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 1v4x_1_D DATA FIRST_RESID 601 DATA SEQUENCE VEWTQQERSI IAGIFANLNY EDIGPKALAR CLIVYPWTQR YFGAYGDLST DATA SEQUENCE PDAIKGNAKI AAHGVKVLHG LDRAVKNMDN INEAYSELSV LHSDKLHVDP DATA SEQUENCE DNFRILGDCL TVVIAANLGD AFTVETQCAF QKFLAVVVFA LGRKYH 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 601 V HA 0.000 nan 4.120 nan 0.000 0.244 601 V C 0.000 175.814 176.094 -0.466 0.000 1.182 601 V CA 0.000 62.038 62.300 -0.437 0.000 1.235 601 V CB 0.000 31.402 31.823 -0.701 0.000 1.184 602 E N 3.385 123.349 120.200 -0.395 0.000 2.081 602 E HA 0.362 4.750 4.350 0.062 0.000 0.281 602 E C -1.299 175.139 176.600 -0.270 0.000 0.986 602 E CA -0.078 56.172 56.400 -0.251 0.000 0.796 602 E CB 0.935 30.559 29.700 -0.126 0.000 1.085 602 E HN 0.507 nan 8.360 nan 0.000 0.398 603 W N 2.387 123.696 121.300 0.015 0.000 2.316 603 W HA 0.216 4.897 4.660 0.035 0.000 0.321 603 W C 0.729 177.257 176.519 0.015 0.000 1.203 603 W CA -0.724 56.634 57.345 0.022 0.000 1.214 603 W CB 1.077 30.556 29.460 0.032 0.000 1.169 603 W HN 0.351 nan 8.180 nan 0.000 0.561 604 T N -0.907 113.819 114.554 0.286 0.000 2.874 604 T HA 0.071 4.458 4.350 0.062 0.000 0.281 604 T C 0.818 175.608 174.700 0.150 0.000 0.994 604 T CA -0.590 61.608 62.100 0.164 0.000 1.015 604 T CB 1.533 70.469 68.868 0.113 0.000 1.028 604 T HN 0.439 nan 8.240 nan 0.000 0.523 605 Q N 0.218 120.072 119.800 0.090 0.000 2.135 605 Q HA -0.167 4.211 4.340 0.062 0.000 0.204 605 Q C 2.378 178.402 176.000 0.040 0.000 0.981 605 Q CA 1.957 57.794 55.803 0.055 0.000 0.856 605 Q CB -0.529 28.231 28.738 0.036 0.000 0.902 605 Q HN 0.891 nan 8.270 nan 0.000 0.425 606 Q N -0.152 119.677 119.800 0.048 0.000 2.061 606 Q HA -0.240 4.138 4.340 0.062 0.000 0.204 606 Q C 1.740 177.764 176.000 0.040 0.000 0.984 606 Q CA 1.901 57.725 55.803 0.035 0.000 0.846 606 Q CB -0.052 28.708 28.738 0.036 0.000 0.902 606 Q HN 0.548 nan 8.270 nan 0.000 0.421 607 E N 0.007 120.260 120.200 0.088 0.000 2.038 607 E HA -0.219 4.169 4.350 0.062 0.000 0.195 607 E C 2.182 178.763 176.600 -0.032 0.000 1.000 607 E CA 1.462 57.928 56.400 0.111 0.000 0.803 607 E CB -0.077 29.822 29.700 0.333 0.000 0.750 607 E HN 0.331 nan 8.360 nan 0.000 0.448 608 R N 0.373 120.832 120.500 -0.067 0.000 2.091 608 R HA -0.109 4.269 4.340 0.062 0.000 0.238 608 R C 2.640 178.859 176.300 -0.134 0.000 1.136 608 R CA 1.355 57.338 56.100 -0.196 0.000 0.959 608 R CB -0.499 29.715 30.300 -0.144 0.000 0.856 608 R HN 0.034 nan 8.270 nan 0.000 0.437 609 S N 0.774 116.435 115.700 -0.064 0.000 2.368 609 S HA -0.086 4.421 4.470 0.062 0.000 0.225 609 S C 1.962 176.535 174.600 -0.045 0.000 1.030 609 S CA 0.968 59.141 58.200 -0.046 0.000 0.999 609 S CB -0.126 63.060 63.200 -0.022 0.000 0.844 609 S HN 0.189 nan 8.310 nan 0.000 0.459 610 I N 1.580 122.128 120.570 -0.037 0.000 2.163 610 I HA -0.193 4.015 4.170 0.062 0.000 0.243 610 I C 2.090 178.187 176.117 -0.034 0.000 1.085 610 I CA 0.948 62.232 61.300 -0.027 0.000 1.347 610 I CB -0.341 37.656 38.000 -0.004 0.000 1.044 610 I HN 0.328 nan 8.210 nan 0.000 0.408 611 I N 1.039 121.559 120.570 -0.082 0.000 2.179 611 I HA -0.273 3.934 4.170 0.062 0.000 0.242 611 I C 2.890 178.972 176.117 -0.057 0.000 1.088 611 I CA 1.771 62.988 61.300 -0.139 0.000 1.357 611 I CB -1.773 35.945 38.000 -0.469 0.000 1.051 611 I HN 0.193 nan 8.210 nan 0.000 0.409 612 A N 1.109 123.869 122.820 -0.100 0.000 1.917 612 A HA -0.158 4.199 4.320 0.062 0.000 0.219 612 A C 2.508 180.108 177.584 0.026 0.000 1.182 612 A CA 2.108 54.125 52.037 -0.034 0.000 0.633 612 A CB -1.396 17.574 19.000 -0.051 0.000 0.819 612 A HN 0.460 nan 8.150 nan 0.000 0.448 613 G N -0.399 108.399 108.800 -0.004 0.000 2.422 613 G HA2 -0.118 3.879 3.960 0.062 0.000 0.218 613 G HA3 -0.118 3.879 3.960 0.062 0.000 0.218 613 G C 1.502 176.381 174.900 -0.034 0.000 1.140 613 G CA 1.004 46.096 45.100 -0.014 0.000 0.775 613 G HN 0.491 nan 8.290 nan 0.000 0.545 614 I N -0.459 120.087 120.570 -0.040 0.000 2.252 614 I HA -0.068 4.139 4.170 0.062 0.000 0.245 614 I C 2.205 178.153 176.117 -0.280 0.000 1.102 614 I CA 0.891 62.074 61.300 -0.195 0.000 1.385 614 I CB -0.137 37.699 38.000 -0.274 0.000 1.064 614 I HN 0.086 nan 8.210 nan 0.000 0.414 615 F N 0.410 120.279 119.950 -0.135 0.000 2.512 615 F HA 0.064 4.633 4.527 0.070 0.000 0.296 615 F C 2.483 178.263 175.800 -0.034 0.000 1.110 615 F CA 0.761 58.702 58.000 -0.100 0.000 1.446 615 F CB -0.684 38.297 39.000 -0.031 0.000 1.092 615 F HN -0.052 nan 8.300 nan 0.000 0.554 616 A N -0.129 122.761 122.820 0.117 0.000 1.940 616 A HA -0.162 4.195 4.320 0.062 0.000 0.219 616 A C 1.563 179.191 177.584 0.073 0.000 1.176 616 A CA 1.738 53.832 52.037 0.096 0.000 0.631 616 A CB -0.456 18.574 19.000 0.050 0.000 0.814 616 A HN 0.374 nan 8.150 nan 0.000 0.446 617 N N -0.533 118.174 118.700 0.010 0.000 2.433 617 N HA 0.187 4.964 4.740 0.062 0.000 0.270 617 N C -0.893 174.575 175.510 -0.069 0.000 1.354 617 N CA -0.321 52.727 53.050 -0.002 0.000 0.889 617 N CB 0.665 39.142 38.487 -0.016 0.000 1.285 617 N HN 0.296 nan 8.380 nan 0.000 0.503 618 L N 1.878 123.015 121.223 -0.145 0.000 2.455 618 L HA 0.116 4.493 4.340 0.062 0.000 0.272 618 L C 0.564 177.287 176.870 -0.244 0.000 1.174 618 L CA 0.221 54.843 54.840 -0.362 0.000 0.869 618 L CB 0.305 41.889 42.059 -0.792 0.000 1.130 618 L HN 0.027 nan 8.230 nan 0.000 0.474 619 N N 3.986 122.559 118.700 -0.213 0.000 2.555 619 N HA -0.003 4.775 4.740 0.062 0.000 0.244 619 N C 0.431 175.874 175.510 -0.112 0.000 1.114 619 N CA 0.216 53.212 53.050 -0.088 0.000 0.963 619 N CB 0.028 38.474 38.487 -0.068 0.000 1.276 619 N HN 0.581 nan 8.380 nan 0.000 0.510 620 Y N 1.464 121.712 120.300 -0.087 0.000 2.293 620 Y HA -0.104 4.481 4.550 0.060 0.000 0.291 620 Y C 1.597 177.458 175.900 -0.064 0.000 1.137 620 Y CA 0.956 58.976 58.100 -0.133 0.000 1.202 620 Y CB 0.365 38.667 38.460 -0.262 0.000 0.990 620 Y HN 0.466 nan 8.280 nan 0.000 0.537 621 E N -0.514 119.769 120.200 0.138 0.000 2.427 621 E HA -0.121 4.267 4.350 0.062 0.000 0.196 621 E C 1.266 177.886 176.600 0.034 0.000 1.028 621 E CA 0.940 57.392 56.400 0.088 0.000 0.864 621 E CB -0.035 29.716 29.700 0.086 0.000 0.813 621 E HN 0.454 nan 8.360 nan 0.000 0.514 622 D N -0.644 119.756 120.400 0.001 0.000 2.320 622 D HA -0.011 4.667 4.640 0.062 0.000 0.228 622 D C 1.594 177.862 176.300 -0.052 0.000 0.978 622 D CA 0.510 54.492 54.000 -0.031 0.000 0.905 622 D CB 0.196 40.965 40.800 -0.052 0.000 1.051 622 D HN -0.047 nan 8.370 nan 0.000 0.471 623 I N 0.922 121.436 120.570 -0.093 0.000 2.286 623 I HA 0.016 4.224 4.170 0.062 0.000 0.245 623 I C 2.446 178.519 176.117 -0.075 0.000 1.104 623 I CA 1.220 62.446 61.300 -0.124 0.000 1.397 623 I CB -1.537 36.326 38.000 -0.228 0.000 1.072 623 I HN 0.150 nan 8.210 nan 0.000 0.417 624 G N 2.384 111.160 108.800 -0.040 0.000 2.511 624 G HA2 -0.197 3.801 3.960 0.062 0.000 0.216 624 G HA3 -0.197 3.801 3.960 0.062 0.000 0.216 624 G C -0.485 174.420 174.900 0.008 0.000 1.218 624 G CA 0.735 45.841 45.100 0.010 0.000 0.788 624 G HN 0.288 nan 8.290 nan 0.000 0.560 625 P HA -0.028 nan 4.420 nan 0.000 0.215 625 P C 1.788 179.079 177.300 -0.015 0.000 1.153 625 P CA 1.381 64.483 63.100 0.003 0.000 0.853 625 P CB -0.031 31.676 31.700 0.011 0.000 0.788 626 K N -0.447 119.938 120.400 -0.024 0.000 2.032 626 K HA -0.148 4.209 4.320 0.062 0.000 0.209 626 K C 2.144 178.728 176.600 -0.026 0.000 1.048 626 K CA 1.735 58.003 56.287 -0.033 0.000 0.927 626 K CB -0.735 31.735 32.500 -0.049 0.000 0.712 626 K HN 0.046 nan 8.250 nan 0.000 0.441 627 A N 1.305 124.114 122.820 -0.019 0.000 1.858 627 A HA -0.164 4.193 4.320 0.062 0.000 0.216 627 A C 2.099 179.692 177.584 0.014 0.000 1.190 627 A CA 1.248 53.288 52.037 0.004 0.000 0.617 627 A CB -0.591 18.421 19.000 0.019 0.000 0.827 627 A HN 0.236 nan 8.150 nan 0.000 0.443 628 L N -0.351 120.875 121.223 0.005 0.000 2.093 628 L HA 0.008 4.385 4.340 0.062 0.000 0.208 628 L C 2.668 179.511 176.870 -0.046 0.000 1.085 628 L CA 2.044 56.878 54.840 -0.010 0.000 0.755 628 L CB -0.813 41.230 42.059 -0.027 0.000 0.904 628 L HN 0.354 nan 8.230 nan 0.000 0.435 629 A N -0.382 122.409 122.820 -0.048 0.000 1.877 629 A HA -0.260 4.097 4.320 0.062 0.000 0.216 629 A C 2.531 180.088 177.584 -0.045 0.000 1.186 629 A CA 1.811 53.815 52.037 -0.056 0.000 0.620 629 A CB -0.662 18.312 19.000 -0.044 0.000 0.822 629 A HN 0.482 nan 8.150 nan 0.000 0.443 630 R N -0.757 119.726 120.500 -0.029 0.000 2.091 630 R HA -0.202 4.175 4.340 0.062 0.000 0.238 630 R C 2.345 178.638 176.300 -0.012 0.000 1.136 630 R CA 1.902 57.986 56.100 -0.027 0.000 0.959 630 R CB -0.831 29.462 30.300 -0.011 0.000 0.856 630 R HN 0.626 nan 8.270 nan 0.000 0.437 631 C N 0.240 119.557 119.300 0.029 0.000 2.429 631 C HA -0.029 4.468 4.460 0.062 0.000 0.277 631 C C 2.383 177.386 174.990 0.022 0.000 1.262 631 C CA 0.465 59.540 59.018 0.095 0.000 1.733 631 C CB -0.993 26.800 27.740 0.089 0.000 2.010 631 C HN 0.542 nan 8.230 nan 0.000 0.483 632 L N 0.646 121.850 121.223 -0.031 0.000 2.191 632 L HA 0.005 4.382 4.340 0.062 0.000 0.212 632 L C 2.141 178.958 176.870 -0.088 0.000 1.103 632 L CA 1.720 56.524 54.840 -0.060 0.000 0.769 632 L CB -0.622 41.389 42.059 -0.080 0.000 0.908 632 L HN 0.387 nan 8.230 nan 0.000 0.438 633 I N -2.484 118.030 120.570 -0.094 0.000 2.494 633 I HA -0.122 4.086 4.170 0.062 0.000 0.250 633 I C 2.052 178.062 176.117 -0.179 0.000 1.112 633 I CA 0.312 61.547 61.300 -0.108 0.000 1.438 633 I CB 0.014 37.964 38.000 -0.085 0.000 1.111 633 I HN -0.086 nan 8.210 nan 0.000 0.431 634 V N -0.390 119.372 119.914 -0.254 0.000 2.649 634 V HA -0.145 4.012 4.120 0.062 0.000 0.248 634 V C 0.088 175.704 176.094 -0.797 0.000 1.054 634 V CA 1.198 63.191 62.300 -0.513 0.000 1.073 634 V CB -0.513 30.952 31.823 -0.596 0.000 0.699 634 V HN 0.328 nan 8.190 nan 0.000 0.463 635 Y N -0.933 119.118 120.300 -0.415 0.000 2.658 635 Y HA 0.404 4.992 4.550 0.064 0.000 0.362 635 Y C -2.112 173.206 175.900 -0.969 0.000 1.017 635 Y CA -2.385 55.127 58.100 -0.979 0.000 1.134 635 Y CB 0.558 38.385 38.460 -1.055 0.000 1.144 635 Y HN 0.168 nan 8.280 nan 0.000 0.655 636 P HA -0.138 nan 4.420 nan 0.000 0.225 636 P C 1.128 178.393 177.300 -0.059 0.000 1.148 636 P CA 1.290 64.293 63.100 -0.162 0.000 0.779 636 P CB -0.058 31.622 31.700 -0.033 0.000 0.780 637 W N -0.020 121.339 121.300 0.099 0.000 2.392 637 W HA -0.128 4.568 4.660 0.060 0.000 0.279 637 W C 1.517 178.078 176.519 0.068 0.000 1.225 637 W CA 1.510 58.889 57.345 0.056 0.000 1.233 637 W CB -2.609 26.878 29.460 0.045 0.000 1.122 637 W HN -0.078 nan 8.180 nan 0.000 0.561 638 T N -1.051 113.415 114.554 -0.147 0.000 3.025 638 T HA -0.200 4.187 4.350 0.062 0.000 0.270 638 T C 1.397 176.278 174.700 0.302 0.000 1.126 638 T CA 1.549 63.745 62.100 0.162 0.000 1.105 638 T CB -0.602 68.325 68.868 0.097 0.000 0.884 638 T HN 0.517 nan 8.240 nan 0.000 0.522 639 Q N 0.422 120.320 119.800 0.163 0.000 2.369 639 Q HA 0.072 4.450 4.340 0.062 0.000 0.206 639 Q C 2.351 178.398 176.000 0.079 0.000 0.963 639 Q CA 0.415 56.353 55.803 0.225 0.000 0.894 639 Q CB -0.306 28.506 28.738 0.123 0.000 0.965 639 Q HN 0.553 nan 8.270 nan 0.000 0.475 640 R N 0.550 120.957 120.500 -0.155 0.000 2.190 640 R HA -0.262 4.116 4.340 0.062 0.000 0.255 640 R C 1.083 177.093 176.300 -0.484 0.000 1.143 640 R CA 2.107 57.934 56.100 -0.455 0.000 0.965 640 R CB -0.239 29.513 30.300 -0.912 0.000 0.889 640 R HN 0.371 nan 8.270 nan 0.000 0.448 641 Y N -2.007 118.152 120.300 -0.235 0.000 2.511 641 Y HA 0.072 4.661 4.550 0.065 0.000 0.279 641 Y C 0.540 176.020 175.900 -0.699 0.000 1.157 641 Y CA 0.064 57.836 58.100 -0.547 0.000 1.300 641 Y CB 0.368 38.319 38.460 -0.848 0.000 1.052 641 Y HN -0.006 nan 8.280 nan 0.000 0.529 642 F N -1.092 118.867 119.950 0.014 0.000 2.855 642 F HA 0.420 4.984 4.527 0.061 0.000 0.317 642 F C 1.713 177.606 175.800 0.155 0.000 1.169 642 F CA -0.825 57.153 58.000 -0.036 0.000 1.299 642 F CB 0.018 38.862 39.000 -0.259 0.000 0.962 642 F HN -0.032 nan 8.300 nan 0.000 0.506 643 G N 0.304 109.232 108.800 0.214 0.000 2.432 643 G HA2 -0.135 3.862 3.960 0.062 0.000 0.219 643 G HA3 -0.135 3.862 3.960 0.062 0.000 0.219 643 G C 1.698 176.713 174.900 0.192 0.000 1.135 643 G CA 0.819 46.016 45.100 0.162 0.000 0.767 643 G HN 0.422 nan 8.290 nan 0.000 0.550 644 A N -0.595 122.379 122.820 0.258 0.000 2.259 644 A HA 0.395 4.753 4.320 0.062 0.000 0.208 644 A C 1.394 179.037 177.584 0.099 0.000 1.201 644 A CA 0.143 52.272 52.037 0.153 0.000 0.824 644 A CB -0.240 18.806 19.000 0.077 0.000 0.838 644 A HN 0.375 nan 8.150 nan 0.000 0.485 645 Y N -0.654 119.719 120.300 0.122 0.000 2.457 645 Y HA 0.387 4.974 4.550 0.062 0.000 0.263 645 Y C 1.701 177.643 175.900 0.070 0.000 1.164 645 Y CA -0.010 58.158 58.100 0.113 0.000 1.274 645 Y CB -0.062 38.495 38.460 0.162 0.000 1.097 645 Y HN 0.474 nan 8.280 nan 0.000 0.523 646 G N 0.095 108.995 108.800 0.168 0.000 2.484 646 G HA2 -0.277 3.721 3.960 0.062 0.000 0.225 646 G HA3 -0.277 3.721 3.960 0.062 0.000 0.225 646 G C -0.899 174.060 174.900 0.097 0.000 1.250 646 G CA -0.441 44.718 45.100 0.099 0.000 0.926 646 G HN 0.140 nan 8.290 nan 0.000 0.581 647 D N 1.180 121.620 120.400 0.067 0.000 2.451 647 D HA 0.335 5.012 4.640 0.062 0.000 0.254 647 D C 1.328 177.659 176.300 0.052 0.000 1.204 647 D CA 0.411 54.442 54.000 0.052 0.000 0.896 647 D CB -0.007 40.815 40.800 0.036 0.000 1.136 647 D HN 0.508 nan 8.370 nan 0.000 0.499 648 L N 2.727 123.980 121.223 0.050 0.000 3.229 648 L HA 0.073 4.450 4.340 0.062 0.000 0.286 648 L C 1.936 178.820 176.870 0.024 0.000 1.239 648 L CA -0.203 54.659 54.840 0.036 0.000 1.035 648 L CB 0.157 42.247 42.059 0.051 0.000 1.408 648 L HN 0.293 nan 8.230 nan 0.000 0.593 649 S N -0.961 114.753 115.700 0.023 0.000 2.423 649 S HA -0.037 4.471 4.470 0.062 0.000 0.231 649 S C 1.074 175.679 174.600 0.009 0.000 1.014 649 S CA 0.890 59.101 58.200 0.018 0.000 0.965 649 S CB -0.457 62.754 63.200 0.018 0.000 0.785 649 S HN 0.493 nan 8.310 nan 0.000 0.495 650 T N -2.792 111.765 114.554 0.004 0.000 2.916 650 T HA 0.601 4.988 4.350 0.062 0.000 0.292 650 T C -2.633 172.061 174.700 -0.010 0.000 1.064 650 T CA -1.959 60.139 62.100 -0.003 0.000 1.011 650 T CB 1.486 70.353 68.868 -0.002 0.000 1.152 650 T HN -0.205 nan 8.240 nan 0.000 0.510 651 P HA -0.095 nan 4.420 nan 0.000 0.215 651 P C 1.075 178.365 177.300 -0.018 0.000 1.157 651 P CA 1.111 64.197 63.100 -0.024 0.000 0.874 651 P CB -0.000 31.683 31.700 -0.029 0.000 0.790 652 D N -0.903 119.490 120.400 -0.013 0.000 2.117 652 D HA -0.124 4.553 4.640 0.062 0.000 0.197 652 D C 1.978 178.275 176.300 -0.005 0.000 0.987 652 D CA 1.607 55.601 54.000 -0.009 0.000 0.829 652 D CB -0.567 40.229 40.800 -0.007 0.000 0.961 652 D HN 0.076 nan 8.370 nan 0.000 0.460 653 A N 0.670 123.489 122.820 -0.002 0.000 1.898 653 A HA -0.111 4.247 4.320 0.062 0.000 0.216 653 A C 2.384 179.970 177.584 0.003 0.000 1.181 653 A CA 0.751 52.791 52.037 0.005 0.000 0.620 653 A CB -0.634 18.372 19.000 0.010 0.000 0.819 653 A HN 0.175 nan 8.150 nan 0.000 0.442 654 I N -0.605 119.961 120.570 -0.007 0.000 2.226 654 I HA -0.265 3.942 4.170 0.062 0.000 0.245 654 I C 2.337 178.442 176.117 -0.020 0.000 1.100 654 I CA 1.634 62.923 61.300 -0.019 0.000 1.374 654 I CB -0.192 37.788 38.000 -0.034 0.000 1.057 654 I HN 0.235 nan 8.210 nan 0.000 0.413 655 K N 0.445 120.835 120.400 -0.018 0.000 2.283 655 K HA -0.037 4.321 4.320 0.062 0.000 0.202 655 K C 1.809 178.405 176.600 -0.006 0.000 1.048 655 K CA 1.117 57.395 56.287 -0.016 0.000 0.948 655 K CB -0.196 32.294 32.500 -0.018 0.000 0.742 655 K HN 0.402 nan 8.250 nan 0.000 0.458 656 G N 0.319 109.119 108.800 -0.000 0.000 3.088 656 G HA2 -0.088 3.909 3.960 0.062 0.000 0.217 656 G HA3 -0.088 3.909 3.960 0.062 0.000 0.217 656 G C 0.072 174.982 174.900 0.015 0.000 1.159 656 G CA -0.364 44.740 45.100 0.007 0.000 0.760 656 G HN 0.109 nan 8.290 nan 0.000 0.550 657 N N 1.405 120.115 118.700 0.017 0.000 2.401 657 N HA 0.311 5.088 4.740 0.062 0.000 0.255 657 N C 1.329 176.867 175.510 0.047 0.000 1.110 657 N CA 0.255 53.326 53.050 0.034 0.000 0.949 657 N CB 1.515 40.025 38.487 0.039 0.000 1.110 657 N HN 0.018 nan 8.380 nan 0.000 0.490 658 A N 5.067 127.917 122.820 0.050 0.000 2.014 658 A HA -0.049 4.308 4.320 0.062 0.000 0.218 658 A C 2.014 179.649 177.584 0.086 0.000 1.163 658 A CA 0.917 52.987 52.037 0.056 0.000 0.652 658 A CB -0.021 19.004 19.000 0.042 0.000 0.808 658 A HN 0.657 nan 8.150 nan 0.000 0.449 659 K N -0.227 120.235 120.400 0.103 0.000 2.057 659 K HA -0.040 4.317 4.320 0.062 0.000 0.206 659 K C 1.747 178.537 176.600 0.318 0.000 1.050 659 K CA 0.990 57.375 56.287 0.164 0.000 0.935 659 K CB -0.296 32.259 32.500 0.091 0.000 0.715 659 K HN 0.393 nan 8.250 nan 0.000 0.439 660 I N 1.293 121.995 120.570 0.220 0.000 2.252 660 I HA -0.180 4.028 4.170 0.062 0.000 0.245 660 I C 2.538 178.697 176.117 0.071 0.000 1.102 660 I CA 0.999 62.332 61.300 0.056 0.000 1.385 660 I CB -1.460 36.481 38.000 -0.099 0.000 1.064 660 I HN 0.032 nan 8.210 nan 0.000 0.414 661 A N 1.088 123.950 122.820 0.070 0.000 1.892 661 A HA -0.191 4.166 4.320 0.062 0.000 0.218 661 A C 2.540 180.187 177.584 0.105 0.000 1.188 661 A CA 2.292 54.368 52.037 0.065 0.000 0.631 661 A CB -0.843 18.188 19.000 0.050 0.000 0.822 661 A HN 0.424 nan 8.150 nan 0.000 0.447 662 A N -1.640 121.265 122.820 0.143 0.000 2.015 662 A HA -0.112 4.245 4.320 0.062 0.000 0.219 662 A C 1.990 179.701 177.584 0.212 0.000 1.163 662 A CA 2.006 54.139 52.037 0.160 0.000 0.646 662 A CB -0.720 18.371 19.000 0.151 0.000 0.806 662 A HN 0.744 nan 8.150 nan 0.000 0.448 663 H N -0.432 118.737 119.070 0.164 0.000 2.363 663 H HA 0.061 4.654 4.556 0.062 0.000 0.301 663 H C 2.209 177.614 175.328 0.129 0.000 1.074 663 H CA 1.577 57.733 56.048 0.180 0.000 1.354 663 H CB -0.524 29.354 29.762 0.193 0.000 1.397 663 H HN 0.327 nan 8.280 nan 0.000 0.516 664 G N 0.030 108.856 108.800 0.044 0.000 2.476 664 G HA2 -0.277 3.720 3.960 0.062 0.000 0.218 664 G HA3 -0.277 3.720 3.960 0.062 0.000 0.218 664 G C 1.810 176.729 174.900 0.032 0.000 1.164 664 G CA 1.461 46.566 45.100 0.007 0.000 0.768 664 G HN 0.374 nan 8.290 nan 0.000 0.560 665 V N 0.636 120.596 119.914 0.077 0.000 2.295 665 V HA -0.178 3.979 4.120 0.062 0.000 0.246 665 V C 2.689 178.876 176.094 0.156 0.000 1.049 665 V CA 2.329 64.710 62.300 0.136 0.000 1.024 665 V CB -0.489 31.435 31.823 0.168 0.000 0.648 665 V HN 0.384 nan 8.190 nan 0.000 0.447 666 K N -0.283 120.176 120.400 0.097 0.000 2.032 666 K HA -0.175 4.182 4.320 0.062 0.000 0.209 666 K C 2.100 178.730 176.600 0.050 0.000 1.048 666 K CA 1.708 58.043 56.287 0.080 0.000 0.927 666 K CB -0.270 32.263 32.500 0.056 0.000 0.712 666 K HN 0.315 nan 8.250 nan 0.000 0.441 667 V N 1.638 121.505 119.914 -0.079 0.000 2.295 667 V HA -0.255 3.903 4.120 0.062 0.000 0.246 667 V C 2.294 178.464 176.094 0.127 0.000 1.049 667 V CA 1.492 63.789 62.300 -0.005 0.000 1.024 667 V CB -0.298 31.491 31.823 -0.058 0.000 0.648 667 V HN 0.390 nan 8.190 nan 0.000 0.447 668 L N -0.819 120.493 121.223 0.149 0.000 2.012 668 L HA -0.216 4.161 4.340 0.062 0.000 0.210 668 L C 2.667 179.765 176.870 0.379 0.000 1.073 668 L CA 1.748 56.741 54.840 0.255 0.000 0.748 668 L CB -0.675 41.512 42.059 0.214 0.000 0.891 668 L HN 0.439 nan 8.230 nan 0.000 0.431 669 H N -0.614 118.639 119.070 0.306 0.000 2.489 669 H HA -0.102 4.490 4.556 0.061 0.000 0.295 669 H C 2.026 177.442 175.328 0.146 0.000 1.082 669 H CA 1.106 57.234 56.048 0.133 0.000 1.295 669 H CB -0.309 29.391 29.762 -0.102 0.000 1.380 669 H HN 0.414 nan 8.280 nan 0.000 0.548 670 G N 0.392 109.345 108.800 0.254 0.000 2.470 670 G HA2 -0.164 3.833 3.960 0.062 0.000 0.220 670 G HA3 -0.164 3.833 3.960 0.062 0.000 0.220 670 G C 1.757 176.829 174.900 0.287 0.000 1.121 670 G CA 0.186 45.408 45.100 0.202 0.000 0.766 670 G HN 0.330 nan 8.290 nan 0.000 0.553 671 L N 0.222 121.647 121.223 0.335 0.000 2.478 671 L HA 0.056 4.433 4.340 0.062 0.000 0.223 671 L C 2.055 179.053 176.870 0.215 0.000 1.140 671 L CA 0.169 55.213 54.840 0.340 0.000 0.842 671 L CB -0.165 42.166 42.059 0.454 0.000 0.953 671 L HN 0.021 nan 8.230 nan 0.000 0.452 672 D N 0.941 121.461 120.400 0.200 0.000 2.104 672 D HA -0.204 4.473 4.640 0.062 0.000 0.194 672 D C 2.224 178.558 176.300 0.057 0.000 0.994 672 D CA 1.306 55.368 54.000 0.104 0.000 0.830 672 D CB -0.127 40.776 40.800 0.170 0.000 0.959 672 D HN 0.397 nan 8.370 nan 0.000 0.452 673 R N 0.984 121.526 120.500 0.070 0.000 2.127 673 R HA -0.008 4.370 4.340 0.062 0.000 0.238 673 R C 2.118 178.504 176.300 0.144 0.000 1.134 673 R CA 1.535 57.652 56.100 0.029 0.000 0.975 673 R CB -0.521 29.702 30.300 -0.128 0.000 0.865 673 R HN 0.107 nan 8.270 nan 0.000 0.447 674 A N 1.596 124.611 122.820 0.325 0.000 1.898 674 A HA -0.025 4.333 4.320 0.062 0.000 0.216 674 A C 2.457 180.165 177.584 0.208 0.000 1.181 674 A CA 1.397 53.628 52.037 0.324 0.000 0.620 674 A CB -0.487 18.620 19.000 0.177 0.000 0.819 674 A HN 0.160 nan 8.150 nan 0.000 0.442 675 V N 0.096 120.050 119.914 0.067 0.000 2.332 675 V HA -0.282 3.875 4.120 0.062 0.000 0.248 675 V C 2.476 178.505 176.094 -0.108 0.000 1.055 675 V CA 2.444 64.631 62.300 -0.189 0.000 1.038 675 V CB -0.622 30.908 31.823 -0.488 0.000 0.651 675 V HN 0.544 nan 8.190 nan 0.000 0.450 676 K N -0.041 120.334 120.400 -0.040 0.000 2.217 676 K HA -0.026 4.332 4.320 0.062 0.000 0.202 676 K C 0.492 177.090 176.600 -0.004 0.000 1.051 676 K CA 1.127 57.400 56.287 -0.023 0.000 0.952 676 K CB -0.037 32.460 32.500 -0.006 0.000 0.736 676 K HN 0.568 nan 8.250 nan 0.000 0.453 677 N N 0.252 118.969 118.700 0.030 0.000 2.660 677 N HA 0.135 4.913 4.740 0.062 0.000 0.316 677 N C 0.256 175.819 175.510 0.089 0.000 1.774 677 N CA -0.204 52.879 53.050 0.056 0.000 0.946 677 N CB 0.768 39.298 38.487 0.072 0.000 1.322 677 N HN -0.049 nan 8.380 nan 0.000 0.492 678 M N -0.405 119.218 119.600 0.038 0.000 2.358 678 M HA -0.075 4.442 4.480 0.062 0.000 0.264 678 M C 0.338 176.822 176.300 0.307 0.000 1.064 678 M CA 1.315 56.647 55.300 0.055 0.000 1.093 678 M CB -0.168 32.230 32.600 -0.336 0.000 1.401 678 M HN 0.304 nan 8.290 nan 0.000 0.440 679 D N 0.139 120.677 120.400 0.231 0.000 2.350 679 D HA 0.052 4.729 4.640 0.062 0.000 0.213 679 D C 0.206 176.614 176.300 0.180 0.000 1.031 679 D CA 0.483 54.638 54.000 0.258 0.000 0.861 679 D CB 0.012 40.926 40.800 0.189 0.000 0.926 679 D HN 0.475 nan 8.370 nan 0.000 0.520 680 N N -0.251 118.545 118.700 0.160 0.000 2.451 680 N HA 0.227 5.005 4.740 0.062 0.000 0.271 680 N C 1.103 176.701 175.510 0.146 0.000 1.410 680 N CA -0.043 53.081 53.050 0.125 0.000 0.884 680 N CB 1.079 39.621 38.487 0.092 0.000 1.332 680 N HN -0.057 nan 8.380 nan 0.000 0.498 681 I N 0.185 120.859 120.570 0.173 0.000 2.394 681 I HA -0.202 4.005 4.170 0.062 0.000 0.251 681 I C 1.661 177.892 176.117 0.191 0.000 1.136 681 I CA 0.811 62.225 61.300 0.190 0.000 1.425 681 I CB -0.030 38.022 38.000 0.086 0.000 1.079 681 I HN 0.265 nan 8.210 nan 0.000 0.425 682 N N 0.986 119.770 118.700 0.141 0.000 2.069 682 N HA -0.206 4.571 4.740 0.062 0.000 0.191 682 N C 1.818 177.403 175.510 0.125 0.000 1.031 682 N CA 1.474 54.602 53.050 0.130 0.000 0.852 682 N CB -0.280 38.284 38.487 0.128 0.000 1.018 682 N HN 0.354 nan 8.380 nan 0.000 0.423 683 E N 0.553 120.819 120.200 0.110 0.000 2.107 683 E HA 0.105 4.492 4.350 0.062 0.000 0.191 683 E C 1.872 178.514 176.600 0.070 0.000 0.982 683 E CA 0.915 57.361 56.400 0.076 0.000 0.809 683 E CB -0.384 29.352 29.700 0.061 0.000 0.756 683 E HN 0.356 nan 8.360 nan 0.000 0.459 684 A N -0.353 122.529 122.820 0.104 0.000 2.015 684 A HA -0.133 4.224 4.320 0.062 0.000 0.219 684 A C 1.158 178.688 177.584 -0.091 0.000 1.163 684 A CA 1.034 53.092 52.037 0.034 0.000 0.646 684 A CB -0.404 18.645 19.000 0.083 0.000 0.806 684 A HN 0.283 nan 8.150 nan 0.000 0.448 685 Y N 0.115 120.405 120.300 -0.016 0.000 2.458 685 Y HA 0.048 4.627 4.550 0.048 0.000 0.256 685 Y C 2.532 178.420 175.900 -0.019 0.000 1.159 685 Y CA 0.209 58.288 58.100 -0.035 0.000 1.261 685 Y CB 0.029 38.440 38.460 -0.083 0.000 1.119 685 Y HN 0.438 nan 8.280 nan 0.000 0.524 686 S N -0.219 115.528 115.700 0.078 0.000 2.356 686 S HA -0.269 4.238 4.470 0.062 0.000 0.223 686 S C 1.902 176.522 174.600 0.034 0.000 1.032 686 S CA 1.544 59.777 58.200 0.055 0.000 1.005 686 S CB -0.407 62.815 63.200 0.038 0.000 0.867 686 S HN 0.607 nan 8.310 nan 0.000 0.449 687 E N 0.602 120.805 120.200 0.005 0.000 2.110 687 E HA -0.120 4.268 4.350 0.062 0.000 0.193 687 E C 2.004 178.613 176.600 0.016 0.000 0.988 687 E CA 0.934 57.331 56.400 -0.004 0.000 0.804 687 E CB -0.197 29.487 29.700 -0.027 0.000 0.745 687 E HN 0.432 nan 8.360 nan 0.000 0.458 688 L N 0.535 121.771 121.223 0.021 0.000 2.141 688 L HA -0.095 4.282 4.340 0.062 0.000 0.209 688 L C 2.382 179.383 176.870 0.218 0.000 1.094 688 L CA 1.616 56.523 54.840 0.111 0.000 0.763 688 L CB -0.545 41.555 42.059 0.069 0.000 0.908 688 L HN 0.082 nan 8.230 nan 0.000 0.437 689 S N -1.611 114.177 115.700 0.147 0.000 2.368 689 S HA -0.136 4.371 4.470 0.062 0.000 0.224 689 S C 2.019 176.654 174.600 0.057 0.000 1.029 689 S CA 1.373 59.677 58.200 0.174 0.000 0.988 689 S CB -0.264 63.024 63.200 0.148 0.000 0.838 689 S HN 0.259 nan 8.310 nan 0.000 0.462 690 V N 2.182 122.107 119.914 0.019 0.000 2.282 690 V HA -0.172 3.986 4.120 0.062 0.000 0.249 690 V C 2.439 178.487 176.094 -0.076 0.000 1.057 690 V CA 1.994 64.270 62.300 -0.039 0.000 1.032 690 V CB -0.801 31.015 31.823 -0.012 0.000 0.645 690 V HN 0.508 nan 8.190 nan 0.000 0.447 691 L N -0.239 120.964 121.223 -0.032 0.000 1.989 691 L HA -0.220 4.158 4.340 0.062 0.000 0.211 691 L C 2.386 179.164 176.870 -0.154 0.000 1.071 691 L CA 2.275 57.059 54.840 -0.092 0.000 0.749 691 L CB -0.847 41.164 42.059 -0.081 0.000 0.890 691 L HN 0.389 nan 8.230 nan 0.000 0.431 692 H N -1.595 117.452 119.070 -0.038 0.000 2.387 692 H HA -0.123 4.470 4.556 0.063 0.000 0.299 692 H C 2.488 177.730 175.328 -0.143 0.000 1.090 692 H CA 1.672 57.738 56.048 0.031 0.000 1.332 692 H CB -0.189 29.789 29.762 0.360 0.000 1.386 692 H HN 0.463 nan 8.280 nan 0.000 0.516 693 S N -0.175 115.292 115.700 -0.389 0.000 2.336 693 S HA -0.148 4.359 4.470 0.062 0.000 0.214 693 S C 1.682 176.079 174.600 -0.339 0.000 1.032 693 S CA 1.702 59.456 58.200 -0.744 0.000 1.001 693 S CB -0.187 62.261 63.200 -1.254 0.000 0.953 693 S HN 0.357 nan 8.310 nan 0.000 0.430 694 D N 0.286 120.521 120.400 -0.274 0.000 2.194 694 D HA 0.103 4.780 4.640 0.062 0.000 0.204 694 D C 2.064 178.200 176.300 -0.273 0.000 0.964 694 D CA 0.917 54.817 54.000 -0.166 0.000 0.846 694 D CB -0.071 40.682 40.800 -0.078 0.000 0.962 694 D HN 0.387 nan 8.370 nan 0.000 0.490 695 K N -0.434 119.754 120.400 -0.353 0.000 2.190 695 K HA 0.219 4.576 4.320 0.062 0.000 0.202 695 K C 1.932 178.173 176.600 -0.597 0.000 1.045 695 K CA 0.173 56.239 56.287 -0.369 0.000 0.976 695 K CB 0.368 32.748 32.500 -0.200 0.000 0.849 695 K HN 0.008 nan 8.250 nan 0.000 0.468 696 L N -0.254 120.666 121.223 -0.505 0.000 2.416 696 L HA 0.075 4.452 4.340 0.062 0.000 0.216 696 L C -0.199 176.535 176.870 -0.226 0.000 1.098 696 L CA 0.121 54.754 54.840 -0.344 0.000 0.840 696 L CB -0.274 41.616 42.059 -0.282 0.000 0.981 696 L HN 0.347 nan 8.230 nan 0.000 0.462 697 H N -1.223 117.862 119.070 0.025 0.000 2.791 697 H HA -0.106 4.488 4.556 0.063 0.000 0.302 697 H C -0.108 175.328 175.328 0.181 0.000 1.198 697 H CA 0.132 56.240 56.048 0.099 0.000 1.145 697 H CB -2.263 27.556 29.762 0.096 0.000 1.385 697 H HN 0.089 nan 8.280 nan 0.000 0.409 698 V N 1.652 121.624 119.914 0.097 0.000 2.488 698 V HA 0.012 4.169 4.120 0.062 0.000 0.277 698 V C 1.125 177.205 176.094 -0.024 0.000 1.046 698 V CA -0.343 61.826 62.300 -0.218 0.000 0.986 698 V CB 1.625 33.212 31.823 -0.393 0.000 0.989 698 V HN 0.279 nan 8.190 nan 0.000 0.475 699 D N 8.620 129.028 120.400 0.014 0.000 2.434 699 D HA 0.050 4.728 4.640 0.062 0.000 0.252 699 D C -1.150 174.862 176.300 -0.481 0.000 1.185 699 D CA -1.594 52.341 54.000 -0.108 0.000 0.886 699 D CB 1.691 42.506 40.800 0.026 0.000 1.148 699 D HN 0.291 nan 8.370 nan 0.000 0.483 700 P HA -0.104 nan 4.420 nan 0.000 0.226 700 P C 0.828 177.784 177.300 -0.575 0.000 1.153 700 P CA 0.512 62.992 63.100 -1.033 0.000 0.777 700 P CB 0.411 31.586 31.700 -0.875 0.000 0.794 701 D N 0.340 120.541 120.400 -0.331 0.000 2.182 701 D HA -0.157 4.521 4.640 0.062 0.000 0.201 701 D C 1.666 177.888 176.300 -0.131 0.000 0.986 701 D CA 0.976 54.880 54.000 -0.161 0.000 0.847 701 D CB -0.389 40.356 40.800 -0.092 0.000 0.942 701 D HN -0.076 nan 8.370 nan 0.000 0.467 702 N N -0.473 118.109 118.700 -0.196 0.000 2.364 702 N HA -0.129 4.648 4.740 0.062 0.000 0.183 702 N C 1.511 176.984 175.510 -0.062 0.000 1.022 702 N CA 0.531 53.519 53.050 -0.103 0.000 0.883 702 N CB -0.328 38.123 38.487 -0.060 0.000 0.965 702 N HN 0.422 nan 8.380 nan 0.000 0.438 703 F N 1.186 121.098 119.950 -0.064 0.000 2.146 703 F HA -0.081 4.486 4.527 0.067 0.000 0.298 703 F C 2.693 178.444 175.800 -0.081 0.000 1.096 703 F CA 0.428 58.376 58.000 -0.087 0.000 1.275 703 F CB -0.099 38.821 39.000 -0.133 0.000 1.008 703 F HN 0.003 nan 8.300 nan 0.000 0.480 704 R N 1.223 121.787 120.500 0.107 0.000 2.083 704 R HA -0.191 4.186 4.340 0.062 0.000 0.237 704 R C 2.141 178.430 176.300 -0.018 0.000 1.137 704 R CA 1.767 57.883 56.100 0.027 0.000 0.951 704 R CB -0.544 29.758 30.300 0.003 0.000 0.851 704 R HN 0.292 nan 8.270 nan 0.000 0.434 705 I N 0.783 121.303 120.570 -0.083 0.000 2.315 705 I HA -0.279 3.928 4.170 0.062 0.000 0.248 705 I C 2.435 178.483 176.117 -0.115 0.000 1.117 705 I CA 0.869 62.024 61.300 -0.242 0.000 1.404 705 I CB -0.118 37.610 38.000 -0.453 0.000 1.071 705 I HN 0.327 nan 8.210 nan 0.000 0.419 706 L N 0.337 121.554 121.223 -0.011 0.000 2.056 706 L HA -0.108 4.269 4.340 0.062 0.000 0.207 706 L C 2.462 179.377 176.870 0.074 0.000 1.078 706 L CA 1.813 56.689 54.840 0.060 0.000 0.749 706 L CB -0.886 41.241 42.059 0.114 0.000 0.901 706 L HN 0.300 nan 8.230 nan 0.000 0.433 707 G N -0.494 108.343 108.800 0.061 0.000 2.469 707 G HA2 -0.311 3.687 3.960 0.062 0.000 0.220 707 G HA3 -0.311 3.687 3.960 0.062 0.000 0.220 707 G C 1.137 176.091 174.900 0.091 0.000 1.136 707 G CA 0.948 46.082 45.100 0.057 0.000 0.759 707 G HN 0.372 nan 8.290 nan 0.000 0.562 708 D N -0.197 120.247 120.400 0.074 0.000 2.117 708 D HA -0.058 4.619 4.640 0.062 0.000 0.198 708 D C 2.598 178.973 176.300 0.125 0.000 0.982 708 D CA 0.693 54.756 54.000 0.105 0.000 0.828 708 D CB -0.415 40.441 40.800 0.094 0.000 0.967 708 D HN 0.292 nan 8.370 nan 0.000 0.464 709 C N 0.488 119.864 119.300 0.127 0.000 2.429 709 C HA -0.090 4.408 4.460 0.062 0.000 0.277 709 C C 2.653 177.689 174.990 0.078 0.000 1.262 709 C CA 0.003 59.090 59.018 0.114 0.000 1.733 709 C CB -0.947 26.868 27.740 0.124 0.000 2.010 709 C HN 0.314 nan 8.230 nan 0.000 0.483 710 L N 1.200 122.485 121.223 0.104 0.000 2.042 710 L HA -0.134 4.243 4.340 0.062 0.000 0.210 710 L C 2.491 179.433 176.870 0.120 0.000 1.076 710 L CA 2.187 57.097 54.840 0.117 0.000 0.749 710 L CB -1.319 40.863 42.059 0.205 0.000 0.893 710 L HN 0.303 nan 8.230 nan 0.000 0.432 711 T N -1.164 113.516 114.554 0.210 0.000 2.684 711 T HA -0.182 4.205 4.350 0.062 0.000 0.267 711 T C 1.987 176.633 174.700 -0.090 0.000 1.036 711 T CA 1.741 63.953 62.100 0.187 0.000 1.148 711 T CB -0.450 68.588 68.868 0.283 0.000 0.863 711 T HN 0.205 nan 8.240 nan 0.000 0.436 712 V N 1.113 121.008 119.914 -0.032 0.000 2.343 712 V HA -0.148 4.010 4.120 0.062 0.000 0.247 712 V C 2.635 178.639 176.094 -0.151 0.000 1.051 712 V CA 1.315 63.565 62.300 -0.082 0.000 1.036 712 V CB -0.595 31.220 31.823 -0.014 0.000 0.654 712 V HN 0.315 nan 8.190 nan 0.000 0.451 713 V N -0.375 119.467 119.914 -0.121 0.000 2.358 713 V HA -0.234 3.924 4.120 0.062 0.000 0.246 713 V C 2.129 178.078 176.094 -0.241 0.000 1.047 713 V CA 2.147 64.360 62.300 -0.144 0.000 1.035 713 V CB -0.384 31.382 31.823 -0.096 0.000 0.658 713 V HN 0.442 nan 8.190 nan 0.000 0.452 714 I N 0.143 120.515 120.570 -0.330 0.000 2.315 714 I HA -0.184 4.024 4.170 0.062 0.000 0.248 714 I C 2.625 178.357 176.117 -0.643 0.000 1.117 714 I CA 1.194 62.209 61.300 -0.474 0.000 1.404 714 I CB -0.500 37.140 38.000 -0.600 0.000 1.071 714 I HN 0.290 nan 8.210 nan 0.000 0.419 715 A N 0.890 123.190 122.820 -0.867 0.000 1.883 715 A HA -0.205 4.152 4.320 0.062 0.000 0.217 715 A C 2.544 179.904 177.584 -0.374 0.000 1.186 715 A CA 1.957 53.446 52.037 -0.915 0.000 0.624 715 A CB -0.826 17.747 19.000 -0.711 0.000 0.822 715 A HN 0.425 nan 8.150 nan 0.000 0.444 716 A N -0.042 122.618 122.820 -0.268 0.000 1.933 716 A HA -0.208 4.149 4.320 0.062 0.000 0.218 716 A C 2.085 179.582 177.584 -0.144 0.000 1.175 716 A CA 1.770 53.712 52.037 -0.158 0.000 0.628 716 A CB -0.652 18.273 19.000 -0.124 0.000 0.814 716 A HN 0.681 nan 8.150 nan 0.000 0.444 717 N N -0.016 118.574 118.700 -0.183 0.000 2.207 717 N HA -0.028 4.749 4.740 0.062 0.000 0.182 717 N C 1.679 177.113 175.510 -0.127 0.000 1.020 717 N CA 1.135 54.094 53.050 -0.152 0.000 0.858 717 N CB -0.115 38.264 38.487 -0.181 0.000 0.991 717 N HN 0.484 nan 8.380 nan 0.000 0.427 718 L N 0.334 121.471 121.223 -0.143 0.000 2.240 718 L HA 0.106 4.483 4.340 0.062 0.000 0.211 718 L C 1.774 178.635 176.870 -0.016 0.000 1.106 718 L CA 0.560 55.357 54.840 -0.071 0.000 0.793 718 L CB -0.767 41.276 42.059 -0.027 0.000 0.927 718 L HN 0.314 nan 8.230 nan 0.000 0.446 719 G N 0.955 109.746 108.800 -0.015 0.000 2.591 719 G HA2 -0.409 3.589 3.960 0.062 0.000 0.298 719 G HA3 -0.409 3.589 3.960 0.062 0.000 0.298 719 G C 0.514 175.445 174.900 0.052 0.000 1.195 719 G CA 0.490 45.596 45.100 0.009 0.000 0.989 719 G HN 0.269 nan 8.290 nan 0.000 0.551 720 D N 1.115 121.533 120.400 0.030 0.000 2.221 720 D HA 0.081 4.758 4.640 0.062 0.000 0.204 720 D C 2.654 178.973 176.300 0.033 0.000 0.982 720 D CA 1.910 55.927 54.000 0.029 0.000 0.857 720 D CB -0.688 40.118 40.800 0.010 0.000 0.934 720 D HN 0.840 nan 8.370 nan 0.000 0.475 721 A N 0.024 122.864 122.820 0.033 0.000 2.172 721 A HA -0.107 4.250 4.320 0.062 0.000 0.216 721 A C 0.965 178.586 177.584 0.061 0.000 1.154 721 A CA 0.057 52.109 52.037 0.025 0.000 0.701 721 A CB -0.621 18.383 19.000 0.006 0.000 0.789 721 A HN 0.164 nan 8.150 nan 0.000 0.465 722 F N 2.927 122.840 119.950 -0.062 0.000 2.573 722 F HA 0.259 4.822 4.527 0.061 0.000 0.349 722 F C 1.147 176.928 175.800 -0.031 0.000 1.213 722 F CA -0.434 57.528 58.000 -0.063 0.000 1.300 722 F CB -0.577 38.379 39.000 -0.073 0.000 1.661 722 F HN 0.157 nan 8.300 nan 0.000 0.616 723 T N -1.022 113.392 114.554 -0.235 0.000 2.726 723 T HA 0.158 4.545 4.350 0.062 0.000 0.294 723 T C 1.500 176.014 174.700 -0.310 0.000 1.013 723 T CA -0.486 61.500 62.100 -0.190 0.000 0.996 723 T CB 0.989 69.784 68.868 -0.121 0.000 1.016 723 T HN 0.111 nan 8.240 nan 0.000 0.529 724 V N 0.876 120.684 119.914 -0.175 0.000 2.287 724 V HA -0.118 4.039 4.120 0.062 0.000 0.248 724 V C 2.915 178.909 176.094 -0.166 0.000 1.053 724 V CA 2.410 64.618 62.300 -0.153 0.000 1.027 724 V CB -1.104 30.677 31.823 -0.071 0.000 0.646 724 V HN 1.009 nan 8.190 nan 0.000 0.447 725 E N 0.346 120.473 120.200 -0.122 0.000 2.153 725 E HA -0.177 4.211 4.350 0.062 0.000 0.194 725 E C 2.138 178.675 176.600 -0.105 0.000 0.988 725 E CA 1.892 58.243 56.400 -0.081 0.000 0.811 725 E CB -0.555 29.117 29.700 -0.045 0.000 0.746 725 E HN 0.606 nan 8.360 nan 0.000 0.466 726 T N 0.387 114.818 114.554 -0.206 0.000 2.684 726 T HA -0.222 4.165 4.350 0.062 0.000 0.267 726 T C 1.759 176.298 174.700 -0.270 0.000 1.036 726 T CA 1.581 63.536 62.100 -0.243 0.000 1.148 726 T CB -0.294 68.353 68.868 -0.367 0.000 0.863 726 T HN 0.333 nan 8.240 nan 0.000 0.436 727 Q N -0.249 119.213 119.800 -0.564 0.000 2.084 727 Q HA -0.146 4.232 4.340 0.062 0.000 0.202 727 Q C 2.467 178.496 176.000 0.049 0.000 0.978 727 Q CA 1.581 57.216 55.803 -0.281 0.000 0.844 727 Q CB -0.385 28.174 28.738 -0.299 0.000 0.898 727 Q HN 0.524 nan 8.270 nan 0.000 0.426 728 C N -0.041 119.257 119.300 -0.003 0.000 2.432 728 C HA -0.102 4.395 4.460 0.062 0.000 0.277 728 C C 2.851 177.921 174.990 0.135 0.000 1.249 728 C CA 0.958 60.012 59.018 0.060 0.000 1.725 728 C CB -1.275 26.483 27.740 0.030 0.000 2.028 728 C HN 0.726 nan 8.230 nan 0.000 0.477 729 A N -0.699 122.211 122.820 0.150 0.000 1.898 729 A HA -0.129 4.228 4.320 0.062 0.000 0.216 729 A C 1.936 179.726 177.584 0.344 0.000 1.181 729 A CA 1.413 53.594 52.037 0.240 0.000 0.620 729 A CB -0.773 18.330 19.000 0.171 0.000 0.819 729 A HN 0.520 nan 8.150 nan 0.000 0.442 730 F N 0.537 120.589 119.950 0.170 0.000 2.146 730 F HA -0.139 4.428 4.527 0.067 0.000 0.298 730 F C 2.406 178.392 175.800 0.310 0.000 1.096 730 F CA 2.034 60.190 58.000 0.260 0.000 1.275 730 F CB -0.387 38.773 39.000 0.266 0.000 1.008 730 F HN 0.303 nan 8.300 nan 0.000 0.480 731 Q N 1.214 121.143 119.800 0.215 0.000 2.096 731 Q HA -0.250 4.127 4.340 0.062 0.000 0.204 731 Q C 2.292 178.335 176.000 0.072 0.000 0.982 731 Q CA 2.150 58.008 55.803 0.093 0.000 0.850 731 Q CB -0.548 28.264 28.738 0.124 0.000 0.901 731 Q HN 0.443 nan 8.270 nan 0.000 0.422 732 K N -1.090 119.402 120.400 0.154 0.000 2.063 732 K HA -0.176 4.181 4.320 0.062 0.000 0.208 732 K C 2.021 178.791 176.600 0.284 0.000 1.048 732 K CA 1.440 57.830 56.287 0.171 0.000 0.928 732 K CB -0.407 32.221 32.500 0.212 0.000 0.713 732 K HN 0.312 nan 8.250 nan 0.000 0.442 733 F N 1.724 121.812 119.950 0.229 0.000 2.102 733 F HA -0.163 4.400 4.527 0.060 0.000 0.298 733 F C 1.787 177.557 175.800 -0.051 0.000 1.105 733 F CA 1.333 59.433 58.000 0.168 0.000 1.239 733 F CB -0.280 38.733 39.000 0.022 0.000 0.991 733 F HN -0.047 nan 8.300 nan 0.000 0.474 734 L N -0.009 121.073 121.223 -0.235 0.000 2.046 734 L HA -0.207 4.170 4.340 0.062 0.000 0.208 734 L C 2.828 179.555 176.870 -0.238 0.000 1.077 734 L CA 1.192 55.819 54.840 -0.356 0.000 0.747 734 L CB -1.299 40.568 42.059 -0.319 0.000 0.896 734 L HN 0.271 nan 8.230 nan 0.000 0.432 735 A N -0.205 122.541 122.820 -0.123 0.000 1.908 735 A HA -0.167 4.191 4.320 0.062 0.000 0.218 735 A C 2.324 179.861 177.584 -0.079 0.000 1.181 735 A CA 1.994 53.985 52.037 -0.076 0.000 0.627 735 A CB -0.844 18.125 19.000 -0.052 0.000 0.818 735 A HN 0.213 nan 8.150 nan 0.000 0.445 736 V N -0.514 119.339 119.914 -0.102 0.000 2.307 736 V HA -0.217 3.941 4.120 0.062 0.000 0.245 736 V C 2.558 178.544 176.094 -0.180 0.000 1.045 736 V CA 1.917 64.168 62.300 -0.081 0.000 1.024 736 V CB -0.856 30.975 31.823 0.014 0.000 0.651 736 V HN 0.365 nan 8.190 nan 0.000 0.449 737 V N -0.286 119.372 119.914 -0.428 0.000 2.343 737 V HA -0.219 3.939 4.120 0.062 0.000 0.247 737 V C 2.427 178.232 176.094 -0.482 0.000 1.051 737 V CA 1.907 63.816 62.300 -0.651 0.000 1.036 737 V CB -0.408 30.882 31.823 -0.887 0.000 0.654 737 V HN 0.405 nan 8.190 nan 0.000 0.451 738 V N -0.821 118.913 119.914 -0.300 0.000 2.358 738 V HA -0.245 3.912 4.120 0.062 0.000 0.246 738 V C 2.085 178.131 176.094 -0.080 0.000 1.047 738 V CA 2.277 64.466 62.300 -0.184 0.000 1.035 738 V CB -0.667 31.126 31.823 -0.050 0.000 0.658 738 V HN 0.559 nan 8.190 nan 0.000 0.452 739 F N 1.379 121.239 119.950 -0.149 0.000 2.046 739 F HA -0.208 4.340 4.527 0.034 0.000 0.297 739 F C 2.399 178.150 175.800 -0.082 0.000 1.123 739 F CA 1.844 59.789 58.000 -0.091 0.000 1.199 739 F CB -0.561 38.387 39.000 -0.086 0.000 0.972 739 F HN 0.093 nan 8.300 nan 0.000 0.474 740 A N 0.686 123.476 122.820 -0.050 0.000 1.915 740 A HA -0.276 4.082 4.320 0.062 0.000 0.220 740 A C 2.214 179.709 177.584 -0.149 0.000 1.198 740 A CA 2.349 54.319 52.037 -0.111 0.000 0.647 740 A CB -1.456 17.466 19.000 -0.130 0.000 0.825 740 A HN 0.541 nan 8.150 nan 0.000 0.456 741 L N -1.035 120.042 121.223 -0.244 0.000 2.275 741 L HA -0.054 4.323 4.340 0.062 0.000 0.215 741 L C 2.510 179.407 176.870 0.044 0.000 1.119 741 L CA 0.722 55.421 54.840 -0.236 0.000 0.790 741 L CB -0.306 41.254 42.059 -0.830 0.000 0.919 741 L HN 0.515 nan 8.230 nan 0.000 0.443 742 G N -1.259 107.518 108.800 -0.037 0.000 2.880 742 G HA2 -0.084 3.914 3.960 0.062 0.000 0.209 742 G HA3 -0.084 3.914 3.960 0.062 0.000 0.209 742 G C 1.641 176.531 174.900 -0.016 0.000 1.157 742 G CA -0.255 44.825 45.100 -0.033 0.000 0.779 742 G HN 0.176 nan 8.290 nan 0.000 0.539 743 R N 0.116 120.532 120.500 -0.141 0.000 2.127 743 R HA -0.019 4.358 4.340 0.062 0.000 0.238 743 R C 1.295 177.620 176.300 0.041 0.000 1.134 743 R CA 0.872 56.877 56.100 -0.158 0.000 0.975 743 R CB 0.082 30.280 30.300 -0.170 0.000 0.865 743 R HN 0.041 nan 8.270 nan 0.000 0.447 744 K N -0.224 120.262 120.400 0.144 0.000 2.397 744 K HA 0.102 4.460 4.320 0.062 0.000 0.202 744 K C -0.658 176.056 176.600 0.190 0.000 1.022 744 K CA -0.064 56.301 56.287 0.131 0.000 1.141 744 K CB 0.201 32.745 32.500 0.073 0.000 0.857 744 K HN 0.062 nan 8.250 nan 0.000 0.514 745 Y N 1.747 122.098 120.300 0.086 0.000 2.377 745 Y HA 0.072 4.656 4.550 0.057 0.000 0.330 745 Y C 1.085 177.051 175.900 0.111 0.000 1.108 745 Y CA -0.098 58.046 58.100 0.073 0.000 1.308 745 Y CB 0.349 38.827 38.460 0.031 0.000 1.216 745 Y HN 0.262 nan 8.280 nan 0.000 0.518 746 H N 0.000 119.135 119.070 0.109 0.000 2.539 746 H HA 0.000 4.593 4.556 0.062 0.000 0.296 746 H CA 0.000 56.091 56.048 0.072 0.000 1.023 746 H CB 0.000 29.784 29.762 0.036 0.000 1.292 746 H HN 0.000 nan 8.280 nan 0.000 0.496