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 1t45_1_A DATA FIRST_RESID 547 DATA SEQUENCE YLQKPMYEVQ WKVVEEINGN NYVYIDPTQL PYDHKWEFPR NRLSFGKTLG DATA SEQUENCE AGAFGKVVEA TAYGLIKSDA AMTVAVKMLK PSAHLTEREA LMSELKVLSY DATA SEQUENCE LGNHMNIVNL LGACTIGGPT LVITEYCCYG DLLNFLRRKR DSFICSKTXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXSPAI MEDDELALDL EDLLSFSYQV AKGMAFLASK NCIHRDLAAR DATA SEQUENCE NILLTHGRIT KICDFGLARD IKNDSNYVVK GNARLPVKWM APESIFNCVY DATA SEQUENCE TFESDVWSYG IFLWELFSLG SSPYPGMPVD SKFYKMIKEG FRMLSPEHAP DATA SEQUENCE AEMYDIMKTC WDADPLKRPT FKQIVQLIEK QISESTNHI 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 547 Y HA 0.000 nan 4.550 nan 0.000 0.201 547 Y C 0.000 175.910 175.900 0.016 0.000 1.272 547 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 547 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 548 L N -0.472 120.857 121.223 0.178 0.000 2.403 548 L HA 0.732 5.034 4.340 -0.063 0.000 0.253 548 L C -0.686 176.241 176.870 0.094 0.000 1.045 548 L CA -1.202 53.706 54.840 0.113 0.000 0.845 548 L CB 1.499 43.617 42.059 0.098 0.000 1.447 548 L HN -0.000 nan 8.230 nan 0.000 0.411 549 Q N 2.637 122.486 119.800 0.082 0.000 2.293 549 Q HA 0.225 4.527 4.340 -0.063 0.000 0.263 549 Q C -0.327 175.722 176.000 0.081 0.000 1.002 549 Q CA -0.005 55.855 55.803 0.094 0.000 0.910 549 Q CB 0.825 29.616 28.738 0.089 0.000 1.185 549 Q HN 0.596 nan 8.270 nan 0.000 0.401 550 K N 3.923 124.373 120.400 0.084 0.000 2.138 550 K HA 0.419 4.701 4.320 -0.063 0.000 0.251 550 K C -2.221 174.436 176.600 0.095 0.000 1.015 550 K CA -1.631 54.706 56.287 0.084 0.000 0.917 550 K CB -0.411 32.138 32.500 0.082 0.000 1.021 550 K HN 0.377 nan 8.250 nan 0.000 0.485 551 P HA -0.020 nan 4.420 nan 0.000 0.266 551 P C -0.700 176.661 177.300 0.101 0.000 1.186 551 P CA 0.601 63.788 63.100 0.144 0.000 0.767 551 P CB 0.359 32.211 31.700 0.254 0.000 0.820 552 M N 1.649 121.141 119.600 -0.181 0.000 2.535 552 M HA 0.309 4.751 4.480 -0.063 0.000 0.314 552 M C -0.281 175.423 176.300 -0.994 0.000 1.153 552 M CA -0.989 54.037 55.300 -0.457 0.000 0.924 552 M CB 1.765 34.225 32.600 -0.233 0.000 1.710 552 M HN 0.292 nan 8.290 nan 0.000 0.451 553 Y N 2.538 121.997 120.300 -1.401 0.000 2.712 553 Y HA 0.048 4.564 4.550 -0.057 0.000 0.333 553 Y C 0.030 175.610 175.900 -0.534 0.000 1.225 553 Y CA 0.477 57.932 58.100 -1.075 0.000 1.499 553 Y CB 0.506 38.605 38.460 -0.602 0.000 1.288 553 Y HN 0.651 nan 8.280 nan 0.000 0.575 554 E N 3.553 123.142 120.200 -1.018 0.000 2.336 554 E HA 0.529 4.841 4.350 -0.063 0.000 0.267 554 E C -1.705 174.302 176.600 -0.988 0.000 0.906 554 E CA -1.154 54.775 56.400 -0.784 0.000 0.781 554 E CB 1.683 31.107 29.700 -0.460 0.000 1.261 554 E HN 0.408 nan 8.360 nan 0.000 0.436 555 V N 2.971 122.503 119.914 -0.637 0.000 2.529 555 V HA -0.079 4.003 4.120 -0.063 0.000 0.292 555 V C 1.291 177.135 176.094 -0.417 0.000 1.028 555 V CA 0.212 62.208 62.300 -0.508 0.000 1.074 555 V CB 0.719 32.351 31.823 -0.318 0.000 0.958 555 V HN 0.845 nan 8.190 nan 0.000 0.481 556 Q N 4.986 124.555 119.800 -0.385 0.000 2.016 556 Q HA -0.076 4.226 4.340 -0.063 0.000 0.200 556 Q C 0.413 176.360 176.000 -0.087 0.000 0.978 556 Q CA 1.341 56.997 55.803 -0.244 0.000 0.833 556 Q CB 0.055 28.667 28.738 -0.210 0.000 0.895 556 Q HN 0.667 nan 8.270 nan 0.000 0.427 557 W N 1.960 123.072 121.300 -0.313 0.000 2.190 557 W HA 0.315 4.940 4.660 -0.059 0.000 0.330 557 W C -0.005 176.365 176.519 -0.248 0.000 1.299 557 W CA -0.506 56.688 57.345 -0.253 0.000 1.215 557 W CB 0.265 29.621 29.460 -0.173 0.000 1.147 557 W HN -0.037 nan 8.180 nan 0.000 0.563 558 K N 1.934 122.322 120.400 -0.020 0.000 2.318 558 K HA 0.586 4.868 4.320 -0.063 0.000 0.249 558 K C -0.913 175.701 176.600 0.023 0.000 0.942 558 K CA -1.195 54.998 56.287 -0.156 0.000 0.808 558 K CB 2.175 34.353 32.500 -0.537 0.000 1.189 558 K HN 0.127 nan 8.250 nan 0.000 0.428 559 V N 2.282 122.211 119.914 0.025 0.000 2.472 559 V HA 0.417 4.499 4.120 -0.063 0.000 0.290 559 V C 0.165 176.332 176.094 0.122 0.000 1.037 559 V CA -0.941 61.403 62.300 0.073 0.000 0.908 559 V CB 1.548 33.316 31.823 -0.091 0.000 0.985 559 V HN 0.578 nan 8.190 nan 0.000 0.454 560 V N 1.145 121.164 119.914 0.176 0.000 3.019 560 V HA 0.662 4.744 4.120 -0.063 0.000 0.317 560 V C -0.205 175.955 176.094 0.110 0.000 1.094 560 V CA -0.834 61.573 62.300 0.178 0.000 1.000 560 V CB 2.167 34.106 31.823 0.194 0.000 1.060 560 V HN 0.747 nan 8.190 nan 0.000 0.443 561 E N 1.522 121.758 120.200 0.061 0.000 1.936 561 E HA 0.216 4.528 4.350 -0.063 0.000 0.267 561 E C -0.471 176.133 176.600 0.006 0.000 1.076 561 E CA -0.181 56.237 56.400 0.029 0.000 0.870 561 E CB 0.451 30.157 29.700 0.010 0.000 1.093 561 E HN 0.910 nan 8.360 nan 0.000 0.411 562 E N 2.170 122.395 120.200 0.042 0.000 0.810 562 E HA -0.214 4.098 4.350 -0.063 0.000 0.343 562 E C 0.451 177.039 176.600 -0.020 0.000 0.616 562 E CA 0.579 56.999 56.400 0.032 0.000 1.281 562 E CB -1.478 28.246 29.700 0.040 0.000 0.490 562 E HN 0.631 nan 8.360 nan 0.000 0.353 563 I N -1.439 119.092 120.570 -0.066 0.000 6.399 563 I HA -0.384 3.748 4.170 -0.063 0.000 0.126 563 I C 0.847 176.913 176.117 -0.085 0.000 1.513 563 I CA 0.837 62.077 61.300 -0.100 0.000 2.479 563 I CB -1.082 36.889 38.000 -0.048 0.000 2.875 563 I HN 0.494 nan 8.210 nan 0.000 0.285 564 N N 3.549 122.180 118.700 -0.114 0.000 2.247 564 N HA -0.058 4.644 4.740 -0.063 0.000 0.189 564 N C 1.123 176.598 175.510 -0.057 0.000 1.009 564 N CA 2.170 55.174 53.050 -0.076 0.000 0.872 564 N CB -0.069 38.371 38.487 -0.079 0.000 0.980 564 N HN 1.139 nan 8.380 nan 0.000 0.436 565 G N -1.069 107.690 108.800 -0.069 0.000 3.268 565 G HA2 -0.037 3.885 3.960 -0.063 0.000 0.233 565 G HA3 -0.037 3.885 3.960 -0.063 0.000 0.233 565 G C -0.373 174.505 174.900 -0.035 0.000 3.485 565 G CA -0.226 44.851 45.100 -0.040 0.000 0.718 565 G HN 0.160 nan 8.290 nan 0.000 0.371 566 N N -0.753 117.914 118.700 -0.056 0.000 2.753 566 N HA -0.168 4.534 4.740 -0.063 0.000 0.251 566 N C 0.264 175.739 175.510 -0.059 0.000 1.097 566 N CA 1.932 54.955 53.050 -0.044 0.000 0.786 566 N CB -0.966 37.529 38.487 0.014 0.000 1.137 566 N HN 0.705 nan 8.380 nan 0.000 0.566 567 N N -0.637 117.979 118.700 -0.139 0.000 2.761 567 N HA 0.532 5.234 4.740 -0.063 0.000 0.283 567 N C -0.855 174.505 175.510 -0.251 0.000 1.377 567 N CA -0.260 52.767 53.050 -0.037 0.000 0.791 567 N CB 0.779 39.288 38.487 0.037 0.000 1.540 567 N HN 0.029 nan 8.380 nan 0.000 0.539 568 Y N -0.658 119.584 120.300 -0.097 0.000 2.442 568 Y HA 0.622 5.134 4.550 -0.063 0.000 0.344 568 Y C -0.430 175.358 175.900 -0.188 0.000 0.976 568 Y CA -0.952 57.062 58.100 -0.143 0.000 1.040 568 Y CB 2.313 40.658 38.460 -0.193 0.000 1.228 568 Y HN 0.122 nan 8.280 nan 0.000 0.451 569 V N 3.948 123.840 119.914 -0.037 0.000 2.888 569 V HA 0.463 4.545 4.120 -0.063 0.000 0.309 569 V C -1.468 174.607 176.094 -0.031 0.000 1.114 569 V CA -1.033 61.187 62.300 -0.133 0.000 0.940 569 V CB 1.660 33.435 31.823 -0.079 0.000 1.021 569 V HN 0.733 nan 8.190 nan 0.000 0.426 570 Y N 5.384 125.698 120.300 0.023 0.000 2.359 570 Y HA 0.430 4.943 4.550 -0.062 0.000 0.330 570 Y C 0.812 176.703 175.900 -0.016 0.000 1.143 570 Y CA -0.600 57.502 58.100 0.003 0.000 1.318 570 Y CB 0.892 39.348 38.460 -0.007 0.000 1.234 570 Y HN 0.438 nan 8.280 nan 0.000 0.522 571 I N 3.266 123.919 120.570 0.138 0.000 2.471 571 I HA -0.063 4.069 4.170 -0.063 0.000 0.286 571 I C 0.246 176.376 176.117 0.021 0.000 1.079 571 I CA -0.112 61.210 61.300 0.037 0.000 1.398 571 I CB 0.306 38.281 38.000 -0.041 0.000 1.403 571 I HN 0.601 nan 8.210 nan 0.000 0.530 572 D N 10.236 130.644 120.400 0.013 0.000 2.389 572 D HA 0.019 4.621 4.640 -0.063 0.000 0.263 572 D C -1.338 174.938 176.300 -0.039 0.000 1.255 572 D CA -1.843 52.151 54.000 -0.009 0.000 0.914 572 D CB 1.093 41.892 40.800 -0.003 0.000 1.116 572 D HN 0.274 nan 8.370 nan 0.000 0.502 573 P HA -0.133 nan 4.420 nan 0.000 0.226 573 P C 1.190 178.459 177.300 -0.053 0.000 1.153 573 P CA 0.942 63.998 63.100 -0.073 0.000 0.777 573 P CB -0.160 31.485 31.700 -0.092 0.000 0.794 574 T N -2.538 111.990 114.554 -0.043 0.000 2.849 574 T HA -0.186 4.126 4.350 -0.063 0.000 0.270 574 T C 1.902 176.596 174.700 -0.010 0.000 1.066 574 T CA 1.087 63.171 62.100 -0.026 0.000 1.130 574 T CB -0.962 67.893 68.868 -0.022 0.000 0.864 574 T HN 0.206 nan 8.240 nan 0.000 0.481 575 Q N 0.248 120.040 119.800 -0.014 0.000 2.435 575 Q HA 0.264 4.566 4.340 -0.063 0.000 0.207 575 Q C 0.423 176.422 176.000 -0.001 0.000 0.956 575 Q CA 0.052 55.852 55.803 -0.005 0.000 0.917 575 Q CB -0.199 28.533 28.738 -0.010 0.000 0.997 575 Q HN 0.574 nan 8.270 nan 0.000 0.497 576 L N 2.651 123.868 121.223 -0.011 0.000 2.452 576 L HA 0.148 4.451 4.340 -0.063 0.000 0.267 576 L C -1.884 175.021 176.870 0.059 0.000 1.188 576 L CA -1.708 53.136 54.840 0.007 0.000 0.821 576 L CB -0.164 41.885 42.059 -0.016 0.000 1.102 576 L HN -0.016 nan 8.230 nan 0.000 0.470 577 P HA 0.073 nan 4.420 nan 0.000 0.276 577 P C -1.668 175.741 177.300 0.181 0.000 1.244 577 P CA -0.206 62.960 63.100 0.111 0.000 0.801 577 P CB 0.704 32.463 31.700 0.098 0.000 1.006 578 Y N 0.616 120.916 120.300 -0.000 0.000 2.326 578 Y HA 0.275 4.789 4.550 -0.060 0.000 0.329 578 Y C -0.480 175.383 175.900 -0.062 0.000 0.973 578 Y CA -0.929 57.154 58.100 -0.028 0.000 1.162 578 Y CB 1.205 39.596 38.460 -0.115 0.000 1.147 578 Y HN 0.230 nan 8.280 nan 0.000 0.456 579 D N 4.533 124.728 120.400 -0.341 0.000 2.325 579 D HA 0.059 4.662 4.640 -0.063 0.000 0.251 579 D C 0.389 176.247 176.300 -0.737 0.000 1.196 579 D CA 0.339 54.118 54.000 -0.369 0.000 0.866 579 D CB 0.666 41.398 40.800 -0.112 0.000 1.101 579 D HN 0.878 nan 8.370 nan 0.000 0.476 580 H N 2.221 120.962 119.070 -0.548 0.000 2.563 580 H HA -0.052 4.466 4.556 -0.064 0.000 0.272 580 H C 1.920 177.134 175.328 -0.190 0.000 1.005 580 H CA 0.555 56.354 56.048 -0.416 0.000 1.171 580 H CB 0.523 30.175 29.762 -0.184 0.000 1.351 580 H HN 0.468 nan 8.280 nan 0.000 0.602 581 K N 0.280 120.582 120.400 -0.164 0.000 2.281 581 K HA -0.209 4.073 4.320 -0.063 0.000 0.203 581 K C 0.912 177.396 176.600 -0.192 0.000 1.046 581 K CA 1.485 57.639 56.287 -0.222 0.000 0.938 581 K CB -0.331 31.937 32.500 -0.387 0.000 0.737 581 K HN 0.450 nan 8.250 nan 0.000 0.458 582 W N 2.238 123.567 121.300 0.047 0.000 2.595 582 W HA 0.061 4.684 4.660 -0.061 0.000 0.257 582 W C 0.346 177.008 176.519 0.238 0.000 1.267 582 W CA -0.528 56.911 57.345 0.157 0.000 1.300 582 W CB 0.217 29.828 29.460 0.252 0.000 1.120 582 W HN -0.047 nan 8.180 nan 0.000 0.618 583 E N 0.851 121.309 120.200 0.429 0.000 2.415 583 E HA 0.005 4.317 4.350 -0.063 0.000 0.263 583 E C -1.108 175.709 176.600 0.361 0.000 0.995 583 E CA 0.191 56.826 56.400 0.392 0.000 0.915 583 E CB 0.423 30.301 29.700 0.295 0.000 0.951 583 E HN 0.018 nan 8.360 nan 0.000 0.449 584 F N 4.605 124.659 119.950 0.173 0.000 2.529 584 F HA 0.338 4.825 4.527 -0.065 0.000 0.320 584 F C -2.167 173.686 175.800 0.089 0.000 1.118 584 F CA -2.549 55.524 58.000 0.121 0.000 0.915 584 F CB 1.934 41.011 39.000 0.129 0.000 1.161 584 F HN 0.186 nan 8.300 nan 0.000 0.445 585 P HA 0.096 nan 4.420 nan 0.000 0.271 585 P C -0.100 177.000 177.300 -0.333 0.000 1.226 585 P CA -0.144 62.740 63.100 -0.360 0.000 0.765 585 P CB 0.767 32.241 31.700 -0.375 0.000 0.835 586 R N 3.587 124.023 120.500 -0.107 0.000 2.148 586 R HA -0.175 4.127 4.340 -0.063 0.000 0.227 586 R C 1.153 177.398 176.300 -0.092 0.000 1.103 586 R CA 1.886 57.965 56.100 -0.035 0.000 0.983 586 R CB -1.157 29.150 30.300 0.012 0.000 0.874 586 R HN 0.450 nan 8.270 nan 0.000 0.451 587 N N 0.703 119.332 118.700 -0.118 0.000 2.573 587 N HA -0.135 4.567 4.740 -0.063 0.000 0.187 587 N C 1.077 176.527 175.510 -0.100 0.000 1.107 587 N CA 0.525 53.509 53.050 -0.111 0.000 0.918 587 N CB 0.014 38.440 38.487 -0.102 0.000 0.966 587 N HN 0.251 nan 8.380 nan 0.000 0.448 588 R N -0.126 120.303 120.500 -0.119 0.000 2.466 588 R HA 0.316 4.618 4.340 -0.063 0.000 0.279 588 R C -0.450 176.037 176.300 0.312 0.000 0.976 588 R CA -0.151 55.967 56.100 0.031 0.000 1.081 588 R CB 0.311 30.506 30.300 -0.175 0.000 1.215 588 R HN 0.267 nan 8.270 nan 0.000 0.546 589 L N 0.460 121.771 121.223 0.146 0.000 2.329 589 L HA 0.335 4.637 4.340 -0.063 0.000 0.279 589 L C -0.325 176.461 176.870 -0.140 0.000 1.014 589 L CA -0.589 54.289 54.840 0.064 0.000 0.814 589 L CB 2.155 44.186 42.059 -0.047 0.000 1.257 589 L HN -0.089 nan 8.230 nan 0.000 0.424 590 S N 3.867 119.525 115.700 -0.069 0.000 2.640 590 S HA 0.533 4.965 4.470 -0.063 0.000 0.320 590 S C -0.657 173.926 174.600 -0.029 0.000 1.097 590 S CA -0.556 57.608 58.200 -0.060 0.000 1.092 590 S CB 0.287 63.579 63.200 0.152 0.000 0.988 590 S HN 0.348 nan 8.310 nan 0.000 0.470 591 F N 3.429 123.404 119.950 0.041 0.000 2.443 591 F HA 0.488 4.984 4.527 -0.052 0.000 0.353 591 F C 1.526 177.327 175.800 0.002 0.000 1.101 591 F CA -0.105 57.902 58.000 0.011 0.000 1.226 591 F CB 1.043 40.048 39.000 0.009 0.000 1.140 591 F HN 0.746 nan 8.300 nan 0.000 0.557 592 G N 2.339 111.256 108.800 0.194 0.000 3.194 592 G HA2 0.321 4.243 3.960 -0.063 0.000 0.160 592 G HA3 0.321 4.243 3.960 -0.063 0.000 0.160 592 G C -0.976 173.960 174.900 0.061 0.000 1.267 592 G CA -0.863 44.290 45.100 0.089 0.000 0.962 592 G HN 0.587 nan 8.290 nan 0.000 0.612 593 K N 0.054 120.475 120.400 0.036 0.000 2.295 593 K HA 0.358 4.640 4.320 -0.063 0.000 0.270 593 K C -0.734 175.876 176.600 0.017 0.000 1.011 593 K CA -0.071 56.234 56.287 0.029 0.000 0.953 593 K CB 0.746 33.270 32.500 0.040 0.000 0.956 593 K HN 0.143 nan 8.250 nan 0.000 0.477 594 T N 3.813 118.364 114.554 -0.005 0.000 2.779 594 T HA 0.113 4.425 4.350 -0.063 0.000 0.296 594 T C 1.263 175.972 174.700 0.016 0.000 0.938 594 T CA -0.397 61.686 62.100 -0.028 0.000 1.119 594 T CB 0.315 69.149 68.868 -0.056 0.000 0.891 594 T HN 0.524 nan 8.240 nan 0.000 0.526 595 L N 2.465 123.713 121.223 0.042 0.000 2.162 595 L HA 0.304 4.606 4.340 -0.063 0.000 0.205 595 L C 1.415 178.349 176.870 0.107 0.000 1.086 595 L CA 0.291 55.207 54.840 0.127 0.000 0.778 595 L CB -0.121 42.093 42.059 0.257 0.000 0.928 595 L HN 0.729 nan 8.230 nan 0.000 0.446 596 G N -0.882 107.912 108.800 -0.009 0.000 2.667 596 G HA2 0.629 4.551 3.960 -0.063 0.000 0.294 596 G HA3 0.629 4.551 3.960 -0.063 0.000 0.294 596 G C -2.016 172.796 174.900 -0.146 0.000 1.467 596 G CA 0.020 45.087 45.100 -0.054 0.000 0.852 596 G HN 0.043 nan 8.290 nan 0.000 0.521 597 A N 0.045 122.788 122.820 -0.129 0.000 2.343 597 A HA 0.970 5.252 4.320 -0.063 0.000 0.316 597 A C 0.468 177.948 177.584 -0.172 0.000 1.104 597 A CA 0.152 52.092 52.037 -0.161 0.000 0.768 597 A CB 1.601 20.522 19.000 -0.132 0.000 1.213 597 A HN 1.769 nan 8.150 nan 0.000 0.456 598 G N -0.270 108.400 108.800 -0.217 0.000 2.971 598 G HA2 0.555 4.478 3.960 -0.063 0.000 0.235 598 G HA3 0.555 4.478 3.960 -0.063 0.000 0.235 598 G C 0.905 175.605 174.900 -0.333 0.000 1.351 598 G CA 0.193 45.137 45.100 -0.259 0.000 1.039 598 G HN 1.351 nan 8.290 nan 0.000 0.563 599 A N -1.373 121.121 122.820 -0.543 0.000 2.119 599 A HA 0.263 4.545 4.320 -0.063 0.000 0.217 599 A C 1.418 178.605 177.584 -0.661 0.000 1.153 599 A CA 1.214 52.839 52.037 -0.688 0.000 0.692 599 A CB -0.363 18.069 19.000 -0.947 0.000 0.799 599 A HN 0.409 nan 8.150 nan 0.000 0.458 600 F N -2.071 117.796 119.950 -0.137 0.000 2.746 600 F HA 0.480 4.976 4.527 -0.052 0.000 0.313 600 F C 1.238 176.904 175.800 -0.224 0.000 1.095 600 F CA 0.014 57.921 58.000 -0.154 0.000 1.224 600 F CB 0.266 39.196 39.000 -0.117 0.000 1.060 600 F HN 0.319 nan 8.300 nan 0.000 0.584 601 G N 0.510 109.234 108.800 -0.128 0.000 2.356 601 G HA2 0.445 4.367 3.960 -0.063 0.000 0.281 601 G HA3 0.445 4.367 3.960 -0.063 0.000 0.281 601 G C -1.697 173.060 174.900 -0.237 0.000 1.246 601 G CA -0.685 44.297 45.100 -0.198 0.000 0.889 601 G HN 0.126 nan 8.290 nan 0.000 0.486 602 K N -1.861 118.377 120.400 -0.270 0.000 2.548 602 K HA 0.778 5.060 4.320 -0.063 0.000 0.282 602 K C -1.783 174.631 176.600 -0.310 0.000 1.006 602 K CA -0.975 55.147 56.287 -0.276 0.000 0.892 602 K CB 2.068 34.434 32.500 -0.224 0.000 1.499 602 K HN 0.621 nan 8.250 nan 0.000 0.433 603 V N 1.374 121.102 119.914 -0.309 0.000 2.540 603 V HA 0.546 4.628 4.120 -0.063 0.000 0.302 603 V C -0.585 175.423 176.094 -0.143 0.000 1.035 603 V CA -0.707 61.438 62.300 -0.259 0.000 0.873 603 V CB 1.505 33.104 31.823 -0.372 0.000 0.992 603 V HN 0.657 nan 8.190 nan 0.000 0.428 604 V N 1.355 121.200 119.914 -0.115 0.000 2.823 604 V HA 0.686 4.768 4.120 -0.063 0.000 0.312 604 V C -0.269 175.841 176.094 0.028 0.000 1.072 604 V CA -0.800 61.457 62.300 -0.072 0.000 0.937 604 V CB 1.839 33.535 31.823 -0.211 0.000 1.013 604 V HN 0.944 nan 8.190 nan 0.000 0.430 605 E N 2.156 122.388 120.200 0.054 0.000 2.398 605 E HA 0.613 4.925 4.350 -0.063 0.000 0.263 605 E C -0.179 176.430 176.600 0.014 0.000 1.046 605 E CA 0.263 56.655 56.400 -0.012 0.000 0.908 605 E CB 1.191 30.838 29.700 -0.088 0.000 0.963 605 E HN 1.333 nan 8.360 nan 0.000 0.431 606 A N 2.890 125.689 122.820 -0.036 0.000 2.609 606 A HA 0.500 4.782 4.320 -0.063 0.000 0.291 606 A C -1.069 176.456 177.584 -0.098 0.000 1.096 606 A CA -0.755 51.308 52.037 0.042 0.000 0.684 606 A CB 2.075 21.208 19.000 0.223 0.000 1.282 606 A HN 0.539 nan 8.150 nan 0.000 0.412 607 T N 1.470 115.959 114.554 -0.109 0.000 2.771 607 T HA 0.650 4.962 4.350 -0.063 0.000 0.281 607 T C -0.042 174.490 174.700 -0.281 0.000 0.982 607 T CA 0.275 62.212 62.100 -0.271 0.000 0.978 607 T CB 1.318 69.970 68.868 -0.359 0.000 0.930 607 T HN 1.348 nan 8.240 nan 0.000 0.447 608 A N 3.356 125.991 122.820 -0.308 0.000 2.288 608 A HA 0.692 4.974 4.320 -0.063 0.000 0.320 608 A C -1.257 176.210 177.584 -0.194 0.000 1.217 608 A CA -0.629 51.313 52.037 -0.159 0.000 0.840 608 A CB 0.357 19.142 19.000 -0.358 0.000 1.179 608 A HN 0.831 nan 8.150 nan 0.000 0.504 609 Y N 1.089 121.538 120.300 0.249 0.000 2.353 609 Y HA 0.470 4.981 4.550 -0.064 0.000 0.340 609 Y C 1.303 177.367 175.900 0.274 0.000 0.972 609 Y CA 0.624 58.833 58.100 0.181 0.000 1.157 609 Y CB 1.700 40.227 38.460 0.111 0.000 1.157 609 Y HN 1.229 nan 8.280 nan 0.000 0.495 610 G N 2.740 111.712 108.800 0.286 0.000 2.137 610 G HA2 -0.287 3.635 3.960 -0.063 0.000 0.237 610 G HA3 -0.287 3.635 3.960 -0.063 0.000 0.237 610 G C 0.907 175.979 174.900 0.287 0.000 1.002 610 G CA 0.402 45.651 45.100 0.248 0.000 0.702 610 G HN 0.744 nan 8.290 nan 0.000 0.515 611 L N -1.297 120.015 121.223 0.148 0.000 1.994 611 L HA -0.002 4.300 4.340 -0.063 0.000 0.208 611 L C 2.573 179.463 176.870 0.032 0.000 1.071 611 L CA 2.380 57.189 54.840 -0.051 0.000 0.745 611 L CB -0.169 41.672 42.059 -0.362 0.000 0.892 611 L HN 0.437 nan 8.230 nan 0.000 0.431 612 I N -1.699 118.882 120.570 0.018 0.000 3.341 612 I HA 0.025 4.157 4.170 -0.063 0.000 0.243 612 I C 0.777 176.916 176.117 0.037 0.000 1.094 612 I CA 0.555 61.870 61.300 0.026 0.000 1.507 612 I CB -0.066 37.940 38.000 0.010 0.000 1.441 612 I HN -0.143 nan 8.210 nan 0.000 0.465 613 K N 1.087 121.507 120.400 0.033 0.000 2.201 613 K HA 0.310 4.592 4.320 -0.063 0.000 0.278 613 K C 1.049 177.684 176.600 0.059 0.000 1.027 613 K CA 0.006 56.315 56.287 0.037 0.000 0.909 613 K CB 1.661 34.175 32.500 0.025 0.000 1.062 613 K HN 0.053 nan 8.250 nan 0.000 0.465 614 S N 1.381 117.116 115.700 0.058 0.000 2.383 614 S HA -0.182 4.250 4.470 -0.063 0.000 0.229 614 S C 0.968 175.615 174.600 0.078 0.000 1.030 614 S CA 1.732 59.975 58.200 0.071 0.000 1.002 614 S CB -0.109 63.120 63.200 0.049 0.000 0.829 614 S HN 0.716 nan 8.310 nan 0.000 0.467 615 D N 0.952 121.389 120.400 0.061 0.000 2.395 615 D HA 0.395 4.997 4.640 -0.063 0.000 0.226 615 D C -0.047 176.295 176.300 0.070 0.000 1.146 615 D CA -0.107 53.930 54.000 0.062 0.000 0.830 615 D CB -0.078 40.746 40.800 0.040 0.000 0.958 615 D HN 0.286 nan 8.370 nan 0.000 0.501 616 A N 0.025 122.890 122.820 0.075 0.000 2.374 616 A HA 0.723 5.005 4.320 -0.063 0.000 0.305 616 A C -0.330 177.279 177.584 0.040 0.000 1.053 616 A CA -0.560 51.508 52.037 0.051 0.000 0.726 616 A CB 1.666 20.680 19.000 0.022 0.000 1.229 616 A HN 0.278 nan 8.150 nan 0.000 0.431 617 A N 2.226 125.046 122.820 -0.000 0.000 2.264 617 A HA 0.869 5.151 4.320 -0.063 0.000 0.304 617 A C -0.159 177.321 177.584 -0.173 0.000 1.100 617 A CA -0.332 51.596 52.037 -0.182 0.000 0.839 617 A CB 0.771 19.584 19.000 -0.311 0.000 1.121 617 A HN 1.630 nan 8.150 nan 0.000 0.496 618 M N 0.952 120.403 119.600 -0.249 0.000 2.322 618 M HA 0.365 4.807 4.480 -0.063 0.000 0.285 618 M C -1.235 174.944 176.300 -0.202 0.000 1.119 618 M CA -0.169 55.029 55.300 -0.169 0.000 0.953 618 M CB 1.971 34.492 32.600 -0.132 0.000 1.701 618 M HN 0.602 nan 8.290 nan 0.000 0.479 619 T N 4.507 118.964 114.554 -0.162 0.000 2.851 619 T HA 0.532 4.844 4.350 -0.063 0.000 0.298 619 T C -0.155 174.458 174.700 -0.145 0.000 0.977 619 T CA -0.472 61.488 62.100 -0.233 0.000 1.126 619 T CB 0.480 69.146 68.868 -0.337 0.000 0.916 619 T HN 0.587 nan 8.240 nan 0.000 0.529 620 V N -0.114 119.710 119.914 -0.151 0.000 3.158 620 V HA 1.027 5.109 4.120 -0.063 0.000 0.311 620 V C -0.561 175.562 176.094 0.048 0.000 1.181 620 V CA -1.635 60.655 62.300 -0.016 0.000 1.054 620 V CB 1.641 33.431 31.823 -0.053 0.000 1.085 620 V HN 0.977 nan 8.190 nan 0.000 0.446 621 A N 0.835 123.734 122.820 0.132 0.000 2.337 621 A HA 0.892 5.174 4.320 -0.063 0.000 0.329 621 A C -0.755 176.870 177.584 0.069 0.000 1.146 621 A CA -0.691 51.438 52.037 0.153 0.000 0.800 621 A CB 1.580 20.708 19.000 0.212 0.000 1.220 621 A HN 1.444 nan 8.150 nan 0.000 0.472 622 V N 3.011 122.950 119.914 0.042 0.000 2.483 622 V HA 0.322 4.404 4.120 -0.063 0.000 0.297 622 V C -0.294 175.748 176.094 -0.086 0.000 1.027 622 V CA -0.729 61.578 62.300 0.013 0.000 0.855 622 V CB 1.578 33.467 31.823 0.111 0.000 0.995 622 V HN 0.909 nan 8.190 nan 0.000 0.424 623 K N 6.575 126.910 120.400 -0.107 0.000 2.172 623 K HA 0.843 5.125 4.320 -0.063 0.000 0.276 623 K C -0.495 175.995 176.600 -0.183 0.000 1.013 623 K CA -0.399 55.775 56.287 -0.188 0.000 0.913 623 K CB 1.588 33.967 32.500 -0.201 0.000 1.055 623 K HN 0.824 nan 8.250 nan 0.000 0.461 624 M N 1.221 120.680 119.600 -0.236 0.000 2.465 624 M HA 0.398 4.840 4.480 -0.063 0.000 0.284 624 M C -1.562 174.597 176.300 -0.235 0.000 1.212 624 M CA -0.999 54.180 55.300 -0.202 0.000 0.910 624 M CB 1.209 33.692 32.600 -0.194 0.000 1.725 624 M HN 0.361 nan 8.290 nan 0.000 0.477 625 L N 1.458 122.567 121.223 -0.190 0.000 2.479 625 L HA 0.480 4.782 4.340 -0.063 0.000 0.249 625 L C 0.600 177.390 176.870 -0.133 0.000 1.178 625 L CA -0.895 53.843 54.840 -0.170 0.000 0.811 625 L CB 0.410 42.389 42.059 -0.133 0.000 1.187 625 L HN 0.756 nan 8.230 nan 0.000 0.480 626 K N 0.828 121.164 120.400 -0.106 0.000 2.469 626 K HA -0.011 4.272 4.320 -0.063 0.000 0.274 626 K C -1.580 174.975 176.600 -0.074 0.000 0.983 626 K CA -1.005 55.228 56.287 -0.089 0.000 0.974 626 K CB 0.235 32.692 32.500 -0.071 0.000 0.913 626 K HN 0.289 nan 8.250 nan 0.000 0.493 627 P HA -0.205 nan 4.420 nan 0.000 0.217 627 P C 0.875 178.156 177.300 -0.031 0.000 1.148 627 P CA 1.343 64.419 63.100 -0.040 0.000 0.828 627 P CB 0.163 31.844 31.700 -0.031 0.000 0.783 628 S N -1.759 113.918 115.700 -0.037 0.000 2.603 628 S HA 0.249 4.681 4.470 -0.063 0.000 0.220 628 S C 1.075 175.649 174.600 -0.043 0.000 0.967 628 S CA -0.083 58.099 58.200 -0.029 0.000 0.920 628 S CB -0.891 62.292 63.200 -0.028 0.000 0.773 628 S HN 0.143 nan 8.310 nan 0.000 0.529 629 A N 3.833 126.611 122.820 -0.071 0.000 2.546 629 A HA 0.285 4.567 4.320 -0.063 0.000 0.243 629 A C 0.726 178.266 177.584 -0.074 0.000 1.063 629 A CA -0.353 51.604 52.037 -0.134 0.000 0.757 629 A CB -0.347 18.578 19.000 -0.125 0.000 0.991 629 A HN 0.759 nan 8.150 nan 0.000 0.503 630 H N 0.951 120.015 119.070 -0.009 0.000 2.509 630 H HA 0.381 4.905 4.556 -0.053 0.000 0.360 630 H C 0.511 175.831 175.328 -0.012 0.000 1.398 630 H CA -0.750 55.292 56.048 -0.010 0.000 1.429 630 H CB 0.496 30.252 29.762 -0.011 0.000 1.611 630 H HN 0.486 nan 8.280 nan 0.000 0.606 631 L N -0.193 121.172 121.223 0.237 0.000 2.141 631 L HA -0.126 4.176 4.340 -0.063 0.000 0.209 631 L C 2.462 179.416 176.870 0.140 0.000 1.094 631 L CA 1.273 56.187 54.840 0.123 0.000 0.763 631 L CB -0.369 41.726 42.059 0.059 0.000 0.908 631 L HN 0.713 nan 8.230 nan 0.000 0.437 632 T N -1.007 113.691 114.554 0.241 0.000 2.904 632 T HA -0.142 4.170 4.350 -0.063 0.000 0.267 632 T C 1.699 176.492 174.700 0.155 0.000 1.059 632 T CA 0.994 63.194 62.100 0.166 0.000 1.137 632 T CB -0.018 68.897 68.868 0.078 0.000 0.879 632 T HN 0.357 nan 8.240 nan 0.000 0.467 633 E N 0.977 121.285 120.200 0.180 0.000 2.047 633 E HA -0.064 4.248 4.350 -0.063 0.000 0.191 633 E C 2.474 179.056 176.600 -0.030 0.000 0.987 633 E CA 0.830 57.194 56.400 -0.059 0.000 0.799 633 E CB -0.043 29.463 29.700 -0.324 0.000 0.752 633 E HN 0.348 nan 8.360 nan 0.000 0.449 634 R N 0.563 121.059 120.500 -0.007 0.000 2.189 634 R HA -0.131 4.171 4.340 -0.063 0.000 0.223 634 R C 2.098 178.390 176.300 -0.013 0.000 1.092 634 R CA 0.964 57.056 56.100 -0.014 0.000 0.989 634 R CB -0.056 30.243 30.300 -0.002 0.000 0.876 634 R HN 0.037 nan 8.270 nan 0.000 0.457 635 E N 1.010 121.209 120.200 -0.001 0.000 2.204 635 E HA -0.121 4.191 4.350 -0.063 0.000 0.195 635 E C 1.739 178.311 176.600 -0.046 0.000 0.990 635 E CA 1.235 57.622 56.400 -0.021 0.000 0.821 635 E CB -0.075 29.619 29.700 -0.009 0.000 0.750 635 E HN 0.343 nan 8.360 nan 0.000 0.477 636 A N 0.309 123.104 122.820 -0.042 0.000 1.908 636 A HA -0.161 4.121 4.320 -0.063 0.000 0.218 636 A C 2.223 179.789 177.584 -0.030 0.000 1.181 636 A CA 1.340 53.337 52.037 -0.066 0.000 0.627 636 A CB -0.658 18.303 19.000 -0.065 0.000 0.818 636 A HN 0.354 nan 8.150 nan 0.000 0.445 637 L N -1.054 120.174 121.223 0.008 0.000 2.093 637 L HA -0.182 4.120 4.340 -0.063 0.000 0.208 637 L C 2.730 179.536 176.870 -0.107 0.000 1.085 637 L CA 0.861 55.685 54.840 -0.027 0.000 0.755 637 L CB -0.425 41.600 42.059 -0.056 0.000 0.904 637 L HN 0.353 nan 8.230 nan 0.000 0.435 638 M N -0.865 118.663 119.600 -0.120 0.000 2.117 638 M HA -0.167 4.275 4.480 -0.063 0.000 0.262 638 M C 2.468 178.663 176.300 -0.174 0.000 1.065 638 M CA 1.538 56.725 55.300 -0.189 0.000 1.114 638 M CB -1.212 31.302 32.600 -0.143 0.000 1.361 638 M HN 0.121 nan 8.290 nan 0.000 0.408 639 S N 0.093 115.720 115.700 -0.123 0.000 2.383 639 S HA -0.158 4.274 4.470 -0.063 0.000 0.227 639 S C 1.847 176.375 174.600 -0.122 0.000 1.026 639 S CA 1.324 59.457 58.200 -0.112 0.000 0.981 639 S CB -0.195 62.938 63.200 -0.112 0.000 0.818 639 S HN 0.537 nan 8.310 nan 0.000 0.472 640 E N 0.822 120.941 120.200 -0.135 0.000 2.051 640 E HA -0.159 4.153 4.350 -0.063 0.000 0.192 640 E C 2.050 178.557 176.600 -0.155 0.000 0.991 640 E CA 0.889 57.197 56.400 -0.152 0.000 0.799 640 E CB -0.200 29.422 29.700 -0.131 0.000 0.748 640 E HN 0.265 nan 8.360 nan 0.000 0.449 641 L N 1.495 122.608 121.223 -0.182 0.000 2.043 641 L HA -0.204 4.098 4.340 -0.063 0.000 0.212 641 L C 1.997 178.788 176.870 -0.132 0.000 1.075 641 L CA 1.918 56.624 54.840 -0.223 0.000 0.752 641 L CB -0.331 41.516 42.059 -0.353 0.000 0.891 641 L HN 0.047 nan 8.230 nan 0.000 0.432 642 K N -1.612 118.737 120.400 -0.085 0.000 2.057 642 K HA -0.105 4.177 4.320 -0.063 0.000 0.206 642 K C 1.946 178.599 176.600 0.089 0.000 1.050 642 K CA 1.406 57.717 56.287 0.040 0.000 0.935 642 K CB -0.274 32.236 32.500 0.017 0.000 0.715 642 K HN 0.219 nan 8.250 nan 0.000 0.439 643 V N 1.870 121.809 119.914 0.041 0.000 2.307 643 V HA -0.225 3.857 4.120 -0.063 0.000 0.245 643 V C 2.218 178.427 176.094 0.191 0.000 1.045 643 V CA 1.559 63.935 62.300 0.126 0.000 1.024 643 V CB -0.387 31.474 31.823 0.064 0.000 0.651 643 V HN 0.259 nan 8.190 nan 0.000 0.449 644 L N -0.256 120.999 121.223 0.053 0.000 2.046 644 L HA -0.170 4.132 4.340 -0.063 0.000 0.208 644 L C 2.637 179.533 176.870 0.044 0.000 1.077 644 L CA 1.663 56.521 54.840 0.030 0.000 0.747 644 L CB -0.629 41.350 42.059 -0.132 0.000 0.896 644 L HN 0.296 nan 8.230 nan 0.000 0.432 645 S N -1.039 114.675 115.700 0.024 0.000 2.368 645 S HA -0.255 4.177 4.470 -0.063 0.000 0.225 645 S C 1.869 176.612 174.600 0.238 0.000 1.030 645 S CA 1.526 59.807 58.200 0.135 0.000 0.999 645 S CB -0.450 62.899 63.200 0.248 0.000 0.844 645 S HN 0.498 nan 8.310 nan 0.000 0.459 646 Y N 2.060 122.436 120.300 0.127 0.000 2.181 646 Y HA -0.060 4.451 4.550 -0.064 0.000 0.288 646 Y C 1.828 177.801 175.900 0.122 0.000 1.146 646 Y CA 1.259 59.430 58.100 0.119 0.000 1.164 646 Y CB -0.355 38.157 38.460 0.087 0.000 0.982 646 Y HN 0.125 nan 8.280 nan 0.000 0.515 647 L N 0.189 121.369 121.223 -0.073 0.000 2.093 647 L HA 0.056 4.358 4.340 -0.063 0.000 0.208 647 L C 1.594 178.496 176.870 0.054 0.000 1.085 647 L CA 0.844 55.592 54.840 -0.154 0.000 0.755 647 L CB -1.213 40.947 42.059 0.169 0.000 0.904 647 L HN 0.590 nan 8.230 nan 0.000 0.435 648 G N 0.063 108.969 108.800 0.176 0.000 2.725 648 G HA2 -0.312 3.610 3.960 -0.063 0.000 0.220 648 G HA3 -0.312 3.610 3.960 -0.063 0.000 0.220 648 G C -0.589 174.498 174.900 0.312 0.000 1.357 648 G CA -0.155 45.097 45.100 0.253 0.000 0.866 648 G HN 0.363 nan 8.290 nan 0.000 0.548 649 N N -0.135 118.681 118.700 0.193 0.000 2.456 649 N HA 0.574 5.276 4.740 -0.063 0.000 0.288 649 N C -0.319 175.072 175.510 -0.198 0.000 1.059 649 N CA -0.510 52.566 53.050 0.044 0.000 0.946 649 N CB 0.642 39.163 38.487 0.056 0.000 1.150 649 N HN 0.776 nan 8.380 nan 0.000 0.479 650 H N 3.590 122.386 119.070 -0.456 0.000 2.930 650 H HA 0.135 4.653 4.556 -0.064 0.000 0.371 650 H C 0.254 175.383 175.328 -0.331 0.000 1.169 650 H CA -0.512 55.145 56.048 -0.651 0.000 1.157 650 H CB 1.598 30.490 29.762 -1.449 0.000 1.789 650 H HN 0.669 nan 8.280 nan 0.000 0.547 651 M N 3.236 122.478 119.600 -0.597 0.000 2.213 651 M HA -0.116 4.326 4.480 -0.063 0.000 0.263 651 M C -0.208 176.029 176.300 -0.104 0.000 1.062 651 M CA 1.947 57.070 55.300 -0.295 0.000 1.105 651 M CB -0.076 32.329 32.600 -0.326 0.000 1.385 651 M HN 0.540 nan 8.290 nan 0.000 0.417 652 N N 0.464 119.213 118.700 0.082 0.000 2.279 652 N HA 0.260 4.962 4.740 -0.063 0.000 0.226 652 N C -0.414 175.136 175.510 0.067 0.000 1.126 652 N CA -0.238 52.866 53.050 0.090 0.000 0.846 652 N CB 0.239 38.785 38.487 0.098 0.000 1.050 652 N HN 0.445 nan 8.380 nan 0.000 0.502 653 I N -3.996 116.622 120.570 0.079 0.000 2.957 653 I HA 0.522 4.654 4.170 -0.063 0.000 0.310 653 I C -0.408 175.760 176.117 0.086 0.000 1.063 653 I CA -1.284 60.093 61.300 0.128 0.000 1.033 653 I CB 1.438 39.586 38.000 0.245 0.000 1.230 653 I HN -0.368 nan 8.210 nan 0.000 0.447 654 V N 4.591 124.570 119.914 0.107 0.000 2.415 654 V HA 0.152 4.234 4.120 -0.063 0.000 0.267 654 V C 0.293 176.408 176.094 0.034 0.000 1.042 654 V CA -0.143 62.180 62.300 0.038 0.000 1.000 654 V CB -0.476 31.358 31.823 0.018 0.000 1.015 654 V HN 0.673 nan 8.190 nan 0.000 0.478 655 N N 3.302 122.008 118.700 0.010 0.000 2.515 655 N HA 0.328 5.030 4.740 -0.063 0.000 0.279 655 N C -0.325 175.144 175.510 -0.068 0.000 1.164 655 N CA -0.662 52.385 53.050 -0.005 0.000 0.982 655 N CB 1.926 40.420 38.487 0.011 0.000 1.170 655 N HN 0.488 nan 8.380 nan 0.000 0.474 656 L N 1.628 122.756 121.223 -0.158 0.000 2.416 656 L HA 0.113 4.415 4.340 -0.063 0.000 0.272 656 L C 0.676 177.388 176.870 -0.263 0.000 1.161 656 L CA 0.520 55.161 54.840 -0.332 0.000 0.845 656 L CB 0.217 41.873 42.059 -0.671 0.000 1.119 656 L HN 0.544 nan 8.230 nan 0.000 0.464 657 L N 4.252 125.393 121.223 -0.137 0.000 2.642 657 L HA 0.534 4.836 4.340 -0.063 0.000 0.233 657 L C 0.842 177.863 176.870 0.252 0.000 1.077 657 L CA 0.349 55.242 54.840 0.089 0.000 0.879 657 L CB 0.239 42.305 42.059 0.012 0.000 1.151 657 L HN 0.848 nan 8.230 nan 0.000 0.495 658 G N -0.230 108.650 108.800 0.133 0.000 2.320 658 G HA2 0.602 4.524 3.960 -0.063 0.000 0.296 658 G HA3 0.602 4.524 3.960 -0.063 0.000 0.296 658 G C -2.196 172.818 174.900 0.190 0.000 1.306 658 G CA 0.105 45.389 45.100 0.306 0.000 0.836 658 G HN 0.090 nan 8.290 nan 0.000 0.517 659 A N -1.706 121.295 122.820 0.303 0.000 2.605 659 A HA 0.654 4.936 4.320 -0.063 0.000 0.294 659 A C -1.042 176.711 177.584 0.283 0.000 1.062 659 A CA -0.150 52.026 52.037 0.232 0.000 0.682 659 A CB 1.038 20.166 19.000 0.212 0.000 1.278 659 A HN 1.826 nan 8.150 nan 0.000 0.410 660 C N 2.154 121.577 119.300 0.205 0.000 2.335 660 C HA 0.620 5.042 4.460 -0.063 0.000 0.318 660 C C 1.380 176.452 174.990 0.137 0.000 1.150 660 C CA 0.230 59.360 59.018 0.187 0.000 1.466 660 C CB -0.351 27.491 27.740 0.171 0.000 2.024 660 C HN 0.998 nan 8.230 nan 0.000 0.429 661 T N -1.825 112.826 114.554 0.162 0.000 3.040 661 T HA 0.398 4.710 4.350 -0.063 0.000 0.266 661 T C 0.122 174.896 174.700 0.124 0.000 1.005 661 T CA 0.236 62.412 62.100 0.127 0.000 0.906 661 T CB 0.045 68.993 68.868 0.134 0.000 1.082 661 T HN 0.507 nan 8.240 nan 0.000 0.531 662 I N 1.302 121.940 120.570 0.113 0.000 2.493 662 I HA 0.610 4.742 4.170 -0.063 0.000 0.298 662 I C 1.210 177.354 176.117 0.045 0.000 0.998 662 I CA -0.567 60.773 61.300 0.067 0.000 1.137 662 I CB 1.686 39.707 38.000 0.036 0.000 1.310 662 I HN 0.307 nan 8.210 nan 0.000 0.445 663 G N 3.586 112.405 108.800 0.031 0.000 2.198 663 G HA2 0.064 3.987 3.960 -0.063 0.000 0.260 663 G HA3 0.064 3.987 3.960 -0.063 0.000 0.260 663 G C 0.262 175.176 174.900 0.024 0.000 1.025 663 G CA 0.146 45.257 45.100 0.019 0.000 0.769 663 G HN 1.412 nan 8.290 nan 0.000 0.507 664 G N -1.646 107.174 108.800 0.034 0.000 2.345 664 G HA2 0.572 4.494 3.960 -0.063 0.000 0.285 664 G HA3 0.572 4.494 3.960 -0.063 0.000 0.285 664 G C -2.986 171.940 174.900 0.043 0.000 1.297 664 G CA 0.017 45.139 45.100 0.037 0.000 0.875 664 G HN 0.481 nan 8.290 nan 0.000 0.506 665 P HA 0.306 nan 4.420 nan 0.000 0.266 665 P C 0.080 177.407 177.300 0.044 0.000 1.195 665 P CA 0.284 63.407 63.100 0.039 0.000 0.768 665 P CB 0.392 32.120 31.700 0.047 0.000 0.838 666 T N 4.041 118.607 114.554 0.020 0.000 2.779 666 T HA 0.333 4.645 4.350 -0.063 0.000 0.296 666 T C 0.138 174.841 174.700 0.004 0.000 0.938 666 T CA -0.005 62.102 62.100 0.011 0.000 1.119 666 T CB -0.316 68.543 68.868 -0.016 0.000 0.891 666 T HN 0.165 nan 8.240 nan 0.000 0.526 667 L N 3.260 124.503 121.223 0.034 0.000 2.386 667 L HA 0.665 4.967 4.340 -0.063 0.000 0.271 667 L C -0.622 176.260 176.870 0.020 0.000 0.993 667 L CA -1.286 53.578 54.840 0.040 0.000 0.819 667 L CB 2.089 44.227 42.059 0.132 0.000 1.294 667 L HN 0.303 nan 8.230 nan 0.000 0.414 668 V N 3.935 123.834 119.914 -0.025 0.000 2.384 668 V HA 0.452 4.534 4.120 -0.063 0.000 0.287 668 V C -0.009 176.065 176.094 -0.033 0.000 1.020 668 V CA -0.325 61.944 62.300 -0.051 0.000 0.850 668 V CB 1.889 33.646 31.823 -0.110 0.000 0.987 668 V HN 0.499 nan 8.190 nan 0.000 0.436 669 I N 5.259 125.819 120.570 -0.018 0.000 2.321 669 I HA 0.530 4.662 4.170 -0.063 0.000 0.291 669 I C 0.597 176.683 176.117 -0.051 0.000 0.998 669 I CA 0.002 61.294 61.300 -0.013 0.000 1.227 669 I CB 1.702 39.695 38.000 -0.011 0.000 1.368 669 I HN 0.773 nan 8.210 nan 0.000 0.466 670 T N 1.237 115.772 114.554 -0.032 0.000 2.910 670 T HA 0.466 4.778 4.350 -0.063 0.000 0.287 670 T C -0.197 174.507 174.700 0.006 0.000 1.050 670 T CA -1.015 61.063 62.100 -0.036 0.000 1.011 670 T CB 1.322 70.165 68.868 -0.042 0.000 1.195 670 T HN 0.470 nan 8.240 nan 0.000 0.540 671 E N 0.176 120.379 120.200 0.005 0.000 2.415 671 E HA 0.138 4.450 4.350 -0.063 0.000 0.262 671 E C -1.269 175.370 176.600 0.064 0.000 1.038 671 E CA -0.165 56.253 56.400 0.030 0.000 0.921 671 E CB 0.398 30.100 29.700 0.004 0.000 0.950 671 E HN 0.593 nan 8.360 nan 0.000 0.438 672 Y N 2.155 122.421 120.300 -0.056 0.000 2.320 672 Y HA 0.270 4.781 4.550 -0.066 0.000 0.334 672 Y C -0.883 174.935 175.900 -0.136 0.000 1.055 672 Y CA -0.883 57.173 58.100 -0.072 0.000 1.143 672 Y CB 0.773 39.197 38.460 -0.061 0.000 1.193 672 Y HN 0.445 nan 8.280 nan 0.000 0.477 673 C N 6.705 125.562 119.300 -0.738 0.000 2.264 673 C HA 0.176 4.598 4.460 -0.063 0.000 0.322 673 C C 1.597 175.977 174.990 -1.016 0.000 1.210 673 C CA -1.124 57.471 59.018 -0.705 0.000 1.539 673 C CB -1.207 26.252 27.740 -0.468 0.000 2.167 673 C HN 1.156 nan 8.230 nan 0.000 0.463 674 C N 0.652 119.343 119.300 -1.015 0.000 2.448 674 C HA -0.039 4.383 4.460 -0.063 0.000 0.280 674 C C 1.590 176.204 174.990 -0.626 0.000 1.398 674 C CA 0.578 59.073 59.018 -0.872 0.000 1.774 674 C CB -1.601 25.685 27.740 -0.757 0.000 1.888 674 C HN 0.825 nan 8.230 nan 0.000 0.519 675 Y N 2.404 122.515 120.300 -0.316 0.000 2.466 675 Y HA 0.434 4.946 4.550 -0.063 0.000 0.272 675 Y C 1.862 177.671 175.900 -0.153 0.000 1.169 675 Y CA 0.220 58.218 58.100 -0.170 0.000 1.285 675 Y CB -0.971 37.359 38.460 -0.217 0.000 1.078 675 Y HN 0.646 nan 8.280 nan 0.000 0.523 676 G N 0.974 109.666 108.800 -0.180 0.000 2.642 676 G HA2 -0.283 3.640 3.960 -0.063 0.000 0.231 676 G HA3 -0.283 3.640 3.960 -0.063 0.000 0.231 676 G C -0.646 174.118 174.900 -0.228 0.000 1.338 676 G CA -0.441 44.536 45.100 -0.205 0.000 0.883 676 G HN 0.483 nan 8.290 nan 0.000 0.570 677 D N -0.715 119.558 120.400 -0.211 0.000 2.362 677 D HA 0.426 5.028 4.640 -0.063 0.000 0.242 677 D C 1.500 177.763 176.300 -0.061 0.000 1.132 677 D CA -0.333 53.553 54.000 -0.190 0.000 0.907 677 D CB 0.960 41.659 40.800 -0.167 0.000 1.195 677 D HN 0.612 nan 8.370 nan 0.000 0.429 678 L N 1.919 123.099 121.223 -0.071 0.000 2.156 678 L HA 0.020 4.322 4.340 -0.063 0.000 0.208 678 L C 1.701 178.649 176.870 0.131 0.000 1.095 678 L CA 1.151 55.982 54.840 -0.016 0.000 0.770 678 L CB -0.895 41.125 42.059 -0.065 0.000 0.914 678 L HN 0.707 nan 8.230 nan 0.000 0.439 679 L N 0.097 121.393 121.223 0.122 0.000 1.989 679 L HA -0.245 4.057 4.340 -0.063 0.000 0.211 679 L C 2.287 179.234 176.870 0.128 0.000 1.071 679 L CA 2.256 57.184 54.840 0.147 0.000 0.749 679 L CB -1.081 41.068 42.059 0.150 0.000 0.890 679 L HN 0.514 nan 8.230 nan 0.000 0.431 680 N N -1.230 117.537 118.700 0.112 0.000 2.166 680 N HA -0.287 4.415 4.740 -0.063 0.000 0.186 680 N C 1.884 177.462 175.510 0.113 0.000 1.019 680 N CA 1.710 54.818 53.050 0.098 0.000 0.856 680 N CB -0.472 38.065 38.487 0.083 0.000 0.993 680 N HN 0.436 nan 8.380 nan 0.000 0.426 681 F N 0.713 120.661 119.950 -0.002 0.000 2.102 681 F HA -0.041 4.448 4.527 -0.064 0.000 0.298 681 F C 1.861 177.669 175.800 0.013 0.000 1.105 681 F CA 1.216 59.214 58.000 -0.003 0.000 1.239 681 F CB -0.187 38.794 39.000 -0.030 0.000 0.991 681 F HN 0.056 nan 8.300 nan 0.000 0.474 682 L N -0.083 121.235 121.223 0.157 0.000 2.046 682 L HA -0.221 4.081 4.340 -0.063 0.000 0.208 682 L C 2.626 179.468 176.870 -0.047 0.000 1.077 682 L CA 1.504 56.374 54.840 0.049 0.000 0.747 682 L CB -0.633 41.475 42.059 0.082 0.000 0.896 682 L HN 0.069 nan 8.230 nan 0.000 0.432 683 R N -0.408 120.086 120.500 -0.011 0.000 2.075 683 R HA -0.092 4.211 4.340 -0.063 0.000 0.232 683 R C 2.426 178.695 176.300 -0.052 0.000 1.126 683 R CA 1.086 57.176 56.100 -0.016 0.000 0.963 683 R CB -0.214 30.100 30.300 0.024 0.000 0.858 683 R HN 0.335 nan 8.270 nan 0.000 0.435 684 R N 0.383 120.832 120.500 -0.085 0.000 2.115 684 R HA -0.002 4.300 4.340 -0.063 0.000 0.226 684 R C 1.633 177.832 176.300 -0.168 0.000 1.100 684 R CA 0.756 56.791 56.100 -0.109 0.000 0.980 684 R CB 0.091 30.328 30.300 -0.106 0.000 0.875 684 R HN 0.024 nan 8.270 nan 0.000 0.445 685 K N 0.553 120.791 120.400 -0.269 0.000 2.393 685 K HA 0.016 4.298 4.320 -0.063 0.000 0.193 685 K C 1.666 178.191 176.600 -0.126 0.000 1.026 685 K CA 0.081 56.203 56.287 -0.275 0.000 1.064 685 K CB 0.134 32.327 32.500 -0.511 0.000 0.833 685 K HN 0.147 nan 8.250 nan 0.000 0.521 686 R N 1.813 122.255 120.500 -0.097 0.000 2.112 686 R HA -0.200 4.102 4.340 -0.063 0.000 0.242 686 R C 0.962 177.265 176.300 0.005 0.000 1.137 686 R CA 2.180 58.249 56.100 -0.052 0.000 0.944 686 R CB -0.058 30.211 30.300 -0.052 0.000 0.857 686 R HN -0.001 nan 8.270 nan 0.000 0.435 687 D N -0.127 120.267 120.400 -0.011 0.000 2.182 687 D HA -0.145 4.457 4.640 -0.063 0.000 0.201 687 D C 1.987 178.289 176.300 0.003 0.000 0.986 687 D CA 1.766 55.767 54.000 0.002 0.000 0.847 687 D CB -0.222 40.572 40.800 -0.011 0.000 0.942 687 D HN 0.421 nan 8.370 nan 0.000 0.467 688 S N -0.522 115.170 115.700 -0.012 0.000 2.423 688 S HA -0.151 4.281 4.470 -0.063 0.000 0.231 688 S C 1.992 176.581 174.600 -0.018 0.000 1.014 688 S CA 0.248 58.432 58.200 -0.027 0.000 0.965 688 S CB -0.647 62.523 63.200 -0.050 0.000 0.785 688 S HN 0.241 nan 8.310 nan 0.000 0.495 689 F N 2.148 122.021 119.950 -0.128 0.000 2.146 689 F HA 0.193 4.682 4.527 -0.063 0.000 0.298 689 F C 1.905 177.602 175.800 -0.170 0.000 1.096 689 F CA 1.171 59.073 58.000 -0.163 0.000 1.275 689 F CB -0.214 38.659 39.000 -0.211 0.000 1.008 689 F HN 0.160 nan 8.300 nan 0.000 0.480 690 I N -1.233 119.404 120.570 0.112 0.000 2.439 690 I HA -0.155 3.977 4.170 -0.063 0.000 0.251 690 I C 0.400 176.502 176.117 -0.024 0.000 1.139 690 I CA 0.491 61.829 61.300 0.063 0.000 1.438 690 I CB -0.109 37.944 38.000 0.089 0.000 1.085 690 I HN 0.165 nan 8.210 nan 0.000 0.427 691 C N 0.641 119.916 119.300 -0.042 0.000 2.620 691 C HA 0.258 4.680 4.460 -0.063 0.000 0.356 691 C C 1.695 176.642 174.990 -0.071 0.000 1.082 691 C CA -0.544 58.440 59.018 -0.057 0.000 1.293 691 C CB 0.533 28.256 27.740 -0.029 0.000 1.836 691 C HN 0.477 nan 8.230 nan 0.000 0.453 692 S N 3.456 119.098 115.700 -0.097 0.000 2.442 692 S HA -0.132 4.300 4.470 -0.063 0.000 0.236 692 S C 1.440 176.003 174.600 -0.061 0.000 1.007 692 S CA 1.087 59.232 58.200 -0.093 0.000 0.965 692 S CB -0.214 62.920 63.200 -0.110 0.000 0.773 692 S HN 0.880 nan 8.310 nan 0.000 0.504 693 K N 0.909 121.279 120.400 -0.050 0.000 2.366 693 K HA 0.112 4.394 4.320 -0.063 0.000 0.198 693 K C 0.775 177.357 176.600 -0.029 0.000 1.044 693 K CA 0.532 56.797 56.287 -0.036 0.000 0.973 693 K CB -0.222 32.260 32.500 -0.030 0.000 0.767 693 K HN 0.341 nan 8.250 nan 0.000 0.475 754 P HA 0.403 nan 4.420 nan 0.000 0.272 754 P C -0.602 176.668 177.300 -0.051 0.000 1.230 754 P CA -0.467 62.602 63.100 -0.052 0.000 0.788 754 P CB 0.371 32.034 31.700 -0.061 0.000 0.949 755 A N 2.516 125.293 122.820 -0.073 0.000 2.524 755 A HA 0.166 4.448 4.320 -0.063 0.000 0.250 755 A C 0.274 177.829 177.584 -0.047 0.000 1.078 755 A CA -0.089 51.912 52.037 -0.059 0.000 0.761 755 A CB -0.894 18.056 19.000 -0.082 0.000 1.012 755 A HN 0.478 nan 8.150 nan 0.000 0.500 756 I N 3.159 123.724 120.570 -0.009 0.000 2.379 756 I HA 0.152 4.284 4.170 -0.063 0.000 0.290 756 I C 0.138 176.285 176.117 0.049 0.000 1.063 756 I CA 0.640 61.953 61.300 0.022 0.000 1.351 756 I CB 0.524 38.544 38.000 0.033 0.000 1.410 756 I HN 0.596 nan 8.210 nan 0.000 0.505 757 M N 5.944 125.594 119.600 0.084 0.000 2.018 757 M HA 0.285 4.727 4.480 -0.063 0.000 0.311 757 M C -0.071 176.388 176.300 0.264 0.000 0.928 757 M CA -0.317 55.078 55.300 0.159 0.000 0.911 757 M CB 1.315 34.026 32.600 0.186 0.000 1.447 757 M HN 0.544 nan 8.290 nan 0.000 0.407 758 E N 1.262 121.589 120.200 0.212 0.000 3.213 758 E HA -0.277 4.035 4.350 -0.063 0.000 0.374 758 E C 0.490 177.223 176.600 0.222 0.000 1.500 758 E CA 2.302 58.832 56.400 0.217 0.000 1.497 758 E CB -0.648 29.191 29.700 0.233 0.000 1.692 758 E HN 0.947 nan 8.360 nan 0.000 0.494 759 D N 0.938 121.518 120.400 0.299 0.000 2.328 759 D HA 0.048 4.650 4.640 -0.063 0.000 0.221 759 D C -0.287 176.143 176.300 0.216 0.000 1.072 759 D CA 0.245 54.385 54.000 0.233 0.000 0.850 759 D CB -0.131 40.799 40.800 0.217 0.000 0.922 759 D HN 0.205 nan 8.370 nan 0.000 0.516 760 D N 1.691 122.219 120.400 0.213 0.000 2.456 760 D HA 0.024 4.626 4.640 -0.063 0.000 0.219 760 D C 0.316 176.632 176.300 0.026 0.000 1.126 760 D CA -0.181 53.837 54.000 0.031 0.000 0.890 760 D CB 0.702 41.318 40.800 -0.307 0.000 1.025 760 D HN 0.406 nan 8.370 nan 0.000 0.511 761 E N 3.178 123.394 120.200 0.027 0.000 2.499 761 E HA 0.170 4.482 4.350 -0.063 0.000 0.199 761 E C 0.304 176.899 176.600 -0.008 0.000 1.016 761 E CA -0.424 55.981 56.400 0.009 0.000 0.933 761 E CB 0.376 30.089 29.700 0.021 0.000 1.050 761 E HN 0.326 nan 8.360 nan 0.000 0.462 762 L N 1.552 122.771 121.223 -0.007 0.000 2.439 762 L HA 0.451 4.754 4.340 -0.063 0.000 0.261 762 L C 0.655 177.509 176.870 -0.027 0.000 1.153 762 L CA -0.716 54.120 54.840 -0.008 0.000 0.808 762 L CB 0.953 43.019 42.059 0.012 0.000 1.126 762 L HN 0.153 nan 8.230 nan 0.000 0.460 763 A N 1.946 124.748 122.820 -0.030 0.000 2.327 763 A HA 0.444 4.726 4.320 -0.063 0.000 0.255 763 A C -0.618 176.957 177.584 -0.014 0.000 1.099 763 A CA -0.297 51.715 52.037 -0.042 0.000 0.801 763 A CB 0.507 19.473 19.000 -0.057 0.000 1.062 763 A HN 0.522 nan 8.150 nan 0.000 0.496 764 L N 0.891 122.115 121.223 0.003 0.000 2.309 764 L HA 0.637 4.939 4.340 -0.063 0.000 0.282 764 L C -0.551 176.376 176.870 0.094 0.000 1.036 764 L CA -0.073 54.820 54.840 0.088 0.000 0.806 764 L CB 1.410 43.541 42.059 0.119 0.000 1.220 764 L HN 0.915 nan 8.230 nan 0.000 0.429 765 D N 2.331 122.772 120.400 0.068 0.000 2.732 765 D HA 0.174 4.777 4.640 -0.063 0.000 0.292 765 D C 0.420 176.797 176.300 0.130 0.000 1.135 765 D CA -0.662 53.297 54.000 -0.068 0.000 1.071 765 D CB 0.387 41.083 40.800 -0.173 0.000 1.457 765 D HN 0.359 nan 8.370 nan 0.000 0.547 766 L N 0.186 121.455 121.223 0.076 0.000 2.083 766 L HA -0.002 4.301 4.340 -0.063 0.000 0.209 766 L C 1.845 178.760 176.870 0.075 0.000 1.083 766 L CA 1.920 56.883 54.840 0.205 0.000 0.752 766 L CB -0.824 41.328 42.059 0.154 0.000 0.899 766 L HN 0.536 nan 8.230 nan 0.000 0.433 767 E N -0.590 119.609 120.200 -0.001 0.000 2.118 767 E HA -0.228 4.084 4.350 -0.063 0.000 0.195 767 E C 1.743 178.263 176.600 -0.133 0.000 0.992 767 E CA 1.247 57.625 56.400 -0.037 0.000 0.804 767 E CB -0.159 29.519 29.700 -0.037 0.000 0.741 767 E HN 0.602 nan 8.360 nan 0.000 0.458 768 D N 0.779 121.047 120.400 -0.220 0.000 2.097 768 D HA -0.152 4.450 4.640 -0.063 0.000 0.195 768 D C 2.148 177.914 176.300 -0.890 0.000 0.989 768 D CA 0.934 54.587 54.000 -0.578 0.000 0.827 768 D CB -0.135 40.386 40.800 -0.466 0.000 0.966 768 D HN 0.195 nan 8.370 nan 0.000 0.456 769 L N 0.468 121.405 121.223 -0.477 0.000 2.093 769 L HA -0.121 4.181 4.340 -0.063 0.000 0.208 769 L C 2.688 179.410 176.870 -0.246 0.000 1.085 769 L CA 0.548 55.105 54.840 -0.473 0.000 0.755 769 L CB -0.439 41.263 42.059 -0.595 0.000 0.904 769 L HN 0.027 nan 8.230 nan 0.000 0.435 770 L N -0.725 120.482 121.223 -0.026 0.000 2.017 770 L HA -0.225 4.078 4.340 -0.063 0.000 0.208 770 L C 2.904 179.855 176.870 0.135 0.000 1.073 770 L CA 1.504 56.427 54.840 0.139 0.000 0.745 770 L CB -0.554 41.574 42.059 0.116 0.000 0.894 770 L HN 0.277 nan 8.230 nan 0.000 0.432 771 S N -0.200 115.514 115.700 0.023 0.000 2.368 771 S HA -0.153 4.279 4.470 -0.063 0.000 0.225 771 S C 1.995 176.787 174.600 0.319 0.000 1.030 771 S CA 1.198 59.484 58.200 0.143 0.000 0.999 771 S CB -0.336 62.883 63.200 0.031 0.000 0.844 771 S HN 0.355 nan 8.310 nan 0.000 0.459 772 F N 1.232 121.268 119.950 0.144 0.000 2.186 772 F HA -0.072 4.418 4.527 -0.061 0.000 0.299 772 F C 2.902 178.873 175.800 0.284 0.000 1.090 772 F CA 0.626 58.724 58.000 0.164 0.000 1.307 772 F CB -0.425 38.642 39.000 0.112 0.000 1.019 772 F HN 0.231 nan 8.300 nan 0.000 0.489 773 S N -0.312 115.662 115.700 0.455 0.000 2.359 773 S HA -0.266 4.167 4.470 -0.063 0.000 0.224 773 S C 1.709 176.655 174.600 0.577 0.000 1.035 773 S CA 1.358 59.870 58.200 0.520 0.000 1.018 773 S CB -0.701 62.763 63.200 0.440 0.000 0.876 773 S HN 0.464 nan 8.310 nan 0.000 0.448 774 Y N 1.888 122.375 120.300 0.312 0.000 2.163 774 Y HA -0.195 4.317 4.550 -0.063 0.000 0.288 774 Y C 2.669 178.693 175.900 0.208 0.000 1.136 774 Y CA 1.424 59.665 58.100 0.234 0.000 1.147 774 Y CB -0.189 38.373 38.460 0.170 0.000 0.987 774 Y HN 0.249 nan 8.280 nan 0.000 0.509 775 Q N -0.562 119.322 119.800 0.139 0.000 2.084 775 Q HA -0.196 4.106 4.340 -0.063 0.000 0.202 775 Q C 2.264 178.268 176.000 0.007 0.000 0.978 775 Q CA 2.005 57.805 55.803 -0.005 0.000 0.844 775 Q CB -0.215 28.590 28.738 0.111 0.000 0.898 775 Q HN 0.392 nan 8.270 nan 0.000 0.426 776 V N 0.785 120.777 119.914 0.129 0.000 2.427 776 V HA -0.240 3.842 4.120 -0.063 0.000 0.248 776 V C 2.247 178.324 176.094 -0.028 0.000 1.051 776 V CA 1.654 63.988 62.300 0.056 0.000 1.048 776 V CB -0.907 30.983 31.823 0.112 0.000 0.666 776 V HN 0.377 nan 8.190 nan 0.000 0.456 777 A N -0.232 122.637 122.820 0.081 0.000 1.902 777 A HA -0.246 4.036 4.320 -0.063 0.000 0.217 777 A C 2.310 179.775 177.584 -0.199 0.000 1.181 777 A CA 1.968 53.921 52.037 -0.140 0.000 0.623 777 A CB -0.418 18.611 19.000 0.048 0.000 0.818 777 A HN 0.529 nan 8.150 nan 0.000 0.443 778 K N -0.973 119.322 120.400 -0.175 0.000 2.026 778 K HA -0.104 4.178 4.320 -0.063 0.000 0.208 778 K C 2.160 178.604 176.600 -0.259 0.000 1.048 778 K CA 1.141 57.319 56.287 -0.182 0.000 0.929 778 K CB -0.459 31.920 32.500 -0.201 0.000 0.713 778 K HN 0.475 nan 8.250 nan 0.000 0.439 779 G N 1.015 109.661 108.800 -0.257 0.000 2.422 779 G HA2 -0.217 3.705 3.960 -0.063 0.000 0.218 779 G HA3 -0.217 3.705 3.960 -0.063 0.000 0.218 779 G C 1.448 176.126 174.900 -0.370 0.000 1.146 779 G CA 0.527 45.429 45.100 -0.330 0.000 0.769 779 G HN 0.063 nan 8.290 nan 0.000 0.547 780 M N 1.130 120.401 119.600 -0.548 0.000 2.200 780 M HA 0.162 4.604 4.480 -0.063 0.000 0.265 780 M C 3.009 178.892 176.300 -0.695 0.000 1.066 780 M CA 0.980 55.747 55.300 -0.888 0.000 1.127 780 M CB -1.256 30.200 32.600 -1.906 0.000 1.379 780 M HN 0.303 nan 8.290 nan 0.000 0.420 781 A N -0.101 122.448 122.820 -0.452 0.000 1.908 781 A HA -0.231 4.052 4.320 -0.063 0.000 0.218 781 A C 2.182 179.669 177.584 -0.162 0.000 1.181 781 A CA 1.642 53.587 52.037 -0.153 0.000 0.627 781 A CB -1.199 17.768 19.000 -0.055 0.000 0.818 781 A HN 0.468 nan 8.150 nan 0.000 0.445 782 F N 0.473 120.195 119.950 -0.380 0.000 2.102 782 F HA -0.165 4.324 4.527 -0.064 0.000 0.298 782 F C 1.953 177.593 175.800 -0.267 0.000 1.105 782 F CA 1.843 59.619 58.000 -0.374 0.000 1.239 782 F CB -0.196 38.373 39.000 -0.718 0.000 0.991 782 F HN 0.155 nan 8.300 nan 0.000 0.474 783 L N 0.206 121.213 121.223 -0.360 0.000 1.989 783 L HA -0.241 4.061 4.340 -0.063 0.000 0.211 783 L C 2.879 179.583 176.870 -0.276 0.000 1.071 783 L CA 1.351 55.962 54.840 -0.380 0.000 0.749 783 L CB -1.284 40.562 42.059 -0.356 0.000 0.890 783 L HN 0.288 nan 8.230 nan 0.000 0.431 784 A N 0.044 122.734 122.820 -0.217 0.000 1.972 784 A HA -0.226 4.056 4.320 -0.063 0.000 0.219 784 A C 2.495 179.879 177.584 -0.334 0.000 1.169 784 A CA 1.936 53.825 52.037 -0.247 0.000 0.635 784 A CB -0.697 18.174 19.000 -0.215 0.000 0.810 784 A HN 0.556 nan 8.150 nan 0.000 0.446 785 S N -0.634 114.895 115.700 -0.285 0.000 2.419 785 S HA -0.092 4.340 4.470 -0.063 0.000 0.233 785 S C 1.344 175.808 174.600 -0.227 0.000 1.016 785 S CA 1.295 59.350 58.200 -0.242 0.000 0.974 785 S CB -0.147 62.931 63.200 -0.203 0.000 0.786 785 S HN 0.400 nan 8.310 nan 0.000 0.492 786 K N 1.489 121.717 120.400 -0.287 0.000 2.410 786 K HA 0.253 4.535 4.320 -0.063 0.000 0.200 786 K C -0.006 176.661 176.600 0.111 0.000 1.023 786 K CA -0.114 56.069 56.287 -0.174 0.000 1.149 786 K CB -0.490 31.769 32.500 -0.403 0.000 0.859 786 K HN 0.366 nan 8.250 nan 0.000 0.514 787 N N 0.247 119.019 118.700 0.120 0.000 2.754 787 N HA -0.186 4.516 4.740 -0.063 0.000 0.248 787 N C -0.619 175.154 175.510 0.437 0.000 1.093 787 N CA 0.595 53.877 53.050 0.387 0.000 0.699 787 N CB -1.956 36.730 38.487 0.330 0.000 1.016 787 N HN 0.301 nan 8.380 nan 0.000 0.552 788 C N 1.227 120.727 119.300 0.333 0.000 2.355 788 C HA 0.789 5.211 4.460 -0.063 0.000 0.332 788 C C 0.588 175.722 174.990 0.240 0.000 1.255 788 C CA -0.917 58.236 59.018 0.225 0.000 1.792 788 C CB 0.014 27.805 27.740 0.084 0.000 2.300 788 C HN 0.339 nan 8.230 nan 0.000 0.515 789 I N 4.606 125.270 120.570 0.158 0.000 2.474 789 I HA 0.394 4.526 4.170 -0.063 0.000 0.294 789 I C 0.770 176.875 176.117 -0.020 0.000 1.005 789 I CA -0.422 60.953 61.300 0.126 0.000 1.113 789 I CB 1.391 39.467 38.000 0.126 0.000 1.289 789 I HN 0.813 nan 8.210 nan 0.000 0.436 790 H N 6.354 125.318 119.070 -0.177 0.000 2.355 790 H HA 0.122 4.640 4.556 -0.063 0.000 0.303 790 H C 0.865 176.194 175.328 0.002 0.000 1.061 790 H CA 1.828 57.689 56.048 -0.312 0.000 1.368 790 H CB 0.456 30.011 29.762 -0.346 0.000 1.412 790 H HN 0.859 nan 8.280 nan 0.000 0.523 791 R N -0.754 119.890 120.500 0.240 0.000 3.862 791 R HA -0.180 4.122 4.340 -0.063 0.000 0.470 791 R C -0.357 176.099 176.300 0.261 0.000 0.879 791 R CA 1.363 57.545 56.100 0.138 0.000 1.508 791 R CB -1.481 28.621 30.300 -0.331 0.000 2.170 791 R HN 0.313 nan 8.270 nan 0.000 0.496 792 D N 0.294 120.994 120.400 0.500 0.000 2.940 792 D HA 0.157 4.759 4.640 -0.063 0.000 0.366 792 D C -1.028 175.488 176.300 0.360 0.000 1.446 792 D CA -0.448 53.790 54.000 0.396 0.000 0.780 792 D CB 0.337 41.321 40.800 0.307 0.000 1.206 792 D HN 0.030 nan 8.370 nan 0.000 0.454 793 L N 1.630 122.948 121.223 0.157 0.000 2.410 793 L HA 0.612 4.915 4.340 -0.063 0.000 0.273 793 L C -0.391 176.490 176.870 0.018 0.000 1.144 793 L CA 0.376 55.100 54.840 -0.193 0.000 0.863 793 L CB 0.364 42.348 42.059 -0.125 0.000 1.140 793 L HN 0.240 nan 8.230 nan 0.000 0.463 794 A N 3.805 126.587 122.820 -0.064 0.000 2.549 794 A HA 0.637 4.919 4.320 -0.063 0.000 0.291 794 A C 0.361 178.001 177.584 0.094 0.000 1.034 794 A CA -0.161 51.892 52.037 0.027 0.000 0.655 794 A CB -0.035 18.590 19.000 -0.626 0.000 1.299 794 A HN 1.079 nan 8.150 nan 0.000 0.427 795 A N 0.565 123.610 122.820 0.376 0.000 1.972 795 A HA -0.116 4.167 4.320 -0.063 0.000 0.219 795 A C 1.900 179.561 177.584 0.129 0.000 1.169 795 A CA 1.981 54.227 52.037 0.348 0.000 0.635 795 A CB -0.614 18.665 19.000 0.465 0.000 0.810 795 A HN 1.150 nan 8.150 nan 0.000 0.446 796 R N -0.966 119.585 120.500 0.086 0.000 2.189 796 R HA -0.005 4.297 4.340 -0.063 0.000 0.223 796 R C 0.217 176.543 176.300 0.044 0.000 1.092 796 R CA 1.476 57.608 56.100 0.054 0.000 0.989 796 R CB -0.361 29.972 30.300 0.055 0.000 0.876 796 R HN 0.297 nan 8.270 nan 0.000 0.457 797 N N 0.493 119.218 118.700 0.042 0.000 2.273 797 N HA 0.277 4.979 4.740 -0.063 0.000 0.231 797 N C -0.863 174.661 175.510 0.024 0.000 1.134 797 N CA 0.032 53.144 53.050 0.103 0.000 0.856 797 N CB 0.780 39.420 38.487 0.256 0.000 1.068 797 N HN 0.198 nan 8.380 nan 0.000 0.510 798 I N 1.221 121.743 120.570 -0.080 0.000 2.436 798 I HA 0.339 4.471 4.170 -0.063 0.000 0.289 798 I C -0.308 175.694 176.117 -0.191 0.000 1.010 798 I CA -0.560 60.651 61.300 -0.148 0.000 1.098 798 I CB 1.895 39.749 38.000 -0.243 0.000 1.266 798 I HN -0.310 nan 8.210 nan 0.000 0.434 799 L N 5.844 126.932 121.223 -0.224 0.000 2.332 799 L HA 0.642 4.944 4.340 -0.063 0.000 0.269 799 L C -0.954 175.730 176.870 -0.310 0.000 1.016 799 L CA -1.063 53.598 54.840 -0.298 0.000 0.809 799 L CB 1.945 43.796 42.059 -0.347 0.000 1.280 799 L HN 0.374 nan 8.230 nan 0.000 0.447 800 L N 0.257 121.277 121.223 -0.338 0.000 2.385 800 L HA 0.662 4.964 4.340 -0.063 0.000 0.273 800 L C -0.307 176.416 176.870 -0.246 0.000 0.990 800 L CA 0.338 54.972 54.840 -0.343 0.000 0.821 800 L CB 2.011 43.733 42.059 -0.560 0.000 1.279 800 L HN 0.647 nan 8.230 nan 0.000 0.412 801 T N 1.450 115.890 114.554 -0.190 0.000 2.693 801 T HA 0.473 4.785 4.350 -0.063 0.000 0.278 801 T C -0.657 173.976 174.700 -0.112 0.000 0.994 801 T CA -0.593 61.303 62.100 -0.339 0.000 1.033 801 T CB 0.492 69.173 68.868 -0.312 0.000 1.342 801 T HN 0.563 nan 8.240 nan 0.000 0.538 802 H N 0.169 119.208 119.070 -0.051 0.000 3.152 802 H HA 0.134 4.652 4.556 -0.063 0.000 0.319 802 H C 1.555 176.959 175.328 0.126 0.000 0.994 802 H CA 1.862 57.965 56.048 0.091 0.000 1.370 802 H CB -0.276 29.493 29.762 0.012 0.000 1.322 802 H HN 1.077 nan 8.280 nan 0.000 0.590 803 G N 2.959 111.933 108.800 0.290 0.000 2.148 803 G HA2 -0.404 3.518 3.960 -0.063 0.000 0.254 803 G HA3 -0.404 3.518 3.960 -0.063 0.000 0.254 803 G C 0.569 175.562 174.900 0.155 0.000 0.981 803 G CA 0.270 45.477 45.100 0.179 0.000 0.670 803 G HN 0.827 nan 8.290 nan 0.000 0.528 804 R N -1.459 119.139 120.500 0.163 0.000 3.322 804 R HA -0.174 4.128 4.340 -0.063 0.000 0.253 804 R C 0.498 176.880 176.300 0.136 0.000 0.987 804 R CA 1.082 57.251 56.100 0.114 0.000 0.666 804 R CB -1.620 28.799 30.300 0.198 0.000 1.072 804 R HN 0.473 nan 8.270 nan 0.000 0.447 805 I N 1.524 122.130 120.570 0.060 0.000 2.371 805 I HA 0.051 4.183 4.170 -0.063 0.000 0.290 805 I C 1.517 177.582 176.117 -0.086 0.000 1.028 805 I CA 0.226 61.538 61.300 0.021 0.000 1.345 805 I CB 1.078 39.085 38.000 0.012 0.000 1.407 805 I HN 0.134 nan 8.210 nan 0.000 0.501 806 T N 4.229 118.726 114.554 -0.095 0.000 2.845 806 T HA 0.483 4.795 4.350 -0.063 0.000 0.288 806 T C -0.179 174.452 174.700 -0.115 0.000 0.980 806 T CA -0.889 61.100 62.100 -0.186 0.000 1.071 806 T CB 1.425 70.169 68.868 -0.207 0.000 0.941 806 T HN 0.471 nan 8.240 nan 0.000 0.487 807 K N 3.087 123.408 120.400 -0.132 0.000 2.502 807 K HA 0.436 4.718 4.320 -0.063 0.000 0.254 807 K C -0.480 176.096 176.600 -0.041 0.000 0.947 807 K CA -0.645 55.601 56.287 -0.068 0.000 0.834 807 K CB 1.818 34.276 32.500 -0.070 0.000 1.112 807 K HN 0.623 nan 8.250 nan 0.000 0.427 808 I N 3.413 123.990 120.570 0.011 0.000 2.648 808 I HA 0.034 4.166 4.170 -0.063 0.000 0.284 808 I C 0.671 176.994 176.117 0.344 0.000 1.153 808 I CA -0.024 61.333 61.300 0.095 0.000 1.426 808 I CB 0.206 38.215 38.000 0.015 0.000 1.381 808 I HN 0.752 nan 8.210 nan 0.000 0.571 809 C N 2.408 121.980 119.300 0.453 0.000 3.335 809 C HA 0.649 5.071 4.460 -0.063 0.000 0.356 809 C C -0.990 174.299 174.990 0.497 0.000 1.570 809 C CA -0.940 58.338 59.018 0.433 0.000 1.271 809 C CB 1.450 29.287 27.740 0.162 0.000 1.873 809 C HN 0.755 nan 8.230 nan 0.000 0.439 810 D N -0.494 119.906 120.400 0.001 0.000 2.414 810 D HA 0.522 5.124 4.640 -0.063 0.000 0.232 810 D C -0.688 175.673 176.300 0.102 0.000 1.070 810 D CA -0.394 53.610 54.000 0.006 0.000 0.839 810 D CB 0.775 41.371 40.800 -0.339 0.000 1.079 810 D HN 0.465 nan 8.370 nan 0.000 0.521 811 F N 2.606 122.557 119.950 0.002 0.000 2.641 811 F HA 0.367 4.862 4.527 -0.053 0.000 0.302 811 F C 1.854 177.648 175.800 -0.010 0.000 1.098 811 F CA -0.250 57.739 58.000 -0.018 0.000 1.318 811 F CB 0.516 39.513 39.000 -0.006 0.000 1.035 811 F HN 0.568 nan 8.300 nan 0.000 0.551 812 G N 0.282 109.106 108.800 0.040 0.000 2.432 812 G HA2 -0.286 3.636 3.960 -0.063 0.000 0.219 812 G HA3 -0.286 3.636 3.960 -0.063 0.000 0.219 812 G C 1.686 176.552 174.900 -0.056 0.000 1.135 812 G CA 0.913 46.017 45.100 0.007 0.000 0.767 812 G HN 0.389 nan 8.290 nan 0.000 0.550 813 L N 1.165 122.316 121.223 -0.121 0.000 2.131 813 L HA 0.166 4.468 4.340 -0.063 0.000 0.210 813 L C 2.711 179.371 176.870 -0.350 0.000 1.092 813 L CA 1.920 56.588 54.840 -0.286 0.000 0.759 813 L CB -0.306 41.419 42.059 -0.556 0.000 0.903 813 L HN 0.192 nan 8.230 nan 0.000 0.435 814 A N -1.046 121.480 122.820 -0.490 0.000 2.251 814 A HA 0.157 4.439 4.320 -0.063 0.000 0.209 814 A C 1.010 178.443 177.584 -0.253 0.000 1.187 814 A CA -0.041 51.708 52.037 -0.480 0.000 0.823 814 A CB -0.355 18.096 19.000 -0.915 0.000 0.846 814 A HN 0.376 nan 8.150 nan 0.000 0.486 815 R N -0.037 120.346 120.500 -0.195 0.000 2.599 815 R HA 0.322 4.625 4.340 -0.063 0.000 0.295 815 R C -1.602 174.594 176.300 -0.174 0.000 0.963 815 R CA -0.644 55.383 56.100 -0.121 0.000 0.883 815 R CB 1.255 31.517 30.300 -0.062 0.000 1.171 815 R HN 0.167 nan 8.270 nan 0.000 0.450 816 D N 3.724 124.034 120.400 -0.149 0.000 2.422 816 D HA 0.075 4.677 4.640 -0.063 0.000 0.227 816 D C 1.113 177.314 176.300 -0.166 0.000 1.190 816 D CA -0.201 53.692 54.000 -0.179 0.000 0.905 816 D CB 0.647 41.366 40.800 -0.134 0.000 1.034 816 D HN 0.369 nan 8.370 nan 0.000 0.507 817 I N 3.795 124.221 120.570 -0.240 0.000 2.493 817 I HA -0.216 3.917 4.170 -0.063 0.000 0.254 817 I C 2.171 178.205 176.117 -0.137 0.000 1.160 817 I CA 1.052 62.175 61.300 -0.294 0.000 1.445 817 I CB -0.761 36.980 38.000 -0.432 0.000 1.086 817 I HN 0.574 nan 8.210 nan 0.000 0.433 818 K N 0.539 120.871 120.400 -0.113 0.000 2.283 818 K HA -0.115 4.167 4.320 -0.063 0.000 0.202 818 K C 1.098 177.687 176.600 -0.018 0.000 1.048 818 K CA 1.429 57.685 56.287 -0.052 0.000 0.948 818 K CB -0.196 32.265 32.500 -0.066 0.000 0.742 818 K HN 0.127 nan 8.250 nan 0.000 0.458 819 N N 0.904 119.588 118.700 -0.026 0.000 2.235 819 N HA 0.018 4.720 4.740 -0.063 0.000 0.209 819 N C -1.168 174.364 175.510 0.038 0.000 1.122 819 N CA 0.116 53.167 53.050 0.001 0.000 0.845 819 N CB 0.550 39.028 38.487 -0.015 0.000 1.004 819 N HN 0.237 nan 8.380 nan 0.000 0.499 820 D N -0.202 120.239 120.400 0.070 0.000 2.441 820 D HA 0.098 4.700 4.640 -0.063 0.000 0.231 820 D C 0.767 177.184 176.300 0.194 0.000 1.073 820 D CA -0.213 53.878 54.000 0.152 0.000 0.850 820 D CB 0.872 41.809 40.800 0.229 0.000 1.062 820 D HN 0.087 nan 8.370 nan 0.000 0.524 821 S N 3.001 118.784 115.700 0.139 0.000 2.547 821 S HA -0.090 4.342 4.470 -0.063 0.000 0.235 821 S C 1.145 175.820 174.600 0.125 0.000 0.980 821 S CA 0.242 58.509 58.200 0.113 0.000 0.941 821 S CB -0.088 63.157 63.200 0.075 0.000 0.763 821 S HN 0.427 nan 8.310 nan 0.000 0.532 822 N N 0.489 119.284 118.700 0.159 0.000 2.512 822 N HA 0.031 4.733 4.740 -0.063 0.000 0.183 822 N C -0.763 174.699 175.510 -0.081 0.000 1.073 822 N CA 0.625 53.748 53.050 0.121 0.000 0.911 822 N CB -0.089 38.441 38.487 0.071 0.000 0.964 822 N HN 0.558 nan 8.380 nan 0.000 0.447 823 Y N 0.132 120.483 120.300 0.083 0.000 2.331 823 Y HA 0.415 4.932 4.550 -0.055 0.000 0.338 823 Y C 0.228 176.160 175.900 0.054 0.000 0.992 823 Y CA -0.711 57.432 58.100 0.070 0.000 1.121 823 Y CB 1.578 40.065 38.460 0.044 0.000 1.184 823 Y HN -0.357 nan 8.280 nan 0.000 0.469 824 V N 3.844 123.859 119.914 0.168 0.000 2.769 824 V HA 0.384 4.466 4.120 -0.063 0.000 0.312 824 V C -0.495 175.665 176.094 0.111 0.000 1.061 824 V CA -1.191 61.167 62.300 0.096 0.000 0.931 824 V CB 2.186 34.021 31.823 0.020 0.000 1.010 824 V HN 0.473 nan 8.190 nan 0.000 0.433 825 V N 4.124 124.089 119.914 0.086 0.000 2.572 825 V HA 0.261 4.343 4.120 -0.063 0.000 0.291 825 V C 0.724 176.871 176.094 0.088 0.000 1.039 825 V CA 0.334 62.683 62.300 0.081 0.000 1.055 825 V CB 0.884 32.743 31.823 0.059 0.000 0.969 825 V HN 0.939 nan 8.190 nan 0.000 0.482 826 K N 3.332 123.780 120.400 0.079 0.000 2.572 826 K HA 0.300 4.582 4.320 -0.063 0.000 0.234 826 K C 0.871 177.487 176.600 0.026 0.000 1.374 826 K CA 0.683 57.004 56.287 0.057 0.000 0.771 826 K CB 1.152 33.680 32.500 0.046 0.000 1.738 826 K HN 0.721 nan 8.250 nan 0.000 0.388 827 G N 1.987 110.801 108.800 0.025 0.000 4.106 827 G HA2 0.266 4.188 3.960 -0.063 0.000 0.344 827 G HA3 0.266 4.188 3.960 -0.063 0.000 0.344 827 G C -0.555 174.365 174.900 0.032 0.000 1.477 827 G CA -0.289 44.822 45.100 0.018 0.000 1.068 827 G HN 0.444 nan 8.290 nan 0.000 0.488 828 N N -1.136 117.585 118.700 0.034 0.000 2.946 828 N HA -0.227 4.475 4.740 -0.063 0.000 0.223 828 N C 0.769 176.308 175.510 0.048 0.000 0.850 828 N CA 1.719 54.791 53.050 0.037 0.000 1.057 828 N CB -1.169 37.337 38.487 0.032 0.000 1.020 828 N HN 0.979 nan 8.380 nan 0.000 0.616 829 A N 0.083 122.938 122.820 0.059 0.000 2.344 829 A HA 0.824 5.106 4.320 -0.063 0.000 0.307 829 A C -0.191 177.448 177.584 0.092 0.000 1.151 829 A CA -0.511 51.571 52.037 0.075 0.000 0.842 829 A CB 1.308 20.357 19.000 0.083 0.000 1.350 829 A HN 0.144 nan 8.150 nan 0.000 0.459 830 R N -0.037 120.530 120.500 0.111 0.000 2.343 830 R HA 0.632 4.935 4.340 -0.063 0.000 0.320 830 R C -1.487 174.971 176.300 0.262 0.000 0.956 830 R CA -0.142 56.052 56.100 0.157 0.000 0.836 830 R CB 1.201 31.571 30.300 0.116 0.000 1.151 830 R HN 0.592 nan 8.270 nan 0.000 0.450 831 L N 4.079 125.473 121.223 0.285 0.000 2.370 831 L HA 0.524 4.826 4.340 -0.063 0.000 0.266 831 L C -2.085 174.906 176.870 0.203 0.000 1.002 831 L CA -2.284 52.737 54.840 0.301 0.000 0.818 831 L CB 2.836 45.023 42.059 0.214 0.000 1.325 831 L HN 0.415 nan 8.230 nan 0.000 0.418 832 P HA 0.063 nan 4.420 nan 0.000 0.225 832 P C 0.857 178.295 177.300 0.231 0.000 1.813 832 P CA -0.112 62.935 63.100 -0.088 0.000 1.013 832 P CB 0.455 31.985 31.700 -0.284 0.000 1.961 833 V N 2.390 122.399 119.914 0.158 0.000 2.392 833 V HA -0.245 3.837 4.120 -0.063 0.000 0.249 833 V C 2.371 178.560 176.094 0.159 0.000 1.059 833 V CA 1.859 64.238 62.300 0.132 0.000 1.051 833 V CB -0.912 30.937 31.823 0.044 0.000 0.658 833 V HN 0.382 nan 8.190 nan 0.000 0.455 834 K N -1.316 119.167 120.400 0.138 0.000 2.362 834 K HA -0.138 4.144 4.320 -0.063 0.000 0.200 834 K C 1.711 178.384 176.600 0.122 0.000 1.046 834 K CA 1.087 57.405 56.287 0.052 0.000 0.952 834 K CB -0.096 32.293 32.500 -0.186 0.000 0.753 834 K HN 0.581 nan 8.250 nan 0.000 0.466 835 W N 0.325 121.769 121.300 0.241 0.000 3.177 835 W HA 0.228 4.853 4.660 -0.059 0.000 0.309 835 W C 0.329 177.083 176.519 0.392 0.000 1.224 835 W CA -0.323 57.228 57.345 0.345 0.000 1.718 835 W CB 0.237 29.851 29.460 0.256 0.000 1.078 835 W HN -0.006 nan 8.180 nan 0.000 0.618 836 M N 0.325 120.152 119.600 0.379 0.000 2.277 836 M HA 0.413 4.855 4.480 -0.063 0.000 0.350 836 M C 0.551 176.581 176.300 -0.450 0.000 1.180 836 M CA -0.319 55.036 55.300 0.092 0.000 1.103 836 M CB 1.446 34.072 32.600 0.044 0.000 1.577 836 M HN -0.279 nan 8.290 nan 0.000 0.459 837 A N 3.692 126.100 122.820 -0.686 0.000 2.445 837 A HA 0.313 4.595 4.320 -0.063 0.000 0.242 837 A C -1.841 175.241 177.584 -0.837 0.000 1.075 837 A CA -1.242 50.027 52.037 -1.280 0.000 0.777 837 A CB -0.447 18.224 19.000 -0.549 0.000 1.013 837 A HN 0.624 nan 8.150 nan 0.000 0.493 838 P HA -0.235 nan 4.420 nan 0.000 0.216 838 P C 1.319 178.557 177.300 -0.103 0.000 1.153 838 P CA 1.815 64.738 63.100 -0.295 0.000 0.858 838 P CB 0.079 31.711 31.700 -0.114 0.000 0.789 839 E N -0.454 119.651 120.200 -0.158 0.000 2.208 839 E HA -0.077 4.235 4.350 -0.063 0.000 0.193 839 E C 1.613 178.103 176.600 -0.184 0.000 0.988 839 E CA 1.241 57.588 56.400 -0.087 0.000 0.828 839 E CB -1.037 28.616 29.700 -0.078 0.000 0.763 839 E HN 0.155 nan 8.360 nan 0.000 0.478 840 S N 1.243 116.752 115.700 -0.318 0.000 2.371 840 S HA 0.022 4.454 4.470 -0.063 0.000 0.224 840 S C 2.132 176.489 174.600 -0.406 0.000 1.029 840 S CA 0.902 58.822 58.200 -0.466 0.000 0.978 840 S CB -0.249 62.571 63.200 -0.633 0.000 0.833 840 S HN 0.227 nan 8.310 nan 0.000 0.466 841 I N 0.166 120.480 120.570 -0.427 0.000 2.286 841 I HA -0.173 3.959 4.170 -0.063 0.000 0.248 841 I C 1.643 177.397 176.117 -0.604 0.000 1.115 841 I CA 1.532 62.499 61.300 -0.555 0.000 1.392 841 I CB -0.224 37.308 38.000 -0.780 0.000 1.065 841 I HN 0.245 nan 8.210 nan 0.000 0.418 842 F N -0.261 119.581 119.950 -0.181 0.000 2.505 842 F HA 0.092 4.582 4.527 -0.062 0.000 0.289 842 F C 1.883 177.602 175.800 -0.136 0.000 1.101 842 F CA 0.216 58.118 58.000 -0.163 0.000 1.446 842 F CB 0.011 38.925 39.000 -0.144 0.000 1.123 842 F HN 0.019 nan 8.300 nan 0.000 0.564 843 N N -1.089 117.614 118.700 0.005 0.000 2.184 843 N HA 0.067 4.770 4.740 -0.063 0.000 0.206 843 N C 0.260 175.722 175.510 -0.080 0.000 1.151 843 N CA 0.529 53.559 53.050 -0.033 0.000 0.878 843 N CB 0.358 38.825 38.487 -0.035 0.000 1.014 843 N HN 0.113 nan 8.380 nan 0.000 0.512 844 C N 1.107 120.323 119.300 -0.139 0.000 4.397 844 C HA -0.124 4.298 4.460 -0.063 0.000 0.291 844 C C 0.745 175.640 174.990 -0.159 0.000 1.408 844 C CA -0.141 58.791 59.018 -0.142 0.000 1.971 844 C CB -3.177 24.547 27.740 -0.026 0.000 1.258 844 C HN 0.326 nan 8.230 nan 0.000 0.795 845 V N -2.328 117.435 119.914 -0.251 0.000 2.427 845 V HA 0.813 4.895 4.120 -0.063 0.000 0.286 845 V C -0.418 175.453 176.094 -0.371 0.000 1.034 845 V CA -0.642 61.535 62.300 -0.205 0.000 0.893 845 V CB 1.145 32.873 31.823 -0.158 0.000 0.982 845 V HN 0.270 nan 8.190 nan 0.000 0.452 846 Y N 2.935 123.184 120.300 -0.085 0.000 2.377 846 Y HA 0.792 5.305 4.550 -0.062 0.000 0.339 846 Y C 0.831 176.536 175.900 -0.324 0.000 1.011 846 Y CA -0.166 57.880 58.100 -0.091 0.000 1.093 846 Y CB 2.324 40.816 38.460 0.054 0.000 1.201 846 Y HN 1.016 nan 8.280 nan 0.000 0.455 847 T N -2.278 112.103 114.554 -0.289 0.000 2.812 847 T HA 0.379 4.691 4.350 -0.063 0.000 0.294 847 T C 0.268 174.804 174.700 -0.272 0.000 1.159 847 T CA -0.729 60.859 62.100 -0.853 0.000 1.008 847 T CB 0.649 68.941 68.868 -0.961 0.000 1.289 847 T HN 0.228 nan 8.240 nan 0.000 0.514 848 F N 0.882 120.841 119.950 0.015 0.000 2.161 848 F HA 0.050 4.539 4.527 -0.063 0.000 0.300 848 F C 2.381 178.262 175.800 0.136 0.000 1.089 848 F CA 1.377 59.495 58.000 0.197 0.000 1.282 848 F CB -1.082 38.088 39.000 0.284 0.000 1.010 848 F HN 0.626 nan 8.300 nan 0.000 0.485 849 E N -0.309 120.043 120.200 0.254 0.000 2.216 849 E HA -0.103 4.209 4.350 -0.063 0.000 0.192 849 E C 2.301 179.022 176.600 0.203 0.000 0.988 849 E CA 1.219 57.729 56.400 0.184 0.000 0.834 849 E CB -0.332 29.465 29.700 0.162 0.000 0.772 849 E HN 0.374 nan 8.360 nan 0.000 0.479 850 S N 0.363 116.160 115.700 0.162 0.000 2.436 850 S HA -0.089 4.343 4.470 -0.063 0.000 0.228 850 S C 1.404 176.219 174.600 0.359 0.000 1.014 850 S CA 0.732 59.059 58.200 0.211 0.000 0.950 850 S CB -0.029 63.203 63.200 0.053 0.000 0.784 850 S HN 0.018 nan 8.310 nan 0.000 0.504 851 D N 1.671 122.288 120.400 0.360 0.000 2.178 851 D HA -0.010 4.592 4.640 -0.063 0.000 0.201 851 D C 1.983 178.602 176.300 0.532 0.000 0.980 851 D CA 0.723 55.004 54.000 0.468 0.000 0.842 851 D CB -0.360 40.754 40.800 0.522 0.000 0.948 851 D HN 0.310 nan 8.370 nan 0.000 0.472 852 V N 0.576 120.659 119.914 0.281 0.000 2.358 852 V HA -0.183 3.899 4.120 -0.063 0.000 0.246 852 V C 2.171 178.474 176.094 0.349 0.000 1.047 852 V CA 1.170 63.489 62.300 0.032 0.000 1.035 852 V CB -0.456 31.210 31.823 -0.263 0.000 0.658 852 V HN 0.405 nan 8.190 nan 0.000 0.452 853 W N 1.196 122.651 121.300 0.259 0.000 2.318 853 W HA -0.257 4.364 4.660 -0.064 0.000 0.313 853 W C 2.510 179.331 176.519 0.504 0.000 1.221 853 W CA 2.399 59.982 57.345 0.397 0.000 1.266 853 W CB -0.633 29.017 29.460 0.317 0.000 1.150 853 W HN 0.327 nan 8.180 nan 0.000 0.496 854 S N -0.338 115.841 115.700 0.798 0.000 2.382 854 S HA -0.265 4.167 4.470 -0.063 0.000 0.228 854 S C 1.481 176.497 174.600 0.694 0.000 1.027 854 S CA 1.634 60.289 58.200 0.758 0.000 0.991 854 S CB -1.055 62.535 63.200 0.649 0.000 0.823 854 S HN 0.453 nan 8.310 nan 0.000 0.469 855 Y N 2.463 123.080 120.300 0.528 0.000 2.224 855 Y HA -0.053 4.459 4.550 -0.064 0.000 0.289 855 Y C 2.316 178.502 175.900 0.477 0.000 1.146 855 Y CA 1.191 59.615 58.100 0.539 0.000 1.182 855 Y CB -0.911 37.914 38.460 0.608 0.000 0.983 855 Y HN 0.207 nan 8.280 nan 0.000 0.524 856 G N 1.005 110.001 108.800 0.327 0.000 2.440 856 G HA2 -0.245 3.677 3.960 -0.063 0.000 0.218 856 G HA3 -0.245 3.677 3.960 -0.063 0.000 0.218 856 G C 1.540 176.670 174.900 0.383 0.000 1.154 856 G CA 1.262 46.378 45.100 0.027 0.000 0.767 856 G HN 0.407 nan 8.290 nan 0.000 0.552 857 I N 0.380 121.307 120.570 0.596 0.000 2.315 857 I HA -0.065 4.067 4.170 -0.063 0.000 0.248 857 I C 2.426 178.784 176.117 0.401 0.000 1.117 857 I CA 0.674 62.216 61.300 0.402 0.000 1.404 857 I CB -1.199 36.861 38.000 0.100 0.000 1.071 857 I HN 0.227 nan 8.210 nan 0.000 0.419 858 F N 2.038 122.186 119.950 0.329 0.000 2.134 858 F HA -0.185 4.304 4.527 -0.063 0.000 0.299 858 F C 2.316 178.195 175.800 0.132 0.000 1.097 858 F CA 1.555 59.716 58.000 0.268 0.000 1.264 858 F CB -0.529 38.579 39.000 0.180 0.000 1.001 858 F HN -0.083 nan 8.300 nan 0.000 0.479 859 L N -1.322 119.724 121.223 -0.294 0.000 2.079 859 L HA -0.233 4.069 4.340 -0.063 0.000 0.210 859 L C 2.350 179.230 176.870 0.017 0.000 1.081 859 L CA 1.721 56.394 54.840 -0.279 0.000 0.752 859 L CB -0.938 41.041 42.059 -0.132 0.000 0.896 859 L HN 0.422 nan 8.230 nan 0.000 0.433 860 W N 1.314 122.615 121.300 0.002 0.000 2.379 860 W HA -0.177 4.444 4.660 -0.064 0.000 0.307 860 W C 2.473 178.977 176.519 -0.024 0.000 1.200 860 W CA 1.543 58.927 57.345 0.064 0.000 1.297 860 W CB 0.041 29.580 29.460 0.132 0.000 1.140 860 W HN 0.079 nan 8.180 nan 0.000 0.507 861 E N -0.091 120.271 120.200 0.271 0.000 2.085 861 E HA -0.298 4.014 4.350 -0.063 0.000 0.194 861 E C 1.973 178.473 176.600 -0.167 0.000 0.994 861 E CA 1.570 58.050 56.400 0.133 0.000 0.801 861 E CB -0.673 29.189 29.700 0.270 0.000 0.743 861 E HN 0.233 nan 8.360 nan 0.000 0.453 862 L N 0.045 121.036 121.223 -0.386 0.000 1.976 862 L HA -0.137 4.165 4.340 -0.063 0.000 0.209 862 L C 1.906 178.443 176.870 -0.555 0.000 1.071 862 L CA 1.747 56.263 54.840 -0.541 0.000 0.746 862 L CB -0.444 41.084 42.059 -0.886 0.000 0.890 862 L HN 0.032 nan 8.230 nan 0.000 0.432 863 F N -1.176 118.559 119.950 -0.358 0.000 2.748 863 F HA 0.024 4.513 4.527 -0.063 0.000 0.299 863 F C 2.088 177.618 175.800 -0.449 0.000 1.154 863 F CA 0.591 58.377 58.000 -0.357 0.000 1.446 863 F CB -0.260 38.567 39.000 -0.289 0.000 1.112 863 F HN 0.015 nan 8.300 nan 0.000 0.584 864 S N 0.190 115.610 115.700 -0.466 0.000 2.605 864 S HA 0.190 4.622 4.470 -0.063 0.000 0.217 864 S C 0.807 175.218 174.600 -0.314 0.000 0.958 864 S CA -0.114 57.759 58.200 -0.544 0.000 0.919 864 S CB -0.380 62.176 63.200 -1.073 0.000 0.780 864 S HN 0.318 nan 8.310 nan 0.000 0.507 865 L N 0.475 121.514 121.223 -0.307 0.000 3.634 865 L HA -0.268 4.034 4.340 -0.063 0.000 0.423 865 L C 0.972 177.772 176.870 -0.117 0.000 1.253 865 L CA 0.126 54.818 54.840 -0.247 0.000 0.885 865 L CB -2.465 39.428 42.059 -0.277 0.000 1.789 865 L HN 0.508 nan 8.230 nan 0.000 0.904 866 G N -1.503 107.251 108.800 -0.077 0.000 2.132 866 G HA2 -0.256 3.667 3.960 -0.063 0.000 0.234 866 G HA3 -0.256 3.667 3.960 -0.063 0.000 0.234 866 G C 0.283 175.239 174.900 0.092 0.000 0.989 866 G CA 0.213 45.337 45.100 0.039 0.000 0.676 866 G HN 0.468 nan 8.290 nan 0.000 0.522 867 S N 0.731 116.469 115.700 0.064 0.000 2.560 867 S HA 0.485 4.917 4.470 -0.063 0.000 0.284 867 S C 1.078 175.875 174.600 0.328 0.000 1.327 867 S CA 0.295 58.600 58.200 0.175 0.000 1.055 867 S CB 1.124 64.424 63.200 0.165 0.000 0.868 867 S HN 1.553 nan 8.310 nan 0.000 0.506 868 S N 3.604 119.470 115.700 0.277 0.000 2.562 868 S HA 0.253 4.685 4.470 -0.063 0.000 0.281 868 S C -2.338 172.357 174.600 0.157 0.000 1.333 868 S CA -1.127 57.225 58.200 0.253 0.000 1.052 868 S CB -0.079 63.241 63.200 0.200 0.000 0.884 868 S HN 0.468 nan 8.310 nan 0.000 0.506 869 P HA 0.114 nan 4.420 nan 0.000 0.272 869 P C -0.656 176.419 177.300 -0.375 0.000 1.240 869 P CA -0.227 62.520 63.100 -0.588 0.000 0.791 869 P CB -0.248 30.975 31.700 -0.795 0.000 0.978 870 Y N -2.757 117.210 120.300 -0.556 0.000 2.967 870 Y HA -0.174 4.338 4.550 -0.064 0.000 0.208 870 Y C -1.652 174.166 175.900 -0.137 0.000 1.214 870 Y CA -0.350 57.605 58.100 -0.241 0.000 0.915 870 Y CB -2.721 35.719 38.460 -0.034 0.000 1.218 870 Y HN 0.353 nan 8.280 nan 0.000 0.472 871 P HA 0.159 nan 4.420 nan 0.000 0.264 871 P C 1.152 178.484 177.300 0.053 0.000 1.193 871 P CA 1.668 64.802 63.100 0.058 0.000 0.763 871 P CB 0.964 32.736 31.700 0.119 0.000 0.810 872 G N 2.414 111.235 108.800 0.034 0.000 2.168 872 G HA2 -0.302 3.620 3.960 -0.063 0.000 0.263 872 G HA3 -0.302 3.620 3.960 -0.063 0.000 0.263 872 G C 0.054 174.953 174.900 -0.002 0.000 0.977 872 G CA -0.063 45.048 45.100 0.018 0.000 0.659 872 G HN 0.497 nan 8.290 nan 0.000 0.533 873 M N 2.187 121.784 119.600 -0.006 0.000 2.055 873 M HA 0.321 4.763 4.480 -0.063 0.000 0.346 873 M C -2.123 174.096 176.300 -0.134 0.000 1.074 873 M CA -1.848 53.433 55.300 -0.033 0.000 1.009 873 M CB 1.692 34.318 32.600 0.043 0.000 1.423 873 M HN -0.051 nan 8.290 nan 0.000 0.410 874 P HA 0.058 nan 4.420 nan 0.000 0.269 874 P C -0.441 176.631 177.300 -0.380 0.000 1.209 874 P CA -0.309 62.668 63.100 -0.206 0.000 0.776 874 P CB 0.667 32.294 31.700 -0.121 0.000 0.876 875 V N 3.787 123.392 119.914 -0.515 0.000 2.364 875 V HA 0.073 4.155 4.120 -0.063 0.000 0.252 875 V C 0.593 176.449 176.094 -0.396 0.000 1.075 875 V CA 0.544 62.400 62.300 -0.740 0.000 1.033 875 V CB -1.046 30.346 31.823 -0.718 0.000 1.116 875 V HN 0.706 nan 8.190 nan 0.000 0.488 876 D N 2.372 122.597 120.400 -0.292 0.000 2.714 876 D HA 0.296 4.898 4.640 -0.063 0.000 0.278 876 D C 1.296 177.600 176.300 0.007 0.000 1.102 876 D CA -0.014 53.931 54.000 -0.091 0.000 1.108 876 D CB 0.865 41.638 40.800 -0.045 0.000 1.444 876 D HN 0.227 nan 8.370 nan 0.000 0.568 877 S N -0.659 115.124 115.700 0.139 0.000 2.400 877 S HA -0.297 4.135 4.470 -0.063 0.000 0.232 877 S C 1.528 176.235 174.600 0.178 0.000 1.025 877 S CA 1.607 59.955 58.200 0.246 0.000 0.993 877 S CB -0.641 62.653 63.200 0.156 0.000 0.808 877 S HN 0.687 nan 8.310 nan 0.000 0.478 878 K N -0.185 120.258 120.400 0.073 0.000 2.305 878 K HA 0.025 4.307 4.320 -0.063 0.000 0.199 878 K C 1.906 178.486 176.600 -0.033 0.000 1.047 878 K CA 0.644 56.942 56.287 0.018 0.000 0.976 878 K CB -0.473 32.017 32.500 -0.017 0.000 0.765 878 K HN 0.381 nan 8.250 nan 0.000 0.474 879 F N 1.553 121.374 119.950 -0.216 0.000 2.075 879 F HA -0.195 4.295 4.527 -0.061 0.000 0.297 879 F C 1.682 177.333 175.800 -0.249 0.000 1.113 879 F CA 1.584 59.376 58.000 -0.346 0.000 1.218 879 F CB -0.353 38.333 39.000 -0.524 0.000 0.984 879 F HN -0.049 nan 8.300 nan 0.000 0.472 880 Y N 0.426 120.788 120.300 0.105 0.000 2.114 880 Y HA -0.336 4.176 4.550 -0.064 0.000 0.282 880 Y C 2.697 178.664 175.900 0.111 0.000 1.165 880 Y CA 1.878 60.053 58.100 0.124 0.000 1.148 880 Y CB -0.576 38.030 38.460 0.244 0.000 0.972 880 Y HN 0.065 nan 8.280 nan 0.000 0.504 881 K N 0.784 121.295 120.400 0.185 0.000 2.026 881 K HA -0.211 4.071 4.320 -0.063 0.000 0.208 881 K C 2.053 178.645 176.600 -0.014 0.000 1.048 881 K CA 1.979 58.306 56.287 0.067 0.000 0.929 881 K CB -0.213 32.306 32.500 0.033 0.000 0.713 881 K HN 0.409 nan 8.250 nan 0.000 0.439 882 M N -0.337 119.199 119.600 -0.106 0.000 2.319 882 M HA -0.062 4.380 4.480 -0.063 0.000 0.265 882 M C 1.557 177.823 176.300 -0.056 0.000 1.068 882 M CA 1.021 56.257 55.300 -0.107 0.000 1.118 882 M CB -0.309 32.161 32.600 -0.217 0.000 1.395 882 M HN -0.027 nan 8.290 nan 0.000 0.435 883 I N 2.979 123.439 120.570 -0.184 0.000 2.179 883 I HA -0.244 3.888 4.170 -0.063 0.000 0.242 883 I C 2.559 178.716 176.117 0.066 0.000 1.088 883 I CA 1.869 63.116 61.300 -0.087 0.000 1.357 883 I CB -1.180 36.662 38.000 -0.263 0.000 1.051 883 I HN 0.533 nan 8.210 nan 0.000 0.409 884 K N 0.508 120.957 120.400 0.080 0.000 2.288 884 K HA -0.115 4.167 4.320 -0.063 0.000 0.201 884 K C 1.638 178.253 176.600 0.025 0.000 1.048 884 K CA 1.064 57.384 56.287 0.055 0.000 0.956 884 K CB -0.170 32.295 32.500 -0.058 0.000 0.746 884 K HN 0.033 nan 8.250 nan 0.000 0.461 885 E N 0.182 120.398 120.200 0.027 0.000 2.435 885 E HA 0.063 4.376 4.350 -0.063 0.000 0.195 885 E C 0.759 177.397 176.600 0.063 0.000 1.029 885 E CA 0.925 57.343 56.400 0.030 0.000 0.865 885 E CB 0.613 30.326 29.700 0.021 0.000 0.833 885 E HN 0.615 nan 8.360 nan 0.000 0.510 886 G N -0.090 108.768 108.800 0.096 0.000 2.175 886 G HA2 -0.253 3.670 3.960 -0.063 0.000 0.182 886 G HA3 -0.253 3.670 3.960 -0.063 0.000 0.182 886 G C -0.012 174.951 174.900 0.105 0.000 1.003 886 G CA -0.295 44.868 45.100 0.105 0.000 0.666 886 G HN 0.267 nan 8.290 nan 0.000 0.506 887 F N 3.407 123.355 119.950 -0.003 0.000 2.608 887 F HA 0.588 5.076 4.527 -0.064 0.000 0.380 887 F C 0.613 176.410 175.800 -0.006 0.000 1.083 887 F CA 0.007 57.996 58.000 -0.017 0.000 1.266 887 F CB 0.514 39.470 39.000 -0.073 0.000 1.076 887 F HN 0.086 nan 8.300 nan 0.000 0.574 888 R N 6.290 126.194 120.500 -0.993 0.000 2.795 888 R HA 0.375 4.677 4.340 -0.063 0.000 0.275 888 R C -0.642 174.997 176.300 -1.101 0.000 0.981 888 R CA -1.198 54.426 56.100 -0.793 0.000 0.917 888 R CB 1.834 31.987 30.300 -0.245 0.000 1.202 888 R HN 0.759 nan 8.270 nan 0.000 0.469 889 M N 1.928 121.047 119.600 -0.801 0.000 2.252 889 M HA 0.125 4.567 4.480 -0.063 0.000 0.333 889 M C 0.464 176.725 176.300 -0.065 0.000 1.111 889 M CA 0.339 55.310 55.300 -0.549 0.000 1.140 889 M CB 0.323 32.336 32.600 -0.979 0.000 1.538 889 M HN 0.266 nan 8.290 nan 0.000 0.448 890 L N 0.934 122.156 121.223 -0.002 0.000 2.476 890 L HA 0.107 4.409 4.340 -0.063 0.000 0.264 890 L C 0.878 177.741 176.870 -0.012 0.000 1.224 890 L CA -0.187 54.669 54.840 0.025 0.000 0.821 890 L CB 0.560 42.616 42.059 -0.005 0.000 1.101 890 L HN 0.682 nan 8.230 nan 0.000 0.488 891 S N 1.212 116.500 115.700 -0.688 0.000 2.560 891 S HA 0.144 4.576 4.470 -0.063 0.000 0.284 891 S C -2.156 172.250 174.600 -0.325 0.000 1.327 891 S CA -1.075 56.587 58.200 -0.897 0.000 1.055 891 S CB 0.476 62.980 63.200 -1.160 0.000 0.868 891 S HN 0.272 nan 8.310 nan 0.000 0.506 892 P HA 0.107 nan 4.420 nan 0.000 0.267 892 P C 0.677 177.750 177.300 -0.378 0.000 1.200 892 P CA -0.158 62.657 63.100 -0.474 0.000 0.772 892 P CB 0.372 31.707 31.700 -0.608 0.000 0.855 893 E N 1.784 121.731 120.200 -0.423 0.000 2.118 893 E HA -0.266 4.046 4.350 -0.063 0.000 0.195 893 E C 0.674 177.028 176.600 -0.410 0.000 0.992 893 E CA 1.280 57.401 56.400 -0.464 0.000 0.804 893 E CB -0.075 29.245 29.700 -0.633 0.000 0.741 893 E HN 0.500 nan 8.360 nan 0.000 0.458 894 H N -0.692 118.317 119.070 -0.102 0.000 2.529 894 H HA 0.336 4.854 4.556 -0.063 0.000 0.277 894 H C -0.042 175.284 175.328 -0.003 0.000 1.004 894 H CA 0.470 56.523 56.048 0.009 0.000 1.167 894 H CB 0.222 29.994 29.762 0.017 0.000 1.445 894 H HN 0.109 nan 8.280 nan 0.000 0.554 895 A N 2.908 125.650 122.820 -0.130 0.000 2.409 895 A HA 0.339 4.621 4.320 -0.063 0.000 0.267 895 A C -2.063 175.308 177.584 -0.354 0.000 1.127 895 A CA -1.183 50.555 52.037 -0.499 0.000 0.795 895 A CB 0.116 18.805 19.000 -0.518 0.000 1.061 895 A HN -0.007 nan 8.150 nan 0.000 0.502 896 P HA 0.142 nan 4.420 nan 0.000 0.266 896 P C 1.004 178.191 177.300 -0.188 0.000 1.195 896 P CA 0.596 63.569 63.100 -0.212 0.000 0.768 896 P CB 0.758 32.350 31.700 -0.179 0.000 0.838 897 A N 3.326 126.083 122.820 -0.104 0.000 1.917 897 A HA -0.276 4.006 4.320 -0.063 0.000 0.219 897 A C 1.869 179.427 177.584 -0.043 0.000 1.182 897 A CA 1.977 53.988 52.037 -0.043 0.000 0.633 897 A CB -1.128 17.853 19.000 -0.031 0.000 0.819 897 A HN 0.601 nan 8.150 nan 0.000 0.448 898 E N -0.764 119.392 120.200 -0.074 0.000 2.118 898 E HA -0.170 4.142 4.350 -0.063 0.000 0.195 898 E C 2.045 178.582 176.600 -0.104 0.000 0.992 898 E CA 1.520 57.875 56.400 -0.075 0.000 0.804 898 E CB -0.252 29.414 29.700 -0.056 0.000 0.741 898 E HN 0.499 nan 8.360 nan 0.000 0.458 899 M N -0.748 118.753 119.600 -0.165 0.000 2.200 899 M HA -0.082 4.360 4.480 -0.063 0.000 0.265 899 M C 2.038 178.224 176.300 -0.191 0.000 1.066 899 M CA 1.182 56.352 55.300 -0.217 0.000 1.127 899 M CB -0.706 31.581 32.600 -0.522 0.000 1.379 899 M HN 0.190 nan 8.290 nan 0.000 0.420 900 Y N 1.928 122.047 120.300 -0.302 0.000 2.242 900 Y HA -0.213 4.299 4.550 -0.064 0.000 0.291 900 Y C 1.797 177.547 175.900 -0.250 0.000 1.137 900 Y CA 1.448 59.392 58.100 -0.260 0.000 1.181 900 Y CB -0.398 37.946 38.460 -0.194 0.000 0.989 900 Y HN 0.252 nan 8.280 nan 0.000 0.527 901 D N 0.235 120.477 120.400 -0.263 0.000 2.123 901 D HA -0.224 4.378 4.640 -0.063 0.000 0.196 901 D C 2.360 178.460 176.300 -0.332 0.000 0.992 901 D CA 1.903 55.724 54.000 -0.298 0.000 0.833 901 D CB -0.382 40.325 40.800 -0.155 0.000 0.954 901 D HN 0.429 nan 8.370 nan 0.000 0.455 902 I N 0.266 120.681 120.570 -0.257 0.000 2.179 902 I HA -0.274 3.858 4.170 -0.063 0.000 0.242 902 I C 2.507 178.382 176.117 -0.402 0.000 1.088 902 I CA 0.814 61.984 61.300 -0.217 0.000 1.357 902 I CB -0.211 37.749 38.000 -0.066 0.000 1.051 902 I HN -0.001 nan 8.210 nan 0.000 0.409 903 M N 0.318 119.573 119.600 -0.575 0.000 2.073 903 M HA -0.285 4.157 4.480 -0.063 0.000 0.258 903 M C 2.327 177.718 176.300 -1.515 0.000 1.070 903 M CA 2.023 56.646 55.300 -1.129 0.000 1.103 903 M CB -0.505 31.436 32.600 -1.099 0.000 1.321 903 M HN 0.099 nan 8.290 nan 0.000 0.405 904 K N -0.323 119.427 120.400 -1.084 0.000 2.103 904 K HA -0.161 4.121 4.320 -0.063 0.000 0.207 904 K C 2.037 178.374 176.600 -0.438 0.000 1.048 904 K CA 2.011 57.879 56.287 -0.700 0.000 0.930 904 K CB -0.466 31.683 32.500 -0.586 0.000 0.716 904 K HN 0.556 nan 8.250 nan 0.000 0.444 905 T N -1.364 112.956 114.554 -0.390 0.000 2.904 905 T HA -0.107 4.205 4.350 -0.063 0.000 0.267 905 T C 2.271 176.848 174.700 -0.205 0.000 1.059 905 T CA 1.010 62.976 62.100 -0.223 0.000 1.137 905 T CB -0.694 68.076 68.868 -0.163 0.000 0.879 905 T HN 0.182 nan 8.240 nan 0.000 0.467 906 C N 0.236 119.324 119.300 -0.352 0.000 2.419 906 C HA 0.042 4.464 4.460 -0.063 0.000 0.281 906 C C 1.742 176.627 174.990 -0.174 0.000 1.336 906 C CA -0.300 58.560 59.018 -0.265 0.000 1.770 906 C CB -1.516 26.020 27.740 -0.340 0.000 1.929 906 C HN 0.697 nan 8.230 nan 0.000 0.509 907 W N 0.898 121.952 121.300 -0.410 0.000 3.325 907 W HA 0.299 4.921 4.660 -0.063 0.000 0.370 907 W C 0.544 176.971 176.519 -0.153 0.000 1.169 907 W CA -1.023 55.858 57.345 -0.774 0.000 1.874 907 W CB -1.250 27.622 29.460 -0.980 0.000 1.076 907 W HN 0.328 nan 8.180 nan 0.000 0.684 908 D N 0.562 121.066 120.400 0.172 0.000 2.488 908 D HA 0.082 4.685 4.640 -0.063 0.000 0.238 908 D C 1.414 177.916 176.300 0.337 0.000 1.138 908 D CA 0.509 54.625 54.000 0.193 0.000 0.873 908 D CB 1.789 42.654 40.800 0.108 0.000 1.183 908 D HN 0.072 nan 8.370 nan 0.000 0.458 909 A N 4.054 127.038 122.820 0.274 0.000 1.978 909 A HA -0.170 4.112 4.320 -0.063 0.000 0.220 909 A C 1.072 178.760 177.584 0.174 0.000 1.170 909 A CA 0.999 53.185 52.037 0.248 0.000 0.636 909 A CB -0.004 19.091 19.000 0.159 0.000 0.810 909 A HN 0.609 nan 8.150 nan 0.000 0.448 910 D N -0.844 119.640 120.400 0.140 0.000 2.339 910 D HA 0.290 4.892 4.640 -0.063 0.000 0.241 910 D C -1.858 174.516 176.300 0.123 0.000 1.183 910 D CA -2.286 51.776 54.000 0.104 0.000 0.859 910 D CB 1.214 42.059 40.800 0.075 0.000 1.067 910 D HN 0.008 nan 8.370 nan 0.000 0.484 911 P HA -0.088 nan 4.420 nan 0.000 0.218 911 P C 1.418 178.788 177.300 0.116 0.000 1.148 911 P CA 0.861 64.041 63.100 0.134 0.000 0.822 911 P CB 0.215 31.980 31.700 0.107 0.000 0.784 912 L N -1.198 120.082 121.223 0.095 0.000 2.478 912 L HA -0.013 4.289 4.340 -0.063 0.000 0.223 912 L C 1.957 178.864 176.870 0.062 0.000 1.140 912 L CA 0.958 55.847 54.840 0.082 0.000 0.842 912 L CB -0.572 41.529 42.059 0.071 0.000 0.953 912 L HN -0.033 nan 8.230 nan 0.000 0.452 913 K N 0.285 120.722 120.400 0.061 0.000 2.367 913 K HA 0.138 4.421 4.320 -0.063 0.000 0.194 913 K C 0.492 177.109 176.600 0.029 0.000 1.027 913 K CA -0.081 56.230 56.287 0.040 0.000 1.075 913 K CB 0.387 32.912 32.500 0.040 0.000 0.845 913 K HN 0.291 nan 8.250 nan 0.000 0.529 914 R N 2.222 122.749 120.500 0.046 0.000 2.643 914 R HA 0.083 4.385 4.340 -0.063 0.000 0.270 914 R C -2.240 174.048 176.300 -0.021 0.000 1.061 914 R CA -1.338 54.773 56.100 0.018 0.000 1.107 914 R CB -0.112 30.224 30.300 0.061 0.000 0.999 914 R HN 0.004 nan 8.270 nan 0.000 0.460 915 P HA -0.009 nan 4.420 nan 0.000 0.272 915 P C -0.307 176.910 177.300 -0.139 0.000 1.223 915 P CA -0.288 62.762 63.100 -0.083 0.000 0.784 915 P CB 0.685 32.331 31.700 -0.090 0.000 0.923 916 T N -1.514 112.972 114.554 -0.112 0.000 2.754 916 T HA 0.209 4.521 4.350 -0.063 0.000 0.286 916 T C 1.048 175.623 174.700 -0.208 0.000 0.997 916 T CA -0.180 61.831 62.100 -0.149 0.000 0.982 916 T CB -0.034 68.800 68.868 -0.056 0.000 1.027 916 T HN 0.101 nan 8.240 nan 0.000 0.529 917 F N 0.250 120.151 119.950 -0.082 0.000 2.259 917 F HA 0.172 4.661 4.527 -0.063 0.000 0.298 917 F C 2.557 178.299 175.800 -0.097 0.000 1.088 917 F CA 0.930 58.846 58.000 -0.141 0.000 1.358 917 F CB -0.549 38.345 39.000 -0.177 0.000 1.040 917 F HN 0.625 nan 8.300 nan 0.000 0.505 918 K N 0.379 120.834 120.400 0.093 0.000 2.063 918 K HA -0.237 4.045 4.320 -0.063 0.000 0.208 918 K C 1.996 178.626 176.600 0.049 0.000 1.048 918 K CA 1.736 58.056 56.287 0.055 0.000 0.928 918 K CB -0.151 32.362 32.500 0.023 0.000 0.713 918 K HN 0.279 nan 8.250 nan 0.000 0.442 919 Q N 0.034 119.846 119.800 0.021 0.000 2.119 919 Q HA -0.075 4.227 4.340 -0.063 0.000 0.201 919 Q C 2.145 178.164 176.000 0.031 0.000 0.972 919 Q CA 1.523 57.336 55.803 0.016 0.000 0.847 919 Q CB -0.031 28.701 28.738 -0.010 0.000 0.903 919 Q HN 0.367 nan 8.270 nan 0.000 0.433 920 I N -0.158 120.426 120.570 0.024 0.000 2.179 920 I HA -0.281 3.851 4.170 -0.063 0.000 0.242 920 I C 2.177 178.374 176.117 0.134 0.000 1.088 920 I CA 0.845 62.182 61.300 0.061 0.000 1.357 920 I CB -0.303 37.704 38.000 0.011 0.000 1.051 920 I HN 0.045 nan 8.210 nan 0.000 0.409 921 V N 0.443 120.447 119.914 0.150 0.000 2.282 921 V HA -0.363 3.719 4.120 -0.063 0.000 0.249 921 V C 2.457 178.683 176.094 0.220 0.000 1.057 921 V CA 2.021 64.461 62.300 0.234 0.000 1.032 921 V CB -0.700 31.227 31.823 0.172 0.000 0.645 921 V HN 0.495 nan 8.190 nan 0.000 0.447 922 Q N -0.927 118.952 119.800 0.131 0.000 2.119 922 Q HA -0.145 4.157 4.340 -0.063 0.000 0.201 922 Q C 2.314 178.352 176.000 0.064 0.000 0.972 922 Q CA 1.453 57.310 55.803 0.090 0.000 0.847 922 Q CB -0.174 28.599 28.738 0.059 0.000 0.903 922 Q HN 0.565 nan 8.270 nan 0.000 0.433 923 L N 0.088 121.350 121.223 0.064 0.000 2.056 923 L HA -0.185 4.117 4.340 -0.063 0.000 0.207 923 L C 2.229 179.127 176.870 0.045 0.000 1.078 923 L CA 0.994 55.860 54.840 0.043 0.000 0.749 923 L CB -0.249 41.833 42.059 0.038 0.000 0.901 923 L HN 0.253 nan 8.230 nan 0.000 0.433 924 I N -0.697 119.926 120.570 0.089 0.000 2.439 924 I HA -0.216 3.916 4.170 -0.063 0.000 0.251 924 I C 2.347 178.418 176.117 -0.078 0.000 1.139 924 I CA 0.930 62.273 61.300 0.072 0.000 1.438 924 I CB -0.230 37.901 38.000 0.217 0.000 1.085 924 I HN 0.274 nan 8.210 nan 0.000 0.427 925 E N 1.011 121.146 120.200 -0.107 0.000 2.085 925 E HA -0.305 4.007 4.350 -0.063 0.000 0.194 925 E C 2.120 178.650 176.600 -0.117 0.000 0.994 925 E CA 1.435 57.707 56.400 -0.214 0.000 0.801 925 E CB -0.024 29.638 29.700 -0.062 0.000 0.743 925 E HN 0.320 nan 8.360 nan 0.000 0.453 926 K N 0.720 121.091 120.400 -0.048 0.000 2.097 926 K HA -0.174 4.108 4.320 -0.063 0.000 0.205 926 K C 2.143 178.724 176.600 -0.031 0.000 1.050 926 K CA 1.192 57.461 56.287 -0.030 0.000 0.938 926 K CB 0.130 32.624 32.500 -0.010 0.000 0.718 926 K HN 0.055 nan 8.250 nan 0.000 0.442 927 Q N 0.252 120.035 119.800 -0.028 0.000 2.050 927 Q HA -0.135 4.167 4.340 -0.063 0.000 0.202 927 Q C 2.151 178.136 176.000 -0.025 0.000 0.980 927 Q CA 1.756 57.550 55.803 -0.016 0.000 0.840 927 Q CB -0.080 28.658 28.738 0.000 0.000 0.898 927 Q HN 0.367 nan 8.270 nan 0.000 0.424 928 I N 0.063 120.594 120.570 -0.065 0.000 2.179 928 I HA -0.298 3.834 4.170 -0.063 0.000 0.242 928 I C 2.643 178.720 176.117 -0.067 0.000 1.088 928 I CA 1.013 62.266 61.300 -0.077 0.000 1.357 928 I CB -0.345 37.555 38.000 -0.168 0.000 1.051 928 I HN 0.172 nan 8.210 nan 0.000 0.409 929 S N 0.512 116.166 115.700 -0.077 0.000 2.370 929 S HA -0.242 4.190 4.470 -0.063 0.000 0.226 929 S C 1.873 176.445 174.600 -0.048 0.000 1.033 929 S CA 1.745 59.909 58.200 -0.060 0.000 1.011 929 S CB -0.252 62.916 63.200 -0.053 0.000 0.852 929 S HN 0.456 nan 8.310 nan 0.000 0.457 930 E N 0.078 120.261 120.200 -0.028 0.000 2.358 930 E HA 0.081 4.394 4.350 -0.063 0.000 0.195 930 E C 1.686 178.300 176.600 0.023 0.000 1.010 930 E CA 0.526 56.923 56.400 -0.005 0.000 0.856 930 E CB 0.024 29.736 29.700 0.019 0.000 0.795 930 E HN 0.390 nan 8.360 nan 0.000 0.504 931 S N 0.597 116.307 115.700 0.018 0.000 2.593 931 S HA -0.027 4.405 4.470 -0.063 0.000 0.217 931 S C 0.702 175.303 174.600 0.002 0.000 0.966 931 S CA 0.181 58.415 58.200 0.058 0.000 0.914 931 S CB 0.089 63.316 63.200 0.045 0.000 0.776 931 S HN 0.359 nan 8.310 nan 0.000 0.523 932 T N 1.367 115.879 114.554 -0.070 0.000 2.916 932 T HA 0.245 4.557 4.350 -0.063 0.000 0.303 932 T C 0.304 174.893 174.700 -0.185 0.000 1.025 932 T CA -0.425 61.619 62.100 -0.094 0.000 1.142 932 T CB 0.175 68.992 68.868 -0.085 0.000 0.947 932 T HN 0.175 nan 8.240 nan 0.000 0.544 933 N N 0.992 119.621 118.700 -0.119 0.000 2.714 933 N HA -0.172 4.530 4.740 -0.063 0.000 0.250 933 N C -0.244 175.221 175.510 -0.075 0.000 1.117 933 N CA 1.141 54.119 53.050 -0.119 0.000 0.719 933 N CB -1.390 37.000 38.487 -0.161 0.000 1.081 933 N HN 0.809 nan 8.380 nan 0.000 0.557 934 H N -1.883 117.176 119.070 -0.018 0.000 3.398 934 H HA 0.339 4.857 4.556 -0.063 0.000 0.260 934 H C 0.781 176.097 175.328 -0.019 0.000 1.189 934 H CA -0.159 55.878 56.048 -0.018 0.000 1.145 934 H CB 0.657 30.408 29.762 -0.017 0.000 1.599 934 H HN 0.122 nan 8.280 nan 0.000 0.615 935 I N 0.000 120.624 120.570 0.091 0.000 2.984 935 I HA 0.000 4.132 4.170 -0.063 0.000 0.288 935 I CA 0.000 61.322 61.300 0.036 0.000 1.566 935 I CB 0.000 38.010 38.000 0.016 0.000 1.214 935 I HN 0.000 nan 8.210 nan 0.000 0.494