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 2b8p_1_A DATA FIRST_RESID -4 DATA SEQUENCE YKKAGLQRTL VLIKPDAFER SLVAEIMGRI EKKNFKIVSM KFWSKAPRNL DATA SEQUENCE IEQHYKEXXX XXYFNDNCDF MVSGPIISIV YEGTDAISKI RRLQGNILTP DATA SEQUENCE GTIRGDLAND IRENLIHASD SEDSAVDEIS IWFP 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 -4 Y C 0.000 175.899 175.900 -0.001 0.000 1.272 -4 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 -4 Y CB 0.000 38.463 38.460 0.004 0.000 1.050 -3 K N 1.461 121.880 120.400 0.031 0.000 2.052 -3 K HA -0.292 4.028 4.320 0.000 0.000 0.215 -3 K C 1.439 177.947 176.600 -0.154 0.000 1.053 -3 K CA 2.019 58.273 56.287 -0.055 0.000 0.934 -3 K CB -0.170 32.308 32.500 -0.037 0.000 0.717 -3 K HN 0.309 nan 8.250 nan 0.000 0.450 -2 K N 1.084 121.329 120.400 -0.260 0.000 2.127 -2 K HA -0.273 4.047 4.320 0.000 0.000 0.222 -2 K C 1.368 177.834 176.600 -0.224 0.000 1.034 -2 K CA 1.734 57.835 56.287 -0.310 0.000 0.955 -2 K CB -1.872 30.332 32.500 -0.492 0.000 0.786 -2 K HN 0.537 nan 8.250 nan 0.000 0.465 -1 A N 1.681 124.373 122.820 -0.213 0.000 2.603 -1 A HA 0.149 4.469 4.320 0.000 0.000 0.228 -1 A C 0.903 178.460 177.584 -0.044 0.000 1.118 -1 A CA 1.385 53.365 52.037 -0.095 0.000 0.921 -1 A CB -0.245 18.718 19.000 -0.061 0.000 0.938 -1 A HN 0.650 nan 8.150 nan 0.000 0.475 0 G N -1.057 107.747 108.800 0.007 0.000 2.976 0 G HA2 0.530 4.490 3.960 0.000 0.000 0.276 0 G HA3 0.530 4.490 3.960 0.000 0.000 0.276 0 G C -0.125 174.796 174.900 0.034 0.000 1.207 0 G CA 0.095 45.211 45.100 0.027 0.000 0.803 0 G HN 1.525 nan 8.290 nan 0.000 0.572 1 L N -0.610 120.640 121.223 0.046 0.000 2.906 1 L HA 0.590 4.930 4.340 0.000 0.000 0.255 1 L C 0.242 177.138 176.870 0.043 0.000 1.166 1 L CA 0.232 55.094 54.840 0.037 0.000 0.977 1 L CB 0.214 42.291 42.059 0.030 0.000 1.313 1 L HN 0.529 nan 8.230 nan 0.000 0.549 2 Q N 0.116 119.951 119.800 0.058 0.000 2.377 2 Q HA 0.524 4.864 4.340 0.000 0.000 0.279 2 Q C -1.436 174.592 176.000 0.047 0.000 1.049 2 Q CA -0.854 54.978 55.803 0.048 0.000 0.825 2 Q CB 2.023 30.788 28.738 0.046 0.000 1.401 2 Q HN 0.088 nan 8.270 nan 0.000 0.404 3 R N 1.038 121.557 120.500 0.031 0.000 2.480 3 R HA 0.635 4.975 4.340 0.000 0.000 0.306 3 R C -1.570 174.743 176.300 0.022 0.000 0.958 3 R CA -0.072 56.045 56.100 0.027 0.000 0.861 3 R CB 2.147 32.462 30.300 0.025 0.000 1.171 3 R HN 0.592 nan 8.270 nan 0.000 0.445 4 T N 3.087 117.653 114.554 0.020 0.000 2.906 4 T HA 0.572 4.922 4.350 0.000 0.000 0.295 4 T C -1.611 173.129 174.700 0.067 0.000 1.075 4 T CA -0.718 61.395 62.100 0.022 0.000 1.005 4 T CB 0.933 69.775 68.868 -0.044 0.000 1.136 4 T HN 0.408 nan 8.240 nan 0.000 0.498 5 L N 4.326 125.602 121.223 0.090 0.000 2.295 5 L HA 0.833 5.173 4.340 0.000 0.000 0.285 5 L C -1.213 175.717 176.870 0.100 0.000 1.035 5 L CA -0.309 54.614 54.840 0.138 0.000 0.806 5 L CB 1.374 43.564 42.059 0.218 0.000 1.214 5 L HN 0.494 nan 8.230 nan 0.000 0.426 6 V N 6.137 126.121 119.914 0.117 0.000 2.604 6 V HA 0.504 4.624 4.120 0.000 0.000 0.305 6 V C -0.411 175.702 176.094 0.031 0.000 1.043 6 V CA -0.595 61.760 62.300 0.092 0.000 0.888 6 V CB 1.956 33.921 31.823 0.236 0.000 0.995 6 V HN 0.604 nan 8.190 nan 0.000 0.429 7 L N 5.313 126.544 121.223 0.013 0.000 2.349 7 L HA 0.592 4.932 4.340 0.000 0.000 0.278 7 L C -0.729 176.160 176.870 0.032 0.000 0.996 7 L CA -0.409 54.379 54.840 -0.087 0.000 0.825 7 L CB 1.965 43.877 42.059 -0.244 0.000 1.243 7 L HN 0.483 nan 8.230 nan 0.000 0.412 8 I N 4.040 124.652 120.570 0.071 0.000 2.291 8 I HA 0.220 4.390 4.170 0.000 0.000 0.290 8 I C 0.210 176.439 176.117 0.186 0.000 1.050 8 I CA -0.582 60.787 61.300 0.115 0.000 1.245 8 I CB 0.879 38.938 38.000 0.097 0.000 1.405 8 I HN 0.547 nan 8.210 nan 0.000 0.478 9 K N 7.088 127.581 120.400 0.156 0.000 2.219 9 K HA 0.157 4.477 4.320 0.000 0.000 0.258 9 K C -1.627 175.122 176.600 0.248 0.000 1.008 9 K CA -1.276 55.097 56.287 0.144 0.000 0.928 9 K CB 0.328 32.953 32.500 0.209 0.000 0.983 9 K HN 0.207 nan 8.250 nan 0.000 0.484 10 P HA -0.262 nan 4.420 nan 0.000 0.216 10 P C 0.631 178.095 177.300 0.274 0.000 1.154 10 P CA 1.581 64.741 63.100 0.101 0.000 0.865 10 P CB 0.047 31.573 31.700 -0.290 0.000 0.789 11 D N -0.181 120.422 120.400 0.338 0.000 2.149 11 D HA -0.172 4.468 4.640 0.000 0.000 0.198 11 D C 1.809 178.239 176.300 0.217 0.000 0.990 11 D CA 1.704 55.896 54.000 0.320 0.000 0.839 11 D CB -1.182 39.827 40.800 0.348 0.000 0.948 11 D HN 0.138 nan 8.370 nan 0.000 0.460 12 A N 0.278 123.211 122.820 0.190 0.000 1.908 12 A HA -0.115 4.206 4.320 0.000 0.000 0.218 12 A C 2.151 179.733 177.584 -0.003 0.000 1.181 12 A CA 1.238 53.303 52.037 0.047 0.000 0.627 12 A CB -1.143 17.830 19.000 -0.045 0.000 0.818 12 A HN 0.221 nan 8.150 nan 0.000 0.445 13 F N -0.401 119.600 119.950 0.085 0.000 2.146 13 F HA -0.088 4.439 4.527 0.000 0.000 0.298 13 F C 2.381 178.224 175.800 0.072 0.000 1.096 13 F CA 1.681 59.731 58.000 0.084 0.000 1.275 13 F CB -0.322 38.738 39.000 0.099 0.000 1.008 13 F HN 0.356 nan 8.300 nan 0.000 0.480 14 E N 0.378 120.738 120.200 0.266 0.000 2.150 14 E HA -0.161 4.189 4.350 0.000 0.000 0.193 14 E C 1.797 178.467 176.600 0.116 0.000 0.985 14 E CA 0.937 57.440 56.400 0.170 0.000 0.814 14 E CB 0.030 29.821 29.700 0.152 0.000 0.752 14 E HN 0.324 nan 8.360 nan 0.000 0.466 15 R N -0.260 120.300 120.500 0.099 0.000 2.334 15 R HA 0.171 4.511 4.340 0.000 0.000 0.220 15 R C 0.023 176.345 176.300 0.037 0.000 0.917 15 R CA 0.466 56.602 56.100 0.061 0.000 1.073 15 R CB 0.496 30.828 30.300 0.053 0.000 1.056 15 R HN -0.043 nan 8.270 nan 0.000 0.506 16 S N 0.590 116.313 115.700 0.037 0.000 3.682 16 S HA -0.134 4.336 4.470 0.000 0.000 0.354 16 S C 0.405 174.989 174.600 -0.026 0.000 1.034 16 S CA 0.461 58.664 58.200 0.006 0.000 1.084 16 S CB -1.270 61.942 63.200 0.021 0.000 0.903 16 S HN 0.398 nan 8.310 nan 0.000 0.470 17 L N -0.628 120.564 121.223 -0.052 0.000 2.808 17 L HA 0.183 4.523 4.340 0.000 0.000 0.246 17 L C 1.886 178.696 176.870 -0.100 0.000 1.153 17 L CA -0.071 54.736 54.840 -0.054 0.000 0.956 17 L CB 0.242 42.286 42.059 -0.025 0.000 1.270 17 L HN 0.311 nan 8.230 nan 0.000 0.528 18 V N 0.748 120.547 119.914 -0.192 0.000 2.252 18 V HA -0.369 3.751 4.120 0.000 0.000 0.249 18 V C 2.755 178.777 176.094 -0.120 0.000 1.056 18 V CA 2.345 64.490 62.300 -0.259 0.000 1.022 18 V CB -0.735 30.808 31.823 -0.466 0.000 0.641 18 V HN 0.571 nan 8.190 nan 0.000 0.445 19 A N -0.008 122.762 122.820 -0.083 0.000 1.877 19 A HA -0.268 4.052 4.320 0.000 0.000 0.216 19 A C 2.195 179.767 177.584 -0.019 0.000 1.186 19 A CA 2.087 54.104 52.037 -0.034 0.000 0.620 19 A CB -0.633 18.353 19.000 -0.023 0.000 0.822 19 A HN 0.604 nan 8.150 nan 0.000 0.443 20 E N 0.596 120.781 120.200 -0.025 0.000 2.086 20 E HA -0.219 4.131 4.350 0.000 0.000 0.200 20 E C 1.658 178.250 176.600 -0.014 0.000 1.012 20 E CA 2.067 58.457 56.400 -0.016 0.000 0.812 20 E CB -0.520 29.170 29.700 -0.017 0.000 0.743 20 E HN 0.642 nan 8.360 nan 0.000 0.453 21 I N -0.250 120.307 120.570 -0.022 0.000 2.142 21 I HA -0.283 3.887 4.170 0.000 0.000 0.240 21 I C 2.671 178.786 176.117 -0.003 0.000 1.078 21 I CA 1.532 62.822 61.300 -0.016 0.000 1.343 21 I CB -0.327 37.661 38.000 -0.021 0.000 1.046 21 I HN 0.207 nan 8.210 nan 0.000 0.405 22 M N 0.338 119.949 119.600 0.018 0.000 2.213 22 M HA -0.122 4.358 4.480 0.000 0.000 0.263 22 M C 2.306 178.638 176.300 0.054 0.000 1.062 22 M CA 1.777 57.117 55.300 0.068 0.000 1.105 22 M CB -0.749 31.906 32.600 0.093 0.000 1.385 22 M HN 0.392 nan 8.290 nan 0.000 0.417 23 G N 0.448 109.266 108.800 0.029 0.000 2.418 23 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 23 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 23 G C 1.626 176.536 174.900 0.016 0.000 1.158 23 G CA 0.524 45.639 45.100 0.026 0.000 0.771 23 G HN 0.398 nan 8.290 nan 0.000 0.545 24 R N -0.072 120.428 120.500 -0.000 0.000 2.096 24 R HA 0.019 4.359 4.340 0.000 0.000 0.235 24 R C 2.540 178.833 176.300 -0.011 0.000 1.127 24 R CA 1.161 57.256 56.100 -0.009 0.000 0.968 24 R CB -0.403 29.886 30.300 -0.019 0.000 0.861 24 R HN 0.411 nan 8.270 nan 0.000 0.440 25 I N 0.445 120.989 120.570 -0.044 0.000 2.286 25 I HA -0.207 3.963 4.170 0.000 0.000 0.245 25 I C 2.614 178.751 176.117 0.034 0.000 1.104 25 I CA 1.132 62.381 61.300 -0.084 0.000 1.397 25 I CB -0.344 37.416 38.000 -0.400 0.000 1.072 25 I HN 0.239 nan 8.210 nan 0.000 0.417 26 E N 1.846 122.081 120.200 0.058 0.000 2.110 26 E HA -0.240 4.110 4.350 0.000 0.000 0.193 26 E C 2.052 178.678 176.600 0.043 0.000 0.988 26 E CA 1.278 57.736 56.400 0.096 0.000 0.804 26 E CB 0.107 29.875 29.700 0.113 0.000 0.745 26 E HN 0.378 nan 8.360 nan 0.000 0.458 27 K N 0.149 120.563 120.400 0.023 0.000 2.283 27 K HA -0.126 4.194 4.320 0.000 0.000 0.202 27 K C 1.911 178.493 176.600 -0.030 0.000 1.048 27 K CA 0.913 57.199 56.287 -0.001 0.000 0.948 27 K CB 0.032 32.532 32.500 0.000 0.000 0.742 27 K HN -0.106 nan 8.250 nan 0.000 0.458 28 K N 1.294 121.681 120.400 -0.022 0.000 2.487 28 K HA -0.029 4.291 4.320 0.000 0.000 0.192 28 K C 0.044 176.480 176.600 -0.273 0.000 1.027 28 K CA 0.355 56.598 56.287 -0.074 0.000 1.054 28 K CB -0.318 32.226 32.500 0.073 0.000 0.824 28 K HN 0.152 nan 8.250 nan 0.000 0.510 29 N N -0.522 118.062 118.700 -0.194 0.000 2.815 29 N HA -0.196 4.544 4.740 0.000 0.000 0.249 29 N C -1.259 174.029 175.510 -0.371 0.000 1.114 29 N CA 0.016 52.916 53.050 -0.249 0.000 0.717 29 N CB -1.143 37.187 38.487 -0.262 0.000 1.074 29 N HN 0.091 nan 8.380 nan 0.000 0.555 30 F N 1.733 121.649 119.950 -0.056 0.000 2.385 30 F HA 0.306 4.833 4.527 0.000 0.000 0.336 30 F C 1.060 176.877 175.800 0.028 0.000 1.100 30 F CA -0.318 57.667 58.000 -0.025 0.000 1.116 30 F CB 0.925 39.901 39.000 -0.041 0.000 1.166 30 F HN -0.027 nan 8.300 nan 0.000 0.511 31 K N 2.714 123.189 120.400 0.125 0.000 2.118 31 K HA 0.689 5.009 4.320 0.000 0.000 0.254 31 K C -1.029 175.645 176.600 0.123 0.000 0.961 31 K CA -0.677 55.567 56.287 -0.072 0.000 0.876 31 K CB 1.653 33.753 32.500 -0.666 0.000 1.077 31 K HN 0.525 nan 8.250 nan 0.000 0.440 32 I N 2.849 123.506 120.570 0.145 0.000 2.371 32 I HA 0.011 4.182 4.170 0.000 0.000 0.290 32 I C 0.693 176.812 176.117 0.004 0.000 1.028 32 I CA -0.563 60.710 61.300 -0.046 0.000 1.345 32 I CB 1.560 39.541 38.000 -0.032 0.000 1.407 32 I HN 0.540 nan 8.210 nan 0.000 0.501 33 V N 3.927 123.769 119.914 -0.120 0.000 2.627 33 V HA 0.096 4.217 4.120 0.000 0.000 0.239 33 V C 0.615 176.606 176.094 -0.173 0.000 1.077 33 V CA 0.927 63.169 62.300 -0.098 0.000 1.103 33 V CB 0.523 32.278 31.823 -0.114 0.000 0.802 33 V HN 0.742 nan 8.190 nan 0.000 0.482 34 S N 0.194 115.693 115.700 -0.336 0.000 2.570 34 S HA 0.805 5.275 4.470 0.000 0.000 0.286 34 S C -0.727 173.626 174.600 -0.412 0.000 1.099 34 S CA -0.348 57.576 58.200 -0.461 0.000 0.913 34 S CB 2.535 65.164 63.200 -0.951 0.000 1.085 34 S HN 0.324 nan 8.310 nan 0.000 0.480 35 M N 2.188 121.717 119.600 -0.118 0.000 2.413 35 M HA 0.537 5.017 4.480 0.000 0.000 0.287 35 M C -2.320 174.160 176.300 0.300 0.000 1.186 35 M CA -0.333 55.037 55.300 0.118 0.000 0.927 35 M CB 1.943 34.565 32.600 0.036 0.000 1.715 35 M HN 0.679 nan 8.290 nan 0.000 0.478 36 K N 3.386 124.006 120.400 0.368 0.000 2.553 36 K HA 0.448 4.769 4.320 0.000 0.000 0.250 36 K C -2.275 174.335 176.600 0.016 0.000 0.953 36 K CA -0.531 55.817 56.287 0.103 0.000 0.800 36 K CB 2.004 34.496 32.500 -0.013 0.000 1.243 36 K HN 0.627 nan 8.250 nan 0.000 0.435 37 F N 4.045 123.854 119.950 -0.236 0.000 2.421 37 F HA 0.604 5.131 4.527 0.000 0.000 0.337 37 F C -1.585 174.050 175.800 -0.275 0.000 1.105 37 F CA -0.416 57.526 58.000 -0.098 0.000 1.049 37 F CB 0.764 39.758 39.000 -0.010 0.000 1.139 37 F HN 0.444 nan 8.300 nan 0.000 0.479 38 W N 4.744 125.476 121.300 -0.946 0.000 2.619 38 W HA 0.345 5.005 4.660 0.000 0.000 0.327 38 W C 0.891 176.742 176.519 -1.114 0.000 1.027 38 W CA -0.688 56.204 57.345 -0.755 0.000 1.233 38 W CB 1.490 30.756 29.460 -0.324 0.000 1.370 38 W HN 0.610 nan 8.180 nan 0.000 0.453 39 S N 1.426 116.760 115.700 -0.609 0.000 2.442 39 S HA -0.058 4.412 4.470 0.000 0.000 0.236 39 S C 0.516 174.965 174.600 -0.252 0.000 1.007 39 S CA 0.872 58.848 58.200 -0.373 0.000 0.965 39 S CB -0.064 63.097 63.200 -0.065 0.000 0.773 39 S HN 0.508 nan 8.310 nan 0.000 0.504 40 K N 0.670 120.972 120.400 -0.162 0.000 2.659 40 K HA 0.448 4.768 4.320 0.000 0.000 0.308 40 K C -0.735 175.810 176.600 -0.091 0.000 1.342 40 K CA 0.226 56.433 56.287 -0.134 0.000 1.052 40 K CB 1.117 33.555 32.500 -0.103 0.000 1.416 40 K HN 0.330 nan 8.250 nan 0.000 0.524 41 A N 2.837 125.566 122.820 -0.153 0.000 2.613 41 A HA 0.103 4.423 4.320 0.000 0.000 0.230 41 A C -2.140 175.264 177.584 -0.301 0.000 1.051 41 A CA -0.148 51.669 52.037 -0.367 0.000 0.754 41 A CB -0.477 18.234 19.000 -0.480 0.000 0.979 41 A HN 0.273 nan 8.150 nan 0.000 0.510 42 P HA 0.135 nan 4.420 nan 0.000 0.268 42 P C 0.839 177.991 177.300 -0.247 0.000 1.204 42 P CA -0.174 62.776 63.100 -0.249 0.000 0.768 42 P CB 0.586 32.135 31.700 -0.252 0.000 0.842 43 R N 4.671 125.076 120.500 -0.159 0.000 2.103 43 R HA -0.242 4.098 4.340 0.000 0.000 0.242 43 R C 1.816 178.039 176.300 -0.129 0.000 1.142 43 R CA 2.307 58.331 56.100 -0.125 0.000 0.960 43 R CB -1.167 29.085 30.300 -0.079 0.000 0.858 43 R HN 0.574 nan 8.270 nan 0.000 0.439 44 N N -0.667 117.947 118.700 -0.143 0.000 2.005 44 N HA -0.245 4.495 4.740 0.000 0.000 0.199 44 N C 1.406 176.794 175.510 -0.203 0.000 1.054 44 N CA 1.984 54.947 53.050 -0.145 0.000 0.864 44 N CB -0.153 38.242 38.487 -0.153 0.000 1.063 44 N HN 0.138 nan 8.380 nan 0.000 0.428 45 L N 1.237 122.240 121.223 -0.368 0.000 2.043 45 L HA -0.186 4.154 4.340 0.000 0.000 0.212 45 L C 2.298 178.925 176.870 -0.405 0.000 1.075 45 L CA 1.156 55.642 54.840 -0.591 0.000 0.752 45 L CB -0.724 40.656 42.059 -1.133 0.000 0.891 45 L HN 0.437 nan 8.230 nan 0.000 0.432 46 I N -0.497 119.925 120.570 -0.247 0.000 2.286 46 I HA -0.256 3.914 4.170 0.000 0.000 0.248 46 I C 2.463 178.667 176.117 0.144 0.000 1.115 46 I CA 1.348 62.648 61.300 0.000 0.000 1.392 46 I CB -1.005 36.946 38.000 -0.081 0.000 1.065 46 I HN 0.450 nan 8.210 nan 0.000 0.418 47 E N 0.436 120.695 120.200 0.098 0.000 2.047 47 E HA -0.223 4.127 4.350 0.000 0.000 0.191 47 E C 2.182 178.938 176.600 0.260 0.000 0.987 47 E CA 1.019 57.600 56.400 0.302 0.000 0.799 47 E CB -0.120 29.698 29.700 0.196 0.000 0.752 47 E HN 0.597 nan 8.360 nan 0.000 0.449 48 Q N -0.171 119.673 119.800 0.073 0.000 2.084 48 Q HA -0.218 4.123 4.340 0.000 0.000 0.202 48 Q C 2.101 178.132 176.000 0.053 0.000 0.978 48 Q CA 1.554 57.365 55.803 0.014 0.000 0.844 48 Q CB -0.339 28.343 28.738 -0.093 0.000 0.898 48 Q HN 0.416 nan 8.270 nan 0.000 0.426 49 H N -0.162 118.901 119.070 -0.012 0.000 2.267 49 H HA -0.181 4.375 4.556 0.000 0.000 0.297 49 H C 0.809 176.072 175.328 -0.108 0.000 1.080 49 H CA 1.843 57.876 56.048 -0.025 0.000 1.278 49 H CB 0.020 29.840 29.762 0.096 0.000 1.365 49 H HN 0.223 nan 8.280 nan 0.000 0.489 50 Y N 0.462 120.931 120.300 0.283 0.000 2.470 50 Y HA 0.127 4.677 4.550 0.000 0.000 0.284 50 Y C 0.688 176.811 175.900 0.373 0.000 1.188 50 Y CA -0.120 58.138 58.100 0.264 0.000 1.269 50 Y CB -0.021 38.533 38.460 0.157 0.000 1.094 50 Y HN 0.059 nan 8.280 nan 0.000 0.518 51 K N 2.696 123.290 120.400 0.323 0.000 2.036 51 K HA -0.057 4.263 4.320 0.000 0.000 0.246 51 K C -0.513 176.103 176.600 0.026 0.000 1.148 51 K CA 0.786 57.141 56.287 0.113 0.000 1.200 51 K CB -0.433 32.077 32.500 0.017 0.000 0.964 51 K HN 0.444 nan 8.250 nan 0.000 0.364 59 F N 3.939 123.643 119.950 -0.410 0.000 2.069 59 F HA -0.174 4.353 4.527 0.000 0.000 0.298 59 F C 2.066 177.777 175.800 -0.148 0.000 1.113 59 F CA 2.775 60.563 58.000 -0.352 0.000 1.214 59 F CB -0.243 38.611 39.000 -0.244 0.000 0.978 59 F HN 0.292 nan 8.300 nan 0.000 0.474 60 N N -0.188 118.574 118.700 0.103 0.000 2.272 60 N HA -0.224 4.516 4.740 0.000 0.000 0.185 60 N C 1.275 176.753 175.510 -0.054 0.000 1.014 60 N CA 1.857 54.920 53.050 0.021 0.000 0.870 60 N CB -1.055 37.498 38.487 0.109 0.000 0.975 60 N HN 0.416 nan 8.380 nan 0.000 0.433 61 D N 0.021 120.421 120.400 -0.000 0.000 2.097 61 D HA -0.106 4.534 4.640 0.000 0.000 0.197 61 D C 1.680 177.971 176.300 -0.015 0.000 0.984 61 D CA 0.974 54.989 54.000 0.025 0.000 0.826 61 D CB -0.328 40.530 40.800 0.097 0.000 0.973 61 D HN 0.474 nan 8.370 nan 0.000 0.460 62 N N -0.793 117.869 118.700 -0.062 0.000 2.142 62 N HA -0.148 4.592 4.740 0.000 0.000 0.186 62 N C 1.545 176.924 175.510 -0.219 0.000 1.023 62 N CA 0.940 53.922 53.050 -0.113 0.000 0.852 62 N CB -0.067 38.297 38.487 -0.206 0.000 0.998 62 N HN 0.208 nan 8.380 nan 0.000 0.424 63 C N 1.148 120.205 119.300 -0.405 0.000 2.403 63 C HA -0.099 4.361 4.460 0.000 0.000 0.277 63 C C 2.142 177.010 174.990 -0.204 0.000 1.248 63 C CA 0.501 59.280 59.018 -0.398 0.000 1.762 63 C CB -1.044 26.420 27.740 -0.460 0.000 2.014 63 C HN 0.549 nan 8.230 nan 0.000 0.486 64 D N -0.267 120.063 120.400 -0.118 0.000 2.117 64 D HA -0.133 4.507 4.640 0.000 0.000 0.197 64 D C 1.767 178.050 176.300 -0.028 0.000 0.987 64 D CA 1.206 55.173 54.000 -0.056 0.000 0.829 64 D CB -0.513 40.280 40.800 -0.012 0.000 0.961 64 D HN 0.607 nan 8.370 nan 0.000 0.460 65 F N 1.109 120.986 119.950 -0.121 0.000 2.102 65 F HA -0.170 4.357 4.527 0.000 0.000 0.298 65 F C 2.128 177.867 175.800 -0.101 0.000 1.105 65 F CA 1.053 58.996 58.000 -0.095 0.000 1.239 65 F CB -0.059 38.886 39.000 -0.092 0.000 0.991 65 F HN -0.216 nan 8.300 nan 0.000 0.474 66 M N 0.246 119.594 119.600 -0.419 0.000 2.549 66 M HA -0.059 4.421 4.480 0.000 0.000 0.260 66 M C 1.577 177.665 176.300 -0.353 0.000 1.076 66 M CA 0.738 55.749 55.300 -0.482 0.000 1.090 66 M CB -0.822 31.606 32.600 -0.286 0.000 1.418 66 M HN 0.167 nan 8.290 nan 0.000 0.486 67 V N -1.274 118.474 119.914 -0.277 0.000 3.621 67 V HA -0.029 4.091 4.120 0.000 0.000 0.263 67 V C 2.133 178.116 176.094 -0.185 0.000 1.272 67 V CA 0.900 63.077 62.300 -0.206 0.000 1.080 67 V CB -0.179 31.553 31.823 -0.152 0.000 0.816 67 V HN 0.458 nan 8.190 nan 0.000 0.451 68 S N 1.821 117.404 115.700 -0.195 0.000 2.436 68 S HA -0.011 4.459 4.470 0.000 0.000 0.215 68 S C 1.401 175.912 174.600 -0.147 0.000 1.047 68 S CA 1.116 59.237 58.200 -0.132 0.000 1.086 68 S CB -1.047 62.104 63.200 -0.081 0.000 1.072 68 S HN 0.552 nan 8.310 nan 0.000 0.411 69 G N 2.417 111.107 108.800 -0.183 0.000 2.525 69 G HA2 0.554 4.514 3.960 0.000 0.000 0.287 69 G HA3 0.554 4.514 3.960 0.000 0.000 0.287 69 G C -2.681 172.060 174.900 -0.266 0.000 1.350 69 G CA -1.503 43.493 45.100 -0.174 0.000 1.039 69 G HN 0.507 nan 8.290 nan 0.000 0.513 70 P HA 0.392 nan 4.420 nan 0.000 0.276 70 P C -0.785 176.193 177.300 -0.537 0.000 1.252 70 P CA -0.073 62.683 63.100 -0.574 0.000 0.802 70 P CB 1.512 32.736 31.700 -0.793 0.000 1.035 71 I N -2.179 118.182 120.570 -0.347 0.000 3.095 71 I HA 0.625 4.795 4.170 0.000 0.000 0.310 71 I C -1.214 175.049 176.117 0.243 0.000 1.196 71 I CA -1.260 60.062 61.300 0.037 0.000 0.985 71 I CB 2.088 40.048 38.000 -0.067 0.000 1.250 71 I HN 0.136 nan 8.210 nan 0.000 0.446 72 I N 2.962 123.760 120.570 0.380 0.000 2.478 72 I HA 0.474 4.644 4.170 0.000 0.000 0.287 72 I C -0.533 175.722 176.117 0.231 0.000 1.042 72 I CA -0.505 61.038 61.300 0.406 0.000 1.067 72 I CB 2.256 40.536 38.000 0.467 0.000 1.233 72 I HN 0.824 nan 8.210 nan 0.000 0.431 73 S N 7.159 123.025 115.700 0.276 0.000 2.489 73 S HA 0.828 5.298 4.470 0.000 0.000 0.291 73 S C -0.662 174.153 174.600 0.359 0.000 1.151 73 S CA -0.621 57.674 58.200 0.157 0.000 1.082 73 S CB 1.565 64.797 63.200 0.053 0.000 1.019 73 S HN 0.466 nan 8.310 nan 0.000 0.492 74 I N 1.901 122.599 120.570 0.214 0.000 2.686 74 I HA 0.402 4.572 4.170 0.000 0.000 0.295 74 I C -1.177 174.861 176.117 -0.131 0.000 1.114 74 I CA -1.239 60.052 61.300 -0.015 0.000 1.038 74 I CB 2.503 40.377 38.000 -0.211 0.000 1.238 74 I HN 0.404 nan 8.210 nan 0.000 0.420 75 V N 5.673 125.365 119.914 -0.370 0.000 2.334 75 V HA 0.341 4.461 4.120 0.000 0.000 0.281 75 V C -0.812 175.083 176.094 -0.332 0.000 1.016 75 V CA -0.511 61.615 62.300 -0.289 0.000 0.832 75 V CB 0.665 32.254 31.823 -0.391 0.000 0.999 75 V HN 0.419 nan 8.190 nan 0.000 0.439 76 Y N 2.776 123.036 120.300 -0.068 0.000 2.352 76 Y HA 0.538 5.088 4.550 0.000 0.000 0.326 76 Y C 0.497 176.373 175.900 -0.041 0.000 1.166 76 Y CA -0.314 57.751 58.100 -0.059 0.000 1.182 76 Y CB 1.482 39.856 38.460 -0.143 0.000 1.216 76 Y HN 0.623 nan 8.280 nan 0.000 0.474 77 E N 1.507 121.831 120.200 0.207 0.000 2.234 77 E HA 0.708 5.058 4.350 0.000 0.000 0.266 77 E C -0.752 176.031 176.600 0.305 0.000 0.877 77 E CA -0.605 55.894 56.400 0.165 0.000 0.758 77 E CB 1.602 31.344 29.700 0.069 0.000 1.170 77 E HN 0.859 nan 8.360 nan 0.000 0.415 78 G N 1.512 110.493 108.800 0.301 0.000 2.356 78 G HA2 0.164 4.125 3.960 0.000 0.000 0.294 78 G HA3 0.164 4.125 3.960 0.000 0.000 0.294 78 G C -1.097 173.961 174.900 0.264 0.000 1.423 78 G CA -0.791 44.511 45.100 0.338 0.000 0.806 78 G HN 0.370 nan 8.290 nan 0.000 0.527 79 T N 1.269 115.921 114.554 0.164 0.000 2.799 79 T HA 0.380 4.730 4.350 0.000 0.000 0.296 79 T C 0.608 175.408 174.700 0.167 0.000 0.947 79 T CA 1.513 63.680 62.100 0.112 0.000 1.141 79 T CB 0.848 69.739 68.868 0.039 0.000 0.891 79 T HN 1.040 nan 8.240 nan 0.000 0.533 80 D N 1.869 122.336 120.400 0.112 0.000 2.911 80 D HA -0.255 4.386 4.640 0.000 0.000 0.227 80 D C 1.258 177.612 176.300 0.090 0.000 1.164 80 D CA 0.857 54.908 54.000 0.086 0.000 0.782 80 D CB -1.117 39.729 40.800 0.077 0.000 1.094 80 D HN 0.673 nan 8.370 nan 0.000 0.425 81 A N 0.043 122.918 122.820 0.092 0.000 1.892 81 A HA -0.209 4.111 4.320 0.000 0.000 0.218 81 A C 2.514 179.945 177.584 -0.255 0.000 1.188 81 A CA 1.815 53.750 52.037 -0.170 0.000 0.631 81 A CB -0.611 18.300 19.000 -0.149 0.000 0.822 81 A HN 0.555 nan 8.150 nan 0.000 0.447 82 I N -0.926 119.574 120.570 -0.116 0.000 2.091 82 I HA -0.285 3.885 4.170 0.000 0.000 0.239 82 I C 2.887 178.944 176.117 -0.100 0.000 1.061 82 I CA 1.831 63.071 61.300 -0.100 0.000 1.317 82 I CB -0.520 37.455 38.000 -0.042 0.000 1.031 82 I HN 0.445 nan 8.210 nan 0.000 0.401 83 S N 0.569 116.235 115.700 -0.057 0.000 2.343 83 S HA -0.179 4.291 4.470 0.000 0.000 0.219 83 S C 2.139 176.709 174.600 -0.049 0.000 1.033 83 S CA 1.298 59.474 58.200 -0.039 0.000 1.014 83 S CB -0.100 63.095 63.200 -0.008 0.000 0.915 83 S HN 0.213 nan 8.310 nan 0.000 0.435 84 K N 1.158 121.540 120.400 -0.030 0.000 2.044 84 K HA -0.078 4.242 4.320 0.000 0.000 0.210 84 K C 2.081 178.628 176.600 -0.088 0.000 1.049 84 K CA 1.587 57.876 56.287 0.003 0.000 0.927 84 K CB -0.924 31.684 32.500 0.181 0.000 0.713 84 K HN 0.519 nan 8.250 nan 0.000 0.443 85 I N 0.626 121.042 120.570 -0.257 0.000 2.315 85 I HA -0.193 3.977 4.170 0.000 0.000 0.248 85 I C 2.625 178.631 176.117 -0.184 0.000 1.117 85 I CA 0.631 61.749 61.300 -0.303 0.000 1.404 85 I CB -0.201 37.508 38.000 -0.485 0.000 1.071 85 I HN 0.111 nan 8.210 nan 0.000 0.419 86 R N 1.155 121.566 120.500 -0.148 0.000 2.091 86 R HA -0.133 4.208 4.340 0.000 0.000 0.238 86 R C 2.318 178.576 176.300 -0.070 0.000 1.136 86 R CA 1.480 57.516 56.100 -0.106 0.000 0.959 86 R CB -0.447 29.805 30.300 -0.079 0.000 0.856 86 R HN 0.372 nan 8.270 nan 0.000 0.437 87 R N -0.096 120.371 120.500 -0.054 0.000 2.115 87 R HA -0.087 4.254 4.340 0.000 0.000 0.230 87 R C 2.138 178.419 176.300 -0.032 0.000 1.111 87 R CA 0.739 56.821 56.100 -0.031 0.000 0.976 87 R CB -0.186 30.105 30.300 -0.015 0.000 0.870 87 R HN 0.042 nan 8.270 nan 0.000 0.445 88 L N 1.017 122.211 121.223 -0.049 0.000 2.093 88 L HA -0.156 4.184 4.340 0.000 0.000 0.208 88 L C 2.493 179.334 176.870 -0.049 0.000 1.085 88 L CA 1.654 56.466 54.840 -0.047 0.000 0.755 88 L CB -0.724 41.294 42.059 -0.068 0.000 0.904 88 L HN 0.197 nan 8.230 nan 0.000 0.435 89 Q N -0.627 119.135 119.800 -0.063 0.000 2.050 89 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 89 Q C 1.347 177.333 176.000 -0.023 0.000 0.980 89 Q CA 1.128 56.903 55.803 -0.047 0.000 0.840 89 Q CB -0.120 28.580 28.738 -0.064 0.000 0.898 89 Q HN 0.504 nan 8.270 nan 0.000 0.424 90 G N 1.085 109.872 108.800 -0.022 0.000 2.581 90 G HA2 -0.398 3.562 3.960 0.000 0.000 0.291 90 G HA3 -0.398 3.562 3.960 0.000 0.000 0.291 90 G C -0.263 174.638 174.900 0.003 0.000 1.277 90 G CA 0.399 45.493 45.100 -0.009 0.000 0.959 90 G HN 0.784 nan 8.290 nan 0.000 0.554 91 N N -2.391 116.312 118.700 0.005 0.000 2.774 91 N HA 0.599 5.339 4.740 0.000 0.000 0.264 91 N C 0.916 176.429 175.510 0.006 0.000 1.415 91 N CA -0.421 52.635 53.050 0.011 0.000 0.815 91 N CB 0.418 38.913 38.487 0.013 0.000 1.514 91 N HN 0.370 nan 8.380 nan 0.000 0.523 92 I N -0.136 120.437 120.570 0.006 0.000 2.530 92 I HA -0.132 4.038 4.170 0.000 0.000 0.257 92 I C 1.357 177.473 176.117 -0.001 0.000 1.179 92 I CA 1.220 62.520 61.300 0.001 0.000 1.440 92 I CB -1.235 36.763 38.000 -0.003 0.000 1.087 92 I HN 0.562 nan 8.210 nan 0.000 0.440 93 L N -0.562 120.661 121.223 0.000 0.000 2.554 93 L HA 0.072 4.412 4.340 0.000 0.000 0.225 93 L C 0.504 177.373 176.870 -0.000 0.000 1.104 93 L CA 0.269 55.108 54.840 -0.001 0.000 0.866 93 L CB -0.383 41.675 42.059 -0.000 0.000 1.047 93 L HN 0.001 nan 8.230 nan 0.000 0.468 94 T N 1.910 116.464 114.554 0.000 0.000 2.891 94 T HA 0.307 4.657 4.350 0.000 0.000 0.315 94 T C -2.356 172.344 174.700 -0.002 0.000 1.054 94 T CA -1.244 60.855 62.100 -0.001 0.000 0.958 94 T CB 0.845 69.713 68.868 -0.000 0.000 1.008 94 T HN -0.149 nan 8.240 nan 0.000 0.521 95 P HA 0.292 nan 4.420 nan 0.000 0.270 95 P C 1.204 178.502 177.300 -0.003 0.000 1.223 95 P CA 0.659 63.757 63.100 -0.002 0.000 0.785 95 P CB 0.399 32.098 31.700 -0.002 0.000 0.923 96 G N -0.245 108.553 108.800 -0.003 0.000 2.241 96 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 96 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 96 G C 0.368 175.265 174.900 -0.006 0.000 0.998 96 G CA 0.452 45.550 45.100 -0.004 0.000 0.621 96 G HN 0.868 nan 8.290 nan 0.000 0.519 97 T N -1.576 112.974 114.554 -0.006 0.000 2.948 97 T HA 0.754 5.104 4.350 0.000 0.000 0.285 97 T C 1.663 176.358 174.700 -0.009 0.000 1.019 97 T CA -0.212 61.883 62.100 -0.009 0.000 1.013 97 T CB 1.735 70.598 68.868 -0.009 0.000 1.117 97 T HN 0.192 nan 8.240 nan 0.000 0.533 98 I N 0.351 120.913 120.570 -0.013 0.000 2.179 98 I HA -0.148 4.022 4.170 0.000 0.000 0.242 98 I C 3.069 179.186 176.117 -0.001 0.000 1.088 98 I CA 1.349 62.643 61.300 -0.009 0.000 1.357 98 I CB -0.302 37.689 38.000 -0.015 0.000 1.051 98 I HN 0.666 nan 8.210 nan 0.000 0.409 99 R N 0.458 120.959 120.500 0.002 0.000 2.115 99 R HA -0.045 4.296 4.340 0.000 0.000 0.226 99 R C 2.415 178.717 176.300 0.003 0.000 1.100 99 R CA 1.164 57.268 56.100 0.008 0.000 0.980 99 R CB -0.547 29.761 30.300 0.014 0.000 0.875 99 R HN 0.436 nan 8.270 nan 0.000 0.445 100 G N 1.071 109.871 108.800 0.000 0.000 2.422 100 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 100 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 100 G C 0.832 175.731 174.900 -0.001 0.000 1.146 100 G CA 0.948 46.048 45.100 -0.001 0.000 0.769 100 G HN 0.222 nan 8.290 nan 0.000 0.547 101 D N -0.073 120.326 120.400 -0.002 0.000 2.277 101 D HA 0.085 4.725 4.640 0.000 0.000 0.209 101 D C 2.352 178.652 176.300 -0.000 0.000 0.970 101 D CA 0.416 54.415 54.000 -0.002 0.000 0.874 101 D CB 0.187 40.986 40.800 -0.002 0.000 0.982 101 D HN 0.350 nan 8.370 nan 0.000 0.504 102 L N -0.414 120.810 121.223 0.001 0.000 2.731 102 L HA 0.433 4.773 4.340 0.000 0.000 0.240 102 L C 0.709 177.583 176.870 0.006 0.000 1.120 102 L CA -0.195 54.648 54.840 0.004 0.000 0.913 102 L CB 0.521 42.583 42.059 0.004 0.000 1.213 102 L HN -0.162 nan 8.230 nan 0.000 0.515 103 A N 0.242 123.064 122.820 0.004 0.000 2.384 103 A HA 0.681 5.001 4.320 0.000 0.000 0.312 103 A C -0.567 177.013 177.584 -0.006 0.000 1.113 103 A CA -0.325 51.713 52.037 0.002 0.000 0.779 103 A CB 1.315 20.319 19.000 0.007 0.000 1.307 103 A HN 0.078 nan 8.150 nan 0.000 0.436 104 N N 0.574 119.265 118.700 -0.015 0.000 2.622 104 N HA 0.199 4.939 4.740 0.000 0.000 0.293 104 N C -1.815 173.673 175.510 -0.036 0.000 1.788 104 N CA -0.087 52.950 53.050 -0.021 0.000 0.860 104 N CB 0.629 39.106 38.487 -0.017 0.000 1.388 104 N HN 0.695 nan 8.380 nan 0.000 0.496 105 D N 0.615 120.988 120.400 -0.045 0.000 2.836 105 D HA 0.098 4.738 4.640 0.000 0.000 0.215 105 D C 1.008 177.268 176.300 -0.068 0.000 1.255 105 D CA -0.343 53.614 54.000 -0.071 0.000 0.822 105 D CB 1.301 42.037 40.800 -0.106 0.000 1.656 105 D HN 0.051 nan 8.370 nan 0.000 0.511 106 I N 1.115 121.643 120.570 -0.070 0.000 2.928 106 I HA 0.029 4.199 4.170 0.000 0.000 0.266 106 I C 1.760 177.844 176.117 -0.055 0.000 1.234 106 I CA 0.646 61.918 61.300 -0.046 0.000 1.483 106 I CB -0.716 37.258 38.000 -0.042 0.000 1.097 106 I HN 0.346 nan 8.210 nan 0.000 0.455 107 R N 1.739 122.159 120.500 -0.133 0.000 2.084 107 R HA 0.141 4.481 4.340 0.000 0.000 0.209 107 R C 0.626 176.722 176.300 -0.339 0.000 1.173 107 R CA 0.172 56.153 56.100 -0.198 0.000 1.053 107 R CB 0.190 30.325 30.300 -0.275 0.000 0.948 107 R HN 0.302 nan 8.270 nan 0.000 0.460 108 E N 2.308 122.225 120.200 -0.472 0.000 1.852 108 E HA -0.001 4.350 4.350 0.000 0.000 0.276 108 E C -0.734 175.788 176.600 -0.130 0.000 1.163 108 E CA -0.208 55.893 56.400 -0.500 0.000 1.117 108 E CB 0.233 29.633 29.700 -0.501 0.000 1.124 108 E HN 0.409 nan 8.360 nan 0.000 0.458 109 N N 2.566 121.258 118.700 -0.014 0.000 2.275 109 N HA 0.097 4.837 4.740 0.000 0.000 0.236 109 N C 0.686 176.249 175.510 0.088 0.000 1.154 109 N CA -0.240 52.834 53.050 0.041 0.000 0.866 109 N CB 0.098 38.614 38.487 0.049 0.000 1.093 109 N HN 0.363 nan 8.380 nan 0.000 0.515 110 L N -2.090 119.213 121.223 0.134 0.000 4.596 110 L HA -0.299 4.041 4.340 0.000 0.000 0.380 110 L C 0.228 177.172 176.870 0.122 0.000 0.745 110 L CA 1.717 56.633 54.840 0.128 0.000 2.543 110 L CB -1.114 40.986 42.059 0.069 0.000 0.940 110 L HN 0.483 nan 8.230 nan 0.000 0.663 111 I N -1.840 118.800 120.570 0.117 0.000 2.918 111 I HA 0.528 4.698 4.170 0.000 0.000 0.301 111 I C -1.184 175.019 176.117 0.143 0.000 1.312 111 I CA -0.675 60.688 61.300 0.105 0.000 1.007 111 I CB 2.324 40.351 38.000 0.045 0.000 1.281 111 I HN 0.164 nan 8.210 nan 0.000 0.440 112 H N 5.225 124.326 119.070 0.051 0.000 2.679 112 H HA 0.863 5.419 4.556 0.000 0.000 0.360 112 H C -1.667 173.682 175.328 0.034 0.000 1.105 112 H CA -0.182 55.902 56.048 0.060 0.000 1.196 112 H CB 2.022 31.830 29.762 0.076 0.000 1.636 112 H HN 0.765 nan 8.280 nan 0.000 0.531 113 A N 3.214 125.468 122.820 -0.943 0.000 2.422 113 A HA 0.523 4.843 4.320 0.000 0.000 0.302 113 A C -0.636 176.548 177.584 -0.666 0.000 1.041 113 A CA -0.739 50.939 52.037 -0.599 0.000 0.708 113 A CB 1.224 20.047 19.000 -0.295 0.000 1.257 113 A HN 0.748 nan 8.150 nan 0.000 0.414 114 S N 1.625 117.157 115.700 -0.281 0.000 2.558 114 S HA 0.060 4.530 4.470 0.000 0.000 0.293 114 S C 0.886 175.445 174.600 -0.069 0.000 1.292 114 S CA 0.564 58.729 58.200 -0.057 0.000 1.063 114 S CB 0.422 63.635 63.200 0.021 0.000 0.831 114 S HN 0.799 nan 8.310 nan 0.000 0.499 115 D N 0.435 120.833 120.400 -0.004 0.000 2.346 115 D HA 0.012 4.652 4.640 0.000 0.000 0.206 115 D C 0.581 176.881 176.300 -0.001 0.000 1.001 115 D CA 0.211 54.209 54.000 -0.003 0.000 0.871 115 D CB 0.094 40.913 40.800 0.032 0.000 0.943 115 D HN 0.481 nan 8.370 nan 0.000 0.518 116 S N -1.124 114.579 115.700 0.006 0.000 2.588 116 S HA 0.232 4.702 4.470 0.000 0.000 0.269 116 S C 0.545 175.151 174.600 0.009 0.000 1.157 116 S CA -0.809 57.395 58.200 0.006 0.000 0.824 116 S CB 1.956 65.162 63.200 0.009 0.000 1.126 116 S HN -0.095 nan 8.310 nan 0.000 0.464 117 E N 0.786 120.992 120.200 0.009 0.000 2.097 117 E HA -0.224 4.127 4.350 0.000 0.000 0.196 117 E C 1.059 177.670 176.600 0.018 0.000 1.000 117 E CA 1.569 57.977 56.400 0.014 0.000 0.804 117 E CB -0.195 29.513 29.700 0.013 0.000 0.740 117 E HN 0.711 nan 8.360 nan 0.000 0.454 118 D N 0.469 120.878 120.400 0.014 0.000 2.084 118 D HA -0.106 4.534 4.640 0.000 0.000 0.194 118 D C 2.075 178.382 176.300 0.013 0.000 0.990 118 D CA 1.248 55.255 54.000 0.012 0.000 0.826 118 D CB 0.169 40.973 40.800 0.006 0.000 0.971 118 D HN -0.013 nan 8.370 nan 0.000 0.453 119 S N 0.934 116.639 115.700 0.010 0.000 2.359 119 S HA -0.219 4.252 4.470 0.000 0.000 0.223 119 S C 2.258 176.877 174.600 0.032 0.000 1.039 119 S CA 1.536 59.739 58.200 0.006 0.000 1.042 119 S CB -0.564 62.646 63.200 0.016 0.000 0.915 119 S HN 0.455 nan 8.310 nan 0.000 0.439 120 A N 1.337 124.183 122.820 0.044 0.000 1.892 120 A HA -0.124 4.196 4.320 0.000 0.000 0.218 120 A C 2.406 180.040 177.584 0.084 0.000 1.188 120 A CA 2.000 54.077 52.037 0.067 0.000 0.631 120 A CB -1.147 17.880 19.000 0.044 0.000 0.822 120 A HN 0.358 nan 8.150 nan 0.000 0.447 121 V N 0.478 120.428 119.914 0.061 0.000 2.295 121 V HA -0.247 3.873 4.120 0.000 0.000 0.246 121 V C 2.218 178.358 176.094 0.076 0.000 1.049 121 V CA 2.296 64.635 62.300 0.066 0.000 1.024 121 V CB -0.791 31.058 31.823 0.044 0.000 0.648 121 V HN 0.526 nan 8.190 nan 0.000 0.447 122 D N -0.271 120.161 120.400 0.052 0.000 2.117 122 D HA -0.147 4.493 4.640 0.000 0.000 0.198 122 D C 2.229 178.578 176.300 0.080 0.000 0.982 122 D CA 1.243 55.266 54.000 0.039 0.000 0.828 122 D CB -0.097 40.699 40.800 -0.006 0.000 0.967 122 D HN 0.554 nan 8.370 nan 0.000 0.464 123 E N 0.329 120.594 120.200 0.108 0.000 2.110 123 E HA -0.101 4.249 4.350 0.000 0.000 0.193 123 E C 2.313 179.170 176.600 0.428 0.000 0.988 123 E CA 0.427 56.980 56.400 0.254 0.000 0.804 123 E CB 0.019 29.850 29.700 0.220 0.000 0.745 123 E HN 0.298 nan 8.360 nan 0.000 0.458 124 I N 0.756 121.517 120.570 0.319 0.000 2.394 124 I HA -0.217 3.954 4.170 0.000 0.000 0.251 124 I C 2.178 178.513 176.117 0.364 0.000 1.136 124 I CA 0.616 62.155 61.300 0.398 0.000 1.425 124 I CB -0.034 38.123 38.000 0.262 0.000 1.079 124 I HN 0.008 nan 8.210 nan 0.000 0.425 125 S N 0.822 116.656 115.700 0.223 0.000 2.371 125 S HA -0.046 4.424 4.470 0.000 0.000 0.224 125 S C 1.991 176.646 174.600 0.091 0.000 1.029 125 S CA 1.049 59.336 58.200 0.145 0.000 0.978 125 S CB -0.179 63.070 63.200 0.081 0.000 0.833 125 S HN 0.345 nan 8.310 nan 0.000 0.466 126 I N -0.393 120.209 120.570 0.054 0.000 2.252 126 I HA -0.172 3.998 4.170 0.000 0.000 0.245 126 I C 1.836 177.768 176.117 -0.307 0.000 1.102 126 I CA 1.315 62.510 61.300 -0.175 0.000 1.385 126 I CB -0.251 37.565 38.000 -0.307 0.000 1.064 126 I HN 0.382 nan 8.210 nan 0.000 0.414 127 W N -0.540 120.735 121.300 -0.041 0.000 2.996 127 W HA 0.153 4.813 4.660 0.000 0.000 0.270 127 W C 0.235 176.417 176.519 -0.562 0.000 1.280 127 W CA -0.190 56.991 57.345 -0.273 0.000 1.549 127 W CB 0.023 29.278 29.460 -0.342 0.000 1.079 127 W HN -0.140 nan 8.180 nan 0.000 0.629 128 F N 1.789 121.930 119.950 0.318 0.000 2.794 128 F HA 0.330 4.857 4.527 0.000 0.000 0.353 128 F C -1.935 173.947 175.800 0.136 0.000 1.371 128 F CA -2.482 55.648 58.000 0.216 0.000 1.173 128 F CB -0.194 38.922 39.000 0.194 0.000 1.693 128 F HN -0.353 nan 8.300 nan 0.000 0.606 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.181 63.100 0.135 0.000 0.800 129 P CB 0.000 31.746 31.700 0.077 0.000 0.726