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_D DATA FIRST_RESID 590 DATA SEQUENCE IQPVAAIDSN FASFTYTPRS LPEDDTSMAI LSMLQDMNFI NNYKIDCPTL DATA SEQUENCE ARFCLMVKKG YRDPPYHNWM HAFSVSHFCY LLYKNLELTN YLEDIEIFAL DATA SEQUENCE FISCMCHDLD HRGTNNSFQV ASKSVLAALY SSEGSVMERH HFAQAIAILN DATA SEQUENCE THGCNIFDHF SRKDYQRMLD LMRDIILATD LAHHLRIFKD LQKMAEVGYD DATA SEQUENCE RNNKQHHRLL LCLLMTSCDL SDQTKGWKTT RKIAELIYKE FFSQGDLEKA DATA SEQUENCE MGNRPMEMMD REKAYIPELQ ISFMEHIAMP IYKLLQDLFP KAAELYERVA DATA SEQUENCE SNREHWTKVS HKFTIRGLPS NNSLDFL 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 590 I HA 0.000 nan 4.170 nan 0.000 0.288 590 I C 0.000 176.090 176.117 -0.046 0.000 1.063 590 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 590 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 591 Q N 6.508 126.271 119.800 -0.063 0.000 2.332 591 Q HA 0.297 4.638 4.340 0.002 0.000 0.263 591 Q C -2.163 173.773 176.000 -0.106 0.000 0.979 591 Q CA -1.527 54.226 55.803 -0.083 0.000 0.885 591 Q CB 0.779 29.454 28.738 -0.105 0.000 1.218 591 Q HN 0.239 nan 8.270 nan 0.000 0.405 592 P HA -0.097 nan 4.420 nan 0.000 0.268 592 P C 0.635 177.841 177.300 -0.157 0.000 1.205 592 P CA 0.085 63.124 63.100 -0.101 0.000 0.771 592 P CB 0.815 32.476 31.700 -0.066 0.000 0.858 593 V N 2.960 122.769 119.914 -0.176 0.000 2.380 593 V HA -0.322 3.799 4.120 0.002 0.000 0.251 593 V C 2.217 178.197 176.094 -0.190 0.000 1.063 593 V CA 2.889 65.023 62.300 -0.277 0.000 1.055 593 V CB -1.291 30.468 31.823 -0.107 0.000 0.657 593 V HN 0.694 nan 8.190 nan 0.000 0.455 594 A N -0.516 122.258 122.820 -0.077 0.000 2.015 594 A HA 0.035 4.356 4.320 0.002 0.000 0.219 594 A C 2.413 179.963 177.584 -0.057 0.000 1.163 594 A CA 1.799 53.813 52.037 -0.039 0.000 0.646 594 A CB -0.820 18.172 19.000 -0.014 0.000 0.806 594 A HN 0.877 nan 8.150 nan 0.000 0.448 595 A N 0.033 122.802 122.820 -0.085 0.000 1.972 595 A HA -0.077 4.244 4.320 0.002 0.000 0.219 595 A C 2.047 179.581 177.584 -0.084 0.000 1.169 595 A CA 1.546 53.538 52.037 -0.075 0.000 0.635 595 A CB -0.520 18.434 19.000 -0.077 0.000 0.810 595 A HN 0.533 nan 8.150 nan 0.000 0.446 596 I N -1.519 118.954 120.570 -0.161 0.000 2.235 596 I HA 0.005 4.176 4.170 0.002 0.000 0.241 596 I C 0.443 176.552 176.117 -0.014 0.000 1.085 596 I CA 0.903 62.116 61.300 -0.145 0.000 1.378 596 I CB 0.115 37.865 38.000 -0.417 0.000 1.076 596 I HN 0.234 nan 8.210 nan 0.000 0.415 597 D N -0.879 119.513 120.400 -0.013 0.000 2.836 597 D HA 0.082 4.723 4.640 0.002 0.000 0.215 597 D C 0.331 176.670 176.300 0.065 0.000 1.255 597 D CA 0.048 54.101 54.000 0.088 0.000 0.822 597 D CB 1.742 42.660 40.800 0.196 0.000 1.656 597 D HN 0.008 nan 8.370 nan 0.000 0.511 598 S N 2.110 117.854 115.700 0.072 0.000 2.474 598 S HA -0.063 4.408 4.470 0.002 0.000 0.235 598 S C 1.057 175.699 174.600 0.071 0.000 0.997 598 S CA 0.502 58.737 58.200 0.058 0.000 0.949 598 S CB 0.146 63.376 63.200 0.050 0.000 0.766 598 S HN 0.444 nan 8.310 nan 0.000 0.517 599 N N -0.160 118.598 118.700 0.096 0.000 2.203 599 N HA 0.274 5.015 4.740 0.002 0.000 0.207 599 N C 0.521 176.023 175.510 -0.013 0.000 1.130 599 N CA -0.211 52.904 53.050 0.107 0.000 0.861 599 N CB -0.121 38.502 38.487 0.226 0.000 1.005 599 N HN 0.396 nan 8.380 nan 0.000 0.507 600 F N 1.917 121.661 119.950 -0.343 0.000 2.192 600 F HA -0.149 4.379 4.527 0.002 0.000 0.301 600 F C 1.841 177.587 175.800 -0.090 0.000 1.079 600 F CA 1.320 58.955 58.000 -0.609 0.000 1.303 600 F CB 0.179 38.967 39.000 -0.355 0.000 1.024 600 F HN 0.046 nan 8.300 nan 0.000 0.494 601 A N -1.002 121.873 122.820 0.092 0.000 2.337 601 A HA 0.260 4.581 4.320 0.002 0.000 0.227 601 A C 0.893 178.344 177.584 -0.222 0.000 1.259 601 A CA 0.434 52.444 52.037 -0.045 0.000 0.870 601 A CB -0.643 18.337 19.000 -0.034 0.000 0.927 601 A HN 0.216 nan 8.150 nan 0.000 0.497 602 S N -1.337 114.304 115.700 -0.097 0.000 2.541 602 S HA 0.505 4.976 4.470 0.002 0.000 0.283 602 S C 0.500 175.114 174.600 0.023 0.000 1.196 602 S CA -0.548 57.594 58.200 -0.097 0.000 1.062 602 S CB 0.116 63.337 63.200 0.035 0.000 1.009 602 S HN 0.235 nan 8.310 nan 0.000 0.502 603 F N 2.524 122.491 119.950 0.029 0.000 2.373 603 F HA -0.039 4.488 4.527 0.001 0.000 0.300 603 F C 2.816 178.691 175.800 0.125 0.000 1.080 603 F CA 1.497 59.544 58.000 0.078 0.000 1.417 603 F CB -1.188 37.840 39.000 0.046 0.000 1.070 603 F HN 0.803 nan 8.300 nan 0.000 0.546 604 T N -3.267 111.463 114.554 0.293 0.000 3.055 604 T HA -0.170 4.181 4.350 0.002 0.000 0.265 604 T C 0.825 175.641 174.700 0.193 0.000 1.111 604 T CA 0.098 62.322 62.100 0.206 0.000 1.118 604 T CB -0.930 68.029 68.868 0.152 0.000 0.909 604 T HN 0.139 nan 8.240 nan 0.000 0.501 605 Y N 4.017 124.385 120.300 0.113 0.000 2.610 605 Y HA 0.299 4.850 4.550 0.002 0.000 0.332 605 Y C 0.450 176.370 175.900 0.033 0.000 1.201 605 Y CA -0.295 57.843 58.100 0.063 0.000 1.465 605 Y CB 0.484 38.970 38.460 0.045 0.000 1.283 605 Y HN 0.230 nan 8.280 nan 0.000 0.563 606 T N 6.795 120.914 114.554 -0.724 0.000 2.781 606 T HA 0.267 4.618 4.350 0.002 0.000 0.305 606 T C -1.958 172.308 174.700 -0.722 0.000 1.001 606 T CA -1.992 59.802 62.100 -0.511 0.000 0.950 606 T CB 1.331 70.015 68.868 -0.307 0.000 0.955 606 T HN 0.533 nan 8.240 nan 0.000 0.471 607 P HA -0.064 nan 4.420 nan 0.000 0.223 607 P C 1.128 178.431 177.300 0.006 0.000 1.151 607 P CA 0.568 63.530 63.100 -0.230 0.000 0.787 607 P CB 0.241 31.703 31.700 -0.397 0.000 0.788 608 R N -0.323 120.132 120.500 -0.074 0.000 2.285 608 R HA 0.056 4.397 4.340 0.002 0.000 0.213 608 R C 2.334 178.603 176.300 -0.052 0.000 1.068 608 R CA 0.662 56.742 56.100 -0.033 0.000 1.004 608 R CB -0.517 29.741 30.300 -0.069 0.000 0.873 608 R HN 0.164 nan 8.270 nan 0.000 0.467 609 S N 0.816 116.450 115.700 -0.109 0.000 2.423 609 S HA -0.057 4.414 4.470 0.002 0.000 0.231 609 S C 0.624 175.222 174.600 -0.003 0.000 1.014 609 S CA 0.314 58.460 58.200 -0.090 0.000 0.965 609 S CB -0.035 63.058 63.200 -0.177 0.000 0.785 609 S HN 0.130 nan 8.310 nan 0.000 0.495 610 L N 3.158 124.421 121.223 0.067 0.000 2.410 610 L HA 0.301 4.642 4.340 0.002 0.000 0.273 610 L C -2.549 174.335 176.870 0.022 0.000 1.144 610 L CA -2.053 52.859 54.840 0.121 0.000 0.863 610 L CB -0.054 42.171 42.059 0.276 0.000 1.140 610 L HN -0.111 nan 8.230 nan 0.000 0.463 611 P HA -0.039 nan 4.420 nan 0.000 0.266 611 P C 0.257 177.522 177.300 -0.058 0.000 1.193 611 P CA 0.186 63.275 63.100 -0.019 0.000 0.770 611 P CB 0.506 32.201 31.700 -0.007 0.000 0.836 612 E N 1.465 121.638 120.200 -0.044 0.000 2.160 612 E HA -0.253 4.098 4.350 0.002 0.000 0.195 612 E C 0.900 177.480 176.600 -0.033 0.000 0.991 612 E CA 1.316 57.696 56.400 -0.033 0.000 0.810 612 E CB -0.112 29.600 29.700 0.021 0.000 0.742 612 E HN 0.404 nan 8.360 nan 0.000 0.466 613 D N 0.297 120.676 120.400 -0.034 0.000 2.309 613 D HA -0.114 4.527 4.640 0.002 0.000 0.212 613 D C 0.629 176.904 176.300 -0.042 0.000 0.968 613 D CA 0.870 54.849 54.000 -0.035 0.000 0.882 613 D CB -0.024 40.761 40.800 -0.025 0.000 0.918 613 D HN 0.230 nan 8.370 nan 0.000 0.503 614 D N -1.773 118.595 120.400 -0.055 0.000 2.369 614 D HA -0.007 4.634 4.640 0.002 0.000 0.211 614 D C 1.950 178.202 176.300 -0.079 0.000 1.077 614 D CA 0.408 54.381 54.000 -0.046 0.000 0.842 614 D CB 0.074 40.862 40.800 -0.020 0.000 0.947 614 D HN 0.221 nan 8.370 nan 0.000 0.509 615 T N -2.158 112.290 114.554 -0.177 0.000 2.812 615 T HA -0.087 4.264 4.350 0.002 0.000 0.264 615 T C 2.078 176.787 174.700 0.014 0.000 1.042 615 T CA 1.044 62.884 62.100 -0.433 0.000 1.140 615 T CB -0.359 68.107 68.868 -0.669 0.000 0.870 615 T HN -0.126 nan 8.240 nan 0.000 0.445 616 S N 1.091 116.844 115.700 0.088 0.000 2.383 616 S HA 0.022 4.494 4.470 0.002 0.000 0.229 616 S C 2.065 176.753 174.600 0.147 0.000 1.030 616 S CA 1.161 59.445 58.200 0.138 0.000 1.002 616 S CB -0.398 62.808 63.200 0.010 0.000 0.829 616 S HN 0.312 nan 8.310 nan 0.000 0.467 617 M N 0.873 120.523 119.600 0.083 0.000 2.288 617 M HA 0.115 4.596 4.480 0.002 0.000 0.266 617 M C 2.413 178.766 176.300 0.088 0.000 1.072 617 M CA 0.930 56.266 55.300 0.059 0.000 1.132 617 M CB -1.394 31.212 32.600 0.010 0.000 1.386 617 M HN 0.365 nan 8.290 nan 0.000 0.432 618 A N 0.621 123.533 122.820 0.153 0.000 1.933 618 A HA -0.136 4.185 4.320 0.002 0.000 0.218 618 A C 2.043 179.833 177.584 0.343 0.000 1.175 618 A CA 1.100 53.281 52.037 0.239 0.000 0.628 618 A CB -0.591 18.729 19.000 0.533 0.000 0.814 618 A HN 0.352 nan 8.150 nan 0.000 0.444 619 I N 0.138 120.989 120.570 0.469 0.000 2.142 619 I HA -0.249 3.922 4.170 0.002 0.000 0.240 619 I C 2.548 178.862 176.117 0.329 0.000 1.078 619 I CA 1.334 62.954 61.300 0.533 0.000 1.343 619 I CB -1.426 36.937 38.000 0.604 0.000 1.046 619 I HN 0.319 nan 8.210 nan 0.000 0.405 620 L N 0.375 121.739 121.223 0.235 0.000 2.021 620 L HA -0.286 4.056 4.340 0.002 0.000 0.215 620 L C 2.664 179.549 176.870 0.026 0.000 1.074 620 L CA 1.775 56.691 54.840 0.126 0.000 0.760 620 L CB -0.870 41.247 42.059 0.097 0.000 0.889 620 L HN 0.228 nan 8.230 nan 0.000 0.433 621 S N -0.422 115.267 115.700 -0.019 0.000 2.368 621 S HA -0.177 4.294 4.470 0.002 0.000 0.225 621 S C 1.962 176.442 174.600 -0.199 0.000 1.030 621 S CA 1.528 59.656 58.200 -0.121 0.000 0.999 621 S CB -0.281 62.800 63.200 -0.198 0.000 0.844 621 S HN 0.331 nan 8.310 nan 0.000 0.459 622 M N 0.781 120.246 119.600 -0.225 0.000 2.117 622 M HA -0.034 4.447 4.480 0.002 0.000 0.262 622 M C 2.019 178.074 176.300 -0.408 0.000 1.065 622 M CA 1.339 56.338 55.300 -0.502 0.000 1.114 622 M CB -0.622 31.682 32.600 -0.494 0.000 1.361 622 M HN 0.242 nan 8.290 nan 0.000 0.408 623 L N -0.384 120.678 121.223 -0.267 0.000 2.191 623 L HA -0.219 4.122 4.340 0.002 0.000 0.212 623 L C 2.567 179.327 176.870 -0.183 0.000 1.103 623 L CA 0.996 55.716 54.840 -0.201 0.000 0.769 623 L CB -0.428 41.659 42.059 0.046 0.000 0.908 623 L HN 0.321 nan 8.230 nan 0.000 0.438 624 Q N 0.077 119.793 119.800 -0.140 0.000 2.123 624 Q HA -0.189 4.152 4.340 0.002 0.000 0.196 624 Q C 1.703 177.610 176.000 -0.156 0.000 0.958 624 Q CA 1.549 57.282 55.803 -0.116 0.000 0.841 624 Q CB -0.022 28.674 28.738 -0.071 0.000 0.915 624 Q HN 0.340 nan 8.270 nan 0.000 0.455 625 D N -0.898 119.407 120.400 -0.159 0.000 2.182 625 D HA -0.157 4.484 4.640 0.002 0.000 0.201 625 D C 1.465 177.676 176.300 -0.147 0.000 0.986 625 D CA 1.281 55.225 54.000 -0.094 0.000 0.847 625 D CB 0.097 40.900 40.800 0.006 0.000 0.942 625 D HN 0.324 nan 8.370 nan 0.000 0.467 626 M N -0.799 118.562 119.600 -0.398 0.000 2.562 626 M HA -0.004 4.477 4.480 0.002 0.000 0.257 626 M C 0.765 176.610 176.300 -0.758 0.000 1.099 626 M CA 0.393 55.181 55.300 -0.854 0.000 1.099 626 M CB -0.022 31.574 32.600 -1.674 0.000 1.427 626 M HN 0.125 nan 8.290 nan 0.000 0.489 627 N N -0.463 117.971 118.700 -0.443 0.000 2.829 627 N HA -0.190 4.551 4.740 0.002 0.000 0.250 627 N C 0.177 175.581 175.510 -0.178 0.000 1.090 627 N CA 0.012 52.915 53.050 -0.245 0.000 0.781 627 N CB -0.729 37.665 38.487 -0.155 0.000 1.124 627 N HN 0.205 nan 8.380 nan 0.000 0.559 628 F N 0.655 120.487 119.950 -0.197 0.000 2.293 628 F HA 0.054 4.581 4.527 0.001 0.000 0.300 628 F C 2.341 178.053 175.800 -0.147 0.000 1.086 628 F CA 0.679 58.529 58.000 -0.250 0.000 1.375 628 F CB -0.310 38.392 39.000 -0.497 0.000 1.045 628 F HN 0.203 nan 8.300 nan 0.000 0.516 629 I N -0.266 120.352 120.570 0.080 0.000 2.163 629 I HA -0.281 3.890 4.170 0.002 0.000 0.240 629 I C 2.177 178.337 176.117 0.071 0.000 1.081 629 I CA 1.115 62.471 61.300 0.093 0.000 1.353 629 I CB -0.487 37.550 38.000 0.061 0.000 1.054 629 I HN 0.053 nan 8.210 nan 0.000 0.407 630 N N 1.121 119.829 118.700 0.014 0.000 2.106 630 N HA -0.132 4.609 4.740 0.002 0.000 0.188 630 N C 1.610 177.097 175.510 -0.038 0.000 1.029 630 N CA 1.211 54.255 53.050 -0.010 0.000 0.848 630 N CB -0.605 37.861 38.487 -0.034 0.000 1.007 630 N HN 0.303 nan 8.380 nan 0.000 0.423 631 N N 0.222 118.864 118.700 -0.097 0.000 2.205 631 N HA -0.129 4.612 4.740 0.002 0.000 0.186 631 N C 0.603 175.890 175.510 -0.371 0.000 1.015 631 N CA 0.964 53.857 53.050 -0.261 0.000 0.862 631 N CB -0.246 38.036 38.487 -0.342 0.000 0.986 631 N HN 0.383 nan 8.380 nan 0.000 0.429 632 Y N 0.596 120.908 120.300 0.019 0.000 2.584 632 Y HA 0.253 4.804 4.550 0.002 0.000 0.254 632 Y C 0.094 176.175 175.900 0.301 0.000 1.177 632 Y CA -0.520 57.634 58.100 0.089 0.000 1.216 632 Y CB 0.305 38.837 38.460 0.121 0.000 1.172 632 Y HN -0.221 nan 8.280 nan 0.000 0.529 633 K N 0.122 120.671 120.400 0.247 0.000 3.077 633 K HA -0.189 4.132 4.320 0.002 0.000 0.264 633 K C -0.467 176.178 176.600 0.074 0.000 1.008 633 K CA 0.437 56.800 56.287 0.127 0.000 0.740 633 K CB -1.985 30.558 32.500 0.071 0.000 1.273 633 K HN 0.302 nan 8.250 nan 0.000 0.477 634 I N 1.024 121.729 120.570 0.226 0.000 2.529 634 I HA 0.021 4.193 4.170 0.002 0.000 0.284 634 I C 1.033 177.188 176.117 0.063 0.000 1.082 634 I CA -0.406 61.031 61.300 0.229 0.000 1.406 634 I CB 0.482 38.658 38.000 0.293 0.000 1.405 634 I HN 0.087 nan 8.210 nan 0.000 0.548 635 D N 4.380 124.786 120.400 0.010 0.000 2.371 635 D HA 0.092 4.734 4.640 0.002 0.000 0.256 635 D C 0.947 177.263 176.300 0.025 0.000 1.193 635 D CA -0.143 53.852 54.000 -0.009 0.000 0.881 635 D CB 0.987 41.771 40.800 -0.028 0.000 1.143 635 D HN 0.529 nan 8.370 nan 0.000 0.473 636 C N 5.179 124.494 119.300 0.025 0.000 2.432 636 C HA -0.069 4.392 4.460 0.002 0.000 0.277 636 C C -0.368 174.644 174.990 0.036 0.000 1.249 636 C CA 0.303 59.344 59.018 0.038 0.000 1.725 636 C CB -1.247 26.511 27.740 0.029 0.000 2.028 636 C HN 0.726 nan 8.230 nan 0.000 0.477 637 P HA -0.107 nan 4.420 nan 0.000 0.216 637 P C 1.558 178.870 177.300 0.021 0.000 1.153 637 P CA 1.973 65.084 63.100 0.017 0.000 0.858 637 P CB -0.318 31.386 31.700 0.007 0.000 0.789 638 T N -0.220 114.341 114.554 0.012 0.000 2.777 638 T HA -0.127 4.224 4.350 0.002 0.000 0.266 638 T C 1.687 176.417 174.700 0.050 0.000 1.040 638 T CA 0.948 63.050 62.100 0.004 0.000 1.141 638 T CB -0.891 67.962 68.868 -0.026 0.000 0.868 638 T HN 0.004 nan 8.240 nan 0.000 0.444 639 L N 1.502 122.763 121.223 0.064 0.000 2.083 639 L HA 0.087 4.428 4.340 0.002 0.000 0.209 639 L C 2.563 179.542 176.870 0.181 0.000 1.083 639 L CA 1.808 56.726 54.840 0.131 0.000 0.752 639 L CB -1.003 41.138 42.059 0.137 0.000 0.899 639 L HN 0.210 nan 8.230 nan 0.000 0.433 640 A N -0.375 122.511 122.820 0.110 0.000 1.902 640 A HA -0.223 4.098 4.320 0.002 0.000 0.217 640 A C 2.454 180.072 177.584 0.057 0.000 1.181 640 A CA 1.865 53.949 52.037 0.078 0.000 0.623 640 A CB -0.543 18.482 19.000 0.042 0.000 0.818 640 A HN 0.503 nan 8.150 nan 0.000 0.443 641 R N -2.030 118.503 120.500 0.056 0.000 2.073 641 R HA -0.100 4.241 4.340 0.002 0.000 0.234 641 R C 2.057 178.378 176.300 0.035 0.000 1.134 641 R CA 1.579 57.696 56.100 0.027 0.000 0.952 641 R CB -0.561 29.751 30.300 0.021 0.000 0.850 641 R HN 0.591 nan 8.270 nan 0.000 0.433 642 F N 1.099 121.013 119.950 -0.060 0.000 2.065 642 F HA -0.333 4.195 4.527 0.002 0.000 0.298 642 F C 2.282 178.051 175.800 -0.052 0.000 1.112 642 F CA 1.475 59.434 58.000 -0.069 0.000 1.212 642 F CB -0.538 38.411 39.000 -0.085 0.000 0.975 642 F HN 0.009 nan 8.300 nan 0.000 0.476 643 C N 0.665 119.985 119.300 0.034 0.000 2.413 643 C HA -0.172 4.289 4.460 0.002 0.000 0.276 643 C C 2.836 177.665 174.990 -0.268 0.000 1.248 643 C CA 1.218 60.198 59.018 -0.064 0.000 1.742 643 C CB -1.433 26.378 27.740 0.117 0.000 2.017 643 C HN 0.540 nan 8.230 nan 0.000 0.481 644 L N -0.454 120.652 121.223 -0.195 0.000 2.093 644 L HA -0.165 4.176 4.340 0.002 0.000 0.208 644 L C 2.761 179.463 176.870 -0.279 0.000 1.085 644 L CA 1.177 55.874 54.840 -0.237 0.000 0.755 644 L CB -0.539 41.435 42.059 -0.142 0.000 0.904 644 L HN 0.355 nan 8.230 nan 0.000 0.435 645 M N -1.004 118.433 119.600 -0.272 0.000 2.288 645 M HA -0.104 4.377 4.480 0.002 0.000 0.266 645 M C 2.314 178.422 176.300 -0.320 0.000 1.072 645 M CA 1.206 56.352 55.300 -0.256 0.000 1.132 645 M CB -0.355 32.107 32.600 -0.229 0.000 1.386 645 M HN 0.105 nan 8.290 nan 0.000 0.432 646 V N 0.322 119.962 119.914 -0.457 0.000 2.307 646 V HA -0.269 3.852 4.120 0.002 0.000 0.245 646 V C 2.382 178.349 176.094 -0.213 0.000 1.045 646 V CA 1.715 63.799 62.300 -0.361 0.000 1.024 646 V CB -0.736 30.825 31.823 -0.438 0.000 0.651 646 V HN 0.457 nan 8.190 nan 0.000 0.449 647 K N 0.617 120.679 120.400 -0.564 0.000 2.063 647 K HA -0.254 4.068 4.320 0.002 0.000 0.208 647 K C 2.259 178.686 176.600 -0.287 0.000 1.048 647 K CA 1.905 57.687 56.287 -0.841 0.000 0.928 647 K CB -0.200 31.510 32.500 -1.317 0.000 0.713 647 K HN 0.390 nan 8.250 nan 0.000 0.442 648 K N -0.358 119.895 120.400 -0.244 0.000 2.365 648 K HA -0.061 4.261 4.320 0.002 0.000 0.199 648 K C 1.553 178.107 176.600 -0.076 0.000 1.045 648 K CA 1.271 57.476 56.287 -0.137 0.000 0.962 648 K CB -0.050 32.368 32.500 -0.136 0.000 0.759 648 K HN 0.299 nan 8.250 nan 0.000 0.469 649 G N -0.023 108.717 108.800 -0.101 0.000 2.920 649 G HA2 -0.051 3.910 3.960 0.002 0.000 0.208 649 G HA3 -0.051 3.910 3.960 0.002 0.000 0.208 649 G C -0.327 174.419 174.900 -0.257 0.000 1.159 649 G CA -0.141 44.859 45.100 -0.167 0.000 0.784 649 G HN 0.143 nan 8.290 nan 0.000 0.535 650 Y N 0.657 120.965 120.300 0.012 0.000 2.308 650 Y HA 0.478 5.029 4.550 0.002 0.000 0.329 650 Y C 1.269 177.212 175.900 0.071 0.000 1.111 650 Y CA -0.758 57.390 58.100 0.080 0.000 1.179 650 Y CB 1.063 39.621 38.460 0.164 0.000 1.201 650 Y HN -0.083 nan 8.280 nan 0.000 0.483 651 R N 0.492 121.111 120.500 0.198 0.000 2.527 651 R HA 0.160 4.501 4.340 0.002 0.000 0.236 651 R C -0.663 175.738 176.300 0.167 0.000 1.257 651 R CA -0.583 55.608 56.100 0.151 0.000 1.088 651 R CB 0.277 30.658 30.300 0.135 0.000 1.396 651 R HN 0.554 nan 8.270 nan 0.000 0.571 652 D N 1.105 121.576 120.400 0.118 0.000 2.886 652 D HA 0.232 4.873 4.640 0.002 0.000 0.355 652 D C -2.158 174.189 176.300 0.078 0.000 1.274 652 D CA -1.625 52.431 54.000 0.094 0.000 0.836 652 D CB 0.274 41.115 40.800 0.068 0.000 1.109 652 D HN 0.211 nan 8.370 nan 0.000 0.488 653 P HA 0.247 nan 4.420 nan 0.000 0.274 653 P C -2.064 175.260 177.300 0.039 0.000 1.256 653 P CA -1.054 62.094 63.100 0.081 0.000 0.795 653 P CB 0.938 32.719 31.700 0.136 0.000 1.038 654 P HA -0.145 nan 4.420 nan 0.000 0.216 654 P C 1.216 178.500 177.300 -0.027 0.000 1.150 654 P CA 1.481 64.573 63.100 -0.012 0.000 0.837 654 P CB -0.169 31.511 31.700 -0.034 0.000 0.786 655 Y N -1.800 118.363 120.300 -0.228 0.000 2.576 655 Y HA 0.204 4.755 4.550 0.002 0.000 0.282 655 Y C 0.782 176.418 175.900 -0.441 0.000 1.139 655 Y CA 0.425 58.280 58.100 -0.409 0.000 1.265 655 Y CB -0.433 37.634 38.460 -0.654 0.000 1.376 655 Y HN -0.122 nan 8.280 nan 0.000 0.511 656 H N 1.964 120.860 119.070 -0.290 0.000 2.799 656 H HA 0.235 4.792 4.556 0.002 0.000 0.225 656 H C -0.763 174.522 175.328 -0.072 0.000 1.904 656 H CA -0.213 55.608 56.048 -0.380 0.000 1.344 656 H CB -0.762 28.616 29.762 -0.639 0.000 1.744 656 H HN 0.385 nan 8.280 nan 0.000 0.542 657 N N -1.525 117.151 118.700 -0.040 0.000 2.966 657 N HA -0.015 4.726 4.740 0.002 0.000 0.314 657 N C 0.835 176.263 175.510 -0.138 0.000 1.397 657 N CA -1.160 51.943 53.050 0.089 0.000 0.776 657 N CB 0.272 38.779 38.487 0.033 0.000 1.576 657 N HN 0.321 nan 8.380 nan 0.000 0.592 658 W N 0.260 121.402 121.300 -0.263 0.000 2.325 658 W HA -0.185 4.476 4.660 0.002 0.000 0.299 658 W C 0.614 176.943 176.519 -0.317 0.000 1.215 658 W CA 1.296 58.338 57.345 -0.505 0.000 1.244 658 W CB -0.051 29.269 29.460 -0.232 0.000 1.140 658 W HN 0.364 nan 8.180 nan 0.000 0.523 659 M N 0.008 119.356 119.600 -0.420 0.000 2.213 659 M HA -0.192 4.290 4.480 0.002 0.000 0.263 659 M C 1.923 177.974 176.300 -0.415 0.000 1.062 659 M CA 1.979 57.025 55.300 -0.422 0.000 1.105 659 M CB -1.971 30.518 32.600 -0.186 0.000 1.385 659 M HN 0.200 nan 8.290 nan 0.000 0.417 660 H N 0.779 119.523 119.070 -0.544 0.000 2.293 660 H HA -0.029 4.528 4.556 0.002 0.000 0.300 660 H C 1.910 176.944 175.328 -0.491 0.000 1.082 660 H CA 2.667 58.364 56.048 -0.585 0.000 1.308 660 H CB -0.102 29.151 29.762 -0.848 0.000 1.375 660 H HN 0.264 nan 8.280 nan 0.000 0.495 661 A N 0.094 122.419 122.820 -0.825 0.000 1.933 661 A HA -0.129 4.192 4.320 0.002 0.000 0.218 661 A C 2.407 179.527 177.584 -0.773 0.000 1.175 661 A CA 1.423 53.005 52.037 -0.758 0.000 0.628 661 A CB -1.293 17.195 19.000 -0.853 0.000 0.814 661 A HN 0.576 nan 8.150 nan 0.000 0.444 662 F N 2.249 121.407 119.950 -1.320 0.000 2.069 662 F HA -0.241 4.288 4.527 0.003 0.000 0.298 662 F C 2.785 178.326 175.800 -0.431 0.000 1.113 662 F CA 2.180 59.583 58.000 -0.995 0.000 1.214 662 F CB -0.629 37.697 39.000 -1.123 0.000 0.978 662 F HN 0.321 nan 8.300 nan 0.000 0.474 663 S N -0.432 114.956 115.700 -0.519 0.000 2.399 663 S HA -0.161 4.310 4.470 0.002 0.000 0.231 663 S C 2.052 176.493 174.600 -0.265 0.000 1.022 663 S CA 1.412 59.383 58.200 -0.381 0.000 0.983 663 S CB -1.293 61.789 63.200 -0.197 0.000 0.803 663 S HN 0.229 nan 8.310 nan 0.000 0.480 664 V N 1.768 121.471 119.914 -0.352 0.000 2.453 664 V HA -0.090 4.031 4.120 0.002 0.000 0.247 664 V C 2.830 178.838 176.094 -0.143 0.000 1.048 664 V CA 1.947 64.107 62.300 -0.234 0.000 1.049 664 V CB -0.915 30.693 31.823 -0.359 0.000 0.672 664 V HN 0.553 nan 8.190 nan 0.000 0.457 665 S N -1.358 114.171 115.700 -0.286 0.000 2.368 665 S HA -0.207 4.264 4.470 0.002 0.000 0.224 665 S C 1.965 176.536 174.600 -0.048 0.000 1.029 665 S CA 1.227 59.213 58.200 -0.357 0.000 0.988 665 S CB -0.495 62.372 63.200 -0.555 0.000 0.838 665 S HN 0.710 nan 8.310 nan 0.000 0.462 666 H N 0.131 119.051 119.070 -0.250 0.000 2.319 666 H HA -0.167 4.390 4.556 0.002 0.000 0.297 666 H C 2.058 177.480 175.328 0.157 0.000 1.097 666 H CA 1.867 57.864 56.048 -0.085 0.000 1.285 666 H CB -0.423 29.096 29.762 -0.406 0.000 1.368 666 H HN 0.421 nan 8.280 nan 0.000 0.495 667 F N 0.909 120.835 119.950 -0.040 0.000 2.134 667 F HA -0.223 4.305 4.527 0.002 0.000 0.299 667 F C 3.119 178.952 175.800 0.055 0.000 1.097 667 F CA 1.534 59.543 58.000 0.015 0.000 1.264 667 F CB -1.115 37.921 39.000 0.061 0.000 1.001 667 F HN 0.310 nan 8.300 nan 0.000 0.479 668 C N -0.041 119.386 119.300 0.211 0.000 2.385 668 C HA -0.301 4.160 4.460 0.002 0.000 0.275 668 C C 2.766 177.882 174.990 0.210 0.000 1.207 668 C CA 1.728 60.883 59.018 0.229 0.000 1.760 668 C CB -1.707 26.237 27.740 0.340 0.000 2.051 668 C HN 0.650 nan 8.230 nan 0.000 0.467 669 Y N 1.280 121.657 120.300 0.127 0.000 2.165 669 Y HA -0.113 4.439 4.550 0.003 0.000 0.286 669 Y C 2.127 177.936 175.900 -0.151 0.000 1.155 669 Y CA 2.031 60.128 58.100 -0.005 0.000 1.164 669 Y CB -0.624 37.821 38.460 -0.026 0.000 0.978 669 Y HN 0.352 nan 8.280 nan 0.000 0.513 670 L N -0.520 120.395 121.223 -0.514 0.000 2.083 670 L HA -0.235 4.106 4.340 0.002 0.000 0.209 670 L C 2.471 178.988 176.870 -0.588 0.000 1.083 670 L CA 1.192 55.603 54.840 -0.714 0.000 0.752 670 L CB -0.641 41.065 42.059 -0.589 0.000 0.899 670 L HN 0.310 nan 8.230 nan 0.000 0.433 671 L N -1.480 119.499 121.223 -0.407 0.000 2.083 671 L HA -0.264 4.077 4.340 0.002 0.000 0.209 671 L C 2.622 179.331 176.870 -0.269 0.000 1.083 671 L CA 1.343 56.008 54.840 -0.291 0.000 0.752 671 L CB -0.660 41.263 42.059 -0.226 0.000 0.899 671 L HN 0.209 nan 8.230 nan 0.000 0.433 672 Y N 1.026 121.145 120.300 -0.301 0.000 2.114 672 Y HA -0.250 4.302 4.550 0.003 0.000 0.284 672 Y C 2.550 178.244 175.900 -0.344 0.000 1.143 672 Y CA 1.583 59.542 58.100 -0.235 0.000 1.135 672 Y CB 0.048 38.427 38.460 -0.135 0.000 0.980 672 Y HN -0.078 nan 8.280 nan 0.000 0.499 673 K N 0.361 120.526 120.400 -0.391 0.000 2.155 673 K HA -0.073 4.248 4.320 0.002 0.000 0.203 673 K C 1.396 177.708 176.600 -0.479 0.000 1.052 673 K CA 1.288 57.284 56.287 -0.485 0.000 0.948 673 K CB -0.340 31.766 32.500 -0.656 0.000 0.728 673 K HN 0.550 nan 8.250 nan 0.000 0.448 674 N N -0.132 118.249 118.700 -0.532 0.000 2.414 674 N HA 0.090 4.831 4.740 0.002 0.000 0.177 674 N C 0.502 175.840 175.510 -0.286 0.000 1.062 674 N CA 0.142 52.910 53.050 -0.470 0.000 0.890 674 N CB 0.828 38.813 38.487 -0.836 0.000 1.070 674 N HN 0.045 nan 8.380 nan 0.000 0.454 675 L N 1.039 122.074 121.223 -0.315 0.000 2.332 675 L HA 0.343 4.684 4.340 0.002 0.000 0.269 675 L C 0.321 177.001 176.870 -0.318 0.000 1.016 675 L CA -0.679 53.974 54.840 -0.312 0.000 0.809 675 L CB 1.282 42.989 42.059 -0.588 0.000 1.280 675 L HN -0.179 nan 8.230 nan 0.000 0.447 676 E N 2.184 122.262 120.200 -0.204 0.000 2.232 676 E HA 0.154 4.505 4.350 0.002 0.000 0.296 676 E C 0.998 177.517 176.600 -0.135 0.000 1.372 676 E CA -0.054 56.236 56.400 -0.183 0.000 1.527 676 E CB 0.363 29.976 29.700 -0.145 0.000 1.424 676 E HN 0.544 nan 8.360 nan 0.000 0.485 677 L N 0.151 121.261 121.223 -0.187 0.000 2.141 677 L HA -0.142 4.199 4.340 0.002 0.000 0.209 677 L C 2.330 179.242 176.870 0.071 0.000 1.094 677 L CA 1.511 56.334 54.840 -0.029 0.000 0.763 677 L CB -0.552 41.485 42.059 -0.037 0.000 0.908 677 L HN 0.288 nan 8.230 nan 0.000 0.437 678 T N -3.797 110.756 114.554 -0.001 0.000 3.007 678 T HA -0.159 4.192 4.350 0.002 0.000 0.270 678 T C 1.529 176.288 174.700 0.097 0.000 1.107 678 T CA 1.270 63.420 62.100 0.083 0.000 1.118 678 T CB -0.478 68.413 68.868 0.040 0.000 0.889 678 T HN 0.214 nan 8.240 nan 0.000 0.506 679 N N 0.146 118.865 118.700 0.031 0.000 2.381 679 N HA -0.080 4.661 4.740 0.002 0.000 0.182 679 N C 0.968 176.636 175.510 0.262 0.000 1.025 679 N CA 0.952 54.029 53.050 0.045 0.000 0.888 679 N CB -0.261 38.134 38.487 -0.152 0.000 0.965 679 N HN 0.455 nan 8.380 nan 0.000 0.438 680 Y N -0.730 119.625 120.300 0.091 0.000 2.483 680 Y HA 0.454 5.003 4.550 -0.001 0.000 0.258 680 Y C 0.050 176.018 175.900 0.113 0.000 1.083 680 Y CA -0.241 57.881 58.100 0.036 0.000 1.283 680 Y CB 0.509 38.754 38.460 -0.358 0.000 1.178 680 Y HN -0.076 nan 8.280 nan 0.000 0.515 681 L N 0.212 121.635 121.223 0.333 0.000 2.388 681 L HA 0.371 4.712 4.340 0.002 0.000 0.264 681 L C -0.258 176.820 176.870 0.348 0.000 0.998 681 L CA -1.034 54.020 54.840 0.356 0.000 0.817 681 L CB 2.781 45.020 42.059 0.300 0.000 1.338 681 L HN -0.149 nan 8.230 nan 0.000 0.414 682 E N 0.940 121.356 120.200 0.359 0.000 2.418 682 E HA -0.042 4.310 4.350 0.002 0.000 0.261 682 E C -0.133 176.635 176.600 0.280 0.000 1.070 682 E CA -0.321 56.241 56.400 0.270 0.000 0.931 682 E CB 0.920 30.744 29.700 0.208 0.000 0.954 682 E HN 0.481 nan 8.360 nan 0.000 0.439 683 D N 1.620 122.188 120.400 0.279 0.000 2.144 683 D HA -0.173 4.468 4.640 0.002 0.000 0.199 683 D C 1.772 178.279 176.300 0.346 0.000 0.984 683 D CA 1.035 55.253 54.000 0.363 0.000 0.834 683 D CB -0.009 40.991 40.800 0.333 0.000 0.955 683 D HN 0.389 nan 8.370 nan 0.000 0.465 684 I N 1.326 122.078 120.570 0.302 0.000 2.315 684 I HA -0.227 3.944 4.170 0.002 0.000 0.248 684 I C 2.043 178.228 176.117 0.114 0.000 1.117 684 I CA 1.349 62.768 61.300 0.198 0.000 1.404 684 I CB 0.065 38.141 38.000 0.126 0.000 1.071 684 I HN -0.077 nan 8.210 nan 0.000 0.419 685 E N 0.422 120.719 120.200 0.161 0.000 2.051 685 E HA -0.212 4.139 4.350 0.002 0.000 0.192 685 E C 2.267 178.974 176.600 0.179 0.000 0.991 685 E CA 1.763 58.257 56.400 0.156 0.000 0.799 685 E CB -0.206 29.628 29.700 0.224 0.000 0.748 685 E HN 0.546 nan 8.360 nan 0.000 0.449 686 I N 0.627 121.348 120.570 0.252 0.000 2.226 686 I HA -0.253 3.918 4.170 0.002 0.000 0.245 686 I C 2.344 178.628 176.117 0.278 0.000 1.100 686 I CA 0.788 62.285 61.300 0.329 0.000 1.374 686 I CB -0.260 38.049 38.000 0.514 0.000 1.057 686 I HN 0.073 nan 8.210 nan 0.000 0.413 687 F N 2.095 121.905 119.950 -0.233 0.000 2.134 687 F HA -0.193 4.335 4.527 0.001 0.000 0.299 687 F C 2.465 178.202 175.800 -0.105 0.000 1.097 687 F CA 1.196 58.871 58.000 -0.540 0.000 1.264 687 F CB -0.744 37.685 39.000 -0.951 0.000 1.001 687 F HN 0.017 nan 8.300 nan 0.000 0.479 688 A N 0.387 123.098 122.820 -0.182 0.000 1.933 688 A HA -0.160 4.161 4.320 0.002 0.000 0.218 688 A C 2.181 179.752 177.584 -0.022 0.000 1.175 688 A CA 1.609 53.516 52.037 -0.217 0.000 0.628 688 A CB -1.321 17.583 19.000 -0.160 0.000 0.814 688 A HN 0.483 nan 8.150 nan 0.000 0.444 689 L N -1.374 119.898 121.223 0.082 0.000 1.990 689 L HA -0.167 4.174 4.340 0.002 0.000 0.213 689 L C 2.222 179.197 176.870 0.175 0.000 1.072 689 L CA 2.584 57.508 54.840 0.140 0.000 0.755 689 L CB -0.779 41.392 42.059 0.186 0.000 0.889 689 L HN 0.432 nan 8.230 nan 0.000 0.432 690 F N -0.456 119.576 119.950 0.137 0.000 2.134 690 F HA -0.224 4.304 4.527 0.002 0.000 0.299 690 F C 2.208 178.114 175.800 0.177 0.000 1.097 690 F CA 1.603 59.721 58.000 0.197 0.000 1.264 690 F CB -0.079 39.122 39.000 0.335 0.000 1.001 690 F HN 0.055 nan 8.300 nan 0.000 0.479 691 I N -0.256 120.440 120.570 0.211 0.000 2.252 691 I HA -0.242 3.929 4.170 0.002 0.000 0.245 691 I C 2.476 178.675 176.117 0.137 0.000 1.102 691 I CA 1.310 62.714 61.300 0.174 0.000 1.385 691 I CB -1.678 36.355 38.000 0.055 0.000 1.064 691 I HN 0.114 nan 8.210 nan 0.000 0.414 692 S N 0.400 116.158 115.700 0.097 0.000 2.383 692 S HA -0.209 4.262 4.470 0.002 0.000 0.229 692 S C 2.249 176.926 174.600 0.128 0.000 1.030 692 S CA 1.518 59.794 58.200 0.125 0.000 1.002 692 S CB -0.500 62.758 63.200 0.098 0.000 0.829 692 S HN 0.462 nan 8.310 nan 0.000 0.467 693 C N 1.494 120.805 119.300 0.017 0.000 2.429 693 C HA 0.003 4.464 4.460 0.002 0.000 0.277 693 C C 2.664 177.704 174.990 0.084 0.000 1.262 693 C CA 0.631 59.627 59.018 -0.036 0.000 1.733 693 C CB -1.277 26.345 27.740 -0.197 0.000 2.010 693 C HN 0.591 nan 8.230 nan 0.000 0.483 694 M N -0.544 119.057 119.600 0.002 0.000 2.108 694 M HA -0.202 4.279 4.480 0.002 0.000 0.261 694 M C 2.021 178.513 176.300 0.321 0.000 1.066 694 M CA 1.713 57.109 55.300 0.160 0.000 1.107 694 M CB -0.582 32.151 32.600 0.221 0.000 1.356 694 M HN 0.413 nan 8.290 nan 0.000 0.406 695 C N -0.387 119.075 119.300 0.269 0.000 2.696 695 C HA 0.029 4.491 4.460 0.002 0.000 0.264 695 C C 2.468 177.560 174.990 0.170 0.000 1.288 695 C CA -0.025 59.123 59.018 0.215 0.000 1.717 695 C CB -1.687 26.161 27.740 0.180 0.000 1.893 695 C HN 0.572 nan 8.230 nan 0.000 0.577 696 H N -0.493 118.658 119.070 0.136 0.000 2.524 696 H HA 0.004 4.561 4.556 0.002 0.000 0.282 696 H C 0.042 175.318 175.328 -0.088 0.000 1.016 696 H CA 1.117 57.217 56.048 0.087 0.000 1.270 696 H CB -0.207 29.608 29.762 0.089 0.000 1.394 696 H HN 0.330 nan 8.280 nan 0.000 0.568 697 D N 0.983 120.986 120.400 -0.661 0.000 2.623 697 D HA 0.209 4.850 4.640 0.002 0.000 0.252 697 D C 0.077 175.967 176.300 -0.683 0.000 1.294 697 D CA -0.324 53.148 54.000 -0.880 0.000 0.824 697 D CB 0.421 41.059 40.800 -0.270 0.000 1.070 697 D HN 0.239 nan 8.370 nan 0.000 0.487 698 L N 1.048 121.874 121.223 -0.662 0.000 2.578 698 L HA -0.055 4.286 4.340 0.002 0.000 0.279 698 L C 0.977 177.711 176.870 -0.227 0.000 1.227 698 L CA 0.603 55.008 54.840 -0.725 0.000 0.900 698 L CB 0.209 42.020 42.059 -0.413 0.000 1.144 698 L HN 0.050 nan 8.230 nan 0.000 0.496 699 D N 0.424 120.650 120.400 -0.291 0.000 3.068 699 D HA -0.249 4.393 4.640 0.002 0.000 0.218 699 D C 0.389 176.812 176.300 0.206 0.000 1.145 699 D CA 0.657 54.673 54.000 0.027 0.000 0.896 699 D CB -0.943 39.934 40.800 0.129 0.000 1.105 699 D HN 0.540 nan 8.370 nan 0.000 0.423 700 H N 0.237 119.383 119.070 0.127 0.000 2.928 700 H HA 0.194 4.751 4.556 0.002 0.000 0.338 700 H C 1.062 176.471 175.328 0.135 0.000 1.047 700 H CA 0.751 56.915 56.048 0.192 0.000 1.435 700 H CB 0.645 30.495 29.762 0.146 0.000 1.428 700 H HN 0.108 nan 8.280 nan 0.000 0.590 701 R N 1.946 122.542 120.500 0.161 0.000 2.468 701 R HA 0.182 4.523 4.340 0.002 0.000 0.280 701 R C 1.290 177.714 176.300 0.206 0.000 0.963 701 R CA 0.457 56.649 56.100 0.153 0.000 1.083 701 R CB 0.451 30.784 30.300 0.056 0.000 1.200 701 R HN 0.918 nan 8.270 nan 0.000 0.541 702 G N 0.510 109.599 108.800 0.482 0.000 2.143 702 G HA2 -0.302 3.659 3.960 0.002 0.000 0.249 702 G HA3 -0.302 3.659 3.960 0.002 0.000 0.249 702 G C 0.168 175.190 174.900 0.203 0.000 0.981 702 G CA 0.536 45.842 45.100 0.344 0.000 0.665 702 G HN 0.442 nan 8.290 nan 0.000 0.528 703 T N -1.734 112.899 114.554 0.131 0.000 2.906 703 T HA 0.678 5.029 4.350 0.002 0.000 0.295 703 T C 0.035 174.775 174.700 0.067 0.000 1.061 703 T CA -0.112 61.978 62.100 -0.016 0.000 1.000 703 T CB 2.298 70.990 68.868 -0.292 0.000 1.103 703 T HN 0.736 nan 8.240 nan 0.000 0.486 704 N N 1.468 120.227 118.700 0.098 0.000 2.476 704 N HA 0.273 5.014 4.740 0.002 0.000 0.287 704 N C 0.629 176.202 175.510 0.105 0.000 1.262 704 N CA -0.696 52.413 53.050 0.099 0.000 0.980 704 N CB -0.167 38.359 38.487 0.066 0.000 1.163 704 N HN 0.507 nan 8.380 nan 0.000 0.592 705 N N -0.295 118.448 118.700 0.071 0.000 2.106 705 N HA -0.080 4.661 4.740 0.002 0.000 0.188 705 N C 1.443 176.988 175.510 0.059 0.000 1.029 705 N CA 1.044 54.125 53.050 0.052 0.000 0.848 705 N CB -0.642 37.872 38.487 0.045 0.000 1.007 705 N HN 0.547 nan 8.380 nan 0.000 0.423 706 S N 0.510 116.250 115.700 0.065 0.000 2.383 706 S HA -0.113 4.358 4.470 0.002 0.000 0.229 706 S C 1.674 176.303 174.600 0.049 0.000 1.030 706 S CA 0.724 58.953 58.200 0.048 0.000 1.002 706 S CB -0.332 62.898 63.200 0.050 0.000 0.829 706 S HN 0.362 nan 8.310 nan 0.000 0.467 707 F N 2.552 122.491 119.950 -0.018 0.000 2.113 707 F HA -0.130 4.398 4.527 0.002 0.000 0.297 707 F C 2.457 178.244 175.800 -0.020 0.000 1.103 707 F CA 1.319 59.311 58.000 -0.014 0.000 1.248 707 F CB -0.417 38.578 39.000 -0.007 0.000 0.999 707 F HN 0.086 nan 8.300 nan 0.000 0.475 708 Q N 0.370 120.204 119.800 0.057 0.000 2.096 708 Q HA -0.201 4.141 4.340 0.002 0.000 0.208 708 Q C 2.515 178.430 176.000 -0.142 0.000 0.993 708 Q CA 2.082 57.855 55.803 -0.050 0.000 0.862 708 Q CB -1.355 27.382 28.738 -0.000 0.000 0.915 708 Q HN 0.412 nan 8.270 nan 0.000 0.416 709 V N 1.151 121.002 119.914 -0.104 0.000 2.270 709 V HA -0.234 3.888 4.120 0.002 0.000 0.245 709 V C 2.447 178.448 176.094 -0.155 0.000 1.043 709 V CA 1.805 64.046 62.300 -0.099 0.000 1.014 709 V CB -1.269 30.524 31.823 -0.050 0.000 0.645 709 V HN 0.367 nan 8.190 nan 0.000 0.447 710 A N 0.841 123.538 122.820 -0.205 0.000 1.908 710 A HA -0.218 4.103 4.320 0.002 0.000 0.218 710 A C 2.429 179.823 177.584 -0.317 0.000 1.181 710 A CA 2.413 54.308 52.037 -0.237 0.000 0.627 710 A CB -0.765 18.096 19.000 -0.231 0.000 0.818 710 A HN 0.707 nan 8.150 nan 0.000 0.445 711 S N -1.334 114.056 115.700 -0.516 0.000 2.603 711 S HA 0.082 4.554 4.470 0.002 0.000 0.220 711 S C 0.618 175.073 174.600 -0.241 0.000 0.967 711 S CA 0.638 58.562 58.200 -0.460 0.000 0.920 711 S CB -0.439 62.280 63.200 -0.802 0.000 0.773 711 S HN 0.492 nan 8.310 nan 0.000 0.529 712 K N 1.859 122.143 120.400 -0.194 0.000 3.148 712 K HA -0.147 4.174 4.320 0.002 0.000 0.267 712 K C 0.196 176.730 176.600 -0.111 0.000 0.996 712 K CA 0.620 56.831 56.287 -0.126 0.000 0.737 712 K CB -2.529 29.912 32.500 -0.098 0.000 1.308 712 K HN 0.805 nan 8.250 nan 0.000 0.470 713 S N -1.505 114.124 115.700 -0.119 0.000 2.596 713 S HA 0.200 4.671 4.470 0.002 0.000 0.260 713 S C 1.563 176.107 174.600 -0.092 0.000 1.336 713 S CA -0.400 57.747 58.200 -0.089 0.000 0.993 713 S CB 1.645 64.803 63.200 -0.069 0.000 0.923 713 S HN 0.065 nan 8.310 nan 0.000 0.567 714 V N 1.630 121.488 119.914 -0.093 0.000 2.407 714 V HA -0.148 3.973 4.120 0.002 0.000 0.248 714 V C 2.359 178.356 176.094 -0.161 0.000 1.055 714 V CA 1.818 64.050 62.300 -0.114 0.000 1.049 714 V CB -1.068 30.695 31.823 -0.101 0.000 0.662 714 V HN 0.794 nan 8.190 nan 0.000 0.455 715 L N -0.138 120.993 121.223 -0.154 0.000 2.083 715 L HA -0.173 4.168 4.340 0.002 0.000 0.209 715 L C 2.732 179.551 176.870 -0.084 0.000 1.083 715 L CA 1.571 56.326 54.840 -0.142 0.000 0.752 715 L CB -0.831 41.166 42.059 -0.103 0.000 0.899 715 L HN 0.384 nan 8.230 nan 0.000 0.433 716 A N 0.180 122.960 122.820 -0.066 0.000 1.877 716 A HA -0.175 4.146 4.320 0.002 0.000 0.216 716 A C 2.552 180.092 177.584 -0.073 0.000 1.186 716 A CA 1.707 53.719 52.037 -0.042 0.000 0.620 716 A CB -0.702 18.264 19.000 -0.057 0.000 0.822 716 A HN 0.398 nan 8.150 nan 0.000 0.443 717 A N -0.538 122.218 122.820 -0.108 0.000 1.978 717 A HA -0.060 4.262 4.320 0.002 0.000 0.220 717 A C 2.153 179.644 177.584 -0.156 0.000 1.170 717 A CA 1.595 53.566 52.037 -0.109 0.000 0.636 717 A CB -0.499 18.436 19.000 -0.108 0.000 0.810 717 A HN 0.487 nan 8.150 nan 0.000 0.448 718 L N -2.990 118.059 121.223 -0.290 0.000 2.162 718 L HA -0.034 4.307 4.340 0.002 0.000 0.205 718 L C 1.725 178.359 176.870 -0.393 0.000 1.086 718 L CA 0.956 55.496 54.840 -0.501 0.000 0.778 718 L CB -0.090 41.367 42.059 -1.003 0.000 0.928 718 L HN 0.516 nan 8.230 nan 0.000 0.446 719 Y N -2.359 117.936 120.300 -0.009 0.000 2.471 719 Y HA 0.089 4.640 4.550 0.002 0.000 0.249 719 Y C 2.559 178.456 175.900 -0.006 0.000 1.116 719 Y CA 0.019 58.118 58.100 -0.001 0.000 1.240 719 Y CB -0.333 38.127 38.460 -0.000 0.000 1.251 719 Y HN 0.067 nan 8.280 nan 0.000 0.527 720 S N -0.369 115.397 115.700 0.108 0.000 2.406 720 S HA -0.167 4.304 4.470 0.002 0.000 0.228 720 S C 2.048 176.681 174.600 0.055 0.000 1.020 720 S CA 1.209 59.449 58.200 0.066 0.000 0.965 720 S CB -0.770 62.443 63.200 0.022 0.000 0.798 720 S HN 0.397 nan 8.310 nan 0.000 0.488 721 S N 1.604 117.333 115.700 0.049 0.000 2.419 721 S HA 0.007 4.479 4.470 0.002 0.000 0.233 721 S C 1.565 176.195 174.600 0.050 0.000 1.016 721 S CA 0.846 59.069 58.200 0.039 0.000 0.974 721 S CB -0.374 62.843 63.200 0.030 0.000 0.786 721 S HN 0.481 nan 8.310 nan 0.000 0.492 722 E N 1.172 121.416 120.200 0.073 0.000 2.476 722 E HA 0.337 4.688 4.350 0.002 0.000 0.199 722 E C 1.172 177.806 176.600 0.057 0.000 1.021 722 E CA 0.528 56.968 56.400 0.066 0.000 0.907 722 E CB 0.323 30.075 29.700 0.087 0.000 0.974 722 E HN 0.644 nan 8.360 nan 0.000 0.489 723 G N 1.167 110.004 108.800 0.062 0.000 2.781 723 G HA2 -0.227 3.734 3.960 0.002 0.000 0.683 723 G HA3 -0.227 3.734 3.960 0.002 0.000 0.683 723 G C 0.002 174.921 174.900 0.032 0.000 1.390 723 G CA -0.321 44.809 45.100 0.050 0.000 0.850 723 G HN 0.162 nan 8.290 nan 0.000 0.557 724 S N -1.604 114.114 115.700 0.031 0.000 3.608 724 S HA -0.209 4.263 4.470 0.002 0.000 0.382 724 S C 1.847 176.423 174.600 -0.041 0.000 0.945 724 S CA 1.164 59.369 58.200 0.009 0.000 1.256 724 S CB -1.421 61.781 63.200 0.005 0.000 0.913 724 S HN 1.910 nan 8.310 nan 0.000 0.518 725 V N 0.896 120.808 119.914 -0.004 0.000 2.252 725 V HA -0.310 3.811 4.120 0.002 0.000 0.249 725 V C 2.510 178.543 176.094 -0.102 0.000 1.056 725 V CA 2.335 64.646 62.300 0.018 0.000 1.022 725 V CB -0.415 31.447 31.823 0.064 0.000 0.641 725 V HN 0.672 nan 8.190 nan 0.000 0.445 726 M N -0.655 118.854 119.600 -0.153 0.000 2.132 726 M HA -0.107 4.374 4.480 0.002 0.000 0.263 726 M C 2.193 178.099 176.300 -0.656 0.000 1.065 726 M CA 1.575 56.647 55.300 -0.381 0.000 1.122 726 M CB -1.274 31.123 32.600 -0.338 0.000 1.365 726 M HN 0.366 nan 8.290 nan 0.000 0.411 727 E N -0.163 119.859 120.200 -0.297 0.000 2.110 727 E HA -0.099 4.252 4.350 0.002 0.000 0.193 727 E C 2.135 178.646 176.600 -0.148 0.000 0.988 727 E CA 0.952 57.292 56.400 -0.101 0.000 0.804 727 E CB -0.221 29.510 29.700 0.051 0.000 0.745 727 E HN 0.387 nan 8.360 nan 0.000 0.458 728 R N -0.401 119.921 120.500 -0.297 0.000 2.091 728 R HA -0.175 4.166 4.340 0.002 0.000 0.238 728 R C 2.249 178.244 176.300 -0.508 0.000 1.136 728 R CA 1.615 57.416 56.100 -0.499 0.000 0.959 728 R CB -0.446 29.272 30.300 -0.970 0.000 0.856 728 R HN 0.303 nan 8.270 nan 0.000 0.437 729 H N 0.304 119.028 119.070 -0.577 0.000 2.353 729 H HA -0.103 4.454 4.556 0.002 0.000 0.300 729 H C 1.928 177.210 175.328 -0.077 0.000 1.090 729 H CA 1.731 57.659 56.048 -0.201 0.000 1.327 729 H CB -0.046 29.647 29.762 -0.116 0.000 1.383 729 H HN 0.244 nan 8.280 nan 0.000 0.508 730 H N -1.009 118.032 119.070 -0.048 0.000 2.321 730 H HA -0.141 4.416 4.556 0.002 0.000 0.300 730 H C 2.141 177.431 175.328 -0.063 0.000 1.087 730 H CA 1.445 57.440 56.048 -0.089 0.000 1.319 730 H CB -1.068 28.713 29.762 0.031 0.000 1.379 730 H HN 0.420 nan 8.280 nan 0.000 0.501 731 F N 1.556 121.513 119.950 0.012 0.000 2.102 731 F HA -0.109 4.420 4.527 0.002 0.000 0.298 731 F C 2.553 178.328 175.800 -0.042 0.000 1.105 731 F CA 1.296 59.289 58.000 -0.012 0.000 1.239 731 F CB -0.500 38.477 39.000 -0.039 0.000 0.991 731 F HN 0.117 nan 8.300 nan 0.000 0.474 732 A N 0.107 122.835 122.820 -0.153 0.000 1.940 732 A HA -0.216 4.106 4.320 0.002 0.000 0.219 732 A C 2.142 179.577 177.584 -0.248 0.000 1.176 732 A CA 1.697 53.615 52.037 -0.199 0.000 0.631 732 A CB -0.714 18.309 19.000 0.038 0.000 0.814 732 A HN 0.535 nan 8.150 nan 0.000 0.446 733 Q N -0.613 119.014 119.800 -0.289 0.000 2.119 733 Q HA -0.086 4.255 4.340 0.002 0.000 0.201 733 Q C 2.447 178.319 176.000 -0.215 0.000 0.972 733 Q CA 1.511 57.151 55.803 -0.271 0.000 0.847 733 Q CB -0.669 27.861 28.738 -0.346 0.000 0.903 733 Q HN 0.672 nan 8.270 nan 0.000 0.433 734 A N 1.178 123.865 122.820 -0.221 0.000 1.902 734 A HA -0.146 4.175 4.320 0.002 0.000 0.217 734 A C 2.073 179.539 177.584 -0.197 0.000 1.181 734 A CA 1.021 52.963 52.037 -0.159 0.000 0.623 734 A CB -0.447 18.491 19.000 -0.104 0.000 0.818 734 A HN 0.229 nan 8.150 nan 0.000 0.443 735 I N 0.116 120.453 120.570 -0.388 0.000 2.208 735 I HA -0.264 3.907 4.170 0.002 0.000 0.245 735 I C 2.951 178.988 176.117 -0.133 0.000 1.097 735 I CA 1.501 62.620 61.300 -0.303 0.000 1.363 735 I CB -1.595 36.152 38.000 -0.422 0.000 1.051 735 I HN 0.375 nan 8.210 nan 0.000 0.413 736 A N 0.997 123.738 122.820 -0.131 0.000 1.908 736 A HA -0.189 4.133 4.320 0.002 0.000 0.218 736 A C 2.384 179.937 177.584 -0.052 0.000 1.181 736 A CA 1.497 53.490 52.037 -0.074 0.000 0.627 736 A CB -0.730 18.224 19.000 -0.077 0.000 0.818 736 A HN 0.385 nan 8.150 nan 0.000 0.445 737 I N -0.529 120.002 120.570 -0.065 0.000 2.142 737 I HA -0.253 3.918 4.170 0.002 0.000 0.240 737 I C 2.389 178.529 176.117 0.038 0.000 1.078 737 I CA 1.188 62.464 61.300 -0.040 0.000 1.343 737 I CB -0.376 37.562 38.000 -0.103 0.000 1.046 737 I HN 0.282 nan 8.210 nan 0.000 0.405 738 L N 0.467 121.731 121.223 0.069 0.000 2.127 738 L HA -0.225 4.116 4.340 0.002 0.000 0.211 738 L C 1.540 178.429 176.870 0.032 0.000 1.089 738 L CA 1.594 56.470 54.840 0.061 0.000 0.757 738 L CB -0.663 41.416 42.059 0.034 0.000 0.899 738 L HN 0.321 nan 8.230 nan 0.000 0.434 739 N N -1.456 117.259 118.700 0.026 0.000 2.461 739 N HA -0.025 4.716 4.740 0.002 0.000 0.188 739 N C 0.077 175.603 175.510 0.025 0.000 1.134 739 N CA 0.196 53.262 53.050 0.027 0.000 0.878 739 N CB 0.155 38.659 38.487 0.028 0.000 0.972 739 N HN 0.137 nan 8.380 nan 0.000 0.456 740 T N 0.328 114.895 114.554 0.021 0.000 2.897 740 T HA -0.033 4.319 4.350 0.002 0.000 0.294 740 T C -0.072 174.654 174.700 0.043 0.000 1.004 740 T CA -0.431 61.690 62.100 0.035 0.000 1.106 740 T CB 0.576 69.454 68.868 0.017 0.000 0.949 740 T HN 0.221 nan 8.240 nan 0.000 0.520 741 H N 1.399 120.469 119.070 -0.000 0.000 3.140 741 H HA 0.021 4.578 4.556 0.002 0.000 0.316 741 H C 1.454 176.785 175.328 0.004 0.000 0.986 741 H CA 1.927 57.976 56.048 0.001 0.000 1.397 741 H CB -0.074 29.688 29.762 -0.001 0.000 1.377 741 H HN 1.030 nan 8.280 nan 0.000 0.585 742 G N 3.078 111.474 108.800 -0.673 0.000 2.179 742 G HA2 -0.294 3.668 3.960 0.002 0.000 0.260 742 G HA3 -0.294 3.668 3.960 0.002 0.000 0.260 742 G C 0.968 175.782 174.900 -0.144 0.000 0.977 742 G CA 0.364 45.234 45.100 -0.383 0.000 0.641 742 G HN 0.678 nan 8.290 nan 0.000 0.533 743 C N 0.146 119.390 119.300 -0.093 0.000 3.336 743 C HA 0.390 4.851 4.460 0.002 0.000 0.291 743 C C 0.961 175.934 174.990 -0.029 0.000 1.363 743 C CA -0.440 58.585 59.018 0.012 0.000 1.737 743 C CB -0.421 27.360 27.740 0.068 0.000 2.274 743 C HN 0.547 nan 8.230 nan 0.000 0.663 744 N N 2.493 121.130 118.700 -0.105 0.000 2.663 744 N HA 0.146 4.887 4.740 0.002 0.000 0.250 744 N C 1.061 176.402 175.510 -0.282 0.000 1.129 744 N CA -0.210 52.737 53.050 -0.171 0.000 0.995 744 N CB 0.010 38.449 38.487 -0.080 0.000 1.324 744 N HN 0.640 nan 8.380 nan 0.000 0.512 745 I N -1.164 119.051 120.570 -0.592 0.000 2.700 745 I HA -0.099 4.072 4.170 0.002 0.000 0.261 745 I C 0.178 175.954 176.117 -0.569 0.000 1.219 745 I CA 1.170 62.085 61.300 -0.641 0.000 1.463 745 I CB -0.316 37.146 38.000 -0.897 0.000 1.092 745 I HN 0.075 nan 8.210 nan 0.000 0.452 746 F N 2.136 121.851 119.950 -0.393 0.000 2.695 746 F HA 0.124 4.652 4.527 0.002 0.000 0.303 746 F C 1.659 177.228 175.800 -0.385 0.000 1.091 746 F CA -0.745 56.773 58.000 -0.803 0.000 1.300 746 F CB -0.740 37.817 39.000 -0.739 0.000 1.071 746 F HN 0.233 nan 8.300 nan 0.000 0.578 747 D N -0.608 119.770 120.400 -0.037 0.000 2.350 747 D HA -0.208 4.433 4.640 0.002 0.000 0.216 747 D C 1.665 177.988 176.300 0.037 0.000 0.968 747 D CA 1.284 55.245 54.000 -0.065 0.000 0.894 747 D CB -1.089 39.670 40.800 -0.067 0.000 0.909 747 D HN 0.476 nan 8.370 nan 0.000 0.520 748 H N -1.549 117.607 119.070 0.144 0.000 2.553 748 H HA 0.117 4.675 4.556 0.002 0.000 0.265 748 H C -0.004 175.548 175.328 0.373 0.000 0.964 748 H CA -0.550 55.627 56.048 0.215 0.000 1.156 748 H CB -0.633 29.258 29.762 0.214 0.000 1.411 748 H HN -0.075 nan 8.280 nan 0.000 0.558 749 F N 3.562 123.299 119.950 -0.356 0.000 2.545 749 F HA 0.064 4.592 4.527 0.002 0.000 0.348 749 F C 1.409 177.205 175.800 -0.006 0.000 1.163 749 F CA -0.487 57.428 58.000 -0.140 0.000 1.331 749 F CB 0.588 39.577 39.000 -0.019 0.000 1.138 749 F HN 0.141 nan 8.300 nan 0.000 0.602 750 S N 2.807 118.606 115.700 0.164 0.000 2.566 750 S HA 0.112 4.583 4.470 0.002 0.000 0.280 750 S C 1.358 176.057 174.600 0.165 0.000 1.343 750 S CA -0.570 57.700 58.200 0.118 0.000 1.036 750 S CB 0.511 63.749 63.200 0.063 0.000 0.866 750 S HN 0.659 nan 8.310 nan 0.000 0.526 751 R N 1.527 122.096 120.500 0.114 0.000 2.113 751 R HA -0.154 4.187 4.340 0.002 0.000 0.244 751 R C 2.308 178.704 176.300 0.161 0.000 1.142 751 R CA 2.132 58.312 56.100 0.132 0.000 0.953 751 R CB -0.381 29.968 30.300 0.081 0.000 0.860 751 R HN 0.702 nan 8.270 nan 0.000 0.438 752 K N 0.197 120.663 120.400 0.110 0.000 2.032 752 K HA -0.153 4.168 4.320 0.002 0.000 0.209 752 K C 1.640 178.297 176.600 0.096 0.000 1.048 752 K CA 1.527 57.866 56.287 0.085 0.000 0.927 752 K CB -0.181 32.349 32.500 0.051 0.000 0.712 752 K HN 0.195 nan 8.250 nan 0.000 0.441 753 D N 0.070 120.539 120.400 0.114 0.000 2.144 753 D HA -0.145 4.496 4.640 0.002 0.000 0.200 753 D C 1.785 178.231 176.300 0.243 0.000 0.978 753 D CA 0.838 54.909 54.000 0.119 0.000 0.833 753 D CB -0.334 40.460 40.800 -0.010 0.000 0.961 753 D HN 0.173 nan 8.370 nan 0.000 0.470 754 Y N 1.482 121.896 120.300 0.189 0.000 2.145 754 Y HA -0.261 4.290 4.550 0.002 0.000 0.286 754 Y C 2.409 178.306 175.900 -0.005 0.000 1.145 754 Y CA 1.764 59.911 58.100 0.078 0.000 1.148 754 Y CB -0.235 38.271 38.460 0.077 0.000 0.981 754 Y HN -0.134 nan 8.280 nan 0.000 0.507 755 Q N 0.546 120.400 119.800 0.089 0.000 2.084 755 Q HA -0.199 4.142 4.340 0.002 0.000 0.202 755 Q C 2.390 178.343 176.000 -0.079 0.000 0.978 755 Q CA 2.028 57.827 55.803 -0.007 0.000 0.844 755 Q CB -0.373 28.407 28.738 0.070 0.000 0.898 755 Q HN 0.395 nan 8.270 nan 0.000 0.426 756 R N -0.897 119.572 120.500 -0.051 0.000 2.091 756 R HA -0.091 4.250 4.340 0.002 0.000 0.238 756 R C 1.946 178.158 176.300 -0.147 0.000 1.136 756 R CA 1.765 57.825 56.100 -0.068 0.000 0.959 756 R CB -0.229 30.052 30.300 -0.033 0.000 0.856 756 R HN 0.291 nan 8.270 nan 0.000 0.437 757 M N 0.049 119.495 119.600 -0.257 0.000 2.086 757 M HA -0.120 4.361 4.480 0.002 0.000 0.261 757 M C 2.191 178.286 176.300 -0.342 0.000 1.067 757 M CA 1.520 56.549 55.300 -0.452 0.000 1.116 757 M CB -0.888 31.124 32.600 -0.980 0.000 1.348 757 M HN 0.229 nan 8.290 nan 0.000 0.407 758 L N -0.260 120.762 121.223 -0.334 0.000 2.012 758 L HA -0.262 4.080 4.340 0.002 0.000 0.210 758 L C 2.129 178.979 176.870 -0.034 0.000 1.073 758 L CA 1.268 56.032 54.840 -0.126 0.000 0.748 758 L CB -0.965 41.014 42.059 -0.134 0.000 0.891 758 L HN 0.273 nan 8.230 nan 0.000 0.431 759 D N 0.131 120.479 120.400 -0.086 0.000 2.117 759 D HA -0.142 4.499 4.640 0.002 0.000 0.197 759 D C 2.413 178.654 176.300 -0.098 0.000 0.987 759 D CA 1.089 55.035 54.000 -0.090 0.000 0.829 759 D CB -0.138 40.624 40.800 -0.063 0.000 0.961 759 D HN 0.252 nan 8.370 nan 0.000 0.460 760 L N 0.076 121.249 121.223 -0.083 0.000 1.994 760 L HA -0.148 4.193 4.340 0.002 0.000 0.208 760 L C 2.681 179.521 176.870 -0.050 0.000 1.071 760 L CA 0.950 55.754 54.840 -0.059 0.000 0.745 760 L CB -0.320 41.701 42.059 -0.063 0.000 0.892 760 L HN 0.012 nan 8.230 nan 0.000 0.431 761 M N -0.988 118.595 119.600 -0.029 0.000 2.108 761 M HA -0.263 4.219 4.480 0.002 0.000 0.261 761 M C 2.496 178.807 176.300 0.018 0.000 1.066 761 M CA 1.695 57.040 55.300 0.075 0.000 1.107 761 M CB -0.494 32.224 32.600 0.196 0.000 1.356 761 M HN 0.177 nan 8.290 nan 0.000 0.406 762 R N 0.471 120.832 120.500 -0.231 0.000 2.070 762 R HA -0.207 4.134 4.340 0.002 0.000 0.233 762 R C 1.722 177.782 176.300 -0.399 0.000 1.137 762 R CA 2.338 57.948 56.100 -0.817 0.000 0.945 762 R CB -0.299 29.412 30.300 -0.983 0.000 0.845 762 R HN 0.273 nan 8.270 nan 0.000 0.430 763 D N -0.220 120.038 120.400 -0.237 0.000 2.144 763 D HA -0.111 4.530 4.640 0.002 0.000 0.199 763 D C 1.860 178.092 176.300 -0.113 0.000 0.984 763 D CA 1.238 55.145 54.000 -0.155 0.000 0.834 763 D CB 0.081 40.834 40.800 -0.077 0.000 0.955 763 D HN 0.309 nan 8.370 nan 0.000 0.465 764 I N -0.096 120.441 120.570 -0.056 0.000 2.333 764 I HA -0.141 4.030 4.170 0.002 0.000 0.246 764 I C 2.153 178.275 176.117 0.007 0.000 1.106 764 I CA 0.526 61.823 61.300 -0.005 0.000 1.411 764 I CB -0.059 37.959 38.000 0.032 0.000 1.082 764 I HN 0.076 nan 8.210 nan 0.000 0.420 765 I N 0.505 121.096 120.570 0.034 0.000 2.252 765 I HA -0.283 3.888 4.170 0.002 0.000 0.245 765 I C 2.401 178.549 176.117 0.051 0.000 1.102 765 I CA 1.376 62.747 61.300 0.117 0.000 1.385 765 I CB -0.238 37.895 38.000 0.222 0.000 1.064 765 I HN 0.198 nan 8.210 nan 0.000 0.414 766 L N 0.621 121.796 121.223 -0.081 0.000 2.191 766 L HA -0.189 4.152 4.340 0.002 0.000 0.212 766 L C 2.650 179.363 176.870 -0.261 0.000 1.103 766 L CA 0.996 55.745 54.840 -0.153 0.000 0.769 766 L CB -0.528 41.395 42.059 -0.227 0.000 0.908 766 L HN 0.255 nan 8.230 nan 0.000 0.438 767 A N -0.406 122.245 122.820 -0.281 0.000 2.168 767 A HA -0.136 4.185 4.320 0.002 0.000 0.215 767 A C 2.242 179.841 177.584 0.024 0.000 1.152 767 A CA 1.537 53.403 52.037 -0.286 0.000 0.716 767 A CB -0.686 18.266 19.000 -0.080 0.000 0.794 767 A HN 0.512 nan 8.150 nan 0.000 0.465 768 T N -2.412 112.182 114.554 0.067 0.000 3.118 768 T HA -0.018 4.333 4.350 0.002 0.000 0.260 768 T C 0.501 175.327 174.700 0.210 0.000 1.139 768 T CA 0.453 62.652 62.100 0.165 0.000 1.085 768 T CB -0.408 68.616 68.868 0.260 0.000 0.934 768 T HN 0.295 nan 8.240 nan 0.000 0.518 769 D N 1.006 121.511 120.400 0.176 0.000 2.371 769 D HA 0.122 4.763 4.640 0.002 0.000 0.256 769 D C 1.067 177.514 176.300 0.244 0.000 1.193 769 D CA -0.373 53.746 54.000 0.199 0.000 0.881 769 D CB 0.608 41.503 40.800 0.159 0.000 1.143 769 D HN 0.190 nan 8.370 nan 0.000 0.473 770 L N 3.490 124.854 121.223 0.235 0.000 2.275 770 L HA -0.147 4.194 4.340 0.002 0.000 0.215 770 L C 2.329 179.342 176.870 0.239 0.000 1.119 770 L CA 0.923 55.918 54.840 0.258 0.000 0.790 770 L CB -0.181 42.023 42.059 0.241 0.000 0.919 770 L HN 0.511 nan 8.230 nan 0.000 0.443 771 A N -0.803 122.131 122.820 0.190 0.000 1.940 771 A HA -0.287 4.034 4.320 0.002 0.000 0.219 771 A C 2.272 179.949 177.584 0.154 0.000 1.176 771 A CA 1.740 53.863 52.037 0.144 0.000 0.631 771 A CB -0.786 18.283 19.000 0.116 0.000 0.814 771 A HN 0.512 nan 8.150 nan 0.000 0.446 772 H N -1.210 117.926 119.070 0.110 0.000 2.326 772 H HA -0.199 4.358 4.556 0.002 0.000 0.301 772 H C 2.091 177.493 175.328 0.122 0.000 1.081 772 H CA 2.184 58.291 56.048 0.099 0.000 1.334 772 H CB -0.441 29.381 29.762 0.099 0.000 1.385 772 H HN 0.708 nan 8.280 nan 0.000 0.504 773 H N 0.700 119.904 119.070 0.222 0.000 2.353 773 H HA -0.115 4.442 4.556 0.002 0.000 0.298 773 H C 2.564 177.952 175.328 0.099 0.000 1.103 773 H CA 2.099 58.242 56.048 0.158 0.000 1.293 773 H CB -0.483 29.374 29.762 0.158 0.000 1.372 773 H HN 0.294 nan 8.280 nan 0.000 0.501 774 L N -0.326 120.860 121.223 -0.062 0.000 2.141 774 L HA -0.115 4.226 4.340 0.002 0.000 0.209 774 L C 2.819 179.633 176.870 -0.092 0.000 1.094 774 L CA 1.216 55.977 54.840 -0.131 0.000 0.763 774 L CB -0.318 41.727 42.059 -0.023 0.000 0.908 774 L HN 0.275 nan 8.230 nan 0.000 0.437 775 R N 0.414 120.859 120.500 -0.091 0.000 2.075 775 R HA -0.105 4.236 4.340 0.002 0.000 0.232 775 R C 2.123 178.344 176.300 -0.131 0.000 1.126 775 R CA 1.638 57.677 56.100 -0.103 0.000 0.963 775 R CB -0.299 29.922 30.300 -0.131 0.000 0.858 775 R HN 0.479 nan 8.270 nan 0.000 0.435 776 I N -2.643 117.806 120.570 -0.202 0.000 3.793 776 I HA 0.051 4.222 4.170 0.002 0.000 0.315 776 I C 1.667 177.718 176.117 -0.111 0.000 1.275 776 I CA 0.244 61.447 61.300 -0.161 0.000 1.214 776 I CB -0.159 37.725 38.000 -0.193 0.000 1.018 776 I HN -0.111 nan 8.210 nan 0.000 0.439 777 F N 2.872 122.654 119.950 -0.280 0.000 2.126 777 F HA -0.179 4.350 4.527 0.003 0.000 0.299 777 F C 2.255 177.973 175.800 -0.137 0.000 1.096 777 F CA 1.825 59.658 58.000 -0.279 0.000 1.255 777 F CB -0.201 38.612 39.000 -0.311 0.000 0.997 777 F HN -0.039 nan 8.300 nan 0.000 0.479 778 K N -0.204 120.135 120.400 -0.102 0.000 2.097 778 K HA -0.177 4.144 4.320 0.002 0.000 0.206 778 K C 1.725 178.209 176.600 -0.193 0.000 1.049 778 K CA 1.576 57.767 56.287 -0.159 0.000 0.933 778 K CB -0.277 32.198 32.500 -0.041 0.000 0.717 778 K HN 0.257 nan 8.250 nan 0.000 0.442 779 D N 0.818 121.128 120.400 -0.151 0.000 2.123 779 D HA -0.077 4.564 4.640 0.002 0.000 0.200 779 D C 1.903 178.109 176.300 -0.157 0.000 0.976 779 D CA 0.830 54.762 54.000 -0.113 0.000 0.831 779 D CB -0.108 40.650 40.800 -0.070 0.000 0.974 779 D HN 0.083 nan 8.370 nan 0.000 0.469 780 L N 0.640 121.738 121.223 -0.209 0.000 2.012 780 L HA -0.228 4.113 4.340 0.002 0.000 0.210 780 L C 2.547 179.231 176.870 -0.310 0.000 1.073 780 L CA 1.286 55.986 54.840 -0.233 0.000 0.748 780 L CB -0.452 41.471 42.059 -0.227 0.000 0.891 780 L HN 0.035 nan 8.230 nan 0.000 0.431 781 Q N -0.135 119.387 119.800 -0.464 0.000 2.096 781 Q HA -0.284 4.057 4.340 0.002 0.000 0.204 781 Q C 2.226 178.093 176.000 -0.221 0.000 0.982 781 Q CA 1.796 57.369 55.803 -0.384 0.000 0.850 781 Q CB -0.125 28.353 28.738 -0.434 0.000 0.901 781 Q HN 0.276 nan 8.270 nan 0.000 0.422 782 K N 0.974 121.265 120.400 -0.182 0.000 2.026 782 K HA -0.153 4.169 4.320 0.002 0.000 0.208 782 K C 1.991 178.522 176.600 -0.115 0.000 1.048 782 K CA 1.333 57.553 56.287 -0.112 0.000 0.929 782 K CB -0.177 32.279 32.500 -0.073 0.000 0.713 782 K HN 0.156 nan 8.250 nan 0.000 0.439 783 M N -0.268 119.229 119.600 -0.172 0.000 2.080 783 M HA -0.171 4.310 4.480 0.002 0.000 0.260 783 M C 1.955 178.107 176.300 -0.247 0.000 1.068 783 M CA 2.099 57.210 55.300 -0.316 0.000 1.109 783 M CB -0.190 32.129 32.600 -0.468 0.000 1.342 783 M HN 0.238 nan 8.290 nan 0.000 0.405 784 A N -0.008 122.696 122.820 -0.193 0.000 1.933 784 A HA -0.192 4.129 4.320 0.002 0.000 0.218 784 A C 1.814 179.336 177.584 -0.102 0.000 1.175 784 A CA 1.969 53.921 52.037 -0.141 0.000 0.628 784 A CB -0.774 18.147 19.000 -0.132 0.000 0.814 784 A HN 0.706 nan 8.150 nan 0.000 0.444 785 E N -0.368 119.774 120.200 -0.097 0.000 2.051 785 E HA -0.139 4.212 4.350 0.002 0.000 0.192 785 E C 1.988 178.561 176.600 -0.044 0.000 0.991 785 E CA 1.744 58.105 56.400 -0.065 0.000 0.799 785 E CB -0.258 29.406 29.700 -0.061 0.000 0.748 785 E HN 0.632 nan 8.360 nan 0.000 0.449 786 V N -2.451 117.440 119.914 -0.038 0.000 3.129 786 V HA 0.283 4.404 4.120 0.002 0.000 0.259 786 V C 0.857 176.949 176.094 -0.004 0.000 1.116 786 V CA 0.373 62.667 62.300 -0.010 0.000 1.127 786 V CB -0.668 31.166 31.823 0.018 0.000 0.742 786 V HN 0.259 nan 8.190 nan 0.000 0.474 787 G N -0.551 108.232 108.800 -0.028 0.000 2.719 787 G HA2 -0.235 3.726 3.960 0.002 0.000 0.686 787 G HA3 -0.235 3.726 3.960 0.002 0.000 0.686 787 G C -0.753 174.136 174.900 -0.019 0.000 1.201 787 G CA -0.226 44.860 45.100 -0.024 0.000 0.768 787 G HN 0.929 nan 8.290 nan 0.000 0.629 788 Y N 1.797 121.949 120.300 -0.247 0.000 2.632 788 Y HA 0.373 4.923 4.550 0.000 0.000 0.329 788 Y C 0.584 176.395 175.900 -0.149 0.000 1.174 788 Y CA 0.775 58.660 58.100 -0.357 0.000 1.469 788 Y CB 0.927 38.897 38.460 -0.817 0.000 1.242 788 Y HN 0.575 nan 8.280 nan 0.000 0.540 789 D N 6.349 126.570 120.400 -0.297 0.000 2.454 789 D HA 0.197 4.839 4.640 0.002 0.000 0.225 789 D C 0.747 176.726 176.300 -0.535 0.000 1.081 789 D CA -0.302 53.509 54.000 -0.315 0.000 0.864 789 D CB 0.616 41.225 40.800 -0.318 0.000 1.040 789 D HN 0.741 nan 8.370 nan 0.000 0.517 790 R N 2.283 122.608 120.500 -0.291 0.000 2.211 790 R HA -0.072 4.269 4.340 0.002 0.000 0.240 790 R C 0.963 177.324 176.300 0.101 0.000 1.144 790 R CA 0.847 56.934 56.100 -0.021 0.000 0.992 790 R CB 0.133 30.544 30.300 0.185 0.000 0.869 790 R HN 0.427 nan 8.270 nan 0.000 0.462 791 N N 0.597 119.277 118.700 -0.033 0.000 2.270 791 N HA -0.042 4.699 4.740 0.002 0.000 0.198 791 N C -0.357 175.096 175.510 -0.094 0.000 1.117 791 N CA 0.096 53.125 53.050 -0.035 0.000 0.845 791 N CB 0.256 38.716 38.487 -0.044 0.000 0.980 791 N HN 0.109 nan 8.380 nan 0.000 0.486 792 N N 1.399 120.011 118.700 -0.147 0.000 2.469 792 N HA 0.138 4.879 4.740 0.002 0.000 0.253 792 N C 0.604 176.085 175.510 -0.050 0.000 0.970 792 N CA -0.139 52.775 53.050 -0.227 0.000 0.940 792 N CB 1.143 39.271 38.487 -0.598 0.000 1.128 792 N HN -0.108 nan 8.380 nan 0.000 0.503 793 K N 1.894 122.260 120.400 -0.057 0.000 2.148 793 K HA -0.128 4.193 4.320 0.002 0.000 0.204 793 K C 1.487 178.129 176.600 0.070 0.000 1.050 793 K CA 0.905 57.183 56.287 -0.015 0.000 0.942 793 K CB 0.252 32.714 32.500 -0.065 0.000 0.724 793 K HN 0.618 nan 8.250 nan 0.000 0.446 794 Q N 0.477 120.293 119.800 0.026 0.000 2.119 794 Q HA -0.190 4.152 4.340 0.002 0.000 0.201 794 Q C 1.675 177.782 176.000 0.178 0.000 0.972 794 Q CA 1.434 57.285 55.803 0.080 0.000 0.847 794 Q CB -0.001 28.765 28.738 0.047 0.000 0.903 794 Q HN 0.574 nan 8.270 nan 0.000 0.433 795 H N -1.131 117.920 119.070 -0.031 0.000 2.387 795 H HA -0.139 4.417 4.556 0.001 0.000 0.299 795 H C 2.073 177.448 175.328 0.080 0.000 1.099 795 H CA 1.130 57.126 56.048 -0.087 0.000 1.315 795 H CB 0.075 29.563 29.762 -0.457 0.000 1.380 795 H HN 0.441 nan 8.280 nan 0.000 0.513 796 H N 0.193 119.358 119.070 0.158 0.000 2.321 796 H HA -0.109 4.447 4.556 0.001 0.000 0.300 796 H C 2.577 178.017 175.328 0.187 0.000 1.087 796 H CA 0.929 57.115 56.048 0.229 0.000 1.319 796 H CB 0.114 29.970 29.762 0.156 0.000 1.379 796 H HN 0.246 nan 8.280 nan 0.000 0.501 797 R N 1.341 121.998 120.500 0.262 0.000 2.081 797 R HA -0.105 4.236 4.340 0.002 0.000 0.235 797 R C 2.428 178.829 176.300 0.168 0.000 1.131 797 R CA 0.905 57.112 56.100 0.178 0.000 0.960 797 R CB -0.439 29.941 30.300 0.133 0.000 0.856 797 R HN 0.286 nan 8.270 nan 0.000 0.436 798 L N 0.754 122.073 121.223 0.161 0.000 2.056 798 L HA -0.195 4.146 4.340 0.002 0.000 0.207 798 L C 2.568 179.518 176.870 0.133 0.000 1.078 798 L CA 0.594 55.510 54.840 0.127 0.000 0.749 798 L CB -0.470 41.631 42.059 0.071 0.000 0.901 798 L HN 0.204 nan 8.230 nan 0.000 0.433 799 L N -0.087 121.232 121.223 0.158 0.000 2.046 799 L HA -0.190 4.151 4.340 0.002 0.000 0.208 799 L C 2.308 179.274 176.870 0.160 0.000 1.077 799 L CA 1.689 56.617 54.840 0.146 0.000 0.747 799 L CB -0.452 41.685 42.059 0.130 0.000 0.896 799 L HN 0.094 nan 8.230 nan 0.000 0.432 800 L N -1.506 119.820 121.223 0.171 0.000 2.042 800 L HA -0.305 4.037 4.340 0.002 0.000 0.210 800 L C 2.624 179.577 176.870 0.137 0.000 1.076 800 L CA 1.508 56.441 54.840 0.156 0.000 0.749 800 L CB -0.732 41.417 42.059 0.150 0.000 0.893 800 L HN 0.402 nan 8.230 nan 0.000 0.432 801 C N -0.718 118.671 119.300 0.148 0.000 2.432 801 C HA -0.182 4.279 4.460 0.002 0.000 0.277 801 C C 2.701 177.785 174.990 0.157 0.000 1.249 801 C CA 0.534 59.650 59.018 0.163 0.000 1.725 801 C CB -0.775 27.104 27.740 0.232 0.000 2.028 801 C HN 0.472 nan 8.230 nan 0.000 0.477 802 L N 0.660 121.976 121.223 0.155 0.000 2.042 802 L HA -0.104 4.237 4.340 0.002 0.000 0.210 802 L C 2.303 179.232 176.870 0.098 0.000 1.076 802 L CA 1.811 56.729 54.840 0.130 0.000 0.749 802 L CB -0.743 41.391 42.059 0.124 0.000 0.893 802 L HN 0.322 nan 8.230 nan 0.000 0.432 803 L N -1.588 119.713 121.223 0.129 0.000 2.083 803 L HA -0.228 4.113 4.340 0.002 0.000 0.209 803 L C 2.524 179.464 176.870 0.115 0.000 1.083 803 L CA 1.454 56.375 54.840 0.136 0.000 0.752 803 L CB -0.556 41.592 42.059 0.149 0.000 0.899 803 L HN 0.404 nan 8.230 nan 0.000 0.433 804 M N -0.212 119.440 119.600 0.087 0.000 2.099 804 M HA -0.149 4.332 4.480 0.002 0.000 0.262 804 M C 2.201 178.503 176.300 0.003 0.000 1.067 804 M CA 2.040 57.363 55.300 0.037 0.000 1.124 804 M CB -0.638 31.982 32.600 0.035 0.000 1.353 804 M HN 0.031 nan 8.290 nan 0.000 0.410 805 T N -0.131 114.426 114.554 0.005 0.000 2.759 805 T HA -0.105 4.246 4.350 0.002 0.000 0.269 805 T C 1.931 176.573 174.700 -0.097 0.000 1.042 805 T CA 1.778 63.838 62.100 -0.066 0.000 1.140 805 T CB -0.439 68.329 68.868 -0.167 0.000 0.864 805 T HN 0.441 nan 8.240 nan 0.000 0.455 806 S N 0.340 115.996 115.700 -0.074 0.000 2.382 806 S HA -0.109 4.362 4.470 0.002 0.000 0.228 806 S C 2.401 177.044 174.600 0.073 0.000 1.027 806 S CA 0.868 59.031 58.200 -0.061 0.000 0.991 806 S CB -0.496 62.773 63.200 0.115 0.000 0.823 806 S HN 0.607 nan 8.310 nan 0.000 0.469 807 C N 1.039 120.414 119.300 0.126 0.000 2.466 807 C HA 0.008 4.470 4.460 0.002 0.000 0.278 807 C C 2.505 177.450 174.990 -0.075 0.000 1.288 807 C CA 0.211 59.294 59.018 0.108 0.000 1.722 807 C CB -1.081 26.745 27.740 0.144 0.000 2.017 807 C HN 0.542 nan 8.230 nan 0.000 0.488 808 D N 0.642 121.012 120.400 -0.051 0.000 2.178 808 D HA -0.038 4.603 4.640 0.002 0.000 0.202 808 D C 1.634 178.028 176.300 0.157 0.000 0.974 808 D CA 0.979 55.002 54.000 0.040 0.000 0.841 808 D CB -0.104 40.739 40.800 0.072 0.000 0.953 808 D HN 0.423 nan 8.370 nan 0.000 0.478 809 L N 0.346 121.622 121.223 0.089 0.000 2.628 809 L HA 0.103 4.444 4.340 0.002 0.000 0.229 809 L C 1.852 178.763 176.870 0.069 0.000 1.137 809 L CA 0.149 55.086 54.840 0.162 0.000 0.909 809 L CB 0.053 42.246 42.059 0.224 0.000 1.137 809 L HN -0.023 nan 8.230 nan 0.000 0.470 810 S N -1.970 113.626 115.700 -0.174 0.000 2.507 810 S HA -0.132 4.339 4.470 0.002 0.000 0.235 810 S C 1.238 175.649 174.600 -0.315 0.000 0.988 810 S CA 0.515 58.385 58.200 -0.550 0.000 0.944 810 S CB -0.199 62.214 63.200 -1.311 0.000 0.762 810 S HN 0.364 nan 8.310 nan 0.000 0.526 811 D N 1.867 122.197 120.400 -0.117 0.000 2.263 811 D HA -0.073 4.569 4.640 0.002 0.000 0.208 811 D C 1.678 177.935 176.300 -0.073 0.000 0.971 811 D CA 0.843 54.806 54.000 -0.063 0.000 0.867 811 D CB -0.165 40.643 40.800 0.014 0.000 0.929 811 D HN 0.463 nan 8.370 nan 0.000 0.492 812 Q N -0.253 119.507 119.800 -0.065 0.000 2.482 812 Q HA -0.022 4.319 4.340 0.002 0.000 0.209 812 Q C 1.729 177.642 176.000 -0.145 0.000 0.961 812 Q CA 0.628 56.405 55.803 -0.044 0.000 0.945 812 Q CB -0.192 28.579 28.738 0.055 0.000 1.012 812 Q HN 0.412 nan 8.270 nan 0.000 0.515 813 T N -2.999 111.411 114.554 -0.240 0.000 3.069 813 T HA 0.173 4.524 4.350 0.002 0.000 0.252 813 T C 0.815 175.447 174.700 -0.113 0.000 1.053 813 T CA -0.350 61.579 62.100 -0.285 0.000 0.964 813 T CB 0.471 69.093 68.868 -0.410 0.000 1.005 813 T HN -0.150 nan 8.240 nan 0.000 0.532 814 K N 1.456 121.816 120.400 -0.066 0.000 2.842 814 K HA 0.641 4.962 4.320 0.002 0.000 0.310 814 K C 1.058 177.660 176.600 0.004 0.000 0.992 814 K CA -0.401 55.876 56.287 -0.017 0.000 1.207 814 K CB -0.543 31.936 32.500 -0.034 0.000 1.478 814 K HN 0.250 nan 8.250 nan 0.000 0.601 815 G N -0.714 108.088 108.800 0.004 0.000 2.535 815 G HA2 0.047 4.008 3.960 0.002 0.000 0.303 815 G HA3 0.047 4.008 3.960 0.002 0.000 0.303 815 G C 0.551 175.471 174.900 0.035 0.000 1.237 815 G CA -0.604 44.524 45.100 0.046 0.000 0.986 815 G HN 0.676 nan 8.290 nan 0.000 0.494 816 W N 0.214 121.416 121.300 -0.164 0.000 2.304 816 W HA -0.217 4.444 4.660 0.001 0.000 0.315 816 W C 1.976 178.344 176.519 -0.252 0.000 1.233 816 W CA 1.664 58.820 57.345 -0.315 0.000 1.261 816 W CB 0.144 29.220 29.460 -0.640 0.000 1.150 816 W HN 0.464 nan 8.180 nan 0.000 0.494 817 K N -0.005 120.218 120.400 -0.294 0.000 2.063 817 K HA -0.145 4.176 4.320 0.002 0.000 0.208 817 K C 2.081 178.452 176.600 -0.382 0.000 1.048 817 K CA 2.492 58.550 56.287 -0.382 0.000 0.928 817 K CB -1.140 31.259 32.500 -0.168 0.000 0.713 817 K HN 0.030 nan 8.250 nan 0.000 0.442 818 T N -0.003 114.396 114.554 -0.259 0.000 2.777 818 T HA -0.106 4.245 4.350 0.002 0.000 0.266 818 T C 1.801 176.353 174.700 -0.248 0.000 1.040 818 T CA 1.751 63.728 62.100 -0.205 0.000 1.141 818 T CB -0.367 68.422 68.868 -0.132 0.000 0.868 818 T HN 0.272 nan 8.240 nan 0.000 0.444 819 T N 1.486 115.861 114.554 -0.298 0.000 2.684 819 T HA -0.099 4.252 4.350 0.002 0.000 0.267 819 T C 2.099 176.571 174.700 -0.380 0.000 1.036 819 T CA 1.038 62.986 62.100 -0.253 0.000 1.148 819 T CB -0.154 68.626 68.868 -0.147 0.000 0.863 819 T HN 0.242 nan 8.240 nan 0.000 0.436 820 R N 0.682 120.656 120.500 -0.877 0.000 2.070 820 R HA -0.128 4.214 4.340 0.002 0.000 0.233 820 R C 2.470 178.568 176.300 -0.335 0.000 1.137 820 R CA 1.718 57.331 56.100 -0.812 0.000 0.945 820 R CB -0.203 29.429 30.300 -1.113 0.000 0.845 820 R HN 0.110 nan 8.270 nan 0.000 0.430 821 K N 0.800 121.012 120.400 -0.312 0.000 2.057 821 K HA -0.087 4.234 4.320 0.002 0.000 0.207 821 K C 1.878 178.390 176.600 -0.146 0.000 1.049 821 K CA 1.244 57.418 56.287 -0.187 0.000 0.931 821 K CB -0.343 32.056 32.500 -0.169 0.000 0.714 821 K HN 0.115 nan 8.250 nan 0.000 0.440 822 I N 1.170 121.647 120.570 -0.155 0.000 2.286 822 I HA -0.137 4.034 4.170 0.002 0.000 0.248 822 I C 2.231 178.186 176.117 -0.270 0.000 1.115 822 I CA 1.373 62.572 61.300 -0.168 0.000 1.392 822 I CB -1.625 36.292 38.000 -0.138 0.000 1.065 822 I HN 0.235 nan 8.210 nan 0.000 0.418 823 A N 0.634 123.363 122.820 -0.151 0.000 1.908 823 A HA -0.221 4.100 4.320 0.002 0.000 0.218 823 A C 2.230 179.788 177.584 -0.044 0.000 1.181 823 A CA 1.670 53.669 52.037 -0.062 0.000 0.627 823 A CB -0.632 18.515 19.000 0.245 0.000 0.818 823 A HN 0.510 nan 8.150 nan 0.000 0.445 824 E N -0.006 120.173 120.200 -0.036 0.000 2.085 824 E HA -0.177 4.174 4.350 0.002 0.000 0.194 824 E C 1.973 178.498 176.600 -0.124 0.000 0.994 824 E CA 1.311 57.693 56.400 -0.030 0.000 0.801 824 E CB -0.361 29.320 29.700 -0.031 0.000 0.743 824 E HN 0.642 nan 8.360 nan 0.000 0.453 825 L N 0.605 121.721 121.223 -0.179 0.000 2.027 825 L HA -0.164 4.177 4.340 0.002 0.000 0.206 825 L C 2.562 179.195 176.870 -0.396 0.000 1.074 825 L CA 0.962 55.683 54.840 -0.198 0.000 0.745 825 L CB -0.442 41.564 42.059 -0.088 0.000 0.898 825 L HN 0.148 nan 8.230 nan 0.000 0.433 826 I N -1.192 118.949 120.570 -0.715 0.000 2.163 826 I HA -0.335 3.836 4.170 0.002 0.000 0.243 826 I C 2.464 177.745 176.117 -1.392 0.000 1.085 826 I CA 1.668 62.219 61.300 -1.248 0.000 1.347 826 I CB -0.327 36.671 38.000 -1.671 0.000 1.044 826 I HN 0.144 nan 8.210 nan 0.000 0.408 827 Y N 0.610 120.384 120.300 -0.877 0.000 2.263 827 Y HA -0.186 4.365 4.550 0.002 0.000 0.292 827 Y C 2.554 177.913 175.900 -0.903 0.000 1.130 827 Y CA 1.187 58.641 58.100 -1.077 0.000 1.179 827 Y CB -0.462 37.431 38.460 -0.946 0.000 0.998 827 Y HN 0.053 nan 8.280 nan 0.000 0.532 828 K N 0.712 120.918 120.400 -0.323 0.000 2.063 828 K HA -0.276 4.045 4.320 0.002 0.000 0.208 828 K C 2.055 178.601 176.600 -0.090 0.000 1.048 828 K CA 1.910 58.138 56.287 -0.099 0.000 0.928 828 K CB -0.137 32.336 32.500 -0.045 0.000 0.713 828 K HN 0.388 nan 8.250 nan 0.000 0.442 829 E N -0.574 119.514 120.200 -0.186 0.000 2.031 829 E HA -0.174 4.177 4.350 0.002 0.000 0.193 829 E C 1.911 178.552 176.600 0.069 0.000 0.994 829 E CA 1.126 57.490 56.400 -0.060 0.000 0.800 829 E CB -0.060 29.589 29.700 -0.084 0.000 0.752 829 E HN 0.204 nan 8.360 nan 0.000 0.447 830 F N 0.272 120.061 119.950 -0.269 0.000 2.069 830 F HA -0.212 4.316 4.527 0.002 0.000 0.298 830 F C 2.193 177.994 175.800 0.001 0.000 1.113 830 F CA 1.029 58.904 58.000 -0.209 0.000 1.214 830 F CB -1.136 37.639 39.000 -0.375 0.000 0.978 830 F HN 0.118 nan 8.300 nan 0.000 0.474 831 F N 0.168 120.256 119.950 0.230 0.000 2.216 831 F HA -0.140 4.389 4.527 0.002 0.000 0.300 831 F C 2.598 178.443 175.800 0.075 0.000 1.085 831 F CA 0.899 58.982 58.000 0.138 0.000 1.326 831 F CB -1.884 37.194 39.000 0.130 0.000 1.027 831 F HN -0.121 nan 8.300 nan 0.000 0.497 832 S N -0.352 115.480 115.700 0.220 0.000 2.356 832 S HA -0.272 4.199 4.470 0.002 0.000 0.223 832 S C 2.044 176.660 174.600 0.028 0.000 1.032 832 S CA 1.348 59.608 58.200 0.101 0.000 1.005 832 S CB -0.514 62.718 63.200 0.054 0.000 0.867 832 S HN 0.488 nan 8.310 nan 0.000 0.449 833 Q N 0.915 120.708 119.800 -0.012 0.000 2.045 833 Q HA -0.157 4.184 4.340 0.002 0.000 0.206 833 Q C 2.290 178.277 176.000 -0.020 0.000 0.991 833 Q CA 1.838 57.547 55.803 -0.156 0.000 0.851 833 Q CB -0.715 27.904 28.738 -0.198 0.000 0.911 833 Q HN 0.569 nan 8.270 nan 0.000 0.418 834 G N 0.444 109.301 108.800 0.094 0.000 2.440 834 G HA2 -0.293 3.668 3.960 0.002 0.000 0.218 834 G HA3 -0.293 3.668 3.960 0.002 0.000 0.218 834 G C 0.920 175.886 174.900 0.109 0.000 1.154 834 G CA 1.125 46.301 45.100 0.126 0.000 0.767 834 G HN 0.415 nan 8.290 nan 0.000 0.552 835 D N 0.540 121.002 120.400 0.103 0.000 2.117 835 D HA -0.077 4.564 4.640 0.002 0.000 0.197 835 D C 2.661 179.015 176.300 0.089 0.000 0.987 835 D CA 0.498 54.547 54.000 0.082 0.000 0.829 835 D CB -0.349 40.497 40.800 0.077 0.000 0.961 835 D HN 0.325 nan 8.370 nan 0.000 0.460 836 L N 0.714 121.992 121.223 0.091 0.000 2.046 836 L HA -0.164 4.177 4.340 0.002 0.000 0.208 836 L C 2.343 179.354 176.870 0.234 0.000 1.077 836 L CA 1.228 56.163 54.840 0.158 0.000 0.747 836 L CB -0.422 41.731 42.059 0.157 0.000 0.896 836 L HN 0.032 nan 8.230 nan 0.000 0.432 837 E N 0.298 120.650 120.200 0.253 0.000 2.047 837 E HA -0.212 4.140 4.350 0.002 0.000 0.191 837 E C 2.211 178.886 176.600 0.126 0.000 0.987 837 E CA 1.061 57.598 56.400 0.229 0.000 0.799 837 E CB -0.001 29.826 29.700 0.212 0.000 0.752 837 E HN 0.427 nan 8.360 nan 0.000 0.449 838 K N 0.585 121.046 120.400 0.102 0.000 2.063 838 K HA -0.135 4.186 4.320 0.002 0.000 0.208 838 K C 2.134 178.771 176.600 0.061 0.000 1.048 838 K CA 1.213 57.540 56.287 0.067 0.000 0.928 838 K CB -0.140 32.393 32.500 0.055 0.000 0.713 838 K HN 0.047 nan 8.250 nan 0.000 0.442 839 A N 0.950 123.814 122.820 0.074 0.000 2.067 839 A HA -0.082 4.239 4.320 0.002 0.000 0.219 839 A C 1.904 179.521 177.584 0.056 0.000 1.158 839 A CA 1.109 53.183 52.037 0.062 0.000 0.661 839 A CB -0.421 18.620 19.000 0.068 0.000 0.801 839 A HN 0.210 nan 8.150 nan 0.000 0.452 840 M N -1.190 118.451 119.600 0.067 0.000 2.659 840 M HA 0.168 4.649 4.480 0.002 0.000 0.243 840 M C 1.355 177.669 176.300 0.024 0.000 1.111 840 M CA 0.858 56.181 55.300 0.038 0.000 1.070 840 M CB 0.110 32.727 32.600 0.029 0.000 1.525 840 M HN 0.578 nan 8.290 nan 0.000 0.517 841 G N 0.600 109.418 108.800 0.031 0.000 2.157 841 G HA2 -0.201 3.760 3.960 0.002 0.000 0.239 841 G HA3 -0.201 3.760 3.960 0.002 0.000 0.239 841 G C -0.251 174.662 174.900 0.021 0.000 0.982 841 G CA -0.330 44.783 45.100 0.021 0.000 0.650 841 G HN 0.442 nan 8.290 nan 0.000 0.527 842 N N -0.171 118.548 118.700 0.031 0.000 2.489 842 N HA 0.518 5.259 4.740 0.002 0.000 0.284 842 N C 0.096 175.630 175.510 0.040 0.000 1.158 842 N CA -0.656 52.413 53.050 0.031 0.000 0.965 842 N CB 1.074 39.582 38.487 0.034 0.000 1.195 842 N HN 0.399 nan 8.380 nan 0.000 0.506 843 R N 1.849 122.370 120.500 0.034 0.000 2.198 843 R HA 0.317 4.658 4.340 0.002 0.000 0.339 843 R C -2.221 174.106 176.300 0.045 0.000 1.020 843 R CA -1.211 54.910 56.100 0.035 0.000 0.864 843 R CB 0.275 30.590 30.300 0.025 0.000 1.105 843 R HN 0.388 nan 8.270 nan 0.000 0.463 844 P HA -0.016 nan 4.420 nan 0.000 0.270 844 P C 0.114 177.442 177.300 0.047 0.000 1.223 844 P CA -0.126 63.012 63.100 0.065 0.000 0.785 844 P CB 0.502 32.252 31.700 0.084 0.000 0.923 845 M N -0.495 119.124 119.600 0.032 0.000 2.252 845 M HA 0.071 4.552 4.480 0.002 0.000 0.321 845 M C 1.272 177.600 176.300 0.047 0.000 1.070 845 M CA 0.281 55.594 55.300 0.020 0.000 1.143 845 M CB 0.360 32.949 32.600 -0.017 0.000 1.498 845 M HN 0.450 nan 8.290 nan 0.000 0.445 846 E N 2.406 122.638 120.200 0.053 0.000 2.086 846 E HA -0.260 4.091 4.350 0.002 0.000 0.200 846 E C 1.878 178.564 176.600 0.142 0.000 1.012 846 E CA 2.572 59.020 56.400 0.080 0.000 0.812 846 E CB -0.151 29.590 29.700 0.069 0.000 0.743 846 E HN 0.918 nan 8.360 nan 0.000 0.453 847 M N -1.340 118.346 119.600 0.144 0.000 2.630 847 M HA 0.005 4.486 4.480 0.002 0.000 0.254 847 M C 1.451 177.989 176.300 0.397 0.000 1.092 847 M CA 1.280 56.743 55.300 0.272 0.000 1.087 847 M CB 0.090 32.820 32.600 0.217 0.000 1.453 847 M HN 0.021 nan 8.290 nan 0.000 0.509 848 M N -0.088 119.652 119.600 0.233 0.000 2.371 848 M HA 0.198 4.679 4.480 0.002 0.000 0.246 848 M C -0.330 176.204 176.300 0.390 0.000 1.103 848 M CA -0.012 55.471 55.300 0.304 0.000 1.010 848 M CB 0.360 32.989 32.600 0.048 0.000 1.457 848 M HN 0.138 nan 8.290 nan 0.000 0.486 849 D N 1.457 122.014 120.400 0.261 0.000 2.427 849 D HA 0.132 4.773 4.640 0.002 0.000 0.226 849 D C 0.986 177.207 176.300 -0.131 0.000 1.076 849 D CA -0.215 53.835 54.000 0.083 0.000 0.849 849 D CB 0.912 41.745 40.800 0.056 0.000 1.052 849 D HN 0.315 nan 8.370 nan 0.000 0.515 850 R N 2.622 122.880 120.500 -0.403 0.000 2.285 850 R HA -0.011 4.330 4.340 0.002 0.000 0.213 850 R C 0.645 176.705 176.300 -0.400 0.000 1.068 850 R CA 0.930 56.494 56.100 -0.893 0.000 1.004 850 R CB -0.032 29.771 30.300 -0.828 0.000 0.873 850 R HN 0.362 nan 8.270 nan 0.000 0.467 851 E N 0.599 120.682 120.200 -0.196 0.000 2.442 851 E HA 0.018 4.369 4.350 0.002 0.000 0.195 851 E C 1.025 177.598 176.600 -0.045 0.000 1.030 851 E CA 0.499 56.845 56.400 -0.089 0.000 0.869 851 E CB 0.361 30.032 29.700 -0.049 0.000 0.857 851 E HN 0.397 nan 8.360 nan 0.000 0.505 852 K N -0.150 120.226 120.400 -0.039 0.000 2.504 852 K HA 0.227 4.548 4.320 0.002 0.000 0.203 852 K C 0.378 177.005 176.600 0.045 0.000 1.350 852 K CA 0.011 56.304 56.287 0.010 0.000 0.953 852 K CB 1.059 33.572 32.500 0.022 0.000 1.243 852 K HN -0.112 nan 8.250 nan 0.000 0.534 853 A N 1.689 124.532 122.820 0.039 0.000 2.491 853 A HA 0.030 4.351 4.320 0.002 0.000 0.261 853 A C -1.018 176.619 177.584 0.088 0.000 1.101 853 A CA 0.335 52.434 52.037 0.104 0.000 0.772 853 A CB -0.385 18.773 19.000 0.263 0.000 1.043 853 A HN 0.316 nan 8.150 nan 0.000 0.501 854 Y N 4.505 124.761 120.300 -0.074 0.000 2.593 854 Y HA 0.372 4.923 4.550 0.002 0.000 0.331 854 Y C 0.799 176.519 175.900 -0.300 0.000 0.986 854 Y CA -1.057 56.955 58.100 -0.146 0.000 1.262 854 Y CB 0.207 38.603 38.460 -0.106 0.000 1.098 854 Y HN 0.678 nan 8.280 nan 0.000 0.506 855 I N 6.784 126.902 120.570 -0.752 0.000 2.151 855 I HA -0.247 3.924 4.170 0.002 0.000 0.243 855 I C -0.659 174.826 176.117 -1.053 0.000 1.080 855 I CA 1.247 61.997 61.300 -0.917 0.000 1.339 855 I CB -1.118 36.419 38.000 -0.772 0.000 1.039 855 I HN 0.495 nan 8.210 nan 0.000 0.409 856 P HA -0.211 nan 4.420 nan 0.000 0.215 856 P C 1.344 178.320 177.300 -0.540 0.000 1.153 856 P CA 1.671 64.243 63.100 -0.880 0.000 0.853 856 P CB -0.202 31.028 31.700 -0.783 0.000 0.788 857 E N 0.132 120.094 120.200 -0.397 0.000 2.107 857 E HA -0.119 4.232 4.350 0.002 0.000 0.191 857 E C 1.969 178.509 176.600 -0.099 0.000 0.982 857 E CA 0.880 57.243 56.400 -0.060 0.000 0.809 857 E CB -1.148 28.665 29.700 0.189 0.000 0.756 857 E HN 0.166 nan 8.360 nan 0.000 0.459 858 L N 0.579 121.701 121.223 -0.169 0.000 2.083 858 L HA -0.175 4.166 4.340 0.002 0.000 0.209 858 L C 2.895 179.715 176.870 -0.084 0.000 1.083 858 L CA 1.132 55.935 54.840 -0.062 0.000 0.752 858 L CB -0.392 41.660 42.059 -0.013 0.000 0.899 858 L HN 0.170 nan 8.230 nan 0.000 0.433 859 Q N -0.097 119.496 119.800 -0.345 0.000 2.083 859 Q HA -0.105 4.236 4.340 0.002 0.000 0.198 859 Q C 2.379 178.222 176.000 -0.261 0.000 0.969 859 Q CA 1.494 57.025 55.803 -0.453 0.000 0.838 859 Q CB -0.180 27.802 28.738 -1.259 0.000 0.900 859 Q HN 0.532 nan 8.270 nan 0.000 0.436 860 I N 0.371 120.790 120.570 -0.251 0.000 2.208 860 I HA -0.282 3.889 4.170 0.002 0.000 0.245 860 I C 2.609 178.723 176.117 -0.005 0.000 1.097 860 I CA 1.208 62.475 61.300 -0.054 0.000 1.363 860 I CB -0.320 37.683 38.000 0.004 0.000 1.051 860 I HN 0.119 nan 8.210 nan 0.000 0.413 861 S N 0.391 116.122 115.700 0.052 0.000 2.368 861 S HA -0.228 4.243 4.470 0.002 0.000 0.225 861 S C 2.070 176.763 174.600 0.156 0.000 1.030 861 S CA 1.347 59.650 58.200 0.173 0.000 0.999 861 S CB -0.432 62.893 63.200 0.208 0.000 0.844 861 S HN 0.432 nan 8.310 nan 0.000 0.459 862 F N 1.871 121.828 119.950 0.012 0.000 2.134 862 F HA -0.003 4.526 4.527 0.002 0.000 0.299 862 F C 2.133 177.930 175.800 -0.006 0.000 1.097 862 F CA 1.742 59.752 58.000 0.015 0.000 1.264 862 F CB -0.386 38.608 39.000 -0.011 0.000 1.001 862 F HN 0.223 nan 8.300 nan 0.000 0.479 863 M N -0.333 119.318 119.600 0.085 0.000 2.086 863 M HA -0.208 4.273 4.480 0.002 0.000 0.261 863 M C 2.266 178.485 176.300 -0.135 0.000 1.067 863 M CA 2.103 57.402 55.300 -0.001 0.000 1.116 863 M CB -0.675 31.984 32.600 0.098 0.000 1.348 863 M HN 0.216 nan 8.290 nan 0.000 0.407 864 E N -0.513 119.551 120.200 -0.226 0.000 2.072 864 E HA -0.167 4.184 4.350 0.002 0.000 0.190 864 E C 1.659 177.957 176.600 -0.503 0.000 0.982 864 E CA 0.920 57.074 56.400 -0.411 0.000 0.803 864 E CB 0.251 29.582 29.700 -0.615 0.000 0.755 864 E HN 0.551 nan 8.360 nan 0.000 0.453 865 H N -1.434 117.584 119.070 -0.086 0.000 2.648 865 H HA 0.208 4.765 4.556 0.002 0.000 0.265 865 H C 1.379 176.575 175.328 -0.220 0.000 0.961 865 H CA 0.380 56.355 56.048 -0.122 0.000 1.185 865 H CB 0.870 30.578 29.762 -0.090 0.000 1.449 865 H HN 0.223 nan 8.280 nan 0.000 0.523 866 I N -0.628 119.777 120.570 -0.275 0.000 3.623 866 I HA 0.120 4.291 4.170 0.002 0.000 0.253 866 I C 2.384 178.270 176.117 -0.385 0.000 1.144 866 I CA 0.679 61.733 61.300 -0.410 0.000 1.461 866 I CB -0.014 37.552 38.000 -0.724 0.000 1.575 866 I HN 0.026 nan 8.210 nan 0.000 0.445 867 A N 0.960 123.479 122.820 -0.502 0.000 1.855 867 A HA -0.165 4.156 4.320 0.002 0.000 0.215 867 A C 2.321 179.962 177.584 0.095 0.000 1.191 867 A CA 1.586 53.532 52.037 -0.153 0.000 0.613 867 A CB -0.695 18.322 19.000 0.027 0.000 0.829 867 A HN 0.300 nan 8.150 nan 0.000 0.442 868 M N -0.564 119.083 119.600 0.078 0.000 2.089 868 M HA -0.157 4.324 4.480 0.002 0.000 0.257 868 M C -0.584 175.909 176.300 0.321 0.000 1.071 868 M CA 2.278 57.704 55.300 0.211 0.000 1.096 868 M CB -1.337 31.314 32.600 0.085 0.000 1.330 868 M HN 0.199 nan 8.290 nan 0.000 0.403 869 P HA -0.104 nan 4.420 nan 0.000 0.218 869 P C 1.313 178.775 177.300 0.269 0.000 1.149 869 P CA 1.262 64.514 63.100 0.253 0.000 0.817 869 P CB -0.120 31.684 31.700 0.175 0.000 0.785 870 I N -2.370 118.279 120.570 0.133 0.000 2.163 870 I HA -0.263 3.908 4.170 0.002 0.000 0.240 870 I C 2.028 178.073 176.117 -0.119 0.000 1.081 870 I CA 1.570 62.843 61.300 -0.045 0.000 1.353 870 I CB -0.636 37.156 38.000 -0.347 0.000 1.054 870 I HN -0.068 nan 8.210 nan 0.000 0.407 871 Y N 0.619 121.028 120.300 0.181 0.000 2.373 871 Y HA -0.148 4.403 4.550 0.001 0.000 0.293 871 Y C 2.484 178.509 175.900 0.209 0.000 1.129 871 Y CA 1.003 59.228 58.100 0.208 0.000 1.226 871 Y CB -0.410 38.171 38.460 0.203 0.000 1.000 871 Y HN 0.064 nan 8.280 nan 0.000 0.549 872 K N 0.623 121.193 120.400 0.284 0.000 2.025 872 K HA -0.152 4.169 4.320 0.002 0.000 0.207 872 K C 1.896 178.494 176.600 -0.003 0.000 1.049 872 K CA 1.181 57.433 56.287 -0.059 0.000 0.933 872 K CB -0.405 32.025 32.500 -0.118 0.000 0.714 872 K HN 0.323 nan 8.250 nan 0.000 0.438 873 L N 0.958 122.215 121.223 0.058 0.000 2.042 873 L HA -0.229 4.112 4.340 0.002 0.000 0.210 873 L C 2.565 179.468 176.870 0.055 0.000 1.076 873 L CA 0.692 55.547 54.840 0.025 0.000 0.749 873 L CB -0.415 41.662 42.059 0.030 0.000 0.893 873 L HN 0.223 nan 8.230 nan 0.000 0.432 874 L N -0.232 121.061 121.223 0.117 0.000 2.042 874 L HA -0.278 4.063 4.340 0.002 0.000 0.210 874 L C 2.654 179.669 176.870 0.242 0.000 1.076 874 L CA 1.794 56.767 54.840 0.222 0.000 0.749 874 L CB -0.573 41.636 42.059 0.249 0.000 0.893 874 L HN 0.302 nan 8.230 nan 0.000 0.432 875 Q N -1.006 118.890 119.800 0.160 0.000 2.124 875 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 875 Q C 1.664 177.690 176.000 0.044 0.000 0.977 875 Q CA 1.832 57.699 55.803 0.106 0.000 0.850 875 Q CB -0.055 28.709 28.738 0.042 0.000 0.901 875 Q HN 0.544 nan 8.270 nan 0.000 0.429 876 D N 0.571 120.969 120.400 -0.003 0.000 2.104 876 D HA -0.162 4.479 4.640 0.002 0.000 0.194 876 D C 1.979 178.248 176.300 -0.051 0.000 0.994 876 D CA 1.170 55.148 54.000 -0.036 0.000 0.830 876 D CB -0.173 40.593 40.800 -0.056 0.000 0.959 876 D HN 0.319 nan 8.370 nan 0.000 0.452 877 L N -1.324 119.852 121.223 -0.078 0.000 2.131 877 L HA 0.010 4.351 4.340 0.002 0.000 0.206 877 L C 0.260 176.860 176.870 -0.449 0.000 1.087 877 L CA 0.563 55.238 54.840 -0.275 0.000 0.767 877 L CB -0.030 41.778 42.059 -0.419 0.000 0.917 877 L HN -0.115 nan 8.230 nan 0.000 0.441 878 F N -0.402 119.563 119.950 0.026 0.000 2.532 878 F HA 0.338 4.867 4.527 0.004 0.000 0.365 878 F C -1.585 174.216 175.800 0.002 0.000 1.112 878 F CA -2.186 55.805 58.000 -0.015 0.000 1.082 878 F CB 0.697 39.686 39.000 -0.019 0.000 1.319 878 F HN -0.264 nan 8.300 nan 0.000 0.457 879 P HA -0.251 nan 4.420 nan 0.000 0.218 879 P C 1.316 178.678 177.300 0.103 0.000 1.152 879 P CA 1.611 64.760 63.100 0.083 0.000 0.857 879 P CB 0.344 32.071 31.700 0.046 0.000 0.787 880 K N -0.722 119.752 120.400 0.123 0.000 2.442 880 K HA 0.031 4.352 4.320 0.002 0.000 0.198 880 K C 1.871 178.567 176.600 0.159 0.000 1.042 880 K CA 0.816 57.175 56.287 0.120 0.000 0.958 880 K CB -0.272 32.283 32.500 0.091 0.000 0.766 880 K HN 0.046 nan 8.250 nan 0.000 0.474 881 A N 0.348 123.261 122.820 0.154 0.000 2.251 881 A HA 0.164 4.485 4.320 0.002 0.000 0.209 881 A C 2.001 179.632 177.584 0.078 0.000 1.187 881 A CA 0.809 52.903 52.037 0.095 0.000 0.823 881 A CB -0.220 18.869 19.000 0.150 0.000 0.846 881 A HN 0.277 nan 8.150 nan 0.000 0.486 882 A N 1.477 124.358 122.820 0.101 0.000 1.948 882 A HA -0.245 4.077 4.320 0.002 0.000 0.220 882 A C 1.928 179.578 177.584 0.111 0.000 1.177 882 A CA 1.762 53.866 52.037 0.111 0.000 0.636 882 A CB -0.549 18.505 19.000 0.089 0.000 0.815 882 A HN 0.799 nan 8.150 nan 0.000 0.449 883 E N 0.011 120.246 120.200 0.058 0.000 2.204 883 E HA -0.123 4.228 4.350 0.002 0.000 0.194 883 E C 1.820 178.392 176.600 -0.046 0.000 0.989 883 E CA 1.019 57.437 56.400 0.030 0.000 0.824 883 E CB -0.494 29.241 29.700 0.058 0.000 0.756 883 E HN 0.614 nan 8.360 nan 0.000 0.477 884 L N 0.078 121.224 121.223 -0.129 0.000 2.017 884 L HA -0.179 4.162 4.340 0.002 0.000 0.208 884 L C 2.718 179.485 176.870 -0.172 0.000 1.073 884 L CA 1.664 56.359 54.840 -0.241 0.000 0.745 884 L CB -0.673 41.236 42.059 -0.251 0.000 0.894 884 L HN 0.160 nan 8.230 nan 0.000 0.432 885 Y N 1.239 121.497 120.300 -0.070 0.000 2.097 885 Y HA -0.302 4.250 4.550 0.003 0.000 0.282 885 Y C 2.486 178.372 175.900 -0.023 0.000 1.152 885 Y CA 1.916 60.025 58.100 0.014 0.000 1.136 885 Y CB -0.219 38.293 38.460 0.087 0.000 0.975 885 Y HN 0.183 nan 8.280 nan 0.000 0.498 886 E N -0.157 120.055 120.200 0.021 0.000 2.085 886 E HA -0.259 4.092 4.350 0.002 0.000 0.194 886 E C 2.189 178.709 176.600 -0.134 0.000 0.994 886 E CA 1.642 58.010 56.400 -0.054 0.000 0.801 886 E CB -0.155 29.574 29.700 0.048 0.000 0.743 886 E HN 0.516 nan 8.360 nan 0.000 0.453 887 R N 0.389 120.817 120.500 -0.119 0.000 2.070 887 R HA -0.112 4.229 4.340 0.002 0.000 0.233 887 R C 2.507 178.723 176.300 -0.139 0.000 1.137 887 R CA 1.324 57.361 56.100 -0.106 0.000 0.945 887 R CB -0.699 29.539 30.300 -0.104 0.000 0.845 887 R HN 0.015 nan 8.270 nan 0.000 0.430 888 V N 1.456 121.232 119.914 -0.230 0.000 2.282 888 V HA -0.312 3.810 4.120 0.002 0.000 0.249 888 V C 2.466 178.458 176.094 -0.170 0.000 1.057 888 V CA 2.114 64.300 62.300 -0.188 0.000 1.032 888 V CB -0.958 30.735 31.823 -0.217 0.000 0.645 888 V HN 0.486 nan 8.190 nan 0.000 0.447 889 A N -0.429 122.194 122.820 -0.330 0.000 1.933 889 A HA -0.213 4.109 4.320 0.002 0.000 0.218 889 A C 2.472 179.964 177.584 -0.153 0.000 1.175 889 A CA 2.257 54.125 52.037 -0.282 0.000 0.628 889 A CB -0.668 18.081 19.000 -0.419 0.000 0.814 889 A HN 0.528 nan 8.150 nan 0.000 0.444 890 S N 0.678 116.293 115.700 -0.142 0.000 2.356 890 S HA -0.155 4.316 4.470 0.002 0.000 0.223 890 S C 1.890 176.405 174.600 -0.142 0.000 1.032 890 S CA 1.297 59.397 58.200 -0.168 0.000 1.005 890 S CB -0.469 62.653 63.200 -0.130 0.000 0.867 890 S HN 0.685 nan 8.310 nan 0.000 0.449 891 N N 1.395 120.135 118.700 0.067 0.000 2.104 891 N HA -0.121 4.620 4.740 0.002 0.000 0.190 891 N C 1.755 177.452 175.510 0.313 0.000 1.024 891 N CA 0.849 54.075 53.050 0.292 0.000 0.853 891 N CB -0.407 38.252 38.487 0.287 0.000 1.008 891 N HN 0.374 nan 8.380 nan 0.000 0.424 892 R N 1.276 121.903 120.500 0.212 0.000 2.073 892 R HA -0.097 4.244 4.340 0.002 0.000 0.234 892 R C 1.347 177.746 176.300 0.165 0.000 1.134 892 R CA 1.156 57.403 56.100 0.246 0.000 0.952 892 R CB 0.082 30.431 30.300 0.083 0.000 0.850 892 R HN 0.130 nan 8.270 nan 0.000 0.433 893 E N -0.016 120.187 120.200 0.004 0.000 2.110 893 E HA -0.187 4.164 4.350 0.002 0.000 0.193 893 E C 1.907 178.446 176.600 -0.102 0.000 0.988 893 E CA 1.348 57.707 56.400 -0.068 0.000 0.804 893 E CB -0.436 29.166 29.700 -0.163 0.000 0.745 893 E HN 0.626 nan 8.360 nan 0.000 0.458 894 H N -1.080 117.898 119.070 -0.153 0.000 2.352 894 H HA -0.134 4.424 4.556 0.002 0.000 0.299 894 H C 1.855 176.917 175.328 -0.442 0.000 1.097 894 H CA 1.457 57.219 56.048 -0.476 0.000 1.311 894 H CB -0.202 29.026 29.762 -0.891 0.000 1.377 894 H HN 0.221 nan 8.280 nan 0.000 0.504 895 W N 0.325 121.655 121.300 0.049 0.000 2.342 895 W HA -0.219 4.442 4.660 0.001 0.000 0.297 895 W C 2.893 179.431 176.519 0.033 0.000 1.213 895 W CA 1.548 58.957 57.345 0.105 0.000 1.251 895 W CB -0.358 29.191 29.460 0.148 0.000 1.136 895 W HN 0.232 nan 8.180 nan 0.000 0.526 896 T N -0.976 113.718 114.554 0.234 0.000 2.904 896 T HA -0.192 4.159 4.350 0.002 0.000 0.267 896 T C 1.764 176.541 174.700 0.129 0.000 1.059 896 T CA 1.414 63.610 62.100 0.160 0.000 1.137 896 T CB -0.310 68.621 68.868 0.106 0.000 0.879 896 T HN 0.218 nan 8.240 nan 0.000 0.467 897 K N 1.277 121.712 120.400 0.059 0.000 2.148 897 K HA -0.017 4.304 4.320 0.002 0.000 0.204 897 K C 2.047 178.729 176.600 0.136 0.000 1.050 897 K CA 1.610 57.922 56.287 0.042 0.000 0.942 897 K CB -0.200 32.266 32.500 -0.057 0.000 0.724 897 K HN 0.468 nan 8.250 nan 0.000 0.446 898 V N -1.895 118.067 119.914 0.079 0.000 3.647 898 V HA 0.106 4.227 4.120 0.002 0.000 0.279 898 V C 1.892 178.113 176.094 0.211 0.000 1.314 898 V CA 0.768 63.123 62.300 0.091 0.000 1.125 898 V CB 0.197 32.014 31.823 -0.010 0.000 0.907 898 V HN 0.261 nan 8.190 nan 0.000 0.434 899 S N 2.050 117.921 115.700 0.284 0.000 2.370 899 S HA -0.294 4.177 4.470 0.002 0.000 0.226 899 S C 2.128 176.940 174.600 0.353 0.000 1.033 899 S CA 2.146 60.525 58.200 0.299 0.000 1.011 899 S CB -0.726 62.618 63.200 0.241 0.000 0.852 899 S HN 0.972 nan 8.310 nan 0.000 0.457 900 H N 0.497 119.709 119.070 0.236 0.000 2.457 900 H HA 0.008 4.565 4.556 0.002 0.000 0.297 900 H C 1.673 177.125 175.328 0.206 0.000 1.092 900 H CA 1.475 57.639 56.048 0.194 0.000 1.309 900 H CB -0.533 29.296 29.762 0.112 0.000 1.382 900 H HN 0.429 nan 8.280 nan 0.000 0.535 901 K N 0.066 120.188 120.400 -0.465 0.000 2.360 901 K HA -0.063 4.259 4.320 0.002 0.000 0.201 901 K C 1.231 177.786 176.600 -0.074 0.000 1.046 901 K CA 0.885 56.982 56.287 -0.318 0.000 0.945 901 K CB -0.106 32.180 32.500 -0.357 0.000 0.750 901 K HN 0.270 nan 8.250 nan 0.000 0.464 902 F N 0.482 120.436 119.950 0.007 0.000 2.797 902 F HA 0.008 4.536 4.527 0.002 0.000 0.302 902 F C 0.646 176.527 175.800 0.134 0.000 1.130 902 F CA 0.202 58.262 58.000 0.101 0.000 1.387 902 F CB 0.542 39.663 39.000 0.200 0.000 1.107 902 F HN -0.260 nan 8.300 nan 0.000 0.577 903 T N 1.912 116.611 114.554 0.241 0.000 2.758 903 T HA 0.405 4.756 4.350 0.002 0.000 0.285 903 T C 0.104 174.857 174.700 0.087 0.000 0.981 903 T CA -0.366 61.829 62.100 0.160 0.000 0.965 903 T CB 0.983 69.940 68.868 0.149 0.000 0.927 903 T HN -0.112 nan 8.240 nan 0.000 0.448 904 I N 4.837 125.445 120.570 0.064 0.000 2.347 904 I HA 0.215 4.386 4.170 0.002 0.000 0.294 904 I C 0.694 176.838 176.117 0.045 0.000 1.090 904 I CA -0.397 60.912 61.300 0.014 0.000 1.314 904 I CB 0.181 38.165 38.000 -0.026 0.000 1.423 904 I HN 0.225 nan 8.210 nan 0.000 0.503 905 R N 4.768 125.290 120.500 0.037 0.000 2.428 905 R HA 0.633 4.975 4.340 0.002 0.000 0.294 905 R C 0.541 176.862 176.300 0.034 0.000 1.000 905 R CA -0.021 56.108 56.100 0.048 0.000 0.960 905 R CB 1.407 31.741 30.300 0.057 0.000 1.076 905 R HN 0.872 nan 8.270 nan 0.000 0.475 906 G N 1.730 110.554 108.800 0.040 0.000 2.553 906 G HA2 -0.281 3.680 3.960 0.002 0.000 0.242 906 G HA3 -0.281 3.680 3.960 0.002 0.000 0.242 906 G C -0.682 174.243 174.900 0.041 0.000 1.277 906 G CA -0.543 44.577 45.100 0.034 0.000 0.910 906 G HN 0.441 nan 8.290 nan 0.000 0.576 907 L N 1.726 122.967 121.223 0.031 0.000 2.344 907 L HA 0.499 4.840 4.340 0.002 0.000 0.272 907 L C -1.561 175.302 176.870 -0.011 0.000 1.035 907 L CA -1.843 53.020 54.840 0.039 0.000 0.807 907 L CB 1.554 43.638 42.059 0.042 0.000 1.237 907 L HN 0.423 nan 8.230 nan 0.000 0.442 908 P HA -0.044 nan 4.420 nan 0.000 0.270 908 P C 0.505 177.757 177.300 -0.080 0.000 1.216 908 P CA -0.012 63.001 63.100 -0.146 0.000 0.788 908 P CB 0.488 32.055 31.700 -0.222 0.000 0.883 909 S N 0.720 116.365 115.700 -0.092 0.000 2.400 909 S HA -0.216 4.255 4.470 0.002 0.000 0.232 909 S C 1.270 175.849 174.600 -0.035 0.000 1.025 909 S CA 1.472 59.637 58.200 -0.057 0.000 0.993 909 S CB -1.199 61.964 63.200 -0.062 0.000 0.808 909 S HN 0.653 nan 8.310 nan 0.000 0.478 910 N N 1.813 120.493 118.700 -0.034 0.000 2.575 910 N HA -0.028 4.713 4.740 0.002 0.000 0.192 910 N C 0.064 175.579 175.510 0.008 0.000 1.200 910 N CA 0.664 53.709 53.050 -0.010 0.000 0.897 910 N CB -1.558 36.928 38.487 -0.003 0.000 0.990 910 N HN 0.682 nan 8.380 nan 0.000 0.449 911 N N -1.989 116.716 118.700 0.009 0.000 2.713 911 N HA -0.232 4.509 4.740 0.002 0.000 0.251 911 N C -1.189 174.351 175.510 0.051 0.000 1.117 911 N CA 0.848 53.914 53.050 0.026 0.000 0.770 911 N CB -1.022 37.477 38.487 0.020 0.000 1.137 911 N HN 0.420 nan 8.380 nan 0.000 0.566 912 S N -0.174 115.571 115.700 0.075 0.000 2.532 912 S HA 0.593 5.064 4.470 0.002 0.000 0.301 912 S C 0.381 175.109 174.600 0.213 0.000 1.083 912 S CA -0.790 57.477 58.200 0.111 0.000 1.025 912 S CB 1.357 64.614 63.200 0.096 0.000 1.056 912 S HN 0.257 nan 8.310 nan 0.000 0.494 913 L N 3.155 124.478 121.223 0.166 0.000 2.741 913 L HA 0.268 4.609 4.340 0.002 0.000 0.237 913 L C 0.743 177.616 176.870 0.005 0.000 1.178 913 L CA -0.119 54.808 54.840 0.144 0.000 0.973 913 L CB -0.174 41.893 42.059 0.014 0.000 1.255 913 L HN 0.591 nan 8.230 nan 0.000 0.498 914 D N 1.177 121.636 120.400 0.099 0.000 2.149 914 D HA -0.244 4.397 4.640 0.002 0.000 0.198 914 D C 1.983 178.291 176.300 0.014 0.000 0.990 914 D CA 1.406 55.431 54.000 0.042 0.000 0.839 914 D CB -0.123 40.720 40.800 0.071 0.000 0.948 914 D HN 0.478 nan 8.370 nan 0.000 0.460 915 F N 0.533 120.483 119.950 -0.000 0.000 2.271 915 F HA -0.107 4.421 4.527 0.002 0.000 0.302 915 F C 0.846 176.646 175.800 0.000 0.000 1.063 915 F CA 0.344 58.344 58.000 -0.000 0.000 1.362 915 F CB -0.643 38.357 39.000 -0.000 0.000 1.060 915 F HN -0.142 nan 8.300 nan 0.000 0.521 916 L N 0.000 120.726 121.223 -0.829 0.000 2.949 916 L HA 0.000 4.341 4.340 0.002 0.000 0.249 916 L CA 0.000 54.471 54.840 -0.615 0.000 0.813 916 L CB 0.000 41.725 42.059 -0.557 0.000 0.961 916 L HN 0.000 nan 8.230 nan 0.000 0.502