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 3gfw_1_A DATA FIRST_RESID 515 DATA SEQUENCE FQSMSVKGRI YSILKQIGSG GSSKVFQVLN EKKQIYAIKY VNLEEADNQT DATA SEQUENCE LDSYRNEIAY LNKLQQHSDK IIRLYDYEIT DQYIYMVMEC GNIDLNSWLK DATA SEQUENCE KKKSIDPWER KSYWKNMLEA VHTIHQHGIV HSDLKPANFL IVDGMLKLID DATA SEQUENCE FGIAXXXXXX XXXXXXXXXX GTVNYMPPEA IKDXXXXXXX XXXXSKISPK DATA SEQUENCE SDVWSLGCIL YYMTYGKTPF QQIINQISKL HAIIDPNHEI EFPDIPEKDL DATA SEQUENCE QDVLKCCLKR DPKQRISIPE LLAHPYVQIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 515 F HA 0.000 nan 4.527 nan 0.000 0.279 515 F C 0.000 175.768 175.800 -0.053 0.000 0.967 515 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 515 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 516 Q N 0.247 119.997 119.800 -0.083 0.000 2.626 516 Q HA 0.744 5.079 4.340 -0.008 0.000 0.300 516 Q C -0.815 175.101 176.000 -0.140 0.000 0.988 516 Q CA -0.081 55.659 55.803 -0.106 0.000 0.761 516 Q CB 2.251 30.918 28.738 -0.119 0.000 1.494 516 Q HN 0.431 nan 8.270 nan 0.000 0.439 517 S N 0.026 115.640 115.700 -0.142 0.000 2.726 517 S HA 0.867 5.332 4.470 -0.008 0.000 0.308 517 S C -1.220 173.269 174.600 -0.185 0.000 1.115 517 S CA -0.584 57.535 58.200 -0.135 0.000 0.965 517 S CB 1.046 64.195 63.200 -0.086 0.000 1.145 517 S HN 0.575 nan 8.310 nan 0.000 0.532 518 M N 1.539 121.052 119.600 -0.146 0.000 2.520 518 M HA 0.378 4.853 4.480 -0.008 0.000 0.283 518 M C -1.278 175.002 176.300 -0.032 0.000 1.237 518 M CA -0.527 54.661 55.300 -0.186 0.000 0.885 518 M CB 2.400 34.775 32.600 -0.374 0.000 1.727 518 M HN 0.558 nan 8.290 nan 0.000 0.468 519 S N 1.425 117.122 115.700 -0.005 0.000 2.502 519 S HA 0.836 5.301 4.470 -0.008 0.000 0.304 519 S C -1.543 173.171 174.600 0.191 0.000 1.097 519 S CA -0.550 57.715 58.200 0.108 0.000 1.045 519 S CB 1.170 64.421 63.200 0.085 0.000 1.019 519 S HN 0.479 nan 8.310 nan 0.000 0.481 520 V N 6.326 126.396 119.914 0.261 0.000 2.447 520 V HA 0.530 4.645 4.120 -0.008 0.000 0.292 520 V C -0.657 175.572 176.094 0.224 0.000 1.021 520 V CA -1.032 61.438 62.300 0.283 0.000 0.850 520 V CB 1.502 33.428 31.823 0.172 0.000 1.005 520 V HN 0.994 nan 8.190 nan 0.000 0.426 521 K N 3.739 124.249 120.400 0.183 0.000 3.278 521 K HA -0.240 4.075 4.320 -0.008 0.000 0.270 521 K C 1.166 177.814 176.600 0.079 0.000 0.955 521 K CA 0.958 57.309 56.287 0.107 0.000 0.723 521 K CB -1.597 30.942 32.500 0.064 0.000 1.382 521 K HN 1.801 nan 8.250 nan 0.000 0.461 522 G N -0.367 108.482 108.800 0.082 0.000 2.205 522 G HA2 -0.355 3.600 3.960 -0.008 0.000 0.261 522 G HA3 -0.355 3.600 3.960 -0.008 0.000 0.261 522 G C 0.030 174.941 174.900 0.019 0.000 0.980 522 G CA 0.647 45.773 45.100 0.044 0.000 0.632 522 G HN 0.419 nan 8.290 nan 0.000 0.533 523 R N -0.360 120.161 120.500 0.034 0.000 2.514 523 R HA 0.650 4.985 4.340 -0.008 0.000 0.301 523 R C -0.465 175.776 176.300 -0.098 0.000 0.962 523 R CA -0.883 55.176 56.100 -0.068 0.000 0.882 523 R CB 1.413 31.639 30.300 -0.123 0.000 1.143 523 R HN 0.167 nan 8.270 nan 0.000 0.452 524 I N 2.627 123.067 120.570 -0.217 0.000 2.440 524 I HA 0.232 4.397 4.170 -0.008 0.000 0.294 524 I C -0.591 175.285 176.117 -0.401 0.000 0.995 524 I CA -0.169 61.028 61.300 -0.173 0.000 1.306 524 I CB 0.540 38.468 38.000 -0.120 0.000 1.407 524 I HN 0.379 nan 8.210 nan 0.000 0.501 525 Y N 3.030 123.275 120.300 -0.091 0.000 2.425 525 Y HA 0.470 5.015 4.550 -0.008 0.000 0.344 525 Y C 0.070 175.911 175.900 -0.098 0.000 0.969 525 Y CA -0.810 57.242 58.100 -0.081 0.000 1.052 525 Y CB 1.955 40.355 38.460 -0.100 0.000 1.215 525 Y HN 0.422 nan 8.280 nan 0.000 0.451 526 S N 3.749 119.483 115.700 0.058 0.000 2.525 526 S HA 0.482 4.947 4.470 -0.008 0.000 0.278 526 S C -0.278 174.324 174.600 0.004 0.000 1.234 526 S CA -0.656 57.545 58.200 0.001 0.000 1.058 526 S CB 0.409 63.606 63.200 -0.006 0.000 0.983 526 S HN 0.445 nan 8.310 nan 0.000 0.495 527 I N 4.073 124.605 120.570 -0.065 0.000 2.308 527 I HA 0.105 4.270 4.170 -0.008 0.000 0.293 527 I C 1.089 177.197 176.117 -0.014 0.000 1.078 527 I CA -0.161 61.093 61.300 -0.077 0.000 1.292 527 I CB 0.334 38.194 38.000 -0.234 0.000 1.423 527 I HN 0.655 nan 8.210 nan 0.000 0.493 528 L N 6.208 127.451 121.223 0.033 0.000 1.988 528 L HA -0.037 4.298 4.340 -0.008 0.000 0.207 528 L C 0.937 177.840 176.870 0.056 0.000 1.071 528 L CA 1.370 56.234 54.840 0.040 0.000 0.744 528 L CB -0.399 41.689 42.059 0.047 0.000 0.893 528 L HN 0.641 nan 8.230 nan 0.000 0.433 529 K N -0.878 119.581 120.400 0.098 0.000 2.615 529 K HA 0.281 4.596 4.320 -0.008 0.000 0.291 529 K C -1.251 175.473 176.600 0.207 0.000 1.017 529 K CA -0.820 55.541 56.287 0.122 0.000 0.882 529 K CB 1.564 34.112 32.500 0.080 0.000 1.522 529 K HN -0.162 nan 8.250 nan 0.000 0.412 530 Q N 1.675 121.593 119.800 0.196 0.000 2.303 530 Q HA 0.279 4.614 4.340 -0.008 0.000 0.257 530 Q C -0.055 175.954 176.000 0.016 0.000 0.941 530 Q CA -0.412 55.457 55.803 0.110 0.000 0.931 530 Q CB 1.028 29.817 28.738 0.086 0.000 1.215 530 Q HN 0.747 nan 8.270 nan 0.000 0.437 531 I N 2.205 122.758 120.570 -0.029 0.000 2.400 531 I HA 0.211 4.376 4.170 -0.008 0.000 0.248 531 I C 1.037 177.128 176.117 -0.043 0.000 1.109 531 I CA 0.538 61.826 61.300 -0.020 0.000 1.425 531 I CB 0.324 38.315 38.000 -0.015 0.000 1.094 531 I HN 0.628 nan 8.210 nan 0.000 0.425 532 G N -0.184 108.558 108.800 -0.096 0.000 2.733 532 G HA2 0.716 4.671 3.960 -0.008 0.000 0.297 532 G HA3 0.716 4.671 3.960 -0.008 0.000 0.297 532 G C -1.058 173.765 174.900 -0.127 0.000 1.422 532 G CA 0.239 45.286 45.100 -0.087 0.000 0.942 532 G HN 0.228 nan 8.290 nan 0.000 0.510 533 S N -1.161 114.492 115.700 -0.078 0.000 2.786 533 S HA 1.043 5.508 4.470 -0.008 0.000 0.307 533 S C 0.401 174.974 174.600 -0.045 0.000 1.121 533 S CA -0.337 57.825 58.200 -0.064 0.000 0.975 533 S CB 1.951 65.135 63.200 -0.026 0.000 1.220 533 S HN 2.281 nan 8.310 nan 0.000 0.550 534 G N -1.770 107.015 108.800 -0.026 0.000 2.324 534 G HA2 0.580 4.535 3.960 -0.008 0.000 0.293 534 G HA3 0.580 4.535 3.960 -0.008 0.000 0.293 534 G C -0.539 174.357 174.900 -0.007 0.000 1.297 534 G CA 0.098 45.186 45.100 -0.019 0.000 0.853 534 G HN 1.381 nan 8.290 nan 0.000 0.535 535 G N -1.013 107.784 108.800 -0.005 0.000 2.332 535 G HA2 0.687 4.642 3.960 -0.008 0.000 0.310 535 G HA3 0.687 4.642 3.960 -0.008 0.000 0.310 535 G C 0.317 175.211 174.900 -0.009 0.000 1.123 535 G CA 0.861 45.962 45.100 0.003 0.000 0.873 535 G HN 1.687 nan 8.290 nan 0.000 0.460 536 S N 0.558 116.249 115.700 -0.015 0.000 3.158 536 S HA 0.628 5.093 4.470 -0.008 0.000 0.215 536 S C 0.405 174.942 174.600 -0.104 0.000 1.359 536 S CA -0.126 58.059 58.200 -0.025 0.000 0.974 536 S CB 0.040 63.236 63.200 -0.007 0.000 1.336 536 S HN 1.398 nan 8.310 nan 0.000 0.488 537 S N 0.593 116.239 115.700 -0.089 0.000 2.579 537 S HA 0.907 5.372 4.470 -0.008 0.000 0.272 537 S C -1.165 173.388 174.600 -0.079 0.000 1.141 537 S CA -0.499 57.617 58.200 -0.139 0.000 0.843 537 S CB 1.712 64.809 63.200 -0.172 0.000 1.122 537 S HN 0.373 nan 8.310 nan 0.000 0.468 538 K N 0.836 121.190 120.400 -0.076 0.000 2.527 538 K HA 0.732 5.047 4.320 -0.008 0.000 0.260 538 K C -1.551 174.835 176.600 -0.355 0.000 0.937 538 K CA -0.701 55.447 56.287 -0.231 0.000 0.826 538 K CB 1.828 34.142 32.500 -0.310 0.000 1.359 538 K HN 0.820 nan 8.250 nan 0.000 0.434 539 V N 2.686 122.339 119.914 -0.435 0.000 2.448 539 V HA 0.645 4.760 4.120 -0.008 0.000 0.295 539 V C -1.008 174.814 176.094 -0.453 0.000 1.025 539 V CA -0.841 61.256 62.300 -0.338 0.000 0.859 539 V CB 0.811 32.547 31.823 -0.144 0.000 0.988 539 V HN 0.763 nan 8.190 nan 0.000 0.431 540 F N 1.913 121.865 119.950 0.002 0.000 2.458 540 F HA 0.540 5.062 4.527 -0.008 0.000 0.330 540 F C 0.383 176.184 175.800 0.000 0.000 1.082 540 F CA -0.654 57.340 58.000 -0.009 0.000 0.995 540 F CB 1.393 40.368 39.000 -0.042 0.000 1.170 540 F HN 0.384 nan 8.300 nan 0.000 0.478 541 Q N 2.823 122.742 119.800 0.198 0.000 2.279 541 Q HA 0.605 4.940 4.340 -0.008 0.000 0.256 541 Q C -1.112 174.970 176.000 0.136 0.000 0.937 541 Q CA -0.576 55.307 55.803 0.134 0.000 0.933 541 Q CB 1.467 30.260 28.738 0.091 0.000 1.189 541 Q HN 0.721 nan 8.270 nan 0.000 0.417 542 V N 1.516 121.517 119.914 0.144 0.000 3.078 542 V HA 0.644 4.759 4.120 -0.008 0.000 0.311 542 V C -1.283 174.937 176.094 0.210 0.000 1.138 542 V CA -1.077 61.318 62.300 0.158 0.000 1.007 542 V CB 2.141 34.058 31.823 0.157 0.000 1.045 542 V HN 0.713 nan 8.190 nan 0.000 0.432 543 L N 3.390 124.729 121.223 0.194 0.000 2.341 543 L HA 0.562 4.897 4.340 -0.008 0.000 0.278 543 L C -0.160 176.814 176.870 0.173 0.000 1.005 543 L CA -0.564 54.376 54.840 0.167 0.000 0.818 543 L CB 2.117 44.214 42.059 0.064 0.000 1.259 543 L HN 1.084 nan 8.230 nan 0.000 0.418 544 N N 1.661 120.461 118.700 0.167 0.000 2.418 544 N HA 0.006 4.741 4.740 -0.008 0.000 0.283 544 N C 0.663 176.110 175.510 -0.106 0.000 1.267 544 N CA -0.326 52.658 53.050 -0.110 0.000 0.975 544 N CB 0.353 38.783 38.487 -0.095 0.000 1.167 544 N HN 0.684 nan 8.380 nan 0.000 0.581 545 E N -0.425 119.674 120.200 -0.168 0.000 2.150 545 E HA -0.151 4.194 4.350 -0.008 0.000 0.193 545 E C 0.931 177.495 176.600 -0.061 0.000 0.985 545 E CA 1.107 57.442 56.400 -0.108 0.000 0.814 545 E CB -0.225 29.405 29.700 -0.118 0.000 0.752 545 E HN 0.562 nan 8.360 nan 0.000 0.466 546 K N 0.213 120.586 120.400 -0.045 0.000 2.525 546 K HA 0.011 4.326 4.320 -0.008 0.000 0.192 546 K C -0.108 176.481 176.600 -0.018 0.000 1.029 546 K CA 0.356 56.628 56.287 -0.025 0.000 1.029 546 K CB 0.169 32.661 32.500 -0.013 0.000 0.814 546 K HN -0.080 nan 8.250 nan 0.000 0.503 547 K N 0.457 120.848 120.400 -0.015 0.000 3.230 547 K HA -0.175 4.140 4.320 -0.008 0.000 0.285 547 K C -0.449 176.139 176.600 -0.021 0.000 1.196 547 K CA 1.058 57.338 56.287 -0.012 0.000 0.838 547 K CB -2.143 30.346 32.500 -0.017 0.000 1.262 547 K HN 0.552 nan 8.250 nan 0.000 0.492 548 Q N -0.898 118.893 119.800 -0.014 0.000 2.260 548 Q HA 0.613 4.948 4.340 -0.008 0.000 0.242 548 Q C 0.422 176.302 176.000 -0.201 0.000 0.932 548 Q CA -0.430 55.301 55.803 -0.120 0.000 0.891 548 Q CB 1.473 30.139 28.738 -0.120 0.000 1.222 548 Q HN 0.494 nan 8.270 nan 0.000 0.453 549 I N 1.825 122.159 120.570 -0.393 0.000 2.392 549 I HA 0.353 4.518 4.170 -0.008 0.000 0.295 549 I C -1.425 174.345 176.117 -0.579 0.000 0.985 549 I CA -0.506 60.613 61.300 -0.302 0.000 1.221 549 I CB 0.587 38.498 38.000 -0.149 0.000 1.366 549 I HN 0.587 nan 8.210 nan 0.000 0.467 550 Y N 4.676 125.008 120.300 0.053 0.000 2.615 550 Y HA 0.667 5.212 4.550 -0.008 0.000 0.341 550 Y C -0.055 175.873 175.900 0.048 0.000 1.089 550 Y CA -0.888 57.245 58.100 0.055 0.000 1.049 550 Y CB 1.779 40.262 38.460 0.040 0.000 1.296 550 Y HN 0.501 nan 8.280 nan 0.000 0.470 551 A N 2.171 125.128 122.820 0.228 0.000 2.305 551 A HA 0.806 5.121 4.320 -0.008 0.000 0.322 551 A C -1.041 176.605 177.584 0.104 0.000 1.187 551 A CA -0.553 51.564 52.037 0.133 0.000 0.825 551 A CB 0.270 19.322 19.000 0.087 0.000 1.164 551 A HN 0.671 nan 8.150 nan 0.000 0.498 552 I N 2.165 122.779 120.570 0.074 0.000 2.418 552 I HA 0.291 4.456 4.170 -0.008 0.000 0.287 552 I C 0.044 176.216 176.117 0.091 0.000 1.008 552 I CA -0.452 60.867 61.300 0.033 0.000 1.104 552 I CB 1.842 39.799 38.000 -0.071 0.000 1.264 552 I HN 0.748 nan 8.210 nan 0.000 0.438 553 K N 6.755 127.199 120.400 0.073 0.000 2.172 553 K HA 0.338 4.653 4.320 -0.008 0.000 0.276 553 K C -1.557 175.170 176.600 0.212 0.000 1.013 553 K CA -0.384 55.940 56.287 0.063 0.000 0.913 553 K CB 1.283 33.776 32.500 -0.012 0.000 1.055 553 K HN 0.500 nan 8.250 nan 0.000 0.461 554 Y N 3.202 123.555 120.300 0.087 0.000 2.391 554 Y HA 0.494 5.039 4.550 -0.008 0.000 0.341 554 Y C -1.828 174.145 175.900 0.122 0.000 0.965 554 Y CA -0.854 57.387 58.100 0.236 0.000 1.067 554 Y CB 1.500 40.183 38.460 0.372 0.000 1.199 554 Y HN 0.238 nan 8.280 nan 0.000 0.450 555 V N 5.910 125.541 119.914 -0.472 0.000 2.487 555 V HA 0.302 4.417 4.120 -0.008 0.000 0.298 555 V C -0.746 174.996 176.094 -0.586 0.000 1.028 555 V CA -0.954 61.051 62.300 -0.492 0.000 0.860 555 V CB 1.559 33.231 31.823 -0.252 0.000 0.991 555 V HN 0.831 nan 8.190 nan 0.000 0.427 556 N N 4.269 122.656 118.700 -0.521 0.000 2.434 556 N HA 0.376 5.111 4.740 -0.008 0.000 0.272 556 N C 0.241 175.724 175.510 -0.045 0.000 1.040 556 N CA -0.367 52.558 53.050 -0.207 0.000 0.956 556 N CB 1.045 39.495 38.487 -0.061 0.000 1.108 556 N HN 0.643 nan 8.380 nan 0.000 0.481 557 L N 1.940 123.168 121.223 0.008 0.000 2.667 557 L HA 0.255 4.590 4.340 -0.008 0.000 0.232 557 L C 2.297 179.170 176.870 0.006 0.000 1.138 557 L CA 0.261 55.107 54.840 0.011 0.000 0.921 557 L CB -0.933 41.121 42.059 -0.008 0.000 1.180 557 L HN 0.731 nan 8.230 nan 0.000 0.487 558 E N 1.523 121.739 120.200 0.027 0.000 2.086 558 E HA -0.284 4.061 4.350 -0.008 0.000 0.200 558 E C 1.691 178.296 176.600 0.008 0.000 1.012 558 E CA 2.078 58.494 56.400 0.027 0.000 0.812 558 E CB -0.604 29.124 29.700 0.047 0.000 0.743 558 E HN 0.674 nan 8.360 nan 0.000 0.453 559 E N -0.682 119.522 120.200 0.005 0.000 2.609 559 E HA 0.685 5.030 4.350 -0.008 0.000 0.208 559 E C 0.393 176.979 176.600 -0.024 0.000 1.013 559 E CA 0.285 56.682 56.400 -0.006 0.000 1.093 559 E CB 0.092 29.793 29.700 0.003 0.000 1.129 559 E HN 0.958 nan 8.360 nan 0.000 0.450 560 A N 2.165 124.962 122.820 -0.039 0.000 2.260 560 A HA 0.525 4.840 4.320 -0.008 0.000 0.308 560 A C 0.058 177.578 177.584 -0.106 0.000 1.254 560 A CA -0.376 51.609 52.037 -0.086 0.000 0.874 560 A CB 0.314 19.256 19.000 -0.098 0.000 1.153 560 A HN 0.494 nan 8.150 nan 0.000 0.527 561 D N 2.409 122.736 120.400 -0.122 0.000 2.312 561 D HA 0.040 4.675 4.640 -0.008 0.000 0.248 561 D C 0.165 176.385 176.300 -0.134 0.000 1.086 561 D CA -0.660 53.276 54.000 -0.107 0.000 0.948 561 D CB 0.702 41.450 40.800 -0.087 0.000 1.162 561 D HN 0.336 nan 8.370 nan 0.000 0.446 562 N N 0.277 118.916 118.700 -0.102 0.000 2.132 562 N HA -0.213 4.522 4.740 -0.008 0.000 0.191 562 N C 1.472 176.911 175.510 -0.118 0.000 1.015 562 N CA 1.005 53.994 53.050 -0.101 0.000 0.864 562 N CB -0.281 38.164 38.487 -0.071 0.000 1.006 562 N HN 0.526 nan 8.380 nan 0.000 0.430 563 Q N 0.766 120.499 119.800 -0.112 0.000 2.016 563 Q HA -0.066 4.269 4.340 -0.008 0.000 0.200 563 Q C 1.619 177.517 176.000 -0.171 0.000 0.978 563 Q CA 1.582 57.320 55.803 -0.109 0.000 0.833 563 Q CB -0.722 27.967 28.738 -0.082 0.000 0.895 563 Q HN 0.347 nan 8.270 nan 0.000 0.427 564 T N 2.348 116.760 114.554 -0.237 0.000 2.624 564 T HA -0.182 4.163 4.350 -0.008 0.000 0.268 564 T C 2.071 176.380 174.700 -0.652 0.000 1.041 564 T CA 1.685 63.516 62.100 -0.449 0.000 1.159 564 T CB -0.454 68.131 68.868 -0.472 0.000 0.863 564 T HN 0.236 nan 8.240 nan 0.000 0.434 565 L N 0.455 121.410 121.223 -0.447 0.000 2.042 565 L HA -0.158 4.178 4.340 -0.008 0.000 0.210 565 L C 2.563 179.319 176.870 -0.191 0.000 1.076 565 L CA 1.605 56.246 54.840 -0.331 0.000 0.749 565 L CB -0.502 41.446 42.059 -0.185 0.000 0.893 565 L HN 0.270 nan 8.230 nan 0.000 0.432 566 D N -0.804 119.508 120.400 -0.148 0.000 2.144 566 D HA -0.181 4.454 4.640 -0.008 0.000 0.200 566 D C 2.312 178.588 176.300 -0.040 0.000 0.978 566 D CA 1.259 55.212 54.000 -0.077 0.000 0.833 566 D CB 0.154 40.917 40.800 -0.061 0.000 0.961 566 D HN 0.275 nan 8.370 nan 0.000 0.470 567 S N -0.681 114.982 115.700 -0.063 0.000 2.359 567 S HA -0.250 4.215 4.470 -0.008 0.000 0.224 567 S C 1.982 176.673 174.600 0.151 0.000 1.035 567 S CA 0.953 59.168 58.200 0.026 0.000 1.018 567 S CB -0.824 62.380 63.200 0.008 0.000 0.876 567 S HN 0.277 nan 8.310 nan 0.000 0.448 568 Y N 2.074 122.338 120.300 -0.060 0.000 2.200 568 Y HA 0.142 4.687 4.550 -0.009 0.000 0.290 568 Y C 2.799 178.638 175.900 -0.101 0.000 1.137 568 Y CA 0.725 58.774 58.100 -0.085 0.000 1.163 568 Y CB -1.022 37.380 38.460 -0.097 0.000 0.988 568 Y HN 0.302 nan 8.280 nan 0.000 0.518 569 R N 0.047 120.586 120.500 0.065 0.000 2.120 569 R HA -0.155 4.180 4.340 -0.008 0.000 0.234 569 R C 2.163 178.447 176.300 -0.028 0.000 1.123 569 R CA 1.192 57.277 56.100 -0.024 0.000 0.975 569 R CB -0.338 29.940 30.300 -0.038 0.000 0.866 569 R HN 0.430 nan 8.270 nan 0.000 0.446 570 N N 0.714 119.426 118.700 0.022 0.000 2.109 570 N HA -0.207 4.528 4.740 -0.008 0.000 0.188 570 N C 1.796 177.387 175.510 0.135 0.000 1.034 570 N CA 1.231 54.315 53.050 0.056 0.000 0.846 570 N CB 0.130 38.682 38.487 0.109 0.000 1.010 570 N HN 0.157 nan 8.380 nan 0.000 0.425 571 E N 0.963 121.239 120.200 0.126 0.000 2.070 571 E HA -0.162 4.183 4.350 -0.008 0.000 0.197 571 E C 2.034 178.632 176.600 -0.003 0.000 1.004 571 E CA 1.335 57.791 56.400 0.093 0.000 0.805 571 E CB -0.211 29.476 29.700 -0.021 0.000 0.744 571 E HN 0.413 nan 8.360 nan 0.000 0.451 572 I N 0.650 121.170 120.570 -0.084 0.000 2.264 572 I HA -0.303 3.862 4.170 -0.008 0.000 0.248 572 I C 2.426 178.485 176.117 -0.096 0.000 1.111 572 I CA 1.118 62.316 61.300 -0.170 0.000 1.382 572 I CB -0.361 37.434 38.000 -0.341 0.000 1.060 572 I HN 0.262 nan 8.210 nan 0.000 0.418 573 A N -0.040 122.737 122.820 -0.072 0.000 1.902 573 A HA -0.228 4.087 4.320 -0.008 0.000 0.217 573 A C 2.191 179.746 177.584 -0.047 0.000 1.181 573 A CA 1.546 53.527 52.037 -0.093 0.000 0.623 573 A CB -0.983 17.896 19.000 -0.200 0.000 0.818 573 A HN 0.428 nan 8.150 nan 0.000 0.443 574 Y N -1.354 118.989 120.300 0.072 0.000 2.220 574 Y HA -0.096 4.450 4.550 -0.008 0.000 0.291 574 Y C 2.260 178.317 175.900 0.261 0.000 1.129 574 Y CA 0.882 59.078 58.100 0.160 0.000 1.161 574 Y CB -0.132 38.492 38.460 0.274 0.000 0.997 574 Y HN 0.324 nan 8.280 nan 0.000 0.522 575 L N 0.923 122.324 121.223 0.296 0.000 2.043 575 L HA -0.292 4.043 4.340 -0.008 0.000 0.212 575 L C 1.938 178.867 176.870 0.099 0.000 1.075 575 L CA 1.820 56.703 54.840 0.071 0.000 0.752 575 L CB -1.059 40.894 42.059 -0.177 0.000 0.891 575 L HN 0.289 nan 8.230 nan 0.000 0.432 576 N N -0.886 117.870 118.700 0.095 0.000 2.142 576 N HA -0.227 4.508 4.740 -0.008 0.000 0.186 576 N C 2.004 177.571 175.510 0.095 0.000 1.023 576 N CA 1.184 54.295 53.050 0.102 0.000 0.852 576 N CB 0.038 38.613 38.487 0.146 0.000 0.998 576 N HN 0.395 nan 8.380 nan 0.000 0.424 577 K N 0.953 121.409 120.400 0.093 0.000 2.001 577 K HA -0.033 4.282 4.320 -0.008 0.000 0.208 577 K C 2.113 178.778 176.600 0.108 0.000 1.048 577 K CA 0.777 57.115 56.287 0.084 0.000 0.932 577 K CB -0.076 32.444 32.500 0.034 0.000 0.715 577 K HN 0.189 nan 8.250 nan 0.000 0.437 578 L N 1.331 122.592 121.223 0.064 0.000 2.456 578 L HA -0.166 4.169 4.340 -0.008 0.000 0.224 578 L C 2.345 179.287 176.870 0.121 0.000 1.148 578 L CA 0.330 55.179 54.840 0.016 0.000 0.825 578 L CB -0.470 41.551 42.059 -0.064 0.000 0.937 578 L HN 0.291 nan 8.230 nan 0.000 0.450 579 Q N 0.475 120.339 119.800 0.106 0.000 2.007 579 Q HA -0.385 3.950 4.340 -0.008 0.000 0.214 579 Q C 2.519 178.558 176.000 0.066 0.000 1.031 579 Q CA 3.061 58.900 55.803 0.060 0.000 0.886 579 Q CB -0.955 27.803 28.738 0.034 0.000 0.992 579 Q HN 0.699 nan 8.270 nan 0.000 0.415 580 Q N 0.592 120.438 119.800 0.077 0.000 2.173 580 Q HA -0.232 4.103 4.340 -0.008 0.000 0.208 580 Q C 1.784 177.747 176.000 -0.061 0.000 0.989 580 Q CA 2.441 58.234 55.803 -0.016 0.000 0.872 580 Q CB -1.165 27.521 28.738 -0.087 0.000 0.909 580 Q HN 0.750 nan 8.270 nan 0.000 0.420 581 H N -1.054 118.023 119.070 0.012 0.000 2.551 581 H HA 0.473 5.024 4.556 -0.008 0.000 0.266 581 H C 0.199 175.538 175.328 0.019 0.000 0.964 581 H CA 0.885 56.947 56.048 0.024 0.000 1.180 581 H CB 0.828 30.610 29.762 0.032 0.000 1.408 581 H HN 0.487 nan 8.280 nan 0.000 0.563 582 S N 0.200 115.964 115.700 0.107 0.000 2.586 582 S HA 0.031 4.496 4.470 -0.008 0.000 0.296 582 S C -0.586 174.043 174.600 0.049 0.000 1.120 582 S CA -0.746 57.496 58.200 0.070 0.000 0.927 582 S CB 0.688 63.929 63.200 0.069 0.000 1.114 582 S HN 0.350 nan 8.310 nan 0.000 0.453 583 D N 3.261 123.683 120.400 0.036 0.000 2.363 583 D HA 0.035 4.670 4.640 -0.008 0.000 0.226 583 D C 0.804 177.122 176.300 0.029 0.000 1.020 583 D CA 0.164 54.181 54.000 0.027 0.000 0.892 583 D CB 0.133 40.948 40.800 0.024 0.000 0.900 583 D HN 0.310 nan 8.370 nan 0.000 0.531 584 K N 0.349 120.771 120.400 0.037 0.000 2.458 584 K HA 0.168 4.483 4.320 -0.008 0.000 0.194 584 K C 0.444 177.083 176.600 0.066 0.000 1.024 584 K CA -0.182 56.132 56.287 0.044 0.000 1.108 584 K CB 0.579 33.103 32.500 0.039 0.000 0.846 584 K HN 0.307 nan 8.250 nan 0.000 0.518 585 I N 1.356 121.963 120.570 0.063 0.000 2.412 585 I HA 0.172 4.337 4.170 -0.008 0.000 0.296 585 I C 0.644 176.776 176.117 0.025 0.000 0.987 585 I CA -1.801 59.545 61.300 0.078 0.000 1.180 585 I CB 0.860 38.939 38.000 0.131 0.000 1.340 585 I HN -0.121 nan 8.210 nan 0.000 0.455 586 I N 6.392 126.957 120.570 -0.007 0.000 2.880 586 I HA -0.086 4.079 4.170 -0.008 0.000 0.296 586 I C 0.720 176.791 176.117 -0.077 0.000 1.220 586 I CA 0.440 61.716 61.300 -0.040 0.000 1.435 586 I CB 0.052 38.014 38.000 -0.064 0.000 1.339 586 I HN 0.399 nan 8.210 nan 0.000 0.583 587 R N 6.516 126.944 120.500 -0.119 0.000 2.340 587 R HA 0.358 4.693 4.340 -0.008 0.000 0.300 587 R C -0.982 175.123 176.300 -0.325 0.000 1.069 587 R CA -0.794 55.125 56.100 -0.301 0.000 0.984 587 R CB 0.553 30.508 30.300 -0.575 0.000 1.003 587 R HN 0.511 nan 8.270 nan 0.000 0.459 588 L N 3.787 124.836 121.223 -0.288 0.000 2.294 588 L HA 0.278 4.613 4.340 -0.008 0.000 0.283 588 L C -0.315 176.449 176.870 -0.175 0.000 1.015 588 L CA -0.090 54.661 54.840 -0.148 0.000 0.831 588 L CB 0.945 42.994 42.059 -0.017 0.000 1.217 588 L HN 0.538 nan 8.230 nan 0.000 0.420 589 Y N 1.681 122.008 120.300 0.046 0.000 2.436 589 Y HA 0.355 4.900 4.550 -0.008 0.000 0.288 589 Y C 0.632 176.516 175.900 -0.026 0.000 1.112 589 Y CA -0.137 57.972 58.100 0.015 0.000 1.220 589 Y CB 0.477 38.932 38.460 -0.008 0.000 1.073 589 Y HN 0.552 nan 8.280 nan 0.000 0.552 590 D N -2.454 118.020 120.400 0.124 0.000 2.710 590 D HA 0.248 4.883 4.640 -0.008 0.000 0.276 590 D C -1.851 174.510 176.300 0.102 0.000 1.267 590 D CA -0.595 53.413 54.000 0.013 0.000 0.772 590 D CB 1.501 42.306 40.800 0.009 0.000 1.299 590 D HN -0.108 nan 8.370 nan 0.000 0.421 591 Y N -0.989 119.350 120.300 0.066 0.000 2.604 591 Y HA 0.652 5.198 4.550 -0.008 0.000 0.331 591 Y C -1.583 174.380 175.900 0.105 0.000 1.158 591 Y CA -0.991 57.161 58.100 0.086 0.000 1.056 591 Y CB 1.187 39.681 38.460 0.057 0.000 1.330 591 Y HN 0.214 nan 8.280 nan 0.000 0.457 592 E N 3.255 123.698 120.200 0.405 0.000 2.224 592 E HA 0.656 5.001 4.350 -0.008 0.000 0.265 592 E C -2.051 174.693 176.600 0.239 0.000 0.878 592 E CA -0.963 55.619 56.400 0.304 0.000 0.759 592 E CB 2.130 32.014 29.700 0.306 0.000 1.164 592 E HN 0.830 nan 8.360 nan 0.000 0.414 593 I N 4.373 125.030 120.570 0.145 0.000 2.447 593 I HA 0.445 4.610 4.170 -0.008 0.000 0.287 593 I C -0.639 175.379 176.117 -0.165 0.000 1.023 593 I CA -0.117 61.171 61.300 -0.020 0.000 1.083 593 I CB 1.667 39.673 38.000 0.010 0.000 1.245 593 I HN 0.730 nan 8.210 nan 0.000 0.434 594 T N 1.184 115.489 114.554 -0.415 0.000 2.724 594 T HA 0.414 4.759 4.350 -0.008 0.000 0.274 594 T C 0.405 174.910 174.700 -0.326 0.000 0.984 594 T CA -0.498 61.356 62.100 -0.410 0.000 1.024 594 T CB 1.259 69.763 68.868 -0.606 0.000 1.320 594 T HN 0.459 nan 8.240 nan 0.000 0.555 595 D N -0.006 120.247 120.400 -0.245 0.000 2.269 595 D HA 0.034 4.669 4.640 -0.008 0.000 0.208 595 D C 1.883 178.098 176.300 -0.142 0.000 0.963 595 D CA 1.043 54.950 54.000 -0.155 0.000 0.864 595 D CB 0.040 40.779 40.800 -0.102 0.000 0.936 595 D HN 0.529 nan 8.370 nan 0.000 0.505 596 Q N -0.914 118.762 119.800 -0.208 0.000 2.297 596 Q HA 0.100 4.435 4.340 -0.008 0.000 0.203 596 Q C -0.177 175.841 176.000 0.030 0.000 0.931 596 Q CA 0.482 56.251 55.803 -0.056 0.000 0.885 596 Q CB 0.264 29.042 28.738 0.066 0.000 0.991 596 Q HN 0.423 nan 8.270 nan 0.000 0.498 597 Y N -2.892 117.380 120.300 -0.046 0.000 2.656 597 Y HA 0.645 5.190 4.550 -0.008 0.000 0.334 597 Y C -1.203 174.619 175.900 -0.131 0.000 1.179 597 Y CA -2.015 56.035 58.100 -0.083 0.000 1.050 597 Y CB 0.839 39.298 38.460 -0.001 0.000 1.308 597 Y HN -0.222 nan 8.280 nan 0.000 0.456 598 I N 2.152 122.797 120.570 0.125 0.000 2.562 598 I HA 0.413 4.578 4.170 -0.008 0.000 0.301 598 I C -1.385 174.911 176.117 0.298 0.000 1.003 598 I CA -1.119 60.255 61.300 0.123 0.000 1.127 598 I CB 1.642 39.653 38.000 0.019 0.000 1.304 598 I HN 0.493 nan 8.210 nan 0.000 0.446 599 Y N 5.064 125.544 120.300 0.301 0.000 2.361 599 Y HA 0.560 5.105 4.550 -0.008 0.000 0.337 599 Y C -0.321 175.675 175.900 0.159 0.000 0.965 599 Y CA -1.395 56.838 58.100 0.221 0.000 1.091 599 Y CB 1.824 40.392 38.460 0.180 0.000 1.182 599 Y HN 0.327 nan 8.280 nan 0.000 0.450 600 M N 3.791 123.544 119.600 0.256 0.000 2.243 600 M HA 0.509 4.984 4.480 -0.008 0.000 0.324 600 M C -1.043 175.308 176.300 0.085 0.000 1.031 600 M CA -0.988 54.413 55.300 0.170 0.000 0.949 600 M CB 2.029 34.678 32.600 0.081 0.000 1.615 600 M HN 0.224 nan 8.290 nan 0.000 0.430 601 V N 4.987 124.939 119.914 0.064 0.000 2.318 601 V HA 0.449 4.564 4.120 -0.008 0.000 0.271 601 V C -0.140 176.038 176.094 0.142 0.000 1.030 601 V CA -0.098 62.183 62.300 -0.031 0.000 0.844 601 V CB 0.873 32.576 31.823 -0.200 0.000 1.015 601 V HN 0.901 nan 8.190 nan 0.000 0.460 602 M N 2.351 122.066 119.600 0.192 0.000 2.761 602 M HA 0.479 4.954 4.480 -0.008 0.000 0.305 602 M C 0.116 176.691 176.300 0.459 0.000 1.235 602 M CA -0.644 54.804 55.300 0.247 0.000 0.850 602 M CB 2.168 34.826 32.600 0.097 0.000 1.744 602 M HN 0.542 nan 8.290 nan 0.000 0.480 603 E N 0.542 120.982 120.200 0.400 0.000 2.465 603 E HA 0.001 4.346 4.350 -0.008 0.000 0.260 603 E C -1.310 175.406 176.600 0.193 0.000 0.980 603 E CA -0.129 56.500 56.400 0.381 0.000 0.927 603 E CB 0.744 30.562 29.700 0.197 0.000 0.934 603 E HN 0.602 nan 8.360 nan 0.000 0.459 604 C N 4.980 124.362 119.300 0.138 0.000 2.394 604 C HA 0.540 4.995 4.460 -0.008 0.000 0.362 604 C C 0.818 175.831 174.990 0.039 0.000 1.268 604 C CA -0.187 58.874 59.018 0.072 0.000 1.828 604 C CB -0.948 26.818 27.740 0.042 0.000 2.442 604 C HN 0.780 nan 8.230 nan 0.000 0.549 605 G N 4.692 113.510 108.800 0.029 0.000 2.572 605 G HA2 0.182 4.137 3.960 -0.008 0.000 0.261 605 G HA3 0.182 4.137 3.960 -0.008 0.000 0.261 605 G C 0.483 175.390 174.900 0.012 0.000 1.197 605 G CA -0.381 44.725 45.100 0.011 0.000 0.870 605 G HN 0.908 nan 8.290 nan 0.000 0.548 606 N N -0.915 117.787 118.700 0.003 0.000 2.290 606 N HA 0.196 4.931 4.740 -0.008 0.000 0.179 606 N C 0.443 175.974 175.510 0.036 0.000 1.016 606 N CA 0.507 53.567 53.050 0.017 0.000 0.871 606 N CB 0.411 38.904 38.487 0.010 0.000 0.987 606 N HN 0.462 nan 8.380 nan 0.000 0.431 607 I N -0.001 120.584 120.570 0.024 0.000 2.739 607 I HA 0.003 4.168 4.170 -0.008 0.000 0.295 607 I C -1.856 174.282 176.117 0.035 0.000 1.677 607 I CA -0.914 60.422 61.300 0.060 0.000 0.976 607 I CB 1.602 39.685 38.000 0.139 0.000 1.430 607 I HN -0.023 nan 8.210 nan 0.000 0.525 608 D N 5.783 126.221 120.400 0.065 0.000 2.294 608 D HA 0.107 4.742 4.640 -0.008 0.000 0.250 608 D C 0.808 177.171 176.300 0.105 0.000 1.058 608 D CA -0.607 53.428 54.000 0.059 0.000 0.950 608 D CB 2.167 43.003 40.800 0.059 0.000 1.158 608 D HN 0.549 nan 8.370 nan 0.000 0.453 609 L N 1.837 123.111 121.223 0.085 0.000 2.079 609 L HA -0.212 4.123 4.340 -0.008 0.000 0.210 609 L C 1.825 178.824 176.870 0.215 0.000 1.081 609 L CA 1.848 56.757 54.840 0.115 0.000 0.752 609 L CB -1.226 40.869 42.059 0.060 0.000 0.896 609 L HN 0.535 nan 8.230 nan 0.000 0.433 610 N N -1.204 117.600 118.700 0.174 0.000 2.171 610 N HA -0.143 4.593 4.740 -0.008 0.000 0.184 610 N C 1.854 177.464 175.510 0.166 0.000 1.021 610 N CA 1.512 54.671 53.050 0.181 0.000 0.854 610 N CB -0.130 38.456 38.487 0.165 0.000 0.994 610 N HN 0.375 nan 8.380 nan 0.000 0.426 611 S N -0.572 115.220 115.700 0.154 0.000 2.359 611 S HA -0.164 4.301 4.470 -0.008 0.000 0.224 611 S C 1.540 176.231 174.600 0.150 0.000 1.035 611 S CA 1.243 59.523 58.200 0.134 0.000 1.018 611 S CB -0.680 62.595 63.200 0.126 0.000 0.876 611 S HN 0.588 nan 8.310 nan 0.000 0.448 612 W N 2.233 123.545 121.300 0.020 0.000 2.358 612 W HA -0.037 4.617 4.660 -0.009 0.000 0.303 612 W C 1.769 178.289 176.519 0.002 0.000 1.208 612 W CA 1.096 58.451 57.345 0.016 0.000 1.274 612 W CB -0.368 29.100 29.460 0.013 0.000 1.138 612 W HN 0.186 nan 8.180 nan 0.000 0.515 613 L N 0.173 121.440 121.223 0.072 0.000 2.072 613 L HA -0.169 4.167 4.340 -0.008 0.000 0.205 613 L C 2.529 179.293 176.870 -0.177 0.000 1.079 613 L CA 1.342 56.076 54.840 -0.177 0.000 0.752 613 L CB -1.009 40.902 42.059 -0.248 0.000 0.906 613 L HN -0.125 nan 8.230 nan 0.000 0.436 614 K N 0.831 121.217 120.400 -0.022 0.000 2.089 614 K HA -0.236 4.079 4.320 -0.008 0.000 0.210 614 K C 2.014 178.591 176.600 -0.039 0.000 1.048 614 K CA 2.161 58.468 56.287 0.033 0.000 0.926 614 K CB -0.155 32.394 32.500 0.082 0.000 0.714 614 K HN 0.282 nan 8.250 nan 0.000 0.448 615 K N 1.475 121.812 120.400 -0.104 0.000 2.410 615 K HA 0.094 4.409 4.320 -0.008 0.000 0.200 615 K C 0.171 176.623 176.600 -0.248 0.000 1.023 615 K CA 0.161 56.369 56.287 -0.132 0.000 1.149 615 K CB 0.309 32.755 32.500 -0.089 0.000 0.859 615 K HN -0.055 nan 8.250 nan 0.000 0.514 616 K N 0.157 120.347 120.400 -0.349 0.000 2.182 616 K HA 0.520 4.835 4.320 -0.008 0.000 0.262 616 K C 1.099 177.556 176.600 -0.237 0.000 0.957 616 K CA 0.355 56.390 56.287 -0.419 0.000 0.842 616 K CB 1.749 33.792 32.500 -0.763 0.000 1.099 616 K HN 0.036 nan 8.250 nan 0.000 0.438 617 K N 0.868 121.164 120.400 -0.173 0.000 2.356 617 K HA 0.148 4.463 4.320 -0.008 0.000 0.195 617 K C 0.525 177.074 176.600 -0.085 0.000 1.037 617 K CA 1.328 57.555 56.287 -0.099 0.000 1.014 617 K CB -0.081 32.378 32.500 -0.069 0.000 0.815 617 K HN 0.820 nan 8.250 nan 0.000 0.507 618 S N -1.805 113.829 115.700 -0.110 0.000 2.655 618 S HA 0.714 5.179 4.470 -0.008 0.000 0.266 618 S C -1.394 173.150 174.600 -0.093 0.000 1.149 618 S CA -0.751 57.399 58.200 -0.083 0.000 0.818 618 S CB 0.821 63.992 63.200 -0.049 0.000 1.130 618 S HN 0.220 nan 8.310 nan 0.000 0.476 619 I N 1.109 121.652 120.570 -0.044 0.000 2.730 619 I HA 0.381 4.546 4.170 -0.008 0.000 0.298 619 I C -1.131 175.010 176.117 0.040 0.000 1.089 619 I CA -0.643 60.668 61.300 0.018 0.000 1.041 619 I CB 2.067 40.110 38.000 0.072 0.000 1.235 619 I HN 0.828 nan 8.210 nan 0.000 0.423 620 D N 6.994 127.444 120.400 0.084 0.000 2.450 620 D HA 0.068 4.703 4.640 -0.008 0.000 0.247 620 D C -1.726 174.629 176.300 0.092 0.000 1.162 620 D CA -1.258 52.796 54.000 0.091 0.000 0.879 620 D CB 1.286 42.165 40.800 0.132 0.000 1.163 620 D HN 0.150 nan 8.370 nan 0.000 0.472 621 P HA -0.097 nan 4.420 nan 0.000 0.217 621 P C 0.983 178.352 177.300 0.115 0.000 1.148 621 P CA 0.954 64.103 63.100 0.081 0.000 0.828 621 P CB -0.006 31.740 31.700 0.077 0.000 0.783 622 W N 0.802 122.069 121.300 -0.054 0.000 2.443 622 W HA -0.049 4.606 4.660 -0.008 0.000 0.296 622 W C 2.385 178.821 176.519 -0.139 0.000 1.202 622 W CA 1.255 58.551 57.345 -0.081 0.000 1.312 622 W CB -0.312 29.105 29.460 -0.070 0.000 1.120 622 W HN -0.069 nan 8.180 nan 0.000 0.536 623 E N 0.422 120.700 120.200 0.129 0.000 2.051 623 E HA -0.304 4.041 4.350 -0.008 0.000 0.192 623 E C 2.352 178.632 176.600 -0.533 0.000 0.991 623 E CA 1.665 57.928 56.400 -0.229 0.000 0.799 623 E CB -0.362 29.291 29.700 -0.078 0.000 0.748 623 E HN 0.247 nan 8.360 nan 0.000 0.449 624 R N 1.031 121.403 120.500 -0.213 0.000 2.094 624 R HA -0.224 4.111 4.340 -0.008 0.000 0.239 624 R C 2.482 178.745 176.300 -0.062 0.000 1.137 624 R CA 2.177 58.230 56.100 -0.079 0.000 0.943 624 R CB -0.274 30.036 30.300 0.016 0.000 0.850 624 R HN 0.027 nan 8.270 nan 0.000 0.433 625 K N -0.154 120.165 120.400 -0.134 0.000 2.063 625 K HA -0.159 4.156 4.320 -0.008 0.000 0.208 625 K C 2.149 178.576 176.600 -0.288 0.000 1.048 625 K CA 1.888 58.024 56.287 -0.251 0.000 0.928 625 K CB -0.263 31.981 32.500 -0.426 0.000 0.713 625 K HN 0.196 nan 8.250 nan 0.000 0.442 626 S N -0.640 114.764 115.700 -0.493 0.000 2.402 626 S HA -0.111 4.354 4.470 -0.008 0.000 0.229 626 S C 1.765 176.268 174.600 -0.162 0.000 1.021 626 S CA 0.681 58.585 58.200 -0.494 0.000 0.974 626 S CB -0.278 62.406 63.200 -0.860 0.000 0.800 626 S HN 0.401 nan 8.310 nan 0.000 0.484 627 Y N 0.407 120.602 120.300 -0.174 0.000 2.263 627 Y HA 0.039 4.584 4.550 -0.008 0.000 0.292 627 Y C 2.135 177.995 175.900 -0.067 0.000 1.130 627 Y CA -0.228 57.787 58.100 -0.142 0.000 1.179 627 Y CB -1.244 37.134 38.460 -0.136 0.000 0.998 627 Y HN 0.459 nan 8.280 nan 0.000 0.532 628 W N 1.712 122.991 121.300 -0.035 0.000 2.332 628 W HA -0.301 4.353 4.660 -0.009 0.000 0.321 628 W C 1.868 178.334 176.519 -0.089 0.000 1.219 628 W CA 2.110 59.423 57.345 -0.053 0.000 1.277 628 W CB -0.189 29.284 29.460 0.021 0.000 1.161 628 W HN 0.077 nan 8.180 nan 0.000 0.476 629 K N 0.144 120.504 120.400 -0.067 0.000 2.107 629 K HA -0.274 4.041 4.320 -0.008 0.000 0.211 629 K C 1.656 178.145 176.600 -0.184 0.000 1.049 629 K CA 2.281 58.464 56.287 -0.174 0.000 0.927 629 K CB -0.644 31.769 32.500 -0.145 0.000 0.714 629 K HN 0.407 nan 8.250 nan 0.000 0.452 630 N N 0.289 118.909 118.700 -0.133 0.000 2.080 630 N HA -0.117 4.618 4.740 -0.008 0.000 0.189 630 N C 1.968 177.387 175.510 -0.152 0.000 1.036 630 N CA 1.198 54.182 53.050 -0.109 0.000 0.846 630 N CB -0.088 38.357 38.487 -0.070 0.000 1.015 630 N HN 0.123 nan 8.380 nan 0.000 0.423 631 M N 0.893 120.326 119.600 -0.278 0.000 2.082 631 M HA -0.192 4.283 4.480 -0.008 0.000 0.258 631 M C 2.081 178.204 176.300 -0.294 0.000 1.069 631 M CA 1.524 56.619 55.300 -0.342 0.000 1.102 631 M CB -0.492 31.772 32.600 -0.559 0.000 1.336 631 M HN 0.182 nan 8.290 nan 0.000 0.404 632 L N -0.436 120.494 121.223 -0.488 0.000 2.079 632 L HA -0.227 4.108 4.340 -0.008 0.000 0.210 632 L C 2.507 179.265 176.870 -0.187 0.000 1.081 632 L CA 1.408 55.996 54.840 -0.420 0.000 0.752 632 L CB -0.718 41.031 42.059 -0.518 0.000 0.896 632 L HN 0.419 nan 8.230 nan 0.000 0.433 633 E N 0.227 120.351 120.200 -0.127 0.000 2.107 633 E HA -0.201 4.144 4.350 -0.008 0.000 0.191 633 E C 2.224 178.833 176.600 0.016 0.000 0.982 633 E CA 1.006 57.398 56.400 -0.013 0.000 0.809 633 E CB 0.079 29.770 29.700 -0.015 0.000 0.756 633 E HN 0.454 nan 8.360 nan 0.000 0.459 634 A N 0.493 123.318 122.820 0.008 0.000 1.855 634 A HA -0.122 4.193 4.320 -0.008 0.000 0.215 634 A C 2.374 179.934 177.584 -0.040 0.000 1.191 634 A CA 1.408 53.464 52.037 0.032 0.000 0.613 634 A CB -0.654 18.425 19.000 0.132 0.000 0.829 634 A HN 0.214 nan 8.150 nan 0.000 0.442 635 V N -0.234 119.634 119.914 -0.076 0.000 2.453 635 V HA -0.248 3.867 4.120 -0.008 0.000 0.247 635 V C 2.419 178.302 176.094 -0.352 0.000 1.048 635 V CA 1.986 64.141 62.300 -0.242 0.000 1.049 635 V CB -1.055 30.611 31.823 -0.261 0.000 0.672 635 V HN 0.804 nan 8.190 nan 0.000 0.457 636 H N 0.286 119.190 119.070 -0.276 0.000 2.390 636 H HA -0.193 4.357 4.556 -0.009 0.000 0.298 636 H C 2.289 177.565 175.328 -0.086 0.000 1.106 636 H CA 1.946 57.894 56.048 -0.167 0.000 1.297 636 H CB 0.192 29.899 29.762 -0.093 0.000 1.375 636 H HN 0.438 nan 8.280 nan 0.000 0.509 637 T N 1.906 116.378 114.554 -0.137 0.000 2.737 637 T HA -0.125 4.220 4.350 -0.008 0.000 0.265 637 T C 2.201 176.832 174.700 -0.115 0.000 1.038 637 T CA 1.628 63.642 62.100 -0.143 0.000 1.144 637 T CB -0.284 68.536 68.868 -0.080 0.000 0.866 637 T HN 0.581 nan 8.240 nan 0.000 0.434 638 I N -0.486 119.958 120.570 -0.210 0.000 2.252 638 I HA -0.136 4.029 4.170 -0.008 0.000 0.245 638 I C 2.327 178.405 176.117 -0.065 0.000 1.102 638 I CA 1.578 62.696 61.300 -0.304 0.000 1.385 638 I CB -0.859 36.822 38.000 -0.531 0.000 1.064 638 I HN 0.326 nan 8.210 nan 0.000 0.414 639 H N 1.105 120.094 119.070 -0.136 0.000 2.353 639 H HA -0.184 4.368 4.556 -0.008 0.000 0.298 639 H C 2.164 177.424 175.328 -0.114 0.000 1.103 639 H CA 1.670 57.663 56.048 -0.093 0.000 1.293 639 H CB -0.084 29.662 29.762 -0.026 0.000 1.372 639 H HN 0.559 nan 8.280 nan 0.000 0.501 640 Q N 0.031 119.813 119.800 -0.030 0.000 2.364 640 Q HA -0.131 4.204 4.340 -0.008 0.000 0.209 640 Q C 0.797 176.638 176.000 -0.265 0.000 0.977 640 Q CA 0.983 56.689 55.803 -0.161 0.000 0.885 640 Q CB 0.166 28.749 28.738 -0.257 0.000 0.941 640 Q HN 0.670 nan 8.270 nan 0.000 0.464 641 H N -1.802 117.171 119.070 -0.162 0.000 2.520 641 H HA 0.228 4.779 4.556 -0.009 0.000 0.284 641 H C 0.933 176.182 175.328 -0.132 0.000 1.037 641 H CA 0.534 56.496 56.048 -0.142 0.000 1.168 641 H CB 0.848 30.507 29.762 -0.172 0.000 1.497 641 H HN 0.357 nan 8.280 nan 0.000 0.547 642 G N 0.593 109.357 108.800 -0.060 0.000 2.176 642 G HA2 -0.282 3.673 3.960 -0.008 0.000 0.253 642 G HA3 -0.282 3.673 3.960 -0.008 0.000 0.253 642 G C 0.199 175.022 174.900 -0.128 0.000 0.979 642 G CA 0.077 45.129 45.100 -0.080 0.000 0.641 642 G HN 0.338 nan 8.290 nan 0.000 0.530 643 I N 1.161 121.620 120.570 -0.185 0.000 2.395 643 I HA 0.457 4.622 4.170 -0.008 0.000 0.289 643 I C 0.286 176.364 176.117 -0.064 0.000 1.023 643 I CA -0.797 60.368 61.300 -0.226 0.000 1.350 643 I CB 1.697 39.431 38.000 -0.442 0.000 1.409 643 I HN -0.119 nan 8.210 nan 0.000 0.507 644 V N 5.996 125.880 119.914 -0.050 0.000 2.350 644 V HA 0.122 4.237 4.120 -0.008 0.000 0.285 644 V C 0.914 177.068 176.094 0.101 0.000 1.014 644 V CA -0.523 61.799 62.300 0.038 0.000 0.831 644 V CB 1.094 32.890 31.823 -0.044 0.000 1.000 644 V HN 0.748 nan 8.190 nan 0.000 0.433 645 H N 4.449 123.568 119.070 0.083 0.000 2.293 645 H HA -0.136 4.415 4.556 -0.009 0.000 0.300 645 H C 1.949 177.313 175.328 0.060 0.000 1.082 645 H CA 2.196 58.280 56.048 0.060 0.000 1.308 645 H CB 0.316 30.115 29.762 0.061 0.000 1.375 645 H HN 1.018 nan 8.280 nan 0.000 0.495 646 S N -0.458 115.440 115.700 0.330 0.000 3.380 646 S HA -0.245 4.220 4.470 -0.008 0.000 0.300 646 S C -0.064 174.680 174.600 0.239 0.000 1.255 646 S CA 1.543 59.873 58.200 0.217 0.000 0.963 646 S CB -2.061 61.210 63.200 0.119 0.000 1.106 646 S HN 0.637 nan 8.310 nan 0.000 0.629 647 D N 0.277 120.907 120.400 0.383 0.000 3.220 647 D HA 0.408 5.043 4.640 -0.008 0.000 0.309 647 D C -0.387 175.925 176.300 0.019 0.000 1.276 647 D CA -0.349 53.789 54.000 0.231 0.000 0.736 647 D CB 0.165 41.103 40.800 0.230 0.000 1.304 647 D HN 0.574 nan 8.370 nan 0.000 0.582 648 L N 1.520 122.680 121.223 -0.105 0.000 2.331 648 L HA 0.472 4.807 4.340 -0.008 0.000 0.278 648 L C 0.415 177.187 176.870 -0.164 0.000 1.106 648 L CA 0.065 54.745 54.840 -0.267 0.000 0.824 648 L CB 0.930 42.913 42.059 -0.126 0.000 1.142 648 L HN -0.028 nan 8.230 nan 0.000 0.443 649 K N 3.431 123.698 120.400 -0.222 0.000 2.439 649 K HA 0.413 4.728 4.320 -0.008 0.000 0.260 649 K C -2.044 174.492 176.600 -0.107 0.000 1.032 649 K CA -1.534 54.507 56.287 -0.412 0.000 0.882 649 K CB 1.492 33.790 32.500 -0.336 0.000 1.420 649 K HN 0.049 nan 8.250 nan 0.000 0.455 650 P HA -0.177 nan 4.420 nan 0.000 0.216 650 P C 0.737 178.127 177.300 0.150 0.000 1.150 650 P CA 1.289 64.472 63.100 0.138 0.000 0.837 650 P CB 0.101 31.903 31.700 0.170 0.000 0.786 651 A N -0.562 122.292 122.820 0.055 0.000 2.125 651 A HA -0.180 4.135 4.320 -0.008 0.000 0.219 651 A C 1.744 179.320 177.584 -0.013 0.000 1.156 651 A CA 1.486 53.546 52.037 0.038 0.000 0.671 651 A CB -1.618 17.396 19.000 0.023 0.000 0.794 651 A HN 0.241 nan 8.150 nan 0.000 0.459 652 N N -1.638 117.017 118.700 -0.076 0.000 2.521 652 N HA 0.166 4.901 4.740 -0.008 0.000 0.188 652 N C -0.746 174.473 175.510 -0.486 0.000 1.146 652 N CA 0.252 53.140 53.050 -0.271 0.000 0.893 652 N CB 0.027 38.259 38.487 -0.425 0.000 0.975 652 N HN 0.448 nan 8.380 nan 0.000 0.451 653 F N -0.155 119.757 119.950 -0.063 0.000 2.577 653 F HA 0.530 5.052 4.527 -0.009 0.000 0.318 653 F C -0.395 175.344 175.800 -0.101 0.000 1.065 653 F CA -1.044 56.904 58.000 -0.087 0.000 0.929 653 F CB 1.395 40.327 39.000 -0.114 0.000 1.237 653 F HN -0.265 nan 8.300 nan 0.000 0.468 654 L N 2.775 124.052 121.223 0.089 0.000 2.401 654 L HA 0.582 4.917 4.340 -0.008 0.000 0.266 654 L C -0.876 175.938 176.870 -0.093 0.000 0.991 654 L CA -0.601 54.232 54.840 -0.012 0.000 0.818 654 L CB 2.000 44.050 42.059 -0.014 0.000 1.321 654 L HN 0.423 nan 8.230 nan 0.000 0.413 655 I N 4.371 124.846 120.570 -0.159 0.000 2.297 655 I HA 0.356 4.521 4.170 -0.008 0.000 0.291 655 I C -0.740 175.305 176.117 -0.120 0.000 1.033 655 I CA -0.518 60.635 61.300 -0.245 0.000 1.253 655 I CB 1.101 38.857 38.000 -0.407 0.000 1.396 655 I HN 0.155 nan 8.210 nan 0.000 0.476 656 V N 4.325 124.189 119.914 -0.084 0.000 2.325 656 V HA 0.343 4.458 4.120 -0.008 0.000 0.280 656 V C 0.304 176.389 176.094 -0.014 0.000 1.016 656 V CA -0.143 62.139 62.300 -0.031 0.000 0.818 656 V CB 0.823 32.642 31.823 -0.006 0.000 1.019 656 V HN 0.959 nan 8.190 nan 0.000 0.434 657 D N 2.635 123.032 120.400 -0.005 0.000 2.848 657 D HA 0.156 4.791 4.640 -0.008 0.000 0.245 657 D C 1.557 177.872 176.300 0.025 0.000 1.122 657 D CA 1.219 55.228 54.000 0.014 0.000 0.769 657 D CB -1.410 39.401 40.800 0.019 0.000 1.025 657 D HN 2.341 nan 8.370 nan 0.000 0.423 658 G N -1.290 107.526 108.800 0.027 0.000 2.196 658 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.268 658 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.268 658 G C 0.568 175.530 174.900 0.103 0.000 0.975 658 G CA 1.313 46.458 45.100 0.074 0.000 0.648 658 G HN 1.708 nan 8.290 nan 0.000 0.538 659 M N 0.568 120.179 119.600 0.019 0.000 2.393 659 M HA 0.641 5.116 4.480 -0.008 0.000 0.316 659 M C -0.261 175.977 176.300 -0.104 0.000 1.087 659 M CA -0.849 54.452 55.300 0.002 0.000 0.937 659 M CB 1.440 34.044 32.600 0.007 0.000 1.668 659 M HN 0.051 nan 8.290 nan 0.000 0.438 660 L N 4.917 126.050 121.223 -0.150 0.000 2.331 660 L HA 0.405 4.740 4.340 -0.008 0.000 0.278 660 L C -0.516 176.341 176.870 -0.022 0.000 1.106 660 L CA 0.014 54.727 54.840 -0.211 0.000 0.824 660 L CB 0.814 42.667 42.059 -0.343 0.000 1.142 660 L HN 0.688 nan 8.230 nan 0.000 0.443 661 K N 3.956 124.387 120.400 0.051 0.000 2.427 661 K HA 0.402 4.717 4.320 -0.008 0.000 0.252 661 K C -1.239 175.442 176.600 0.134 0.000 0.931 661 K CA -0.980 55.363 56.287 0.094 0.000 0.793 661 K CB 2.821 35.337 32.500 0.027 0.000 1.211 661 K HN 0.246 nan 8.250 nan 0.000 0.426 662 L N 4.663 125.937 121.223 0.084 0.000 2.331 662 L HA 0.266 4.601 4.340 -0.008 0.000 0.278 662 L C 0.514 177.315 176.870 -0.115 0.000 1.106 662 L CA 0.290 55.035 54.840 -0.159 0.000 0.824 662 L CB 0.539 42.543 42.059 -0.092 0.000 1.142 662 L HN 0.771 nan 8.230 nan 0.000 0.443 663 I N 0.313 120.761 120.570 -0.203 0.000 3.854 663 I HA 0.375 4.540 4.170 -0.008 0.000 0.312 663 I C 0.072 176.018 176.117 -0.284 0.000 1.273 663 I CA 0.038 61.225 61.300 -0.189 0.000 1.298 663 I CB 0.096 38.004 38.000 -0.153 0.000 1.071 663 I HN 0.614 nan 8.210 nan 0.000 0.428 664 D N -0.111 120.130 120.400 -0.264 0.000 2.609 664 D HA 0.194 4.829 4.640 -0.008 0.000 0.239 664 D C -1.064 175.193 176.300 -0.071 0.000 1.229 664 D CA -0.506 53.316 54.000 -0.297 0.000 0.808 664 D CB 2.071 42.789 40.800 -0.137 0.000 1.448 664 D HN -0.047 nan 8.370 nan 0.000 0.433 665 F N 0.245 120.067 119.950 -0.213 0.000 2.729 665 F HA 0.369 4.890 4.527 -0.009 0.000 0.315 665 F C 1.778 177.171 175.800 -0.678 0.000 1.102 665 F CA 0.058 57.863 58.000 -0.325 0.000 1.204 665 F CB 0.618 39.486 39.000 -0.219 0.000 1.052 665 F HN 0.754 nan 8.300 nan 0.000 0.551 666 G N 0.723 109.136 108.800 -0.644 0.000 2.162 666 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.260 666 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.260 666 G C 1.142 175.915 174.900 -0.212 0.000 0.976 666 G CA 0.784 45.529 45.100 -0.592 0.000 0.655 666 G HN 0.397 nan 8.290 nan 0.000 0.533 667 I N 0.750 121.250 120.570 -0.116 0.000 2.499 667 I HA 0.357 4.522 4.170 -0.008 0.000 0.243 667 I C 2.290 178.415 176.117 0.012 0.000 1.085 667 I CA 0.789 62.075 61.300 -0.023 0.000 1.422 667 I CB -0.447 37.581 38.000 0.046 0.000 1.165 667 I HN 0.366 nan 8.210 nan 0.000 0.440 686 T N -0.817 113.838 114.554 0.169 0.000 2.739 686 T HA 0.317 4.662 4.350 -0.008 0.000 0.246 686 T C 2.266 177.082 174.700 0.194 0.000 1.058 686 T CA 2.521 64.718 62.100 0.162 0.000 1.184 686 T CB -0.597 68.328 68.868 0.096 0.000 0.887 686 T HN 0.879 nan 8.240 nan 0.000 0.408 687 V N 2.516 122.501 119.914 0.119 0.000 3.078 687 V HA -0.154 3.961 4.120 -0.008 0.000 0.265 687 V C 2.408 178.555 176.094 0.089 0.000 1.122 687 V CA 1.021 63.370 62.300 0.081 0.000 1.141 687 V CB -0.861 30.974 31.823 0.021 0.000 0.735 687 V HN 0.542 nan 8.190 nan 0.000 0.498 688 N N 0.289 119.040 118.700 0.084 0.000 2.104 688 N HA -0.189 4.546 4.740 -0.008 0.000 0.190 688 N C 1.402 176.879 175.510 -0.056 0.000 1.024 688 N CA 1.767 54.775 53.050 -0.070 0.000 0.853 688 N CB -0.219 38.062 38.487 -0.343 0.000 1.008 688 N HN 0.606 nan 8.380 nan 0.000 0.424 689 Y N 0.065 120.493 120.300 0.213 0.000 2.468 689 Y HA 0.303 4.848 4.550 -0.009 0.000 0.268 689 Y C 0.784 176.903 175.900 0.365 0.000 1.177 689 Y CA -0.524 57.754 58.100 0.297 0.000 1.265 689 Y CB 0.040 38.634 38.460 0.223 0.000 1.103 689 Y HN -0.044 nan 8.280 nan 0.000 0.522 690 M N 4.206 124.013 119.600 0.344 0.000 2.162 690 M HA 0.251 4.726 4.480 -0.008 0.000 0.356 690 M C -2.487 173.753 176.300 -0.100 0.000 1.303 690 M CA -2.026 53.358 55.300 0.139 0.000 1.116 690 M CB 0.757 33.382 32.600 0.042 0.000 1.632 690 M HN -0.158 nan 8.290 nan 0.000 0.469 691 P HA 0.189 nan 4.420 nan 0.000 0.274 691 P C -2.577 174.278 177.300 -0.741 0.000 1.231 691 P CA -1.195 61.263 63.100 -1.071 0.000 0.790 691 P CB 0.107 31.503 31.700 -0.506 0.000 0.951 692 P HA -0.124 nan 4.420 nan 0.000 0.223 692 P C 1.200 178.310 177.300 -0.316 0.000 1.151 692 P CA 1.336 64.125 63.100 -0.519 0.000 0.787 692 P CB -0.062 31.339 31.700 -0.498 0.000 0.788 693 E N 0.417 120.448 120.200 -0.282 0.000 2.347 693 E HA -0.055 4.290 4.350 -0.008 0.000 0.196 693 E C 1.657 178.180 176.600 -0.129 0.000 1.008 693 E CA 0.968 57.270 56.400 -0.163 0.000 0.852 693 E CB -0.778 28.855 29.700 -0.112 0.000 0.783 693 E HN 0.170 nan 8.360 nan 0.000 0.505 694 A N 1.026 123.758 122.820 -0.146 0.000 2.072 694 A HA 0.160 4.475 4.320 -0.008 0.000 0.216 694 A C 2.130 179.655 177.584 -0.097 0.000 1.156 694 A CA 0.225 52.204 52.037 -0.097 0.000 0.701 694 A CB -0.253 18.701 19.000 -0.077 0.000 0.816 694 A HN 0.194 nan 8.150 nan 0.000 0.458 695 I N -0.208 120.281 120.570 -0.136 0.000 2.585 695 I HA -0.039 4.127 4.170 -0.008 0.000 0.254 695 I C 2.856 178.908 176.117 -0.108 0.000 1.129 695 I CA 1.244 62.470 61.300 -0.124 0.000 1.455 695 I CB 0.010 37.910 38.000 -0.166 0.000 1.111 695 I HN 0.265 nan 8.210 nan 0.000 0.433 696 K N 0.106 120.434 120.400 -0.119 0.000 2.439 696 K HA -0.096 4.219 4.320 -0.008 0.000 0.197 696 K C 0.731 177.288 176.600 -0.071 0.000 1.041 696 K CA 1.349 57.578 56.287 -0.097 0.000 0.970 696 K CB -0.728 31.711 32.500 -0.101 0.000 0.773 696 K HN 0.395 nan 8.250 nan 0.000 0.479 710 K N 0.201 120.586 120.400 -0.024 0.000 2.603 710 K HA 0.737 5.053 4.320 -0.008 0.000 0.202 710 K C -0.133 176.451 176.600 -0.028 0.000 1.279 710 K CA 0.728 56.998 56.287 -0.028 0.000 1.056 710 K CB -0.010 32.468 32.500 -0.035 0.000 1.062 710 K HN 0.667 nan 8.250 nan 0.000 0.606 711 I N 2.615 123.170 120.570 -0.025 0.000 2.378 711 I HA 0.692 4.857 4.170 -0.008 0.000 0.291 711 I C 0.178 176.277 176.117 -0.030 0.000 0.992 711 I CA -0.714 60.573 61.300 -0.022 0.000 1.154 711 I CB 0.904 38.895 38.000 -0.014 0.000 1.315 711 I HN 0.579 nan 8.210 nan 0.000 0.448 712 S N 5.047 120.729 115.700 -0.028 0.000 2.667 712 S HA 0.679 5.144 4.470 -0.008 0.000 0.292 712 S C -2.338 172.215 174.600 -0.078 0.000 1.126 712 S CA -1.445 56.724 58.200 -0.051 0.000 0.881 712 S CB 1.979 65.163 63.200 -0.027 0.000 1.132 712 S HN 0.369 nan 8.310 nan 0.000 0.492 713 P HA -0.000 nan 4.420 nan 0.000 0.219 713 P C 0.919 178.222 177.300 0.004 0.000 1.146 713 P CA 1.028 63.911 63.100 -0.360 0.000 0.808 713 P CB -0.003 31.363 31.700 -0.556 0.000 0.779 714 K N -0.492 119.937 120.400 0.048 0.000 2.218 714 K HA -0.078 4.237 4.320 -0.008 0.000 0.205 714 K C 2.085 178.796 176.600 0.185 0.000 1.046 714 K CA 1.354 57.721 56.287 0.133 0.000 0.933 714 K CB -0.777 31.787 32.500 0.106 0.000 0.728 714 K HN 0.044 nan 8.250 nan 0.000 0.454 715 S N 0.859 116.643 115.700 0.141 0.000 2.402 715 S HA -0.111 4.354 4.470 -0.008 0.000 0.229 715 S C 1.176 175.932 174.600 0.260 0.000 1.021 715 S CA 1.226 59.525 58.200 0.166 0.000 0.974 715 S CB -0.194 63.057 63.200 0.086 0.000 0.800 715 S HN 0.327 nan 8.310 nan 0.000 0.484 716 D N 1.201 121.758 120.400 0.263 0.000 2.117 716 D HA -0.030 4.605 4.640 -0.008 0.000 0.198 716 D C 2.033 178.507 176.300 0.290 0.000 0.982 716 D CA 0.672 54.846 54.000 0.289 0.000 0.828 716 D CB -0.376 40.649 40.800 0.375 0.000 0.967 716 D HN 0.179 nan 8.370 nan 0.000 0.464 717 V N 1.177 121.269 119.914 0.297 0.000 2.332 717 V HA -0.209 3.906 4.120 -0.008 0.000 0.248 717 V C 2.202 178.492 176.094 0.327 0.000 1.055 717 V CA 1.317 63.783 62.300 0.276 0.000 1.038 717 V CB -0.507 31.467 31.823 0.252 0.000 0.651 717 V HN 0.406 nan 8.190 nan 0.000 0.450 718 W N 1.047 122.458 121.300 0.184 0.000 2.335 718 W HA -0.214 4.444 4.660 -0.003 0.000 0.311 718 W C 2.426 179.079 176.519 0.223 0.000 1.213 718 W CA 2.173 59.631 57.345 0.187 0.000 1.274 718 W CB -0.527 29.024 29.460 0.151 0.000 1.148 718 W HN 0.323 nan 8.180 nan 0.000 0.498 719 S N 1.330 117.351 115.700 0.534 0.000 2.368 719 S HA -0.154 4.311 4.470 -0.008 0.000 0.224 719 S C 2.023 176.843 174.600 0.367 0.000 1.029 719 S CA 1.508 59.996 58.200 0.479 0.000 0.988 719 S CB -0.669 62.766 63.200 0.392 0.000 0.838 719 S HN 0.235 nan 8.310 nan 0.000 0.462 720 L N 1.223 122.636 121.223 0.316 0.000 2.013 720 L HA -0.158 4.177 4.340 -0.008 0.000 0.212 720 L C 2.801 179.958 176.870 0.479 0.000 1.073 720 L CA 1.360 56.421 54.840 0.369 0.000 0.753 720 L CB -1.346 40.858 42.059 0.241 0.000 0.890 720 L HN 0.433 nan 8.230 nan 0.000 0.432 721 G N -0.605 108.394 108.800 0.333 0.000 2.556 721 G HA2 -0.327 3.628 3.960 -0.008 0.000 0.220 721 G HA3 -0.327 3.628 3.960 -0.008 0.000 0.220 721 G C 1.565 176.498 174.900 0.056 0.000 1.156 721 G CA 1.270 46.439 45.100 0.115 0.000 0.766 721 G HN 0.474 nan 8.290 nan 0.000 0.583 722 C N 0.277 119.606 119.300 0.048 0.000 2.435 722 C HA 0.102 4.557 4.460 -0.008 0.000 0.279 722 C C 2.837 178.017 174.990 0.317 0.000 1.321 722 C CA 0.376 59.435 59.018 0.068 0.000 1.752 722 C CB -0.993 26.790 27.740 0.072 0.000 1.959 722 C HN 0.475 nan 8.230 nan 0.000 0.500 723 I N 0.156 120.999 120.570 0.455 0.000 2.133 723 I HA -0.177 3.988 4.170 -0.008 0.000 0.238 723 I C 2.550 178.867 176.117 0.333 0.000 1.074 723 I CA 1.195 62.786 61.300 0.485 0.000 1.342 723 I CB -0.722 37.504 38.000 0.377 0.000 1.053 723 I HN 0.212 nan 8.210 nan 0.000 0.404 724 L N 0.436 121.782 121.223 0.206 0.000 2.021 724 L HA -0.311 4.024 4.340 -0.008 0.000 0.215 724 L C 2.567 179.423 176.870 -0.023 0.000 1.074 724 L CA 2.016 56.812 54.840 -0.072 0.000 0.760 724 L CB -0.956 40.736 42.059 -0.611 0.000 0.889 724 L HN 0.200 nan 8.230 nan 0.000 0.433 725 Y N -1.671 118.593 120.300 -0.061 0.000 2.114 725 Y HA -0.384 4.162 4.550 -0.007 0.000 0.282 725 Y C 2.562 178.526 175.900 0.107 0.000 1.165 725 Y CA 2.324 60.419 58.100 -0.008 0.000 1.148 725 Y CB -0.649 37.799 38.460 -0.019 0.000 0.972 725 Y HN 0.361 nan 8.280 nan 0.000 0.504 726 Y N 0.433 120.887 120.300 0.256 0.000 2.114 726 Y HA -0.337 4.209 4.550 -0.007 0.000 0.282 726 Y C 2.233 178.177 175.900 0.075 0.000 1.165 726 Y CA 1.961 60.172 58.100 0.184 0.000 1.148 726 Y CB -0.899 37.694 38.460 0.223 0.000 0.972 726 Y HN 0.243 nan 8.280 nan 0.000 0.504 727 M N -1.120 118.554 119.600 0.124 0.000 2.549 727 M HA -0.137 4.338 4.480 -0.008 0.000 0.260 727 M C 1.484 177.715 176.300 -0.114 0.000 1.076 727 M CA 1.603 56.893 55.300 -0.017 0.000 1.090 727 M CB -0.154 32.469 32.600 0.039 0.000 1.418 727 M HN 0.127 nan 8.290 nan 0.000 0.486 728 T N -1.748 112.662 114.554 -0.239 0.000 3.046 728 T HA 0.026 4.371 4.350 -0.008 0.000 0.242 728 T C 0.801 175.166 174.700 -0.559 0.000 1.018 728 T CA 0.773 62.569 62.100 -0.507 0.000 1.131 728 T CB 0.031 68.388 68.868 -0.851 0.000 0.904 728 T HN 0.262 nan 8.240 nan 0.000 0.459 729 Y N 0.734 120.915 120.300 -0.199 0.000 2.467 729 Y HA 0.467 5.012 4.550 -0.008 0.000 0.250 729 Y C 1.744 177.638 175.900 -0.009 0.000 1.155 729 Y CA -0.838 57.155 58.100 -0.179 0.000 1.249 729 Y CB -0.010 38.214 38.460 -0.393 0.000 1.146 729 Y HN 0.316 nan 8.280 nan 0.000 0.524 730 G N 1.430 110.347 108.800 0.195 0.000 2.179 730 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.257 730 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.257 730 G C 0.045 175.207 174.900 0.436 0.000 1.010 730 G CA 0.773 46.044 45.100 0.285 0.000 0.736 730 G HN 0.510 nan 8.290 nan 0.000 0.513 731 K N -1.992 118.666 120.400 0.430 0.000 2.625 731 K HA 0.629 4.944 4.320 -0.008 0.000 0.284 731 K C -0.126 176.509 176.600 0.057 0.000 0.984 731 K CA -0.489 55.834 56.287 0.061 0.000 0.865 731 K CB 0.338 32.861 32.500 0.038 0.000 1.468 731 K HN 0.619 nan 8.250 nan 0.000 0.407 732 T N -1.831 112.549 114.554 -0.290 0.000 2.828 732 T HA 0.257 4.602 4.350 -0.008 0.000 0.290 732 T C -1.788 172.656 174.700 -0.426 0.000 1.019 732 T CA -1.284 60.626 62.100 -0.316 0.000 1.031 732 T CB 0.711 69.256 68.868 -0.538 0.000 1.001 732 T HN 0.383 nan 8.240 nan 0.000 0.531 733 P HA 0.072 nan 4.420 nan 0.000 0.222 733 P C 0.159 176.805 177.300 -1.091 0.000 1.147 733 P CA 0.961 63.283 63.100 -1.297 0.000 0.790 733 P CB -0.076 30.645 31.700 -1.631 0.000 0.780 734 F N -2.291 117.508 119.950 -0.250 0.000 2.764 734 F HA 0.312 4.835 4.527 -0.005 0.000 0.310 734 F C 1.884 177.606 175.800 -0.129 0.000 1.124 734 F CA -0.335 57.573 58.000 -0.153 0.000 1.252 734 F CB -0.403 38.517 39.000 -0.133 0.000 1.010 734 F HN -0.176 nan 8.300 nan 0.000 0.518 735 Q N 0.403 120.171 119.800 -0.054 0.000 2.224 735 Q HA -0.198 4.137 4.340 -0.008 0.000 0.203 735 Q C 1.597 177.583 176.000 -0.024 0.000 0.970 735 Q CA 1.506 57.273 55.803 -0.060 0.000 0.865 735 Q CB 0.237 28.900 28.738 -0.125 0.000 0.922 735 Q HN 0.449 nan 8.270 nan 0.000 0.445 736 Q N 0.305 120.095 119.800 -0.018 0.000 2.124 736 Q HA -0.074 4.261 4.340 -0.008 0.000 0.202 736 Q C 0.355 176.368 176.000 0.021 0.000 0.977 736 Q CA 0.851 56.654 55.803 -0.000 0.000 0.850 736 Q CB -0.197 28.541 28.738 0.001 0.000 0.901 736 Q HN 0.356 nan 8.270 nan 0.000 0.429 737 I N 1.790 122.387 120.570 0.045 0.000 2.455 737 I HA -0.071 4.094 4.170 -0.008 0.000 0.303 737 I C 0.697 176.824 176.117 0.016 0.000 1.180 737 I CA -0.215 61.111 61.300 0.042 0.000 1.469 737 I CB -0.205 37.830 38.000 0.058 0.000 1.480 737 I HN 0.148 nan 8.210 nan 0.000 0.669 738 I N 3.280 123.856 120.570 0.009 0.000 2.253 738 I HA -0.395 3.770 4.170 -0.008 0.000 0.234 738 I C 1.686 177.799 176.117 -0.005 0.000 0.978 738 I CA 1.698 62.999 61.300 0.001 0.000 1.271 738 I CB -0.472 37.528 38.000 0.000 0.000 0.978 738 I HN 0.684 nan 8.210 nan 0.000 0.394 739 N N 1.056 119.748 118.700 -0.012 0.000 2.488 739 N HA 0.085 4.820 4.740 -0.008 0.000 0.274 739 N C 0.779 176.269 175.510 -0.033 0.000 1.111 739 N CA 0.816 53.851 53.050 -0.024 0.000 0.974 739 N CB 1.556 40.023 38.487 -0.034 0.000 1.089 739 N HN 0.327 nan 8.380 nan 0.000 0.465 740 Q N 3.834 123.615 119.800 -0.032 0.000 2.378 740 Q HA 0.053 4.388 4.340 -0.008 0.000 0.205 740 Q C 1.880 177.850 176.000 -0.050 0.000 0.954 740 Q CA 0.891 56.673 55.803 -0.035 0.000 0.901 740 Q CB -0.443 28.283 28.738 -0.021 0.000 0.981 740 Q HN 0.867 nan 8.270 nan 0.000 0.483 741 I N -0.424 120.108 120.570 -0.063 0.000 2.339 741 I HA -0.149 4.016 4.170 -0.008 0.000 0.245 741 I C 2.552 178.595 176.117 -0.123 0.000 1.096 741 I CA 0.988 62.235 61.300 -0.087 0.000 1.408 741 I CB -0.036 37.892 38.000 -0.121 0.000 1.092 741 I HN 0.269 nan 8.210 nan 0.000 0.423 742 S N 0.663 116.288 115.700 -0.124 0.000 2.383 742 S HA -0.205 4.260 4.470 -0.008 0.000 0.229 742 S C 2.008 176.558 174.600 -0.084 0.000 1.030 742 S CA 1.387 59.522 58.200 -0.109 0.000 1.002 742 S CB -0.165 62.993 63.200 -0.069 0.000 0.829 742 S HN 0.293 nan 8.310 nan 0.000 0.467 743 K N 0.634 120.980 120.400 -0.089 0.000 2.020 743 K HA -0.107 4.208 4.320 -0.008 0.000 0.212 743 K C 2.046 178.508 176.600 -0.229 0.000 1.050 743 K CA 1.338 57.537 56.287 -0.146 0.000 0.929 743 K CB -0.500 31.938 32.500 -0.103 0.000 0.714 743 K HN 0.334 nan 8.250 nan 0.000 0.443 744 L N -0.115 121.029 121.223 -0.132 0.000 2.083 744 L HA -0.218 4.117 4.340 -0.008 0.000 0.209 744 L C 2.458 179.282 176.870 -0.077 0.000 1.083 744 L CA 1.285 56.054 54.840 -0.118 0.000 0.752 744 L CB -0.542 41.498 42.059 -0.032 0.000 0.899 744 L HN 0.373 nan 8.230 nan 0.000 0.433 745 H N -0.771 118.189 119.070 -0.182 0.000 2.357 745 H HA -0.098 4.453 4.556 -0.008 0.000 0.301 745 H C 2.316 177.521 175.328 -0.206 0.000 1.082 745 H CA 0.889 56.845 56.048 -0.155 0.000 1.342 745 H CB 0.211 29.915 29.762 -0.097 0.000 1.389 745 H HN 0.398 nan 8.280 nan 0.000 0.511 746 A N 1.427 124.146 122.820 -0.168 0.000 1.908 746 A HA -0.157 4.158 4.320 -0.008 0.000 0.218 746 A C 2.433 179.702 177.584 -0.526 0.000 1.181 746 A CA 1.224 53.013 52.037 -0.413 0.000 0.627 746 A CB -0.686 18.005 19.000 -0.515 0.000 0.818 746 A HN 0.302 nan 8.150 nan 0.000 0.445 747 I N 0.186 120.334 120.570 -0.703 0.000 2.394 747 I HA -0.187 3.978 4.170 -0.008 0.000 0.251 747 I C 2.198 178.115 176.117 -0.334 0.000 1.136 747 I CA 1.621 62.461 61.300 -0.766 0.000 1.425 747 I CB -0.276 37.289 38.000 -0.725 0.000 1.079 747 I HN 0.580 nan 8.210 nan 0.000 0.425 748 I N -2.236 118.173 120.570 -0.267 0.000 3.968 748 I HA 0.166 4.331 4.170 -0.008 0.000 0.328 748 I C 0.299 176.352 176.117 -0.108 0.000 1.290 748 I CA -0.103 61.081 61.300 -0.193 0.000 1.163 748 I CB -0.140 37.728 38.000 -0.221 0.000 1.024 748 I HN -0.007 nan 8.210 nan 0.000 0.413 749 D N 3.677 124.034 120.400 -0.071 0.000 2.317 749 D HA 0.253 4.888 4.640 -0.008 0.000 0.234 749 D C -1.422 174.931 176.300 0.089 0.000 1.112 749 D CA -2.032 51.968 54.000 -0.001 0.000 0.840 749 D CB 1.601 42.410 40.800 0.015 0.000 1.078 749 D HN -0.006 nan 8.370 nan 0.000 0.486 750 P HA -0.069 nan 4.420 nan 0.000 0.222 750 P C 0.531 177.903 177.300 0.119 0.000 1.153 750 P CA 0.468 63.633 63.100 0.110 0.000 0.798 750 P CB 0.257 32.002 31.700 0.074 0.000 0.796 751 N N -0.724 118.037 118.700 0.102 0.000 2.635 751 N HA -0.130 4.606 4.740 -0.008 0.000 0.191 751 N C 0.190 175.778 175.510 0.130 0.000 1.155 751 N CA 0.579 53.686 53.050 0.094 0.000 0.927 751 N CB -1.285 37.245 38.487 0.073 0.000 0.976 751 N HN 0.408 nan 8.380 nan 0.000 0.448 752 H N -0.026 119.091 119.070 0.079 0.000 2.700 752 H HA 0.211 4.762 4.556 -0.008 0.000 0.269 752 H C -0.757 174.635 175.328 0.108 0.000 1.222 752 H CA -0.377 55.729 56.048 0.097 0.000 1.254 752 H CB 0.123 29.965 29.762 0.132 0.000 1.413 752 H HN -0.195 nan 8.280 nan 0.000 0.507 753 E N 4.129 124.302 120.200 -0.046 0.000 2.480 753 E HA 0.022 4.367 4.350 -0.008 0.000 0.258 753 E C 0.343 176.911 176.600 -0.054 0.000 0.984 753 E CA -0.057 56.345 56.400 0.003 0.000 0.930 753 E CB 0.256 29.945 29.700 -0.017 0.000 0.936 753 E HN 0.538 nan 8.360 nan 0.000 0.466 754 I N 2.816 123.419 120.570 0.056 0.000 2.474 754 I HA 0.164 4.329 4.170 -0.008 0.000 0.287 754 I C 0.910 176.834 176.117 -0.322 0.000 1.048 754 I CA 0.004 61.198 61.300 -0.177 0.000 1.383 754 I CB 1.085 38.923 38.000 -0.271 0.000 1.412 754 I HN 0.516 nan 8.210 nan 0.000 0.531 755 E N 5.090 125.014 120.200 -0.460 0.000 2.283 755 E HA 0.367 4.712 4.350 -0.008 0.000 0.278 755 E C -1.448 174.738 176.600 -0.690 0.000 1.027 755 E CA -0.098 56.072 56.400 -0.382 0.000 0.843 755 E CB 0.604 30.131 29.700 -0.289 0.000 1.062 755 E HN 0.299 nan 8.360 nan 0.000 0.401 756 F N 4.949 124.812 119.950 -0.144 0.000 2.686 756 F HA 0.324 4.846 4.527 -0.009 0.000 0.365 756 F C -2.019 173.688 175.800 -0.155 0.000 1.196 756 F CA -2.065 55.834 58.000 -0.167 0.000 1.198 756 F CB 1.074 40.075 39.000 0.003 0.000 1.454 756 F HN 0.311 nan 8.300 nan 0.000 0.539 757 P HA 0.074 nan 4.420 nan 0.000 0.265 757 P C 0.215 177.578 177.300 0.104 0.000 1.187 757 P CA 0.420 63.484 63.100 -0.060 0.000 0.766 757 P CB 0.370 31.977 31.700 -0.155 0.000 0.820 758 D N 3.142 123.579 120.400 0.061 0.000 2.531 758 D HA 0.256 4.891 4.640 -0.008 0.000 0.239 758 D C 0.604 176.941 176.300 0.061 0.000 1.144 758 D CA 0.160 54.193 54.000 0.054 0.000 0.869 758 D CB -0.317 40.498 40.800 0.025 0.000 1.160 758 D HN 0.518 nan 8.370 nan 0.000 0.484 759 I N -1.653 118.941 120.570 0.040 0.000 2.969 759 I HA 0.588 4.753 4.170 -0.008 0.000 0.307 759 I C -2.346 173.761 176.117 -0.016 0.000 1.149 759 I CA -2.510 58.793 61.300 0.005 0.000 1.008 759 I CB 2.134 40.110 38.000 -0.040 0.000 1.232 759 I HN 0.070 nan 8.210 nan 0.000 0.435 760 P HA -0.128 nan 4.420 nan 0.000 0.217 760 P C -0.233 177.058 177.300 -0.015 0.000 1.148 760 P CA 1.513 64.605 63.100 -0.013 0.000 0.828 760 P CB 0.129 31.823 31.700 -0.010 0.000 0.783 761 E N -0.229 119.951 120.200 -0.035 0.000 1.936 761 E HA 0.073 4.418 4.350 -0.008 0.000 0.267 761 E C 0.723 177.286 176.600 -0.062 0.000 1.076 761 E CA -0.364 56.017 56.400 -0.033 0.000 0.870 761 E CB 0.557 30.233 29.700 -0.040 0.000 1.093 761 E HN -0.084 nan 8.360 nan 0.000 0.411 762 K N 1.495 121.878 120.400 -0.029 0.000 2.209 762 K HA -0.136 4.179 4.320 -0.008 0.000 0.204 762 K C 0.982 177.560 176.600 -0.038 0.000 1.048 762 K CA 0.987 57.255 56.287 -0.033 0.000 0.940 762 K CB 0.034 32.526 32.500 -0.013 0.000 0.729 762 K HN 0.361 nan 8.250 nan 0.000 0.451 763 D N 0.078 120.477 120.400 -0.003 0.000 2.084 763 D HA -0.164 4.471 4.640 -0.008 0.000 0.194 763 D C 1.767 177.955 176.300 -0.186 0.000 0.990 763 D CA 0.767 54.805 54.000 0.063 0.000 0.826 763 D CB -0.330 40.602 40.800 0.219 0.000 0.971 763 D HN 0.007 nan 8.370 nan 0.000 0.453 764 L N 1.231 122.183 121.223 -0.451 0.000 2.013 764 L HA -0.232 4.103 4.340 -0.008 0.000 0.212 764 L C 2.197 178.773 176.870 -0.489 0.000 1.073 764 L CA 1.809 56.164 54.840 -0.809 0.000 0.753 764 L CB -0.856 40.793 42.059 -0.683 0.000 0.890 764 L HN 0.057 nan 8.230 nan 0.000 0.432 765 Q N -1.088 118.545 119.800 -0.279 0.000 2.112 765 Q HA -0.292 4.043 4.340 -0.008 0.000 0.206 765 Q C 1.929 177.803 176.000 -0.211 0.000 0.987 765 Q CA 2.204 57.907 55.803 -0.165 0.000 0.858 765 Q CB -0.099 28.587 28.738 -0.086 0.000 0.905 765 Q HN 0.721 nan 8.270 nan 0.000 0.420 766 D N -1.116 119.186 120.400 -0.163 0.000 2.103 766 D HA -0.129 4.506 4.640 -0.008 0.000 0.199 766 D C 1.815 178.027 176.300 -0.146 0.000 0.978 766 D CA 1.059 55.002 54.000 -0.095 0.000 0.829 766 D CB 0.154 41.006 40.800 0.086 0.000 0.981 766 D HN 0.013 nan 8.370 nan 0.000 0.464 767 V N 0.650 120.381 119.914 -0.306 0.000 2.252 767 V HA -0.272 3.843 4.120 -0.008 0.000 0.249 767 V C 2.601 178.546 176.094 -0.247 0.000 1.056 767 V CA 1.546 63.594 62.300 -0.420 0.000 1.022 767 V CB -0.602 30.828 31.823 -0.654 0.000 0.641 767 V HN 0.337 nan 8.190 nan 0.000 0.445 768 L N 0.152 121.221 121.223 -0.257 0.000 2.012 768 L HA -0.222 4.113 4.340 -0.008 0.000 0.210 768 L C 2.973 179.828 176.870 -0.024 0.000 1.073 768 L CA 2.350 57.153 54.840 -0.062 0.000 0.748 768 L CB -1.021 41.107 42.059 0.114 0.000 0.891 768 L HN 0.432 nan 8.230 nan 0.000 0.431 769 K N -0.712 119.508 120.400 -0.300 0.000 2.160 769 K HA -0.220 4.095 4.320 -0.008 0.000 0.206 769 K C 1.908 178.416 176.600 -0.152 0.000 1.047 769 K CA 2.092 58.077 56.287 -0.503 0.000 0.930 769 K CB -1.777 30.357 32.500 -0.610 0.000 0.720 769 K HN 0.466 nan 8.250 nan 0.000 0.450 770 C N -0.932 118.322 119.300 -0.077 0.000 2.505 770 C HA 0.017 4.473 4.460 -0.008 0.000 0.279 770 C C 2.892 177.922 174.990 0.066 0.000 1.316 770 C CA 0.376 59.402 59.018 0.013 0.000 1.720 770 C CB -0.696 27.067 27.740 0.038 0.000 2.050 770 C HN 0.784 nan 8.230 nan 0.000 0.493 771 C N 0.585 119.919 119.300 0.056 0.000 2.450 771 C HA 0.023 4.478 4.460 -0.008 0.000 0.279 771 C C 2.021 177.036 174.990 0.040 0.000 1.335 771 C CA 0.687 59.760 59.018 0.092 0.000 1.749 771 C CB -1.409 26.389 27.740 0.097 0.000 1.963 771 C HN 0.567 nan 8.230 nan 0.000 0.501 772 L N 0.618 121.813 121.223 -0.046 0.000 2.688 772 L HA 0.119 4.454 4.340 -0.008 0.000 0.234 772 L C 0.494 177.473 176.870 0.181 0.000 1.192 772 L CA 0.279 54.976 54.840 -0.238 0.000 0.984 772 L CB -0.565 41.314 42.059 -0.300 0.000 1.232 772 L HN 0.317 nan 8.230 nan 0.000 0.465 773 K N 0.947 121.501 120.400 0.257 0.000 2.379 773 K HA 0.112 4.427 4.320 -0.008 0.000 0.284 773 K C 0.865 177.719 176.600 0.424 0.000 1.044 773 K CA -0.221 56.243 56.287 0.294 0.000 0.974 773 K CB 1.018 33.628 32.500 0.183 0.000 0.962 773 K HN 0.194 nan 8.250 nan 0.000 0.474 774 R N 1.093 121.825 120.500 0.387 0.000 2.152 774 R HA -0.118 4.217 4.340 -0.008 0.000 0.232 774 R C 0.324 176.696 176.300 0.120 0.000 1.117 774 R CA 0.888 57.151 56.100 0.271 0.000 0.981 774 R CB -0.037 30.370 30.300 0.179 0.000 0.870 774 R HN 0.557 nan 8.270 nan 0.000 0.451 775 D N 0.865 121.339 120.400 0.124 0.000 2.339 775 D HA 0.074 4.709 4.640 -0.008 0.000 0.241 775 D C -1.578 174.780 176.300 0.096 0.000 1.183 775 D CA -2.585 51.461 54.000 0.077 0.000 0.859 775 D CB 1.414 42.252 40.800 0.064 0.000 1.067 775 D HN -0.151 nan 8.370 nan 0.000 0.484 776 P HA -0.209 nan 4.420 nan 0.000 0.216 776 P C 0.869 178.217 177.300 0.081 0.000 1.150 776 P CA 1.366 64.521 63.100 0.090 0.000 0.843 776 P CB 0.330 32.062 31.700 0.053 0.000 0.787 777 K N -0.458 119.977 120.400 0.058 0.000 2.103 777 K HA -0.144 4.171 4.320 -0.008 0.000 0.207 777 K C 2.384 179.021 176.600 0.062 0.000 1.048 777 K CA 1.158 57.475 56.287 0.051 0.000 0.930 777 K CB -0.285 32.236 32.500 0.036 0.000 0.716 777 K HN 0.174 nan 8.250 nan 0.000 0.444 778 Q N 0.409 120.253 119.800 0.073 0.000 2.331 778 Q HA -0.008 4.327 4.340 -0.008 0.000 0.203 778 Q C 0.747 176.805 176.000 0.096 0.000 0.944 778 Q CA 0.401 56.250 55.803 0.078 0.000 0.892 778 Q CB 0.124 28.910 28.738 0.080 0.000 0.983 778 Q HN 0.240 nan 8.270 nan 0.000 0.482 779 R N 0.875 121.448 120.500 0.121 0.000 2.694 779 R HA 0.186 4.521 4.340 -0.008 0.000 0.268 779 R C 0.085 176.461 176.300 0.127 0.000 1.061 779 R CA -0.115 56.074 56.100 0.147 0.000 1.133 779 R CB 0.344 30.764 30.300 0.200 0.000 1.020 779 R HN 0.081 nan 8.270 nan 0.000 0.475 780 I N 1.677 122.327 120.570 0.133 0.000 2.764 780 I HA 0.079 4.244 4.170 -0.008 0.000 0.294 780 I C -0.063 176.134 176.117 0.133 0.000 1.045 780 I CA 0.047 61.422 61.300 0.124 0.000 1.340 780 I CB 1.199 39.277 38.000 0.129 0.000 1.436 780 I HN 0.801 nan 8.210 nan 0.000 0.567 781 S N 6.343 122.114 115.700 0.117 0.000 2.651 781 S HA 0.360 4.825 4.470 -0.008 0.000 0.291 781 S C 1.167 175.833 174.600 0.110 0.000 1.141 781 S CA -0.881 57.389 58.200 0.117 0.000 1.027 781 S CB 1.636 64.894 63.200 0.096 0.000 1.043 781 S HN 0.559 nan 8.310 nan 0.000 0.530 782 I N 1.346 121.991 120.570 0.125 0.000 2.208 782 I HA -0.053 4.112 4.170 -0.008 0.000 0.245 782 I C -0.805 175.295 176.117 -0.028 0.000 1.097 782 I CA 1.035 62.370 61.300 0.058 0.000 1.363 782 I CB -2.693 35.366 38.000 0.098 0.000 1.051 782 I HN 0.539 nan 8.210 nan 0.000 0.413 783 P HA -0.087 nan 4.420 nan 0.000 0.221 783 P C 1.532 178.819 177.300 -0.022 0.000 1.150 783 P CA 1.120 64.174 63.100 -0.077 0.000 0.800 783 P CB 0.084 31.791 31.700 0.011 0.000 0.787 784 E N -0.307 119.914 120.200 0.035 0.000 2.028 784 E HA -0.092 4.253 4.350 -0.008 0.000 0.190 784 E C 1.970 178.631 176.600 0.103 0.000 0.984 784 E CA 0.759 57.199 56.400 0.067 0.000 0.800 784 E CB -0.740 29.012 29.700 0.086 0.000 0.758 784 E HN 0.134 nan 8.360 nan 0.000 0.448 785 L N 0.900 122.192 121.223 0.115 0.000 2.103 785 L HA -0.278 4.057 4.340 -0.008 0.000 0.215 785 L C 2.377 179.323 176.870 0.126 0.000 1.080 785 L CA 1.051 55.986 54.840 0.158 0.000 0.764 785 L CB -0.424 41.719 42.059 0.140 0.000 0.890 785 L HN 0.244 nan 8.230 nan 0.000 0.435 786 L N -0.927 120.301 121.223 0.009 0.000 2.275 786 L HA -0.137 4.198 4.340 -0.008 0.000 0.215 786 L C 2.251 179.130 176.870 0.015 0.000 1.119 786 L CA 0.815 55.631 54.840 -0.040 0.000 0.790 786 L CB -0.443 41.517 42.059 -0.166 0.000 0.919 786 L HN 0.247 nan 8.230 nan 0.000 0.443 787 A N -2.590 120.261 122.820 0.053 0.000 2.348 787 A HA 0.027 4.342 4.320 -0.008 0.000 0.224 787 A C 0.736 178.375 177.584 0.090 0.000 1.227 787 A CA -0.273 51.795 52.037 0.052 0.000 0.885 787 A CB -0.365 18.652 19.000 0.029 0.000 0.933 787 A HN 0.261 nan 8.150 nan 0.000 0.506 788 H N 0.787 119.894 119.070 0.061 0.000 2.732 788 H HA 0.136 4.687 4.556 -0.008 0.000 0.351 788 H C -1.821 173.562 175.328 0.091 0.000 1.090 788 H CA -1.258 54.844 56.048 0.090 0.000 1.431 788 H CB 1.276 31.126 29.762 0.147 0.000 1.447 788 H HN -0.024 nan 8.280 nan 0.000 0.582 789 P HA -0.228 nan 4.420 nan 0.000 0.217 789 P C 1.102 178.561 177.300 0.265 0.000 1.148 789 P CA 1.345 64.478 63.100 0.055 0.000 0.834 789 P CB -0.162 31.491 31.700 -0.078 0.000 0.783 790 Y N 0.897 121.454 120.300 0.429 0.000 2.114 790 Y HA -0.183 4.362 4.550 -0.008 0.000 0.284 790 Y C 1.994 177.971 175.900 0.129 0.000 1.143 790 Y CA 1.524 59.749 58.100 0.209 0.000 1.135 790 Y CB -1.093 37.414 38.460 0.078 0.000 0.980 790 Y HN -0.143 nan 8.280 nan 0.000 0.499 791 V N -1.661 118.265 119.914 0.020 0.000 3.217 791 V HA -0.068 4.047 4.120 -0.008 0.000 0.264 791 V C 1.539 177.594 176.094 -0.065 0.000 1.135 791 V CA 1.576 63.810 62.300 -0.110 0.000 1.142 791 V CB -0.223 31.614 31.823 0.024 0.000 0.754 791 V HN 0.390 nan 8.190 nan 0.000 0.484 792 Q N 0.499 120.303 119.800 0.006 0.000 2.392 792 Q HA 0.480 4.815 4.340 -0.008 0.000 0.219 792 Q C 0.555 176.554 176.000 -0.002 0.000 0.895 792 Q CA 0.567 56.370 55.803 0.002 0.000 0.929 792 Q CB 1.163 29.914 28.738 0.021 0.000 1.077 792 Q HN 0.698 nan 8.270 nan 0.000 0.532 793 I N 0.219 120.793 120.570 0.008 0.000 2.569 793 I HA 0.544 4.709 4.170 -0.008 0.000 0.296 793 I C 0.152 176.277 176.117 0.015 0.000 1.028 793 I CA -0.585 60.724 61.300 0.016 0.000 1.082 793 I CB 1.846 39.864 38.000 0.029 0.000 1.264 793 I HN -0.119 nan 8.210 nan 0.000 0.429 794 Q N 0.000 119.817 119.800 0.028 0.000 2.315 794 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 794 Q CA 0.000 55.834 55.803 0.051 0.000 1.022 794 Q CB 0.000 28.782 28.738 0.074 0.000 1.108 794 Q HN 0.000 nan 8.270 nan 0.000 0.481