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_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 0.000 176.096 176.094 0.003 0.000 1.182 517 V CA 0.000 62.302 62.300 0.003 0.000 1.235 517 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 518 S N 6.330 122.022 115.700 -0.013 0.000 2.669 518 S HA 0.588 5.057 4.470 -0.003 0.000 0.270 518 S C 1.119 175.689 174.600 -0.050 0.000 1.225 518 S CA -0.399 57.787 58.200 -0.023 0.000 0.991 518 S CB 1.457 64.621 63.200 -0.061 0.000 0.987 518 S HN 0.847 nan 8.310 nan 0.000 0.552 519 L N 0.768 121.946 121.223 -0.074 0.000 2.046 519 L HA -0.122 4.217 4.340 -0.003 0.000 0.208 519 L C 2.993 179.874 176.870 0.017 0.000 1.077 519 L CA 1.710 56.514 54.840 -0.060 0.000 0.747 519 L CB -0.655 41.383 42.059 -0.035 0.000 0.896 519 L HN 0.814 nan 8.230 nan 0.000 0.432 520 R N 0.439 120.945 120.500 0.010 0.000 2.115 520 R HA -0.160 4.179 4.340 -0.003 0.000 0.230 520 R C 1.760 178.072 176.300 0.019 0.000 1.111 520 R CA 1.413 57.546 56.100 0.054 0.000 0.976 520 R CB -0.554 29.778 30.300 0.053 0.000 0.870 520 R HN 0.398 nan 8.270 nan 0.000 0.445 521 E N 1.321 121.518 120.200 -0.006 0.000 2.072 521 E HA -0.114 4.234 4.350 -0.003 0.000 0.191 521 E C 2.133 178.727 176.600 -0.010 0.000 0.985 521 E CA 1.343 57.736 56.400 -0.012 0.000 0.801 521 E CB -0.131 29.559 29.700 -0.018 0.000 0.750 521 E HN 0.337 nan 8.360 nan 0.000 0.452 522 L N 0.609 121.827 121.223 -0.008 0.000 2.056 522 L HA -0.138 4.200 4.340 -0.003 0.000 0.207 522 L C 2.614 179.490 176.870 0.010 0.000 1.078 522 L CA 0.889 55.726 54.840 -0.004 0.000 0.749 522 L CB -0.503 41.548 42.059 -0.013 0.000 0.901 522 L HN 0.139 nan 8.230 nan 0.000 0.433 523 A N 0.152 122.990 122.820 0.030 0.000 1.883 523 A HA -0.286 4.032 4.320 -0.003 0.000 0.217 523 A C 2.249 179.810 177.584 -0.038 0.000 1.186 523 A CA 2.030 54.087 52.037 0.033 0.000 0.624 523 A CB -0.598 18.454 19.000 0.086 0.000 0.822 523 A HN 0.465 nan 8.150 nan 0.000 0.444 524 E N -0.130 120.040 120.200 -0.050 0.000 2.153 524 E HA -0.195 4.153 4.350 -0.003 0.000 0.194 524 E C 1.832 178.392 176.600 -0.066 0.000 0.988 524 E CA 1.416 57.763 56.400 -0.087 0.000 0.811 524 E CB -0.080 29.585 29.700 -0.059 0.000 0.746 524 E HN 0.633 nan 8.360 nan 0.000 0.466 525 K N -0.267 120.110 120.400 -0.038 0.000 2.288 525 K HA -0.015 4.304 4.320 -0.003 0.000 0.201 525 K C 1.570 178.153 176.600 -0.028 0.000 1.048 525 K CA 0.575 56.845 56.287 -0.029 0.000 0.956 525 K CB 0.186 32.675 32.500 -0.017 0.000 0.746 525 K HN 0.229 nan 8.250 nan 0.000 0.461 526 L N 0.454 121.660 121.223 -0.029 0.000 2.607 526 L HA 0.090 4.428 4.340 -0.003 0.000 0.228 526 L C 0.055 176.896 176.870 -0.048 0.000 1.123 526 L CA -0.228 54.598 54.840 -0.023 0.000 0.890 526 L CB -0.304 41.757 42.059 0.002 0.000 1.103 526 L HN 0.250 nan 8.230 nan 0.000 0.468 527 N N 1.139 119.790 118.700 -0.081 0.000 2.754 527 N HA -0.216 4.523 4.740 -0.003 0.000 0.248 527 N C -0.443 174.969 175.510 -0.164 0.000 1.093 527 N CA 0.935 53.912 53.050 -0.121 0.000 0.699 527 N CB -1.016 37.427 38.487 -0.073 0.000 1.016 527 N HN 0.599 nan 8.380 nan 0.000 0.552 528 I N -4.952 115.505 120.570 -0.187 0.000 3.264 528 I HA 0.671 4.839 4.170 -0.003 0.000 0.315 528 I C -0.813 175.167 176.117 -0.229 0.000 1.154 528 I CA -1.195 60.015 61.300 -0.151 0.000 0.962 528 I CB 1.415 39.403 38.000 -0.020 0.000 1.265 528 I HN -0.126 nan 8.210 nan 0.000 0.463 529 Y N 2.232 122.582 120.300 0.084 0.000 2.446 529 Y HA 0.741 5.290 4.550 -0.002 0.000 0.338 529 Y C -0.272 175.739 175.900 0.184 0.000 1.055 529 Y CA -0.741 57.439 58.100 0.134 0.000 1.101 529 Y CB 1.898 40.439 38.460 0.135 0.000 1.221 529 Y HN 0.306 nan 8.280 nan 0.000 0.460 530 I N 2.247 123.063 120.570 0.409 0.000 2.478 530 I HA 0.680 4.848 4.170 -0.003 0.000 0.287 530 I C 0.126 176.566 176.117 0.539 0.000 1.042 530 I CA -0.274 61.302 61.300 0.460 0.000 1.067 530 I CB 1.774 40.063 38.000 0.483 0.000 1.233 530 I HN 0.824 nan 8.210 nan 0.000 0.431 531 G N 5.026 114.068 108.800 0.403 0.000 2.947 531 G HA2 0.788 4.746 3.960 -0.003 0.000 0.293 531 G HA3 0.788 4.746 3.960 -0.003 0.000 0.293 531 G C -1.519 173.331 174.900 -0.084 0.000 1.243 531 G CA -0.395 44.822 45.100 0.196 0.000 0.802 531 G HN 0.482 nan 8.290 nan 0.000 0.560 532 F N -1.871 117.848 119.950 -0.384 0.000 2.754 532 F HA 0.901 5.427 4.527 -0.002 0.000 0.320 532 F C -0.430 175.285 175.800 -0.140 0.000 1.156 532 F CA -1.870 55.967 58.000 -0.271 0.000 0.950 532 F CB 1.315 40.044 39.000 -0.452 0.000 1.388 532 F HN 0.877 nan 8.300 nan 0.000 0.485 533 A N 1.041 123.654 122.820 -0.345 0.000 2.288 533 A HA 0.834 5.152 4.320 -0.003 0.000 0.320 533 A C -0.563 176.743 177.584 -0.462 0.000 1.217 533 A CA -0.313 51.300 52.037 -0.706 0.000 0.840 533 A CB 0.182 18.369 19.000 -1.355 0.000 1.179 533 A HN 1.563 nan 8.150 nan 0.000 0.504 534 A N 3.138 125.679 122.820 -0.464 0.000 2.276 534 A HA 0.545 4.863 4.320 -0.003 0.000 0.300 534 A C 0.297 177.965 177.584 0.140 0.000 1.235 534 A CA -0.387 51.654 52.037 0.006 0.000 0.867 534 A CB -0.040 18.971 19.000 0.018 0.000 1.137 534 A HN 1.054 nan 8.150 nan 0.000 0.527 535 I N 2.576 123.221 120.570 0.125 0.000 2.892 535 I HA -0.045 4.124 4.170 -0.003 0.000 0.287 535 I C 0.587 176.717 176.117 0.022 0.000 1.205 535 I CA -0.101 61.175 61.300 -0.039 0.000 1.409 535 I CB 0.356 38.187 38.000 -0.281 0.000 1.367 535 I HN 0.789 nan 8.210 nan 0.000 0.597 536 N N 5.586 124.257 118.700 -0.049 0.000 2.357 536 N HA -0.071 4.668 4.740 -0.003 0.000 0.257 536 N C -0.292 174.959 175.510 -0.431 0.000 1.250 536 N CA 0.557 53.556 53.050 -0.086 0.000 0.862 536 N CB -0.145 38.299 38.487 -0.071 0.000 1.066 536 N HN 0.645 nan 8.380 nan 0.000 0.468 537 N N 0.894 119.082 118.700 -0.853 0.000 2.714 537 N HA -0.254 4.484 4.740 -0.003 0.000 0.252 537 N C 0.442 174.980 175.510 -1.620 0.000 1.014 537 N CA 0.158 52.082 53.050 -1.876 0.000 0.735 537 N CB -1.094 36.783 38.487 -1.016 0.000 0.924 537 N HN 0.552 nan 8.380 nan 0.000 0.540 538 F N -1.163 118.115 119.950 -1.120 0.000 2.269 538 F HA -0.068 4.457 4.527 -0.002 0.000 0.301 538 F C 1.971 177.426 175.800 -0.574 0.000 1.082 538 F CA 0.639 58.141 58.000 -0.830 0.000 1.360 538 F CB -0.955 37.635 39.000 -0.682 0.000 1.041 538 F HN 0.366 nan 8.300 nan 0.000 0.512 539 W N 1.517 122.373 121.300 -0.741 0.000 2.595 539 W HA 0.160 4.819 4.660 -0.002 0.000 0.257 539 W C 1.661 178.057 176.519 -0.204 0.000 1.267 539 W CA 0.706 57.820 57.345 -0.384 0.000 1.300 539 W CB -1.354 27.806 29.460 -0.499 0.000 1.120 539 W HN 0.169 nan 8.180 nan 0.000 0.618 540 S N 0.060 115.393 115.700 -0.611 0.000 2.568 540 S HA 0.299 4.767 4.470 -0.003 0.000 0.232 540 S C 0.423 174.873 174.600 -0.250 0.000 0.975 540 S CA -0.598 57.415 58.200 -0.311 0.000 0.949 540 S CB -0.735 62.263 63.200 -0.337 0.000 0.829 540 S HN 0.205 nan 8.310 nan 0.000 0.479 541 L N 2.547 123.603 121.223 -0.279 0.000 2.467 541 L HA 0.174 4.512 4.340 -0.003 0.000 0.270 541 L C 2.008 178.845 176.870 -0.054 0.000 1.205 541 L CA -0.043 54.683 54.840 -0.190 0.000 0.828 541 L CB 0.429 42.337 42.059 -0.251 0.000 1.101 541 L HN 0.434 nan 8.230 nan 0.000 0.479 542 S N 0.056 115.757 115.700 0.002 0.000 2.400 542 S HA -0.168 4.301 4.470 -0.003 0.000 0.232 542 S C 0.785 175.425 174.600 0.067 0.000 1.025 542 S CA 1.176 59.398 58.200 0.037 0.000 0.993 542 S CB -0.318 62.915 63.200 0.055 0.000 0.808 542 S HN 0.835 nan 8.310 nan 0.000 0.478 543 D N 0.653 121.121 120.400 0.112 0.000 2.894 543 D HA 0.582 5.220 4.640 -0.003 0.000 0.273 543 D C 1.135 177.519 176.300 0.139 0.000 1.328 543 D CA 0.157 54.241 54.000 0.141 0.000 0.845 543 D CB 0.150 41.091 40.800 0.236 0.000 1.072 543 D HN 0.338 nan 8.370 nan 0.000 0.484 544 A N 1.040 123.910 122.820 0.084 0.000 1.908 544 A HA -0.238 4.080 4.320 -0.003 0.000 0.218 544 A C 2.030 179.708 177.584 0.157 0.000 1.181 544 A CA 1.184 53.282 52.037 0.101 0.000 0.627 544 A CB -0.227 18.808 19.000 0.058 0.000 0.818 544 A HN 0.190 nan 8.150 nan 0.000 0.445 545 E N -0.092 120.171 120.200 0.104 0.000 2.038 545 E HA -0.230 4.118 4.350 -0.003 0.000 0.195 545 E C 1.999 178.618 176.600 0.031 0.000 1.000 545 E CA 1.739 58.190 56.400 0.084 0.000 0.803 545 E CB -0.374 29.357 29.700 0.052 0.000 0.750 545 E HN 0.589 nan 8.360 nan 0.000 0.448 546 K N 0.625 121.001 120.400 -0.040 0.000 2.026 546 K HA -0.173 4.146 4.320 -0.003 0.000 0.208 546 K C 2.158 178.571 176.600 -0.311 0.000 1.048 546 K CA 1.081 57.225 56.287 -0.239 0.000 0.929 546 K CB -0.808 31.468 32.500 -0.373 0.000 0.713 546 K HN 0.127 nan 8.250 nan 0.000 0.439 547 Y N 0.646 120.810 120.300 -0.228 0.000 2.128 547 Y HA -0.224 4.324 4.550 -0.003 0.000 0.284 547 Y C 1.924 177.850 175.900 0.044 0.000 1.154 547 Y CA 2.427 60.547 58.100 0.033 0.000 1.149 547 Y CB -0.167 38.410 38.460 0.195 0.000 0.976 547 Y HN 0.039 nan 8.280 nan 0.000 0.505 548 M N -0.438 119.315 119.600 0.256 0.000 2.159 548 M HA -0.183 4.296 4.480 -0.003 0.000 0.263 548 M C 2.124 178.493 176.300 0.114 0.000 1.063 548 M CA 1.985 57.400 55.300 0.193 0.000 1.110 548 M CB -0.382 32.413 32.600 0.324 0.000 1.374 548 M HN 0.237 nan 8.290 nan 0.000 0.411 549 E N 0.749 120.948 120.200 -0.001 0.000 2.051 549 E HA -0.128 4.221 4.350 -0.003 0.000 0.192 549 E C 1.770 178.232 176.600 -0.230 0.000 0.991 549 E CA 1.540 57.889 56.400 -0.085 0.000 0.799 549 E CB -0.404 29.233 29.700 -0.106 0.000 0.748 549 E HN 0.257 nan 8.360 nan 0.000 0.449 550 V N 1.087 120.781 119.914 -0.366 0.000 2.332 550 V HA -0.281 3.838 4.120 -0.003 0.000 0.248 550 V C 2.439 178.066 176.094 -0.779 0.000 1.055 550 V CA 1.946 63.900 62.300 -0.578 0.000 1.038 550 V CB -1.133 30.307 31.823 -0.638 0.000 0.651 550 V HN 0.460 nan 8.190 nan 0.000 0.450 551 A N 1.472 123.790 122.820 -0.837 0.000 1.865 551 A HA -0.265 4.053 4.320 -0.003 0.000 0.217 551 A C 2.352 179.727 177.584 -0.350 0.000 1.191 551 A CA 2.246 53.763 52.037 -0.868 0.000 0.623 551 A CB -0.577 17.908 19.000 -0.857 0.000 0.826 551 A HN 0.708 nan 8.150 nan 0.000 0.444 552 R N -0.644 119.787 120.500 -0.115 0.000 2.148 552 R HA -0.041 4.297 4.340 -0.003 0.000 0.227 552 R C 2.221 178.424 176.300 -0.162 0.000 1.103 552 R CA 1.414 57.462 56.100 -0.085 0.000 0.983 552 R CB -0.427 29.828 30.300 -0.074 0.000 0.874 552 R HN 0.497 nan 8.270 nan 0.000 0.451 553 R N 0.538 120.893 120.500 -0.242 0.000 2.073 553 R HA -0.057 4.281 4.340 -0.003 0.000 0.229 553 R C 1.232 177.358 176.300 -0.291 0.000 1.120 553 R CA 1.430 57.391 56.100 -0.231 0.000 0.967 553 R CB 0.199 30.358 30.300 -0.235 0.000 0.862 553 R HN 0.267 nan 8.270 nan 0.000 0.436 554 E N -0.693 119.181 120.200 -0.544 0.000 2.307 554 E HA 0.067 4.416 4.350 -0.003 0.000 0.195 554 E C -0.271 175.913 176.600 -0.693 0.000 0.975 554 E CA 0.412 56.366 56.400 -0.742 0.000 0.878 554 E CB 0.361 29.308 29.700 -1.254 0.000 0.845 554 E HN 0.100 nan 8.360 nan 0.000 0.488 555 F N 0.943 120.862 119.950 -0.052 0.000 2.561 555 F HA 0.324 4.849 4.527 -0.003 0.000 0.321 555 F C 1.069 176.952 175.800 0.139 0.000 1.065 555 F CA -1.183 56.870 58.000 0.089 0.000 0.934 555 F CB 0.871 39.969 39.000 0.164 0.000 1.215 555 F HN -0.130 nan 8.300 nan 0.000 0.471 556 N N 0.648 119.601 118.700 0.422 0.000 2.241 556 N HA 0.352 5.091 4.740 -0.003 0.000 0.238 556 N C -0.869 174.853 175.510 0.353 0.000 1.244 556 N CA 0.015 53.265 53.050 0.334 0.000 0.880 556 N CB 1.508 40.167 38.487 0.286 0.000 1.179 556 N HN 0.572 nan 8.380 nan 0.000 0.513 557 I N 0.673 121.442 120.570 0.332 0.000 2.680 557 I HA 0.429 4.597 4.170 -0.003 0.000 0.291 557 I C -2.121 174.059 176.117 0.104 0.000 1.244 557 I CA -0.944 60.453 61.300 0.162 0.000 1.042 557 I CB 2.547 40.617 38.000 0.117 0.000 1.277 557 I HN 0.074 nan 8.210 nan 0.000 0.423 558 L N 6.644 127.845 121.223 -0.036 0.000 2.408 558 L HA 0.673 5.011 4.340 -0.003 0.000 0.268 558 L C -1.313 175.392 176.870 -0.274 0.000 0.986 558 L CA -0.063 54.610 54.840 -0.279 0.000 0.820 558 L CB 2.275 44.238 42.059 -0.160 0.000 1.303 558 L HN 0.597 nan 8.230 nan 0.000 0.411 559 T N 4.796 119.096 114.554 -0.423 0.000 2.786 559 T HA 0.437 4.785 4.350 -0.003 0.000 0.283 559 T C -2.679 171.767 174.700 -0.424 0.000 0.992 559 T CA -1.167 60.699 62.100 -0.391 0.000 0.954 559 T CB 1.632 70.236 68.868 -0.440 0.000 0.934 559 T HN 0.377 nan 8.240 nan 0.000 0.440 560 P HA 0.165 nan 4.420 nan 0.000 0.270 560 P C 0.805 177.906 177.300 -0.332 0.000 1.242 560 P CA -0.098 62.732 63.100 -0.449 0.000 0.768 560 P CB 0.653 31.961 31.700 -0.653 0.000 0.820 561 E N 3.351 123.332 120.200 -0.364 0.000 2.130 561 E HA -0.267 4.082 4.350 -0.003 0.000 0.196 561 E C 0.298 176.875 176.600 -0.040 0.000 0.998 561 E CA 1.845 57.988 56.400 -0.428 0.000 0.806 561 E CB 0.117 29.515 29.700 -0.504 0.000 0.738 561 E HN 0.464 nan 8.360 nan 0.000 0.459 562 N N -1.960 116.737 118.700 -0.005 0.000 2.113 562 N HA 0.043 4.782 4.740 -0.003 0.000 0.236 562 N C 0.523 176.091 175.510 0.098 0.000 1.263 562 N CA -0.154 52.959 53.050 0.105 0.000 0.831 562 N CB 0.424 38.982 38.487 0.119 0.000 1.259 562 N HN -0.055 nan 8.380 nan 0.000 0.469 563 Q N 0.202 120.017 119.800 0.025 0.000 2.557 563 Q HA 0.143 4.481 4.340 -0.003 0.000 0.217 563 Q C 0.812 176.872 176.000 0.100 0.000 0.978 563 Q CA 0.717 56.568 55.803 0.080 0.000 0.950 563 Q CB -0.024 28.809 28.738 0.160 0.000 0.991 563 Q HN 0.455 nan 8.270 nan 0.000 0.533 564 M N -0.560 119.093 119.600 0.088 0.000 2.313 564 M HA 0.126 4.605 4.480 -0.003 0.000 0.273 564 M C -0.213 176.231 176.300 0.240 0.000 1.049 564 M CA 0.069 55.472 55.300 0.172 0.000 1.004 564 M CB 0.818 33.485 32.600 0.111 0.000 1.461 564 M HN -0.074 nan 8.290 nan 0.000 0.514 565 K N -0.475 120.063 120.400 0.229 0.000 2.168 565 K HA 0.008 4.327 4.320 -0.003 0.000 0.258 565 K C 0.168 176.992 176.600 0.374 0.000 1.010 565 K CA -0.377 56.094 56.287 0.308 0.000 0.929 565 K CB 0.794 33.480 32.500 0.309 0.000 0.998 565 K HN 0.072 nan 8.250 nan 0.000 0.479 566 W N 1.969 123.402 121.300 0.223 0.000 2.290 566 W HA -0.303 4.355 4.660 -0.002 0.000 0.328 566 W C 1.900 178.527 176.519 0.180 0.000 1.272 566 W CA 2.310 59.772 57.345 0.195 0.000 1.262 566 W CB -0.673 28.785 29.460 -0.002 0.000 1.151 566 W HN 0.808 nan 8.180 nan 0.000 0.473 567 D N -2.132 118.494 120.400 0.377 0.000 2.190 567 D HA -0.173 4.465 4.640 -0.003 0.000 0.200 567 D C 1.681 178.114 176.300 0.222 0.000 0.992 567 D CA 2.329 56.480 54.000 0.251 0.000 0.854 567 D CB -1.379 39.521 40.800 0.166 0.000 0.936 567 D HN 0.142 nan 8.370 nan 0.000 0.462 568 T N -0.101 114.585 114.554 0.220 0.000 2.901 568 T HA 0.167 4.515 4.350 -0.003 0.000 0.252 568 T C 1.930 176.722 174.700 0.152 0.000 1.035 568 T CA 0.170 62.375 62.100 0.175 0.000 1.142 568 T CB -0.127 68.844 68.868 0.172 0.000 0.869 568 T HN 0.119 nan 8.240 nan 0.000 0.442 569 I N -0.145 120.532 120.570 0.178 0.000 2.761 569 I HA 0.023 4.192 4.170 -0.003 0.000 0.261 569 I C 0.805 176.946 176.117 0.040 0.000 1.198 569 I CA 1.004 62.360 61.300 0.092 0.000 1.482 569 I CB 0.283 38.389 38.000 0.177 0.000 1.100 569 I HN 0.319 nan 8.210 nan 0.000 0.445 570 H N 1.105 120.195 119.070 0.033 0.000 2.597 570 H HA 0.236 4.791 4.556 -0.002 0.000 0.225 570 H C -1.977 173.485 175.328 0.223 0.000 1.422 570 H CA -1.521 54.484 56.048 -0.071 0.000 1.335 570 H CB 0.821 30.574 29.762 -0.013 0.000 1.783 570 H HN 0.049 nan 8.280 nan 0.000 0.513 571 P HA -0.128 nan 4.420 nan 0.000 0.219 571 P C -0.132 177.320 177.300 0.254 0.000 1.146 571 P CA 1.140 64.390 63.100 0.250 0.000 0.808 571 P CB 0.729 32.501 31.700 0.120 0.000 0.779 572 E N -1.521 118.664 120.200 -0.025 0.000 2.393 572 E HA 0.220 4.568 4.350 -0.003 0.000 0.273 572 E C 0.751 176.678 176.600 -1.121 0.000 0.918 572 E CA -0.873 55.219 56.400 -0.514 0.000 0.773 572 E CB 1.496 31.029 29.700 -0.277 0.000 1.275 572 E HN -0.176 nan 8.360 nan 0.000 0.451 573 R N 0.708 120.066 120.500 -1.904 0.000 2.119 573 R HA -0.170 4.168 4.340 -0.003 0.000 0.246 573 R C 0.174 176.116 176.300 -0.597 0.000 1.146 573 R CA 2.056 57.073 56.100 -1.805 0.000 0.962 573 R CB 0.195 29.859 30.300 -1.060 0.000 0.863 573 R HN 0.314 nan 8.270 nan 0.000 0.442 574 D N -0.530 119.633 120.400 -0.396 0.000 2.462 574 D HA 0.123 4.761 4.640 -0.003 0.000 0.221 574 D C -0.408 175.797 176.300 -0.158 0.000 1.173 574 D CA 0.151 54.043 54.000 -0.180 0.000 0.831 574 D CB 0.499 41.229 40.800 -0.117 0.000 1.001 574 D HN 0.155 nan 8.370 nan 0.000 0.499 575 R N 0.214 120.562 120.500 -0.252 0.000 2.534 575 R HA 0.459 4.798 4.340 -0.003 0.000 0.301 575 R C -1.200 174.880 176.300 -0.366 0.000 0.961 575 R CA -0.630 55.353 56.100 -0.196 0.000 0.871 575 R CB 1.757 31.977 30.300 -0.134 0.000 1.170 575 R HN -0.104 nan 8.270 nan 0.000 0.446 576 Y N 0.927 121.071 120.300 -0.260 0.000 2.376 576 Y HA 0.280 4.827 4.550 -0.004 0.000 0.340 576 Y C -0.054 175.517 175.900 -0.548 0.000 0.965 576 Y CA -0.668 57.118 58.100 -0.524 0.000 1.078 576 Y CB 2.155 40.151 38.460 -0.773 0.000 1.193 576 Y HN 0.507 nan 8.280 nan 0.000 0.452 577 N N 3.507 121.962 118.700 -0.408 0.000 2.626 577 N HA 0.238 4.977 4.740 -0.003 0.000 0.249 577 N C -0.825 174.527 175.510 -0.263 0.000 1.021 577 N CA -0.288 52.612 53.050 -0.249 0.000 0.886 577 N CB 0.423 38.872 38.487 -0.064 0.000 1.149 577 N HN 0.533 nan 8.380 nan 0.000 0.517 578 F N 1.112 121.060 119.950 -0.004 0.000 2.765 578 F HA 0.151 4.676 4.527 -0.004 0.000 0.302 578 F C 2.239 178.118 175.800 0.131 0.000 1.111 578 F CA -0.031 57.982 58.000 0.022 0.000 1.359 578 F CB 0.108 38.894 39.000 -0.358 0.000 1.097 578 F HN 0.393 nan 8.300 nan 0.000 0.577 579 T N 1.353 116.041 114.554 0.223 0.000 2.607 579 T HA -0.181 4.167 4.350 -0.003 0.000 0.267 579 T C -0.337 174.467 174.700 0.174 0.000 1.049 579 T CA 1.808 64.008 62.100 0.167 0.000 1.162 579 T CB -1.281 67.652 68.868 0.108 0.000 0.863 579 T HN 0.124 nan 8.240 nan 0.000 0.424 580 P HA -0.008 nan 4.420 nan 0.000 0.215 580 P C 1.613 179.166 177.300 0.422 0.000 1.157 580 P CA 1.394 64.705 63.100 0.351 0.000 0.868 580 P CB -0.273 31.653 31.700 0.376 0.000 0.788 581 A N 0.041 123.104 122.820 0.404 0.000 1.940 581 A HA -0.235 4.083 4.320 -0.003 0.000 0.219 581 A C 2.177 180.000 177.584 0.399 0.000 1.176 581 A CA 1.595 53.863 52.037 0.385 0.000 0.631 581 A CB -1.170 18.081 19.000 0.418 0.000 0.814 581 A HN 0.098 nan 8.150 nan 0.000 0.446 582 E N 0.275 120.724 120.200 0.415 0.000 2.110 582 E HA -0.174 4.175 4.350 -0.003 0.000 0.193 582 E C 1.856 178.532 176.600 0.127 0.000 0.988 582 E CA 1.014 57.609 56.400 0.326 0.000 0.804 582 E CB -0.243 29.605 29.700 0.247 0.000 0.745 582 E HN 0.505 nan 8.360 nan 0.000 0.458 583 K N 0.244 120.604 120.400 -0.066 0.000 2.097 583 K HA -0.123 4.195 4.320 -0.003 0.000 0.206 583 K C 2.003 178.555 176.600 -0.079 0.000 1.049 583 K CA 0.927 56.962 56.287 -0.420 0.000 0.933 583 K CB -0.488 31.127 32.500 -1.475 0.000 0.717 583 K HN 0.422 nan 8.250 nan 0.000 0.442 584 H N 0.290 119.450 119.070 0.151 0.000 2.326 584 H HA -0.038 4.516 4.556 -0.003 0.000 0.301 584 H C 2.292 177.789 175.328 0.281 0.000 1.081 584 H CA 1.326 57.607 56.048 0.388 0.000 1.334 584 H CB 0.020 29.954 29.762 0.287 0.000 1.385 584 H HN -0.102 nan 8.280 nan 0.000 0.504 585 V N 1.154 121.240 119.914 0.287 0.000 2.343 585 V HA -0.225 3.894 4.120 -0.003 0.000 0.247 585 V C 2.462 178.660 176.094 0.174 0.000 1.051 585 V CA 1.945 64.352 62.300 0.178 0.000 1.036 585 V CB -0.476 31.456 31.823 0.181 0.000 0.654 585 V HN 0.437 nan 8.190 nan 0.000 0.451 586 E N -0.269 120.032 120.200 0.168 0.000 2.085 586 E HA -0.281 4.068 4.350 -0.003 0.000 0.194 586 E C 2.111 178.812 176.600 0.169 0.000 0.994 586 E CA 1.746 58.219 56.400 0.122 0.000 0.801 586 E CB -0.218 29.520 29.700 0.062 0.000 0.743 586 E HN 0.559 nan 8.360 nan 0.000 0.453 587 F N 1.075 121.110 119.950 0.143 0.000 2.102 587 F HA -0.119 4.406 4.527 -0.003 0.000 0.298 587 F C 2.079 177.974 175.800 0.159 0.000 1.105 587 F CA 1.612 59.735 58.000 0.206 0.000 1.239 587 F CB -0.562 38.690 39.000 0.420 0.000 0.991 587 F HN 0.098 nan 8.300 nan 0.000 0.474 588 A N 0.361 123.311 122.820 0.217 0.000 1.865 588 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 588 A C 2.115 179.688 177.584 -0.019 0.000 1.191 588 A CA 2.040 54.128 52.037 0.084 0.000 0.623 588 A CB -1.052 18.026 19.000 0.130 0.000 0.826 588 A HN 0.567 nan 8.150 nan 0.000 0.444 589 E N -0.756 119.452 120.200 0.013 0.000 2.077 589 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 589 E C 2.040 178.616 176.600 -0.040 0.000 0.989 589 E CA 1.245 57.644 56.400 -0.003 0.000 0.800 589 E CB -0.183 29.528 29.700 0.018 0.000 0.746 589 E HN 0.816 nan 8.360 nan 0.000 0.452 590 E N 0.658 120.817 120.200 -0.069 0.000 2.204 590 E HA -0.118 4.231 4.350 -0.003 0.000 0.194 590 E C 0.862 177.371 176.600 -0.151 0.000 0.989 590 E CA 0.629 56.974 56.400 -0.092 0.000 0.824 590 E CB 0.219 29.870 29.700 -0.082 0.000 0.756 590 E HN 0.136 nan 8.360 nan 0.000 0.477 591 N N 1.259 119.817 118.700 -0.236 0.000 2.328 591 N HA -0.016 4.723 4.740 -0.003 0.000 0.247 591 N C -0.748 174.695 175.510 -0.111 0.000 1.165 591 N CA 0.170 53.076 53.050 -0.240 0.000 0.873 591 N CB 0.761 38.956 38.487 -0.487 0.000 1.125 591 N HN 0.083 nan 8.380 nan 0.000 0.513 592 D N 0.964 121.329 120.400 -0.058 0.000 2.708 592 D HA -0.186 4.452 4.640 -0.003 0.000 0.236 592 D C -0.695 175.635 176.300 0.048 0.000 1.146 592 D CA 0.935 54.936 54.000 0.001 0.000 0.662 592 D CB -1.011 39.792 40.800 0.005 0.000 1.059 592 D HN 0.352 nan 8.370 nan 0.000 0.428 593 M N 0.595 120.222 119.600 0.045 0.000 2.456 593 M HA 0.466 4.944 4.480 -0.003 0.000 0.324 593 M C 0.755 177.089 176.300 0.056 0.000 1.124 593 M CA -1.214 54.145 55.300 0.099 0.000 0.959 593 M CB 1.980 34.660 32.600 0.132 0.000 1.692 593 M HN 0.119 nan 8.290 nan 0.000 0.444 594 I N -0.178 120.406 120.570 0.023 0.000 2.713 594 I HA 0.628 4.797 4.170 -0.003 0.000 0.300 594 I C -0.663 175.390 176.117 -0.106 0.000 1.009 594 I CA -0.966 60.283 61.300 -0.085 0.000 1.305 594 I CB 0.996 38.845 38.000 -0.252 0.000 1.430 594 I HN 0.302 nan 8.210 nan 0.000 0.546 595 V N 3.492 123.319 119.914 -0.145 0.000 2.435 595 V HA 0.269 4.387 4.120 -0.003 0.000 0.290 595 V C -0.331 175.612 176.094 -0.252 0.000 1.030 595 V CA -0.443 61.750 62.300 -0.178 0.000 0.881 595 V CB 1.042 32.746 31.823 -0.197 0.000 0.983 595 V HN 0.772 nan 8.190 nan 0.000 0.445 596 H N 3.147 122.000 119.070 -0.362 0.000 2.623 596 H HA 0.561 5.115 4.556 -0.003 0.000 0.299 596 H C 0.467 175.496 175.328 -0.497 0.000 1.052 596 H CA -0.612 55.191 56.048 -0.408 0.000 1.231 596 H CB 0.998 30.588 29.762 -0.287 0.000 1.389 596 H HN 0.860 nan 8.280 nan 0.000 0.469 597 G N 2.999 111.442 108.800 -0.595 0.000 2.406 597 G HA2 0.189 4.147 3.960 -0.003 0.000 0.251 597 G HA3 0.189 4.147 3.960 -0.003 0.000 0.251 597 G C -1.175 173.589 174.900 -0.228 0.000 1.271 597 G CA -0.072 44.414 45.100 -1.022 0.000 0.859 597 G HN 0.845 nan 8.290 nan 0.000 0.540 598 H N -0.511 118.474 119.070 -0.142 0.000 3.128 598 H HA 0.548 5.103 4.556 -0.002 0.000 0.336 598 H C -0.952 174.442 175.328 0.109 0.000 1.026 598 H CA -0.256 55.783 56.048 -0.016 0.000 1.376 598 H CB 1.980 31.622 29.762 -0.200 0.000 1.882 598 H HN 0.691 nan 8.280 nan 0.000 0.479 599 T N 4.839 119.296 114.554 -0.161 0.000 2.916 599 T HA 0.278 4.627 4.350 -0.003 0.000 0.305 599 T C 0.688 175.465 174.700 0.128 0.000 1.119 599 T CA -0.705 61.310 62.100 -0.142 0.000 1.008 599 T CB 1.160 69.639 68.868 -0.648 0.000 1.129 599 T HN 0.579 nan 8.240 nan 0.000 0.480 600 L N 2.650 123.946 121.223 0.121 0.000 2.131 600 L HA 0.288 4.626 4.340 -0.003 0.000 0.206 600 L C 0.227 177.270 176.870 0.288 0.000 1.087 600 L CA 0.562 55.482 54.840 0.133 0.000 0.767 600 L CB 0.126 42.120 42.059 -0.108 0.000 0.917 600 L HN 0.378 nan 8.230 nan 0.000 0.441 601 V N -1.181 118.823 119.914 0.150 0.000 2.482 601 V HA 0.382 4.501 4.120 -0.003 0.000 0.295 601 V C -1.329 174.911 176.094 0.243 0.000 1.026 601 V CA -0.613 61.714 62.300 0.044 0.000 0.856 601 V CB 1.975 33.711 31.823 -0.146 0.000 1.001 601 V HN 0.201 nan 8.190 nan 0.000 0.424 602 W N 4.765 126.114 121.300 0.083 0.000 3.137 602 W HA 0.518 5.176 4.660 -0.003 0.000 0.324 602 W C 0.780 177.441 176.519 0.237 0.000 1.253 602 W CA -0.815 56.615 57.345 0.143 0.000 1.183 602 W CB 1.441 30.900 29.460 -0.001 0.000 1.424 602 W HN 0.740 nan 8.180 nan 0.000 0.566 603 H N 0.226 119.190 119.070 -0.178 0.000 2.563 603 H HA 0.306 4.861 4.556 -0.003 0.000 0.264 603 H C -0.377 174.578 175.328 -0.621 0.000 0.957 603 H CA 0.375 56.228 56.048 -0.325 0.000 1.173 603 H CB 0.095 29.732 29.762 -0.208 0.000 1.420 603 H HN 0.138 nan 8.280 nan 0.000 0.551 604 N N 1.251 119.003 118.700 -1.579 0.000 2.483 604 N HA 0.087 4.825 4.740 -0.003 0.000 0.285 604 N C -0.020 175.049 175.510 -0.734 0.000 1.210 604 N CA -0.456 51.834 53.050 -1.268 0.000 0.931 604 N CB 1.274 38.698 38.487 -1.771 0.000 1.220 604 N HN 0.149 nan 8.380 nan 0.000 0.542 605 Q N -0.325 119.241 119.800 -0.390 0.000 2.453 605 Q HA -0.188 4.151 4.340 -0.003 0.000 0.294 605 Q C -1.015 174.944 176.000 -0.068 0.000 1.295 605 Q CA 0.504 56.245 55.803 -0.104 0.000 0.853 605 Q CB -1.306 27.497 28.738 0.108 0.000 1.193 605 Q HN 0.429 nan 8.270 nan 0.000 0.461 606 L N 1.207 122.304 121.223 -0.211 0.000 2.325 606 L HA 0.539 4.878 4.340 -0.003 0.000 0.279 606 L C -1.421 175.309 176.870 -0.233 0.000 1.054 606 L CA -2.026 52.635 54.840 -0.299 0.000 0.804 606 L CB 0.723 42.469 42.059 -0.522 0.000 1.200 606 L HN 0.011 nan 8.230 nan 0.000 0.436 607 P HA 0.051 nan 4.420 nan 0.000 0.272 607 P C 0.593 177.766 177.300 -0.211 0.000 1.240 607 P CA -0.314 62.706 63.100 -0.134 0.000 0.791 607 P CB 0.920 32.622 31.700 0.004 0.000 0.978 608 G N 1.200 109.979 108.800 -0.035 0.000 2.442 608 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.219 608 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.219 608 G C 1.291 176.213 174.900 0.037 0.000 1.141 608 G CA 0.289 45.383 45.100 -0.009 0.000 0.763 608 G HN 0.777 nan 8.290 nan 0.000 0.554 609 W N 0.114 121.418 121.300 0.007 0.000 2.525 609 W HA 0.113 4.773 4.660 0.001 0.000 0.259 609 W C 1.328 177.935 176.519 0.146 0.000 1.253 609 W CA 0.097 57.469 57.345 0.045 0.000 1.262 609 W CB -0.604 28.886 29.460 0.050 0.000 1.122 609 W HN 0.106 nan 8.180 nan 0.000 0.607 610 I N 2.014 122.325 120.570 -0.431 0.000 2.512 610 I HA -0.145 4.024 4.170 -0.003 0.000 0.247 610 I C 2.758 178.798 176.117 -0.128 0.000 1.094 610 I CA 2.275 63.319 61.300 -0.426 0.000 1.427 610 I CB -1.387 35.994 38.000 -1.032 0.000 1.149 610 I HN -0.022 nan 8.210 nan 0.000 0.438 611 T N -1.620 112.784 114.554 -0.250 0.000 3.055 611 T HA 0.030 4.379 4.350 -0.003 0.000 0.265 611 T C 1.689 176.329 174.700 -0.100 0.000 1.111 611 T CA 0.897 62.883 62.100 -0.189 0.000 1.118 611 T CB -0.564 68.171 68.868 -0.221 0.000 0.909 611 T HN 0.310 nan 8.240 nan 0.000 0.501 612 G N 1.697 110.458 108.800 -0.065 0.000 2.985 612 G HA2 0.299 4.258 3.960 -0.003 0.000 0.209 612 G HA3 0.299 4.258 3.960 -0.003 0.000 0.209 612 G C 0.495 175.339 174.900 -0.092 0.000 1.165 612 G CA -0.640 44.425 45.100 -0.060 0.000 0.776 612 G HN 0.771 nan 8.290 nan 0.000 0.541 613 R N -0.854 119.562 120.500 -0.139 0.000 2.836 613 R HA 0.657 4.996 4.340 -0.003 0.000 0.269 613 R C -1.094 174.979 176.300 -0.377 0.000 1.010 613 R CA -0.974 54.951 56.100 -0.292 0.000 0.930 613 R CB 1.374 31.403 30.300 -0.453 0.000 1.218 613 R HN 0.015 nan 8.270 nan 0.000 0.473 614 E N 1.075 121.058 120.200 -0.361 0.000 2.301 614 E HA 0.213 4.562 4.350 -0.003 0.000 0.275 614 E C -1.297 175.071 176.600 -0.388 0.000 1.030 614 E CA -0.575 55.676 56.400 -0.248 0.000 0.852 614 E CB 0.755 30.367 29.700 -0.146 0.000 1.060 614 E HN 0.420 nan 8.360 nan 0.000 0.401 615 W N 1.469 122.720 121.300 -0.082 0.000 2.820 615 W HA 0.366 5.024 4.660 -0.004 0.000 0.350 615 W C -0.259 176.235 176.519 -0.041 0.000 1.116 615 W CA -0.619 56.691 57.345 -0.059 0.000 1.146 615 W CB 1.787 31.194 29.460 -0.090 0.000 1.433 615 W HN 0.463 nan 8.180 nan 0.000 0.561 616 T N -2.178 112.545 114.554 0.281 0.000 2.932 616 T HA 0.331 4.680 4.350 -0.003 0.000 0.289 616 T C 0.822 175.624 174.700 0.169 0.000 1.039 616 T CA -0.878 61.318 62.100 0.161 0.000 1.024 616 T CB 2.158 71.095 68.868 0.115 0.000 1.090 616 T HN 0.570 nan 8.240 nan 0.000 0.496 617 K N 0.610 121.075 120.400 0.109 0.000 2.015 617 K HA -0.266 4.053 4.320 -0.003 0.000 0.216 617 K C 2.089 178.769 176.600 0.133 0.000 1.052 617 K CA 2.247 58.595 56.287 0.101 0.000 0.937 617 K CB -0.286 32.256 32.500 0.070 0.000 0.719 617 K HN 0.847 nan 8.250 nan 0.000 0.446 618 E N 0.190 120.468 120.200 0.130 0.000 2.058 618 E HA -0.241 4.108 4.350 -0.003 0.000 0.194 618 E C 1.786 178.488 176.600 0.170 0.000 0.997 618 E CA 1.807 58.291 56.400 0.139 0.000 0.801 618 E CB 0.065 29.834 29.700 0.115 0.000 0.746 618 E HN 0.429 nan 8.360 nan 0.000 0.450 619 E N 0.144 120.472 120.200 0.214 0.000 2.047 619 E HA -0.201 4.148 4.350 -0.003 0.000 0.191 619 E C 2.194 178.945 176.600 0.252 0.000 0.987 619 E CA 0.902 57.486 56.400 0.307 0.000 0.799 619 E CB -0.147 29.837 29.700 0.473 0.000 0.752 619 E HN 0.195 nan 8.360 nan 0.000 0.449 620 L N 1.071 122.390 121.223 0.160 0.000 2.131 620 L HA -0.123 4.215 4.340 -0.003 0.000 0.210 620 L C 2.031 178.951 176.870 0.083 0.000 1.092 620 L CA 1.302 56.068 54.840 -0.123 0.000 0.759 620 L CB -0.196 41.743 42.059 -0.200 0.000 0.903 620 L HN 0.127 nan 8.230 nan 0.000 0.435 621 L N -0.792 120.534 121.223 0.171 0.000 2.056 621 L HA -0.199 4.140 4.340 -0.003 0.000 0.207 621 L C 2.231 179.192 176.870 0.152 0.000 1.078 621 L CA 1.015 56.014 54.840 0.266 0.000 0.749 621 L CB -0.600 41.643 42.059 0.308 0.000 0.901 621 L HN 0.361 nan 8.230 nan 0.000 0.433 622 N N -0.451 118.313 118.700 0.107 0.000 2.166 622 N HA -0.139 4.599 4.740 -0.003 0.000 0.186 622 N C 1.841 177.384 175.510 0.055 0.000 1.019 622 N CA 1.122 54.192 53.050 0.034 0.000 0.856 622 N CB -0.332 38.209 38.487 0.090 0.000 0.993 622 N HN 0.127 nan 8.380 nan 0.000 0.426 623 V N 1.438 121.435 119.914 0.139 0.000 2.358 623 V HA -0.161 3.958 4.120 -0.003 0.000 0.246 623 V C 2.363 178.652 176.094 0.325 0.000 1.047 623 V CA 0.971 63.423 62.300 0.253 0.000 1.035 623 V CB -0.469 31.436 31.823 0.137 0.000 0.658 623 V HN 0.169 nan 8.190 nan 0.000 0.452 624 L N 0.387 121.765 121.223 0.259 0.000 2.017 624 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 624 L C 2.452 179.379 176.870 0.094 0.000 1.073 624 L CA 2.386 57.385 54.840 0.265 0.000 0.745 624 L CB -0.792 41.410 42.059 0.238 0.000 0.894 624 L HN 0.471 nan 8.230 nan 0.000 0.432 625 E N -0.923 119.072 120.200 -0.342 0.000 2.077 625 E HA -0.302 4.046 4.350 -0.003 0.000 0.193 625 E C 1.864 178.231 176.600 -0.389 0.000 0.989 625 E CA 1.494 57.339 56.400 -0.925 0.000 0.800 625 E CB -0.138 28.505 29.700 -1.761 0.000 0.746 625 E HN 0.679 nan 8.360 nan 0.000 0.452 626 D N -0.730 119.577 120.400 -0.155 0.000 2.097 626 D HA -0.229 4.409 4.640 -0.003 0.000 0.195 626 D C 1.969 178.305 176.300 0.060 0.000 0.989 626 D CA 1.723 55.712 54.000 -0.018 0.000 0.827 626 D CB -0.191 40.683 40.800 0.123 0.000 0.966 626 D HN 0.291 nan 8.370 nan 0.000 0.456 627 H N -0.255 118.876 119.070 0.103 0.000 2.293 627 H HA -0.044 4.510 4.556 -0.003 0.000 0.300 627 H C 2.132 177.396 175.328 -0.105 0.000 1.082 627 H CA 2.156 58.229 56.048 0.042 0.000 1.308 627 H CB -0.336 29.336 29.762 -0.149 0.000 1.375 627 H HN 0.205 nan 8.280 nan 0.000 0.495 628 I N 0.362 120.909 120.570 -0.038 0.000 2.163 628 I HA -0.283 3.885 4.170 -0.003 0.000 0.243 628 I C 2.422 178.402 176.117 -0.228 0.000 1.085 628 I CA 1.646 62.858 61.300 -0.147 0.000 1.347 628 I CB -0.292 37.719 38.000 0.018 0.000 1.044 628 I HN 0.302 nan 8.210 nan 0.000 0.408 629 K N 0.043 120.332 120.400 -0.185 0.000 2.097 629 K HA -0.122 4.197 4.320 -0.003 0.000 0.205 629 K C 2.117 178.585 176.600 -0.220 0.000 1.050 629 K CA 1.788 57.966 56.287 -0.181 0.000 0.938 629 K CB -0.242 32.152 32.500 -0.177 0.000 0.718 629 K HN 0.324 nan 8.250 nan 0.000 0.442 630 T N 0.995 115.381 114.554 -0.280 0.000 2.708 630 T HA -0.107 4.241 4.350 -0.003 0.000 0.266 630 T C 2.034 176.543 174.700 -0.317 0.000 1.037 630 T CA 1.235 63.105 62.100 -0.383 0.000 1.146 630 T CB -0.168 68.268 68.868 -0.720 0.000 0.865 630 T HN -0.060 nan 8.240 nan 0.000 0.435 631 V N 1.159 120.885 119.914 -0.312 0.000 2.307 631 V HA -0.118 4.001 4.120 -0.003 0.000 0.245 631 V C 2.674 178.755 176.094 -0.022 0.000 1.045 631 V CA 1.252 63.492 62.300 -0.100 0.000 1.024 631 V CB -0.626 31.042 31.823 -0.258 0.000 0.651 631 V HN 0.299 nan 8.190 nan 0.000 0.449 632 V N -0.271 119.501 119.914 -0.237 0.000 2.358 632 V HA -0.215 3.904 4.120 -0.003 0.000 0.246 632 V C 2.556 178.648 176.094 -0.003 0.000 1.047 632 V CA 2.225 64.429 62.300 -0.160 0.000 1.035 632 V CB -0.599 31.017 31.823 -0.345 0.000 0.658 632 V HN 0.538 nan 8.190 nan 0.000 0.452 633 S N -0.971 114.669 115.700 -0.100 0.000 2.368 633 S HA -0.258 4.210 4.470 -0.003 0.000 0.225 633 S C 1.953 176.444 174.600 -0.182 0.000 1.030 633 S CA 1.853 59.984 58.200 -0.114 0.000 0.999 633 S CB -0.453 62.661 63.200 -0.143 0.000 0.844 633 S HN 0.811 nan 8.310 nan 0.000 0.459 634 H N 0.328 119.163 119.070 -0.392 0.000 2.352 634 H HA -0.035 4.519 4.556 -0.004 0.000 0.299 634 H C 0.921 175.838 175.328 -0.685 0.000 1.097 634 H CA 1.663 57.269 56.048 -0.736 0.000 1.311 634 H CB -0.193 28.703 29.762 -1.443 0.000 1.377 634 H HN 0.443 nan 8.280 nan 0.000 0.504 635 F N 0.429 120.299 119.950 -0.134 0.000 2.641 635 F HA 0.202 4.729 4.527 -0.000 0.000 0.302 635 F C 0.790 176.586 175.800 -0.006 0.000 1.098 635 F CA -0.423 57.541 58.000 -0.059 0.000 1.318 635 F CB 0.098 39.188 39.000 0.151 0.000 1.035 635 F HN -0.084 nan 8.300 nan 0.000 0.551 636 K N 0.876 121.321 120.400 0.075 0.000 2.511 636 K HA 0.091 4.409 4.320 -0.003 0.000 0.277 636 K C 1.390 178.018 176.600 0.047 0.000 1.025 636 K CA 1.229 57.556 56.287 0.067 0.000 1.112 636 K CB -0.037 32.456 32.500 -0.012 0.000 0.859 636 K HN 0.503 nan 8.250 nan 0.000 0.485 637 G N 4.023 112.864 108.800 0.069 0.000 2.245 637 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.264 637 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.264 637 G C 0.853 175.773 174.900 0.033 0.000 0.985 637 G CA 0.632 45.755 45.100 0.039 0.000 0.625 637 G HN 0.737 nan 8.290 nan 0.000 0.536 638 R N -0.826 119.710 120.500 0.059 0.000 2.282 638 R HA 0.432 4.770 4.340 -0.003 0.000 0.195 638 R C 0.357 176.650 176.300 -0.010 0.000 0.909 638 R CA 0.500 56.629 56.100 0.048 0.000 1.039 638 R CB 0.993 31.356 30.300 0.106 0.000 1.015 638 R HN 0.293 nan 8.270 nan 0.000 0.513 639 V N 2.238 122.134 119.914 -0.030 0.000 2.334 639 V HA 0.147 4.266 4.120 -0.003 0.000 0.281 639 V C 0.368 176.341 176.094 -0.202 0.000 1.016 639 V CA -0.452 61.700 62.300 -0.246 0.000 0.832 639 V CB 1.649 33.166 31.823 -0.509 0.000 0.999 639 V HN 0.064 nan 8.190 nan 0.000 0.439 640 K N 4.064 124.330 120.400 -0.223 0.000 2.186 640 K HA 0.287 4.606 4.320 -0.003 0.000 0.202 640 K C 0.247 176.721 176.600 -0.209 0.000 1.052 640 K CA 1.064 57.250 56.287 -0.168 0.000 0.965 640 K CB 0.368 32.763 32.500 -0.176 0.000 0.746 640 K HN 0.522 nan 8.250 nan 0.000 0.457 641 I N -0.561 119.794 120.570 -0.358 0.000 2.533 641 I HA 0.274 4.443 4.170 -0.003 0.000 0.290 641 I C -1.279 174.617 176.117 -0.367 0.000 1.056 641 I CA -0.804 60.254 61.300 -0.403 0.000 1.057 641 I CB 1.896 39.439 38.000 -0.761 0.000 1.240 641 I HN -0.112 nan 8.210 nan 0.000 0.423 642 W N 4.174 125.406 121.300 -0.113 0.000 2.656 642 W HA 0.386 5.044 4.660 -0.002 0.000 0.327 642 W C -0.668 175.835 176.519 -0.027 0.000 1.041 642 W CA -0.496 56.830 57.345 -0.031 0.000 1.229 642 W CB 1.751 31.183 29.460 -0.046 0.000 1.397 642 W HN 0.301 nan 8.180 nan 0.000 0.479 643 D N 3.241 123.853 120.400 0.353 0.000 2.453 643 D HA 0.080 4.718 4.640 -0.003 0.000 0.223 643 D C 1.083 177.451 176.300 0.115 0.000 1.183 643 D CA 0.176 54.289 54.000 0.189 0.000 0.933 643 D CB 1.270 42.171 40.800 0.169 0.000 1.038 643 D HN 0.088 nan 8.370 nan 0.000 0.513 644 V N 1.901 121.791 119.914 -0.039 0.000 2.270 644 V HA -0.098 4.020 4.120 -0.003 0.000 0.245 644 V C 1.047 177.002 176.094 -0.232 0.000 1.043 644 V CA 0.992 63.104 62.300 -0.315 0.000 1.014 644 V CB 0.090 31.310 31.823 -1.004 0.000 0.645 644 V HN 0.268 nan 8.190 nan 0.000 0.447 645 V N 0.811 120.656 119.914 -0.114 0.000 2.540 645 V HA 0.479 4.598 4.120 -0.003 0.000 0.302 645 V C -0.788 175.327 176.094 0.036 0.000 1.035 645 V CA -0.689 61.673 62.300 0.104 0.000 0.873 645 V CB 1.717 33.753 31.823 0.354 0.000 0.992 645 V HN 0.464 nan 8.190 nan 0.000 0.428 646 N N 2.505 121.236 118.700 0.053 0.000 2.372 646 N HA 0.366 5.104 4.740 -0.003 0.000 0.285 646 N C -0.340 175.291 175.510 0.202 0.000 1.008 646 N CA -0.474 52.514 53.050 -0.104 0.000 0.880 646 N CB 1.156 39.419 38.487 -0.373 0.000 1.239 646 N HN 0.746 nan 8.380 nan 0.000 0.484 647 E N 1.357 121.599 120.200 0.070 0.000 2.222 647 E HA -0.252 4.096 4.350 -0.003 0.000 0.189 647 E C -0.286 176.578 176.600 0.440 0.000 1.415 647 E CA 0.579 57.163 56.400 0.307 0.000 0.689 647 E CB -1.355 28.697 29.700 0.587 0.000 1.107 647 E HN 0.581 nan 8.360 nan 0.000 0.350 648 A N 0.365 123.501 122.820 0.527 0.000 2.275 648 A HA 0.257 4.575 4.320 -0.003 0.000 0.212 648 A C 0.684 178.474 177.584 0.343 0.000 1.201 648 A CA 0.141 52.485 52.037 0.512 0.000 0.843 648 A CB 0.802 20.169 19.000 0.613 0.000 0.873 648 A HN 0.146 nan 8.150 nan 0.000 0.492 649 V N 1.489 121.546 119.914 0.239 0.000 2.459 649 V HA 0.394 4.512 4.120 -0.003 0.000 0.295 649 V C 0.706 176.735 176.094 -0.108 0.000 1.029 649 V CA -0.331 61.963 62.300 -0.011 0.000 0.874 649 V CB 1.508 33.344 31.823 0.021 0.000 0.985 649 V HN 0.508 nan 8.190 nan 0.000 0.438 650 S N 2.384 117.956 115.700 -0.214 0.000 2.617 650 S HA 0.174 4.643 4.470 -0.003 0.000 0.259 650 S C 0.381 174.901 174.600 -0.134 0.000 1.301 650 S CA -0.463 57.646 58.200 -0.151 0.000 0.984 650 S CB 0.612 63.711 63.200 -0.168 0.000 0.954 650 S HN 0.708 nan 8.310 nan 0.000 0.572 651 D N 0.474 120.844 120.400 -0.050 0.000 2.352 651 D HA 0.199 4.837 4.640 -0.003 0.000 0.236 651 D C 0.178 176.459 176.300 -0.032 0.000 1.148 651 D CA 0.231 54.225 54.000 -0.011 0.000 0.844 651 D CB 0.027 40.879 40.800 0.087 0.000 0.933 651 D HN 0.461 nan 8.370 nan 0.000 0.507 652 S N -0.919 114.727 115.700 -0.089 0.000 2.701 652 S HA 0.287 4.755 4.470 -0.003 0.000 0.242 652 S C 1.315 175.829 174.600 -0.143 0.000 1.025 652 S CA -0.018 58.129 58.200 -0.088 0.000 1.016 652 S CB 1.377 64.526 63.200 -0.084 0.000 0.977 652 S HN 0.377 nan 8.310 nan 0.000 0.546 653 G N 2.821 111.495 108.800 -0.209 0.000 2.221 653 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.265 653 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.265 653 G C 0.159 174.652 174.900 -0.678 0.000 1.041 653 G CA 0.612 45.538 45.100 -0.291 0.000 0.807 653 G HN 0.780 nan 8.290 nan 0.000 0.502 654 T N -3.459 110.589 114.554 -0.843 0.000 2.838 654 T HA 0.638 4.986 4.350 -0.003 0.000 0.292 654 T C -0.010 174.104 174.700 -0.976 0.000 1.113 654 T CA -1.090 60.425 62.100 -0.975 0.000 1.008 654 T CB 1.560 70.203 68.868 -0.375 0.000 1.259 654 T HN 0.319 nan 8.240 nan 0.000 0.520 655 Y N 1.005 120.926 120.300 -0.632 0.000 2.526 655 Y HA 0.260 4.809 4.550 -0.002 0.000 0.330 655 Y C 1.557 177.135 175.900 -0.536 0.000 1.156 655 Y CA -0.585 57.192 58.100 -0.539 0.000 1.419 655 Y CB 0.618 38.599 38.460 -0.799 0.000 1.250 655 Y HN 0.520 nan 8.280 nan 0.000 0.540 656 R N 3.297 123.710 120.500 -0.144 0.000 2.489 656 R HA -0.024 4.314 4.340 -0.003 0.000 0.287 656 R C -0.273 175.945 176.300 -0.136 0.000 1.053 656 R CA -0.436 55.582 56.100 -0.136 0.000 1.036 656 R CB 0.474 30.723 30.300 -0.085 0.000 0.966 656 R HN 0.644 nan 8.270 nan 0.000 0.432 657 E N 3.040 123.185 120.200 -0.091 0.000 2.676 657 E HA -0.006 4.343 4.350 -0.003 0.000 0.318 657 E C -0.009 176.597 176.600 0.010 0.000 1.514 657 E CA 0.131 56.552 56.400 0.034 0.000 1.667 657 E CB -0.011 29.709 29.700 0.034 0.000 1.336 657 E HN 0.568 nan 8.360 nan 0.000 0.492 658 S N -1.314 114.397 115.700 0.020 0.000 2.655 658 S HA 0.135 4.603 4.470 -0.003 0.000 0.265 658 S C 1.381 175.891 174.600 -0.149 0.000 1.240 658 S CA -0.596 57.565 58.200 -0.065 0.000 0.986 658 S CB 1.731 64.947 63.200 0.026 0.000 0.985 658 S HN 0.138 nan 8.310 nan 0.000 0.562 659 V N 0.759 120.451 119.914 -0.370 0.000 2.392 659 V HA -0.140 3.978 4.120 -0.003 0.000 0.249 659 V C 1.699 177.478 176.094 -0.524 0.000 1.059 659 V CA 1.822 63.822 62.300 -0.500 0.000 1.051 659 V CB -1.027 30.335 31.823 -0.767 0.000 0.658 659 V HN 0.893 nan 8.190 nan 0.000 0.455 660 W N -1.173 119.889 121.300 -0.397 0.000 2.378 660 W HA -0.154 4.503 4.660 -0.004 0.000 0.313 660 W C 2.461 178.648 176.519 -0.554 0.000 1.197 660 W CA 1.492 58.463 57.345 -0.624 0.000 1.304 660 W CB -0.969 27.821 29.460 -1.117 0.000 1.148 660 W HN 0.348 nan 8.180 nan 0.000 0.494 661 Y N 1.723 121.839 120.300 -0.308 0.000 2.163 661 Y HA -0.206 4.342 4.550 -0.003 0.000 0.288 661 Y C 2.224 178.109 175.900 -0.026 0.000 1.136 661 Y CA 1.983 60.052 58.100 -0.052 0.000 1.147 661 Y CB -0.331 38.183 38.460 0.090 0.000 0.987 661 Y HN -0.174 nan 8.280 nan 0.000 0.509 662 K N -0.937 119.452 120.400 -0.018 0.000 2.147 662 K HA -0.113 4.206 4.320 -0.003 0.000 0.205 662 K C 1.858 178.384 176.600 -0.124 0.000 1.049 662 K CA 1.809 58.050 56.287 -0.076 0.000 0.936 662 K CB -0.211 32.282 32.500 -0.012 0.000 0.722 662 K HN 0.298 nan 8.250 nan 0.000 0.446 663 T N 0.851 115.336 114.554 -0.116 0.000 2.939 663 T HA 0.103 4.452 4.350 -0.003 0.000 0.254 663 T C 1.892 176.563 174.700 -0.049 0.000 1.041 663 T CA 0.716 62.775 62.100 -0.068 0.000 1.142 663 T CB 0.103 68.931 68.868 -0.066 0.000 0.874 663 T HN 0.088 nan 8.240 nan 0.000 0.452 664 I N 0.157 120.696 120.570 -0.052 0.000 3.081 664 I HA 0.339 4.507 4.170 -0.003 0.000 0.274 664 I C 1.399 177.486 176.117 -0.050 0.000 1.178 664 I CA 0.185 61.490 61.300 0.009 0.000 1.460 664 I CB -0.041 38.033 38.000 0.124 0.000 1.137 664 I HN 0.429 nan 8.210 nan 0.000 0.443 665 G N 1.764 110.444 108.800 -0.200 0.000 2.655 665 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.680 665 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.680 665 G C -2.282 172.531 174.900 -0.144 0.000 1.302 665 G CA -0.283 44.599 45.100 -0.364 0.000 0.872 665 G HN -0.009 nan 8.290 nan 0.000 0.540 666 P HA -0.067 nan 4.420 nan 0.000 0.228 666 P C 1.349 178.566 177.300 -0.139 0.000 1.151 666 P CA 1.796 64.789 63.100 -0.178 0.000 0.770 666 P CB -0.165 31.351 31.700 -0.306 0.000 0.786 667 E N 0.489 120.660 120.200 -0.050 0.000 2.409 667 E HA -0.207 4.142 4.350 -0.003 0.000 0.198 667 E C 1.929 178.493 176.600 -0.061 0.000 1.024 667 E CA 0.496 56.857 56.400 -0.065 0.000 0.861 667 E CB -1.159 28.520 29.700 -0.035 0.000 0.788 667 E HN 0.376 nan 8.360 nan 0.000 0.521 668 Y N 0.569 120.845 120.300 -0.039 0.000 2.333 668 Y HA -0.034 4.514 4.550 -0.003 0.000 0.290 668 Y C 1.863 177.738 175.900 -0.042 0.000 1.144 668 Y CA 0.712 58.799 58.100 -0.022 0.000 1.228 668 Y CB -0.391 38.105 38.460 0.061 0.000 0.985 668 Y HN -0.069 nan 8.280 nan 0.000 0.542 669 I N 0.986 121.109 120.570 -0.745 0.000 2.163 669 I HA -0.227 3.941 4.170 -0.003 0.000 0.240 669 I C 2.705 178.772 176.117 -0.083 0.000 1.081 669 I CA 1.938 62.957 61.300 -0.469 0.000 1.353 669 I CB -0.483 37.250 38.000 -0.446 0.000 1.054 669 I HN 0.336 nan 8.210 nan 0.000 0.407 670 E N 1.688 121.801 120.200 -0.146 0.000 2.058 670 E HA -0.265 4.083 4.350 -0.003 0.000 0.194 670 E C 2.151 178.634 176.600 -0.195 0.000 0.997 670 E CA 1.482 57.812 56.400 -0.116 0.000 0.801 670 E CB 0.076 29.686 29.700 -0.150 0.000 0.746 670 E HN 0.377 nan 8.360 nan 0.000 0.450 671 K N 0.068 120.241 120.400 -0.378 0.000 2.097 671 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 671 K C 2.207 178.321 176.600 -0.810 0.000 1.049 671 K CA 0.961 56.727 56.287 -0.868 0.000 0.933 671 K CB -0.156 31.632 32.500 -1.186 0.000 0.717 671 K HN 0.158 nan 8.250 nan 0.000 0.442 672 A N 1.040 123.669 122.820 -0.319 0.000 1.908 672 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 672 A C 1.959 179.454 177.584 -0.148 0.000 1.181 672 A CA 1.378 53.359 52.037 -0.094 0.000 0.627 672 A CB -0.722 18.213 19.000 -0.108 0.000 0.818 672 A HN 0.189 nan 8.150 nan 0.000 0.445 673 F N -0.287 119.595 119.950 -0.114 0.000 2.146 673 F HA -0.095 4.431 4.527 -0.002 0.000 0.298 673 F C 2.616 178.371 175.800 -0.075 0.000 1.096 673 F CA 1.716 59.675 58.000 -0.068 0.000 1.275 673 F CB -0.268 38.689 39.000 -0.071 0.000 1.008 673 F HN 0.094 nan 8.300 nan 0.000 0.480 674 R N -0.810 119.692 120.500 0.003 0.000 2.073 674 R HA -0.206 4.132 4.340 -0.003 0.000 0.234 674 R C 2.125 178.450 176.300 0.041 0.000 1.134 674 R CA 1.689 57.758 56.100 -0.052 0.000 0.952 674 R CB -0.632 29.541 30.300 -0.212 0.000 0.850 674 R HN 0.301 nan 8.270 nan 0.000 0.433 675 W N 0.303 121.605 121.300 0.002 0.000 2.388 675 W HA 0.035 4.695 4.660 0.000 0.000 0.294 675 W C 2.363 178.840 176.519 -0.070 0.000 1.212 675 W CA 0.619 57.946 57.345 -0.030 0.000 1.271 675 W CB -0.859 28.581 29.460 -0.033 0.000 1.126 675 W HN 0.198 nan 8.180 nan 0.000 0.535 676 A N 0.352 123.239 122.820 0.111 0.000 1.898 676 A HA -0.194 4.125 4.320 -0.003 0.000 0.216 676 A C 2.016 179.605 177.584 0.007 0.000 1.181 676 A CA 2.116 54.128 52.037 -0.042 0.000 0.620 676 A CB -0.636 18.262 19.000 -0.171 0.000 0.819 676 A HN 0.094 nan 8.150 nan 0.000 0.442 677 K N 0.282 120.718 120.400 0.061 0.000 2.148 677 K HA -0.096 4.222 4.320 -0.003 0.000 0.204 677 K C 1.791 178.430 176.600 0.065 0.000 1.050 677 K CA 1.742 58.074 56.287 0.075 0.000 0.942 677 K CB -0.243 32.310 32.500 0.089 0.000 0.724 677 K HN 0.649 nan 8.250 nan 0.000 0.446 678 E N -0.749 119.499 120.200 0.079 0.000 2.072 678 E HA -0.126 4.222 4.350 -0.003 0.000 0.191 678 E C 1.857 178.481 176.600 0.040 0.000 0.985 678 E CA 1.041 57.484 56.400 0.072 0.000 0.801 678 E CB -0.121 29.649 29.700 0.116 0.000 0.750 678 E HN 0.393 nan 8.360 nan 0.000 0.452 679 A N 0.803 123.637 122.820 0.024 0.000 1.969 679 A HA -0.118 4.200 4.320 -0.003 0.000 0.218 679 A C 0.930 178.516 177.584 0.002 0.000 1.169 679 A CA 1.145 53.173 52.037 -0.014 0.000 0.635 679 A CB 0.296 19.258 19.000 -0.063 0.000 0.810 679 A HN 0.134 nan 8.150 nan 0.000 0.445 680 D N -2.718 117.700 120.400 0.029 0.000 2.337 680 D HA 0.307 4.946 4.640 -0.003 0.000 0.238 680 D C -2.530 173.812 176.300 0.070 0.000 1.331 680 D CA -1.437 52.598 54.000 0.059 0.000 0.967 680 D CB 1.135 42.001 40.800 0.110 0.000 1.382 680 D HN -0.116 nan 8.370 nan 0.000 0.549 681 P HA -0.047 nan 4.420 nan 0.000 0.219 681 P C 0.566 177.902 177.300 0.061 0.000 1.146 681 P CA 0.875 64.008 63.100 0.055 0.000 0.808 681 P CB 0.405 32.130 31.700 0.041 0.000 0.779 682 D N -1.164 119.272 120.400 0.061 0.000 2.349 682 D HA 0.084 4.722 4.640 -0.003 0.000 0.215 682 D C 0.873 177.217 176.300 0.072 0.000 1.016 682 D CA 0.241 54.277 54.000 0.059 0.000 0.870 682 D CB -0.018 40.810 40.800 0.047 0.000 0.917 682 D HN 0.103 nan 8.370 nan 0.000 0.524 683 A N 1.002 123.884 122.820 0.103 0.000 2.401 683 A HA 0.361 4.680 4.320 -0.003 0.000 0.259 683 A C 0.310 177.963 177.584 0.116 0.000 1.103 683 A CA -0.314 51.802 52.037 0.131 0.000 0.789 683 A CB 0.290 19.453 19.000 0.272 0.000 1.035 683 A HN 0.074 nan 8.150 nan 0.000 0.491 684 I N 2.987 123.598 120.570 0.068 0.000 2.379 684 I HA 0.124 4.292 4.170 -0.003 0.000 0.290 684 I C -0.414 175.751 176.117 0.080 0.000 1.063 684 I CA 0.243 61.578 61.300 0.058 0.000 1.351 684 I CB 0.441 38.441 38.000 0.002 0.000 1.410 684 I HN 0.449 nan 8.210 nan 0.000 0.505 685 L N 8.257 129.577 121.223 0.163 0.000 2.264 685 L HA 0.604 4.942 4.340 -0.003 0.000 0.289 685 L C -0.045 177.033 176.870 0.346 0.000 1.044 685 L CA -0.530 54.466 54.840 0.260 0.000 0.807 685 L CB 0.920 43.191 42.059 0.355 0.000 1.192 685 L HN 0.590 nan 8.230 nan 0.000 0.425 686 I N -0.023 120.728 120.570 0.302 0.000 3.002 686 I HA 0.524 4.692 4.170 -0.003 0.000 0.310 686 I C -1.490 174.886 176.117 0.432 0.000 1.087 686 I CA -0.997 60.485 61.300 0.303 0.000 1.017 686 I CB 2.432 40.467 38.000 0.058 0.000 1.226 686 I HN 0.412 nan 8.210 nan 0.000 0.443 687 Y N 3.239 123.690 120.300 0.252 0.000 2.328 687 Y HA 0.538 5.086 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 -0.441 57.793 58.100 0.223 0.000 1.129 687 Y CB 1.223 39.765 38.460 0.137 0.000 1.185 687 Y HN 0.750 nan 8.280 nan 0.000 0.476 688 N N 4.209 122.498 118.700 -0.685 0.000 2.321 688 N HA 0.408 5.147 4.740 -0.003 0.000 0.299 688 N C -1.978 173.143 175.510 -0.650 0.000 1.048 688 N CA -0.301 52.442 53.050 -0.511 0.000 0.836 688 N CB 1.227 39.553 38.487 -0.268 0.000 1.269 688 N HN 0.761 nan 8.380 nan 0.000 0.486 689 D N 0.298 120.470 120.400 -0.381 0.000 2.639 689 D HA 0.239 4.877 4.640 -0.003 0.000 0.271 689 D C -1.416 174.875 176.300 -0.016 0.000 1.254 689 D CA -0.304 53.573 54.000 -0.205 0.000 0.810 689 D CB 0.939 41.652 40.800 -0.146 0.000 1.351 689 D HN 0.422 nan 8.370 nan 0.000 0.427 690 Y N -0.939 119.394 120.300 0.055 0.000 2.528 690 Y HA 0.572 5.121 4.550 -0.003 0.000 0.335 690 Y C 0.813 176.801 175.900 0.147 0.000 1.093 690 Y CA -0.915 57.254 58.100 0.115 0.000 1.134 690 Y CB 1.319 39.889 38.460 0.183 0.000 1.253 690 Y HN 0.292 nan 8.280 nan 0.000 0.478 691 S N 0.849 116.745 115.700 0.327 0.000 3.521 691 S HA -0.228 4.241 4.470 -0.003 0.000 0.328 691 S C 0.189 174.873 174.600 0.140 0.000 1.165 691 S CA 1.300 59.634 58.200 0.223 0.000 0.941 691 S CB -2.148 61.225 63.200 0.287 0.000 0.951 691 S HN 0.903 nan 8.310 nan 0.000 0.539 692 I N -3.307 117.374 120.570 0.185 0.000 3.947 692 I HA 0.410 4.578 4.170 -0.003 0.000 0.327 692 I C 1.162 177.485 176.117 0.343 0.000 1.519 692 I CA -0.470 60.978 61.300 0.247 0.000 1.122 692 I CB 0.365 38.507 38.000 0.237 0.000 1.146 692 I HN -0.106 nan 8.210 nan 0.000 0.442 693 E N 2.275 122.595 120.200 0.200 0.000 2.072 693 E HA -0.040 4.308 4.350 -0.003 0.000 0.191 693 E C 0.389 177.047 176.600 0.096 0.000 0.985 693 E CA 1.233 57.636 56.400 0.005 0.000 0.801 693 E CB 0.046 29.616 29.700 -0.217 0.000 0.750 693 E HN 0.678 nan 8.360 nan 0.000 0.452 694 E N 0.065 120.319 120.200 0.091 0.000 2.292 694 E HA 0.339 4.688 4.350 -0.003 0.000 0.258 694 E C -0.170 176.506 176.600 0.127 0.000 1.115 694 E CA -0.639 55.822 56.400 0.101 0.000 0.929 694 E CB 1.168 30.891 29.700 0.038 0.000 1.161 694 E HN 0.007 nan 8.360 nan 0.000 0.453 695 I N 2.823 123.450 120.570 0.096 0.000 2.379 695 I HA 0.071 4.240 4.170 -0.003 0.000 0.290 695 I C -0.223 175.934 176.117 0.067 0.000 1.063 695 I CA 0.055 61.405 61.300 0.083 0.000 1.351 695 I CB -0.492 37.527 38.000 0.031 0.000 1.410 695 I HN 0.556 nan 8.210 nan 0.000 0.505 696 N N 4.444 123.196 118.700 0.087 0.000 3.277 696 N HA 0.418 5.157 4.740 -0.003 0.000 0.278 696 N C 0.214 175.772 175.510 0.081 0.000 1.544 696 N CA -0.376 52.715 53.050 0.069 0.000 0.869 696 N CB 0.689 39.216 38.487 0.066 0.000 1.584 696 N HN 0.281 nan 8.380 nan 0.000 0.564 697 A N 0.045 122.903 122.820 0.064 0.000 1.917 697 A HA -0.205 4.114 4.320 -0.003 0.000 0.219 697 A C 1.897 179.542 177.584 0.102 0.000 1.182 697 A CA 2.073 54.151 52.037 0.069 0.000 0.633 697 A CB -0.858 18.165 19.000 0.038 0.000 0.819 697 A HN 0.719 nan 8.150 nan 0.000 0.448 698 K N 0.011 120.463 120.400 0.087 0.000 2.025 698 K HA -0.142 4.176 4.320 -0.003 0.000 0.207 698 K C 2.397 179.118 176.600 0.201 0.000 1.049 698 K CA 1.735 58.080 56.287 0.097 0.000 0.933 698 K CB -0.208 32.318 32.500 0.042 0.000 0.714 698 K HN 0.629 nan 8.250 nan 0.000 0.438 699 S N 0.704 116.537 115.700 0.222 0.000 2.402 699 S HA -0.103 4.365 4.470 -0.003 0.000 0.229 699 S C 1.619 176.440 174.600 0.369 0.000 1.021 699 S CA 1.105 59.514 58.200 0.349 0.000 0.974 699 S CB -0.429 62.998 63.200 0.379 0.000 0.800 699 S HN 0.286 nan 8.310 nan 0.000 0.484 700 N N 1.211 120.051 118.700 0.233 0.000 2.120 700 N HA -0.006 4.732 4.740 -0.003 0.000 0.188 700 N C 1.296 176.923 175.510 0.196 0.000 1.024 700 N CA 1.289 54.439 53.050 0.167 0.000 0.852 700 N CB -0.741 37.800 38.487 0.091 0.000 1.003 700 N HN 0.550 nan 8.380 nan 0.000 0.424 701 F N 1.595 121.576 119.950 0.051 0.000 2.134 701 F HA -0.127 4.399 4.527 -0.003 0.000 0.299 701 F C 2.149 177.933 175.800 -0.027 0.000 1.097 701 F CA 0.882 58.864 58.000 -0.031 0.000 1.264 701 F CB -0.178 38.764 39.000 -0.096 0.000 1.001 701 F HN -0.224 nan 8.300 nan 0.000 0.479 702 V N -0.316 119.759 119.914 0.267 0.000 2.343 702 V HA -0.321 3.797 4.120 -0.003 0.000 0.247 702 V C 2.033 178.219 176.094 0.153 0.000 1.051 702 V CA 2.168 64.569 62.300 0.167 0.000 1.036 702 V CB -1.133 30.872 31.823 0.303 0.000 0.654 702 V HN 0.554 nan 8.190 nan 0.000 0.451 703 Y N 1.813 122.202 120.300 0.148 0.000 2.097 703 Y HA -0.262 4.286 4.550 -0.002 0.000 0.282 703 Y C 2.593 178.358 175.900 -0.226 0.000 1.152 703 Y CA 2.228 60.225 58.100 -0.172 0.000 1.136 703 Y CB -0.325 37.913 38.460 -0.370 0.000 0.975 703 Y HN 0.273 nan 8.280 nan 0.000 0.498 704 N N 0.277 118.904 118.700 -0.123 0.000 2.166 704 N HA -0.229 4.509 4.740 -0.003 0.000 0.186 704 N C 2.029 177.316 175.510 -0.372 0.000 1.019 704 N CA 1.703 54.598 53.050 -0.258 0.000 0.856 704 N CB -0.501 37.866 38.487 -0.200 0.000 0.993 704 N HN 0.547 nan 8.380 nan 0.000 0.426 705 M N 0.659 119.995 119.600 -0.440 0.000 2.086 705 M HA -0.095 4.384 4.480 -0.003 0.000 0.261 705 M C 1.802 177.903 176.300 -0.332 0.000 1.067 705 M CA 1.481 56.526 55.300 -0.425 0.000 1.116 705 M CB -0.028 32.291 32.600 -0.468 0.000 1.348 705 M HN -0.006 nan 8.290 nan 0.000 0.407 706 I N -0.040 120.335 120.570 -0.326 0.000 2.439 706 I HA -0.267 3.901 4.170 -0.003 0.000 0.251 706 I C 2.478 178.398 176.117 -0.329 0.000 1.139 706 I CA 1.053 62.169 61.300 -0.307 0.000 1.438 706 I CB -0.531 37.353 38.000 -0.194 0.000 1.085 706 I HN 0.402 nan 8.210 nan 0.000 0.427 707 K N 1.383 121.529 120.400 -0.424 0.000 2.057 707 K HA -0.263 4.055 4.320 -0.003 0.000 0.207 707 K C 2.096 178.532 176.600 -0.274 0.000 1.049 707 K CA 1.791 57.832 56.287 -0.409 0.000 0.931 707 K CB -0.070 32.111 32.500 -0.533 0.000 0.714 707 K HN 0.281 nan 8.250 nan 0.000 0.440 708 E N 0.596 120.643 120.200 -0.255 0.000 2.077 708 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 708 E C 2.129 178.623 176.600 -0.175 0.000 0.989 708 E CA 0.949 57.235 56.400 -0.190 0.000 0.800 708 E CB -0.035 29.559 29.700 -0.177 0.000 0.746 708 E HN 0.331 nan 8.360 nan 0.000 0.452 709 L N 0.602 121.700 121.223 -0.208 0.000 2.017 709 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 709 L C 2.633 179.389 176.870 -0.191 0.000 1.073 709 L CA 1.455 56.170 54.840 -0.209 0.000 0.745 709 L CB -0.318 41.571 42.059 -0.284 0.000 0.894 709 L HN 0.062 nan 8.230 nan 0.000 0.432 710 K N -0.095 120.185 120.400 -0.199 0.000 2.148 710 K HA -0.156 4.163 4.320 -0.003 0.000 0.204 710 K C 1.926 178.452 176.600 -0.124 0.000 1.050 710 K CA 1.110 57.301 56.287 -0.159 0.000 0.942 710 K CB -0.072 32.334 32.500 -0.158 0.000 0.724 710 K HN 0.393 nan 8.250 nan 0.000 0.446 711 E N 1.019 121.142 120.200 -0.129 0.000 2.110 711 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 711 E C 1.172 177.721 176.600 -0.085 0.000 0.988 711 E CA 0.992 57.331 56.400 -0.101 0.000 0.804 711 E CB 0.073 29.710 29.700 -0.104 0.000 0.745 711 E HN 0.221 nan 8.360 nan 0.000 0.458 712 K N -0.220 120.123 120.400 -0.094 0.000 2.522 712 K HA 0.078 4.397 4.320 -0.003 0.000 0.194 712 K C 0.788 177.343 176.600 -0.075 0.000 1.026 712 K CA 0.416 56.655 56.287 -0.080 0.000 1.119 712 K CB 0.560 33.009 32.500 -0.086 0.000 0.856 712 K HN 0.229 nan 8.250 nan 0.000 0.513 713 G N 1.202 109.956 108.800 -0.077 0.000 2.148 713 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.254 713 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.254 713 G C 0.222 175.080 174.900 -0.070 0.000 0.981 713 G CA 0.028 45.090 45.100 -0.064 0.000 0.670 713 G HN 0.158 nan 8.290 nan 0.000 0.528 714 V N 2.190 122.044 119.914 -0.101 0.000 2.572 714 V HA 0.310 4.428 4.120 -0.003 0.000 0.291 714 V C -0.660 175.368 176.094 -0.111 0.000 1.039 714 V CA -0.518 61.716 62.300 -0.110 0.000 1.055 714 V CB 1.228 32.949 31.823 -0.170 0.000 0.969 714 V HN 0.266 nan 8.190 nan 0.000 0.482 715 P HA 0.089 nan 4.420 nan 0.000 0.231 715 P C -0.354 176.948 177.300 0.003 0.000 1.756 715 P CA 0.057 63.164 63.100 0.011 0.000 0.990 715 P CB 0.010 31.759 31.700 0.081 0.000 1.973 716 V N 2.682 122.469 119.914 -0.211 0.000 2.339 716 V HA 0.058 4.177 4.120 -0.003 0.000 0.261 716 V C 1.277 177.329 176.094 -0.070 0.000 1.058 716 V CA 0.201 62.301 62.300 -0.334 0.000 0.897 716 V CB 0.613 32.082 31.823 -0.590 0.000 1.052 716 V HN 0.234 nan 8.190 nan 0.000 0.480 717 D N 3.585 124.024 120.400 0.064 0.000 2.234 717 D HA 0.125 4.763 4.640 -0.003 0.000 0.205 717 D C 0.959 177.329 176.300 0.116 0.000 0.962 717 D CA 1.110 55.162 54.000 0.087 0.000 0.855 717 D CB 0.885 41.755 40.800 0.117 0.000 0.951 717 D HN 0.670 nan 8.370 nan 0.000 0.500 718 G N -0.137 108.746 108.800 0.139 0.000 2.645 718 G HA2 0.500 4.458 3.960 -0.003 0.000 0.292 718 G HA3 0.500 4.458 3.960 -0.003 0.000 0.292 718 G C -1.883 173.099 174.900 0.135 0.000 1.415 718 G CA -0.559 44.649 45.100 0.180 0.000 0.785 718 G HN 0.030 nan 8.290 nan 0.000 0.483 719 I N -0.081 120.543 120.570 0.090 0.000 2.608 719 I HA 0.795 4.963 4.170 -0.003 0.000 0.295 719 I C 0.185 176.181 176.117 -0.201 0.000 1.049 719 I CA -0.830 60.395 61.300 -0.124 0.000 1.063 719 I CB 2.067 39.825 38.000 -0.403 0.000 1.248 719 I HN 0.762 nan 8.210 nan 0.000 0.424 720 G N 6.297 114.921 108.800 -0.294 0.000 2.417 720 G HA2 0.565 4.524 3.960 -0.003 0.000 0.320 720 G HA3 0.565 4.524 3.960 -0.003 0.000 0.320 720 G C -1.529 173.133 174.900 -0.397 0.000 1.204 720 G CA -0.306 44.671 45.100 -0.206 0.000 0.923 720 G HN 0.348 nan 8.290 nan 0.000 0.466 721 F N 1.419 121.352 119.950 -0.029 0.000 2.361 721 F HA 0.300 4.826 4.527 -0.002 0.000 0.364 721 F C 1.686 177.420 175.800 -0.110 0.000 1.117 721 F CA -0.600 57.367 58.000 -0.054 0.000 1.071 721 F CB 2.057 41.059 39.000 0.004 0.000 1.188 721 F HN 0.531 nan 8.300 nan 0.000 0.464 722 Q N 2.204 121.994 119.800 -0.016 0.000 2.096 722 Q HA -0.225 4.113 4.340 -0.003 0.000 0.204 722 Q C 1.102 176.902 176.000 -0.335 0.000 0.982 722 Q CA 1.443 57.103 55.803 -0.238 0.000 0.850 722 Q CB -0.119 28.498 28.738 -0.200 0.000 0.901 722 Q HN 0.701 nan 8.270 nan 0.000 0.422 723 M N 0.235 119.746 119.600 -0.148 0.000 2.427 723 M HA -0.164 4.315 4.480 -0.003 0.000 0.204 723 M C -1.564 174.634 176.300 -0.170 0.000 0.413 723 M CA 0.583 55.784 55.300 -0.165 0.000 0.507 723 M CB -1.199 31.283 32.600 -0.197 0.000 1.823 723 M HN 0.197 nan 8.290 nan 0.000 0.859 724 H N 1.674 120.773 119.070 0.050 0.000 3.014 724 H HA 0.596 5.151 4.556 -0.003 0.000 0.266 724 H C 0.636 175.962 175.328 -0.003 0.000 1.455 724 H CA 0.642 56.751 56.048 0.101 0.000 1.402 724 H CB -0.386 29.529 29.762 0.255 0.000 1.626 724 H HN 0.726 nan 8.280 nan 0.000 0.520 725 I N -0.630 119.962 120.570 0.037 0.000 3.436 725 I HA 0.556 4.725 4.170 -0.003 0.000 0.300 725 I C -0.159 175.909 176.117 -0.082 0.000 1.131 725 I CA -1.247 60.021 61.300 -0.052 0.000 1.001 725 I CB 2.236 40.196 38.000 -0.068 0.000 1.305 725 I HN 0.143 nan 8.210 nan 0.000 0.494 726 D N -0.524 119.819 120.400 -0.095 0.000 2.654 726 D HA 0.195 4.834 4.640 -0.003 0.000 0.255 726 D C 0.559 176.881 176.300 0.036 0.000 1.101 726 D CA -0.559 53.427 54.000 -0.024 0.000 1.116 726 D CB 0.183 40.933 40.800 -0.083 0.000 1.348 726 D HN 0.728 nan 8.370 nan 0.000 0.609 727 Y N -0.843 119.506 120.300 0.081 0.000 2.465 727 Y HA 0.054 4.602 4.550 -0.003 0.000 0.289 727 Y C 1.665 177.633 175.900 0.112 0.000 1.150 727 Y CA 0.862 59.030 58.100 0.114 0.000 1.293 727 Y CB -0.520 38.042 38.460 0.169 0.000 0.977 727 Y HN 0.185 nan 8.280 nan 0.000 0.556 728 R N 0.994 121.171 120.500 -0.538 0.000 2.299 728 R HA 0.210 4.549 4.340 -0.003 0.000 0.197 728 R C 1.554 177.757 176.300 -0.161 0.000 0.971 728 R CA 0.486 56.359 56.100 -0.378 0.000 1.030 728 R CB -0.290 29.735 30.300 -0.458 0.000 0.932 728 R HN 0.673 nan 8.270 nan 0.000 0.477 729 G N 0.864 109.603 108.800 -0.102 0.000 2.552 729 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.265 729 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.265 729 G C -0.354 174.395 174.900 -0.253 0.000 1.234 729 G CA -0.244 44.809 45.100 -0.078 0.000 0.944 729 G HN 0.157 nan 8.290 nan 0.000 0.568 730 L N -0.273 120.642 121.223 -0.514 0.000 2.301 730 L HA 0.496 4.835 4.340 -0.003 0.000 0.249 730 L C 0.255 176.670 176.870 -0.758 0.000 1.069 730 L CA -0.986 53.541 54.840 -0.522 0.000 0.865 730 L CB 1.848 43.638 42.059 -0.448 0.000 1.467 730 L HN 0.698 nan 8.230 nan 0.000 0.419 731 N N 0.190 118.641 118.700 -0.415 0.000 2.415 731 N HA 0.054 4.792 4.740 -0.003 0.000 0.250 731 N C 0.228 175.613 175.510 -0.209 0.000 1.127 731 N CA 0.074 52.948 53.050 -0.294 0.000 0.945 731 N CB 0.569 38.985 38.487 -0.118 0.000 1.196 731 N HN 0.435 nan 8.380 nan 0.000 0.499 732 Y N 2.097 122.438 120.300 0.068 0.000 2.207 732 Y HA -0.195 4.353 4.550 -0.003 0.000 0.287 732 Y C 2.126 178.095 175.900 0.115 0.000 1.156 732 Y CA 1.172 59.349 58.100 0.129 0.000 1.182 732 Y CB -0.372 38.148 38.460 0.100 0.000 0.979 732 Y HN 0.566 nan 8.280 nan 0.000 0.521 733 D N -0.907 119.602 120.400 0.181 0.000 2.117 733 D HA -0.173 4.465 4.640 -0.003 0.000 0.197 733 D C 2.420 178.766 176.300 0.076 0.000 0.987 733 D CA 1.552 55.614 54.000 0.105 0.000 0.829 733 D CB -0.181 40.660 40.800 0.067 0.000 0.961 733 D HN 0.131 nan 8.370 nan 0.000 0.460 734 S N -1.514 114.229 115.700 0.071 0.000 2.368 734 S HA -0.144 4.324 4.470 -0.003 0.000 0.224 734 S C 1.798 176.463 174.600 0.108 0.000 1.029 734 S CA 0.874 59.111 58.200 0.061 0.000 0.988 734 S CB -0.732 62.492 63.200 0.039 0.000 0.838 734 S HN 0.481 nan 8.310 nan 0.000 0.462 735 F N 2.082 122.007 119.950 -0.041 0.000 2.134 735 F HA -0.079 4.446 4.527 -0.003 0.000 0.299 735 F C 2.529 178.290 175.800 -0.065 0.000 1.097 735 F CA 1.658 59.611 58.000 -0.077 0.000 1.264 735 F CB -0.213 38.757 39.000 -0.049 0.000 1.001 735 F HN 0.134 nan 8.300 nan 0.000 0.479 736 R N 0.586 121.016 120.500 -0.117 0.000 2.081 736 R HA -0.164 4.175 4.340 -0.003 0.000 0.235 736 R C 2.355 178.560 176.300 -0.159 0.000 1.131 736 R CA 1.744 57.709 56.100 -0.225 0.000 0.960 736 R CB -0.218 30.039 30.300 -0.071 0.000 0.856 736 R HN 0.287 nan 8.270 nan 0.000 0.436 737 R N -0.203 120.256 120.500 -0.068 0.000 2.092 737 R HA -0.078 4.261 4.340 -0.003 0.000 0.231 737 R C 2.114 178.395 176.300 -0.030 0.000 1.119 737 R CA 1.448 57.520 56.100 -0.046 0.000 0.970 737 R CB -0.409 29.875 30.300 -0.027 0.000 0.864 737 R HN 0.254 nan 8.270 nan 0.000 0.440 738 N N 1.015 119.712 118.700 -0.004 0.000 2.142 738 N HA -0.086 4.652 4.740 -0.003 0.000 0.186 738 N C 1.658 177.275 175.510 0.178 0.000 1.023 738 N CA 1.040 54.162 53.050 0.120 0.000 0.852 738 N CB -0.060 38.522 38.487 0.158 0.000 0.998 738 N HN 0.101 nan 8.380 nan 0.000 0.424 739 L N 0.128 121.290 121.223 -0.101 0.000 2.042 739 L HA -0.163 4.176 4.340 -0.003 0.000 0.210 739 L C 2.342 179.245 176.870 0.055 0.000 1.076 739 L CA 1.356 56.132 54.840 -0.106 0.000 0.749 739 L CB -0.498 41.312 42.059 -0.415 0.000 0.893 739 L HN 0.245 nan 8.230 nan 0.000 0.432 740 E N 0.871 121.066 120.200 -0.008 0.000 2.077 740 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 740 E C 2.167 178.802 176.600 0.058 0.000 0.989 740 E CA 1.526 57.933 56.400 0.012 0.000 0.800 740 E CB -0.069 29.615 29.700 -0.026 0.000 0.746 740 E HN 0.435 nan 8.360 nan 0.000 0.452 741 R N -0.965 119.564 120.500 0.049 0.000 2.096 741 R HA -0.087 4.252 4.340 -0.003 0.000 0.235 741 R C 2.176 178.553 176.300 0.128 0.000 1.127 741 R CA 1.592 57.702 56.100 0.018 0.000 0.968 741 R CB -0.912 29.263 30.300 -0.208 0.000 0.861 741 R HN 0.153 nan 8.270 nan 0.000 0.440 742 F N 1.544 121.631 119.950 0.228 0.000 2.259 742 F HA 0.093 4.618 4.527 -0.003 0.000 0.298 742 F C 2.782 178.663 175.800 0.136 0.000 1.088 742 F CA 1.223 59.370 58.000 0.245 0.000 1.358 742 F CB -0.204 38.984 39.000 0.315 0.000 1.040 742 F HN 0.186 nan 8.300 nan 0.000 0.505 743 A N 0.025 123.002 122.820 0.262 0.000 1.933 743 A HA -0.196 4.123 4.320 -0.003 0.000 0.218 743 A C 2.096 179.734 177.584 0.089 0.000 1.175 743 A CA 1.435 53.558 52.037 0.143 0.000 0.628 743 A CB -0.572 18.479 19.000 0.084 0.000 0.814 743 A HN 0.300 nan 8.150 nan 0.000 0.444 744 K N -0.330 120.116 120.400 0.077 0.000 2.442 744 K HA 0.068 4.386 4.320 -0.003 0.000 0.198 744 K C 1.104 177.717 176.600 0.021 0.000 1.044 744 K CA 0.554 56.866 56.287 0.041 0.000 0.948 744 K CB -0.248 32.274 32.500 0.036 0.000 0.762 744 K HN 0.465 nan 8.250 nan 0.000 0.472 745 L N -0.191 121.044 121.223 0.019 0.000 2.599 745 L HA 0.064 4.403 4.340 -0.003 0.000 0.230 745 L C 0.888 177.746 176.870 -0.021 0.000 1.141 745 L CA 0.256 55.068 54.840 -0.046 0.000 0.877 745 L CB -0.073 41.911 42.059 -0.125 0.000 1.009 745 L HN 0.395 nan 8.230 nan 0.000 0.447 746 G N 0.752 109.561 108.800 0.015 0.000 2.149 746 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.235 746 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.235 746 G C -0.100 174.823 174.900 0.037 0.000 1.018 746 G CA -0.240 44.870 45.100 0.017 0.000 0.728 746 G HN 0.219 nan 8.290 nan 0.000 0.508 747 L N -0.147 121.119 121.223 0.070 0.000 2.334 747 L HA 0.535 4.874 4.340 -0.003 0.000 0.275 747 L C 0.875 177.807 176.870 0.103 0.000 1.036 747 L CA -0.923 53.976 54.840 0.099 0.000 0.807 747 L CB 1.381 43.532 42.059 0.153 0.000 1.231 747 L HN 0.205 nan 8.230 nan 0.000 0.438 748 Q N 2.367 122.237 119.800 0.118 0.000 2.259 748 Q HA 0.556 4.894 4.340 -0.003 0.000 0.246 748 Q C -0.978 175.063 176.000 0.069 0.000 0.920 748 Q CA -0.360 55.488 55.803 0.074 0.000 0.895 748 Q CB 2.208 31.038 28.738 0.154 0.000 1.220 748 Q HN 0.452 nan 8.270 nan 0.000 0.439 749 I N 1.873 122.376 120.570 -0.112 0.000 2.474 749 I HA 0.358 4.526 4.170 -0.003 0.000 0.294 749 I C -1.235 174.688 176.117 -0.324 0.000 1.005 749 I CA -0.876 60.401 61.300 -0.038 0.000 1.113 749 I CB 1.034 39.092 38.000 0.096 0.000 1.289 749 I HN 0.518 nan 8.210 nan 0.000 0.436 750 Y N 5.569 125.909 120.300 0.067 0.000 2.391 750 Y HA 0.455 5.004 4.550 -0.002 0.000 0.341 750 Y C -0.267 175.689 175.900 0.092 0.000 0.965 750 Y CA -0.984 57.142 58.100 0.043 0.000 1.067 750 Y CB 1.794 40.234 38.460 -0.033 0.000 1.199 750 Y HN 0.234 nan 8.280 nan 0.000 0.450 751 I N 3.415 124.088 120.570 0.172 0.000 2.291 751 I HA 0.125 4.294 4.170 -0.003 0.000 0.290 751 I C 1.158 177.321 176.117 0.077 0.000 1.050 751 I CA -0.169 61.192 61.300 0.102 0.000 1.245 751 I CB 0.696 38.680 38.000 -0.027 0.000 1.405 751 I HN 0.860 nan 8.210 nan 0.000 0.478 752 T N 1.764 116.343 114.554 0.041 0.000 3.039 752 T HA 0.188 4.536 4.350 -0.003 0.000 0.250 752 T C 0.689 175.340 174.700 -0.082 0.000 1.052 752 T CA 0.275 62.388 62.100 0.021 0.000 1.125 752 T CB 0.142 69.004 68.868 -0.010 0.000 0.908 752 T HN 0.557 nan 8.240 nan 0.000 0.473 753 E N 0.829 120.868 120.200 -0.269 0.000 4.017 753 E HA 0.329 4.677 4.350 -0.003 0.000 0.205 753 E C -0.662 175.731 176.600 -0.346 0.000 1.054 753 E CA -0.288 55.916 56.400 -0.327 0.000 1.398 753 E CB 0.589 29.634 29.700 -1.090 0.000 1.164 753 E HN 0.444 nan 8.360 nan 0.000 0.445 754 M N 2.751 122.219 119.600 -0.220 0.000 2.238 754 M HA 0.042 4.521 4.480 -0.003 0.000 0.350 754 M C -1.214 175.129 176.300 0.072 0.000 1.321 754 M CA 0.754 55.896 55.300 -0.263 0.000 1.097 754 M CB 0.223 32.460 32.600 -0.605 0.000 1.713 754 M HN 0.110 nan 8.290 nan 0.000 0.455 755 D N 3.270 123.788 120.400 0.197 0.000 2.803 755 D HA 0.402 5.040 4.640 -0.003 0.000 0.218 755 D C -1.517 174.947 176.300 0.273 0.000 1.245 755 D CA -0.681 53.565 54.000 0.410 0.000 0.821 755 D CB 1.374 42.516 40.800 0.569 0.000 1.626 755 D HN 0.301 nan 8.370 nan 0.000 0.487 756 V N 1.393 121.475 119.914 0.281 0.000 2.276 756 V HA 0.338 4.457 4.120 -0.003 0.000 0.268 756 V C 0.357 176.565 176.094 0.190 0.000 1.032 756 V CA -0.946 61.474 62.300 0.199 0.000 0.810 756 V CB 0.104 32.064 31.823 0.228 0.000 1.060 756 V HN 0.587 nan 8.190 nan 0.000 0.446 757 R N 4.529 125.102 120.500 0.121 0.000 2.590 757 R HA 0.594 4.932 4.340 -0.003 0.000 0.274 757 R C -0.324 176.150 176.300 0.291 0.000 1.061 757 R CA -0.173 56.018 56.100 0.152 0.000 1.081 757 R CB 0.684 30.969 30.300 -0.025 0.000 0.984 757 R HN 0.695 nan 8.270 nan 0.000 0.448 758 I N -1.776 118.911 120.570 0.195 0.000 2.892 758 I HA 0.581 4.750 4.170 -0.003 0.000 0.306 758 I C -2.739 173.095 176.117 -0.472 0.000 1.078 758 I CA -3.821 57.419 61.300 -0.101 0.000 1.032 758 I CB 2.538 40.427 38.000 -0.185 0.000 1.229 758 I HN 0.379 nan 8.210 nan 0.000 0.435 759 P HA 0.202 nan 4.420 nan 0.000 0.269 759 P C 0.109 177.066 177.300 -0.572 0.000 1.209 759 P CA -0.094 62.344 63.100 -1.103 0.000 0.776 759 P CB 0.659 31.701 31.700 -1.096 0.000 0.876 760 L N 1.076 122.076 121.223 -0.372 0.000 2.592 760 L HA 0.003 4.341 4.340 -0.003 0.000 0.227 760 L C 1.746 178.553 176.870 -0.106 0.000 1.127 760 L CA 0.553 55.291 54.840 -0.171 0.000 0.884 760 L CB -0.347 41.646 42.059 -0.110 0.000 1.065 760 L HN 0.436 nan 8.230 nan 0.000 0.457 761 S N -0.915 114.711 115.700 -0.124 0.000 2.433 761 S HA 0.144 4.613 4.470 -0.003 0.000 0.216 761 S C 1.398 176.012 174.600 0.024 0.000 1.031 761 S CA 0.347 58.518 58.200 -0.048 0.000 0.931 761 S CB -0.720 62.444 63.200 -0.060 0.000 0.875 761 S HN 0.217 nan 8.310 nan 0.000 0.553 762 G N 1.496 110.363 108.800 0.112 0.000 2.593 762 G HA2 0.288 4.246 3.960 -0.003 0.000 0.279 762 G HA3 0.288 4.246 3.960 -0.003 0.000 0.279 762 G C -0.103 174.880 174.900 0.138 0.000 1.329 762 G CA 0.053 45.259 45.100 0.176 0.000 1.036 762 G HN 0.599 nan 8.290 nan 0.000 0.555 763 S N -1.073 114.609 115.700 -0.030 0.000 2.571 763 S HA -0.044 4.425 4.470 -0.003 0.000 0.297 763 S C 1.375 175.994 174.600 0.032 0.000 1.234 763 S CA 0.535 58.707 58.200 -0.047 0.000 1.120 763 S CB 0.232 63.356 63.200 -0.126 0.000 0.923 763 S HN 0.677 nan 8.310 nan 0.000 0.504 764 E N 3.430 123.686 120.200 0.093 0.000 2.077 764 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 764 E C 1.780 178.434 176.600 0.090 0.000 0.989 764 E CA 1.519 57.998 56.400 0.132 0.000 0.800 764 E CB -0.154 29.592 29.700 0.076 0.000 0.746 764 E HN 0.944 nan 8.360 nan 0.000 0.452 765 E N -0.450 119.778 120.200 0.047 0.000 2.070 765 E HA -0.277 4.072 4.350 -0.003 0.000 0.197 765 E C 1.989 178.600 176.600 0.019 0.000 1.004 765 E CA 1.515 57.934 56.400 0.031 0.000 0.805 765 E CB -0.346 29.367 29.700 0.022 0.000 0.744 765 E HN 0.445 nan 8.360 nan 0.000 0.451 766 Y N -0.183 120.032 120.300 -0.141 0.000 2.145 766 Y HA -0.286 4.262 4.550 -0.003 0.000 0.286 766 Y C 1.824 177.614 175.900 -0.182 0.000 1.145 766 Y CA 2.012 59.986 58.100 -0.212 0.000 1.148 766 Y CB -0.386 37.848 38.460 -0.377 0.000 0.981 766 Y HN 0.126 nan 8.280 nan 0.000 0.507 767 Y N 0.011 120.284 120.300 -0.044 0.000 2.242 767 Y HA -0.175 4.374 4.550 -0.002 0.000 0.291 767 Y C 2.345 178.181 175.900 -0.107 0.000 1.137 767 Y CA 1.271 59.271 58.100 -0.167 0.000 1.181 767 Y CB -0.737 37.624 38.460 -0.166 0.000 0.989 767 Y HN 0.151 nan 8.280 nan 0.000 0.527 768 L N -0.172 121.104 121.223 0.088 0.000 2.141 768 L HA -0.212 4.127 4.340 -0.003 0.000 0.209 768 L C 2.468 179.353 176.870 0.025 0.000 1.094 768 L CA 1.402 56.282 54.840 0.066 0.000 0.763 768 L CB -0.396 41.697 42.059 0.057 0.000 0.908 768 L HN 0.156 nan 8.230 nan 0.000 0.437 769 K N 0.159 120.532 120.400 -0.045 0.000 2.062 769 K HA -0.143 4.175 4.320 -0.003 0.000 0.205 769 K C 2.187 178.746 176.600 -0.067 0.000 1.051 769 K CA 0.913 57.159 56.287 -0.068 0.000 0.941 769 K CB 0.212 32.639 32.500 -0.121 0.000 0.719 769 K HN 0.058 nan 8.250 nan 0.000 0.440 770 K N 0.873 121.197 120.400 -0.126 0.000 2.057 770 K HA -0.209 4.109 4.320 -0.003 0.000 0.207 770 K C 2.135 178.797 176.600 0.102 0.000 1.049 770 K CA 1.419 57.694 56.287 -0.020 0.000 0.931 770 K CB -0.273 32.258 32.500 0.052 0.000 0.714 770 K HN 0.395 nan 8.250 nan 0.000 0.440 771 Q N 0.544 120.421 119.800 0.129 0.000 2.096 771 Q HA -0.155 4.184 4.340 -0.003 0.000 0.204 771 Q C 1.984 178.062 176.000 0.130 0.000 0.982 771 Q CA 1.771 57.671 55.803 0.161 0.000 0.850 771 Q CB -0.091 28.742 28.738 0.157 0.000 0.901 771 Q HN 0.295 nan 8.270 nan 0.000 0.422 772 A N 0.686 123.557 122.820 0.086 0.000 1.902 772 A HA -0.229 4.090 4.320 -0.003 0.000 0.217 772 A C 1.796 179.415 177.584 0.058 0.000 1.181 772 A CA 1.670 53.746 52.037 0.065 0.000 0.623 772 A CB -0.563 18.463 19.000 0.045 0.000 0.818 772 A HN 0.551 nan 8.150 nan 0.000 0.443 773 E N -0.453 119.777 120.200 0.051 0.000 2.058 773 E HA -0.140 4.209 4.350 -0.003 0.000 0.194 773 E C 2.010 178.647 176.600 0.062 0.000 0.997 773 E CA 1.372 57.797 56.400 0.041 0.000 0.801 773 E CB -0.292 29.430 29.700 0.038 0.000 0.746 773 E HN 0.379 nan 8.360 nan 0.000 0.450 774 V N 0.768 120.752 119.914 0.117 0.000 2.287 774 V HA -0.334 3.784 4.120 -0.003 0.000 0.248 774 V C 2.445 178.638 176.094 0.165 0.000 1.053 774 V CA 1.641 64.043 62.300 0.169 0.000 1.027 774 V CB -0.441 31.494 31.823 0.188 0.000 0.646 774 V HN 0.496 nan 8.190 nan 0.000 0.447 775 C N 0.063 119.473 119.300 0.183 0.000 2.413 775 C HA -0.133 4.325 4.460 -0.003 0.000 0.276 775 C C 3.102 178.231 174.990 0.231 0.000 1.236 775 C CA 0.868 60.039 59.018 0.255 0.000 1.735 775 C CB -1.379 26.498 27.740 0.229 0.000 2.031 775 C HN 0.650 nan 8.230 nan 0.000 0.474 776 A N 0.300 123.178 122.820 0.097 0.000 1.908 776 A HA -0.239 4.079 4.320 -0.003 0.000 0.218 776 A C 2.064 179.696 177.584 0.080 0.000 1.181 776 A CA 2.366 54.438 52.037 0.058 0.000 0.627 776 A CB -0.513 18.490 19.000 0.005 0.000 0.818 776 A HN 0.551 nan 8.150 nan 0.000 0.445 777 K N -0.199 120.198 120.400 -0.004 0.000 2.057 777 K HA -0.035 4.283 4.320 -0.003 0.000 0.206 777 K C 1.661 178.248 176.600 -0.021 0.000 1.050 777 K CA 1.257 57.450 56.287 -0.156 0.000 0.935 777 K CB -0.322 31.846 32.500 -0.553 0.000 0.715 777 K HN 0.367 nan 8.250 nan 0.000 0.439 778 I N 0.216 120.860 120.570 0.125 0.000 2.226 778 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 778 I C 2.047 178.286 176.117 0.204 0.000 1.100 778 I CA 1.439 62.866 61.300 0.213 0.000 1.374 778 I CB -0.933 37.163 38.000 0.160 0.000 1.057 778 I HN 0.097 nan 8.210 nan 0.000 0.413 779 F N 1.289 121.286 119.950 0.078 0.000 2.146 779 F HA -0.251 4.274 4.527 -0.003 0.000 0.298 779 F C 2.414 178.238 175.800 0.040 0.000 1.096 779 F CA 1.812 59.854 58.000 0.070 0.000 1.275 779 F CB -0.326 38.715 39.000 0.069 0.000 1.008 779 F HN 0.133 nan 8.300 nan 0.000 0.480 780 D N 0.593 121.108 120.400 0.192 0.000 2.104 780 D HA -0.203 4.435 4.640 -0.003 0.000 0.194 780 D C 2.113 178.437 176.300 0.040 0.000 0.994 780 D CA 1.634 55.685 54.000 0.085 0.000 0.830 780 D CB -0.224 40.594 40.800 0.030 0.000 0.959 780 D HN 0.263 nan 8.370 nan 0.000 0.452 781 I N -0.233 120.363 120.570 0.043 0.000 2.202 781 I HA -0.277 3.892 4.170 -0.003 0.000 0.242 781 I C 2.492 178.571 176.117 -0.063 0.000 1.091 781 I CA 0.549 61.849 61.300 0.000 0.000 1.368 781 I CB -0.238 37.805 38.000 0.072 0.000 1.058 781 I HN 0.232 nan 8.210 nan 0.000 0.410 782 C N 0.700 119.979 119.300 -0.035 0.000 2.429 782 C HA -0.137 4.321 4.460 -0.003 0.000 0.277 782 C C 2.671 177.610 174.990 -0.086 0.000 1.262 782 C CA 0.629 59.587 59.018 -0.100 0.000 1.733 782 C CB -0.986 26.674 27.740 -0.133 0.000 2.010 782 C HN 0.452 nan 8.230 nan 0.000 0.483 783 L N 0.464 121.662 121.223 -0.042 0.000 2.362 783 L HA -0.098 4.241 4.340 -0.003 0.000 0.219 783 L C 1.552 178.407 176.870 -0.025 0.000 1.134 783 L CA 1.101 55.930 54.840 -0.018 0.000 0.807 783 L CB -0.522 41.557 42.059 0.034 0.000 0.927 783 L HN 0.324 nan 8.230 nan 0.000 0.447 784 D N -0.701 119.677 120.400 -0.036 0.000 2.340 784 D HA -0.009 4.630 4.640 -0.003 0.000 0.220 784 D C 0.478 176.746 176.300 -0.053 0.000 1.039 784 D CA 0.462 54.439 54.000 -0.038 0.000 0.866 784 D CB 0.019 40.797 40.800 -0.036 0.000 0.913 784 D HN 0.078 nan 8.370 nan 0.000 0.523 785 N N 0.827 119.484 118.700 -0.071 0.000 2.524 785 N HA 0.109 4.847 4.740 -0.003 0.000 0.261 785 N C -2.009 173.465 175.510 -0.061 0.000 0.998 785 N CA -1.723 51.284 53.050 -0.073 0.000 0.915 785 N CB 2.292 40.715 38.487 -0.108 0.000 1.187 785 N HN -0.182 nan 8.380 nan 0.000 0.507 786 P HA -0.101 nan 4.420 nan 0.000 0.226 786 P C 0.793 178.067 177.300 -0.044 0.000 1.146 786 P CA 0.660 63.737 63.100 -0.038 0.000 0.773 786 P CB 0.367 32.052 31.700 -0.025 0.000 0.772 787 A N -0.010 122.785 122.820 -0.042 0.000 2.067 787 A HA 0.049 4.368 4.320 -0.003 0.000 0.217 787 A C 1.274 178.800 177.584 -0.097 0.000 1.156 787 A CA 0.383 52.396 52.037 -0.041 0.000 0.683 787 A CB -0.847 18.153 19.000 0.000 0.000 0.808 787 A HN 0.090 nan 8.150 nan 0.000 0.455 788 V N 1.974 121.824 119.914 -0.108 0.000 2.446 788 V HA 0.053 4.172 4.120 -0.003 0.000 0.276 788 V C 0.785 176.758 176.094 -0.201 0.000 1.030 788 V CA 0.116 62.318 62.300 -0.163 0.000 1.033 788 V CB 0.751 32.500 31.823 -0.123 0.000 0.993 788 V HN 0.362 nan 8.190 nan 0.000 0.477 789 K N 3.386 123.559 120.400 -0.377 0.000 2.352 789 K HA 0.490 4.809 4.320 -0.003 0.000 0.194 789 K C 0.408 176.967 176.600 -0.069 0.000 1.038 789 K CA 0.625 56.759 56.287 -0.255 0.000 1.023 789 K CB 0.910 33.201 32.500 -0.349 0.000 0.840 789 K HN 0.718 nan 8.250 nan 0.000 0.519 790 A N 0.755 123.496 122.820 -0.131 0.000 2.605 790 A HA 0.707 5.026 4.320 -0.003 0.000 0.294 790 A C -1.511 176.114 177.584 0.068 0.000 1.062 790 A CA -0.706 51.400 52.037 0.116 0.000 0.682 790 A CB 1.132 20.319 19.000 0.311 0.000 1.278 790 A HN 0.069 nan 8.150 nan 0.000 0.410 791 I N 1.247 121.877 120.570 0.101 0.000 2.468 791 I HA 0.386 4.555 4.170 -0.003 0.000 0.285 791 I C -0.565 175.653 176.117 0.168 0.000 1.039 791 I CA -0.180 61.130 61.300 0.016 0.000 1.074 791 I CB 2.106 39.958 38.000 -0.247 0.000 1.228 791 I HN 0.738 nan 8.210 nan 0.000 0.436 792 Q N 4.644 124.517 119.800 0.123 0.000 2.394 792 Q HA 0.606 4.944 4.340 -0.003 0.000 0.273 792 Q C -1.477 174.603 176.000 0.134 0.000 1.089 792 Q CA -0.795 55.134 55.803 0.211 0.000 0.812 792 Q CB 3.259 32.113 28.738 0.193 0.000 1.353 792 Q HN 0.368 nan 8.270 nan 0.000 0.438 793 F N 0.204 120.278 119.950 0.207 0.000 2.432 793 F HA 0.255 4.780 4.527 -0.003 0.000 0.329 793 F C 0.020 176.020 175.800 0.334 0.000 1.076 793 F CA -0.522 57.642 58.000 0.274 0.000 1.018 793 F CB 0.959 40.142 39.000 0.304 0.000 1.201 793 F HN 0.514 nan 8.300 nan 0.000 0.489 794 W N 4.449 125.909 121.300 0.267 0.000 1.438 794 W HA 0.417 5.075 4.660 -0.003 0.000 0.455 794 W C 0.235 176.927 176.519 0.288 0.000 0.656 794 W CA 0.384 57.834 57.345 0.175 0.000 2.049 794 W CB -0.421 29.148 29.460 0.181 0.000 1.683 794 W HN 0.748 nan 8.180 nan 0.000 0.228 795 G N 1.857 110.805 108.800 0.247 0.000 2.362 795 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.517 795 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.517 795 G C -0.763 174.401 174.900 0.441 0.000 1.256 795 G CA -0.182 45.081 45.100 0.272 0.000 1.027 795 G HN 0.611 nan 8.290 nan 0.000 0.491 796 F N -2.934 117.165 119.950 0.247 0.000 2.885 796 F HA 0.534 5.060 4.527 -0.003 0.000 0.389 796 F C 0.379 176.352 175.800 0.288 0.000 0.904 796 F CA 0.769 58.921 58.000 0.254 0.000 1.047 796 F CB 0.595 39.762 39.000 0.278 0.000 1.113 796 F HN 0.918 nan 8.300 nan 0.000 0.579 797 T N 0.907 115.290 114.554 -0.285 0.000 2.829 797 T HA 0.281 4.629 4.350 -0.003 0.000 0.280 797 T C 0.345 174.971 174.700 -0.124 0.000 0.999 797 T CA -0.328 61.663 62.100 -0.182 0.000 0.983 797 T CB 1.161 69.711 68.868 -0.529 0.000 0.968 797 T HN 0.122 nan 8.240 nan 0.000 0.446 798 D N 2.821 123.181 120.400 -0.066 0.000 2.311 798 D HA -0.081 4.558 4.640 -0.003 0.000 0.212 798 D C 1.708 177.927 176.300 -0.134 0.000 0.972 798 D CA 0.852 54.828 54.000 -0.039 0.000 0.887 798 D CB 0.192 40.982 40.800 -0.017 0.000 0.915 798 D HN 0.667 nan 8.370 nan 0.000 0.497 799 K N -0.336 119.876 120.400 -0.313 0.000 2.147 799 K HA -0.139 4.180 4.320 -0.003 0.000 0.205 799 K C -0.241 175.998 176.600 -0.603 0.000 1.049 799 K CA 0.848 56.814 56.287 -0.535 0.000 0.936 799 K CB 0.152 32.153 32.500 -0.831 0.000 0.722 799 K HN 0.071 nan 8.250 nan 0.000 0.446 800 Y N -0.113 120.153 120.300 -0.057 0.000 2.526 800 Y HA 0.362 4.911 4.550 -0.002 0.000 0.328 800 Y C -0.726 175.209 175.900 0.058 0.000 0.995 800 Y CA -0.825 57.277 58.100 0.002 0.000 1.304 800 Y CB 1.707 40.172 38.460 0.008 0.000 1.096 800 Y HN -0.151 nan 8.280 nan 0.000 0.499 801 S N 2.903 118.750 115.700 0.244 0.000 2.536 801 S HA 0.317 4.785 4.470 -0.003 0.000 0.271 801 S C 0.029 174.857 174.600 0.379 0.000 1.134 801 S CA -0.768 57.628 58.200 0.326 0.000 0.897 801 S CB 0.750 64.117 63.200 0.278 0.000 1.094 801 S HN 0.697 nan 8.310 nan 0.000 0.473 802 W N 4.719 126.161 121.300 0.237 0.000 2.678 802 W HA 0.137 4.795 4.660 -0.002 0.000 0.256 802 W C 0.826 177.497 176.519 0.254 0.000 1.280 802 W CA 0.651 58.130 57.345 0.223 0.000 1.345 802 W CB -1.735 27.871 29.460 0.243 0.000 1.118 802 W HN 0.422 nan 8.180 nan 0.000 0.629 803 V N 3.313 123.076 119.914 -0.252 0.000 2.252 803 V HA -0.275 3.843 4.120 -0.003 0.000 0.249 803 V C -0.022 176.074 176.094 0.003 0.000 1.056 803 V CA 2.813 64.984 62.300 -0.215 0.000 1.022 803 V CB -2.150 29.721 31.823 0.079 0.000 0.641 803 V HN -0.033 nan 8.190 nan 0.000 0.445 804 P HA -0.151 nan 4.420 nan 0.000 0.216 804 P C 1.572 178.892 177.300 0.034 0.000 1.153 804 P CA 2.002 65.142 63.100 0.067 0.000 0.858 804 P CB -0.298 31.440 31.700 0.063 0.000 0.789 805 G N -2.781 106.038 108.800 0.031 0.000 2.623 805 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.214 805 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.214 805 G C 1.145 176.031 174.900 -0.025 0.000 1.138 805 G CA 0.052 45.169 45.100 0.028 0.000 0.794 805 G HN 0.198 nan 8.290 nan 0.000 0.535 806 F N 0.096 119.831 119.950 -0.358 0.000 2.383 806 F HA 0.454 4.980 4.527 -0.002 0.000 0.287 806 F C 0.102 175.459 175.800 -0.739 0.000 1.069 806 F CA -0.776 56.833 58.000 -0.652 0.000 1.402 806 F CB 0.501 38.766 39.000 -1.225 0.000 1.116 806 F HN -0.052 nan 8.300 nan 0.000 0.549 807 F N 2.389 122.202 119.950 -0.230 0.000 2.329 807 F HA 0.305 4.830 4.527 -0.003 0.000 0.362 807 F C 0.198 175.959 175.800 -0.065 0.000 1.113 807 F CA -1.145 56.723 58.000 -0.219 0.000 1.212 807 F CB 0.063 38.928 39.000 -0.225 0.000 1.509 807 F HN -0.320 nan 8.300 nan 0.000 0.546 808 K N 1.777 122.192 120.400 0.025 0.000 2.504 808 K HA 0.293 4.611 4.320 -0.003 0.000 0.278 808 K C 1.193 177.902 176.600 0.182 0.000 1.025 808 K CA 1.205 57.528 56.287 0.060 0.000 1.093 808 K CB -0.002 32.496 32.500 -0.004 0.000 0.873 808 K HN 0.813 nan 8.250 nan 0.000 0.483 809 G N 2.202 111.075 108.800 0.121 0.000 2.199 809 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.254 809 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.254 809 G C -0.462 174.419 174.900 -0.031 0.000 0.982 809 G CA 0.440 45.573 45.100 0.056 0.000 0.632 809 G HN 0.530 nan 8.290 nan 0.000 0.529 810 Y N -0.020 120.280 120.300 -0.001 0.000 2.587 810 Y HA 0.712 5.260 4.550 -0.003 0.000 0.337 810 Y C 0.950 176.852 175.900 0.003 0.000 1.065 810 Y CA 0.240 58.330 58.100 -0.018 0.000 1.126 810 Y CB 2.070 40.521 38.460 -0.015 0.000 1.279 810 Y HN 0.656 nan 8.280 nan 0.000 0.489 811 G N -0.444 108.445 108.800 0.148 0.000 2.393 811 G HA2 0.218 4.177 3.960 -0.003 0.000 0.264 811 G HA3 0.218 4.177 3.960 -0.003 0.000 0.264 811 G C -1.208 173.746 174.900 0.091 0.000 1.221 811 G CA -0.967 44.197 45.100 0.107 0.000 0.912 811 G HN 0.445 nan 8.290 nan 0.000 0.483 812 K N -0.636 119.808 120.400 0.073 0.000 3.213 812 K HA -0.199 4.119 4.320 -0.003 0.000 0.266 812 K C 1.121 177.791 176.600 0.115 0.000 0.911 812 K CA 0.590 56.921 56.287 0.073 0.000 0.684 812 K CB -1.233 31.292 32.500 0.043 0.000 1.402 812 K HN 1.097 nan 8.250 nan 0.000 0.465 813 A N 0.149 123.067 122.820 0.163 0.000 2.345 813 A HA 0.237 4.556 4.320 -0.003 0.000 0.225 813 A C 0.718 178.470 177.584 0.280 0.000 1.243 813 A CA 0.066 52.236 52.037 0.221 0.000 0.875 813 A CB 0.293 19.441 19.000 0.247 0.000 0.929 813 A HN 0.292 nan 8.150 nan 0.000 0.502 814 L N -1.939 119.420 121.223 0.226 0.000 2.585 814 L HA 0.408 4.746 4.340 -0.003 0.000 0.260 814 L C 1.363 178.287 176.870 0.089 0.000 1.085 814 L CA -0.795 54.179 54.840 0.224 0.000 0.913 814 L CB 0.498 42.699 42.059 0.236 0.000 1.638 814 L HN 0.139 nan 8.230 nan 0.000 0.531 815 L N -0.794 120.439 121.223 0.017 0.000 2.131 815 L HA 0.075 4.413 4.340 -0.003 0.000 0.206 815 L C -0.213 176.490 176.870 -0.278 0.000 1.087 815 L CA 1.024 55.775 54.840 -0.148 0.000 0.767 815 L CB 0.048 42.008 42.059 -0.164 0.000 0.917 815 L HN 0.224 nan 8.230 nan 0.000 0.441 816 F N -0.369 119.595 119.950 0.023 0.000 2.538 816 F HA 0.276 4.802 4.527 -0.002 0.000 0.325 816 F C 0.340 176.100 175.800 -0.067 0.000 1.066 816 F CA -1.827 56.156 58.000 -0.029 0.000 0.946 816 F CB 0.893 39.908 39.000 0.024 0.000 1.199 816 F HN -0.075 nan 8.300 nan 0.000 0.473 817 D N -0.028 120.431 120.400 0.098 0.000 2.398 817 D HA 0.124 4.763 4.640 -0.003 0.000 0.264 817 D C 0.649 176.876 176.300 -0.121 0.000 1.263 817 D CA -0.255 53.743 54.000 -0.003 0.000 1.037 817 D CB 0.330 41.133 40.800 0.005 0.000 1.101 817 D HN 0.466 nan 8.370 nan 0.000 0.551 818 E N -1.229 118.883 120.200 -0.147 0.000 2.333 818 E HA -0.099 4.250 4.350 -0.003 0.000 0.198 818 E C 0.629 177.065 176.600 -0.274 0.000 1.007 818 E CA 0.994 57.243 56.400 -0.251 0.000 0.845 818 E CB -0.588 29.013 29.700 -0.164 0.000 0.766 818 E HN 0.488 nan 8.360 nan 0.000 0.507 819 N N -0.740 117.885 118.700 -0.126 0.000 2.230 819 N HA 0.091 4.830 4.740 -0.003 0.000 0.202 819 N C -0.735 174.874 175.510 0.164 0.000 1.119 819 N CA -0.125 52.936 53.050 0.018 0.000 0.851 819 N CB 0.232 38.751 38.487 0.052 0.000 0.990 819 N HN 0.028 nan 8.380 nan 0.000 0.497 820 Y N -1.138 119.194 120.300 0.054 0.000 4.569 820 Y HA -0.266 4.283 4.550 -0.003 0.000 0.237 820 Y C -0.386 175.617 175.900 0.171 0.000 1.090 820 Y CA 0.026 58.158 58.100 0.052 0.000 2.052 820 Y CB -2.396 36.032 38.460 -0.054 0.000 1.621 820 Y HN 0.250 nan 8.280 nan 0.000 0.682 821 N N 2.246 121.108 118.700 0.271 0.000 2.479 821 N HA 0.277 5.016 4.740 -0.003 0.000 0.285 821 N C -2.503 173.103 175.510 0.161 0.000 1.075 821 N CA -1.590 51.590 53.050 0.217 0.000 0.967 821 N CB 1.049 39.606 38.487 0.117 0.000 1.137 821 N HN -0.033 nan 8.380 nan 0.000 0.472 822 P HA 0.048 nan 4.420 nan 0.000 0.266 822 P C -0.434 176.746 177.300 -0.200 0.000 1.195 822 P CA 0.249 62.976 63.100 -0.622 0.000 0.768 822 P CB 1.145 32.203 31.700 -1.070 0.000 0.838 823 K N 3.823 124.090 120.400 -0.223 0.000 2.177 823 K HA 0.323 4.642 4.320 -0.003 0.000 0.238 823 K C -1.613 175.058 176.600 0.118 0.000 1.015 823 K CA -1.934 54.349 56.287 -0.007 0.000 0.922 823 K CB -0.023 32.463 32.500 -0.024 0.000 1.127 823 K HN 0.120 nan 8.250 nan 0.000 0.469 824 P HA -0.244 nan 4.420 nan 0.000 0.216 824 P C 1.198 178.581 177.300 0.138 0.000 1.153 824 P CA 1.312 64.518 63.100 0.177 0.000 0.858 824 P CB -0.120 31.631 31.700 0.085 0.000 0.789 825 C N -2.909 116.431 119.300 0.066 0.000 2.422 825 C HA -0.146 4.313 4.460 -0.003 0.000 0.279 825 C C 2.593 177.541 174.990 -0.069 0.000 1.305 825 C CA 0.121 59.153 59.018 0.023 0.000 1.757 825 C CB -2.389 25.384 27.740 0.054 0.000 1.962 825 C HN 0.194 nan 8.230 nan 0.000 0.499 826 Y N 1.291 121.425 120.300 -0.276 0.000 2.145 826 Y HA -0.166 4.383 4.550 -0.003 0.000 0.286 826 Y C 2.438 178.090 175.900 -0.414 0.000 1.145 826 Y CA 1.981 59.797 58.100 -0.473 0.000 1.148 826 Y CB -0.745 37.240 38.460 -0.792 0.000 0.981 826 Y HN 0.370 nan 8.280 nan 0.000 0.507 827 Y N -0.340 119.942 120.300 -0.030 0.000 2.242 827 Y HA -0.147 4.402 4.550 -0.002 0.000 0.291 827 Y C 2.668 178.474 175.900 -0.157 0.000 1.137 827 Y CA 1.068 59.117 58.100 -0.085 0.000 1.181 827 Y CB -0.889 37.575 38.460 0.007 0.000 0.989 827 Y HN 0.240 nan 8.280 nan 0.000 0.527 828 A N 0.417 123.246 122.820 0.015 0.000 1.908 828 A HA -0.186 4.133 4.320 -0.003 0.000 0.218 828 A C 2.198 179.693 177.584 -0.148 0.000 1.181 828 A CA 1.882 53.895 52.037 -0.040 0.000 0.627 828 A CB -1.038 17.951 19.000 -0.018 0.000 0.818 828 A HN 0.494 nan 8.150 nan 0.000 0.445 829 I N -0.757 119.637 120.570 -0.294 0.000 2.252 829 I HA -0.242 3.926 4.170 -0.003 0.000 0.245 829 I C 2.539 178.413 176.117 -0.405 0.000 1.102 829 I CA 1.780 62.775 61.300 -0.509 0.000 1.385 829 I CB -0.245 37.262 38.000 -0.821 0.000 1.064 829 I HN 0.371 nan 8.210 nan 0.000 0.414 830 K N 1.258 121.403 120.400 -0.425 0.000 2.063 830 K HA -0.226 4.092 4.320 -0.003 0.000 0.208 830 K C 1.933 178.438 176.600 -0.158 0.000 1.048 830 K CA 1.684 57.774 56.287 -0.327 0.000 0.928 830 K CB 0.003 32.261 32.500 -0.402 0.000 0.713 830 K HN 0.341 nan 8.250 nan 0.000 0.442 831 E N -0.024 120.110 120.200 -0.110 0.000 2.077 831 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 831 E C 2.021 178.595 176.600 -0.042 0.000 0.989 831 E CA 1.416 57.786 56.400 -0.049 0.000 0.800 831 E CB -0.002 29.684 29.700 -0.023 0.000 0.746 831 E HN 0.093 nan 8.360 nan 0.000 0.452 832 V N 1.554 121.435 119.914 -0.055 0.000 2.295 832 V HA -0.262 3.856 4.120 -0.003 0.000 0.246 832 V C 2.323 178.424 176.094 0.012 0.000 1.049 832 V CA 1.533 63.827 62.300 -0.010 0.000 1.024 832 V CB -0.446 31.387 31.823 0.016 0.000 0.648 832 V HN 0.247 nan 8.190 nan 0.000 0.447 833 L N -0.442 120.779 121.223 -0.004 0.000 2.017 833 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 833 L C 2.572 179.445 176.870 0.004 0.000 1.073 833 L CA 1.817 56.672 54.840 0.025 0.000 0.745 833 L CB -0.672 41.392 42.059 0.008 0.000 0.894 833 L HN 0.365 nan 8.230 nan 0.000 0.432 834 E N 0.000 120.190 120.200 -0.018 0.000 2.118 834 E HA -0.282 4.067 4.350 -0.003 0.000 0.195 834 E C 2.171 178.768 176.600 -0.005 0.000 0.992 834 E CA 1.257 57.649 56.400 -0.013 0.000 0.804 834 E CB -0.022 29.667 29.700 -0.018 0.000 0.741 834 E HN 0.329 nan 8.360 nan 0.000 0.458 835 K N 0.908 121.306 120.400 -0.003 0.000 2.057 835 K HA -0.151 4.168 4.320 -0.003 0.000 0.206 835 K C 1.929 178.532 176.600 0.005 0.000 1.050 835 K CA 0.999 57.286 56.287 0.001 0.000 0.935 835 K CB 0.229 32.730 32.500 0.001 0.000 0.715 835 K HN -0.136 nan 8.250 nan 0.000 0.439 836 K N 0.826 121.233 120.400 0.012 0.000 2.057 836 K HA -0.107 4.211 4.320 -0.003 0.000 0.207 836 K C 2.089 178.693 176.600 0.007 0.000 1.049 836 K CA 1.242 57.537 56.287 0.014 0.000 0.931 836 K CB -0.297 32.220 32.500 0.028 0.000 0.714 836 K HN 0.303 nan 8.250 nan 0.000 0.440 837 I N 0.823 121.396 120.570 0.006 0.000 2.286 837 I HA -0.256 3.912 4.170 -0.003 0.000 0.248 837 I C 2.479 178.595 176.117 -0.001 0.000 1.115 837 I CA 1.127 62.428 61.300 0.001 0.000 1.392 837 I CB -0.202 37.797 38.000 -0.001 0.000 1.065 837 I HN 0.161 nan 8.210 nan 0.000 0.418 838 E N 1.589 121.789 120.200 -0.001 0.000 2.051 838 E HA -0.236 4.112 4.350 -0.003 0.000 0.192 838 E C 1.920 178.519 176.600 -0.002 0.000 0.991 838 E CA 1.502 57.901 56.400 -0.002 0.000 0.799 838 E CB -0.058 29.641 29.700 -0.002 0.000 0.748 838 E HN 0.412 nan 8.360 nan 0.000 0.449 839 E N -0.179 120.021 120.200 -0.001 0.000 2.401 839 E HA -0.087 4.261 4.350 -0.003 0.000 0.199 839 E C 0.524 177.122 176.600 -0.002 0.000 1.023 839 E CA 0.399 56.798 56.400 -0.001 0.000 0.859 839 E CB 0.106 29.806 29.700 -0.000 0.000 0.780 839 E HN 0.146 nan 8.360 nan 0.000 0.523 840 R N 0.000 120.498 120.500 -0.003 0.000 2.786 840 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 840 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 840 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 840 R HN 0.000 nan 8.270 nan 0.000 0.535