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 2i0y_1_A DATA FIRST_RESID 548 DATA SEQUENCE VRWKIIESYE XXSYTFIXXX XXXXXEKWEF PRNNLQFGKT LGAGAFGKVV DATA SEQUENCE EATAFGLGKE DAVLKVAVKM LKSTAHADEK EALMSELKIM SHLGQHENIV DATA SEQUENCE NLLGACTHGG PVLVITEYCC YGDLLNFLRR KRXXXXXXXX XXXXXXXXQL DATA SEQUENCE SSXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXRDLLH FSSQVAQGMA FLASKNCIHR DVAARNVLLT NGHVAKIGDF DATA SEQUENCE GLARDIMNDS NYIVKGXARL PVKWMAPESI FDCVYTVQSD VWSYGILLWE DATA SEQUENCE IFSLGLNPYP GILVNSKFYK LVKDGYQMAQ PAFAPKNIYS IMQACWALEP DATA SEQUENCE THRPTFQQIC SFLQEQAQE 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 548 V HA 0.000 nan 4.120 nan 0.000 0.244 548 V C 0.000 176.116 176.094 0.037 0.000 1.182 548 V CA 0.000 62.335 62.300 0.058 0.000 1.235 548 V CB 0.000 31.799 31.823 -0.041 0.000 1.184 549 R N -0.598 119.912 120.500 0.017 0.000 2.795 549 R HA 0.443 4.810 4.340 0.045 0.000 0.275 549 R C -1.774 174.607 176.300 0.134 0.000 0.981 549 R CA -0.480 55.637 56.100 0.028 0.000 0.917 549 R CB 1.099 31.392 30.300 -0.012 0.000 1.202 549 R HN 0.467 nan 8.270 nan 0.000 0.469 550 W N 1.672 122.868 121.300 -0.173 0.000 2.170 550 W HA 0.279 4.967 4.660 0.047 0.000 0.342 550 W C 0.779 177.241 176.519 -0.095 0.000 1.294 550 W CA 0.336 57.589 57.345 -0.154 0.000 1.246 550 W CB 0.166 29.519 29.460 -0.179 0.000 1.156 550 W HN 0.335 nan 8.180 nan 0.000 0.572 551 K N 2.707 123.169 120.400 0.104 0.000 2.557 551 K HA 0.310 4.657 4.320 0.045 0.000 0.257 551 K C -1.371 175.236 176.600 0.012 0.000 0.933 551 K CA -0.755 55.560 56.287 0.047 0.000 0.820 551 K CB 1.229 33.732 32.500 0.005 0.000 1.330 551 K HN 0.161 nan 8.250 nan 0.000 0.432 552 I N 6.375 126.961 120.570 0.026 0.000 2.371 552 I HA 0.242 4.439 4.170 0.045 0.000 0.290 552 I C 0.706 176.819 176.117 -0.007 0.000 1.028 552 I CA -0.369 60.942 61.300 0.017 0.000 1.345 552 I CB 0.176 38.207 38.000 0.052 0.000 1.407 552 I HN 0.598 nan 8.210 nan 0.000 0.501 553 I N 3.278 123.836 120.570 -0.020 0.000 3.217 553 I HA 0.568 4.765 4.170 0.045 0.000 0.308 553 I C -0.146 175.942 176.117 -0.048 0.000 1.091 553 I CA -0.957 60.324 61.300 -0.031 0.000 1.013 553 I CB 1.376 39.355 38.000 -0.034 0.000 1.250 553 I HN 0.397 nan 8.210 nan 0.000 0.496 554 E N 1.619 121.781 120.200 -0.063 0.000 2.167 554 E HA 0.347 4.725 4.350 0.045 0.000 0.284 554 E C -0.781 175.757 176.600 -0.103 0.000 1.016 554 E CA -0.465 55.868 56.400 -0.112 0.000 0.817 554 E CB 1.265 30.894 29.700 -0.117 0.000 1.080 554 E HN 0.672 nan 8.360 nan 0.000 0.397 555 S N 1.285 116.887 115.700 -0.163 0.000 3.449 555 S HA -0.230 4.267 4.470 0.045 0.000 0.857 555 S C -0.957 173.692 174.600 0.082 0.000 1.187 555 S CA 0.890 59.025 58.200 -0.108 0.000 0.927 555 S CB -0.465 62.643 63.200 -0.153 0.000 0.661 555 S HN 0.667 nan 8.310 nan 0.000 0.275 556 Y N 1.808 122.067 120.300 -0.068 0.000 2.324 556 Y HA 0.374 4.951 4.550 0.045 0.000 0.252 556 Y C -0.487 175.404 175.900 -0.015 0.000 1.714 556 Y CA 0.707 58.787 58.100 -0.034 0.000 1.044 556 Y CB -0.466 37.978 38.460 -0.028 0.000 3.986 556 Y HN 0.777 nan 8.280 nan 0.000 0.246 561 Y N 1.751 122.036 120.300 -0.024 0.000 2.352 561 Y HA 0.599 5.176 4.550 0.045 0.000 0.339 561 Y C -0.398 175.409 175.900 -0.155 0.000 0.992 561 Y CA -0.090 57.913 58.100 -0.161 0.000 1.100 561 Y CB 2.000 40.270 38.460 -0.316 0.000 1.192 561 Y HN 0.504 nan 8.280 nan 0.000 0.458 562 T N 7.962 122.221 114.554 -0.491 0.000 2.781 562 T HA 0.191 4.569 4.350 0.045 0.000 0.305 562 T C 0.468 175.030 174.700 -0.230 0.000 1.001 562 T CA -0.059 61.917 62.100 -0.206 0.000 0.950 562 T CB -0.020 68.737 68.868 -0.186 0.000 0.955 562 T HN 0.589 nan 8.240 nan 0.000 0.471 563 F N 2.359 122.404 119.950 0.157 0.000 2.317 563 F HA 0.326 4.880 4.527 0.044 0.000 0.293 563 F C 1.171 177.010 175.800 0.066 0.000 1.085 563 F CA 0.005 58.116 58.000 0.186 0.000 1.390 563 F CB 0.130 39.246 39.000 0.193 0.000 1.077 563 F HN 0.497 nan 8.300 nan 0.000 0.517 574 K N -0.144 120.255 120.400 -0.001 0.000 2.362 574 K HA -0.088 4.259 4.320 0.045 0.000 0.200 574 K C 0.874 177.356 176.600 -0.197 0.000 1.046 574 K CA 0.821 57.013 56.287 -0.159 0.000 0.952 574 K CB -0.081 32.219 32.500 -0.332 0.000 0.753 574 K HN 0.166 nan 8.250 nan 0.000 0.466 575 W N 2.142 123.489 121.300 0.078 0.000 3.047 575 W HA 0.129 4.813 4.660 0.040 0.000 0.250 575 W C 0.323 176.910 176.519 0.114 0.000 1.314 575 W CA -0.644 56.748 57.345 0.079 0.000 1.540 575 W CB 0.100 29.594 29.460 0.057 0.000 1.127 575 W HN 0.062 nan 8.180 nan 0.000 0.679 576 E N 1.040 121.414 120.200 0.289 0.000 2.465 576 E HA 0.050 4.428 4.350 0.045 0.000 0.260 576 E C -1.073 175.710 176.600 0.306 0.000 0.980 576 E CA 0.231 56.788 56.400 0.260 0.000 0.927 576 E CB 0.004 29.832 29.700 0.214 0.000 0.934 576 E HN -0.011 nan 8.360 nan 0.000 0.459 577 F N 4.999 125.023 119.950 0.122 0.000 2.565 577 F HA 0.513 5.066 4.527 0.043 0.000 0.313 577 F C -2.381 173.481 175.800 0.102 0.000 1.091 577 F CA -2.682 55.381 58.000 0.105 0.000 0.915 577 F CB 1.928 40.992 39.000 0.107 0.000 1.208 577 F HN 0.355 nan 8.300 nan 0.000 0.453 578 P HA 0.222 nan 4.420 nan 0.000 0.271 578 P C -0.043 177.137 177.300 -0.199 0.000 1.233 578 P CA -0.160 62.737 63.100 -0.339 0.000 0.764 578 P CB 0.612 32.072 31.700 -0.400 0.000 0.825 579 R N 3.518 124.030 120.500 0.020 0.000 2.152 579 R HA -0.180 4.187 4.340 0.045 0.000 0.232 579 R C 0.964 177.333 176.300 0.115 0.000 1.117 579 R CA 1.887 58.070 56.100 0.138 0.000 0.981 579 R CB -0.936 29.437 30.300 0.122 0.000 0.870 579 R HN 0.364 nan 8.270 nan 0.000 0.451 580 N N 0.502 119.218 118.700 0.027 0.000 2.512 580 N HA -0.126 4.641 4.740 0.045 0.000 0.183 580 N C 0.325 175.880 175.510 0.075 0.000 1.073 580 N CA 1.013 54.080 53.050 0.028 0.000 0.911 580 N CB -0.151 38.326 38.487 -0.018 0.000 0.964 580 N HN 0.224 nan 8.380 nan 0.000 0.447 581 N N -0.736 118.005 118.700 0.069 0.000 2.322 581 N HA 0.191 4.958 4.740 0.045 0.000 0.216 581 N C -1.295 174.525 175.510 0.517 0.000 1.144 581 N CA -0.060 53.116 53.050 0.210 0.000 0.830 581 N CB 0.188 38.617 38.487 -0.097 0.000 1.034 581 N HN 0.193 nan 8.380 nan 0.000 0.484 582 L N 0.482 121.970 121.223 0.443 0.000 2.356 582 L HA 0.392 4.759 4.340 0.045 0.000 0.277 582 L C -0.580 176.584 176.870 0.489 0.000 0.996 582 L CA -0.465 54.656 54.840 0.469 0.000 0.822 582 L CB 1.986 44.375 42.059 0.551 0.000 1.256 582 L HN -0.009 nan 8.230 nan 0.000 0.413 583 Q N 3.611 123.661 119.800 0.417 0.000 2.381 583 Q HA 0.408 4.775 4.340 0.045 0.000 0.263 583 Q C -1.302 174.904 176.000 0.344 0.000 1.030 583 Q CA -0.671 55.368 55.803 0.393 0.000 0.772 583 Q CB 0.716 29.692 28.738 0.397 0.000 1.232 583 Q HN 0.396 nan 8.270 nan 0.000 0.476 584 F N 1.463 121.429 119.950 0.026 0.000 2.471 584 F HA 0.422 4.975 4.527 0.043 0.000 0.353 584 F C 1.181 176.963 175.800 -0.029 0.000 1.113 584 F CA 0.245 58.236 58.000 -0.014 0.000 1.262 584 F CB 0.871 39.868 39.000 -0.006 0.000 1.146 584 F HN 0.607 nan 8.300 nan 0.000 0.578 585 G N 1.718 110.553 108.800 0.058 0.000 3.234 585 G HA2 0.409 4.397 3.960 0.045 0.000 0.159 585 G HA3 0.409 4.397 3.960 0.045 0.000 0.159 585 G C -0.856 174.045 174.900 0.002 0.000 1.175 585 G CA -0.931 44.170 45.100 0.002 0.000 0.900 585 G HN 0.590 nan 8.290 nan 0.000 0.621 586 K N -0.293 120.086 120.400 -0.036 0.000 2.258 586 K HA 0.428 4.775 4.320 0.045 0.000 0.264 586 K C -0.621 175.960 176.600 -0.033 0.000 1.007 586 K CA -0.082 56.192 56.287 -0.022 0.000 0.941 586 K CB 0.668 33.153 32.500 -0.025 0.000 0.966 586 K HN 0.182 nan 8.250 nan 0.000 0.480 587 T N 2.977 117.523 114.554 -0.013 0.000 2.832 587 T HA 0.151 4.528 4.350 0.045 0.000 0.296 587 T C 1.118 175.802 174.700 -0.026 0.000 0.968 587 T CA -0.524 61.565 62.100 -0.018 0.000 1.107 587 T CB 0.511 69.377 68.868 -0.004 0.000 0.916 587 T HN 0.539 nan 8.240 nan 0.000 0.517 588 L N 1.954 123.154 121.223 -0.038 0.000 2.253 588 L HA 0.395 4.762 4.340 0.045 0.000 0.205 588 L C 1.377 178.221 176.870 -0.043 0.000 1.078 588 L CA 0.138 54.957 54.840 -0.034 0.000 0.805 588 L CB -0.064 41.973 42.059 -0.036 0.000 0.963 588 L HN 0.784 nan 8.230 nan 0.000 0.459 589 G N -0.975 107.796 108.800 -0.049 0.000 2.523 589 G HA2 0.673 4.660 3.960 0.045 0.000 0.291 589 G HA3 0.673 4.660 3.960 0.045 0.000 0.291 589 G C -2.174 172.698 174.900 -0.046 0.000 1.450 589 G CA 0.136 45.206 45.100 -0.049 0.000 0.790 589 G HN 0.107 nan 8.290 nan 0.000 0.496 590 A N -1.197 121.594 122.820 -0.048 0.000 2.604 590 A HA 0.993 5.340 4.320 0.045 0.000 0.295 590 A C 0.051 177.593 177.584 -0.071 0.000 1.067 590 A CA 0.284 52.292 52.037 -0.049 0.000 0.683 590 A CB 1.453 20.431 19.000 -0.036 0.000 1.281 590 A HN 2.191 nan 8.150 nan 0.000 0.407 591 G N -1.044 107.706 108.800 -0.082 0.000 3.175 591 G HA2 0.664 4.651 3.960 0.045 0.000 0.255 591 G HA3 0.664 4.651 3.960 0.045 0.000 0.255 591 G C 0.959 175.752 174.900 -0.179 0.000 1.352 591 G CA 0.339 45.360 45.100 -0.132 0.000 1.037 591 G HN 1.700 nan 8.290 nan 0.000 0.556 592 A N -1.157 121.477 122.820 -0.311 0.000 1.933 592 A HA 0.182 4.529 4.320 0.045 0.000 0.218 592 A C 1.411 178.618 177.584 -0.628 0.000 1.175 592 A CA 1.383 53.072 52.037 -0.579 0.000 0.628 592 A CB -0.417 18.038 19.000 -0.909 0.000 0.814 592 A HN 0.504 nan 8.150 nan 0.000 0.444 593 F N -1.847 118.080 119.950 -0.039 0.000 2.772 593 F HA 0.458 5.015 4.527 0.050 0.000 0.316 593 F C 0.915 176.692 175.800 -0.037 0.000 1.114 593 F CA -0.032 57.947 58.000 -0.036 0.000 1.191 593 F CB 1.017 39.998 39.000 -0.030 0.000 1.065 593 F HN 0.357 nan 8.300 nan 0.000 0.534 594 G N 1.083 109.934 108.800 0.086 0.000 2.608 594 G HA2 0.599 4.586 3.960 0.045 0.000 0.291 594 G HA3 0.599 4.586 3.960 0.045 0.000 0.291 594 G C -1.967 172.937 174.900 0.006 0.000 1.425 594 G CA -0.851 44.277 45.100 0.046 0.000 0.787 594 G HN 0.022 nan 8.290 nan 0.000 0.484 595 K N -1.587 118.815 120.400 0.003 0.000 2.575 595 K HA 0.742 5.089 4.320 0.045 0.000 0.279 595 K C -2.126 174.461 176.600 -0.020 0.000 0.969 595 K CA -0.963 55.317 56.287 -0.012 0.000 0.868 595 K CB 2.381 34.880 32.500 -0.002 0.000 1.457 595 K HN 0.941 nan 8.250 nan 0.000 0.426 596 V N 1.893 121.783 119.914 -0.041 0.000 2.604 596 V HA 0.697 4.844 4.120 0.045 0.000 0.305 596 V C -1.028 175.020 176.094 -0.077 0.000 1.043 596 V CA -0.391 61.869 62.300 -0.066 0.000 0.888 596 V CB 1.637 33.410 31.823 -0.083 0.000 0.995 596 V HN 0.718 nan 8.190 nan 0.000 0.429 597 V N 3.148 122.990 119.914 -0.120 0.000 2.914 597 V HA 0.702 4.849 4.120 0.045 0.000 0.314 597 V C -0.377 175.571 176.094 -0.243 0.000 1.084 597 V CA -0.748 61.464 62.300 -0.146 0.000 0.963 597 V CB 1.818 33.574 31.823 -0.113 0.000 1.025 597 V HN 1.041 nan 8.190 nan 0.000 0.432 598 E N 2.020 122.075 120.200 -0.243 0.000 2.331 598 E HA 0.709 5.086 4.350 0.045 0.000 0.272 598 E C -0.322 176.050 176.600 -0.380 0.000 1.036 598 E CA -0.055 56.118 56.400 -0.378 0.000 0.864 598 E CB 1.466 30.901 29.700 -0.443 0.000 1.035 598 E HN 1.329 nan 8.360 nan 0.000 0.408 599 A N 3.048 125.611 122.820 -0.428 0.000 2.609 599 A HA 0.522 4.869 4.320 0.045 0.000 0.291 599 A C -1.050 176.339 177.584 -0.325 0.000 1.096 599 A CA -0.761 51.061 52.037 -0.358 0.000 0.684 599 A CB 2.046 20.722 19.000 -0.540 0.000 1.282 599 A HN 0.542 nan 8.150 nan 0.000 0.412 600 T N 1.404 115.800 114.554 -0.263 0.000 2.771 600 T HA 0.657 5.034 4.350 0.045 0.000 0.281 600 T C -0.074 174.332 174.700 -0.491 0.000 0.982 600 T CA 0.277 62.137 62.100 -0.401 0.000 0.978 600 T CB 1.331 69.932 68.868 -0.446 0.000 0.930 600 T HN 1.368 nan 8.240 nan 0.000 0.447 601 A N 3.321 125.854 122.820 -0.477 0.000 2.303 601 A HA 0.782 5.129 4.320 0.045 0.000 0.320 601 A C -0.837 176.559 177.584 -0.314 0.000 1.192 601 A CA -0.695 51.184 52.037 -0.263 0.000 0.821 601 A CB 0.231 19.066 19.000 -0.275 0.000 1.188 601 A HN 0.751 nan 8.150 nan 0.000 0.492 602 F N 1.542 121.647 119.950 0.258 0.000 2.404 602 F HA 0.542 5.095 4.527 0.043 0.000 0.354 602 F C 1.255 177.218 175.800 0.272 0.000 1.122 602 F CA 0.275 58.390 58.000 0.192 0.000 1.080 602 F CB 1.579 40.650 39.000 0.120 0.000 1.131 602 F HN 0.983 nan 8.300 nan 0.000 0.471 603 G N 3.727 112.724 108.800 0.328 0.000 2.417 603 G HA2 -0.244 3.743 3.960 0.045 0.000 0.291 603 G HA3 -0.244 3.743 3.960 0.045 0.000 0.291 603 G C -1.013 174.125 174.900 0.397 0.000 1.094 603 G CA -0.529 44.740 45.100 0.283 0.000 1.146 603 G HN 0.740 nan 8.290 nan 0.000 0.519 604 L N 0.879 122.228 121.223 0.210 0.000 2.322 604 L HA 0.737 5.104 4.340 0.045 0.000 0.281 604 L C 0.951 177.839 176.870 0.030 0.000 1.014 604 L CA 0.514 55.388 54.840 0.057 0.000 0.815 604 L CB 1.444 43.309 42.059 -0.324 0.000 1.247 604 L HN 1.847 nan 8.230 nan 0.000 0.421 605 G N 3.652 112.483 108.800 0.052 0.000 2.728 605 G HA2 -0.222 3.765 3.960 0.045 0.000 0.294 605 G HA3 -0.222 3.765 3.960 0.045 0.000 0.294 605 G C 0.152 175.073 174.900 0.035 0.000 1.342 605 G CA -0.128 44.988 45.100 0.026 0.000 0.866 605 G HN 0.676 nan 8.290 nan 0.000 0.534 606 K N 0.212 120.619 120.400 0.012 0.000 2.366 606 K HA 0.033 4.380 4.320 0.045 0.000 0.198 606 K C 1.914 178.525 176.600 0.017 0.000 1.044 606 K CA 1.283 57.577 56.287 0.011 0.000 0.973 606 K CB -0.031 32.466 32.500 -0.005 0.000 0.767 606 K HN 0.509 nan 8.250 nan 0.000 0.475 607 E N 0.746 120.956 120.200 0.017 0.000 2.479 607 E HA -0.025 4.352 4.350 0.045 0.000 0.193 607 E C -0.544 176.075 176.600 0.031 0.000 1.049 607 E CA 0.092 56.503 56.400 0.018 0.000 0.870 607 E CB 0.049 29.754 29.700 0.008 0.000 0.944 607 E HN 0.136 nan 8.360 nan 0.000 0.492 608 D N 0.414 120.843 120.400 0.048 0.000 2.708 608 D HA -0.198 4.469 4.640 0.045 0.000 0.236 608 D C -0.035 176.305 176.300 0.068 0.000 1.146 608 D CA 1.042 55.087 54.000 0.075 0.000 0.662 608 D CB -1.586 39.257 40.800 0.071 0.000 1.059 608 D HN 0.271 nan 8.370 nan 0.000 0.428 609 A N -0.558 122.286 122.820 0.040 0.000 2.346 609 A HA 0.480 4.827 4.320 0.045 0.000 0.252 609 A C 1.331 178.921 177.584 0.011 0.000 1.089 609 A CA -0.250 51.797 52.037 0.015 0.000 0.797 609 A CB 0.914 19.904 19.000 -0.017 0.000 1.047 609 A HN 0.209 nan 8.150 nan 0.000 0.494 610 V N 0.959 120.861 119.914 -0.021 0.000 3.427 610 V HA 0.078 4.225 4.120 0.045 0.000 0.305 610 V C 0.117 176.095 176.094 -0.194 0.000 1.412 610 V CA -0.103 62.141 62.300 -0.094 0.000 1.086 610 V CB -1.296 30.529 31.823 0.003 0.000 0.964 610 V HN 0.741 nan 8.190 nan 0.000 0.439 611 L N -0.266 120.878 121.223 -0.132 0.000 2.587 611 L HA 0.016 4.383 4.340 0.045 0.000 0.315 611 L C 0.290 177.043 176.870 -0.194 0.000 1.288 611 L CA 0.490 55.250 54.840 -0.133 0.000 0.849 611 L CB -0.370 41.630 42.059 -0.098 0.000 1.080 611 L HN 0.141 nan 8.230 nan 0.000 0.541 612 K N 0.842 121.143 120.400 -0.164 0.000 2.174 612 K HA 0.691 5.038 4.320 0.045 0.000 0.275 612 K C -0.570 175.917 176.600 -0.187 0.000 1.015 612 K CA -0.438 55.710 56.287 -0.232 0.000 0.933 612 K CB 0.995 33.349 32.500 -0.244 0.000 1.025 612 K HN 0.728 nan 8.250 nan 0.000 0.463 613 V N -0.874 118.883 119.914 -0.263 0.000 3.182 613 V HA 0.864 5.011 4.120 0.045 0.000 0.308 613 V C -1.254 174.712 176.094 -0.213 0.000 1.240 613 V CA -1.227 60.969 62.300 -0.174 0.000 1.063 613 V CB 1.459 33.162 31.823 -0.201 0.000 1.076 613 V HN 0.812 nan 8.190 nan 0.000 0.446 614 A N 0.541 123.289 122.820 -0.119 0.000 2.330 614 A HA 0.880 5.227 4.320 0.045 0.000 0.327 614 A C -0.772 176.702 177.584 -0.182 0.000 1.155 614 A CA -0.683 51.277 52.037 -0.128 0.000 0.803 614 A CB 1.513 20.497 19.000 -0.027 0.000 1.208 614 A HN 1.442 nan 8.150 nan 0.000 0.477 615 V N 3.488 123.257 119.914 -0.241 0.000 2.407 615 V HA 0.297 4.444 4.120 0.045 0.000 0.291 615 V C -0.216 175.787 176.094 -0.152 0.000 1.018 615 V CA -0.646 61.510 62.300 -0.239 0.000 0.842 615 V CB 1.355 32.905 31.823 -0.455 0.000 0.996 615 V HN 0.915 nan 8.190 nan 0.000 0.426 616 K N 6.652 126.997 120.400 -0.092 0.000 2.143 616 K HA 0.867 5.214 4.320 0.045 0.000 0.272 616 K C -0.399 176.191 176.600 -0.017 0.000 1.001 616 K CA -0.399 55.855 56.287 -0.054 0.000 0.915 616 K CB 1.581 34.046 32.500 -0.057 0.000 1.047 616 K HN 0.810 nan 8.250 nan 0.000 0.458 617 M N 0.473 120.077 119.600 0.006 0.000 2.644 617 M HA 0.417 4.924 4.480 0.045 0.000 0.273 617 M C -1.603 174.714 176.300 0.029 0.000 1.253 617 M CA -1.093 54.227 55.300 0.033 0.000 0.852 617 M CB 1.095 33.745 32.600 0.084 0.000 1.708 617 M HN 0.335 nan 8.290 nan 0.000 0.471 618 L N 1.362 122.602 121.223 0.028 0.000 2.439 618 L HA 0.567 4.934 4.340 0.045 0.000 0.259 618 L C 0.211 177.102 176.870 0.035 0.000 1.129 618 L CA -0.724 54.135 54.840 0.031 0.000 0.803 618 L CB 0.851 42.917 42.059 0.012 0.000 1.161 618 L HN 0.711 nan 8.230 nan 0.000 0.462 619 K N -0.357 120.073 120.400 0.051 0.000 2.210 619 K HA 0.315 4.662 4.320 0.045 0.000 0.236 619 K C 0.946 177.558 176.600 0.019 0.000 1.016 619 K CA -0.662 55.651 56.287 0.044 0.000 0.913 619 K CB 1.592 34.130 32.500 0.063 0.000 1.141 619 K HN 0.469 nan 8.250 nan 0.000 0.462 620 S N 0.289 115.994 115.700 0.007 0.000 2.419 620 S HA -0.104 4.393 4.470 0.045 0.000 0.233 620 S C 1.290 175.858 174.600 -0.054 0.000 1.016 620 S CA 1.408 59.592 58.200 -0.028 0.000 0.974 620 S CB -0.116 63.075 63.200 -0.016 0.000 0.786 620 S HN 0.591 nan 8.310 nan 0.000 0.492 621 T N 1.743 116.314 114.554 0.030 0.000 3.215 621 T HA 0.392 4.769 4.350 0.045 0.000 0.254 621 T C 0.463 175.153 174.700 -0.016 0.000 1.149 621 T CA 0.351 62.502 62.100 0.084 0.000 1.042 621 T CB -0.157 68.875 68.868 0.273 0.000 0.966 621 T HN 0.386 nan 8.240 nan 0.000 0.534 622 A N 1.024 123.767 122.820 -0.128 0.000 2.303 622 A HA 0.663 5.010 4.320 0.045 0.000 0.317 622 A C -0.128 177.226 177.584 -0.383 0.000 1.149 622 A CA -0.619 51.246 52.037 -0.287 0.000 0.822 622 A CB 0.921 19.860 19.000 -0.102 0.000 1.131 622 A HN 0.326 nan 8.150 nan 0.000 0.493 623 H N 0.008 118.932 119.070 -0.244 0.000 3.379 623 H HA 0.613 5.192 4.556 0.038 0.000 0.298 623 H C 1.706 176.958 175.328 -0.127 0.000 1.672 623 H CA 0.120 56.073 56.048 -0.157 0.000 1.446 623 H CB 1.354 31.018 29.762 -0.163 0.000 1.710 623 H HN 0.687 nan 8.280 nan 0.000 0.791 624 A N 0.577 123.455 122.820 0.097 0.000 1.859 624 A HA -0.268 4.079 4.320 0.045 0.000 0.218 624 A C 1.779 179.352 177.584 -0.018 0.000 1.209 624 A CA 2.613 54.659 52.037 0.015 0.000 0.639 624 A CB -0.895 18.099 19.000 -0.010 0.000 0.835 624 A HN 0.735 nan 8.150 nan 0.000 0.450 625 D N -0.106 120.271 120.400 -0.038 0.000 2.170 625 D HA -0.177 4.490 4.640 0.045 0.000 0.193 625 D C 1.893 178.160 176.300 -0.056 0.000 1.004 625 D CA 1.598 55.568 54.000 -0.050 0.000 0.860 625 D CB -0.388 40.373 40.800 -0.065 0.000 0.931 625 D HN 0.573 nan 8.370 nan 0.000 0.448 626 E N 0.963 121.109 120.200 -0.091 0.000 2.047 626 E HA -0.120 4.257 4.350 0.045 0.000 0.191 626 E C 2.029 178.605 176.600 -0.040 0.000 0.987 626 E CA 0.750 57.101 56.400 -0.082 0.000 0.799 626 E CB -0.348 29.260 29.700 -0.153 0.000 0.752 626 E HN 0.402 nan 8.360 nan 0.000 0.449 627 K N 0.883 121.261 120.400 -0.036 0.000 2.103 627 K HA -0.144 4.203 4.320 0.045 0.000 0.207 627 K C 2.187 178.775 176.600 -0.020 0.000 1.048 627 K CA 1.229 57.502 56.287 -0.023 0.000 0.930 627 K CB -0.090 32.401 32.500 -0.015 0.000 0.716 627 K HN 0.205 nan 8.250 nan 0.000 0.444 628 E N 0.560 120.748 120.200 -0.020 0.000 2.072 628 E HA -0.155 4.223 4.350 0.045 0.000 0.191 628 E C 2.110 178.699 176.600 -0.019 0.000 0.985 628 E CA 0.926 57.316 56.400 -0.017 0.000 0.801 628 E CB -0.099 29.591 29.700 -0.016 0.000 0.750 628 E HN 0.327 nan 8.360 nan 0.000 0.452 629 A N 1.229 124.037 122.820 -0.021 0.000 1.940 629 A HA -0.183 4.164 4.320 0.045 0.000 0.219 629 A C 2.151 179.717 177.584 -0.031 0.000 1.176 629 A CA 1.068 53.092 52.037 -0.021 0.000 0.631 629 A CB -0.469 18.522 19.000 -0.014 0.000 0.814 629 A HN 0.212 nan 8.150 nan 0.000 0.446 630 L N -1.134 120.071 121.223 -0.030 0.000 2.056 630 L HA -0.085 4.282 4.340 0.045 0.000 0.207 630 L C 2.317 179.159 176.870 -0.047 0.000 1.078 630 L CA 1.800 56.616 54.840 -0.040 0.000 0.749 630 L CB -0.464 41.577 42.059 -0.030 0.000 0.901 630 L HN 0.275 nan 8.230 nan 0.000 0.433 631 M N -1.319 118.260 119.600 -0.035 0.000 2.175 631 M HA -0.110 4.398 4.480 0.045 0.000 0.264 631 M C 2.368 178.650 176.300 -0.031 0.000 1.063 631 M CA 1.271 56.551 55.300 -0.032 0.000 1.119 631 M CB -1.255 31.333 32.600 -0.020 0.000 1.377 631 M HN 0.242 nan 8.290 nan 0.000 0.415 632 S N 0.134 115.819 115.700 -0.026 0.000 2.383 632 S HA -0.158 4.339 4.470 0.045 0.000 0.227 632 S C 1.852 176.438 174.600 -0.024 0.000 1.026 632 S CA 1.228 59.417 58.200 -0.017 0.000 0.981 632 S CB -0.191 63.002 63.200 -0.012 0.000 0.818 632 S HN 0.518 nan 8.310 nan 0.000 0.472 633 E N 0.993 121.163 120.200 -0.050 0.000 2.072 633 E HA -0.091 4.286 4.350 0.045 0.000 0.191 633 E C 2.095 178.637 176.600 -0.098 0.000 0.985 633 E CA 0.653 57.004 56.400 -0.081 0.000 0.801 633 E CB -0.163 29.458 29.700 -0.132 0.000 0.750 633 E HN 0.397 nan 8.360 nan 0.000 0.452 634 L N 0.783 121.945 121.223 -0.102 0.000 2.012 634 L HA -0.236 4.131 4.340 0.045 0.000 0.210 634 L C 2.341 179.136 176.870 -0.125 0.000 1.073 634 L CA 1.631 56.386 54.840 -0.141 0.000 0.748 634 L CB -0.170 41.822 42.059 -0.112 0.000 0.891 634 L HN 0.123 nan 8.230 nan 0.000 0.431 635 K N -0.225 120.144 120.400 -0.052 0.000 2.057 635 K HA -0.162 4.185 4.320 0.045 0.000 0.207 635 K C 1.973 178.600 176.600 0.045 0.000 1.049 635 K CA 1.384 57.670 56.287 -0.000 0.000 0.931 635 K CB -0.138 32.371 32.500 0.014 0.000 0.714 635 K HN 0.329 nan 8.250 nan 0.000 0.440 636 I N 0.741 121.339 120.570 0.048 0.000 2.179 636 I HA -0.280 3.918 4.170 0.045 0.000 0.242 636 I C 2.277 178.469 176.117 0.126 0.000 1.088 636 I CA 0.967 62.343 61.300 0.126 0.000 1.357 636 I CB -0.176 37.905 38.000 0.136 0.000 1.051 636 I HN 0.181 nan 8.210 nan 0.000 0.409 637 M N 0.444 120.055 119.600 0.017 0.000 2.159 637 M HA -0.148 4.359 4.480 0.045 0.000 0.263 637 M C 2.633 178.883 176.300 -0.083 0.000 1.063 637 M CA 1.921 57.200 55.300 -0.036 0.000 1.110 637 M CB -1.547 30.949 32.600 -0.174 0.000 1.374 637 M HN 0.365 nan 8.290 nan 0.000 0.411 638 S N -1.205 114.410 115.700 -0.143 0.000 2.453 638 S HA -0.168 4.329 4.470 0.045 0.000 0.231 638 S C 1.804 176.542 174.600 0.230 0.000 1.005 638 S CA 1.364 59.523 58.200 -0.070 0.000 0.949 638 S CB -0.624 62.530 63.200 -0.076 0.000 0.774 638 S HN 0.627 nan 8.310 nan 0.000 0.510 639 H N 1.065 120.197 119.070 0.105 0.000 2.486 639 H HA 0.364 4.947 4.556 0.045 0.000 0.287 639 H C 1.706 177.118 175.328 0.141 0.000 1.010 639 H CA 0.851 56.977 56.048 0.130 0.000 1.324 639 H CB -0.382 29.437 29.762 0.095 0.000 1.446 639 H HN 0.312 nan 8.280 nan 0.000 0.537 640 L N -0.171 121.011 121.223 -0.068 0.000 2.046 640 L HA 0.081 4.448 4.340 0.045 0.000 0.208 640 L C 1.214 178.172 176.870 0.148 0.000 1.077 640 L CA 0.823 55.617 54.840 -0.077 0.000 0.747 640 L CB -0.738 41.403 42.059 0.137 0.000 0.896 640 L HN 0.643 nan 8.230 nan 0.000 0.432 641 G N -0.539 108.396 108.800 0.225 0.000 2.712 641 G HA2 -0.178 3.809 3.960 0.045 0.000 0.683 641 G HA3 -0.178 3.809 3.960 0.045 0.000 0.683 641 G C -0.733 174.344 174.900 0.295 0.000 1.320 641 G CA -0.783 44.485 45.100 0.280 0.000 0.847 641 G HN 0.173 nan 8.290 nan 0.000 0.553 642 Q N 0.006 119.915 119.800 0.181 0.000 2.306 642 Q HA 0.563 4.930 4.340 0.045 0.000 0.241 642 Q C -0.019 175.899 176.000 -0.138 0.000 0.948 642 Q CA -0.427 55.412 55.803 0.059 0.000 0.886 642 Q CB 1.455 30.226 28.738 0.056 0.000 1.227 642 Q HN 0.678 nan 8.270 nan 0.000 0.457 643 H N 1.049 119.918 119.070 -0.336 0.000 3.086 643 H HA 0.005 4.588 4.556 0.045 0.000 0.353 643 H C 0.219 175.396 175.328 -0.253 0.000 1.134 643 H CA -0.238 55.501 56.048 -0.515 0.000 1.248 643 H CB 1.529 30.570 29.762 -1.200 0.000 1.878 643 H HN 0.864 nan 8.280 nan 0.000 0.527 644 E N 2.824 122.770 120.200 -0.423 0.000 2.209 644 E HA -0.187 4.190 4.350 0.045 0.000 0.196 644 E C -0.126 176.506 176.600 0.053 0.000 0.993 644 E CA 1.395 57.702 56.400 -0.156 0.000 0.819 644 E CB -0.072 29.501 29.700 -0.212 0.000 0.745 644 E HN 0.513 nan 8.360 nan 0.000 0.477 645 N N 0.272 119.154 118.700 0.304 0.000 2.321 645 N HA 0.188 4.955 4.740 0.045 0.000 0.242 645 N C -0.638 174.971 175.510 0.165 0.000 1.141 645 N CA -0.143 53.034 53.050 0.212 0.000 0.864 645 N CB 0.629 39.241 38.487 0.209 0.000 1.100 645 N HN 0.034 nan 8.380 nan 0.000 0.510 646 I N 0.783 121.446 120.570 0.155 0.000 2.646 646 I HA 0.261 4.458 4.170 0.045 0.000 0.299 646 I C 0.137 176.330 176.117 0.127 0.000 1.036 646 I CA -0.994 60.408 61.300 0.169 0.000 1.074 646 I CB 2.075 40.185 38.000 0.183 0.000 1.258 646 I HN -0.258 nan 8.210 nan 0.000 0.430 647 V N 6.133 126.127 119.914 0.134 0.000 2.326 647 V HA 0.106 4.253 4.120 0.045 0.000 0.249 647 V C 0.607 176.722 176.094 0.035 0.000 1.114 647 V CA -0.565 61.789 62.300 0.090 0.000 1.028 647 V CB -0.998 30.925 31.823 0.167 0.000 1.170 647 V HN 0.606 nan 8.190 nan 0.000 0.494 648 N N 3.096 121.812 118.700 0.027 0.000 2.479 648 N HA 0.127 4.894 4.740 0.045 0.000 0.257 648 N C -0.218 175.266 175.510 -0.043 0.000 1.232 648 N CA -0.436 52.620 53.050 0.010 0.000 0.920 648 N CB 1.413 39.919 38.487 0.032 0.000 1.105 648 N HN 0.455 nan 8.380 nan 0.000 0.444 649 L N 2.136 123.293 121.223 -0.110 0.000 2.380 649 L HA 0.129 4.496 4.340 0.045 0.000 0.273 649 L C 0.636 177.443 176.870 -0.105 0.000 1.138 649 L CA 0.465 55.158 54.840 -0.245 0.000 0.832 649 L CB 0.346 42.062 42.059 -0.571 0.000 1.124 649 L HN 0.549 nan 8.230 nan 0.000 0.454 650 L N 4.150 125.351 121.223 -0.036 0.000 2.803 650 L HA 0.559 4.926 4.340 0.045 0.000 0.246 650 L C 0.777 177.790 176.870 0.239 0.000 1.100 650 L CA 0.296 55.215 54.840 0.132 0.000 0.919 650 L CB 0.370 42.418 42.059 -0.018 0.000 1.285 650 L HN 0.832 nan 8.230 nan 0.000 0.522 651 G N -0.139 108.743 108.800 0.138 0.000 2.342 651 G HA2 0.645 4.632 3.960 0.045 0.000 0.297 651 G HA3 0.645 4.632 3.960 0.045 0.000 0.297 651 G C -2.211 172.755 174.900 0.111 0.000 1.313 651 G CA 0.134 45.374 45.100 0.233 0.000 0.830 651 G HN 0.074 nan 8.290 nan 0.000 0.506 652 A N -1.676 121.259 122.820 0.193 0.000 2.612 652 A HA 0.676 5.023 4.320 0.045 0.000 0.293 652 A C -1.164 176.521 177.584 0.167 0.000 1.075 652 A CA -0.259 51.851 52.037 0.122 0.000 0.680 652 A CB 1.163 20.201 19.000 0.064 0.000 1.279 652 A HN 1.741 nan 8.150 nan 0.000 0.411 653 C N 1.939 121.307 119.300 0.114 0.000 2.335 653 C HA 0.600 5.087 4.460 0.045 0.000 0.318 653 C C 1.364 176.356 174.990 0.003 0.000 1.150 653 C CA 0.238 59.318 59.018 0.104 0.000 1.466 653 C CB -0.126 27.705 27.740 0.152 0.000 2.024 653 C HN 0.978 nan 8.230 nan 0.000 0.429 654 T N -2.473 112.006 114.554 -0.125 0.000 3.044 654 T HA 0.217 4.595 4.350 0.045 0.000 0.260 654 T C 0.326 174.768 174.700 -0.430 0.000 1.019 654 T CA 0.342 62.269 62.100 -0.287 0.000 0.921 654 T CB 0.045 68.687 68.868 -0.377 0.000 1.053 654 T HN 0.717 nan 8.240 nan 0.000 0.533 655 H N -0.137 118.966 119.070 0.055 0.000 2.797 655 H HA 0.562 5.125 4.556 0.011 0.000 0.372 655 H C 1.188 176.535 175.328 0.031 0.000 1.168 655 H CA -0.418 55.653 56.048 0.039 0.000 1.163 655 H CB 1.447 31.230 29.762 0.036 0.000 1.778 655 H HN 0.229 nan 8.280 nan 0.000 0.551 656 G N 0.185 109.077 108.800 0.153 0.000 2.179 656 G HA2 -0.018 3.969 3.960 0.045 0.000 0.257 656 G HA3 -0.018 3.969 3.960 0.045 0.000 0.257 656 G C 0.530 175.459 174.900 0.049 0.000 1.010 656 G CA 0.787 45.935 45.100 0.080 0.000 0.736 656 G HN 1.249 nan 8.290 nan 0.000 0.513 657 G N -1.770 107.058 108.800 0.047 0.000 2.359 657 G HA2 0.532 4.519 3.960 0.045 0.000 0.293 657 G HA3 0.532 4.519 3.960 0.045 0.000 0.293 657 G C -2.876 172.037 174.900 0.023 0.000 1.300 657 G CA -0.033 45.082 45.100 0.025 0.000 0.888 657 G HN 0.529 nan 8.290 nan 0.000 0.541 658 P HA 0.345 nan 4.420 nan 0.000 0.266 658 P C 0.282 177.597 177.300 0.026 0.000 1.193 658 P CA -0.411 62.700 63.100 0.018 0.000 0.770 658 P CB 0.683 32.395 31.700 0.019 0.000 0.836 659 V N 4.190 124.110 119.914 0.011 0.000 2.529 659 V HA 0.031 4.178 4.120 0.045 0.000 0.292 659 V C 0.470 176.580 176.094 0.028 0.000 1.028 659 V CA 0.538 62.839 62.300 0.003 0.000 1.074 659 V CB -0.413 31.399 31.823 -0.017 0.000 0.958 659 V HN 0.294 nan 8.190 nan 0.000 0.481 660 L N 5.777 127.025 121.223 0.043 0.000 2.362 660 L HA 0.616 4.983 4.340 0.045 0.000 0.275 660 L C -0.721 176.160 176.870 0.020 0.000 0.998 660 L CA -0.780 54.096 54.840 0.060 0.000 0.820 660 L CB 2.094 44.236 42.059 0.139 0.000 1.270 660 L HN 0.304 nan 8.230 nan 0.000 0.415 661 V N 4.413 124.315 119.914 -0.020 0.000 2.357 661 V HA 0.422 4.569 4.120 0.045 0.000 0.284 661 V C 0.110 176.155 176.094 -0.081 0.000 1.018 661 V CA -0.320 61.944 62.300 -0.060 0.000 0.841 661 V CB 1.715 33.485 31.823 -0.089 0.000 0.991 661 V HN 0.505 nan 8.190 nan 0.000 0.437 662 I N 5.458 125.978 120.570 -0.084 0.000 2.315 662 I HA 0.538 4.736 4.170 0.045 0.000 0.291 662 I C 0.622 176.667 176.117 -0.120 0.000 1.006 662 I CA 0.079 61.310 61.300 -0.116 0.000 1.265 662 I CB 1.523 39.441 38.000 -0.138 0.000 1.387 662 I HN 0.758 nan 8.210 nan 0.000 0.475 663 T N 1.236 115.724 114.554 -0.111 0.000 2.888 663 T HA 0.468 4.846 4.350 0.045 0.000 0.288 663 T C -0.270 174.393 174.700 -0.061 0.000 1.063 663 T CA -1.049 60.999 62.100 -0.086 0.000 1.010 663 T CB 1.385 70.209 68.868 -0.072 0.000 1.214 663 T HN 0.489 nan 8.240 nan 0.000 0.533 664 E N 0.094 120.272 120.200 -0.036 0.000 2.418 664 E HA 0.199 4.576 4.350 0.045 0.000 0.261 664 E C -1.283 175.322 176.600 0.008 0.000 1.070 664 E CA -0.296 56.093 56.400 -0.019 0.000 0.931 664 E CB 0.326 30.014 29.700 -0.020 0.000 0.954 664 E HN 0.585 nan 8.360 nan 0.000 0.439 665 Y N 1.266 121.489 120.300 -0.128 0.000 2.360 665 Y HA 0.308 4.885 4.550 0.045 0.000 0.337 665 Y C -1.024 174.787 175.900 -0.148 0.000 1.039 665 Y CA -1.386 56.624 58.100 -0.150 0.000 1.109 665 Y CB 0.997 39.357 38.460 -0.166 0.000 1.201 665 Y HN 0.449 nan 8.280 nan 0.000 0.458 666 C N 6.906 125.721 119.300 -0.807 0.000 2.250 666 C HA 0.173 4.660 4.460 0.045 0.000 0.319 666 C C 1.819 176.182 174.990 -1.045 0.000 1.124 666 C CA -0.957 57.638 59.018 -0.706 0.000 1.527 666 C CB -1.626 25.886 27.740 -0.381 0.000 2.001 666 C HN 1.150 nan 8.230 nan 0.000 0.435 667 C N 0.577 119.217 119.300 -1.098 0.000 2.403 667 C HA -0.188 4.299 4.460 0.045 0.000 0.279 667 C C 1.870 176.513 174.990 -0.578 0.000 1.269 667 C CA 1.049 59.547 59.018 -0.865 0.000 1.774 667 C CB -1.757 25.599 27.740 -0.640 0.000 1.993 667 C HN 0.831 nan 8.230 nan 0.000 0.496 668 Y N 2.294 122.417 120.300 -0.295 0.000 2.511 668 Y HA 0.380 4.958 4.550 0.046 0.000 0.279 668 Y C 2.001 177.820 175.900 -0.135 0.000 1.157 668 Y CA 0.513 58.509 58.100 -0.172 0.000 1.300 668 Y CB -0.481 37.849 38.460 -0.217 0.000 1.052 668 Y HN 0.735 nan 8.280 nan 0.000 0.529 669 G N 1.166 109.902 108.800 -0.105 0.000 2.593 669 G HA2 -0.271 3.716 3.960 0.045 0.000 0.237 669 G HA3 -0.271 3.716 3.960 0.045 0.000 0.237 669 G C -0.831 174.018 174.900 -0.085 0.000 1.312 669 G CA -0.321 44.721 45.100 -0.098 0.000 0.896 669 G HN 0.331 nan 8.290 nan 0.000 0.574 670 D N 0.245 120.612 120.400 -0.055 0.000 2.341 670 D HA 0.314 4.981 4.640 0.045 0.000 0.245 670 D C 1.654 177.950 176.300 -0.007 0.000 1.106 670 D CA -0.203 53.773 54.000 -0.039 0.000 0.905 670 D CB 1.707 42.496 40.800 -0.018 0.000 1.202 670 D HN 0.648 nan 8.370 nan 0.000 0.426 671 L N 2.130 123.321 121.223 -0.054 0.000 2.083 671 L HA -0.146 4.221 4.340 0.045 0.000 0.209 671 L C 2.067 178.949 176.870 0.022 0.000 1.083 671 L CA 1.239 56.018 54.840 -0.100 0.000 0.752 671 L CB -0.859 41.066 42.059 -0.223 0.000 0.899 671 L HN 0.564 nan 8.230 nan 0.000 0.433 672 L N -0.001 121.247 121.223 0.042 0.000 1.994 672 L HA -0.220 4.147 4.340 0.045 0.000 0.208 672 L C 2.286 179.198 176.870 0.070 0.000 1.071 672 L CA 1.837 56.720 54.840 0.071 0.000 0.745 672 L CB -1.129 40.984 42.059 0.090 0.000 0.892 672 L HN 0.378 nan 8.230 nan 0.000 0.431 673 N N -0.971 117.773 118.700 0.073 0.000 2.166 673 N HA -0.224 4.543 4.740 0.045 0.000 0.186 673 N C 1.878 177.434 175.510 0.077 0.000 1.019 673 N CA 1.558 54.648 53.050 0.067 0.000 0.856 673 N CB -0.418 38.108 38.487 0.065 0.000 0.993 673 N HN 0.431 nan 8.380 nan 0.000 0.426 674 F N 1.887 121.813 119.950 -0.039 0.000 2.134 674 F HA -0.059 4.496 4.527 0.045 0.000 0.299 674 F C 2.111 177.878 175.800 -0.055 0.000 1.097 674 F CA 1.033 59.004 58.000 -0.048 0.000 1.264 674 F CB -0.293 38.657 39.000 -0.083 0.000 1.001 674 F HN -0.071 nan 8.300 nan 0.000 0.479 675 L N -0.234 120.978 121.223 -0.018 0.000 2.093 675 L HA -0.162 4.205 4.340 0.045 0.000 0.208 675 L C 2.565 179.345 176.870 -0.149 0.000 1.085 675 L CA 1.255 56.029 54.840 -0.109 0.000 0.755 675 L CB -0.607 41.442 42.059 -0.018 0.000 0.904 675 L HN 0.026 nan 8.230 nan 0.000 0.435 676 R N 0.258 120.709 120.500 -0.083 0.000 2.148 676 R HA -0.106 4.261 4.340 0.045 0.000 0.227 676 R C 2.140 178.379 176.300 -0.101 0.000 1.103 676 R CA 1.048 57.109 56.100 -0.065 0.000 0.983 676 R CB -0.136 30.157 30.300 -0.011 0.000 0.874 676 R HN 0.460 nan 8.270 nan 0.000 0.451 677 R N -0.265 120.145 120.500 -0.150 0.000 2.317 677 R HA 0.132 4.499 4.340 0.045 0.000 0.208 677 R C 0.896 177.051 176.300 -0.241 0.000 0.914 677 R CA 0.323 56.328 56.100 -0.158 0.000 1.060 677 R CB 0.340 30.566 30.300 -0.124 0.000 1.015 677 R HN -0.119 nan 8.270 nan 0.000 0.498 678 K N 1.214 121.416 120.400 -0.329 0.000 2.358 678 K HA 0.209 4.556 4.320 0.045 0.000 0.200 678 K C 0.306 176.748 176.600 -0.264 0.000 1.030 678 K CA -0.118 55.949 56.287 -0.367 0.000 1.097 678 K CB 0.605 32.754 32.500 -0.585 0.000 0.862 678 K HN 0.179 nan 8.250 nan 0.000 0.534 697 L N 1.527 122.641 121.223 -0.182 0.000 2.334 697 L HA 0.550 4.917 4.340 0.045 0.000 0.277 697 L C 0.654 177.419 176.870 -0.174 0.000 1.075 697 L CA -0.210 54.527 54.840 -0.171 0.000 0.804 697 L CB 1.393 43.342 42.059 -0.184 0.000 1.174 697 L HN 0.745 nan 8.230 nan 0.000 0.438 698 S N 0.713 116.316 115.700 -0.160 0.000 2.704 698 S HA 0.592 5.089 4.470 0.045 0.000 0.305 698 S C 0.002 174.515 174.600 -0.145 0.000 1.107 698 S CA -0.724 57.395 58.200 -0.135 0.000 0.993 698 S CB 1.717 64.853 63.200 -0.106 0.000 1.110 698 S HN 0.645 nan 8.310 nan 0.000 0.534 754 D N 1.574 121.792 120.400 -0.304 0.000 2.117 754 D HA -0.105 4.562 4.640 0.045 0.000 0.197 754 D C 1.809 177.674 176.300 -0.726 0.000 0.987 754 D CA 1.471 55.188 54.000 -0.472 0.000 0.829 754 D CB -0.034 40.493 40.800 -0.455 0.000 0.961 754 D HN 0.317 nan 8.370 nan 0.000 0.460 755 L N 0.191 121.144 121.223 -0.451 0.000 2.046 755 L HA -0.140 4.228 4.340 0.045 0.000 0.208 755 L C 2.366 179.138 176.870 -0.165 0.000 1.077 755 L CA 0.513 55.133 54.840 -0.367 0.000 0.747 755 L CB -0.323 41.429 42.059 -0.512 0.000 0.896 755 L HN 0.108 nan 8.230 nan 0.000 0.432 756 L N -0.721 120.463 121.223 -0.064 0.000 2.141 756 L HA -0.198 4.169 4.340 0.045 0.000 0.209 756 L C 2.732 179.620 176.870 0.030 0.000 1.094 756 L CA 1.701 56.578 54.840 0.063 0.000 0.763 756 L CB -1.463 40.563 42.059 -0.054 0.000 0.908 756 L HN 0.366 nan 8.230 nan 0.000 0.437 757 H N -1.004 118.026 119.070 -0.066 0.000 2.357 757 H HA -0.078 4.505 4.556 0.045 0.000 0.301 757 H C 2.365 177.749 175.328 0.093 0.000 1.082 757 H CA 0.986 57.009 56.048 -0.042 0.000 1.342 757 H CB -0.471 29.195 29.762 -0.161 0.000 1.389 757 H HN 0.279 nan 8.280 nan 0.000 0.511 758 F N 0.799 120.842 119.950 0.155 0.000 2.095 758 F HA -0.233 4.322 4.527 0.046 0.000 0.298 758 F C 2.788 178.675 175.800 0.146 0.000 1.104 758 F CA 0.770 58.829 58.000 0.099 0.000 1.232 758 F CB -0.099 38.912 39.000 0.019 0.000 0.987 758 F HN 0.062 nan 8.300 nan 0.000 0.475 759 S N -0.251 115.672 115.700 0.372 0.000 2.359 759 S HA -0.193 4.304 4.470 0.045 0.000 0.224 759 S C 2.117 176.960 174.600 0.405 0.000 1.035 759 S CA 1.531 59.964 58.200 0.390 0.000 1.018 759 S CB -0.459 62.995 63.200 0.423 0.000 0.876 759 S HN 0.237 nan 8.310 nan 0.000 0.448 760 S N 1.531 117.419 115.700 0.314 0.000 2.368 760 S HA -0.125 4.373 4.470 0.045 0.000 0.224 760 S C 2.064 176.800 174.600 0.226 0.000 1.029 760 S CA 1.001 59.354 58.200 0.255 0.000 0.988 760 S CB -0.331 63.001 63.200 0.220 0.000 0.838 760 S HN 0.528 nan 8.310 nan 0.000 0.462 761 Q N 0.371 120.313 119.800 0.237 0.000 2.084 761 Q HA -0.070 4.297 4.340 0.045 0.000 0.202 761 Q C 2.245 178.353 176.000 0.180 0.000 0.978 761 Q CA 1.366 57.287 55.803 0.198 0.000 0.844 761 Q CB -0.337 28.523 28.738 0.202 0.000 0.898 761 Q HN 0.362 nan 8.270 nan 0.000 0.426 762 V N 0.861 120.910 119.914 0.226 0.000 2.427 762 V HA -0.225 3.922 4.120 0.045 0.000 0.248 762 V C 2.218 178.365 176.094 0.088 0.000 1.051 762 V CA 1.662 64.082 62.300 0.200 0.000 1.048 762 V CB -0.871 31.146 31.823 0.323 0.000 0.666 762 V HN 0.384 nan 8.190 nan 0.000 0.456 763 A N -0.790 122.104 122.820 0.123 0.000 1.969 763 A HA -0.255 4.092 4.320 0.045 0.000 0.218 763 A C 2.184 179.720 177.584 -0.080 0.000 1.169 763 A CA 1.711 53.686 52.037 -0.104 0.000 0.635 763 A CB -0.386 18.619 19.000 0.008 0.000 0.810 763 A HN 0.616 nan 8.150 nan 0.000 0.445 764 Q N -0.814 119.003 119.800 0.028 0.000 2.079 764 Q HA -0.079 4.288 4.340 0.045 0.000 0.200 764 Q C 2.240 178.182 176.000 -0.096 0.000 0.974 764 Q CA 1.196 57.031 55.803 0.054 0.000 0.840 764 Q CB -0.411 28.427 28.738 0.167 0.000 0.898 764 Q HN 0.672 nan 8.270 nan 0.000 0.430 765 G N 0.518 109.242 108.800 -0.128 0.000 2.418 765 G HA2 -0.218 3.769 3.960 0.045 0.000 0.217 765 G HA3 -0.218 3.769 3.960 0.045 0.000 0.217 765 G C 1.371 176.120 174.900 -0.251 0.000 1.158 765 G CA 0.605 45.557 45.100 -0.247 0.000 0.771 765 G HN 0.133 nan 8.290 nan 0.000 0.545 766 M N 1.158 120.522 119.600 -0.393 0.000 2.175 766 M HA 0.128 4.635 4.480 0.045 0.000 0.264 766 M C 2.961 178.929 176.300 -0.552 0.000 1.063 766 M CA 1.050 55.899 55.300 -0.752 0.000 1.119 766 M CB -1.158 30.421 32.600 -1.703 0.000 1.377 766 M HN 0.311 nan 8.290 nan 0.000 0.415 767 A N -0.386 122.263 122.820 -0.285 0.000 1.969 767 A HA -0.181 4.166 4.320 0.045 0.000 0.218 767 A C 2.090 179.675 177.584 0.002 0.000 1.169 767 A CA 1.150 53.182 52.037 -0.009 0.000 0.635 767 A CB -0.960 18.084 19.000 0.074 0.000 0.810 767 A HN 0.421 nan 8.150 nan 0.000 0.445 768 F N 0.626 120.441 119.950 -0.224 0.000 2.113 768 F HA -0.111 4.443 4.527 0.044 0.000 0.297 768 F C 1.881 177.581 175.800 -0.166 0.000 1.103 768 F CA 1.621 59.495 58.000 -0.210 0.000 1.248 768 F CB -0.370 38.339 39.000 -0.485 0.000 0.999 768 F HN 0.137 nan 8.300 nan 0.000 0.475 769 L N 0.057 121.110 121.223 -0.285 0.000 2.017 769 L HA -0.220 4.147 4.340 0.045 0.000 0.208 769 L C 2.838 179.549 176.870 -0.265 0.000 1.073 769 L CA 1.280 55.883 54.840 -0.395 0.000 0.745 769 L CB -1.311 40.483 42.059 -0.440 0.000 0.894 769 L HN 0.264 nan 8.230 nan 0.000 0.432 770 A N 0.262 123.012 122.820 -0.117 0.000 1.917 770 A HA -0.264 4.084 4.320 0.045 0.000 0.219 770 A C 2.485 180.105 177.584 0.060 0.000 1.182 770 A CA 2.219 54.308 52.037 0.087 0.000 0.633 770 A CB -0.803 18.366 19.000 0.281 0.000 0.819 770 A HN 0.558 nan 8.150 nan 0.000 0.448 771 S N -0.979 114.688 115.700 -0.054 0.000 2.474 771 S HA -0.048 4.449 4.470 0.045 0.000 0.235 771 S C 1.255 175.787 174.600 -0.113 0.000 0.997 771 S CA 1.191 59.350 58.200 -0.068 0.000 0.949 771 S CB -0.078 63.082 63.200 -0.067 0.000 0.766 771 S HN 0.459 nan 8.310 nan 0.000 0.517 772 K N 1.240 121.515 120.400 -0.207 0.000 2.399 772 K HA 0.259 4.606 4.320 0.045 0.000 0.204 772 K C -0.153 176.407 176.600 -0.067 0.000 1.023 772 K CA -0.197 55.981 56.287 -0.183 0.000 1.127 772 K CB -0.223 32.055 32.500 -0.370 0.000 0.856 772 K HN 0.285 nan 8.250 nan 0.000 0.514 773 N N 0.684 119.373 118.700 -0.018 0.000 2.721 773 N HA -0.191 4.576 4.740 0.045 0.000 0.249 773 N C -0.607 174.880 175.510 -0.037 0.000 1.072 773 N CA 0.611 53.673 53.050 0.021 0.000 0.710 773 N CB -1.940 36.563 38.487 0.027 0.000 0.993 773 N HN 0.287 nan 8.380 nan 0.000 0.547 774 C N 1.346 120.584 119.300 -0.104 0.000 2.303 774 C HA 0.693 5.180 4.460 0.045 0.000 0.326 774 C C 0.806 175.666 174.990 -0.216 0.000 1.285 774 C CA -1.053 57.869 59.018 -0.159 0.000 1.675 774 C CB -0.518 27.080 27.740 -0.238 0.000 2.289 774 C HN 0.342 nan 8.230 nan 0.000 0.512 775 I N 4.685 125.155 120.570 -0.167 0.000 2.428 775 I HA 0.383 4.580 4.170 0.045 0.000 0.296 775 I C 1.007 176.989 176.117 -0.226 0.000 0.985 775 I CA -0.245 60.978 61.300 -0.129 0.000 1.260 775 I CB 0.966 38.952 38.000 -0.024 0.000 1.389 775 I HN 0.764 nan 8.210 nan 0.000 0.484 776 H N 5.931 124.821 119.070 -0.300 0.000 2.361 776 H HA 0.172 4.756 4.556 0.047 0.000 0.308 776 H C 0.933 176.293 175.328 0.054 0.000 1.053 776 H CA 1.423 57.264 56.048 -0.345 0.000 1.377 776 H CB 0.445 30.038 29.762 -0.281 0.000 1.434 776 H HN 0.832 nan 8.280 nan 0.000 0.548 777 R N -0.477 120.244 120.500 0.368 0.000 3.922 777 R HA -0.171 4.196 4.340 0.045 0.000 0.447 777 R C -0.533 176.016 176.300 0.415 0.000 1.035 777 R CA 1.227 57.545 56.100 0.364 0.000 1.289 777 R CB -1.456 28.949 30.300 0.175 0.000 1.906 777 R HN 0.321 nan 8.270 nan 0.000 0.540 778 D N 0.280 121.043 120.400 0.605 0.000 3.007 778 D HA 0.150 4.817 4.640 0.045 0.000 0.363 778 D C -0.756 175.707 176.300 0.273 0.000 1.474 778 D CA -0.125 54.117 54.000 0.402 0.000 0.767 778 D CB 0.733 41.749 40.800 0.359 0.000 1.227 778 D HN -0.038 nan 8.370 nan 0.000 0.471 779 V N 1.216 121.164 119.914 0.057 0.000 2.485 779 V HA 0.635 4.782 4.120 0.045 0.000 0.287 779 V C 0.595 176.736 176.094 0.079 0.000 1.022 779 V CA 0.404 62.631 62.300 -0.122 0.000 1.067 779 V CB 0.452 32.263 31.823 -0.020 0.000 0.967 779 V HN 0.472 nan 8.190 nan 0.000 0.479 780 A N 4.305 127.139 122.820 0.023 0.000 2.597 780 A HA 0.751 5.098 4.320 0.045 0.000 0.292 780 A C 0.597 178.222 177.584 0.069 0.000 1.057 780 A CA 0.022 52.041 52.037 -0.030 0.000 0.674 780 A CB 0.781 19.364 19.000 -0.696 0.000 1.278 780 A HN 1.088 nan 8.150 nan 0.000 0.416 781 A N 0.811 123.725 122.820 0.156 0.000 1.978 781 A HA -0.145 4.202 4.320 0.045 0.000 0.220 781 A C 1.909 179.539 177.584 0.077 0.000 1.170 781 A CA 2.016 54.124 52.037 0.119 0.000 0.636 781 A CB -0.607 18.484 19.000 0.153 0.000 0.810 781 A HN 1.133 nan 8.150 nan 0.000 0.448 782 R N -0.924 119.604 120.500 0.047 0.000 2.237 782 R HA -0.001 4.366 4.340 0.045 0.000 0.219 782 R C 0.255 176.626 176.300 0.118 0.000 1.080 782 R CA 1.443 57.573 56.100 0.049 0.000 0.995 782 R CB -0.378 29.926 30.300 0.008 0.000 0.875 782 R HN 0.312 nan 8.270 nan 0.000 0.462 783 N N 0.688 119.489 118.700 0.169 0.000 2.238 783 N HA 0.142 4.909 4.740 0.045 0.000 0.222 783 N C -1.174 174.589 175.510 0.423 0.000 1.133 783 N CA 0.025 53.300 53.050 0.376 0.000 0.854 783 N CB 1.463 40.144 38.487 0.325 0.000 1.041 783 N HN -0.037 nan 8.380 nan 0.000 0.510 784 V N 1.816 121.877 119.914 0.245 0.000 2.409 784 V HA 0.392 4.539 4.120 0.045 0.000 0.291 784 V C -0.323 175.825 176.094 0.091 0.000 1.020 784 V CA -0.760 61.648 62.300 0.181 0.000 0.848 784 V CB 1.999 33.864 31.823 0.070 0.000 0.990 784 V HN -0.060 nan 8.190 nan 0.000 0.430 785 L N 5.493 126.775 121.223 0.098 0.000 2.334 785 L HA 0.642 5.009 4.340 0.045 0.000 0.270 785 L C -0.278 176.546 176.870 -0.076 0.000 1.018 785 L CA -0.386 54.429 54.840 -0.041 0.000 0.811 785 L CB 1.683 43.681 42.059 -0.102 0.000 1.271 785 L HN 0.441 nan 8.230 nan 0.000 0.443 786 L N 0.922 122.071 121.223 -0.123 0.000 2.356 786 L HA 0.585 4.952 4.340 0.045 0.000 0.277 786 L C 0.168 177.000 176.870 -0.063 0.000 0.996 786 L CA -0.200 54.579 54.840 -0.101 0.000 0.822 786 L CB 1.888 43.822 42.059 -0.208 0.000 1.256 786 L HN 0.617 nan 8.230 nan 0.000 0.413 787 T N 0.631 115.151 114.554 -0.056 0.000 2.797 787 T HA 0.350 4.727 4.350 0.045 0.000 0.267 787 T C 0.045 174.697 174.700 -0.080 0.000 0.986 787 T CA -0.752 61.258 62.100 -0.151 0.000 0.999 787 T CB 0.776 69.558 68.868 -0.144 0.000 1.508 787 T HN 0.585 nan 8.240 nan 0.000 0.595 788 N N 0.932 119.546 118.700 -0.144 0.000 2.293 788 N HA 0.102 4.869 4.740 0.045 0.000 0.253 788 N C 1.133 176.642 175.510 -0.001 0.000 1.248 788 N CA 1.384 54.387 53.050 -0.078 0.000 0.845 788 N CB 0.005 38.444 38.487 -0.079 0.000 1.073 788 N HN 1.049 nan 8.380 nan 0.000 0.464 789 G N 1.320 110.138 108.800 0.029 0.000 2.155 789 G HA2 -0.342 3.646 3.960 0.045 0.000 0.257 789 G HA3 -0.342 3.646 3.960 0.045 0.000 0.257 789 G C 0.187 175.141 174.900 0.090 0.000 0.983 789 G CA 0.547 45.677 45.100 0.050 0.000 0.676 789 G HN 0.950 nan 8.290 nan 0.000 0.528 790 H N -2.884 116.236 119.070 0.082 0.000 2.820 790 H HA -0.175 4.408 4.556 0.045 0.000 0.295 790 H C 0.853 176.217 175.328 0.060 0.000 1.187 790 H CA 1.055 57.072 56.048 -0.052 0.000 1.144 790 H CB -2.094 27.563 29.762 -0.175 0.000 1.354 790 H HN 0.606 nan 8.280 nan 0.000 0.395 791 V N 0.415 120.390 119.914 0.102 0.000 2.583 791 V HA 0.446 4.594 4.120 0.045 0.000 0.287 791 V C 1.140 177.284 176.094 0.083 0.000 1.051 791 V CA 0.186 62.545 62.300 0.097 0.000 1.010 791 V CB 1.602 33.450 31.823 0.041 0.000 0.988 791 V HN 0.529 nan 8.190 nan 0.000 0.478 792 A N 5.778 128.673 122.820 0.125 0.000 2.354 792 A HA 0.687 5.034 4.320 0.045 0.000 0.269 792 A C -0.011 177.629 177.584 0.093 0.000 1.109 792 A CA -0.388 51.696 52.037 0.079 0.000 0.800 792 A CB 0.424 19.491 19.000 0.111 0.000 1.045 792 A HN 0.861 nan 8.150 nan 0.000 0.489 793 K N 0.812 121.269 120.400 0.095 0.000 2.502 793 K HA 0.608 4.955 4.320 0.045 0.000 0.257 793 K C -1.001 175.726 176.600 0.212 0.000 0.938 793 K CA -0.431 55.938 56.287 0.138 0.000 0.819 793 K CB 2.325 34.891 32.500 0.111 0.000 1.333 793 K HN 0.766 nan 8.250 nan 0.000 0.434 794 I N -2.003 118.711 120.570 0.239 0.000 2.797 794 I HA 0.909 5.106 4.170 0.045 0.000 0.307 794 I C -0.113 176.143 176.117 0.232 0.000 1.033 794 I CA -0.706 60.770 61.300 0.292 0.000 1.071 794 I CB 2.219 40.411 38.000 0.321 0.000 1.255 794 I HN 0.655 nan 8.210 nan 0.000 0.445 795 G N 1.700 110.359 108.800 -0.236 0.000 2.550 795 G HA2 0.236 4.223 3.960 0.045 0.000 0.293 795 G HA3 0.236 4.223 3.960 0.045 0.000 0.293 795 G C -2.235 171.631 174.900 -1.724 0.000 1.402 795 G CA -0.499 44.087 45.100 -0.857 0.000 0.784 795 G HN 0.672 nan 8.290 nan 0.000 0.482 796 D N 0.128 119.406 120.400 -1.869 0.000 2.380 796 D HA 0.364 5.031 4.640 0.045 0.000 0.230 796 D C 0.132 176.010 176.300 -0.703 0.000 1.154 796 D CA -0.455 52.645 54.000 -1.501 0.000 0.859 796 D CB 0.316 40.277 40.800 -1.398 0.000 1.045 796 D HN 0.241 nan 8.370 nan 0.000 0.495 797 F N 1.106 120.878 119.950 -0.297 0.000 2.653 797 F HA 0.229 4.782 4.527 0.043 0.000 0.304 797 F C 2.291 178.007 175.800 -0.140 0.000 1.092 797 F CA -0.755 57.137 58.000 -0.179 0.000 1.279 797 F CB 0.777 39.717 39.000 -0.101 0.000 1.044 797 F HN 0.437 nan 8.300 nan 0.000 0.564 798 G N 1.454 110.233 108.800 -0.036 0.000 2.505 798 G HA2 -0.257 3.730 3.960 0.045 0.000 0.220 798 G HA3 -0.257 3.730 3.960 0.045 0.000 0.220 798 G C 1.578 176.452 174.900 -0.042 0.000 1.145 798 G CA 0.852 45.927 45.100 -0.042 0.000 0.761 798 G HN 0.356 nan 8.290 nan 0.000 0.571 799 L N 0.217 121.418 121.223 -0.037 0.000 2.362 799 L HA 0.113 4.480 4.340 0.045 0.000 0.219 799 L C 2.739 179.596 176.870 -0.022 0.000 1.134 799 L CA 0.715 55.543 54.840 -0.019 0.000 0.807 799 L CB -0.012 42.036 42.059 -0.018 0.000 0.927 799 L HN 0.341 nan 8.230 nan 0.000 0.447 800 A N -0.813 121.994 122.820 -0.022 0.000 2.470 800 A HA 0.163 4.511 4.320 0.045 0.000 0.251 800 A C 0.769 178.322 177.584 -0.050 0.000 1.245 800 A CA -0.346 51.669 52.037 -0.035 0.000 0.932 800 A CB 0.050 19.028 19.000 -0.037 0.000 1.037 800 A HN 0.129 nan 8.150 nan 0.000 0.522 801 R N 1.236 121.700 120.500 -0.060 0.000 2.298 801 R HA 0.251 4.618 4.340 0.045 0.000 0.310 801 R C -0.852 175.351 176.300 -0.162 0.000 1.068 801 R CA -0.394 55.647 56.100 -0.098 0.000 0.957 801 R CB 0.076 30.304 30.300 -0.120 0.000 1.003 801 R HN 0.133 nan 8.270 nan 0.000 0.454 802 D N 4.907 125.226 120.400 -0.136 0.000 2.608 802 D HA 0.044 4.711 4.640 0.045 0.000 0.224 802 D C 0.740 176.925 176.300 -0.192 0.000 1.123 802 D CA 0.097 54.015 54.000 -0.137 0.000 1.030 802 D CB -0.225 40.528 40.800 -0.078 0.000 1.093 802 D HN 0.684 nan 8.370 nan 0.000 0.497 803 I N 1.292 121.675 120.570 -0.311 0.000 2.394 803 I HA -0.227 3.970 4.170 0.045 0.000 0.251 803 I C 2.009 178.012 176.117 -0.191 0.000 1.136 803 I CA 0.518 61.550 61.300 -0.446 0.000 1.425 803 I CB -0.121 37.556 38.000 -0.539 0.000 1.079 803 I HN 0.381 nan 8.210 nan 0.000 0.425 804 M N 0.145 119.657 119.600 -0.147 0.000 2.229 804 M HA -0.114 4.393 4.480 0.045 0.000 0.264 804 M C 1.251 177.530 176.300 -0.036 0.000 1.063 804 M CA 1.529 56.779 55.300 -0.084 0.000 1.114 804 M CB -1.035 31.498 32.600 -0.111 0.000 1.387 804 M HN 0.281 nan 8.290 nan 0.000 0.420 805 N N 0.139 118.817 118.700 -0.036 0.000 2.203 805 N HA 0.022 4.789 4.740 0.045 0.000 0.207 805 N C -0.265 175.264 175.510 0.031 0.000 1.130 805 N CA 0.129 53.176 53.050 -0.004 0.000 0.861 805 N CB 0.722 39.199 38.487 -0.016 0.000 1.005 805 N HN 0.229 nan 8.380 nan 0.000 0.507 806 D N 0.810 121.246 120.400 0.060 0.000 2.373 806 D HA 0.093 4.760 4.640 0.045 0.000 0.227 806 D C 1.049 177.459 176.300 0.184 0.000 1.091 806 D CA -0.262 53.822 54.000 0.140 0.000 0.840 806 D CB 1.100 42.036 40.800 0.227 0.000 1.060 806 D HN 0.041 nan 8.370 nan 0.000 0.502 807 S N 2.808 118.585 115.700 0.128 0.000 2.500 807 S HA -0.147 4.350 4.470 0.045 0.000 0.239 807 S C 1.210 175.879 174.600 0.116 0.000 0.989 807 S CA 0.606 58.870 58.200 0.107 0.000 0.951 807 S CB -0.359 62.883 63.200 0.070 0.000 0.759 807 S HN 0.507 nan 8.310 nan 0.000 0.523 808 N N -0.167 118.619 118.700 0.143 0.000 2.459 808 N HA 0.080 4.847 4.740 0.045 0.000 0.181 808 N C -0.762 174.712 175.510 -0.059 0.000 1.046 808 N CA 0.487 53.589 53.050 0.086 0.000 0.904 808 N CB -0.041 38.474 38.487 0.047 0.000 0.964 808 N HN 0.459 nan 8.380 nan 0.000 0.444 809 Y N 1.173 121.517 120.300 0.073 0.000 2.385 809 Y HA 0.269 4.847 4.550 0.046 0.000 0.341 809 Y C -0.004 175.933 175.900 0.062 0.000 0.965 809 Y CA -0.905 57.236 58.100 0.069 0.000 1.180 809 Y CB 0.507 38.990 38.460 0.038 0.000 1.139 809 Y HN -0.109 nan 8.280 nan 0.000 0.502 810 I N 4.324 124.986 120.570 0.154 0.000 2.441 810 I HA 0.095 4.292 4.170 0.045 0.000 0.287 810 I C 0.224 176.420 176.117 0.131 0.000 1.049 810 I CA -0.764 60.607 61.300 0.117 0.000 1.381 810 I CB 0.835 38.888 38.000 0.087 0.000 1.409 810 I HN 0.213 nan 8.210 nan 0.000 0.523 811 V N 7.447 127.424 119.914 0.105 0.000 2.529 811 V HA 0.085 4.232 4.120 0.045 0.000 0.292 811 V C 0.700 176.852 176.094 0.096 0.000 1.028 811 V CA 0.109 62.464 62.300 0.092 0.000 1.074 811 V CB 0.323 32.188 31.823 0.069 0.000 0.958 811 V HN 0.596 nan 8.190 nan 0.000 0.481 812 K N 4.450 124.904 120.400 0.091 0.000 2.756 812 K HA 0.488 4.835 4.320 0.045 0.000 0.218 812 K C 0.036 176.674 176.600 0.064 0.000 1.057 812 K CA 0.518 56.855 56.287 0.082 0.000 1.056 812 K CB 0.963 33.519 32.500 0.093 0.000 1.235 812 K HN 1.086 nan 8.250 nan 0.000 0.547 816 R N 1.588 122.157 120.500 0.114 0.000 2.371 816 R HA 0.581 4.948 4.340 0.045 0.000 0.312 816 R C -1.420 175.041 176.300 0.268 0.000 0.980 816 R CA -0.297 55.904 56.100 0.167 0.000 0.867 816 R CB 1.071 31.445 30.300 0.124 0.000 1.163 816 R HN 0.628 nan 8.270 nan 0.000 0.492 817 L N 4.226 125.599 121.223 0.251 0.000 2.346 817 L HA 0.494 4.861 4.340 0.045 0.000 0.274 817 L C -1.921 175.039 176.870 0.149 0.000 1.007 817 L CA -2.209 52.782 54.840 0.251 0.000 0.818 817 L CB 2.611 44.792 42.059 0.202 0.000 1.284 817 L HN 0.243 nan 8.230 nan 0.000 0.424 818 P HA 0.054 nan 4.420 nan 0.000 0.230 818 P C 0.994 178.416 177.300 0.204 0.000 1.791 818 P CA -0.139 62.884 63.100 -0.129 0.000 1.020 818 P CB 0.515 31.982 31.700 -0.388 0.000 1.977 819 V N 2.706 122.711 119.914 0.152 0.000 2.317 819 V HA -0.275 3.872 4.120 0.045 0.000 0.251 819 V C 2.396 178.592 176.094 0.169 0.000 1.065 819 V CA 1.960 64.355 62.300 0.158 0.000 1.049 819 V CB -0.977 30.911 31.823 0.109 0.000 0.651 819 V HN 0.405 nan 8.190 nan 0.000 0.450 820 K N -1.527 118.910 120.400 0.062 0.000 2.442 820 K HA -0.143 4.205 4.320 0.045 0.000 0.198 820 K C 1.645 178.254 176.600 0.016 0.000 1.042 820 K CA 1.027 57.270 56.287 -0.074 0.000 0.958 820 K CB -0.095 32.167 32.500 -0.397 0.000 0.766 820 K HN 0.603 nan 8.250 nan 0.000 0.474 821 W N 0.218 121.644 121.300 0.210 0.000 3.103 821 W HA 0.232 4.920 4.660 0.047 0.000 0.325 821 W C 0.167 176.884 176.519 0.329 0.000 1.170 821 W CA -0.325 57.192 57.345 0.286 0.000 1.712 821 W CB 0.275 29.849 29.460 0.190 0.000 1.068 821 W HN -0.031 nan 8.180 nan 0.000 0.592 822 M N 0.571 120.389 119.600 0.363 0.000 2.277 822 M HA 0.422 4.929 4.480 0.045 0.000 0.350 822 M C 0.582 176.683 176.300 -0.331 0.000 1.180 822 M CA -0.273 55.089 55.300 0.103 0.000 1.103 822 M CB 1.265 33.885 32.600 0.033 0.000 1.577 822 M HN -0.279 nan 8.290 nan 0.000 0.459 823 A N 4.470 126.922 122.820 -0.614 0.000 2.425 823 A HA 0.326 4.673 4.320 0.045 0.000 0.242 823 A C -1.473 175.536 177.584 -0.958 0.000 1.077 823 A CA -1.235 50.006 52.037 -1.326 0.000 0.781 823 A CB -0.415 18.184 19.000 -0.667 0.000 1.020 823 A HN 0.697 nan 8.150 nan 0.000 0.494 824 P HA -0.263 nan 4.420 nan 0.000 0.215 824 P C 1.087 178.127 177.300 -0.435 0.000 1.157 824 P CA 1.856 64.582 63.100 -0.622 0.000 0.874 824 P CB -0.029 31.528 31.700 -0.238 0.000 0.790 825 E N 0.331 120.346 120.200 -0.307 0.000 2.160 825 E HA -0.126 4.251 4.350 0.045 0.000 0.195 825 E C 1.879 178.290 176.600 -0.316 0.000 0.991 825 E CA 1.359 57.638 56.400 -0.203 0.000 0.810 825 E CB -1.195 28.410 29.700 -0.158 0.000 0.742 825 E HN 0.180 nan 8.360 nan 0.000 0.466 826 S N 0.783 116.194 115.700 -0.482 0.000 2.406 826 S HA 0.051 4.548 4.470 0.045 0.000 0.228 826 S C 2.062 176.358 174.600 -0.507 0.000 1.020 826 S CA 0.798 58.586 58.200 -0.687 0.000 0.965 826 S CB -0.130 62.552 63.200 -0.864 0.000 0.798 826 S HN 0.265 nan 8.310 nan 0.000 0.488 827 I N -0.186 120.053 120.570 -0.551 0.000 2.400 827 I HA -0.043 4.154 4.170 0.045 0.000 0.248 827 I C 1.430 177.199 176.117 -0.580 0.000 1.109 827 I CA 1.135 62.067 61.300 -0.614 0.000 1.425 827 I CB -0.138 37.293 38.000 -0.948 0.000 1.094 827 I HN 0.236 nan 8.210 nan 0.000 0.425 828 F N 0.230 120.069 119.950 -0.185 0.000 2.505 828 F HA 0.033 4.588 4.527 0.046 0.000 0.289 828 F C 1.657 177.380 175.800 -0.127 0.000 1.101 828 F CA 0.412 58.314 58.000 -0.164 0.000 1.446 828 F CB -0.322 38.582 39.000 -0.159 0.000 1.123 828 F HN 0.012 nan 8.300 nan 0.000 0.564 829 D N -1.612 118.795 120.400 0.013 0.000 2.433 829 D HA 0.105 4.772 4.640 0.045 0.000 0.211 829 D C 0.559 176.838 176.300 -0.036 0.000 1.114 829 D CA 0.474 54.469 54.000 -0.008 0.000 0.837 829 D CB -0.021 40.770 40.800 -0.014 0.000 0.984 829 D HN 0.149 nan 8.370 nan 0.000 0.505 830 C N 1.064 120.312 119.300 -0.088 0.000 4.365 830 C HA -0.136 4.351 4.460 0.045 0.000 0.299 830 C C 0.563 175.551 174.990 -0.004 0.000 1.409 830 C CA -0.432 58.565 59.018 -0.034 0.000 2.007 830 C CB -3.063 24.718 27.740 0.067 0.000 1.264 830 C HN 0.103 nan 8.230 nan 0.000 0.777 831 V N 0.294 120.116 119.914 -0.153 0.000 2.427 831 V HA 0.544 4.691 4.120 0.045 0.000 0.286 831 V C -0.198 175.762 176.094 -0.224 0.000 1.034 831 V CA -0.061 62.190 62.300 -0.082 0.000 0.893 831 V CB 1.431 33.205 31.823 -0.081 0.000 0.982 831 V HN 0.368 nan 8.190 nan 0.000 0.452 832 Y N 3.035 123.316 120.300 -0.032 0.000 2.326 832 Y HA 0.625 5.204 4.550 0.047 0.000 0.329 832 Y C 0.515 176.386 175.900 -0.048 0.000 0.973 832 Y CA -0.514 57.570 58.100 -0.026 0.000 1.162 832 Y CB 2.174 40.631 38.460 -0.004 0.000 1.147 832 Y HN 0.783 nan 8.280 nan 0.000 0.456 833 T N -2.521 112.060 114.554 0.044 0.000 2.716 833 T HA 0.379 4.756 4.350 0.045 0.000 0.286 833 T C 0.520 175.163 174.700 -0.095 0.000 1.052 833 T CA -0.703 61.357 62.100 -0.067 0.000 1.024 833 T CB 0.859 69.646 68.868 -0.134 0.000 1.349 833 T HN 0.129 nan 8.240 nan 0.000 0.525 834 V N 1.222 120.967 119.914 -0.282 0.000 2.407 834 V HA -0.143 4.004 4.120 0.045 0.000 0.248 834 V C 2.772 178.809 176.094 -0.096 0.000 1.055 834 V CA 1.998 64.171 62.300 -0.212 0.000 1.049 834 V CB -1.127 30.369 31.823 -0.545 0.000 0.662 834 V HN 0.809 nan 8.190 nan 0.000 0.455 835 Q N -0.056 119.650 119.800 -0.157 0.000 2.224 835 Q HA -0.110 4.257 4.340 0.045 0.000 0.203 835 Q C 2.429 178.452 176.000 0.039 0.000 0.970 835 Q CA 1.677 57.444 55.803 -0.060 0.000 0.865 835 Q CB -0.511 28.207 28.738 -0.033 0.000 0.922 835 Q HN 0.594 nan 8.270 nan 0.000 0.445 836 S N 0.849 116.568 115.700 0.033 0.000 2.368 836 S HA -0.130 4.367 4.470 0.045 0.000 0.224 836 S C 1.207 175.936 174.600 0.214 0.000 1.029 836 S CA 1.260 59.503 58.200 0.072 0.000 0.988 836 S CB -0.230 62.962 63.200 -0.014 0.000 0.838 836 S HN 0.385 nan 8.310 nan 0.000 0.462 837 D N 1.076 121.615 120.400 0.231 0.000 2.219 837 D HA -0.023 4.644 4.640 0.045 0.000 0.205 837 D C 1.947 178.532 176.300 0.476 0.000 0.970 837 D CA 0.519 54.736 54.000 0.361 0.000 0.851 837 D CB -0.283 40.742 40.800 0.375 0.000 0.943 837 D HN 0.194 nan 8.370 nan 0.000 0.488 838 V N 0.916 120.962 119.914 0.219 0.000 2.358 838 V HA -0.188 3.959 4.120 0.045 0.000 0.246 838 V C 2.186 178.444 176.094 0.274 0.000 1.047 838 V CA 1.183 63.462 62.300 -0.035 0.000 1.035 838 V CB -0.425 31.191 31.823 -0.345 0.000 0.658 838 V HN 0.391 nan 8.190 nan 0.000 0.452 839 W N 1.169 122.567 121.300 0.163 0.000 2.335 839 W HA -0.213 4.474 4.660 0.045 0.000 0.311 839 W C 2.488 179.247 176.519 0.399 0.000 1.213 839 W CA 2.172 59.691 57.345 0.289 0.000 1.274 839 W CB -0.632 28.973 29.460 0.241 0.000 1.148 839 W HN 0.321 nan 8.180 nan 0.000 0.498 840 S N -0.029 116.104 115.700 0.721 0.000 2.383 840 S HA -0.276 4.222 4.470 0.045 0.000 0.229 840 S C 1.495 176.412 174.600 0.528 0.000 1.030 840 S CA 1.669 60.255 58.200 0.644 0.000 1.002 840 S CB -1.070 62.452 63.200 0.537 0.000 0.829 840 S HN 0.442 nan 8.310 nan 0.000 0.467 841 Y N 2.401 122.931 120.300 0.382 0.000 2.274 841 Y HA -0.048 4.529 4.550 0.045 0.000 0.290 841 Y C 2.240 178.288 175.900 0.247 0.000 1.145 841 Y CA 1.071 59.374 58.100 0.338 0.000 1.203 841 Y CB -0.791 37.953 38.460 0.473 0.000 0.984 841 Y HN 0.216 nan 8.280 nan 0.000 0.533 842 G N 0.509 109.400 108.800 0.151 0.000 2.408 842 G HA2 -0.187 3.800 3.960 0.045 0.000 0.217 842 G HA3 -0.187 3.800 3.960 0.045 0.000 0.217 842 G C 1.530 176.531 174.900 0.167 0.000 1.150 842 G CA 1.011 46.007 45.100 -0.173 0.000 0.776 842 G HN 0.379 nan 8.290 nan 0.000 0.542 843 I N 0.910 121.756 120.570 0.459 0.000 2.315 843 I HA -0.047 4.150 4.170 0.045 0.000 0.248 843 I C 2.586 178.935 176.117 0.387 0.000 1.117 843 I CA 0.591 62.142 61.300 0.418 0.000 1.404 843 I CB -0.957 37.158 38.000 0.192 0.000 1.071 843 I HN 0.149 nan 8.210 nan 0.000 0.419 844 L N 0.711 122.129 121.223 0.325 0.000 2.046 844 L HA -0.205 4.162 4.340 0.045 0.000 0.208 844 L C 2.503 179.463 176.870 0.151 0.000 1.077 844 L CA 1.696 56.688 54.840 0.254 0.000 0.747 844 L CB -0.324 41.806 42.059 0.118 0.000 0.896 844 L HN 0.195 nan 8.230 nan 0.000 0.432 845 L N -1.537 119.700 121.223 0.024 0.000 2.083 845 L HA -0.272 4.095 4.340 0.045 0.000 0.209 845 L C 2.386 179.475 176.870 0.365 0.000 1.083 845 L CA 1.731 56.655 54.840 0.141 0.000 0.752 845 L CB -0.607 41.459 42.059 0.012 0.000 0.899 845 L HN 0.450 nan 8.230 nan 0.000 0.433 846 W N 1.219 122.637 121.300 0.198 0.000 2.388 846 W HA -0.170 4.517 4.660 0.045 0.000 0.294 846 W C 2.392 179.025 176.519 0.190 0.000 1.212 846 W CA 1.442 58.928 57.345 0.236 0.000 1.271 846 W CB 0.085 29.701 29.460 0.259 0.000 1.126 846 W HN 0.095 nan 8.180 nan 0.000 0.535 847 E N 0.064 120.500 120.200 0.394 0.000 2.072 847 E HA -0.236 4.141 4.350 0.045 0.000 0.191 847 E C 2.115 178.739 176.600 0.040 0.000 0.985 847 E CA 1.748 58.292 56.400 0.240 0.000 0.801 847 E CB -0.455 29.453 29.700 0.346 0.000 0.750 847 E HN 0.356 nan 8.360 nan 0.000 0.452 848 I N 0.180 120.770 120.570 0.033 0.000 2.179 848 I HA -0.236 3.961 4.170 0.045 0.000 0.242 848 I C 1.652 177.581 176.117 -0.313 0.000 1.088 848 I CA 1.187 62.402 61.300 -0.143 0.000 1.357 848 I CB -0.157 37.711 38.000 -0.220 0.000 1.051 848 I HN 0.036 nan 8.210 nan 0.000 0.409 849 F N 0.541 120.469 119.950 -0.036 0.000 2.811 849 F HA -0.024 4.530 4.527 0.045 0.000 0.301 849 F C 2.254 178.001 175.800 -0.088 0.000 1.151 849 F CA 0.453 58.431 58.000 -0.036 0.000 1.412 849 F CB -0.291 38.694 39.000 -0.024 0.000 1.113 849 F HN 0.082 nan 8.300 nan 0.000 0.579 850 S N -1.021 114.578 115.700 -0.169 0.000 2.559 850 S HA 0.201 4.698 4.470 0.045 0.000 0.226 850 S C 0.726 175.278 174.600 -0.080 0.000 1.000 850 S CA -0.177 57.861 58.200 -0.270 0.000 0.948 850 S CB -0.364 62.309 63.200 -0.878 0.000 0.870 850 S HN 0.278 nan 8.310 nan 0.000 0.497 851 L N 0.892 122.065 121.223 -0.084 0.000 3.608 851 L HA -0.204 4.164 4.340 0.045 0.000 0.422 851 L C 1.061 177.896 176.870 -0.058 0.000 1.260 851 L CA 0.267 55.044 54.840 -0.106 0.000 0.889 851 L CB -2.159 39.808 42.059 -0.153 0.000 1.821 851 L HN 0.755 nan 8.230 nan 0.000 0.884 852 G N -0.873 107.909 108.800 -0.030 0.000 2.131 852 G HA2 -0.258 3.729 3.960 0.045 0.000 0.223 852 G HA3 -0.258 3.729 3.960 0.045 0.000 0.223 852 G C 0.187 175.141 174.900 0.090 0.000 0.990 852 G CA 0.162 45.288 45.100 0.044 0.000 0.671 852 G HN 0.319 nan 8.290 nan 0.000 0.521 853 L N 0.465 121.723 121.223 0.058 0.000 2.452 853 L HA 0.226 4.593 4.340 0.045 0.000 0.267 853 L C 1.240 178.318 176.870 0.346 0.000 1.188 853 L CA -0.496 54.443 54.840 0.163 0.000 0.821 853 L CB 0.501 42.635 42.059 0.125 0.000 1.102 853 L HN 0.337 nan 8.230 nan 0.000 0.470 854 N N 2.126 121.002 118.700 0.293 0.000 2.497 854 N HA 0.171 4.938 4.740 0.045 0.000 0.271 854 N C -2.444 173.183 175.510 0.195 0.000 1.142 854 N CA -1.269 51.933 53.050 0.253 0.000 0.965 854 N CB 1.167 39.756 38.487 0.170 0.000 1.077 854 N HN 0.249 nan 8.380 nan 0.000 0.462 855 P HA -0.027 nan 4.420 nan 0.000 0.268 855 P C -0.872 176.178 177.300 -0.417 0.000 1.208 855 P CA 0.458 63.213 63.100 -0.576 0.000 0.777 855 P CB 0.054 31.281 31.700 -0.788 0.000 0.875 856 Y N -0.877 119.091 120.300 -0.554 0.000 3.027 856 Y HA -0.166 4.411 4.550 0.045 0.000 0.195 856 Y C -1.528 174.285 175.900 -0.145 0.000 1.381 856 Y CA -0.357 57.586 58.100 -0.262 0.000 1.015 856 Y CB -2.453 35.904 38.460 -0.171 0.000 1.329 856 Y HN 0.388 nan 8.280 nan 0.000 0.462 857 P HA 0.075 nan 4.420 nan 0.000 0.260 857 P C 1.234 178.569 177.300 0.058 0.000 1.172 857 P CA 1.909 65.054 63.100 0.075 0.000 0.760 857 P CB 1.038 32.827 31.700 0.148 0.000 0.773 858 G N 3.253 112.076 108.800 0.039 0.000 2.212 858 G HA2 -0.270 3.717 3.960 0.045 0.000 0.266 858 G HA3 -0.270 3.717 3.960 0.045 0.000 0.266 858 G C 0.184 175.082 174.900 -0.003 0.000 0.978 858 G CA -0.072 45.041 45.100 0.020 0.000 0.632 858 G HN 0.552 nan 8.290 nan 0.000 0.537 859 I N 1.902 122.468 120.570 -0.007 0.000 2.312 859 I HA 0.374 4.571 4.170 0.045 0.000 0.291 859 I C 0.980 177.023 176.117 -0.124 0.000 1.031 859 I CA -0.741 60.534 61.300 -0.041 0.000 1.293 859 I CB 0.965 38.970 38.000 0.007 0.000 1.403 859 I HN -0.016 nan 8.210 nan 0.000 0.484 860 L N 6.382 127.533 121.223 -0.120 0.000 2.436 860 L HA 0.289 4.656 4.340 0.045 0.000 0.265 860 L C -0.030 176.675 176.870 -0.274 0.000 1.168 860 L CA -0.747 53.995 54.840 -0.162 0.000 0.815 860 L CB 1.060 43.063 42.059 -0.093 0.000 1.109 860 L HN 0.281 nan 8.230 nan 0.000 0.462 861 V N 2.875 122.580 119.914 -0.348 0.000 2.389 861 V HA 0.235 4.382 4.120 0.045 0.000 0.264 861 V C -0.163 175.782 176.094 -0.247 0.000 1.049 861 V CA -0.070 61.934 62.300 -0.494 0.000 0.932 861 V CB 0.186 31.711 31.823 -0.497 0.000 1.011 861 V HN 1.043 nan 8.190 nan 0.000 0.475 862 N N 2.278 120.854 118.700 -0.206 0.000 3.387 862 N HA 0.183 4.950 4.740 0.045 0.000 0.294 862 N C 0.565 176.123 175.510 0.080 0.000 1.519 862 N CA -0.221 52.819 53.050 -0.018 0.000 0.875 862 N CB 0.635 39.125 38.487 0.006 0.000 1.657 862 N HN 0.024 nan 8.380 nan 0.000 0.527 863 S N -0.275 115.538 115.700 0.188 0.000 2.380 863 S HA -0.192 4.306 4.470 0.045 0.000 0.229 863 S C 1.255 175.929 174.600 0.124 0.000 1.043 863 S CA 1.845 60.178 58.200 0.223 0.000 1.038 863 S CB -0.502 62.773 63.200 0.125 0.000 0.872 863 S HN 0.553 nan 8.310 nan 0.000 0.456 864 K N 0.987 121.415 120.400 0.046 0.000 2.063 864 K HA -0.017 4.330 4.320 0.045 0.000 0.208 864 K C 1.668 178.241 176.600 -0.046 0.000 1.048 864 K CA 1.175 57.456 56.287 -0.010 0.000 0.928 864 K CB -0.662 31.820 32.500 -0.029 0.000 0.713 864 K HN 0.378 nan 8.250 nan 0.000 0.442 865 F N 0.317 120.141 119.950 -0.211 0.000 2.069 865 F HA -0.242 4.312 4.527 0.045 0.000 0.298 865 F C 1.777 177.443 175.800 -0.224 0.000 1.113 865 F CA 1.478 59.280 58.000 -0.330 0.000 1.214 865 F CB -0.630 38.063 39.000 -0.512 0.000 0.978 865 F HN 0.064 nan 8.300 nan 0.000 0.474 866 Y N 0.544 120.759 120.300 -0.143 0.000 2.207 866 Y HA -0.250 4.327 4.550 0.045 0.000 0.287 866 Y C 2.476 178.320 175.900 -0.094 0.000 1.156 866 Y CA 1.647 59.692 58.100 -0.092 0.000 1.182 866 Y CB -0.461 38.105 38.460 0.176 0.000 0.979 866 Y HN 0.048 nan 8.280 nan 0.000 0.521 867 K N 0.086 120.505 120.400 0.031 0.000 2.097 867 K HA -0.145 4.202 4.320 0.045 0.000 0.205 867 K C 1.931 178.471 176.600 -0.099 0.000 1.050 867 K CA 1.174 57.430 56.287 -0.052 0.000 0.938 867 K CB -0.279 32.193 32.500 -0.047 0.000 0.718 867 K HN 0.302 nan 8.250 nan 0.000 0.442 868 L N 0.791 121.910 121.223 -0.174 0.000 1.976 868 L HA -0.209 4.158 4.340 0.045 0.000 0.209 868 L C 2.537 179.352 176.870 -0.090 0.000 1.071 868 L CA 1.279 56.016 54.840 -0.172 0.000 0.746 868 L CB -0.894 40.962 42.059 -0.338 0.000 0.890 868 L HN 0.085 nan 8.230 nan 0.000 0.432 869 V N -2.088 117.672 119.914 -0.256 0.000 2.332 869 V HA -0.310 3.837 4.120 0.045 0.000 0.248 869 V C 2.438 178.564 176.094 0.054 0.000 1.055 869 V CA 2.112 64.341 62.300 -0.118 0.000 1.038 869 V CB -0.864 30.745 31.823 -0.357 0.000 0.651 869 V HN 0.424 nan 8.190 nan 0.000 0.450 870 K N 0.123 120.561 120.400 0.064 0.000 2.097 870 K HA -0.185 4.162 4.320 0.045 0.000 0.206 870 K C 1.719 178.307 176.600 -0.022 0.000 1.049 870 K CA 1.747 58.043 56.287 0.015 0.000 0.933 870 K CB -0.258 32.065 32.500 -0.295 0.000 0.717 870 K HN 0.548 nan 8.250 nan 0.000 0.442 871 D N -0.857 119.530 120.400 -0.021 0.000 2.363 871 D HA 0.010 4.677 4.640 0.045 0.000 0.226 871 D C 0.877 177.201 176.300 0.041 0.000 1.020 871 D CA 1.103 55.099 54.000 -0.006 0.000 0.892 871 D CB 0.610 41.401 40.800 -0.015 0.000 0.900 871 D HN 0.518 nan 8.370 nan 0.000 0.531 872 G N 0.468 109.317 108.800 0.080 0.000 2.148 872 G HA2 -0.285 3.702 3.960 0.045 0.000 0.203 872 G HA3 -0.285 3.702 3.960 0.045 0.000 0.203 872 G C 0.036 174.997 174.900 0.101 0.000 0.993 872 G CA -0.216 44.943 45.100 0.098 0.000 0.661 872 G HN 0.380 nan 8.290 nan 0.000 0.518 873 Y N 1.872 122.169 120.300 -0.005 0.000 2.497 873 Y HA 0.547 5.124 4.550 0.045 0.000 0.334 873 Y C 0.445 176.323 175.900 -0.037 0.000 1.199 873 Y CA 0.432 58.521 58.100 -0.018 0.000 1.425 873 Y CB 0.624 39.058 38.460 -0.043 0.000 1.291 873 Y HN 0.380 nan 8.280 nan 0.000 0.562 874 Q N 5.456 124.710 119.800 -0.910 0.000 2.389 874 Q HA 0.400 4.768 4.340 0.045 0.000 0.277 874 Q C -0.958 174.432 176.000 -1.017 0.000 1.082 874 Q CA -1.049 54.269 55.803 -0.807 0.000 0.810 874 Q CB 2.694 31.264 28.738 -0.279 0.000 1.374 874 Q HN 0.716 nan 8.270 nan 0.000 0.422 875 M N 1.308 120.359 119.600 -0.915 0.000 2.245 875 M HA 0.268 4.775 4.480 0.045 0.000 0.330 875 M C 0.241 176.489 176.300 -0.086 0.000 1.098 875 M CA -0.005 54.912 55.300 -0.638 0.000 1.172 875 M CB 0.541 32.461 32.600 -1.134 0.000 1.467 875 M HN 0.750 nan 8.290 nan 0.000 0.454 876 A N 2.189 125.020 122.820 0.018 0.000 2.366 876 A HA 0.116 4.463 4.320 0.045 0.000 0.249 876 A C 0.019 177.610 177.584 0.011 0.000 1.084 876 A CA -0.413 51.657 52.037 0.055 0.000 0.794 876 A CB 0.219 19.241 19.000 0.035 0.000 1.034 876 A HN 0.818 nan 8.150 nan 0.000 0.491 877 Q N 0.669 120.100 119.800 -0.615 0.000 2.286 877 Q HA 0.152 4.519 4.340 0.045 0.000 0.290 877 Q C -2.210 173.613 176.000 -0.295 0.000 1.049 877 Q CA -1.004 54.216 55.803 -0.972 0.000 0.923 877 Q CB 0.089 28.151 28.738 -1.128 0.000 1.183 877 Q HN 0.433 nan 8.270 nan 0.000 0.383 878 P HA 0.036 nan 4.420 nan 0.000 0.271 878 P C -0.440 176.714 177.300 -0.244 0.000 1.218 878 P CA 0.137 63.056 63.100 -0.300 0.000 0.780 878 P CB 0.823 32.285 31.700 -0.396 0.000 0.901 879 A N 1.734 124.376 122.820 -0.297 0.000 1.948 879 A HA -0.190 4.157 4.320 0.045 0.000 0.220 879 A C 1.282 178.501 177.584 -0.609 0.000 1.177 879 A CA 1.749 53.489 52.037 -0.495 0.000 0.636 879 A CB -1.397 17.185 19.000 -0.696 0.000 0.815 879 A HN 0.585 nan 8.150 nan 0.000 0.449 880 F N -0.680 119.249 119.950 -0.034 0.000 2.641 880 F HA 0.493 5.047 4.527 0.045 0.000 0.302 880 F C 1.077 176.964 175.800 0.145 0.000 1.098 880 F CA -0.025 58.005 58.000 0.050 0.000 1.318 880 F CB 0.164 39.200 39.000 0.060 0.000 1.035 880 F HN 0.180 nan 8.300 nan 0.000 0.551 881 A N 1.346 124.239 122.820 0.122 0.000 2.320 881 A HA 0.569 4.916 4.320 0.045 0.000 0.287 881 A C -2.434 175.061 177.584 -0.148 0.000 1.181 881 A CA -1.549 50.405 52.037 -0.138 0.000 0.831 881 A CB -0.014 18.855 19.000 -0.220 0.000 1.102 881 A HN -0.065 nan 8.150 nan 0.000 0.513 882 P HA 0.126 nan 4.420 nan 0.000 0.274 882 P C 0.872 178.126 177.300 -0.077 0.000 1.231 882 P CA -0.455 62.584 63.100 -0.101 0.000 0.790 882 P CB 0.757 32.398 31.700 -0.098 0.000 0.951 883 K N 2.114 122.500 120.400 -0.024 0.000 2.127 883 K HA -0.283 4.064 4.320 0.045 0.000 0.208 883 K C 1.173 177.809 176.600 0.061 0.000 1.047 883 K CA 1.993 58.305 56.287 0.042 0.000 0.927 883 K CB -0.284 32.239 32.500 0.037 0.000 0.716 883 K HN 0.304 nan 8.250 nan 0.000 0.450 884 N N 0.649 119.368 118.700 0.031 0.000 2.244 884 N HA -0.107 4.660 4.740 0.045 0.000 0.183 884 N C 1.577 177.149 175.510 0.104 0.000 1.016 884 N CA 0.987 54.096 53.050 0.099 0.000 0.866 884 N CB -0.060 38.463 38.487 0.060 0.000 0.980 884 N HN 0.218 nan 8.380 nan 0.000 0.430 885 I N -0.372 120.165 120.570 -0.055 0.000 2.353 885 I HA -0.191 4.006 4.170 0.045 0.000 0.248 885 I C 1.895 177.940 176.117 -0.119 0.000 1.119 885 I CA 0.837 62.035 61.300 -0.169 0.000 1.417 885 I CB -1.131 36.513 38.000 -0.594 0.000 1.078 885 I HN 0.135 nan 8.210 nan 0.000 0.421 886 Y N 2.133 122.310 120.300 -0.205 0.000 2.293 886 Y HA -0.175 4.402 4.550 0.045 0.000 0.291 886 Y C 2.709 178.509 175.900 -0.168 0.000 1.137 886 Y CA 1.171 59.172 58.100 -0.166 0.000 1.202 886 Y CB -0.344 38.059 38.460 -0.096 0.000 0.990 886 Y HN 0.063 nan 8.280 nan 0.000 0.537 887 S N 0.299 115.898 115.700 -0.167 0.000 2.399 887 S HA -0.158 4.339 4.470 0.045 0.000 0.231 887 S C 2.054 176.468 174.600 -0.311 0.000 1.022 887 S CA 1.553 59.603 58.200 -0.249 0.000 0.983 887 S CB -0.392 62.748 63.200 -0.099 0.000 0.803 887 S HN 0.501 nan 8.310 nan 0.000 0.480 888 I N 1.174 121.610 120.570 -0.222 0.000 2.252 888 I HA -0.188 4.009 4.170 0.045 0.000 0.245 888 I C 2.370 178.238 176.117 -0.416 0.000 1.102 888 I CA 1.101 62.268 61.300 -0.222 0.000 1.385 888 I CB -0.371 37.623 38.000 -0.009 0.000 1.064 888 I HN 0.282 nan 8.210 nan 0.000 0.414 889 M N 0.030 119.277 119.600 -0.589 0.000 2.080 889 M HA -0.280 4.227 4.480 0.045 0.000 0.260 889 M C 2.387 177.801 176.300 -1.477 0.000 1.068 889 M CA 1.989 56.579 55.300 -1.183 0.000 1.109 889 M CB -0.540 31.354 32.600 -1.177 0.000 1.342 889 M HN 0.243 nan 8.290 nan 0.000 0.405 890 Q N -0.056 119.166 119.800 -0.962 0.000 2.084 890 Q HA -0.148 4.219 4.340 0.045 0.000 0.202 890 Q C 2.269 178.033 176.000 -0.393 0.000 0.978 890 Q CA 1.643 57.102 55.803 -0.573 0.000 0.844 890 Q CB -0.337 28.097 28.738 -0.507 0.000 0.898 890 Q HN 0.603 nan 8.270 nan 0.000 0.426 891 A N 0.347 122.936 122.820 -0.386 0.000 1.902 891 A HA -0.187 4.160 4.320 0.045 0.000 0.217 891 A C 2.301 179.756 177.584 -0.216 0.000 1.181 891 A CA 1.282 53.173 52.037 -0.244 0.000 0.623 891 A CB -0.908 17.949 19.000 -0.238 0.000 0.818 891 A HN 0.505 nan 8.150 nan 0.000 0.443 892 C N -2.210 116.874 119.300 -0.359 0.000 2.419 892 C HA -0.101 4.386 4.460 0.045 0.000 0.281 892 C C 1.665 176.545 174.990 -0.183 0.000 1.336 892 C CA -0.030 58.817 59.018 -0.284 0.000 1.770 892 C CB -1.470 26.029 27.740 -0.400 0.000 1.929 892 C HN 0.811 nan 8.230 nan 0.000 0.509 893 W N 1.177 122.238 121.300 -0.399 0.000 3.400 893 W HA 0.509 5.196 4.660 0.045 0.000 0.347 893 W C 0.921 177.350 176.519 -0.151 0.000 1.218 893 W CA -1.089 55.820 57.345 -0.727 0.000 1.837 893 W CB -1.308 27.591 29.460 -0.935 0.000 1.067 893 W HN 0.221 nan 8.180 nan 0.000 0.701 894 A N 1.006 123.926 122.820 0.167 0.000 2.520 894 A HA 0.147 4.494 4.320 0.045 0.000 0.245 894 A C 1.249 179.024 177.584 0.317 0.000 1.072 894 A CA 0.002 52.133 52.037 0.155 0.000 0.761 894 A CB 0.532 19.582 19.000 0.084 0.000 1.004 894 A HN 0.292 nan 8.150 nan 0.000 0.499 895 L N 1.097 122.469 121.223 0.249 0.000 2.083 895 L HA -0.099 4.268 4.340 0.045 0.000 0.209 895 L C 1.504 178.465 176.870 0.152 0.000 1.083 895 L CA 1.217 56.197 54.840 0.233 0.000 0.752 895 L CB -0.215 41.926 42.059 0.138 0.000 0.899 895 L HN 0.865 nan 8.230 nan 0.000 0.433 896 E N 0.625 120.902 120.200 0.127 0.000 2.129 896 E HA 0.045 4.422 4.350 0.045 0.000 0.283 896 E C -1.707 174.979 176.600 0.142 0.000 1.080 896 E CA -1.789 54.682 56.400 0.118 0.000 0.867 896 E CB 1.251 31.031 29.700 0.133 0.000 1.056 896 E HN -0.021 nan 8.360 nan 0.000 0.404 897 P HA -0.220 nan 4.420 nan 0.000 0.217 897 P C 1.073 178.421 177.300 0.081 0.000 1.151 897 P CA 1.695 64.848 63.100 0.088 0.000 0.849 897 P CB 0.110 31.834 31.700 0.039 0.000 0.787 898 T N -5.678 108.920 114.554 0.075 0.000 3.118 898 T HA -0.099 4.279 4.350 0.045 0.000 0.260 898 T C 1.613 176.326 174.700 0.023 0.000 1.139 898 T CA 0.772 62.898 62.100 0.044 0.000 1.085 898 T CB -0.848 68.034 68.868 0.023 0.000 0.934 898 T HN 0.175 nan 8.240 nan 0.000 0.518 899 H N 0.934 120.013 119.070 0.016 0.000 2.551 899 H HA 0.370 4.953 4.556 0.045 0.000 0.271 899 H C 0.543 175.860 175.328 -0.017 0.000 0.984 899 H CA -0.094 55.954 56.048 -0.000 0.000 1.164 899 H CB 0.316 30.083 29.762 0.009 0.000 1.437 899 H HN 0.405 nan 8.280 nan 0.000 0.550 900 R N 1.808 122.373 120.500 0.108 0.000 2.459 900 R HA 0.205 4.572 4.340 0.045 0.000 0.281 900 R C -2.053 174.224 176.300 -0.037 0.000 1.050 900 R CA -1.579 54.542 56.100 0.035 0.000 1.055 900 R CB 0.471 30.798 30.300 0.045 0.000 1.045 900 R HN 0.206 nan 8.270 nan 0.000 0.495 901 P HA 0.020 nan 4.420 nan 0.000 0.274 901 P C -0.439 176.766 177.300 -0.158 0.000 1.256 901 P CA -0.335 62.693 63.100 -0.120 0.000 0.795 901 P CB 0.647 32.258 31.700 -0.147 0.000 1.038 902 T N -2.854 111.626 114.554 -0.122 0.000 2.881 902 T HA 0.296 4.673 4.350 0.045 0.000 0.278 902 T C 1.041 175.643 174.700 -0.164 0.000 0.982 902 T CA -0.359 61.672 62.100 -0.115 0.000 0.989 902 T CB 0.102 68.963 68.868 -0.012 0.000 1.058 902 T HN 0.093 nan 8.240 nan 0.000 0.529 903 F N 0.410 120.350 119.950 -0.017 0.000 2.234 903 F HA 0.041 4.595 4.527 0.046 0.000 0.299 903 F C 2.766 178.534 175.800 -0.053 0.000 1.087 903 F CA 0.970 58.914 58.000 -0.093 0.000 1.340 903 F CB -0.678 38.257 39.000 -0.109 0.000 1.031 903 F HN 0.533 nan 8.300 nan 0.000 0.500 904 Q N 0.610 120.500 119.800 0.150 0.000 2.124 904 Q HA -0.197 4.170 4.340 0.045 0.000 0.202 904 Q C 2.004 178.048 176.000 0.073 0.000 0.977 904 Q CA 1.705 57.568 55.803 0.100 0.000 0.850 904 Q CB -0.383 28.395 28.738 0.068 0.000 0.901 904 Q HN 0.469 nan 8.270 nan 0.000 0.429 905 Q N -0.648 119.175 119.800 0.039 0.000 2.119 905 Q HA -0.043 4.324 4.340 0.045 0.000 0.201 905 Q C 2.080 178.119 176.000 0.064 0.000 0.972 905 Q CA 1.279 57.098 55.803 0.028 0.000 0.847 905 Q CB -0.021 28.700 28.738 -0.027 0.000 0.903 905 Q HN 0.436 nan 8.270 nan 0.000 0.433 906 I N -0.240 120.360 120.570 0.050 0.000 2.179 906 I HA -0.340 3.857 4.170 0.045 0.000 0.242 906 I C 2.287 178.509 176.117 0.175 0.000 1.088 906 I CA 0.642 62.005 61.300 0.106 0.000 1.357 906 I CB -0.270 37.751 38.000 0.034 0.000 1.051 906 I HN 0.339 nan 8.210 nan 0.000 0.409 907 C N -0.263 119.119 119.300 0.137 0.000 2.413 907 C HA -0.212 4.275 4.460 0.045 0.000 0.277 907 C C 3.352 178.423 174.990 0.136 0.000 1.228 907 C CA 1.726 60.826 59.018 0.137 0.000 1.731 907 C CB -0.906 26.904 27.740 0.117 0.000 2.042 907 C HN 0.551 nan 8.230 nan 0.000 0.468 908 S N -0.522 115.256 115.700 0.131 0.000 2.370 908 S HA -0.200 4.297 4.470 0.045 0.000 0.226 908 S C 1.661 176.356 174.600 0.159 0.000 1.033 908 S CA 1.671 59.945 58.200 0.123 0.000 1.011 908 S CB -0.490 62.776 63.200 0.109 0.000 0.852 908 S HN 0.554 nan 8.310 nan 0.000 0.457 909 F N 1.890 121.857 119.950 0.028 0.000 2.134 909 F HA 0.070 4.624 4.527 0.045 0.000 0.299 909 F C 1.821 177.639 175.800 0.030 0.000 1.097 909 F CA 1.298 59.310 58.000 0.019 0.000 1.264 909 F CB -0.407 38.598 39.000 0.008 0.000 1.001 909 F HN 0.190 nan 8.300 nan 0.000 0.479 910 L N -0.351 120.920 121.223 0.080 0.000 2.141 910 L HA -0.200 4.167 4.340 0.045 0.000 0.209 910 L C 2.532 179.387 176.870 -0.025 0.000 1.094 910 L CA 1.399 56.238 54.840 -0.002 0.000 0.763 910 L CB -0.766 41.374 42.059 0.134 0.000 0.908 910 L HN 0.235 nan 8.230 nan 0.000 0.437 911 Q N 0.577 120.391 119.800 0.023 0.000 2.084 911 Q HA -0.227 4.140 4.340 0.045 0.000 0.202 911 Q C 1.743 177.729 176.000 -0.025 0.000 0.978 911 Q CA 1.565 57.382 55.803 0.023 0.000 0.844 911 Q CB 0.095 28.863 28.738 0.050 0.000 0.898 911 Q HN 0.506 nan 8.270 nan 0.000 0.426 912 E N -0.323 119.841 120.200 -0.060 0.000 2.515 912 E HA -0.169 4.208 4.350 0.045 0.000 0.201 912 E C 0.500 177.002 176.600 -0.162 0.000 1.071 912 E CA 0.561 56.906 56.400 -0.092 0.000 0.880 912 E CB 0.123 29.770 29.700 -0.088 0.000 0.828 912 E HN 0.357 nan 8.360 nan 0.000 0.540 913 Q N -2.746 116.943 119.800 -0.186 0.000 4.405 913 Q HA -0.428 3.940 4.340 0.045 0.000 0.239 913 Q C 1.397 177.188 176.000 -0.347 0.000 2.552 913 Q CA 1.490 57.174 55.803 -0.197 0.000 0.340 913 Q CB -1.498 27.159 28.738 -0.135 0.000 0.222 913 Q HN 0.376 nan 8.270 nan 0.000 0.578 914 A N -0.554 121.994 122.820 -0.453 0.000 2.617 914 A HA -0.328 4.019 4.320 0.045 0.000 0.236 914 A C 0.442 177.848 177.584 -0.297 0.000 0.514 914 A CA 2.370 54.030 52.037 -0.628 0.000 1.126 914 A CB -0.808 17.322 19.000 -1.450 0.000 1.393 914 A HN 0.507 nan 8.150 nan 0.000 0.693 915 Q N -2.426 117.236 119.800 -0.230 0.000 2.686 915 Q HA 0.518 4.885 4.340 0.045 0.000 0.266 915 Q C -0.713 175.226 176.000 -0.102 0.000 0.965 915 Q CA 0.554 56.277 55.803 -0.133 0.000 0.894 915 Q CB 1.410 30.083 28.738 -0.108 0.000 1.583 915 Q HN 1.379 nan 8.270 nan 0.000 0.405 916 E N 0.000 120.161 120.200 -0.065 0.000 2.725 916 E HA 0.000 4.377 4.350 0.045 0.000 0.291 916 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 916 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 916 E HN 0.000 nan 8.360 nan 0.000 0.440