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 1vbu_1_B 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 0.000 176.091 176.094 -0.005 0.000 1.182 517 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 517 V CB 0.000 31.825 31.823 0.003 0.000 1.184 518 S N 2.973 118.660 115.700 -0.021 0.000 2.669 518 S HA 0.685 5.153 4.470 -0.002 0.000 0.270 518 S C 1.153 175.717 174.600 -0.060 0.000 1.225 518 S CA -0.673 57.506 58.200 -0.034 0.000 0.991 518 S CB 1.612 64.769 63.200 -0.071 0.000 0.987 518 S HN 0.429 nan 8.310 nan 0.000 0.552 519 L N 0.807 121.979 121.223 -0.084 0.000 2.046 519 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 519 L C 3.002 179.876 176.870 0.008 0.000 1.077 519 L CA 1.752 56.555 54.840 -0.062 0.000 0.747 519 L CB -0.644 41.395 42.059 -0.033 0.000 0.896 519 L HN 0.821 nan 8.230 nan 0.000 0.432 520 R N 0.390 120.884 120.500 -0.009 0.000 2.115 520 R HA -0.161 4.177 4.340 -0.002 0.000 0.230 520 R C 1.754 178.058 176.300 0.007 0.000 1.111 520 R CA 1.420 57.542 56.100 0.036 0.000 0.976 520 R CB -0.536 29.782 30.300 0.030 0.000 0.870 520 R HN 0.401 nan 8.270 nan 0.000 0.445 521 E N 1.237 121.426 120.200 -0.017 0.000 2.072 521 E HA -0.099 4.249 4.350 -0.002 0.000 0.191 521 E C 2.106 178.696 176.600 -0.016 0.000 0.985 521 E CA 1.251 57.639 56.400 -0.020 0.000 0.801 521 E CB -0.088 29.597 29.700 -0.025 0.000 0.750 521 E HN 0.353 nan 8.360 nan 0.000 0.452 522 L N 0.481 121.696 121.223 -0.013 0.000 2.109 522 L HA -0.106 4.232 4.340 -0.002 0.000 0.207 522 L C 2.568 179.443 176.870 0.008 0.000 1.086 522 L CA 0.757 55.593 54.840 -0.007 0.000 0.760 522 L CB -0.431 41.619 42.059 -0.015 0.000 0.910 522 L HN 0.131 nan 8.230 nan 0.000 0.437 523 A N 1.091 123.927 122.820 0.026 0.000 1.877 523 A HA -0.232 4.087 4.320 -0.002 0.000 0.216 523 A C 2.190 179.748 177.584 -0.044 0.000 1.186 523 A CA 1.813 53.866 52.037 0.028 0.000 0.620 523 A CB -0.560 18.484 19.000 0.073 0.000 0.822 523 A HN 0.611 nan 8.150 nan 0.000 0.443 524 E N 0.175 120.338 120.200 -0.061 0.000 2.204 524 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 524 E C 1.650 178.209 176.600 -0.068 0.000 0.990 524 E CA 1.314 57.656 56.400 -0.097 0.000 0.821 524 E CB -0.296 29.358 29.700 -0.075 0.000 0.750 524 E HN 0.610 nan 8.360 nan 0.000 0.477 525 K N 0.417 120.793 120.400 -0.040 0.000 2.366 525 K HA 0.062 4.380 4.320 -0.002 0.000 0.198 525 K C 1.645 178.229 176.600 -0.027 0.000 1.044 525 K CA 0.562 56.831 56.287 -0.029 0.000 0.973 525 K CB 0.158 32.647 32.500 -0.019 0.000 0.767 525 K HN 0.188 nan 8.250 nan 0.000 0.475 526 L N 0.554 121.760 121.223 -0.028 0.000 2.640 526 L HA 0.099 4.438 4.340 -0.002 0.000 0.230 526 L C 0.328 177.172 176.870 -0.043 0.000 1.123 526 L CA -0.240 54.587 54.840 -0.021 0.000 0.900 526 L CB -0.069 41.993 42.059 0.004 0.000 1.146 526 L HN 0.265 nan 8.230 nan 0.000 0.484 527 N N 1.777 120.432 118.700 -0.076 0.000 2.758 527 N HA -0.197 4.541 4.740 -0.002 0.000 0.248 527 N C -0.506 174.915 175.510 -0.148 0.000 1.076 527 N CA 1.025 54.007 53.050 -0.114 0.000 0.696 527 N CB -0.763 37.684 38.487 -0.067 0.000 0.979 527 N HN 0.579 nan 8.380 nan 0.000 0.550 528 I N -3.826 116.639 120.570 -0.175 0.000 3.264 528 I HA 0.633 4.801 4.170 -0.002 0.000 0.315 528 I C -0.944 175.037 176.117 -0.225 0.000 1.154 528 I CA -1.065 60.156 61.300 -0.131 0.000 0.962 528 I CB 1.480 39.474 38.000 -0.009 0.000 1.265 528 I HN -0.152 nan 8.210 nan 0.000 0.463 529 Y N 2.099 122.452 120.300 0.089 0.000 2.409 529 Y HA 0.735 5.284 4.550 -0.002 0.000 0.339 529 Y C -0.300 175.713 175.900 0.188 0.000 1.033 529 Y CA -0.720 57.462 58.100 0.137 0.000 1.094 529 Y CB 1.961 40.505 38.460 0.140 0.000 1.210 529 Y HN 0.305 nan 8.280 nan 0.000 0.456 530 I N 2.271 123.085 120.570 0.406 0.000 2.447 530 I HA 0.685 4.854 4.170 -0.002 0.000 0.287 530 I C 0.145 176.589 176.117 0.546 0.000 1.023 530 I CA -0.288 61.288 61.300 0.461 0.000 1.083 530 I CB 1.801 40.092 38.000 0.485 0.000 1.245 530 I HN 0.818 nan 8.210 nan 0.000 0.434 531 G N 4.994 114.053 108.800 0.431 0.000 2.947 531 G HA2 0.798 4.756 3.960 -0.002 0.000 0.293 531 G HA3 0.798 4.756 3.960 -0.002 0.000 0.293 531 G C -1.493 173.395 174.900 -0.021 0.000 1.243 531 G CA -0.399 44.861 45.100 0.268 0.000 0.802 531 G HN 0.493 nan 8.290 nan 0.000 0.560 532 F N -1.984 117.769 119.950 -0.329 0.000 2.789 532 F HA 0.893 5.419 4.527 -0.002 0.000 0.319 532 F C -0.476 175.236 175.800 -0.147 0.000 1.168 532 F CA -1.832 56.010 58.000 -0.263 0.000 0.934 532 F CB 1.314 40.028 39.000 -0.476 0.000 1.375 532 F HN 0.875 nan 8.300 nan 0.000 0.480 533 A N 1.055 123.653 122.820 -0.371 0.000 2.288 533 A HA 0.837 5.156 4.320 -0.002 0.000 0.320 533 A C -0.582 176.719 177.584 -0.472 0.000 1.217 533 A CA -0.322 51.266 52.037 -0.748 0.000 0.840 533 A CB 0.224 18.340 19.000 -1.474 0.000 1.179 533 A HN 1.579 nan 8.150 nan 0.000 0.504 534 A N 3.155 125.696 122.820 -0.466 0.000 2.309 534 A HA 0.542 4.860 4.320 -0.002 0.000 0.290 534 A C 0.313 177.970 177.584 0.121 0.000 1.206 534 A CA -0.383 51.660 52.037 0.010 0.000 0.850 534 A CB -0.072 18.945 19.000 0.029 0.000 1.118 534 A HN 1.069 nan 8.150 nan 0.000 0.523 535 I N 2.258 122.890 120.570 0.102 0.000 2.892 535 I HA -0.038 4.131 4.170 -0.002 0.000 0.287 535 I C 0.114 176.230 176.117 -0.001 0.000 1.205 535 I CA -0.377 60.887 61.300 -0.060 0.000 1.409 535 I CB 0.404 38.223 38.000 -0.302 0.000 1.367 535 I HN 0.658 nan 8.210 nan 0.000 0.597 536 N N 5.134 123.790 118.700 -0.072 0.000 2.356 536 N HA -0.069 4.670 4.740 -0.002 0.000 0.252 536 N C -0.274 174.955 175.510 -0.467 0.000 1.241 536 N CA 0.657 53.640 53.050 -0.113 0.000 0.861 536 N CB -0.358 38.075 38.487 -0.089 0.000 1.075 536 N HN 0.619 nan 8.380 nan 0.000 0.461 537 N N 0.355 118.504 118.700 -0.918 0.000 2.707 537 N HA -0.258 4.480 4.740 -0.002 0.000 0.253 537 N C 0.304 174.825 175.510 -1.648 0.000 0.998 537 N CA 0.444 52.308 53.050 -1.978 0.000 0.751 537 N CB -1.352 36.481 38.487 -1.091 0.000 0.920 537 N HN 0.589 nan 8.380 nan 0.000 0.539 538 F N -1.405 117.865 119.950 -1.134 0.000 2.333 538 F HA -0.054 4.472 4.527 -0.002 0.000 0.300 538 F C 1.875 177.343 175.800 -0.552 0.000 1.083 538 F CA 0.446 57.958 58.000 -0.814 0.000 1.395 538 F CB -0.893 37.738 39.000 -0.615 0.000 1.056 538 F HN 0.391 nan 8.300 nan 0.000 0.529 539 W N 0.172 121.038 121.300 -0.723 0.000 2.937 539 W HA 0.314 4.973 4.660 -0.002 0.000 0.245 539 W C 1.094 177.485 176.519 -0.214 0.000 1.306 539 W CA 0.515 57.633 57.345 -0.380 0.000 1.470 539 W CB -1.099 28.062 29.460 -0.499 0.000 1.132 539 W HN -0.044 nan 8.180 nan 0.000 0.675 540 S N 0.714 116.050 115.700 -0.606 0.000 2.603 540 S HA 0.254 4.723 4.470 -0.002 0.000 0.232 540 S C 0.705 175.148 174.600 -0.261 0.000 1.016 540 S CA -0.596 57.396 58.200 -0.346 0.000 0.976 540 S CB -0.086 62.861 63.200 -0.422 0.000 0.921 540 S HN 0.062 nan 8.310 nan 0.000 0.516 541 L N 2.160 123.209 121.223 -0.291 0.000 2.482 541 L HA 0.066 4.405 4.340 -0.002 0.000 0.273 541 L C 1.878 178.713 176.870 -0.058 0.000 1.228 541 L CA -0.176 54.544 54.840 -0.200 0.000 0.827 541 L CB 0.293 42.193 42.059 -0.266 0.000 1.099 541 L HN 0.296 nan 8.230 nan 0.000 0.494 542 S N -0.241 115.462 115.700 0.005 0.000 2.419 542 S HA -0.146 4.323 4.470 -0.002 0.000 0.233 542 S C 0.716 175.358 174.600 0.071 0.000 1.016 542 S CA 1.049 59.273 58.200 0.040 0.000 0.974 542 S CB -0.305 62.930 63.200 0.059 0.000 0.786 542 S HN 0.835 nan 8.310 nan 0.000 0.492 543 D N 0.315 120.785 120.400 0.116 0.000 2.891 543 D HA 0.563 5.202 4.640 -0.002 0.000 0.312 543 D C 1.077 177.465 176.300 0.147 0.000 1.354 543 D CA 0.099 54.188 54.000 0.147 0.000 0.838 543 D CB 0.159 41.105 40.800 0.243 0.000 1.117 543 D HN 0.284 nan 8.370 nan 0.000 0.473 544 A N 1.392 124.263 122.820 0.085 0.000 1.917 544 A HA -0.295 4.024 4.320 -0.002 0.000 0.219 544 A C 2.099 179.779 177.584 0.160 0.000 1.182 544 A CA 2.080 54.176 52.037 0.099 0.000 0.633 544 A CB -0.495 18.536 19.000 0.052 0.000 0.819 544 A HN 0.439 nan 8.150 nan 0.000 0.448 545 E N 0.359 120.625 120.200 0.110 0.000 2.077 545 E HA -0.234 4.114 4.350 -0.002 0.000 0.193 545 E C 1.800 178.424 176.600 0.041 0.000 0.989 545 E CA 1.871 58.325 56.400 0.090 0.000 0.800 545 E CB -0.307 29.429 29.700 0.059 0.000 0.746 545 E HN 0.449 nan 8.360 nan 0.000 0.452 546 K N -0.144 120.247 120.400 -0.015 0.000 2.057 546 K HA -0.150 4.169 4.320 -0.002 0.000 0.206 546 K C 2.089 178.525 176.600 -0.273 0.000 1.050 546 K CA 1.447 57.613 56.287 -0.201 0.000 0.935 546 K CB -0.904 31.411 32.500 -0.309 0.000 0.715 546 K HN 0.358 nan 8.250 nan 0.000 0.439 547 Y N 0.635 120.827 120.300 -0.180 0.000 2.128 547 Y HA -0.186 4.363 4.550 -0.002 0.000 0.284 547 Y C 1.889 177.828 175.900 0.065 0.000 1.154 547 Y CA 2.349 60.479 58.100 0.051 0.000 1.149 547 Y CB -0.129 38.450 38.460 0.200 0.000 0.976 547 Y HN 0.030 nan 8.280 nan 0.000 0.505 548 M N -0.451 119.311 119.600 0.269 0.000 2.229 548 M HA -0.149 4.330 4.480 -0.002 0.000 0.264 548 M C 2.056 178.429 176.300 0.122 0.000 1.063 548 M CA 1.830 57.260 55.300 0.217 0.000 1.114 548 M CB -0.272 32.534 32.600 0.342 0.000 1.387 548 M HN 0.228 nan 8.290 nan 0.000 0.420 549 E N 0.722 120.921 120.200 -0.002 0.000 2.047 549 E HA -0.108 4.240 4.350 -0.002 0.000 0.191 549 E C 1.772 178.233 176.600 -0.233 0.000 0.987 549 E CA 1.395 57.743 56.400 -0.086 0.000 0.799 549 E CB -0.322 29.317 29.700 -0.102 0.000 0.752 549 E HN 0.242 nan 8.360 nan 0.000 0.449 550 V N 1.112 120.807 119.914 -0.366 0.000 2.343 550 V HA -0.250 3.868 4.120 -0.002 0.000 0.247 550 V C 2.426 178.054 176.094 -0.776 0.000 1.051 550 V CA 1.821 63.774 62.300 -0.577 0.000 1.036 550 V CB -1.065 30.368 31.823 -0.649 0.000 0.654 550 V HN 0.446 nan 8.190 nan 0.000 0.451 551 A N 1.538 123.885 122.820 -0.788 0.000 1.858 551 A HA -0.259 4.060 4.320 -0.002 0.000 0.216 551 A C 2.355 179.725 177.584 -0.355 0.000 1.190 551 A CA 2.183 53.722 52.037 -0.830 0.000 0.617 551 A CB -0.554 18.011 19.000 -0.725 0.000 0.827 551 A HN 0.703 nan 8.150 nan 0.000 0.443 552 R N -0.654 119.767 120.500 -0.132 0.000 2.148 552 R HA -0.021 4.318 4.340 -0.002 0.000 0.227 552 R C 2.198 178.388 176.300 -0.182 0.000 1.103 552 R CA 1.360 57.395 56.100 -0.108 0.000 0.983 552 R CB -0.409 29.836 30.300 -0.091 0.000 0.874 552 R HN 0.494 nan 8.270 nan 0.000 0.451 553 R N 0.616 120.957 120.500 -0.264 0.000 2.090 553 R HA -0.051 4.288 4.340 -0.002 0.000 0.228 553 R C 1.218 177.326 176.300 -0.321 0.000 1.110 553 R CA 1.429 57.377 56.100 -0.253 0.000 0.973 553 R CB 0.217 30.365 30.300 -0.253 0.000 0.869 553 R HN 0.294 nan 8.270 nan 0.000 0.440 554 E N -0.771 119.076 120.200 -0.587 0.000 2.307 554 E HA 0.071 4.420 4.350 -0.002 0.000 0.195 554 E C -0.092 176.040 176.600 -0.780 0.000 0.975 554 E CA 0.394 56.312 56.400 -0.802 0.000 0.878 554 E CB 0.390 29.310 29.700 -1.300 0.000 0.845 554 E HN 0.162 nan 8.360 nan 0.000 0.488 555 F N 1.522 121.434 119.950 -0.065 0.000 2.556 555 F HA 0.288 4.813 4.527 -0.003 0.000 0.327 555 F C 1.046 176.928 175.800 0.137 0.000 1.059 555 F CA -1.145 56.906 58.000 0.085 0.000 0.953 555 F CB 0.948 40.052 39.000 0.173 0.000 1.227 555 F HN -0.195 nan 8.300 nan 0.000 0.478 556 N N 1.091 120.044 118.700 0.421 0.000 2.241 556 N HA 0.269 5.007 4.740 -0.002 0.000 0.238 556 N C -0.887 174.838 175.510 0.358 0.000 1.244 556 N CA 0.084 53.334 53.050 0.334 0.000 0.880 556 N CB 1.133 39.790 38.487 0.283 0.000 1.179 556 N HN 0.676 nan 8.380 nan 0.000 0.513 557 I N -0.150 120.625 120.570 0.341 0.000 2.644 557 I HA 0.472 4.641 4.170 -0.002 0.000 0.291 557 I C -2.063 174.117 176.117 0.105 0.000 1.180 557 I CA -1.023 60.380 61.300 0.171 0.000 1.040 557 I CB 2.192 40.272 38.000 0.132 0.000 1.255 557 I HN 0.024 nan 8.210 nan 0.000 0.422 558 L N 6.676 127.875 121.223 -0.040 0.000 2.386 558 L HA 0.684 5.022 4.340 -0.002 0.000 0.271 558 L C -1.273 175.423 176.870 -0.291 0.000 0.993 558 L CA -0.053 54.611 54.840 -0.293 0.000 0.819 558 L CB 2.279 44.239 42.059 -0.166 0.000 1.294 558 L HN 0.598 nan 8.230 nan 0.000 0.414 559 T N 4.720 119.007 114.554 -0.444 0.000 2.809 559 T HA 0.446 4.794 4.350 -0.002 0.000 0.284 559 T C -2.688 171.743 174.700 -0.449 0.000 0.992 559 T CA -1.136 60.720 62.100 -0.407 0.000 0.957 559 T CB 1.736 70.344 68.868 -0.435 0.000 0.942 559 T HN 0.372 nan 8.240 nan 0.000 0.439 560 P HA 0.174 nan 4.420 nan 0.000 0.271 560 P C 0.786 177.883 177.300 -0.340 0.000 1.233 560 P CA -0.111 62.701 63.100 -0.479 0.000 0.764 560 P CB 0.713 32.022 31.700 -0.652 0.000 0.825 561 E N 3.397 123.375 120.200 -0.369 0.000 2.085 561 E HA -0.259 4.090 4.350 -0.002 0.000 0.194 561 E C 0.305 176.898 176.600 -0.012 0.000 0.994 561 E CA 1.853 58.011 56.400 -0.404 0.000 0.801 561 E CB 0.095 29.514 29.700 -0.469 0.000 0.743 561 E HN 0.458 nan 8.360 nan 0.000 0.453 562 N N -1.826 116.881 118.700 0.012 0.000 2.149 562 N HA 0.053 4.792 4.740 -0.002 0.000 0.229 562 N C 0.541 176.118 175.510 0.111 0.000 1.284 562 N CA -0.148 52.973 53.050 0.118 0.000 0.864 562 N CB 0.497 39.059 38.487 0.124 0.000 1.169 562 N HN -0.040 nan 8.380 nan 0.000 0.478 563 Q N 0.167 119.993 119.800 0.043 0.000 2.515 563 Q HA 0.172 4.511 4.340 -0.002 0.000 0.214 563 Q C 0.835 176.906 176.000 0.118 0.000 0.971 563 Q CA 0.670 56.532 55.803 0.099 0.000 0.952 563 Q CB 0.030 28.885 28.738 0.196 0.000 0.999 563 Q HN 0.452 nan 8.270 nan 0.000 0.524 564 M N -0.570 119.093 119.600 0.104 0.000 2.313 564 M HA 0.128 4.607 4.480 -0.002 0.000 0.273 564 M C -0.130 176.321 176.300 0.252 0.000 1.049 564 M CA 0.086 55.499 55.300 0.187 0.000 1.004 564 M CB 0.786 33.462 32.600 0.127 0.000 1.461 564 M HN -0.063 nan 8.290 nan 0.000 0.514 565 K N -0.343 120.197 120.400 0.234 0.000 2.219 565 K HA -0.014 4.304 4.320 -0.002 0.000 0.258 565 K C 0.226 177.049 176.600 0.373 0.000 1.008 565 K CA -0.315 56.155 56.287 0.304 0.000 0.928 565 K CB 0.722 33.402 32.500 0.300 0.000 0.983 565 K HN 0.069 nan 8.250 nan 0.000 0.484 566 W N 1.906 123.330 121.300 0.207 0.000 2.290 566 W HA -0.287 4.372 4.660 -0.002 0.000 0.328 566 W C 1.968 178.587 176.519 0.168 0.000 1.272 566 W CA 2.231 59.681 57.345 0.176 0.000 1.262 566 W CB -0.678 28.771 29.460 -0.019 0.000 1.151 566 W HN 0.800 nan 8.180 nan 0.000 0.473 567 D N -2.090 118.530 120.400 0.366 0.000 2.265 567 D HA -0.144 4.495 4.640 -0.002 0.000 0.208 567 D C 1.620 178.049 176.300 0.214 0.000 0.977 567 D CA 2.085 56.229 54.000 0.241 0.000 0.871 567 D CB -1.235 39.657 40.800 0.153 0.000 0.925 567 D HN 0.141 nan 8.370 nan 0.000 0.485 568 T N -0.007 114.678 114.554 0.218 0.000 2.953 568 T HA 0.190 4.538 4.350 -0.002 0.000 0.247 568 T C 1.912 176.705 174.700 0.157 0.000 1.029 568 T CA 0.087 62.293 62.100 0.176 0.000 1.144 568 T CB -0.029 68.945 68.868 0.177 0.000 0.870 568 T HN 0.107 nan 8.240 nan 0.000 0.446 569 I N -0.148 120.532 120.570 0.184 0.000 2.761 569 I HA 0.023 4.192 4.170 -0.002 0.000 0.261 569 I C 0.831 176.966 176.117 0.030 0.000 1.198 569 I CA 1.018 62.381 61.300 0.105 0.000 1.482 569 I CB 0.295 38.416 38.000 0.202 0.000 1.100 569 I HN 0.316 nan 8.210 nan 0.000 0.445 570 H N 1.196 120.277 119.070 0.019 0.000 2.511 570 H HA 0.236 4.790 4.556 -0.003 0.000 0.228 570 H C -1.948 173.499 175.328 0.200 0.000 1.424 570 H CA -1.588 54.396 56.048 -0.106 0.000 1.321 570 H CB 0.814 30.571 29.762 -0.009 0.000 1.720 570 H HN 0.054 nan 8.280 nan 0.000 0.512 571 P HA -0.144 nan 4.420 nan 0.000 0.218 571 P C -0.117 177.322 177.300 0.231 0.000 1.148 571 P CA 1.111 64.351 63.100 0.233 0.000 0.822 571 P CB 0.835 32.602 31.700 0.112 0.000 0.784 572 E N -1.819 118.341 120.200 -0.066 0.000 2.369 572 E HA 0.291 4.639 4.350 -0.002 0.000 0.270 572 E C 0.781 176.675 176.600 -1.176 0.000 0.909 572 E CA -0.857 55.232 56.400 -0.518 0.000 0.775 572 E CB 1.944 31.482 29.700 -0.271 0.000 1.270 572 E HN -0.242 nan 8.360 nan 0.000 0.445 573 R N 0.959 120.347 120.500 -1.853 0.000 2.119 573 R HA -0.182 4.156 4.340 -0.002 0.000 0.246 573 R C 0.278 176.198 176.300 -0.633 0.000 1.146 573 R CA 2.053 57.046 56.100 -1.844 0.000 0.962 573 R CB 0.137 29.830 30.300 -1.011 0.000 0.863 573 R HN 0.428 nan 8.270 nan 0.000 0.442 574 D N -0.729 119.442 120.400 -0.383 0.000 2.501 574 D HA 0.093 4.731 4.640 -0.002 0.000 0.226 574 D C -0.423 175.815 176.300 -0.103 0.000 1.198 574 D CA 0.056 53.971 54.000 -0.141 0.000 0.830 574 D CB 0.446 41.189 40.800 -0.095 0.000 1.014 574 D HN 0.145 nan 8.370 nan 0.000 0.496 575 R N 0.326 120.708 120.500 -0.197 0.000 2.575 575 R HA 0.395 4.733 4.340 -0.002 0.000 0.293 575 R C -1.639 174.482 176.300 -0.297 0.000 0.983 575 R CA -0.502 55.514 56.100 -0.142 0.000 0.887 575 R CB 1.394 31.629 30.300 -0.107 0.000 1.184 575 R HN -0.197 nan 8.270 nan 0.000 0.445 576 Y N 1.621 121.777 120.300 -0.241 0.000 2.429 576 Y HA 0.332 4.880 4.550 -0.003 0.000 0.342 576 Y C -0.046 175.546 175.900 -0.513 0.000 1.004 576 Y CA -0.675 57.126 58.100 -0.499 0.000 1.075 576 Y CB 2.286 40.234 38.460 -0.854 0.000 1.214 576 Y HN 0.531 nan 8.280 nan 0.000 0.455 577 N N 2.908 121.374 118.700 -0.389 0.000 2.623 577 N HA 0.237 4.976 4.740 -0.002 0.000 0.256 577 N C -0.935 174.441 175.510 -0.224 0.000 1.045 577 N CA -0.285 52.633 53.050 -0.220 0.000 0.863 577 N CB 0.426 38.884 38.487 -0.048 0.000 1.182 577 N HN 0.544 nan 8.380 nan 0.000 0.523 578 F N 1.131 121.099 119.950 0.030 0.000 2.765 578 F HA 0.151 4.675 4.527 -0.004 0.000 0.302 578 F C 2.251 178.146 175.800 0.158 0.000 1.111 578 F CA -0.006 58.033 58.000 0.065 0.000 1.359 578 F CB 0.078 38.931 39.000 -0.245 0.000 1.097 578 F HN 0.395 nan 8.300 nan 0.000 0.577 579 T N 2.134 116.834 114.554 0.243 0.000 2.597 579 T HA -0.182 4.166 4.350 -0.002 0.000 0.267 579 T C -0.119 174.686 174.700 0.175 0.000 1.053 579 T CA 1.961 64.167 62.100 0.177 0.000 1.165 579 T CB -1.419 67.519 68.868 0.116 0.000 0.863 579 T HN 0.188 nan 8.240 nan 0.000 0.427 580 P HA 0.043 nan 4.420 nan 0.000 0.216 580 P C 1.545 179.090 177.300 0.408 0.000 1.153 580 P CA 1.439 64.736 63.100 0.329 0.000 0.844 580 P CB -0.242 31.709 31.700 0.419 0.000 0.787 581 A N 0.877 123.942 122.820 0.408 0.000 1.940 581 A HA -0.197 4.121 4.320 -0.002 0.000 0.219 581 A C 2.264 180.068 177.584 0.367 0.000 1.176 581 A CA 1.540 53.803 52.037 0.376 0.000 0.631 581 A CB -1.138 18.103 19.000 0.402 0.000 0.814 581 A HN 0.095 nan 8.150 nan 0.000 0.446 582 E N -0.321 120.129 120.200 0.417 0.000 2.153 582 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 582 E C 1.929 178.608 176.600 0.132 0.000 0.988 582 E CA 1.337 57.941 56.400 0.340 0.000 0.811 582 E CB -0.168 29.700 29.700 0.280 0.000 0.746 582 E HN 0.522 nan 8.360 nan 0.000 0.466 583 K N 0.126 120.501 120.400 -0.041 0.000 2.057 583 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 583 K C 2.009 178.567 176.600 -0.070 0.000 1.050 583 K CA 1.074 57.134 56.287 -0.378 0.000 0.935 583 K CB -0.170 31.542 32.500 -1.314 0.000 0.715 583 K HN 0.263 nan 8.250 nan 0.000 0.439 584 H N -0.842 118.319 119.070 0.151 0.000 2.326 584 H HA -0.074 4.481 4.556 -0.003 0.000 0.301 584 H C 2.009 177.500 175.328 0.272 0.000 1.081 584 H CA 1.735 58.016 56.048 0.388 0.000 1.334 584 H CB -0.024 29.908 29.762 0.284 0.000 1.385 584 H HN -0.025 nan 8.280 nan 0.000 0.504 585 V N 1.366 121.439 119.914 0.264 0.000 2.343 585 V HA -0.206 3.913 4.120 -0.002 0.000 0.247 585 V C 2.194 178.384 176.094 0.161 0.000 1.051 585 V CA 1.679 64.069 62.300 0.150 0.000 1.036 585 V CB -0.378 31.514 31.823 0.116 0.000 0.654 585 V HN 0.434 nan 8.190 nan 0.000 0.451 586 E N -0.672 119.625 120.200 0.162 0.000 2.106 586 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 586 E C 2.043 178.744 176.600 0.169 0.000 0.984 586 E CA 1.435 57.908 56.400 0.122 0.000 0.806 586 E CB -0.210 29.531 29.700 0.069 0.000 0.750 586 E HN 0.639 nan 8.360 nan 0.000 0.458 587 F N 1.664 121.696 119.950 0.138 0.000 2.134 587 F HA -0.152 4.373 4.527 -0.003 0.000 0.299 587 F C 2.233 178.123 175.800 0.150 0.000 1.097 587 F CA 1.395 59.513 58.000 0.197 0.000 1.264 587 F CB -0.307 38.934 39.000 0.401 0.000 1.001 587 F HN -0.069 nan 8.300 nan 0.000 0.479 588 A N 0.272 123.212 122.820 0.201 0.000 1.877 588 A HA -0.217 4.101 4.320 -0.002 0.000 0.216 588 A C 2.122 179.691 177.584 -0.025 0.000 1.186 588 A CA 1.965 54.042 52.037 0.068 0.000 0.620 588 A CB -0.972 18.101 19.000 0.120 0.000 0.822 588 A HN 0.565 nan 8.150 nan 0.000 0.443 589 E N -0.771 119.434 120.200 0.008 0.000 2.077 589 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 589 E C 2.017 178.593 176.600 -0.040 0.000 0.989 589 E CA 1.225 57.622 56.400 -0.006 0.000 0.800 589 E CB -0.148 29.562 29.700 0.017 0.000 0.746 589 E HN 0.821 nan 8.360 nan 0.000 0.452 590 E N 0.603 120.762 120.200 -0.068 0.000 2.274 590 E HA -0.102 4.246 4.350 -0.002 0.000 0.194 590 E C 0.872 177.383 176.600 -0.147 0.000 0.996 590 E CA 0.558 56.905 56.400 -0.089 0.000 0.840 590 E CB 0.244 29.901 29.700 -0.071 0.000 0.772 590 E HN 0.125 nan 8.360 nan 0.000 0.491 591 N N 1.223 119.785 118.700 -0.231 0.000 2.275 591 N HA -0.016 4.723 4.740 -0.002 0.000 0.236 591 N C -0.696 174.745 175.510 -0.115 0.000 1.154 591 N CA 0.208 53.115 53.050 -0.238 0.000 0.866 591 N CB 0.764 38.962 38.487 -0.480 0.000 1.093 591 N HN 0.087 nan 8.380 nan 0.000 0.515 592 D N 0.940 121.303 120.400 -0.061 0.000 2.723 592 D HA -0.182 4.457 4.640 -0.002 0.000 0.236 592 D C -0.653 175.674 176.300 0.046 0.000 1.138 592 D CA 0.918 54.917 54.000 -0.002 0.000 0.676 592 D CB -1.063 39.739 40.800 0.002 0.000 1.069 592 D HN 0.350 nan 8.370 nan 0.000 0.430 593 M N 0.474 120.099 119.600 0.042 0.000 2.508 593 M HA 0.483 4.962 4.480 -0.002 0.000 0.327 593 M C 0.859 177.193 176.300 0.057 0.000 1.160 593 M CA -1.226 54.134 55.300 0.100 0.000 0.980 593 M CB 1.936 34.615 32.600 0.131 0.000 1.693 593 M HN 0.108 nan 8.290 nan 0.000 0.452 594 I N -0.436 120.150 120.570 0.028 0.000 2.797 594 I HA 0.669 4.838 4.170 -0.002 0.000 0.310 594 I C -0.654 175.401 176.117 -0.103 0.000 0.990 594 I CA -1.022 60.230 61.300 -0.080 0.000 1.228 594 I CB 1.075 38.932 38.000 -0.239 0.000 1.406 594 I HN 0.311 nan 8.210 nan 0.000 0.534 595 V N 2.990 122.816 119.914 -0.146 0.000 2.483 595 V HA 0.289 4.408 4.120 -0.002 0.000 0.295 595 V C -0.413 175.532 176.094 -0.248 0.000 1.035 595 V CA -0.453 61.738 62.300 -0.182 0.000 0.896 595 V CB 1.140 32.836 31.823 -0.212 0.000 0.986 595 V HN 0.786 nan 8.190 nan 0.000 0.447 596 H N 2.911 121.761 119.070 -0.367 0.000 2.638 596 H HA 0.569 5.123 4.556 -0.003 0.000 0.303 596 H C 0.408 175.438 175.328 -0.496 0.000 1.034 596 H CA -0.635 55.167 56.048 -0.410 0.000 1.225 596 H CB 1.048 30.634 29.762 -0.292 0.000 1.394 596 H HN 0.864 nan 8.280 nan 0.000 0.477 597 G N 3.368 111.806 108.800 -0.602 0.000 2.442 597 G HA2 0.123 4.081 3.960 -0.002 0.000 0.249 597 G HA3 0.123 4.081 3.960 -0.002 0.000 0.249 597 G C -1.019 173.755 174.900 -0.209 0.000 1.263 597 G CA -0.105 44.370 45.100 -1.041 0.000 0.846 597 G HN 0.844 nan 8.290 nan 0.000 0.555 598 H N 0.204 119.204 119.070 -0.117 0.000 3.179 598 H HA 0.478 5.033 4.556 -0.002 0.000 0.331 598 H C -1.666 173.731 175.328 0.115 0.000 1.013 598 H CA -0.316 55.732 56.048 0.001 0.000 1.430 598 H CB 2.029 31.666 29.762 -0.208 0.000 1.895 598 H HN 0.673 nan 8.280 nan 0.000 0.468 599 T N 4.531 118.998 114.554 -0.144 0.000 2.916 599 T HA 0.323 4.671 4.350 -0.002 0.000 0.305 599 T C 0.982 175.765 174.700 0.139 0.000 1.119 599 T CA -0.635 61.416 62.100 -0.083 0.000 1.008 599 T CB 1.417 69.975 68.868 -0.518 0.000 1.129 599 T HN 0.554 nan 8.240 nan 0.000 0.480 600 L N 2.528 123.813 121.223 0.104 0.000 2.131 600 L HA 0.296 4.635 4.340 -0.002 0.000 0.206 600 L C 0.213 177.263 176.870 0.300 0.000 1.087 600 L CA 0.529 55.430 54.840 0.103 0.000 0.767 600 L CB 0.127 42.092 42.059 -0.158 0.000 0.917 600 L HN 0.367 nan 8.230 nan 0.000 0.441 601 V N -1.196 118.807 119.914 0.148 0.000 2.482 601 V HA 0.395 4.514 4.120 -0.002 0.000 0.295 601 V C -1.353 174.859 176.094 0.196 0.000 1.026 601 V CA -0.621 61.690 62.300 0.019 0.000 0.856 601 V CB 2.050 33.767 31.823 -0.177 0.000 1.001 601 V HN 0.203 nan 8.190 nan 0.000 0.424 602 W N 4.755 126.059 121.300 0.007 0.000 3.066 602 W HA 0.516 5.174 4.660 -0.003 0.000 0.330 602 W C 0.724 177.363 176.519 0.201 0.000 1.253 602 W CA -0.783 56.623 57.345 0.102 0.000 1.187 602 W CB 1.404 30.852 29.460 -0.020 0.000 1.434 602 W HN 0.739 nan 8.180 nan 0.000 0.572 603 H N 0.183 119.168 119.070 -0.141 0.000 2.563 603 H HA 0.313 4.867 4.556 -0.003 0.000 0.264 603 H C -0.363 174.598 175.328 -0.613 0.000 0.957 603 H CA 0.353 56.223 56.048 -0.296 0.000 1.173 603 H CB 0.069 29.727 29.762 -0.173 0.000 1.420 603 H HN 0.133 nan 8.280 nan 0.000 0.551 604 N N 1.397 119.102 118.700 -1.659 0.000 2.459 604 N HA 0.082 4.821 4.740 -0.002 0.000 0.288 604 N C -0.015 175.007 175.510 -0.813 0.000 1.186 604 N CA -0.375 51.864 53.050 -1.352 0.000 0.917 604 N CB 1.307 38.676 38.487 -1.862 0.000 1.219 604 N HN 0.170 nan 8.380 nan 0.000 0.525 605 Q N -0.338 119.198 119.800 -0.440 0.000 2.453 605 Q HA -0.192 4.146 4.340 -0.002 0.000 0.294 605 Q C -0.916 175.018 176.000 -0.109 0.000 1.295 605 Q CA 0.501 56.214 55.803 -0.151 0.000 0.853 605 Q CB -1.364 27.406 28.738 0.053 0.000 1.193 605 Q HN 0.449 nan 8.270 nan 0.000 0.461 606 L N 1.115 122.194 121.223 -0.240 0.000 2.343 606 L HA 0.535 4.874 4.340 -0.002 0.000 0.275 606 L C -1.352 175.369 176.870 -0.249 0.000 1.056 606 L CA -2.033 52.617 54.840 -0.317 0.000 0.804 606 L CB 0.531 42.277 42.059 -0.522 0.000 1.203 606 L HN 0.010 nan 8.230 nan 0.000 0.440 607 P HA 0.053 nan 4.420 nan 0.000 0.274 607 P C 0.528 177.685 177.300 -0.238 0.000 1.246 607 P CA -0.331 62.660 63.100 -0.182 0.000 0.795 607 P CB 0.847 32.481 31.700 -0.109 0.000 1.006 608 G N 0.965 109.732 108.800 -0.056 0.000 2.450 608 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.220 608 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.220 608 G C 1.281 176.199 174.900 0.030 0.000 1.130 608 G CA 0.188 45.276 45.100 -0.019 0.000 0.760 608 G HN 0.771 nan 8.290 nan 0.000 0.557 609 W N 0.101 121.402 121.300 0.003 0.000 2.611 609 W HA 0.129 4.790 4.660 0.001 0.000 0.251 609 W C 1.272 177.878 176.519 0.146 0.000 1.265 609 W CA 0.063 57.432 57.345 0.040 0.000 1.295 609 W CB -0.576 28.906 29.460 0.037 0.000 1.129 609 W HN 0.104 nan 8.180 nan 0.000 0.630 610 I N 1.942 122.295 120.570 -0.360 0.000 2.685 610 I HA -0.141 4.027 4.170 -0.002 0.000 0.251 610 I C 2.772 178.843 176.117 -0.076 0.000 1.102 610 I CA 2.223 63.328 61.300 -0.324 0.000 1.442 610 I CB -1.354 36.096 38.000 -0.917 0.000 1.194 610 I HN -0.032 nan 8.210 nan 0.000 0.448 611 T N -1.442 112.982 114.554 -0.218 0.000 3.055 611 T HA 0.013 4.362 4.350 -0.002 0.000 0.265 611 T C 1.712 176.356 174.700 -0.092 0.000 1.111 611 T CA 0.978 62.976 62.100 -0.169 0.000 1.118 611 T CB -0.622 68.124 68.868 -0.202 0.000 0.909 611 T HN 0.312 nan 8.240 nan 0.000 0.501 612 G N 1.631 110.394 108.800 -0.062 0.000 2.985 612 G HA2 0.335 4.294 3.960 -0.002 0.000 0.209 612 G HA3 0.335 4.294 3.960 -0.002 0.000 0.209 612 G C 0.447 175.290 174.900 -0.095 0.000 1.165 612 G CA -0.474 44.591 45.100 -0.060 0.000 0.776 612 G HN 0.783 nan 8.290 nan 0.000 0.541 613 R N -1.057 119.355 120.500 -0.147 0.000 2.774 613 R HA 0.644 4.982 4.340 -0.002 0.000 0.272 613 R C -0.971 175.094 176.300 -0.391 0.000 1.000 613 R CA -0.996 54.929 56.100 -0.293 0.000 0.906 613 R CB 1.115 31.159 30.300 -0.426 0.000 1.227 613 R HN -0.011 nan 8.270 nan 0.000 0.468 614 E N 0.949 120.934 120.200 -0.359 0.000 2.331 614 E HA 0.245 4.593 4.350 -0.002 0.000 0.272 614 E C -1.171 175.188 176.600 -0.402 0.000 1.036 614 E CA -0.508 55.738 56.400 -0.256 0.000 0.864 614 E CB 0.674 30.284 29.700 -0.149 0.000 1.035 614 E HN 0.457 nan 8.360 nan 0.000 0.408 615 W N 1.194 122.443 121.300 -0.086 0.000 2.820 615 W HA 0.392 5.050 4.660 -0.004 0.000 0.350 615 W C -0.411 176.080 176.519 -0.046 0.000 1.116 615 W CA -0.543 56.763 57.345 -0.065 0.000 1.146 615 W CB 1.958 31.358 29.460 -0.101 0.000 1.433 615 W HN 0.283 nan 8.180 nan 0.000 0.561 616 T N 0.529 115.252 114.554 0.282 0.000 2.932 616 T HA 0.178 4.527 4.350 -0.002 0.000 0.289 616 T C 0.940 175.742 174.700 0.170 0.000 1.039 616 T CA -0.904 61.293 62.100 0.160 0.000 1.024 616 T CB 2.096 71.034 68.868 0.116 0.000 1.090 616 T HN 0.455 nan 8.240 nan 0.000 0.496 617 K N 1.071 121.536 120.400 0.109 0.000 2.020 617 K HA -0.211 4.108 4.320 -0.002 0.000 0.212 617 K C 2.057 178.737 176.600 0.132 0.000 1.050 617 K CA 2.025 58.373 56.287 0.101 0.000 0.929 617 K CB -0.026 32.516 32.500 0.070 0.000 0.714 617 K HN 0.736 nan 8.250 nan 0.000 0.443 618 E N 0.304 120.582 120.200 0.131 0.000 2.077 618 E HA -0.220 4.128 4.350 -0.002 0.000 0.193 618 E C 1.703 178.404 176.600 0.169 0.000 0.989 618 E CA 1.451 57.935 56.400 0.140 0.000 0.800 618 E CB 0.084 29.854 29.700 0.116 0.000 0.746 618 E HN 0.410 nan 8.360 nan 0.000 0.452 619 E N 0.129 120.456 120.200 0.211 0.000 2.051 619 E HA -0.192 4.156 4.350 -0.002 0.000 0.192 619 E C 2.111 178.861 176.600 0.250 0.000 0.991 619 E CA 0.914 57.496 56.400 0.304 0.000 0.799 619 E CB -0.070 29.909 29.700 0.464 0.000 0.748 619 E HN 0.202 nan 8.360 nan 0.000 0.449 620 L N 0.846 122.160 121.223 0.152 0.000 2.217 620 L HA -0.089 4.249 4.340 -0.002 0.000 0.211 620 L C 1.944 178.874 176.870 0.101 0.000 1.107 620 L CA 1.229 56.003 54.840 -0.110 0.000 0.783 620 L CB -0.135 41.799 42.059 -0.208 0.000 0.919 620 L HN 0.127 nan 8.230 nan 0.000 0.442 621 L N -0.789 120.543 121.223 0.182 0.000 2.056 621 L HA -0.188 4.150 4.340 -0.002 0.000 0.207 621 L C 2.211 179.178 176.870 0.161 0.000 1.078 621 L CA 0.919 55.928 54.840 0.282 0.000 0.749 621 L CB -0.594 41.657 42.059 0.321 0.000 0.901 621 L HN 0.350 nan 8.230 nan 0.000 0.433 622 N N -0.363 118.404 118.700 0.111 0.000 2.120 622 N HA -0.143 4.596 4.740 -0.002 0.000 0.188 622 N C 1.860 177.402 175.510 0.054 0.000 1.024 622 N CA 1.149 54.220 53.050 0.036 0.000 0.852 622 N CB -0.432 38.109 38.487 0.091 0.000 1.003 622 N HN 0.110 nan 8.380 nan 0.000 0.424 623 V N 1.460 121.460 119.914 0.142 0.000 2.343 623 V HA -0.170 3.949 4.120 -0.002 0.000 0.247 623 V C 2.364 178.655 176.094 0.329 0.000 1.051 623 V CA 1.035 63.488 62.300 0.255 0.000 1.036 623 V CB -0.485 31.424 31.823 0.142 0.000 0.654 623 V HN 0.176 nan 8.190 nan 0.000 0.451 624 L N 0.339 121.728 121.223 0.276 0.000 2.046 624 L HA -0.169 4.169 4.340 -0.002 0.000 0.208 624 L C 2.453 179.380 176.870 0.096 0.000 1.077 624 L CA 2.398 57.411 54.840 0.289 0.000 0.747 624 L CB -0.730 41.501 42.059 0.286 0.000 0.896 624 L HN 0.487 nan 8.230 nan 0.000 0.432 625 E N -0.866 119.140 120.200 -0.323 0.000 2.051 625 E HA -0.301 4.048 4.350 -0.002 0.000 0.192 625 E C 1.886 178.260 176.600 -0.378 0.000 0.991 625 E CA 1.513 57.377 56.400 -0.894 0.000 0.799 625 E CB -0.183 28.541 29.700 -1.627 0.000 0.748 625 E HN 0.651 nan 8.360 nan 0.000 0.449 626 D N -0.661 119.646 120.400 -0.156 0.000 2.104 626 D HA -0.241 4.398 4.640 -0.002 0.000 0.194 626 D C 1.961 178.286 176.300 0.042 0.000 0.994 626 D CA 1.799 55.784 54.000 -0.025 0.000 0.830 626 D CB -0.230 40.639 40.800 0.115 0.000 0.959 626 D HN 0.305 nan 8.370 nan 0.000 0.452 627 H N -0.267 118.849 119.070 0.076 0.000 2.267 627 H HA -0.057 4.498 4.556 -0.002 0.000 0.297 627 H C 2.162 177.410 175.328 -0.133 0.000 1.080 627 H CA 2.212 58.257 56.048 -0.005 0.000 1.278 627 H CB -0.378 29.251 29.762 -0.222 0.000 1.365 627 H HN 0.209 nan 8.280 nan 0.000 0.489 628 I N 0.381 120.909 120.570 -0.070 0.000 2.163 628 I HA -0.298 3.871 4.170 -0.002 0.000 0.243 628 I C 2.427 178.407 176.117 -0.228 0.000 1.085 628 I CA 1.694 62.893 61.300 -0.168 0.000 1.347 628 I CB -0.302 37.698 38.000 0.001 0.000 1.044 628 I HN 0.303 nan 8.210 nan 0.000 0.408 629 K N 0.032 120.322 120.400 -0.183 0.000 2.097 629 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 629 K C 2.127 178.601 176.600 -0.208 0.000 1.049 629 K CA 1.808 57.990 56.287 -0.175 0.000 0.933 629 K CB -0.276 32.119 32.500 -0.176 0.000 0.717 629 K HN 0.337 nan 8.250 nan 0.000 0.442 630 T N 1.043 115.438 114.554 -0.265 0.000 2.701 630 T HA -0.101 4.248 4.350 -0.002 0.000 0.263 630 T C 2.069 176.592 174.700 -0.294 0.000 1.040 630 T CA 1.230 63.115 62.100 -0.357 0.000 1.147 630 T CB -0.176 68.302 68.868 -0.650 0.000 0.865 630 T HN -0.065 nan 8.240 nan 0.000 0.426 631 V N 1.275 121.016 119.914 -0.288 0.000 2.307 631 V HA -0.134 3.985 4.120 -0.002 0.000 0.245 631 V C 2.694 178.792 176.094 0.007 0.000 1.045 631 V CA 1.333 63.584 62.300 -0.082 0.000 1.024 631 V CB -0.730 30.948 31.823 -0.243 0.000 0.651 631 V HN 0.296 nan 8.190 nan 0.000 0.449 632 V N -0.117 119.682 119.914 -0.191 0.000 2.343 632 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 632 V C 2.561 178.668 176.094 0.022 0.000 1.051 632 V CA 2.308 64.549 62.300 -0.099 0.000 1.036 632 V CB -0.705 30.946 31.823 -0.287 0.000 0.654 632 V HN 0.547 nan 8.190 nan 0.000 0.451 633 S N -1.040 114.612 115.700 -0.080 0.000 2.382 633 S HA -0.256 4.213 4.470 -0.002 0.000 0.228 633 S C 1.945 176.447 174.600 -0.164 0.000 1.027 633 S CA 1.794 59.935 58.200 -0.098 0.000 0.991 633 S CB -0.464 62.659 63.200 -0.128 0.000 0.823 633 S HN 0.809 nan 8.310 nan 0.000 0.469 634 H N 0.195 119.049 119.070 -0.359 0.000 2.387 634 H HA 0.007 4.561 4.556 -0.003 0.000 0.299 634 H C 0.803 175.723 175.328 -0.680 0.000 1.090 634 H CA 1.495 57.125 56.048 -0.697 0.000 1.332 634 H CB -0.129 28.835 29.762 -1.330 0.000 1.386 634 H HN 0.438 nan 8.280 nan 0.000 0.516 635 F N 0.372 120.248 119.950 -0.122 0.000 2.647 635 F HA 0.212 4.739 4.527 -0.000 0.000 0.300 635 F C 0.689 176.481 175.800 -0.013 0.000 1.106 635 F CA -0.503 57.457 58.000 -0.066 0.000 1.313 635 F CB 0.179 39.251 39.000 0.120 0.000 1.007 635 F HN -0.106 nan 8.300 nan 0.000 0.536 636 K N 0.878 121.322 120.400 0.072 0.000 2.504 636 K HA 0.106 4.424 4.320 -0.002 0.000 0.278 636 K C 1.381 178.009 176.600 0.046 0.000 1.025 636 K CA 1.253 57.579 56.287 0.065 0.000 1.093 636 K CB 0.011 32.506 32.500 -0.008 0.000 0.873 636 K HN 0.515 nan 8.250 nan 0.000 0.483 637 G N 4.016 112.855 108.800 0.066 0.000 2.245 637 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.264 637 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.264 637 G C 0.883 175.801 174.900 0.030 0.000 0.985 637 G CA 0.616 45.738 45.100 0.037 0.000 0.625 637 G HN 0.749 nan 8.290 nan 0.000 0.536 638 R N -0.834 119.700 120.500 0.056 0.000 2.254 638 R HA 0.373 4.712 4.340 -0.002 0.000 0.193 638 R C 0.436 176.722 176.300 -0.023 0.000 0.929 638 R CA 0.567 56.693 56.100 0.043 0.000 1.038 638 R CB 0.830 31.198 30.300 0.113 0.000 1.009 638 R HN 0.299 nan 8.270 nan 0.000 0.512 639 V N 2.473 122.361 119.914 -0.044 0.000 2.347 639 V HA 0.126 4.245 4.120 -0.002 0.000 0.280 639 V C 0.478 176.452 176.094 -0.200 0.000 1.021 639 V CA -0.341 61.808 62.300 -0.252 0.000 0.847 639 V CB 1.667 33.174 31.823 -0.526 0.000 0.990 639 V HN 0.076 nan 8.190 nan 0.000 0.444 640 K N 4.157 124.424 120.400 -0.222 0.000 2.186 640 K HA 0.287 4.605 4.320 -0.002 0.000 0.202 640 K C 0.259 176.739 176.600 -0.200 0.000 1.052 640 K CA 1.092 57.279 56.287 -0.167 0.000 0.965 640 K CB 0.369 32.760 32.500 -0.181 0.000 0.746 640 K HN 0.516 nan 8.250 nan 0.000 0.457 641 I N -0.497 119.869 120.570 -0.341 0.000 2.498 641 I HA 0.274 4.442 4.170 -0.002 0.000 0.290 641 I C -1.251 174.666 176.117 -0.332 0.000 1.032 641 I CA -0.790 60.274 61.300 -0.393 0.000 1.073 641 I CB 1.874 39.412 38.000 -0.771 0.000 1.251 641 I HN -0.098 nan 8.210 nan 0.000 0.426 642 W N 4.281 125.510 121.300 -0.119 0.000 2.656 642 W HA 0.375 5.033 4.660 -0.002 0.000 0.327 642 W C -0.636 175.866 176.519 -0.027 0.000 1.041 642 W CA -0.521 56.807 57.345 -0.029 0.000 1.229 642 W CB 1.788 31.225 29.460 -0.039 0.000 1.397 642 W HN 0.308 nan 8.180 nan 0.000 0.479 643 D N 3.283 123.918 120.400 0.392 0.000 2.453 643 D HA 0.081 4.719 4.640 -0.002 0.000 0.223 643 D C 1.063 177.433 176.300 0.116 0.000 1.183 643 D CA 0.197 54.317 54.000 0.199 0.000 0.933 643 D CB 1.238 42.133 40.800 0.158 0.000 1.038 643 D HN 0.085 nan 8.370 nan 0.000 0.513 644 V N 1.843 121.729 119.914 -0.046 0.000 2.283 644 V HA -0.090 4.029 4.120 -0.002 0.000 0.243 644 V C 1.033 176.978 176.094 -0.250 0.000 1.039 644 V CA 0.955 63.066 62.300 -0.316 0.000 1.016 644 V CB 0.084 31.347 31.823 -0.932 0.000 0.650 644 V HN 0.257 nan 8.190 nan 0.000 0.449 645 V N 0.955 120.776 119.914 -0.155 0.000 2.540 645 V HA 0.482 4.600 4.120 -0.002 0.000 0.302 645 V C -0.769 175.337 176.094 0.020 0.000 1.035 645 V CA -0.668 61.677 62.300 0.075 0.000 0.873 645 V CB 1.634 33.650 31.823 0.322 0.000 0.992 645 V HN 0.472 nan 8.190 nan 0.000 0.428 646 N N 2.372 121.092 118.700 0.033 0.000 2.342 646 N HA 0.376 5.114 4.740 -0.002 0.000 0.293 646 N C -0.304 175.316 175.510 0.183 0.000 1.026 646 N CA -0.477 52.502 53.050 -0.119 0.000 0.857 646 N CB 1.257 39.511 38.487 -0.388 0.000 1.256 646 N HN 0.736 nan 8.380 nan 0.000 0.484 647 E N 1.300 121.543 120.200 0.073 0.000 2.210 647 E HA -0.249 4.099 4.350 -0.002 0.000 0.201 647 E C -0.276 176.569 176.600 0.409 0.000 1.339 647 E CA 0.582 57.162 56.400 0.301 0.000 0.699 647 E CB -1.253 28.809 29.700 0.603 0.000 1.126 647 E HN 0.587 nan 8.360 nan 0.000 0.355 648 A N 0.185 123.300 122.820 0.492 0.000 2.275 648 A HA 0.263 4.581 4.320 -0.002 0.000 0.212 648 A C 0.626 178.395 177.584 0.307 0.000 1.201 648 A CA 0.163 52.487 52.037 0.479 0.000 0.843 648 A CB 0.770 20.129 19.000 0.598 0.000 0.873 648 A HN 0.123 nan 8.150 nan 0.000 0.492 649 V N 1.290 121.323 119.914 0.198 0.000 2.495 649 V HA 0.401 4.520 4.120 -0.002 0.000 0.298 649 V C 0.645 176.665 176.094 -0.122 0.000 1.031 649 V CA -0.400 61.874 62.300 -0.043 0.000 0.871 649 V CB 1.566 33.382 31.823 -0.013 0.000 0.988 649 V HN 0.488 nan 8.190 nan 0.000 0.432 650 S N 2.249 117.820 115.700 -0.216 0.000 2.608 650 S HA 0.135 4.603 4.470 -0.002 0.000 0.261 650 S C 0.634 175.153 174.600 -0.135 0.000 1.314 650 S CA -0.312 57.797 58.200 -0.152 0.000 0.992 650 S CB 0.628 63.729 63.200 -0.164 0.000 0.935 650 S HN 0.712 nan 8.310 nan 0.000 0.564 651 D N 0.609 120.977 120.400 -0.054 0.000 2.348 651 D HA 0.025 4.664 4.640 -0.002 0.000 0.216 651 D C 1.349 177.627 176.300 -0.036 0.000 0.970 651 D CA 0.720 54.709 54.000 -0.019 0.000 0.889 651 D CB -0.158 40.687 40.800 0.074 0.000 0.912 651 D HN 0.534 nan 8.370 nan 0.000 0.524 652 S N -0.663 114.993 115.700 -0.073 0.000 2.527 652 S HA 0.201 4.670 4.470 -0.002 0.000 0.222 652 S C 1.441 175.970 174.600 -0.118 0.000 0.985 652 S CA 0.556 58.711 58.200 -0.074 0.000 0.921 652 S CB 0.728 63.884 63.200 -0.073 0.000 0.772 652 S HN 0.431 nan 8.310 nan 0.000 0.529 653 G N 2.277 110.953 108.800 -0.208 0.000 2.270 653 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.224 653 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.224 653 G C 0.061 174.542 174.900 -0.698 0.000 1.079 653 G CA 0.106 45.028 45.100 -0.297 0.000 0.807 653 G HN 0.740 nan 8.290 nan 0.000 0.492 654 T N -3.024 111.004 114.554 -0.877 0.000 2.838 654 T HA 0.666 5.015 4.350 -0.002 0.000 0.292 654 T C -0.040 174.057 174.700 -1.006 0.000 1.113 654 T CA -1.071 60.421 62.100 -1.014 0.000 1.008 654 T CB 1.607 70.239 68.868 -0.393 0.000 1.259 654 T HN 0.389 nan 8.240 nan 0.000 0.520 655 Y N 1.000 120.907 120.300 -0.655 0.000 2.526 655 Y HA 0.298 4.847 4.550 -0.002 0.000 0.330 655 Y C 1.537 177.118 175.900 -0.533 0.000 1.156 655 Y CA -0.590 57.166 58.100 -0.573 0.000 1.419 655 Y CB 0.642 38.566 38.460 -0.892 0.000 1.250 655 Y HN 0.533 nan 8.280 nan 0.000 0.540 656 R N 3.269 123.681 120.500 -0.147 0.000 2.489 656 R HA -0.016 4.323 4.340 -0.002 0.000 0.287 656 R C -0.333 175.899 176.300 -0.114 0.000 1.053 656 R CA -0.380 55.641 56.100 -0.131 0.000 1.036 656 R CB 0.470 30.713 30.300 -0.095 0.000 0.966 656 R HN 0.652 nan 8.270 nan 0.000 0.432 657 E N 3.174 123.333 120.200 -0.068 0.000 2.346 657 E HA 0.012 4.361 4.350 -0.002 0.000 0.317 657 E C -0.072 176.549 176.600 0.035 0.000 1.404 657 E CA 0.063 56.500 56.400 0.062 0.000 1.534 657 E CB 0.195 29.930 29.700 0.059 0.000 1.309 657 E HN 0.579 nan 8.360 nan 0.000 0.499 658 S N -1.155 114.573 115.700 0.046 0.000 2.655 658 S HA 0.137 4.605 4.470 -0.002 0.000 0.265 658 S C 1.373 175.898 174.600 -0.124 0.000 1.240 658 S CA -0.638 57.541 58.200 -0.034 0.000 0.986 658 S CB 1.723 64.960 63.200 0.063 0.000 0.985 658 S HN 0.149 nan 8.310 nan 0.000 0.562 659 V N 0.653 120.359 119.914 -0.347 0.000 2.392 659 V HA -0.148 3.971 4.120 -0.002 0.000 0.249 659 V C 1.711 177.486 176.094 -0.531 0.000 1.059 659 V CA 1.857 63.859 62.300 -0.497 0.000 1.051 659 V CB -1.032 30.325 31.823 -0.776 0.000 0.658 659 V HN 0.891 nan 8.190 nan 0.000 0.455 660 W N -1.172 119.902 121.300 -0.378 0.000 2.354 660 W HA -0.155 4.503 4.660 -0.003 0.000 0.315 660 W C 2.463 178.673 176.519 -0.515 0.000 1.206 660 W CA 1.541 58.520 57.345 -0.611 0.000 1.290 660 W CB -0.988 27.803 29.460 -1.115 0.000 1.152 660 W HN 0.342 nan 8.180 nan 0.000 0.489 661 Y N 1.645 121.798 120.300 -0.244 0.000 2.163 661 Y HA -0.209 4.340 4.550 -0.002 0.000 0.288 661 Y C 2.294 178.193 175.900 -0.002 0.000 1.136 661 Y CA 1.958 60.063 58.100 0.009 0.000 1.147 661 Y CB -0.315 38.224 38.460 0.132 0.000 0.987 661 Y HN -0.191 nan 8.280 nan 0.000 0.509 662 K N -0.912 119.481 120.400 -0.012 0.000 2.147 662 K HA -0.118 4.200 4.320 -0.002 0.000 0.205 662 K C 1.859 178.386 176.600 -0.122 0.000 1.049 662 K CA 1.792 58.032 56.287 -0.078 0.000 0.936 662 K CB -0.221 32.272 32.500 -0.012 0.000 0.722 662 K HN 0.328 nan 8.250 nan 0.000 0.446 663 T N 0.986 115.472 114.554 -0.114 0.000 2.901 663 T HA 0.082 4.431 4.350 -0.002 0.000 0.252 663 T C 1.943 176.615 174.700 -0.047 0.000 1.035 663 T CA 0.740 62.798 62.100 -0.069 0.000 1.142 663 T CB 0.088 68.913 68.868 -0.072 0.000 0.869 663 T HN 0.088 nan 8.240 nan 0.000 0.442 664 I N 0.181 120.726 120.570 -0.043 0.000 3.081 664 I HA 0.337 4.506 4.170 -0.002 0.000 0.274 664 I C 1.379 177.475 176.117 -0.035 0.000 1.178 664 I CA 0.206 61.518 61.300 0.020 0.000 1.460 664 I CB -0.059 38.023 38.000 0.136 0.000 1.137 664 I HN 0.436 nan 8.210 nan 0.000 0.443 665 G N 1.585 110.282 108.800 -0.172 0.000 2.655 665 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.680 665 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.680 665 G C -2.258 172.573 174.900 -0.116 0.000 1.302 665 G CA -0.307 44.599 45.100 -0.323 0.000 0.872 665 G HN -0.020 nan 8.290 nan 0.000 0.540 666 P HA -0.119 nan 4.420 nan 0.000 0.221 666 P C 1.425 178.636 177.300 -0.149 0.000 1.145 666 P CA 1.943 64.933 63.100 -0.183 0.000 0.795 666 P CB -0.186 31.354 31.700 -0.267 0.000 0.775 667 E N 0.537 120.703 120.200 -0.057 0.000 2.333 667 E HA -0.221 4.128 4.350 -0.002 0.000 0.198 667 E C 2.025 178.589 176.600 -0.060 0.000 1.007 667 E CA 0.691 57.051 56.400 -0.065 0.000 0.845 667 E CB -1.288 28.392 29.700 -0.033 0.000 0.766 667 E HN 0.407 nan 8.360 nan 0.000 0.507 668 Y N 0.664 120.950 120.300 -0.024 0.000 2.333 668 Y HA -0.064 4.484 4.550 -0.003 0.000 0.290 668 Y C 1.881 177.768 175.900 -0.020 0.000 1.144 668 Y CA 0.806 58.905 58.100 -0.001 0.000 1.228 668 Y CB -0.361 38.153 38.460 0.089 0.000 0.985 668 Y HN -0.070 nan 8.280 nan 0.000 0.542 669 I N 0.978 121.142 120.570 -0.677 0.000 2.163 669 I HA -0.224 3.944 4.170 -0.002 0.000 0.240 669 I C 2.705 178.790 176.117 -0.054 0.000 1.081 669 I CA 1.878 62.932 61.300 -0.409 0.000 1.353 669 I CB -0.516 37.248 38.000 -0.393 0.000 1.054 669 I HN 0.319 nan 8.210 nan 0.000 0.407 670 E N 1.687 121.813 120.200 -0.123 0.000 2.058 670 E HA -0.276 4.073 4.350 -0.002 0.000 0.194 670 E C 2.136 178.627 176.600 -0.181 0.000 0.997 670 E CA 1.558 57.897 56.400 -0.102 0.000 0.801 670 E CB 0.073 29.688 29.700 -0.142 0.000 0.746 670 E HN 0.389 nan 8.360 nan 0.000 0.450 671 K N -0.051 120.134 120.400 -0.358 0.000 2.097 671 K HA -0.093 4.225 4.320 -0.002 0.000 0.205 671 K C 2.173 178.315 176.600 -0.764 0.000 1.050 671 K CA 0.865 56.648 56.287 -0.841 0.000 0.938 671 K CB -0.108 31.693 32.500 -1.165 0.000 0.718 671 K HN 0.144 nan 8.250 nan 0.000 0.442 672 A N 1.057 123.716 122.820 -0.269 0.000 1.883 672 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 672 A C 1.944 179.458 177.584 -0.117 0.000 1.186 672 A CA 1.353 53.353 52.037 -0.061 0.000 0.624 672 A CB -0.723 18.225 19.000 -0.087 0.000 0.822 672 A HN 0.186 nan 8.150 nan 0.000 0.444 673 F N -0.298 119.596 119.950 -0.093 0.000 2.146 673 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 673 F C 2.605 178.365 175.800 -0.067 0.000 1.096 673 F CA 1.650 59.617 58.000 -0.056 0.000 1.275 673 F CB -0.251 38.714 39.000 -0.059 0.000 1.008 673 F HN 0.093 nan 8.300 nan 0.000 0.480 674 R N -0.813 119.695 120.500 0.013 0.000 2.073 674 R HA -0.198 4.141 4.340 -0.002 0.000 0.234 674 R C 2.128 178.454 176.300 0.043 0.000 1.134 674 R CA 1.679 57.747 56.100 -0.052 0.000 0.952 674 R CB -0.601 29.564 30.300 -0.225 0.000 0.850 674 R HN 0.289 nan 8.270 nan 0.000 0.433 675 W N 0.280 121.589 121.300 0.014 0.000 2.388 675 W HA 0.029 4.689 4.660 0.000 0.000 0.294 675 W C 2.337 178.822 176.519 -0.057 0.000 1.212 675 W CA 0.652 57.986 57.345 -0.019 0.000 1.271 675 W CB -0.844 28.602 29.460 -0.023 0.000 1.126 675 W HN 0.204 nan 8.180 nan 0.000 0.535 676 A N 0.325 123.223 122.820 0.130 0.000 1.898 676 A HA -0.194 4.124 4.320 -0.002 0.000 0.216 676 A C 2.016 179.616 177.584 0.027 0.000 1.181 676 A CA 2.114 54.140 52.037 -0.018 0.000 0.620 676 A CB -0.619 18.297 19.000 -0.139 0.000 0.819 676 A HN 0.096 nan 8.150 nan 0.000 0.442 677 K N 0.371 120.816 120.400 0.076 0.000 2.148 677 K HA -0.087 4.231 4.320 -0.002 0.000 0.204 677 K C 1.782 178.425 176.600 0.072 0.000 1.050 677 K CA 1.680 58.017 56.287 0.083 0.000 0.942 677 K CB -0.227 32.330 32.500 0.094 0.000 0.724 677 K HN 0.664 nan 8.250 nan 0.000 0.446 678 E N -0.638 119.614 120.200 0.087 0.000 2.106 678 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 678 E C 1.883 178.512 176.600 0.048 0.000 0.984 678 E CA 0.977 57.423 56.400 0.078 0.000 0.806 678 E CB -0.118 29.654 29.700 0.120 0.000 0.750 678 E HN 0.380 nan 8.360 nan 0.000 0.458 679 A N 1.108 123.950 122.820 0.036 0.000 1.929 679 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 679 A C 1.033 178.625 177.584 0.013 0.000 1.176 679 A CA 1.124 53.160 52.037 -0.001 0.000 0.628 679 A CB 0.286 19.261 19.000 -0.042 0.000 0.816 679 A HN 0.114 nan 8.150 nan 0.000 0.444 680 D N -2.172 118.251 120.400 0.039 0.000 2.381 680 D HA 0.214 4.852 4.640 -0.002 0.000 0.245 680 D C -2.335 174.009 176.300 0.073 0.000 1.297 680 D CA -1.469 52.569 54.000 0.064 0.000 0.931 680 D CB 1.211 42.078 40.800 0.113 0.000 1.334 680 D HN 0.003 nan 8.370 nan 0.000 0.535 681 P HA -0.061 nan 4.420 nan 0.000 0.223 681 P C 0.390 177.726 177.300 0.060 0.000 1.144 681 P CA 0.731 63.865 63.100 0.057 0.000 0.783 681 P CB 0.635 32.360 31.700 0.042 0.000 0.771 682 D N -0.411 120.026 120.400 0.061 0.000 2.354 682 D HA 0.116 4.755 4.640 -0.002 0.000 0.209 682 D C 0.977 177.319 176.300 0.070 0.000 1.015 682 D CA 0.149 54.184 54.000 0.058 0.000 0.867 682 D CB 0.208 41.036 40.800 0.046 0.000 0.933 682 D HN 0.126 nan 8.370 nan 0.000 0.520 683 A N 1.013 123.893 122.820 0.099 0.000 2.388 683 A HA 0.344 4.662 4.320 -0.002 0.000 0.257 683 A C 0.321 177.972 177.584 0.112 0.000 1.095 683 A CA -0.237 51.876 52.037 0.126 0.000 0.791 683 A CB 0.265 19.415 19.000 0.250 0.000 1.029 683 A HN 0.087 nan 8.150 nan 0.000 0.489 684 I N 3.138 123.750 120.570 0.070 0.000 2.322 684 I HA 0.135 4.304 4.170 -0.002 0.000 0.292 684 I C -0.471 175.695 176.117 0.081 0.000 1.060 684 I CA 0.168 61.505 61.300 0.061 0.000 1.309 684 I CB 0.429 38.436 38.000 0.012 0.000 1.415 684 I HN 0.456 nan 8.210 nan 0.000 0.492 685 L N 8.210 129.531 121.223 0.165 0.000 2.275 685 L HA 0.612 4.950 4.340 -0.002 0.000 0.288 685 L C -0.051 177.024 176.870 0.342 0.000 1.046 685 L CA -0.543 54.454 54.840 0.262 0.000 0.805 685 L CB 0.959 43.237 42.059 0.365 0.000 1.193 685 L HN 0.583 nan 8.230 nan 0.000 0.426 686 I N -0.028 120.726 120.570 0.307 0.000 3.042 686 I HA 0.516 4.684 4.170 -0.002 0.000 0.310 686 I C -1.514 174.852 176.117 0.415 0.000 1.117 686 I CA -0.991 60.489 61.300 0.300 0.000 1.003 686 I CB 2.448 40.479 38.000 0.052 0.000 1.228 686 I HN 0.436 nan 8.210 nan 0.000 0.443 687 Y N 3.507 123.961 120.300 0.257 0.000 2.328 687 Y HA 0.547 5.095 4.550 -0.003 0.000 0.337 687 Y C -0.893 175.026 175.900 0.032 0.000 1.008 687 Y CA -0.365 57.872 58.100 0.229 0.000 1.129 687 Y CB 1.215 39.773 38.460 0.164 0.000 1.185 687 Y HN 0.765 nan 8.280 nan 0.000 0.476 688 N N 4.229 122.500 118.700 -0.716 0.000 2.321 688 N HA 0.413 5.151 4.740 -0.002 0.000 0.299 688 N C -2.035 173.091 175.510 -0.640 0.000 1.048 688 N CA -0.329 52.405 53.050 -0.527 0.000 0.836 688 N CB 1.312 39.635 38.487 -0.274 0.000 1.269 688 N HN 0.764 nan 8.380 nan 0.000 0.486 689 D N 0.317 120.496 120.400 -0.367 0.000 2.639 689 D HA 0.234 4.873 4.640 -0.002 0.000 0.271 689 D C -1.412 174.890 176.300 0.002 0.000 1.254 689 D CA -0.311 53.578 54.000 -0.184 0.000 0.810 689 D CB 0.920 41.643 40.800 -0.128 0.000 1.351 689 D HN 0.427 nan 8.370 nan 0.000 0.427 690 Y N -0.841 119.500 120.300 0.068 0.000 2.496 690 Y HA 0.571 5.120 4.550 -0.003 0.000 0.331 690 Y C 0.804 176.797 175.900 0.155 0.000 1.140 690 Y CA -0.896 57.280 58.100 0.127 0.000 1.166 690 Y CB 1.369 39.944 38.460 0.192 0.000 1.249 690 Y HN 0.288 nan 8.280 nan 0.000 0.479 691 S N 1.043 116.934 115.700 0.317 0.000 3.635 691 S HA -0.222 4.246 4.470 -0.002 0.000 0.328 691 S C 0.121 174.805 174.600 0.140 0.000 1.135 691 S CA 1.237 59.566 58.200 0.216 0.000 0.942 691 S CB -2.185 61.178 63.200 0.272 0.000 0.930 691 S HN 0.919 nan 8.310 nan 0.000 0.512 692 I N -3.373 117.312 120.570 0.191 0.000 3.833 692 I HA 0.419 4.587 4.170 -0.002 0.000 0.328 692 I C 1.102 177.414 176.117 0.326 0.000 1.554 692 I CA -0.504 60.947 61.300 0.251 0.000 1.116 692 I CB 0.395 38.552 38.000 0.262 0.000 1.182 692 I HN -0.098 nan 8.210 nan 0.000 0.459 693 E N 2.146 122.452 120.200 0.176 0.000 2.072 693 E HA -0.015 4.334 4.350 -0.002 0.000 0.191 693 E C 0.322 176.968 176.600 0.075 0.000 0.985 693 E CA 1.194 57.577 56.400 -0.029 0.000 0.801 693 E CB 0.076 29.655 29.700 -0.202 0.000 0.750 693 E HN 0.660 nan 8.360 nan 0.000 0.452 694 E N 0.187 120.435 120.200 0.080 0.000 2.280 694 E HA 0.212 4.560 4.350 -0.002 0.000 0.261 694 E C -0.254 176.417 176.600 0.118 0.000 1.088 694 E CA -0.756 55.700 56.400 0.093 0.000 0.915 694 E CB 1.087 30.808 29.700 0.034 0.000 1.141 694 E HN -0.029 nan 8.360 nan 0.000 0.433 695 I N 3.431 124.056 120.570 0.092 0.000 2.505 695 I HA 0.062 4.230 4.170 -0.002 0.000 0.287 695 I C -0.138 176.018 176.117 0.065 0.000 1.104 695 I CA 0.288 61.636 61.300 0.080 0.000 1.387 695 I CB -1.332 36.685 38.000 0.029 0.000 1.404 695 I HN 0.598 nan 8.210 nan 0.000 0.528 696 N N 4.203 122.953 118.700 0.083 0.000 3.179 696 N HA 0.406 5.144 4.740 -0.002 0.000 0.250 696 N C 0.218 175.775 175.510 0.078 0.000 1.507 696 N CA -0.298 52.792 53.050 0.066 0.000 0.883 696 N CB 0.495 39.020 38.487 0.064 0.000 1.435 696 N HN 0.257 nan 8.380 nan 0.000 0.532 697 A N 0.060 122.917 122.820 0.062 0.000 1.917 697 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 697 A C 1.887 179.531 177.584 0.099 0.000 1.182 697 A CA 2.088 54.166 52.037 0.067 0.000 0.633 697 A CB -0.836 18.187 19.000 0.038 0.000 0.819 697 A HN 0.721 nan 8.150 nan 0.000 0.448 698 K N 0.002 120.453 120.400 0.084 0.000 2.001 698 K HA -0.142 4.176 4.320 -0.002 0.000 0.208 698 K C 2.390 179.107 176.600 0.195 0.000 1.048 698 K CA 1.752 58.094 56.287 0.093 0.000 0.932 698 K CB -0.215 32.310 32.500 0.042 0.000 0.715 698 K HN 0.624 nan 8.250 nan 0.000 0.437 699 S N 0.613 116.444 115.700 0.218 0.000 2.423 699 S HA -0.093 4.375 4.470 -0.002 0.000 0.231 699 S C 1.618 176.434 174.600 0.359 0.000 1.014 699 S CA 1.060 59.466 58.200 0.343 0.000 0.965 699 S CB -0.395 63.030 63.200 0.376 0.000 0.785 699 S HN 0.281 nan 8.310 nan 0.000 0.495 700 N N 1.196 120.031 118.700 0.224 0.000 2.120 700 N HA 0.006 4.744 4.740 -0.002 0.000 0.188 700 N C 1.266 176.884 175.510 0.180 0.000 1.024 700 N CA 1.269 54.411 53.050 0.152 0.000 0.852 700 N CB -0.731 37.806 38.487 0.084 0.000 1.003 700 N HN 0.555 nan 8.380 nan 0.000 0.424 701 F N 1.427 121.403 119.950 0.044 0.000 2.113 701 F HA -0.119 4.407 4.527 -0.003 0.000 0.297 701 F C 2.136 177.916 175.800 -0.033 0.000 1.103 701 F CA 0.865 58.843 58.000 -0.035 0.000 1.248 701 F CB -0.195 38.743 39.000 -0.103 0.000 0.999 701 F HN -0.220 nan 8.300 nan 0.000 0.475 702 V N -0.247 119.823 119.914 0.260 0.000 2.343 702 V HA -0.327 3.792 4.120 -0.002 0.000 0.247 702 V C 2.039 178.217 176.094 0.140 0.000 1.051 702 V CA 2.189 64.584 62.300 0.159 0.000 1.036 702 V CB -1.125 30.877 31.823 0.299 0.000 0.654 702 V HN 0.567 nan 8.190 nan 0.000 0.451 703 Y N 1.684 122.049 120.300 0.109 0.000 2.097 703 Y HA -0.285 4.264 4.550 -0.002 0.000 0.282 703 Y C 2.347 178.099 175.900 -0.246 0.000 1.152 703 Y CA 2.390 60.363 58.100 -0.213 0.000 1.136 703 Y CB -0.500 37.706 38.460 -0.424 0.000 0.975 703 Y HN 0.347 nan 8.280 nan 0.000 0.498 704 N N -0.235 118.383 118.700 -0.137 0.000 2.223 704 N HA -0.210 4.528 4.740 -0.002 0.000 0.185 704 N C 1.970 177.252 175.510 -0.380 0.000 1.016 704 N CA 1.215 54.103 53.050 -0.270 0.000 0.863 704 N CB -0.203 38.154 38.487 -0.216 0.000 0.983 704 N HN 0.452 nan 8.380 nan 0.000 0.429 705 M N 0.828 120.164 119.600 -0.439 0.000 2.067 705 M HA -0.120 4.358 4.480 -0.002 0.000 0.260 705 M C 1.788 177.893 176.300 -0.325 0.000 1.069 705 M CA 1.620 56.673 55.300 -0.411 0.000 1.117 705 M CB -0.014 32.322 32.600 -0.440 0.000 1.334 705 M HN 0.118 nan 8.290 nan 0.000 0.407 706 I N -0.003 120.376 120.570 -0.319 0.000 2.315 706 I HA -0.292 3.877 4.170 -0.002 0.000 0.248 706 I C 2.479 178.400 176.117 -0.326 0.000 1.117 706 I CA 1.148 62.269 61.300 -0.299 0.000 1.404 706 I CB -0.548 37.344 38.000 -0.181 0.000 1.071 706 I HN 0.384 nan 8.210 nan 0.000 0.419 707 K N 1.475 121.615 120.400 -0.434 0.000 2.009 707 K HA -0.243 4.076 4.320 -0.002 0.000 0.210 707 K C 1.957 178.387 176.600 -0.284 0.000 1.049 707 K CA 1.874 57.904 56.287 -0.428 0.000 0.929 707 K CB -0.053 32.096 32.500 -0.584 0.000 0.714 707 K HN 0.287 nan 8.250 nan 0.000 0.440 708 E N 0.458 120.501 120.200 -0.261 0.000 2.153 708 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 708 E C 2.090 178.585 176.600 -0.175 0.000 0.988 708 E CA 1.022 57.307 56.400 -0.191 0.000 0.811 708 E CB -0.004 29.592 29.700 -0.173 0.000 0.746 708 E HN 0.309 nan 8.360 nan 0.000 0.466 709 L N 0.754 121.853 121.223 -0.206 0.000 2.027 709 L HA -0.194 4.145 4.340 -0.002 0.000 0.206 709 L C 2.310 179.068 176.870 -0.187 0.000 1.074 709 L CA 1.289 56.007 54.840 -0.203 0.000 0.745 709 L CB -0.245 41.652 42.059 -0.270 0.000 0.898 709 L HN 0.020 nan 8.230 nan 0.000 0.433 710 K N -0.078 120.204 120.400 -0.197 0.000 2.148 710 K HA -0.158 4.161 4.320 -0.002 0.000 0.204 710 K C 1.896 178.422 176.600 -0.124 0.000 1.050 710 K CA 1.097 57.289 56.287 -0.158 0.000 0.942 710 K CB -0.058 32.348 32.500 -0.157 0.000 0.724 710 K HN 0.377 nan 8.250 nan 0.000 0.446 711 E N 1.076 121.198 120.200 -0.130 0.000 2.204 711 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 711 E C 1.326 177.875 176.600 -0.085 0.000 0.990 711 E CA 1.008 57.346 56.400 -0.103 0.000 0.821 711 E CB 0.063 29.699 29.700 -0.106 0.000 0.750 711 E HN 0.372 nan 8.360 nan 0.000 0.477 712 K N -0.561 119.784 120.400 -0.092 0.000 2.410 712 K HA 0.203 4.522 4.320 -0.002 0.000 0.200 712 K C 0.938 177.496 176.600 -0.071 0.000 1.023 712 K CA 0.586 56.827 56.287 -0.076 0.000 1.149 712 K CB 0.739 33.192 32.500 -0.079 0.000 0.859 712 K HN 0.117 nan 8.250 nan 0.000 0.514 713 G N 1.052 109.807 108.800 -0.075 0.000 2.141 713 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.242 713 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.242 713 G C 0.097 174.955 174.900 -0.069 0.000 0.982 713 G CA 0.023 45.085 45.100 -0.063 0.000 0.662 713 G HN 0.181 nan 8.290 nan 0.000 0.527 714 V N 2.335 122.189 119.914 -0.099 0.000 2.572 714 V HA 0.316 4.435 4.120 -0.002 0.000 0.291 714 V C -0.727 175.298 176.094 -0.115 0.000 1.039 714 V CA -0.429 61.804 62.300 -0.111 0.000 1.055 714 V CB 1.174 32.897 31.823 -0.167 0.000 0.969 714 V HN 0.272 nan 8.190 nan 0.000 0.482 715 P HA 0.109 nan 4.420 nan 0.000 0.231 715 P C -0.422 176.862 177.300 -0.027 0.000 1.756 715 P CA 0.041 63.138 63.100 -0.006 0.000 0.990 715 P CB 0.055 31.795 31.700 0.067 0.000 1.973 716 V N 2.831 122.609 119.914 -0.227 0.000 2.339 716 V HA 0.076 4.195 4.120 -0.002 0.000 0.261 716 V C 1.213 177.258 176.094 -0.083 0.000 1.058 716 V CA 0.135 62.226 62.300 -0.349 0.000 0.897 716 V CB 0.781 32.251 31.823 -0.588 0.000 1.052 716 V HN 0.233 nan 8.190 nan 0.000 0.480 717 D N 3.554 123.984 120.400 0.050 0.000 2.249 717 D HA 0.145 4.784 4.640 -0.002 0.000 0.205 717 D C 0.957 177.323 176.300 0.110 0.000 0.962 717 D CA 1.091 55.138 54.000 0.079 0.000 0.860 717 D CB 0.930 41.796 40.800 0.111 0.000 0.955 717 D HN 0.673 nan 8.370 nan 0.000 0.505 718 G N -0.147 108.734 108.800 0.134 0.000 2.645 718 G HA2 0.504 4.463 3.960 -0.002 0.000 0.292 718 G HA3 0.504 4.463 3.960 -0.002 0.000 0.292 718 G C -1.902 173.078 174.900 0.133 0.000 1.415 718 G CA -0.534 44.670 45.100 0.174 0.000 0.785 718 G HN 0.026 nan 8.290 nan 0.000 0.483 719 I N -0.161 120.463 120.570 0.089 0.000 2.608 719 I HA 0.803 4.972 4.170 -0.002 0.000 0.295 719 I C 0.116 176.107 176.117 -0.209 0.000 1.049 719 I CA -0.897 60.334 61.300 -0.116 0.000 1.063 719 I CB 2.053 39.833 38.000 -0.368 0.000 1.248 719 I HN 0.802 nan 8.210 nan 0.000 0.424 720 G N 6.186 114.800 108.800 -0.310 0.000 2.478 720 G HA2 0.586 4.544 3.960 -0.002 0.000 0.317 720 G HA3 0.586 4.544 3.960 -0.002 0.000 0.317 720 G C -1.600 173.040 174.900 -0.432 0.000 1.259 720 G CA -0.317 44.645 45.100 -0.231 0.000 0.933 720 G HN 0.336 nan 8.290 nan 0.000 0.478 721 F N 1.223 121.159 119.950 -0.022 0.000 2.361 721 F HA 0.318 4.844 4.527 -0.002 0.000 0.364 721 F C 1.656 177.397 175.800 -0.099 0.000 1.117 721 F CA -0.622 57.350 58.000 -0.046 0.000 1.071 721 F CB 2.159 41.164 39.000 0.008 0.000 1.188 721 F HN 0.524 nan 8.300 nan 0.000 0.464 722 Q N 2.193 121.995 119.800 0.003 0.000 2.096 722 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 722 Q C 1.028 176.837 176.000 -0.317 0.000 0.982 722 Q CA 1.329 57.004 55.803 -0.213 0.000 0.850 722 Q CB -0.094 28.546 28.738 -0.162 0.000 0.901 722 Q HN 0.703 nan 8.270 nan 0.000 0.422 723 M N 0.388 119.908 119.600 -0.134 0.000 2.353 723 M HA -0.165 4.314 4.480 -0.002 0.000 0.202 723 M C -1.580 174.623 176.300 -0.162 0.000 0.434 723 M CA 0.568 55.776 55.300 -0.153 0.000 0.477 723 M CB -1.118 31.368 32.600 -0.189 0.000 1.592 723 M HN 0.189 nan 8.290 nan 0.000 0.895 724 H N 1.766 120.872 119.070 0.060 0.000 2.914 724 H HA 0.594 5.148 4.556 -0.003 0.000 0.264 724 H C 0.566 175.896 175.328 0.004 0.000 1.433 724 H CA 0.575 56.691 56.048 0.114 0.000 1.342 724 H CB -0.373 29.555 29.762 0.276 0.000 1.582 724 H HN 0.723 nan 8.280 nan 0.000 0.525 725 I N -0.727 119.866 120.570 0.039 0.000 3.436 725 I HA 0.543 4.711 4.170 -0.002 0.000 0.296 725 I C -0.105 175.957 176.117 -0.092 0.000 1.143 725 I CA -1.245 60.022 61.300 -0.055 0.000 1.009 725 I CB 2.233 40.193 38.000 -0.067 0.000 1.301 725 I HN 0.129 nan 8.210 nan 0.000 0.503 726 D N -0.188 120.145 120.400 -0.112 0.000 2.654 726 D HA 0.186 4.825 4.640 -0.002 0.000 0.255 726 D C 0.561 176.872 176.300 0.019 0.000 1.101 726 D CA -0.571 53.397 54.000 -0.053 0.000 1.116 726 D CB 0.226 40.946 40.800 -0.134 0.000 1.348 726 D HN 0.731 nan 8.370 nan 0.000 0.609 727 Y N -0.861 119.479 120.300 0.066 0.000 2.556 727 Y HA 0.059 4.607 4.550 -0.003 0.000 0.290 727 Y C 1.583 177.546 175.900 0.105 0.000 1.149 727 Y CA 0.796 58.960 58.100 0.107 0.000 1.329 727 Y CB -0.500 38.059 38.460 0.164 0.000 0.975 727 Y HN 0.184 nan 8.280 nan 0.000 0.561 728 R N 0.941 121.126 120.500 -0.524 0.000 2.299 728 R HA 0.220 4.558 4.340 -0.002 0.000 0.197 728 R C 1.557 177.759 176.300 -0.162 0.000 0.971 728 R CA 0.464 56.339 56.100 -0.376 0.000 1.030 728 R CB -0.259 29.780 30.300 -0.434 0.000 0.932 728 R HN 0.646 nan 8.270 nan 0.000 0.477 729 G N 1.125 109.862 108.800 -0.104 0.000 2.552 729 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.265 729 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.265 729 G C -0.370 174.381 174.900 -0.249 0.000 1.234 729 G CA -0.297 44.759 45.100 -0.074 0.000 0.944 729 G HN 0.152 nan 8.290 nan 0.000 0.568 730 L N -0.340 120.575 121.223 -0.514 0.000 2.389 730 L HA 0.476 4.815 4.340 -0.002 0.000 0.249 730 L C 0.169 176.574 176.870 -0.775 0.000 1.083 730 L CA -0.971 53.553 54.840 -0.526 0.000 0.876 730 L CB 1.915 43.716 42.059 -0.430 0.000 1.489 730 L HN 0.707 nan 8.230 nan 0.000 0.412 731 N N 0.284 118.732 118.700 -0.420 0.000 2.415 731 N HA 0.042 4.780 4.740 -0.002 0.000 0.250 731 N C 0.226 175.614 175.510 -0.203 0.000 1.127 731 N CA 0.110 52.981 53.050 -0.297 0.000 0.945 731 N CB 0.531 38.946 38.487 -0.121 0.000 1.196 731 N HN 0.423 nan 8.380 nan 0.000 0.499 732 Y N 2.054 122.394 120.300 0.066 0.000 2.207 732 Y HA -0.195 4.354 4.550 -0.003 0.000 0.287 732 Y C 2.133 178.107 175.900 0.123 0.000 1.156 732 Y CA 1.131 59.311 58.100 0.132 0.000 1.182 732 Y CB -0.376 38.145 38.460 0.102 0.000 0.979 732 Y HN 0.564 nan 8.280 nan 0.000 0.521 733 D N -0.918 119.595 120.400 0.188 0.000 2.117 733 D HA -0.171 4.468 4.640 -0.002 0.000 0.198 733 D C 2.420 178.768 176.300 0.080 0.000 0.982 733 D CA 1.529 55.595 54.000 0.110 0.000 0.828 733 D CB -0.177 40.665 40.800 0.070 0.000 0.967 733 D HN 0.129 nan 8.370 nan 0.000 0.464 734 S N -1.494 114.252 115.700 0.076 0.000 2.368 734 S HA -0.149 4.320 4.470 -0.002 0.000 0.224 734 S C 1.807 176.472 174.600 0.109 0.000 1.029 734 S CA 0.894 59.132 58.200 0.063 0.000 0.988 734 S CB -0.749 62.475 63.200 0.041 0.000 0.838 734 S HN 0.481 nan 8.310 nan 0.000 0.462 735 F N 2.082 122.010 119.950 -0.037 0.000 2.102 735 F HA -0.090 4.435 4.527 -0.003 0.000 0.298 735 F C 2.566 178.331 175.800 -0.058 0.000 1.105 735 F CA 1.698 59.655 58.000 -0.071 0.000 1.239 735 F CB -0.227 38.753 39.000 -0.035 0.000 0.991 735 F HN 0.131 nan 8.300 nan 0.000 0.474 736 R N 0.562 120.993 120.500 -0.115 0.000 2.091 736 R HA -0.168 4.171 4.340 -0.002 0.000 0.238 736 R C 2.382 178.587 176.300 -0.159 0.000 1.136 736 R CA 1.739 57.705 56.100 -0.224 0.000 0.959 736 R CB -0.237 30.021 30.300 -0.070 0.000 0.856 736 R HN 0.296 nan 8.270 nan 0.000 0.437 737 R N -0.239 120.219 120.500 -0.069 0.000 2.115 737 R HA -0.084 4.255 4.340 -0.002 0.000 0.230 737 R C 2.051 178.333 176.300 -0.031 0.000 1.111 737 R CA 1.400 57.472 56.100 -0.046 0.000 0.976 737 R CB -0.361 29.923 30.300 -0.027 0.000 0.870 737 R HN 0.252 nan 8.270 nan 0.000 0.445 738 N N 0.588 119.283 118.700 -0.009 0.000 2.142 738 N HA -0.114 4.624 4.740 -0.002 0.000 0.186 738 N C 1.482 177.097 175.510 0.175 0.000 1.023 738 N CA 0.875 53.992 53.050 0.112 0.000 0.852 738 N CB -0.021 38.549 38.487 0.140 0.000 0.998 738 N HN -0.013 nan 8.380 nan 0.000 0.424 739 L N 1.518 122.684 121.223 -0.095 0.000 2.042 739 L HA -0.089 4.249 4.340 -0.002 0.000 0.210 739 L C 2.293 179.198 176.870 0.058 0.000 1.076 739 L CA 1.561 56.346 54.840 -0.090 0.000 0.749 739 L CB -1.079 40.748 42.059 -0.387 0.000 0.893 739 L HN 0.374 nan 8.230 nan 0.000 0.432 740 E N 0.048 120.246 120.200 -0.003 0.000 2.051 740 E HA -0.269 4.079 4.350 -0.002 0.000 0.192 740 E C 2.336 178.971 176.600 0.059 0.000 0.991 740 E CA 1.353 57.761 56.400 0.013 0.000 0.799 740 E CB -0.004 29.680 29.700 -0.025 0.000 0.748 740 E HN 0.570 nan 8.360 nan 0.000 0.449 741 R N -0.682 119.849 120.500 0.052 0.000 2.092 741 R HA -0.098 4.241 4.340 -0.002 0.000 0.231 741 R C 2.080 178.462 176.300 0.137 0.000 1.119 741 R CA 1.495 57.608 56.100 0.022 0.000 0.970 741 R CB -0.710 29.462 30.300 -0.214 0.000 0.864 741 R HN 0.139 nan 8.270 nan 0.000 0.440 742 F N 1.660 121.742 119.950 0.219 0.000 2.259 742 F HA 0.090 4.616 4.527 -0.003 0.000 0.298 742 F C 2.764 178.641 175.800 0.128 0.000 1.088 742 F CA 1.210 59.350 58.000 0.234 0.000 1.358 742 F CB -0.186 38.989 39.000 0.292 0.000 1.040 742 F HN 0.177 nan 8.300 nan 0.000 0.505 743 A N -0.170 122.804 122.820 0.256 0.000 1.930 743 A HA -0.144 4.174 4.320 -0.002 0.000 0.217 743 A C 2.202 179.839 177.584 0.088 0.000 1.175 743 A CA 1.181 53.301 52.037 0.139 0.000 0.627 743 A CB -0.385 18.664 19.000 0.082 0.000 0.815 743 A HN 0.074 nan 8.150 nan 0.000 0.443 744 K N -0.028 120.420 120.400 0.079 0.000 2.360 744 K HA 0.004 4.322 4.320 -0.002 0.000 0.201 744 K C 1.402 178.017 176.600 0.024 0.000 1.046 744 K CA 0.691 57.004 56.287 0.044 0.000 0.945 744 K CB -0.433 32.093 32.500 0.043 0.000 0.750 744 K HN 0.557 nan 8.250 nan 0.000 0.464 745 L N -0.124 121.112 121.223 0.022 0.000 2.599 745 L HA 0.043 4.382 4.340 -0.002 0.000 0.230 745 L C 0.877 177.734 176.870 -0.022 0.000 1.141 745 L CA 0.427 55.240 54.840 -0.044 0.000 0.877 745 L CB -0.323 41.662 42.059 -0.122 0.000 1.009 745 L HN 0.325 nan 8.230 nan 0.000 0.447 746 G N 0.753 109.562 108.800 0.014 0.000 2.165 746 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.226 746 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.226 746 G C -0.148 174.772 174.900 0.034 0.000 1.035 746 G CA -0.301 44.808 45.100 0.016 0.000 0.744 746 G HN 0.208 nan 8.290 nan 0.000 0.501 747 L N -0.236 121.027 121.223 0.067 0.000 2.334 747 L HA 0.550 4.889 4.340 -0.002 0.000 0.275 747 L C 0.846 177.772 176.870 0.092 0.000 1.036 747 L CA -0.904 53.992 54.840 0.094 0.000 0.807 747 L CB 1.478 43.626 42.059 0.149 0.000 1.231 747 L HN 0.199 nan 8.230 nan 0.000 0.438 748 Q N 2.211 122.072 119.800 0.102 0.000 2.259 748 Q HA 0.551 4.890 4.340 -0.002 0.000 0.246 748 Q C -0.983 175.041 176.000 0.039 0.000 0.920 748 Q CA -0.290 55.543 55.803 0.051 0.000 0.895 748 Q CB 2.098 30.911 28.738 0.125 0.000 1.220 748 Q HN 0.446 nan 8.270 nan 0.000 0.439 749 I N 2.054 122.544 120.570 -0.133 0.000 2.474 749 I HA 0.364 4.532 4.170 -0.002 0.000 0.294 749 I C -1.233 174.687 176.117 -0.329 0.000 1.005 749 I CA -0.868 60.397 61.300 -0.057 0.000 1.113 749 I CB 1.071 39.122 38.000 0.085 0.000 1.289 749 I HN 0.529 nan 8.210 nan 0.000 0.436 750 Y N 5.483 125.814 120.300 0.052 0.000 2.406 750 Y HA 0.461 5.009 4.550 -0.002 0.000 0.340 750 Y C -0.309 175.643 175.900 0.086 0.000 0.975 750 Y CA -0.972 57.149 58.100 0.035 0.000 1.056 750 Y CB 1.843 40.278 38.460 -0.041 0.000 1.210 750 Y HN 0.227 nan 8.280 nan 0.000 0.448 751 I N 3.273 123.952 120.570 0.180 0.000 2.297 751 I HA 0.133 4.301 4.170 -0.002 0.000 0.291 751 I C 1.150 177.316 176.117 0.081 0.000 1.033 751 I CA -0.207 61.161 61.300 0.114 0.000 1.253 751 I CB 0.769 38.764 38.000 -0.007 0.000 1.396 751 I HN 0.868 nan 8.210 nan 0.000 0.476 752 T N 1.792 116.372 114.554 0.042 0.000 3.039 752 T HA 0.188 4.537 4.350 -0.002 0.000 0.250 752 T C 0.675 175.325 174.700 -0.084 0.000 1.052 752 T CA 0.293 62.405 62.100 0.019 0.000 1.125 752 T CB 0.135 68.999 68.868 -0.006 0.000 0.908 752 T HN 0.557 nan 8.240 nan 0.000 0.473 753 E N 0.735 120.775 120.200 -0.267 0.000 4.017 753 E HA 0.334 4.683 4.350 -0.002 0.000 0.205 753 E C -0.730 175.654 176.600 -0.360 0.000 1.054 753 E CA -0.272 55.926 56.400 -0.336 0.000 1.398 753 E CB 0.575 29.636 29.700 -1.065 0.000 1.164 753 E HN 0.421 nan 8.360 nan 0.000 0.445 754 M N 2.805 122.263 119.600 -0.237 0.000 2.238 754 M HA 0.038 4.516 4.480 -0.002 0.000 0.350 754 M C -1.165 175.160 176.300 0.042 0.000 1.321 754 M CA 0.747 55.873 55.300 -0.289 0.000 1.097 754 M CB 0.203 32.401 32.600 -0.671 0.000 1.713 754 M HN 0.137 nan 8.290 nan 0.000 0.455 755 D N 3.246 123.758 120.400 0.187 0.000 2.717 755 D HA 0.420 5.058 4.640 -0.002 0.000 0.223 755 D C -1.502 174.962 176.300 0.274 0.000 1.240 755 D CA -0.677 53.568 54.000 0.408 0.000 0.801 755 D CB 1.401 42.545 40.800 0.574 0.000 1.556 755 D HN 0.286 nan 8.370 nan 0.000 0.462 756 V N 1.275 121.358 119.914 0.282 0.000 2.276 756 V HA 0.341 4.460 4.120 -0.002 0.000 0.268 756 V C 0.322 176.526 176.094 0.183 0.000 1.032 756 V CA -0.953 61.465 62.300 0.197 0.000 0.810 756 V CB 0.186 32.145 31.823 0.226 0.000 1.060 756 V HN 0.602 nan 8.190 nan 0.000 0.446 757 R N 4.629 125.195 120.500 0.109 0.000 2.590 757 R HA 0.605 4.944 4.340 -0.002 0.000 0.274 757 R C -0.341 176.121 176.300 0.269 0.000 1.061 757 R CA -0.168 56.011 56.100 0.133 0.000 1.081 757 R CB 0.740 31.009 30.300 -0.051 0.000 0.984 757 R HN 0.695 nan 8.270 nan 0.000 0.448 758 I N -1.881 118.811 120.570 0.204 0.000 2.892 758 I HA 0.573 4.742 4.170 -0.002 0.000 0.306 758 I C -2.760 173.128 176.117 -0.383 0.000 1.078 758 I CA -3.818 57.442 61.300 -0.067 0.000 1.032 758 I CB 2.593 40.485 38.000 -0.180 0.000 1.229 758 I HN 0.384 nan 8.210 nan 0.000 0.435 759 P HA 0.203 nan 4.420 nan 0.000 0.269 759 P C -0.302 176.662 177.300 -0.560 0.000 1.209 759 P CA -0.040 62.429 63.100 -1.052 0.000 0.776 759 P CB 0.540 31.612 31.700 -1.046 0.000 0.876 760 L N 1.730 122.726 121.223 -0.378 0.000 3.036 760 L HA 0.140 4.479 4.340 -0.002 0.000 0.237 760 L C 1.065 177.865 176.870 -0.116 0.000 1.319 760 L CA 0.309 55.042 54.840 -0.177 0.000 1.112 760 L CB -0.703 41.286 42.059 -0.117 0.000 1.480 760 L HN 0.485 nan 8.230 nan 0.000 0.506 761 S N -2.618 113.020 115.700 -0.104 0.000 3.792 761 S HA 0.215 4.684 4.470 -0.002 0.000 0.229 761 S C 1.211 175.831 174.600 0.033 0.000 1.118 761 S CA 0.405 58.582 58.200 -0.038 0.000 0.877 761 S CB -0.046 63.119 63.200 -0.058 0.000 1.077 761 S HN 0.258 nan 8.310 nan 0.000 0.546 762 G N 1.870 110.743 108.800 0.122 0.000 2.379 762 G HA2 0.294 4.253 3.960 -0.002 0.000 0.287 762 G HA3 0.294 4.253 3.960 -0.002 0.000 0.287 762 G C -0.006 174.954 174.900 0.101 0.000 1.422 762 G CA 0.226 45.413 45.100 0.146 0.000 1.081 762 G HN 0.699 nan 8.290 nan 0.000 0.569 763 S N -0.719 114.947 115.700 -0.057 0.000 2.457 763 S HA 0.023 4.492 4.470 -0.002 0.000 0.294 763 S C 1.344 175.955 174.600 0.018 0.000 1.201 763 S CA 0.335 58.498 58.200 -0.062 0.000 1.112 763 S CB 0.298 63.416 63.200 -0.136 0.000 1.018 763 S HN 0.644 nan 8.310 nan 0.000 0.511 764 E N 3.417 123.676 120.200 0.097 0.000 2.118 764 E HA -0.240 4.109 4.350 -0.002 0.000 0.195 764 E C 1.713 178.373 176.600 0.099 0.000 0.992 764 E CA 1.581 58.066 56.400 0.141 0.000 0.804 764 E CB -0.125 29.625 29.700 0.084 0.000 0.741 764 E HN 0.944 nan 8.360 nan 0.000 0.458 765 E N -0.524 119.708 120.200 0.053 0.000 2.085 765 E HA -0.259 4.089 4.350 -0.002 0.000 0.194 765 E C 1.983 178.600 176.600 0.029 0.000 0.994 765 E CA 1.369 57.792 56.400 0.038 0.000 0.801 765 E CB -0.329 29.387 29.700 0.027 0.000 0.743 765 E HN 0.441 nan 8.360 nan 0.000 0.453 766 Y N -0.108 120.111 120.300 -0.135 0.000 2.145 766 Y HA -0.286 4.263 4.550 -0.002 0.000 0.286 766 Y C 1.815 177.615 175.900 -0.166 0.000 1.145 766 Y CA 2.023 60.001 58.100 -0.204 0.000 1.148 766 Y CB -0.427 37.807 38.460 -0.376 0.000 0.981 766 Y HN 0.103 nan 8.280 nan 0.000 0.507 767 Y N 0.159 120.454 120.300 -0.009 0.000 2.224 767 Y HA -0.208 4.341 4.550 -0.002 0.000 0.289 767 Y C 2.384 178.227 175.900 -0.095 0.000 1.146 767 Y CA 1.384 59.398 58.100 -0.143 0.000 1.182 767 Y CB -0.807 37.565 38.460 -0.147 0.000 0.983 767 Y HN 0.158 nan 8.280 nan 0.000 0.524 768 L N -0.127 121.158 121.223 0.103 0.000 2.201 768 L HA -0.215 4.124 4.340 -0.002 0.000 0.212 768 L C 2.462 179.352 176.870 0.033 0.000 1.105 768 L CA 1.422 56.307 54.840 0.075 0.000 0.775 768 L CB -0.419 41.679 42.059 0.066 0.000 0.913 768 L HN 0.178 nan 8.230 nan 0.000 0.440 769 K N 0.243 120.622 120.400 -0.035 0.000 2.062 769 K HA -0.139 4.179 4.320 -0.002 0.000 0.205 769 K C 2.169 178.735 176.600 -0.057 0.000 1.051 769 K CA 0.906 57.158 56.287 -0.059 0.000 0.941 769 K CB 0.212 32.643 32.500 -0.115 0.000 0.719 769 K HN 0.073 nan 8.250 nan 0.000 0.440 770 K N 0.841 121.177 120.400 -0.107 0.000 2.097 770 K HA -0.199 4.119 4.320 -0.002 0.000 0.205 770 K C 2.144 178.810 176.600 0.110 0.000 1.050 770 K CA 1.353 57.638 56.287 -0.004 0.000 0.938 770 K CB -0.225 32.312 32.500 0.062 0.000 0.718 770 K HN 0.396 nan 8.250 nan 0.000 0.442 771 Q N 0.600 120.481 119.800 0.136 0.000 2.096 771 Q HA -0.149 4.190 4.340 -0.002 0.000 0.204 771 Q C 1.981 178.060 176.000 0.132 0.000 0.982 771 Q CA 1.693 57.595 55.803 0.165 0.000 0.850 771 Q CB -0.071 28.763 28.738 0.161 0.000 0.901 771 Q HN 0.298 nan 8.270 nan 0.000 0.422 772 A N 0.697 123.570 122.820 0.088 0.000 1.898 772 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 772 A C 1.780 179.400 177.584 0.059 0.000 1.181 772 A CA 1.608 53.686 52.037 0.067 0.000 0.620 772 A CB -0.523 18.505 19.000 0.047 0.000 0.819 772 A HN 0.534 nan 8.150 nan 0.000 0.442 773 E N -0.395 119.837 120.200 0.052 0.000 2.077 773 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 773 E C 1.992 178.628 176.600 0.061 0.000 0.989 773 E CA 1.319 57.744 56.400 0.041 0.000 0.800 773 E CB -0.276 29.447 29.700 0.037 0.000 0.746 773 E HN 0.392 nan 8.360 nan 0.000 0.452 774 V N 0.751 120.734 119.914 0.114 0.000 2.261 774 V HA -0.327 3.792 4.120 -0.002 0.000 0.246 774 V C 2.444 178.633 176.094 0.157 0.000 1.047 774 V CA 1.625 64.021 62.300 0.160 0.000 1.015 774 V CB -0.461 31.471 31.823 0.182 0.000 0.642 774 V HN 0.488 nan 8.190 nan 0.000 0.446 775 C N 0.182 119.591 119.300 0.181 0.000 2.413 775 C HA -0.140 4.319 4.460 -0.002 0.000 0.276 775 C C 3.105 178.234 174.990 0.233 0.000 1.248 775 C CA 0.869 60.043 59.018 0.259 0.000 1.742 775 C CB -1.395 26.489 27.740 0.240 0.000 2.017 775 C HN 0.649 nan 8.230 nan 0.000 0.481 776 A N 0.340 123.219 122.820 0.099 0.000 1.902 776 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 776 A C 2.069 179.697 177.584 0.074 0.000 1.181 776 A CA 2.339 54.410 52.037 0.058 0.000 0.623 776 A CB -0.502 18.501 19.000 0.005 0.000 0.818 776 A HN 0.551 nan 8.150 nan 0.000 0.443 777 K N -0.098 120.294 120.400 -0.013 0.000 2.057 777 K HA -0.042 4.276 4.320 -0.002 0.000 0.206 777 K C 1.670 178.248 176.600 -0.036 0.000 1.050 777 K CA 1.336 57.521 56.287 -0.170 0.000 0.935 777 K CB -0.354 31.795 32.500 -0.586 0.000 0.715 777 K HN 0.354 nan 8.250 nan 0.000 0.439 778 I N 0.330 120.959 120.570 0.099 0.000 2.179 778 I HA -0.239 3.930 4.170 -0.002 0.000 0.242 778 I C 2.111 178.351 176.117 0.205 0.000 1.088 778 I CA 1.474 62.892 61.300 0.196 0.000 1.357 778 I CB -0.975 37.108 38.000 0.138 0.000 1.051 778 I HN 0.100 nan 8.210 nan 0.000 0.409 779 F N 1.320 121.319 119.950 0.081 0.000 2.134 779 F HA -0.264 4.262 4.527 -0.002 0.000 0.299 779 F C 2.426 178.253 175.800 0.046 0.000 1.097 779 F CA 1.956 60.002 58.000 0.076 0.000 1.264 779 F CB -0.352 38.693 39.000 0.075 0.000 1.001 779 F HN 0.140 nan 8.300 nan 0.000 0.479 780 D N 0.485 121.003 120.400 0.198 0.000 2.104 780 D HA -0.206 4.432 4.640 -0.002 0.000 0.194 780 D C 2.113 178.441 176.300 0.046 0.000 0.994 780 D CA 1.598 55.653 54.000 0.091 0.000 0.830 780 D CB -0.211 40.610 40.800 0.035 0.000 0.959 780 D HN 0.273 nan 8.370 nan 0.000 0.452 781 I N -0.266 120.334 120.570 0.050 0.000 2.252 781 I HA -0.262 3.906 4.170 -0.002 0.000 0.245 781 I C 2.391 178.475 176.117 -0.055 0.000 1.102 781 I CA 0.479 61.783 61.300 0.007 0.000 1.385 781 I CB -0.164 37.883 38.000 0.078 0.000 1.064 781 I HN 0.249 nan 8.210 nan 0.000 0.414 782 C N 0.640 119.925 119.300 -0.025 0.000 2.429 782 C HA -0.125 4.333 4.460 -0.002 0.000 0.277 782 C C 2.655 177.599 174.990 -0.076 0.000 1.262 782 C CA 0.562 59.526 59.018 -0.089 0.000 1.733 782 C CB -0.965 26.707 27.740 -0.113 0.000 2.010 782 C HN 0.448 nan 8.230 nan 0.000 0.483 783 L N 0.544 121.746 121.223 -0.034 0.000 2.362 783 L HA -0.109 4.229 4.340 -0.002 0.000 0.219 783 L C 1.590 178.448 176.870 -0.020 0.000 1.134 783 L CA 1.127 55.959 54.840 -0.012 0.000 0.807 783 L CB -0.543 41.539 42.059 0.039 0.000 0.927 783 L HN 0.329 nan 8.230 nan 0.000 0.447 784 D N -0.707 119.675 120.400 -0.031 0.000 2.340 784 D HA -0.017 4.621 4.640 -0.002 0.000 0.220 784 D C 0.535 176.805 176.300 -0.049 0.000 1.039 784 D CA 0.473 54.453 54.000 -0.034 0.000 0.866 784 D CB -0.002 40.779 40.800 -0.032 0.000 0.913 784 D HN 0.085 nan 8.370 nan 0.000 0.523 785 N N 0.902 119.563 118.700 -0.066 0.000 2.518 785 N HA 0.106 4.844 4.740 -0.002 0.000 0.254 785 N C -2.000 173.477 175.510 -0.056 0.000 0.979 785 N CA -1.726 51.284 53.050 -0.068 0.000 0.930 785 N CB 2.231 40.657 38.487 -0.102 0.000 1.152 785 N HN -0.173 nan 8.380 nan 0.000 0.505 786 P HA -0.089 nan 4.420 nan 0.000 0.226 786 P C 0.774 178.049 177.300 -0.041 0.000 1.146 786 P CA 0.622 63.700 63.100 -0.035 0.000 0.773 786 P CB 0.346 32.032 31.700 -0.023 0.000 0.772 787 A N -0.048 122.748 122.820 -0.041 0.000 2.067 787 A HA 0.056 4.374 4.320 -0.002 0.000 0.217 787 A C 1.239 178.765 177.584 -0.096 0.000 1.156 787 A CA 0.364 52.376 52.037 -0.042 0.000 0.683 787 A CB -0.810 18.189 19.000 -0.003 0.000 0.808 787 A HN 0.087 nan 8.150 nan 0.000 0.455 788 V N 1.941 121.793 119.914 -0.104 0.000 2.446 788 V HA 0.062 4.180 4.120 -0.002 0.000 0.276 788 V C 0.770 176.752 176.094 -0.187 0.000 1.030 788 V CA 0.062 62.269 62.300 -0.155 0.000 1.033 788 V CB 0.746 32.502 31.823 -0.113 0.000 0.993 788 V HN 0.352 nan 8.190 nan 0.000 0.477 789 K N 3.309 123.497 120.400 -0.353 0.000 2.352 789 K HA 0.505 4.824 4.320 -0.002 0.000 0.194 789 K C 0.407 176.973 176.600 -0.056 0.000 1.038 789 K CA 0.627 56.767 56.287 -0.245 0.000 1.023 789 K CB 0.938 33.221 32.500 -0.362 0.000 0.840 789 K HN 0.735 nan 8.250 nan 0.000 0.519 790 A N 0.736 123.493 122.820 -0.105 0.000 2.599 790 A HA 0.682 5.000 4.320 -0.002 0.000 0.294 790 A C -1.550 176.087 177.584 0.088 0.000 1.055 790 A CA -0.720 51.398 52.037 0.134 0.000 0.683 790 A CB 1.021 20.220 19.000 0.331 0.000 1.278 790 A HN 0.068 nan 8.150 nan 0.000 0.412 791 I N 1.214 121.854 120.570 0.117 0.000 2.478 791 I HA 0.413 4.581 4.170 -0.002 0.000 0.287 791 I C -0.460 175.767 176.117 0.182 0.000 1.042 791 I CA -0.197 61.126 61.300 0.038 0.000 1.067 791 I CB 2.153 40.030 38.000 -0.206 0.000 1.233 791 I HN 0.738 nan 8.210 nan 0.000 0.431 792 Q N 4.572 124.452 119.800 0.134 0.000 2.413 792 Q HA 0.604 4.942 4.340 -0.002 0.000 0.276 792 Q C -1.514 174.567 176.000 0.136 0.000 1.099 792 Q CA -0.801 55.131 55.803 0.216 0.000 0.814 792 Q CB 3.282 32.137 28.738 0.195 0.000 1.379 792 Q HN 0.374 nan 8.270 nan 0.000 0.436 793 F N 0.181 120.253 119.950 0.203 0.000 2.432 793 F HA 0.271 4.796 4.527 -0.003 0.000 0.329 793 F C -0.066 175.929 175.800 0.325 0.000 1.076 793 F CA -0.495 57.665 58.000 0.267 0.000 1.018 793 F CB 1.056 40.231 39.000 0.291 0.000 1.201 793 F HN 0.507 nan 8.300 nan 0.000 0.489 794 W N 4.504 125.958 121.300 0.256 0.000 1.438 794 W HA 0.425 5.083 4.660 -0.003 0.000 0.455 794 W C 0.205 176.887 176.519 0.271 0.000 0.656 794 W CA 0.327 57.768 57.345 0.159 0.000 2.049 794 W CB -0.345 29.204 29.460 0.148 0.000 1.683 794 W HN 0.746 nan 8.180 nan 0.000 0.228 795 G N 1.831 110.758 108.800 0.212 0.000 2.362 795 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.517 795 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.517 795 G C -0.781 174.362 174.900 0.405 0.000 1.256 795 G CA -0.186 45.055 45.100 0.235 0.000 1.027 795 G HN 0.596 nan 8.290 nan 0.000 0.491 796 F N -2.832 117.261 119.950 0.239 0.000 2.897 796 F HA 0.551 5.077 4.527 -0.003 0.000 0.377 796 F C 0.390 176.371 175.800 0.300 0.000 0.917 796 F CA 0.763 58.911 58.000 0.248 0.000 1.079 796 F CB 0.589 39.733 39.000 0.240 0.000 1.068 796 F HN 0.918 nan 8.300 nan 0.000 0.581 797 T N 0.747 115.165 114.554 -0.226 0.000 2.829 797 T HA 0.286 4.634 4.350 -0.002 0.000 0.280 797 T C 0.275 174.914 174.700 -0.101 0.000 0.999 797 T CA -0.345 61.680 62.100 -0.125 0.000 0.983 797 T CB 1.229 69.829 68.868 -0.446 0.000 0.968 797 T HN 0.114 nan 8.240 nan 0.000 0.446 798 D N 2.628 122.993 120.400 -0.058 0.000 2.351 798 D HA -0.054 4.585 4.640 -0.002 0.000 0.216 798 D C 1.666 177.884 176.300 -0.136 0.000 0.968 798 D CA 0.749 54.726 54.000 -0.038 0.000 0.899 798 D CB 0.226 41.017 40.800 -0.014 0.000 0.907 798 D HN 0.646 nan 8.370 nan 0.000 0.514 799 K N -0.279 119.931 120.400 -0.317 0.000 2.148 799 K HA -0.122 4.197 4.320 -0.002 0.000 0.204 799 K C -0.209 176.038 176.600 -0.588 0.000 1.050 799 K CA 0.796 56.758 56.287 -0.542 0.000 0.942 799 K CB 0.184 32.165 32.500 -0.865 0.000 0.724 799 K HN 0.040 nan 8.250 nan 0.000 0.446 800 Y N 0.033 120.299 120.300 -0.058 0.000 2.646 800 Y HA 0.373 4.922 4.550 -0.002 0.000 0.334 800 Y C -0.728 175.203 175.900 0.052 0.000 1.004 800 Y CA -0.837 57.260 58.100 -0.005 0.000 1.301 800 Y CB 1.626 40.083 38.460 -0.005 0.000 1.093 800 Y HN -0.149 nan 8.280 nan 0.000 0.530 801 S N 2.872 118.715 115.700 0.239 0.000 2.536 801 S HA 0.305 4.773 4.470 -0.002 0.000 0.271 801 S C 0.066 174.890 174.600 0.373 0.000 1.134 801 S CA -0.775 57.617 58.200 0.321 0.000 0.897 801 S CB 0.726 64.090 63.200 0.274 0.000 1.094 801 S HN 0.687 nan 8.310 nan 0.000 0.473 802 W N 4.864 126.296 121.300 0.221 0.000 2.678 802 W HA 0.126 4.785 4.660 -0.002 0.000 0.256 802 W C 0.850 177.513 176.519 0.240 0.000 1.280 802 W CA 0.679 58.151 57.345 0.212 0.000 1.345 802 W CB -1.759 27.843 29.460 0.236 0.000 1.118 802 W HN 0.427 nan 8.180 nan 0.000 0.629 803 V N 3.389 123.147 119.914 -0.260 0.000 2.231 803 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 803 V C -0.010 176.071 176.094 -0.021 0.000 1.054 803 V CA 2.955 65.104 62.300 -0.253 0.000 1.015 803 V CB -2.162 29.698 31.823 0.061 0.000 0.638 803 V HN -0.026 nan 8.190 nan 0.000 0.444 804 P HA -0.138 nan 4.420 nan 0.000 0.216 804 P C 1.573 178.889 177.300 0.027 0.000 1.150 804 P CA 1.933 65.070 63.100 0.062 0.000 0.843 804 P CB -0.313 31.421 31.700 0.057 0.000 0.787 805 G N -2.690 106.123 108.800 0.022 0.000 2.572 805 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.216 805 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.216 805 G C 1.126 176.012 174.900 -0.023 0.000 1.133 805 G CA 0.119 45.234 45.100 0.024 0.000 0.791 805 G HN 0.216 nan 8.290 nan 0.000 0.538 806 F N -0.173 119.563 119.950 -0.355 0.000 2.514 806 F HA 0.466 4.992 4.527 -0.002 0.000 0.281 806 F C 0.051 175.443 175.800 -0.679 0.000 1.060 806 F CA -0.853 56.773 58.000 -0.622 0.000 1.397 806 F CB 0.585 38.883 39.000 -1.169 0.000 1.129 806 F HN -0.055 nan 8.300 nan 0.000 0.620 807 F N 2.916 122.741 119.950 -0.208 0.000 2.329 807 F HA 0.297 4.823 4.527 -0.002 0.000 0.362 807 F C 0.375 176.148 175.800 -0.045 0.000 1.113 807 F CA -1.064 56.820 58.000 -0.194 0.000 1.212 807 F CB -0.086 38.795 39.000 -0.199 0.000 1.509 807 F HN -0.348 nan 8.300 nan 0.000 0.546 808 K N 1.708 122.140 120.400 0.052 0.000 2.504 808 K HA 0.093 4.412 4.320 -0.002 0.000 0.278 808 K C 1.213 177.927 176.600 0.190 0.000 1.025 808 K CA 1.221 57.553 56.287 0.075 0.000 1.093 808 K CB 0.199 32.703 32.500 0.005 0.000 0.873 808 K HN 0.927 nan 8.250 nan 0.000 0.483 809 G N 3.243 112.110 108.800 0.112 0.000 2.199 809 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.254 809 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.254 809 G C -0.371 174.471 174.900 -0.097 0.000 0.982 809 G CA 0.349 45.460 45.100 0.019 0.000 0.632 809 G HN 0.560 nan 8.290 nan 0.000 0.529 810 Y N -0.056 120.242 120.300 -0.004 0.000 2.587 810 Y HA 0.709 5.258 4.550 -0.002 0.000 0.337 810 Y C 0.958 176.856 175.900 -0.003 0.000 1.065 810 Y CA 0.253 58.339 58.100 -0.023 0.000 1.126 810 Y CB 2.083 40.530 38.460 -0.022 0.000 1.279 810 Y HN 0.626 nan 8.280 nan 0.000 0.489 811 G N -0.439 108.446 108.800 0.141 0.000 2.393 811 G HA2 0.210 4.168 3.960 -0.002 0.000 0.264 811 G HA3 0.210 4.168 3.960 -0.002 0.000 0.264 811 G C -1.228 173.726 174.900 0.089 0.000 1.221 811 G CA -1.020 44.141 45.100 0.103 0.000 0.912 811 G HN 0.443 nan 8.290 nan 0.000 0.483 812 K N -0.492 119.951 120.400 0.072 0.000 3.415 812 K HA -0.189 4.130 4.320 -0.002 0.000 0.271 812 K C 1.068 177.736 176.600 0.114 0.000 0.876 812 K CA 0.548 56.878 56.287 0.072 0.000 0.670 812 K CB -1.181 31.345 32.500 0.043 0.000 1.510 812 K HN 1.065 nan 8.250 nan 0.000 0.455 813 A N 0.273 123.189 122.820 0.161 0.000 2.345 813 A HA 0.258 4.576 4.320 -0.002 0.000 0.225 813 A C 0.624 178.375 177.584 0.278 0.000 1.243 813 A CA 0.009 52.176 52.037 0.217 0.000 0.875 813 A CB 0.321 19.465 19.000 0.240 0.000 0.929 813 A HN 0.300 nan 8.150 nan 0.000 0.502 814 L N -1.993 119.367 121.223 0.229 0.000 2.391 814 L HA 0.419 4.758 4.340 -0.002 0.000 0.266 814 L C 1.332 178.264 176.870 0.104 0.000 1.035 814 L CA -0.831 54.150 54.840 0.235 0.000 0.877 814 L CB 0.589 42.799 42.059 0.252 0.000 1.504 814 L HN 0.134 nan 8.230 nan 0.000 0.503 815 L N -0.688 120.554 121.223 0.032 0.000 2.179 815 L HA 0.057 4.396 4.340 -0.002 0.000 0.208 815 L C -0.259 176.424 176.870 -0.312 0.000 1.096 815 L CA 1.111 55.861 54.840 -0.150 0.000 0.779 815 L CB 0.004 41.963 42.059 -0.167 0.000 0.922 815 L HN 0.227 nan 8.230 nan 0.000 0.443 816 F N -0.403 119.563 119.950 0.028 0.000 2.561 816 F HA 0.273 4.798 4.527 -0.002 0.000 0.321 816 F C 0.321 176.086 175.800 -0.059 0.000 1.065 816 F CA -1.852 56.133 58.000 -0.024 0.000 0.934 816 F CB 0.958 39.982 39.000 0.041 0.000 1.215 816 F HN -0.083 nan 8.300 nan 0.000 0.471 817 D N 0.086 120.544 120.400 0.097 0.000 2.398 817 D HA 0.112 4.750 4.640 -0.002 0.000 0.264 817 D C 0.632 176.862 176.300 -0.118 0.000 1.263 817 D CA -0.236 53.763 54.000 -0.001 0.000 1.037 817 D CB 0.375 41.178 40.800 0.005 0.000 1.101 817 D HN 0.478 nan 8.370 nan 0.000 0.551 818 E N -1.405 118.706 120.200 -0.148 0.000 2.333 818 E HA -0.080 4.268 4.350 -0.002 0.000 0.198 818 E C 0.565 176.995 176.600 -0.285 0.000 1.007 818 E CA 0.904 57.150 56.400 -0.256 0.000 0.845 818 E CB -0.465 29.132 29.700 -0.172 0.000 0.766 818 E HN 0.468 nan 8.360 nan 0.000 0.507 819 N N -0.849 117.767 118.700 -0.141 0.000 2.214 819 N HA 0.083 4.821 4.740 -0.002 0.000 0.214 819 N C -0.736 174.859 175.510 0.141 0.000 1.132 819 N CA -0.115 52.934 53.050 -0.002 0.000 0.856 819 N CB 0.347 38.860 38.487 0.043 0.000 1.020 819 N HN 0.037 nan 8.380 nan 0.000 0.509 820 Y N -0.993 119.341 120.300 0.057 0.000 4.490 820 Y HA -0.266 4.283 4.550 -0.003 0.000 0.233 820 Y C -0.345 175.660 175.900 0.175 0.000 1.101 820 Y CA 0.020 58.160 58.100 0.066 0.000 2.010 820 Y CB -2.442 35.993 38.460 -0.041 0.000 1.622 820 Y HN 0.253 nan 8.280 nan 0.000 0.675 821 N N 1.620 120.471 118.700 0.253 0.000 2.479 821 N HA 0.289 5.028 4.740 -0.002 0.000 0.285 821 N C -2.581 173.011 175.510 0.136 0.000 1.075 821 N CA -1.652 51.513 53.050 0.191 0.000 0.967 821 N CB 1.057 39.608 38.487 0.108 0.000 1.137 821 N HN -0.084 nan 8.380 nan 0.000 0.472 822 P HA 0.075 nan 4.420 nan 0.000 0.267 822 P C -0.202 176.973 177.300 -0.208 0.000 1.205 822 P CA 0.293 63.047 63.100 -0.578 0.000 0.765 822 P CB 0.772 31.923 31.700 -0.916 0.000 0.828 823 K N 4.883 125.141 120.400 -0.236 0.000 2.132 823 K HA 0.284 4.602 4.320 -0.002 0.000 0.241 823 K C -1.629 175.031 176.600 0.099 0.000 1.000 823 K CA -1.756 54.521 56.287 -0.017 0.000 0.911 823 K CB -0.182 32.301 32.500 -0.028 0.000 1.093 823 K HN 0.167 nan 8.250 nan 0.000 0.460 824 P HA -0.238 nan 4.420 nan 0.000 0.216 824 P C 1.182 178.563 177.300 0.136 0.000 1.150 824 P CA 1.274 64.486 63.100 0.188 0.000 0.843 824 P CB -0.114 31.643 31.700 0.096 0.000 0.787 825 C N -2.935 116.403 119.300 0.063 0.000 2.422 825 C HA -0.145 4.313 4.460 -0.002 0.000 0.279 825 C C 2.583 177.529 174.990 -0.072 0.000 1.305 825 C CA 0.084 59.114 59.018 0.020 0.000 1.757 825 C CB -2.396 25.376 27.740 0.054 0.000 1.962 825 C HN 0.196 nan 8.230 nan 0.000 0.499 826 Y N 1.211 121.343 120.300 -0.281 0.000 2.145 826 Y HA -0.151 4.397 4.550 -0.003 0.000 0.286 826 Y C 2.458 178.121 175.900 -0.395 0.000 1.145 826 Y CA 1.967 59.783 58.100 -0.472 0.000 1.148 826 Y CB -0.720 37.260 38.460 -0.800 0.000 0.981 826 Y HN 0.360 nan 8.280 nan 0.000 0.507 827 Y N -0.324 119.935 120.300 -0.068 0.000 2.242 827 Y HA -0.161 4.387 4.550 -0.002 0.000 0.291 827 Y C 2.664 178.460 175.900 -0.173 0.000 1.137 827 Y CA 1.021 59.051 58.100 -0.116 0.000 1.181 827 Y CB -0.820 37.635 38.460 -0.008 0.000 0.989 827 Y HN 0.245 nan 8.280 nan 0.000 0.527 828 A N 0.360 123.185 122.820 0.008 0.000 1.902 828 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 828 A C 2.184 179.676 177.584 -0.153 0.000 1.181 828 A CA 1.787 53.796 52.037 -0.046 0.000 0.623 828 A CB -1.004 17.984 19.000 -0.019 0.000 0.818 828 A HN 0.501 nan 8.150 nan 0.000 0.443 829 I N -0.814 119.579 120.570 -0.294 0.000 2.252 829 I HA -0.225 3.943 4.170 -0.002 0.000 0.245 829 I C 2.528 178.392 176.117 -0.422 0.000 1.102 829 I CA 1.689 62.679 61.300 -0.517 0.000 1.385 829 I CB -0.211 37.298 38.000 -0.818 0.000 1.064 829 I HN 0.362 nan 8.210 nan 0.000 0.414 830 K N 0.909 121.059 120.400 -0.416 0.000 2.057 830 K HA -0.199 4.120 4.320 -0.002 0.000 0.207 830 K C 2.048 178.551 176.600 -0.161 0.000 1.049 830 K CA 1.308 57.402 56.287 -0.322 0.000 0.931 830 K CB 0.064 32.327 32.500 -0.396 0.000 0.714 830 K HN 0.207 nan 8.250 nan 0.000 0.440 831 E N 0.358 120.489 120.200 -0.115 0.000 2.085 831 E HA -0.172 4.176 4.350 -0.002 0.000 0.194 831 E C 2.097 178.669 176.600 -0.047 0.000 0.994 831 E CA 1.243 57.610 56.400 -0.056 0.000 0.801 831 E CB -0.169 29.512 29.700 -0.032 0.000 0.743 831 E HN 0.153 nan 8.360 nan 0.000 0.453 832 V N 1.709 121.588 119.914 -0.058 0.000 2.295 832 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 832 V C 2.570 178.671 176.094 0.011 0.000 1.049 832 V CA 1.452 63.745 62.300 -0.012 0.000 1.024 832 V CB -0.550 31.282 31.823 0.015 0.000 0.648 832 V HN 0.199 nan 8.190 nan 0.000 0.447 833 L N -0.337 120.883 121.223 -0.005 0.000 2.012 833 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 833 L C 2.598 179.471 176.870 0.005 0.000 1.073 833 L CA 1.905 56.761 54.840 0.027 0.000 0.748 833 L CB -0.732 41.333 42.059 0.010 0.000 0.891 833 L HN 0.380 nan 8.230 nan 0.000 0.431 834 E N -0.002 120.186 120.200 -0.019 0.000 2.118 834 E HA -0.284 4.065 4.350 -0.002 0.000 0.195 834 E C 2.139 178.735 176.600 -0.006 0.000 0.992 834 E CA 1.234 57.626 56.400 -0.014 0.000 0.804 834 E CB -0.065 29.622 29.700 -0.021 0.000 0.741 834 E HN 0.363 nan 8.360 nan 0.000 0.458 835 K N 1.096 121.494 120.400 -0.004 0.000 2.057 835 K HA -0.151 4.167 4.320 -0.002 0.000 0.206 835 K C 1.935 178.538 176.600 0.005 0.000 1.050 835 K CA 1.041 57.328 56.287 0.000 0.000 0.935 835 K CB 0.223 32.723 32.500 0.001 0.000 0.715 835 K HN -0.139 nan 8.250 nan 0.000 0.439 836 K N 0.820 121.228 120.400 0.013 0.000 2.097 836 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 836 K C 2.115 178.720 176.600 0.008 0.000 1.049 836 K CA 1.180 57.476 56.287 0.015 0.000 0.933 836 K CB -0.278 32.240 32.500 0.029 0.000 0.717 836 K HN 0.310 nan 8.250 nan 0.000 0.442 837 I N 0.929 121.503 120.570 0.006 0.000 2.226 837 I HA -0.258 3.910 4.170 -0.002 0.000 0.245 837 I C 2.448 178.564 176.117 -0.002 0.000 1.100 837 I CA 1.221 62.521 61.300 0.001 0.000 1.374 837 I CB -0.208 37.791 38.000 -0.002 0.000 1.057 837 I HN 0.129 nan 8.210 nan 0.000 0.413 838 E N 1.402 121.601 120.200 -0.002 0.000 2.150 838 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 838 E C 1.888 178.487 176.600 -0.002 0.000 0.985 838 E CA 1.387 57.785 56.400 -0.003 0.000 0.814 838 E CB -0.047 29.651 29.700 -0.003 0.000 0.752 838 E HN 0.440 nan 8.360 nan 0.000 0.466 839 E N -0.334 119.865 120.200 -0.001 0.000 2.274 839 E HA -0.022 4.326 4.350 -0.002 0.000 0.194 839 E C 0.558 177.157 176.600 -0.002 0.000 0.996 839 E CA 0.335 56.735 56.400 -0.001 0.000 0.840 839 E CB 0.219 29.919 29.700 0.000 0.000 0.772 839 E HN 0.142 nan 8.360 nan 0.000 0.491 840 R N 0.000 120.499 120.500 -0.002 0.000 2.786 840 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 840 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 840 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 840 R HN 0.000 nan 8.270 nan 0.000 0.535