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 3lme_1_B DATA FIRST_RESID 28 DATA SEQUENCE SLKIIAPTDK TITPSGTWSI GARAGDFVFI GGMHGTDRVT GKMVDGDEAR DATA SEQUENCE IRRMFDNMLA AAEAAGATKA DAVRLTVFVT DVAKYRPVVN KVQKDIWGDG DATA SEQUENCE PYPPRTVLQV PALDQGDIAE IDGTFYAPA 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.632 174.600 0.053 0.000 1.055 28 S CA 0.000 58.226 58.200 0.044 0.000 1.107 28 S CB 0.000 63.219 63.200 0.032 0.000 0.593 29 L N 1.647 122.899 121.223 0.048 0.000 2.417 29 L HA 0.683 5.023 4.340 -0.000 0.000 0.268 29 L C -0.622 176.281 176.870 0.054 0.000 1.158 29 L CA -0.283 54.592 54.840 0.060 0.000 0.819 29 L CB 0.697 42.781 42.059 0.042 0.000 1.112 29 L HN 0.681 nan 8.230 nan 0.000 0.458 30 K N 5.712 126.153 120.400 0.068 0.000 2.616 30 K HA 0.327 4.647 4.320 -0.000 0.000 0.241 30 K C -0.814 175.823 176.600 0.061 0.000 0.961 30 K CA -0.748 55.572 56.287 0.055 0.000 0.942 30 K CB 1.025 33.556 32.500 0.052 0.000 1.153 30 K HN 0.544 nan 8.250 nan 0.000 0.452 31 I N 5.075 125.674 120.570 0.048 0.000 2.683 31 I HA -0.007 4.163 4.170 -0.000 0.000 0.286 31 I C 0.966 177.111 176.117 0.047 0.000 1.175 31 I CA -0.057 61.274 61.300 0.051 0.000 1.429 31 I CB 0.068 38.089 38.000 0.035 0.000 1.371 31 I HN 0.425 nan 8.210 nan 0.000 0.569 32 I N 5.816 126.420 120.570 0.057 0.000 2.452 32 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 32 I C 0.813 176.949 176.117 0.032 0.000 1.079 32 I CA -0.175 61.151 61.300 0.042 0.000 1.387 32 I CB 0.669 38.697 38.000 0.045 0.000 1.404 32 I HN 0.637 nan 8.210 nan 0.000 0.522 33 A N 8.669 131.500 122.820 0.017 0.000 2.401 33 A HA 0.548 4.868 4.320 -0.000 0.000 0.259 33 A C -2.172 175.417 177.584 0.008 0.000 1.103 33 A CA -1.272 50.770 52.037 0.008 0.000 0.789 33 A CB -0.272 18.729 19.000 0.001 0.000 1.035 33 A HN 0.454 nan 8.150 nan 0.000 0.491 34 P HA 0.274 nan 4.420 nan 0.000 0.270 34 P C 0.044 177.346 177.300 0.004 0.000 1.221 34 P CA 0.297 63.402 63.100 0.008 0.000 0.788 34 P CB 0.534 32.232 31.700 -0.003 0.000 0.904 35 T N -0.651 113.907 114.554 0.007 0.000 2.792 35 T HA 0.130 4.480 4.350 -0.000 0.000 0.303 35 T C 0.206 174.908 174.700 0.004 0.000 1.310 35 T CA -0.471 61.631 62.100 0.002 0.000 1.007 35 T CB 0.874 69.742 68.868 -0.001 0.000 1.335 35 T HN 0.422 nan 8.240 nan 0.000 0.504 36 D N 0.540 120.940 120.400 0.001 0.000 2.350 36 D HA -0.042 4.598 4.640 -0.000 0.000 0.216 36 D C 0.976 177.278 176.300 0.004 0.000 0.968 36 D CA 0.830 54.831 54.000 0.002 0.000 0.894 36 D CB 0.263 41.063 40.800 -0.001 0.000 0.909 36 D HN 0.269 nan 8.370 nan 0.000 0.520 37 K N -0.584 119.817 120.400 0.002 0.000 2.353 37 K HA 0.176 4.496 4.320 -0.000 0.000 0.195 37 K C 0.366 176.973 176.600 0.011 0.000 1.031 37 K CA 0.171 56.460 56.287 0.003 0.000 1.079 37 K CB 1.161 33.657 32.500 -0.006 0.000 0.857 37 K HN -0.070 nan 8.250 nan 0.000 0.535 38 T N 0.292 114.856 114.554 0.016 0.000 2.950 38 T HA 0.357 4.707 4.350 -0.000 0.000 0.288 38 T C -0.388 174.338 174.700 0.045 0.000 1.035 38 T CA -0.691 61.425 62.100 0.028 0.000 1.028 38 T CB 1.197 70.079 68.868 0.023 0.000 1.109 38 T HN -0.141 nan 8.240 nan 0.000 0.514 39 I N 1.892 122.503 120.570 0.069 0.000 2.720 39 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 39 I C 0.621 176.795 176.117 0.095 0.000 1.090 39 I CA 0.217 61.577 61.300 0.099 0.000 1.384 39 I CB 1.440 39.526 38.000 0.143 0.000 1.420 39 I HN 0.572 nan 8.210 nan 0.000 0.575 40 T N 7.248 121.854 114.554 0.086 0.000 2.770 40 T HA 0.319 4.669 4.350 -0.000 0.000 0.297 40 T C -2.151 172.539 174.700 -0.016 0.000 0.997 40 T CA -1.057 61.059 62.100 0.027 0.000 0.949 40 T CB 1.049 69.919 68.868 0.004 0.000 0.941 40 T HN 0.403 nan 8.240 nan 0.000 0.457 41 P HA 0.163 nan 4.420 nan 0.000 0.266 41 P C -0.408 176.531 177.300 -0.601 0.000 1.195 41 P CA -0.291 62.391 63.100 -0.697 0.000 0.768 41 P CB 0.578 31.855 31.700 -0.706 0.000 0.838 42 S N 0.751 116.000 115.700 -0.751 0.000 2.606 42 S HA 0.630 5.100 4.470 -0.000 0.000 0.156 42 S C -0.052 174.384 174.600 -0.273 0.000 1.308 42 S CA -0.056 57.950 58.200 -0.324 0.000 1.228 42 S CB -0.119 63.040 63.200 -0.069 0.000 1.568 42 S HN 0.913 nan 8.310 nan 0.000 0.397 43 G N 0.993 109.502 108.800 -0.485 0.000 2.333 43 G HA2 0.362 4.322 3.960 -0.000 0.000 0.288 43 G HA3 0.362 4.322 3.960 -0.000 0.000 0.288 43 G C -0.446 174.184 174.900 -0.451 0.000 1.286 43 G CA -0.053 44.874 45.100 -0.289 0.000 0.865 43 G HN 0.939 nan 8.290 nan 0.000 0.506 44 T N -0.629 113.880 114.554 -0.075 0.000 3.783 44 T HA 0.565 4.915 4.350 -0.000 0.000 0.262 44 T C -0.022 174.769 174.700 0.152 0.000 1.381 44 T CA 0.139 62.238 62.100 -0.001 0.000 1.155 44 T CB -1.009 67.901 68.868 0.071 0.000 1.256 44 T HN 1.283 nan 8.240 nan 0.000 0.807 45 W N -1.417 119.885 121.300 0.003 0.000 2.937 45 W HA 0.670 5.330 4.660 -0.000 0.000 0.360 45 W C -1.618 174.905 176.519 0.008 0.000 1.215 45 W CA -1.122 56.225 57.345 0.003 0.000 1.183 45 W CB 0.731 30.193 29.460 0.004 0.000 1.458 45 W HN 0.071 nan 8.180 nan 0.000 0.574 46 S N 0.792 116.716 115.700 0.372 0.000 2.600 46 S HA 0.380 4.850 4.470 -0.000 0.000 0.300 46 S C 1.233 176.068 174.600 0.391 0.000 1.087 46 S CA -0.614 57.729 58.200 0.238 0.000 0.965 46 S CB 1.890 65.173 63.200 0.140 0.000 1.089 46 S HN 0.526 nan 8.310 nan 0.000 0.496 47 I N -0.007 120.730 120.570 0.279 0.000 2.286 47 I HA 0.293 4.463 4.170 -0.000 0.000 0.248 47 I C 0.865 177.088 176.117 0.177 0.000 1.115 47 I CA 0.990 62.440 61.300 0.251 0.000 1.392 47 I CB -0.408 37.693 38.000 0.168 0.000 1.065 47 I HN 0.631 nan 8.210 nan 0.000 0.418 48 G N 0.105 108.998 108.800 0.154 0.000 2.320 48 G HA2 0.634 4.594 3.960 -0.000 0.000 0.296 48 G HA3 0.634 4.594 3.960 -0.000 0.000 0.296 48 G C -2.098 172.889 174.900 0.146 0.000 1.306 48 G CA -0.262 44.932 45.100 0.157 0.000 0.836 48 G HN 0.577 nan 8.290 nan 0.000 0.517 49 A N -0.449 122.487 122.820 0.195 0.000 2.475 49 A HA 0.908 5.228 4.320 -0.000 0.000 0.301 49 A C -0.384 177.354 177.584 0.258 0.000 1.059 49 A CA -0.536 51.613 52.037 0.187 0.000 0.710 49 A CB 1.932 21.021 19.000 0.149 0.000 1.288 49 A HN 1.204 nan 8.150 nan 0.000 0.408 50 R N 1.125 121.740 120.500 0.191 0.000 2.346 50 R HA 0.711 5.051 4.340 -0.000 0.000 0.311 50 R C -0.686 175.752 176.300 0.229 0.000 0.983 50 R CA 0.099 56.324 56.100 0.208 0.000 0.880 50 R CB 1.278 31.649 30.300 0.118 0.000 1.100 50 R HN 1.126 nan 8.270 nan 0.000 0.453 51 A N 3.827 126.840 122.820 0.323 0.000 2.357 51 A HA 0.606 4.926 4.320 -0.000 0.000 0.295 51 A C 0.587 178.361 177.584 0.316 0.000 1.121 51 A CA -0.117 52.094 52.037 0.290 0.000 0.742 51 A CB 1.131 20.323 19.000 0.320 0.000 1.181 51 A HN 1.104 nan 8.150 nan 0.000 0.454 52 G N 2.261 111.190 108.800 0.215 0.000 2.672 52 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.332 52 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.332 52 G C 0.461 175.470 174.900 0.181 0.000 1.213 52 G CA 1.059 46.279 45.100 0.201 0.000 0.980 52 G HN 0.681 nan 8.290 nan 0.000 0.548 53 D N 0.813 121.355 120.400 0.236 0.000 2.328 53 D HA 0.376 5.016 4.640 -0.000 0.000 0.221 53 D C 0.318 176.530 176.300 -0.147 0.000 1.072 53 D CA 0.355 54.348 54.000 -0.012 0.000 0.850 53 D CB 0.098 40.858 40.800 -0.065 0.000 0.922 53 D HN 0.170 nan 8.370 nan 0.000 0.516 54 F N -0.251 119.775 119.950 0.127 0.000 2.561 54 F HA 0.454 4.981 4.527 0.000 0.000 0.321 54 F C 0.041 175.859 175.800 0.030 0.000 1.065 54 F CA -1.053 56.989 58.000 0.069 0.000 0.934 54 F CB 2.070 41.070 39.000 -0.001 0.000 1.215 54 F HN -0.439 nan 8.300 nan 0.000 0.471 55 V N 2.770 122.768 119.914 0.141 0.000 2.531 55 V HA 0.403 4.523 4.120 -0.000 0.000 0.301 55 V C -1.100 175.039 176.094 0.074 0.000 1.034 55 V CA -0.949 61.441 62.300 0.149 0.000 0.865 55 V CB 1.644 33.515 31.823 0.079 0.000 0.995 55 V HN 0.485 nan 8.190 nan 0.000 0.424 56 F N 5.192 125.283 119.950 0.235 0.000 2.426 56 F HA 0.616 5.143 4.527 0.000 0.000 0.348 56 F C -0.012 175.891 175.800 0.171 0.000 1.124 56 F CA -0.782 57.348 58.000 0.217 0.000 1.008 56 F CB 1.477 40.564 39.000 0.146 0.000 1.139 56 F HN 0.184 nan 8.300 nan 0.000 0.452 57 I N 2.683 123.458 120.570 0.341 0.000 2.359 57 I HA 0.383 4.553 4.170 -0.000 0.000 0.294 57 I C 0.813 177.037 176.117 0.179 0.000 0.987 57 I CA -0.634 60.798 61.300 0.221 0.000 1.225 57 I CB 0.895 39.005 38.000 0.184 0.000 1.366 57 I HN 0.631 nan 8.210 nan 0.000 0.466 58 G N 3.595 112.466 108.800 0.119 0.000 2.611 58 G HA2 0.410 4.370 3.960 -0.000 0.000 0.273 58 G HA3 0.410 4.370 3.960 -0.000 0.000 0.273 58 G C 0.355 175.221 174.900 -0.057 0.000 1.305 58 G CA -0.469 44.652 45.100 0.035 0.000 1.010 58 G HN 0.815 nan 8.290 nan 0.000 0.509 59 G N -0.594 108.103 108.800 -0.173 0.000 2.305 59 G HA2 0.392 4.352 3.960 -0.000 0.000 0.243 59 G HA3 0.392 4.352 3.960 -0.000 0.000 0.243 59 G C 0.001 174.686 174.900 -0.358 0.000 1.288 59 G CA -0.155 44.787 45.100 -0.263 0.000 0.901 59 G HN 0.291 nan 8.290 nan 0.000 0.516 60 M N 2.338 121.753 119.600 -0.309 0.000 2.383 60 M HA 0.381 4.861 4.480 -0.000 0.000 0.325 60 M C -0.430 175.661 176.300 -0.348 0.000 1.092 60 M CA -0.646 54.487 55.300 -0.280 0.000 0.961 60 M CB 2.075 34.603 32.600 -0.121 0.000 1.672 60 M HN 0.550 nan 8.290 nan 0.000 0.438 61 H N 0.033 119.062 119.070 -0.068 0.000 2.754 61 H HA 0.460 5.016 4.556 -0.000 0.000 0.352 61 H C 0.433 175.744 175.328 -0.028 0.000 1.213 61 H CA -0.674 55.341 56.048 -0.056 0.000 1.244 61 H CB 1.335 31.064 29.762 -0.054 0.000 1.843 61 H HN 0.869 nan 8.280 nan 0.000 0.587 62 G N 1.379 110.258 108.800 0.131 0.000 3.541 62 G HA2 0.159 4.119 3.960 -0.000 0.000 0.253 62 G HA3 0.159 4.119 3.960 -0.000 0.000 0.253 62 G C 0.231 175.172 174.900 0.068 0.000 1.017 62 G CA -0.279 44.869 45.100 0.079 0.000 1.832 62 G HN 0.549 nan 8.290 nan 0.000 0.649 63 T N -2.317 112.287 114.554 0.083 0.000 2.943 63 T HA 0.427 4.777 4.350 -0.000 0.000 0.284 63 T C -0.355 174.381 174.700 0.061 0.000 1.015 63 T CA -0.854 61.285 62.100 0.065 0.000 1.042 63 T CB 2.320 71.234 68.868 0.077 0.000 1.055 63 T HN 0.107 nan 8.240 nan 0.000 0.500 64 D N 0.053 120.483 120.400 0.049 0.000 2.343 64 D HA 0.146 4.786 4.640 -0.000 0.000 0.255 64 D C 1.774 178.104 176.300 0.051 0.000 1.187 64 D CA -0.712 53.314 54.000 0.045 0.000 0.875 64 D CB 0.860 41.681 40.800 0.034 0.000 1.136 64 D HN 0.649 nan 8.370 nan 0.000 0.469 65 R N 2.152 122.683 120.500 0.050 0.000 2.154 65 R HA -0.205 4.135 4.340 -0.000 0.000 0.248 65 R C 1.177 177.504 176.300 0.046 0.000 1.155 65 R CA 1.515 57.647 56.100 0.053 0.000 0.979 65 R CB -0.749 29.578 30.300 0.044 0.000 0.869 65 R HN 0.361 nan 8.270 nan 0.000 0.452 66 V N 1.084 121.019 119.914 0.035 0.000 2.331 66 V HA -0.145 3.975 4.120 -0.000 0.000 0.242 66 V C 2.624 178.736 176.094 0.029 0.000 1.034 66 V CA 2.019 64.335 62.300 0.028 0.000 1.027 66 V CB -0.248 31.587 31.823 0.021 0.000 0.667 66 V HN 0.688 nan 8.190 nan 0.000 0.457 67 T N -2.427 112.145 114.554 0.030 0.000 3.054 67 T HA 0.209 4.559 4.350 -0.000 0.000 0.259 67 T C 1.734 176.455 174.700 0.035 0.000 1.092 67 T CA 1.194 63.311 62.100 0.028 0.000 1.121 67 T CB 0.402 69.284 68.868 0.023 0.000 0.912 67 T HN 0.988 nan 8.240 nan 0.000 0.489 68 G N 1.514 110.342 108.800 0.047 0.000 2.189 68 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.267 68 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.267 68 G C 0.194 175.119 174.900 0.043 0.000 0.975 68 G CA 0.377 45.513 45.100 0.060 0.000 0.644 68 G HN 0.628 nan 8.290 nan 0.000 0.537 69 K N 0.386 120.804 120.400 0.030 0.000 2.326 69 K HA 0.380 4.700 4.320 -0.000 0.000 0.275 69 K C 1.112 177.722 176.600 0.017 0.000 1.018 69 K CA -0.265 56.033 56.287 0.018 0.000 0.962 69 K CB 0.404 32.914 32.500 0.016 0.000 0.953 69 K HN 0.334 nan 8.250 nan 0.000 0.475 70 M N 2.761 122.362 119.600 0.003 0.000 2.217 70 M HA 0.023 4.503 4.480 -0.000 0.000 0.352 70 M C 0.169 176.475 176.300 0.010 0.000 1.376 70 M CA -0.269 55.031 55.300 0.001 0.000 1.107 70 M CB 0.685 33.270 32.600 -0.025 0.000 1.723 70 M HN 0.158 nan 8.290 nan 0.000 0.461 71 V N 4.032 123.958 119.914 0.020 0.000 2.788 71 V HA -0.085 4.035 4.120 -0.000 0.000 0.307 71 V C 0.347 176.453 176.094 0.020 0.000 1.069 71 V CA 0.285 62.600 62.300 0.023 0.000 1.173 71 V CB 0.320 32.162 31.823 0.032 0.000 0.925 71 V HN 0.706 nan 8.190 nan 0.000 0.492 72 D N 3.176 123.588 120.400 0.021 0.000 2.302 72 D HA 0.512 5.152 4.640 -0.000 0.000 0.248 72 D C 0.476 176.794 176.300 0.029 0.000 1.094 72 D CA 1.163 55.177 54.000 0.023 0.000 0.897 72 D CB 1.449 42.262 40.800 0.022 0.000 1.200 72 D HN 1.024 nan 8.370 nan 0.000 0.429 73 G N 2.509 111.329 108.800 0.034 0.000 3.355 73 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 73 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 73 G C 0.389 175.319 174.900 0.050 0.000 1.097 73 G CA -0.695 44.431 45.100 0.044 0.000 0.881 73 G HN 0.314 nan 8.290 nan 0.000 0.550 74 D N 0.645 121.088 120.400 0.072 0.000 2.127 74 D HA -0.132 4.508 4.640 -0.000 0.000 0.190 74 D C 2.025 178.368 176.300 0.072 0.000 1.000 74 D CA 1.841 55.892 54.000 0.086 0.000 0.839 74 D CB 0.005 40.915 40.800 0.184 0.000 0.955 74 D HN 0.771 nan 8.370 nan 0.000 0.446 75 E N 0.068 120.319 120.200 0.085 0.000 2.051 75 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 75 E C 2.036 178.680 176.600 0.073 0.000 0.991 75 E CA 1.097 57.547 56.400 0.082 0.000 0.799 75 E CB -0.114 29.629 29.700 0.071 0.000 0.748 75 E HN 0.194 nan 8.360 nan 0.000 0.449 76 A N 1.335 124.191 122.820 0.060 0.000 1.948 76 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 76 A C 2.198 179.820 177.584 0.063 0.000 1.177 76 A CA 1.849 53.920 52.037 0.056 0.000 0.636 76 A CB -0.633 18.394 19.000 0.044 0.000 0.815 76 A HN 0.236 nan 8.150 nan 0.000 0.449 77 R N -0.733 119.799 120.500 0.054 0.000 2.075 77 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 77 R C 1.896 178.240 176.300 0.074 0.000 1.126 77 R CA 1.524 57.652 56.100 0.047 0.000 0.963 77 R CB -0.301 30.007 30.300 0.013 0.000 0.858 77 R HN 0.542 nan 8.270 nan 0.000 0.435 78 I N 0.310 120.935 120.570 0.091 0.000 2.546 78 I HA -0.176 3.994 4.170 -0.000 0.000 0.255 78 I C 2.454 178.754 176.117 0.306 0.000 1.163 78 I CA 0.565 61.968 61.300 0.172 0.000 1.457 78 I CB -0.093 38.005 38.000 0.163 0.000 1.092 78 I HN 0.088 nan 8.210 nan 0.000 0.434 79 R N 1.344 121.966 120.500 0.202 0.000 2.070 79 R HA -0.188 4.152 4.340 -0.000 0.000 0.233 79 R C 2.281 178.697 176.300 0.194 0.000 1.137 79 R CA 1.664 57.877 56.100 0.188 0.000 0.945 79 R CB -0.521 29.839 30.300 0.100 0.000 0.845 79 R HN 0.009 nan 8.270 nan 0.000 0.430 80 R N 0.306 120.885 120.500 0.132 0.000 2.103 80 R HA -0.105 4.235 4.340 -0.000 0.000 0.242 80 R C 2.310 178.677 176.300 0.113 0.000 1.142 80 R CA 2.229 58.392 56.100 0.106 0.000 0.960 80 R CB -0.667 29.678 30.300 0.076 0.000 0.858 80 R HN 0.470 nan 8.270 nan 0.000 0.439 81 M N -1.109 118.556 119.600 0.108 0.000 2.065 81 M HA -0.196 4.284 4.480 -0.000 0.000 0.259 81 M C 1.596 177.910 176.300 0.023 0.000 1.069 81 M CA 1.918 57.237 55.300 0.032 0.000 1.110 81 M CB -0.267 32.318 32.600 -0.025 0.000 1.328 81 M HN 0.164 nan 8.290 nan 0.000 0.405 82 F N 1.172 121.172 119.950 0.084 0.000 2.126 82 F HA -0.279 4.248 4.527 0.000 0.000 0.299 82 F C 2.190 178.034 175.800 0.073 0.000 1.096 82 F CA 1.819 59.886 58.000 0.112 0.000 1.255 82 F CB -0.626 38.460 39.000 0.143 0.000 0.997 82 F HN 0.272 nan 8.300 nan 0.000 0.479 83 D N -0.315 120.220 120.400 0.225 0.000 2.144 83 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 83 D C 1.809 178.155 176.300 0.077 0.000 0.978 83 D CA 1.124 55.195 54.000 0.118 0.000 0.833 83 D CB -0.585 40.265 40.800 0.084 0.000 0.961 83 D HN 0.424 nan 8.370 nan 0.000 0.470 84 N N 0.236 118.980 118.700 0.073 0.000 2.106 84 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 84 N C 1.971 177.505 175.510 0.041 0.000 1.029 84 N CA 0.568 53.648 53.050 0.050 0.000 0.848 84 N CB -0.079 38.436 38.487 0.047 0.000 1.007 84 N HN 0.082 nan 8.380 nan 0.000 0.423 85 M N 1.005 120.634 119.600 0.048 0.000 2.082 85 M HA -0.194 4.286 4.480 -0.000 0.000 0.258 85 M C 1.636 177.963 176.300 0.045 0.000 1.069 85 M CA 1.683 57.022 55.300 0.066 0.000 1.102 85 M CB -0.057 32.602 32.600 0.098 0.000 1.336 85 M HN 0.138 nan 8.290 nan 0.000 0.404 86 L N -0.232 121.031 121.223 0.066 0.000 2.131 86 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 86 L C 2.773 179.602 176.870 -0.069 0.000 1.087 86 L CA 0.847 55.678 54.840 -0.014 0.000 0.767 86 L CB -1.026 41.042 42.059 0.014 0.000 0.917 86 L HN 0.365 nan 8.230 nan 0.000 0.441 87 A N 0.526 123.330 122.820 -0.027 0.000 1.865 87 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 87 A C 2.576 180.132 177.584 -0.047 0.000 1.191 87 A CA 2.098 54.117 52.037 -0.031 0.000 0.623 87 A CB -0.920 18.078 19.000 -0.004 0.000 0.826 87 A HN 0.383 nan 8.150 nan 0.000 0.444 88 A N -0.219 122.579 122.820 -0.036 0.000 1.883 88 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 88 A C 2.551 180.067 177.584 -0.114 0.000 1.186 88 A CA 2.487 54.500 52.037 -0.040 0.000 0.624 88 A CB -1.192 17.808 19.000 0.001 0.000 0.822 88 A HN 1.222 nan 8.150 nan 0.000 0.444 89 A N -0.965 121.716 122.820 -0.232 0.000 1.940 89 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 89 A C 2.055 179.465 177.584 -0.289 0.000 1.176 89 A CA 1.927 53.698 52.037 -0.443 0.000 0.631 89 A CB -0.433 17.920 19.000 -1.079 0.000 0.814 89 A HN 0.479 nan 8.150 nan 0.000 0.446 90 E N 0.063 120.147 120.200 -0.193 0.000 2.106 90 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 90 E C 2.196 178.744 176.600 -0.088 0.000 0.984 90 E CA 1.067 57.391 56.400 -0.126 0.000 0.806 90 E CB -0.431 29.214 29.700 -0.092 0.000 0.750 90 E HN 0.493 nan 8.360 nan 0.000 0.458 91 A N 0.418 123.195 122.820 -0.072 0.000 2.194 91 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 91 A C 1.919 179.478 177.584 -0.042 0.000 1.162 91 A CA 1.824 53.834 52.037 -0.044 0.000 0.674 91 A CB -0.271 18.713 19.000 -0.027 0.000 0.789 91 A HN 0.223 nan 8.150 nan 0.000 0.470 92 A N -2.726 120.056 122.820 -0.064 0.000 2.545 92 A HA 0.491 4.811 4.320 -0.000 0.000 0.263 92 A C 1.414 178.961 177.584 -0.062 0.000 1.202 92 A CA 0.884 52.892 52.037 -0.048 0.000 0.959 92 A CB -0.303 18.675 19.000 -0.036 0.000 1.124 92 A HN 1.837 nan 8.150 nan 0.000 0.543 93 G N -1.495 107.258 108.800 -0.078 0.000 2.131 93 G HA2 0.228 4.188 3.960 -0.000 0.000 0.223 93 G HA3 0.228 4.188 3.960 -0.000 0.000 0.223 93 G C 0.186 175.032 174.900 -0.091 0.000 0.990 93 G CA 0.132 45.187 45.100 -0.075 0.000 0.671 93 G HN 1.721 nan 8.290 nan 0.000 0.521 94 A N -0.226 122.518 122.820 -0.127 0.000 2.365 94 A HA 0.995 5.315 4.320 -0.000 0.000 0.318 94 A C 0.302 177.808 177.584 -0.130 0.000 1.091 94 A CA 0.569 52.532 52.037 -0.124 0.000 0.763 94 A CB 1.532 20.423 19.000 -0.182 0.000 1.248 94 A HN 1.670 nan 8.150 nan 0.000 0.442 95 T N -1.246 113.306 114.554 -0.003 0.000 2.938 95 T HA 0.410 4.760 4.350 -0.000 0.000 0.285 95 T C 1.064 175.876 174.700 0.188 0.000 1.028 95 T CA -0.156 61.955 62.100 0.019 0.000 1.005 95 T CB 1.260 70.128 68.868 -0.001 0.000 1.157 95 T HN 0.764 nan 8.240 nan 0.000 0.550 96 K N 0.167 120.636 120.400 0.115 0.000 2.209 96 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 96 K C 1.982 178.815 176.600 0.389 0.000 1.048 96 K CA 1.421 57.844 56.287 0.228 0.000 0.940 96 K CB -0.763 31.509 32.500 -0.380 0.000 0.729 96 K HN 0.599 nan 8.250 nan 0.000 0.451 97 A N 1.551 124.502 122.820 0.220 0.000 2.239 97 A HA -0.057 4.263 4.320 -0.000 0.000 0.209 97 A C 0.754 178.456 177.584 0.197 0.000 1.171 97 A CA 1.033 53.196 52.037 0.210 0.000 0.768 97 A CB -0.069 18.992 19.000 0.103 0.000 0.790 97 A HN 0.344 nan 8.150 nan 0.000 0.478 98 D N -0.022 120.535 120.400 0.261 0.000 2.349 98 D HA 0.252 4.892 4.640 -0.000 0.000 0.214 98 D C 0.685 177.101 176.300 0.193 0.000 1.063 98 D CA 0.522 54.675 54.000 0.255 0.000 0.847 98 D CB 0.101 41.067 40.800 0.276 0.000 0.933 98 D HN 0.362 nan 8.370 nan 0.000 0.513 99 A N 1.191 124.051 122.820 0.066 0.000 2.476 99 A HA 0.227 4.547 4.320 -0.000 0.000 0.275 99 A C 1.503 178.960 177.584 -0.212 0.000 1.133 99 A CA -0.145 51.654 52.037 -0.396 0.000 0.797 99 A CB 0.138 19.018 19.000 -0.199 0.000 1.081 99 A HN 0.103 nan 8.150 nan 0.000 0.510 100 V N 0.557 120.332 119.914 -0.232 0.000 3.471 100 V HA 0.383 4.503 4.120 -0.000 0.000 0.258 100 V C 0.688 176.709 176.094 -0.121 0.000 1.192 100 V CA 0.836 63.075 62.300 -0.101 0.000 1.116 100 V CB -0.740 31.087 31.823 0.006 0.000 0.792 100 V HN 0.839 nan 8.190 nan 0.000 0.459 101 R N 0.343 120.732 120.500 -0.186 0.000 2.563 101 R HA 0.553 4.893 4.340 -0.000 0.000 0.262 101 R C -2.221 173.989 176.300 -0.150 0.000 1.128 101 R CA -0.684 55.335 56.100 -0.135 0.000 0.969 101 R CB 1.761 32.015 30.300 -0.076 0.000 1.251 101 R HN 0.364 nan 8.270 nan 0.000 0.442 102 L N 3.262 124.409 121.223 -0.127 0.000 2.341 102 L HA 0.538 4.878 4.340 -0.000 0.000 0.278 102 L C -0.490 176.298 176.870 -0.136 0.000 1.005 102 L CA -0.922 53.855 54.840 -0.105 0.000 0.818 102 L CB 2.338 44.359 42.059 -0.063 0.000 1.259 102 L HN 0.622 nan 8.230 nan 0.000 0.418 103 T N 2.477 116.928 114.554 -0.171 0.000 2.791 103 T HA 0.482 4.832 4.350 -0.000 0.000 0.288 103 T C -0.201 174.183 174.700 -0.528 0.000 0.999 103 T CA -0.429 61.464 62.100 -0.346 0.000 0.952 103 T CB 1.750 70.437 68.868 -0.302 0.000 0.938 103 T HN 0.201 nan 8.240 nan 0.000 0.444 104 V N 4.388 123.973 119.914 -0.548 0.000 2.384 104 V HA 0.514 4.634 4.120 -0.000 0.000 0.287 104 V C -0.815 174.972 176.094 -0.512 0.000 1.020 104 V CA -0.951 61.103 62.300 -0.411 0.000 0.850 104 V CB 0.599 32.319 31.823 -0.172 0.000 0.987 104 V HN 0.781 nan 8.190 nan 0.000 0.436 105 F N 4.870 124.799 119.950 -0.036 0.000 2.388 105 F HA 0.680 5.207 4.527 0.000 0.000 0.358 105 F C 0.243 176.041 175.800 -0.003 0.000 1.122 105 F CA -0.780 57.211 58.000 -0.015 0.000 1.056 105 F CB 1.728 40.714 39.000 -0.024 0.000 1.155 105 F HN 0.428 nan 8.300 nan 0.000 0.461 106 V N -0.091 119.918 119.914 0.158 0.000 2.960 106 V HA 0.519 4.639 4.120 -0.000 0.000 0.315 106 V C 0.362 176.555 176.094 0.165 0.000 1.087 106 V CA -0.536 61.844 62.300 0.135 0.000 0.982 106 V CB 1.708 33.628 31.823 0.161 0.000 1.039 106 V HN 0.670 nan 8.190 nan 0.000 0.437 107 T N 1.217 115.882 114.554 0.185 0.000 3.067 107 T HA 0.128 4.478 4.350 -0.000 0.000 0.261 107 T C 0.150 174.976 174.700 0.209 0.000 1.110 107 T CA 1.670 63.882 62.100 0.187 0.000 1.113 107 T CB -0.408 68.566 68.868 0.175 0.000 0.917 107 T HN 0.886 nan 8.240 nan 0.000 0.499 108 D N 0.341 120.910 120.400 0.282 0.000 2.312 108 D HA 0.135 4.775 4.640 -0.000 0.000 0.229 108 D C 0.971 177.327 176.300 0.092 0.000 1.337 108 D CA -0.153 53.914 54.000 0.113 0.000 0.964 108 D CB 1.024 41.791 40.800 -0.054 0.000 1.456 108 D HN -0.057 nan 8.370 nan 0.000 0.547 109 V N 2.364 122.319 119.914 0.068 0.000 2.407 109 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 109 V C 2.628 178.725 176.094 0.005 0.000 1.055 109 V CA 2.045 64.379 62.300 0.057 0.000 1.049 109 V CB -0.926 30.916 31.823 0.031 0.000 0.662 109 V HN 0.555 nan 8.190 nan 0.000 0.455 110 A N 0.633 123.429 122.820 -0.040 0.000 1.877 110 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 110 A C 2.371 179.883 177.584 -0.119 0.000 1.186 110 A CA 2.253 54.251 52.037 -0.065 0.000 0.620 110 A CB -0.488 18.474 19.000 -0.063 0.000 0.822 110 A HN 0.564 nan 8.150 nan 0.000 0.443 111 K N -2.230 118.020 120.400 -0.251 0.000 2.228 111 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 111 K C 1.144 177.508 176.600 -0.393 0.000 1.051 111 K CA 1.314 57.351 56.287 -0.417 0.000 0.960 111 K CB -0.168 31.933 32.500 -0.665 0.000 0.743 111 K HN 0.548 nan 8.250 nan 0.000 0.458 112 Y N -0.601 119.713 120.300 0.023 0.000 2.444 112 Y HA 0.278 4.828 4.550 -0.000 0.000 0.252 112 Y C 1.964 177.883 175.900 0.031 0.000 1.091 112 Y CA -0.456 57.664 58.100 0.034 0.000 1.276 112 Y CB -0.082 38.406 38.460 0.046 0.000 1.170 112 Y HN -0.077 nan 8.280 nan 0.000 0.517 113 R N 0.888 121.466 120.500 0.132 0.000 2.113 113 R HA -0.190 4.150 4.340 -0.000 0.000 0.244 113 R C -0.966 175.370 176.300 0.060 0.000 1.142 113 R CA 2.240 58.383 56.100 0.072 0.000 0.953 113 R CB -1.183 29.130 30.300 0.022 0.000 0.860 113 R HN 0.250 nan 8.270 nan 0.000 0.438 114 P HA -0.076 nan 4.420 nan 0.000 0.216 114 P C 1.438 178.772 177.300 0.057 0.000 1.153 114 P CA 0.964 64.082 63.100 0.032 0.000 0.844 114 P CB 0.006 31.717 31.700 0.017 0.000 0.787 115 V N -0.264 119.714 119.914 0.107 0.000 2.332 115 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 115 V C 2.454 178.614 176.094 0.110 0.000 1.055 115 V CA 1.860 64.236 62.300 0.126 0.000 1.038 115 V CB -1.407 30.540 31.823 0.208 0.000 0.651 115 V HN -0.028 nan 8.190 nan 0.000 0.450 116 V N 0.677 120.671 119.914 0.133 0.000 2.343 116 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 116 V C 2.359 178.472 176.094 0.033 0.000 1.051 116 V CA 2.085 64.470 62.300 0.142 0.000 1.036 116 V CB -0.863 31.070 31.823 0.183 0.000 0.654 116 V HN 0.590 nan 8.190 nan 0.000 0.451 117 N N 0.281 118.985 118.700 0.007 0.000 2.120 117 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 117 N C 1.881 177.370 175.510 -0.035 0.000 1.024 117 N CA 1.557 54.576 53.050 -0.051 0.000 0.852 117 N CB -0.300 38.152 38.487 -0.058 0.000 1.003 117 N HN 0.514 nan 8.380 nan 0.000 0.424 118 K N 1.151 121.549 120.400 -0.003 0.000 2.002 118 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 118 K C 1.917 178.517 176.600 0.001 0.000 1.048 118 K CA 0.972 57.264 56.287 0.009 0.000 0.930 118 K CB -0.011 32.503 32.500 0.024 0.000 0.714 118 K HN -0.108 nan 8.250 nan 0.000 0.438 119 V N 1.673 121.576 119.914 -0.018 0.000 2.407 119 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 119 V C 2.320 178.337 176.094 -0.129 0.000 1.055 119 V CA 1.728 63.985 62.300 -0.072 0.000 1.049 119 V CB -0.452 31.332 31.823 -0.065 0.000 0.662 119 V HN 0.423 nan 8.190 nan 0.000 0.455 120 Q N -0.539 119.182 119.800 -0.132 0.000 2.224 120 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 120 Q C 2.292 178.448 176.000 0.259 0.000 0.970 120 Q CA 1.217 57.044 55.803 0.040 0.000 0.865 120 Q CB -0.090 28.598 28.738 -0.084 0.000 0.922 120 Q HN 0.570 nan 8.270 nan 0.000 0.445 121 K N 0.654 121.139 120.400 0.142 0.000 2.001 121 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 121 K C 1.624 178.308 176.600 0.140 0.000 1.048 121 K CA 1.504 57.900 56.287 0.182 0.000 0.932 121 K CB 0.100 32.654 32.500 0.092 0.000 0.715 121 K HN 0.078 nan 8.250 nan 0.000 0.437 122 D N 0.324 120.765 120.400 0.068 0.000 2.190 122 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 122 D C 1.753 178.053 176.300 0.001 0.000 0.992 122 D CA 1.191 55.207 54.000 0.027 0.000 0.854 122 D CB 0.016 40.819 40.800 0.004 0.000 0.936 122 D HN 0.272 nan 8.370 nan 0.000 0.462 123 I N -1.297 119.275 120.570 0.003 0.000 2.556 123 I HA -0.068 4.102 4.170 -0.000 0.000 0.251 123 I C 1.960 177.978 176.117 -0.165 0.000 1.105 123 I CA 0.359 61.570 61.300 -0.148 0.000 1.436 123 I CB 0.122 37.933 38.000 -0.316 0.000 1.139 123 I HN 0.033 nan 8.210 nan 0.000 0.438 124 W N 1.766 123.049 121.300 -0.028 0.000 3.197 124 W HA 0.240 4.899 4.660 -0.000 0.000 0.274 124 W C 1.534 177.980 176.519 -0.122 0.000 1.297 124 W CA 0.940 58.241 57.345 -0.074 0.000 1.662 124 W CB -0.193 29.225 29.460 -0.069 0.000 1.106 124 W HN 0.295 nan 8.180 nan 0.000 0.663 125 G N 2.686 111.572 108.800 0.143 0.000 2.591 125 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.298 125 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.298 125 G C 0.593 175.545 174.900 0.086 0.000 1.195 125 G CA 1.196 46.344 45.100 0.079 0.000 0.989 125 G HN 0.245 nan 8.290 nan 0.000 0.551 126 D N 1.679 122.084 120.400 0.009 0.000 2.349 126 D HA 0.439 5.079 4.640 -0.000 0.000 0.224 126 D C 1.414 177.539 176.300 -0.291 0.000 1.029 126 D CA 1.700 55.704 54.000 0.005 0.000 0.879 126 D CB -0.017 40.801 40.800 0.029 0.000 0.906 126 D HN 2.142 nan 8.370 nan 0.000 0.528 127 G N 0.306 108.783 108.800 -0.539 0.000 2.337 127 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.197 127 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.197 127 G C -2.514 172.209 174.900 -0.295 0.000 1.238 127 G CA -0.491 44.054 45.100 -0.925 0.000 1.119 127 G HN 0.265 nan 8.290 nan 0.000 0.514 128 P HA 0.492 nan 4.420 nan 0.000 0.271 128 P C -1.109 175.988 177.300 -0.338 0.000 1.218 128 P CA 0.058 63.004 63.100 -0.256 0.000 0.780 128 P CB 0.248 31.902 31.700 -0.076 0.000 0.901 129 Y N 1.728 121.942 120.300 -0.143 0.000 2.320 129 Y HA 0.348 4.898 4.550 -0.000 0.000 0.324 129 Y C -1.161 174.541 175.900 -0.331 0.000 1.190 129 Y CA -2.066 55.809 58.100 -0.376 0.000 1.215 129 Y CB -0.176 38.077 38.460 -0.345 0.000 1.221 129 Y HN 0.330 nan 8.280 nan 0.000 0.486 130 P HA 0.174 nan 4.420 nan 0.000 0.274 130 P C -2.681 174.523 177.300 -0.159 0.000 1.237 130 P CA -1.487 61.491 63.100 -0.203 0.000 0.793 130 P CB 0.180 31.730 31.700 -0.250 0.000 0.977 131 P HA 0.186 nan 4.420 nan 0.000 0.267 131 P C -0.129 177.099 177.300 -0.119 0.000 1.205 131 P CA 0.260 63.299 63.100 -0.100 0.000 0.765 131 P CB 0.288 31.942 31.700 -0.077 0.000 0.828 132 R N 0.457 120.888 120.500 -0.115 0.000 2.817 132 R HA 0.901 5.241 4.340 -0.000 0.000 0.268 132 R C -1.096 175.137 176.300 -0.112 0.000 1.027 132 R CA -0.825 55.204 56.100 -0.119 0.000 0.928 132 R CB 1.045 31.271 30.300 -0.123 0.000 1.228 132 R HN 0.390 nan 8.270 nan 0.000 0.469 133 T N -0.715 113.759 114.554 -0.133 0.000 2.956 133 T HA 0.592 4.942 4.350 -0.000 0.000 0.312 133 T C -1.468 173.125 174.700 -0.178 0.000 1.151 133 T CA -0.671 61.347 62.100 -0.137 0.000 1.024 133 T CB 1.778 70.572 68.868 -0.124 0.000 1.140 133 T HN 0.391 nan 8.240 nan 0.000 0.473 134 V N 4.849 124.682 119.914 -0.135 0.000 2.483 134 V HA 0.641 4.761 4.120 -0.000 0.000 0.297 134 V C -0.636 175.404 176.094 -0.090 0.000 1.027 134 V CA -0.709 61.518 62.300 -0.122 0.000 0.855 134 V CB 1.383 33.173 31.823 -0.056 0.000 0.995 134 V HN 0.881 nan 8.190 nan 0.000 0.424 135 L N 3.867 125.033 121.223 -0.095 0.000 2.408 135 L HA 0.586 4.926 4.340 -0.000 0.000 0.268 135 L C -0.236 176.672 176.870 0.064 0.000 0.986 135 L CA -0.419 54.415 54.840 -0.011 0.000 0.820 135 L CB 2.251 44.317 42.059 0.011 0.000 1.303 135 L HN 0.605 nan 8.230 nan 0.000 0.411 136 Q N 1.305 121.150 119.800 0.074 0.000 2.260 136 Q HA 0.696 5.036 4.340 -0.000 0.000 0.238 136 Q C -1.473 174.594 176.000 0.111 0.000 0.948 136 Q CA -0.387 55.473 55.803 0.095 0.000 0.895 136 Q CB 2.040 30.820 28.738 0.070 0.000 1.218 136 Q HN 0.485 nan 8.270 nan 0.000 0.470 137 V N 3.880 123.859 119.914 0.109 0.000 2.950 137 V HA 0.207 4.327 4.120 -0.000 0.000 0.295 137 V C -1.991 174.143 176.094 0.067 0.000 1.297 137 V CA -1.084 61.273 62.300 0.095 0.000 0.962 137 V CB 2.279 34.186 31.823 0.140 0.000 1.081 137 V HN 0.869 nan 8.190 nan 0.000 0.432 138 P HA 0.124 nan 4.420 nan 0.000 0.221 138 P C 0.062 177.380 177.300 0.030 0.000 1.150 138 P CA 1.101 64.221 63.100 0.034 0.000 0.800 138 P CB 0.601 32.314 31.700 0.021 0.000 0.787 139 A N -1.244 121.588 122.820 0.020 0.000 2.605 139 A HA 0.649 4.969 4.320 -0.000 0.000 0.294 139 A C -1.460 176.123 177.584 -0.001 0.000 1.062 139 A CA -0.621 51.423 52.037 0.012 0.000 0.682 139 A CB 0.451 19.452 19.000 0.001 0.000 1.278 139 A HN -0.000 nan 8.150 nan 0.000 0.410 140 L N 0.366 121.589 121.223 0.000 0.000 2.279 140 L HA 0.542 4.882 4.340 -0.000 0.000 0.262 140 L C -0.128 176.728 176.870 -0.024 0.000 1.019 140 L CA -0.909 53.932 54.840 0.002 0.000 0.823 140 L CB 1.756 43.849 42.059 0.057 0.000 1.358 140 L HN 0.867 nan 8.230 nan 0.000 0.432 141 D N -0.370 120.019 120.400 -0.019 0.000 2.382 141 D HA 0.109 4.749 4.640 -0.000 0.000 0.240 141 D C 0.356 176.565 176.300 -0.151 0.000 1.146 141 D CA 0.749 54.713 54.000 -0.059 0.000 0.897 141 D CB 0.648 41.432 40.800 -0.027 0.000 1.197 141 D HN 0.531 nan 8.370 nan 0.000 0.432 142 Q N 0.921 120.654 119.800 -0.112 0.000 2.324 142 Q HA -0.255 4.085 4.340 -0.000 0.000 0.200 142 Q C 0.952 176.888 176.000 -0.107 0.000 0.645 142 Q CA 0.929 56.657 55.803 -0.126 0.000 1.377 142 Q CB -1.409 27.200 28.738 -0.215 0.000 1.486 142 Q HN 0.984 nan 8.270 nan 0.000 0.796 143 G N 0.366 109.113 108.800 -0.087 0.000 2.148 143 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 143 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 143 G C -0.122 174.742 174.900 -0.061 0.000 0.981 143 G CA 0.363 45.431 45.100 -0.055 0.000 0.670 143 G HN 0.457 nan 8.290 nan 0.000 0.528 144 D N -0.063 120.270 120.400 -0.111 0.000 2.378 144 D HA 0.236 4.876 4.640 -0.000 0.000 0.238 144 D C 2.179 178.453 176.300 -0.045 0.000 1.180 144 D CA 0.186 54.126 54.000 -0.099 0.000 0.895 144 D CB 0.354 41.051 40.800 -0.171 0.000 1.192 144 D HN 0.530 nan 8.370 nan 0.000 0.438 145 I N -1.007 119.521 120.570 -0.071 0.000 3.030 145 I HA 0.326 4.496 4.170 -0.000 0.000 0.270 145 I C 0.443 176.474 176.117 -0.143 0.000 1.211 145 I CA 0.151 61.376 61.300 -0.125 0.000 1.479 145 I CB 0.201 38.008 38.000 -0.321 0.000 1.105 145 I HN 0.204 nan 8.210 nan 0.000 0.447 146 A N 0.949 123.725 122.820 -0.073 0.000 2.594 146 A HA 0.767 5.087 4.320 -0.000 0.000 0.295 146 A C -1.118 176.506 177.584 0.067 0.000 1.071 146 A CA -0.446 51.576 52.037 -0.024 0.000 0.685 146 A CB 1.663 20.599 19.000 -0.105 0.000 1.285 146 A HN 0.392 nan 8.150 nan 0.000 0.405 147 E N 0.541 120.781 120.200 0.066 0.000 2.363 147 E HA 0.630 4.980 4.350 -0.000 0.000 0.281 147 E C -2.126 174.497 176.600 0.038 0.000 0.953 147 E CA -0.489 55.922 56.400 0.017 0.000 0.778 147 E CB 1.817 31.523 29.700 0.011 0.000 1.220 147 E HN 0.851 nan 8.360 nan 0.000 0.431 148 I N 2.250 122.774 120.570 -0.076 0.000 2.730 148 I HA 0.451 4.621 4.170 -0.000 0.000 0.298 148 I C -1.653 174.454 176.117 -0.018 0.000 1.089 148 I CA -0.700 60.541 61.300 -0.098 0.000 1.041 148 I CB 1.905 39.708 38.000 -0.329 0.000 1.235 148 I HN 0.486 nan 8.210 nan 0.000 0.423 149 D N 5.568 125.987 120.400 0.032 0.000 2.453 149 D HA 0.470 5.110 4.640 -0.000 0.000 0.238 149 D C -0.285 176.060 176.300 0.075 0.000 1.088 149 D CA 0.028 54.084 54.000 0.093 0.000 0.854 149 D CB 1.921 42.828 40.800 0.178 0.000 1.076 149 D HN 0.663 nan 8.370 nan 0.000 0.533 150 G N 1.182 110.072 108.800 0.150 0.000 2.343 150 G HA2 0.524 4.484 3.960 -0.000 0.000 0.319 150 G HA3 0.524 4.484 3.960 -0.000 0.000 0.319 150 G C -0.209 174.807 174.900 0.193 0.000 1.126 150 G CA -0.375 44.822 45.100 0.162 0.000 0.889 150 G HN 0.230 nan 8.290 nan 0.000 0.457 151 T N 1.515 116.029 114.554 -0.068 0.000 2.823 151 T HA 0.639 4.989 4.350 -0.000 0.000 0.279 151 T C -1.074 173.452 174.700 -0.291 0.000 0.998 151 T CA -0.036 62.020 62.100 -0.075 0.000 0.994 151 T CB 1.042 69.846 68.868 -0.106 0.000 0.960 151 T HN 0.287 nan 8.240 nan 0.000 0.448 152 F N 1.455 121.376 119.950 -0.048 0.000 2.588 152 F HA 0.574 5.101 4.527 -0.000 0.000 0.314 152 F C -0.819 175.007 175.800 0.044 0.000 1.069 152 F CA -1.216 56.801 58.000 0.028 0.000 0.931 152 F CB 1.701 40.709 39.000 0.014 0.000 1.260 152 F HN 0.491 nan 8.300 nan 0.000 0.465 153 Y N 1.774 122.066 120.300 -0.014 0.000 2.326 153 Y HA 0.721 5.271 4.550 -0.000 0.000 0.329 153 Y C -1.024 174.760 175.900 -0.193 0.000 0.973 153 Y CA -1.442 56.439 58.100 -0.366 0.000 1.162 153 Y CB 1.624 39.816 38.460 -0.447 0.000 1.147 153 Y HN 0.651 nan 8.280 nan 0.000 0.456 154 A N 7.640 130.078 122.820 -0.637 0.000 3.307 154 A HA 0.477 4.797 4.320 -0.000 0.000 0.289 154 A C -3.073 174.229 177.584 -0.470 0.000 1.138 154 A CA -1.264 50.510 52.037 -0.438 0.000 0.860 154 A CB -0.189 18.706 19.000 -0.174 0.000 1.318 154 A HN 0.485 nan 8.150 nan 0.000 0.551 155 P HA 0.369 nan 4.420 nan 0.000 0.265 155 P C 0.484 177.651 177.300 -0.221 0.000 1.193 155 P CA 0.362 63.221 63.100 -0.401 0.000 0.765 155 P CB 0.989 32.459 31.700 -0.384 0.000 0.823 156 A N 0.000 122.738 122.820 -0.137 0.000 2.254 156 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 156 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 156 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486