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 2ox9_1_B DATA FIRST_RESID 607 DATA SEQUENCE cPPHWKNFTD KcYYFSLEKE IFEDAKLFcE DKSSHLVFIN SREEQQWIKK DATA SEQUENCE HTVGRESHWI GLTDSEQESE WKWLDGSPVD YKNWKAGQPD NWXXXXXPGE DATA SEQUENCE DcAGLIYAGQ WNDFQcDEIN NFIcEKEREA VP 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 607 c HA 0.000 nan 4.570 nan 0.000 0.325 607 c C 0.000 174.080 174.090 -0.017 0.000 1.270 607 c CA 0.000 56.329 56.329 0.000 0.000 1.963 607 c CB 0.000 42.583 42.510 0.122 0.000 2.134 608 P HA 0.127 nan 4.420 nan 0.000 0.267 608 P C -2.390 174.955 177.300 0.074 0.000 1.195 608 P CA -0.171 62.818 63.100 -0.184 0.000 0.773 608 P CB -0.039 31.322 31.700 -0.565 0.000 0.837 609 P HA -0.114 nan 4.420 nan 0.000 0.265 609 P C -0.107 177.331 177.300 0.230 0.000 1.193 609 P CA 0.686 63.805 63.100 0.032 0.000 0.765 609 P CB 0.141 31.715 31.700 -0.211 0.000 0.823 610 H N -2.075 117.195 119.070 0.333 0.000 3.863 610 H HA -0.158 4.398 4.556 -0.000 0.000 0.160 610 H C -0.488 175.090 175.328 0.417 0.000 0.870 610 H CA 0.239 56.493 56.048 0.345 0.000 1.247 610 H CB -1.682 28.294 29.762 0.356 0.000 0.921 610 H HN 0.404 nan 8.280 nan 0.000 0.421 611 W N 2.548 124.061 121.300 0.356 0.000 2.449 611 W HA 0.485 5.145 4.660 -0.000 0.000 0.331 611 W C 0.168 176.876 176.519 0.315 0.000 1.119 611 W CA -0.476 57.077 57.345 0.347 0.000 1.240 611 W CB 0.717 30.314 29.460 0.228 0.000 1.251 611 W HN -0.185 nan 8.180 nan 0.000 0.576 612 K N 3.258 124.009 120.400 0.587 0.000 2.123 612 K HA 0.289 4.609 4.320 -0.000 0.000 0.259 612 K C -0.124 176.825 176.600 0.580 0.000 0.960 612 K CA -0.814 55.800 56.287 0.545 0.000 0.872 612 K CB 1.077 33.883 32.500 0.509 0.000 1.079 612 K HN 0.552 nan 8.250 nan 0.000 0.440 613 N N 1.354 120.300 118.700 0.410 0.000 2.405 613 N HA 0.402 5.142 4.740 -0.000 0.000 0.299 613 N C -1.169 174.343 175.510 0.004 0.000 1.075 613 N CA -0.458 52.728 53.050 0.227 0.000 0.884 613 N CB 1.355 39.924 38.487 0.137 0.000 1.194 613 N HN 0.366 nan 8.380 nan 0.000 0.491 614 F N 1.934 121.663 119.950 -0.368 0.000 2.617 614 F HA 0.305 4.832 4.527 -0.000 0.000 0.325 614 F C 0.725 176.342 175.800 -0.306 0.000 1.179 614 F CA 0.495 58.057 58.000 -0.730 0.000 0.965 614 F CB 0.595 38.564 39.000 -1.718 0.000 1.232 614 F HN 1.023 nan 8.300 nan 0.000 0.461 615 T N 1.827 115.877 114.554 -0.839 0.000 14.105 615 T HA -0.307 4.043 4.350 -0.000 0.000 0.419 615 T C 0.462 174.980 174.700 -0.304 0.000 1.441 615 T CA 1.296 63.025 62.100 -0.618 0.000 2.334 615 T CB -1.430 66.970 68.868 -0.780 0.000 2.761 615 T HN 0.898 nan 8.240 nan 0.000 0.290 616 D N 2.405 122.667 120.400 -0.229 0.000 2.491 616 D HA 0.276 4.916 4.640 -0.000 0.000 0.228 616 D C 0.157 176.389 176.300 -0.114 0.000 1.183 616 D CA -0.447 53.469 54.000 -0.140 0.000 0.827 616 D CB 0.114 40.844 40.800 -0.115 0.000 0.989 616 D HN 0.533 nan 8.370 nan 0.000 0.494 617 K N -0.182 120.159 120.400 -0.097 0.000 2.400 617 K HA 0.498 4.818 4.320 -0.000 0.000 0.246 617 K C -0.877 175.688 176.600 -0.058 0.000 0.995 617 K CA -0.570 55.646 56.287 -0.119 0.000 0.840 617 K CB 2.177 34.591 32.500 -0.142 0.000 1.293 617 K HN 0.041 nan 8.250 nan 0.000 0.445 618 c N 1.390 119.894 118.600 -0.160 0.000 2.455 618 c HA 0.642 5.212 4.570 -0.000 0.000 0.320 618 c C -1.024 173.131 174.090 0.109 0.000 1.226 618 c CA -0.844 55.558 56.329 0.121 0.000 1.569 618 c CB -0.169 42.396 42.510 0.093 0.000 2.200 618 c HN 0.648 nan 8.230 nan 0.000 0.491 619 Y N 0.656 121.238 120.300 0.470 0.000 2.462 619 Y HA 0.520 5.070 4.550 -0.000 0.000 0.346 619 Y C -0.475 175.400 175.900 -0.042 0.000 0.976 619 Y CA -0.827 57.403 58.100 0.217 0.000 1.044 619 Y CB 1.124 39.678 38.460 0.156 0.000 1.230 619 Y HN 0.674 nan 8.280 nan 0.000 0.455 620 Y N 3.268 123.198 120.300 -0.618 0.000 2.328 620 Y HA 0.557 5.107 4.550 -0.000 0.000 0.333 620 Y C -1.776 173.736 175.900 -0.647 0.000 0.958 620 Y CA -2.016 55.538 58.100 -0.911 0.000 1.167 620 Y CB 0.459 37.890 38.460 -1.715 0.000 1.151 620 Y HN 0.506 nan 8.280 nan 0.000 0.470 621 F N 5.154 124.648 119.950 -0.759 0.000 2.334 621 F HA 0.262 4.789 4.527 -0.000 0.000 0.365 621 F C 0.799 175.971 175.800 -1.048 0.000 1.124 621 F CA -0.653 56.964 58.000 -0.638 0.000 1.166 621 F CB 0.475 39.229 39.000 -0.410 0.000 1.355 621 F HN 0.538 nan 8.300 nan 0.000 0.532 622 S N 3.128 118.120 115.700 -1.180 0.000 2.559 622 S HA 0.078 4.548 4.470 -0.000 0.000 0.282 622 S C 0.896 175.084 174.600 -0.687 0.000 1.336 622 S CA -0.400 57.038 58.200 -1.270 0.000 1.037 622 S CB 0.732 62.875 63.200 -1.762 0.000 0.853 622 S HN 0.689 nan 8.310 nan 0.000 0.523 623 L N 0.213 121.165 121.223 -0.453 0.000 2.408 623 L HA 0.246 4.586 4.340 -0.000 0.000 0.215 623 L C 0.753 177.479 176.870 -0.239 0.000 1.081 623 L CA 0.171 54.858 54.840 -0.257 0.000 0.840 623 L CB -0.321 41.666 42.059 -0.121 0.000 1.002 623 L HN 0.618 nan 8.230 nan 0.000 0.468 624 E N 0.940 120.971 120.200 -0.282 0.000 2.390 624 E HA 0.199 4.549 4.350 -0.000 0.000 0.261 624 E C -0.512 175.971 176.600 -0.195 0.000 1.076 624 E CA 0.329 56.619 56.400 -0.184 0.000 0.905 624 E CB 0.621 30.241 29.700 -0.134 0.000 0.984 624 E HN -0.010 nan 8.360 nan 0.000 0.427 625 K N 2.137 122.511 120.400 -0.043 0.000 2.345 625 K HA 0.415 4.734 4.320 -0.000 0.000 0.255 625 K C -0.637 176.038 176.600 0.125 0.000 0.934 625 K CA -0.732 55.556 56.287 0.002 0.000 0.801 625 K CB 1.523 33.995 32.500 -0.046 0.000 1.137 625 K HN 0.381 nan 8.250 nan 0.000 0.424 626 E N 1.850 122.194 120.200 0.241 0.000 2.454 626 E HA 0.305 4.655 4.350 -0.000 0.000 0.279 626 E C -0.352 176.479 176.600 0.384 0.000 1.029 626 E CA -0.792 55.755 56.400 0.244 0.000 0.831 626 E CB 1.500 31.311 29.700 0.185 0.000 1.405 626 E HN 0.560 nan 8.360 nan 0.000 0.463 627 I N -1.599 119.128 120.570 0.261 0.000 2.886 627 I HA 0.221 4.391 4.170 -0.000 0.000 0.299 627 I C 1.452 177.588 176.117 0.031 0.000 1.044 627 I CA -0.618 60.856 61.300 0.290 0.000 1.310 627 I CB 0.421 38.521 38.000 0.166 0.000 1.441 627 I HN 0.496 nan 8.210 nan 0.000 0.578 628 F N 1.843 121.486 119.950 -0.511 0.000 2.063 628 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 628 F C 2.439 177.958 175.800 -0.470 0.000 1.109 628 F CA 2.565 59.955 58.000 -1.017 0.000 1.212 628 F CB -0.208 38.139 39.000 -1.089 0.000 0.973 628 F HN 0.833 nan 8.300 nan 0.000 0.480 629 E N 0.632 120.763 120.200 -0.116 0.000 2.055 629 E HA -0.286 4.064 4.350 -0.000 0.000 0.209 629 E C 1.857 178.352 176.600 -0.175 0.000 1.036 629 E CA 2.411 58.754 56.400 -0.095 0.000 0.849 629 E CB -0.603 29.090 29.700 -0.012 0.000 0.767 629 E HN 0.450 nan 8.360 nan 0.000 0.461 630 D N -0.185 120.139 120.400 -0.126 0.000 2.144 630 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 630 D C 1.835 178.005 176.300 -0.216 0.000 0.984 630 D CA 1.589 55.531 54.000 -0.097 0.000 0.834 630 D CB -0.647 40.149 40.800 -0.007 0.000 0.955 630 D HN 0.373 nan 8.370 nan 0.000 0.465 631 A N 1.046 123.616 122.820 -0.416 0.000 1.902 631 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 631 A C 2.073 179.208 177.584 -0.748 0.000 1.181 631 A CA 1.863 53.370 52.037 -0.883 0.000 0.623 631 A CB -0.528 17.972 19.000 -0.835 0.000 0.818 631 A HN 0.201 nan 8.150 nan 0.000 0.443 632 K N -0.188 119.826 120.400 -0.642 0.000 2.009 632 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 632 K C 1.870 178.341 176.600 -0.216 0.000 1.049 632 K CA 1.701 57.717 56.287 -0.452 0.000 0.929 632 K CB -0.369 31.871 32.500 -0.433 0.000 0.714 632 K HN 0.463 nan 8.250 nan 0.000 0.440 633 L N 0.282 121.409 121.223 -0.161 0.000 2.131 633 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 633 L C 2.410 179.251 176.870 -0.048 0.000 1.092 633 L CA 0.929 55.723 54.840 -0.077 0.000 0.759 633 L CB -0.456 41.572 42.059 -0.052 0.000 0.903 633 L HN 0.229 nan 8.230 nan 0.000 0.435 634 F N 0.422 120.244 119.950 -0.213 0.000 2.069 634 F HA -0.314 4.213 4.527 -0.000 0.000 0.298 634 F C 2.607 178.356 175.800 -0.086 0.000 1.113 634 F CA 1.902 59.815 58.000 -0.145 0.000 1.214 634 F CB -0.380 38.488 39.000 -0.220 0.000 0.978 634 F HN 0.047 nan 8.300 nan 0.000 0.474 635 c N 0.952 119.651 118.600 0.164 0.000 2.413 635 c HA -0.184 4.386 4.570 -0.000 0.000 0.276 635 c C 2.616 176.713 174.090 0.013 0.000 1.248 635 c CA 1.402 57.820 56.329 0.147 0.000 1.742 635 c CB -1.315 41.249 42.510 0.090 0.000 2.017 635 c HN 0.551 nan 8.230 nan 0.000 0.481 636 E N 0.559 120.743 120.200 -0.027 0.000 2.118 636 E HA -0.248 4.101 4.350 -0.000 0.000 0.195 636 E C 1.855 178.409 176.600 -0.077 0.000 0.992 636 E CA 1.289 57.668 56.400 -0.035 0.000 0.804 636 E CB -0.425 29.257 29.700 -0.029 0.000 0.741 636 E HN 0.693 nan 8.360 nan 0.000 0.458 637 D N 1.001 121.321 120.400 -0.134 0.000 2.218 637 D HA -0.162 4.478 4.640 -0.000 0.000 0.204 637 D C 1.086 177.275 176.300 -0.184 0.000 0.976 637 D CA 0.856 54.749 54.000 -0.178 0.000 0.853 637 D CB 0.239 40.877 40.800 -0.271 0.000 0.939 637 D HN -0.027 nan 8.370 nan 0.000 0.481 638 K N 0.366 120.665 120.400 -0.169 0.000 2.446 638 K HA 0.120 4.439 4.320 -0.000 0.000 0.203 638 K C 0.326 176.859 176.600 -0.112 0.000 1.027 638 K CA -0.127 56.090 56.287 -0.116 0.000 1.166 638 K CB 0.506 33.033 32.500 0.045 0.000 0.869 638 K HN -0.085 nan 8.250 nan 0.000 0.504 639 S N 0.611 116.251 115.700 -0.099 0.000 3.698 639 S HA -0.148 4.321 4.470 -0.000 0.000 0.338 639 S C 0.209 174.751 174.600 -0.096 0.000 1.089 639 S CA 0.941 59.081 58.200 -0.099 0.000 0.991 639 S CB -1.518 61.600 63.200 -0.137 0.000 0.909 639 S HN 0.689 nan 8.310 nan 0.000 0.485 640 S N -0.095 115.574 115.700 -0.051 0.000 2.903 640 S HA 0.913 5.383 4.470 -0.000 0.000 0.314 640 S C -0.843 173.711 174.600 -0.077 0.000 1.177 640 S CA -0.525 57.613 58.200 -0.103 0.000 0.859 640 S CB 1.636 64.856 63.200 0.033 0.000 1.265 640 S HN 0.860 nan 8.310 nan 0.000 0.584 641 H N -1.561 117.450 119.070 -0.099 0.000 3.012 641 H HA 0.636 5.192 4.556 -0.000 0.000 0.367 641 H C -1.042 174.178 175.328 -0.180 0.000 1.211 641 H CA -1.122 54.827 56.048 -0.165 0.000 1.139 641 H CB 0.084 29.657 29.762 -0.315 0.000 1.838 641 H HN 0.646 nan 8.280 nan 0.000 0.550 642 L N 2.074 123.339 121.223 0.071 0.000 2.593 642 L HA -0.021 4.319 4.340 -0.000 0.000 0.287 642 L C 0.640 177.612 176.870 0.171 0.000 1.243 642 L CA -0.170 54.740 54.840 0.117 0.000 0.890 642 L CB 0.342 42.474 42.059 0.122 0.000 1.134 642 L HN 0.581 nan 8.230 nan 0.000 0.502 643 V N 5.727 125.725 119.914 0.141 0.000 2.843 643 V HA -0.135 3.985 4.120 -0.000 0.000 0.305 643 V C -0.026 176.281 176.094 0.355 0.000 1.120 643 V CA 0.765 63.153 62.300 0.146 0.000 1.254 643 V CB -0.051 31.892 31.823 0.200 0.000 0.901 643 V HN 0.390 nan 8.190 nan 0.000 0.503 644 F N 6.836 126.826 119.950 0.066 0.000 2.402 644 F HA 0.501 5.028 4.527 -0.000 0.000 0.355 644 F C 0.357 175.826 175.800 -0.552 0.000 1.123 644 F CA -0.925 56.738 58.000 -0.561 0.000 1.021 644 F CB 1.344 39.981 39.000 -0.606 0.000 1.160 644 F HN 0.291 nan 8.300 nan 0.000 0.451 645 I N 4.070 124.316 120.570 -0.539 0.000 2.282 645 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 645 I C -0.278 175.906 176.117 0.111 0.000 1.090 645 I CA -0.199 61.121 61.300 0.032 0.000 1.231 645 I CB 0.404 38.672 38.000 0.447 0.000 1.434 645 I HN 0.597 nan 8.210 nan 0.000 0.487 646 N N 3.305 122.011 118.700 0.009 0.000 2.235 646 N HA 0.053 4.793 4.740 -0.000 0.000 0.209 646 N C -0.227 175.322 175.510 0.065 0.000 1.122 646 N CA -0.261 52.845 53.050 0.093 0.000 0.845 646 N CB 0.530 39.012 38.487 -0.008 0.000 1.004 646 N HN 0.578 nan 8.380 nan 0.000 0.499 647 S N -1.006 114.585 115.700 -0.181 0.000 2.552 647 S HA 0.270 4.740 4.470 -0.000 0.000 0.272 647 S C 0.539 174.645 174.600 -0.824 0.000 1.150 647 S CA -1.139 56.823 58.200 -0.396 0.000 0.849 647 S CB 1.690 64.829 63.200 -0.102 0.000 1.113 647 S HN 0.216 nan 8.310 nan 0.000 0.458 648 R N 0.834 120.878 120.500 -0.760 0.000 2.120 648 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 648 R C 0.949 177.129 176.300 -0.199 0.000 1.123 648 R CA 2.002 57.799 56.100 -0.506 0.000 0.975 648 R CB -0.630 29.601 30.300 -0.115 0.000 0.866 648 R HN 0.656 nan 8.270 nan 0.000 0.446 649 E N 1.303 121.446 120.200 -0.096 0.000 2.031 649 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 649 E C 1.861 178.445 176.600 -0.025 0.000 0.994 649 E CA 1.728 58.146 56.400 0.030 0.000 0.800 649 E CB -0.235 29.564 29.700 0.164 0.000 0.752 649 E HN 0.563 nan 8.360 nan 0.000 0.447 650 E N 0.292 120.492 120.200 -0.001 0.000 2.058 650 E HA -0.320 4.030 4.350 -0.000 0.000 0.194 650 E C 2.129 178.678 176.600 -0.085 0.000 0.997 650 E CA 1.424 57.787 56.400 -0.063 0.000 0.801 650 E CB 0.016 29.786 29.700 0.117 0.000 0.746 650 E HN 0.127 nan 8.360 nan 0.000 0.450 651 Q N 0.492 120.271 119.800 -0.035 0.000 2.096 651 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 651 Q C 2.100 178.113 176.000 0.020 0.000 0.982 651 Q CA 1.822 57.671 55.803 0.077 0.000 0.850 651 Q CB -0.140 28.693 28.738 0.158 0.000 0.901 651 Q HN 0.281 nan 8.270 nan 0.000 0.422 652 Q N -1.169 118.614 119.800 -0.028 0.000 2.084 652 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 652 Q C 1.770 177.731 176.000 -0.064 0.000 0.978 652 Q CA 1.645 57.426 55.803 -0.037 0.000 0.844 652 Q CB -0.444 28.283 28.738 -0.018 0.000 0.898 652 Q HN 0.611 nan 8.270 nan 0.000 0.426 653 W N 1.156 122.251 121.300 -0.342 0.000 2.381 653 W HA -0.108 4.552 4.660 -0.000 0.000 0.301 653 W C 1.777 178.175 176.519 -0.202 0.000 1.205 653 W CA 1.002 58.112 57.345 -0.392 0.000 1.285 653 W CB -0.350 28.515 29.460 -0.991 0.000 1.133 653 W HN -0.002 nan 8.180 nan 0.000 0.521 654 I N 1.057 121.543 120.570 -0.139 0.000 2.264 654 I HA -0.367 3.802 4.170 -0.000 0.000 0.248 654 I C 2.537 178.532 176.117 -0.205 0.000 1.111 654 I CA 1.926 63.133 61.300 -0.155 0.000 1.382 654 I CB -0.692 37.331 38.000 0.039 0.000 1.060 654 I HN 0.007 nan 8.210 nan 0.000 0.418 655 K N 1.614 121.915 120.400 -0.165 0.000 2.063 655 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 655 K C 2.006 178.424 176.600 -0.305 0.000 1.048 655 K CA 1.541 57.720 56.287 -0.181 0.000 0.928 655 K CB 0.010 32.432 32.500 -0.130 0.000 0.713 655 K HN 0.225 nan 8.250 nan 0.000 0.442 656 K N -0.727 119.428 120.400 -0.408 0.000 2.280 656 K HA -0.154 4.166 4.320 -0.000 0.000 0.202 656 K C 1.303 177.398 176.600 -0.841 0.000 1.047 656 K CA 1.417 57.362 56.287 -0.571 0.000 0.942 656 K CB -0.112 31.996 32.500 -0.654 0.000 0.739 656 K HN 0.405 nan 8.250 nan 0.000 0.457 657 H N -1.305 117.297 119.070 -0.779 0.000 2.586 657 H HA 0.049 4.605 4.556 -0.000 0.000 0.273 657 H C 1.276 176.080 175.328 -0.873 0.000 0.997 657 H CA 0.963 56.399 56.048 -1.020 0.000 1.177 657 H CB 0.751 29.404 29.762 -1.849 0.000 1.471 657 H HN 0.190 nan 8.280 nan 0.000 0.538 658 T N -2.838 111.423 114.554 -0.489 0.000 3.040 658 T HA 0.137 4.487 4.350 -0.000 0.000 0.266 658 T C 0.596 175.173 174.700 -0.205 0.000 1.005 658 T CA -0.251 61.636 62.100 -0.354 0.000 0.906 658 T CB -0.379 68.316 68.868 -0.289 0.000 1.082 658 T HN 0.053 nan 8.240 nan 0.000 0.531 659 V N 2.611 122.387 119.914 -0.231 0.000 2.584 659 V HA 0.391 4.511 4.120 -0.000 0.000 0.303 659 V C 1.568 177.601 176.094 -0.100 0.000 1.035 659 V CA 1.710 63.919 62.300 -0.152 0.000 1.172 659 V CB -0.409 31.307 31.823 -0.179 0.000 0.896 659 V HN 0.981 nan 8.190 nan 0.000 0.486 660 G N 5.269 114.052 108.800 -0.028 0.000 2.196 660 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.268 660 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.268 660 G C 0.361 175.253 174.900 -0.013 0.000 0.975 660 G CA 0.863 45.957 45.100 -0.010 0.000 0.648 660 G HN 0.846 nan 8.290 nan 0.000 0.538 661 R N 0.380 120.876 120.500 -0.007 0.000 2.606 661 R HA 0.635 4.975 4.340 -0.000 0.000 0.249 661 R C 0.632 176.956 176.300 0.039 0.000 1.127 661 R CA -0.707 55.404 56.100 0.018 0.000 1.133 661 R CB 0.693 31.035 30.300 0.070 0.000 1.243 661 R HN 0.425 nan 8.270 nan 0.000 0.558 662 E N 0.279 120.473 120.200 -0.011 0.000 2.392 662 E HA 0.092 4.441 4.350 -0.000 0.000 0.256 662 E C -0.357 176.203 176.600 -0.066 0.000 1.145 662 E CA -0.187 56.172 56.400 -0.067 0.000 0.929 662 E CB 0.670 30.280 29.700 -0.151 0.000 0.998 662 E HN 0.371 nan 8.360 nan 0.000 0.442 663 S N 0.906 116.537 115.700 -0.115 0.000 2.558 663 S HA -0.025 4.445 4.470 -0.000 0.000 0.291 663 S C -0.524 173.883 174.600 -0.322 0.000 1.306 663 S CA 0.262 58.374 58.200 -0.147 0.000 1.056 663 S CB -0.017 63.002 63.200 -0.302 0.000 0.836 663 S HN 0.308 nan 8.310 nan 0.000 0.504 664 H N -0.065 118.884 119.070 -0.201 0.000 2.505 664 H HA 0.314 4.870 4.556 -0.000 0.000 0.338 664 H C -0.762 174.547 175.328 -0.032 0.000 1.057 664 H CA -0.543 55.422 56.048 -0.140 0.000 1.202 664 H CB 0.586 30.338 29.762 -0.017 0.000 1.466 664 H HN 0.664 nan 8.280 nan 0.000 0.499 665 W N 4.928 126.313 121.300 0.142 0.000 2.193 665 W HA 0.240 4.900 4.660 -0.000 0.000 0.338 665 W C 0.391 177.055 176.519 0.241 0.000 1.310 665 W CA -0.372 57.101 57.345 0.214 0.000 1.243 665 W CB 0.436 30.031 29.460 0.226 0.000 1.165 665 W HN 0.451 nan 8.180 nan 0.000 0.566 666 I N -0.134 120.779 120.570 0.571 0.000 3.002 666 I HA 0.702 4.872 4.170 -0.000 0.000 0.310 666 I C 0.729 177.180 176.117 0.556 0.000 1.087 666 I CA -1.432 60.117 61.300 0.415 0.000 1.017 666 I CB 1.835 39.950 38.000 0.191 0.000 1.226 666 I HN 0.509 nan 8.210 nan 0.000 0.443 667 G N 3.684 112.861 108.800 0.627 0.000 3.180 667 G HA2 0.385 4.345 3.960 -0.000 0.000 0.252 667 G HA3 0.385 4.345 3.960 -0.000 0.000 0.252 667 G C -0.654 174.686 174.900 0.733 0.000 0.871 667 G CA 0.119 45.686 45.100 0.779 0.000 1.979 667 G HN 0.446 nan 8.290 nan 0.000 0.624 668 L N 1.404 122.906 121.223 0.466 0.000 2.410 668 L HA 0.836 5.176 4.340 -0.000 0.000 0.270 668 L C -0.158 176.879 176.870 0.278 0.000 0.983 668 L CA -0.283 54.634 54.840 0.129 0.000 0.822 668 L CB 2.527 44.389 42.059 -0.329 0.000 1.285 668 L HN 0.202 nan 8.230 nan 0.000 0.409 669 T N -0.230 114.428 114.554 0.173 0.000 2.840 669 T HA 0.486 4.835 4.350 -0.000 0.000 0.317 669 T C -0.880 173.462 174.700 -0.597 0.000 1.401 669 T CA -0.215 61.785 62.100 -0.166 0.000 1.028 669 T CB 1.618 70.311 68.868 -0.291 0.000 1.317 669 T HN 0.657 nan 8.240 nan 0.000 0.495 670 D N 0.409 120.102 120.400 -1.177 0.000 2.623 670 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 670 D C 1.034 176.984 176.300 -0.584 0.000 1.294 670 D CA -0.419 52.948 54.000 -1.055 0.000 0.824 670 D CB 0.111 39.848 40.800 -1.771 0.000 1.070 670 D HN 0.354 nan 8.370 nan 0.000 0.487 671 S N 0.760 116.205 115.700 -0.426 0.000 2.370 671 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 671 S C 1.651 176.137 174.600 -0.190 0.000 1.033 671 S CA 1.355 59.398 58.200 -0.262 0.000 1.011 671 S CB -0.036 63.043 63.200 -0.201 0.000 0.852 671 S HN 0.531 nan 8.310 nan 0.000 0.457 672 E N 0.692 120.787 120.200 -0.174 0.000 2.023 672 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 672 E C 1.000 177.526 176.600 -0.124 0.000 1.003 672 E CA 0.932 57.259 56.400 -0.121 0.000 0.809 672 E CB 0.102 29.743 29.700 -0.099 0.000 0.755 672 E HN 0.385 nan 8.360 nan 0.000 0.449 673 Q N 0.819 120.525 119.800 -0.158 0.000 2.337 673 Q HA 0.099 4.438 4.340 -0.000 0.000 0.260 673 Q C -1.555 174.331 176.000 -0.190 0.000 0.982 673 Q CA -0.527 55.192 55.803 -0.139 0.000 0.734 673 Q CB 1.586 30.264 28.738 -0.101 0.000 1.272 673 Q HN -0.005 nan 8.270 nan 0.000 0.461 674 E N 1.442 121.539 120.200 -0.173 0.000 2.829 674 E HA -0.119 4.231 4.350 -0.000 0.000 0.264 674 E C -0.242 176.260 176.600 -0.163 0.000 0.922 674 E CA 1.796 58.085 56.400 -0.185 0.000 0.960 674 E CB 0.166 29.798 29.700 -0.113 0.000 0.918 674 E HN 0.794 nan 8.360 nan 0.000 0.497 675 S N 1.820 117.397 115.700 -0.204 0.000 2.596 675 S HA -0.282 4.188 4.470 -0.000 0.000 0.260 675 S C 0.195 174.770 174.600 -0.042 0.000 1.282 675 S CA 1.173 59.337 58.200 -0.059 0.000 1.357 675 S CB -1.258 61.940 63.200 -0.005 0.000 1.674 675 S HN 0.710 nan 8.310 nan 0.000 0.641 676 E N 0.387 120.476 120.200 -0.185 0.000 2.167 676 E HA 0.318 4.668 4.350 -0.000 0.000 0.247 676 E C -0.749 175.747 176.600 -0.174 0.000 0.961 676 E CA -0.599 55.747 56.400 -0.090 0.000 0.797 676 E CB 0.410 30.062 29.700 -0.081 0.000 1.182 676 E HN 0.368 nan 8.360 nan 0.000 0.437 677 W N 3.526 124.824 121.300 -0.003 0.000 2.238 677 W HA 0.295 4.955 4.660 -0.000 0.000 0.321 677 W C 0.226 176.669 176.519 -0.127 0.000 1.293 677 W CA -0.206 57.123 57.345 -0.028 0.000 1.204 677 W CB 0.807 30.326 29.460 0.098 0.000 1.167 677 W HN 0.248 nan 8.180 nan 0.000 0.553 678 K N 1.544 121.929 120.400 -0.026 0.000 2.536 678 K HA 0.368 4.688 4.320 -0.000 0.000 0.269 678 K C -1.213 175.227 176.600 -0.267 0.000 0.965 678 K CA -1.008 55.183 56.287 -0.160 0.000 0.860 678 K CB 1.675 34.138 32.500 -0.061 0.000 1.423 678 K HN 0.328 nan 8.250 nan 0.000 0.438 679 W N 1.959 123.186 121.300 -0.122 0.000 2.129 679 W HA 0.217 4.877 4.660 -0.000 0.000 0.349 679 W C 1.359 177.704 176.519 -0.290 0.000 1.279 679 W CA -0.607 56.522 57.345 -0.360 0.000 1.306 679 W CB 0.220 29.104 29.460 -0.960 0.000 1.140 679 W HN 0.435 nan 8.180 nan 0.000 0.613 680 L N 1.394 122.673 121.223 0.094 0.000 2.261 680 L HA -0.214 4.125 4.340 -0.000 0.000 0.216 680 L C 1.940 178.890 176.870 0.133 0.000 1.114 680 L CA 1.236 56.209 54.840 0.222 0.000 0.777 680 L CB -0.691 41.641 42.059 0.455 0.000 0.910 680 L HN 0.563 nan 8.230 nan 0.000 0.440 681 D N -0.606 119.784 120.400 -0.017 0.000 2.349 681 D HA -0.020 4.620 4.640 -0.000 0.000 0.224 681 D C 1.501 177.809 176.300 0.013 0.000 1.029 681 D CA 0.949 54.969 54.000 0.033 0.000 0.879 681 D CB 0.296 41.110 40.800 0.023 0.000 0.906 681 D HN 0.296 nan 8.370 nan 0.000 0.528 682 G N -0.319 108.483 108.800 0.003 0.000 2.232 682 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.226 682 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.226 682 G C 0.316 175.234 174.900 0.030 0.000 0.996 682 G CA 0.143 45.252 45.100 0.016 0.000 0.626 682 G HN 0.409 nan 8.290 nan 0.000 0.509 683 S N 3.010 118.739 115.700 0.049 0.000 2.533 683 S HA 0.465 4.935 4.470 -0.000 0.000 0.282 683 S C -1.873 172.829 174.600 0.170 0.000 1.304 683 S CA -0.394 57.878 58.200 0.120 0.000 1.063 683 S CB 1.406 64.691 63.200 0.142 0.000 0.881 683 S HN 0.318 nan 8.310 nan 0.000 0.493 684 P HA 0.149 nan 4.420 nan 0.000 0.272 684 P C -0.802 176.609 177.300 0.184 0.000 1.240 684 P CA -0.549 62.619 63.100 0.113 0.000 0.791 684 P CB 0.400 32.163 31.700 0.106 0.000 0.978 685 V N 2.453 122.440 119.914 0.122 0.000 2.470 685 V HA 0.029 4.149 4.120 -0.000 0.000 0.276 685 V C 1.039 177.298 176.094 0.275 0.000 1.040 685 V CA 0.822 63.245 62.300 0.205 0.000 1.008 685 V CB 0.559 32.458 31.823 0.127 0.000 0.990 685 V HN 0.678 nan 8.190 nan 0.000 0.477 686 D N 3.358 123.985 120.400 0.378 0.000 3.032 686 D HA -0.020 4.620 4.640 -0.000 0.000 0.280 686 D C 0.337 176.809 176.300 0.285 0.000 1.381 686 D CA 0.081 54.253 54.000 0.286 0.000 1.068 686 D CB 0.208 41.175 40.800 0.279 0.000 1.148 686 D HN 0.421 nan 8.370 nan 0.000 0.401 687 Y N 2.475 122.945 120.300 0.284 0.000 2.442 687 Y HA 0.229 4.779 4.550 -0.000 0.000 0.330 687 Y C -0.245 175.816 175.900 0.268 0.000 1.129 687 Y CA 0.125 58.363 58.100 0.230 0.000 1.365 687 Y CB 0.303 38.908 38.460 0.242 0.000 1.233 687 Y HN -0.091 nan 8.280 nan 0.000 0.529 688 K N 3.912 123.787 120.400 -0.875 0.000 2.502 688 K HA 0.400 4.720 4.320 -0.000 0.000 0.257 688 K C -1.439 174.235 176.600 -1.544 0.000 0.938 688 K CA -1.167 54.522 56.287 -0.996 0.000 0.819 688 K CB 1.863 34.142 32.500 -0.369 0.000 1.333 688 K HN 0.518 nan 8.250 nan 0.000 0.434 689 N N 1.285 118.653 118.700 -2.221 0.000 2.598 689 N HA 0.188 4.928 4.740 -0.000 0.000 0.295 689 N C -1.716 173.050 175.510 -1.240 0.000 1.729 689 N CA -0.539 51.556 53.050 -1.592 0.000 0.877 689 N CB 0.338 37.956 38.487 -1.448 0.000 1.405 689 N HN 0.557 nan 8.380 nan 0.000 0.491 690 W N 1.805 122.672 121.300 -0.722 0.000 2.181 690 W HA 0.190 4.850 4.660 -0.000 0.000 0.335 690 W C 1.195 177.575 176.519 -0.233 0.000 1.310 690 W CA -0.434 56.714 57.345 -0.328 0.000 1.226 690 W CB 0.586 29.904 29.460 -0.237 0.000 1.155 690 W HN -0.023 nan 8.180 nan 0.000 0.565 691 K N 2.599 123.095 120.400 0.159 0.000 2.319 691 K HA 0.348 4.668 4.320 -0.000 0.000 0.265 691 K C 0.231 176.857 176.600 0.044 0.000 1.000 691 K CA -0.441 55.886 56.287 0.067 0.000 0.943 691 K CB 0.481 33.029 32.500 0.081 0.000 0.950 691 K HN 0.577 nan 8.250 nan 0.000 0.485 692 A N 2.349 125.175 122.820 0.009 0.000 2.566 692 A HA 0.303 4.623 4.320 -0.000 0.000 0.245 692 A C 1.104 178.672 177.584 -0.027 0.000 1.056 692 A CA 0.855 52.885 52.037 -0.012 0.000 0.757 692 A CB -0.832 18.160 19.000 -0.013 0.000 0.979 692 A HN 1.088 nan 8.150 nan 0.000 0.508 693 G N 1.207 109.977 108.800 -0.049 0.000 2.176 693 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.232 693 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.232 693 G C 0.066 174.906 174.900 -0.100 0.000 0.986 693 G CA 0.371 45.433 45.100 -0.064 0.000 0.643 693 G HN 0.869 nan 8.290 nan 0.000 0.522 694 Q N 0.387 120.111 119.800 -0.127 0.000 2.351 694 Q HA 0.556 4.896 4.340 -0.000 0.000 0.273 694 Q C -2.604 173.031 176.000 -0.608 0.000 1.077 694 Q CA -1.907 53.759 55.803 -0.228 0.000 0.843 694 Q CB 2.416 31.126 28.738 -0.047 0.000 1.367 694 Q HN 0.304 nan 8.270 nan 0.000 0.449 695 P HA 0.088 nan 4.420 nan 0.000 0.280 695 P C -0.422 176.723 177.300 -0.257 0.000 1.244 695 P CA -0.113 62.577 63.100 -0.684 0.000 0.784 695 P CB 0.780 31.894 31.700 -0.977 0.000 0.913 696 D N 0.909 121.262 120.400 -0.078 0.000 2.369 696 D HA -0.036 4.603 4.640 -0.000 0.000 0.211 696 D C 0.492 176.872 176.300 0.134 0.000 1.077 696 D CA -0.551 53.477 54.000 0.047 0.000 0.842 696 D CB -1.012 39.860 40.800 0.120 0.000 0.947 696 D HN 0.262 nan 8.370 nan 0.000 0.509 697 N N 0.682 119.463 118.700 0.136 0.000 2.699 697 N HA -0.223 4.516 4.740 -0.000 0.000 0.256 697 N C -0.349 175.263 175.510 0.170 0.000 0.993 697 N CA 0.299 53.441 53.050 0.152 0.000 0.759 697 N CB -1.056 37.483 38.487 0.087 0.000 0.906 697 N HN 0.494 nan 8.380 nan 0.000 0.541 705 G N 1.754 110.563 108.800 0.014 0.000 2.509 705 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.259 705 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.259 705 G C -0.805 174.158 174.900 0.105 0.000 1.169 705 G CA 0.169 45.296 45.100 0.045 0.000 0.953 705 G HN 0.530 nan 8.290 nan 0.000 0.563 706 E N 1.199 121.485 120.200 0.144 0.000 2.220 706 E HA 0.481 4.831 4.350 -0.000 0.000 0.256 706 E C -1.104 175.627 176.600 0.219 0.000 0.881 706 E CA -0.530 56.003 56.400 0.221 0.000 0.766 706 E CB 1.484 31.352 29.700 0.281 0.000 1.187 706 E HN 0.400 nan 8.360 nan 0.000 0.419 707 D N 1.682 122.148 120.400 0.110 0.000 2.501 707 D HA 0.131 4.771 4.640 -0.000 0.000 0.224 707 D C -0.536 175.710 176.300 -0.091 0.000 1.202 707 D CA 0.042 53.988 54.000 -0.091 0.000 0.829 707 D CB 0.339 40.993 40.800 -0.243 0.000 1.023 707 D HN 0.213 nan 8.370 nan 0.000 0.499 708 c N 1.602 120.306 118.600 0.174 0.000 2.381 708 c HA 0.790 5.360 4.570 -0.000 0.000 0.328 708 c C 0.608 175.053 174.090 0.591 0.000 1.190 708 c CA -1.126 55.192 56.329 -0.019 0.000 1.369 708 c CB 0.698 42.793 42.510 -0.692 0.000 2.029 708 c HN 0.333 nan 8.230 nan 0.000 0.448 709 A N 2.681 125.850 122.820 0.583 0.000 2.340 709 A HA 0.887 5.207 4.320 -0.000 0.000 0.268 709 A C 0.350 178.281 177.584 0.579 0.000 1.100 709 A CA 0.109 52.449 52.037 0.505 0.000 0.803 709 A CB 0.438 19.454 19.000 0.026 0.000 1.043 709 A HN 1.279 nan 8.150 nan 0.000 0.488 710 G N -0.126 108.993 108.800 0.531 0.000 2.692 710 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 710 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 710 G C -1.072 174.030 174.900 0.337 0.000 1.423 710 G CA -0.851 44.459 45.100 0.350 0.000 0.843 710 G HN 0.708 nan 8.290 nan 0.000 0.486 711 L N 1.172 122.534 121.223 0.231 0.000 2.371 711 L HA 0.603 4.943 4.340 -0.000 0.000 0.272 711 L C 0.609 177.637 176.870 0.263 0.000 1.124 711 L CA -0.522 54.480 54.840 0.269 0.000 0.816 711 L CB 0.963 43.147 42.059 0.208 0.000 1.129 711 L HN 0.615 nan 8.230 nan 0.000 0.448 712 I N -0.828 119.900 120.570 0.263 0.000 3.690 712 I HA 0.428 4.598 4.170 -0.000 0.000 0.280 712 I C -0.435 175.789 176.117 0.178 0.000 1.145 712 I CA -1.113 60.329 61.300 0.236 0.000 1.144 712 I CB 0.997 39.152 38.000 0.260 0.000 1.378 712 I HN 0.352 nan 8.210 nan 0.000 0.478 713 Y N 2.171 122.515 120.300 0.072 0.000 2.993 713 Y HA 0.154 4.704 4.550 -0.000 0.000 0.340 713 Y C 1.134 177.054 175.900 0.033 0.000 1.273 713 Y CA 1.120 59.241 58.100 0.035 0.000 1.545 713 Y CB 0.120 38.588 38.460 0.014 0.000 1.275 713 Y HN 0.901 nan 8.280 nan 0.000 0.617 714 A N 3.142 125.412 122.820 -0.917 0.000 3.132 714 A HA -0.167 4.153 4.320 -0.000 0.000 0.266 714 A C 1.920 179.331 177.584 -0.289 0.000 1.216 714 A CA 1.682 53.266 52.037 -0.755 0.000 0.985 714 A CB -2.398 16.052 19.000 -0.916 0.000 1.102 714 A HN 2.696 nan 8.150 nan 0.000 0.833 715 G N -2.340 106.381 108.800 -0.132 0.000 2.184 715 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 715 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 715 G C 0.046 175.018 174.900 0.121 0.000 0.975 715 G CA 1.096 46.210 45.100 0.023 0.000 0.642 715 G HN 1.417 nan 8.290 nan 0.000 0.536 716 Q N -0.939 118.883 119.800 0.036 0.000 2.382 716 Q HA 0.424 4.764 4.340 -0.000 0.000 0.229 716 Q C 0.040 176.200 176.000 0.267 0.000 1.006 716 Q CA -0.154 55.648 55.803 -0.001 0.000 0.916 716 Q CB 0.736 29.451 28.738 -0.037 0.000 1.235 716 Q HN 0.392 nan 8.270 nan 0.000 0.512 717 W N 1.059 122.341 121.300 -0.031 0.000 2.512 717 W HA 0.429 5.088 4.660 -0.000 0.000 0.335 717 W C 0.069 176.707 176.519 0.199 0.000 1.088 717 W CA -0.888 56.432 57.345 -0.041 0.000 1.236 717 W CB 0.269 29.411 29.460 -0.531 0.000 1.307 717 W HN 0.611 nan 8.180 nan 0.000 0.567 718 N N 1.292 120.286 118.700 0.490 0.000 2.235 718 N HA 0.225 4.965 4.740 -0.000 0.000 0.293 718 N C -1.624 174.099 175.510 0.355 0.000 1.083 718 N CA -0.509 52.726 53.050 0.309 0.000 0.801 718 N CB 1.513 39.951 38.487 -0.081 0.000 1.559 718 N HN 0.306 nan 8.380 nan 0.000 0.472 719 D N 1.453 121.995 120.400 0.238 0.000 2.210 719 D HA 0.327 4.967 4.640 -0.000 0.000 0.249 719 D C -0.781 175.636 176.300 0.195 0.000 1.078 719 D CA 0.106 54.334 54.000 0.379 0.000 0.875 719 D CB 0.374 41.415 40.800 0.403 0.000 1.175 719 D HN 0.297 nan 8.370 nan 0.000 0.440 720 F N -0.568 119.620 119.950 0.397 0.000 2.598 720 F HA 0.293 4.820 4.527 -0.000 0.000 0.327 720 F C 0.803 176.818 175.800 0.359 0.000 1.057 720 F CA -1.287 56.925 58.000 0.354 0.000 0.957 720 F CB 1.513 40.731 39.000 0.363 0.000 1.278 720 F HN 0.241 nan 8.300 nan 0.000 0.484 721 Q N 0.494 120.606 119.800 0.520 0.000 2.274 721 Q HA 0.083 4.423 4.340 -0.000 0.000 0.280 721 Q C 0.405 176.656 176.000 0.418 0.000 1.047 721 Q CA -0.158 55.860 55.803 0.359 0.000 0.907 721 Q CB 0.745 29.661 28.738 0.296 0.000 1.171 721 Q HN 0.924 nan 8.270 nan 0.000 0.381 722 c N 3.285 122.025 118.600 0.233 0.000 2.443 722 c HA -0.098 4.472 4.570 -0.000 0.000 0.290 722 c C 1.120 175.327 174.090 0.194 0.000 1.476 722 c CA 0.654 57.050 56.329 0.112 0.000 1.772 722 c CB -1.437 41.027 42.510 -0.078 0.000 1.714 722 c HN 0.923 nan 8.230 nan 0.000 0.562 723 D N 0.074 120.617 120.400 0.238 0.000 2.339 723 D HA 0.068 4.708 4.640 -0.000 0.000 0.217 723 D C 0.469 176.940 176.300 0.285 0.000 1.050 723 D CA 0.030 54.160 54.000 0.216 0.000 0.856 723 D CB -0.283 40.608 40.800 0.151 0.000 0.922 723 D HN 0.337 nan 8.370 nan 0.000 0.518 724 E N 0.560 121.008 120.200 0.414 0.000 2.390 724 E HA 0.225 4.575 4.350 -0.000 0.000 0.261 724 E C -0.388 176.428 176.600 0.361 0.000 1.076 724 E CA -0.304 56.301 56.400 0.341 0.000 0.905 724 E CB 0.635 30.515 29.700 0.300 0.000 0.984 724 E HN 0.219 nan 8.360 nan 0.000 0.427 725 I N 4.139 124.802 120.570 0.155 0.000 2.297 725 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 725 I C -0.091 175.972 176.117 -0.091 0.000 1.033 725 I CA -0.235 61.139 61.300 0.123 0.000 1.253 725 I CB 0.562 38.607 38.000 0.076 0.000 1.396 725 I HN 0.439 nan 8.210 nan 0.000 0.476 726 N N 4.197 122.794 118.700 -0.171 0.000 2.455 726 N HA 0.392 5.132 4.740 -0.000 0.000 0.278 726 N C -0.916 174.393 175.510 -0.335 0.000 1.291 726 N CA -0.972 51.736 53.050 -0.570 0.000 0.780 726 N CB 1.459 39.056 38.487 -1.483 0.000 1.520 726 N HN 0.443 nan 8.380 nan 0.000 0.486 727 N N -0.110 118.289 118.700 -0.501 0.000 2.294 727 N HA 0.470 5.210 4.740 -0.000 0.000 0.248 727 N C -1.190 174.130 175.510 -0.318 0.000 1.300 727 N CA 0.139 52.852 53.050 -0.561 0.000 0.925 727 N CB 0.433 38.323 38.487 -0.995 0.000 1.188 727 N HN 0.399 nan 8.380 nan 0.000 0.512 728 F N -2.560 117.290 119.950 -0.166 0.000 2.745 728 F HA 0.688 5.215 4.527 -0.000 0.000 0.316 728 F C -1.561 174.275 175.800 0.060 0.000 1.155 728 F CA -1.209 56.832 58.000 0.068 0.000 0.937 728 F CB 1.020 40.104 39.000 0.140 0.000 1.361 728 F HN 0.124 nan 8.300 nan 0.000 0.472 729 I N 1.718 122.474 120.570 0.310 0.000 2.499 729 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 729 I C -1.172 175.013 176.117 0.113 0.000 1.048 729 I CA -0.599 60.691 61.300 -0.016 0.000 1.062 729 I CB 1.789 39.671 38.000 -0.197 0.000 1.238 729 I HN 0.673 nan 8.210 nan 0.000 0.426 730 c N 4.357 122.985 118.600 0.046 0.000 2.366 730 c HA 0.567 5.137 4.570 -0.000 0.000 0.345 730 c C 0.193 174.235 174.090 -0.080 0.000 1.209 730 c CA -0.372 55.983 56.329 0.043 0.000 2.050 730 c CB 1.244 43.852 42.510 0.163 0.000 2.359 730 c HN 0.739 nan 8.230 nan 0.000 0.527 731 E N 1.797 121.836 120.200 -0.269 0.000 2.293 731 E HA 0.666 5.016 4.350 -0.000 0.000 0.270 731 E C -1.298 174.950 176.600 -0.585 0.000 0.879 731 E CA -0.465 55.639 56.400 -0.493 0.000 0.756 731 E CB 1.574 30.927 29.700 -0.577 0.000 1.208 731 E HN 0.854 nan 8.360 nan 0.000 0.428 732 K N 1.524 121.683 120.400 -0.403 0.000 2.597 732 K HA 0.362 4.682 4.320 -0.000 0.000 0.282 732 K C -1.331 175.115 176.600 -0.257 0.000 0.975 732 K CA -0.992 55.103 56.287 -0.319 0.000 0.867 732 K CB 0.941 33.277 32.500 -0.272 0.000 1.465 732 K HN 0.142 nan 8.250 nan 0.000 0.417 733 E N 1.408 121.497 120.200 -0.185 0.000 2.392 733 E HA 0.107 4.457 4.350 -0.000 0.000 0.264 733 E C -0.495 176.007 176.600 -0.163 0.000 1.024 733 E CA -0.247 56.065 56.400 -0.147 0.000 0.903 733 E CB 0.569 30.208 29.700 -0.101 0.000 0.963 733 E HN 0.378 nan 8.360 nan 0.000 0.432 734 R N 2.114 122.532 120.500 -0.136 0.000 2.491 734 R HA 0.064 4.404 4.340 -0.000 0.000 0.283 734 R C -0.102 176.126 176.300 -0.119 0.000 1.072 734 R CA -0.130 55.893 56.100 -0.128 0.000 1.048 734 R CB 0.500 30.745 30.300 -0.092 0.000 0.983 734 R HN 0.452 nan 8.270 nan 0.000 0.450 735 E N 1.553 121.675 120.200 -0.130 0.000 2.243 735 E HA 0.304 4.654 4.350 -0.000 0.000 0.260 735 E C -0.483 176.064 176.600 -0.089 0.000 0.985 735 E CA -0.717 55.616 56.400 -0.111 0.000 0.858 735 E CB 1.454 31.076 29.700 -0.130 0.000 1.210 735 E HN 0.744 nan 8.360 nan 0.000 0.411 736 A N 0.699 123.474 122.820 -0.074 0.000 2.547 736 A HA 0.089 4.409 4.320 -0.000 0.000 0.233 736 A C 0.238 177.786 177.584 -0.059 0.000 1.067 736 A CA -0.302 51.699 52.037 -0.060 0.000 0.763 736 A CB 0.049 19.018 19.000 -0.052 0.000 1.007 736 A HN 0.315 nan 8.150 nan 0.000 0.506 737 V N 4.728 124.614 119.914 -0.047 0.000 2.493 737 V HA 0.119 4.239 4.120 -0.000 0.000 0.292 737 V C -0.780 175.288 176.094 -0.043 0.000 1.016 737 V CA -0.769 61.507 62.300 -0.041 0.000 1.097 737 V CB -0.459 31.347 31.823 -0.029 0.000 0.947 737 V HN 1.000 nan 8.190 nan 0.000 0.479 738 P HA 0.000 nan 4.420 nan 0.000 0.216 738 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 738 P CB 0.000 31.667 31.700 -0.056 0.000 0.726