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 3hmo_1_A DATA FIRST_RESID 514 DATA SEQUENCE ANECISVKGR IYSILKQIGS GGSSKVFQVL NEKKQIYAIK YVNLEEADNQ DATA SEQUENCE TLDSYRNEIA YLNKLQQHSD KIIRLYDYEI TDQYIYMVME CGNIDLNSWL DATA SEQUENCE KKKKSIDPWE RKSYWKNMLE AVHTIHQHGI VHSDLKPANF LIVDGMLKLI DATA SEQUENCE DFGIANQMXX XXXXXXXXXX VGTVNYMPPE AIKDMXXXXX XXXXXXXISP DATA SEQUENCE KSDVWSLGCI LYYMTYGKTP FQQIINQISK LHAIIDPNHE IEFPDIPEKD DATA SEQUENCE LQDVLKCCLK RDPKQRISIP ELLAHPYVQI Q 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 514 A HA 0.000 nan 4.320 nan 0.000 0.244 514 A C 0.000 177.576 177.584 -0.013 0.000 1.274 514 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 514 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 515 N N 0.713 119.398 118.700 -0.024 0.000 2.722 515 N HA 0.389 5.127 4.740 -0.004 0.000 0.242 515 N C -1.246 174.233 175.510 -0.052 0.000 1.398 515 N CA 0.001 53.031 53.050 -0.033 0.000 0.755 515 N CB 0.961 39.432 38.487 -0.027 0.000 1.268 515 N HN 0.312 nan 8.380 nan 0.000 0.522 516 E N 0.754 120.911 120.200 -0.072 0.000 2.319 516 E HA 0.535 4.883 4.350 -0.004 0.000 0.268 516 E C -0.808 175.711 176.600 -0.134 0.000 1.050 516 E CA -0.329 56.007 56.400 -0.107 0.000 0.878 516 E CB 0.866 30.487 29.700 -0.131 0.000 1.066 516 E HN 0.442 nan 8.360 nan 0.000 0.406 517 C N 3.017 122.228 119.300 -0.149 0.000 2.779 517 C HA 0.648 5.106 4.460 -0.004 0.000 0.314 517 C C -0.494 174.367 174.990 -0.215 0.000 1.231 517 C CA -0.712 58.215 59.018 -0.151 0.000 1.652 517 C CB 0.696 28.370 27.740 -0.111 0.000 2.198 517 C HN 0.658 nan 8.230 nan 0.000 0.483 518 I N 1.629 122.069 120.570 -0.216 0.000 2.545 518 I HA 0.415 4.583 4.170 -0.004 0.000 0.292 518 I C -0.178 175.819 176.117 -0.200 0.000 1.040 518 I CA 0.064 61.162 61.300 -0.338 0.000 1.068 518 I CB 1.901 39.589 38.000 -0.520 0.000 1.251 518 I HN 0.566 nan 8.210 nan 0.000 0.424 519 S N 4.997 120.549 115.700 -0.246 0.000 2.475 519 S HA 0.757 5.225 4.470 -0.004 0.000 0.298 519 S C -0.891 173.655 174.600 -0.090 0.000 1.119 519 S CA -0.410 57.727 58.200 -0.105 0.000 1.085 519 S CB 1.113 64.269 63.200 -0.073 0.000 1.028 519 S HN 0.350 nan 8.310 nan 0.000 0.489 520 V N 6.293 126.246 119.914 0.063 0.000 2.532 520 V HA 0.474 4.592 4.120 -0.004 0.000 0.294 520 V C -0.895 175.267 176.094 0.113 0.000 1.036 520 V CA -1.070 61.298 62.300 0.114 0.000 0.876 520 V CB 1.532 33.418 31.823 0.105 0.000 1.012 520 V HN 0.981 nan 8.190 nan 0.000 0.432 521 K N 3.474 123.924 120.400 0.084 0.000 3.148 521 K HA -0.245 4.073 4.320 -0.004 0.000 0.267 521 K C 1.191 177.797 176.600 0.011 0.000 0.996 521 K CA 1.082 57.391 56.287 0.036 0.000 0.737 521 K CB -1.841 30.665 32.500 0.011 0.000 1.308 521 K HN 1.833 nan 8.250 nan 0.000 0.470 522 G N -0.550 108.254 108.800 0.007 0.000 2.320 522 G HA2 -0.383 3.575 3.960 -0.004 0.000 0.242 522 G HA3 -0.383 3.575 3.960 -0.004 0.000 0.242 522 G C 0.092 174.951 174.900 -0.068 0.000 1.033 522 G CA 0.430 45.514 45.100 -0.026 0.000 0.620 522 G HN 0.408 nan 8.290 nan 0.000 0.517 523 R N 0.325 120.773 120.500 -0.087 0.000 2.298 523 R HA 0.523 4.860 4.340 -0.004 0.000 0.310 523 R C -0.305 175.796 176.300 -0.331 0.000 1.068 523 R CA -0.489 55.466 56.100 -0.242 0.000 0.957 523 R CB 0.816 30.924 30.300 -0.319 0.000 1.003 523 R HN 0.226 nan 8.270 nan 0.000 0.454 524 I N 3.586 123.940 120.570 -0.360 0.000 2.428 524 I HA 0.142 4.309 4.170 -0.004 0.000 0.289 524 I C -0.428 175.416 176.117 -0.456 0.000 1.019 524 I CA -0.066 61.065 61.300 -0.281 0.000 1.351 524 I CB 0.416 38.311 38.000 -0.176 0.000 1.412 524 I HN 0.375 nan 8.210 nan 0.000 0.513 525 Y N 3.585 123.806 120.300 -0.132 0.000 2.361 525 Y HA 0.449 4.997 4.550 -0.004 0.000 0.337 525 Y C 0.223 176.055 175.900 -0.112 0.000 0.965 525 Y CA -0.992 57.045 58.100 -0.105 0.000 1.091 525 Y CB 1.836 40.228 38.460 -0.113 0.000 1.182 525 Y HN 0.550 nan 8.280 nan 0.000 0.450 526 S N 3.331 119.063 115.700 0.053 0.000 2.513 526 S HA 0.573 5.040 4.470 -0.004 0.000 0.276 526 S C -0.402 174.205 174.600 0.011 0.000 1.254 526 S CA -0.743 57.456 58.200 -0.001 0.000 1.053 526 S CB 0.445 63.639 63.200 -0.009 0.000 0.958 526 S HN 0.575 nan 8.310 nan 0.000 0.491 527 I N 3.905 124.445 120.570 -0.050 0.000 2.452 527 I HA 0.066 4.233 4.170 -0.004 0.000 0.287 527 I C 0.985 177.114 176.117 0.020 0.000 1.079 527 I CA -0.407 60.867 61.300 -0.042 0.000 1.387 527 I CB 0.901 38.794 38.000 -0.178 0.000 1.404 527 I HN 0.679 nan 8.210 nan 0.000 0.522 528 L N 7.880 129.143 121.223 0.066 0.000 2.084 528 L HA 0.090 4.428 4.340 -0.004 0.000 0.202 528 L C 0.555 177.474 176.870 0.082 0.000 1.074 528 L CA 1.606 56.485 54.840 0.065 0.000 0.757 528 L CB -0.090 42.010 42.059 0.069 0.000 0.918 528 L HN 0.717 nan 8.230 nan 0.000 0.444 529 K N -1.822 118.655 120.400 0.128 0.000 2.607 529 K HA 0.279 4.597 4.320 -0.004 0.000 0.287 529 K C -1.203 175.538 176.600 0.236 0.000 0.996 529 K CA -0.755 55.622 56.287 0.150 0.000 0.876 529 K CB 0.812 33.369 32.500 0.094 0.000 1.496 529 K HN -0.077 nan 8.250 nan 0.000 0.415 530 Q N 1.975 121.904 119.800 0.216 0.000 2.279 530 Q HA 0.278 4.616 4.340 -0.004 0.000 0.256 530 Q C 0.277 176.264 176.000 -0.022 0.000 0.937 530 Q CA -0.434 55.404 55.803 0.058 0.000 0.933 530 Q CB 0.725 29.454 28.738 -0.016 0.000 1.189 530 Q HN 0.777 nan 8.270 nan 0.000 0.417 531 I N 0.368 120.894 120.570 -0.073 0.000 4.035 531 I HA 0.537 4.704 4.170 -0.004 0.000 0.321 531 I C 0.588 176.667 176.117 -0.064 0.000 1.289 531 I CA -0.198 61.080 61.300 -0.037 0.000 1.236 531 I CB 0.860 38.859 38.000 -0.003 0.000 1.076 531 I HN 0.496 nan 8.210 nan 0.000 0.418 532 G N 0.708 109.430 108.800 -0.130 0.000 2.660 532 G HA2 0.618 4.575 3.960 -0.004 0.000 0.290 532 G HA3 0.618 4.575 3.960 -0.004 0.000 0.290 532 G C -1.318 173.492 174.900 -0.150 0.000 1.432 532 G CA 0.081 45.115 45.100 -0.110 0.000 0.807 532 G HN 0.384 nan 8.290 nan 0.000 0.485 533 S N -1.528 114.114 115.700 -0.097 0.000 2.611 533 S HA 0.932 5.400 4.470 -0.004 0.000 0.268 533 S C -0.115 174.454 174.600 -0.053 0.000 1.156 533 S CA 0.321 58.471 58.200 -0.084 0.000 0.817 533 S CB 1.495 64.655 63.200 -0.066 0.000 1.122 533 S HN 2.322 nan 8.310 nan 0.000 0.466 534 G N -0.424 108.351 108.800 -0.041 0.000 2.772 534 G HA2 0.612 4.569 3.960 -0.004 0.000 0.284 534 G HA3 0.612 4.569 3.960 -0.004 0.000 0.284 534 G C 0.005 174.896 174.900 -0.015 0.000 1.217 534 G CA -0.200 44.882 45.100 -0.030 0.000 0.831 534 G HN 1.475 nan 8.290 nan 0.000 0.523 535 G N -0.112 108.680 108.800 -0.012 0.000 2.588 535 G HA2 0.442 4.399 3.960 -0.004 0.000 0.297 535 G HA3 0.442 4.399 3.960 -0.004 0.000 0.297 535 G C 0.782 175.679 174.900 -0.004 0.000 0.874 535 G CA 1.261 46.361 45.100 0.001 0.000 1.607 535 G HN 1.526 nan 8.290 nan 0.000 0.486 536 S N 0.082 115.787 115.700 0.009 0.000 3.380 536 S HA -0.192 4.275 4.470 -0.004 0.000 0.300 536 S C 0.937 175.508 174.600 -0.049 0.000 1.255 536 S CA 1.169 59.376 58.200 0.012 0.000 0.963 536 S CB -1.244 61.961 63.200 0.008 0.000 1.106 536 S HN 0.793 nan 8.310 nan 0.000 0.629 537 S N 0.868 116.537 115.700 -0.051 0.000 2.482 537 S HA 0.637 5.105 4.470 -0.004 0.000 0.303 537 S C -0.316 174.267 174.600 -0.027 0.000 1.091 537 S CA -0.851 57.294 58.200 -0.092 0.000 1.057 537 S CB 1.842 64.959 63.200 -0.138 0.000 1.031 537 S HN 0.308 nan 8.310 nan 0.000 0.485 538 K N 1.452 121.868 120.400 0.025 0.000 2.426 538 K HA 0.708 5.026 4.320 -0.004 0.000 0.251 538 K C -1.484 174.975 176.600 -0.236 0.000 0.941 538 K CA -0.861 55.346 56.287 -0.133 0.000 0.808 538 K CB 2.228 34.657 32.500 -0.120 0.000 1.265 538 K HN 0.326 nan 8.250 nan 0.000 0.432 539 V N 3.018 122.678 119.914 -0.422 0.000 2.540 539 V HA 0.514 4.632 4.120 -0.004 0.000 0.302 539 V C -1.134 174.682 176.094 -0.463 0.000 1.035 539 V CA -0.809 61.321 62.300 -0.283 0.000 0.873 539 V CB 0.829 32.575 31.823 -0.127 0.000 0.992 539 V HN 0.563 nan 8.190 nan 0.000 0.428 540 F N 1.533 121.518 119.950 0.058 0.000 2.532 540 F HA 0.519 5.044 4.527 -0.004 0.000 0.321 540 F C 0.411 176.236 175.800 0.041 0.000 1.089 540 F CA -0.701 57.325 58.000 0.043 0.000 0.926 540 F CB 1.832 40.853 39.000 0.035 0.000 1.168 540 F HN 0.364 nan 8.300 nan 0.000 0.459 541 Q N 2.540 122.475 119.800 0.226 0.000 2.288 541 Q HA 0.549 4.886 4.340 -0.004 0.000 0.258 541 Q C -0.719 175.380 176.000 0.165 0.000 0.957 541 Q CA -0.512 55.386 55.803 0.158 0.000 0.919 541 Q CB 1.669 30.472 28.738 0.108 0.000 1.185 541 Q HN 0.599 nan 8.270 nan 0.000 0.408 542 V N 0.684 120.693 119.914 0.157 0.000 3.078 542 V HA 0.688 4.805 4.120 -0.004 0.000 0.311 542 V C -1.021 175.202 176.094 0.214 0.000 1.138 542 V CA -1.123 61.272 62.300 0.160 0.000 1.007 542 V CB 1.903 33.807 31.823 0.134 0.000 1.045 542 V HN 0.609 nan 8.190 nan 0.000 0.432 543 L N 3.126 124.473 121.223 0.206 0.000 2.346 543 L HA 0.606 4.944 4.340 -0.004 0.000 0.276 543 L C -0.094 176.915 176.870 0.231 0.000 1.006 543 L CA -0.667 54.295 54.840 0.203 0.000 0.817 543 L CB 2.039 44.154 42.059 0.094 0.000 1.272 543 L HN 1.007 nan 8.230 nan 0.000 0.421 544 N N 0.861 119.706 118.700 0.242 0.000 2.418 544 N HA 0.087 4.825 4.740 -0.004 0.000 0.283 544 N C 0.544 176.015 175.510 -0.065 0.000 1.267 544 N CA -0.465 52.575 53.050 -0.016 0.000 0.975 544 N CB 0.467 38.942 38.487 -0.021 0.000 1.167 544 N HN 0.499 nan 8.380 nan 0.000 0.581 545 E N -0.185 119.923 120.200 -0.153 0.000 2.114 545 E HA -0.188 4.159 4.350 -0.004 0.000 0.199 545 E C 0.826 177.395 176.600 -0.051 0.000 1.008 545 E CA 1.897 58.234 56.400 -0.105 0.000 0.810 545 E CB -0.181 29.445 29.700 -0.124 0.000 0.739 545 E HN 0.610 nan 8.360 nan 0.000 0.456 546 K N 0.326 120.708 120.400 -0.030 0.000 2.505 546 K HA 0.053 4.371 4.320 -0.004 0.000 0.192 546 K C -0.343 176.259 176.600 0.004 0.000 1.025 546 K CA 0.049 56.330 56.287 -0.010 0.000 1.086 546 K CB 0.401 32.900 32.500 -0.002 0.000 0.840 546 K HN -0.094 nan 8.250 nan 0.000 0.514 547 K N 0.577 120.985 120.400 0.013 0.000 3.129 547 K HA -0.203 4.115 4.320 -0.004 0.000 0.273 547 K C -0.800 175.811 176.600 0.019 0.000 1.123 547 K CA 0.911 57.210 56.287 0.020 0.000 0.800 547 K CB -2.201 30.303 32.500 0.005 0.000 1.238 547 K HN 0.472 nan 8.250 nan 0.000 0.492 548 Q N 0.039 119.866 119.800 0.045 0.000 2.261 548 Q HA 0.470 4.808 4.340 -0.004 0.000 0.252 548 Q C 0.440 176.394 176.000 -0.076 0.000 0.915 548 Q CA -0.446 55.338 55.803 -0.031 0.000 0.915 548 Q CB 1.494 30.229 28.738 -0.005 0.000 1.204 548 Q HN 0.299 nan 8.270 nan 0.000 0.421 549 I N 2.520 122.942 120.570 -0.246 0.000 2.472 549 I HA 0.239 4.407 4.170 -0.004 0.000 0.290 549 I C -1.260 174.561 176.117 -0.492 0.000 1.016 549 I CA -0.194 60.992 61.300 -0.189 0.000 1.348 549 I CB 0.385 38.324 38.000 -0.102 0.000 1.417 549 I HN 0.582 nan 8.210 nan 0.000 0.521 550 Y N 4.620 124.948 120.300 0.047 0.000 2.615 550 Y HA 0.641 5.189 4.550 -0.003 0.000 0.341 550 Y C -0.146 175.779 175.900 0.041 0.000 1.089 550 Y CA -0.971 57.153 58.100 0.040 0.000 1.049 550 Y CB 1.723 40.175 38.460 -0.013 0.000 1.296 550 Y HN 0.495 nan 8.280 nan 0.000 0.470 551 A N 2.268 125.223 122.820 0.223 0.000 2.271 551 A HA 0.730 5.047 4.320 -0.004 0.000 0.317 551 A C -0.997 176.665 177.584 0.129 0.000 1.245 551 A CA -0.507 51.618 52.037 0.148 0.000 0.857 551 A CB -0.010 19.052 19.000 0.102 0.000 1.175 551 A HN 0.666 nan 8.150 nan 0.000 0.512 552 I N 2.652 123.304 120.570 0.138 0.000 2.330 552 I HA 0.237 4.405 4.170 -0.004 0.000 0.289 552 I C 0.310 176.568 176.117 0.234 0.000 1.001 552 I CA -0.372 61.015 61.300 0.146 0.000 1.193 552 I CB 1.561 39.618 38.000 0.094 0.000 1.345 552 I HN 0.690 nan 8.210 nan 0.000 0.461 553 K N 7.289 127.792 120.400 0.172 0.000 2.262 553 K HA 0.197 4.515 4.320 -0.004 0.000 0.282 553 K C -1.212 175.531 176.600 0.238 0.000 1.066 553 K CA -0.407 55.960 56.287 0.133 0.000 0.901 553 K CB 0.767 33.273 32.500 0.010 0.000 1.089 553 K HN 0.447 nan 8.250 nan 0.000 0.476 554 Y N 4.226 124.617 120.300 0.151 0.000 2.330 554 Y HA 0.429 4.977 4.550 -0.004 0.000 0.336 554 Y C -1.338 174.540 175.900 -0.037 0.000 1.036 554 Y CA -0.652 57.501 58.100 0.088 0.000 1.125 554 Y CB 1.153 39.778 38.460 0.274 0.000 1.194 554 Y HN 0.235 nan 8.280 nan 0.000 0.469 555 V N 6.907 126.353 119.914 -0.780 0.000 2.531 555 V HA 0.262 4.380 4.120 -0.004 0.000 0.301 555 V C -0.580 174.979 176.094 -0.892 0.000 1.034 555 V CA -1.247 60.618 62.300 -0.723 0.000 0.865 555 V CB 1.630 33.210 31.823 -0.405 0.000 0.995 555 V HN 0.858 nan 8.190 nan 0.000 0.424 556 N N 4.264 122.543 118.700 -0.703 0.000 2.419 556 N HA 0.338 5.076 4.740 -0.004 0.000 0.264 556 N C 0.218 175.671 175.510 -0.094 0.000 1.031 556 N CA -0.306 52.563 53.050 -0.302 0.000 0.951 556 N CB 1.629 40.069 38.487 -0.079 0.000 1.101 556 N HN 0.703 nan 8.380 nan 0.000 0.488 557 L N 2.884 124.088 121.223 -0.031 0.000 2.607 557 L HA 0.170 4.507 4.340 -0.004 0.000 0.228 557 L C 1.622 178.495 176.870 0.005 0.000 1.123 557 L CA 0.115 54.959 54.840 0.008 0.000 0.890 557 L CB 0.107 42.165 42.059 -0.002 0.000 1.103 557 L HN 0.536 nan 8.230 nan 0.000 0.468 558 E N 0.692 120.903 120.200 0.018 0.000 2.338 558 E HA -0.164 4.184 4.350 -0.004 0.000 0.197 558 E C 1.082 177.687 176.600 0.008 0.000 1.007 558 E CA 0.796 57.208 56.400 0.020 0.000 0.849 558 E CB 0.178 29.903 29.700 0.042 0.000 0.774 558 E HN 0.516 nan 8.360 nan 0.000 0.506 559 E N -0.006 120.197 120.200 0.005 0.000 2.501 559 E HA 0.187 4.535 4.350 -0.004 0.000 0.201 559 E C -0.268 176.318 176.600 -0.024 0.000 1.016 559 E CA -0.360 56.037 56.400 -0.005 0.000 0.920 559 E CB 0.966 30.668 29.700 0.004 0.000 1.023 559 E HN 0.043 nan 8.360 nan 0.000 0.474 560 A N 2.504 125.301 122.820 -0.038 0.000 2.409 560 A HA 0.181 4.498 4.320 -0.004 0.000 0.262 560 A C -0.094 177.427 177.584 -0.105 0.000 1.113 560 A CA -0.649 51.333 52.037 -0.092 0.000 0.790 560 A CB 0.182 19.105 19.000 -0.128 0.000 1.046 560 A HN 0.109 nan 8.150 nan 0.000 0.496 561 D N 1.768 122.096 120.400 -0.119 0.000 2.411 561 D HA 0.089 4.726 4.640 -0.004 0.000 0.251 561 D C 0.688 176.911 176.300 -0.129 0.000 1.201 561 D CA -0.595 53.344 54.000 -0.102 0.000 0.996 561 D CB 0.427 41.177 40.800 -0.083 0.000 1.101 561 D HN 0.318 nan 8.370 nan 0.000 0.504 562 N N -0.474 118.167 118.700 -0.098 0.000 2.166 562 N HA -0.185 4.553 4.740 -0.004 0.000 0.186 562 N C 1.472 176.915 175.510 -0.112 0.000 1.019 562 N CA 0.797 53.790 53.050 -0.095 0.000 0.856 562 N CB -0.239 38.209 38.487 -0.064 0.000 0.993 562 N HN 0.611 nan 8.380 nan 0.000 0.426 563 Q N 0.397 120.132 119.800 -0.109 0.000 2.084 563 Q HA -0.086 4.252 4.340 -0.004 0.000 0.202 563 Q C 1.430 177.327 176.000 -0.172 0.000 0.978 563 Q CA 1.468 57.206 55.803 -0.110 0.000 0.844 563 Q CB 0.055 28.741 28.738 -0.086 0.000 0.898 563 Q HN 0.261 nan 8.270 nan 0.000 0.426 564 T N 1.319 115.724 114.554 -0.248 0.000 2.737 564 T HA -0.108 4.240 4.350 -0.004 0.000 0.265 564 T C 1.836 176.105 174.700 -0.718 0.000 1.038 564 T CA 1.129 62.952 62.100 -0.463 0.000 1.144 564 T CB -0.209 68.377 68.868 -0.470 0.000 0.866 564 T HN 0.227 nan 8.240 nan 0.000 0.434 565 L N 0.976 121.909 121.223 -0.485 0.000 2.042 565 L HA -0.159 4.178 4.340 -0.004 0.000 0.210 565 L C 2.561 179.328 176.870 -0.170 0.000 1.076 565 L CA 1.267 55.910 54.840 -0.329 0.000 0.749 565 L CB -0.637 41.320 42.059 -0.170 0.000 0.893 565 L HN 0.185 nan 8.230 nan 0.000 0.432 566 D N -0.323 119.996 120.400 -0.134 0.000 2.123 566 D HA -0.179 4.458 4.640 -0.004 0.000 0.196 566 D C 2.402 178.688 176.300 -0.024 0.000 0.992 566 D CA 1.863 55.826 54.000 -0.061 0.000 0.833 566 D CB -0.135 40.634 40.800 -0.053 0.000 0.954 566 D HN 0.382 nan 8.370 nan 0.000 0.455 567 S N -0.126 115.544 115.700 -0.049 0.000 2.383 567 S HA -0.188 4.279 4.470 -0.004 0.000 0.227 567 S C 2.123 176.818 174.600 0.159 0.000 1.026 567 S CA 0.650 58.871 58.200 0.035 0.000 0.981 567 S CB -0.612 62.598 63.200 0.017 0.000 0.818 567 S HN 0.152 nan 8.310 nan 0.000 0.472 568 Y N 2.278 122.546 120.300 -0.054 0.000 2.163 568 Y HA 0.124 4.672 4.550 -0.004 0.000 0.288 568 Y C 2.777 178.625 175.900 -0.086 0.000 1.136 568 Y CA 0.777 58.831 58.100 -0.078 0.000 1.147 568 Y CB -0.944 37.464 38.460 -0.086 0.000 0.987 568 Y HN 0.292 nan 8.280 nan 0.000 0.509 569 R N -0.039 120.520 120.500 0.100 0.000 2.092 569 R HA -0.144 4.194 4.340 -0.004 0.000 0.231 569 R C 2.170 178.474 176.300 0.007 0.000 1.119 569 R CA 1.197 57.307 56.100 0.017 0.000 0.970 569 R CB -0.407 29.900 30.300 0.012 0.000 0.864 569 R HN 0.387 nan 8.270 nan 0.000 0.440 570 N N 0.849 119.580 118.700 0.053 0.000 2.084 570 N HA -0.224 4.514 4.740 -0.004 0.000 0.190 570 N C 1.788 177.405 175.510 0.177 0.000 1.030 570 N CA 1.349 54.465 53.050 0.109 0.000 0.849 570 N CB 0.143 38.714 38.487 0.140 0.000 1.012 570 N HN 0.240 nan 8.380 nan 0.000 0.423 571 E N 0.700 120.968 120.200 0.113 0.000 2.072 571 E HA -0.093 4.255 4.350 -0.004 0.000 0.191 571 E C 2.142 178.717 176.600 -0.041 0.000 0.985 571 E CA 0.886 57.325 56.400 0.065 0.000 0.801 571 E CB -0.069 29.608 29.700 -0.039 0.000 0.750 571 E HN 0.382 nan 8.360 nan 0.000 0.452 572 I N 0.747 121.245 120.570 -0.121 0.000 2.208 572 I HA -0.294 3.873 4.170 -0.004 0.000 0.245 572 I C 2.491 178.488 176.117 -0.200 0.000 1.097 572 I CA 1.090 62.232 61.300 -0.263 0.000 1.363 572 I CB -0.389 37.363 38.000 -0.414 0.000 1.051 572 I HN 0.243 nan 8.210 nan 0.000 0.413 573 A N 0.101 122.852 122.820 -0.115 0.000 1.877 573 A HA -0.246 4.071 4.320 -0.004 0.000 0.216 573 A C 2.185 179.715 177.584 -0.090 0.000 1.186 573 A CA 1.580 53.550 52.037 -0.112 0.000 0.620 573 A CB -1.068 17.840 19.000 -0.152 0.000 0.822 573 A HN 0.408 nan 8.150 nan 0.000 0.443 574 Y N -1.112 119.217 120.300 0.049 0.000 2.200 574 Y HA -0.143 4.405 4.550 -0.004 0.000 0.290 574 Y C 2.293 178.355 175.900 0.271 0.000 1.137 574 Y CA 1.239 59.434 58.100 0.157 0.000 1.163 574 Y CB -0.234 38.383 38.460 0.262 0.000 0.988 574 Y HN 0.344 nan 8.280 nan 0.000 0.518 575 L N 0.769 122.148 121.223 0.260 0.000 2.042 575 L HA -0.275 4.063 4.340 -0.004 0.000 0.210 575 L C 1.857 178.760 176.870 0.055 0.000 1.076 575 L CA 1.974 56.825 54.840 0.017 0.000 0.749 575 L CB -1.087 40.787 42.059 -0.308 0.000 0.893 575 L HN 0.179 nan 8.230 nan 0.000 0.432 576 N N -0.444 118.264 118.700 0.014 0.000 2.188 576 N HA -0.227 4.511 4.740 -0.004 0.000 0.184 576 N C 1.921 177.462 175.510 0.051 0.000 1.018 576 N CA 1.618 54.687 53.050 0.032 0.000 0.858 576 N CB -0.152 38.367 38.487 0.053 0.000 0.989 576 N HN 0.448 nan 8.380 nan 0.000 0.426 577 K N -0.402 120.030 120.400 0.053 0.000 2.044 577 K HA -0.018 4.299 4.320 -0.004 0.000 0.204 577 K C 1.363 178.030 176.600 0.111 0.000 1.049 577 K CA 0.737 57.053 56.287 0.049 0.000 0.945 577 K CB -0.065 32.424 32.500 -0.018 0.000 0.724 577 K HN 0.076 nan 8.250 nan 0.000 0.440 578 L N 2.227 123.529 121.223 0.132 0.000 2.376 578 L HA -0.101 4.237 4.340 -0.004 0.000 0.219 578 L C 2.359 179.345 176.870 0.195 0.000 1.133 578 L CA 1.345 56.263 54.840 0.129 0.000 0.816 578 L CB -0.670 41.411 42.059 0.037 0.000 0.933 578 L HN 0.351 nan 8.230 nan 0.000 0.449 579 Q N -1.135 118.749 119.800 0.140 0.000 2.291 579 Q HA -0.215 4.123 4.340 -0.004 0.000 0.205 579 Q C 1.693 177.709 176.000 0.026 0.000 0.970 579 Q CA 1.159 57.009 55.803 0.078 0.000 0.876 579 Q CB -0.397 28.353 28.738 0.021 0.000 0.935 579 Q HN 0.505 nan 8.270 nan 0.000 0.455 580 Q N -0.158 119.629 119.800 -0.020 0.000 2.369 580 Q HA -0.094 4.243 4.340 -0.004 0.000 0.206 580 Q C 0.855 176.725 176.000 -0.215 0.000 0.963 580 Q CA 1.214 56.932 55.803 -0.141 0.000 0.894 580 Q CB 0.141 28.737 28.738 -0.237 0.000 0.965 580 Q HN 0.674 nan 8.270 nan 0.000 0.475 581 H N -1.509 117.569 119.070 0.014 0.000 2.582 581 H HA 0.259 4.813 4.556 -0.004 0.000 0.269 581 H C -0.070 175.280 175.328 0.036 0.000 0.962 581 H CA 0.271 56.341 56.048 0.037 0.000 1.230 581 H CB 0.991 30.794 29.762 0.068 0.000 1.445 581 H HN -0.077 nan 8.280 nan 0.000 0.528 582 S N 0.222 115.998 115.700 0.127 0.000 2.543 582 S HA 0.077 4.545 4.470 -0.004 0.000 0.273 582 S C -0.650 173.985 174.600 0.059 0.000 1.152 582 S CA -0.825 57.426 58.200 0.085 0.000 0.910 582 S CB 1.022 64.274 63.200 0.086 0.000 1.105 582 S HN 0.393 nan 8.310 nan 0.000 0.465 583 D N 2.778 123.203 120.400 0.041 0.000 2.336 583 D HA 0.079 4.716 4.640 -0.004 0.000 0.229 583 D C 0.572 176.891 176.300 0.030 0.000 1.061 583 D CA 0.061 54.078 54.000 0.029 0.000 0.875 583 D CB 0.172 40.987 40.800 0.025 0.000 0.904 583 D HN 0.271 nan 8.370 nan 0.000 0.525 584 K N 0.363 120.788 120.400 0.041 0.000 2.410 584 K HA 0.286 4.603 4.320 -0.004 0.000 0.200 584 K C 0.331 176.977 176.600 0.076 0.000 1.023 584 K CA -0.298 56.018 56.287 0.049 0.000 1.149 584 K CB 0.819 33.345 32.500 0.042 0.000 0.859 584 K HN 0.320 nan 8.250 nan 0.000 0.514 585 I N 1.304 121.919 120.570 0.075 0.000 2.404 585 I HA 0.174 4.341 4.170 -0.004 0.000 0.293 585 I C 0.136 176.271 176.117 0.031 0.000 0.992 585 I CA -1.352 60.007 61.300 0.099 0.000 1.149 585 I CB 1.417 39.523 38.000 0.176 0.000 1.315 585 I HN -0.123 nan 8.210 nan 0.000 0.446 586 I N 6.818 127.383 120.570 -0.008 0.000 2.919 586 I HA -0.093 4.075 4.170 -0.004 0.000 0.303 586 I C 0.726 176.788 176.117 -0.092 0.000 1.221 586 I CA 0.684 61.953 61.300 -0.052 0.000 1.444 586 I CB 0.022 37.974 38.000 -0.079 0.000 1.331 586 I HN 0.484 nan 8.210 nan 0.000 0.572 587 R N 6.430 126.845 120.500 -0.142 0.000 2.316 587 R HA 0.239 4.577 4.340 -0.004 0.000 0.314 587 R C -0.964 175.123 176.300 -0.355 0.000 1.069 587 R CA -0.756 55.158 56.100 -0.309 0.000 0.959 587 R CB 0.496 30.477 30.300 -0.531 0.000 0.987 587 R HN 0.469 nan 8.270 nan 0.000 0.446 588 L N 5.067 126.129 121.223 -0.268 0.000 2.264 588 L HA 0.182 4.520 4.340 -0.004 0.000 0.287 588 L C -0.197 176.593 176.870 -0.134 0.000 1.039 588 L CA 0.049 54.805 54.840 -0.140 0.000 0.829 588 L CB 0.703 42.728 42.059 -0.056 0.000 1.211 588 L HN 0.581 nan 8.230 nan 0.000 0.427 589 Y N 1.701 122.055 120.300 0.090 0.000 2.286 589 Y HA 0.181 4.728 4.550 -0.004 0.000 0.293 589 Y C 0.832 176.767 175.900 0.058 0.000 1.124 589 Y CA 0.387 58.532 58.100 0.074 0.000 1.178 589 Y CB 0.290 38.783 38.460 0.055 0.000 1.010 589 Y HN 0.582 nan 8.280 nan 0.000 0.536 590 D N -2.771 117.762 120.400 0.221 0.000 2.694 590 D HA 0.239 4.876 4.640 -0.004 0.000 0.260 590 D C -1.818 174.623 176.300 0.236 0.000 1.250 590 D CA -0.650 53.435 54.000 0.142 0.000 0.763 590 D CB 1.297 42.141 40.800 0.072 0.000 1.311 590 D HN -0.073 nan 8.370 nan 0.000 0.420 591 Y N -1.071 119.267 120.300 0.064 0.000 2.558 591 Y HA 0.652 5.199 4.550 -0.004 0.000 0.333 591 Y C -1.319 174.648 175.900 0.111 0.000 1.125 591 Y CA -0.994 57.157 58.100 0.086 0.000 1.039 591 Y CB 1.350 39.844 38.460 0.057 0.000 1.331 591 Y HN 0.178 nan 8.280 nan 0.000 0.456 592 E N 3.429 123.811 120.200 0.303 0.000 2.176 592 E HA 0.629 4.976 4.350 -0.004 0.000 0.267 592 E C -1.870 174.903 176.600 0.288 0.000 0.893 592 E CA -1.005 55.553 56.400 0.263 0.000 0.761 592 E CB 1.888 31.815 29.700 0.378 0.000 1.133 592 E HN 0.794 nan 8.360 nan 0.000 0.409 593 I N 4.646 125.308 120.570 0.154 0.000 2.468 593 I HA 0.379 4.547 4.170 -0.004 0.000 0.285 593 I C -0.689 175.366 176.117 -0.104 0.000 1.039 593 I CA -0.130 61.200 61.300 0.049 0.000 1.074 593 I CB 1.457 39.549 38.000 0.153 0.000 1.228 593 I HN 0.693 nan 8.210 nan 0.000 0.436 594 T N 1.236 115.596 114.554 -0.324 0.000 2.807 594 T HA 0.397 4.745 4.350 -0.004 0.000 0.277 594 T C 0.535 175.089 174.700 -0.244 0.000 1.006 594 T CA -0.525 61.379 62.100 -0.326 0.000 1.006 594 T CB 1.411 69.961 68.868 -0.531 0.000 1.274 594 T HN 0.458 nan 8.240 nan 0.000 0.569 595 D N -0.127 120.172 120.400 -0.169 0.000 2.310 595 D HA 0.007 4.645 4.640 -0.004 0.000 0.212 595 D C 1.752 177.999 176.300 -0.089 0.000 0.965 595 D CA 1.111 55.051 54.000 -0.100 0.000 0.879 595 D CB 0.078 40.842 40.800 -0.060 0.000 0.921 595 D HN 0.457 nan 8.370 nan 0.000 0.510 596 Q N -1.141 118.582 119.800 -0.129 0.000 2.394 596 Q HA 0.120 4.458 4.340 -0.004 0.000 0.218 596 Q C -0.247 175.783 176.000 0.051 0.000 0.907 596 Q CA 0.399 56.199 55.803 -0.006 0.000 0.919 596 Q CB 0.439 29.243 28.738 0.110 0.000 1.051 596 Q HN 0.420 nan 8.270 nan 0.000 0.538 597 Y N -2.617 117.666 120.300 -0.028 0.000 2.597 597 Y HA 0.699 5.246 4.550 -0.004 0.000 0.340 597 Y C -1.164 174.642 175.900 -0.158 0.000 1.097 597 Y CA -1.964 56.056 58.100 -0.134 0.000 1.037 597 Y CB 0.982 39.395 38.460 -0.080 0.000 1.305 597 Y HN -0.211 nan 8.280 nan 0.000 0.463 598 I N 2.767 123.307 120.570 -0.051 0.000 2.465 598 I HA 0.378 4.546 4.170 -0.004 0.000 0.291 598 I C -1.527 174.562 176.117 -0.047 0.000 1.014 598 I CA -0.961 60.336 61.300 -0.005 0.000 1.093 598 I CB 1.684 39.647 38.000 -0.061 0.000 1.267 598 I HN 0.560 nan 8.210 nan 0.000 0.431 599 Y N 5.713 126.206 120.300 0.322 0.000 2.341 599 Y HA 0.583 5.131 4.550 -0.004 0.000 0.338 599 Y C -0.159 175.844 175.900 0.171 0.000 0.965 599 Y CA -0.769 57.474 58.100 0.238 0.000 1.108 599 Y CB 1.966 40.555 38.460 0.216 0.000 1.180 599 Y HN 0.392 nan 8.280 nan 0.000 0.458 600 M N 3.921 123.680 119.600 0.265 0.000 2.190 600 M HA 0.440 4.918 4.480 -0.004 0.000 0.312 600 M C -1.238 175.128 176.300 0.110 0.000 0.990 600 M CA -0.821 54.580 55.300 0.168 0.000 0.927 600 M CB 1.552 34.185 32.600 0.054 0.000 1.571 600 M HN 0.260 nan 8.290 nan 0.000 0.427 601 V N 5.401 125.363 119.914 0.079 0.000 2.368 601 V HA 0.421 4.538 4.120 -0.004 0.000 0.266 601 V C 0.028 176.233 176.094 0.184 0.000 1.045 601 V CA 0.010 62.310 62.300 0.001 0.000 0.899 601 V CB 0.393 32.099 31.823 -0.194 0.000 1.006 601 V HN 0.884 nan 8.190 nan 0.000 0.470 602 M N 3.473 123.213 119.600 0.233 0.000 2.716 602 M HA 0.513 4.990 4.480 -0.004 0.000 0.307 602 M C 0.061 176.621 176.300 0.435 0.000 1.223 602 M CA -0.732 54.717 55.300 0.248 0.000 0.871 602 M CB 2.221 34.871 32.600 0.084 0.000 1.739 602 M HN 0.741 nan 8.290 nan 0.000 0.475 603 E N 0.301 120.722 120.200 0.367 0.000 2.398 603 E HA 0.181 4.529 4.350 -0.004 0.000 0.263 603 E C -1.188 175.510 176.600 0.163 0.000 1.046 603 E CA -0.570 56.058 56.400 0.380 0.000 0.908 603 E CB 1.145 31.002 29.700 0.263 0.000 0.963 603 E HN 0.602 nan 8.360 nan 0.000 0.431 604 C N 3.445 122.795 119.300 0.085 0.000 2.388 604 C HA 0.729 5.187 4.460 -0.004 0.000 0.362 604 C C 0.622 175.624 174.990 0.020 0.000 1.266 604 C CA 0.283 59.326 59.018 0.041 0.000 2.028 604 C CB -0.186 27.558 27.740 0.006 0.000 2.440 604 C HN 0.825 nan 8.230 nan 0.000 0.547 605 G N 3.891 112.701 108.800 0.017 0.000 2.735 605 G HA2 0.287 4.245 3.960 -0.004 0.000 0.301 605 G HA3 0.287 4.245 3.960 -0.004 0.000 0.301 605 G C 0.392 175.296 174.900 0.007 0.000 1.279 605 G CA -0.252 44.850 45.100 0.003 0.000 1.019 605 G HN 0.726 nan 8.290 nan 0.000 0.497 606 N N -1.018 117.682 118.700 -0.000 0.000 2.148 606 N HA 0.106 4.843 4.740 -0.004 0.000 0.186 606 N C 0.429 175.958 175.510 0.032 0.000 1.031 606 N CA 0.887 53.947 53.050 0.017 0.000 0.848 606 N CB 0.446 38.941 38.487 0.013 0.000 1.005 606 N HN 0.462 nan 8.380 nan 0.000 0.427 607 I N 0.362 120.945 120.570 0.021 0.000 2.793 607 I HA 0.000 4.168 4.170 -0.004 0.000 0.295 607 I C -1.590 174.544 176.117 0.029 0.000 1.610 607 I CA -0.791 60.540 61.300 0.052 0.000 0.986 607 I CB 2.025 40.094 38.000 0.117 0.000 1.402 607 I HN -0.004 nan 8.210 nan 0.000 0.500 608 D N 5.633 126.066 120.400 0.054 0.000 2.358 608 D HA 0.047 4.685 4.640 -0.004 0.000 0.244 608 D C 0.806 177.163 176.300 0.095 0.000 1.163 608 D CA -0.544 53.486 54.000 0.050 0.000 0.945 608 D CB 1.837 42.668 40.800 0.052 0.000 1.152 608 D HN 0.545 nan 8.370 nan 0.000 0.451 609 L N 1.535 122.809 121.223 0.084 0.000 2.083 609 L HA -0.174 4.164 4.340 -0.004 0.000 0.209 609 L C 1.949 178.974 176.870 0.259 0.000 1.083 609 L CA 1.741 56.657 54.840 0.126 0.000 0.752 609 L CB -1.268 40.832 42.059 0.067 0.000 0.899 609 L HN 0.533 nan 8.230 nan 0.000 0.433 610 N N -1.022 117.807 118.700 0.215 0.000 2.058 610 N HA -0.190 4.548 4.740 -0.004 0.000 0.191 610 N C 1.886 177.530 175.510 0.223 0.000 1.037 610 N CA 1.848 55.041 53.050 0.238 0.000 0.848 610 N CB -0.245 38.352 38.487 0.183 0.000 1.021 610 N HN 0.364 nan 8.380 nan 0.000 0.422 611 S N -0.880 114.933 115.700 0.188 0.000 2.383 611 S HA -0.142 4.326 4.470 -0.004 0.000 0.229 611 S C 1.495 176.211 174.600 0.193 0.000 1.030 611 S CA 1.133 59.431 58.200 0.163 0.000 1.002 611 S CB -0.539 62.743 63.200 0.136 0.000 0.829 611 S HN 0.596 nan 8.310 nan 0.000 0.467 612 W N 2.111 123.441 121.300 0.050 0.000 2.381 612 W HA 0.029 4.688 4.660 -0.003 0.000 0.301 612 W C 1.668 178.211 176.519 0.040 0.000 1.205 612 W CA 0.844 58.217 57.345 0.047 0.000 1.285 612 W CB -0.432 29.057 29.460 0.048 0.000 1.133 612 W HN 0.167 nan 8.180 nan 0.000 0.521 613 L N 0.755 122.068 121.223 0.151 0.000 2.083 613 L HA -0.221 4.117 4.340 -0.004 0.000 0.209 613 L C 2.496 179.298 176.870 -0.113 0.000 1.083 613 L CA 1.511 56.285 54.840 -0.110 0.000 0.752 613 L CB -0.733 41.299 42.059 -0.045 0.000 0.899 613 L HN -0.070 nan 8.230 nan 0.000 0.433 614 K N 0.588 121.008 120.400 0.034 0.000 2.211 614 K HA -0.155 4.162 4.320 -0.004 0.000 0.203 614 K C 1.281 177.867 176.600 -0.023 0.000 1.050 614 K CA 1.105 57.428 56.287 0.060 0.000 0.945 614 K CB 0.042 32.602 32.500 0.099 0.000 0.732 614 K HN 0.366 nan 8.250 nan 0.000 0.451 615 K N 0.561 120.905 120.400 -0.094 0.000 2.699 615 K HA 0.182 4.500 4.320 -0.004 0.000 0.210 615 K C -0.454 176.010 176.600 -0.227 0.000 1.076 615 K CA -0.350 55.868 56.287 -0.115 0.000 1.109 615 K CB 0.520 32.981 32.500 -0.064 0.000 0.862 615 K HN -0.262 nan 8.250 nan 0.000 0.470 616 K N 2.227 122.441 120.400 -0.311 0.000 2.535 616 K HA 0.144 4.462 4.320 -0.004 0.000 0.253 616 K C 0.670 177.114 176.600 -0.261 0.000 0.953 616 K CA -0.548 55.491 56.287 -0.414 0.000 0.863 616 K CB 1.174 33.171 32.500 -0.839 0.000 1.111 616 K HN -0.017 nan 8.250 nan 0.000 0.431 617 K N 0.800 121.094 120.400 -0.175 0.000 2.097 617 K HA -0.021 4.297 4.320 -0.004 0.000 0.206 617 K C 0.039 176.573 176.600 -0.110 0.000 1.049 617 K CA 0.919 57.140 56.287 -0.110 0.000 0.933 617 K CB -0.533 31.919 32.500 -0.081 0.000 0.717 617 K HN 0.522 nan 8.250 nan 0.000 0.442 618 S N -0.641 114.978 115.700 -0.134 0.000 2.552 618 S HA 0.598 5.066 4.470 -0.004 0.000 0.272 618 S C -0.957 173.570 174.600 -0.121 0.000 1.150 618 S CA -1.200 56.931 58.200 -0.115 0.000 0.849 618 S CB 0.933 64.092 63.200 -0.069 0.000 1.113 618 S HN -0.011 nan 8.310 nan 0.000 0.458 619 I N 2.139 122.655 120.570 -0.090 0.000 2.392 619 I HA 0.379 4.546 4.170 -0.004 0.000 0.295 619 I C 0.149 176.278 176.117 0.021 0.000 0.985 619 I CA -0.105 61.189 61.300 -0.010 0.000 1.221 619 I CB 1.231 39.265 38.000 0.057 0.000 1.366 619 I HN 0.839 nan 8.210 nan 0.000 0.467 620 D N 7.665 128.105 120.400 0.066 0.000 2.487 620 D HA 0.050 4.687 4.640 -0.004 0.000 0.243 620 D C -1.698 174.640 176.300 0.064 0.000 1.154 620 D CA -1.033 53.010 54.000 0.072 0.000 0.876 620 D CB 1.053 41.922 40.800 0.115 0.000 1.161 620 D HN 0.239 nan 8.370 nan 0.000 0.478 621 P HA -0.102 nan 4.420 nan 0.000 0.217 621 P C 0.822 178.175 177.300 0.089 0.000 1.148 621 P CA 0.882 64.021 63.100 0.065 0.000 0.828 621 P CB 0.018 31.759 31.700 0.069 0.000 0.783 622 W N 0.598 121.860 121.300 -0.063 0.000 2.443 622 W HA -0.014 4.644 4.660 -0.004 0.000 0.296 622 W C 2.312 178.745 176.519 -0.144 0.000 1.202 622 W CA 1.172 58.463 57.345 -0.089 0.000 1.312 622 W CB -0.430 28.985 29.460 -0.075 0.000 1.120 622 W HN -0.080 nan 8.180 nan 0.000 0.536 623 E N 0.167 120.307 120.200 -0.099 0.000 2.077 623 E HA -0.298 4.049 4.350 -0.004 0.000 0.193 623 E C 2.312 178.526 176.600 -0.643 0.000 0.989 623 E CA 1.514 57.621 56.400 -0.488 0.000 0.800 623 E CB -0.253 29.262 29.700 -0.310 0.000 0.746 623 E HN 0.206 nan 8.360 nan 0.000 0.452 624 R N 0.893 121.230 120.500 -0.272 0.000 2.081 624 R HA -0.172 4.165 4.340 -0.004 0.000 0.235 624 R C 2.365 178.645 176.300 -0.033 0.000 1.131 624 R CA 1.832 57.874 56.100 -0.097 0.000 0.960 624 R CB -0.072 30.228 30.300 0.000 0.000 0.856 624 R HN -0.041 nan 8.270 nan 0.000 0.436 625 K N -0.454 119.865 120.400 -0.135 0.000 2.057 625 K HA -0.089 4.228 4.320 -0.004 0.000 0.206 625 K C 2.128 178.595 176.600 -0.221 0.000 1.050 625 K CA 1.556 57.724 56.287 -0.197 0.000 0.935 625 K CB -0.133 32.109 32.500 -0.430 0.000 0.715 625 K HN 0.097 nan 8.250 nan 0.000 0.439 626 S N -0.444 114.983 115.700 -0.456 0.000 2.383 626 S HA -0.120 4.347 4.470 -0.004 0.000 0.227 626 S C 1.816 176.344 174.600 -0.120 0.000 1.026 626 S CA 0.834 58.771 58.200 -0.439 0.000 0.981 626 S CB -0.270 62.445 63.200 -0.808 0.000 0.818 626 S HN 0.345 nan 8.310 nan 0.000 0.472 627 Y N 0.684 120.861 120.300 -0.205 0.000 2.200 627 Y HA -0.072 4.476 4.550 -0.003 0.000 0.290 627 Y C 2.191 178.037 175.900 -0.090 0.000 1.137 627 Y CA 0.110 58.109 58.100 -0.168 0.000 1.163 627 Y CB -1.387 36.975 38.460 -0.164 0.000 0.988 627 Y HN 0.499 nan 8.280 nan 0.000 0.518 628 W N 1.605 122.896 121.300 -0.014 0.000 2.318 628 W HA -0.301 4.357 4.660 -0.003 0.000 0.313 628 W C 1.837 178.320 176.519 -0.060 0.000 1.221 628 W CA 2.111 59.439 57.345 -0.029 0.000 1.266 628 W CB -0.107 29.410 29.460 0.094 0.000 1.150 628 W HN 0.118 nan 8.180 nan 0.000 0.496 629 K N 0.207 120.552 120.400 -0.091 0.000 2.032 629 K HA -0.221 4.096 4.320 -0.004 0.000 0.209 629 K C 1.696 178.170 176.600 -0.210 0.000 1.048 629 K CA 2.146 58.312 56.287 -0.201 0.000 0.927 629 K CB -0.648 31.774 32.500 -0.130 0.000 0.712 629 K HN 0.328 nan 8.250 nan 0.000 0.441 630 N N 0.531 119.143 118.700 -0.145 0.000 2.069 630 N HA -0.187 4.551 4.740 -0.004 0.000 0.191 630 N C 1.947 177.366 175.510 -0.151 0.000 1.031 630 N CA 1.459 54.439 53.050 -0.116 0.000 0.852 630 N CB -0.134 38.299 38.487 -0.090 0.000 1.018 630 N HN 0.133 nan 8.380 nan 0.000 0.423 631 M N 0.692 120.123 119.600 -0.282 0.000 2.117 631 M HA -0.148 4.330 4.480 -0.004 0.000 0.262 631 M C 2.070 178.194 176.300 -0.293 0.000 1.065 631 M CA 1.394 56.481 55.300 -0.356 0.000 1.114 631 M CB -0.360 31.875 32.600 -0.608 0.000 1.361 631 M HN 0.183 nan 8.290 nan 0.000 0.408 632 L N -0.366 120.561 121.223 -0.494 0.000 2.083 632 L HA -0.222 4.115 4.340 -0.004 0.000 0.209 632 L C 2.486 179.231 176.870 -0.207 0.000 1.083 632 L CA 1.380 55.950 54.840 -0.451 0.000 0.752 632 L CB -0.659 41.033 42.059 -0.613 0.000 0.899 632 L HN 0.402 nan 8.230 nan 0.000 0.433 633 E N 0.330 120.443 120.200 -0.145 0.000 2.047 633 E HA -0.228 4.119 4.350 -0.004 0.000 0.191 633 E C 2.237 178.843 176.600 0.011 0.000 0.987 633 E CA 1.175 57.558 56.400 -0.028 0.000 0.799 633 E CB 0.005 29.691 29.700 -0.025 0.000 0.752 633 E HN 0.435 nan 8.360 nan 0.000 0.449 634 A N 0.470 123.296 122.820 0.011 0.000 1.902 634 A HA -0.126 4.192 4.320 -0.004 0.000 0.217 634 A C 2.379 179.945 177.584 -0.029 0.000 1.181 634 A CA 1.457 53.519 52.037 0.041 0.000 0.623 634 A CB -0.577 18.505 19.000 0.136 0.000 0.818 634 A HN 0.236 nan 8.150 nan 0.000 0.443 635 V N -0.557 119.317 119.914 -0.068 0.000 2.453 635 V HA -0.240 3.878 4.120 -0.004 0.000 0.247 635 V C 2.401 178.252 176.094 -0.405 0.000 1.048 635 V CA 1.959 64.117 62.300 -0.236 0.000 1.049 635 V CB -1.018 30.669 31.823 -0.226 0.000 0.672 635 V HN 0.796 nan 8.190 nan 0.000 0.457 636 H N 0.337 119.214 119.070 -0.321 0.000 2.352 636 H HA -0.192 4.362 4.556 -0.004 0.000 0.299 636 H C 2.357 177.613 175.328 -0.120 0.000 1.097 636 H CA 1.990 57.914 56.048 -0.206 0.000 1.311 636 H CB 0.160 29.851 29.762 -0.119 0.000 1.377 636 H HN 0.424 nan 8.280 nan 0.000 0.504 637 T N 2.034 116.501 114.554 -0.146 0.000 2.708 637 T HA -0.153 4.195 4.350 -0.004 0.000 0.266 637 T C 2.186 176.829 174.700 -0.096 0.000 1.037 637 T CA 1.721 63.741 62.100 -0.132 0.000 1.146 637 T CB -0.357 68.496 68.868 -0.025 0.000 0.865 637 T HN 0.579 nan 8.240 nan 0.000 0.435 638 I N -0.485 119.967 120.570 -0.197 0.000 2.286 638 I HA -0.182 3.986 4.170 -0.004 0.000 0.248 638 I C 2.327 178.399 176.117 -0.075 0.000 1.115 638 I CA 1.687 62.820 61.300 -0.279 0.000 1.392 638 I CB -0.819 36.872 38.000 -0.515 0.000 1.065 638 I HN 0.347 nan 8.210 nan 0.000 0.418 639 H N 0.988 119.966 119.070 -0.153 0.000 2.352 639 H HA -0.155 4.399 4.556 -0.004 0.000 0.299 639 H C 2.167 177.390 175.328 -0.176 0.000 1.097 639 H CA 1.522 57.496 56.048 -0.123 0.000 1.311 639 H CB -0.050 29.685 29.762 -0.046 0.000 1.377 639 H HN 0.534 nan 8.280 nan 0.000 0.504 640 Q N 0.092 119.802 119.800 -0.150 0.000 2.364 640 Q HA -0.130 4.207 4.340 -0.004 0.000 0.209 640 Q C 0.483 176.165 176.000 -0.529 0.000 0.977 640 Q CA 1.045 56.627 55.803 -0.368 0.000 0.885 640 Q CB 0.177 28.586 28.738 -0.549 0.000 0.941 640 Q HN 0.678 nan 8.270 nan 0.000 0.464 641 H N -1.952 117.027 119.070 -0.151 0.000 2.469 641 H HA 0.283 4.837 4.556 -0.004 0.000 0.286 641 H C 0.726 175.996 175.328 -0.096 0.000 1.106 641 H CA 0.304 56.288 56.048 -0.107 0.000 1.055 641 H CB 0.887 30.591 29.762 -0.098 0.000 1.618 641 H HN 0.296 nan 8.280 nan 0.000 0.559 642 G N 0.906 109.673 108.800 -0.055 0.000 2.162 642 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.260 642 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.260 642 G C 0.106 174.926 174.900 -0.134 0.000 0.976 642 G CA 0.124 45.177 45.100 -0.077 0.000 0.655 642 G HN 0.391 nan 8.290 nan 0.000 0.533 643 I N 1.003 121.468 120.570 -0.175 0.000 2.315 643 I HA 0.437 4.604 4.170 -0.004 0.000 0.291 643 I C 0.260 176.341 176.117 -0.060 0.000 1.006 643 I CA -0.953 60.214 61.300 -0.221 0.000 1.265 643 I CB 1.766 39.521 38.000 -0.409 0.000 1.387 643 I HN -0.137 nan 8.210 nan 0.000 0.475 644 V N 6.102 125.981 119.914 -0.059 0.000 2.347 644 V HA 0.110 4.228 4.120 -0.004 0.000 0.280 644 V C 1.078 177.217 176.094 0.076 0.000 1.021 644 V CA -0.437 61.878 62.300 0.025 0.000 0.847 644 V CB 1.129 32.919 31.823 -0.055 0.000 0.990 644 V HN 0.746 nan 8.190 nan 0.000 0.444 645 H N 4.443 123.558 119.070 0.076 0.000 2.293 645 H HA -0.150 4.404 4.556 -0.003 0.000 0.300 645 H C 1.965 177.322 175.328 0.048 0.000 1.082 645 H CA 2.271 58.352 56.048 0.055 0.000 1.308 645 H CB 0.377 30.177 29.762 0.062 0.000 1.375 645 H HN 1.023 nan 8.280 nan 0.000 0.495 646 S N -0.723 115.150 115.700 0.288 0.000 2.857 646 S HA -0.240 4.228 4.470 -0.004 0.000 0.268 646 S C 0.263 174.997 174.600 0.223 0.000 1.297 646 S CA 1.723 60.035 58.200 0.188 0.000 1.280 646 S CB -1.962 61.287 63.200 0.081 0.000 1.562 646 S HN 0.616 nan 8.310 nan 0.000 0.661 647 D N 0.331 120.972 120.400 0.402 0.000 2.914 647 D HA 0.422 5.060 4.640 -0.004 0.000 0.349 647 D C -0.148 176.224 176.300 0.120 0.000 1.540 647 D CA -0.400 53.764 54.000 0.273 0.000 0.778 647 D CB 0.185 41.129 40.800 0.240 0.000 1.213 647 D HN 0.618 nan 8.370 nan 0.000 0.451 648 L N 1.236 122.439 121.223 -0.033 0.000 2.416 648 L HA 0.358 4.695 4.340 -0.004 0.000 0.272 648 L C 0.379 177.148 176.870 -0.170 0.000 1.161 648 L CA 0.463 55.168 54.840 -0.225 0.000 0.845 648 L CB 0.668 42.669 42.059 -0.096 0.000 1.119 648 L HN -0.039 nan 8.230 nan 0.000 0.464 649 K N 2.920 123.174 120.400 -0.242 0.000 2.499 649 K HA 0.380 4.698 4.320 -0.004 0.000 0.277 649 K C -2.181 174.347 176.600 -0.119 0.000 1.025 649 K CA -1.477 54.509 56.287 -0.502 0.000 0.900 649 K CB 0.922 33.145 32.500 -0.460 0.000 1.494 649 K HN 0.004 nan 8.250 nan 0.000 0.442 650 P HA -0.199 nan 4.420 nan 0.000 0.218 650 P C 0.747 178.151 177.300 0.172 0.000 1.148 650 P CA 1.378 64.587 63.100 0.181 0.000 0.822 650 P CB 0.064 31.907 31.700 0.238 0.000 0.784 651 A N -0.499 122.358 122.820 0.062 0.000 2.067 651 A HA -0.172 4.146 4.320 -0.004 0.000 0.219 651 A C 1.794 179.362 177.584 -0.027 0.000 1.158 651 A CA 1.486 53.544 52.037 0.036 0.000 0.661 651 A CB -1.583 17.428 19.000 0.018 0.000 0.801 651 A HN 0.235 nan 8.150 nan 0.000 0.452 652 N N -1.524 117.112 118.700 -0.107 0.000 2.571 652 N HA 0.112 4.850 4.740 -0.004 0.000 0.189 652 N C -0.732 174.450 175.510 -0.547 0.000 1.154 652 N CA 0.317 53.173 53.050 -0.325 0.000 0.907 652 N CB -0.008 38.178 38.487 -0.502 0.000 0.977 652 N HN 0.462 nan 8.380 nan 0.000 0.449 653 F N 0.303 120.209 119.950 -0.074 0.000 2.495 653 F HA 0.450 4.975 4.527 -0.003 0.000 0.327 653 F C -0.262 175.473 175.800 -0.109 0.000 1.103 653 F CA -1.151 56.791 58.000 -0.098 0.000 0.949 653 F CB 1.317 40.240 39.000 -0.129 0.000 1.142 653 F HN -0.208 nan 8.300 nan 0.000 0.457 654 L N 4.284 125.536 121.223 0.048 0.000 2.329 654 L HA 0.611 4.949 4.340 -0.004 0.000 0.279 654 L C -0.729 176.092 176.870 -0.083 0.000 1.014 654 L CA -0.434 54.393 54.840 -0.021 0.000 0.814 654 L CB 1.210 43.254 42.059 -0.025 0.000 1.257 654 L HN 0.453 nan 8.230 nan 0.000 0.424 655 I N 5.669 126.156 120.570 -0.139 0.000 2.337 655 I HA 0.319 4.486 4.170 -0.004 0.000 0.291 655 I C -0.804 175.249 176.117 -0.106 0.000 1.046 655 I CA -0.525 60.648 61.300 -0.212 0.000 1.324 655 I CB 0.943 38.752 38.000 -0.318 0.000 1.409 655 I HN 0.241 nan 8.210 nan 0.000 0.494 656 V N 5.272 125.137 119.914 -0.081 0.000 2.482 656 V HA 0.232 4.350 4.120 -0.004 0.000 0.295 656 V C -0.290 175.792 176.094 -0.019 0.000 1.026 656 V CA -0.686 61.594 62.300 -0.033 0.000 0.856 656 V CB 1.463 33.279 31.823 -0.013 0.000 1.001 656 V HN 0.785 nan 8.190 nan 0.000 0.424 657 D N 3.976 124.373 120.400 -0.004 0.000 2.689 657 D HA -0.186 4.452 4.640 -0.004 0.000 0.237 657 D C 1.309 177.623 176.300 0.023 0.000 1.148 657 D CA 1.654 55.662 54.000 0.014 0.000 0.656 657 D CB -0.953 39.859 40.800 0.020 0.000 1.050 657 D HN 1.528 nan 8.370 nan 0.000 0.426 658 G N -0.288 108.522 108.800 0.016 0.000 2.225 658 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.267 658 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.267 658 G C 0.178 175.124 174.900 0.076 0.000 1.024 658 G CA 0.765 45.897 45.100 0.054 0.000 0.784 658 G HN 0.541 nan 8.290 nan 0.000 0.507 659 M N 0.029 119.622 119.600 -0.012 0.000 2.327 659 M HA 0.617 5.095 4.480 -0.004 0.000 0.298 659 M C -0.300 175.913 176.300 -0.144 0.000 1.065 659 M CA -0.946 54.333 55.300 -0.035 0.000 0.916 659 M CB 1.348 33.940 32.600 -0.013 0.000 1.630 659 M HN 0.028 nan 8.290 nan 0.000 0.442 660 L N 4.661 125.760 121.223 -0.206 0.000 2.367 660 L HA 0.364 4.702 4.340 -0.004 0.000 0.275 660 L C -0.462 176.401 176.870 -0.012 0.000 1.129 660 L CA 0.020 54.731 54.840 -0.215 0.000 0.839 660 L CB 0.784 42.631 42.059 -0.354 0.000 1.133 660 L HN 0.686 nan 8.230 nan 0.000 0.453 661 K N 3.400 123.837 120.400 0.061 0.000 2.426 661 K HA 0.377 4.694 4.320 -0.004 0.000 0.254 661 K C -1.024 175.639 176.600 0.106 0.000 0.936 661 K CA -0.910 55.431 56.287 0.090 0.000 0.801 661 K CB 2.394 34.907 32.500 0.021 0.000 1.139 661 K HN 0.244 nan 8.250 nan 0.000 0.424 662 L N 5.642 126.914 121.223 0.080 0.000 2.477 662 L HA 0.128 4.465 4.340 -0.004 0.000 0.272 662 L C 0.734 177.530 176.870 -0.124 0.000 1.157 662 L CA 0.499 55.235 54.840 -0.173 0.000 0.889 662 L CB 0.234 42.266 42.059 -0.045 0.000 1.158 662 L HN 0.783 nan 8.230 nan 0.000 0.473 663 I N 0.111 120.555 120.570 -0.211 0.000 3.783 663 I HA 0.345 4.513 4.170 -0.004 0.000 0.310 663 I C -0.477 175.483 176.117 -0.262 0.000 1.274 663 I CA -0.032 61.155 61.300 -0.188 0.000 1.294 663 I CB -0.055 37.858 38.000 -0.146 0.000 1.051 663 I HN 0.667 nan 8.210 nan 0.000 0.435 664 D N -1.021 119.239 120.400 -0.233 0.000 2.599 664 D HA 0.349 4.987 4.640 -0.004 0.000 0.252 664 D C -0.552 175.765 176.300 0.029 0.000 1.232 664 D CA -0.662 53.170 54.000 -0.280 0.000 0.819 664 D CB 0.755 41.455 40.800 -0.166 0.000 1.401 664 D HN -0.131 nan 8.370 nan 0.000 0.429 665 F N 0.057 119.933 119.950 -0.122 0.000 2.683 665 F HA 0.501 5.026 4.527 -0.004 0.000 0.306 665 F C 1.871 177.296 175.800 -0.625 0.000 1.102 665 F CA -0.453 57.421 58.000 -0.209 0.000 1.244 665 F CB 0.403 39.312 39.000 -0.152 0.000 1.029 665 F HN 0.838 nan 8.300 nan 0.000 0.545 666 G N 0.840 109.267 108.800 -0.621 0.000 2.155 666 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.257 666 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.257 666 G C 1.244 175.995 174.900 -0.248 0.000 0.983 666 G CA 0.811 45.533 45.100 -0.629 0.000 0.676 666 G HN 0.435 nan 8.290 nan 0.000 0.528 667 I N 1.006 121.494 120.570 -0.138 0.000 2.480 667 I HA 0.200 4.368 4.170 -0.004 0.000 0.251 667 I C 2.200 178.315 176.117 -0.004 0.000 1.124 667 I CA 0.598 61.868 61.300 -0.050 0.000 1.444 667 I CB -0.358 37.648 38.000 0.010 0.000 1.098 667 I HN 0.409 nan 8.210 nan 0.000 0.428 668 A N 1.580 124.404 122.820 0.007 0.000 2.587 668 A HA -0.147 4.171 4.320 -0.004 0.000 0.235 668 A C 0.980 178.621 177.584 0.096 0.000 1.044 668 A CA 0.487 52.586 52.037 0.104 0.000 0.754 668 A CB -0.097 18.917 19.000 0.025 0.000 0.968 668 A HN 0.346 nan 8.150 nan 0.000 0.509 669 N N 0.385 119.172 118.700 0.145 0.000 2.081 669 N HA 0.003 4.741 4.740 -0.004 0.000 0.191 669 N C 0.699 176.243 175.510 0.056 0.000 1.053 669 N CA 1.898 54.976 53.050 0.047 0.000 0.846 669 N CB -0.026 38.437 38.487 -0.040 0.000 1.032 669 N HN 0.907 nan 8.380 nan 0.000 0.431 670 Q N -1.991 117.871 119.800 0.103 0.000 2.737 670 Q HA 0.428 4.765 4.340 -0.004 0.000 0.307 670 Q C -1.214 174.863 176.000 0.129 0.000 0.905 670 Q CA -0.832 55.016 55.803 0.074 0.000 0.753 670 Q CB 1.689 30.443 28.738 0.027 0.000 1.463 670 Q HN -0.039 nan 8.270 nan 0.000 0.455 685 G N 1.753 110.581 108.800 0.046 0.000 3.391 685 G HA2 0.241 4.198 3.960 -0.004 0.000 0.683 685 G HA3 0.241 4.198 3.960 -0.004 0.000 0.683 685 G C -0.472 174.467 174.900 0.065 0.000 1.071 685 G CA 0.318 45.451 45.100 0.055 0.000 0.904 685 G HN 1.894 nan 8.290 nan 0.000 0.452 686 T N -1.149 113.465 114.554 0.100 0.000 2.934 686 T HA 0.716 5.063 4.350 -0.004 0.000 0.283 686 T C 1.419 176.191 174.700 0.121 0.000 1.005 686 T CA -0.002 62.162 62.100 0.108 0.000 1.041 686 T CB 2.028 70.984 68.868 0.148 0.000 1.042 686 T HN 1.830 nan 8.240 nan 0.000 0.505 687 V N -0.726 119.233 119.914 0.075 0.000 3.444 687 V HA 0.281 4.399 4.120 -0.004 0.000 0.308 687 V C 1.387 177.516 176.094 0.059 0.000 1.371 687 V CA -0.284 62.053 62.300 0.061 0.000 1.141 687 V CB -1.131 30.689 31.823 -0.004 0.000 1.037 687 V HN 0.696 nan 8.190 nan 0.000 0.433 688 N N 1.206 119.933 118.700 0.045 0.000 2.289 688 N HA -0.072 4.666 4.740 -0.004 0.000 0.184 688 N C 1.067 176.479 175.510 -0.162 0.000 1.016 688 N CA 1.712 54.693 53.050 -0.115 0.000 0.872 688 N CB -0.337 37.955 38.487 -0.325 0.000 0.973 688 N HN 0.764 nan 8.380 nan 0.000 0.433 689 Y N -0.463 119.938 120.300 0.167 0.000 2.458 689 Y HA 0.321 4.868 4.550 -0.004 0.000 0.256 689 Y C 0.880 176.978 175.900 0.330 0.000 1.159 689 Y CA -0.481 57.767 58.100 0.247 0.000 1.261 689 Y CB 0.120 38.695 38.460 0.191 0.000 1.119 689 Y HN -0.063 nan 8.280 nan 0.000 0.524 690 M N 4.095 123.881 119.600 0.311 0.000 2.200 690 M HA 0.231 4.708 4.480 -0.004 0.000 0.355 690 M C -2.528 173.734 176.300 -0.064 0.000 1.283 690 M CA -1.816 53.565 55.300 0.134 0.000 1.124 690 M CB 0.869 33.481 32.600 0.021 0.000 1.625 690 M HN -0.152 nan 8.290 nan 0.000 0.463 691 P HA 0.263 nan 4.420 nan 0.000 0.281 691 P C -2.597 174.262 177.300 -0.735 0.000 1.249 691 P CA -1.333 61.133 63.100 -1.057 0.000 0.810 691 P CB 0.256 31.590 31.700 -0.611 0.000 1.008 692 P HA -0.166 nan 4.420 nan 0.000 0.217 692 P C 1.338 178.441 177.300 -0.329 0.000 1.150 692 P CA 1.611 64.398 63.100 -0.521 0.000 0.832 692 P CB -0.077 31.331 31.700 -0.488 0.000 0.787 693 E N 0.783 120.804 120.200 -0.299 0.000 2.268 693 E HA -0.117 4.230 4.350 -0.004 0.000 0.195 693 E C 1.846 178.355 176.600 -0.151 0.000 0.995 693 E CA 1.290 57.582 56.400 -0.180 0.000 0.836 693 E CB -1.001 28.620 29.700 -0.133 0.000 0.763 693 E HN 0.151 nan 8.360 nan 0.000 0.491 694 A N 1.453 124.169 122.820 -0.173 0.000 1.969 694 A HA -0.000 4.318 4.320 -0.004 0.000 0.218 694 A C 2.291 179.800 177.584 -0.126 0.000 1.169 694 A CA 1.036 52.998 52.037 -0.126 0.000 0.635 694 A CB -0.424 18.509 19.000 -0.112 0.000 0.810 694 A HN 0.266 nan 8.150 nan 0.000 0.445 695 I N -1.121 119.350 120.570 -0.166 0.000 2.585 695 I HA -0.120 4.047 4.170 -0.004 0.000 0.254 695 I C 2.245 178.276 176.117 -0.145 0.000 1.129 695 I CA 0.955 62.156 61.300 -0.164 0.000 1.455 695 I CB -0.139 37.732 38.000 -0.215 0.000 1.111 695 I HN 0.172 nan 8.210 nan 0.000 0.433 696 K N 0.424 120.740 120.400 -0.140 0.000 2.155 696 K HA -0.149 4.169 4.320 -0.004 0.000 0.203 696 K C 0.706 177.256 176.600 -0.083 0.000 1.052 696 K CA 0.995 57.218 56.287 -0.107 0.000 0.948 696 K CB -0.165 32.275 32.500 -0.099 0.000 0.728 696 K HN 0.078 nan 8.250 nan 0.000 0.448 697 D N 0.661 121.012 120.400 -0.082 0.000 3.032 697 D HA 0.084 4.722 4.640 -0.004 0.000 0.241 697 D C -0.540 175.724 176.300 -0.060 0.000 1.196 697 D CA 0.066 54.028 54.000 -0.064 0.000 0.927 697 D CB 0.066 40.830 40.800 -0.061 0.000 1.129 697 D HN -0.079 nan 8.370 nan 0.000 0.458 712 S N 4.829 120.507 115.700 -0.036 0.000 2.705 712 S HA 0.651 5.119 4.470 -0.004 0.000 0.280 712 S C -2.647 171.901 174.600 -0.086 0.000 1.174 712 S CA -1.193 56.969 58.200 -0.063 0.000 0.823 712 S CB 2.227 65.399 63.200 -0.047 0.000 1.162 712 S HN 0.252 nan 8.310 nan 0.000 0.487 713 P HA -0.064 nan 4.420 nan 0.000 0.218 713 P C 1.039 178.343 177.300 0.006 0.000 1.146 713 P CA 1.151 64.047 63.100 -0.340 0.000 0.813 713 P CB 0.031 31.418 31.700 -0.522 0.000 0.778 714 K N -0.553 119.871 120.400 0.039 0.000 2.211 714 K HA -0.039 4.279 4.320 -0.004 0.000 0.204 714 K C 2.035 178.736 176.600 0.170 0.000 1.047 714 K CA 1.148 57.507 56.287 0.120 0.000 0.935 714 K CB -0.964 31.591 32.500 0.093 0.000 0.728 714 K HN 0.180 nan 8.250 nan 0.000 0.452 715 S N 1.716 117.488 115.700 0.121 0.000 2.382 715 S HA -0.133 4.334 4.470 -0.004 0.000 0.228 715 S C 1.370 176.115 174.600 0.240 0.000 1.027 715 S CA 1.353 59.637 58.200 0.141 0.000 0.991 715 S CB -0.164 63.078 63.200 0.070 0.000 0.823 715 S HN 0.289 nan 8.310 nan 0.000 0.469 716 D N 1.043 121.592 120.400 0.249 0.000 2.178 716 D HA -0.019 4.619 4.640 -0.004 0.000 0.202 716 D C 2.008 178.483 176.300 0.291 0.000 0.974 716 D CA 0.547 54.718 54.000 0.284 0.000 0.841 716 D CB -0.350 40.661 40.800 0.353 0.000 0.953 716 D HN 0.210 nan 8.370 nan 0.000 0.478 717 V N 0.937 121.030 119.914 0.299 0.000 2.295 717 V HA -0.202 3.916 4.120 -0.004 0.000 0.246 717 V C 2.225 178.524 176.094 0.342 0.000 1.049 717 V CA 1.296 63.770 62.300 0.289 0.000 1.024 717 V CB -0.509 31.468 31.823 0.256 0.000 0.648 717 V HN 0.389 nan 8.190 nan 0.000 0.447 718 W N 1.274 122.683 121.300 0.182 0.000 2.317 718 W HA -0.251 4.408 4.660 -0.002 0.000 0.318 718 W C 2.538 179.190 176.519 0.223 0.000 1.227 718 W CA 2.446 59.901 57.345 0.183 0.000 1.269 718 W CB -0.553 28.995 29.460 0.146 0.000 1.155 718 W HN 0.347 nan 8.180 nan 0.000 0.484 719 S N 1.322 117.333 115.700 0.518 0.000 2.368 719 S HA -0.188 4.279 4.470 -0.004 0.000 0.225 719 S C 1.986 176.810 174.600 0.373 0.000 1.030 719 S CA 1.611 60.087 58.200 0.460 0.000 0.999 719 S CB -0.790 62.641 63.200 0.384 0.000 0.844 719 S HN 0.259 nan 8.310 nan 0.000 0.459 720 L N 1.229 122.650 121.223 0.330 0.000 2.042 720 L HA -0.107 4.231 4.340 -0.004 0.000 0.210 720 L C 2.821 179.955 176.870 0.441 0.000 1.076 720 L CA 1.258 56.326 54.840 0.381 0.000 0.749 720 L CB -1.283 40.961 42.059 0.307 0.000 0.893 720 L HN 0.437 nan 8.230 nan 0.000 0.432 721 G N -0.617 108.362 108.800 0.298 0.000 2.476 721 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.218 721 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.218 721 G C 1.591 176.522 174.900 0.051 0.000 1.164 721 G CA 1.154 46.305 45.100 0.085 0.000 0.768 721 G HN 0.447 nan 8.290 nan 0.000 0.560 722 C N 0.295 119.619 119.300 0.040 0.000 2.422 722 C HA 0.067 4.525 4.460 -0.004 0.000 0.279 722 C C 2.850 178.045 174.990 0.343 0.000 1.305 722 C CA 0.425 59.487 59.018 0.073 0.000 1.757 722 C CB -1.004 26.760 27.740 0.039 0.000 1.962 722 C HN 0.476 nan 8.230 nan 0.000 0.499 723 I N 0.086 120.941 120.570 0.474 0.000 2.202 723 I HA -0.172 3.996 4.170 -0.004 0.000 0.242 723 I C 2.485 178.798 176.117 0.326 0.000 1.091 723 I CA 1.133 62.732 61.300 0.499 0.000 1.368 723 I CB -0.475 37.741 38.000 0.360 0.000 1.058 723 I HN 0.245 nan 8.210 nan 0.000 0.410 724 L N 0.140 121.471 121.223 0.180 0.000 2.046 724 L HA -0.257 4.080 4.340 -0.004 0.000 0.208 724 L C 2.491 179.331 176.870 -0.050 0.000 1.077 724 L CA 1.843 56.641 54.840 -0.070 0.000 0.747 724 L CB -0.904 40.822 42.059 -0.556 0.000 0.896 724 L HN 0.198 nan 8.230 nan 0.000 0.432 725 Y N -1.483 118.778 120.300 -0.065 0.000 2.165 725 Y HA -0.360 4.189 4.550 -0.002 0.000 0.286 725 Y C 2.518 178.480 175.900 0.102 0.000 1.155 725 Y CA 2.243 60.344 58.100 0.002 0.000 1.164 725 Y CB -0.509 37.970 38.460 0.032 0.000 0.978 725 Y HN 0.399 nan 8.280 nan 0.000 0.513 726 Y N 0.099 120.536 120.300 0.228 0.000 2.242 726 Y HA -0.240 4.308 4.550 -0.003 0.000 0.291 726 Y C 2.095 178.036 175.900 0.069 0.000 1.137 726 Y CA 1.656 59.859 58.100 0.171 0.000 1.181 726 Y CB -0.649 37.945 38.460 0.223 0.000 0.989 726 Y HN 0.199 nan 8.280 nan 0.000 0.527 727 M N -1.121 118.474 119.600 -0.010 0.000 2.394 727 M HA -0.145 4.332 4.480 -0.004 0.000 0.264 727 M C 1.665 177.860 176.300 -0.175 0.000 1.073 727 M CA 1.727 56.956 55.300 -0.119 0.000 1.111 727 M CB -0.181 32.409 32.600 -0.017 0.000 1.401 727 M HN 0.139 nan 8.290 nan 0.000 0.448 728 T N -1.138 113.248 114.554 -0.281 0.000 2.837 728 T HA -0.031 4.317 4.350 -0.004 0.000 0.248 728 T C 0.925 175.300 174.700 -0.541 0.000 1.033 728 T CA 1.023 62.806 62.100 -0.528 0.000 1.150 728 T CB -0.155 68.172 68.868 -0.902 0.000 0.865 728 T HN 0.265 nan 8.240 nan 0.000 0.425 729 Y N 0.803 120.944 120.300 -0.266 0.000 2.485 729 Y HA 0.448 4.995 4.550 -0.005 0.000 0.260 729 Y C 1.835 177.689 175.900 -0.076 0.000 1.173 729 Y CA -0.616 57.337 58.100 -0.246 0.000 1.252 729 Y CB -0.281 37.880 38.460 -0.498 0.000 1.123 729 Y HN 0.392 nan 8.280 nan 0.000 0.524 730 G N 0.926 109.793 108.800 0.113 0.000 2.168 730 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.263 730 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.263 730 G C 0.266 175.388 174.900 0.370 0.000 0.977 730 G CA 0.786 45.993 45.100 0.178 0.000 0.659 730 G HN 0.496 nan 8.290 nan 0.000 0.533 731 K N -1.248 119.391 120.400 0.399 0.000 2.548 731 K HA 0.714 5.031 4.320 -0.004 0.000 0.282 731 K C -0.110 176.660 176.600 0.283 0.000 1.006 731 K CA -0.318 56.123 56.287 0.256 0.000 0.892 731 K CB 0.892 33.470 32.500 0.130 0.000 1.499 731 K HN 0.464 nan 8.250 nan 0.000 0.433 732 T N -2.188 112.351 114.554 -0.026 0.000 2.902 732 T HA 0.307 4.655 4.350 -0.004 0.000 0.280 732 T C -1.939 172.591 174.700 -0.283 0.000 0.992 732 T CA -1.798 60.225 62.100 -0.128 0.000 1.015 732 T CB 1.119 69.727 68.868 -0.434 0.000 1.044 732 T HN 0.363 nan 8.240 nan 0.000 0.520 733 P HA 0.029 nan 4.420 nan 0.000 0.219 733 P C 0.289 177.044 177.300 -0.908 0.000 1.146 733 P CA 1.060 63.457 63.100 -1.172 0.000 0.808 733 P CB -0.097 30.760 31.700 -1.406 0.000 0.779 734 F N -2.018 117.790 119.950 -0.237 0.000 2.735 734 F HA 0.305 4.830 4.527 -0.003 0.000 0.308 734 F C 2.050 177.780 175.800 -0.117 0.000 1.112 734 F CA -0.358 57.558 58.000 -0.140 0.000 1.235 734 F CB -0.432 38.487 39.000 -0.135 0.000 1.027 734 F HN -0.166 nan 8.300 nan 0.000 0.528 735 Q N 1.362 121.147 119.800 -0.024 0.000 2.181 735 Q HA -0.215 4.122 4.340 -0.004 0.000 0.205 735 Q C 2.401 178.399 176.000 -0.004 0.000 0.980 735 Q CA 1.837 57.618 55.803 -0.037 0.000 0.862 735 Q CB 0.073 28.764 28.738 -0.079 0.000 0.905 735 Q HN 0.508 nan 8.270 nan 0.000 0.429 736 Q N 0.340 120.144 119.800 0.006 0.000 2.297 736 Q HA -0.084 4.254 4.340 -0.004 0.000 0.204 736 Q C 0.395 176.414 176.000 0.031 0.000 0.962 736 Q CA 0.632 56.443 55.803 0.014 0.000 0.879 736 Q CB -0.290 28.453 28.738 0.009 0.000 0.947 736 Q HN 0.426 nan 8.270 nan 0.000 0.462 737 I N 2.294 122.896 120.570 0.052 0.000 2.436 737 I HA -0.012 4.156 4.170 -0.004 0.000 0.289 737 I C 0.982 177.115 176.117 0.027 0.000 1.083 737 I CA -0.371 60.959 61.300 0.050 0.000 1.372 737 I CB 0.612 38.651 38.000 0.065 0.000 1.408 737 I HN 0.013 nan 8.210 nan 0.000 0.516 738 I N 3.781 124.363 120.570 0.020 0.000 2.867 738 I HA -0.017 4.151 4.170 -0.004 0.000 0.265 738 I C 1.183 177.305 176.117 0.010 0.000 1.162 738 I CA 0.660 61.968 61.300 0.013 0.000 1.471 738 I CB -0.872 37.135 38.000 0.012 0.000 1.123 738 I HN 0.609 nan 8.210 nan 0.000 0.440 739 N N 3.051 121.758 118.700 0.011 0.000 2.431 739 N HA -0.052 4.686 4.740 -0.004 0.000 0.265 739 N C 0.974 176.485 175.510 0.002 0.000 1.184 739 N CA 0.214 53.269 53.050 0.009 0.000 0.943 739 N CB 1.171 39.666 38.487 0.013 0.000 1.080 739 N HN 0.111 nan 8.380 nan 0.000 0.477 740 Q N 3.867 123.664 119.800 -0.004 0.000 2.124 740 Q HA -0.082 4.255 4.340 -0.004 0.000 0.202 740 Q C 1.767 177.748 176.000 -0.032 0.000 0.977 740 Q CA 1.189 56.980 55.803 -0.020 0.000 0.850 740 Q CB 0.003 28.731 28.738 -0.018 0.000 0.901 740 Q HN 0.743 nan 8.270 nan 0.000 0.429 741 I N 0.570 121.135 120.570 -0.009 0.000 2.179 741 I HA -0.264 3.904 4.170 -0.004 0.000 0.242 741 I C 2.216 178.369 176.117 0.060 0.000 1.088 741 I CA 1.080 62.386 61.300 0.010 0.000 1.357 741 I CB -0.319 37.712 38.000 0.051 0.000 1.051 741 I HN 0.069 nan 8.210 nan 0.000 0.409 742 S N 0.593 116.331 115.700 0.063 0.000 2.359 742 S HA -0.259 4.208 4.470 -0.004 0.000 0.224 742 S C 1.981 176.581 174.600 -0.001 0.000 1.035 742 S CA 1.523 59.761 58.200 0.065 0.000 1.018 742 S CB -0.352 62.868 63.200 0.033 0.000 0.876 742 S HN 0.355 nan 8.310 nan 0.000 0.448 743 K N 1.151 121.524 120.400 -0.044 0.000 2.044 743 K HA -0.123 4.195 4.320 -0.004 0.000 0.210 743 K C 2.063 178.517 176.600 -0.243 0.000 1.049 743 K CA 1.310 57.526 56.287 -0.118 0.000 0.927 743 K CB -0.353 32.102 32.500 -0.075 0.000 0.713 743 K HN 0.285 nan 8.250 nan 0.000 0.443 744 L N 0.124 121.228 121.223 -0.199 0.000 2.042 744 L HA -0.237 4.101 4.340 -0.004 0.000 0.210 744 L C 2.703 179.389 176.870 -0.306 0.000 1.076 744 L CA 1.261 55.938 54.840 -0.272 0.000 0.749 744 L CB -0.647 41.259 42.059 -0.255 0.000 0.893 744 L HN 0.386 nan 8.230 nan 0.000 0.432 745 H N -0.450 118.513 119.070 -0.178 0.000 2.387 745 H HA -0.093 4.460 4.556 -0.004 0.000 0.299 745 H C 2.241 177.451 175.328 -0.196 0.000 1.090 745 H CA 1.499 57.458 56.048 -0.149 0.000 1.332 745 H CB 0.018 29.726 29.762 -0.090 0.000 1.386 745 H HN 0.366 nan 8.280 nan 0.000 0.516 746 A N 0.813 123.533 122.820 -0.166 0.000 1.933 746 A HA -0.101 4.217 4.320 -0.004 0.000 0.218 746 A C 2.648 179.912 177.584 -0.533 0.000 1.175 746 A CA 1.048 52.854 52.037 -0.386 0.000 0.628 746 A CB -0.692 17.993 19.000 -0.525 0.000 0.814 746 A HN 0.297 nan 8.150 nan 0.000 0.444 747 I N 0.104 120.205 120.570 -0.780 0.000 2.286 747 I HA -0.225 3.943 4.170 -0.004 0.000 0.248 747 I C 2.203 178.112 176.117 -0.347 0.000 1.115 747 I CA 1.646 62.416 61.300 -0.883 0.000 1.392 747 I CB -0.196 37.332 38.000 -0.787 0.000 1.065 747 I HN 0.573 nan 8.210 nan 0.000 0.418 748 I N -2.371 118.045 120.570 -0.255 0.000 3.728 748 I HA 0.123 4.290 4.170 -0.004 0.000 0.307 748 I C 0.427 176.524 176.117 -0.032 0.000 1.276 748 I CA 0.027 61.239 61.300 -0.148 0.000 1.285 748 I CB -0.178 37.728 38.000 -0.156 0.000 1.038 748 I HN -0.040 nan 8.210 nan 0.000 0.445 749 D N 3.400 123.808 120.400 0.013 0.000 2.339 749 D HA 0.202 4.840 4.640 -0.004 0.000 0.241 749 D C -1.407 174.980 176.300 0.145 0.000 1.183 749 D CA -2.702 51.350 54.000 0.087 0.000 0.859 749 D CB 1.381 42.250 40.800 0.115 0.000 1.067 749 D HN 0.040 nan 8.370 nan 0.000 0.484 750 P HA -0.077 nan 4.420 nan 0.000 0.223 750 P C 0.460 177.839 177.300 0.131 0.000 1.151 750 P CA 0.539 63.716 63.100 0.128 0.000 0.787 750 P CB 0.415 32.168 31.700 0.089 0.000 0.788 751 N N -1.160 117.611 118.700 0.119 0.000 2.515 751 N HA -0.084 4.653 4.740 -0.004 0.000 0.185 751 N C 0.749 176.331 175.510 0.121 0.000 1.109 751 N CA 0.545 53.654 53.050 0.098 0.000 0.903 751 N CB -0.796 37.734 38.487 0.072 0.000 0.969 751 N HN 0.350 nan 8.380 nan 0.000 0.450 752 H N 1.555 120.680 119.070 0.092 0.000 2.761 752 H HA 0.175 4.729 4.556 -0.004 0.000 0.284 752 H C -0.565 174.835 175.328 0.119 0.000 1.105 752 H CA -0.106 56.009 56.048 0.112 0.000 1.352 752 H CB 0.109 29.973 29.762 0.169 0.000 1.423 752 H HN 0.103 nan 8.280 nan 0.000 0.464 753 E N 5.317 125.463 120.200 -0.089 0.000 2.259 753 E HA 0.227 4.575 4.350 -0.004 0.000 0.281 753 E C -0.204 176.323 176.600 -0.121 0.000 1.027 753 E CA -0.700 55.688 56.400 -0.022 0.000 0.838 753 E CB 0.821 30.502 29.700 -0.032 0.000 1.066 753 E HN 0.586 nan 8.360 nan 0.000 0.401 754 I N 3.924 124.453 120.570 -0.068 0.000 2.474 754 I HA 0.060 4.228 4.170 -0.004 0.000 0.287 754 I C 0.599 176.404 176.117 -0.520 0.000 1.048 754 I CA -0.053 61.025 61.300 -0.369 0.000 1.383 754 I CB 0.900 38.608 38.000 -0.486 0.000 1.412 754 I HN 0.497 nan 8.210 nan 0.000 0.531 755 E N 5.391 125.244 120.200 -0.579 0.000 2.338 755 E HA 0.238 4.585 4.350 -0.004 0.000 0.272 755 E C -1.251 174.865 176.600 -0.806 0.000 1.029 755 E CA -0.015 56.089 56.400 -0.494 0.000 0.872 755 E CB 0.894 30.373 29.700 -0.367 0.000 1.015 755 E HN 0.329 nan 8.360 nan 0.000 0.417 756 F N 3.299 123.146 119.950 -0.172 0.000 2.660 756 F HA 0.266 4.791 4.527 -0.005 0.000 0.352 756 F C -2.172 173.516 175.800 -0.187 0.000 1.257 756 F CA -2.186 55.704 58.000 -0.184 0.000 1.200 756 F CB 0.857 39.858 39.000 0.001 0.000 1.473 756 F HN 0.190 nan 8.300 nan 0.000 0.561 757 P HA -0.026 nan 4.420 nan 0.000 0.264 757 P C -0.296 177.064 177.300 0.100 0.000 1.183 757 P CA 0.222 63.259 63.100 -0.105 0.000 0.763 757 P CB 0.656 32.230 31.700 -0.209 0.000 0.807 758 D N 2.248 122.687 120.400 0.065 0.000 2.455 758 D HA 0.190 4.827 4.640 -0.004 0.000 0.241 758 D C 0.535 176.879 176.300 0.073 0.000 1.138 758 D CA 0.563 54.605 54.000 0.069 0.000 0.877 758 D CB 0.046 40.866 40.800 0.034 0.000 1.187 758 D HN 0.245 nan 8.370 nan 0.000 0.451 759 I N -1.123 119.480 120.570 0.055 0.000 3.074 759 I HA 0.432 4.600 4.170 -0.004 0.000 0.310 759 I C -2.135 173.982 176.117 -0.000 0.000 1.153 759 I CA -2.417 58.895 61.300 0.019 0.000 0.993 759 I CB 2.138 40.122 38.000 -0.028 0.000 1.237 759 I HN -0.006 nan 8.210 nan 0.000 0.443 760 P HA -0.130 nan 4.420 nan 0.000 0.215 760 P C -0.166 177.135 177.300 0.003 0.000 1.157 760 P CA 1.406 64.506 63.100 -0.000 0.000 0.874 760 P CB 0.046 31.746 31.700 -0.000 0.000 0.790 761 E N 0.506 120.702 120.200 -0.006 0.000 1.944 761 E HA 0.002 4.350 4.350 -0.004 0.000 0.272 761 E C 1.002 177.592 176.600 -0.018 0.000 1.195 761 E CA -0.167 56.239 56.400 0.010 0.000 0.926 761 E CB 0.205 29.920 29.700 0.024 0.000 1.051 761 E HN 0.097 nan 8.360 nan 0.000 0.404 762 K N 2.001 122.404 120.400 0.006 0.000 2.288 762 K HA -0.087 4.231 4.320 -0.004 0.000 0.201 762 K C 0.703 177.304 176.600 0.002 0.000 1.048 762 K CA 0.731 57.016 56.287 -0.003 0.000 0.956 762 K CB 0.222 32.727 32.500 0.008 0.000 0.746 762 K HN 0.386 nan 8.250 nan 0.000 0.461 763 D N 0.965 121.396 120.400 0.052 0.000 2.149 763 D HA -0.115 4.522 4.640 -0.004 0.000 0.201 763 D C 1.860 178.128 176.300 -0.055 0.000 0.972 763 D CA 0.446 54.531 54.000 0.142 0.000 0.835 763 D CB -0.071 40.893 40.800 0.273 0.000 0.966 763 D HN 0.007 nan 8.370 nan 0.000 0.476 764 L N 1.104 122.170 121.223 -0.261 0.000 2.046 764 L HA -0.165 4.173 4.340 -0.004 0.000 0.208 764 L C 2.227 178.798 176.870 -0.498 0.000 1.077 764 L CA 1.785 56.181 54.840 -0.741 0.000 0.747 764 L CB -0.754 40.933 42.059 -0.620 0.000 0.896 764 L HN -0.024 nan 8.230 nan 0.000 0.432 765 Q N -0.931 118.707 119.800 -0.271 0.000 2.084 765 Q HA -0.283 4.055 4.340 -0.004 0.000 0.202 765 Q C 1.946 177.804 176.000 -0.236 0.000 0.978 765 Q CA 2.156 57.854 55.803 -0.175 0.000 0.844 765 Q CB -0.157 28.542 28.738 -0.065 0.000 0.898 765 Q HN 0.694 nan 8.270 nan 0.000 0.426 766 D N -0.957 119.338 120.400 -0.176 0.000 2.117 766 D HA -0.152 4.485 4.640 -0.004 0.000 0.197 766 D C 1.812 177.983 176.300 -0.215 0.000 0.987 766 D CA 1.401 55.322 54.000 -0.132 0.000 0.829 766 D CB 0.028 40.861 40.800 0.054 0.000 0.961 766 D HN 0.153 nan 8.370 nan 0.000 0.460 767 V N 0.545 120.230 119.914 -0.382 0.000 2.287 767 V HA -0.254 3.863 4.120 -0.004 0.000 0.248 767 V C 2.634 178.515 176.094 -0.355 0.000 1.053 767 V CA 1.436 63.426 62.300 -0.517 0.000 1.027 767 V CB -0.562 30.805 31.823 -0.760 0.000 0.646 767 V HN 0.347 nan 8.190 nan 0.000 0.447 768 L N -0.569 120.439 121.223 -0.358 0.000 2.012 768 L HA -0.235 4.102 4.340 -0.004 0.000 0.210 768 L C 2.604 179.340 176.870 -0.222 0.000 1.073 768 L CA 1.886 56.622 54.840 -0.174 0.000 0.748 768 L CB -0.665 41.427 42.059 0.055 0.000 0.891 768 L HN 0.288 nan 8.230 nan 0.000 0.431 769 K N -0.823 119.241 120.400 -0.559 0.000 2.097 769 K HA -0.143 4.175 4.320 -0.004 0.000 0.206 769 K C 2.172 178.627 176.600 -0.242 0.000 1.049 769 K CA 1.443 57.317 56.287 -0.688 0.000 0.933 769 K CB -0.292 31.764 32.500 -0.740 0.000 0.717 769 K HN 0.372 nan 8.250 nan 0.000 0.442 770 C N 0.167 119.372 119.300 -0.159 0.000 2.446 770 C HA -0.103 4.355 4.460 -0.004 0.000 0.277 770 C C 2.836 177.843 174.990 0.027 0.000 1.275 770 C CA 0.212 59.209 59.018 -0.036 0.000 1.727 770 C CB -0.686 27.049 27.740 -0.009 0.000 2.010 770 C HN 0.590 nan 8.230 nan 0.000 0.486 771 C N 0.292 119.595 119.300 0.005 0.000 2.450 771 C HA 0.035 4.493 4.460 -0.004 0.000 0.279 771 C C 1.897 176.918 174.990 0.051 0.000 1.335 771 C CA 0.685 59.746 59.018 0.071 0.000 1.749 771 C CB -1.304 26.475 27.740 0.065 0.000 1.963 771 C HN 0.577 nan 8.230 nan 0.000 0.501 772 L N 0.654 121.844 121.223 -0.056 0.000 2.783 772 L HA 0.151 4.489 4.340 -0.004 0.000 0.236 772 L C 0.268 177.254 176.870 0.194 0.000 1.225 772 L CA 0.266 54.952 54.840 -0.257 0.000 1.026 772 L CB -0.540 41.344 42.059 -0.292 0.000 1.314 772 L HN 0.277 nan 8.230 nan 0.000 0.489 773 K N 0.893 121.472 120.400 0.298 0.000 2.312 773 K HA 0.184 4.502 4.320 -0.004 0.000 0.287 773 K C 0.761 177.634 176.600 0.455 0.000 1.062 773 K CA -0.322 56.160 56.287 0.325 0.000 0.934 773 K CB 1.222 33.838 32.500 0.194 0.000 1.027 773 K HN 0.199 nan 8.250 nan 0.000 0.478 774 R N 0.889 121.635 120.500 0.409 0.000 2.105 774 R HA -0.129 4.209 4.340 -0.004 0.000 0.239 774 R C 0.565 176.918 176.300 0.088 0.000 1.135 774 R CA 1.023 57.255 56.100 0.219 0.000 0.967 774 R CB -0.051 30.338 30.300 0.149 0.000 0.861 774 R HN 0.588 nan 8.270 nan 0.000 0.442 775 D N 0.562 121.026 120.400 0.108 0.000 2.339 775 D HA 0.038 4.676 4.640 -0.004 0.000 0.256 775 D C -1.770 174.579 176.300 0.081 0.000 1.214 775 D CA -2.227 51.813 54.000 0.067 0.000 0.877 775 D CB 1.486 42.325 40.800 0.064 0.000 1.111 775 D HN -0.104 nan 8.370 nan 0.000 0.478 776 P HA -0.104 nan 4.420 nan 0.000 0.218 776 P C 1.065 178.405 177.300 0.065 0.000 1.149 776 P CA 1.119 64.258 63.100 0.066 0.000 0.817 776 P CB 0.339 32.056 31.700 0.028 0.000 0.785 777 K N -0.543 119.886 120.400 0.048 0.000 2.097 777 K HA -0.139 4.179 4.320 -0.004 0.000 0.206 777 K C 2.019 178.652 176.600 0.055 0.000 1.049 777 K CA 1.086 57.399 56.287 0.044 0.000 0.933 777 K CB -0.209 32.310 32.500 0.032 0.000 0.717 777 K HN 0.162 nan 8.250 nan 0.000 0.442 778 Q N 0.287 120.126 119.800 0.066 0.000 2.354 778 Q HA 0.020 4.358 4.340 -0.004 0.000 0.203 778 Q C 0.576 176.630 176.000 0.090 0.000 0.933 778 Q CA 0.290 56.136 55.803 0.071 0.000 0.901 778 Q CB 0.091 28.872 28.738 0.071 0.000 1.007 778 Q HN 0.198 nan 8.270 nan 0.000 0.495 779 R N 1.084 121.651 120.500 0.113 0.000 2.623 779 R HA 0.107 4.445 4.340 -0.004 0.000 0.271 779 R C 0.121 176.493 176.300 0.119 0.000 1.043 779 R CA -0.082 56.102 56.100 0.140 0.000 1.083 779 R CB 0.234 30.648 30.300 0.189 0.000 0.974 779 R HN 0.114 nan 8.270 nan 0.000 0.436 780 I N 2.784 123.426 120.570 0.120 0.000 2.754 780 I HA -0.032 4.136 4.170 -0.004 0.000 0.285 780 I C 0.296 176.486 176.117 0.122 0.000 1.166 780 I CA 0.382 61.750 61.300 0.114 0.000 1.417 780 I CB 0.902 38.972 38.000 0.116 0.000 1.382 780 I HN 0.835 nan 8.210 nan 0.000 0.588 781 S N 6.721 122.484 115.700 0.105 0.000 2.707 781 S HA 0.349 4.817 4.470 -0.004 0.000 0.276 781 S C 1.176 175.832 174.600 0.092 0.000 1.179 781 S CA -0.856 57.405 58.200 0.103 0.000 0.992 781 S CB 1.460 64.708 63.200 0.081 0.000 1.030 781 S HN 0.580 nan 8.310 nan 0.000 0.554 782 I N 1.108 121.732 120.570 0.089 0.000 2.252 782 I HA -0.009 4.159 4.170 -0.004 0.000 0.245 782 I C -0.800 175.255 176.117 -0.103 0.000 1.102 782 I CA 0.724 62.028 61.300 0.006 0.000 1.385 782 I CB -2.576 35.447 38.000 0.038 0.000 1.064 782 I HN 0.500 nan 8.210 nan 0.000 0.414 783 P HA -0.144 nan 4.420 nan 0.000 0.217 783 P C 1.490 178.768 177.300 -0.036 0.000 1.150 783 P CA 1.364 64.388 63.100 -0.126 0.000 0.832 783 P CB -0.031 31.650 31.700 -0.032 0.000 0.787 784 E N -0.504 119.709 120.200 0.022 0.000 2.085 784 E HA -0.157 4.191 4.350 -0.004 0.000 0.194 784 E C 1.971 178.638 176.600 0.113 0.000 0.994 784 E CA 0.930 57.371 56.400 0.067 0.000 0.801 784 E CB -0.651 29.101 29.700 0.087 0.000 0.743 784 E HN 0.226 nan 8.360 nan 0.000 0.453 785 L N 0.456 121.740 121.223 0.102 0.000 2.141 785 L HA -0.164 4.174 4.340 -0.004 0.000 0.209 785 L C 2.270 179.217 176.870 0.128 0.000 1.094 785 L CA 0.641 55.575 54.840 0.157 0.000 0.763 785 L CB -0.145 41.994 42.059 0.134 0.000 0.908 785 L HN 0.172 nan 8.230 nan 0.000 0.437 786 L N -0.680 120.543 121.223 0.001 0.000 2.291 786 L HA -0.091 4.246 4.340 -0.004 0.000 0.214 786 L C 2.294 179.178 176.870 0.023 0.000 1.120 786 L CA 0.717 55.534 54.840 -0.038 0.000 0.799 786 L CB -0.374 41.592 42.059 -0.155 0.000 0.925 786 L HN 0.205 nan 8.230 nan 0.000 0.446 787 A N -2.547 120.304 122.820 0.053 0.000 2.308 787 A HA 0.010 4.328 4.320 -0.004 0.000 0.217 787 A C 0.767 178.404 177.584 0.088 0.000 1.216 787 A CA -0.239 51.829 52.037 0.052 0.000 0.864 787 A CB -0.447 18.570 19.000 0.028 0.000 0.902 787 A HN 0.255 nan 8.150 nan 0.000 0.499 788 H N 1.298 120.412 119.070 0.073 0.000 2.815 788 H HA 0.096 4.650 4.556 -0.004 0.000 0.350 788 H C -1.542 173.849 175.328 0.105 0.000 1.080 788 H CA -1.020 55.091 56.048 0.104 0.000 1.433 788 H CB 1.356 31.219 29.762 0.169 0.000 1.432 788 H HN 0.082 nan 8.280 nan 0.000 0.592 789 P HA -0.211 nan 4.420 nan 0.000 0.221 789 P C 1.299 178.725 177.300 0.211 0.000 1.145 789 P CA 1.119 64.243 63.100 0.039 0.000 0.795 789 P CB -0.141 31.521 31.700 -0.063 0.000 0.775 790 Y N 2.211 122.719 120.300 0.347 0.000 2.165 790 Y HA -0.178 4.369 4.550 -0.005 0.000 0.286 790 Y C 2.127 178.121 175.900 0.157 0.000 1.155 790 Y CA 1.757 59.988 58.100 0.218 0.000 1.164 790 Y CB -0.895 37.652 38.460 0.145 0.000 0.978 790 Y HN -0.123 nan 8.280 nan 0.000 0.513 791 V N -2.648 117.327 119.914 0.101 0.000 3.354 791 V HA 0.013 4.131 4.120 -0.004 0.000 0.258 791 V C 1.619 177.699 176.094 -0.024 0.000 1.159 791 V CA 1.079 63.363 62.300 -0.027 0.000 1.125 791 V CB 0.055 31.930 31.823 0.087 0.000 0.774 791 V HN 0.288 nan 8.190 nan 0.000 0.464 792 Q N 0.599 120.412 119.800 0.023 0.000 2.304 792 Q HA 0.445 4.783 4.340 -0.004 0.000 0.204 792 Q C 0.882 176.886 176.000 0.006 0.000 0.936 792 Q CA 0.556 56.367 55.803 0.014 0.000 0.878 792 Q CB 0.678 29.430 28.738 0.024 0.000 0.983 792 Q HN 0.606 nan 8.270 nan 0.000 0.516 793 I N 1.637 122.214 120.570 0.011 0.000 2.474 793 I HA 0.074 4.242 4.170 -0.004 0.000 0.287 793 I C 0.000 176.126 176.117 0.014 0.000 1.048 793 I CA 0.382 61.690 61.300 0.014 0.000 1.383 793 I CB 0.773 38.785 38.000 0.019 0.000 1.412 793 I HN 0.161 nan 8.210 nan 0.000 0.531 794 Q N 0.000 119.811 119.800 0.019 0.000 2.315 794 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 794 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 794 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 794 Q HN 0.000 nan 8.270 nan 0.000 0.481