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 3lhb_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIVDTGSVAP LSAAEKTKIR SAWAPVYSTY ETSGVDILVK FFTSTPAAQE DATA SEQUENCE FFPKFKGLTT ADELKKSADV RWHAERIINA VDDAVASMDD TEKMSMKLRN DATA SEQUENCE LSGKHAKSFQ VDPEYFKVLA AVIADTVAAG DAGFEKLMSM ICILLRSAY 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 I N 2.085 122.666 120.570 0.018 0.000 2.331 2 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 2 I C 0.046 176.160 176.117 -0.004 0.000 0.998 2 I CA -0.868 60.434 61.300 0.003 0.000 1.267 2 I CB 1.366 39.373 38.000 0.013 0.000 1.386 2 I HN 0.033 nan 8.210 nan 0.000 0.476 3 V N 2.246 122.149 119.914 -0.018 0.000 2.919 3 V HA 0.611 4.731 4.120 -0.000 0.000 0.316 3 V C -0.362 175.713 176.094 -0.030 0.000 1.077 3 V CA -0.596 61.691 62.300 -0.022 0.000 0.977 3 V CB 1.956 33.765 31.823 -0.023 0.000 1.039 3 V HN 0.830 nan 8.190 nan 0.000 0.441 4 D N -0.115 120.268 120.400 -0.029 0.000 2.599 4 D HA 0.259 4.899 4.640 -0.000 0.000 0.249 4 D C 0.279 176.559 176.300 -0.035 0.000 1.313 4 D CA 0.466 54.447 54.000 -0.032 0.000 0.815 4 D CB 0.259 41.050 40.800 -0.016 0.000 1.077 4 D HN 0.946 nan 8.370 nan 0.000 0.492 5 T N -4.449 110.085 114.554 -0.033 0.000 2.843 5 T HA 0.665 5.015 4.350 -0.000 0.000 0.302 5 T C 0.693 175.376 174.700 -0.028 0.000 1.232 5 T CA -0.290 61.792 62.100 -0.029 0.000 1.009 5 T CB 2.045 70.896 68.868 -0.027 0.000 1.254 5 T HN 0.578 nan 8.240 nan 0.000 0.504 6 G N 1.025 109.810 108.800 -0.025 0.000 2.514 6 G HA2 0.129 4.089 3.960 -0.000 0.000 0.265 6 G HA3 0.129 4.089 3.960 -0.000 0.000 0.265 6 G C -0.023 174.860 174.900 -0.029 0.000 1.150 6 G CA 0.355 45.441 45.100 -0.024 0.000 0.959 6 G HN 1.894 nan 8.290 nan 0.000 0.556 7 S N -1.507 114.176 115.700 -0.029 0.000 2.550 7 S HA 0.740 5.210 4.470 -0.000 0.000 0.270 7 S C -0.664 173.916 174.600 -0.033 0.000 1.145 7 S CA 0.579 58.759 58.200 -0.033 0.000 0.852 7 S CB 1.535 64.717 63.200 -0.029 0.000 1.119 7 S HN 2.191 nan 8.310 nan 0.000 0.465 8 V N 1.183 121.074 119.914 -0.039 0.000 2.914 8 V HA 1.019 5.139 4.120 -0.000 0.000 0.314 8 V C 0.341 176.413 176.094 -0.036 0.000 1.084 8 V CA -0.689 61.588 62.300 -0.038 0.000 0.963 8 V CB 0.950 32.745 31.823 -0.046 0.000 1.025 8 V HN 1.283 nan 8.190 nan 0.000 0.432 9 A N 3.732 126.534 122.820 -0.030 0.000 2.466 9 A HA 0.641 4.961 4.320 -0.000 0.000 0.238 9 A C -2.078 175.486 177.584 -0.033 0.000 1.074 9 A CA -0.757 51.264 52.037 -0.028 0.000 0.774 9 A CB -0.889 18.099 19.000 -0.021 0.000 1.015 9 A HN 0.883 nan 8.150 nan 0.000 0.498 10 P HA 0.217 nan 4.420 nan 0.000 0.270 10 P C -0.718 176.562 177.300 -0.033 0.000 1.223 10 P CA -0.089 62.990 63.100 -0.035 0.000 0.785 10 P CB 0.316 31.998 31.700 -0.029 0.000 0.923 11 L N 1.108 122.308 121.223 -0.039 0.000 2.331 11 L HA 0.206 4.546 4.340 -0.000 0.000 0.278 11 L C 0.968 177.825 176.870 -0.022 0.000 1.106 11 L CA -0.230 54.590 54.840 -0.033 0.000 0.824 11 L CB 0.495 42.527 42.059 -0.045 0.000 1.142 11 L HN 0.464 nan 8.230 nan 0.000 0.443 12 S N 2.005 117.698 115.700 -0.013 0.000 2.617 12 S HA 0.368 4.838 4.470 -0.000 0.000 0.269 12 S C 1.140 175.738 174.600 -0.003 0.000 1.292 12 S CA -0.246 57.950 58.200 -0.007 0.000 1.010 12 S CB 1.721 64.919 63.200 -0.002 0.000 0.944 12 S HN 0.701 nan 8.310 nan 0.000 0.536 13 A N 2.288 125.107 122.820 -0.002 0.000 1.948 13 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 13 A C 2.379 179.968 177.584 0.009 0.000 1.177 13 A CA 2.126 54.164 52.037 0.002 0.000 0.636 13 A CB -1.694 17.307 19.000 0.002 0.000 0.815 13 A HN 1.388 nan 8.150 nan 0.000 0.449 14 A N -0.389 122.437 122.820 0.010 0.000 1.902 14 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 14 A C 1.926 179.524 177.584 0.024 0.000 1.181 14 A CA 1.659 53.706 52.037 0.017 0.000 0.623 14 A CB -0.538 18.471 19.000 0.015 0.000 0.818 14 A HN 0.649 nan 8.150 nan 0.000 0.443 15 E N -0.096 120.117 120.200 0.021 0.000 2.110 15 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 15 E C 2.052 178.675 176.600 0.038 0.000 0.988 15 E CA 1.347 57.766 56.400 0.031 0.000 0.804 15 E CB -0.148 29.563 29.700 0.020 0.000 0.745 15 E HN 0.596 nan 8.360 nan 0.000 0.458 16 K N 0.183 120.595 120.400 0.021 0.000 2.057 16 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 16 K C 2.301 178.924 176.600 0.039 0.000 1.049 16 K CA 1.638 57.936 56.287 0.018 0.000 0.931 16 K CB -0.209 32.291 32.500 0.000 0.000 0.714 16 K HN 0.058 nan 8.250 nan 0.000 0.440 17 T N 1.545 116.122 114.554 0.037 0.000 2.746 17 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 17 T C 1.806 176.543 174.700 0.061 0.000 1.039 17 T CA 1.050 63.176 62.100 0.044 0.000 1.142 17 T CB -0.037 68.851 68.868 0.034 0.000 0.866 17 T HN 0.079 nan 8.240 nan 0.000 0.444 18 K N 1.067 121.505 120.400 0.062 0.000 2.057 18 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 18 K C 2.222 178.886 176.600 0.106 0.000 1.049 18 K CA 1.168 57.497 56.287 0.071 0.000 0.931 18 K CB -0.630 31.910 32.500 0.066 0.000 0.714 18 K HN 0.395 nan 8.250 nan 0.000 0.440 19 I N 0.521 121.174 120.570 0.138 0.000 2.142 19 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 19 I C 2.516 178.770 176.117 0.227 0.000 1.078 19 I CA 1.208 62.644 61.300 0.226 0.000 1.343 19 I CB -0.232 37.896 38.000 0.214 0.000 1.046 19 I HN 0.142 nan 8.210 nan 0.000 0.405 20 R N 0.424 121.020 120.500 0.160 0.000 2.096 20 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 20 R C 2.491 178.903 176.300 0.188 0.000 1.139 20 R CA 1.897 58.103 56.100 0.177 0.000 0.952 20 R CB -0.557 29.808 30.300 0.109 0.000 0.854 20 R HN 0.322 nan 8.270 nan 0.000 0.436 21 S N 0.830 116.607 115.700 0.129 0.000 2.356 21 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 21 S C 2.130 176.786 174.600 0.092 0.000 1.032 21 S CA 1.317 59.575 58.200 0.095 0.000 1.005 21 S CB -0.218 63.021 63.200 0.065 0.000 0.867 21 S HN 0.500 nan 8.310 nan 0.000 0.449 22 A N 0.781 123.659 122.820 0.096 0.000 1.969 22 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 22 A C 1.841 179.478 177.584 0.089 0.000 1.169 22 A CA 0.870 52.934 52.037 0.045 0.000 0.635 22 A CB -0.777 18.207 19.000 -0.027 0.000 0.810 22 A HN 0.781 nan 8.150 nan 0.000 0.445 23 W N 0.706 122.004 121.300 -0.003 0.000 2.407 23 W HA -0.100 4.560 4.660 -0.000 0.000 0.305 23 W C 2.310 178.888 176.519 0.100 0.000 1.196 23 W CA 1.457 58.835 57.345 0.055 0.000 1.311 23 W CB -0.300 29.235 29.460 0.125 0.000 1.135 23 W HN 0.434 nan 8.180 nan 0.000 0.514 24 A N 1.771 124.659 122.820 0.114 0.000 1.894 24 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 24 A C -0.228 177.320 177.584 -0.060 0.000 1.237 24 A CA 2.840 54.902 52.037 0.042 0.000 0.660 24 A CB -2.309 16.747 19.000 0.093 0.000 0.835 24 A HN 0.267 nan 8.150 nan 0.000 0.461 25 P HA -0.104 nan 4.420 nan 0.000 0.215 25 P C 1.636 178.844 177.300 -0.152 0.000 1.153 25 P CA 1.538 64.588 63.100 -0.084 0.000 0.853 25 P CB -0.158 31.504 31.700 -0.063 0.000 0.788 26 V N -1.471 118.299 119.914 -0.241 0.000 2.295 26 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 26 V C 2.315 178.181 176.094 -0.381 0.000 1.049 26 V CA 1.706 63.812 62.300 -0.323 0.000 1.024 26 V CB -1.397 30.175 31.823 -0.419 0.000 0.648 26 V HN 0.044 nan 8.190 nan 0.000 0.447 27 Y N 1.315 121.194 120.300 -0.701 0.000 2.293 27 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 27 Y C 2.709 178.567 175.900 -0.070 0.000 1.137 27 Y CA 1.255 59.083 58.100 -0.452 0.000 1.202 27 Y CB -0.349 37.790 38.460 -0.535 0.000 0.990 27 Y HN 0.208 nan 8.280 nan 0.000 0.537 28 S N -0.782 114.813 115.700 -0.175 0.000 2.387 28 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 28 S C 1.294 175.761 174.600 -0.222 0.000 1.035 28 S CA 1.822 59.929 58.200 -0.154 0.000 1.014 28 S CB -0.722 62.427 63.200 -0.086 0.000 0.836 28 S HN 0.663 nan 8.310 nan 0.000 0.466 29 T N -0.737 113.681 114.554 -0.227 0.000 3.393 29 T HA 0.338 4.688 4.350 -0.000 0.000 0.255 29 T C 0.901 175.445 174.700 -0.261 0.000 1.008 29 T CA -0.678 61.269 62.100 -0.257 0.000 1.053 29 T CB -0.542 68.222 68.868 -0.172 0.000 1.120 29 T HN 0.466 nan 8.240 nan 0.000 0.538 30 Y N 2.132 122.249 120.300 -0.306 0.000 2.193 30 Y HA -0.210 4.340 4.550 -0.000 0.000 0.285 30 Y C 2.085 177.934 175.900 -0.084 0.000 1.166 30 Y CA 1.620 59.592 58.100 -0.214 0.000 1.181 30 Y CB -0.640 37.651 38.460 -0.283 0.000 0.976 30 Y HN 0.400 nan 8.280 nan 0.000 0.520 31 E N -0.001 119.912 120.200 -0.479 0.000 2.268 31 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 31 E C 1.490 178.036 176.600 -0.091 0.000 0.995 31 E CA 1.587 57.865 56.400 -0.204 0.000 0.836 31 E CB -0.864 28.662 29.700 -0.291 0.000 0.763 31 E HN 0.623 nan 8.360 nan 0.000 0.491 32 T N 1.002 115.484 114.554 -0.119 0.000 2.866 32 T HA -0.003 4.347 4.350 -0.000 0.000 0.250 32 T C 2.186 176.866 174.700 -0.032 0.000 1.033 32 T CA 1.025 63.083 62.100 -0.071 0.000 1.145 32 T CB -0.116 68.699 68.868 -0.088 0.000 0.866 32 T HN 0.152 nan 8.240 nan 0.000 0.434 33 S N 1.580 117.259 115.700 -0.035 0.000 2.353 33 S HA -0.089 4.381 4.470 -0.000 0.000 0.222 33 S C 2.456 177.085 174.600 0.048 0.000 1.035 33 S CA 1.354 59.551 58.200 -0.006 0.000 1.025 33 S CB -1.096 62.082 63.200 -0.036 0.000 0.902 33 S HN 0.617 nan 8.310 nan 0.000 0.440 34 G N 1.524 110.378 108.800 0.089 0.000 2.476 34 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 34 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 34 G C 1.469 176.426 174.900 0.096 0.000 1.164 34 G CA 1.191 46.370 45.100 0.133 0.000 0.768 34 G HN 0.430 nan 8.290 nan 0.000 0.560 35 V N 1.258 121.210 119.914 0.063 0.000 2.343 35 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 35 V C 2.587 178.698 176.094 0.028 0.000 1.051 35 V CA 2.134 64.453 62.300 0.032 0.000 1.036 35 V CB -0.428 31.397 31.823 0.004 0.000 0.654 35 V HN 0.270 nan 8.190 nan 0.000 0.451 36 D N 0.094 120.511 120.400 0.029 0.000 2.123 36 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 36 D C 2.085 178.426 176.300 0.067 0.000 0.992 36 D CA 1.436 55.457 54.000 0.034 0.000 0.833 36 D CB -0.187 40.626 40.800 0.023 0.000 0.954 36 D HN 0.402 nan 8.370 nan 0.000 0.455 37 I N 0.284 120.906 120.570 0.087 0.000 2.179 37 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 37 I C 2.387 178.600 176.117 0.160 0.000 1.088 37 I CA 0.563 61.937 61.300 0.124 0.000 1.357 37 I CB -0.153 37.927 38.000 0.134 0.000 1.051 37 I HN 0.012 nan 8.210 nan 0.000 0.409 38 L N 0.416 121.719 121.223 0.135 0.000 2.056 38 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 38 L C 2.362 179.345 176.870 0.188 0.000 1.078 38 L CA 1.686 56.626 54.840 0.166 0.000 0.749 38 L CB -0.420 41.688 42.059 0.082 0.000 0.901 38 L HN -0.034 nan 8.230 nan 0.000 0.433 39 V N -0.146 119.823 119.914 0.092 0.000 2.295 39 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 39 V C 2.644 178.815 176.094 0.129 0.000 1.049 39 V CA 2.125 64.466 62.300 0.068 0.000 1.024 39 V CB -0.685 31.139 31.823 0.002 0.000 0.648 39 V HN 0.510 nan 8.190 nan 0.000 0.447 40 K N -0.514 119.961 120.400 0.125 0.000 2.032 40 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 40 K C 2.145 178.833 176.600 0.146 0.000 1.048 40 K CA 2.170 58.527 56.287 0.117 0.000 0.927 40 K CB -0.337 32.232 32.500 0.115 0.000 0.712 40 K HN 0.412 nan 8.250 nan 0.000 0.441 41 F N 0.700 120.700 119.950 0.083 0.000 2.075 41 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 41 F C 1.918 177.764 175.800 0.077 0.000 1.113 41 F CA 1.545 59.598 58.000 0.088 0.000 1.218 41 F CB -0.749 38.319 39.000 0.114 0.000 0.984 41 F HN 0.070 nan 8.300 nan 0.000 0.472 42 F N 1.633 121.433 119.950 -0.251 0.000 2.065 42 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 42 F C 2.818 178.433 175.800 -0.309 0.000 1.112 42 F CA 2.841 60.602 58.000 -0.398 0.000 1.212 42 F CB -1.001 37.865 39.000 -0.223 0.000 0.975 42 F HN 0.185 nan 8.300 nan 0.000 0.476 43 T N -2.462 112.074 114.554 -0.029 0.000 2.821 43 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 43 T C 1.948 176.545 174.700 -0.171 0.000 1.046 43 T CA 1.227 63.275 62.100 -0.088 0.000 1.139 43 T CB -1.068 67.814 68.868 0.024 0.000 0.871 43 T HN 0.360 nan 8.240 nan 0.000 0.454 44 S N 0.390 115.993 115.700 -0.161 0.000 2.593 44 S HA 0.178 4.648 4.470 -0.000 0.000 0.217 44 S C 0.476 174.952 174.600 -0.206 0.000 0.966 44 S CA -0.385 57.733 58.200 -0.136 0.000 0.914 44 S CB -0.296 62.873 63.200 -0.051 0.000 0.776 44 S HN 0.471 nan 8.310 nan 0.000 0.523 45 T N 3.031 117.356 114.554 -0.380 0.000 3.418 45 T HA 0.363 4.713 4.350 -0.000 0.000 0.315 45 T C -2.453 171.974 174.700 -0.456 0.000 1.447 45 T CA -0.980 60.880 62.100 -0.399 0.000 1.641 45 T CB 1.437 69.968 68.868 -0.563 0.000 0.904 45 T HN -0.039 nan 8.240 nan 0.000 0.640 46 P HA -0.172 nan 4.420 nan 0.000 0.216 46 P C 1.729 178.878 177.300 -0.251 0.000 1.154 46 P CA 1.052 63.967 63.100 -0.308 0.000 0.865 46 P CB 0.169 31.758 31.700 -0.185 0.000 0.789 47 A N -0.169 122.557 122.820 -0.157 0.000 1.940 47 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 47 A C 2.276 179.782 177.584 -0.129 0.000 1.176 47 A CA 2.197 54.200 52.037 -0.056 0.000 0.631 47 A CB -1.550 17.525 19.000 0.125 0.000 0.814 47 A HN 0.237 nan 8.150 nan 0.000 0.446 48 A N -1.043 121.550 122.820 -0.378 0.000 2.067 48 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 48 A C 1.951 179.587 177.584 0.086 0.000 1.156 48 A CA 1.073 52.895 52.037 -0.360 0.000 0.683 48 A CB -0.421 18.194 19.000 -0.642 0.000 0.808 48 A HN 0.650 nan 8.150 nan 0.000 0.455 49 Q N 0.234 119.935 119.800 -0.166 0.000 2.197 49 Q HA -0.267 4.073 4.340 -0.000 0.000 0.207 49 Q C 1.812 177.920 176.000 0.180 0.000 0.984 49 Q CA 1.777 57.524 55.803 -0.094 0.000 0.869 49 Q CB -0.347 28.079 28.738 -0.520 0.000 0.906 49 Q HN 0.983 nan 8.270 nan 0.000 0.426 50 E N -0.081 120.076 120.200 -0.071 0.000 2.338 50 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 50 E C 0.872 177.305 176.600 -0.278 0.000 1.007 50 E CA 0.707 56.981 56.400 -0.210 0.000 0.849 50 E CB -0.206 29.253 29.700 -0.402 0.000 0.774 50 E HN 0.345 nan 8.360 nan 0.000 0.506 51 F N 0.068 120.048 119.950 0.050 0.000 2.797 51 F HA 0.214 4.741 4.527 -0.000 0.000 0.302 51 F C 0.076 175.678 175.800 -0.331 0.000 1.130 51 F CA 0.033 57.953 58.000 -0.133 0.000 1.387 51 F CB 0.173 39.036 39.000 -0.229 0.000 1.107 51 F HN -0.089 nan 8.300 nan 0.000 0.577 52 F N 0.275 120.254 119.950 0.048 0.000 2.389 52 F HA 0.364 4.891 4.527 -0.000 0.000 0.327 52 F C -1.759 173.957 175.800 -0.141 0.000 1.204 52 F CA -2.619 55.250 58.000 -0.218 0.000 1.209 52 F CB 0.276 38.918 39.000 -0.596 0.000 1.460 52 F HN -0.171 nan 8.300 nan 0.000 0.537 53 P HA -0.220 nan 4.420 nan 0.000 0.216 53 P C 1.116 178.493 177.300 0.128 0.000 1.154 53 P CA 1.701 64.848 63.100 0.077 0.000 0.865 53 P CB 0.179 31.904 31.700 0.042 0.000 0.789 54 K N -1.973 118.509 120.400 0.136 0.000 2.515 54 K HA -0.016 4.304 4.320 -0.000 0.000 0.196 54 K C 0.906 177.789 176.600 0.471 0.000 1.038 54 K CA 0.698 57.138 56.287 0.254 0.000 0.967 54 K CB -0.288 32.370 32.500 0.264 0.000 0.780 54 K HN 0.180 nan 8.250 nan 0.000 0.483 55 F N 1.535 121.548 119.950 0.104 0.000 2.727 55 F HA 0.158 4.685 4.527 -0.000 0.000 0.302 55 F C 0.378 176.218 175.800 0.066 0.000 1.097 55 F CA -0.724 57.281 58.000 0.008 0.000 1.330 55 F CB -0.332 38.558 39.000 -0.184 0.000 1.084 55 F HN -0.257 nan 8.300 nan 0.000 0.578 56 K N 0.575 121.141 120.400 0.277 0.000 2.466 56 K HA 0.249 4.569 4.320 -0.000 0.000 0.278 56 K C 1.234 177.915 176.600 0.134 0.000 1.048 56 K CA 1.066 57.465 56.287 0.187 0.000 1.088 56 K CB -0.083 32.496 32.500 0.131 0.000 0.884 56 K HN 0.404 nan 8.250 nan 0.000 0.478 57 G N 2.092 110.962 108.800 0.118 0.000 2.424 57 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.207 57 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.207 57 G C -0.286 174.653 174.900 0.064 0.000 1.061 57 G CA -0.733 44.412 45.100 0.075 0.000 0.657 57 G HN 0.363 nan 8.290 nan 0.000 0.508 58 L N 2.923 124.184 121.223 0.063 0.000 2.410 58 L HA 0.507 4.847 4.340 -0.000 0.000 0.273 58 L C 1.728 178.657 176.870 0.098 0.000 1.152 58 L CA 1.740 56.590 54.840 0.017 0.000 0.855 58 L CB 0.394 42.386 42.059 -0.112 0.000 1.129 58 L HN 0.632 nan 8.230 nan 0.000 0.463 59 T N -2.599 111.998 114.554 0.071 0.000 3.115 59 T HA 0.073 4.423 4.350 -0.000 0.000 0.256 59 T C 0.769 175.514 174.700 0.073 0.000 0.970 59 T CA 0.288 62.449 62.100 0.101 0.000 1.010 59 T CB 0.283 69.186 68.868 0.059 0.000 1.151 59 T HN 0.537 nan 8.240 nan 0.000 0.479 60 T N -0.017 114.554 114.554 0.029 0.000 2.918 60 T HA 0.767 5.117 4.350 -0.000 0.000 0.283 60 T C 1.684 176.381 174.700 -0.006 0.000 1.001 60 T CA -0.175 61.933 62.100 0.013 0.000 1.041 60 T CB 1.521 70.389 68.868 -0.000 0.000 1.028 60 T HN 0.260 nan 8.240 nan 0.000 0.511 61 A N 1.534 124.351 122.820 -0.005 0.000 1.948 61 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 61 A C 1.925 179.482 177.584 -0.045 0.000 1.177 61 A CA 2.040 54.064 52.037 -0.022 0.000 0.636 61 A CB -1.134 17.860 19.000 -0.010 0.000 0.815 61 A HN 0.908 nan 8.150 nan 0.000 0.449 62 D N -0.409 119.969 120.400 -0.036 0.000 2.117 62 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 62 D C 2.006 178.271 176.300 -0.057 0.000 0.987 62 D CA 1.508 55.483 54.000 -0.041 0.000 0.829 62 D CB -0.352 40.431 40.800 -0.029 0.000 0.961 62 D HN 0.674 nan 8.370 nan 0.000 0.460 63 E N 0.073 120.238 120.200 -0.058 0.000 2.051 63 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 63 E C 2.336 178.859 176.600 -0.128 0.000 0.991 63 E CA 0.506 56.862 56.400 -0.073 0.000 0.799 63 E CB -0.101 29.565 29.700 -0.056 0.000 0.748 63 E HN 0.259 nan 8.360 nan 0.000 0.449 64 L N 1.024 122.148 121.223 -0.166 0.000 1.994 64 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 64 L C 2.382 179.112 176.870 -0.234 0.000 1.071 64 L CA 1.396 56.065 54.840 -0.286 0.000 0.745 64 L CB -0.383 41.491 42.059 -0.309 0.000 0.892 64 L HN 0.027 nan 8.230 nan 0.000 0.431 65 K N 0.126 120.438 120.400 -0.147 0.000 2.280 65 K HA -0.169 4.151 4.320 -0.000 0.000 0.202 65 K C 1.845 178.392 176.600 -0.088 0.000 1.047 65 K CA 1.106 57.330 56.287 -0.105 0.000 0.942 65 K CB -0.039 32.419 32.500 -0.069 0.000 0.739 65 K HN 0.313 nan 8.250 nan 0.000 0.457 66 K N 0.382 120.727 120.400 -0.091 0.000 2.393 66 K HA 0.048 4.368 4.320 -0.000 0.000 0.193 66 K C 0.570 177.127 176.600 -0.073 0.000 1.026 66 K CA -0.071 56.175 56.287 -0.069 0.000 1.064 66 K CB 0.609 33.075 32.500 -0.057 0.000 0.833 66 K HN -0.109 nan 8.250 nan 0.000 0.521 67 S N 0.542 116.175 115.700 -0.112 0.000 2.474 67 S HA 0.273 4.743 4.470 -0.000 0.000 0.276 67 S C 1.069 175.632 174.600 -0.062 0.000 1.227 67 S CA -0.460 57.675 58.200 -0.109 0.000 1.050 67 S CB 1.189 64.266 63.200 -0.204 0.000 0.939 67 S HN 0.308 nan 8.310 nan 0.000 0.490 68 A N 4.658 127.470 122.820 -0.013 0.000 1.972 68 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 68 A C 1.774 179.427 177.584 0.115 0.000 1.169 68 A CA 1.640 53.699 52.037 0.037 0.000 0.635 68 A CB -0.531 18.480 19.000 0.018 0.000 0.810 68 A HN 0.845 nan 8.150 nan 0.000 0.446 69 D N -0.180 120.282 120.400 0.104 0.000 2.117 69 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 69 D C 2.093 178.545 176.300 0.254 0.000 0.987 69 D CA 1.480 55.613 54.000 0.222 0.000 0.829 69 D CB -0.430 40.504 40.800 0.223 0.000 0.961 69 D HN 0.237 nan 8.370 nan 0.000 0.460 70 V N 0.963 120.846 119.914 -0.052 0.000 2.343 70 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 70 V C 2.515 178.642 176.094 0.055 0.000 1.051 70 V CA 1.493 63.655 62.300 -0.229 0.000 1.036 70 V CB -0.374 31.076 31.823 -0.621 0.000 0.654 70 V HN 0.106 nan 8.190 nan 0.000 0.451 71 R N -1.232 119.313 120.500 0.075 0.000 2.081 71 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 71 R C 2.259 178.742 176.300 0.305 0.000 1.131 71 R CA 2.065 58.252 56.100 0.146 0.000 0.960 71 R CB -0.366 30.000 30.300 0.109 0.000 0.856 71 R HN 0.734 nan 8.270 nan 0.000 0.436 72 W N 0.647 122.019 121.300 0.120 0.000 2.381 72 W HA -0.235 4.425 4.660 -0.000 0.000 0.301 72 W C 1.886 178.540 176.519 0.224 0.000 1.205 72 W CA 1.427 58.860 57.345 0.147 0.000 1.285 72 W CB -0.223 29.303 29.460 0.109 0.000 1.133 72 W HN 0.298 nan 8.180 nan 0.000 0.521 73 H N -0.078 119.035 119.070 0.072 0.000 2.353 73 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 73 H C 2.368 177.706 175.328 0.018 0.000 1.090 73 H CA 1.614 57.647 56.048 -0.025 0.000 1.327 73 H CB -0.048 29.849 29.762 0.226 0.000 1.383 73 H HN 0.132 nan 8.280 nan 0.000 0.508 74 A N 0.853 123.798 122.820 0.208 0.000 1.902 74 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 74 A C 2.139 179.815 177.584 0.153 0.000 1.181 74 A CA 1.830 53.948 52.037 0.135 0.000 0.623 74 A CB -0.408 18.661 19.000 0.116 0.000 0.818 74 A HN 0.604 nan 8.150 nan 0.000 0.443 75 E N -0.713 119.591 120.200 0.173 0.000 2.150 75 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 75 E C 2.293 178.926 176.600 0.054 0.000 0.985 75 E CA 1.092 57.630 56.400 0.229 0.000 0.814 75 E CB -0.098 29.836 29.700 0.390 0.000 0.752 75 E HN 0.539 nan 8.360 nan 0.000 0.466 76 R N 0.347 120.754 120.500 -0.154 0.000 2.075 76 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 76 R C 2.304 178.590 176.300 -0.022 0.000 1.126 76 R CA 0.994 56.962 56.100 -0.219 0.000 0.963 76 R CB -0.179 29.856 30.300 -0.441 0.000 0.858 76 R HN 0.156 nan 8.270 nan 0.000 0.435 77 I N 0.135 120.744 120.570 0.066 0.000 2.142 77 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 77 I C 2.221 178.410 176.117 0.121 0.000 1.078 77 I CA 1.095 62.460 61.300 0.108 0.000 1.343 77 I CB -0.279 37.794 38.000 0.122 0.000 1.046 77 I HN 0.126 nan 8.210 nan 0.000 0.405 78 I N 1.259 121.933 120.570 0.173 0.000 2.264 78 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 78 I C 2.157 178.445 176.117 0.285 0.000 1.111 78 I CA 1.784 63.256 61.300 0.287 0.000 1.382 78 I CB -0.584 37.610 38.000 0.324 0.000 1.060 78 I HN 0.236 nan 8.210 nan 0.000 0.418 79 N N 0.192 118.977 118.700 0.141 0.000 2.396 79 N HA -0.033 4.707 4.740 -0.000 0.000 0.180 79 N C 1.813 177.332 175.510 0.015 0.000 1.028 79 N CA 1.098 54.189 53.050 0.069 0.000 0.893 79 N CB -0.006 38.470 38.487 -0.018 0.000 0.967 79 N HN 0.472 nan 8.380 nan 0.000 0.440 80 A N 0.657 123.486 122.820 0.015 0.000 1.930 80 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 80 A C 2.427 179.963 177.584 -0.080 0.000 1.175 80 A CA 0.903 52.924 52.037 -0.026 0.000 0.627 80 A CB -0.480 18.517 19.000 -0.005 0.000 0.815 80 A HN 0.076 nan 8.150 nan 0.000 0.443 81 V N 0.486 120.364 119.914 -0.060 0.000 2.358 81 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 81 V C 2.307 178.184 176.094 -0.363 0.000 1.047 81 V CA 2.348 64.528 62.300 -0.200 0.000 1.035 81 V CB -0.784 30.967 31.823 -0.119 0.000 0.658 81 V HN 0.721 nan 8.190 nan 0.000 0.452 82 D N 0.294 120.601 120.400 -0.155 0.000 2.123 82 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 82 D C 1.751 177.886 176.300 -0.276 0.000 0.992 82 D CA 1.486 55.350 54.000 -0.226 0.000 0.833 82 D CB -0.121 40.536 40.800 -0.239 0.000 0.954 82 D HN 0.386 nan 8.370 nan 0.000 0.455 83 D N -0.221 120.065 120.400 -0.189 0.000 2.144 83 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 83 D C 1.989 178.182 176.300 -0.179 0.000 0.984 83 D CA 1.327 55.236 54.000 -0.152 0.000 0.834 83 D CB -0.467 40.273 40.800 -0.101 0.000 0.955 83 D HN 0.354 nan 8.370 nan 0.000 0.465 84 A N 0.605 123.289 122.820 -0.226 0.000 1.873 84 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 84 A C 2.557 179.978 177.584 -0.272 0.000 1.186 84 A CA 1.153 53.047 52.037 -0.240 0.000 0.616 84 A CB -0.747 18.088 19.000 -0.275 0.000 0.823 84 A HN 0.137 nan 8.150 nan 0.000 0.442 85 V N -0.040 119.644 119.914 -0.383 0.000 2.287 85 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 85 V C 3.003 178.967 176.094 -0.216 0.000 1.053 85 V CA 2.020 64.094 62.300 -0.376 0.000 1.027 85 V CB -1.201 30.231 31.823 -0.652 0.000 0.646 85 V HN 0.605 nan 8.190 nan 0.000 0.447 86 A N -0.887 121.820 122.820 -0.188 0.000 2.121 86 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 86 A C 2.169 179.699 177.584 -0.090 0.000 1.154 86 A CA 1.747 53.719 52.037 -0.108 0.000 0.679 86 A CB -0.310 18.634 19.000 -0.094 0.000 0.795 86 A HN 0.511 nan 8.150 nan 0.000 0.458 87 S N -0.651 114.982 115.700 -0.111 0.000 2.572 87 S HA 0.208 4.678 4.470 -0.000 0.000 0.228 87 S C 1.339 175.885 174.600 -0.090 0.000 0.963 87 S CA -0.224 57.922 58.200 -0.090 0.000 0.939 87 S CB -0.167 62.979 63.200 -0.091 0.000 0.804 87 S HN 0.552 nan 8.310 nan 0.000 0.480 88 M N 1.325 120.865 119.600 -0.100 0.000 2.195 88 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 88 M C 0.958 177.218 176.300 -0.065 0.000 1.066 88 M CA 1.331 56.576 55.300 -0.092 0.000 1.089 88 M CB -0.330 32.216 32.600 -0.090 0.000 1.377 88 M HN 0.181 nan 8.290 nan 0.000 0.411 89 D N -0.435 119.934 120.400 -0.052 0.000 2.347 89 D HA -0.031 4.609 4.640 -0.000 0.000 0.213 89 D C 0.220 176.497 176.300 -0.039 0.000 0.985 89 D CA 0.833 54.810 54.000 -0.039 0.000 0.879 89 D CB 0.023 40.806 40.800 -0.028 0.000 0.919 89 D HN 0.225 nan 8.370 nan 0.000 0.526 90 D N 0.263 120.635 120.400 -0.046 0.000 2.456 90 D HA 0.044 4.684 4.640 -0.000 0.000 0.287 90 D C 1.027 177.296 176.300 -0.052 0.000 1.186 90 D CA -0.145 53.829 54.000 -0.043 0.000 0.916 90 D CB 0.606 41.383 40.800 -0.039 0.000 1.029 90 D HN -0.271 nan 8.370 nan 0.000 0.498 91 T N 0.917 115.440 114.554 -0.052 0.000 2.849 91 T HA -0.193 4.157 4.350 -0.000 0.000 0.270 91 T C 1.453 176.120 174.700 -0.056 0.000 1.066 91 T CA 1.664 63.728 62.100 -0.059 0.000 1.130 91 T CB 0.114 68.949 68.868 -0.055 0.000 0.864 91 T HN 0.497 nan 8.240 nan 0.000 0.481 92 E N 0.158 120.331 120.200 -0.046 0.000 2.047 92 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 92 E C 2.291 178.864 176.600 -0.044 0.000 0.987 92 E CA 1.131 57.506 56.400 -0.042 0.000 0.799 92 E CB -0.159 29.521 29.700 -0.034 0.000 0.752 92 E HN 0.448 nan 8.360 nan 0.000 0.449 93 K N 0.329 120.703 120.400 -0.045 0.000 2.057 93 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 93 K C 2.333 178.899 176.600 -0.056 0.000 1.050 93 K CA 1.351 57.611 56.287 -0.045 0.000 0.935 93 K CB -0.164 32.310 32.500 -0.042 0.000 0.715 93 K HN 0.203 nan 8.250 nan 0.000 0.439 94 M N 0.592 120.151 119.600 -0.068 0.000 2.108 94 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 94 M C 1.871 178.120 176.300 -0.084 0.000 1.066 94 M CA 1.825 57.073 55.300 -0.086 0.000 1.107 94 M CB -0.044 32.495 32.600 -0.100 0.000 1.356 94 M HN 0.119 nan 8.290 nan 0.000 0.406 95 S N 0.672 116.328 115.700 -0.074 0.000 2.348 95 S HA -0.162 4.308 4.470 -0.000 0.000 0.221 95 S C 1.796 176.359 174.600 -0.062 0.000 1.033 95 S CA 1.728 59.886 58.200 -0.070 0.000 1.010 95 S CB -0.345 62.819 63.200 -0.060 0.000 0.891 95 S HN 0.528 nan 8.310 nan 0.000 0.442 96 M N 0.996 120.564 119.600 -0.052 0.000 2.082 96 M HA -0.203 4.277 4.480 -0.000 0.000 0.258 96 M C 2.354 178.627 176.300 -0.045 0.000 1.069 96 M CA 1.585 56.858 55.300 -0.045 0.000 1.102 96 M CB -0.467 32.111 32.600 -0.037 0.000 1.336 96 M HN 0.191 nan 8.290 nan 0.000 0.404 97 K N 0.614 120.985 120.400 -0.049 0.000 2.057 97 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 97 K C 1.785 178.354 176.600 -0.052 0.000 1.049 97 K CA 1.169 57.429 56.287 -0.045 0.000 0.931 97 K CB -0.082 32.389 32.500 -0.049 0.000 0.714 97 K HN 0.267 nan 8.250 nan 0.000 0.440 98 L N 0.075 121.254 121.223 -0.073 0.000 2.156 98 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 98 L C 2.444 179.263 176.870 -0.084 0.000 1.095 98 L CA 0.832 55.616 54.840 -0.093 0.000 0.770 98 L CB -0.220 41.761 42.059 -0.129 0.000 0.914 98 L HN 0.128 nan 8.230 nan 0.000 0.439 99 R N -0.011 120.447 120.500 -0.069 0.000 2.075 99 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 99 R C 2.035 178.305 176.300 -0.050 0.000 1.126 99 R CA 1.698 57.763 56.100 -0.059 0.000 0.963 99 R CB -0.387 29.882 30.300 -0.051 0.000 0.858 99 R HN 0.355 nan 8.270 nan 0.000 0.435 100 N N 0.647 119.321 118.700 -0.043 0.000 2.120 100 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 100 N C 1.653 177.149 175.510 -0.023 0.000 1.024 100 N CA 0.839 53.867 53.050 -0.037 0.000 0.852 100 N CB -0.074 38.396 38.487 -0.028 0.000 1.003 100 N HN 0.020 nan 8.380 nan 0.000 0.424 101 L N 0.173 121.397 121.223 0.002 0.000 2.083 101 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 101 L C 2.389 179.342 176.870 0.139 0.000 1.083 101 L CA 1.434 56.324 54.840 0.083 0.000 0.752 101 L CB -1.263 40.835 42.059 0.065 0.000 0.899 101 L HN 0.221 nan 8.230 nan 0.000 0.433 102 S N -0.759 114.948 115.700 0.012 0.000 2.359 102 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 102 S C 2.113 176.705 174.600 -0.013 0.000 1.035 102 S CA 1.388 59.594 58.200 0.010 0.000 1.018 102 S CB -0.821 62.361 63.200 -0.029 0.000 0.876 102 S HN 0.612 nan 8.310 nan 0.000 0.448 103 G N 1.256 110.011 108.800 -0.074 0.000 2.469 103 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 103 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 103 G C 1.535 176.313 174.900 -0.204 0.000 1.150 103 G CA 1.024 46.038 45.100 -0.143 0.000 0.763 103 G HN 0.574 nan 8.290 nan 0.000 0.561 104 K N -0.535 119.736 120.400 -0.215 0.000 2.057 104 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 104 K C 2.288 178.453 176.600 -0.725 0.000 1.049 104 K CA 1.374 57.342 56.287 -0.533 0.000 0.931 104 K CB -0.285 31.890 32.500 -0.541 0.000 0.714 104 K HN 0.402 nan 8.250 nan 0.000 0.440 105 H N 0.017 118.937 119.070 -0.251 0.000 2.387 105 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 105 H C 1.948 177.270 175.328 -0.009 0.000 1.090 105 H CA 1.622 57.737 56.048 0.110 0.000 1.332 105 H CB -0.052 30.000 29.762 0.483 0.000 1.386 105 H HN 0.283 nan 8.280 nan 0.000 0.516 106 A N 0.755 123.464 122.820 -0.186 0.000 1.874 106 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 106 A C 1.974 179.398 177.584 -0.267 0.000 1.189 106 A CA 1.411 53.138 52.037 -0.516 0.000 0.615 106 A CB -0.031 18.382 19.000 -0.978 0.000 0.830 106 A HN 0.332 nan 8.150 nan 0.000 0.443 107 K N -0.455 119.791 120.400 -0.257 0.000 2.128 107 K HA 0.090 4.410 4.320 -0.000 0.000 0.202 107 K C 2.073 178.565 176.600 -0.179 0.000 1.050 107 K CA 1.389 57.560 56.287 -0.192 0.000 0.966 107 K CB 0.008 32.397 32.500 -0.184 0.000 0.759 107 K HN 0.373 nan 8.250 nan 0.000 0.454 108 S N 0.345 115.862 115.700 -0.305 0.000 2.452 108 S HA 0.090 4.560 4.470 -0.000 0.000 0.225 108 S C 1.566 176.110 174.600 -0.093 0.000 1.057 108 S CA 0.311 58.345 58.200 -0.276 0.000 0.949 108 S CB -0.062 62.856 63.200 -0.469 0.000 0.836 108 S HN 0.082 nan 8.310 nan 0.000 0.518 109 F N 1.625 121.538 119.950 -0.061 0.000 2.416 109 F HA 0.244 4.771 4.527 -0.000 0.000 0.296 109 F C 1.047 176.864 175.800 0.028 0.000 1.099 109 F CA -0.096 57.870 58.000 -0.056 0.000 1.427 109 F CB -1.289 37.618 39.000 -0.155 0.000 1.079 109 F HN 0.152 nan 8.300 nan 0.000 0.536 110 Q N 0.318 120.229 119.800 0.184 0.000 2.463 110 Q HA -0.141 4.199 4.340 -0.000 0.000 0.299 110 Q C -0.381 175.759 176.000 0.233 0.000 1.353 110 Q CA 0.368 56.283 55.803 0.187 0.000 0.828 110 Q CB -2.116 26.725 28.738 0.171 0.000 1.157 110 Q HN 0.335 nan 8.270 nan 0.000 0.436 111 V N -2.707 117.316 119.914 0.182 0.000 2.644 111 V HA 0.463 4.583 4.120 -0.000 0.000 0.295 111 V C 0.404 176.295 176.094 -0.338 0.000 1.053 111 V CA -0.824 61.363 62.300 -0.189 0.000 0.987 111 V CB 2.006 33.752 31.823 -0.129 0.000 1.006 111 V HN 0.185 nan 8.190 nan 0.000 0.472 112 D N 5.865 125.743 120.400 -0.870 0.000 2.401 112 D HA 0.187 4.827 4.640 -0.000 0.000 0.254 112 D C -1.267 174.627 176.300 -0.675 0.000 1.192 112 D CA -1.554 52.122 54.000 -0.541 0.000 0.885 112 D CB 1.939 42.492 40.800 -0.411 0.000 1.147 112 D HN 0.561 nan 8.370 nan 0.000 0.478 113 P HA -0.155 nan 4.420 nan 0.000 0.225 113 P C 0.923 177.804 177.300 -0.698 0.000 1.148 113 P CA 0.840 63.354 63.100 -0.975 0.000 0.779 113 P CB 0.120 31.180 31.700 -1.067 0.000 0.780 114 E N -0.483 119.352 120.200 -0.608 0.000 2.268 114 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 114 E C 1.127 177.425 176.600 -0.504 0.000 0.995 114 E CA 0.908 56.993 56.400 -0.526 0.000 0.836 114 E CB -0.997 28.347 29.700 -0.594 0.000 0.763 114 E HN 0.239 nan 8.360 nan 0.000 0.491 115 Y N -0.423 119.683 120.300 -0.323 0.000 2.544 115 Y HA 0.073 4.623 4.550 -0.000 0.000 0.286 115 Y C 1.387 177.199 175.900 -0.147 0.000 1.141 115 Y CA 0.068 58.079 58.100 -0.149 0.000 1.299 115 Y CB -0.185 38.250 38.460 -0.042 0.000 1.030 115 Y HN -0.001 nan 8.280 nan 0.000 0.543 116 F N 1.220 121.154 119.950 -0.026 0.000 2.069 116 F HA -0.256 4.270 4.527 -0.000 0.000 0.298 116 F C 2.317 178.070 175.800 -0.078 0.000 1.113 116 F CA 1.651 59.594 58.000 -0.096 0.000 1.214 116 F CB -0.953 37.956 39.000 -0.151 0.000 0.978 116 F HN 0.104 nan 8.300 nan 0.000 0.474 117 K N -0.018 120.462 120.400 0.133 0.000 2.283 117 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 117 K C 1.752 178.405 176.600 0.090 0.000 1.048 117 K CA 1.525 57.856 56.287 0.073 0.000 0.948 117 K CB -0.815 31.707 32.500 0.037 0.000 0.742 117 K HN 0.189 nan 8.250 nan 0.000 0.458 118 V N 1.570 121.567 119.914 0.138 0.000 2.323 118 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 118 V C 2.255 178.464 176.094 0.192 0.000 1.041 118 V CA 1.296 63.735 62.300 0.231 0.000 1.025 118 V CB -0.483 31.604 31.823 0.440 0.000 0.656 118 V HN 0.284 nan 8.190 nan 0.000 0.451 119 L N 1.144 122.343 121.223 -0.040 0.000 2.056 119 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 119 L C 2.449 179.300 176.870 -0.032 0.000 1.078 119 L CA 2.269 56.934 54.840 -0.291 0.000 0.749 119 L CB -1.067 40.593 42.059 -0.665 0.000 0.901 119 L HN 0.210 nan 8.230 nan 0.000 0.433 120 A N -0.308 122.517 122.820 0.008 0.000 1.940 120 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 120 A C 2.472 180.114 177.584 0.095 0.000 1.176 120 A CA 1.932 53.993 52.037 0.040 0.000 0.631 120 A CB -1.179 17.827 19.000 0.009 0.000 0.814 120 A HN 0.595 nan 8.150 nan 0.000 0.446 121 A N -0.520 122.361 122.820 0.103 0.000 1.902 121 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 121 A C 2.229 179.901 177.584 0.146 0.000 1.181 121 A CA 1.882 53.993 52.037 0.124 0.000 0.623 121 A CB -0.982 18.091 19.000 0.120 0.000 0.818 121 A HN 0.443 nan 8.150 nan 0.000 0.443 122 V N 0.371 120.379 119.914 0.157 0.000 2.343 122 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 122 V C 2.420 178.613 176.094 0.165 0.000 1.051 122 V CA 2.027 64.426 62.300 0.164 0.000 1.036 122 V CB -0.781 31.163 31.823 0.202 0.000 0.654 122 V HN 0.575 nan 8.190 nan 0.000 0.451 123 I N 0.597 121.278 120.570 0.186 0.000 2.179 123 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 123 I C 2.722 179.030 176.117 0.318 0.000 1.088 123 I CA 1.568 63.022 61.300 0.257 0.000 1.357 123 I CB -0.691 37.483 38.000 0.290 0.000 1.051 123 I HN 0.292 nan 8.210 nan 0.000 0.409 124 A N 0.483 123.516 122.820 0.356 0.000 1.877 124 A HA -0.313 4.007 4.320 -0.000 0.000 0.216 124 A C 1.991 179.669 177.584 0.156 0.000 1.186 124 A CA 2.404 54.682 52.037 0.403 0.000 0.620 124 A CB -0.884 18.344 19.000 0.381 0.000 0.822 124 A HN 0.439 nan 8.150 nan 0.000 0.443 125 D N -1.312 119.169 120.400 0.135 0.000 2.149 125 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 125 D C 1.950 178.277 176.300 0.046 0.000 0.990 125 D CA 1.949 55.998 54.000 0.082 0.000 0.839 125 D CB 0.026 40.879 40.800 0.089 0.000 0.948 125 D HN 0.416 nan 8.370 nan 0.000 0.460 126 T N -1.049 113.540 114.554 0.059 0.000 2.770 126 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 126 T C 2.050 176.734 174.700 -0.028 0.000 1.039 126 T CA 0.892 63.010 62.100 0.029 0.000 1.142 126 T CB -0.228 68.675 68.868 0.059 0.000 0.868 126 T HN -0.030 nan 8.240 nan 0.000 0.435 127 V N 0.931 120.801 119.914 -0.073 0.000 2.270 127 V HA 0.195 4.315 4.120 -0.000 0.000 0.245 127 V C 1.286 177.222 176.094 -0.263 0.000 1.043 127 V CA 1.373 63.543 62.300 -0.216 0.000 1.014 127 V CB -0.559 30.982 31.823 -0.469 0.000 0.645 127 V HN 0.555 nan 8.190 nan 0.000 0.447 128 A N -0.555 122.090 122.820 -0.292 0.000 3.044 128 A HA 0.709 5.029 4.320 -0.000 0.000 0.289 128 A C -0.111 177.435 177.584 -0.062 0.000 1.236 128 A CA 0.080 52.016 52.037 -0.170 0.000 0.871 128 A CB -0.069 18.809 19.000 -0.203 0.000 1.424 128 A HN 0.595 nan 8.150 nan 0.000 0.564 129 A N 0.307 123.115 122.820 -0.019 0.000 2.566 129 A HA 0.486 4.806 4.320 -0.000 0.000 0.245 129 A C 1.739 179.343 177.584 0.033 0.000 1.056 129 A CA 1.305 53.358 52.037 0.025 0.000 0.757 129 A CB -0.310 18.706 19.000 0.026 0.000 0.979 129 A HN 2.635 nan 8.150 nan 0.000 0.508 130 G N 1.981 110.813 108.800 0.053 0.000 2.268 130 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.240 130 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.240 130 G C 0.180 175.115 174.900 0.058 0.000 1.010 130 G CA 0.542 45.672 45.100 0.049 0.000 0.618 130 G HN 1.122 nan 8.290 nan 0.000 0.516 131 D N 1.208 121.649 120.400 0.069 0.000 2.382 131 D HA 0.608 5.248 4.640 -0.000 0.000 0.259 131 D C 1.558 177.924 176.300 0.110 0.000 1.224 131 D CA 1.016 55.067 54.000 0.086 0.000 0.894 131 D CB 0.812 41.669 40.800 0.095 0.000 1.127 131 D HN 0.566 nan 8.370 nan 0.000 0.487 132 A N 3.519 126.384 122.820 0.076 0.000 2.015 132 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 132 A C 2.081 179.703 177.584 0.063 0.000 1.163 132 A CA 1.499 53.573 52.037 0.061 0.000 0.646 132 A CB -0.702 18.320 19.000 0.038 0.000 0.806 132 A HN 0.668 nan 8.150 nan 0.000 0.448 133 G N -1.288 107.560 108.800 0.079 0.000 2.421 133 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 133 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 133 G C 1.423 176.373 174.900 0.083 0.000 1.171 133 G CA 1.087 46.229 45.100 0.069 0.000 0.775 133 G HN 0.434 nan 8.290 nan 0.000 0.543 134 F N 1.449 121.398 119.950 -0.002 0.000 2.186 134 F HA 0.050 4.577 4.527 -0.000 0.000 0.299 134 F C 2.701 178.492 175.800 -0.014 0.000 1.090 134 F CA 1.565 59.561 58.000 -0.006 0.000 1.307 134 F CB 0.023 39.038 39.000 0.026 0.000 1.019 134 F HN 0.206 nan 8.300 nan 0.000 0.489 135 E N -0.168 120.091 120.200 0.099 0.000 2.153 135 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 135 E C 2.181 178.743 176.600 -0.062 0.000 0.988 135 E CA 1.024 57.437 56.400 0.022 0.000 0.811 135 E CB -0.160 29.573 29.700 0.055 0.000 0.746 135 E HN 0.381 nan 8.360 nan 0.000 0.466 136 K N 0.956 121.319 120.400 -0.061 0.000 2.057 136 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 136 K C 2.252 178.764 176.600 -0.147 0.000 1.050 136 K CA 0.593 56.831 56.287 -0.082 0.000 0.935 136 K CB -0.034 32.433 32.500 -0.055 0.000 0.715 136 K HN 0.115 nan 8.250 nan 0.000 0.439 137 L N 0.726 121.815 121.223 -0.225 0.000 2.017 137 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 137 L C 2.279 178.942 176.870 -0.345 0.000 1.073 137 L CA 1.353 56.003 54.840 -0.317 0.000 0.745 137 L CB -0.271 41.507 42.059 -0.469 0.000 0.894 137 L HN 0.374 nan 8.230 nan 0.000 0.432 138 M N -0.824 118.543 119.600 -0.388 0.000 2.159 138 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 138 M C 2.390 178.582 176.300 -0.180 0.000 1.063 138 M CA 1.357 56.482 55.300 -0.291 0.000 1.110 138 M CB -1.249 31.219 32.600 -0.220 0.000 1.374 138 M HN 0.195 nan 8.290 nan 0.000 0.411 139 S N 0.397 116.012 115.700 -0.143 0.000 2.368 139 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 139 S C 1.958 176.488 174.600 -0.117 0.000 1.029 139 S CA 1.119 59.258 58.200 -0.102 0.000 0.988 139 S CB -0.188 62.967 63.200 -0.075 0.000 0.838 139 S HN 0.447 nan 8.310 nan 0.000 0.462 140 M N 0.748 120.266 119.600 -0.137 0.000 2.080 140 M HA -0.093 4.387 4.480 -0.000 0.000 0.260 140 M C 1.981 178.188 176.300 -0.155 0.000 1.068 140 M CA 1.515 56.734 55.300 -0.134 0.000 1.109 140 M CB -0.616 31.898 32.600 -0.143 0.000 1.342 140 M HN 0.268 nan 8.290 nan 0.000 0.405 141 I N -0.468 119.988 120.570 -0.189 0.000 2.179 141 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 141 I C 2.461 178.441 176.117 -0.230 0.000 1.088 141 I CA 1.178 62.350 61.300 -0.214 0.000 1.357 141 I CB -0.455 37.403 38.000 -0.237 0.000 1.051 141 I HN 0.416 nan 8.210 nan 0.000 0.409 142 C N 0.723 119.908 119.300 -0.192 0.000 2.425 142 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 142 C C 2.723 177.619 174.990 -0.156 0.000 1.280 142 C CA 0.468 59.379 59.018 -0.179 0.000 1.744 142 C CB -0.873 26.822 27.740 -0.075 0.000 1.989 142 C HN 0.434 nan 8.230 nan 0.000 0.491 143 I N 0.560 121.059 120.570 -0.119 0.000 2.226 143 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 143 I C 2.396 178.453 176.117 -0.099 0.000 1.100 143 I CA 1.579 62.826 61.300 -0.089 0.000 1.374 143 I CB -0.383 37.573 38.000 -0.075 0.000 1.057 143 I HN 0.328 nan 8.210 nan 0.000 0.413 144 L N -0.002 121.142 121.223 -0.132 0.000 2.093 144 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 144 L C 2.408 179.179 176.870 -0.164 0.000 1.085 144 L CA 1.060 55.823 54.840 -0.129 0.000 0.755 144 L CB -0.346 41.632 42.059 -0.135 0.000 0.904 144 L HN 0.264 nan 8.230 nan 0.000 0.435 145 L N -0.610 120.438 121.223 -0.292 0.000 2.362 145 L HA -0.142 4.198 4.340 -0.000 0.000 0.219 145 L C 2.337 179.069 176.870 -0.231 0.000 1.134 145 L CA 0.922 55.474 54.840 -0.480 0.000 0.807 145 L CB -0.263 41.135 42.059 -1.102 0.000 0.927 145 L HN 0.228 nan 8.230 nan 0.000 0.447 146 R N -1.079 119.382 120.500 -0.067 0.000 2.312 146 R HA 0.020 4.360 4.340 -0.000 0.000 0.205 146 R C 2.391 178.812 176.300 0.202 0.000 0.904 146 R CA 0.724 56.914 56.100 0.150 0.000 1.052 146 R CB 0.159 30.479 30.300 0.033 0.000 1.014 146 R HN 0.366 nan 8.270 nan 0.000 0.503 147 S N 0.840 116.587 115.700 0.077 0.000 2.402 147 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 147 S C 1.968 176.603 174.600 0.059 0.000 1.030 147 S CA 1.259 59.487 58.200 0.046 0.000 1.003 147 S CB -0.045 63.150 63.200 -0.008 0.000 0.813 147 S HN 0.319 nan 8.310 nan 0.000 0.477 148 A N -0.511 122.345 122.820 0.060 0.000 2.251 148 A HA 0.421 4.741 4.320 -0.000 0.000 0.209 148 A C 0.399 177.930 177.584 -0.088 0.000 1.187 148 A CA -0.317 51.695 52.037 -0.042 0.000 0.823 148 A CB -0.376 18.550 19.000 -0.124 0.000 0.846 148 A HN 0.526 nan 8.150 nan 0.000 0.486 149 Y N 0.000 120.308 120.300 0.013 0.000 2.660 149 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 149 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 149 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 149 Y HN 0.000 nan 8.280 nan 0.000 0.758