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 3itu_1_B DATA FIRST_RESID 580 DATA SEQUENCE DEYTKLLHDG IQPVAAIDSN FASFTYTPRS LPEDDTSMAI LSMLQDMNFI DATA SEQUENCE NNYKIDCPTL ARFCLMVKKG YRDPPYHNWM HAFSVSHFCY LLYKNLELTN DATA SEQUENCE YLEDIEIFAL FISCMCHDLD HRGTNNSFQV ASKSVLAALY SXXXSVMERH DATA SEQUENCE HFAQAIAILN THGCNIFDHF SRKDYQRMLD LMRDIILATD LAHHLRIFKD DATA SEQUENCE LQKMAEVGYD RNNKQHHRLL LCLLMTSCDL SDQTKGWKTT RKIAELIYKE DATA SEQUENCE FFSQGDLEKA MGNRPMEMMD REKAYIPELQ ISFMEHIAMP IYKLLQDLFP DATA SEQUENCE KAAELYERVA SNREHWTKVS HKFTIRGLPS NNSLDF 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 580 D HA 0.000 nan 4.640 nan 0.000 0.175 580 D C 0.000 176.334 176.300 0.056 0.000 2.045 580 D CA 0.000 54.041 54.000 0.069 0.000 0.868 580 D CB 0.000 40.825 40.800 0.041 0.000 0.688 581 E N -0.217 120.014 120.200 0.051 0.000 2.070 581 E HA -0.280 4.068 4.350 -0.004 0.000 0.197 581 E C 1.917 178.563 176.600 0.076 0.000 1.004 581 E CA 1.387 57.812 56.400 0.041 0.000 0.805 581 E CB -0.142 29.571 29.700 0.021 0.000 0.744 581 E HN 0.386 nan 8.360 nan 0.000 0.451 582 Y N 1.406 121.701 120.300 -0.008 0.000 2.165 582 Y HA -0.220 4.327 4.550 -0.003 0.000 0.286 582 Y C 2.373 178.296 175.900 0.038 0.000 1.155 582 Y CA 2.192 60.294 58.100 0.002 0.000 1.164 582 Y CB -0.708 37.753 38.460 0.001 0.000 0.978 582 Y HN 0.020 nan 8.280 nan 0.000 0.513 583 T N 0.966 115.515 114.554 -0.008 0.000 2.684 583 T HA -0.183 4.165 4.350 -0.004 0.000 0.267 583 T C 1.835 176.516 174.700 -0.032 0.000 1.036 583 T CA 1.940 64.023 62.100 -0.028 0.000 1.148 583 T CB -0.150 68.751 68.868 0.056 0.000 0.863 583 T HN 0.308 nan 8.240 nan 0.000 0.436 584 K N 0.484 120.866 120.400 -0.030 0.000 2.155 584 K HA 0.057 4.375 4.320 -0.004 0.000 0.203 584 K C 2.219 178.778 176.600 -0.068 0.000 1.052 584 K CA 0.625 56.896 56.287 -0.027 0.000 0.948 584 K CB -0.412 32.078 32.500 -0.017 0.000 0.728 584 K HN 0.195 nan 8.250 nan 0.000 0.448 585 L N 1.340 122.500 121.223 -0.105 0.000 2.093 585 L HA -0.129 4.209 4.340 -0.004 0.000 0.208 585 L C 2.091 178.852 176.870 -0.182 0.000 1.085 585 L CA 1.200 55.976 54.840 -0.108 0.000 0.755 585 L CB -0.410 41.612 42.059 -0.060 0.000 0.904 585 L HN 0.051 nan 8.230 nan 0.000 0.435 586 L N -1.397 119.614 121.223 -0.354 0.000 2.023 586 L HA -0.129 4.209 4.340 -0.004 0.000 0.205 586 L C 2.327 178.929 176.870 -0.448 0.000 1.073 586 L CA 1.827 56.366 54.840 -0.502 0.000 0.745 586 L CB -0.813 40.718 42.059 -0.880 0.000 0.900 586 L HN 0.365 nan 8.230 nan 0.000 0.435 587 H N -1.467 117.502 119.070 -0.168 0.000 2.592 587 H HA 0.211 4.765 4.556 -0.004 0.000 0.265 587 H C -0.042 175.239 175.328 -0.079 0.000 0.955 587 H CA -0.100 55.882 56.048 -0.110 0.000 1.175 587 H CB 0.324 30.025 29.762 -0.102 0.000 1.433 587 H HN 0.325 nan 8.280 nan 0.000 0.537 588 D N 0.362 120.767 120.400 0.008 0.000 2.358 588 D HA 0.192 4.830 4.640 -0.004 0.000 0.244 588 D C 1.035 177.314 176.300 -0.034 0.000 1.163 588 D CA -0.017 53.976 54.000 -0.011 0.000 0.945 588 D CB 0.888 41.676 40.800 -0.021 0.000 1.152 588 D HN 0.183 nan 8.370 nan 0.000 0.451 589 G N -0.138 108.642 108.800 -0.032 0.000 2.569 589 G HA2 0.354 4.311 3.960 -0.004 0.000 0.249 589 G HA3 0.354 4.311 3.960 -0.004 0.000 0.249 589 G C 0.183 175.054 174.900 -0.048 0.000 1.216 589 G CA -0.587 44.488 45.100 -0.041 0.000 0.845 589 G HN 0.441 nan 8.290 nan 0.000 0.568 590 I N 1.093 121.632 120.570 -0.052 0.000 2.505 590 I HA 0.011 4.178 4.170 -0.004 0.000 0.287 590 I C 1.079 177.158 176.117 -0.064 0.000 1.104 590 I CA -0.005 61.263 61.300 -0.054 0.000 1.387 590 I CB 0.778 38.748 38.000 -0.050 0.000 1.404 590 I HN 0.552 nan 8.210 nan 0.000 0.528 591 Q N 8.916 128.673 119.800 -0.072 0.000 2.315 591 Q HA 0.101 4.439 4.340 -0.004 0.000 0.289 591 Q C -2.237 173.700 176.000 -0.105 0.000 1.044 591 Q CA -1.157 54.595 55.803 -0.086 0.000 0.920 591 Q CB 0.610 29.290 28.738 -0.097 0.000 1.214 591 Q HN 0.300 nan 8.270 nan 0.000 0.392 592 P HA -0.116 nan 4.420 nan 0.000 0.266 592 P C 0.234 177.448 177.300 -0.143 0.000 1.195 592 P CA -0.018 63.025 63.100 -0.096 0.000 0.768 592 P CB 0.759 32.416 31.700 -0.071 0.000 0.838 593 V N 3.499 123.326 119.914 -0.145 0.000 2.427 593 V HA -0.246 3.872 4.120 -0.004 0.000 0.248 593 V C 2.008 177.970 176.094 -0.219 0.000 1.051 593 V CA 2.585 64.742 62.300 -0.239 0.000 1.048 593 V CB -1.203 30.538 31.823 -0.137 0.000 0.666 593 V HN 0.663 nan 8.190 nan 0.000 0.456 594 A N -0.401 122.367 122.820 -0.088 0.000 2.070 594 A HA 0.023 4.341 4.320 -0.004 0.000 0.220 594 A C 2.266 179.801 177.584 -0.081 0.000 1.159 594 A CA 1.721 53.728 52.037 -0.050 0.000 0.656 594 A CB -0.642 18.348 19.000 -0.017 0.000 0.800 594 A HN 0.781 nan 8.150 nan 0.000 0.453 595 A N -0.467 122.287 122.820 -0.110 0.000 2.167 595 A HA 0.174 4.491 4.320 -0.004 0.000 0.214 595 A C 1.892 179.399 177.584 -0.128 0.000 1.151 595 A CA 0.789 52.768 52.037 -0.096 0.000 0.735 595 A CB -0.482 18.468 19.000 -0.084 0.000 0.802 595 A HN 0.497 nan 8.150 nan 0.000 0.467 596 I N -0.745 119.683 120.570 -0.236 0.000 2.202 596 I HA -0.064 4.103 4.170 -0.004 0.000 0.242 596 I C 0.621 176.667 176.117 -0.117 0.000 1.091 596 I CA 1.158 62.294 61.300 -0.274 0.000 1.368 596 I CB 0.149 37.722 38.000 -0.711 0.000 1.058 596 I HN 0.323 nan 8.210 nan 0.000 0.410 597 D N -1.170 119.179 120.400 -0.085 0.000 2.706 597 D HA 0.024 4.661 4.640 -0.004 0.000 0.227 597 D C 0.487 176.806 176.300 0.031 0.000 1.233 597 D CA 0.231 54.249 54.000 0.030 0.000 0.768 597 D CB 1.591 42.465 40.800 0.123 0.000 1.490 597 D HN -0.006 nan 8.370 nan 0.000 0.458 598 S N 2.559 118.291 115.700 0.053 0.000 2.419 598 S HA -0.166 4.301 4.470 -0.004 0.000 0.233 598 S C 1.122 175.759 174.600 0.061 0.000 1.016 598 S CA 1.058 59.287 58.200 0.048 0.000 0.974 598 S CB -0.051 63.177 63.200 0.047 0.000 0.786 598 S HN 0.434 nan 8.310 nan 0.000 0.492 599 N N -0.106 118.644 118.700 0.084 0.000 2.235 599 N HA 0.273 5.011 4.740 -0.004 0.000 0.209 599 N C 0.593 176.104 175.510 0.002 0.000 1.122 599 N CA -0.408 52.704 53.050 0.102 0.000 0.845 599 N CB -0.621 37.996 38.487 0.217 0.000 1.004 599 N HN 0.417 nan 8.380 nan 0.000 0.499 600 F N 1.008 120.779 119.950 -0.299 0.000 2.216 600 F HA 0.007 4.531 4.527 -0.004 0.000 0.300 600 F C 1.716 177.467 175.800 -0.082 0.000 1.085 600 F CA 1.215 58.883 58.000 -0.553 0.000 1.326 600 F CB 0.090 38.871 39.000 -0.365 0.000 1.027 600 F HN 0.111 nan 8.300 nan 0.000 0.497 601 A N -0.941 121.928 122.820 0.082 0.000 2.379 601 A HA 0.282 4.600 4.320 -0.004 0.000 0.236 601 A C 0.877 178.337 177.584 -0.207 0.000 1.272 601 A CA 0.391 52.405 52.037 -0.038 0.000 0.886 601 A CB -0.643 18.361 19.000 0.007 0.000 0.962 601 A HN 0.218 nan 8.150 nan 0.000 0.504 602 S N -1.459 114.180 115.700 -0.102 0.000 2.565 602 S HA 0.516 4.983 4.470 -0.004 0.000 0.290 602 S C 0.439 175.019 174.600 -0.034 0.000 1.150 602 S CA -0.534 57.600 58.200 -0.110 0.000 1.058 602 S CB 0.163 63.386 63.200 0.037 0.000 1.032 602 S HN 0.234 nan 8.310 nan 0.000 0.510 603 F N 2.283 122.246 119.950 0.022 0.000 2.449 603 F HA -0.018 4.506 4.527 -0.004 0.000 0.299 603 F C 2.624 178.486 175.800 0.104 0.000 1.092 603 F CA 1.424 59.457 58.000 0.056 0.000 1.446 603 F CB -0.927 38.089 39.000 0.027 0.000 1.084 603 F HN 0.783 nan 8.300 nan 0.000 0.567 604 T N -4.231 110.483 114.554 0.267 0.000 3.081 604 T HA -0.019 4.329 4.350 -0.004 0.000 0.250 604 T C 0.527 175.338 174.700 0.185 0.000 1.100 604 T CA -0.104 62.110 62.100 0.190 0.000 1.038 604 T CB -0.777 68.177 68.868 0.143 0.000 0.962 604 T HN 0.118 nan 8.240 nan 0.000 0.516 605 Y N 3.997 124.356 120.300 0.098 0.000 2.425 605 Y HA 0.372 4.919 4.550 -0.004 0.000 0.331 605 Y C 0.352 176.270 175.900 0.030 0.000 1.157 605 Y CA -0.653 57.480 58.100 0.055 0.000 1.372 605 Y CB 0.750 39.230 38.460 0.033 0.000 1.253 605 Y HN 0.194 nan 8.280 nan 0.000 0.536 606 T N 6.590 120.753 114.554 -0.652 0.000 2.832 606 T HA 0.262 4.610 4.350 -0.004 0.000 0.313 606 T C -1.976 172.238 174.700 -0.811 0.000 1.035 606 T CA -2.046 59.739 62.100 -0.526 0.000 0.950 606 T CB 1.132 69.815 68.868 -0.308 0.000 0.984 606 T HN 0.543 nan 8.240 nan 0.000 0.486 607 P HA -0.109 nan 4.420 nan 0.000 0.221 607 P C 1.126 178.403 177.300 -0.038 0.000 1.145 607 P CA 0.732 63.644 63.100 -0.312 0.000 0.795 607 P CB 0.201 31.662 31.700 -0.399 0.000 0.775 608 R N -0.476 119.958 120.500 -0.111 0.000 2.316 608 R HA 0.073 4.410 4.340 -0.004 0.000 0.202 608 R C 2.337 178.591 176.300 -0.077 0.000 1.029 608 R CA 0.577 56.641 56.100 -0.060 0.000 1.018 608 R CB -0.479 29.767 30.300 -0.090 0.000 0.888 608 R HN 0.165 nan 8.270 nan 0.000 0.471 609 S N 0.775 116.394 115.700 -0.135 0.000 2.423 609 S HA -0.055 4.413 4.470 -0.004 0.000 0.231 609 S C 0.625 175.219 174.600 -0.010 0.000 1.014 609 S CA 0.318 58.461 58.200 -0.096 0.000 0.965 609 S CB -0.026 63.073 63.200 -0.168 0.000 0.785 609 S HN 0.129 nan 8.310 nan 0.000 0.495 610 L N 3.138 124.393 121.223 0.054 0.000 2.410 610 L HA 0.291 4.628 4.340 -0.004 0.000 0.273 610 L C -2.555 174.314 176.870 -0.003 0.000 1.152 610 L CA -2.061 52.838 54.840 0.098 0.000 0.855 610 L CB -0.057 42.126 42.059 0.206 0.000 1.129 610 L HN -0.096 nan 8.230 nan 0.000 0.463 611 P HA -0.007 nan 4.420 nan 0.000 0.267 611 P C 0.183 177.445 177.300 -0.063 0.000 1.200 611 P CA 0.060 63.143 63.100 -0.028 0.000 0.772 611 P CB 0.509 32.201 31.700 -0.014 0.000 0.855 612 E N 1.562 121.735 120.200 -0.045 0.000 2.110 612 E HA -0.249 4.098 4.350 -0.004 0.000 0.193 612 E C 0.765 177.354 176.600 -0.018 0.000 0.988 612 E CA 1.299 57.683 56.400 -0.027 0.000 0.804 612 E CB -0.138 29.580 29.700 0.030 0.000 0.745 612 E HN 0.379 nan 8.360 nan 0.000 0.458 613 D N 0.599 120.985 120.400 -0.024 0.000 2.309 613 D HA -0.123 4.514 4.640 -0.004 0.000 0.212 613 D C 0.670 176.949 176.300 -0.036 0.000 0.968 613 D CA 0.849 54.834 54.000 -0.025 0.000 0.882 613 D CB -0.054 40.734 40.800 -0.019 0.000 0.918 613 D HN 0.246 nan 8.370 nan 0.000 0.503 614 D N -1.488 118.880 120.400 -0.055 0.000 2.369 614 D HA 0.002 4.639 4.640 -0.004 0.000 0.211 614 D C 1.882 178.123 176.300 -0.098 0.000 1.077 614 D CA 0.387 54.351 54.000 -0.059 0.000 0.842 614 D CB 0.204 40.978 40.800 -0.044 0.000 0.947 614 D HN 0.264 nan 8.370 nan 0.000 0.509 615 T N -2.285 112.166 114.554 -0.172 0.000 2.896 615 T HA -0.036 4.312 4.350 -0.004 0.000 0.263 615 T C 2.097 176.813 174.700 0.028 0.000 1.050 615 T CA 0.711 62.564 62.100 -0.413 0.000 1.140 615 T CB -0.180 68.279 68.868 -0.681 0.000 0.877 615 T HN -0.144 nan 8.240 nan 0.000 0.457 616 S N 1.514 117.268 115.700 0.090 0.000 2.370 616 S HA -0.050 4.418 4.470 -0.004 0.000 0.226 616 S C 1.972 176.653 174.600 0.136 0.000 1.033 616 S CA 1.454 59.733 58.200 0.132 0.000 1.011 616 S CB -0.522 62.683 63.200 0.008 0.000 0.852 616 S HN 0.314 nan 8.310 nan 0.000 0.457 617 M N 2.323 121.962 119.600 0.065 0.000 2.117 617 M HA 0.037 4.515 4.480 -0.004 0.000 0.262 617 M C 2.045 178.387 176.300 0.069 0.000 1.065 617 M CA 1.309 56.636 55.300 0.044 0.000 1.114 617 M CB -1.184 31.412 32.600 -0.006 0.000 1.361 617 M HN 0.271 nan 8.290 nan 0.000 0.408 618 A N 0.144 123.032 122.820 0.114 0.000 1.933 618 A HA -0.133 4.184 4.320 -0.004 0.000 0.218 618 A C 2.068 179.858 177.584 0.344 0.000 1.175 618 A CA 1.592 53.753 52.037 0.207 0.000 0.628 618 A CB -0.909 18.348 19.000 0.427 0.000 0.814 618 A HN 0.501 nan 8.150 nan 0.000 0.444 619 I N 0.126 120.979 120.570 0.471 0.000 2.151 619 I HA -0.258 3.910 4.170 -0.004 0.000 0.243 619 I C 2.511 178.821 176.117 0.321 0.000 1.080 619 I CA 1.385 63.006 61.300 0.535 0.000 1.339 619 I CB -1.320 37.042 38.000 0.604 0.000 1.039 619 I HN 0.321 nan 8.210 nan 0.000 0.409 620 L N -0.109 121.242 121.223 0.213 0.000 2.046 620 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 620 L C 2.628 179.507 176.870 0.016 0.000 1.077 620 L CA 1.217 56.124 54.840 0.111 0.000 0.747 620 L CB -0.627 41.477 42.059 0.075 0.000 0.896 620 L HN 0.192 nan 8.230 nan 0.000 0.432 621 S N -0.294 115.395 115.700 -0.017 0.000 2.370 621 S HA -0.187 4.281 4.470 -0.004 0.000 0.226 621 S C 1.977 176.464 174.600 -0.188 0.000 1.033 621 S CA 1.524 59.657 58.200 -0.112 0.000 1.011 621 S CB -0.191 62.904 63.200 -0.174 0.000 0.852 621 S HN 0.336 nan 8.310 nan 0.000 0.457 622 M N 0.497 119.968 119.600 -0.214 0.000 2.200 622 M HA 0.015 4.492 4.480 -0.004 0.000 0.265 622 M C 1.983 178.026 176.300 -0.428 0.000 1.066 622 M CA 1.113 56.100 55.300 -0.520 0.000 1.127 622 M CB -0.536 31.782 32.600 -0.471 0.000 1.379 622 M HN 0.249 nan 8.290 nan 0.000 0.420 623 L N -0.027 121.022 121.223 -0.290 0.000 2.046 623 L HA -0.255 4.082 4.340 -0.004 0.000 0.208 623 L C 2.692 179.431 176.870 -0.218 0.000 1.077 623 L CA 1.552 56.256 54.840 -0.226 0.000 0.747 623 L CB -0.731 41.351 42.059 0.038 0.000 0.896 623 L HN 0.427 nan 8.230 nan 0.000 0.432 624 Q N 0.096 119.803 119.800 -0.154 0.000 2.124 624 Q HA -0.276 4.061 4.340 -0.004 0.000 0.202 624 Q C 1.743 177.635 176.000 -0.181 0.000 0.977 624 Q CA 2.081 57.800 55.803 -0.140 0.000 0.850 624 Q CB -0.024 28.656 28.738 -0.097 0.000 0.901 624 Q HN 0.394 nan 8.270 nan 0.000 0.429 625 D N -0.370 119.918 120.400 -0.186 0.000 2.219 625 D HA -0.089 4.548 4.640 -0.004 0.000 0.205 625 D C 1.482 177.659 176.300 -0.205 0.000 0.970 625 D CA 0.997 54.923 54.000 -0.122 0.000 0.851 625 D CB 0.117 40.921 40.800 0.006 0.000 0.943 625 D HN 0.334 nan 8.370 nan 0.000 0.488 626 M N -0.990 118.314 119.600 -0.492 0.000 2.495 626 M HA 0.091 4.569 4.480 -0.004 0.000 0.237 626 M C 0.337 176.104 176.300 -0.889 0.000 1.131 626 M CA 0.058 54.798 55.300 -0.934 0.000 1.032 626 M CB 0.272 31.902 32.600 -1.617 0.000 1.513 626 M HN -0.119 nan 8.290 nan 0.000 0.488 627 N N -0.843 117.519 118.700 -0.564 0.000 2.818 627 N HA -0.187 4.551 4.740 -0.004 0.000 0.250 627 N C 0.013 175.318 175.510 -0.341 0.000 1.108 627 N CA 0.439 53.272 53.050 -0.361 0.000 0.745 627 N CB -1.369 36.968 38.487 -0.250 0.000 1.104 627 N HN 0.198 nan 8.380 nan 0.000 0.557 628 F N 0.391 120.197 119.950 -0.241 0.000 2.219 628 F HA 0.278 4.803 4.527 -0.004 0.000 0.294 628 F C 2.287 177.906 175.800 -0.301 0.000 1.086 628 F CA 0.629 58.435 58.000 -0.323 0.000 1.330 628 F CB -0.552 38.373 39.000 -0.125 0.000 1.047 628 F HN 0.170 nan 8.300 nan 0.000 0.495 629 I N 0.253 120.825 120.570 0.004 0.000 2.236 629 I HA -0.400 3.767 4.170 -0.004 0.000 0.249 629 I C 2.016 178.052 176.117 -0.134 0.000 1.102 629 I CA 1.385 62.655 61.300 -0.050 0.000 1.365 629 I CB -0.511 37.469 38.000 -0.034 0.000 1.051 629 I HN 0.187 nan 8.210 nan 0.000 0.420 630 N N 0.873 119.474 118.700 -0.165 0.000 2.178 630 N HA -0.090 4.647 4.740 -0.004 0.000 0.189 630 N C 1.517 176.867 175.510 -0.267 0.000 1.048 630 N CA 1.015 53.954 53.050 -0.185 0.000 0.855 630 N CB -0.857 37.537 38.487 -0.154 0.000 1.028 630 N HN 0.224 nan 8.380 nan 0.000 0.441 631 N N 0.623 119.099 118.700 -0.372 0.000 2.251 631 N HA -0.202 4.535 4.740 -0.004 0.000 0.196 631 N C 0.481 175.627 175.510 -0.607 0.000 0.993 631 N CA 1.314 54.040 53.050 -0.541 0.000 0.896 631 N CB -0.290 37.745 38.487 -0.754 0.000 0.994 631 N HN 0.463 nan 8.380 nan 0.000 0.452 632 Y N -0.173 119.972 120.300 -0.258 0.000 2.588 632 Y HA 0.286 4.834 4.550 -0.004 0.000 0.247 632 Y C 0.253 175.811 175.900 -0.569 0.000 1.157 632 Y CA -0.853 56.961 58.100 -0.478 0.000 1.215 632 Y CB 0.161 38.144 38.460 -0.796 0.000 1.245 632 Y HN -0.183 nan 8.280 nan 0.000 0.534 633 K N 0.118 120.377 120.400 -0.235 0.000 3.003 633 K HA -0.200 4.118 4.320 -0.004 0.000 0.257 633 K C -0.369 176.094 176.600 -0.228 0.000 0.958 633 K CA 0.442 56.618 56.287 -0.186 0.000 0.707 633 K CB -2.095 30.337 32.500 -0.113 0.000 1.279 633 K HN 0.281 nan 8.250 nan 0.000 0.479 634 I N 1.554 121.952 120.570 -0.287 0.000 2.668 634 I HA -0.039 4.128 4.170 -0.004 0.000 0.285 634 I C 1.158 177.234 176.117 -0.068 0.000 1.168 634 I CA -0.618 60.557 61.300 -0.208 0.000 1.424 634 I CB -0.256 37.698 38.000 -0.078 0.000 1.377 634 I HN 0.125 nan 8.210 nan 0.000 0.560 635 D N 4.714 125.104 120.400 -0.018 0.000 2.493 635 D HA -0.004 4.633 4.640 -0.004 0.000 0.240 635 D C 0.939 177.244 176.300 0.009 0.000 1.142 635 D CA 0.022 54.022 54.000 0.000 0.000 0.872 635 D CB 0.914 41.728 40.800 0.024 0.000 1.173 635 D HN 0.585 nan 8.370 nan 0.000 0.467 636 C N 4.852 124.144 119.300 -0.013 0.000 2.432 636 C HA -0.045 4.412 4.460 -0.004 0.000 0.277 636 C C -0.366 174.622 174.990 -0.004 0.000 1.249 636 C CA 0.316 59.320 59.018 -0.023 0.000 1.725 636 C CB -1.375 26.321 27.740 -0.073 0.000 2.028 636 C HN 0.724 nan 8.230 nan 0.000 0.477 637 P HA -0.080 nan 4.420 nan 0.000 0.218 637 P C 1.519 178.906 177.300 0.145 0.000 1.148 637 P CA 1.790 64.946 63.100 0.093 0.000 0.822 637 P CB -0.269 31.491 31.700 0.099 0.000 0.784 638 T N -0.329 114.278 114.554 0.088 0.000 2.770 638 T HA -0.100 4.247 4.350 -0.004 0.000 0.263 638 T C 1.630 176.419 174.700 0.148 0.000 1.039 638 T CA 0.863 63.018 62.100 0.092 0.000 1.142 638 T CB -0.832 68.072 68.868 0.060 0.000 0.868 638 T HN -0.005 nan 8.240 nan 0.000 0.435 639 L N 1.526 122.830 121.223 0.136 0.000 2.056 639 L HA 0.172 4.510 4.340 -0.004 0.000 0.207 639 L C 2.577 179.590 176.870 0.238 0.000 1.078 639 L CA 1.771 56.724 54.840 0.188 0.000 0.749 639 L CB -1.178 40.968 42.059 0.146 0.000 0.901 639 L HN 0.205 nan 8.230 nan 0.000 0.433 640 A N -0.245 122.683 122.820 0.180 0.000 1.865 640 A HA -0.245 4.072 4.320 -0.004 0.000 0.217 640 A C 2.447 180.184 177.584 0.256 0.000 1.191 640 A CA 1.964 54.120 52.037 0.198 0.000 0.623 640 A CB -0.601 18.469 19.000 0.116 0.000 0.826 640 A HN 0.492 nan 8.150 nan 0.000 0.444 641 R N -2.069 118.596 120.500 0.274 0.000 2.091 641 R HA -0.147 4.191 4.340 -0.004 0.000 0.238 641 R C 2.058 178.408 176.300 0.083 0.000 1.136 641 R CA 1.652 57.820 56.100 0.113 0.000 0.959 641 R CB -0.588 29.728 30.300 0.026 0.000 0.856 641 R HN 0.615 nan 8.270 nan 0.000 0.437 642 F N 1.077 121.035 119.950 0.013 0.000 2.095 642 F HA -0.285 4.239 4.527 -0.005 0.000 0.298 642 F C 2.305 178.102 175.800 -0.004 0.000 1.104 642 F CA 1.334 59.328 58.000 -0.008 0.000 1.232 642 F CB -0.529 38.476 39.000 0.008 0.000 0.987 642 F HN -0.016 nan 8.300 nan 0.000 0.475 643 C N 0.638 119.993 119.300 0.093 0.000 2.413 643 C HA -0.166 4.291 4.460 -0.004 0.000 0.276 643 C C 2.863 177.721 174.990 -0.220 0.000 1.248 643 C CA 1.166 60.176 59.018 -0.013 0.000 1.742 643 C CB -1.429 26.403 27.740 0.154 0.000 2.017 643 C HN 0.523 nan 8.230 nan 0.000 0.481 644 L N -0.453 120.685 121.223 -0.141 0.000 2.179 644 L HA -0.094 4.244 4.340 -0.004 0.000 0.208 644 L C 2.726 179.441 176.870 -0.257 0.000 1.096 644 L CA 0.983 55.705 54.840 -0.197 0.000 0.779 644 L CB -0.503 41.512 42.059 -0.073 0.000 0.922 644 L HN 0.367 nan 8.230 nan 0.000 0.443 645 M N -0.838 118.608 119.600 -0.256 0.000 2.156 645 M HA -0.136 4.341 4.480 -0.004 0.000 0.264 645 M C 2.388 178.492 176.300 -0.328 0.000 1.067 645 M CA 1.318 56.463 55.300 -0.259 0.000 1.131 645 M CB -0.518 31.947 32.600 -0.225 0.000 1.368 645 M HN 0.110 nan 8.290 nan 0.000 0.416 646 V N 0.682 120.307 119.914 -0.482 0.000 2.295 646 V HA -0.299 3.818 4.120 -0.004 0.000 0.246 646 V C 2.430 178.386 176.094 -0.230 0.000 1.049 646 V CA 2.002 64.078 62.300 -0.372 0.000 1.024 646 V CB -0.841 30.734 31.823 -0.413 0.000 0.648 646 V HN 0.472 nan 8.190 nan 0.000 0.447 647 K N 0.558 120.621 120.400 -0.560 0.000 2.032 647 K HA -0.277 4.040 4.320 -0.004 0.000 0.209 647 K C 2.270 178.712 176.600 -0.263 0.000 1.048 647 K CA 2.126 57.937 56.287 -0.793 0.000 0.927 647 K CB -0.255 31.549 32.500 -1.160 0.000 0.712 647 K HN 0.378 nan 8.250 nan 0.000 0.441 648 K N -0.495 119.768 120.400 -0.228 0.000 2.211 648 K HA -0.102 4.216 4.320 -0.004 0.000 0.204 648 K C 1.710 178.268 176.600 -0.069 0.000 1.047 648 K CA 1.523 57.736 56.287 -0.125 0.000 0.935 648 K CB -0.226 32.196 32.500 -0.130 0.000 0.728 648 K HN 0.356 nan 8.250 nan 0.000 0.452 649 G N -0.490 108.251 108.800 -0.098 0.000 2.920 649 G HA2 -0.074 3.883 3.960 -0.004 0.000 0.208 649 G HA3 -0.074 3.883 3.960 -0.004 0.000 0.208 649 G C -0.308 174.465 174.900 -0.212 0.000 1.159 649 G CA -0.048 44.956 45.100 -0.160 0.000 0.784 649 G HN 0.148 nan 8.290 nan 0.000 0.535 650 Y N 0.822 121.132 120.300 0.015 0.000 2.313 650 Y HA 0.471 5.019 4.550 -0.003 0.000 0.332 650 Y C 1.274 177.218 175.900 0.073 0.000 1.071 650 Y CA -0.839 57.311 58.100 0.083 0.000 1.169 650 Y CB 1.028 39.587 38.460 0.166 0.000 1.192 650 Y HN -0.067 nan 8.280 nan 0.000 0.487 651 R N 0.566 121.191 120.500 0.208 0.000 2.611 651 R HA 0.144 4.482 4.340 -0.004 0.000 0.243 651 R C -0.571 175.836 176.300 0.177 0.000 1.260 651 R CA -0.493 55.703 56.100 0.160 0.000 1.095 651 R CB 0.225 30.607 30.300 0.136 0.000 1.259 651 R HN 0.553 nan 8.270 nan 0.000 0.575 652 D N 0.776 121.251 120.400 0.125 0.000 2.963 652 D HA 0.242 4.879 4.640 -0.004 0.000 0.361 652 D C -2.221 174.125 176.300 0.077 0.000 1.317 652 D CA -1.558 52.500 54.000 0.096 0.000 0.832 652 D CB 0.235 41.077 40.800 0.070 0.000 1.135 652 D HN 0.205 nan 8.370 nan 0.000 0.476 653 P HA 0.295 nan 4.420 nan 0.000 0.276 653 P C -2.088 175.230 177.300 0.031 0.000 1.261 653 P CA -1.190 61.957 63.100 0.077 0.000 0.800 653 P CB 0.870 32.650 31.700 0.133 0.000 1.066 654 P HA -0.164 nan 4.420 nan 0.000 0.216 654 P C 1.247 178.519 177.300 -0.047 0.000 1.153 654 P CA 1.557 64.642 63.100 -0.026 0.000 0.858 654 P CB -0.165 31.505 31.700 -0.050 0.000 0.789 655 Y N -2.012 118.129 120.300 -0.266 0.000 2.576 655 Y HA 0.157 4.704 4.550 -0.005 0.000 0.282 655 Y C 1.189 176.797 175.900 -0.487 0.000 1.139 655 Y CA 0.429 58.257 58.100 -0.454 0.000 1.265 655 Y CB -0.246 37.787 38.460 -0.712 0.000 1.376 655 Y HN -0.115 nan 8.280 nan 0.000 0.511 656 H N 2.685 121.587 119.070 -0.281 0.000 3.220 656 H HA 0.185 4.739 4.556 -0.004 0.000 0.225 656 H C -0.873 174.405 175.328 -0.083 0.000 1.869 656 H CA 0.313 56.140 56.048 -0.369 0.000 1.428 656 H CB -1.254 28.115 29.762 -0.656 0.000 1.792 656 H HN 0.511 nan 8.280 nan 0.000 0.595 657 N N -0.973 117.685 118.700 -0.071 0.000 2.966 657 N HA -0.029 4.708 4.740 -0.004 0.000 0.314 657 N C 1.089 176.472 175.510 -0.212 0.000 1.397 657 N CA -1.023 52.053 53.050 0.043 0.000 0.776 657 N CB 0.481 38.977 38.487 0.015 0.000 1.576 657 N HN 0.267 nan 8.380 nan 0.000 0.592 658 W N 0.296 121.394 121.300 -0.336 0.000 2.304 658 W HA -0.244 4.413 4.660 -0.004 0.000 0.315 658 W C 0.858 177.171 176.519 -0.343 0.000 1.233 658 W CA 1.478 58.501 57.345 -0.537 0.000 1.261 658 W CB -0.123 29.205 29.460 -0.220 0.000 1.150 658 W HN 0.356 nan 8.180 nan 0.000 0.494 659 M N 0.053 119.403 119.600 -0.416 0.000 2.202 659 M HA -0.226 4.251 4.480 -0.004 0.000 0.262 659 M C 1.962 178.011 176.300 -0.419 0.000 1.063 659 M CA 2.151 57.200 55.300 -0.419 0.000 1.097 659 M CB -2.050 30.433 32.600 -0.195 0.000 1.382 659 M HN 0.216 nan 8.290 nan 0.000 0.413 660 H N 0.626 119.368 119.070 -0.546 0.000 2.293 660 H HA -0.026 4.527 4.556 -0.005 0.000 0.300 660 H C 1.906 176.936 175.328 -0.497 0.000 1.082 660 H CA 2.639 58.340 56.048 -0.578 0.000 1.308 660 H CB -0.211 29.062 29.762 -0.814 0.000 1.375 660 H HN 0.275 nan 8.280 nan 0.000 0.495 661 A N 0.194 122.514 122.820 -0.833 0.000 1.908 661 A HA -0.189 4.129 4.320 -0.004 0.000 0.218 661 A C 2.450 179.558 177.584 -0.794 0.000 1.181 661 A CA 1.684 53.257 52.037 -0.773 0.000 0.627 661 A CB -1.409 17.085 19.000 -0.844 0.000 0.818 661 A HN 0.586 nan 8.150 nan 0.000 0.445 662 F N 1.349 120.519 119.950 -1.301 0.000 2.095 662 F HA -0.162 4.363 4.527 -0.005 0.000 0.298 662 F C 2.530 178.069 175.800 -0.435 0.000 1.104 662 F CA 1.913 59.322 58.000 -0.984 0.000 1.232 662 F CB -0.506 37.846 39.000 -1.080 0.000 0.987 662 F HN 0.190 nan 8.300 nan 0.000 0.475 663 S N -0.250 115.125 115.700 -0.542 0.000 2.382 663 S HA -0.142 4.326 4.470 -0.004 0.000 0.228 663 S C 2.195 176.625 174.600 -0.284 0.000 1.027 663 S CA 1.220 59.185 58.200 -0.391 0.000 0.991 663 S CB -0.511 62.560 63.200 -0.215 0.000 0.823 663 S HN 0.262 nan 8.310 nan 0.000 0.469 664 V N 1.402 121.093 119.914 -0.371 0.000 2.358 664 V HA -0.120 3.997 4.120 -0.004 0.000 0.246 664 V C 2.374 178.354 176.094 -0.189 0.000 1.047 664 V CA 1.760 63.900 62.300 -0.267 0.000 1.035 664 V CB -0.788 30.792 31.823 -0.404 0.000 0.658 664 V HN 0.419 nan 8.190 nan 0.000 0.452 665 S N -0.910 114.588 115.700 -0.338 0.000 2.368 665 S HA -0.256 4.211 4.470 -0.004 0.000 0.225 665 S C 1.939 176.472 174.600 -0.112 0.000 1.030 665 S CA 1.835 59.795 58.200 -0.400 0.000 0.999 665 S CB -0.480 62.362 63.200 -0.595 0.000 0.844 665 S HN 0.813 nan 8.310 nan 0.000 0.459 666 H N 0.572 119.425 119.070 -0.361 0.000 2.353 666 H HA -0.138 4.416 4.556 -0.004 0.000 0.298 666 H C 1.801 177.161 175.328 0.055 0.000 1.103 666 H CA 1.950 57.871 56.048 -0.211 0.000 1.293 666 H CB -0.456 28.996 29.762 -0.517 0.000 1.372 666 H HN 0.382 nan 8.280 nan 0.000 0.501 667 F N -0.116 119.763 119.950 -0.119 0.000 2.186 667 F HA -0.184 4.340 4.527 -0.004 0.000 0.299 667 F C 2.723 178.515 175.800 -0.014 0.000 1.090 667 F CA 1.265 59.230 58.000 -0.060 0.000 1.307 667 F CB -1.007 38.001 39.000 0.012 0.000 1.019 667 F HN 0.429 nan 8.300 nan 0.000 0.489 668 C N -0.096 119.289 119.300 0.143 0.000 2.413 668 C HA -0.267 4.191 4.460 -0.004 0.000 0.276 668 C C 2.738 177.831 174.990 0.171 0.000 1.236 668 C CA 1.587 60.708 59.018 0.172 0.000 1.735 668 C CB -1.628 26.270 27.740 0.263 0.000 2.031 668 C HN 0.641 nan 8.230 nan 0.000 0.474 669 Y N 1.296 121.646 120.300 0.083 0.000 2.181 669 Y HA -0.065 4.482 4.550 -0.004 0.000 0.288 669 Y C 2.136 177.928 175.900 -0.181 0.000 1.146 669 Y CA 1.804 59.898 58.100 -0.011 0.000 1.164 669 Y CB -0.631 37.820 38.460 -0.014 0.000 0.982 669 Y HN 0.330 nan 8.280 nan 0.000 0.515 670 L N -0.514 120.381 121.223 -0.548 0.000 2.012 670 L HA -0.288 4.049 4.340 -0.004 0.000 0.210 670 L C 2.502 178.998 176.870 -0.624 0.000 1.073 670 L CA 1.622 56.018 54.840 -0.740 0.000 0.748 670 L CB -0.795 40.827 42.059 -0.729 0.000 0.891 670 L HN 0.309 nan 8.230 nan 0.000 0.431 671 L N -1.675 119.271 121.223 -0.462 0.000 2.046 671 L HA -0.270 4.067 4.340 -0.004 0.000 0.208 671 L C 2.627 179.338 176.870 -0.264 0.000 1.077 671 L CA 1.342 55.984 54.840 -0.329 0.000 0.747 671 L CB -0.745 41.141 42.059 -0.289 0.000 0.896 671 L HN 0.186 nan 8.230 nan 0.000 0.432 672 Y N 1.177 121.309 120.300 -0.280 0.000 2.053 672 Y HA -0.333 4.215 4.550 -0.004 0.000 0.277 672 Y C 2.654 178.378 175.900 -0.293 0.000 1.159 672 Y CA 1.773 59.748 58.100 -0.208 0.000 1.125 672 Y CB -0.003 38.380 38.460 -0.129 0.000 0.969 672 Y HN -0.042 nan 8.280 nan 0.000 0.492 673 K N 0.254 120.463 120.400 -0.319 0.000 2.031 673 K HA -0.109 4.208 4.320 -0.004 0.000 0.205 673 K C 1.702 178.069 176.600 -0.389 0.000 1.049 673 K CA 1.839 57.885 56.287 -0.402 0.000 0.939 673 K CB -0.678 31.486 32.500 -0.560 0.000 0.717 673 K HN 0.465 nan 8.250 nan 0.000 0.438 674 N N 0.312 118.742 118.700 -0.450 0.000 2.376 674 N HA 0.038 4.775 4.740 -0.004 0.000 0.177 674 N C 1.452 176.847 175.510 -0.191 0.000 1.024 674 N CA 0.438 53.267 53.050 -0.368 0.000 0.893 674 N CB 0.174 38.272 38.487 -0.648 0.000 0.980 674 N HN 0.030 nan 8.380 nan 0.000 0.439 675 L N 0.270 121.355 121.223 -0.230 0.000 2.640 675 L HA 0.252 4.589 4.340 -0.004 0.000 0.230 675 L C -0.377 176.429 176.870 -0.106 0.000 1.123 675 L CA 0.063 54.773 54.840 -0.216 0.000 0.900 675 L CB -0.112 41.592 42.059 -0.590 0.000 1.146 675 L HN 0.079 nan 8.230 nan 0.000 0.484 676 E N 0.382 120.476 120.200 -0.176 0.000 2.271 676 E HA -0.221 4.127 4.350 -0.004 0.000 0.223 676 E C 1.054 177.663 176.600 0.015 0.000 1.223 676 E CA -0.068 56.246 56.400 -0.143 0.000 0.704 676 E CB -1.499 28.191 29.700 -0.018 0.000 1.194 676 E HN 0.429 nan 8.360 nan 0.000 0.375 677 L N -0.350 120.794 121.223 -0.132 0.000 2.197 677 L HA -0.239 4.099 4.340 -0.004 0.000 0.215 677 L C 2.706 179.674 176.870 0.163 0.000 1.095 677 L CA 2.124 57.001 54.840 0.062 0.000 0.764 677 L CB -0.941 41.139 42.059 0.035 0.000 0.897 677 L HN 0.547 nan 8.230 nan 0.000 0.436 678 T N -4.097 110.451 114.554 -0.010 0.000 3.025 678 T HA -0.103 4.245 4.350 -0.004 0.000 0.270 678 T C 1.447 176.192 174.700 0.076 0.000 1.126 678 T CA 1.043 63.188 62.100 0.076 0.000 1.105 678 T CB -0.338 68.539 68.868 0.014 0.000 0.884 678 T HN 0.269 nan 8.240 nan 0.000 0.522 679 N N 0.076 118.804 118.700 0.047 0.000 2.412 679 N HA 0.160 4.897 4.740 -0.004 0.000 0.184 679 N C 0.409 175.759 175.510 -0.265 0.000 1.101 679 N CA 0.422 53.393 53.050 -0.132 0.000 0.881 679 N CB -0.046 38.271 38.487 -0.282 0.000 0.969 679 N HN 0.613 nan 8.380 nan 0.000 0.459 680 Y N -0.605 119.754 120.300 0.098 0.000 2.589 680 Y HA 0.398 4.945 4.550 -0.004 0.000 0.271 680 Y C 0.614 176.603 175.900 0.149 0.000 1.107 680 Y CA -0.097 58.072 58.100 0.115 0.000 1.273 680 Y CB 1.008 39.422 38.460 -0.077 0.000 1.266 680 Y HN -0.177 nan 8.280 nan 0.000 0.504 681 L N 0.475 121.884 121.223 0.310 0.000 2.354 681 L HA 0.394 4.732 4.340 -0.004 0.000 0.264 681 L C -0.618 176.448 176.870 0.327 0.000 1.008 681 L CA -1.273 53.756 54.840 0.315 0.000 0.819 681 L CB 1.921 44.140 42.059 0.268 0.000 1.339 681 L HN -0.110 nan 8.230 nan 0.000 0.420 682 E N 0.747 121.161 120.200 0.357 0.000 2.383 682 E HA -0.007 4.340 4.350 -0.004 0.000 0.264 682 E C -0.024 176.760 176.600 0.307 0.000 1.050 682 E CA -0.157 56.416 56.400 0.288 0.000 0.896 682 E CB 0.826 30.667 29.700 0.235 0.000 0.982 682 E HN 0.447 nan 8.360 nan 0.000 0.424 683 D N 1.474 122.065 120.400 0.318 0.000 2.133 683 D HA -0.186 4.451 4.640 -0.004 0.000 0.195 683 D C 1.681 178.230 176.300 0.415 0.000 0.997 683 D CA 0.879 55.131 54.000 0.420 0.000 0.840 683 D CB 0.030 41.064 40.800 0.390 0.000 0.947 683 D HN 0.482 nan 8.370 nan 0.000 0.452 684 I N 0.550 121.331 120.570 0.351 0.000 2.493 684 I HA -0.203 3.965 4.170 -0.004 0.000 0.254 684 I C 1.823 178.048 176.117 0.180 0.000 1.160 684 I CA 1.120 62.585 61.300 0.274 0.000 1.445 684 I CB 0.119 38.194 38.000 0.125 0.000 1.086 684 I HN -0.014 nan 8.210 nan 0.000 0.433 685 E N 0.681 121.002 120.200 0.202 0.000 2.072 685 E HA -0.178 4.170 4.350 -0.004 0.000 0.190 685 E C 2.231 178.961 176.600 0.216 0.000 0.982 685 E CA 1.342 57.854 56.400 0.185 0.000 0.803 685 E CB -0.006 29.843 29.700 0.248 0.000 0.755 685 E HN 0.540 nan 8.360 nan 0.000 0.453 686 I N 0.581 121.331 120.570 0.299 0.000 2.252 686 I HA -0.235 3.933 4.170 -0.004 0.000 0.245 686 I C 2.319 178.619 176.117 0.304 0.000 1.102 686 I CA 0.727 62.255 61.300 0.380 0.000 1.385 686 I CB -0.213 38.141 38.000 0.589 0.000 1.064 686 I HN 0.066 nan 8.210 nan 0.000 0.414 687 F N 2.138 121.998 119.950 -0.150 0.000 2.069 687 F HA -0.244 4.280 4.527 -0.004 0.000 0.298 687 F C 2.522 178.310 175.800 -0.019 0.000 1.113 687 F CA 1.312 59.025 58.000 -0.479 0.000 1.214 687 F CB -0.749 37.961 39.000 -0.483 0.000 0.978 687 F HN 0.019 nan 8.300 nan 0.000 0.474 688 A N 0.384 123.175 122.820 -0.047 0.000 1.892 688 A HA -0.228 4.089 4.320 -0.004 0.000 0.218 688 A C 2.190 179.788 177.584 0.023 0.000 1.188 688 A CA 1.995 53.974 52.037 -0.096 0.000 0.631 688 A CB -1.425 17.537 19.000 -0.063 0.000 0.822 688 A HN 0.503 nan 8.150 nan 0.000 0.447 689 L N -1.718 119.570 121.223 0.109 0.000 2.017 689 L HA -0.086 4.251 4.340 -0.004 0.000 0.208 689 L C 2.224 179.196 176.870 0.171 0.000 1.073 689 L CA 2.318 57.243 54.840 0.141 0.000 0.745 689 L CB -0.807 41.361 42.059 0.182 0.000 0.894 689 L HN 0.425 nan 8.230 nan 0.000 0.432 690 F N -0.254 119.761 119.950 0.109 0.000 2.095 690 F HA -0.264 4.261 4.527 -0.004 0.000 0.298 690 F C 2.263 178.139 175.800 0.127 0.000 1.104 690 F CA 1.739 59.830 58.000 0.151 0.000 1.232 690 F CB -0.124 39.039 39.000 0.272 0.000 0.987 690 F HN 0.049 nan 8.300 nan 0.000 0.475 691 I N -0.258 120.424 120.570 0.187 0.000 2.226 691 I HA -0.269 3.899 4.170 -0.004 0.000 0.245 691 I C 2.475 178.668 176.117 0.126 0.000 1.100 691 I CA 1.390 62.775 61.300 0.141 0.000 1.374 691 I CB -1.740 36.262 38.000 0.003 0.000 1.057 691 I HN 0.135 nan 8.210 nan 0.000 0.413 692 S N 0.303 116.061 115.700 0.097 0.000 2.368 692 S HA -0.182 4.285 4.470 -0.004 0.000 0.225 692 S C 2.276 176.945 174.600 0.115 0.000 1.030 692 S CA 1.425 59.700 58.200 0.125 0.000 0.999 692 S CB -0.454 62.810 63.200 0.106 0.000 0.844 692 S HN 0.461 nan 8.310 nan 0.000 0.459 693 C N 1.673 120.970 119.300 -0.005 0.000 2.413 693 C HA -0.085 4.373 4.460 -0.004 0.000 0.276 693 C C 2.694 177.718 174.990 0.056 0.000 1.236 693 C CA 0.839 59.815 59.018 -0.070 0.000 1.735 693 C CB -1.301 26.294 27.740 -0.241 0.000 2.031 693 C HN 0.583 nan 8.230 nan 0.000 0.474 694 M N -0.561 119.015 119.600 -0.039 0.000 2.108 694 M HA -0.204 4.274 4.480 -0.004 0.000 0.261 694 M C 2.023 178.507 176.300 0.307 0.000 1.066 694 M CA 1.754 57.134 55.300 0.135 0.000 1.107 694 M CB -0.554 32.178 32.600 0.221 0.000 1.356 694 M HN 0.436 nan 8.290 nan 0.000 0.406 695 C N -0.513 118.938 119.300 0.252 0.000 2.696 695 C HA 0.037 4.495 4.460 -0.004 0.000 0.264 695 C C 2.394 177.459 174.990 0.125 0.000 1.288 695 C CA -0.080 59.055 59.018 0.195 0.000 1.717 695 C CB -1.691 26.139 27.740 0.150 0.000 1.893 695 C HN 0.567 nan 8.230 nan 0.000 0.577 696 H N -0.660 118.478 119.070 0.113 0.000 2.546 696 H HA 0.027 4.580 4.556 -0.004 0.000 0.277 696 H C 0.016 175.262 175.328 -0.138 0.000 1.004 696 H CA 1.008 57.090 56.048 0.057 0.000 1.231 696 H CB -0.189 29.609 29.762 0.060 0.000 1.382 696 H HN 0.323 nan 8.280 nan 0.000 0.580 697 D N 0.969 120.886 120.400 -0.805 0.000 2.571 697 D HA 0.204 4.842 4.640 -0.004 0.000 0.239 697 D C 0.186 176.068 176.300 -0.696 0.000 1.267 697 D CA -0.334 53.079 54.000 -0.979 0.000 0.823 697 D CB 0.486 41.085 40.800 -0.335 0.000 1.056 697 D HN 0.241 nan 8.370 nan 0.000 0.494 698 L N 1.071 121.911 121.223 -0.638 0.000 2.578 698 L HA -0.077 4.260 4.340 -0.004 0.000 0.279 698 L C 1.022 177.761 176.870 -0.218 0.000 1.227 698 L CA 0.630 55.027 54.840 -0.739 0.000 0.900 698 L CB 0.193 41.993 42.059 -0.432 0.000 1.144 698 L HN 0.056 nan 8.230 nan 0.000 0.496 699 D N 0.310 120.549 120.400 -0.268 0.000 3.076 699 D HA -0.253 4.384 4.640 -0.004 0.000 0.218 699 D C 0.460 176.879 176.300 0.197 0.000 1.156 699 D CA 0.716 54.729 54.000 0.023 0.000 0.921 699 D CB -0.917 39.939 40.800 0.094 0.000 1.113 699 D HN 0.556 nan 8.370 nan 0.000 0.418 700 H N 0.224 119.380 119.070 0.143 0.000 3.001 700 H HA 0.152 4.706 4.556 -0.003 0.000 0.334 700 H C 0.976 176.385 175.328 0.136 0.000 1.034 700 H CA 0.845 57.014 56.048 0.202 0.000 1.420 700 H CB 0.609 30.456 29.762 0.142 0.000 1.405 700 H HN 0.106 nan 8.280 nan 0.000 0.593 701 R N 1.915 122.503 120.500 0.147 0.000 2.546 701 R HA 0.191 4.528 4.340 -0.004 0.000 0.320 701 R C 1.236 177.651 176.300 0.191 0.000 1.021 701 R CA 0.425 56.612 56.100 0.144 0.000 1.088 701 R CB 0.351 30.674 30.300 0.038 0.000 1.278 701 R HN 0.910 nan 8.270 nan 0.000 0.557 702 G N 0.592 109.679 108.800 0.479 0.000 2.143 702 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.248 702 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.248 702 G C 0.154 175.169 174.900 0.192 0.000 0.991 702 G CA 0.639 45.955 45.100 0.359 0.000 0.689 702 G HN 0.438 nan 8.290 nan 0.000 0.522 703 T N -1.676 112.926 114.554 0.079 0.000 2.893 703 T HA 0.684 5.031 4.350 -0.004 0.000 0.291 703 T C 0.082 174.786 174.700 0.007 0.000 1.028 703 T CA -0.148 61.900 62.100 -0.086 0.000 0.995 703 T CB 2.355 70.988 68.868 -0.392 0.000 1.051 703 T HN 0.679 nan 8.240 nan 0.000 0.470 704 N N 1.741 120.474 118.700 0.056 0.000 2.476 704 N HA 0.283 5.020 4.740 -0.004 0.000 0.287 704 N C 0.586 176.143 175.510 0.079 0.000 1.262 704 N CA -0.847 52.245 53.050 0.070 0.000 0.980 704 N CB -0.122 38.381 38.487 0.028 0.000 1.163 704 N HN 0.491 nan 8.380 nan 0.000 0.592 705 N N -0.518 118.216 118.700 0.058 0.000 2.188 705 N HA -0.153 4.585 4.740 -0.004 0.000 0.184 705 N C 1.507 177.051 175.510 0.056 0.000 1.018 705 N CA 1.179 54.257 53.050 0.046 0.000 0.858 705 N CB -0.566 37.945 38.487 0.040 0.000 0.989 705 N HN 0.714 nan 8.380 nan 0.000 0.426 706 S N 0.188 115.924 115.700 0.060 0.000 2.368 706 S HA -0.132 4.335 4.470 -0.004 0.000 0.225 706 S C 1.901 176.541 174.600 0.067 0.000 1.030 706 S CA 0.663 58.891 58.200 0.047 0.000 0.999 706 S CB -0.518 62.704 63.200 0.037 0.000 0.844 706 S HN 0.319 nan 8.310 nan 0.000 0.459 707 F N 2.392 122.325 119.950 -0.029 0.000 2.126 707 F HA -0.107 4.418 4.527 -0.004 0.000 0.299 707 F C 2.602 178.385 175.800 -0.027 0.000 1.096 707 F CA 1.981 59.967 58.000 -0.023 0.000 1.255 707 F CB -0.445 38.544 39.000 -0.018 0.000 0.997 707 F HN 0.225 nan 8.300 nan 0.000 0.479 708 Q N 0.152 119.988 119.800 0.060 0.000 2.061 708 Q HA -0.166 4.172 4.340 -0.004 0.000 0.204 708 Q C 2.571 178.500 176.000 -0.119 0.000 0.984 708 Q CA 1.838 57.619 55.803 -0.036 0.000 0.846 708 Q CB -1.240 27.503 28.738 0.008 0.000 0.902 708 Q HN 0.397 nan 8.270 nan 0.000 0.421 709 V N 1.245 121.111 119.914 -0.081 0.000 2.261 709 V HA -0.258 3.859 4.120 -0.004 0.000 0.246 709 V C 2.412 178.433 176.094 -0.122 0.000 1.047 709 V CA 1.834 64.088 62.300 -0.076 0.000 1.015 709 V CB -1.212 30.589 31.823 -0.037 0.000 0.642 709 V HN 0.365 nan 8.190 nan 0.000 0.446 710 A N 0.806 123.533 122.820 -0.155 0.000 1.865 710 A HA -0.239 4.079 4.320 -0.004 0.000 0.217 710 A C 2.444 179.880 177.584 -0.247 0.000 1.191 710 A CA 2.591 54.522 52.037 -0.178 0.000 0.623 710 A CB -0.951 17.945 19.000 -0.173 0.000 0.826 710 A HN 0.716 nan 8.150 nan 0.000 0.444 711 S N -0.858 114.585 115.700 -0.429 0.000 2.603 711 S HA 0.011 4.478 4.470 -0.004 0.000 0.229 711 S C 0.601 175.055 174.600 -0.243 0.000 0.972 711 S CA 0.776 58.722 58.200 -0.423 0.000 0.935 711 S CB -0.532 62.194 63.200 -0.790 0.000 0.769 711 S HN 0.516 nan 8.310 nan 0.000 0.536 712 K N 1.698 121.989 120.400 -0.181 0.000 3.077 712 K HA -0.154 4.163 4.320 -0.004 0.000 0.264 712 K C 0.215 176.751 176.600 -0.108 0.000 1.008 712 K CA 0.690 56.906 56.287 -0.118 0.000 0.740 712 K CB -2.818 29.627 32.500 -0.091 0.000 1.273 712 K HN 0.831 nan 8.250 nan 0.000 0.477 713 S N -0.810 114.818 115.700 -0.119 0.000 2.580 713 S HA 0.176 4.643 4.470 -0.004 0.000 0.266 713 S C 1.933 176.488 174.600 -0.076 0.000 1.354 713 S CA -0.302 57.847 58.200 -0.085 0.000 1.008 713 S CB 1.433 64.594 63.200 -0.064 0.000 0.898 713 S HN 0.417 nan 8.310 nan 0.000 0.555 714 V N 0.441 120.311 119.914 -0.074 0.000 2.392 714 V HA -0.185 3.933 4.120 -0.004 0.000 0.249 714 V C 2.063 178.094 176.094 -0.105 0.000 1.059 714 V CA 1.848 64.097 62.300 -0.085 0.000 1.051 714 V CB -1.507 30.270 31.823 -0.075 0.000 0.658 714 V HN 0.835 nan 8.190 nan 0.000 0.455 715 L N 0.878 122.041 121.223 -0.101 0.000 2.056 715 L HA -0.006 4.332 4.340 -0.004 0.000 0.207 715 L C 3.066 179.953 176.870 0.029 0.000 1.078 715 L CA 1.622 56.436 54.840 -0.044 0.000 0.749 715 L CB -1.039 40.959 42.059 -0.102 0.000 0.901 715 L HN 0.393 nan 8.230 nan 0.000 0.433 716 A N 0.188 123.005 122.820 -0.006 0.000 2.024 716 A HA -0.144 4.174 4.320 -0.004 0.000 0.220 716 A C 2.514 180.075 177.584 -0.037 0.000 1.164 716 A CA 1.704 53.741 52.037 0.000 0.000 0.643 716 A CB -0.578 18.405 19.000 -0.029 0.000 0.806 716 A HN 0.417 nan 8.150 nan 0.000 0.451 717 A N -0.953 121.820 122.820 -0.079 0.000 1.929 717 A HA 0.108 4.425 4.320 -0.004 0.000 0.216 717 A C 1.986 179.482 177.584 -0.147 0.000 1.176 717 A CA 1.463 53.443 52.037 -0.096 0.000 0.628 717 A CB -0.344 18.600 19.000 -0.092 0.000 0.816 717 A HN 0.380 nan 8.150 nan 0.000 0.444 718 L N -1.818 119.248 121.223 -0.262 0.000 2.068 718 L HA 0.066 4.404 4.340 -0.004 0.000 0.204 718 L C 0.428 176.989 176.870 -0.516 0.000 1.076 718 L CA 1.336 55.883 54.840 -0.487 0.000 0.753 718 L CB -1.111 40.459 42.059 -0.816 0.000 0.910 718 L HN 0.511 nan 8.230 nan 0.000 0.439 719 Y N -0.034 120.265 120.300 -0.002 0.000 2.921 719 Y HA 0.296 4.846 4.550 0.000 0.000 0.346 719 Y C 0.960 176.857 175.900 -0.005 0.000 1.182 719 Y CA -0.796 57.307 58.100 0.004 0.000 1.319 719 Y CB 0.088 38.553 38.460 0.009 0.000 1.403 719 Y HN 0.006 nan 8.280 nan 0.000 0.554 725 V N 1.590 121.497 119.914 -0.012 0.000 2.255 725 V HA -0.226 3.892 4.120 -0.004 0.000 0.247 725 V C 2.479 178.505 176.094 -0.114 0.000 1.051 725 V CA 1.845 64.137 62.300 -0.012 0.000 1.018 725 V CB -0.385 31.460 31.823 0.036 0.000 0.641 725 V HN 0.583 nan 8.190 nan 0.000 0.445 726 M N -0.625 118.894 119.600 -0.136 0.000 2.175 726 M HA -0.131 4.346 4.480 -0.004 0.000 0.264 726 M C 2.141 178.109 176.300 -0.554 0.000 1.063 726 M CA 1.538 56.632 55.300 -0.343 0.000 1.119 726 M CB -1.276 31.145 32.600 -0.297 0.000 1.377 726 M HN 0.371 nan 8.290 nan 0.000 0.415 727 E N -0.253 119.826 120.200 -0.201 0.000 2.106 727 E HA -0.103 4.245 4.350 -0.004 0.000 0.192 727 E C 2.190 178.730 176.600 -0.101 0.000 0.984 727 E CA 0.845 57.240 56.400 -0.009 0.000 0.806 727 E CB -0.125 29.618 29.700 0.071 0.000 0.750 727 E HN 0.268 nan 8.360 nan 0.000 0.458 728 R N -0.256 120.083 120.500 -0.269 0.000 2.096 728 R HA -0.131 4.206 4.340 -0.004 0.000 0.235 728 R C 2.165 178.219 176.300 -0.410 0.000 1.127 728 R CA 1.451 57.263 56.100 -0.480 0.000 0.968 728 R CB -0.600 29.044 30.300 -1.093 0.000 0.861 728 R HN 0.363 nan 8.270 nan 0.000 0.440 729 H N 0.289 119.085 119.070 -0.456 0.000 2.357 729 H HA -0.065 4.488 4.556 -0.005 0.000 0.301 729 H C 1.874 177.138 175.328 -0.108 0.000 1.082 729 H CA 1.650 57.575 56.048 -0.206 0.000 1.342 729 H CB 0.009 29.671 29.762 -0.167 0.000 1.389 729 H HN 0.229 nan 8.280 nan 0.000 0.511 730 H N -1.029 118.006 119.070 -0.057 0.000 2.387 730 H HA -0.134 4.420 4.556 -0.003 0.000 0.299 730 H C 2.070 177.360 175.328 -0.062 0.000 1.090 730 H CA 1.328 57.312 56.048 -0.107 0.000 1.332 730 H CB -0.879 28.884 29.762 0.001 0.000 1.386 730 H HN 0.438 nan 8.280 nan 0.000 0.516 731 F N 1.723 121.669 119.950 -0.007 0.000 2.134 731 F HA -0.099 4.425 4.527 -0.006 0.000 0.299 731 F C 2.550 178.325 175.800 -0.042 0.000 1.097 731 F CA 1.210 59.199 58.000 -0.017 0.000 1.264 731 F CB -0.368 38.609 39.000 -0.039 0.000 1.001 731 F HN 0.109 nan 8.300 nan 0.000 0.479 732 A N 0.344 123.106 122.820 -0.096 0.000 1.883 732 A HA -0.244 4.073 4.320 -0.004 0.000 0.217 732 A C 2.162 179.603 177.584 -0.239 0.000 1.186 732 A CA 1.863 53.809 52.037 -0.152 0.000 0.624 732 A CB -0.883 18.153 19.000 0.060 0.000 0.822 732 A HN 0.528 nan 8.150 nan 0.000 0.444 733 Q N -0.603 119.026 119.800 -0.286 0.000 2.124 733 Q HA -0.132 4.206 4.340 -0.004 0.000 0.202 733 Q C 2.438 178.315 176.000 -0.205 0.000 0.977 733 Q CA 1.612 57.258 55.803 -0.261 0.000 0.850 733 Q CB -0.740 27.800 28.738 -0.330 0.000 0.901 733 Q HN 0.681 nan 8.270 nan 0.000 0.429 734 A N 1.059 123.754 122.820 -0.209 0.000 1.877 734 A HA -0.152 4.165 4.320 -0.004 0.000 0.216 734 A C 2.053 179.534 177.584 -0.172 0.000 1.186 734 A CA 1.111 53.059 52.037 -0.149 0.000 0.620 734 A CB -0.433 18.498 19.000 -0.114 0.000 0.822 734 A HN 0.227 nan 8.150 nan 0.000 0.443 735 I N 0.268 120.631 120.570 -0.345 0.000 2.208 735 I HA -0.250 3.918 4.170 -0.004 0.000 0.245 735 I C 2.926 178.980 176.117 -0.105 0.000 1.097 735 I CA 1.320 62.466 61.300 -0.257 0.000 1.363 735 I CB -1.623 36.150 38.000 -0.379 0.000 1.051 735 I HN 0.362 nan 8.210 nan 0.000 0.413 736 A N 0.636 123.391 122.820 -0.109 0.000 1.933 736 A HA -0.175 4.143 4.320 -0.004 0.000 0.218 736 A C 2.414 179.977 177.584 -0.034 0.000 1.175 736 A CA 1.460 53.464 52.037 -0.055 0.000 0.628 736 A CB -0.699 18.263 19.000 -0.063 0.000 0.814 736 A HN 0.395 nan 8.150 nan 0.000 0.444 737 I N -0.578 119.963 120.570 -0.048 0.000 2.202 737 I HA -0.230 3.938 4.170 -0.004 0.000 0.242 737 I C 2.312 178.469 176.117 0.067 0.000 1.091 737 I CA 1.058 62.347 61.300 -0.018 0.000 1.368 737 I CB -0.339 37.607 38.000 -0.090 0.000 1.058 737 I HN 0.276 nan 8.210 nan 0.000 0.410 738 L N 0.573 121.844 121.223 0.080 0.000 2.127 738 L HA -0.232 4.106 4.340 -0.004 0.000 0.211 738 L C 1.880 178.800 176.870 0.083 0.000 1.089 738 L CA 1.254 56.134 54.840 0.068 0.000 0.757 738 L CB -0.659 41.412 42.059 0.020 0.000 0.899 738 L HN 0.352 nan 8.230 nan 0.000 0.434 739 N N -0.926 117.815 118.700 0.070 0.000 2.461 739 N HA -0.009 4.728 4.740 -0.004 0.000 0.188 739 N C 0.344 175.892 175.510 0.063 0.000 1.134 739 N CA 0.331 53.423 53.050 0.070 0.000 0.878 739 N CB 0.088 38.612 38.487 0.062 0.000 0.972 739 N HN 0.257 nan 8.380 nan 0.000 0.456 740 T N 0.609 115.198 114.554 0.059 0.000 2.897 740 T HA -0.005 4.342 4.350 -0.004 0.000 0.294 740 T C 0.094 174.854 174.700 0.100 0.000 1.004 740 T CA -0.244 61.895 62.100 0.064 0.000 1.106 740 T CB 0.952 69.840 68.868 0.032 0.000 0.949 740 T HN 0.152 nan 8.240 nan 0.000 0.520 741 H N 1.152 120.224 119.070 0.002 0.000 3.070 741 H HA 0.332 4.885 4.556 -0.004 0.000 0.313 741 H C 1.384 176.715 175.328 0.005 0.000 0.997 741 H CA 1.105 57.155 56.048 0.003 0.000 1.438 741 H CB -0.365 29.393 29.762 -0.005 0.000 1.455 741 H HN 0.888 nan 8.280 nan 0.000 0.575 742 G N 2.499 111.135 108.800 -0.273 0.000 2.176 742 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.232 742 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.232 742 G C 0.966 175.830 174.900 -0.059 0.000 0.986 742 G CA 0.249 45.201 45.100 -0.246 0.000 0.643 742 G HN 0.712 nan 8.290 nan 0.000 0.522 743 C N 0.465 119.769 119.300 0.007 0.000 3.491 743 C HA 0.414 4.872 4.460 -0.004 0.000 0.298 743 C C 0.862 175.904 174.990 0.088 0.000 1.424 743 C CA -0.562 58.516 59.018 0.101 0.000 1.772 743 C CB -0.459 27.368 27.740 0.145 0.000 2.447 743 C HN 0.525 nan 8.230 nan 0.000 0.670 744 N N 2.597 121.316 118.700 0.031 0.000 2.605 744 N HA 0.141 4.878 4.740 -0.004 0.000 0.258 744 N C 0.944 176.428 175.510 -0.044 0.000 1.156 744 N CA -0.213 52.832 53.050 -0.009 0.000 1.008 744 N CB 0.026 38.541 38.487 0.048 0.000 1.354 744 N HN 0.667 nan 8.380 nan 0.000 0.509 745 I N -1.269 119.163 120.570 -0.231 0.000 3.241 745 I HA 0.012 4.179 4.170 -0.004 0.000 0.280 745 I C 0.063 176.287 176.117 0.178 0.000 1.320 745 I CA 0.789 62.025 61.300 -0.107 0.000 1.413 745 I CB -0.310 37.453 38.000 -0.395 0.000 1.060 745 I HN 0.061 nan 8.210 nan 0.000 0.500 746 F N 1.105 121.065 119.950 0.016 0.000 2.695 746 F HA 0.185 4.709 4.527 -0.005 0.000 0.303 746 F C 1.729 177.376 175.800 -0.255 0.000 1.091 746 F CA -0.769 57.182 58.000 -0.081 0.000 1.300 746 F CB -0.771 38.448 39.000 0.365 0.000 1.071 746 F HN 0.151 nan 8.300 nan 0.000 0.578 747 D N 0.266 120.658 120.400 -0.013 0.000 2.228 747 D HA -0.228 4.409 4.640 -0.004 0.000 0.203 747 D C 2.260 178.530 176.300 -0.048 0.000 0.988 747 D CA 1.621 55.620 54.000 -0.002 0.000 0.864 747 D CB -0.068 40.766 40.800 0.057 0.000 0.928 747 D HN 0.380 nan 8.370 nan 0.000 0.469 748 H N -1.356 117.686 119.070 -0.047 0.000 2.457 748 H HA -0.028 4.526 4.556 -0.004 0.000 0.294 748 H C 0.436 175.700 175.328 -0.106 0.000 1.064 748 H CA 0.259 56.225 56.048 -0.137 0.000 1.330 748 H CB -1.024 28.578 29.762 -0.266 0.000 1.395 748 H HN 0.158 nan 8.280 nan 0.000 0.541 749 F N 2.713 122.596 119.950 -0.112 0.000 2.410 749 F HA 0.165 4.689 4.527 -0.005 0.000 0.334 749 F C 1.321 177.131 175.800 0.016 0.000 1.134 749 F CA -0.602 57.380 58.000 -0.031 0.000 1.227 749 F CB 0.769 39.728 39.000 -0.068 0.000 1.194 749 F HN 0.070 nan 8.300 nan 0.000 0.571 750 S N 2.503 118.363 115.700 0.266 0.000 2.589 750 S HA 0.127 4.595 4.470 -0.004 0.000 0.265 750 S C 1.456 176.145 174.600 0.148 0.000 1.342 750 S CA -0.364 57.929 58.200 0.155 0.000 1.005 750 S CB 0.595 63.870 63.200 0.125 0.000 0.909 750 S HN 0.795 nan 8.310 nan 0.000 0.555 751 R N 1.186 121.741 120.500 0.092 0.000 2.103 751 R HA -0.219 4.119 4.340 -0.004 0.000 0.242 751 R C 2.072 178.439 176.300 0.112 0.000 1.142 751 R CA 1.828 57.984 56.100 0.095 0.000 0.960 751 R CB -0.620 29.711 30.300 0.053 0.000 0.858 751 R HN 0.754 nan 8.270 nan 0.000 0.439 752 K N 0.612 121.055 120.400 0.072 0.000 2.002 752 K HA -0.163 4.155 4.320 -0.004 0.000 0.209 752 K C 1.542 178.138 176.600 -0.007 0.000 1.048 752 K CA 2.058 58.367 56.287 0.036 0.000 0.930 752 K CB -0.079 32.437 32.500 0.028 0.000 0.714 752 K HN 0.164 nan 8.250 nan 0.000 0.438 753 D N -0.460 119.934 120.400 -0.010 0.000 2.178 753 D HA -0.164 4.474 4.640 -0.004 0.000 0.202 753 D C 1.648 177.730 176.300 -0.363 0.000 0.974 753 D CA 0.852 54.738 54.000 -0.190 0.000 0.841 753 D CB -0.224 40.510 40.800 -0.111 0.000 0.953 753 D HN 0.304 nan 8.370 nan 0.000 0.478 754 Y N 1.680 121.839 120.300 -0.234 0.000 2.145 754 Y HA -0.237 4.310 4.550 -0.005 0.000 0.286 754 Y C 2.264 178.062 175.900 -0.171 0.000 1.145 754 Y CA 1.563 59.546 58.100 -0.194 0.000 1.148 754 Y CB -0.023 38.442 38.460 0.009 0.000 0.981 754 Y HN -0.144 nan 8.280 nan 0.000 0.507 755 Q N 0.403 120.197 119.800 -0.009 0.000 2.096 755 Q HA -0.245 4.092 4.340 -0.004 0.000 0.204 755 Q C 2.426 178.325 176.000 -0.168 0.000 0.982 755 Q CA 1.912 57.675 55.803 -0.067 0.000 0.850 755 Q CB -0.594 28.154 28.738 0.016 0.000 0.901 755 Q HN 0.525 nan 8.270 nan 0.000 0.422 756 R N -0.158 120.222 120.500 -0.200 0.000 2.096 756 R HA -0.146 4.192 4.340 -0.004 0.000 0.235 756 R C 2.210 178.328 176.300 -0.303 0.000 1.127 756 R CA 1.560 57.531 56.100 -0.215 0.000 0.968 756 R CB -0.115 30.059 30.300 -0.211 0.000 0.861 756 R HN 0.164 nan 8.270 nan 0.000 0.440 757 M N 0.567 119.865 119.600 -0.502 0.000 2.099 757 M HA -0.088 4.389 4.480 -0.004 0.000 0.262 757 M C 1.791 177.857 176.300 -0.389 0.000 1.067 757 M CA 1.617 56.545 55.300 -0.621 0.000 1.124 757 M CB -0.212 31.684 32.600 -1.173 0.000 1.353 757 M HN 0.186 nan 8.290 nan 0.000 0.410 758 L N -0.362 120.650 121.223 -0.353 0.000 2.046 758 L HA -0.237 4.101 4.340 -0.004 0.000 0.208 758 L C 1.980 178.868 176.870 0.031 0.000 1.077 758 L CA 1.317 56.118 54.840 -0.064 0.000 0.747 758 L CB -1.191 40.841 42.059 -0.045 0.000 0.896 758 L HN 0.298 nan 8.230 nan 0.000 0.432 759 D N 0.129 120.483 120.400 -0.077 0.000 2.144 759 D HA -0.133 4.504 4.640 -0.004 0.000 0.200 759 D C 2.418 178.662 176.300 -0.093 0.000 0.978 759 D CA 0.989 54.935 54.000 -0.090 0.000 0.833 759 D CB -0.118 40.633 40.800 -0.082 0.000 0.961 759 D HN 0.249 nan 8.370 nan 0.000 0.470 760 L N 0.141 121.310 121.223 -0.091 0.000 1.989 760 L HA -0.170 4.168 4.340 -0.004 0.000 0.211 760 L C 2.661 179.516 176.870 -0.026 0.000 1.071 760 L CA 1.032 55.836 54.840 -0.061 0.000 0.749 760 L CB -0.310 41.699 42.059 -0.084 0.000 0.890 760 L HN 0.023 nan 8.230 nan 0.000 0.431 761 M N -1.112 118.496 119.600 0.014 0.000 2.149 761 M HA -0.240 4.237 4.480 -0.004 0.000 0.261 761 M C 2.474 178.846 176.300 0.119 0.000 1.064 761 M CA 1.576 56.957 55.300 0.135 0.000 1.102 761 M CB -0.407 32.354 32.600 0.267 0.000 1.369 761 M HN 0.193 nan 8.290 nan 0.000 0.408 762 R N 0.440 120.874 120.500 -0.109 0.000 2.075 762 R HA -0.156 4.181 4.340 -0.004 0.000 0.232 762 R C 1.381 177.511 176.300 -0.283 0.000 1.126 762 R CA 1.765 57.514 56.100 -0.586 0.000 0.963 762 R CB -0.128 29.509 30.300 -1.106 0.000 0.858 762 R HN 0.284 nan 8.270 nan 0.000 0.435 763 D N 0.519 120.814 120.400 -0.175 0.000 2.117 763 D HA -0.116 4.521 4.640 -0.004 0.000 0.198 763 D C 1.947 178.188 176.300 -0.098 0.000 0.982 763 D CA 1.161 55.085 54.000 -0.127 0.000 0.828 763 D CB -0.076 40.685 40.800 -0.064 0.000 0.967 763 D HN 0.325 nan 8.370 nan 0.000 0.464 764 I N 0.479 121.027 120.570 -0.036 0.000 2.252 764 I HA -0.178 3.989 4.170 -0.004 0.000 0.245 764 I C 2.307 178.431 176.117 0.012 0.000 1.102 764 I CA 0.660 61.961 61.300 0.001 0.000 1.385 764 I CB -0.044 37.979 38.000 0.039 0.000 1.064 764 I HN -0.065 nan 8.210 nan 0.000 0.414 765 I N 0.419 121.018 120.570 0.049 0.000 2.315 765 I HA -0.263 3.905 4.170 -0.004 0.000 0.248 765 I C 2.349 178.496 176.117 0.050 0.000 1.117 765 I CA 1.251 62.622 61.300 0.117 0.000 1.404 765 I CB -0.191 37.937 38.000 0.213 0.000 1.071 765 I HN 0.198 nan 8.210 nan 0.000 0.419 766 L N 0.516 121.699 121.223 -0.067 0.000 2.201 766 L HA -0.150 4.187 4.340 -0.004 0.000 0.212 766 L C 2.723 179.452 176.870 -0.236 0.000 1.105 766 L CA 0.970 55.727 54.840 -0.138 0.000 0.775 766 L CB -0.630 41.306 42.059 -0.206 0.000 0.913 766 L HN 0.233 nan 8.230 nan 0.000 0.440 767 A N 0.003 122.656 122.820 -0.278 0.000 2.121 767 A HA -0.162 4.155 4.320 -0.004 0.000 0.218 767 A C 2.298 179.881 177.584 -0.001 0.000 1.154 767 A CA 1.751 53.623 52.037 -0.275 0.000 0.679 767 A CB -0.755 18.178 19.000 -0.111 0.000 0.795 767 A HN 0.523 nan 8.150 nan 0.000 0.458 768 T N -2.422 112.161 114.554 0.049 0.000 3.118 768 T HA -0.024 4.324 4.350 -0.004 0.000 0.260 768 T C 0.546 175.352 174.700 0.176 0.000 1.139 768 T CA 0.492 62.670 62.100 0.130 0.000 1.085 768 T CB -0.419 68.578 68.868 0.215 0.000 0.934 768 T HN 0.308 nan 8.240 nan 0.000 0.518 769 D N 1.169 121.659 120.400 0.151 0.000 2.382 769 D HA 0.100 4.738 4.640 -0.004 0.000 0.259 769 D C 1.123 177.554 176.300 0.217 0.000 1.224 769 D CA -0.356 53.751 54.000 0.178 0.000 0.894 769 D CB 0.461 41.351 40.800 0.151 0.000 1.127 769 D HN 0.230 nan 8.370 nan 0.000 0.487 770 L N 3.463 124.810 121.223 0.208 0.000 2.265 770 L HA -0.168 4.170 4.340 -0.004 0.000 0.215 770 L C 2.343 179.348 176.870 0.225 0.000 1.117 770 L CA 0.985 55.961 54.840 0.227 0.000 0.782 770 L CB -0.273 41.916 42.059 0.215 0.000 0.914 770 L HN 0.479 nan 8.230 nan 0.000 0.441 771 A N -0.781 122.147 122.820 0.179 0.000 1.902 771 A HA -0.269 4.048 4.320 -0.004 0.000 0.217 771 A C 2.293 179.965 177.584 0.146 0.000 1.181 771 A CA 1.552 53.669 52.037 0.134 0.000 0.623 771 A CB -0.798 18.266 19.000 0.108 0.000 0.818 771 A HN 0.478 nan 8.150 nan 0.000 0.443 772 H N -0.954 118.179 119.070 0.104 0.000 2.353 772 H HA -0.227 4.326 4.556 -0.004 0.000 0.300 772 H C 2.075 177.479 175.328 0.126 0.000 1.090 772 H CA 2.328 58.435 56.048 0.097 0.000 1.327 772 H CB -0.372 29.447 29.762 0.094 0.000 1.383 772 H HN 0.740 nan 8.280 nan 0.000 0.508 773 H N 0.562 119.758 119.070 0.211 0.000 2.321 773 H HA -0.078 4.475 4.556 -0.004 0.000 0.300 773 H C 2.632 178.022 175.328 0.104 0.000 1.087 773 H CA 1.877 58.024 56.048 0.166 0.000 1.319 773 H CB -0.492 29.363 29.762 0.155 0.000 1.379 773 H HN 0.273 nan 8.280 nan 0.000 0.501 774 L N -0.051 121.172 121.223 0.000 0.000 2.079 774 L HA -0.183 4.154 4.340 -0.004 0.000 0.210 774 L C 2.801 179.617 176.870 -0.090 0.000 1.081 774 L CA 1.540 56.319 54.840 -0.101 0.000 0.752 774 L CB -0.392 41.654 42.059 -0.021 0.000 0.896 774 L HN 0.317 nan 8.230 nan 0.000 0.433 775 R N 0.422 120.868 120.500 -0.090 0.000 2.081 775 R HA -0.147 4.190 4.340 -0.004 0.000 0.235 775 R C 2.095 178.316 176.300 -0.132 0.000 1.131 775 R CA 1.804 57.836 56.100 -0.113 0.000 0.960 775 R CB -0.423 29.787 30.300 -0.150 0.000 0.856 775 R HN 0.512 nan 8.270 nan 0.000 0.436 776 I N -2.925 117.531 120.570 -0.191 0.000 3.793 776 I HA 0.077 4.245 4.170 -0.004 0.000 0.315 776 I C 1.652 177.702 176.117 -0.112 0.000 1.275 776 I CA 0.182 61.392 61.300 -0.151 0.000 1.214 776 I CB -0.145 37.759 38.000 -0.159 0.000 1.018 776 I HN -0.118 nan 8.210 nan 0.000 0.439 777 F N 2.792 122.566 119.950 -0.294 0.000 2.095 777 F HA -0.166 4.358 4.527 -0.005 0.000 0.298 777 F C 2.343 178.050 175.800 -0.155 0.000 1.104 777 F CA 1.805 59.621 58.000 -0.306 0.000 1.232 777 F CB -0.133 38.663 39.000 -0.340 0.000 0.987 777 F HN -0.062 nan 8.300 nan 0.000 0.475 778 K N -0.133 120.247 120.400 -0.034 0.000 2.103 778 K HA -0.192 4.125 4.320 -0.004 0.000 0.207 778 K C 1.724 178.228 176.600 -0.161 0.000 1.048 778 K CA 1.656 57.887 56.287 -0.093 0.000 0.930 778 K CB -0.419 32.080 32.500 -0.002 0.000 0.716 778 K HN 0.314 nan 8.250 nan 0.000 0.444 779 D N 1.039 121.362 120.400 -0.128 0.000 2.144 779 D HA -0.099 4.538 4.640 -0.004 0.000 0.200 779 D C 2.018 178.223 176.300 -0.158 0.000 0.978 779 D CA 0.824 54.760 54.000 -0.106 0.000 0.833 779 D CB -0.134 40.630 40.800 -0.060 0.000 0.961 779 D HN 0.128 nan 8.370 nan 0.000 0.470 780 L N 0.637 121.723 121.223 -0.228 0.000 2.017 780 L HA -0.205 4.133 4.340 -0.004 0.000 0.208 780 L C 2.595 179.262 176.870 -0.338 0.000 1.073 780 L CA 1.194 55.875 54.840 -0.265 0.000 0.745 780 L CB -0.398 41.487 42.059 -0.290 0.000 0.894 780 L HN 0.008 nan 8.230 nan 0.000 0.432 781 Q N 0.022 119.531 119.800 -0.485 0.000 2.096 781 Q HA -0.242 4.095 4.340 -0.004 0.000 0.204 781 Q C 2.240 178.107 176.000 -0.221 0.000 0.982 781 Q CA 1.553 57.121 55.803 -0.393 0.000 0.850 781 Q CB -0.098 28.393 28.738 -0.411 0.000 0.901 781 Q HN 0.468 nan 8.270 nan 0.000 0.422 782 K N 0.495 120.790 120.400 -0.175 0.000 2.063 782 K HA -0.161 4.156 4.320 -0.004 0.000 0.208 782 K C 2.076 178.612 176.600 -0.107 0.000 1.048 782 K CA 1.451 57.674 56.287 -0.107 0.000 0.928 782 K CB -0.219 32.242 32.500 -0.066 0.000 0.713 782 K HN 0.234 nan 8.250 nan 0.000 0.442 783 M N 0.630 120.133 119.600 -0.162 0.000 2.159 783 M HA -0.167 4.311 4.480 -0.004 0.000 0.263 783 M C 2.121 178.298 176.300 -0.204 0.000 1.063 783 M CA 1.723 56.862 55.300 -0.267 0.000 1.110 783 M CB -0.082 32.255 32.600 -0.437 0.000 1.374 783 M HN 0.189 nan 8.290 nan 0.000 0.411 784 A N 0.052 122.765 122.820 -0.179 0.000 1.930 784 A HA -0.172 4.146 4.320 -0.004 0.000 0.217 784 A C 1.808 179.327 177.584 -0.107 0.000 1.175 784 A CA 1.853 53.801 52.037 -0.149 0.000 0.627 784 A CB -0.666 18.240 19.000 -0.156 0.000 0.815 784 A HN 0.680 nan 8.150 nan 0.000 0.443 785 E N -0.353 119.789 120.200 -0.097 0.000 2.047 785 E HA -0.127 4.221 4.350 -0.004 0.000 0.191 785 E C 2.090 178.665 176.600 -0.041 0.000 0.987 785 E CA 1.642 58.003 56.400 -0.064 0.000 0.799 785 E CB -0.272 29.393 29.700 -0.058 0.000 0.752 785 E HN 0.612 nan 8.360 nan 0.000 0.449 786 V N -2.129 117.768 119.914 -0.028 0.000 2.719 786 V HA 0.235 4.353 4.120 -0.004 0.000 0.252 786 V C 0.876 176.982 176.094 0.019 0.000 1.065 786 V CA 0.667 62.971 62.300 0.007 0.000 1.086 786 V CB -0.633 31.216 31.823 0.044 0.000 0.700 786 V HN 0.262 nan 8.190 nan 0.000 0.467 787 G N -0.704 108.097 108.800 0.001 0.000 2.911 787 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.686 787 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.686 787 G C -0.828 174.126 174.900 0.090 0.000 1.136 787 G CA -0.255 44.856 45.100 0.018 0.000 0.764 787 G HN 1.094 nan 8.290 nan 0.000 0.626 788 Y N 2.060 122.327 120.300 -0.054 0.000 2.620 788 Y HA 0.440 4.988 4.550 -0.004 0.000 0.330 788 Y C 0.304 176.326 175.900 0.202 0.000 1.186 788 Y CA 0.627 58.752 58.100 0.043 0.000 1.467 788 Y CB 1.144 39.574 38.460 -0.049 0.000 1.262 788 Y HN 0.600 nan 8.280 nan 0.000 0.550 789 D N 5.982 126.315 120.400 -0.110 0.000 2.440 789 D HA 0.192 4.829 4.640 -0.004 0.000 0.239 789 D C 0.796 176.722 176.300 -0.623 0.000 1.084 789 D CA -0.496 53.321 54.000 -0.305 0.000 0.843 789 D CB 0.949 41.583 40.800 -0.278 0.000 1.097 789 D HN 0.782 nan 8.370 nan 0.000 0.531 790 R N 3.076 123.334 120.500 -0.404 0.000 2.193 790 R HA -0.036 4.301 4.340 -0.004 0.000 0.229 790 R C 0.456 176.826 176.300 0.118 0.000 1.110 790 R CA 1.150 57.190 56.100 -0.102 0.000 0.988 790 R CB 0.092 30.478 30.300 0.142 0.000 0.871 790 R HN 0.406 nan 8.270 nan 0.000 0.458 791 N N 0.182 118.864 118.700 -0.029 0.000 2.383 791 N HA -0.048 4.690 4.740 -0.004 0.000 0.192 791 N C -0.503 174.959 175.510 -0.079 0.000 1.141 791 N CA -0.120 52.912 53.050 -0.029 0.000 0.851 791 N CB 0.207 38.664 38.487 -0.050 0.000 0.976 791 N HN 0.070 nan 8.380 nan 0.000 0.465 792 N N 1.271 119.895 118.700 -0.127 0.000 2.469 792 N HA 0.138 4.875 4.740 -0.004 0.000 0.253 792 N C 0.248 175.747 175.510 -0.018 0.000 0.970 792 N CA -0.118 52.813 53.050 -0.199 0.000 0.940 792 N CB 0.925 39.065 38.487 -0.578 0.000 1.128 792 N HN -0.047 nan 8.380 nan 0.000 0.503 793 K N 1.690 122.076 120.400 -0.022 0.000 2.147 793 K HA -0.089 4.228 4.320 -0.004 0.000 0.205 793 K C 1.389 178.059 176.600 0.116 0.000 1.049 793 K CA 1.087 57.383 56.287 0.015 0.000 0.936 793 K CB 0.283 32.755 32.500 -0.047 0.000 0.722 793 K HN 0.531 nan 8.250 nan 0.000 0.446 794 Q N 0.069 119.920 119.800 0.085 0.000 2.119 794 Q HA -0.143 4.194 4.340 -0.004 0.000 0.201 794 Q C 1.959 178.122 176.000 0.270 0.000 0.972 794 Q CA 1.505 57.394 55.803 0.143 0.000 0.847 794 Q CB -0.267 28.534 28.738 0.106 0.000 0.903 794 Q HN 0.470 nan 8.270 nan 0.000 0.433 795 H N -0.457 118.663 119.070 0.082 0.000 2.387 795 H HA -0.092 4.461 4.556 -0.004 0.000 0.299 795 H C 1.930 177.429 175.328 0.284 0.000 1.099 795 H CA 1.477 57.586 56.048 0.102 0.000 1.315 795 H CB -0.379 29.287 29.762 -0.161 0.000 1.380 795 H HN 0.416 nan 8.280 nan 0.000 0.513 796 H N 0.061 119.320 119.070 0.315 0.000 2.321 796 H HA -0.027 4.526 4.556 -0.004 0.000 0.300 796 H C 2.410 177.879 175.328 0.236 0.000 1.087 796 H CA 1.499 57.744 56.048 0.328 0.000 1.319 796 H CB 0.106 29.998 29.762 0.216 0.000 1.379 796 H HN 0.182 nan 8.280 nan 0.000 0.501 797 R N 0.028 120.716 120.500 0.313 0.000 2.083 797 R HA -0.125 4.213 4.340 -0.004 0.000 0.237 797 R C 2.333 178.742 176.300 0.183 0.000 1.137 797 R CA 1.554 57.776 56.100 0.203 0.000 0.951 797 R CB -0.442 29.950 30.300 0.155 0.000 0.851 797 R HN 0.285 nan 8.270 nan 0.000 0.434 798 L N 0.250 121.583 121.223 0.184 0.000 2.056 798 L HA -0.159 4.179 4.340 -0.004 0.000 0.207 798 L C 2.418 179.366 176.870 0.129 0.000 1.078 798 L CA 0.505 55.426 54.840 0.136 0.000 0.749 798 L CB -0.410 41.701 42.059 0.086 0.000 0.901 798 L HN 0.173 nan 8.230 nan 0.000 0.433 799 L N -0.046 121.273 121.223 0.161 0.000 2.083 799 L HA -0.194 4.144 4.340 -0.004 0.000 0.209 799 L C 2.297 179.226 176.870 0.099 0.000 1.083 799 L CA 1.674 56.578 54.840 0.107 0.000 0.752 799 L CB -0.419 41.682 42.059 0.070 0.000 0.899 799 L HN 0.105 nan 8.230 nan 0.000 0.433 800 L N -1.748 119.553 121.223 0.130 0.000 2.017 800 L HA -0.296 4.041 4.340 -0.004 0.000 0.208 800 L C 2.626 179.554 176.870 0.097 0.000 1.073 800 L CA 1.559 56.467 54.840 0.113 0.000 0.745 800 L CB -0.811 41.323 42.059 0.125 0.000 0.894 800 L HN 0.365 nan 8.230 nan 0.000 0.432 801 C N -0.570 118.800 119.300 0.116 0.000 2.413 801 C HA -0.190 4.268 4.460 -0.004 0.000 0.276 801 C C 2.740 177.802 174.990 0.120 0.000 1.236 801 C CA 0.701 59.797 59.018 0.130 0.000 1.735 801 C CB -0.792 27.073 27.740 0.208 0.000 2.031 801 C HN 0.485 nan 8.230 nan 0.000 0.474 802 L N 0.658 121.949 121.223 0.114 0.000 2.017 802 L HA -0.109 4.229 4.340 -0.004 0.000 0.208 802 L C 2.342 179.234 176.870 0.036 0.000 1.073 802 L CA 1.868 56.758 54.840 0.083 0.000 0.745 802 L CB -0.713 41.389 42.059 0.072 0.000 0.894 802 L HN 0.313 nan 8.230 nan 0.000 0.432 803 L N -1.386 119.866 121.223 0.048 0.000 2.042 803 L HA -0.250 4.087 4.340 -0.004 0.000 0.210 803 L C 2.595 179.497 176.870 0.054 0.000 1.076 803 L CA 1.671 56.538 54.840 0.045 0.000 0.749 803 L CB -0.600 41.478 42.059 0.032 0.000 0.893 803 L HN 0.423 nan 8.230 nan 0.000 0.432 804 M N -0.181 119.442 119.600 0.038 0.000 2.067 804 M HA -0.183 4.294 4.480 -0.004 0.000 0.260 804 M C 2.238 178.516 176.300 -0.037 0.000 1.069 804 M CA 2.146 57.446 55.300 -0.000 0.000 1.117 804 M CB -0.624 31.976 32.600 -0.000 0.000 1.334 804 M HN 0.058 nan 8.290 nan 0.000 0.407 805 T N -0.032 114.501 114.554 -0.035 0.000 2.759 805 T HA -0.122 4.225 4.350 -0.004 0.000 0.269 805 T C 1.891 176.508 174.700 -0.138 0.000 1.042 805 T CA 1.810 63.848 62.100 -0.102 0.000 1.140 805 T CB -0.454 68.306 68.868 -0.179 0.000 0.864 805 T HN 0.465 nan 8.240 nan 0.000 0.455 806 S N 0.534 116.162 115.700 -0.119 0.000 2.382 806 S HA -0.118 4.350 4.470 -0.004 0.000 0.228 806 S C 2.451 177.028 174.600 -0.037 0.000 1.027 806 S CA 0.940 59.071 58.200 -0.115 0.000 0.991 806 S CB -0.602 62.638 63.200 0.066 0.000 0.823 806 S HN 0.604 nan 8.310 nan 0.000 0.469 807 C N 1.398 120.740 119.300 0.071 0.000 2.429 807 C HA -0.056 4.401 4.460 -0.004 0.000 0.277 807 C C 2.543 177.451 174.990 -0.137 0.000 1.262 807 C CA 0.504 59.542 59.018 0.035 0.000 1.733 807 C CB -1.155 26.637 27.740 0.087 0.000 2.010 807 C HN 0.556 nan 8.230 nan 0.000 0.483 808 D N 0.455 120.790 120.400 -0.109 0.000 2.178 808 D HA -0.038 4.600 4.640 -0.004 0.000 0.202 808 D C 1.698 178.059 176.300 0.102 0.000 0.974 808 D CA 0.953 54.938 54.000 -0.024 0.000 0.841 808 D CB -0.134 40.664 40.800 -0.004 0.000 0.953 808 D HN 0.413 nan 8.370 nan 0.000 0.478 809 L N 0.373 121.617 121.223 0.036 0.000 2.628 809 L HA 0.101 4.438 4.340 -0.004 0.000 0.229 809 L C 1.808 178.697 176.870 0.031 0.000 1.137 809 L CA 0.204 55.116 54.840 0.119 0.000 0.909 809 L CB 0.007 42.172 42.059 0.178 0.000 1.137 809 L HN 0.002 nan 8.230 nan 0.000 0.470 810 S N -2.134 113.438 115.700 -0.214 0.000 2.515 810 S HA -0.113 4.354 4.470 -0.004 0.000 0.231 810 S C 1.248 175.652 174.600 -0.326 0.000 0.987 810 S CA 0.351 58.200 58.200 -0.584 0.000 0.936 810 S CB -0.172 62.218 63.200 -1.350 0.000 0.766 810 S HN 0.348 nan 8.310 nan 0.000 0.528 811 D N 1.914 122.230 120.400 -0.140 0.000 2.311 811 D HA -0.071 4.566 4.640 -0.004 0.000 0.212 811 D C 1.607 177.846 176.300 -0.103 0.000 0.972 811 D CA 0.831 54.779 54.000 -0.087 0.000 0.887 811 D CB -0.114 40.678 40.800 -0.013 0.000 0.915 811 D HN 0.471 nan 8.370 nan 0.000 0.497 812 Q N -0.468 119.268 119.800 -0.106 0.000 2.403 812 Q HA 0.001 4.338 4.340 -0.004 0.000 0.203 812 Q C 1.723 177.608 176.000 -0.191 0.000 0.932 812 Q CA 0.540 56.292 55.803 -0.085 0.000 0.945 812 Q CB 0.042 28.787 28.738 0.011 0.000 1.045 812 Q HN 0.393 nan 8.270 nan 0.000 0.511 813 T N -2.812 111.568 114.554 -0.290 0.000 3.086 813 T HA 0.171 4.518 4.350 -0.004 0.000 0.250 813 T C 0.846 175.458 174.700 -0.147 0.000 1.074 813 T CA -0.303 61.595 62.100 -0.337 0.000 0.988 813 T CB 0.463 69.053 68.868 -0.463 0.000 0.988 813 T HN -0.151 nan 8.240 nan 0.000 0.530 814 K N 1.516 121.855 120.400 -0.102 0.000 2.836 814 K HA 0.615 4.932 4.320 -0.004 0.000 0.300 814 K C 1.102 177.677 176.600 -0.041 0.000 1.004 814 K CA -0.413 55.845 56.287 -0.048 0.000 1.140 814 K CB -0.539 31.924 32.500 -0.061 0.000 1.458 814 K HN 0.249 nan 8.250 nan 0.000 0.550 815 G N -0.502 108.275 108.800 -0.038 0.000 2.580 815 G HA2 0.004 3.961 3.960 -0.004 0.000 0.278 815 G HA3 0.004 3.961 3.960 -0.004 0.000 0.278 815 G C 0.527 175.400 174.900 -0.046 0.000 1.212 815 G CA -0.543 44.549 45.100 -0.014 0.000 0.939 815 G HN 0.703 nan 8.290 nan 0.000 0.513 816 W N 0.253 121.426 121.300 -0.211 0.000 2.342 816 W HA -0.102 4.556 4.660 -0.004 0.000 0.297 816 W C 1.833 178.172 176.519 -0.300 0.000 1.213 816 W CA 1.344 58.469 57.345 -0.366 0.000 1.251 816 W CB 0.120 29.190 29.460 -0.650 0.000 1.136 816 W HN 0.572 nan 8.180 nan 0.000 0.526 817 K N -0.228 119.963 120.400 -0.349 0.000 2.097 817 K HA -0.145 4.173 4.320 -0.004 0.000 0.206 817 K C 2.034 178.393 176.600 -0.403 0.000 1.049 817 K CA 2.168 58.217 56.287 -0.397 0.000 0.933 817 K CB -0.405 32.002 32.500 -0.156 0.000 0.717 817 K HN 0.030 nan 8.250 nan 0.000 0.442 818 T N 0.516 114.892 114.554 -0.297 0.000 2.708 818 T HA -0.115 4.232 4.350 -0.004 0.000 0.266 818 T C 1.870 176.400 174.700 -0.284 0.000 1.037 818 T CA 1.783 63.739 62.100 -0.240 0.000 1.146 818 T CB -0.347 68.421 68.868 -0.166 0.000 0.865 818 T HN 0.278 nan 8.240 nan 0.000 0.435 819 T N 1.680 116.025 114.554 -0.348 0.000 2.684 819 T HA -0.106 4.241 4.350 -0.004 0.000 0.267 819 T C 2.056 176.525 174.700 -0.385 0.000 1.036 819 T CA 1.009 62.932 62.100 -0.295 0.000 1.148 819 T CB -0.162 68.566 68.868 -0.234 0.000 0.863 819 T HN 0.246 nan 8.240 nan 0.000 0.436 820 R N 0.708 120.666 120.500 -0.903 0.000 2.081 820 R HA -0.084 4.254 4.340 -0.004 0.000 0.235 820 R C 2.495 178.612 176.300 -0.304 0.000 1.131 820 R CA 1.467 57.113 56.100 -0.756 0.000 0.960 820 R CB -0.145 29.462 30.300 -1.156 0.000 0.856 820 R HN 0.144 nan 8.270 nan 0.000 0.436 821 K N 0.695 120.913 120.400 -0.303 0.000 2.097 821 K HA -0.067 4.251 4.320 -0.004 0.000 0.205 821 K C 1.846 178.359 176.600 -0.145 0.000 1.050 821 K CA 1.129 57.307 56.287 -0.181 0.000 0.938 821 K CB -0.165 32.234 32.500 -0.168 0.000 0.718 821 K HN 0.085 nan 8.250 nan 0.000 0.442 822 I N 0.952 121.425 120.570 -0.162 0.000 2.315 822 I HA -0.124 4.044 4.170 -0.004 0.000 0.248 822 I C 2.234 178.174 176.117 -0.295 0.000 1.117 822 I CA 1.366 62.558 61.300 -0.180 0.000 1.404 822 I CB -1.559 36.349 38.000 -0.154 0.000 1.071 822 I HN 0.220 nan 8.210 nan 0.000 0.419 823 A N 0.858 123.569 122.820 -0.181 0.000 1.908 823 A HA -0.218 4.099 4.320 -0.004 0.000 0.218 823 A C 2.210 179.752 177.584 -0.071 0.000 1.181 823 A CA 1.599 53.558 52.037 -0.128 0.000 0.627 823 A CB -0.636 18.459 19.000 0.157 0.000 0.818 823 A HN 0.493 nan 8.150 nan 0.000 0.445 824 E N -0.024 120.159 120.200 -0.028 0.000 2.065 824 E HA -0.239 4.109 4.350 -0.004 0.000 0.201 824 E C 1.985 178.505 176.600 -0.134 0.000 1.016 824 E CA 1.565 57.947 56.400 -0.030 0.000 0.818 824 E CB -0.448 29.236 29.700 -0.027 0.000 0.749 824 E HN 0.652 nan 8.360 nan 0.000 0.453 825 L N 0.598 121.707 121.223 -0.190 0.000 2.027 825 L HA -0.174 4.164 4.340 -0.004 0.000 0.206 825 L C 2.603 179.224 176.870 -0.416 0.000 1.074 825 L CA 0.891 55.606 54.840 -0.208 0.000 0.745 825 L CB -0.448 41.552 42.059 -0.099 0.000 0.898 825 L HN 0.162 nan 8.230 nan 0.000 0.433 826 I N -1.087 119.037 120.570 -0.743 0.000 2.127 826 I HA -0.361 3.806 4.170 -0.004 0.000 0.241 826 I C 2.503 177.763 176.117 -1.429 0.000 1.075 826 I CA 1.860 62.382 61.300 -1.297 0.000 1.334 826 I CB -0.418 36.572 38.000 -1.682 0.000 1.040 826 I HN 0.152 nan 8.210 nan 0.000 0.405 827 Y N 0.628 120.376 120.300 -0.920 0.000 2.200 827 Y HA -0.250 4.298 4.550 -0.004 0.000 0.290 827 Y C 2.667 178.021 175.900 -0.909 0.000 1.137 827 Y CA 1.375 58.852 58.100 -1.038 0.000 1.163 827 Y CB -0.326 37.633 38.460 -0.836 0.000 0.988 827 Y HN 0.058 nan 8.280 nan 0.000 0.518 828 K N 0.819 121.019 120.400 -0.334 0.000 2.044 828 K HA -0.317 4.000 4.320 -0.004 0.000 0.210 828 K C 2.068 178.603 176.600 -0.109 0.000 1.049 828 K CA 2.091 58.300 56.287 -0.130 0.000 0.927 828 K CB -0.213 32.255 32.500 -0.053 0.000 0.713 828 K HN 0.375 nan 8.250 nan 0.000 0.443 829 E N -0.551 119.541 120.200 -0.181 0.000 2.033 829 E HA -0.216 4.132 4.350 -0.004 0.000 0.199 829 E C 1.922 178.569 176.600 0.079 0.000 1.011 829 E CA 1.641 58.006 56.400 -0.059 0.000 0.815 829 E CB -0.131 29.521 29.700 -0.080 0.000 0.755 829 E HN 0.249 nan 8.360 nan 0.000 0.451 830 F N 0.067 119.861 119.950 -0.260 0.000 2.095 830 F HA -0.186 4.339 4.527 -0.004 0.000 0.298 830 F C 2.209 178.014 175.800 0.009 0.000 1.104 830 F CA 0.923 58.813 58.000 -0.185 0.000 1.232 830 F CB -1.087 37.716 39.000 -0.327 0.000 0.987 830 F HN 0.126 nan 8.300 nan 0.000 0.475 831 F N 0.061 120.161 119.950 0.249 0.000 2.186 831 F HA -0.131 4.393 4.527 -0.005 0.000 0.299 831 F C 2.619 178.472 175.800 0.088 0.000 1.090 831 F CA 0.847 58.938 58.000 0.152 0.000 1.307 831 F CB -1.864 37.217 39.000 0.136 0.000 1.019 831 F HN -0.137 nan 8.300 nan 0.000 0.489 832 S N -0.295 115.544 115.700 0.232 0.000 2.370 832 S HA -0.302 4.165 4.470 -0.004 0.000 0.226 832 S C 2.073 176.705 174.600 0.054 0.000 1.033 832 S CA 1.580 59.850 58.200 0.117 0.000 1.011 832 S CB -0.509 62.731 63.200 0.068 0.000 0.852 832 S HN 0.520 nan 8.310 nan 0.000 0.457 833 Q N 0.716 120.530 119.800 0.022 0.000 2.050 833 Q HA -0.115 4.223 4.340 -0.004 0.000 0.202 833 Q C 2.263 178.276 176.000 0.022 0.000 0.980 833 Q CA 1.664 57.404 55.803 -0.105 0.000 0.840 833 Q CB -0.643 28.003 28.738 -0.152 0.000 0.898 833 Q HN 0.560 nan 8.270 nan 0.000 0.424 834 G N 0.518 109.389 108.800 0.120 0.000 2.442 834 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.219 834 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.219 834 G C 0.920 175.891 174.900 0.119 0.000 1.141 834 G CA 1.079 46.264 45.100 0.142 0.000 0.763 834 G HN 0.397 nan 8.290 nan 0.000 0.554 835 D N 0.036 120.504 120.400 0.114 0.000 2.117 835 D HA -0.087 4.550 4.640 -0.004 0.000 0.197 835 D C 2.356 178.709 176.300 0.088 0.000 0.987 835 D CA 0.436 54.489 54.000 0.089 0.000 0.829 835 D CB -0.364 40.487 40.800 0.085 0.000 0.961 835 D HN 0.203 nan 8.370 nan 0.000 0.460 836 L N 1.389 122.666 121.223 0.090 0.000 2.046 836 L HA -0.121 4.216 4.340 -0.004 0.000 0.208 836 L C 1.903 178.884 176.870 0.186 0.000 1.077 836 L CA 1.713 56.628 54.840 0.126 0.000 0.747 836 L CB -0.643 41.477 42.059 0.103 0.000 0.896 836 L HN -0.000 nan 8.230 nan 0.000 0.432 837 E N -0.557 119.771 120.200 0.214 0.000 2.051 837 E HA -0.257 4.091 4.350 -0.004 0.000 0.192 837 E C 2.128 178.799 176.600 0.118 0.000 0.991 837 E CA 1.488 58.014 56.400 0.210 0.000 0.799 837 E CB -0.078 29.748 29.700 0.211 0.000 0.748 837 E HN 0.489 nan 8.360 nan 0.000 0.449 838 K N 0.390 120.848 120.400 0.096 0.000 2.074 838 K HA -0.180 4.138 4.320 -0.004 0.000 0.209 838 K C 2.133 178.767 176.600 0.058 0.000 1.048 838 K CA 1.318 57.644 56.287 0.065 0.000 0.926 838 K CB -0.172 32.361 32.500 0.055 0.000 0.713 838 K HN 0.064 nan 8.250 nan 0.000 0.444 839 A N 0.985 123.845 122.820 0.067 0.000 1.929 839 A HA -0.096 4.221 4.320 -0.004 0.000 0.216 839 A C 2.014 179.630 177.584 0.052 0.000 1.176 839 A CA 1.245 53.316 52.037 0.056 0.000 0.628 839 A CB -0.391 18.646 19.000 0.061 0.000 0.816 839 A HN 0.195 nan 8.150 nan 0.000 0.444 840 M N -1.216 118.423 119.600 0.066 0.000 2.557 840 M HA 0.108 4.586 4.480 -0.004 0.000 0.259 840 M C 1.348 177.664 176.300 0.027 0.000 1.086 840 M CA 0.992 56.320 55.300 0.046 0.000 1.096 840 M CB 0.044 32.674 32.600 0.050 0.000 1.424 840 M HN 0.633 nan 8.290 nan 0.000 0.488 841 G N 0.775 109.594 108.800 0.032 0.000 2.131 841 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.223 841 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.223 841 G C -0.429 174.481 174.900 0.017 0.000 0.990 841 G CA -0.385 44.727 45.100 0.020 0.000 0.671 841 G HN 0.437 nan 8.290 nan 0.000 0.521 842 N N -0.302 118.414 118.700 0.028 0.000 2.492 842 N HA 0.615 5.353 4.740 -0.004 0.000 0.289 842 N C 0.057 175.591 175.510 0.039 0.000 1.133 842 N CA -0.650 52.416 53.050 0.026 0.000 0.961 842 N CB 1.197 39.698 38.487 0.023 0.000 1.186 842 N HN 0.213 nan 8.380 nan 0.000 0.493 843 R N 1.909 122.427 120.500 0.031 0.000 2.202 843 R HA 0.349 4.686 4.340 -0.004 0.000 0.334 843 R C -2.147 174.180 176.300 0.045 0.000 1.036 843 R CA -1.431 54.690 56.100 0.035 0.000 0.878 843 R CB 0.177 30.492 30.300 0.024 0.000 1.067 843 R HN 0.450 nan 8.270 nan 0.000 0.457 844 P HA 0.050 nan 4.420 nan 0.000 0.272 844 P C -0.385 176.945 177.300 0.050 0.000 1.223 844 P CA -0.227 62.914 63.100 0.068 0.000 0.784 844 P CB 0.667 32.419 31.700 0.087 0.000 0.923 845 M N 0.824 120.447 119.600 0.038 0.000 2.216 845 M HA -0.105 4.373 4.480 -0.004 0.000 0.328 845 M C 1.872 178.206 176.300 0.057 0.000 1.062 845 M CA 0.771 56.089 55.300 0.029 0.000 1.012 845 M CB -0.121 32.475 32.600 -0.007 0.000 1.622 845 M HN 0.532 nan 8.290 nan 0.000 0.448 846 E N 2.388 122.624 120.200 0.060 0.000 2.058 846 E HA -0.250 4.097 4.350 -0.004 0.000 0.194 846 E C 1.817 178.503 176.600 0.143 0.000 0.997 846 E CA 2.036 58.485 56.400 0.082 0.000 0.801 846 E CB -0.029 29.713 29.700 0.070 0.000 0.746 846 E HN 0.799 nan 8.360 nan 0.000 0.450 847 M N -1.149 118.545 119.600 0.156 0.000 2.539 847 M HA -0.060 4.418 4.480 -0.004 0.000 0.261 847 M C 1.413 177.964 176.300 0.419 0.000 1.069 847 M CA 1.376 56.847 55.300 0.285 0.000 1.081 847 M CB 0.006 32.759 32.600 0.254 0.000 1.412 847 M HN 0.037 nan 8.290 nan 0.000 0.482 848 M N 0.007 119.764 119.600 0.261 0.000 2.371 848 M HA 0.195 4.672 4.480 -0.004 0.000 0.246 848 M C -0.355 176.194 176.300 0.416 0.000 1.103 848 M CA 0.042 55.554 55.300 0.353 0.000 1.010 848 M CB 0.139 32.787 32.600 0.080 0.000 1.457 848 M HN 0.149 nan 8.290 nan 0.000 0.486 849 D N 1.676 122.227 120.400 0.252 0.000 2.373 849 D HA 0.136 4.773 4.640 -0.004 0.000 0.227 849 D C 1.065 177.242 176.300 -0.206 0.000 1.091 849 D CA -0.172 53.863 54.000 0.058 0.000 0.840 849 D CB 0.923 41.748 40.800 0.041 0.000 1.060 849 D HN 0.322 nan 8.370 nan 0.000 0.502 850 R N 2.657 122.888 120.500 -0.447 0.000 2.285 850 R HA -0.004 4.333 4.340 -0.004 0.000 0.213 850 R C 0.514 176.554 176.300 -0.433 0.000 1.068 850 R CA 0.704 56.237 56.100 -0.945 0.000 1.004 850 R CB 0.146 29.962 30.300 -0.806 0.000 0.873 850 R HN 0.213 nan 8.270 nan 0.000 0.467 851 E N 1.193 121.264 120.200 -0.215 0.000 2.385 851 E HA 0.011 4.358 4.350 -0.004 0.000 0.194 851 E C 0.965 177.526 176.600 -0.066 0.000 1.013 851 E CA 0.790 57.127 56.400 -0.106 0.000 0.866 851 E CB 0.408 30.075 29.700 -0.055 0.000 0.832 851 E HN 0.468 nan 8.360 nan 0.000 0.500 852 K N 0.072 120.435 120.400 -0.062 0.000 2.367 852 K HA 0.271 4.589 4.320 -0.004 0.000 0.198 852 K C 0.748 177.360 176.600 0.021 0.000 1.132 852 K CA 0.281 56.562 56.287 -0.010 0.000 0.941 852 K CB 0.651 33.156 32.500 0.008 0.000 1.052 852 K HN -0.086 nan 8.250 nan 0.000 0.507 853 A N 1.366 124.189 122.820 0.004 0.000 2.540 853 A HA -0.048 4.270 4.320 -0.004 0.000 0.239 853 A C -0.967 176.675 177.584 0.096 0.000 1.061 853 A CA 0.568 52.656 52.037 0.084 0.000 0.758 853 A CB -0.234 18.900 19.000 0.224 0.000 0.991 853 A HN 0.326 nan 8.150 nan 0.000 0.502 854 Y N 3.965 124.211 120.300 -0.090 0.000 2.712 854 Y HA 0.375 4.922 4.550 -0.004 0.000 0.328 854 Y C 0.797 176.502 175.900 -0.325 0.000 0.995 854 Y CA -1.149 56.855 58.100 -0.160 0.000 1.283 854 Y CB 0.256 38.651 38.460 -0.108 0.000 1.092 854 Y HN 0.659 nan 8.280 nan 0.000 0.519 855 I N 6.095 126.225 120.570 -0.734 0.000 2.185 855 I HA -0.269 3.899 4.170 -0.004 0.000 0.246 855 I C -0.754 174.785 176.117 -0.965 0.000 1.088 855 I CA 1.424 62.164 61.300 -0.932 0.000 1.347 855 I CB -1.035 36.469 38.000 -0.826 0.000 1.041 855 I HN 0.473 nan 8.210 nan 0.000 0.415 856 P HA -0.125 nan 4.420 nan 0.000 0.217 856 P C 1.290 178.333 177.300 -0.428 0.000 1.151 856 P CA 1.341 63.999 63.100 -0.737 0.000 0.828 856 P CB -0.025 31.274 31.700 -0.669 0.000 0.788 857 E N -0.372 119.645 120.200 -0.305 0.000 2.072 857 E HA -0.102 4.245 4.350 -0.004 0.000 0.191 857 E C 2.066 178.609 176.600 -0.095 0.000 0.985 857 E CA 0.821 57.186 56.400 -0.058 0.000 0.801 857 E CB -0.654 29.135 29.700 0.148 0.000 0.750 857 E HN 0.215 nan 8.360 nan 0.000 0.452 858 L N 1.033 122.169 121.223 -0.145 0.000 2.012 858 L HA -0.252 4.085 4.340 -0.004 0.000 0.210 858 L C 2.704 179.525 176.870 -0.081 0.000 1.073 858 L CA 1.090 55.896 54.840 -0.057 0.000 0.748 858 L CB -0.362 41.670 42.059 -0.045 0.000 0.891 858 L HN 0.145 nan 8.230 nan 0.000 0.431 859 Q N -0.142 119.463 119.800 -0.323 0.000 2.046 859 Q HA -0.137 4.201 4.340 -0.004 0.000 0.200 859 Q C 2.347 178.162 176.000 -0.308 0.000 0.975 859 Q CA 1.542 57.074 55.803 -0.452 0.000 0.836 859 Q CB -0.267 27.745 28.738 -1.210 0.000 0.896 859 Q HN 0.551 nan 8.270 nan 0.000 0.428 860 I N 0.509 120.914 120.570 -0.275 0.000 2.194 860 I HA -0.303 3.865 4.170 -0.004 0.000 0.246 860 I C 2.631 178.679 176.117 -0.114 0.000 1.093 860 I CA 1.242 62.477 61.300 -0.109 0.000 1.355 860 I CB -0.383 37.599 38.000 -0.030 0.000 1.046 860 I HN 0.132 nan 8.210 nan 0.000 0.413 861 S N 0.642 116.297 115.700 -0.076 0.000 2.348 861 S HA -0.244 4.224 4.470 -0.004 0.000 0.221 861 S C 2.080 176.651 174.600 -0.048 0.000 1.033 861 S CA 1.473 59.635 58.200 -0.063 0.000 1.010 861 S CB -0.460 62.808 63.200 0.114 0.000 0.891 861 S HN 0.446 nan 8.310 nan 0.000 0.442 862 F N 1.551 121.455 119.950 -0.075 0.000 2.102 862 F HA -0.009 4.515 4.527 -0.004 0.000 0.298 862 F C 2.197 177.962 175.800 -0.058 0.000 1.105 862 F CA 1.864 59.839 58.000 -0.041 0.000 1.239 862 F CB -0.424 38.539 39.000 -0.061 0.000 0.991 862 F HN 0.229 nan 8.300 nan 0.000 0.474 863 M N 0.043 119.615 119.600 -0.048 0.000 2.086 863 M HA -0.204 4.273 4.480 -0.004 0.000 0.261 863 M C 2.027 178.236 176.300 -0.152 0.000 1.067 863 M CA 2.086 57.337 55.300 -0.083 0.000 1.116 863 M CB -0.432 32.193 32.600 0.041 0.000 1.348 863 M HN 0.164 nan 8.290 nan 0.000 0.407 864 E N -0.973 119.092 120.200 -0.225 0.000 2.107 864 E HA -0.152 4.195 4.350 -0.004 0.000 0.191 864 E C 1.814 178.254 176.600 -0.267 0.000 0.982 864 E CA 0.851 57.087 56.400 -0.273 0.000 0.809 864 E CB -0.093 29.370 29.700 -0.396 0.000 0.756 864 E HN 0.599 nan 8.360 nan 0.000 0.459 865 H N -0.609 118.394 119.070 -0.111 0.000 2.520 865 H HA 0.184 4.737 4.556 -0.004 0.000 0.279 865 H C 1.784 176.969 175.328 -0.238 0.000 0.990 865 H CA 0.648 56.607 56.048 -0.149 0.000 1.288 865 H CB 0.571 30.265 29.762 -0.114 0.000 1.446 865 H HN 0.164 nan 8.280 nan 0.000 0.538 866 I N -0.698 119.712 120.570 -0.266 0.000 3.534 866 I HA 0.123 4.290 4.170 -0.004 0.000 0.251 866 I C 2.444 178.351 176.117 -0.350 0.000 1.136 866 I CA 0.663 61.732 61.300 -0.386 0.000 1.475 866 I CB -0.121 37.449 38.000 -0.717 0.000 1.526 866 I HN 0.036 nan 8.210 nan 0.000 0.454 867 A N 1.073 123.602 122.820 -0.485 0.000 1.855 867 A HA -0.162 4.155 4.320 -0.004 0.000 0.215 867 A C 2.333 179.977 177.584 0.100 0.000 1.191 867 A CA 1.624 53.572 52.037 -0.150 0.000 0.613 867 A CB -0.672 18.320 19.000 -0.013 0.000 0.829 867 A HN 0.297 nan 8.150 nan 0.000 0.442 868 M N -0.565 119.086 119.600 0.085 0.000 2.080 868 M HA -0.115 4.363 4.480 -0.004 0.000 0.260 868 M C -0.596 175.899 176.300 0.325 0.000 1.068 868 M CA 2.030 57.473 55.300 0.239 0.000 1.109 868 M CB -1.284 31.411 32.600 0.159 0.000 1.342 868 M HN 0.191 nan 8.290 nan 0.000 0.405 869 P HA -0.127 nan 4.420 nan 0.000 0.218 869 P C 1.310 178.782 177.300 0.287 0.000 1.148 869 P CA 1.344 64.605 63.100 0.269 0.000 0.822 869 P CB -0.178 31.646 31.700 0.207 0.000 0.784 870 I N -2.453 118.203 120.570 0.142 0.000 2.202 870 I HA -0.258 3.910 4.170 -0.004 0.000 0.242 870 I C 2.077 178.097 176.117 -0.162 0.000 1.091 870 I CA 1.487 62.761 61.300 -0.043 0.000 1.368 870 I CB -0.641 37.124 38.000 -0.391 0.000 1.058 870 I HN -0.083 nan 8.210 nan 0.000 0.410 871 Y N 0.505 120.896 120.300 0.152 0.000 2.352 871 Y HA -0.214 4.334 4.550 -0.004 0.000 0.292 871 Y C 2.432 178.432 175.900 0.165 0.000 1.136 871 Y CA 1.009 59.212 58.100 0.172 0.000 1.227 871 Y CB -0.479 38.088 38.460 0.178 0.000 0.991 871 Y HN 0.027 nan 8.280 nan 0.000 0.545 872 K N 1.061 121.591 120.400 0.218 0.000 2.025 872 K HA -0.114 4.203 4.320 -0.004 0.000 0.207 872 K C 1.778 178.344 176.600 -0.057 0.000 1.049 872 K CA 1.422 57.633 56.287 -0.126 0.000 0.933 872 K CB -0.829 31.579 32.500 -0.152 0.000 0.714 872 K HN 0.318 nan 8.250 nan 0.000 0.438 873 L N 0.229 121.456 121.223 0.006 0.000 2.042 873 L HA -0.195 4.143 4.340 -0.004 0.000 0.210 873 L C 2.357 179.228 176.870 0.001 0.000 1.076 873 L CA 0.918 55.738 54.840 -0.033 0.000 0.749 873 L CB -0.575 41.455 42.059 -0.048 0.000 0.893 873 L HN 0.186 nan 8.230 nan 0.000 0.432 874 L N -0.199 121.057 121.223 0.055 0.000 2.046 874 L HA -0.265 4.072 4.340 -0.004 0.000 0.208 874 L C 2.643 179.616 176.870 0.172 0.000 1.077 874 L CA 1.809 56.736 54.840 0.144 0.000 0.747 874 L CB -0.657 41.490 42.059 0.147 0.000 0.896 874 L HN 0.316 nan 8.230 nan 0.000 0.432 875 Q N -1.003 118.860 119.800 0.106 0.000 2.084 875 Q HA -0.235 4.102 4.340 -0.004 0.000 0.202 875 Q C 1.685 177.693 176.000 0.014 0.000 0.978 875 Q CA 1.904 57.750 55.803 0.071 0.000 0.844 875 Q CB -0.073 28.678 28.738 0.022 0.000 0.898 875 Q HN 0.515 nan 8.270 nan 0.000 0.426 876 D N 0.464 120.841 120.400 -0.038 0.000 2.149 876 D HA -0.160 4.478 4.640 -0.004 0.000 0.198 876 D C 1.861 178.101 176.300 -0.101 0.000 0.990 876 D CA 1.062 55.020 54.000 -0.069 0.000 0.839 876 D CB -0.068 40.679 40.800 -0.088 0.000 0.948 876 D HN 0.323 nan 8.370 nan 0.000 0.460 877 L N -1.494 119.646 121.223 -0.139 0.000 2.209 877 L HA 0.047 4.385 4.340 -0.004 0.000 0.207 877 L C 0.129 176.611 176.870 -0.646 0.000 1.094 877 L CA 0.487 55.097 54.840 -0.383 0.000 0.790 877 L CB 0.168 41.954 42.059 -0.454 0.000 0.932 877 L HN -0.123 nan 8.230 nan 0.000 0.447 878 F N -1.356 118.541 119.950 -0.089 0.000 2.771 878 F HA 0.328 4.852 4.527 -0.004 0.000 0.365 878 F C -1.849 173.934 175.800 -0.028 0.000 1.169 878 F CA -1.830 56.118 58.000 -0.086 0.000 1.093 878 F CB 0.825 39.731 39.000 -0.156 0.000 1.363 878 F HN -0.286 nan 8.300 nan 0.000 0.496 879 P HA -0.211 nan 4.420 nan 0.000 0.217 879 P C 1.214 178.583 177.300 0.115 0.000 1.151 879 P CA 1.730 64.889 63.100 0.098 0.000 0.849 879 P CB 0.225 31.969 31.700 0.074 0.000 0.787 880 K N -0.747 119.739 120.400 0.143 0.000 2.280 880 K HA -0.040 4.277 4.320 -0.004 0.000 0.202 880 K C 1.914 178.601 176.600 0.145 0.000 1.047 880 K CA 1.194 57.567 56.287 0.143 0.000 0.942 880 K CB -0.433 32.152 32.500 0.141 0.000 0.739 880 K HN 0.103 nan 8.250 nan 0.000 0.457 881 A N 1.118 124.002 122.820 0.106 0.000 2.206 881 A HA 0.121 4.438 4.320 -0.004 0.000 0.211 881 A C 2.222 179.815 177.584 0.014 0.000 1.158 881 A CA 0.977 53.012 52.037 -0.004 0.000 0.761 881 A CB -0.362 18.662 19.000 0.040 0.000 0.801 881 A HN 0.271 nan 8.150 nan 0.000 0.473 882 A N 1.591 124.453 122.820 0.071 0.000 1.940 882 A HA -0.312 4.006 4.320 -0.004 0.000 0.221 882 A C 1.928 179.569 177.584 0.095 0.000 1.190 882 A CA 2.044 54.139 52.037 0.098 0.000 0.647 882 A CB -0.734 18.318 19.000 0.088 0.000 0.821 882 A HN 0.822 nan 8.150 nan 0.000 0.457 883 E N -0.036 120.186 120.200 0.038 0.000 2.204 883 E HA -0.144 4.203 4.350 -0.004 0.000 0.195 883 E C 1.841 178.407 176.600 -0.057 0.000 0.990 883 E CA 1.179 57.588 56.400 0.015 0.000 0.821 883 E CB -0.526 29.199 29.700 0.042 0.000 0.750 883 E HN 0.645 nan 8.360 nan 0.000 0.477 884 L N 0.007 121.144 121.223 -0.144 0.000 2.027 884 L HA -0.170 4.167 4.340 -0.004 0.000 0.206 884 L C 2.725 179.505 176.870 -0.149 0.000 1.074 884 L CA 1.599 56.302 54.840 -0.229 0.000 0.745 884 L CB -0.698 41.212 42.059 -0.248 0.000 0.898 884 L HN 0.143 nan 8.230 nan 0.000 0.433 885 Y N 1.123 121.389 120.300 -0.057 0.000 2.181 885 Y HA -0.240 4.308 4.550 -0.004 0.000 0.288 885 Y C 2.596 178.495 175.900 -0.002 0.000 1.146 885 Y CA 1.560 59.677 58.100 0.028 0.000 1.164 885 Y CB -0.083 38.428 38.460 0.084 0.000 0.982 885 Y HN 0.141 nan 8.280 nan 0.000 0.515 886 E N 0.392 120.564 120.200 -0.047 0.000 2.153 886 E HA -0.189 4.159 4.350 -0.004 0.000 0.194 886 E C 2.260 178.766 176.600 -0.157 0.000 0.988 886 E CA 1.227 57.554 56.400 -0.121 0.000 0.811 886 E CB -0.282 29.434 29.700 0.027 0.000 0.746 886 E HN 0.576 nan 8.360 nan 0.000 0.466 887 R N 0.276 120.695 120.500 -0.136 0.000 2.073 887 R HA -0.036 4.301 4.340 -0.004 0.000 0.229 887 R C 2.515 178.731 176.300 -0.141 0.000 1.120 887 R CA 0.875 56.908 56.100 -0.111 0.000 0.967 887 R CB -0.234 30.003 30.300 -0.105 0.000 0.862 887 R HN -0.006 nan 8.270 nan 0.000 0.436 888 V N 0.965 120.739 119.914 -0.233 0.000 2.343 888 V HA -0.232 3.885 4.120 -0.004 0.000 0.247 888 V C 2.382 178.385 176.094 -0.152 0.000 1.051 888 V CA 1.995 64.181 62.300 -0.191 0.000 1.036 888 V CB -0.647 31.050 31.823 -0.210 0.000 0.654 888 V HN 0.402 nan 8.190 nan 0.000 0.451 889 A N -0.456 122.178 122.820 -0.310 0.000 1.898 889 A HA -0.212 4.106 4.320 -0.004 0.000 0.216 889 A C 2.571 180.099 177.584 -0.093 0.000 1.181 889 A CA 2.088 53.965 52.037 -0.266 0.000 0.620 889 A CB -0.786 17.943 19.000 -0.451 0.000 0.819 889 A HN 0.502 nan 8.150 nan 0.000 0.442 890 S N 0.184 115.838 115.700 -0.077 0.000 2.382 890 S HA -0.193 4.275 4.470 -0.004 0.000 0.228 890 S C 1.903 176.551 174.600 0.080 0.000 1.027 890 S CA 1.645 59.845 58.200 -0.000 0.000 0.991 890 S CB -0.601 62.598 63.200 -0.000 0.000 0.823 890 S HN 0.610 nan 8.310 nan 0.000 0.469 891 N N 1.668 120.432 118.700 0.105 0.000 2.120 891 N HA -0.064 4.673 4.740 -0.004 0.000 0.188 891 N C 1.923 177.655 175.510 0.370 0.000 1.024 891 N CA 0.949 54.143 53.050 0.240 0.000 0.852 891 N CB -0.673 37.936 38.487 0.204 0.000 1.003 891 N HN 0.427 nan 8.380 nan 0.000 0.424 892 R N 1.450 122.118 120.500 0.281 0.000 2.091 892 R HA -0.115 4.222 4.340 -0.004 0.000 0.238 892 R C 1.151 177.600 176.300 0.248 0.000 1.136 892 R CA 1.253 57.532 56.100 0.299 0.000 0.959 892 R CB -0.014 30.358 30.300 0.122 0.000 0.856 892 R HN 0.144 nan 8.270 nan 0.000 0.437 893 E N -0.215 120.067 120.200 0.137 0.000 2.106 893 E HA -0.174 4.173 4.350 -0.004 0.000 0.192 893 E C 1.927 178.542 176.600 0.026 0.000 0.984 893 E CA 0.805 57.245 56.400 0.066 0.000 0.806 893 E CB -0.643 29.066 29.700 0.015 0.000 0.750 893 E HN 0.471 nan 8.360 nan 0.000 0.458 894 H N -0.926 118.083 119.070 -0.103 0.000 2.387 894 H HA -0.147 4.407 4.556 -0.004 0.000 0.299 894 H C 1.740 176.815 175.328 -0.423 0.000 1.099 894 H CA 1.415 57.232 56.048 -0.385 0.000 1.315 894 H CB -0.250 29.148 29.762 -0.607 0.000 1.380 894 H HN 0.250 nan 8.280 nan 0.000 0.513 895 W N 0.731 122.109 121.300 0.130 0.000 2.358 895 W HA -0.204 4.454 4.660 -0.004 0.000 0.303 895 W C 2.973 179.525 176.519 0.055 0.000 1.208 895 W CA 2.162 59.606 57.345 0.164 0.000 1.274 895 W CB -0.456 29.115 29.460 0.186 0.000 1.138 895 W HN 0.295 nan 8.180 nan 0.000 0.515 896 T N -1.167 113.533 114.554 0.243 0.000 2.746 896 T HA -0.253 4.094 4.350 -0.004 0.000 0.267 896 T C 1.706 176.462 174.700 0.093 0.000 1.039 896 T CA 1.611 63.798 62.100 0.145 0.000 1.142 896 T CB -0.373 68.553 68.868 0.097 0.000 0.866 896 T HN -0.006 nan 8.240 nan 0.000 0.444 897 K N 1.463 121.855 120.400 -0.014 0.000 2.148 897 K HA 0.027 4.345 4.320 -0.004 0.000 0.204 897 K C 2.047 178.668 176.600 0.035 0.000 1.050 897 K CA 1.416 57.664 56.287 -0.064 0.000 0.942 897 K CB -0.451 31.872 32.500 -0.295 0.000 0.724 897 K HN 0.506 nan 8.250 nan 0.000 0.446 898 V N -1.646 118.242 119.914 -0.044 0.000 3.596 898 V HA 0.185 4.302 4.120 -0.004 0.000 0.289 898 V C 1.671 177.787 176.094 0.037 0.000 1.336 898 V CA 0.742 62.995 62.300 -0.078 0.000 1.137 898 V CB -0.029 31.707 31.823 -0.145 0.000 0.966 898 V HN 0.283 nan 8.190 nan 0.000 0.428 899 S N 2.433 118.241 115.700 0.181 0.000 2.399 899 S HA -0.269 4.199 4.470 -0.004 0.000 0.231 899 S C 1.998 176.761 174.600 0.272 0.000 1.022 899 S CA 2.141 60.486 58.200 0.242 0.000 0.983 899 S CB -0.630 62.696 63.200 0.209 0.000 0.803 899 S HN 1.032 nan 8.310 nan 0.000 0.480 900 H N -0.154 119.039 119.070 0.206 0.000 2.491 900 H HA 0.211 4.764 4.556 -0.004 0.000 0.290 900 H C 1.807 177.243 175.328 0.179 0.000 1.050 900 H CA 1.322 57.474 56.048 0.173 0.000 1.309 900 H CB -0.349 29.467 29.762 0.090 0.000 1.392 900 H HN 0.348 nan 8.280 nan 0.000 0.554 901 K N -0.028 120.127 120.400 -0.409 0.000 2.442 901 K HA -0.025 4.293 4.320 -0.004 0.000 0.198 901 K C 0.368 176.899 176.600 -0.114 0.000 1.042 901 K CA 0.795 56.912 56.287 -0.282 0.000 0.958 901 K CB -0.031 32.239 32.500 -0.383 0.000 0.766 901 K HN 0.340 nan 8.250 nan 0.000 0.474 902 F N 0.296 120.243 119.950 -0.005 0.000 2.773 902 F HA 0.033 4.558 4.527 -0.004 0.000 0.304 902 F C 0.394 176.283 175.800 0.149 0.000 1.129 902 F CA 0.177 58.215 58.000 0.065 0.000 1.378 902 F CB 0.583 39.599 39.000 0.027 0.000 1.095 902 F HN -0.267 nan 8.300 nan 0.000 0.565 903 T N 1.681 116.384 114.554 0.248 0.000 2.770 903 T HA 0.401 4.749 4.350 -0.004 0.000 0.283 903 T C 0.150 174.899 174.700 0.080 0.000 0.988 903 T CA -0.432 61.770 62.100 0.170 0.000 0.957 903 T CB 0.928 69.897 68.868 0.169 0.000 0.930 903 T HN -0.113 nan 8.240 nan 0.000 0.443 904 I N 4.736 125.325 120.570 0.033 0.000 2.471 904 I HA 0.133 4.301 4.170 -0.004 0.000 0.294 904 I C 1.003 177.131 176.117 0.017 0.000 1.123 904 I CA 0.155 61.438 61.300 -0.029 0.000 1.336 904 I CB -0.057 37.867 38.000 -0.126 0.000 1.430 904 I HN 0.302 nan 8.210 nan 0.000 0.533 905 R N 4.574 125.090 120.500 0.026 0.000 2.457 905 R HA 0.676 5.013 4.340 -0.004 0.000 0.284 905 R C 0.695 177.006 176.300 0.018 0.000 1.024 905 R CA -0.060 56.062 56.100 0.037 0.000 1.025 905 R CB 1.433 31.767 30.300 0.057 0.000 1.063 905 R HN 0.831 nan 8.270 nan 0.000 0.493 906 G N 1.396 110.210 108.800 0.024 0.000 2.642 906 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.231 906 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.231 906 G C -0.717 174.194 174.900 0.018 0.000 1.338 906 G CA -0.791 44.319 45.100 0.017 0.000 0.883 906 G HN 0.419 nan 8.290 nan 0.000 0.570 907 L N 1.539 122.769 121.223 0.012 0.000 2.360 907 L HA 0.488 4.826 4.340 -0.004 0.000 0.271 907 L C -1.444 175.408 176.870 -0.029 0.000 1.057 907 L CA -1.842 53.009 54.840 0.019 0.000 0.803 907 L CB 1.493 43.569 42.059 0.029 0.000 1.207 907 L HN 0.463 nan 8.230 nan 0.000 0.445 908 P HA -0.006 nan 4.420 nan 0.000 0.270 908 P C 0.559 177.824 177.300 -0.059 0.000 1.216 908 P CA 0.062 63.092 63.100 -0.118 0.000 0.788 908 P CB 0.487 32.109 31.700 -0.131 0.000 0.883 909 S N 0.700 116.360 115.700 -0.068 0.000 2.389 909 S HA -0.206 4.262 4.470 -0.004 0.000 0.231 909 S C 1.329 175.919 174.600 -0.017 0.000 1.052 909 S CA 1.923 60.099 58.200 -0.040 0.000 1.053 909 S CB -0.888 62.286 63.200 -0.042 0.000 0.886 909 S HN 0.712 nan 8.310 nan 0.000 0.456 910 N N 0.792 119.487 118.700 -0.007 0.000 2.370 910 N HA 0.045 4.783 4.740 -0.004 0.000 0.198 910 N C -0.189 175.333 175.510 0.021 0.000 1.156 910 N CA 0.353 53.409 53.050 0.010 0.000 0.839 910 N CB -1.299 37.200 38.487 0.020 0.000 0.989 910 N HN 0.507 nan 8.380 nan 0.000 0.468 911 N N -1.458 117.254 118.700 0.020 0.000 2.681 911 N HA -0.223 4.514 4.740 -0.004 0.000 0.250 911 N C -1.163 174.376 175.510 0.049 0.000 1.133 911 N CA 0.861 53.929 53.050 0.030 0.000 0.732 911 N CB -1.021 37.478 38.487 0.021 0.000 1.107 911 N HN 0.349 nan 8.380 nan 0.000 0.559 912 S N -0.269 115.475 115.700 0.074 0.000 2.513 912 S HA 0.571 5.039 4.470 -0.004 0.000 0.299 912 S C 0.369 175.082 174.600 0.188 0.000 1.087 912 S CA -0.796 57.464 58.200 0.099 0.000 1.012 912 S CB 1.273 64.525 63.200 0.087 0.000 1.044 912 S HN 0.258 nan 8.310 nan 0.000 0.485 913 L N 3.222 124.541 121.223 0.159 0.000 2.685 913 L HA 0.189 4.526 4.340 -0.004 0.000 0.233 913 L C 1.161 178.016 176.870 -0.026 0.000 1.173 913 L CA -0.006 54.934 54.840 0.166 0.000 0.961 913 L CB -0.312 41.778 42.059 0.051 0.000 1.217 913 L HN 0.720 nan 8.230 nan 0.000 0.478 914 D N 0.521 120.956 120.400 0.059 0.000 2.178 914 D HA -0.231 4.407 4.640 -0.004 0.000 0.202 914 D C 1.211 177.493 176.300 -0.030 0.000 0.974 914 D CA 0.256 54.253 54.000 -0.005 0.000 0.841 914 D CB -0.493 40.325 40.800 0.030 0.000 0.953 914 D HN 0.276 nan 8.370 nan 0.000 0.478 915 F N 0.000 119.952 119.950 0.003 0.000 2.286 915 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 915 F CA 0.000 58.002 58.000 0.004 0.000 1.383 915 F CB 0.000 39.002 39.000 0.003 0.000 1.145 915 F HN 0.000 nan 8.300 nan 0.000 0.574