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 3h52_1_B DATA FIRST_RESID 528 DATA SEQUENCE LTPTLVSLLE VIEPEVLYAG YDSSVPDSTW RIMTTLNMLG GRQVIAAVKW DATA SEQUENCE AKAIPGFRNL HLDDQMTLLQ YSWMSLMAFA LGWRSYRQSS ANLLCFAPDL DATA SEQUENCE IINEQRMTLP DMYDQCKHML YVSSELHRLQ VSYEEYLCMK TLLLLSSVPK DATA SEQUENCE DGLKSQALFD AIRMTYIKEL GKAIVKREGN SSQNSQRFYQ LTKLLDSMHE DATA SEQUENCE VVENLLNYCF QTFLDKTMSI EFPEMLAEII TNQIPKYSNG NIKKLLFHQ 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 528 L HA 0.000 nan 4.340 nan 0.000 0.249 528 L C 0.000 176.870 176.870 -0.000 0.000 1.165 528 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 528 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 529 T N 1.514 116.067 114.554 -0.001 0.000 2.737 529 T HA 0.153 4.505 4.350 0.004 0.000 0.265 529 T C -0.806 173.893 174.700 -0.001 0.000 1.038 529 T CA 2.420 64.520 62.100 -0.001 0.000 1.144 529 T CB -0.307 68.560 68.868 -0.001 0.000 0.866 529 T HN 0.811 nan 8.240 nan 0.000 0.434 530 P HA 0.570 nan 4.420 nan 0.000 0.292 530 P C -0.764 176.535 177.300 -0.001 0.000 1.300 530 P CA -0.454 62.645 63.100 -0.001 0.000 0.900 530 P CB 0.847 32.546 31.700 -0.001 0.000 1.139 531 T N 0.685 115.239 114.554 -0.001 0.000 2.899 531 T HA 0.267 4.619 4.350 0.004 0.000 0.284 531 T C 1.334 176.033 174.700 -0.001 0.000 1.004 531 T CA -0.671 61.428 62.100 -0.001 0.000 1.043 531 T CB 0.060 68.928 68.868 -0.001 0.000 1.013 531 T HN 0.342 nan 8.240 nan 0.000 0.518 532 L N 2.077 123.299 121.223 -0.001 0.000 2.030 532 L HA -0.221 4.121 4.340 0.004 0.000 0.222 532 L C 2.833 179.702 176.870 -0.002 0.000 1.082 532 L CA 1.496 56.335 54.840 -0.001 0.000 0.785 532 L CB -0.455 41.604 42.059 -0.001 0.000 0.895 532 L HN 0.669 nan 8.230 nan 0.000 0.439 533 V N -0.990 118.923 119.914 -0.002 0.000 2.407 533 V HA -0.278 3.844 4.120 0.004 0.000 0.248 533 V C 2.422 178.514 176.094 -0.003 0.000 1.055 533 V CA 1.892 64.190 62.300 -0.002 0.000 1.049 533 V CB -0.506 31.316 31.823 -0.002 0.000 0.662 533 V HN 0.495 nan 8.190 nan 0.000 0.455 534 S N 0.276 115.975 115.700 -0.002 0.000 2.402 534 S HA -0.231 4.241 4.470 0.004 0.000 0.233 534 S C 1.862 176.460 174.600 -0.002 0.000 1.030 534 S CA 1.683 59.882 58.200 -0.002 0.000 1.003 534 S CB -0.430 62.769 63.200 -0.002 0.000 0.813 534 S HN 0.441 nan 8.310 nan 0.000 0.477 535 L N 1.499 122.721 121.223 -0.002 0.000 2.044 535 L HA 0.106 4.448 4.340 0.004 0.000 0.205 535 L C 2.077 178.945 176.870 -0.003 0.000 1.075 535 L CA 1.249 56.088 54.840 -0.002 0.000 0.747 535 L CB -0.509 41.550 42.059 -0.002 0.000 0.903 535 L HN 0.259 nan 8.230 nan 0.000 0.435 536 L N -0.393 120.828 121.223 -0.003 0.000 2.137 536 L HA -0.277 4.065 4.340 0.004 0.000 0.213 536 L C 2.561 179.429 176.870 -0.004 0.000 1.085 536 L CA 1.914 56.752 54.840 -0.003 0.000 0.760 536 L CB -0.778 41.279 42.059 -0.004 0.000 0.893 536 L HN 0.497 nan 8.230 nan 0.000 0.434 537 E N 0.426 120.623 120.200 -0.004 0.000 2.076 537 E HA -0.143 4.210 4.350 0.004 0.000 0.190 537 E C 2.157 178.754 176.600 -0.005 0.000 0.979 537 E CA 1.330 57.727 56.400 -0.005 0.000 0.807 537 E CB 0.140 29.838 29.700 -0.004 0.000 0.761 537 E HN 0.331 nan 8.360 nan 0.000 0.454 538 V N 2.530 122.442 119.914 -0.003 0.000 2.515 538 V HA -0.206 3.917 4.120 0.004 0.000 0.250 538 V C 2.508 178.600 176.094 -0.003 0.000 1.058 538 V CA 1.775 64.073 62.300 -0.003 0.000 1.064 538 V CB -0.689 31.133 31.823 -0.002 0.000 0.675 538 V HN 0.501 nan 8.190 nan 0.000 0.461 539 I N -1.353 119.215 120.570 -0.003 0.000 3.883 539 I HA 0.285 4.457 4.170 0.004 0.000 0.326 539 I C 0.916 177.030 176.117 -0.004 0.000 1.283 539 I CA -0.072 61.226 61.300 -0.003 0.000 1.161 539 I CB -0.049 37.950 38.000 -0.002 0.000 1.012 539 I HN 0.144 nan 8.210 nan 0.000 0.421 540 E N 4.022 124.219 120.200 -0.006 0.000 2.417 540 E HA 0.194 4.546 4.350 0.004 0.000 0.261 540 E C -2.081 174.513 176.600 -0.010 0.000 1.000 540 E CA -1.690 54.705 56.400 -0.008 0.000 0.919 540 E CB 0.173 29.867 29.700 -0.010 0.000 0.955 540 E HN 0.230 nan 8.360 nan 0.000 0.455 541 P HA -0.033 nan 4.420 nan 0.000 0.266 541 P C -0.677 176.612 177.300 -0.019 0.000 1.193 541 P CA 0.308 63.401 63.100 -0.012 0.000 0.770 541 P CB 0.466 32.159 31.700 -0.012 0.000 0.836 542 E N 0.188 120.378 120.200 -0.017 0.000 2.369 542 E HA 0.182 4.534 4.350 0.004 0.000 0.255 542 E C -0.271 176.301 176.600 -0.047 0.000 1.172 542 E CA -0.956 55.430 56.400 -0.024 0.000 0.932 542 E CB 0.383 30.077 29.700 -0.009 0.000 1.040 542 E HN 0.117 nan 8.360 nan 0.000 0.454 543 V N 1.978 121.846 119.914 -0.076 0.000 2.584 543 V HA -0.091 4.032 4.120 0.004 0.000 0.303 543 V C -0.125 175.867 176.094 -0.170 0.000 1.035 543 V CA 0.472 62.673 62.300 -0.164 0.000 1.172 543 V CB -0.105 31.571 31.823 -0.245 0.000 0.896 543 V HN 0.346 nan 8.190 nan 0.000 0.486 544 L N 7.022 128.136 121.223 -0.181 0.000 2.325 544 L HA 0.528 4.870 4.340 0.004 0.000 0.281 544 L C -0.682 176.115 176.870 -0.121 0.000 1.004 544 L CA -0.128 54.658 54.840 -0.089 0.000 0.823 544 L CB 1.215 43.257 42.059 -0.028 0.000 1.236 544 L HN 0.507 nan 8.230 nan 0.000 0.415 545 Y N 2.699 123.023 120.300 0.039 0.000 2.335 545 Y HA 0.457 5.009 4.550 0.004 0.000 0.323 545 Y C 1.227 177.165 175.900 0.063 0.000 1.224 545 Y CA 0.318 58.448 58.100 0.050 0.000 1.241 545 Y CB 1.721 40.215 38.460 0.056 0.000 1.235 545 Y HN 0.726 nan 8.280 nan 0.000 0.492 546 A N 1.771 124.744 122.820 0.256 0.000 2.016 546 A HA 0.224 4.546 4.320 0.004 0.000 0.217 546 A C 1.959 179.671 177.584 0.213 0.000 1.162 546 A CA 1.084 53.231 52.037 0.183 0.000 0.662 546 A CB -1.138 17.946 19.000 0.141 0.000 0.812 546 A HN 1.457 nan 8.150 nan 0.000 0.450 547 G N -2.609 106.329 108.800 0.230 0.000 2.168 547 G HA2 -0.338 3.624 3.960 0.004 0.000 0.263 547 G HA3 -0.338 3.624 3.960 0.004 0.000 0.263 547 G C 0.102 175.125 174.900 0.206 0.000 0.977 547 G CA 0.445 45.666 45.100 0.202 0.000 0.659 547 G HN 0.801 nan 8.290 nan 0.000 0.533 548 Y N 1.721 122.041 120.300 0.033 0.000 2.465 548 Y HA 0.480 5.033 4.550 0.004 0.000 0.331 548 Y C -0.022 175.866 175.900 -0.020 0.000 1.102 548 Y CA -0.622 57.446 58.100 -0.052 0.000 1.358 548 Y CB 1.066 39.481 38.460 -0.075 0.000 1.213 548 Y HN 0.134 nan 8.280 nan 0.000 0.525 549 D N 3.412 123.508 120.400 -0.506 0.000 2.389 549 D HA 0.148 4.790 4.640 0.004 0.000 0.256 549 D C 0.371 176.257 176.300 -0.690 0.000 1.239 549 D CA -0.137 53.597 54.000 -0.443 0.000 0.925 549 D CB 0.774 41.484 40.800 -0.151 0.000 1.145 549 D HN 0.547 nan 8.370 nan 0.000 0.542 550 S N 1.187 116.348 115.700 -0.898 0.000 2.469 550 S HA -0.189 4.283 4.470 0.004 0.000 0.238 550 S C 1.720 176.166 174.600 -0.256 0.000 0.998 550 S CA 0.884 58.699 58.200 -0.643 0.000 0.957 550 S CB -0.396 62.603 63.200 -0.334 0.000 0.764 550 S HN 0.416 nan 8.310 nan 0.000 0.514 551 S N 0.512 116.099 115.700 -0.187 0.000 2.660 551 S HA 0.185 4.657 4.470 0.004 0.000 0.228 551 S C 0.270 174.840 174.600 -0.051 0.000 0.966 551 S CA -0.380 57.769 58.200 -0.084 0.000 0.940 551 S CB -0.581 62.585 63.200 -0.056 0.000 0.773 551 S HN 0.288 nan 8.310 nan 0.000 0.535 552 V N 2.772 122.644 119.914 -0.070 0.000 2.378 552 V HA 0.442 4.565 4.120 0.004 0.000 0.288 552 V C -2.423 173.687 176.094 0.027 0.000 1.016 552 V CA -2.187 60.117 62.300 0.008 0.000 0.840 552 V CB 1.153 33.012 31.823 0.060 0.000 0.994 552 V HN 0.162 nan 8.190 nan 0.000 0.431 553 P HA 0.067 nan 4.420 nan 0.000 0.266 553 P C 0.236 177.609 177.300 0.123 0.000 1.193 553 P CA 0.079 63.221 63.100 0.072 0.000 0.770 553 P CB 0.671 32.414 31.700 0.072 0.000 0.836 554 D N 0.524 120.991 120.400 0.112 0.000 2.144 554 D HA -0.132 4.511 4.640 0.004 0.000 0.199 554 D C 1.782 178.211 176.300 0.215 0.000 0.984 554 D CA 1.620 55.719 54.000 0.165 0.000 0.834 554 D CB -0.632 40.231 40.800 0.105 0.000 0.955 554 D HN 0.355 nan 8.370 nan 0.000 0.465 555 S N 0.443 116.227 115.700 0.141 0.000 2.359 555 S HA -0.215 4.257 4.470 0.004 0.000 0.222 555 S C 2.144 176.817 174.600 0.122 0.000 1.038 555 S CA 1.878 60.147 58.200 0.115 0.000 1.051 555 S CB -1.157 62.091 63.200 0.080 0.000 0.944 555 S HN 0.220 nan 8.310 nan 0.000 0.433 556 T N 0.579 115.210 114.554 0.128 0.000 2.720 556 T HA -0.141 4.212 4.350 0.004 0.000 0.268 556 T C 1.243 176.025 174.700 0.136 0.000 1.037 556 T CA 1.458 63.626 62.100 0.113 0.000 1.144 556 T CB -0.520 68.416 68.868 0.115 0.000 0.864 556 T HN 0.625 nan 8.240 nan 0.000 0.444 557 W N 2.186 123.497 121.300 0.019 0.000 2.333 557 W HA -0.087 4.575 4.660 0.004 0.000 0.316 557 W C 2.530 179.057 176.519 0.014 0.000 1.215 557 W CA 1.052 58.410 57.345 0.021 0.000 1.278 557 W CB -0.272 29.211 29.460 0.040 0.000 1.154 557 W HN 0.041 nan 8.180 nan 0.000 0.486 558 R N -0.187 120.417 120.500 0.173 0.000 2.082 558 R HA -0.199 4.144 4.340 0.004 0.000 0.234 558 R C 2.261 178.469 176.300 -0.154 0.000 1.136 558 R CA 2.430 58.517 56.100 -0.023 0.000 0.935 558 R CB -0.940 29.434 30.300 0.124 0.000 0.842 558 R HN 0.271 nan 8.270 nan 0.000 0.430 559 I N 0.349 120.870 120.570 -0.081 0.000 2.163 559 I HA -0.333 3.839 4.170 0.004 0.000 0.243 559 I C 2.309 178.307 176.117 -0.198 0.000 1.085 559 I CA 1.125 62.349 61.300 -0.128 0.000 1.347 559 I CB -0.157 37.793 38.000 -0.082 0.000 1.044 559 I HN 0.205 nan 8.210 nan 0.000 0.408 560 M N -0.201 119.292 119.600 -0.179 0.000 2.099 560 M HA -0.137 4.345 4.480 0.004 0.000 0.262 560 M C 2.467 178.600 176.300 -0.278 0.000 1.067 560 M CA 1.865 57.050 55.300 -0.192 0.000 1.124 560 M CB -1.768 30.760 32.600 -0.120 0.000 1.353 560 M HN 0.180 nan 8.290 nan 0.000 0.410 561 T N 0.634 114.917 114.554 -0.451 0.000 2.759 561 T HA -0.126 4.226 4.350 0.004 0.000 0.269 561 T C 1.848 176.345 174.700 -0.339 0.000 1.042 561 T CA 1.976 63.757 62.100 -0.532 0.000 1.140 561 T CB -0.300 67.945 68.868 -1.038 0.000 0.864 561 T HN 0.419 nan 8.240 nan 0.000 0.455 562 T N 2.171 116.553 114.554 -0.287 0.000 2.732 562 T HA 0.125 4.478 4.350 0.004 0.000 0.261 562 T C 1.996 176.586 174.700 -0.183 0.000 1.040 562 T CA 0.735 62.717 62.100 -0.197 0.000 1.145 562 T CB -0.418 68.354 68.868 -0.159 0.000 0.866 562 T HN 0.243 nan 8.240 nan 0.000 0.427 563 L N 1.389 122.472 121.223 -0.233 0.000 2.191 563 L HA -0.112 4.230 4.340 0.004 0.000 0.212 563 L C 2.522 179.304 176.870 -0.148 0.000 1.103 563 L CA 0.932 55.629 54.840 -0.238 0.000 0.769 563 L CB -0.612 41.237 42.059 -0.349 0.000 0.908 563 L HN 0.271 nan 8.230 nan 0.000 0.438 564 N N 0.806 119.414 118.700 -0.152 0.000 2.058 564 N HA -0.212 4.530 4.740 0.004 0.000 0.191 564 N C 1.998 177.452 175.510 -0.094 0.000 1.037 564 N CA 1.826 54.807 53.050 -0.115 0.000 0.848 564 N CB -0.083 38.322 38.487 -0.137 0.000 1.021 564 N HN 0.318 nan 8.380 nan 0.000 0.422 565 M N -1.200 118.337 119.600 -0.104 0.000 2.236 565 M HA 0.044 4.527 4.480 0.004 0.000 0.266 565 M C 1.997 178.265 176.300 -0.054 0.000 1.070 565 M CA 1.036 56.291 55.300 -0.074 0.000 1.137 565 M CB -0.543 32.015 32.600 -0.071 0.000 1.378 565 M HN 0.111 nan 8.290 nan 0.000 0.426 566 L N 2.099 123.289 121.223 -0.056 0.000 2.042 566 L HA -0.015 4.328 4.340 0.004 0.000 0.210 566 L C 2.462 179.330 176.870 -0.004 0.000 1.076 566 L CA 2.327 57.152 54.840 -0.026 0.000 0.749 566 L CB -1.251 40.792 42.059 -0.028 0.000 0.893 566 L HN 0.385 nan 8.230 nan 0.000 0.432 567 G N -1.181 107.611 108.800 -0.013 0.000 2.421 567 G HA2 -0.225 3.738 3.960 0.004 0.000 0.216 567 G HA3 -0.225 3.738 3.960 0.004 0.000 0.216 567 G C 1.524 176.420 174.900 -0.007 0.000 1.171 567 G CA 0.622 45.735 45.100 0.023 0.000 0.775 567 G HN 0.599 nan 8.290 nan 0.000 0.543 568 G N 0.382 109.154 108.800 -0.047 0.000 2.418 568 G HA2 -0.181 3.782 3.960 0.004 0.000 0.217 568 G HA3 -0.181 3.782 3.960 0.004 0.000 0.217 568 G C 1.949 176.817 174.900 -0.053 0.000 1.158 568 G CA 0.800 45.853 45.100 -0.078 0.000 0.771 568 G HN 0.421 nan 8.290 nan 0.000 0.545 569 R N -0.084 120.400 120.500 -0.028 0.000 2.081 569 R HA -0.048 4.294 4.340 0.004 0.000 0.235 569 R C 2.800 179.103 176.300 0.005 0.000 1.131 569 R CA 1.368 57.462 56.100 -0.011 0.000 0.960 569 R CB -0.370 29.927 30.300 -0.005 0.000 0.856 569 R HN 0.463 nan 8.270 nan 0.000 0.436 570 Q N 0.194 120.006 119.800 0.020 0.000 2.050 570 Q HA -0.133 4.209 4.340 0.004 0.000 0.202 570 Q C 2.291 178.318 176.000 0.045 0.000 0.980 570 Q CA 1.611 57.439 55.803 0.042 0.000 0.840 570 Q CB -0.133 28.649 28.738 0.073 0.000 0.898 570 Q HN 0.147 nan 8.270 nan 0.000 0.424 571 V N 1.408 121.339 119.914 0.028 0.000 2.250 571 V HA -0.333 3.790 4.120 0.004 0.000 0.250 571 V C 2.196 178.289 176.094 -0.002 0.000 1.060 571 V CA 1.999 64.296 62.300 -0.005 0.000 1.030 571 V CB -0.634 31.074 31.823 -0.192 0.000 0.643 571 V HN 0.357 nan 8.190 nan 0.000 0.445 572 I N 0.344 120.904 120.570 -0.017 0.000 2.127 572 I HA -0.266 3.906 4.170 0.004 0.000 0.241 572 I C 2.721 178.861 176.117 0.038 0.000 1.075 572 I CA 1.609 62.910 61.300 0.001 0.000 1.334 572 I CB -0.756 37.240 38.000 -0.007 0.000 1.040 572 I HN 0.300 nan 8.210 nan 0.000 0.405 573 A N 0.867 123.711 122.820 0.041 0.000 1.917 573 A HA -0.271 4.051 4.320 0.004 0.000 0.219 573 A C 2.537 180.180 177.584 0.098 0.000 1.182 573 A CA 2.257 54.331 52.037 0.061 0.000 0.633 573 A CB -0.955 18.069 19.000 0.040 0.000 0.819 573 A HN 0.482 nan 8.150 nan 0.000 0.448 574 A N -0.825 122.049 122.820 0.089 0.000 1.902 574 A HA 0.007 4.329 4.320 0.004 0.000 0.217 574 A C 2.241 179.965 177.584 0.233 0.000 1.181 574 A CA 1.804 53.927 52.037 0.143 0.000 0.623 574 A CB -0.873 18.205 19.000 0.130 0.000 0.818 574 A HN 0.421 nan 8.150 nan 0.000 0.443 575 V N 0.081 120.080 119.914 0.142 0.000 2.358 575 V HA -0.251 3.872 4.120 0.004 0.000 0.246 575 V C 2.451 178.603 176.094 0.097 0.000 1.047 575 V CA 2.293 64.659 62.300 0.111 0.000 1.035 575 V CB -0.630 31.235 31.823 0.070 0.000 0.658 575 V HN 0.540 nan 8.190 nan 0.000 0.452 576 K N -1.161 119.302 120.400 0.105 0.000 2.026 576 K HA -0.253 4.070 4.320 0.004 0.000 0.208 576 K C 1.934 178.595 176.600 0.102 0.000 1.048 576 K CA 1.994 58.334 56.287 0.088 0.000 0.929 576 K CB -0.393 32.157 32.500 0.084 0.000 0.713 576 K HN 0.593 nan 8.250 nan 0.000 0.439 577 W N 1.875 123.145 121.300 -0.051 0.000 2.301 577 W HA -0.349 4.312 4.660 0.003 0.000 0.325 577 W C 2.183 178.613 176.519 -0.147 0.000 1.250 577 W CA 2.638 59.933 57.345 -0.083 0.000 1.261 577 W CB -0.669 28.738 29.460 -0.089 0.000 1.157 577 W HN 0.113 nan 8.180 nan 0.000 0.473 578 A N 0.594 123.242 122.820 -0.287 0.000 1.948 578 A HA -0.258 4.064 4.320 0.004 0.000 0.220 578 A C 1.982 179.233 177.584 -0.554 0.000 1.177 578 A CA 2.164 53.690 52.037 -0.851 0.000 0.636 578 A CB -0.828 17.754 19.000 -0.698 0.000 0.815 578 A HN 0.473 nan 8.150 nan 0.000 0.449 579 K N -0.555 119.752 120.400 -0.155 0.000 2.283 579 K HA 0.017 4.339 4.320 0.004 0.000 0.202 579 K C 1.771 178.345 176.600 -0.043 0.000 1.048 579 K CA 0.935 57.232 56.287 0.016 0.000 0.948 579 K CB -0.181 32.346 32.500 0.047 0.000 0.742 579 K HN 0.468 nan 8.250 nan 0.000 0.458 580 A N 0.941 123.666 122.820 -0.158 0.000 2.267 580 A HA 0.151 4.473 4.320 0.004 0.000 0.213 580 A C 0.831 178.289 177.584 -0.211 0.000 1.192 580 A CA -0.232 51.722 52.037 -0.140 0.000 0.851 580 A CB -0.001 18.939 19.000 -0.099 0.000 0.881 580 A HN 0.084 nan 8.150 nan 0.000 0.494 581 I N 2.144 122.488 120.570 -0.376 0.000 2.517 581 I HA 0.126 4.299 4.170 0.004 0.000 0.285 581 I C -2.249 173.832 176.117 -0.061 0.000 1.106 581 I CA -1.844 59.240 61.300 -0.360 0.000 1.402 581 I CB 1.028 38.604 38.000 -0.706 0.000 1.399 581 I HN 0.048 nan 8.210 nan 0.000 0.535 582 P HA 0.028 nan 4.420 nan 0.000 0.264 582 P C 0.840 178.231 177.300 0.152 0.000 1.183 582 P CA 0.802 63.952 63.100 0.083 0.000 0.763 582 P CB 0.728 32.469 31.700 0.069 0.000 0.807 583 G N 2.801 111.658 108.800 0.095 0.000 3.757 583 G HA2 -0.411 3.551 3.960 0.004 0.000 0.215 583 G HA3 -0.411 3.551 3.960 0.004 0.000 0.215 583 G C 1.046 176.014 174.900 0.114 0.000 1.411 583 G CA 0.362 45.518 45.100 0.093 0.000 0.896 583 G HN 0.499 nan 8.290 nan 0.000 0.581 584 F N 3.561 123.514 119.950 0.005 0.000 2.091 584 F HA -0.164 4.365 4.527 0.003 0.000 0.299 584 F C 2.968 178.755 175.800 -0.021 0.000 1.103 584 F CA 2.874 60.862 58.000 -0.021 0.000 1.228 584 F CB -0.194 38.738 39.000 -0.112 0.000 0.984 584 F HN 0.422 nan 8.300 nan 0.000 0.477 585 R N 0.262 120.891 120.500 0.215 0.000 2.159 585 R HA -0.192 4.151 4.340 0.004 0.000 0.237 585 R C 1.554 177.841 176.300 -0.022 0.000 1.131 585 R CA 2.064 58.221 56.100 0.094 0.000 0.982 585 R CB -1.344 29.004 30.300 0.081 0.000 0.868 585 R HN 0.433 nan 8.270 nan 0.000 0.453 586 N N 0.574 119.261 118.700 -0.020 0.000 2.457 586 N HA 0.044 4.787 4.740 0.004 0.000 0.180 586 N C -0.035 175.445 175.510 -0.049 0.000 1.050 586 N CA -0.068 52.966 53.050 -0.027 0.000 0.906 586 N CB 0.001 38.485 38.487 -0.005 0.000 0.968 586 N HN 0.075 nan 8.380 nan 0.000 0.445 587 L N 0.830 121.987 121.223 -0.111 0.000 2.473 587 L HA 0.023 4.365 4.340 0.004 0.000 0.268 587 L C 0.807 177.625 176.870 -0.085 0.000 1.215 587 L CA -0.251 54.527 54.840 -0.104 0.000 0.823 587 L CB 0.121 42.048 42.059 -0.220 0.000 1.099 587 L HN 0.247 nan 8.230 nan 0.000 0.483 588 H N 0.523 119.535 119.070 -0.096 0.000 2.897 588 H HA -0.030 4.528 4.556 0.004 0.000 0.347 588 H C 0.695 175.966 175.328 -0.095 0.000 1.068 588 H CA 0.361 56.364 56.048 -0.075 0.000 1.426 588 H CB 0.793 30.523 29.762 -0.053 0.000 1.410 588 H HN 0.533 nan 8.280 nan 0.000 0.597 589 L N 3.030 123.870 121.223 -0.638 0.000 1.978 589 L HA -0.297 4.045 4.340 0.004 0.000 0.218 589 L C 1.482 178.272 176.870 -0.134 0.000 1.075 589 L CA 2.297 56.929 54.840 -0.346 0.000 0.767 589 L CB -0.317 41.524 42.059 -0.363 0.000 0.890 589 L HN 0.784 nan 8.230 nan 0.000 0.434 590 D N -0.311 120.095 120.400 0.010 0.000 2.228 590 D HA -0.206 4.436 4.640 0.004 0.000 0.203 590 D C 1.770 178.110 176.300 0.068 0.000 0.988 590 D CA 1.455 55.522 54.000 0.112 0.000 0.864 590 D CB -0.382 40.541 40.800 0.205 0.000 0.928 590 D HN 0.500 nan 8.370 nan 0.000 0.469 591 D N 0.559 121.006 120.400 0.078 0.000 2.144 591 D HA -0.091 4.552 4.640 0.004 0.000 0.200 591 D C 2.180 178.428 176.300 -0.088 0.000 0.978 591 D CA 0.667 54.661 54.000 -0.011 0.000 0.833 591 D CB -0.147 40.645 40.800 -0.013 0.000 0.961 591 D HN 0.327 nan 8.370 nan 0.000 0.470 592 Q N -0.341 119.352 119.800 -0.179 0.000 2.050 592 Q HA -0.155 4.187 4.340 0.004 0.000 0.202 592 Q C 2.110 178.168 176.000 0.097 0.000 0.980 592 Q CA 1.159 56.831 55.803 -0.218 0.000 0.840 592 Q CB -0.176 28.425 28.738 -0.229 0.000 0.898 592 Q HN 0.179 nan 8.270 nan 0.000 0.424 593 M N 0.519 120.144 119.600 0.041 0.000 2.106 593 M HA -0.177 4.306 4.480 0.004 0.000 0.259 593 M C 1.779 178.080 176.300 0.001 0.000 1.068 593 M CA 1.895 57.221 55.300 0.042 0.000 1.100 593 M CB -0.494 32.112 32.600 0.011 0.000 1.351 593 M HN 0.081 nan 8.290 nan 0.000 0.404 594 T N 0.753 115.277 114.554 -0.050 0.000 2.737 594 T HA -0.053 4.299 4.350 0.004 0.000 0.265 594 T C 1.719 176.270 174.700 -0.249 0.000 1.038 594 T CA 1.302 63.272 62.100 -0.216 0.000 1.144 594 T CB -0.327 68.442 68.868 -0.165 0.000 0.866 594 T HN 0.234 nan 8.240 nan 0.000 0.434 595 L N 0.793 122.049 121.223 0.054 0.000 2.079 595 L HA 0.020 4.362 4.340 0.004 0.000 0.210 595 L C 2.340 179.371 176.870 0.268 0.000 1.081 595 L CA 1.396 56.397 54.840 0.269 0.000 0.752 595 L CB -1.485 40.845 42.059 0.452 0.000 0.896 595 L HN 0.301 nan 8.230 nan 0.000 0.433 596 L N -1.167 120.204 121.223 0.246 0.000 2.093 596 L HA -0.215 4.127 4.340 0.004 0.000 0.208 596 L C 2.669 179.694 176.870 0.259 0.000 1.085 596 L CA 0.954 55.940 54.840 0.244 0.000 0.755 596 L CB -0.261 41.925 42.059 0.211 0.000 0.904 596 L HN 0.350 nan 8.230 nan 0.000 0.435 597 Q N -1.167 118.699 119.800 0.110 0.000 2.124 597 Q HA -0.209 4.134 4.340 0.004 0.000 0.202 597 Q C 2.051 178.181 176.000 0.217 0.000 0.977 597 Q CA 1.519 57.405 55.803 0.138 0.000 0.850 597 Q CB -0.068 28.621 28.738 -0.081 0.000 0.901 597 Q HN 0.491 nan 8.270 nan 0.000 0.429 598 Y N -0.266 120.144 120.300 0.184 0.000 2.337 598 Y HA -0.086 4.468 4.550 0.006 0.000 0.293 598 Y C 2.612 178.502 175.900 -0.016 0.000 1.123 598 Y CA 1.102 59.239 58.100 0.061 0.000 1.201 598 Y CB -0.307 38.193 38.460 0.066 0.000 1.011 598 Y HN 0.143 nan 8.280 nan 0.000 0.545 599 S N -0.268 115.557 115.700 0.207 0.000 2.497 599 S HA -0.069 4.404 4.470 0.004 0.000 0.218 599 S C 1.848 176.454 174.600 0.011 0.000 1.023 599 S CA -0.011 58.241 58.200 0.086 0.000 0.913 599 S CB -1.071 62.220 63.200 0.150 0.000 0.800 599 S HN 0.633 nan 8.310 nan 0.000 0.505 600 W N 1.792 123.127 121.300 0.059 0.000 2.304 600 W HA -0.246 4.418 4.660 0.006 0.000 0.315 600 W C 1.745 178.278 176.519 0.023 0.000 1.233 600 W CA 1.407 58.775 57.345 0.039 0.000 1.261 600 W CB -1.186 28.297 29.460 0.039 0.000 1.150 600 W HN 0.403 nan 8.180 nan 0.000 0.494 601 M N 2.121 121.067 119.600 -1.091 0.000 2.108 601 M HA -0.180 4.303 4.480 0.004 0.000 0.261 601 M C 2.642 178.738 176.300 -0.341 0.000 1.066 601 M CA 2.657 57.398 55.300 -0.933 0.000 1.107 601 M CB -1.042 30.866 32.600 -1.153 0.000 1.356 601 M HN 0.046 nan 8.290 nan 0.000 0.406 602 S N -0.114 115.414 115.700 -0.286 0.000 2.365 602 S HA -0.145 4.327 4.470 0.004 0.000 0.225 602 S C 1.832 176.394 174.600 -0.062 0.000 1.039 602 S CA 1.683 59.788 58.200 -0.158 0.000 1.033 602 S CB -0.491 62.601 63.200 -0.180 0.000 0.887 602 S HN 0.588 nan 8.310 nan 0.000 0.447 603 L N 0.127 121.325 121.223 -0.042 0.000 2.017 603 L HA -0.117 4.226 4.340 0.004 0.000 0.208 603 L C 2.654 179.541 176.870 0.028 0.000 1.073 603 L CA 1.415 56.238 54.840 -0.028 0.000 0.745 603 L CB -0.433 41.611 42.059 -0.025 0.000 0.894 603 L HN 0.371 nan 8.230 nan 0.000 0.432 604 M N -0.718 118.925 119.600 0.071 0.000 2.132 604 M HA -0.167 4.315 4.480 0.004 0.000 0.263 604 M C 2.484 178.851 176.300 0.111 0.000 1.065 604 M CA 1.845 57.209 55.300 0.107 0.000 1.122 604 M CB -0.388 32.316 32.600 0.174 0.000 1.365 604 M HN 0.309 nan 8.290 nan 0.000 0.411 605 A N -0.170 122.704 122.820 0.091 0.000 1.883 605 A HA -0.204 4.119 4.320 0.004 0.000 0.217 605 A C 1.988 179.672 177.584 0.166 0.000 1.186 605 A CA 1.552 53.653 52.037 0.106 0.000 0.624 605 A CB -1.030 18.016 19.000 0.076 0.000 0.822 605 A HN 0.460 nan 8.150 nan 0.000 0.444 606 F N 0.578 120.545 119.950 0.029 0.000 2.102 606 F HA -0.071 4.458 4.527 0.003 0.000 0.298 606 F C 2.688 178.622 175.800 0.224 0.000 1.105 606 F CA 0.918 58.976 58.000 0.097 0.000 1.239 606 F CB -0.611 38.410 39.000 0.034 0.000 0.991 606 F HN 0.257 nan 8.300 nan 0.000 0.474 607 A N -0.065 122.920 122.820 0.274 0.000 1.883 607 A HA -0.203 4.120 4.320 0.004 0.000 0.217 607 A C 2.128 179.793 177.584 0.135 0.000 1.186 607 A CA 1.814 53.991 52.037 0.234 0.000 0.624 607 A CB -1.317 17.754 19.000 0.119 0.000 0.822 607 A HN 0.444 nan 8.150 nan 0.000 0.444 608 L N 0.215 121.487 121.223 0.081 0.000 2.012 608 L HA -0.051 4.291 4.340 0.004 0.000 0.210 608 L C 2.388 179.220 176.870 -0.063 0.000 1.073 608 L CA 2.495 57.335 54.840 -0.000 0.000 0.748 608 L CB -1.196 40.867 42.059 0.008 0.000 0.891 608 L HN 0.306 nan 8.230 nan 0.000 0.431 609 G N -0.725 108.043 108.800 -0.052 0.000 2.491 609 G HA2 -0.356 3.606 3.960 0.004 0.000 0.218 609 G HA3 -0.356 3.606 3.960 0.004 0.000 0.218 609 G C 1.478 176.298 174.900 -0.132 0.000 1.180 609 G CA 0.869 45.894 45.100 -0.125 0.000 0.774 609 G HN 0.656 nan 8.290 nan 0.000 0.562 610 W N 1.629 122.723 121.300 -0.343 0.000 2.333 610 W HA -0.085 4.577 4.660 0.003 0.000 0.316 610 W C 2.680 179.063 176.519 -0.227 0.000 1.215 610 W CA 1.575 58.685 57.345 -0.391 0.000 1.278 610 W CB -0.302 28.595 29.460 -0.939 0.000 1.154 610 W HN 0.169 nan 8.180 nan 0.000 0.486 611 R N 0.240 120.701 120.500 -0.066 0.000 2.103 611 R HA -0.168 4.174 4.340 0.004 0.000 0.242 611 R C 2.402 178.554 176.300 -0.246 0.000 1.142 611 R CA 2.231 58.246 56.100 -0.141 0.000 0.960 611 R CB -0.838 29.443 30.300 -0.031 0.000 0.858 611 R HN 0.089 nan 8.270 nan 0.000 0.439 612 S N 0.037 115.609 115.700 -0.214 0.000 2.423 612 S HA -0.150 4.322 4.470 0.004 0.000 0.231 612 S C 1.513 175.989 174.600 -0.208 0.000 1.014 612 S CA 0.993 59.061 58.200 -0.219 0.000 0.965 612 S CB -0.262 62.806 63.200 -0.220 0.000 0.785 612 S HN 0.436 nan 8.310 nan 0.000 0.495 613 Y N 2.405 122.474 120.300 -0.384 0.000 2.286 613 Y HA 0.106 4.659 4.550 0.005 0.000 0.293 613 Y C 1.991 177.629 175.900 -0.437 0.000 1.124 613 Y CA 1.094 58.959 58.100 -0.391 0.000 1.178 613 Y CB -0.204 37.981 38.460 -0.459 0.000 1.010 613 Y HN -0.017 nan 8.280 nan 0.000 0.536 614 R N 0.638 120.594 120.500 -0.906 0.000 2.276 614 R HA -0.068 4.275 4.340 0.004 0.000 0.203 614 R C 1.896 177.896 176.300 -0.499 0.000 1.017 614 R CA 1.105 56.659 56.100 -0.910 0.000 1.010 614 R CB -0.143 29.598 30.300 -0.931 0.000 0.900 614 R HN 0.633 nan 8.270 nan 0.000 0.469 615 Q N -0.839 118.741 119.800 -0.366 0.000 2.123 615 Q HA 0.027 4.369 4.340 0.004 0.000 0.196 615 Q C 1.605 177.481 176.000 -0.207 0.000 0.958 615 Q CA 1.775 57.432 55.803 -0.244 0.000 0.841 615 Q CB 0.003 28.627 28.738 -0.191 0.000 0.915 615 Q HN 0.019 nan 8.270 nan 0.000 0.455 616 S N -2.072 113.503 115.700 -0.208 0.000 2.658 616 S HA 0.201 4.674 4.470 0.004 0.000 0.277 616 S C 0.109 174.615 174.600 -0.157 0.000 1.078 616 S CA 0.305 58.407 58.200 -0.163 0.000 1.124 616 S CB 0.183 63.302 63.200 -0.136 0.000 1.016 616 S HN 0.392 nan 8.310 nan 0.000 0.543 617 S N 0.396 115.995 115.700 -0.169 0.000 3.270 617 S HA -0.143 4.330 4.470 0.004 0.000 0.293 617 S C 0.256 174.672 174.600 -0.306 0.000 1.278 617 S CA 0.932 59.015 58.200 -0.196 0.000 1.038 617 S CB -2.177 61.018 63.200 -0.009 0.000 1.218 617 S HN 1.166 nan 8.310 nan 0.000 0.659 618 A N 0.965 123.658 122.820 -0.212 0.000 2.352 618 A HA 0.764 5.086 4.320 0.004 0.000 0.299 618 A C 0.024 177.504 177.584 -0.173 0.000 1.160 618 A CA -0.795 51.132 52.037 -0.183 0.000 0.933 618 A CB 0.592 19.517 19.000 -0.125 0.000 1.387 618 A HN 0.376 nan 8.150 nan 0.000 0.487 619 N N 0.081 118.700 118.700 -0.134 0.000 3.105 619 N HA 0.469 5.211 4.740 0.004 0.000 0.256 619 N C -1.132 174.319 175.510 -0.098 0.000 1.174 619 N CA -0.016 52.964 53.050 -0.116 0.000 1.030 619 N CB 0.231 38.664 38.487 -0.090 0.000 1.305 619 N HN 0.440 nan 8.380 nan 0.000 0.509 620 L N 0.233 121.384 121.223 -0.119 0.000 2.303 620 L HA 0.592 4.934 4.340 0.004 0.000 0.266 620 L C -0.358 176.402 176.870 -0.183 0.000 1.011 620 L CA -1.147 53.622 54.840 -0.119 0.000 0.818 620 L CB 1.726 43.723 42.059 -0.103 0.000 1.326 620 L HN 0.116 nan 8.230 nan 0.000 0.435 621 L N 1.216 122.292 121.223 -0.245 0.000 2.295 621 L HA 0.319 4.662 4.340 0.004 0.000 0.285 621 L C -0.586 175.980 176.870 -0.507 0.000 1.035 621 L CA -0.311 54.237 54.840 -0.486 0.000 0.806 621 L CB 1.927 43.496 42.059 -0.817 0.000 1.214 621 L HN 0.682 nan 8.230 nan 0.000 0.426 622 C N 4.095 123.127 119.300 -0.446 0.000 2.185 622 C HA 0.296 4.758 4.460 0.004 0.000 0.357 622 C C 1.419 176.268 174.990 -0.235 0.000 1.053 622 C CA -0.638 58.222 59.018 -0.262 0.000 1.552 622 C CB -1.467 26.168 27.740 -0.175 0.000 1.679 622 C HN 0.786 nan 8.230 nan 0.000 0.453 623 F N 2.737 122.677 119.950 -0.016 0.000 2.113 623 F HA 0.152 4.681 4.527 0.003 0.000 0.297 623 F C 1.608 177.408 175.800 -0.002 0.000 1.103 623 F CA 1.425 59.422 58.000 -0.005 0.000 1.248 623 F CB -0.081 38.915 39.000 -0.007 0.000 0.999 623 F HN 0.607 nan 8.300 nan 0.000 0.475 624 A N -1.445 121.488 122.820 0.188 0.000 2.593 624 A HA 0.528 4.850 4.320 0.004 0.000 0.290 624 A C -2.132 175.484 177.584 0.053 0.000 1.126 624 A CA -1.099 50.995 52.037 0.094 0.000 0.695 624 A CB 0.400 19.452 19.000 0.087 0.000 1.290 624 A HN -0.155 nan 8.150 nan 0.000 0.414 625 P HA -0.051 nan 4.420 nan 0.000 0.221 625 P C 0.257 177.565 177.300 0.013 0.000 1.150 625 P CA 1.591 64.695 63.100 0.007 0.000 0.800 625 P CB 0.082 31.783 31.700 0.001 0.000 0.787 626 D N -1.496 118.919 120.400 0.026 0.000 2.342 626 D HA 0.047 4.689 4.640 0.004 0.000 0.221 626 D C 0.340 176.664 176.300 0.040 0.000 1.101 626 D CA 0.029 54.044 54.000 0.025 0.000 0.837 626 D CB -0.291 40.521 40.800 0.020 0.000 0.938 626 D HN 0.184 nan 8.370 nan 0.000 0.508 627 L N 1.152 122.414 121.223 0.065 0.000 2.489 627 L HA 0.385 4.728 4.340 0.004 0.000 0.257 627 L C -1.436 175.527 176.870 0.155 0.000 1.215 627 L CA -0.450 54.454 54.840 0.107 0.000 0.915 627 L CB 0.712 42.840 42.059 0.116 0.000 1.146 627 L HN -0.164 nan 8.230 nan 0.000 0.494 628 I N 3.324 123.946 120.570 0.086 0.000 2.354 628 I HA 0.401 4.573 4.170 0.004 0.000 0.292 628 I C -0.134 176.020 176.117 0.061 0.000 0.989 628 I CA -0.380 60.947 61.300 0.045 0.000 1.188 628 I CB 2.045 40.036 38.000 -0.015 0.000 1.342 628 I HN 0.303 nan 8.210 nan 0.000 0.457 629 I N 6.071 126.682 120.570 0.069 0.000 2.362 629 I HA 0.223 4.395 4.170 0.004 0.000 0.289 629 I C -0.253 175.881 176.117 0.027 0.000 0.994 629 I CA -0.771 60.584 61.300 0.092 0.000 1.158 629 I CB 1.439 39.572 38.000 0.221 0.000 1.315 629 I HN 0.649 nan 8.210 nan 0.000 0.451 630 N N 4.218 122.931 118.700 0.021 0.000 2.381 630 N HA 0.146 4.888 4.740 0.004 0.000 0.254 630 N C 0.893 176.404 175.510 0.001 0.000 1.264 630 N CA 0.106 53.154 53.050 -0.002 0.000 0.942 630 N CB 0.429 38.914 38.487 -0.003 0.000 1.190 630 N HN 0.595 nan 8.380 nan 0.000 0.495 631 E N -1.056 119.137 120.200 -0.012 0.000 2.153 631 E HA -0.208 4.144 4.350 0.004 0.000 0.194 631 E C 2.133 178.739 176.600 0.009 0.000 0.988 631 E CA 2.379 58.774 56.400 -0.008 0.000 0.811 631 E CB -1.682 28.006 29.700 -0.021 0.000 0.746 631 E HN 0.835 nan 8.360 nan 0.000 0.466 632 Q N 0.220 120.023 119.800 0.006 0.000 2.083 632 Q HA 0.025 4.367 4.340 0.004 0.000 0.198 632 Q C 2.354 178.367 176.000 0.022 0.000 0.969 632 Q CA 1.477 57.286 55.803 0.009 0.000 0.838 632 Q CB -0.376 28.364 28.738 0.003 0.000 0.900 632 Q HN 0.387 nan 8.270 nan 0.000 0.436 633 R N -0.338 120.179 120.500 0.028 0.000 2.096 633 R HA 0.074 4.417 4.340 0.004 0.000 0.235 633 R C 2.081 178.415 176.300 0.056 0.000 1.127 633 R CA 1.757 57.881 56.100 0.041 0.000 0.968 633 R CB -0.490 29.838 30.300 0.047 0.000 0.861 633 R HN 0.629 nan 8.270 nan 0.000 0.440 634 M N -0.440 119.197 119.600 0.062 0.000 2.557 634 M HA -0.058 4.424 4.480 0.004 0.000 0.259 634 M C 1.313 177.681 176.300 0.114 0.000 1.086 634 M CA 1.136 56.486 55.300 0.083 0.000 1.096 634 M CB 0.273 32.915 32.600 0.071 0.000 1.424 634 M HN -0.028 nan 8.290 nan 0.000 0.488 635 T N 0.186 114.789 114.554 0.083 0.000 3.067 635 T HA 0.102 4.454 4.350 0.004 0.000 0.261 635 T C 0.510 175.232 174.700 0.037 0.000 1.110 635 T CA 0.215 62.352 62.100 0.063 0.000 1.113 635 T CB -0.100 68.764 68.868 -0.005 0.000 0.917 635 T HN 0.061 nan 8.240 nan 0.000 0.499 636 L N 2.032 123.285 121.223 0.050 0.000 2.485 636 L HA 0.173 4.515 4.340 0.004 0.000 0.275 636 L C -1.335 175.577 176.870 0.070 0.000 1.207 636 L CA -1.404 53.461 54.840 0.042 0.000 0.855 636 L CB 0.190 42.276 42.059 0.044 0.000 1.114 636 L HN -0.096 nan 8.230 nan 0.000 0.485 637 P HA -0.170 nan 4.420 nan 0.000 0.220 637 P C 0.518 177.883 177.300 0.108 0.000 1.144 637 P CA 1.189 64.339 63.100 0.082 0.000 0.800 637 P CB 0.023 31.756 31.700 0.055 0.000 0.772 638 D N -2.544 117.911 120.400 0.092 0.000 2.336 638 D HA -0.026 4.617 4.640 0.004 0.000 0.229 638 D C 1.261 177.610 176.300 0.082 0.000 1.061 638 D CA 0.724 54.783 54.000 0.098 0.000 0.875 638 D CB -0.339 40.512 40.800 0.084 0.000 0.904 638 D HN 0.181 nan 8.370 nan 0.000 0.525 639 M N -1.381 118.268 119.600 0.082 0.000 2.195 639 M HA 0.035 4.517 4.480 0.004 0.000 0.243 639 M C 1.456 177.781 176.300 0.042 0.000 1.313 639 M CA -0.248 55.077 55.300 0.042 0.000 1.077 639 M CB -0.435 32.203 32.600 0.065 0.000 1.664 639 M HN -0.113 nan 8.290 nan 0.000 0.584 640 Y N 3.312 123.599 120.300 -0.021 0.000 2.002 640 Y HA -0.333 4.219 4.550 0.003 0.000 0.268 640 Y C 1.856 177.720 175.900 -0.060 0.000 1.177 640 Y CA 2.532 60.612 58.100 -0.032 0.000 1.111 640 Y CB -0.577 37.872 38.460 -0.018 0.000 0.952 640 Y HN 0.243 nan 8.280 nan 0.000 0.491 641 D N -0.371 119.921 120.400 -0.179 0.000 2.218 641 D HA -0.171 4.471 4.640 0.004 0.000 0.204 641 D C 2.079 178.236 176.300 -0.238 0.000 0.976 641 D CA 1.654 55.493 54.000 -0.268 0.000 0.853 641 D CB -0.199 40.610 40.800 0.015 0.000 0.939 641 D HN 0.689 nan 8.370 nan 0.000 0.481 642 Q N -0.298 119.305 119.800 -0.329 0.000 2.033 642 Q HA -0.022 4.320 4.340 0.004 0.000 0.196 642 Q C 2.416 178.315 176.000 -0.170 0.000 0.970 642 Q CA 1.045 56.606 55.803 -0.402 0.000 0.828 642 Q CB -0.272 28.068 28.738 -0.662 0.000 0.895 642 Q HN 0.249 nan 8.270 nan 0.000 0.440 643 C N 1.481 120.693 119.300 -0.148 0.000 2.481 643 C HA 0.013 4.475 4.460 0.004 0.000 0.275 643 C C 2.458 177.371 174.990 -0.129 0.000 1.419 643 C CA 0.084 59.063 59.018 -0.064 0.000 1.773 643 C CB -0.797 26.947 27.740 0.005 0.000 1.862 643 C HN 0.520 nan 8.230 nan 0.000 0.530 644 K N 0.945 121.159 120.400 -0.310 0.000 2.052 644 K HA -0.262 4.060 4.320 0.004 0.000 0.215 644 K C 1.863 178.280 176.600 -0.305 0.000 1.053 644 K CA 1.896 57.911 56.287 -0.454 0.000 0.934 644 K CB -0.366 31.612 32.500 -0.871 0.000 0.717 644 K HN 0.593 nan 8.250 nan 0.000 0.450 645 H N -0.341 118.655 119.070 -0.124 0.000 2.470 645 H HA 0.011 4.568 4.556 0.003 0.000 0.289 645 H C 2.108 177.465 175.328 0.048 0.000 1.033 645 H CA 1.462 57.482 56.048 -0.047 0.000 1.331 645 H CB 0.049 29.760 29.762 -0.085 0.000 1.414 645 H HN 0.369 nan 8.280 nan 0.000 0.545 646 M N -0.118 119.546 119.600 0.106 0.000 2.248 646 M HA -0.045 4.437 4.480 0.004 0.000 0.265 646 M C 2.414 178.724 176.300 0.017 0.000 1.079 646 M CA 0.836 56.175 55.300 0.065 0.000 1.150 646 M CB -0.157 32.464 32.600 0.035 0.000 1.366 646 M HN 0.102 nan 8.290 nan 0.000 0.433 647 L N -0.547 120.670 121.223 -0.011 0.000 2.043 647 L HA -0.274 4.068 4.340 0.004 0.000 0.212 647 L C 2.635 179.504 176.870 -0.002 0.000 1.075 647 L CA 1.734 56.553 54.840 -0.036 0.000 0.752 647 L CB -0.798 41.238 42.059 -0.039 0.000 0.891 647 L HN 0.279 nan 8.230 nan 0.000 0.432 648 Y N 0.018 120.280 120.300 -0.063 0.000 2.030 648 Y HA -0.402 4.151 4.550 0.006 0.000 0.272 648 Y C 2.606 178.489 175.900 -0.029 0.000 1.185 648 Y CA 2.342 60.418 58.100 -0.039 0.000 1.120 648 Y CB -0.468 37.985 38.460 -0.011 0.000 0.955 648 Y HN 0.004 nan 8.280 nan 0.000 0.495 649 V N -0.771 119.071 119.914 -0.120 0.000 2.343 649 V HA -0.245 3.877 4.120 0.004 0.000 0.247 649 V C 2.422 178.371 176.094 -0.242 0.000 1.051 649 V CA 2.459 64.634 62.300 -0.208 0.000 1.036 649 V CB -0.811 31.033 31.823 0.036 0.000 0.654 649 V HN 0.635 nan 8.190 nan 0.000 0.451 650 S N -0.049 115.547 115.700 -0.173 0.000 2.354 650 S HA -0.226 4.246 4.470 0.004 0.000 0.219 650 S C 2.200 176.687 174.600 -0.188 0.000 1.035 650 S CA 2.339 60.437 58.200 -0.171 0.000 1.037 650 S CB -0.667 62.449 63.200 -0.139 0.000 0.956 650 S HN 0.808 nan 8.310 nan 0.000 0.428 651 S N 1.019 116.615 115.700 -0.173 0.000 2.380 651 S HA -0.190 4.283 4.470 0.004 0.000 0.229 651 S C 1.867 176.355 174.600 -0.186 0.000 1.043 651 S CA 1.750 59.860 58.200 -0.149 0.000 1.038 651 S CB -0.686 62.443 63.200 -0.119 0.000 0.872 651 S HN 0.554 nan 8.310 nan 0.000 0.456 652 E N 1.193 121.192 120.200 -0.336 0.000 2.072 652 E HA 0.009 4.362 4.350 0.004 0.000 0.191 652 E C 1.918 178.335 176.600 -0.305 0.000 0.985 652 E CA 0.856 57.043 56.400 -0.355 0.000 0.801 652 E CB -0.397 28.971 29.700 -0.554 0.000 0.750 652 E HN 0.488 nan 8.360 nan 0.000 0.452 653 L N 0.034 121.025 121.223 -0.387 0.000 2.131 653 L HA -0.170 4.172 4.340 0.004 0.000 0.210 653 L C 2.636 178.961 176.870 -0.908 0.000 1.092 653 L CA 1.336 55.815 54.840 -0.602 0.000 0.759 653 L CB -0.493 41.138 42.059 -0.713 0.000 0.903 653 L HN 0.330 nan 8.230 nan 0.000 0.435 654 H N 0.433 119.094 119.070 -0.681 0.000 2.403 654 H HA -0.096 4.462 4.556 0.003 0.000 0.298 654 H C 2.345 177.558 175.328 -0.193 0.000 1.059 654 H CA 1.130 56.963 56.048 -0.358 0.000 1.363 654 H CB 0.250 29.976 29.762 -0.060 0.000 1.410 654 H HN 0.208 nan 8.280 nan 0.000 0.528 655 R N 0.418 120.850 120.500 -0.114 0.000 2.081 655 R HA -0.072 4.270 4.340 0.004 0.000 0.235 655 R C 2.146 178.357 176.300 -0.149 0.000 1.131 655 R CA 1.239 57.286 56.100 -0.088 0.000 0.960 655 R CB -0.028 30.242 30.300 -0.051 0.000 0.856 655 R HN 0.312 nan 8.270 nan 0.000 0.436 656 L N 0.753 121.869 121.223 -0.179 0.000 2.567 656 L HA 0.064 4.407 4.340 0.004 0.000 0.225 656 L C 0.191 176.982 176.870 -0.132 0.000 1.119 656 L CA 0.047 54.809 54.840 -0.130 0.000 0.871 656 L CB 0.204 42.199 42.059 -0.107 0.000 1.036 656 L HN 0.181 nan 8.230 nan 0.000 0.459 657 Q N 0.534 120.203 119.800 -0.218 0.000 2.443 657 Q HA -0.170 4.173 4.340 0.004 0.000 0.337 657 Q C -0.386 175.622 176.000 0.013 0.000 1.401 657 Q CA 0.388 56.126 55.803 -0.108 0.000 0.943 657 Q CB -1.886 26.811 28.738 -0.068 0.000 1.177 657 Q HN 0.161 nan 8.270 nan 0.000 0.394 658 V N 1.686 121.575 119.914 -0.041 0.000 2.585 658 V HA 0.085 4.207 4.120 0.004 0.000 0.296 658 V C 1.228 177.560 176.094 0.397 0.000 1.035 658 V CA 0.706 63.098 62.300 0.154 0.000 1.084 658 V CB 1.377 33.298 31.823 0.162 0.000 0.953 658 V HN 0.605 nan 8.190 nan 0.000 0.483 659 S N 4.619 120.516 115.700 0.330 0.000 2.603 659 S HA 0.200 4.673 4.470 0.004 0.000 0.268 659 S C 0.728 175.601 174.600 0.455 0.000 1.317 659 S CA -0.275 58.153 58.200 0.380 0.000 1.012 659 S CB 0.574 63.914 63.200 0.234 0.000 0.926 659 S HN 0.629 nan 8.310 nan 0.000 0.539 660 Y N 1.273 121.762 120.300 0.315 0.000 2.145 660 Y HA -0.103 4.449 4.550 0.004 0.000 0.286 660 Y C 2.276 178.185 175.900 0.014 0.000 1.145 660 Y CA 2.157 60.290 58.100 0.054 0.000 1.148 660 Y CB -0.571 37.966 38.460 0.128 0.000 0.981 660 Y HN 0.892 nan 8.280 nan 0.000 0.507 661 E N -0.254 119.984 120.200 0.063 0.000 2.110 661 E HA -0.205 4.147 4.350 0.004 0.000 0.193 661 E C 2.039 178.622 176.600 -0.028 0.000 0.988 661 E CA 1.257 57.636 56.400 -0.036 0.000 0.804 661 E CB -0.080 29.651 29.700 0.051 0.000 0.745 661 E HN 0.640 nan 8.360 nan 0.000 0.458 662 E N 0.286 120.518 120.200 0.054 0.000 2.005 662 E HA -0.237 4.115 4.350 0.004 0.000 0.198 662 E C 1.949 178.571 176.600 0.036 0.000 1.010 662 E CA 1.322 57.763 56.400 0.069 0.000 0.825 662 E CB -0.367 29.408 29.700 0.126 0.000 0.769 662 E HN 0.262 nan 8.360 nan 0.000 0.456 663 Y N 1.697 121.943 120.300 -0.090 0.000 2.132 663 Y HA -0.305 4.247 4.550 0.003 0.000 0.280 663 Y C 1.917 177.691 175.900 -0.209 0.000 1.193 663 Y CA 1.659 59.666 58.100 -0.156 0.000 1.157 663 Y CB -0.343 37.744 38.460 -0.621 0.000 0.966 663 Y HN 0.003 nan 8.280 nan 0.000 0.511 664 L N -1.331 119.602 121.223 -0.483 0.000 2.056 664 L HA -0.278 4.064 4.340 0.004 0.000 0.207 664 L C 2.616 179.314 176.870 -0.288 0.000 1.078 664 L CA 1.355 55.888 54.840 -0.510 0.000 0.749 664 L CB -0.838 40.962 42.059 -0.433 0.000 0.901 664 L HN 0.370 nan 8.230 nan 0.000 0.433 665 C N -0.624 118.578 119.300 -0.164 0.000 2.440 665 C HA -0.137 4.326 4.460 0.004 0.000 0.278 665 C C 2.874 177.792 174.990 -0.120 0.000 1.295 665 C CA 0.561 59.538 59.018 -0.069 0.000 1.738 665 C CB -0.621 27.133 27.740 0.023 0.000 1.987 665 C HN 0.480 nan 8.230 nan 0.000 0.492 666 M N 0.716 120.227 119.600 -0.148 0.000 2.086 666 M HA -0.178 4.304 4.480 0.004 0.000 0.261 666 M C 2.341 178.413 176.300 -0.381 0.000 1.067 666 M CA 1.733 56.901 55.300 -0.220 0.000 1.116 666 M CB -0.593 31.965 32.600 -0.071 0.000 1.348 666 M HN 0.321 nan 8.290 nan 0.000 0.407 667 K N 0.037 120.198 120.400 -0.400 0.000 2.074 667 K HA -0.159 4.163 4.320 0.004 0.000 0.209 667 K C 1.740 178.260 176.600 -0.134 0.000 1.048 667 K CA 2.061 58.117 56.287 -0.386 0.000 0.926 667 K CB -0.112 32.045 32.500 -0.572 0.000 0.713 667 K HN 0.263 nan 8.250 nan 0.000 0.444 668 T N 1.391 115.883 114.554 -0.104 0.000 2.708 668 T HA -0.110 4.242 4.350 0.004 0.000 0.266 668 T C 1.685 176.253 174.700 -0.220 0.000 1.037 668 T CA 1.321 63.307 62.100 -0.189 0.000 1.146 668 T CB -0.141 68.392 68.868 -0.558 0.000 0.865 668 T HN 0.164 nan 8.240 nan 0.000 0.435 669 L N 0.265 121.387 121.223 -0.169 0.000 2.191 669 L HA -0.045 4.297 4.340 0.004 0.000 0.212 669 L C 2.175 179.013 176.870 -0.054 0.000 1.103 669 L CA 0.492 55.295 54.840 -0.061 0.000 0.769 669 L CB -0.403 41.673 42.059 0.028 0.000 0.908 669 L HN 0.227 nan 8.230 nan 0.000 0.438 670 L N -0.913 120.222 121.223 -0.147 0.000 2.217 670 L HA -0.171 4.171 4.340 0.004 0.000 0.211 670 L C 2.175 179.029 176.870 -0.027 0.000 1.107 670 L CA 1.193 55.939 54.840 -0.158 0.000 0.783 670 L CB -0.736 41.136 42.059 -0.311 0.000 0.919 670 L HN 0.176 nan 8.230 nan 0.000 0.442 671 L N -0.710 120.530 121.223 0.028 0.000 2.191 671 L HA -0.095 4.247 4.340 0.004 0.000 0.212 671 L C 1.216 178.208 176.870 0.202 0.000 1.103 671 L CA 1.707 56.608 54.840 0.102 0.000 0.769 671 L CB -0.330 41.718 42.059 -0.020 0.000 0.908 671 L HN 0.191 nan 8.230 nan 0.000 0.438 672 L N -0.785 120.535 121.223 0.162 0.000 3.096 672 L HA 0.258 4.600 4.340 0.004 0.000 0.247 672 L C 1.232 178.262 176.870 0.266 0.000 1.321 672 L CA 0.412 55.427 54.840 0.291 0.000 1.044 672 L CB -0.152 41.921 42.059 0.024 0.000 1.434 672 L HN 0.170 nan 8.230 nan 0.000 0.533 673 S N -2.652 113.169 115.700 0.202 0.000 2.523 673 S HA 0.251 4.723 4.470 0.004 0.000 0.217 673 S C 0.498 175.220 174.600 0.204 0.000 0.996 673 S CA -0.325 57.961 58.200 0.143 0.000 0.921 673 S CB 0.428 63.618 63.200 -0.016 0.000 0.829 673 S HN 0.232 nan 8.310 nan 0.000 0.495 674 S N 1.227 117.033 115.700 0.176 0.000 2.603 674 S HA 0.669 5.141 4.470 0.004 0.000 0.274 674 S C -0.771 173.807 174.600 -0.037 0.000 1.168 674 S CA -0.568 57.640 58.200 0.014 0.000 0.963 674 S CB 1.682 64.841 63.200 -0.067 0.000 1.078 674 S HN 0.898 nan 8.310 nan 0.000 0.477 675 V N -0.700 119.112 119.914 -0.170 0.000 3.102 675 V HA 0.851 4.973 4.120 0.004 0.000 0.312 675 V C -3.277 172.715 176.094 -0.171 0.000 1.135 675 V CA -3.190 59.020 62.300 -0.150 0.000 1.022 675 V CB 1.535 33.172 31.823 -0.309 0.000 1.056 675 V HN 0.546 nan 8.190 nan 0.000 0.436 676 P HA 0.218 nan 4.420 nan 0.000 0.268 676 P C 0.468 177.742 177.300 -0.044 0.000 1.205 676 P CA -0.097 63.017 63.100 0.024 0.000 0.771 676 P CB 0.695 32.460 31.700 0.108 0.000 0.858 677 K N 2.843 123.221 120.400 -0.038 0.000 2.044 677 K HA -0.253 4.069 4.320 0.004 0.000 0.210 677 K C 1.180 177.762 176.600 -0.030 0.000 1.049 677 K CA 2.378 58.641 56.287 -0.040 0.000 0.927 677 K CB -0.323 32.162 32.500 -0.026 0.000 0.713 677 K HN 0.515 nan 8.250 nan 0.000 0.443 678 D N -1.329 119.062 120.400 -0.015 0.000 2.194 678 D HA 0.066 4.708 4.640 0.004 0.000 0.204 678 D C 1.004 177.289 176.300 -0.025 0.000 0.964 678 D CA 1.120 55.111 54.000 -0.015 0.000 0.846 678 D CB 0.079 40.876 40.800 -0.005 0.000 0.962 678 D HN 0.407 nan 8.370 nan 0.000 0.490 679 G N -1.088 107.693 108.800 -0.031 0.000 2.369 679 G HA2 0.319 4.281 3.960 0.004 0.000 0.293 679 G HA3 0.319 4.281 3.960 0.004 0.000 0.293 679 G C -2.040 172.824 174.900 -0.060 0.000 1.301 679 G CA -0.737 44.331 45.100 -0.052 0.000 0.913 679 G HN 0.166 nan 8.290 nan 0.000 0.540 680 L N 0.667 121.840 121.223 -0.084 0.000 2.354 680 L HA 0.452 4.794 4.340 0.004 0.000 0.269 680 L C 1.626 178.459 176.870 -0.061 0.000 1.005 680 L CA -1.226 53.563 54.840 -0.085 0.000 0.819 680 L CB 2.070 44.037 42.059 -0.153 0.000 1.311 680 L HN 0.642 nan 8.230 nan 0.000 0.423 681 K N 0.562 120.925 120.400 -0.062 0.000 2.107 681 K HA -0.149 4.174 4.320 0.004 0.000 0.211 681 K C 0.662 177.234 176.600 -0.046 0.000 1.049 681 K CA 1.687 57.922 56.287 -0.086 0.000 0.927 681 K CB -0.222 32.183 32.500 -0.158 0.000 0.714 681 K HN 0.674 nan 8.250 nan 0.000 0.452 682 S N 0.638 116.330 115.700 -0.012 0.000 2.128 682 S HA 0.258 4.730 4.470 0.004 0.000 0.157 682 S C 0.660 175.291 174.600 0.052 0.000 1.650 682 S CA -0.789 57.424 58.200 0.021 0.000 1.269 682 S CB 1.441 64.665 63.200 0.040 0.000 1.227 682 S HN 0.015 nan 8.310 nan 0.000 0.405 683 Q N 2.059 121.871 119.800 0.020 0.000 2.050 683 Q HA -0.089 4.253 4.340 0.004 0.000 0.202 683 Q C 2.316 178.393 176.000 0.129 0.000 0.980 683 Q CA 1.875 57.702 55.803 0.040 0.000 0.840 683 Q CB -0.634 28.095 28.738 -0.014 0.000 0.898 683 Q HN 0.832 nan 8.270 nan 0.000 0.424 684 A N 1.598 124.464 122.820 0.077 0.000 1.870 684 A HA -0.230 4.093 4.320 0.004 0.000 0.219 684 A C 2.049 179.688 177.584 0.092 0.000 1.224 684 A CA 1.783 53.863 52.037 0.071 0.000 0.650 684 A CB -1.127 17.897 19.000 0.039 0.000 0.836 684 A HN 0.454 nan 8.150 nan 0.000 0.454 685 L N -1.511 119.764 121.223 0.088 0.000 2.083 685 L HA -0.134 4.208 4.340 0.004 0.000 0.209 685 L C 2.362 179.298 176.870 0.110 0.000 1.083 685 L CA 2.519 57.404 54.840 0.075 0.000 0.752 685 L CB -0.790 41.302 42.059 0.055 0.000 0.899 685 L HN 0.531 nan 8.230 nan 0.000 0.433 686 F N 1.500 121.454 119.950 0.006 0.000 2.095 686 F HA -0.284 4.245 4.527 0.003 0.000 0.298 686 F C 2.160 177.984 175.800 0.039 0.000 1.104 686 F CA 2.103 60.117 58.000 0.024 0.000 1.232 686 F CB -0.243 38.768 39.000 0.019 0.000 0.987 686 F HN 0.172 nan 8.300 nan 0.000 0.475 687 D N 0.735 121.294 120.400 0.266 0.000 2.149 687 D HA -0.207 4.435 4.640 0.004 0.000 0.198 687 D C 2.349 178.640 176.300 -0.014 0.000 0.990 687 D CA 1.539 55.620 54.000 0.135 0.000 0.839 687 D CB -0.678 40.215 40.800 0.155 0.000 0.948 687 D HN 0.443 nan 8.370 nan 0.000 0.460 688 A N 0.593 123.406 122.820 -0.011 0.000 1.898 688 A HA -0.098 4.224 4.320 0.004 0.000 0.216 688 A C 2.394 179.925 177.584 -0.087 0.000 1.181 688 A CA 0.667 52.679 52.037 -0.041 0.000 0.620 688 A CB -0.630 18.355 19.000 -0.025 0.000 0.819 688 A HN 0.168 nan 8.150 nan 0.000 0.442 689 I N -0.894 119.612 120.570 -0.105 0.000 2.118 689 I HA -0.310 3.862 4.170 0.004 0.000 0.241 689 I C 2.749 178.824 176.117 -0.070 0.000 1.070 689 I CA 1.992 63.234 61.300 -0.097 0.000 1.327 689 I CB -0.301 37.659 38.000 -0.067 0.000 1.034 689 I HN 0.372 nan 8.210 nan 0.000 0.405 690 R N 0.648 121.013 120.500 -0.224 0.000 2.073 690 R HA -0.234 4.108 4.340 0.004 0.000 0.234 690 R C 2.400 178.697 176.300 -0.004 0.000 1.134 690 R CA 1.876 57.890 56.100 -0.143 0.000 0.952 690 R CB -0.258 29.846 30.300 -0.326 0.000 0.850 690 R HN 0.197 nan 8.270 nan 0.000 0.433 691 M N 0.250 119.827 119.600 -0.038 0.000 2.080 691 M HA -0.174 4.308 4.480 0.004 0.000 0.260 691 M C 1.754 178.034 176.300 -0.033 0.000 1.068 691 M CA 2.242 57.537 55.300 -0.008 0.000 1.109 691 M CB -0.211 32.376 32.600 -0.020 0.000 1.342 691 M HN 0.148 nan 8.290 nan 0.000 0.405 692 T N -0.302 114.183 114.554 -0.114 0.000 2.635 692 T HA -0.208 4.144 4.350 0.004 0.000 0.267 692 T C 1.454 176.018 174.700 -0.228 0.000 1.040 692 T CA 2.143 64.106 62.100 -0.229 0.000 1.156 692 T CB -0.780 67.839 68.868 -0.415 0.000 0.863 692 T HN 0.461 nan 8.240 nan 0.000 0.430 693 Y N 0.800 121.085 120.300 -0.025 0.000 2.314 693 Y HA 0.131 4.683 4.550 0.003 0.000 0.293 693 Y C 2.213 178.141 175.900 0.045 0.000 1.129 693 Y CA -0.116 57.979 58.100 -0.008 0.000 1.201 693 Y CB -0.746 37.696 38.460 -0.030 0.000 0.999 693 Y HN 0.183 nan 8.280 nan 0.000 0.541 694 I N 0.220 120.919 120.570 0.215 0.000 2.118 694 I HA -0.392 3.781 4.170 0.004 0.000 0.241 694 I C 2.325 178.533 176.117 0.152 0.000 1.070 694 I CA 1.689 63.144 61.300 0.258 0.000 1.327 694 I CB -0.406 37.770 38.000 0.294 0.000 1.034 694 I HN 0.128 nan 8.210 nan 0.000 0.405 695 K N 0.189 120.619 120.400 0.050 0.000 2.032 695 K HA -0.267 4.055 4.320 0.004 0.000 0.209 695 K C 2.126 178.729 176.600 0.005 0.000 1.048 695 K CA 1.773 58.053 56.287 -0.013 0.000 0.927 695 K CB -0.208 32.264 32.500 -0.047 0.000 0.712 695 K HN 0.142 nan 8.250 nan 0.000 0.441 696 E N 1.046 121.256 120.200 0.017 0.000 2.153 696 E HA -0.171 4.181 4.350 0.004 0.000 0.194 696 E C 1.701 178.346 176.600 0.074 0.000 0.988 696 E CA 0.646 57.067 56.400 0.035 0.000 0.811 696 E CB -0.090 29.643 29.700 0.055 0.000 0.746 696 E HN 0.111 nan 8.360 nan 0.000 0.466 697 L N -0.505 120.786 121.223 0.114 0.000 2.093 697 L HA 0.081 4.424 4.340 0.004 0.000 0.208 697 L C 2.077 179.025 176.870 0.129 0.000 1.085 697 L CA 2.165 57.084 54.840 0.131 0.000 0.755 697 L CB -0.965 41.203 42.059 0.182 0.000 0.904 697 L HN 0.199 nan 8.230 nan 0.000 0.435 698 G N -0.604 108.244 108.800 0.079 0.000 2.418 698 G HA2 -0.280 3.682 3.960 0.004 0.000 0.217 698 G HA3 -0.280 3.682 3.960 0.004 0.000 0.217 698 G C 1.678 176.583 174.900 0.008 0.000 1.158 698 G CA 0.926 46.021 45.100 -0.009 0.000 0.771 698 G HN 0.425 nan 8.290 nan 0.000 0.545 699 K N 0.585 120.993 120.400 0.012 0.000 2.057 699 K HA 0.117 4.439 4.320 0.004 0.000 0.206 699 K C 2.892 179.512 176.600 0.035 0.000 1.050 699 K CA 0.975 57.271 56.287 0.015 0.000 0.935 699 K CB -0.217 32.288 32.500 0.008 0.000 0.715 699 K HN 0.250 nan 8.250 nan 0.000 0.439 700 A N 1.036 123.886 122.820 0.050 0.000 2.019 700 A HA -0.110 4.212 4.320 0.004 0.000 0.219 700 A C 2.043 179.670 177.584 0.072 0.000 1.164 700 A CA 1.207 53.280 52.037 0.060 0.000 0.644 700 A CB -0.481 18.556 19.000 0.062 0.000 0.805 700 A HN 0.174 nan 8.150 nan 0.000 0.449 701 I N -1.050 119.568 120.570 0.080 0.000 2.296 701 I HA -0.121 4.051 4.170 0.004 0.000 0.242 701 I C 2.215 178.371 176.117 0.065 0.000 1.087 701 I CA 0.713 62.066 61.300 0.087 0.000 1.393 701 I CB -0.205 37.870 38.000 0.124 0.000 1.093 701 I HN 0.105 nan 8.210 nan 0.000 0.421 702 V N 1.274 121.216 119.914 0.047 0.000 2.594 702 V HA -0.284 3.838 4.120 0.004 0.000 0.253 702 V C 2.457 178.570 176.094 0.032 0.000 1.069 702 V CA 1.665 63.984 62.300 0.032 0.000 1.082 702 V CB -0.758 31.073 31.823 0.013 0.000 0.680 702 V HN 0.406 nan 8.190 nan 0.000 0.469 703 K N 0.140 120.563 120.400 0.037 0.000 2.148 703 K HA -0.200 4.122 4.320 0.004 0.000 0.204 703 K C 2.339 178.965 176.600 0.042 0.000 1.050 703 K CA 1.633 57.942 56.287 0.037 0.000 0.942 703 K CB 0.031 32.556 32.500 0.042 0.000 0.724 703 K HN 0.390 nan 8.250 nan 0.000 0.446 704 R N 0.156 120.686 120.500 0.050 0.000 2.087 704 R HA 0.066 4.409 4.340 0.004 0.000 0.213 704 R C 0.373 176.699 176.300 0.044 0.000 1.137 704 R CA 0.398 56.529 56.100 0.053 0.000 1.022 704 R CB 0.341 30.682 30.300 0.068 0.000 0.920 704 R HN 0.103 nan 8.270 nan 0.000 0.451 705 E N -1.101 119.126 120.200 0.044 0.000 2.961 705 E HA 0.268 4.621 4.350 0.004 0.000 0.254 705 E C 0.242 176.861 176.600 0.031 0.000 1.192 705 E CA -0.386 56.037 56.400 0.038 0.000 1.069 705 E CB 0.574 30.299 29.700 0.043 0.000 1.338 705 E HN 0.320 nan 8.360 nan 0.000 0.596 706 G N -0.596 108.220 108.800 0.028 0.000 2.522 706 G HA2 0.122 4.084 3.960 0.004 0.000 0.223 706 G HA3 0.122 4.084 3.960 0.004 0.000 0.223 706 G C 0.173 175.086 174.900 0.021 0.000 1.565 706 G CA 0.414 45.527 45.100 0.022 0.000 1.053 706 G HN 0.661 nan 8.290 nan 0.000 0.547 707 N N -1.409 117.301 118.700 0.018 0.000 2.448 707 N HA 0.535 5.277 4.740 0.004 0.000 0.274 707 N C 0.511 176.031 175.510 0.017 0.000 1.239 707 N CA 0.133 53.191 53.050 0.015 0.000 0.982 707 N CB 0.281 38.774 38.487 0.011 0.000 1.199 707 N HN 0.646 nan 8.380 nan 0.000 0.576 708 S N -0.356 115.352 115.700 0.012 0.000 2.576 708 S HA 0.313 4.785 4.470 0.004 0.000 0.272 708 S C 1.384 175.992 174.600 0.014 0.000 1.352 708 S CA 0.686 58.894 58.200 0.012 0.000 1.021 708 S CB 0.719 63.921 63.200 0.004 0.000 0.887 708 S HN 2.045 nan 8.310 nan 0.000 0.542 709 S N -0.958 114.753 115.700 0.017 0.000 2.450 709 S HA -0.342 4.130 4.470 0.004 0.000 0.248 709 S C 1.168 175.782 174.600 0.023 0.000 1.240 709 S CA 2.030 60.240 58.200 0.017 0.000 1.532 709 S CB -2.125 61.079 63.200 0.006 0.000 1.941 709 S HN 1.140 nan 8.310 nan 0.000 0.623 710 Q N 0.854 120.671 119.800 0.029 0.000 2.349 710 Q HA 0.347 4.689 4.340 0.004 0.000 0.209 710 Q C 1.744 177.778 176.000 0.056 0.000 0.920 710 Q CA 1.070 56.896 55.803 0.037 0.000 0.901 710 Q CB -1.196 27.560 28.738 0.030 0.000 1.021 710 Q HN 0.945 nan 8.270 nan 0.000 0.519 711 N N 1.047 119.780 118.700 0.055 0.000 2.188 711 N HA -0.142 4.601 4.740 0.004 0.000 0.184 711 N C 2.168 177.748 175.510 0.116 0.000 1.018 711 N CA 1.624 54.718 53.050 0.073 0.000 0.858 711 N CB 0.113 38.629 38.487 0.047 0.000 0.989 711 N HN 0.592 nan 8.380 nan 0.000 0.426 712 S N 0.466 116.228 115.700 0.103 0.000 2.402 712 S HA -0.178 4.295 4.470 0.004 0.000 0.229 712 S C 1.980 176.702 174.600 0.204 0.000 1.021 712 S CA 0.804 59.099 58.200 0.159 0.000 0.974 712 S CB -0.257 63.001 63.200 0.097 0.000 0.800 712 S HN 0.206 nan 8.310 nan 0.000 0.484 713 Q N 2.142 122.020 119.800 0.131 0.000 2.045 713 Q HA -0.143 4.199 4.340 0.004 0.000 0.206 713 Q C 2.307 178.423 176.000 0.194 0.000 0.991 713 Q CA 2.223 58.106 55.803 0.134 0.000 0.851 713 Q CB -0.499 28.287 28.738 0.080 0.000 0.911 713 Q HN 0.679 nan 8.270 nan 0.000 0.418 714 R N -1.283 119.313 120.500 0.160 0.000 2.115 714 R HA -0.105 4.237 4.340 0.004 0.000 0.230 714 R C 2.059 178.453 176.300 0.157 0.000 1.111 714 R CA 1.267 57.449 56.100 0.137 0.000 0.976 714 R CB -0.444 29.923 30.300 0.112 0.000 0.870 714 R HN 0.408 nan 8.270 nan 0.000 0.445 715 F N -0.004 119.994 119.950 0.080 0.000 2.113 715 F HA -0.196 4.334 4.527 0.004 0.000 0.297 715 F C 1.882 177.737 175.800 0.092 0.000 1.103 715 F CA 1.482 59.515 58.000 0.055 0.000 1.248 715 F CB -0.626 38.412 39.000 0.063 0.000 0.999 715 F HN 0.077 nan 8.300 nan 0.000 0.475 716 Y N 1.130 121.481 120.300 0.085 0.000 2.207 716 Y HA -0.275 4.276 4.550 0.002 0.000 0.287 716 Y C 2.349 178.287 175.900 0.063 0.000 1.156 716 Y CA 2.284 60.447 58.100 0.104 0.000 1.182 716 Y CB -0.547 37.978 38.460 0.109 0.000 0.979 716 Y HN 0.247 nan 8.280 nan 0.000 0.521 717 Q N -0.418 119.386 119.800 0.006 0.000 2.123 717 Q HA -0.061 4.281 4.340 0.004 0.000 0.196 717 Q C 2.319 178.214 176.000 -0.176 0.000 0.958 717 Q CA 1.286 57.035 55.803 -0.090 0.000 0.841 717 Q CB -0.045 28.714 28.738 0.034 0.000 0.915 717 Q HN 0.496 nan 8.270 nan 0.000 0.455 718 L N 0.567 121.672 121.223 -0.197 0.000 2.083 718 L HA -0.165 4.177 4.340 0.004 0.000 0.209 718 L C 2.636 179.247 176.870 -0.432 0.000 1.083 718 L CA 1.615 56.311 54.840 -0.240 0.000 0.752 718 L CB -0.752 41.191 42.059 -0.193 0.000 0.899 718 L HN 0.405 nan 8.230 nan 0.000 0.433 719 T N -3.154 110.981 114.554 -0.698 0.000 2.904 719 T HA -0.106 4.247 4.350 0.004 0.000 0.267 719 T C 2.188 176.492 174.700 -0.661 0.000 1.059 719 T CA 1.250 62.756 62.100 -0.990 0.000 1.137 719 T CB -0.357 67.635 68.868 -1.459 0.000 0.879 719 T HN 0.311 nan 8.240 nan 0.000 0.467 720 K N 1.214 121.325 120.400 -0.482 0.000 2.097 720 K HA 0.149 4.471 4.320 0.004 0.000 0.206 720 K C 2.239 178.744 176.600 -0.159 0.000 1.049 720 K CA 1.532 57.654 56.287 -0.274 0.000 0.933 720 K CB -1.328 31.026 32.500 -0.243 0.000 0.717 720 K HN 0.381 nan 8.250 nan 0.000 0.442 721 L N 0.648 121.774 121.223 -0.161 0.000 2.005 721 L HA 0.024 4.366 4.340 0.004 0.000 0.207 721 L C 2.425 179.238 176.870 -0.094 0.000 1.072 721 L CA 1.529 56.329 54.840 -0.067 0.000 0.744 721 L CB -0.433 41.604 42.059 -0.037 0.000 0.895 721 L HN 0.408 nan 8.230 nan 0.000 0.433 722 L N -0.511 120.578 121.223 -0.223 0.000 2.081 722 L HA -0.255 4.087 4.340 0.004 0.000 0.212 722 L C 2.236 179.009 176.870 -0.163 0.000 1.080 722 L CA 1.615 56.295 54.840 -0.267 0.000 0.754 722 L CB -0.992 40.848 42.059 -0.364 0.000 0.893 722 L HN 0.342 nan 8.230 nan 0.000 0.433 723 D N -0.337 120.011 120.400 -0.086 0.000 2.178 723 D HA -0.132 4.511 4.640 0.004 0.000 0.201 723 D C 2.266 178.600 176.300 0.056 0.000 0.980 723 D CA 1.619 55.647 54.000 0.045 0.000 0.842 723 D CB -0.016 40.805 40.800 0.035 0.000 0.948 723 D HN 0.350 nan 8.370 nan 0.000 0.472 724 S N -0.513 115.206 115.700 0.032 0.000 2.607 724 S HA -0.005 4.467 4.470 0.004 0.000 0.224 724 S C 1.715 176.362 174.600 0.079 0.000 0.969 724 S CA 0.122 58.374 58.200 0.087 0.000 0.927 724 S CB -0.058 63.252 63.200 0.184 0.000 0.772 724 S HN 0.009 nan 8.310 nan 0.000 0.533 725 M N 1.307 120.897 119.600 -0.018 0.000 2.419 725 M HA 0.069 4.552 4.480 0.004 0.000 0.264 725 M C 1.780 178.006 176.300 -0.123 0.000 1.082 725 M CA 0.972 56.231 55.300 -0.069 0.000 1.119 725 M CB -1.412 31.079 32.600 -0.182 0.000 1.398 725 M HN 0.426 nan 8.290 nan 0.000 0.453 726 H N 1.309 120.351 119.070 -0.046 0.000 2.290 726 H HA -0.158 4.401 4.556 0.005 0.000 0.298 726 H C 1.857 177.136 175.328 -0.082 0.000 1.087 726 H CA 2.015 58.021 56.048 -0.070 0.000 1.291 726 H CB -0.336 29.391 29.762 -0.058 0.000 1.369 726 H HN 0.566 nan 8.280 nan 0.000 0.492 727 E N 0.842 121.077 120.200 0.058 0.000 2.358 727 E HA -0.035 4.317 4.350 0.004 0.000 0.195 727 E C 2.159 178.695 176.600 -0.107 0.000 1.010 727 E CA 0.591 56.973 56.400 -0.029 0.000 0.856 727 E CB -0.201 29.479 29.700 -0.034 0.000 0.795 727 E HN 0.110 nan 8.360 nan 0.000 0.504 728 V N 1.637 121.505 119.914 -0.077 0.000 2.229 728 V HA -0.242 3.880 4.120 0.004 0.000 0.243 728 V C 2.517 178.519 176.094 -0.153 0.000 1.042 728 V CA 1.497 63.740 62.300 -0.095 0.000 1.000 728 V CB -0.382 31.464 31.823 0.039 0.000 0.637 728 V HN 0.158 nan 8.190 nan 0.000 0.446 729 V N -0.024 119.814 119.914 -0.127 0.000 2.317 729 V HA -0.370 3.753 4.120 0.004 0.000 0.251 729 V C 2.448 178.443 176.094 -0.164 0.000 1.065 729 V CA 2.579 64.774 62.300 -0.176 0.000 1.049 729 V CB -0.605 31.103 31.823 -0.192 0.000 0.651 729 V HN 0.674 nan 8.190 nan 0.000 0.450 730 E N -0.039 120.090 120.200 -0.118 0.000 2.028 730 E HA -0.215 4.138 4.350 0.004 0.000 0.191 730 E C 2.173 178.716 176.600 -0.094 0.000 0.988 730 E CA 1.304 57.660 56.400 -0.073 0.000 0.799 730 E CB -0.107 29.570 29.700 -0.038 0.000 0.755 730 E HN 0.599 nan 8.360 nan 0.000 0.447 731 N N 0.548 119.119 118.700 -0.216 0.000 2.149 731 N HA -0.178 4.564 4.740 0.004 0.000 0.188 731 N C 2.012 177.396 175.510 -0.209 0.000 1.019 731 N CA 1.012 53.865 53.050 -0.328 0.000 0.857 731 N CB -0.208 37.714 38.487 -0.942 0.000 0.997 731 N HN 0.250 nan 8.380 nan 0.000 0.426 732 L N 0.131 121.235 121.223 -0.199 0.000 2.072 732 L HA -0.113 4.229 4.340 0.004 0.000 0.205 732 L C 2.085 178.949 176.870 -0.009 0.000 1.079 732 L CA 0.445 55.241 54.840 -0.073 0.000 0.752 732 L CB -0.346 41.651 42.059 -0.102 0.000 0.906 732 L HN 0.063 nan 8.230 nan 0.000 0.436 733 L N 0.112 121.305 121.223 -0.052 0.000 1.989 733 L HA -0.239 4.103 4.340 0.004 0.000 0.211 733 L C 2.391 179.322 176.870 0.101 0.000 1.071 733 L CA 1.668 56.501 54.840 -0.012 0.000 0.749 733 L CB -1.130 40.965 42.059 0.061 0.000 0.890 733 L HN 0.271 nan 8.230 nan 0.000 0.431 734 N N -1.083 117.727 118.700 0.185 0.000 2.049 734 N HA -0.321 4.422 4.740 0.004 0.000 0.198 734 N C 1.937 177.514 175.510 0.112 0.000 1.030 734 N CA 1.960 55.140 53.050 0.216 0.000 0.870 734 N CB -0.748 37.805 38.487 0.110 0.000 1.045 734 N HN 0.456 nan 8.380 nan 0.000 0.434 735 Y N 1.350 121.634 120.300 -0.028 0.000 2.193 735 Y HA -0.277 4.274 4.550 0.003 0.000 0.285 735 Y C 2.538 178.345 175.900 -0.155 0.000 1.166 735 Y CA 1.413 59.478 58.100 -0.058 0.000 1.181 735 Y CB -0.465 37.967 38.460 -0.047 0.000 0.976 735 Y HN 0.105 nan 8.280 nan 0.000 0.520 736 C N -0.095 119.041 119.300 -0.273 0.000 2.436 736 C HA -0.185 4.277 4.460 0.004 0.000 0.277 736 C C 2.480 176.742 174.990 -1.214 0.000 1.241 736 C CA 1.174 59.800 59.018 -0.653 0.000 1.721 736 C CB -1.782 25.613 27.740 -0.574 0.000 2.043 736 C HN 0.605 nan 8.230 nan 0.000 0.472 737 F N 0.939 120.407 119.950 -0.803 0.000 2.091 737 F HA -0.233 4.296 4.527 0.004 0.000 0.299 737 F C 2.614 178.157 175.800 -0.429 0.000 1.103 737 F CA 2.034 59.647 58.000 -0.646 0.000 1.228 737 F CB -1.129 37.742 39.000 -0.215 0.000 0.984 737 F HN 0.173 nan 8.300 nan 0.000 0.477 738 Q N 0.474 120.165 119.800 -0.182 0.000 2.112 738 Q HA -0.174 4.168 4.340 0.004 0.000 0.206 738 Q C 2.040 177.906 176.000 -0.223 0.000 0.987 738 Q CA 2.598 58.294 55.803 -0.177 0.000 0.858 738 Q CB -0.879 27.727 28.738 -0.220 0.000 0.905 738 Q HN 0.402 nan 8.270 nan 0.000 0.420 739 T N 0.337 114.640 114.554 -0.420 0.000 2.674 739 T HA -0.121 4.231 4.350 0.004 0.000 0.265 739 T C 1.329 176.058 174.700 0.048 0.000 1.039 739 T CA 1.428 63.380 62.100 -0.246 0.000 1.150 739 T CB -0.446 68.244 68.868 -0.297 0.000 0.864 739 T HN 0.217 nan 8.240 nan 0.000 0.427 740 F N 1.536 121.460 119.950 -0.043 0.000 2.120 740 F HA -0.024 4.506 4.527 0.005 0.000 0.300 740 F C 2.215 178.173 175.800 0.264 0.000 1.095 740 F CA 0.206 58.300 58.000 0.157 0.000 1.249 740 F CB -1.569 37.585 39.000 0.257 0.000 0.995 740 F HN 0.137 nan 8.300 nan 0.000 0.480 741 L N -0.293 121.123 121.223 0.322 0.000 1.976 741 L HA -0.216 4.127 4.340 0.004 0.000 0.209 741 L C 2.181 179.143 176.870 0.152 0.000 1.071 741 L CA 1.538 56.499 54.840 0.202 0.000 0.746 741 L CB -0.875 41.258 42.059 0.123 0.000 0.890 741 L HN -0.011 nan 8.230 nan 0.000 0.432 742 D N 0.209 120.668 120.400 0.099 0.000 2.265 742 D HA -0.160 4.482 4.640 0.004 0.000 0.208 742 D C 1.628 177.992 176.300 0.107 0.000 0.977 742 D CA 1.287 55.329 54.000 0.071 0.000 0.871 742 D CB -0.069 40.745 40.800 0.023 0.000 0.925 742 D HN 0.294 nan 8.370 nan 0.000 0.485 743 K N -0.348 120.162 120.400 0.183 0.000 2.399 743 K HA 0.135 4.457 4.320 0.004 0.000 0.204 743 K C 1.336 178.136 176.600 0.334 0.000 1.023 743 K CA -0.058 56.375 56.287 0.243 0.000 1.127 743 K CB 0.661 33.300 32.500 0.232 0.000 0.856 743 K HN -0.077 nan 8.250 nan 0.000 0.514 744 T N 1.644 116.337 114.554 0.232 0.000 2.620 744 T HA -0.170 4.182 4.350 0.004 0.000 0.267 744 T C 1.491 176.181 174.700 -0.016 0.000 1.044 744 T CA 1.391 63.550 62.100 0.098 0.000 1.161 744 T CB 0.001 68.905 68.868 0.060 0.000 0.862 744 T HN 0.170 nan 8.240 nan 0.000 0.438 745 M N 0.912 120.518 119.600 0.011 0.000 2.495 745 M HA 0.276 4.758 4.480 0.004 0.000 0.237 745 M C 1.002 177.285 176.300 -0.028 0.000 1.131 745 M CA 0.071 55.352 55.300 -0.032 0.000 1.032 745 M CB -0.553 32.035 32.600 -0.020 0.000 1.513 745 M HN 0.042 nan 8.290 nan 0.000 0.488 746 S N 0.957 116.682 115.700 0.040 0.000 2.505 746 S HA 0.204 4.676 4.470 0.004 0.000 0.276 746 S C 1.354 175.967 174.600 0.022 0.000 1.274 746 S CA -0.490 57.738 58.200 0.047 0.000 1.053 746 S CB 0.661 63.931 63.200 0.117 0.000 0.919 746 S HN 0.129 nan 8.310 nan 0.000 0.490 747 I N 4.137 124.665 120.570 -0.070 0.000 2.118 747 I HA -0.088 4.084 4.170 0.004 0.000 0.241 747 I C 1.521 177.642 176.117 0.007 0.000 1.070 747 I CA 1.407 62.614 61.300 -0.156 0.000 1.327 747 I CB -0.541 37.288 38.000 -0.285 0.000 1.034 747 I HN 0.712 nan 8.210 nan 0.000 0.405 748 E N 0.268 120.517 120.200 0.082 0.000 2.070 748 E HA 0.160 4.512 4.350 0.004 0.000 0.282 748 E C -0.949 175.753 176.600 0.170 0.000 1.104 748 E CA -0.192 56.291 56.400 0.139 0.000 0.876 748 E CB 0.236 30.047 29.700 0.184 0.000 1.055 748 E HN 0.097 nan 8.360 nan 0.000 0.401 749 F N 5.478 125.426 119.950 -0.004 0.000 2.577 749 F HA 0.475 5.004 4.527 0.003 0.000 0.318 749 F C -2.128 173.647 175.800 -0.041 0.000 1.065 749 F CA -2.570 55.416 58.000 -0.024 0.000 0.929 749 F CB 1.781 40.747 39.000 -0.056 0.000 1.237 749 F HN 0.279 nan 8.300 nan 0.000 0.468 750 P HA 0.168 nan 4.420 nan 0.000 0.238 750 P C -0.117 177.007 177.300 -0.293 0.000 1.794 750 P CA 0.239 63.081 63.100 -0.431 0.000 1.088 750 P CB 0.549 32.000 31.700 -0.416 0.000 1.923 751 E N 1.426 121.618 120.200 -0.014 0.000 2.012 751 E HA -0.226 4.127 4.350 0.004 0.000 0.211 751 E C 1.903 178.468 176.600 -0.058 0.000 1.029 751 E CA 1.816 58.237 56.400 0.035 0.000 0.867 751 E CB -0.384 29.344 29.700 0.047 0.000 0.790 751 E HN 0.306 nan 8.360 nan 0.000 0.482 752 M N -0.084 119.478 119.600 -0.064 0.000 2.609 752 M HA -0.307 4.175 4.480 0.004 0.000 0.261 752 M C 2.498 178.731 176.300 -0.112 0.000 1.061 752 M CA 1.711 56.959 55.300 -0.087 0.000 1.068 752 M CB -0.598 31.947 32.600 -0.092 0.000 1.258 752 M HN 0.187 nan 8.290 nan 0.000 0.471 753 L N 0.024 121.179 121.223 -0.113 0.000 2.093 753 L HA -0.070 4.273 4.340 0.004 0.000 0.208 753 L C 2.531 179.374 176.870 -0.045 0.000 1.085 753 L CA 2.068 56.874 54.840 -0.058 0.000 0.755 753 L CB -0.766 41.322 42.059 0.047 0.000 0.904 753 L HN 0.278 nan 8.230 nan 0.000 0.435 754 A N -0.905 121.736 122.820 -0.298 0.000 1.902 754 A HA -0.271 4.052 4.320 0.004 0.000 0.217 754 A C 2.293 179.794 177.584 -0.139 0.000 1.181 754 A CA 1.798 53.506 52.037 -0.549 0.000 0.623 754 A CB -0.726 17.894 19.000 -0.633 0.000 0.818 754 A HN 0.585 nan 8.150 nan 0.000 0.443 755 E N -0.217 119.934 120.200 -0.081 0.000 2.049 755 E HA -0.212 4.140 4.350 0.004 0.000 0.198 755 E C 1.883 178.487 176.600 0.006 0.000 1.007 755 E CA 1.611 57.995 56.400 -0.026 0.000 0.809 755 E CB -0.253 29.424 29.700 -0.038 0.000 0.749 755 E HN 0.677 nan 8.360 nan 0.000 0.450 756 I N 0.726 121.282 120.570 -0.023 0.000 2.179 756 I HA -0.298 3.874 4.170 0.004 0.000 0.242 756 I C 2.386 178.588 176.117 0.141 0.000 1.088 756 I CA 1.099 62.391 61.300 -0.012 0.000 1.357 756 I CB -0.219 37.670 38.000 -0.185 0.000 1.051 756 I HN 0.223 nan 8.210 nan 0.000 0.409 757 I N -0.000 120.695 120.570 0.208 0.000 2.439 757 I HA -0.207 3.966 4.170 0.004 0.000 0.251 757 I C 2.417 178.753 176.117 0.364 0.000 1.139 757 I CA 1.202 62.701 61.300 0.332 0.000 1.438 757 I CB -0.516 37.648 38.000 0.273 0.000 1.085 757 I HN 0.250 nan 8.210 nan 0.000 0.427 758 T N 0.685 115.396 114.554 0.263 0.000 2.812 758 T HA -0.086 4.267 4.350 0.004 0.000 0.264 758 T C 1.676 176.486 174.700 0.183 0.000 1.042 758 T CA 1.157 63.396 62.100 0.232 0.000 1.140 758 T CB -0.214 68.741 68.868 0.145 0.000 0.870 758 T HN 0.266 nan 8.240 nan 0.000 0.445 759 N N 1.363 120.152 118.700 0.148 0.000 2.381 759 N HA -0.041 4.701 4.740 0.004 0.000 0.182 759 N C 2.228 177.834 175.510 0.160 0.000 1.025 759 N CA 1.155 54.276 53.050 0.118 0.000 0.888 759 N CB -0.398 38.133 38.487 0.074 0.000 0.965 759 N HN 0.643 nan 8.380 nan 0.000 0.438 760 Q N 0.412 120.364 119.800 0.254 0.000 2.424 760 Q HA 0.196 4.539 4.340 0.004 0.000 0.204 760 Q C 1.932 178.184 176.000 0.420 0.000 0.933 760 Q CA 0.045 56.063 55.803 0.358 0.000 0.929 760 Q CB -0.316 28.704 28.738 0.470 0.000 1.037 760 Q HN 0.185 nan 8.270 nan 0.000 0.511 761 I N 1.047 121.774 120.570 0.262 0.000 2.091 761 I HA -0.222 3.951 4.170 0.004 0.000 0.239 761 I C -0.525 175.588 176.117 -0.008 0.000 1.061 761 I CA 1.814 63.124 61.300 0.017 0.000 1.317 761 I CB -1.816 36.205 38.000 0.035 0.000 1.031 761 I HN 0.202 nan 8.210 nan 0.000 0.401 762 P HA -0.260 nan 4.420 nan 0.000 0.225 762 P C 1.423 178.767 177.300 0.073 0.000 1.154 762 P CA 2.279 65.412 63.100 0.055 0.000 0.933 762 P CB -0.288 31.458 31.700 0.076 0.000 0.790 763 K N -0.250 120.251 120.400 0.168 0.000 1.986 763 K HA -0.139 4.184 4.320 0.004 0.000 0.215 763 K C 1.757 178.479 176.600 0.204 0.000 1.033 763 K CA 1.453 57.885 56.287 0.241 0.000 0.962 763 K CB -1.968 30.799 32.500 0.445 0.000 0.755 763 K HN 0.257 nan 8.250 nan 0.000 0.444 764 Y N 1.738 122.130 120.300 0.152 0.000 3.096 764 Y HA 0.284 4.835 4.550 0.002 0.000 0.377 764 Y C 0.552 176.486 175.900 0.055 0.000 1.107 764 Y CA -0.401 57.749 58.100 0.083 0.000 2.045 764 Y CB -0.063 38.457 38.460 0.100 0.000 2.203 764 Y HN 0.069 nan 8.280 nan 0.000 0.408 765 S N -0.142 115.503 115.700 -0.091 0.000 3.084 765 S HA 0.023 4.495 4.470 0.004 0.000 0.262 765 S C 0.949 175.512 174.600 -0.062 0.000 1.081 765 S CA -0.020 58.095 58.200 -0.142 0.000 0.855 765 S CB 0.148 63.244 63.200 -0.173 0.000 0.857 765 S HN 0.754 nan 8.310 nan 0.000 0.449 766 N N 1.732 120.415 118.700 -0.029 0.000 2.320 766 N HA 0.263 5.005 4.740 0.004 0.000 0.237 766 N C 0.674 176.180 175.510 -0.007 0.000 1.129 766 N CA 0.471 53.511 53.050 -0.018 0.000 0.854 766 N CB 0.894 39.374 38.487 -0.012 0.000 1.083 766 N HN 0.437 nan 8.380 nan 0.000 0.504 767 G N 1.933 110.732 108.800 -0.001 0.000 2.221 767 G HA2 -0.286 3.677 3.960 0.004 0.000 0.265 767 G HA3 -0.286 3.677 3.960 0.004 0.000 0.265 767 G C -0.314 174.584 174.900 -0.003 0.000 1.041 767 G CA -0.210 44.888 45.100 -0.004 0.000 0.807 767 G HN 0.410 nan 8.290 nan 0.000 0.502 768 N N 0.080 118.796 118.700 0.026 0.000 3.259 768 N HA 0.473 5.215 4.740 0.004 0.000 0.308 768 N C 0.132 175.652 175.510 0.016 0.000 1.334 768 N CA 0.259 53.331 53.050 0.038 0.000 1.202 768 N CB 0.314 38.850 38.487 0.082 0.000 1.485 768 N HN 0.630 nan 8.380 nan 0.000 0.549 769 I N -0.334 120.187 120.570 -0.081 0.000 2.707 769 I HA 0.044 4.216 4.170 0.004 0.000 0.264 769 I C -0.913 175.065 176.117 -0.232 0.000 1.469 769 I CA -0.515 60.631 61.300 -0.256 0.000 0.914 769 I CB 0.409 38.296 38.000 -0.188 0.000 1.419 769 I HN -0.071 nan 8.210 nan 0.000 0.527 770 K N 6.028 126.302 120.400 -0.211 0.000 2.245 770 K HA 0.158 4.481 4.320 0.004 0.000 0.281 770 K C -0.269 176.209 176.600 -0.203 0.000 1.079 770 K CA -0.095 56.091 56.287 -0.169 0.000 1.000 770 K CB 0.330 32.755 32.500 -0.125 0.000 1.038 770 K HN 0.377 nan 8.250 nan 0.000 0.430 771 K N 5.193 125.444 120.400 -0.248 0.000 2.336 771 K HA 0.063 4.386 4.320 0.004 0.000 0.290 771 K C -0.250 176.220 176.600 -0.217 0.000 1.067 771 K CA -0.074 56.002 56.287 -0.351 0.000 0.962 771 K CB 0.362 32.421 32.500 -0.736 0.000 1.008 771 K HN 0.499 nan 8.250 nan 0.000 0.467 772 L N 5.575 126.761 121.223 -0.062 0.000 2.500 772 L HA 0.111 4.454 4.340 0.004 0.000 0.272 772 L C 0.138 176.989 176.870 -0.032 0.000 1.149 772 L CA -0.011 54.798 54.840 -0.051 0.000 0.897 772 L CB -0.134 41.912 42.059 -0.022 0.000 1.178 772 L HN 0.396 nan 8.230 nan 0.000 0.473 773 L N 2.608 123.773 121.223 -0.098 0.000 2.334 773 L HA 0.369 4.711 4.340 0.004 0.000 0.270 773 L C 0.275 177.027 176.870 -0.197 0.000 1.018 773 L CA -0.444 54.366 54.840 -0.051 0.000 0.811 773 L CB 1.610 43.670 42.059 0.001 0.000 1.271 773 L HN 0.451 nan 8.230 nan 0.000 0.443 774 F N -1.220 118.664 119.950 -0.111 0.000 2.678 774 F HA 0.096 4.625 4.527 0.002 0.000 0.291 774 F C 0.872 176.651 175.800 -0.035 0.000 1.123 774 F CA 0.055 57.961 58.000 -0.156 0.000 1.395 774 F CB 0.341 39.096 39.000 -0.409 0.000 1.121 774 F HN 0.369 nan 8.300 nan 0.000 0.592 775 H N 1.296 120.472 119.070 0.178 0.000 2.355 775 H HA 0.244 4.802 4.556 0.003 0.000 0.232 775 H C -0.030 175.351 175.328 0.088 0.000 1.422 775 H CA -0.950 55.175 56.048 0.130 0.000 1.261 775 H CB -0.579 29.234 29.762 0.084 0.000 1.595 775 H HN 0.251 nan 8.280 nan 0.000 0.529 776 Q N 0.000 119.906 119.800 0.177 0.000 2.315 776 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 776 Q CA 0.000 55.863 55.803 0.101 0.000 1.022 776 Q CB 0.000 28.782 28.738 0.072 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481