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 1vor_1_M DATA FIRST_RESID 4 DATA SEQUENCE HDLKPTPGSR KDRKRVGRGP GGTDKTAGRG HKGQKSRSGA GKGAFFEGGR DATA SEQUENCE SRLIARLPKR GFNNVGTTYE VVKLSQLQDL EDTTFDRDTL EAYRLVRRKN DATA SEQUENCE RPVKLLASGE ISRAVTVHVD AASAAAIKAV EAAGGRVVLP E 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.328 175.328 -0.000 0.000 0.993 4 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 4 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 5 D N -0.167 120.294 120.400 0.102 0.000 3.077 5 D HA -0.193 4.447 4.640 0.000 0.000 0.217 5 D C 0.580 176.899 176.300 0.031 0.000 1.162 5 D CA 1.345 55.379 54.000 0.056 0.000 0.943 5 D CB -0.508 40.328 40.800 0.060 0.000 1.122 5 D HN 0.468 nan 8.370 nan 0.000 0.413 6 L N -0.764 120.471 121.223 0.020 0.000 1.925 6 L HA -0.053 4.287 4.340 0.000 0.000 0.215 6 L C 1.222 178.094 176.870 0.003 0.000 1.082 6 L CA 1.385 56.231 54.840 0.010 0.000 0.764 6 L CB -0.204 41.856 42.059 0.002 0.000 0.887 6 L HN -0.038 nan 8.230 nan 0.000 0.432 7 K N -0.226 120.170 120.400 -0.005 0.000 3.122 7 K HA 0.264 4.584 4.320 0.000 0.000 0.193 7 K C -2.144 174.452 176.600 -0.007 0.000 1.141 7 K CA -0.671 55.612 56.287 -0.006 0.000 0.975 7 K CB 0.420 32.916 32.500 -0.007 0.000 1.173 7 K HN 0.268 nan 8.250 nan 0.000 0.546 8 P HA 0.496 nan 4.420 nan 0.000 0.326 8 P C -0.133 177.167 177.300 0.000 0.000 1.109 8 P CA -0.239 62.858 63.100 -0.005 0.000 0.720 8 P CB 1.315 33.011 31.700 -0.008 0.000 1.682 9 T N -4.262 110.293 114.554 0.002 0.000 3.523 9 T HA 0.184 4.534 4.350 0.000 0.000 0.288 9 T C -1.824 172.880 174.700 0.006 0.000 0.849 9 T CA -0.142 61.961 62.100 0.004 0.000 0.961 9 T CB -1.719 67.150 68.868 0.002 0.000 1.179 9 T HN 0.531 nan 8.240 nan 0.000 0.598 10 P HA 0.855 nan 4.420 nan 0.000 0.341 10 P C 0.261 177.566 177.300 0.009 0.000 1.255 10 P CA -0.061 63.043 63.100 0.006 0.000 0.790 10 P CB 1.208 32.910 31.700 0.004 0.000 1.437 11 G N -2.109 106.697 108.800 0.010 0.000 3.894 11 G HA2 0.264 4.224 3.960 0.000 0.000 0.179 11 G HA3 0.264 4.224 3.960 0.000 0.000 0.179 11 G C -0.589 174.319 174.900 0.013 0.000 1.083 11 G CA 0.073 45.182 45.100 0.015 0.000 0.841 11 G HN 0.541 nan 8.290 nan 0.000 0.598 12 S N 0.487 116.192 115.700 0.009 0.000 2.616 12 S HA 0.405 4.875 4.470 0.000 0.000 0.276 12 S C -0.187 174.416 174.600 0.005 0.000 1.159 12 S CA -0.885 57.320 58.200 0.008 0.000 1.000 12 S CB 1.710 64.915 63.200 0.009 0.000 1.117 12 S HN 0.404 nan 8.310 nan 0.000 0.464 13 R N 1.879 122.381 120.500 0.004 0.000 2.817 13 R HA 0.192 4.532 4.340 0.000 0.000 0.264 13 R C 0.971 177.272 176.300 0.002 0.000 1.009 13 R CA 0.280 56.382 56.100 0.003 0.000 1.133 13 R CB 0.168 30.469 30.300 0.002 0.000 1.013 13 R HN 0.824 nan 8.270 nan 0.000 0.453 14 K N -0.517 119.884 120.400 0.002 0.000 1.169 14 K HA -0.111 4.209 4.320 0.000 0.000 0.081 14 K C 0.450 177.050 176.600 0.001 0.000 2.328 14 K CA 0.410 56.698 56.287 0.002 0.000 0.961 14 K CB -0.520 31.981 32.500 0.002 0.000 2.569 14 K HN 0.588 nan 8.250 nan 0.000 0.316 15 D N 1.568 121.969 120.400 0.001 0.000 2.378 15 D HA -0.082 4.558 4.640 0.000 0.000 0.222 15 D C -0.296 176.004 176.300 0.000 0.000 0.980 15 D CA 0.377 54.378 54.000 0.001 0.000 0.907 15 D CB 0.292 41.093 40.800 0.001 0.000 0.899 15 D HN 0.152 nan 8.370 nan 0.000 0.527 16 R N 1.837 122.338 120.500 0.000 0.000 2.507 16 R HA -0.051 4.289 4.340 0.000 0.000 0.341 16 R C 1.016 177.316 176.300 -0.000 0.000 0.960 16 R CA 0.159 56.259 56.100 0.000 0.000 1.032 16 R CB 0.703 31.003 30.300 0.000 0.000 0.933 16 R HN 0.193 nan 8.270 nan 0.000 0.418 17 K N 3.161 123.561 120.400 -0.000 0.000 1.993 17 K HA -0.023 4.297 4.320 0.000 0.000 0.222 17 K C 0.706 177.305 176.600 -0.000 0.000 1.021 17 K CA 1.223 57.510 56.287 -0.000 0.000 1.023 17 K CB 0.280 32.780 32.500 -0.000 0.000 0.799 17 K HN 0.564 nan 8.250 nan 0.000 0.444 18 R N -3.289 117.211 120.500 -0.000 0.000 3.340 18 R HA 0.175 4.515 4.340 0.000 0.000 0.264 18 R C -1.108 175.191 176.300 -0.001 0.000 0.954 18 R CA 0.111 56.211 56.100 -0.001 0.000 0.808 18 R CB 0.436 30.736 30.300 -0.001 0.000 1.619 18 R HN 0.183 nan 8.270 nan 0.000 0.428 19 V N -2.028 117.885 119.914 -0.001 0.000 3.372 19 V HA 0.687 4.807 4.120 0.000 0.000 0.304 19 V C -0.034 176.059 176.094 -0.001 0.000 1.530 19 V CA 0.650 62.949 62.300 -0.001 0.000 1.080 19 V CB 0.720 32.543 31.823 -0.001 0.000 0.929 19 V HN 0.776 nan 8.190 nan 0.000 0.455 20 G N -0.033 108.767 108.800 -0.001 0.000 2.634 20 G HA2 0.732 4.692 3.960 0.000 0.000 0.309 20 G HA3 0.732 4.692 3.960 0.000 0.000 0.309 20 G C -1.510 173.389 174.900 -0.001 0.000 1.299 20 G CA -0.771 44.329 45.100 -0.001 0.000 0.798 20 G HN 0.260 nan 8.290 nan 0.000 0.490 21 R N -2.836 117.663 120.500 -0.001 0.000 3.121 21 R HA 0.812 5.152 4.340 0.000 0.000 0.242 21 R C 0.730 177.030 176.300 -0.001 0.000 1.402 21 R CA 0.433 56.533 56.100 -0.001 0.000 1.042 21 R CB 1.363 31.663 30.300 -0.001 0.000 1.410 21 R HN 1.086 nan 8.270 nan 0.000 0.494 22 G N -0.571 108.228 108.800 -0.001 0.000 3.990 22 G HA2 0.154 4.114 3.960 0.000 0.000 0.204 22 G HA3 0.154 4.114 3.960 0.000 0.000 0.204 22 G C -1.737 173.162 174.900 -0.002 0.000 1.420 22 G CA -0.047 45.051 45.100 -0.002 0.000 0.942 22 G HN 0.531 nan 8.290 nan 0.000 0.606 23 P HA 0.644 nan 4.420 nan 0.000 0.289 23 P C 0.343 177.642 177.300 -0.002 0.000 1.299 23 P CA 0.657 63.755 63.100 -0.002 0.000 0.766 23 P CB 1.289 32.988 31.700 -0.002 0.000 1.226 24 G N -1.667 107.132 108.800 -0.002 0.000 3.392 24 G HA2 0.463 4.423 3.960 0.000 0.000 0.185 24 G HA3 0.463 4.423 3.960 0.000 0.000 0.185 24 G C 0.503 175.402 174.900 -0.001 0.000 1.206 24 G CA 0.184 45.283 45.100 -0.002 0.000 0.776 24 G HN 0.620 nan 8.290 nan 0.000 0.697 25 G N -1.449 107.350 108.800 -0.001 0.000 2.748 25 G HA2 0.416 4.376 3.960 0.000 0.000 0.204 25 G HA3 0.416 4.376 3.960 0.000 0.000 0.204 25 G C 0.443 175.342 174.900 -0.002 0.000 1.095 25 G CA 1.309 46.409 45.100 -0.001 0.000 0.775 25 G HN 1.316 nan 8.290 nan 0.000 0.531 26 T N 0.241 114.794 114.554 -0.003 0.000 0.541 26 T HA -0.028 4.322 4.350 0.000 0.000 0.774 26 T C -0.967 173.730 174.700 -0.004 0.000 0.992 26 T CA 0.945 63.042 62.100 -0.004 0.000 4.077 26 T CB -0.644 68.221 68.868 -0.005 0.000 2.303 26 T HN 0.855 nan 8.240 nan 0.000 0.398 27 D N -1.073 119.323 120.400 -0.006 0.000 2.622 27 D HA 0.668 5.308 4.640 0.000 0.000 0.255 27 D C -0.090 176.205 176.300 -0.008 0.000 1.246 27 D CA -1.021 52.975 54.000 -0.007 0.000 0.795 27 D CB 1.444 42.241 40.800 -0.005 0.000 1.369 27 D HN 0.545 nan 8.370 nan 0.000 0.425 28 K N -0.716 119.678 120.400 -0.010 0.000 2.438 28 K HA 0.274 4.594 4.320 0.000 0.000 0.206 28 K C -0.994 175.600 176.600 -0.010 0.000 1.081 28 K CA 0.198 56.479 56.287 -0.010 0.000 1.053 28 K CB 0.215 32.708 32.500 -0.013 0.000 0.908 28 K HN 0.649 nan 8.250 nan 0.000 0.556 29 T N 1.050 115.599 114.554 -0.009 0.000 0.549 29 T HA 0.036 4.386 4.350 0.000 0.000 0.773 29 T C -0.316 174.378 174.700 -0.010 0.000 0.992 29 T CA 0.450 62.545 62.100 -0.007 0.000 4.072 29 T CB -1.494 67.371 68.868 -0.006 0.000 2.300 29 T HN 1.153 nan 8.240 nan 0.000 0.397 30 A N 0.814 123.628 122.820 -0.009 0.000 2.026 30 A HA 0.323 4.643 4.320 0.000 0.000 0.259 30 A C 0.913 178.481 177.584 -0.027 0.000 1.374 30 A CA 1.315 53.344 52.037 -0.013 0.000 0.717 30 A CB -1.309 17.685 19.000 -0.010 0.000 1.187 30 A HN 2.508 nan 8.150 nan 0.000 0.296 31 G N -0.634 108.144 108.800 -0.037 0.000 3.022 31 G HA2 0.749 4.709 3.960 0.000 0.000 0.284 31 G HA3 0.749 4.709 3.960 0.000 0.000 0.284 31 G C 0.383 175.210 174.900 -0.121 0.000 1.375 31 G CA 0.220 45.283 45.100 -0.062 0.000 0.902 31 G HN 1.609 nan 8.290 nan 0.000 0.538 32 R N -1.334 119.076 120.500 -0.151 0.000 4.004 32 R HA -0.274 4.066 4.340 0.000 0.000 0.338 32 R C 1.519 177.410 176.300 -0.681 0.000 1.238 32 R CA 1.740 57.672 56.100 -0.279 0.000 1.029 32 R CB -1.310 28.886 30.300 -0.174 0.000 1.451 32 R HN 2.429 nan 8.270 nan 0.000 0.566 33 G N -1.638 106.883 108.800 -0.465 0.000 2.162 33 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 33 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 33 G C 0.010 174.686 174.900 -0.374 0.000 0.976 33 G CA 0.856 45.693 45.100 -0.438 0.000 0.655 33 G HN 0.677 nan 8.290 nan 0.000 0.533 34 H N -1.468 117.603 119.070 0.001 0.000 3.476 34 H HA 0.721 5.277 4.556 0.000 0.000 0.317 34 H C 0.426 175.755 175.328 0.002 0.000 1.674 34 H CA -0.396 55.653 56.048 0.001 0.000 1.247 34 H CB 0.140 29.902 29.762 0.001 0.000 1.740 34 H HN 0.146 nan 8.280 nan 0.000 0.667 35 K N -0.504 119.996 120.400 0.167 0.000 7.314 35 K HA -0.136 4.184 4.320 0.000 0.000 0.694 35 K C 0.964 177.593 176.600 0.049 0.000 2.568 35 K CA 0.773 57.109 56.287 0.081 0.000 1.889 35 K CB -0.879 31.660 32.500 0.065 0.000 2.060 35 K HN 0.967 nan 8.250 nan 0.000 0.284 36 G N 1.838 110.660 108.800 0.036 0.000 2.404 36 G HA2 -0.113 3.847 3.960 0.000 0.000 0.214 36 G HA3 -0.113 3.847 3.960 0.000 0.000 0.214 36 G C 0.057 174.969 174.900 0.021 0.000 1.189 36 G CA 1.117 46.233 45.100 0.026 0.000 0.789 36 G HN 0.831 nan 8.290 nan 0.000 0.533 37 Q N -0.682 119.130 119.800 0.020 0.000 3.158 37 Q HA -0.214 4.126 4.340 0.000 0.000 0.037 37 Q C 0.350 176.357 176.000 0.012 0.000 1.668 37 Q CA 1.217 57.029 55.803 0.015 0.000 0.277 37 Q CB -1.043 27.703 28.738 0.014 0.000 0.584 37 Q HN 0.780 nan 8.270 nan 0.000 0.322 38 K N 1.129 121.534 120.400 0.009 0.000 1.662 38 K HA -0.242 4.078 4.320 0.000 0.000 0.637 38 K C -1.257 175.350 176.600 0.012 0.000 1.779 38 K CA 1.095 57.387 56.287 0.008 0.000 1.097 38 K CB -1.106 31.397 32.500 0.005 0.000 1.876 38 K HN 0.927 nan 8.250 nan 0.000 0.629 39 S N 0.084 115.793 115.700 0.014 0.000 2.498 39 S HA 0.356 4.826 4.470 0.000 0.000 0.324 39 S C 0.701 175.314 174.600 0.022 0.000 1.071 39 S CA -0.468 57.743 58.200 0.018 0.000 1.113 39 S CB 0.977 64.190 63.200 0.021 0.000 0.976 39 S HN 0.467 nan 8.310 nan 0.000 0.462 40 R N 2.371 122.884 120.500 0.021 0.000 2.159 40 R HA -0.020 4.320 4.340 0.000 0.000 0.237 40 R C 0.556 176.874 176.300 0.029 0.000 1.131 40 R CA 0.809 56.922 56.100 0.023 0.000 0.982 40 R CB -0.217 30.094 30.300 0.019 0.000 0.868 40 R HN 0.466 nan 8.270 nan 0.000 0.453 41 S N 0.649 116.368 115.700 0.032 0.000 2.671 41 S HA 0.163 4.633 4.470 0.000 0.000 0.331 41 S C 1.186 175.820 174.600 0.057 0.000 1.182 41 S CA 0.451 58.674 58.200 0.039 0.000 1.276 41 S CB 0.402 63.624 63.200 0.036 0.000 1.360 41 S HN 0.643 nan 8.310 nan 0.000 0.563 42 G N 3.147 111.984 108.800 0.061 0.000 3.163 42 G HA2 -0.362 3.598 3.960 0.000 0.000 0.227 42 G HA3 -0.362 3.598 3.960 0.000 0.000 0.227 42 G C 0.559 175.516 174.900 0.095 0.000 1.300 42 G CA 0.213 45.368 45.100 0.092 0.000 0.867 42 G HN 1.173 nan 8.290 nan 0.000 0.533 43 A N -0.176 122.690 122.820 0.078 0.000 2.433 43 A HA 0.575 4.895 4.320 0.000 0.000 0.250 43 A C 2.501 180.102 177.584 0.027 0.000 1.113 43 A CA 2.517 54.580 52.037 0.043 0.000 0.794 43 A CB -0.559 18.455 19.000 0.024 0.000 1.067 43 A HN 2.669 nan 8.150 nan 0.000 0.510 44 G N -0.252 108.551 108.800 0.006 0.000 4.825 44 G HA2 -0.360 3.600 3.960 0.000 0.000 0.224 44 G HA3 -0.360 3.600 3.960 0.000 0.000 0.224 44 G C 0.448 175.356 174.900 0.014 0.000 1.356 44 G CA 1.154 46.257 45.100 0.005 0.000 0.966 44 G HN 1.617 nan 8.290 nan 0.000 0.690 45 K N 1.402 121.819 120.400 0.028 0.000 2.234 45 K HA 0.590 4.910 4.320 0.000 0.000 0.282 45 K C 1.419 178.056 176.600 0.061 0.000 1.039 45 K CA 0.281 56.590 56.287 0.038 0.000 0.928 45 K CB 1.532 34.054 32.500 0.036 0.000 1.039 45 K HN 1.796 nan 8.250 nan 0.000 0.470 46 G N 3.104 111.946 108.800 0.070 0.000 3.024 46 G HA2 -0.420 3.540 3.960 0.000 0.000 0.339 46 G HA3 -0.420 3.540 3.960 0.000 0.000 0.339 46 G C 0.977 175.965 174.900 0.147 0.000 1.200 46 G CA 1.955 47.124 45.100 0.115 0.000 0.968 46 G HN 1.806 nan 8.290 nan 0.000 0.593 47 A N -2.927 120.009 122.820 0.193 0.000 1.260 47 A HA -0.020 4.300 4.320 0.000 0.000 0.276 47 A C 2.500 180.336 177.584 0.420 0.000 1.132 47 A CA 3.963 56.150 52.037 0.249 0.000 1.094 47 A CB -1.446 17.542 19.000 -0.019 0.000 1.471 47 A HN 2.945 nan 8.150 nan 0.000 0.723 48 F N -3.242 116.735 119.950 0.045 0.000 2.563 48 F HA -0.320 4.207 4.527 0.000 0.000 0.667 48 F C 0.360 176.200 175.800 0.067 0.000 0.490 48 F CA 3.171 61.211 58.000 0.067 0.000 0.776 48 F CB -1.588 37.482 39.000 0.117 0.000 1.646 48 F HN 1.572 nan 8.300 nan 0.000 0.262 49 F N 2.510 122.574 119.950 0.191 0.000 2.406 49 F HA 0.598 5.125 4.527 0.000 0.000 0.327 49 F C 0.679 176.479 175.800 -0.000 0.000 1.153 49 F CA -1.088 56.962 58.000 0.084 0.000 1.218 49 F CB -0.047 39.020 39.000 0.111 0.000 1.215 49 F HN 0.025 nan 8.300 nan 0.000 0.570 50 E N 0.561 120.593 120.200 -0.279 0.000 2.461 50 E HA 0.278 4.628 4.350 0.000 0.000 0.263 50 E C 0.678 176.920 176.600 -0.596 0.000 1.143 50 E CA 0.942 57.128 56.400 -0.357 0.000 0.994 50 E CB 0.209 29.825 29.700 -0.140 0.000 0.973 50 E HN 0.899 nan 8.360 nan 0.000 0.457 51 G N 0.435 109.018 108.800 -0.362 0.000 3.741 51 G HA2 0.461 4.421 3.960 0.000 0.000 0.263 51 G HA3 0.461 4.421 3.960 0.000 0.000 0.263 51 G C 0.197 175.014 174.900 -0.137 0.000 1.175 51 G CA 0.270 45.197 45.100 -0.288 0.000 1.642 51 G HN 0.456 nan 8.290 nan 0.000 0.644 52 G N -0.148 108.599 108.800 -0.088 0.000 3.003 52 G HA2 0.439 4.399 3.960 0.000 0.000 0.243 52 G HA3 0.439 4.399 3.960 0.000 0.000 0.243 52 G C 0.516 175.464 174.900 0.081 0.000 1.176 52 G CA -0.491 44.608 45.100 -0.001 0.000 0.812 52 G HN 0.250 nan 8.290 nan 0.000 0.584 53 R N -0.052 120.492 120.500 0.074 0.000 2.150 53 R HA 0.374 4.714 4.340 0.000 0.000 0.197 53 R C 1.579 177.962 176.300 0.138 0.000 1.084 53 R CA 2.209 58.365 56.100 0.093 0.000 0.998 53 R CB -0.691 29.641 30.300 0.054 0.000 0.737 53 R HN 0.877 nan 8.270 nan 0.000 0.503 54 S N -2.411 113.348 115.700 0.098 0.000 4.006 54 S HA 0.352 4.822 4.470 0.000 0.000 0.292 54 S C -0.700 173.941 174.600 0.067 0.000 1.069 54 S CA -0.871 57.390 58.200 0.102 0.000 1.237 54 S CB 0.492 63.729 63.200 0.062 0.000 1.706 54 S HN 0.319 nan 8.310 nan 0.000 0.569 55 R N 0.665 121.193 120.500 0.046 0.000 3.863 55 R HA 0.535 4.875 4.340 0.000 0.000 0.304 55 R C -0.781 175.529 176.300 0.017 0.000 1.485 55 R CA -0.107 56.011 56.100 0.031 0.000 1.355 55 R CB -0.226 30.090 30.300 0.027 0.000 1.457 55 R HN 0.408 nan 8.270 nan 0.000 0.669 56 L N 0.144 121.377 121.223 0.017 0.000 2.332 56 L HA 0.418 4.758 4.340 0.000 0.000 0.269 56 L C 0.854 177.728 176.870 0.005 0.000 1.016 56 L CA -0.519 54.327 54.840 0.010 0.000 0.809 56 L CB 1.139 43.205 42.059 0.011 0.000 1.280 56 L HN 0.368 nan 8.230 nan 0.000 0.447 57 I N 0.645 121.216 120.570 0.001 0.000 5.935 57 I HA -0.362 3.808 4.170 0.000 0.000 0.128 57 I C 0.903 177.017 176.117 -0.006 0.000 1.817 57 I CA 0.686 61.985 61.300 -0.002 0.000 2.060 57 I CB -1.716 36.284 38.000 -0.000 0.000 3.409 57 I HN 0.690 nan 8.210 nan 0.000 0.176 58 A N -0.391 122.425 122.820 -0.007 0.000 1.984 58 A HA 0.319 4.639 4.320 0.000 0.000 0.203 58 A C 1.290 178.863 177.584 -0.018 0.000 1.292 58 A CA 0.265 52.295 52.037 -0.012 0.000 0.782 58 A CB 0.203 19.198 19.000 -0.007 0.000 0.924 58 A HN 0.271 nan 8.150 nan 0.000 0.475 59 R N -1.988 118.504 120.500 -0.013 0.000 2.649 59 R HA 0.527 4.867 4.340 0.000 0.000 0.270 59 R C 0.350 176.641 176.300 -0.015 0.000 1.105 59 R CA 0.223 56.314 56.100 -0.015 0.000 1.193 59 R CB 0.288 30.583 30.300 -0.009 0.000 1.120 59 R HN 0.291 nan 8.270 nan 0.000 0.561 60 L N -2.991 118.223 121.223 -0.016 0.000 2.051 60 L HA -0.177 4.163 4.340 0.000 0.000 0.491 60 L C -1.862 174.997 176.870 -0.018 0.000 0.713 60 L CA 1.131 55.963 54.840 -0.014 0.000 3.279 60 L CB -2.415 39.637 42.059 -0.011 0.000 0.624 60 L HN 0.649 nan 8.230 nan 0.000 0.785 61 P HA 0.249 nan 4.420 nan 0.000 0.271 61 P C 0.312 177.589 177.300 -0.038 0.000 1.218 61 P CA -0.046 63.035 63.100 -0.030 0.000 0.780 61 P CB 0.688 32.366 31.700 -0.036 0.000 0.901 62 K N 1.600 121.979 120.400 -0.035 0.000 2.525 62 K HA 0.045 4.365 4.320 0.000 0.000 0.192 62 K C -0.127 176.432 176.600 -0.068 0.000 1.029 62 K CA 0.138 56.403 56.287 -0.036 0.000 1.029 62 K CB -0.270 32.220 32.500 -0.018 0.000 0.814 62 K HN 0.295 nan 8.250 nan 0.000 0.503 63 R N -1.894 118.551 120.500 -0.092 0.000 1.168 63 R HA -0.136 4.204 4.340 0.000 0.000 0.418 63 R C -0.596 175.601 176.300 -0.171 0.000 1.353 63 R CA 0.832 56.834 56.100 -0.163 0.000 1.272 63 R CB -0.837 29.310 30.300 -0.254 0.000 3.598 63 R HN 0.383 nan 8.270 nan 0.000 0.493 64 G N 3.531 112.237 108.800 -0.157 0.000 2.533 64 G HA2 0.555 4.515 3.960 0.000 0.000 0.310 64 G HA3 0.555 4.515 3.960 0.000 0.000 0.310 64 G C -0.204 174.646 174.900 -0.083 0.000 1.266 64 G CA -0.653 44.400 45.100 -0.078 0.000 0.967 64 G HN 0.313 nan 8.290 nan 0.000 0.493 65 F N 1.495 121.445 119.950 -0.000 0.000 1.996 65 F HA 0.163 4.690 4.527 0.000 0.000 0.241 65 F C 1.187 176.986 175.800 -0.002 0.000 1.049 65 F CA 0.682 58.681 58.000 -0.001 0.000 1.222 65 F CB 0.092 39.092 39.000 -0.000 0.000 1.834 65 F HN 0.603 nan 8.300 nan 0.000 0.508 66 N N 0.883 119.758 118.700 0.292 0.000 2.471 66 N HA -0.208 4.532 4.740 0.000 0.000 0.286 66 N C -0.689 174.875 175.510 0.091 0.000 1.327 66 N CA 0.741 53.872 53.050 0.135 0.000 0.657 66 N CB -1.399 37.145 38.487 0.096 0.000 0.901 66 N HN 0.632 nan 8.380 nan 0.000 0.531 67 N N -1.824 116.925 118.700 0.082 0.000 2.036 67 N HA 0.048 4.788 4.740 0.000 0.000 0.228 67 N C -0.387 175.135 175.510 0.020 0.000 1.368 67 N CA -0.116 52.958 53.050 0.040 0.000 0.846 67 N CB 0.460 38.971 38.487 0.039 0.000 1.145 67 N HN 0.183 nan 8.380 nan 0.000 0.502 68 V N 1.300 121.232 119.914 0.029 0.000 3.178 68 V HA 0.158 4.278 4.120 0.000 0.000 0.306 68 V C 2.247 178.342 176.094 0.001 0.000 1.107 68 V CA 0.768 63.077 62.300 0.015 0.000 1.195 68 V CB 0.498 32.330 31.823 0.016 0.000 0.993 68 V HN 0.383 nan 8.190 nan 0.000 0.493 69 G N 1.338 110.135 108.800 -0.005 0.000 2.505 69 G HA2 -0.340 3.620 3.960 0.000 0.000 0.220 69 G HA3 -0.340 3.620 3.960 0.000 0.000 0.220 69 G C 1.346 176.255 174.900 0.014 0.000 1.145 69 G CA 2.110 47.204 45.100 -0.010 0.000 0.761 69 G HN 1.229 nan 8.290 nan 0.000 0.571 70 T N -1.613 112.955 114.554 0.024 0.000 12.282 70 T HA -0.407 3.943 4.350 0.000 0.000 0.404 70 T C 0.755 175.492 174.700 0.061 0.000 1.460 70 T CA 3.800 65.922 62.100 0.037 0.000 2.303 70 T CB -1.504 67.385 68.868 0.035 0.000 2.746 70 T HN 1.647 nan 8.240 nan 0.000 0.738 71 T N -0.265 114.341 114.554 0.087 0.000 3.559 71 T HA 0.479 4.829 4.350 0.000 0.000 0.391 71 T C -0.622 174.204 174.700 0.211 0.000 1.522 71 T CA 0.421 62.604 62.100 0.138 0.000 1.159 71 T CB 0.856 69.777 68.868 0.089 0.000 1.384 71 T HN 1.076 nan 8.240 nan 0.000 0.475 72 Y N 2.702 123.011 120.300 0.014 0.000 2.476 72 Y HA 0.546 5.096 4.550 0.000 0.000 0.261 72 Y C 0.358 176.266 175.900 0.014 0.000 1.077 72 Y CA 0.378 58.487 58.100 0.014 0.000 1.240 72 Y CB -0.082 38.386 38.460 0.013 0.000 1.317 72 Y HN 0.754 nan 8.280 nan 0.000 0.540 73 E N -0.402 119.672 120.200 -0.210 0.000 8.774 73 E HA -0.179 4.171 4.350 0.000 0.000 0.169 73 E C -0.121 176.133 176.600 -0.576 0.000 1.453 73 E CA 1.236 57.460 56.400 -0.293 0.000 2.527 73 E CB -1.117 28.503 29.700 -0.134 0.000 1.274 73 E HN 0.241 nan 8.360 nan 0.000 0.438 74 V N -1.651 118.068 119.914 -0.326 0.000 7.022 74 V HA 0.801 4.921 4.120 0.000 0.000 0.242 74 V C 0.341 176.350 176.094 -0.142 0.000 1.627 74 V CA 0.051 62.189 62.300 -0.269 0.000 0.737 74 V CB 1.173 32.887 31.823 -0.181 0.000 1.827 74 V HN 0.703 nan 8.190 nan 0.000 0.336 75 V N -0.641 119.221 119.914 -0.086 0.000 3.265 75 V HA 0.507 4.627 4.120 0.000 0.000 0.275 75 V C -1.286 174.793 176.094 -0.026 0.000 1.684 75 V CA -0.251 62.020 62.300 -0.049 0.000 1.032 75 V CB 2.285 34.084 31.823 -0.040 0.000 1.250 75 V HN 0.748 nan 8.190 nan 0.000 0.468 76 K N 2.855 123.246 120.400 -0.014 0.000 2.455 76 K HA 0.516 4.836 4.320 0.000 0.000 0.206 76 K C 0.907 177.507 176.600 -0.001 0.000 1.027 76 K CA 0.861 57.147 56.287 -0.001 0.000 1.113 76 K CB -0.288 32.214 32.500 0.003 0.000 0.850 76 K HN 0.828 nan 8.250 nan 0.000 0.503 77 L N -1.129 120.091 121.223 -0.006 0.000 4.596 77 L HA -0.444 3.896 4.340 0.000 0.000 0.380 77 L C -0.857 176.010 176.870 -0.004 0.000 0.745 77 L CA 1.362 56.199 54.840 -0.004 0.000 2.543 77 L CB -1.422 40.638 42.059 0.001 0.000 0.940 77 L HN 0.275 nan 8.230 nan 0.000 0.663 78 S N 0.003 115.700 115.700 -0.004 0.000 3.368 78 S HA -0.176 4.294 4.470 0.000 0.000 0.470 78 S C 0.271 174.867 174.600 -0.005 0.000 0.774 78 S CA 0.983 59.179 58.200 -0.006 0.000 1.368 78 S CB -0.503 62.692 63.200 -0.008 0.000 0.978 78 S HN 0.733 nan 8.310 nan 0.000 0.717 79 Q N -0.060 119.737 119.800 -0.004 0.000 2.015 79 Q HA 0.147 4.487 4.340 0.000 0.000 0.167 79 Q C -0.693 175.305 176.000 -0.002 0.000 0.695 79 Q CA 0.202 56.003 55.803 -0.003 0.000 0.805 79 Q CB 0.099 28.836 28.738 -0.001 0.000 1.201 79 Q HN 0.556 nan 8.270 nan 0.000 0.370 80 L N 2.734 123.958 121.223 0.001 0.000 2.784 80 L HA 0.447 4.787 4.340 0.000 0.000 0.241 80 L C 0.389 177.263 176.870 0.007 0.000 1.352 80 L CA 0.397 55.240 54.840 0.005 0.000 0.911 80 L CB 1.020 43.085 42.059 0.010 0.000 1.227 80 L HN 0.215 nan 8.230 nan 0.000 0.501 81 Q N -0.531 119.264 119.800 -0.008 0.000 2.225 81 Q HA 0.090 4.430 4.340 0.000 0.000 0.230 81 Q C -0.032 175.938 176.000 -0.050 0.000 0.729 81 Q CA 0.179 55.967 55.803 -0.026 0.000 0.918 81 Q CB 1.598 30.323 28.738 -0.023 0.000 1.262 81 Q HN 0.419 nan 8.270 nan 0.000 0.473 82 D N 0.781 121.159 120.400 -0.036 0.000 2.772 82 D HA 0.403 5.043 4.640 0.000 0.000 0.273 82 D C 0.135 176.417 176.300 -0.030 0.000 1.233 82 D CA 0.167 54.143 54.000 -0.039 0.000 0.984 82 D CB -0.079 40.703 40.800 -0.031 0.000 1.000 82 D HN -0.056 nan 8.370 nan 0.000 0.514 83 L N 0.149 121.353 121.223 -0.032 0.000 3.486 83 L HA 0.386 4.726 4.340 0.000 0.000 0.181 83 L C 1.551 178.406 176.870 -0.024 0.000 1.261 83 L CA -0.315 54.512 54.840 -0.022 0.000 0.909 83 L CB -0.170 41.882 42.059 -0.011 0.000 1.742 83 L HN 0.052 nan 8.230 nan 0.000 0.599 84 E N -0.127 120.062 120.200 -0.018 0.000 2.489 84 E HA 0.013 4.363 4.350 0.000 0.000 0.204 84 E C -0.377 176.207 176.600 -0.027 0.000 1.006 84 E CA -0.108 56.284 56.400 -0.014 0.000 0.936 84 E CB 0.593 30.296 29.700 0.006 0.000 1.002 84 E HN 0.384 nan 8.360 nan 0.000 0.488 85 D N 0.414 120.781 120.400 -0.055 0.000 2.450 85 D HA -0.060 4.580 4.640 0.000 0.000 0.247 85 D C 1.002 177.159 176.300 -0.237 0.000 1.162 85 D CA 0.664 54.572 54.000 -0.153 0.000 0.879 85 D CB 1.314 41.995 40.800 -0.199 0.000 1.163 85 D HN 0.072 nan 8.370 nan 0.000 0.472 86 T N 0.265 114.645 114.554 -0.290 0.000 3.146 86 T HA 0.154 4.504 4.350 0.000 0.000 0.235 86 T C 0.454 174.978 174.700 -0.293 0.000 0.985 86 T CA 0.084 62.050 62.100 -0.223 0.000 1.265 86 T CB -0.002 68.809 68.868 -0.096 0.000 0.946 86 T HN 0.361 nan 8.240 nan 0.000 0.418 87 T N 1.995 116.349 114.554 -0.334 0.000 3.160 87 T HA 0.551 4.901 4.350 0.000 0.000 0.344 87 T C -1.181 173.466 174.700 -0.089 0.000 0.981 87 T CA -0.731 61.236 62.100 -0.222 0.000 1.170 87 T CB 0.400 69.234 68.868 -0.058 0.000 1.016 87 T HN 0.556 nan 8.240 nan 0.000 0.492 88 F N -0.838 119.103 119.950 -0.015 0.000 2.991 88 F HA 0.411 4.938 4.527 0.000 0.000 0.315 88 F C -0.753 175.036 175.800 -0.019 0.000 1.263 88 F CA -0.887 57.105 58.000 -0.013 0.000 0.886 88 F CB -0.356 38.622 39.000 -0.037 0.000 1.589 88 F HN 0.202 nan 8.300 nan 0.000 0.488 89 D N 2.370 122.752 120.400 -0.029 0.000 2.957 89 D HA 0.209 4.849 4.640 0.000 0.000 0.352 89 D C 0.290 176.601 176.300 0.017 0.000 1.352 89 D CA -0.125 53.879 54.000 0.006 0.000 0.831 89 D CB 0.623 41.359 40.800 -0.106 0.000 1.147 89 D HN 0.575 nan 8.370 nan 0.000 0.467 90 R N -0.826 119.695 120.500 0.034 0.000 2.553 90 R HA 0.466 4.806 4.340 0.000 0.000 0.263 90 R C 0.144 176.438 176.300 -0.009 0.000 1.066 90 R CA -0.663 55.457 56.100 0.034 0.000 1.135 90 R CB 0.655 30.936 30.300 -0.032 0.000 1.148 90 R HN -0.307 nan 8.270 nan 0.000 0.558 91 D N -0.562 119.806 120.400 -0.053 0.000 3.032 91 D HA 0.110 4.750 4.640 0.000 0.000 0.241 91 D C -0.560 175.648 176.300 -0.154 0.000 1.196 91 D CA 0.362 54.347 54.000 -0.024 0.000 0.927 91 D CB 0.031 40.946 40.800 0.192 0.000 1.129 91 D HN 0.687 nan 8.370 nan 0.000 0.458 92 T N -0.983 113.501 114.554 -0.118 0.000 3.827 92 T HA -0.058 4.292 4.350 0.000 0.000 0.307 92 T C 1.012 175.702 174.700 -0.017 0.000 0.930 92 T CA -0.312 61.733 62.100 -0.092 0.000 1.171 92 T CB -0.373 68.398 68.868 -0.161 0.000 1.092 92 T HN 0.117 nan 8.240 nan 0.000 0.489 93 L N 2.015 123.244 121.223 0.011 0.000 2.341 93 L HA 0.402 4.742 4.340 0.000 0.000 0.214 93 L C 0.820 177.793 176.870 0.172 0.000 1.115 93 L CA 1.197 56.088 54.840 0.085 0.000 0.820 93 L CB -0.197 41.927 42.059 0.109 0.000 0.944 93 L HN 0.252 nan 8.230 nan 0.000 0.452 94 E N 0.763 121.053 120.200 0.150 0.000 2.104 94 E HA 0.411 4.761 4.350 0.000 0.000 0.278 94 E C -0.717 175.991 176.600 0.180 0.000 1.127 94 E CA 0.226 56.752 56.400 0.211 0.000 0.897 94 E CB 0.159 29.941 29.700 0.135 0.000 1.043 94 E HN 0.339 nan 8.360 nan 0.000 0.410 95 A N 5.199 128.175 122.820 0.259 0.000 2.771 95 A HA 0.302 4.622 4.320 0.000 0.000 0.301 95 A C -1.424 176.175 177.584 0.025 0.000 1.194 95 A CA -0.502 51.594 52.037 0.097 0.000 0.837 95 A CB 0.026 19.024 19.000 -0.002 0.000 1.438 95 A HN 0.713 nan 8.150 nan 0.000 0.436 96 Y N 0.307 120.612 120.300 0.007 0.000 2.498 96 Y HA 0.352 4.902 4.550 0.000 0.000 0.278 96 Y C 1.397 177.297 175.900 0.001 0.000 1.148 96 Y CA 0.264 58.362 58.100 -0.003 0.000 1.126 96 Y CB 0.902 39.359 38.460 -0.005 0.000 1.320 96 Y HN 0.548 nan 8.280 nan 0.000 0.538 97 R N 0.951 121.549 120.500 0.164 0.000 2.772 97 R HA 0.376 4.716 4.340 0.000 0.000 0.358 97 R C -1.095 175.241 176.300 0.060 0.000 1.143 97 R CA -0.208 55.946 56.100 0.089 0.000 1.153 97 R CB -0.314 30.034 30.300 0.079 0.000 1.329 97 R HN 0.217 nan 8.270 nan 0.000 0.615 98 L N 0.104 121.357 121.223 0.050 0.000 3.639 98 L HA -0.276 4.064 4.340 0.000 0.000 0.648 98 L C 0.174 177.066 176.870 0.036 0.000 1.130 98 L CA 0.107 54.968 54.840 0.034 0.000 1.057 98 L CB -1.278 40.798 42.059 0.028 0.000 1.428 98 L HN 0.183 nan 8.230 nan 0.000 0.829 99 V N -0.497 119.446 119.914 0.049 0.000 3.058 99 V HA 0.092 4.212 4.120 0.000 0.000 0.233 99 V C 2.115 178.232 176.094 0.039 0.000 1.255 99 V CA 0.840 63.168 62.300 0.047 0.000 1.267 99 V CB -0.039 31.826 31.823 0.070 0.000 1.049 99 V HN 0.757 nan 8.190 nan 0.000 0.486 100 R N 1.455 121.979 120.500 0.041 0.000 2.261 100 R HA -0.112 4.228 4.340 0.000 0.000 0.236 100 R C 0.493 176.804 176.300 0.017 0.000 1.141 100 R CA 0.698 56.812 56.100 0.024 0.000 1.001 100 R CB -0.161 30.149 30.300 0.016 0.000 0.866 100 R HN 0.305 nan 8.270 nan 0.000 0.468 101 R N 2.223 122.735 120.500 0.020 0.000 2.413 101 R HA 0.017 4.357 4.340 0.000 0.000 0.333 101 R C 0.690 177.005 176.300 0.023 0.000 1.074 101 R CA 0.197 56.309 56.100 0.020 0.000 0.982 101 R CB 0.287 30.601 30.300 0.023 0.000 0.981 101 R HN -0.003 nan 8.270 nan 0.000 0.452 102 K N 2.153 122.566 120.400 0.022 0.000 2.879 102 K HA -0.044 4.276 4.320 0.000 0.000 0.324 102 K C 0.974 177.591 176.600 0.028 0.000 1.081 102 K CA 0.007 56.309 56.287 0.025 0.000 1.003 102 K CB -0.002 32.512 32.500 0.022 0.000 0.988 102 K HN 0.575 nan 8.250 nan 0.000 0.446 103 N N -0.341 118.376 118.700 0.028 0.000 3.535 103 N HA -0.287 4.453 4.740 0.000 0.000 0.197 103 N C 0.133 175.662 175.510 0.032 0.000 0.207 103 N CA 1.983 55.050 53.050 0.028 0.000 2.472 103 N CB -1.075 37.429 38.487 0.028 0.000 1.267 103 N HN 0.343 nan 8.380 nan 0.000 0.388 104 R N 3.407 123.929 120.500 0.037 0.000 2.291 104 R HA 0.379 4.719 4.340 0.000 0.000 0.333 104 R C -2.057 174.262 176.300 0.031 0.000 1.082 104 R CA -1.001 55.125 56.100 0.042 0.000 0.948 104 R CB 0.054 30.391 30.300 0.063 0.000 1.009 104 R HN 0.349 nan 8.270 nan 0.000 0.460 105 P HA -0.203 nan 4.420 nan 0.000 0.275 105 P C -0.015 177.287 177.300 0.004 0.000 1.212 105 P CA 0.477 63.587 63.100 0.017 0.000 0.793 105 P CB 0.472 32.181 31.700 0.017 0.000 0.820 106 V N -1.610 118.306 119.914 0.002 0.000 3.398 106 V HA 0.043 4.163 4.120 0.000 0.000 0.298 106 V C 0.603 176.690 176.094 -0.012 0.000 1.496 106 V CA 0.105 62.398 62.300 -0.010 0.000 1.044 106 V CB -0.887 30.937 31.823 0.001 0.000 0.880 106 V HN 0.803 nan 8.190 nan 0.000 0.443 107 K N 0.945 121.341 120.400 -0.006 0.000 2.373 107 K HA -0.288 4.032 4.320 0.000 0.000 0.170 107 K C 0.323 176.919 176.600 -0.007 0.000 1.479 107 K CA 1.974 58.258 56.287 -0.006 0.000 0.737 107 K CB -1.352 31.142 32.500 -0.010 0.000 0.601 107 K HN 0.106 nan 8.250 nan 0.000 0.972 108 L N -2.507 118.711 121.223 -0.009 0.000 3.414 108 L HA 0.364 4.704 4.340 0.000 0.000 0.172 108 L C 0.091 176.954 176.870 -0.011 0.000 1.268 108 L CA -0.263 54.572 54.840 -0.009 0.000 0.871 108 L CB 0.051 42.104 42.059 -0.009 0.000 1.470 108 L HN 0.657 nan 8.230 nan 0.000 0.600 109 L N 0.791 122.008 121.223 -0.011 0.000 3.162 109 L HA -0.131 4.209 4.340 0.000 0.000 0.673 109 L C -0.697 176.166 176.870 -0.011 0.000 1.045 109 L CA 0.804 55.637 54.840 -0.011 0.000 1.297 109 L CB -0.805 41.245 42.059 -0.014 0.000 1.732 109 L HN 0.405 nan 8.230 nan 0.000 0.855 110 A N 2.710 125.524 122.820 -0.009 0.000 2.530 110 A HA 0.912 5.232 4.320 0.000 0.000 0.288 110 A C 0.059 177.638 177.584 -0.008 0.000 1.172 110 A CA 0.208 52.239 52.037 -0.009 0.000 0.733 110 A CB 1.744 20.738 19.000 -0.011 0.000 1.320 110 A HN 0.787 nan 8.150 nan 0.000 0.419 111 S N -1.322 114.373 115.700 -0.008 0.000 2.154 111 S HA 0.696 5.166 4.470 0.000 0.000 0.201 111 S C 0.771 175.367 174.600 -0.007 0.000 1.305 111 S CA 0.650 58.846 58.200 -0.007 0.000 1.238 111 S CB 0.289 63.486 63.200 -0.006 0.000 0.810 111 S HN 1.801 nan 8.310 nan 0.000 0.411 112 G N -1.854 106.942 108.800 -0.007 0.000 2.976 112 G HA2 0.505 4.465 3.960 0.000 0.000 0.276 112 G HA3 0.505 4.465 3.960 0.000 0.000 0.276 112 G C -0.322 174.574 174.900 -0.007 0.000 1.207 112 G CA 0.681 45.777 45.100 -0.007 0.000 0.803 112 G HN 0.558 nan 8.290 nan 0.000 0.572 113 E N -1.306 118.890 120.200 -0.007 0.000 3.979 113 E HA -0.281 4.069 4.350 0.000 0.000 0.208 113 E C 0.523 177.119 176.600 -0.008 0.000 1.230 113 E CA 1.932 58.328 56.400 -0.007 0.000 2.178 113 E CB -0.986 28.710 29.700 -0.006 0.000 1.846 113 E HN 1.274 nan 8.360 nan 0.000 0.311 114 I N 0.224 120.789 120.570 -0.009 0.000 8.479 114 I HA -0.197 3.973 4.170 0.000 0.000 0.126 114 I C 0.779 176.890 176.117 -0.010 0.000 1.851 114 I CA 1.368 62.662 61.300 -0.011 0.000 2.049 114 I CB -1.800 36.192 38.000 -0.013 0.000 3.827 114 I HN 0.318 nan 8.210 nan 0.000 0.173 115 S N 5.585 121.279 115.700 -0.010 0.000 2.540 115 S HA 0.272 4.742 4.470 0.000 0.000 0.218 115 S C 0.782 175.376 174.600 -0.011 0.000 0.977 115 S CA -0.211 57.983 58.200 -0.010 0.000 0.918 115 S CB 0.751 63.946 63.200 -0.008 0.000 0.806 115 S HN 0.527 nan 8.310 nan 0.000 0.496 116 R N 0.521 121.013 120.500 -0.014 0.000 3.176 116 R HA 0.883 5.223 4.340 0.000 0.000 0.247 116 R C -1.072 175.216 176.300 -0.021 0.000 1.382 116 R CA -0.700 55.390 56.100 -0.017 0.000 1.040 116 R CB 0.567 30.857 30.300 -0.018 0.000 1.426 116 R HN 0.085 nan 8.270 nan 0.000 0.485 117 A N -0.058 122.746 122.820 -0.026 0.000 2.610 117 A HA 0.714 5.034 4.320 0.000 0.000 0.291 117 A C -0.896 176.662 177.584 -0.043 0.000 1.086 117 A CA -0.246 51.772 52.037 -0.032 0.000 0.677 117 A CB 1.204 20.188 19.000 -0.027 0.000 1.278 117 A HN 0.553 nan 8.150 nan 0.000 0.414 118 V N -2.672 117.212 119.914 -0.050 0.000 3.065 118 V HA 0.984 5.104 4.120 0.000 0.000 0.312 118 V C -0.328 175.728 176.094 -0.064 0.000 1.412 118 V CA -0.046 62.212 62.300 -0.071 0.000 1.039 118 V CB 1.082 32.849 31.823 -0.093 0.000 1.077 118 V HN 1.790 nan 8.190 nan 0.000 0.473 119 T N -0.208 114.299 114.554 -0.079 0.000 2.971 119 T HA 0.748 5.098 4.350 0.000 0.000 0.304 119 T C -1.660 173.007 174.700 -0.055 0.000 1.038 119 T CA -0.228 61.838 62.100 -0.057 0.000 1.007 119 T CB 1.301 70.140 68.868 -0.049 0.000 1.055 119 T HN 1.185 nan 8.240 nan 0.000 0.451 120 V N 4.968 124.865 119.914 -0.028 0.000 2.841 120 V HA 0.433 4.553 4.120 0.000 0.000 0.310 120 V C -0.197 175.921 176.094 0.039 0.000 1.090 120 V CA -1.081 61.221 62.300 0.002 0.000 0.930 120 V CB 1.932 33.751 31.823 -0.007 0.000 1.014 120 V HN 0.958 nan 8.190 nan 0.000 0.425 121 H N 3.585 122.642 119.070 -0.021 0.000 2.998 121 H HA 0.196 4.752 4.556 0.000 0.000 0.241 121 H C 0.959 176.282 175.328 -0.007 0.000 1.852 121 H CA 0.570 56.612 56.048 -0.010 0.000 1.419 121 H CB 0.973 30.735 29.762 -0.001 0.000 1.793 121 H HN 0.581 nan 8.280 nan 0.000 0.553 122 V N 3.470 123.374 119.914 -0.017 0.000 2.219 122 V HA -0.278 3.842 4.120 0.000 0.000 0.248 122 V C 0.634 176.731 176.094 0.005 0.000 1.053 122 V CA 2.471 64.767 62.300 -0.006 0.000 1.009 122 V CB -0.176 31.627 31.823 -0.035 0.000 0.636 122 V HN 0.955 nan 8.190 nan 0.000 0.445 123 D N 0.163 120.537 120.400 -0.044 0.000 2.751 123 D HA -0.146 4.494 4.640 0.000 0.000 0.233 123 D C -0.069 176.233 176.300 0.003 0.000 1.149 123 D CA 1.088 55.081 54.000 -0.011 0.000 0.682 123 D CB -1.521 39.310 40.800 0.051 0.000 1.068 123 D HN 1.002 nan 8.370 nan 0.000 0.429 124 A N -0.768 122.047 122.820 -0.008 0.000 2.604 124 A HA 0.795 5.115 4.320 0.000 0.000 0.295 124 A C -0.693 176.885 177.584 -0.010 0.000 1.067 124 A CA 0.067 52.101 52.037 -0.004 0.000 0.683 124 A CB 2.071 21.072 19.000 0.001 0.000 1.281 124 A HN 0.614 nan 8.150 nan 0.000 0.407 125 A N 0.896 123.711 122.820 -0.008 0.000 3.339 125 A HA 0.622 4.942 4.320 0.000 0.000 0.219 125 A C 0.263 177.843 177.584 -0.006 0.000 0.974 125 A CA 0.603 52.635 52.037 -0.009 0.000 1.050 125 A CB -0.468 18.526 19.000 -0.010 0.000 1.271 125 A HN 1.718 nan 8.150 nan 0.000 0.565 126 S N -0.075 115.621 115.700 -0.006 0.000 2.587 126 S HA 0.448 4.918 4.470 0.000 0.000 0.260 126 S C 1.303 175.900 174.600 -0.004 0.000 1.353 126 S CA 0.497 58.694 58.200 -0.004 0.000 0.995 126 S CB 0.896 64.093 63.200 -0.005 0.000 0.912 126 S HN 1.436 nan 8.310 nan 0.000 0.568 127 A N 1.903 124.721 122.820 -0.003 0.000 2.387 127 A HA 0.588 4.908 4.320 0.000 0.000 0.234 127 A C 1.639 179.221 177.584 -0.003 0.000 1.253 127 A CA 0.587 52.622 52.037 -0.003 0.000 0.894 127 A CB -0.688 18.311 19.000 -0.001 0.000 0.963 127 A HN 0.913 nan 8.150 nan 0.000 0.508 128 A N 0.469 123.287 122.820 -0.004 0.000 1.843 128 A HA 0.484 4.804 4.320 0.000 0.000 0.213 128 A C 1.696 179.277 177.584 -0.005 0.000 1.239 128 A CA 0.953 52.987 52.037 -0.004 0.000 0.606 128 A CB -0.912 18.085 19.000 -0.005 0.000 0.903 128 A HN 1.085 nan 8.150 nan 0.000 0.455 129 A N 0.496 123.312 122.820 -0.007 0.000 3.026 129 A HA 0.477 4.797 4.320 0.000 0.000 0.272 129 A C 0.944 178.523 177.584 -0.008 0.000 1.782 129 A CA 0.135 52.167 52.037 -0.008 0.000 1.451 129 A CB -1.206 17.788 19.000 -0.010 0.000 1.081 129 A HN 0.700 nan 8.150 nan 0.000 0.611 130 I N -2.804 117.762 120.570 -0.007 0.000 3.790 130 I HA 0.186 4.356 4.170 0.000 0.000 0.305 130 I C 1.318 177.431 176.117 -0.007 0.000 1.253 130 I CA 0.274 61.569 61.300 -0.007 0.000 1.355 130 I CB 0.103 38.100 38.000 -0.005 0.000 1.137 130 I HN 0.201 nan 8.210 nan 0.000 0.435 131 K N 2.204 122.600 120.400 -0.007 0.000 2.476 131 K HA 0.523 4.843 4.320 0.000 0.000 0.196 131 K C 0.031 176.626 176.600 -0.008 0.000 1.025 131 K CA 0.193 56.476 56.287 -0.007 0.000 1.138 131 K CB 0.557 33.054 32.500 -0.006 0.000 0.860 131 K HN 0.417 nan 8.250 nan 0.000 0.515 132 A N 0.437 123.252 122.820 -0.010 0.000 2.495 132 A HA 0.344 4.664 4.320 0.000 0.000 0.297 132 A C -0.354 177.223 177.584 -0.013 0.000 1.036 132 A CA -0.563 51.467 52.037 -0.012 0.000 0.982 132 A CB 1.004 19.997 19.000 -0.012 0.000 1.476 132 A HN -0.024 nan 8.150 nan 0.000 0.393 133 V N 1.541 121.446 119.914 -0.014 0.000 3.943 133 V HA 0.217 4.337 4.120 0.000 0.000 0.279 133 V C 0.639 176.723 176.094 -0.018 0.000 1.780 133 V CA 1.570 63.860 62.300 -0.016 0.000 1.248 133 V CB 0.505 32.319 31.823 -0.014 0.000 0.998 133 V HN 0.909 nan 8.190 nan 0.000 0.350 134 E N -0.020 120.170 120.200 -0.017 0.000 2.583 134 E HA 0.464 4.814 4.350 0.000 0.000 0.204 134 E C 1.806 178.396 176.600 -0.017 0.000 0.860 134 E CA 1.178 57.568 56.400 -0.017 0.000 1.473 134 E CB 0.586 30.277 29.700 -0.015 0.000 1.469 134 E HN 0.439 nan 8.360 nan 0.000 0.788 135 A N 1.171 123.982 122.820 -0.015 0.000 1.948 135 A HA -0.114 4.206 4.320 0.000 0.000 0.220 135 A C 2.305 179.878 177.584 -0.018 0.000 1.177 135 A CA 2.363 54.391 52.037 -0.015 0.000 0.636 135 A CB -0.848 18.144 19.000 -0.013 0.000 0.815 135 A HN 0.339 nan 8.150 nan 0.000 0.449 136 A N -1.812 120.996 122.820 -0.020 0.000 1.935 136 A HA 0.457 4.777 4.320 0.000 0.000 0.214 136 A C 1.551 179.118 177.584 -0.028 0.000 1.178 136 A CA 1.567 53.589 52.037 -0.025 0.000 0.640 136 A CB -0.843 18.142 19.000 -0.026 0.000 0.825 136 A HN 2.219 nan 8.150 nan 0.000 0.447 137 G N -3.330 105.455 108.800 -0.025 0.000 2.570 137 G HA2 0.481 4.441 3.960 0.000 0.000 0.686 137 G HA3 0.481 4.441 3.960 0.000 0.000 0.686 137 G C 0.513 175.396 174.900 -0.029 0.000 1.257 137 G CA -0.014 45.070 45.100 -0.026 0.000 0.846 137 G HN 2.271 nan 8.290 nan 0.000 0.627 138 G N 1.037 109.821 108.800 -0.028 0.000 3.002 138 G HA2 0.494 4.454 3.960 0.000 0.000 0.224 138 G HA3 0.494 4.454 3.960 0.000 0.000 0.224 138 G C 0.652 175.532 174.900 -0.034 0.000 1.013 138 G CA 0.939 46.020 45.100 -0.031 0.000 1.200 138 G HN 2.898 nan 8.290 nan 0.000 0.589 139 R N -1.748 118.732 120.500 -0.033 0.000 3.349 139 R HA -0.231 4.109 4.340 0.000 0.000 0.642 139 R C 0.704 176.984 176.300 -0.034 0.000 0.241 139 R CA 2.100 58.179 56.100 -0.035 0.000 1.971 139 R CB -1.287 28.986 30.300 -0.046 0.000 0.807 139 R HN 1.646 nan 8.270 nan 0.000 0.642 140 V N -1.258 118.633 119.914 -0.037 0.000 3.889 140 V HA 0.161 4.281 4.120 0.000 0.000 0.184 140 V C 0.190 176.260 176.094 -0.041 0.000 1.311 140 V CA 0.845 63.126 62.300 -0.033 0.000 1.277 140 V CB 0.223 32.031 31.823 -0.025 0.000 1.364 140 V HN 0.849 nan 8.190 nan 0.000 0.567 141 V N 4.759 124.648 119.914 -0.042 0.000 5.239 141 V HA -0.183 3.937 4.120 0.000 0.000 0.368 141 V C -0.043 176.025 176.094 -0.043 0.000 0.692 141 V CA 0.576 62.848 62.300 -0.047 0.000 1.396 141 V CB -1.541 30.240 31.823 -0.070 0.000 1.652 141 V HN 0.455 nan 8.190 nan 0.000 0.463 142 L N 8.357 129.563 121.223 -0.029 0.000 2.395 142 L HA 0.468 4.808 4.340 0.000 0.000 0.269 142 L C -0.042 176.816 176.870 -0.020 0.000 1.133 142 L CA -0.622 54.205 54.840 -0.022 0.000 0.812 142 L CB 0.824 42.875 42.059 -0.014 0.000 1.125 142 L HN 0.538 nan 8.230 nan 0.000 0.452 143 P HA 0.228 nan 4.420 nan 0.000 0.211 143 P C 0.062 177.362 177.300 -0.000 0.000 1.028 143 P CA 0.281 63.376 63.100 -0.008 0.000 1.063 143 P CB 2.252 33.949 31.700 -0.006 0.000 0.867 144 E N 0.000 120.202 120.200 0.003 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.403 56.400 0.006 0.000 0.976 144 E CB 0.000 29.706 29.700 0.009 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440