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 2j67_1_A DATA FIRST_RESID 628 DATA SEQUENCE LKRNVRFHAF ISYSEHDSLW VKNELIPNLE KEDXSILICL YESYFDPGKS DATA SEQUENCE ISENIVSFIE KSYKSIFVLS PNFVQNEWCH YEFYFAHHNX XXXXXXHIIL DATA SEQUENCE ILLEPIPFYC IPTRYHKLKA LLEKKAYLEW PKDRRKCGLF WANLRAAIN 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 628 L HA 0.000 nan 4.340 nan 0.000 0.249 628 L C 0.000 176.923 176.870 0.088 0.000 1.165 628 L CA 0.000 54.897 54.840 0.096 0.000 0.813 628 L CB 0.000 42.102 42.059 0.071 0.000 0.961 629 K N 3.374 123.828 120.400 0.091 0.000 2.202 629 K HA 0.620 4.940 4.320 -0.000 0.000 0.264 629 K C -0.405 176.224 176.600 0.047 0.000 1.010 629 K CA -0.314 56.017 56.287 0.075 0.000 0.940 629 K CB 0.729 33.280 32.500 0.084 0.000 0.983 629 K HN 0.681 nan 8.250 nan 0.000 0.475 630 R N 1.648 122.162 120.500 0.022 0.000 2.832 630 R HA 0.165 4.505 4.340 -0.000 0.000 0.271 630 R C -0.452 175.823 176.300 -0.042 0.000 0.996 630 R CA -1.083 55.015 56.100 -0.003 0.000 0.977 630 R CB 0.994 31.296 30.300 0.004 0.000 1.168 630 R HN 0.761 nan 8.270 nan 0.000 0.482 631 N N 0.572 119.237 118.700 -0.059 0.000 2.805 631 N HA -0.173 4.567 4.740 -0.000 0.000 0.280 631 N C -1.143 174.271 175.510 -0.160 0.000 0.982 631 N CA 0.322 53.311 53.050 -0.102 0.000 0.846 631 N CB -0.370 38.062 38.487 -0.090 0.000 0.932 631 N HN 0.312 nan 8.380 nan 0.000 0.583 632 V N 2.805 122.597 119.914 -0.204 0.000 2.455 632 V HA 0.130 4.250 4.120 -0.000 0.000 0.273 632 V C 1.587 177.409 176.094 -0.454 0.000 1.045 632 V CA 0.080 62.176 62.300 -0.339 0.000 0.976 632 V CB 1.136 32.657 31.823 -0.504 0.000 0.993 632 V HN 0.481 nan 8.190 nan 0.000 0.475 633 R N 3.235 123.401 120.500 -0.557 0.000 2.373 633 R HA 0.314 4.654 4.340 -0.000 0.000 0.221 633 R C -0.751 174.910 176.300 -1.064 0.000 0.893 633 R CA 0.268 55.864 56.100 -0.840 0.000 1.049 633 R CB 0.547 30.201 30.300 -1.076 0.000 1.119 633 R HN 0.537 nan 8.270 nan 0.000 0.535 634 F N -1.377 118.379 119.950 -0.323 0.000 2.565 634 F HA 0.312 4.839 4.527 -0.000 0.000 0.313 634 F C 0.920 176.565 175.800 -0.259 0.000 1.091 634 F CA -1.197 56.681 58.000 -0.204 0.000 0.915 634 F CB 1.408 40.335 39.000 -0.121 0.000 1.208 634 F HN -0.190 nan 8.300 nan 0.000 0.453 635 H N 1.138 120.289 119.070 0.134 0.000 2.389 635 H HA 0.352 4.908 4.556 -0.000 0.000 0.299 635 H C 0.359 175.820 175.328 0.222 0.000 1.081 635 H CA 1.335 57.518 56.048 0.225 0.000 1.345 635 H CB 0.160 30.052 29.762 0.215 0.000 1.393 635 H HN 0.545 nan 8.280 nan 0.000 0.520 636 A N 0.008 123.013 122.820 0.308 0.000 2.517 636 A HA 0.412 4.732 4.320 -0.000 0.000 0.297 636 A C -1.669 176.014 177.584 0.165 0.000 1.050 636 A CA -0.706 51.457 52.037 0.211 0.000 0.694 636 A CB 0.821 19.911 19.000 0.151 0.000 1.277 636 A HN 0.126 nan 8.150 nan 0.000 0.400 637 F N 3.200 123.128 119.950 -0.035 0.000 2.420 637 F HA 0.795 5.322 4.527 -0.000 0.000 0.342 637 F C -0.814 174.905 175.800 -0.135 0.000 1.113 637 F CA -1.556 56.360 58.000 -0.141 0.000 1.059 637 F CB 0.816 39.748 39.000 -0.113 0.000 1.128 637 F HN 0.408 nan 8.300 nan 0.000 0.475 638 I N 5.154 125.440 120.570 -0.474 0.000 2.382 638 I HA 0.250 4.419 4.170 -0.000 0.000 0.286 638 I C -0.362 175.375 176.117 -0.633 0.000 1.002 638 I CA -0.654 60.336 61.300 -0.517 0.000 1.135 638 I CB 1.594 39.501 38.000 -0.156 0.000 1.288 638 I HN 0.570 nan 8.210 nan 0.000 0.448 639 S N 6.873 122.027 115.700 -0.910 0.000 2.442 639 S HA 0.733 5.203 4.470 -0.000 0.000 0.297 639 S C -1.018 173.546 174.600 -0.061 0.000 1.131 639 S CA -0.318 57.568 58.200 -0.524 0.000 1.092 639 S CB 0.393 63.087 63.200 -0.843 0.000 0.998 639 S HN 0.501 nan 8.310 nan 0.000 0.478 640 Y N 0.760 121.091 120.300 0.052 0.000 2.624 640 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 640 Y C -0.391 175.712 175.900 0.337 0.000 1.155 640 Y CA -1.254 56.928 58.100 0.138 0.000 1.046 640 Y CB 0.594 39.074 38.460 0.033 0.000 1.316 640 Y HN 0.402 nan 8.280 nan 0.000 0.457 641 S N 1.053 117.057 115.700 0.506 0.000 2.531 641 S HA 0.036 4.506 4.470 -0.000 0.000 0.279 641 S C 1.040 175.785 174.600 0.242 0.000 1.305 641 S CA 0.136 58.504 58.200 0.279 0.000 1.058 641 S CB 0.920 64.317 63.200 0.328 0.000 0.899 641 S HN 0.867 nan 8.310 nan 0.000 0.493 642 E N 3.285 123.494 120.200 0.015 0.000 2.219 642 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 642 E C 1.265 177.900 176.600 0.058 0.000 0.998 642 E CA 1.758 58.180 56.400 0.037 0.000 0.818 642 E CB -0.210 29.427 29.700 -0.105 0.000 0.741 642 E HN 0.827 nan 8.360 nan 0.000 0.477 643 H N -0.165 118.988 119.070 0.139 0.000 2.518 643 H HA -0.050 4.506 4.556 -0.000 0.000 0.289 643 H C 0.461 175.856 175.328 0.111 0.000 1.051 643 H CA 1.392 57.504 56.048 0.106 0.000 1.280 643 H CB 0.213 30.022 29.762 0.078 0.000 1.380 643 H HN 0.258 nan 8.280 nan 0.000 0.566 644 D N -0.760 119.798 120.400 0.262 0.000 2.424 644 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 644 D C 1.712 178.118 176.300 0.176 0.000 1.150 644 D CA 0.002 54.113 54.000 0.185 0.000 0.831 644 D CB 0.382 41.267 40.800 0.141 0.000 0.981 644 D HN 0.019 nan 8.370 nan 0.000 0.500 645 S N 0.826 116.650 115.700 0.208 0.000 2.378 645 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 645 S C 1.827 176.440 174.600 0.022 0.000 1.052 645 S CA 0.935 59.213 58.200 0.130 0.000 1.084 645 S CB -0.045 63.247 63.200 0.153 0.000 0.950 645 S HN 0.236 nan 8.310 nan 0.000 0.440 646 L N -0.340 120.919 121.223 0.060 0.000 2.083 646 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 646 L C 1.915 178.791 176.870 0.010 0.000 1.083 646 L CA 1.596 56.453 54.840 0.029 0.000 0.752 646 L CB -0.472 41.617 42.059 0.050 0.000 0.899 646 L HN 0.577 nan 8.230 nan 0.000 0.433 647 W N -1.162 120.041 121.300 -0.162 0.000 2.381 647 W HA -0.150 4.510 4.660 -0.000 0.000 0.301 647 W C 2.239 178.606 176.519 -0.253 0.000 1.205 647 W CA 1.705 58.901 57.345 -0.248 0.000 1.285 647 W CB -0.215 29.023 29.460 -0.371 0.000 1.133 647 W HN -0.114 nan 8.180 nan 0.000 0.521 648 V N 1.199 121.043 119.914 -0.117 0.000 2.295 648 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 648 V C 2.198 178.028 176.094 -0.439 0.000 1.049 648 V CA 2.470 64.531 62.300 -0.399 0.000 1.024 648 V CB -0.781 30.626 31.823 -0.693 0.000 0.648 648 V HN 0.121 nan 8.190 nan 0.000 0.447 649 K N -0.402 119.816 120.400 -0.303 0.000 2.186 649 K HA 0.005 4.324 4.320 -0.000 0.000 0.202 649 K C 1.850 178.323 176.600 -0.211 0.000 1.052 649 K CA 0.842 56.996 56.287 -0.222 0.000 0.965 649 K CB -0.081 32.343 32.500 -0.126 0.000 0.746 649 K HN 0.360 nan 8.250 nan 0.000 0.457 650 N N 0.385 118.959 118.700 -0.210 0.000 2.416 650 N HA -0.047 4.693 4.740 -0.000 0.000 0.177 650 N C 1.087 176.438 175.510 -0.264 0.000 1.036 650 N CA 0.864 53.802 53.050 -0.187 0.000 0.901 650 N CB 0.406 38.827 38.487 -0.110 0.000 0.976 650 N HN 0.165 nan 8.380 nan 0.000 0.444 651 E N -0.197 119.728 120.200 -0.458 0.000 2.538 651 E HA 0.095 4.444 4.350 -0.000 0.000 0.188 651 E C 1.714 177.948 176.600 -0.610 0.000 1.014 651 E CA -0.152 55.932 56.400 -0.527 0.000 1.140 651 E CB -0.676 28.540 29.700 -0.806 0.000 1.262 651 E HN 0.026 nan 8.360 nan 0.000 0.488 652 L N 1.924 122.639 121.223 -0.848 0.000 1.989 652 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 652 L C 2.273 178.929 176.870 -0.356 0.000 1.071 652 L CA 1.605 56.121 54.840 -0.539 0.000 0.749 652 L CB -0.686 40.961 42.059 -0.687 0.000 0.890 652 L HN 0.105 nan 8.230 nan 0.000 0.431 653 I N -0.406 119.961 120.570 -0.338 0.000 2.179 653 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 653 I C -0.316 175.666 176.117 -0.226 0.000 1.088 653 I CA 1.198 62.362 61.300 -0.227 0.000 1.357 653 I CB -1.532 36.359 38.000 -0.181 0.000 1.051 653 I HN 0.252 nan 8.210 nan 0.000 0.409 654 P HA -0.164 nan 4.420 nan 0.000 0.216 654 P C 1.099 178.221 177.300 -0.297 0.000 1.150 654 P CA 1.527 64.478 63.100 -0.248 0.000 0.843 654 P CB -0.167 31.380 31.700 -0.255 0.000 0.787 655 N N -0.997 117.443 118.700 -0.433 0.000 2.331 655 N HA -0.035 4.705 4.740 -0.000 0.000 0.180 655 N C 1.690 177.045 175.510 -0.258 0.000 1.019 655 N CA 0.913 53.674 53.050 -0.483 0.000 0.881 655 N CB -0.322 37.580 38.487 -0.975 0.000 0.972 655 N HN 0.218 nan 8.380 nan 0.000 0.435 656 L N 1.286 122.397 121.223 -0.186 0.000 2.044 656 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 656 L C 1.205 178.008 176.870 -0.112 0.000 1.075 656 L CA 0.920 55.697 54.840 -0.105 0.000 0.747 656 L CB -0.345 41.672 42.059 -0.070 0.000 0.903 656 L HN 0.013 nan 8.230 nan 0.000 0.435 657 E N 0.688 120.815 120.200 -0.123 0.000 2.401 657 E HA -0.126 4.224 4.350 -0.000 0.000 0.203 657 E C 0.642 177.176 176.600 -0.110 0.000 1.229 657 E CA 0.213 56.548 56.400 -0.108 0.000 1.000 657 E CB -0.118 29.523 29.700 -0.097 0.000 1.052 657 E HN 0.321 nan 8.360 nan 0.000 0.497 658 K N 0.987 121.318 120.400 -0.115 0.000 2.493 658 K HA 0.068 4.388 4.320 -0.000 0.000 0.207 658 K C -0.609 175.946 176.600 -0.075 0.000 1.033 658 K CA 0.078 56.306 56.287 -0.098 0.000 1.161 658 K CB 0.455 32.886 32.500 -0.115 0.000 0.873 658 K HN 0.037 nan 8.250 nan 0.000 0.491 659 E N 2.069 122.219 120.200 -0.082 0.000 2.102 659 E HA 0.026 4.376 4.350 -0.000 0.000 0.263 659 E C -0.615 175.936 176.600 -0.082 0.000 0.894 659 E CA -0.517 55.839 56.400 -0.075 0.000 0.746 659 E CB 0.848 30.498 29.700 -0.083 0.000 1.129 659 E HN 0.203 nan 8.360 nan 0.000 0.416 663 I N 3.521 124.004 120.570 -0.145 0.000 2.441 663 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 663 I C -0.149 175.959 176.117 -0.014 0.000 1.049 663 I CA -0.454 60.655 61.300 -0.320 0.000 1.381 663 I CB 0.833 38.639 38.000 -0.324 0.000 1.409 663 I HN 0.348 nan 8.210 nan 0.000 0.523 664 L N 7.269 128.638 121.223 0.244 0.000 2.305 664 L HA 0.548 4.888 4.340 -0.000 0.000 0.284 664 L C -0.250 176.855 176.870 0.393 0.000 1.013 664 L CA -0.313 54.736 54.840 0.349 0.000 0.819 664 L CB 1.644 43.916 42.059 0.356 0.000 1.227 664 L HN 0.364 nan 8.230 nan 0.000 0.417 665 I N 2.698 123.441 120.570 0.288 0.000 2.389 665 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 665 I C -0.383 175.714 176.117 -0.034 0.000 0.999 665 I CA -0.463 60.921 61.300 0.140 0.000 1.129 665 I CB 2.180 40.226 38.000 0.078 0.000 1.288 665 I HN 0.613 nan 8.210 nan 0.000 0.444 666 C N 8.258 127.324 119.300 -0.390 0.000 2.369 666 C HA 0.711 5.170 4.460 -0.000 0.000 0.358 666 C C -0.586 174.314 174.990 -0.150 0.000 1.274 666 C CA -0.212 58.346 59.018 -0.767 0.000 1.935 666 C CB 0.088 26.920 27.740 -1.513 0.000 2.431 666 C HN 0.604 nan 8.230 nan 0.000 0.545 667 L N 6.092 127.289 121.223 -0.044 0.000 2.431 667 L HA 0.320 4.660 4.340 -0.000 0.000 0.266 667 L C 0.311 177.139 176.870 -0.069 0.000 0.978 667 L CA -0.467 54.403 54.840 0.051 0.000 0.822 667 L CB 1.398 43.528 42.059 0.120 0.000 1.310 667 L HN 0.857 nan 8.230 nan 0.000 0.409 668 Y N 2.403 122.563 120.300 -0.232 0.000 2.165 668 Y HA -0.283 4.267 4.550 -0.000 0.000 0.286 668 Y C 1.877 177.781 175.900 0.007 0.000 1.155 668 Y CA 2.354 60.353 58.100 -0.169 0.000 1.164 668 Y CB 0.268 38.734 38.460 0.010 0.000 0.978 668 Y HN 0.818 nan 8.280 nan 0.000 0.513 669 E N -0.400 119.817 120.200 0.027 0.000 2.204 669 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 669 E C 1.758 178.259 176.600 -0.166 0.000 0.990 669 E CA 1.630 57.973 56.400 -0.094 0.000 0.821 669 E CB -0.457 29.266 29.700 0.039 0.000 0.750 669 E HN 0.539 nan 8.360 nan 0.000 0.477 670 S N -1.189 114.404 115.700 -0.178 0.000 2.502 670 S HA 0.101 4.571 4.470 -0.000 0.000 0.215 670 S C 0.864 175.122 174.600 -0.569 0.000 1.009 670 S CA -0.338 57.641 58.200 -0.368 0.000 0.908 670 S CB -0.092 62.843 63.200 -0.442 0.000 0.801 670 S HN 0.315 nan 8.310 nan 0.000 0.505 671 Y N 0.153 120.436 120.300 -0.029 0.000 2.527 671 Y HA 0.469 5.019 4.550 -0.000 0.000 0.247 671 Y C 0.191 176.220 175.900 0.215 0.000 1.138 671 Y CA -2.021 56.125 58.100 0.077 0.000 1.228 671 Y CB 0.130 38.631 38.460 0.068 0.000 1.252 671 Y HN 0.267 nan 8.280 nan 0.000 0.531 672 F N 2.756 122.788 119.950 0.137 0.000 2.571 672 F HA 0.101 4.628 4.527 -0.000 0.000 0.384 672 F C 0.256 176.049 175.800 -0.011 0.000 1.058 672 F CA -0.023 58.037 58.000 0.099 0.000 1.200 672 F CB 0.371 39.217 39.000 -0.256 0.000 1.077 672 F HN -0.032 nan 8.300 nan 0.000 0.558 673 D N 8.714 128.944 120.400 -0.284 0.000 2.392 673 D HA 0.304 4.944 4.640 -0.000 0.000 0.228 673 D C -2.109 174.039 176.300 -0.253 0.000 1.074 673 D CA -2.520 51.376 54.000 -0.174 0.000 0.838 673 D CB 1.773 42.480 40.800 -0.155 0.000 1.067 673 D HN 0.206 nan 8.370 nan 0.000 0.511 674 P HA 0.114 nan 4.420 nan 0.000 0.237 674 P C 1.273 178.554 177.300 -0.032 0.000 1.178 674 P CA 0.248 63.383 63.100 0.058 0.000 0.766 674 P CB 0.351 32.130 31.700 0.132 0.000 0.876 675 G N -0.357 108.404 108.800 -0.065 0.000 2.559 675 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 675 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 675 G C 0.545 175.382 174.900 -0.104 0.000 1.126 675 G CA 0.355 45.414 45.100 -0.068 0.000 0.778 675 G HN 0.304 nan 8.290 nan 0.000 0.543 676 K N 0.281 120.575 120.400 -0.175 0.000 2.238 676 K HA 0.495 4.815 4.320 -0.000 0.000 0.239 676 K C 0.163 176.626 176.600 -0.228 0.000 0.987 676 K CA -0.580 55.582 56.287 -0.209 0.000 0.857 676 K CB 1.698 34.028 32.500 -0.284 0.000 1.154 676 K HN 0.104 nan 8.250 nan 0.000 0.439 677 S N 0.100 115.683 115.700 -0.195 0.000 2.593 677 S HA 0.121 4.591 4.470 -0.000 0.000 0.269 677 S C 1.391 175.865 174.600 -0.211 0.000 1.334 677 S CA -0.469 57.635 58.200 -0.161 0.000 1.015 677 S CB 0.217 63.329 63.200 -0.147 0.000 0.912 677 S HN 0.578 nan 8.310 nan 0.000 0.541 678 I N 1.560 122.082 120.570 -0.080 0.000 2.127 678 I HA -0.211 3.958 4.170 -0.000 0.000 0.241 678 I C 2.744 178.767 176.117 -0.157 0.000 1.075 678 I CA 1.706 63.030 61.300 0.038 0.000 1.334 678 I CB -0.708 37.319 38.000 0.045 0.000 1.040 678 I HN 0.722 nan 8.210 nan 0.000 0.405 679 S N -0.006 115.507 115.700 -0.311 0.000 2.382 679 S HA -0.205 4.265 4.470 -0.000 0.000 0.228 679 S C 1.860 176.315 174.600 -0.241 0.000 1.027 679 S CA 1.301 59.197 58.200 -0.505 0.000 0.991 679 S CB -0.298 62.314 63.200 -0.979 0.000 0.823 679 S HN 0.459 nan 8.310 nan 0.000 0.469 680 E N 1.291 121.337 120.200 -0.257 0.000 2.072 680 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 680 E C 2.010 178.390 176.600 -0.367 0.000 0.985 680 E CA 0.670 56.932 56.400 -0.229 0.000 0.801 680 E CB -0.091 29.481 29.700 -0.214 0.000 0.750 680 E HN 0.377 nan 8.360 nan 0.000 0.452 681 N N 0.756 119.128 118.700 -0.547 0.000 2.043 681 N HA -0.170 4.570 4.740 -0.000 0.000 0.193 681 N C 1.991 176.786 175.510 -1.192 0.000 1.037 681 N CA 1.129 53.615 53.050 -0.940 0.000 0.851 681 N CB -0.170 37.597 38.487 -1.200 0.000 1.027 681 N HN 0.162 nan 8.380 nan 0.000 0.422 682 I N 0.888 121.059 120.570 -0.665 0.000 2.226 682 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 682 I C 2.267 178.153 176.117 -0.384 0.000 1.100 682 I CA 0.718 61.762 61.300 -0.427 0.000 1.374 682 I CB -0.251 37.699 38.000 -0.083 0.000 1.057 682 I HN -0.093 nan 8.210 nan 0.000 0.413 683 V N 0.287 120.056 119.914 -0.241 0.000 2.287 683 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 683 V C 2.533 178.473 176.094 -0.256 0.000 1.053 683 V CA 2.352 64.514 62.300 -0.230 0.000 1.027 683 V CB -0.676 31.153 31.823 0.011 0.000 0.646 683 V HN 0.403 nan 8.190 nan 0.000 0.447 684 S N -0.253 115.267 115.700 -0.301 0.000 2.370 684 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 684 S C 1.786 176.301 174.600 -0.142 0.000 1.033 684 S CA 1.609 59.680 58.200 -0.215 0.000 1.011 684 S CB -0.450 62.608 63.200 -0.236 0.000 0.852 684 S HN 0.483 nan 8.310 nan 0.000 0.457 685 F N 1.572 121.300 119.950 -0.371 0.000 2.065 685 F HA -0.097 4.429 4.527 -0.000 0.000 0.298 685 F C 2.129 177.603 175.800 -0.544 0.000 1.112 685 F CA 0.329 57.904 58.000 -0.708 0.000 1.212 685 F CB -1.227 36.922 39.000 -1.419 0.000 0.975 685 F HN 0.182 nan 8.300 nan 0.000 0.476 686 I N -0.557 119.901 120.570 -0.186 0.000 2.333 686 I HA -0.181 3.989 4.170 -0.000 0.000 0.246 686 I C 2.109 178.241 176.117 0.025 0.000 1.106 686 I CA 1.214 62.522 61.300 0.012 0.000 1.411 686 I CB -0.455 37.474 38.000 -0.119 0.000 1.082 686 I HN 0.119 nan 8.210 nan 0.000 0.420 687 E N 0.749 120.925 120.200 -0.041 0.000 2.299 687 E HA -0.075 4.274 4.350 -0.000 0.000 0.193 687 E C 1.379 177.983 176.600 0.007 0.000 0.998 687 E CA 0.471 56.875 56.400 0.008 0.000 0.851 687 E CB 0.173 29.876 29.700 0.004 0.000 0.795 687 E HN 0.378 nan 8.360 nan 0.000 0.492 688 K N 0.525 120.932 120.400 0.012 0.000 2.437 688 K HA 0.168 4.488 4.320 -0.000 0.000 0.198 688 K C -0.212 176.412 176.600 0.040 0.000 1.024 688 K CA -0.026 56.263 56.287 0.004 0.000 1.148 688 K CB 0.774 33.298 32.500 0.040 0.000 0.860 688 K HN -0.143 nan 8.250 nan 0.000 0.515 689 S N -0.198 115.543 115.700 0.068 0.000 2.521 689 S HA 0.241 4.711 4.470 -0.000 0.000 0.295 689 S C -0.019 174.627 174.600 0.077 0.000 1.098 689 S CA -0.732 57.528 58.200 0.100 0.000 0.999 689 S CB 0.790 64.117 63.200 0.213 0.000 1.034 689 S HN 0.111 nan 8.310 nan 0.000 0.483 690 Y N 2.093 122.427 120.300 0.057 0.000 2.165 690 Y HA 0.032 4.582 4.550 -0.000 0.000 0.286 690 Y C 1.056 176.963 175.900 0.012 0.000 1.155 690 Y CA 1.039 59.138 58.100 -0.003 0.000 1.164 690 Y CB -0.043 38.413 38.460 -0.005 0.000 0.978 690 Y HN 0.431 nan 8.280 nan 0.000 0.513 691 K N -1.225 119.325 120.400 0.251 0.000 2.469 691 K HA 0.487 4.807 4.320 -0.000 0.000 0.254 691 K C -0.983 175.744 176.600 0.211 0.000 0.939 691 K CA -0.479 55.933 56.287 0.208 0.000 0.812 691 K CB 2.306 34.918 32.500 0.186 0.000 1.301 691 K HN -0.332 nan 8.250 nan 0.000 0.433 692 S N 1.833 117.666 115.700 0.222 0.000 2.449 692 S HA 0.540 5.010 4.470 -0.000 0.000 0.310 692 S C -0.634 173.954 174.600 -0.020 0.000 1.096 692 S CA -0.669 57.608 58.200 0.128 0.000 1.095 692 S CB 0.433 63.845 63.200 0.353 0.000 1.007 692 S HN 0.358 nan 8.310 nan 0.000 0.474 693 I N 3.418 123.818 120.570 -0.283 0.000 2.362 693 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 693 I C -1.172 174.655 176.117 -0.483 0.000 0.994 693 I CA -0.431 60.757 61.300 -0.186 0.000 1.158 693 I CB 0.956 38.911 38.000 -0.075 0.000 1.315 693 I HN 0.483 nan 8.210 nan 0.000 0.451 694 F N 5.654 125.503 119.950 -0.168 0.000 2.411 694 F HA 0.366 4.893 4.527 -0.000 0.000 0.352 694 F C 0.144 175.740 175.800 -0.339 0.000 1.123 694 F CA -0.813 56.990 58.000 -0.327 0.000 1.044 694 F CB 1.543 40.385 39.000 -0.262 0.000 1.135 694 F HN 0.037 nan 8.300 nan 0.000 0.461 695 V N 5.977 125.691 119.914 -0.333 0.000 2.299 695 V HA 0.188 4.308 4.120 -0.000 0.000 0.255 695 V C 0.214 176.057 176.094 -0.419 0.000 1.100 695 V CA -0.484 61.646 62.300 -0.283 0.000 0.938 695 V CB -0.146 31.599 31.823 -0.129 0.000 1.139 695 V HN 0.539 nan 8.190 nan 0.000 0.490 696 L N 4.951 125.982 121.223 -0.320 0.000 2.349 696 L HA 0.685 5.025 4.340 -0.000 0.000 0.275 696 L C 0.475 177.236 176.870 -0.183 0.000 1.115 696 L CA 0.358 55.057 54.840 -0.234 0.000 0.820 696 L CB 1.408 43.335 42.059 -0.219 0.000 1.135 696 L HN 0.834 nan 8.230 nan 0.000 0.445 697 S N 1.479 117.151 115.700 -0.048 0.000 2.615 697 S HA 0.421 4.890 4.470 -0.000 0.000 0.268 697 S C -2.597 172.005 174.600 0.004 0.000 1.146 697 S CA -1.028 57.135 58.200 -0.062 0.000 0.818 697 S CB 1.772 64.947 63.200 -0.042 0.000 1.111 697 S HN 0.246 nan 8.310 nan 0.000 0.465 698 P HA -0.078 nan 4.420 nan 0.000 0.216 698 P C 1.165 178.488 177.300 0.038 0.000 1.153 698 P CA 1.347 64.431 63.100 -0.026 0.000 0.858 698 P CB -0.112 31.554 31.700 -0.057 0.000 0.789 699 N N -1.437 117.302 118.700 0.065 0.000 2.120 699 N HA -0.149 4.590 4.740 -0.000 0.000 0.188 699 N C 1.600 177.218 175.510 0.180 0.000 1.024 699 N CA 0.972 54.094 53.050 0.121 0.000 0.852 699 N CB -0.920 37.665 38.487 0.164 0.000 1.003 699 N HN 0.127 nan 8.380 nan 0.000 0.424 700 F N 1.945 121.950 119.950 0.091 0.000 2.102 700 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 700 F C 2.252 178.158 175.800 0.177 0.000 1.105 700 F CA 0.934 59.019 58.000 0.142 0.000 1.239 700 F CB -0.382 38.696 39.000 0.131 0.000 0.991 700 F HN -0.244 nan 8.300 nan 0.000 0.474 701 V N 0.382 120.416 119.914 0.201 0.000 2.295 701 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 701 V C 2.426 178.599 176.094 0.132 0.000 1.049 701 V CA 2.019 64.394 62.300 0.124 0.000 1.024 701 V CB -0.771 31.078 31.823 0.043 0.000 0.648 701 V HN 0.354 nan 8.190 nan 0.000 0.447 702 Q N -0.057 119.799 119.800 0.093 0.000 2.167 702 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 702 Q C 1.758 177.804 176.000 0.078 0.000 0.970 702 Q CA 1.723 57.580 55.803 0.089 0.000 0.855 702 Q CB -0.324 28.448 28.738 0.057 0.000 0.911 702 Q HN 0.794 nan 8.270 nan 0.000 0.438 703 N N -0.974 117.754 118.700 0.046 0.000 2.397 703 N HA -0.013 4.727 4.740 -0.000 0.000 0.190 703 N C 1.110 176.609 175.510 -0.018 0.000 1.099 703 N CA 0.112 53.181 53.050 0.033 0.000 0.876 703 N CB 0.605 39.134 38.487 0.069 0.000 1.143 703 N HN -0.004 nan 8.380 nan 0.000 0.468 704 E N -0.184 119.928 120.200 -0.147 0.000 2.364 704 E HA 0.036 4.386 4.350 -0.000 0.000 0.203 704 E C 1.092 177.596 176.600 -0.159 0.000 0.888 704 E CA -0.023 56.247 56.400 -0.217 0.000 0.989 704 E CB -0.195 29.129 29.700 -0.627 0.000 0.985 704 E HN 0.370 nan 8.360 nan 0.000 0.499 705 W N 2.414 123.456 121.300 -0.430 0.000 2.374 705 W HA -0.217 4.443 4.660 -0.000 0.000 0.288 705 W C 1.930 178.368 176.519 -0.134 0.000 1.218 705 W CA 2.032 59.232 57.345 -0.243 0.000 1.245 705 W CB -0.149 29.084 29.460 -0.380 0.000 1.126 705 W HN 0.189 nan 8.180 nan 0.000 0.545 706 C N -0.427 118.848 119.300 -0.041 0.000 2.410 706 C HA -0.168 4.291 4.460 -0.000 0.000 0.281 706 C C 2.307 177.172 174.990 -0.208 0.000 1.318 706 C CA 1.135 60.109 59.018 -0.073 0.000 1.776 706 C CB -1.844 25.832 27.740 -0.107 0.000 1.942 706 C HN 0.277 nan 8.230 nan 0.000 0.508 707 H N -1.431 117.632 119.070 -0.011 0.000 2.551 707 H HA 0.102 4.658 4.556 -0.000 0.000 0.266 707 H C 1.184 176.422 175.328 -0.150 0.000 0.964 707 H CA 1.125 57.127 56.048 -0.077 0.000 1.180 707 H CB -0.298 29.357 29.762 -0.178 0.000 1.408 707 H HN 0.657 nan 8.280 nan 0.000 0.563 708 Y N 0.697 120.952 120.300 -0.075 0.000 2.478 708 Y HA 0.031 4.581 4.550 -0.000 0.000 0.261 708 Y C 2.431 178.089 175.900 -0.404 0.000 1.127 708 Y CA 0.048 57.984 58.100 -0.274 0.000 1.288 708 Y CB 0.441 38.623 38.460 -0.463 0.000 1.084 708 Y HN 0.170 nan 8.280 nan 0.000 0.530 709 E N 1.121 121.216 120.200 -0.175 0.000 2.097 709 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 709 E C 1.838 178.459 176.600 0.034 0.000 1.000 709 E CA 1.941 58.331 56.400 -0.016 0.000 0.804 709 E CB -0.380 29.420 29.700 0.166 0.000 0.740 709 E HN 0.571 nan 8.360 nan 0.000 0.454 710 F N -0.603 119.378 119.950 0.051 0.000 2.269 710 F HA -0.149 4.378 4.527 -0.000 0.000 0.301 710 F C 1.939 177.820 175.800 0.135 0.000 1.082 710 F CA 0.934 58.992 58.000 0.097 0.000 1.360 710 F CB -0.653 38.406 39.000 0.097 0.000 1.041 710 F HN 0.041 nan 8.300 nan 0.000 0.512 711 Y N 0.071 119.587 120.300 -1.306 0.000 2.177 711 Y HA 0.031 4.581 4.550 -0.000 0.000 0.291 711 Y C 1.798 177.458 175.900 -0.399 0.000 1.117 711 Y CA 1.328 58.785 58.100 -1.071 0.000 1.114 711 Y CB -0.746 36.871 38.460 -1.404 0.000 1.017 711 Y HN -0.009 nan 8.280 nan 0.000 0.505 712 F N -0.035 119.852 119.950 -0.104 0.000 2.661 712 F HA 0.107 4.634 4.527 -0.000 0.000 0.298 712 F C 2.349 178.108 175.800 -0.067 0.000 1.137 712 F CA 0.624 58.605 58.000 -0.032 0.000 1.454 712 F CB -1.095 37.922 39.000 0.029 0.000 1.103 712 F HN 0.137 nan 8.300 nan 0.000 0.577 713 A N -0.855 121.944 122.820 -0.035 0.000 2.070 713 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 713 A C 1.206 178.506 177.584 -0.473 0.000 1.159 713 A CA 1.696 53.589 52.037 -0.240 0.000 0.656 713 A CB -0.865 17.903 19.000 -0.387 0.000 0.800 713 A HN 0.558 nan 8.150 nan 0.000 0.453 714 H N -2.808 116.195 119.070 -0.111 0.000 3.233 714 H HA 0.258 4.814 4.556 -0.000 0.000 0.263 714 H C -0.380 174.664 175.328 -0.473 0.000 1.168 714 H CA -0.420 55.468 56.048 -0.266 0.000 1.159 714 H CB 0.510 30.067 29.762 -0.342 0.000 1.593 714 H HN 0.455 nan 8.280 nan 0.000 0.580 715 H N -0.033 118.982 119.070 -0.091 0.000 2.747 715 H HA 0.319 4.874 4.556 -0.000 0.000 0.371 715 H C -0.352 175.056 175.328 0.134 0.000 1.161 715 H CA -0.793 55.208 56.048 -0.078 0.000 1.167 715 H CB 1.764 31.273 29.762 -0.421 0.000 1.732 715 H HN 0.170 nan 8.280 nan 0.000 0.544 725 I N 3.083 123.870 120.570 0.361 0.000 2.321 725 I HA 0.326 4.495 4.170 -0.000 0.000 0.291 725 I C -0.256 176.008 176.117 0.245 0.000 0.998 725 I CA -0.125 61.377 61.300 0.336 0.000 1.227 725 I CB 0.883 39.063 38.000 0.299 0.000 1.368 725 I HN 0.243 nan 8.210 nan 0.000 0.466 726 I N 6.747 127.465 120.570 0.245 0.000 2.378 726 I HA 0.304 4.473 4.170 -0.000 0.000 0.291 726 I C -0.758 175.476 176.117 0.194 0.000 0.992 726 I CA -0.852 60.555 61.300 0.178 0.000 1.154 726 I CB 1.781 39.864 38.000 0.137 0.000 1.315 726 I HN 0.178 nan 8.210 nan 0.000 0.448 727 L N 7.687 129.004 121.223 0.157 0.000 2.296 727 L HA 0.545 4.885 4.340 -0.000 0.000 0.286 727 L C -0.131 176.821 176.870 0.137 0.000 1.023 727 L CA -0.434 54.489 54.840 0.138 0.000 0.812 727 L CB 1.229 43.357 42.059 0.114 0.000 1.223 727 L HN 0.407 nan 8.230 nan 0.000 0.421 728 I N 3.880 124.497 120.570 0.078 0.000 2.441 728 I HA 0.309 4.479 4.170 -0.000 0.000 0.295 728 I C -0.573 175.479 176.117 -0.108 0.000 0.994 728 I CA -0.951 60.397 61.300 0.080 0.000 1.144 728 I CB 2.246 40.328 38.000 0.138 0.000 1.314 728 I HN 0.311 nan 8.210 nan 0.000 0.445 729 L N 6.537 127.648 121.223 -0.186 0.000 2.288 729 L HA 0.218 4.558 4.340 -0.000 0.000 0.283 729 L C 0.421 177.092 176.870 -0.332 0.000 1.072 729 L CA 0.040 54.631 54.840 -0.414 0.000 0.862 729 L CB 0.935 42.483 42.059 -0.852 0.000 1.245 729 L HN 0.576 nan 8.230 nan 0.000 0.432 730 L N 2.969 123.945 121.223 -0.411 0.000 2.131 730 L HA 0.226 4.566 4.340 -0.000 0.000 0.206 730 L C 0.306 176.962 176.870 -0.356 0.000 1.087 730 L CA 1.179 55.680 54.840 -0.566 0.000 0.767 730 L CB -0.027 41.558 42.059 -0.789 0.000 0.917 730 L HN 0.733 nan 8.230 nan 0.000 0.441 731 E N -0.960 119.066 120.200 -0.290 0.000 2.290 731 E HA 0.419 4.769 4.350 -0.000 0.000 0.274 731 E C -2.639 173.822 176.600 -0.233 0.000 0.889 731 E CA -2.732 53.540 56.400 -0.213 0.000 0.760 731 E CB 1.641 31.236 29.700 -0.174 0.000 1.206 731 E HN -0.163 nan 8.360 nan 0.000 0.419 732 P HA 0.097 nan 4.420 nan 0.000 0.267 732 P C -0.635 176.503 177.300 -0.269 0.000 1.201 732 P CA 0.453 63.400 63.100 -0.255 0.000 0.775 732 P CB 0.374 31.956 31.700 -0.196 0.000 0.854 733 I N 3.849 124.208 120.570 -0.352 0.000 2.410 733 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 733 I C -2.173 173.649 176.117 -0.492 0.000 1.009 733 I CA -2.416 58.665 61.300 -0.366 0.000 1.111 733 I CB 1.782 39.561 38.000 -0.368 0.000 1.262 733 I HN 0.169 nan 8.210 nan 0.000 0.443 734 P HA 0.180 nan 4.420 nan 0.000 0.276 734 P C 0.428 177.332 177.300 -0.660 0.000 1.243 734 P CA -0.244 62.419 63.100 -0.729 0.000 0.768 734 P CB 0.370 31.417 31.700 -1.088 0.000 0.856 735 F N 1.753 121.460 119.950 -0.404 0.000 2.154 735 F HA -0.215 4.312 4.527 -0.000 0.000 0.301 735 F C 2.068 177.774 175.800 -0.156 0.000 1.087 735 F CA 1.632 59.508 58.000 -0.208 0.000 1.274 735 F CB -1.328 37.620 39.000 -0.088 0.000 1.009 735 F HN 0.445 nan 8.300 nan 0.000 0.485 736 Y N -3.144 117.245 120.300 0.149 0.000 2.571 736 Y HA 0.015 4.565 4.550 -0.000 0.000 0.294 736 Y C 1.872 177.787 175.900 0.024 0.000 1.141 736 Y CA -0.246 57.895 58.100 0.070 0.000 1.308 736 Y CB -1.881 36.608 38.460 0.049 0.000 1.002 736 Y HN 0.032 nan 8.280 nan 0.000 0.551 737 C N 0.768 120.083 119.300 0.026 0.000 2.780 737 C HA 0.328 4.788 4.460 -0.000 0.000 0.267 737 C C 1.121 176.104 174.990 -0.013 0.000 1.266 737 C CA -0.880 58.163 59.018 0.041 0.000 1.709 737 C CB -1.120 26.608 27.740 -0.020 0.000 1.975 737 C HN 0.363 nan 8.230 nan 0.000 0.582 738 I N 3.350 123.903 120.570 -0.030 0.000 2.505 738 I HA 0.147 4.316 4.170 -0.000 0.000 0.287 738 I C -2.066 173.990 176.117 -0.101 0.000 1.104 738 I CA -1.245 60.034 61.300 -0.035 0.000 1.387 738 I CB 0.085 38.084 38.000 -0.001 0.000 1.404 738 I HN -0.050 nan 8.210 nan 0.000 0.528 739 P HA -0.019 nan 4.420 nan 0.000 0.263 739 P C 0.841 177.906 177.300 -0.392 0.000 1.175 739 P CA 0.189 63.044 63.100 -0.408 0.000 0.761 739 P CB 0.444 31.661 31.700 -0.805 0.000 0.794 740 T N 2.433 116.830 114.554 -0.261 0.000 2.737 740 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 740 T C 1.597 176.063 174.700 -0.390 0.000 1.040 740 T CA 1.530 63.503 62.100 -0.212 0.000 1.142 740 T CB -0.334 68.470 68.868 -0.106 0.000 0.861 740 T HN 0.574 nan 8.240 nan 0.000 0.456 741 R N 0.444 120.711 120.500 -0.388 0.000 2.237 741 R HA -0.073 4.267 4.340 -0.000 0.000 0.219 741 R C 0.204 176.352 176.300 -0.252 0.000 1.080 741 R CA 0.858 56.746 56.100 -0.354 0.000 0.995 741 R CB -0.531 29.706 30.300 -0.105 0.000 0.875 741 R HN 0.327 nan 8.270 nan 0.000 0.462 742 Y N 2.681 122.839 120.300 -0.236 0.000 2.623 742 Y HA 0.137 4.686 4.550 -0.000 0.000 0.341 742 Y C 1.259 177.068 175.900 -0.151 0.000 1.292 742 Y CA -1.147 56.889 58.100 -0.105 0.000 1.840 742 Y CB -0.843 37.514 38.460 -0.173 0.000 1.865 742 Y HN 0.076 nan 8.280 nan 0.000 0.440 743 H N 0.353 119.546 119.070 0.204 0.000 2.326 743 H HA -0.093 4.462 4.556 -0.000 0.000 0.301 743 H C 1.684 177.065 175.328 0.089 0.000 1.081 743 H CA 1.386 57.501 56.048 0.111 0.000 1.334 743 H CB 0.360 30.173 29.762 0.086 0.000 1.385 743 H HN 0.412 nan 8.280 nan 0.000 0.504 744 K N 0.327 120.869 120.400 0.236 0.000 2.097 744 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 744 K C 2.258 178.887 176.600 0.050 0.000 1.050 744 K CA 0.590 56.965 56.287 0.147 0.000 0.938 744 K CB -0.214 32.390 32.500 0.174 0.000 0.718 744 K HN 0.009 nan 8.250 nan 0.000 0.442 745 L N 2.587 123.790 121.223 -0.034 0.000 2.046 745 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 745 L C 2.188 178.998 176.870 -0.100 0.000 1.077 745 L CA 1.867 56.538 54.840 -0.282 0.000 0.747 745 L CB -0.396 41.215 42.059 -0.747 0.000 0.896 745 L HN 0.127 nan 8.230 nan 0.000 0.432 746 K N -1.153 119.255 120.400 0.012 0.000 2.155 746 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 746 K C 1.869 178.562 176.600 0.154 0.000 1.052 746 K CA 1.152 57.523 56.287 0.140 0.000 0.948 746 K CB -0.544 32.032 32.500 0.128 0.000 0.728 746 K HN 0.265 nan 8.250 nan 0.000 0.448 747 A N 2.132 125.002 122.820 0.083 0.000 1.929 747 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 747 A C 2.235 179.857 177.584 0.063 0.000 1.176 747 A CA 0.785 52.856 52.037 0.058 0.000 0.628 747 A CB -0.573 18.456 19.000 0.048 0.000 0.816 747 A HN 0.234 nan 8.150 nan 0.000 0.444 748 L N -0.551 120.703 121.223 0.052 0.000 2.017 748 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 748 L C 2.567 179.511 176.870 0.124 0.000 1.073 748 L CA 1.207 56.077 54.840 0.050 0.000 0.745 748 L CB -0.683 41.383 42.059 0.011 0.000 0.894 748 L HN 0.352 nan 8.230 nan 0.000 0.432 749 L N -0.217 121.116 121.223 0.184 0.000 2.042 749 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 749 L C 2.706 179.831 176.870 0.425 0.000 1.076 749 L CA 1.431 56.455 54.840 0.307 0.000 0.749 749 L CB -0.529 41.624 42.059 0.157 0.000 0.893 749 L HN 0.325 nan 8.230 nan 0.000 0.432 750 E N 1.760 122.207 120.200 0.412 0.000 2.058 750 E HA -0.285 4.064 4.350 -0.000 0.000 0.194 750 E C 1.943 178.611 176.600 0.112 0.000 0.997 750 E CA 2.002 58.546 56.400 0.240 0.000 0.801 750 E CB -0.223 29.468 29.700 -0.016 0.000 0.746 750 E HN 0.499 nan 8.360 nan 0.000 0.450 751 K N 0.380 120.811 120.400 0.051 0.000 2.444 751 K HA 0.020 4.340 4.320 -0.000 0.000 0.193 751 K C -0.059 176.484 176.600 -0.094 0.000 1.024 751 K CA 0.345 56.622 56.287 -0.017 0.000 1.077 751 K CB 0.016 32.502 32.500 -0.023 0.000 0.833 751 K HN 0.025 nan 8.250 nan 0.000 0.517 752 K N -0.384 119.938 120.400 -0.131 0.000 3.129 752 K HA -0.173 4.147 4.320 -0.000 0.000 0.273 752 K C -0.345 175.841 176.600 -0.690 0.000 1.123 752 K CA 0.531 56.493 56.287 -0.542 0.000 0.800 752 K CB -2.097 30.152 32.500 -0.418 0.000 1.238 752 K HN 0.446 nan 8.250 nan 0.000 0.492 753 A N 1.307 123.937 122.820 -0.317 0.000 3.048 753 A HA 0.317 4.637 4.320 -0.000 0.000 0.264 753 A C -0.203 177.341 177.584 -0.067 0.000 1.796 753 A CA 0.182 52.115 52.037 -0.173 0.000 1.445 753 A CB -0.898 18.070 19.000 -0.054 0.000 1.074 753 A HN 0.429 nan 8.150 nan 0.000 0.621 754 Y N -2.378 117.920 120.300 -0.002 0.000 2.656 754 Y HA 0.639 5.188 4.550 -0.000 0.000 0.334 754 Y C -1.286 174.626 175.900 0.021 0.000 1.179 754 Y CA -2.306 55.796 58.100 0.003 0.000 1.050 754 Y CB 0.648 39.097 38.460 -0.018 0.000 1.308 754 Y HN 0.016 nan 8.280 nan 0.000 0.456 755 L N 2.342 123.773 121.223 0.346 0.000 2.257 755 L HA 0.443 4.783 4.340 -0.000 0.000 0.290 755 L C -0.072 177.066 176.870 0.446 0.000 1.044 755 L CA -0.525 54.502 54.840 0.311 0.000 0.810 755 L CB 1.418 43.561 42.059 0.140 0.000 1.193 755 L HN 0.717 nan 8.230 nan 0.000 0.425 756 E N 4.211 124.659 120.200 0.414 0.000 2.223 756 E HA -0.001 4.349 4.350 -0.000 0.000 0.282 756 E C -0.745 175.951 176.600 0.160 0.000 1.046 756 E CA -0.560 55.980 56.400 0.233 0.000 0.857 756 E CB 0.806 30.621 29.700 0.192 0.000 1.055 756 E HN 0.510 nan 8.360 nan 0.000 0.409 757 W N 8.950 130.066 121.300 -0.306 0.000 2.397 757 W HA 0.099 4.759 4.660 -0.000 0.000 0.327 757 W C -2.309 173.959 176.519 -0.418 0.000 1.421 757 W CA -1.708 55.203 57.345 -0.723 0.000 1.288 757 W CB 0.700 29.658 29.460 -0.836 0.000 1.312 757 W HN 0.438 nan 8.180 nan 0.000 0.559 758 P HA 0.072 nan 4.420 nan 0.000 0.279 758 P C -0.008 176.745 177.300 -0.910 0.000 1.239 758 P CA 0.069 62.733 63.100 -0.727 0.000 0.789 758 P CB 1.343 32.693 31.700 -0.583 0.000 0.933 759 K N 0.451 120.575 120.400 -0.460 0.000 2.379 759 K HA 0.053 4.373 4.320 -0.000 0.000 0.194 759 K C 0.321 176.786 176.600 -0.226 0.000 1.031 759 K CA 0.358 56.472 56.287 -0.289 0.000 1.037 759 K CB 0.021 32.442 32.500 -0.131 0.000 0.824 759 K HN 0.474 nan 8.250 nan 0.000 0.516 760 D N 1.523 121.773 120.400 -0.251 0.000 2.339 760 D HA 0.077 4.717 4.640 -0.000 0.000 0.241 760 D C 0.843 177.012 176.300 -0.218 0.000 1.183 760 D CA -0.000 53.892 54.000 -0.180 0.000 0.859 760 D CB 0.722 41.437 40.800 -0.142 0.000 1.067 760 D HN -0.109 nan 8.370 nan 0.000 0.484 761 R N 2.560 122.975 120.500 -0.141 0.000 2.152 761 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 761 R C 2.053 178.311 176.300 -0.069 0.000 1.117 761 R CA 0.889 56.927 56.100 -0.103 0.000 0.981 761 R CB 0.150 30.440 30.300 -0.016 0.000 0.870 761 R HN 0.504 nan 8.270 nan 0.000 0.451 762 R N 0.698 121.164 120.500 -0.058 0.000 2.189 762 R HA -0.083 4.256 4.340 -0.000 0.000 0.223 762 R C 1.030 177.305 176.300 -0.042 0.000 1.092 762 R CA 1.123 57.205 56.100 -0.030 0.000 0.989 762 R CB -0.183 30.104 30.300 -0.021 0.000 0.876 762 R HN 0.133 nan 8.270 nan 0.000 0.457 763 K N 0.428 120.770 120.400 -0.097 0.000 2.444 763 K HA 0.114 4.433 4.320 -0.000 0.000 0.193 763 K C 1.538 178.064 176.600 -0.125 0.000 1.024 763 K CA 0.167 56.392 56.287 -0.104 0.000 1.077 763 K CB 0.143 32.558 32.500 -0.142 0.000 0.833 763 K HN 0.139 nan 8.250 nan 0.000 0.517 764 C N 0.400 119.614 119.300 -0.143 0.000 2.435 764 C HA -0.031 4.429 4.460 -0.000 0.000 0.279 764 C C 2.647 177.707 174.990 0.117 0.000 1.321 764 C CA 0.889 59.812 59.018 -0.159 0.000 1.752 764 C CB -1.009 26.706 27.740 -0.042 0.000 1.959 764 C HN 0.676 nan 8.230 nan 0.000 0.500 765 G N 0.775 109.687 108.800 0.186 0.000 2.459 765 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 765 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 765 G C 1.510 176.524 174.900 0.191 0.000 1.183 765 G CA 1.103 46.353 45.100 0.250 0.000 0.776 765 G HN 0.450 nan 8.290 nan 0.000 0.552 766 L N -0.211 121.071 121.223 0.098 0.000 2.043 766 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 766 L C 2.482 179.387 176.870 0.058 0.000 1.075 766 L CA 1.976 56.854 54.840 0.063 0.000 0.752 766 L CB -0.672 41.404 42.059 0.028 0.000 0.891 766 L HN 0.254 nan 8.230 nan 0.000 0.432 767 F N -0.795 119.087 119.950 -0.115 0.000 2.043 767 F HA -0.287 4.240 4.527 -0.000 0.000 0.297 767 F C 1.926 177.676 175.800 -0.082 0.000 1.121 767 F CA 2.132 60.019 58.000 -0.189 0.000 1.199 767 F CB -0.784 37.956 39.000 -0.433 0.000 0.968 767 F HN 0.144 nan 8.300 nan 0.000 0.478 768 W N 0.128 121.537 121.300 0.180 0.000 2.388 768 W HA -0.063 4.597 4.660 -0.000 0.000 0.294 768 W C 2.607 179.099 176.519 -0.046 0.000 1.212 768 W CA 1.016 58.400 57.345 0.064 0.000 1.271 768 W CB -0.892 28.680 29.460 0.187 0.000 1.126 768 W HN 0.129 nan 8.180 nan 0.000 0.535 769 A N 0.987 123.919 122.820 0.188 0.000 1.883 769 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 769 A C 1.848 179.437 177.584 0.010 0.000 1.186 769 A CA 2.010 54.101 52.037 0.090 0.000 0.624 769 A CB -0.905 18.139 19.000 0.074 0.000 0.822 769 A HN 0.278 nan 8.150 nan 0.000 0.444 770 N N -0.358 118.304 118.700 -0.064 0.000 2.244 770 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 770 N C 1.560 176.989 175.510 -0.135 0.000 1.016 770 N CA 1.350 54.337 53.050 -0.104 0.000 0.866 770 N CB -0.501 37.903 38.487 -0.140 0.000 0.980 770 N HN 0.433 nan 8.380 nan 0.000 0.430 771 L N 1.874 122.964 121.223 -0.222 0.000 2.056 771 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 771 L C 2.173 179.039 176.870 -0.006 0.000 1.078 771 L CA 1.572 56.324 54.840 -0.148 0.000 0.749 771 L CB -0.350 41.613 42.059 -0.160 0.000 0.901 771 L HN 0.112 nan 8.230 nan 0.000 0.433 772 R N -0.003 120.515 120.500 0.031 0.000 2.115 772 R HA 0.084 4.423 4.340 -0.000 0.000 0.226 772 R C 2.055 178.372 176.300 0.028 0.000 1.100 772 R CA 1.315 57.441 56.100 0.043 0.000 0.980 772 R CB -1.658 28.673 30.300 0.052 0.000 0.875 772 R HN 0.269 nan 8.270 nan 0.000 0.445 773 A N 1.284 124.113 122.820 0.015 0.000 1.930 773 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 773 A C 2.472 180.068 177.584 0.019 0.000 1.175 773 A CA 1.519 53.564 52.037 0.013 0.000 0.627 773 A CB -0.895 18.107 19.000 0.004 0.000 0.815 773 A HN 0.492 nan 8.150 nan 0.000 0.443 774 A N 0.402 123.231 122.820 0.014 0.000 1.929 774 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 774 A C 2.108 179.726 177.584 0.058 0.000 1.176 774 A CA 1.430 53.486 52.037 0.032 0.000 0.628 774 A CB -0.561 18.452 19.000 0.021 0.000 0.816 774 A HN 0.750 nan 8.150 nan 0.000 0.444 775 I N -3.900 116.704 120.570 0.057 0.000 2.364 775 I HA 0.065 4.235 4.170 -0.000 0.000 0.241 775 I C 0.564 176.719 176.117 0.064 0.000 1.082 775 I CA 0.593 61.939 61.300 0.077 0.000 1.401 775 I CB -1.469 36.583 38.000 0.087 0.000 1.126 775 I HN 0.248 nan 8.210 nan 0.000 0.429 776 N N 0.000 118.729 118.700 0.048 0.000 1.763 776 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 776 N CA 0.000 53.070 53.050 0.033 0.000 0.885 776 N CB 0.000 38.500 38.487 0.021 0.000 1.341 776 N HN 0.000 nan 8.380 nan 0.000 0.667