801 S HN 0.690 nan 8.310 nan 0.000 0.473 802 W N 4.804 126.235 121.300 0.217 0.000 2.678 802 W HA 0.121 4.677 4.660 -0.174 0.000 0.256 802 W C 0.877 177.543 176.519 0.245 0.000 1.280 802 W CA 0.774 58.248 57.345 0.214 0.000 1.345 802 W CB -1.751 27.853 29.460 0.239 0.000 1.118 802 W HN 0.431 nan 8.180 nan 0.000 0.629 803 V N 3.459 123.188 119.914 -0.307 0.000 2.231 803 V HA -0.294 3.693 4.120 -0.222 0.000 0.248 803 V C -0.016 176.068 176.094 -0.016 0.000 1.054 803 V CA 3.021 65.161 62.300 -0.267 0.000 1.015 803 V CB -2.212 29.634 31.823 0.040 0.000 0.638 803 V HN -0.029 nan 8.190 nan 0.000 0.444 804 P HA -0.153 nan 4.420 nan 0.000 0.217 804 P C 1.520 178.839 177.300 0.032 0.000 1.151 804 P CA 1.983 65.122 63.100 0.065 0.000 0.849 804 P CB -0.290 31.446 31.700 0.060 0.000 0.787 805 G N -2.845 105.969 108.800 0.024 0.000 2.623 805 G HA2 -0.162 3.665 3.960 -0.222 0.000 0.214 805 G HA3 -0.162 3.665 3.960 -0.222 0.000 0.214 805 G C 1.126 175.999 174.900 -0.044 0.000 1.138 805 G CA 0.019 45.130 45.100 0.019 0.000 0.794 805 G HN 0.214 nan 8.290 nan 0.000 0.535 806 F N 0.004 119.738 119.950 -0.360 0.000 2.500 806 F HA 0.469 4.875 4.527 -0.201 0.000 0.285 806 F C -0.021 175.319 175.800 -0.766 0.000 1.088 806 F CA -0.684 56.922 58.000 -0.657 0.000 1.432 806 F CB 0.591 38.859 39.000 -1.219 0.000 1.131 806 F HN -0.067 nan 8.300 nan 0.000 0.582 807 F N 2.484 122.326 119.950 -0.181 0.000 2.293 807 F HA 0.303 4.691 4.527 -0.233 0.000 0.370 807 F C 0.279 176.056 175.800 -0.039 0.000 1.090 807 F CA -1.037 56.863 58.000 -0.167 0.000 1.133 807 F CB 0.365 39.260 39.000 -0.176 0.000 1.360 807 F HN -0.304 nan 8.300 nan 0.000 0.489 808 K N 1.908 122.344 120.400 0.060 0.000 2.472 808 K HA 0.278 4.465 4.320 -0.222 0.000 0.280 808 K C 1.243 177.968 176.600 0.208 0.000 1.028 808 K CA 1.224 57.561 56.287 0.083 0.000 1.045 808 K CB 0.101 32.609 32.500 0.013 0.000 0.902 808 K HN 0.937 nan 8.250 nan 0.000 0.478 809 G N 2.716 111.597 108.800 0.135 0.000 2.176 809 G HA2 -0.276 3.550 3.960 -0.222 0.000 0.253 809 G HA3 -0.276 3.550 3.960 -0.222 0.000 0.253 809 G C -0.662 174.206 174.900 -0.054 0.000 0.979 809 G CA 0.303 45.434 45.100 0.053 0.000 0.641 809 G HN 0.580 nan 8.290 nan 0.000 0.530 810 Y N -0.270 120.036 120.300 0.010 0.000 2.630 810 Y HA 0.730 5.148 4.550 -0.220 0.000 0.337 810 Y C 0.931 176.837 175.900 0.008 0.000 1.051 810 Y CA 0.197 58.292 58.100 -0.008 0.000 1.121 810 Y CB 2.040 40.494 38.460 -0.009 0.000 1.299 810 Y HN 0.727 nan 8.280 nan 0.000 0.498 811 G N -0.463 108.433 108.800 0.161 0.000 2.360 811 G HA2 0.208 4.035 3.960 -0.222 0.000 0.276 811 G HA3 0.208 4.035 3.960 -0.222 0.000 0.276 811 G C -1.231 173.723 174.900 0.091 0.000 1.256 811 G CA -0.908 44.258 45.100 0.111 0.000 0.890 811 G HN 0.461 nan 8.290 nan 0.000 0.486 812 K N -0.735 119.710 120.400 0.074 0.000 3.177 812 K HA -0.193 3.993 4.320 -0.222 0.000 0.266 812 K C 1.141 177.806 176.600 0.109 0.000 0.937 812 K CA 0.653 56.983 56.287 0.071 0.000 0.702 812 K CB -1.263 31.265 32.500 0.046 0.000 1.365 812 K HN 1.200 nan 8.250 nan 0.000 0.466 813 A N 0.119 123.030 122.820 0.152 0.000 2.308 813 A HA 0.229 4.416 4.320 -0.222 0.000 0.217 813 A C 0.765 178.505 177.584 0.261 0.000 1.216 813 A CA 0.072 52.231 52.037 0.205 0.000 0.864 813 A CB 0.291 19.426 19.000 0.226 0.000 0.902 813 A HN 0.290 nan 8.150 nan 0.000 0.499 814 L N -1.873 119.476 121.223 0.210 0.000 2.585 814 L HA 0.397 4.604 4.340 -0.222 0.000 0.260 814 L C 1.404 178.313 176.870 0.066 0.000 1.085 814 L CA -0.762 54.200 54.840 0.204 0.000 0.913 814 L CB 0.369 42.557 42.059 0.216 0.000 1.638 814 L HN 0.136 nan 8.230 nan 0.000 0.531 815 L N -0.906 120.310 121.223 -0.012 0.000 2.209 815 L HA 0.099 4.305 4.340 -0.222 0.000 0.207 815 L C -0.241 176.440 176.870 -0.315 0.000 1.094 815 L CA 0.913 55.640 54.840 -0.188 0.000 0.790 815 L CB 0.092 42.016 42.059 -0.225 0.000 0.932 815 L HN 0.228 nan 8.230 nan 0.000 0.447 816 F N -0.383 119.572 119.950 0.008 0.000 2.561 816 F HA 0.275 4.665 4.527 -0.228 0.000 0.321 816 F C 0.301 176.055 175.800 -0.077 0.000 1.065 816 F CA -1.788 56.187 58.000 -0.043 0.000 0.934 816 F CB 0.958 39.957 39.000 -0.001 0.000 1.215 816 F HN -0.082 nan 8.300 nan 0.000 0.471 817 D N 0.055 120.513 120.400 0.096 0.000 2.398 817 D HA 0.120 4.626 4.640 -0.222 0.000 0.264 817 D C 0.704 176.936 176.300 -0.114 0.000 1.263 817 D CA -0.252 53.747 54.000 -0.001 0.000 1.037 817 D CB 0.325 41.131 40.800 0.009 0.000 1.101 817 D HN 0.480 nan 8.370 nan 0.000 0.551 818 E N -1.107 119.013 120.200 -0.133 0.000 2.267 818 E HA -0.101 4.116 4.350 -0.222 0.000 0.197 818 E C 0.584 177.042 176.600 -0.237 0.000 0.998 818 E CA 0.947 57.213 56.400 -0.224 0.000 0.830 818 E CB -0.356 29.257 29.700 -0.145 0.000 0.751 818 E HN 0.336 nan 8.360 nan 0.000 0.491 819 N N -0.204 118.436 118.700 -0.100 0.000 2.251 819 N HA 0.052 4.659 4.740 -0.222 0.000 0.217 819 N C -0.607 175.014 175.510 0.185 0.000 1.124 819 N CA -0.029 53.045 53.050 0.041 0.000 0.843 819 N CB 0.307 38.831 38.487 0.062 0.000 1.024 819 N HN 0.150 nan 8.380 nan 0.000 0.501 820 Y N -0.875 119.447 120.300 0.037 0.000 4.272 820 Y HA -0.266 4.150 4.550 -0.224 0.000 0.232 820 Y C -0.123 175.857 175.900 0.134 0.000 1.149 820 Y CA 0.089 58.205 58.100 0.025 0.000 1.961 820 Y CB -2.357 36.053 38.460 -0.084 0.000 1.611 820 Y HN 0.138 nan 8.280 nan 0.000 0.682 821 N N 1.491 120.343 118.700 0.253 0.000 2.479 821 N HA 0.292 4.899 4.740 -0.222 0.000 0.285 821 N C -2.597 173.023 175.510 0.182 0.000 1.075 821 N CA -1.681 51.494 53.050 0.208 0.000 0.967 821 N CB 1.129 39.687 38.487 0.117 0.000 1.137 821 N HN -0.100 nan 8.380 nan 0.000 0.472 822 P HA 0.072 nan 4.420 nan 0.000 0.268 822 P C -0.215 176.992 177.300 -0.155 0.000 1.204 822 P CA 0.308 63.096 63.100 -0.521 0.000 0.768 822 P CB 0.767 31.925 31.700 -0.903 0.000 0.842 823 K N 4.913 125.196 120.400 -0.194 0.000 2.132 823 K HA 0.279 4.466 4.320 -0.222 0.000 0.241 823 K C -1.616 175.057 176.600 0.120 0.000 1.000 823 K CA -1.762 54.527 56.287 0.003 0.000 0.911 823 K CB -0.174 32.314 32.500 -0.020 0.000 1.093 823 K HN 0.171 nan 8.250 nan 0.000 0.460 824 P HA -0.259 nan 4.420 nan 0.000 0.216 824 P C 1.202 178.586 177.300 0.140 0.000 1.154 824 P CA 1.334 64.542 63.100 0.179 0.000 0.865 824 P CB -0.123 31.629 31.700 0.087 0.000 0.789 825 C N -2.908 116.431 119.300 0.065 0.000 2.422 825 C HA -0.156 4.171 4.460 -0.222 0.000 0.279 825 C C 2.585 177.531 174.990 -0.074 0.000 1.305 825 C CA 0.151 59.180 59.018 0.019 0.000 1.757 825 C CB -2.393 25.375 27.740 0.047 0.000 1.962 825 C HN 0.198 nan 8.230 nan 0.000 0.499 826 Y N 1.318 121.451 120.300 -0.279 0.000 2.145 826 Y HA -0.174 4.241 4.550 -0.225 0.000 0.286 826 Y C 2.469 178.128 175.900 -0.401 0.000 1.145 826 Y CA 2.055 59.867 58.100 -0.480 0.000 1.148 826 Y CB -0.757 37.214 38.460 -0.815 0.000 0.981 826 Y HN 0.366 nan 8.280 nan 0.000 0.507 827 Y N -0.292 119.977 120.300 -0.052 0.000 2.242 827 Y HA -0.168 4.250 4.550 -0.219 0.000 0.291 827 Y C 2.674 178.476 175.900 -0.164 0.000 1.137 827 Y CA 1.094 59.134 58.100 -0.100 0.000 1.181 827 Y CB -0.904 37.558 38.460 0.004 0.000 0.989 827 Y HN 0.246 nan 8.280 nan 0.000 0.527 828 A N 0.349 123.178 122.820 0.014 0.000 1.902 828 A HA -0.175 4.012 4.320 -0.222 0.000 0.217 828 A C 2.200 179.694 177.584 -0.151 0.000 1.181 828 A CA 1.794 53.806 52.037 -0.041 0.000 0.623 828 A CB -1.017 17.974 19.000 -0.016 0.000 0.818 828 A HN 0.500 nan 8.150 nan 0.000 0.443 829 I N -0.756 119.636 120.570 -0.295 0.000 2.202 829 I HA -0.244 3.793 4.170 -0.222 0.000 0.242 829 I C 2.545 178.410 176.117 -0.421 0.000 1.091 829 I CA 1.783 62.771 61.300 -0.520 0.000 1.368 829 I CB -0.247 37.259 38.000 -0.823 0.000 1.058 829 I HN 0.365 nan 8.210 nan 0.000 0.410 830 K N 1.226 121.369 120.400 -0.430 0.000 2.063 830 K HA -0.229 3.958 4.320 -0.222 0.000 0.208 830 K C 1.933 178.437 176.600 -0.161 0.000 1.048 830 K CA 1.680 57.770 56.287 -0.327 0.000 0.928 830 K CB -0.001 32.261 32.500 -0.396 0.000 0.713 830 K HN 0.333 nan 8.250 nan 0.000 0.442 831 E N -0.012 120.120 120.200 -0.113 0.000 2.058 831 E HA -0.191 4.026 4.350 -0.222 0.000 0.194 831 E C 2.015 178.588 176.600 -0.045 0.000 0.997 831 E CA 1.564 57.934 56.400 -0.052 0.000 0.801 831 E CB -0.048 29.636 29.700 -0.026 0.000 0.746 831 E HN 0.092 nan 8.360 nan 0.000 0.450 832 V N 1.566 121.447 119.914 -0.056 0.000 2.287 832 V HA -0.272 3.715 4.120 -0.222 0.000 0.248 832 V C 2.345 178.444 176.094 0.008 0.000 1.053 832 V CA 1.569 63.861 62.300 -0.013 0.000 1.027 832 V CB -0.482 31.349 31.823 0.013 0.000 0.646 832 V HN 0.260 nan 8.190 nan 0.000 0.447 833 L N -0.433 120.785 121.223 -0.008 0.000 2.012 833 L HA -0.234 3.972 4.340 -0.222 0.000 0.210 833 L C 2.587 179.459 176.870 0.003 0.000 1.073 833 L CA 1.876 56.729 54.840 0.022 0.000 0.748 833 L CB -0.671 41.389 42.059 0.002 0.000 0.891 833 L HN 0.380 nan 8.230 nan 0.000 0.431 834 E N -0.072 120.117 120.200 -0.018 0.000 2.110 834 E HA -0.270 3.947 4.350 -0.222 0.000 0.193 834 E C 2.186 178.783 176.600 -0.005 0.000 0.988 834 E CA 1.153 57.545 56.400 -0.013 0.000 0.804 834 E CB -0.034 29.655 29.700 -0.018 0.000 0.745 834 E HN 0.319 nan 8.360 nan 0.000 0.458 835 K N 1.051 121.449 120.400 -0.004 0.000 2.026 835 K HA -0.194 3.992 4.320 -0.222 0.000 0.208 835 K C 1.912 178.514 176.600 0.004 0.000 1.048 835 K CA 1.146 57.433 56.287 0.000 0.000 0.929 835 K CB 0.155 32.656 32.500 0.001 0.000 0.713 835 K HN -0.114 nan 8.250 nan 0.000 0.439 836 K N 0.925 121.332 120.400 0.011 0.000 2.057 836 K HA -0.116 4.070 4.320 -0.222 0.000 0.207 836 K C 2.186 178.790 176.600 0.007 0.000 1.049 836 K CA 1.257 57.552 56.287 0.013 0.000 0.931 836 K CB -0.407 32.109 32.500 0.026 0.000 0.714 836 K HN 0.319 nan 8.250 nan 0.000 0.440 837 I N 0.860 121.433 120.570 0.005 0.000 2.208 837 I HA -0.261 3.776 4.170 -0.222 0.000 0.245 837 I C 2.284 178.400 176.117 -0.002 0.000 1.097 837 I CA 1.241 62.541 61.300 0.000 0.000 1.363 837 I CB -0.165 37.834 38.000 -0.002 0.000 1.051 837 I HN 0.123 nan 8.210 nan 0.000 0.413 838 E N 1.007 121.206 120.200 -0.002 0.000 2.112 838 E HA -0.164 4.053 4.350 -0.222 0.000 0.190 838 E C 1.951 178.549 176.600 -0.002 0.000 0.979 838 E CA 0.980 57.379 56.400 -0.002 0.000 0.814 838 E CB 0.001 29.700 29.700 -0.002 0.000 0.762 838 E HN 0.382 nan 8.360 nan 0.000 0.460 839 E N 0.070 120.269 120.200 -0.001 0.000 2.265 839 E HA -0.132 4.084 4.350 -0.222 0.000 0.196 839 E C 0.575 177.174 176.600 -0.003 0.000 0.996 839 E CA 0.762 57.161 56.400 -0.002 0.000 0.832 839 E CB 0.059 29.758 29.700 -0.001 0.000 0.756 839 E HN 0.202 nan 8.360 nan 0.000 0.491 840 R N 0.000 120.498 120.500 -0.003 0.000 2.786 840 R HA 0.000 4.207 4.340 -0.222 0.000 0.208 840 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 840 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 840 R HN 0.000 nan 8.270 nan 0.000 0.535