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 1zwn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA XNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.760 176.300 -0.900 0.000 1.140 1 M CA 0.000 54.759 55.300 -0.902 0.000 0.988 1 M CB 0.000 31.641 32.600 -1.599 0.000 1.302 2 N N 1.543 119.772 118.700 -0.785 0.000 3.116 2 N HA 0.451 5.191 4.740 0.001 0.000 0.244 2 N C -0.138 175.214 175.510 -0.264 0.000 1.485 2 N CA -0.682 52.156 53.050 -0.353 0.000 0.884 2 N CB 0.250 38.688 38.487 -0.080 0.000 1.415 2 N HN 0.547 nan 8.380 nan 0.000 0.524 3 I N -0.203 120.341 120.570 -0.043 0.000 2.194 3 I HA -0.045 4.125 4.170 0.001 0.000 0.246 3 I C 1.164 177.154 176.117 -0.212 0.000 1.093 3 I CA 1.503 62.729 61.300 -0.123 0.000 1.355 3 I CB -0.480 37.416 38.000 -0.173 0.000 1.046 3 I HN 0.601 nan 8.210 nan 0.000 0.413 4 F N 0.943 120.825 119.950 -0.113 0.000 2.102 4 F HA -0.177 4.350 4.527 0.000 0.000 0.298 4 F C 2.541 178.397 175.800 0.093 0.000 1.105 4 F CA 1.941 59.928 58.000 -0.022 0.000 1.239 4 F CB -0.770 38.188 39.000 -0.068 0.000 0.991 4 F HN 0.104 nan 8.300 nan 0.000 0.474 5 E N -0.210 120.054 120.200 0.108 0.000 2.106 5 E HA -0.249 4.101 4.350 0.001 0.000 0.192 5 E C 2.211 178.749 176.600 -0.103 0.000 0.984 5 E CA 1.205 57.593 56.400 -0.021 0.000 0.806 5 E CB -0.262 29.354 29.700 -0.140 0.000 0.750 5 E HN 0.422 nan 8.360 nan 0.000 0.458 6 M N 0.671 120.125 119.600 -0.242 0.000 2.067 6 M HA -0.193 4.287 4.480 0.001 0.000 0.260 6 M C 2.148 178.368 176.300 -0.133 0.000 1.069 6 M CA 1.559 56.633 55.300 -0.377 0.000 1.117 6 M CB -0.023 32.292 32.600 -0.474 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.276 120.894 121.223 -0.089 0.000 2.093 7 L HA -0.202 4.139 4.340 0.001 0.000 0.208 7 L C 2.646 179.441 176.870 -0.125 0.000 1.085 7 L CA 1.054 55.829 54.840 -0.108 0.000 0.755 7 L CB -0.611 41.328 42.059 -0.201 0.000 0.904 7 L HN 0.336 nan 8.230 nan 0.000 0.435 8 R N 0.932 121.391 120.500 -0.067 0.000 2.091 8 R HA -0.173 4.167 4.340 0.001 0.000 0.238 8 R C 2.013 178.264 176.300 -0.081 0.000 1.136 8 R CA 1.746 57.745 56.100 -0.169 0.000 0.959 8 R CB -0.636 29.628 30.300 -0.061 0.000 0.856 8 R HN 0.269 nan 8.270 nan 0.000 0.437 9 I N 0.535 121.104 120.570 -0.001 0.000 2.142 9 I HA -0.279 3.891 4.170 0.001 0.000 0.240 9 I C 1.566 177.722 176.117 0.064 0.000 1.078 9 I CA 1.778 63.113 61.300 0.059 0.000 1.343 9 I CB -0.365 37.741 38.000 0.177 0.000 1.046 9 I HN 0.213 nan 8.210 nan 0.000 0.405 10 D N 0.304 120.765 120.400 0.101 0.000 2.178 10 D HA -0.134 4.506 4.640 0.001 0.000 0.202 10 D C 2.050 178.385 176.300 0.057 0.000 0.974 10 D CA 1.065 55.127 54.000 0.103 0.000 0.841 10 D CB -0.084 40.810 40.800 0.155 0.000 0.953 10 D HN 0.363 nan 8.370 nan 0.000 0.478 11 E N -0.145 120.054 120.200 -0.001 0.000 2.389 11 E HA 0.235 4.585 4.350 0.001 0.000 0.199 11 E C 1.354 177.955 176.600 0.002 0.000 0.978 11 E CA 0.441 56.858 56.400 0.028 0.000 0.912 11 E CB 0.779 30.479 29.700 0.000 0.000 0.907 11 E HN 0.181 nan 8.360 nan 0.000 0.494 12 G N 1.637 110.401 108.800 -0.061 0.000 2.750 12 G HA2 -0.219 3.741 3.960 0.001 0.000 0.228 12 G HA3 -0.219 3.741 3.960 0.001 0.000 0.228 12 G C -0.925 173.910 174.900 -0.108 0.000 1.367 12 G CA -0.121 44.929 45.100 -0.083 0.000 0.871 12 G HN 0.188 nan 8.290 nan 0.000 0.560 13 L N -0.174 120.983 121.223 -0.110 0.000 2.482 13 L HA 0.845 5.185 4.340 0.001 0.000 0.269 13 L C -0.218 176.592 176.870 -0.100 0.000 0.967 13 L CA -0.570 54.217 54.840 -0.088 0.000 0.851 13 L CB 1.659 43.673 42.059 -0.075 0.000 1.242 13 L HN 0.800 nan 8.230 nan 0.000 0.404 14 R N 5.432 125.887 120.500 -0.075 0.000 2.532 14 R HA 0.486 4.827 4.340 0.001 0.000 0.297 14 R C -0.001 176.331 176.300 0.054 0.000 0.984 14 R CA -0.689 55.357 56.100 -0.090 0.000 0.884 14 R CB 1.903 31.978 30.300 -0.376 0.000 1.182 14 R HN 0.707 nan 8.270 nan 0.000 0.442 15 L N 1.585 122.833 121.223 0.041 0.000 2.592 15 L HA 0.190 4.530 4.340 0.001 0.000 0.227 15 L C 0.157 177.078 176.870 0.086 0.000 1.127 15 L CA 0.799 55.677 54.840 0.063 0.000 0.884 15 L CB -0.084 41.995 42.059 0.034 0.000 1.065 15 L HN 0.326 nan 8.230 nan 0.000 0.457 16 K N 0.474 120.943 120.400 0.114 0.000 2.318 16 K HA 0.483 4.803 4.320 0.001 0.000 0.249 16 K C -0.396 176.337 176.600 0.222 0.000 0.942 16 K CA -0.906 55.456 56.287 0.125 0.000 0.808 16 K CB 2.754 35.308 32.500 0.090 0.000 1.189 16 K HN -0.112 nan 8.250 nan 0.000 0.428 17 I N 3.549 124.222 120.570 0.171 0.000 2.826 17 I HA -0.126 4.045 4.170 0.001 0.000 0.295 17 I C -0.248 176.044 176.117 0.292 0.000 1.213 17 I CA 0.549 61.959 61.300 0.183 0.000 1.436 17 I CB -0.346 37.695 38.000 0.068 0.000 1.348 17 I HN 0.555 nan 8.210 nan 0.000 0.570 18 Y N 4.401 124.805 120.300 0.173 0.000 2.615 18 Y HA 0.624 5.175 4.550 0.001 0.000 0.341 18 Y C -1.207 174.790 175.900 0.162 0.000 1.089 18 Y CA -1.693 56.499 58.100 0.153 0.000 1.049 18 Y CB 0.912 39.425 38.460 0.090 0.000 1.296 18 Y HN 0.263 nan 8.280 nan 0.000 0.470 19 K N 2.675 123.146 120.400 0.117 0.000 2.211 19 K HA 0.198 4.518 4.320 0.001 0.000 0.275 19 K C -0.679 175.929 176.600 0.013 0.000 1.024 19 K CA -0.770 55.465 56.287 -0.086 0.000 0.887 19 K CB 0.836 33.252 32.500 -0.141 0.000 1.084 19 K HN 0.817 nan 8.250 nan 0.000 0.463 20 D N 1.044 121.379 120.400 -0.108 0.000 2.356 20 D HA -0.102 4.538 4.640 0.001 0.000 0.258 20 D C 1.187 177.497 176.300 0.018 0.000 1.279 20 D CA -0.050 53.973 54.000 0.040 0.000 1.016 20 D CB -0.021 40.791 40.800 0.019 0.000 1.107 20 D HN 0.560 nan 8.370 nan 0.000 0.544 21 T N -3.249 111.330 114.554 0.042 0.000 2.881 21 T HA -0.133 4.217 4.350 0.001 0.000 0.270 21 T C 1.101 175.753 174.700 -0.081 0.000 1.068 21 T CA 0.903 63.004 62.100 0.002 0.000 1.131 21 T CB -0.229 68.660 68.868 0.034 0.000 0.871 21 T HN 0.376 nan 8.240 nan 0.000 0.479 22 E N 0.893 120.999 120.200 -0.158 0.000 2.479 22 E HA 0.250 4.600 4.350 0.001 0.000 0.193 22 E C 1.549 177.761 176.600 -0.647 0.000 1.049 22 E CA 0.513 56.691 56.400 -0.371 0.000 0.870 22 E CB 0.098 29.562 29.700 -0.393 0.000 0.944 22 E HN 0.749 nan 8.360 nan 0.000 0.492 23 G N 1.289 109.832 108.800 -0.427 0.000 2.136 23 G HA2 -0.270 3.691 3.960 0.001 0.000 0.242 23 G HA3 -0.270 3.691 3.960 0.001 0.000 0.242 23 G C -0.360 174.275 174.900 -0.441 0.000 0.989 23 G CA -0.016 44.847 45.100 -0.394 0.000 0.682 23 G HN 0.131 nan 8.290 nan 0.000 0.522 24 Y N -0.263 119.912 120.300 -0.209 0.000 2.323 24 Y HA 0.617 5.167 4.550 0.000 0.000 0.331 24 Y C 0.757 176.493 175.900 -0.272 0.000 1.092 24 Y CA -2.140 55.814 58.100 -0.243 0.000 1.150 24 Y CB 0.500 38.883 38.460 -0.127 0.000 1.200 24 Y HN 0.178 nan 8.280 nan 0.000 0.472 25 Y N 1.641 121.981 120.300 0.067 0.000 2.632 25 Y HA 0.239 4.790 4.550 0.001 0.000 0.329 25 Y C 0.731 176.551 175.900 -0.133 0.000 1.174 25 Y CA 0.348 58.414 58.100 -0.056 0.000 1.469 25 Y CB 0.085 38.535 38.460 -0.017 0.000 1.242 25 Y HN 0.512 nan 8.280 nan 0.000 0.540 26 T N 4.506 118.971 114.554 -0.149 0.000 2.864 26 T HA 0.722 5.072 4.350 0.001 0.000 0.299 26 T C -1.212 173.325 174.700 -0.273 0.000 1.166 26 T CA -0.738 61.179 62.100 -0.305 0.000 1.007 26 T CB 2.076 70.592 68.868 -0.587 0.000 1.219 26 T HN 0.526 nan 8.240 nan 0.000 0.506 27 I N -0.362 120.226 120.570 0.029 0.000 3.093 27 I HA 0.564 4.734 4.170 0.001 0.000 0.308 27 I C 0.532 176.845 176.117 0.326 0.000 1.303 27 I CA 0.290 61.742 61.300 0.254 0.000 0.975 27 I CB 1.657 39.767 38.000 0.183 0.000 1.286 27 I HN 0.925 nan 8.210 nan 0.000 0.459 28 G N 4.806 113.781 108.800 0.291 0.000 2.531 28 G HA2 -0.272 3.688 3.960 0.001 0.000 0.274 28 G HA3 -0.272 3.688 3.960 0.001 0.000 0.274 28 G C -0.120 174.875 174.900 0.158 0.000 1.159 28 G CA 0.265 45.474 45.100 0.182 0.000 0.969 28 G HN 0.719 nan 8.290 nan 0.000 0.554 29 I N 2.827 123.448 120.570 0.085 0.000 2.325 29 I HA 0.459 4.630 4.170 0.001 0.000 0.285 29 I C 1.448 177.661 176.117 0.161 0.000 1.128 29 I CA 0.720 61.962 61.300 -0.096 0.000 1.261 29 I CB 0.117 37.706 38.000 -0.686 0.000 1.529 29 I HN 1.754 nan 8.210 nan 0.000 0.557 30 G N 2.967 111.944 108.800 0.296 0.000 2.283 30 G HA2 -0.348 3.613 3.960 0.001 0.000 0.280 30 G HA3 -0.348 3.613 3.960 0.001 0.000 0.280 30 G C 0.163 175.271 174.900 0.348 0.000 1.029 30 G CA 0.109 45.448 45.100 0.397 0.000 0.840 30 G HN 0.786 nan 8.290 nan 0.000 0.505 31 H N -0.372 118.819 119.070 0.202 0.000 3.004 31 H HA 0.494 5.051 4.556 0.000 0.000 0.267 31 H C 0.716 176.054 175.328 0.017 0.000 1.165 31 H CA -0.897 55.208 56.048 0.095 0.000 1.450 31 H CB 0.336 30.166 29.762 0.114 0.000 1.488 31 H HN 0.329 nan 8.280 nan 0.000 0.478 32 L N 5.753 126.740 121.223 -0.393 0.000 2.513 32 L HA 0.027 4.367 4.340 0.001 0.000 0.272 32 L C -0.061 176.594 176.870 -0.359 0.000 1.187 32 L CA 0.554 55.218 54.840 -0.293 0.000 0.895 32 L CB 0.165 42.083 42.059 -0.235 0.000 1.147 32 L HN 0.868 nan 8.230 nan 0.000 0.483 33 L N 3.090 124.245 121.223 -0.114 0.000 2.200 33 L HA 0.230 4.570 4.340 0.001 0.000 0.200 33 L C 0.835 177.683 176.870 -0.036 0.000 1.072 33 L CA 0.810 55.641 54.840 -0.015 0.000 0.787 33 L CB -0.048 42.057 42.059 0.077 0.000 0.957 33 L HN 0.802 nan 8.230 nan 0.000 0.459 34 T N -2.067 112.467 114.554 -0.033 0.000 2.827 34 T HA 0.180 4.530 4.350 0.001 0.000 0.328 34 T C -0.514 174.102 174.700 -0.140 0.000 1.598 34 T CA -0.655 61.405 62.100 -0.067 0.000 1.043 34 T CB 1.413 70.282 68.868 0.003 0.000 1.447 34 T HN -0.013 nan 8.240 nan 0.000 0.491 35 K N 0.969 121.193 120.400 -0.293 0.000 2.404 35 K HA 0.207 4.528 4.320 0.001 0.000 0.194 35 K C 0.849 177.370 176.600 -0.130 0.000 1.023 35 K CA -0.084 55.860 56.287 -0.572 0.000 1.094 35 K CB 0.328 32.319 32.500 -0.849 0.000 0.841 35 K HN 0.437 nan 8.250 nan 0.000 0.523 36 S N 2.521 118.214 115.700 -0.011 0.000 2.549 36 S HA 0.050 4.520 4.470 0.001 0.000 0.286 36 S C -1.517 173.194 174.600 0.184 0.000 1.314 36 S CA -1.289 56.957 58.200 0.077 0.000 1.062 36 S CB 0.635 63.876 63.200 0.068 0.000 0.865 36 S HN 0.067 nan 8.310 nan 0.000 0.498 37 P HA 0.057 nan 4.420 nan 0.000 0.245 37 P C 0.025 177.504 177.300 0.297 0.000 1.212 37 P CA 0.113 63.329 63.100 0.193 0.000 0.774 37 P CB -0.062 31.703 31.700 0.109 0.000 0.999 38 S N 0.565 116.403 115.700 0.229 0.000 2.439 38 S HA 0.176 4.647 4.470 0.001 0.000 0.282 38 S C 1.072 175.687 174.600 0.024 0.000 1.170 38 S CA -0.736 57.542 58.200 0.130 0.000 1.054 38 S CB 0.076 63.310 63.200 0.057 0.000 0.956 38 S HN -0.121 nan 8.310 nan 0.000 0.490 39 L N 6.165 127.319 121.223 -0.115 0.000 2.083 39 L HA -0.025 4.315 4.340 0.001 0.000 0.209 39 L C 1.881 178.577 176.870 -0.291 0.000 1.083 39 L CA 1.872 56.410 54.840 -0.503 0.000 0.752 39 L CB -0.878 40.970 42.059 -0.351 0.000 0.899 39 L HN 0.664 nan 8.230 nan 0.000 0.433 40 N N 0.168 118.788 118.700 -0.134 0.000 2.166 40 N HA -0.139 4.601 4.740 0.001 0.000 0.186 40 N C 1.841 177.307 175.510 -0.072 0.000 1.019 40 N CA 1.532 54.531 53.050 -0.085 0.000 0.856 40 N CB -0.420 38.041 38.487 -0.044 0.000 0.993 40 N HN 0.534 nan 8.380 nan 0.000 0.426 41 A N 1.021 123.808 122.820 -0.055 0.000 1.902 41 A HA 0.014 4.334 4.320 0.001 0.000 0.217 41 A C 2.388 179.946 177.584 -0.042 0.000 1.181 41 A CA 1.942 53.962 52.037 -0.028 0.000 0.623 41 A CB -0.842 18.161 19.000 0.005 0.000 0.818 41 A HN 0.314 nan 8.150 nan 0.000 0.443 42 A N -0.193 122.571 122.820 -0.092 0.000 1.902 42 A HA -0.178 4.142 4.320 0.001 0.000 0.217 42 A C 2.116 179.648 177.584 -0.087 0.000 1.181 42 A CA 1.897 53.874 52.037 -0.100 0.000 0.623 42 A CB -0.454 18.380 19.000 -0.277 0.000 0.818 42 A HN 0.546 nan 8.150 nan 0.000 0.443 43 K N -0.132 120.197 120.400 -0.120 0.000 2.057 43 K HA -0.081 4.240 4.320 0.001 0.000 0.207 43 K C 2.374 178.952 176.600 -0.037 0.000 1.049 43 K CA 1.486 57.729 56.287 -0.073 0.000 0.931 43 K CB -0.197 32.256 32.500 -0.079 0.000 0.714 43 K HN 0.426 nan 8.250 nan 0.000 0.440 44 S N 1.089 116.768 115.700 -0.035 0.000 2.368 44 S HA -0.128 4.342 4.470 0.001 0.000 0.225 44 S C 1.701 176.298 174.600 -0.005 0.000 1.030 44 S CA 1.125 59.315 58.200 -0.018 0.000 0.999 44 S CB -0.146 63.045 63.200 -0.016 0.000 0.844 44 S HN 0.262 nan 8.310 nan 0.000 0.459 45 E N 1.011 121.211 120.200 -0.000 0.000 2.085 45 E HA -0.118 4.232 4.350 0.001 0.000 0.194 45 E C 2.112 178.734 176.600 0.037 0.000 0.994 45 E CA 0.656 57.070 56.400 0.022 0.000 0.801 45 E CB -0.565 29.153 29.700 0.030 0.000 0.743 45 E HN 0.345 nan 8.360 nan 0.000 0.453 46 L N 1.940 123.179 121.223 0.027 0.000 1.994 46 L HA -0.183 4.158 4.340 0.001 0.000 0.208 46 L C 1.562 178.436 176.870 0.007 0.000 1.071 46 L CA 1.983 56.839 54.840 0.026 0.000 0.745 46 L CB -0.643 41.427 42.059 0.019 0.000 0.892 46 L HN -0.078 nan 8.230 nan 0.000 0.431 47 D N -0.255 120.145 120.400 0.001 0.000 2.104 47 D HA -0.258 4.382 4.640 0.001 0.000 0.194 47 D C 2.134 178.433 176.300 -0.001 0.000 0.994 47 D CA 1.685 55.684 54.000 -0.003 0.000 0.830 47 D CB -0.181 40.616 40.800 -0.005 0.000 0.959 47 D HN 0.429 nan 8.370 nan 0.000 0.452 48 K N 0.644 121.046 120.400 0.003 0.000 2.057 48 K HA -0.105 4.215 4.320 0.001 0.000 0.207 48 K C 2.015 178.617 176.600 0.004 0.000 1.049 48 K CA 1.400 57.689 56.287 0.005 0.000 0.931 48 K CB -0.082 32.423 32.500 0.009 0.000 0.714 48 K HN 0.045 nan 8.250 nan 0.000 0.440 49 A N 1.243 124.067 122.820 0.005 0.000 1.902 49 A HA -0.116 4.204 4.320 0.001 0.000 0.217 49 A C 2.006 179.569 177.584 -0.035 0.000 1.181 49 A CA 1.372 53.401 52.037 -0.015 0.000 0.623 49 A CB -0.384 18.596 19.000 -0.034 0.000 0.818 49 A HN 0.328 nan 8.150 nan 0.000 0.443 50 I N -1.490 119.063 120.570 -0.028 0.000 2.584 50 I HA 0.085 4.255 4.170 0.001 0.000 0.255 50 I C 1.835 177.945 176.117 -0.011 0.000 1.145 50 I CA 1.402 62.688 61.300 -0.023 0.000 1.462 50 I CB -1.596 36.395 38.000 -0.017 0.000 1.102 50 I HN 0.553 nan 8.210 nan 0.000 0.433 51 G N 2.633 111.428 108.800 -0.008 0.000 2.142 51 G HA2 -0.242 3.718 3.960 0.001 0.000 0.225 51 G HA3 -0.242 3.718 3.960 0.001 0.000 0.225 51 G C 0.321 175.219 174.900 -0.003 0.000 1.015 51 G CA 0.347 45.444 45.100 -0.004 0.000 0.716 51 G HN 0.621 nan 8.290 nan 0.000 0.508 52 R N -1.591 118.907 120.500 -0.003 0.000 2.716 52 R HA 0.439 4.780 4.340 0.001 0.000 0.271 52 R C -0.809 175.489 176.300 -0.003 0.000 1.028 52 R CA -0.763 55.335 56.100 -0.003 0.000 0.883 52 R CB 0.352 30.651 30.300 -0.002 0.000 1.250 52 R HN 0.100 nan 8.270 nan 0.000 0.465 53 N N 1.413 120.111 118.700 -0.003 0.000 2.421 53 N HA 0.019 4.759 4.740 0.001 0.000 0.260 53 N C -0.467 175.041 175.510 -0.003 0.000 1.173 53 N CA -0.026 53.022 53.050 -0.004 0.000 0.960 53 N CB 0.691 39.176 38.487 -0.004 0.000 1.273 53 N HN 0.604 nan 8.380 nan 0.000 0.497 54 T N 0.334 114.887 114.554 -0.003 0.000 2.824 54 T HA 0.152 4.502 4.350 0.001 0.000 0.277 54 T C 0.855 175.554 174.700 -0.002 0.000 0.975 54 T CA -0.847 61.253 62.100 -0.000 0.000 0.966 54 T CB 0.978 69.847 68.868 0.002 0.000 1.054 54 T HN 0.534 nan 8.240 nan 0.000 0.533 55 N N -0.582 118.118 118.700 0.001 0.000 2.380 55 N HA 0.237 4.978 4.740 0.001 0.000 0.255 55 N C 1.192 176.702 175.510 0.000 0.000 1.158 55 N CA 0.020 53.070 53.050 -0.001 0.000 0.878 55 N CB -0.230 38.258 38.487 0.002 0.000 1.138 55 N HN 1.300 nan 8.380 nan 0.000 0.509 56 G N -0.770 108.029 108.800 -0.001 0.000 2.148 56 G HA2 -0.238 3.722 3.960 0.001 0.000 0.254 56 G HA3 -0.238 3.722 3.960 0.001 0.000 0.254 56 G C -0.560 174.355 174.900 0.026 0.000 0.981 56 G CA 0.474 45.576 45.100 0.003 0.000 0.670 56 G HN 0.353 nan 8.290 nan 0.000 0.528 57 V N 1.575 121.504 119.914 0.025 0.000 2.709 57 V HA 0.782 4.902 4.120 0.001 0.000 0.308 57 V C 0.489 176.600 176.094 0.028 0.000 1.062 57 V CA -0.484 61.836 62.300 0.033 0.000 0.901 57 V CB 1.906 33.745 31.823 0.026 0.000 1.003 57 V HN 0.697 nan 8.190 nan 0.000 0.425 58 I N 0.887 121.478 120.570 0.035 0.000 3.067 58 I HA 0.883 5.053 4.170 0.001 0.000 0.312 58 I C 0.324 176.457 176.117 0.026 0.000 1.073 58 I CA -0.627 60.690 61.300 0.028 0.000 1.016 58 I CB 2.497 40.515 38.000 0.030 0.000 1.227 58 I HN 0.655 nan 8.210 nan 0.000 0.456 59 T N -1.040 113.527 114.554 0.021 0.000 2.847 59 T HA 0.282 4.633 4.350 0.001 0.000 0.279 59 T C 0.779 175.494 174.700 0.024 0.000 0.984 59 T CA -0.509 61.603 62.100 0.019 0.000 0.988 59 T CB 1.751 70.628 68.868 0.014 0.000 1.040 59 T HN 0.885 nan 8.240 nan 0.000 0.528 60 K N 0.157 120.570 120.400 0.021 0.000 2.063 60 K HA -0.180 4.141 4.320 0.001 0.000 0.208 60 K C 1.478 178.099 176.600 0.034 0.000 1.048 60 K CA 1.896 58.197 56.287 0.024 0.000 0.928 60 K CB -0.345 32.164 32.500 0.015 0.000 0.713 60 K HN 0.613 nan 8.250 nan 0.000 0.442 61 D N 0.727 121.144 120.400 0.027 0.000 2.104 61 D HA -0.159 4.481 4.640 0.001 0.000 0.194 61 D C 1.720 178.042 176.300 0.037 0.000 0.994 61 D CA 1.321 55.338 54.000 0.029 0.000 0.830 61 D CB -0.109 40.701 40.800 0.017 0.000 0.959 61 D HN 0.374 nan 8.370 nan 0.000 0.452 62 E N 0.433 120.651 120.200 0.030 0.000 2.077 62 E HA -0.127 4.223 4.350 0.001 0.000 0.193 62 E C 2.106 178.731 176.600 0.041 0.000 0.989 62 E CA 1.011 57.427 56.400 0.026 0.000 0.800 62 E CB -0.078 29.630 29.700 0.014 0.000 0.746 62 E HN 0.214 nan 8.360 nan 0.000 0.452 63 A N 1.468 124.322 122.820 0.056 0.000 1.877 63 A HA -0.261 4.060 4.320 0.001 0.000 0.216 63 A C 1.934 179.606 177.584 0.147 0.000 1.186 63 A CA 1.641 53.728 52.037 0.084 0.000 0.620 63 A CB -0.443 18.599 19.000 0.069 0.000 0.822 63 A HN 0.169 nan 8.150 nan 0.000 0.443 64 E N -0.616 119.671 120.200 0.146 0.000 2.150 64 E HA -0.180 4.170 4.350 0.001 0.000 0.193 64 E C 2.059 178.788 176.600 0.215 0.000 0.985 64 E CA 1.236 57.773 56.400 0.229 0.000 0.814 64 E CB -0.096 29.697 29.700 0.154 0.000 0.752 64 E HN 0.679 nan 8.360 nan 0.000 0.466 65 K N 1.133 121.608 120.400 0.125 0.000 2.002 65 K HA -0.153 4.168 4.320 0.001 0.000 0.209 65 K C 2.085 178.751 176.600 0.110 0.000 1.048 65 K CA 1.064 57.405 56.287 0.091 0.000 0.930 65 K CB -0.074 32.452 32.500 0.043 0.000 0.714 65 K HN 0.065 nan 8.250 nan 0.000 0.438 66 L N 0.265 121.541 121.223 0.088 0.000 2.079 66 L HA -0.183 4.157 4.340 0.001 0.000 0.210 66 L C 2.492 179.524 176.870 0.271 0.000 1.081 66 L CA 0.949 55.823 54.840 0.057 0.000 0.752 66 L CB -0.565 41.403 42.059 -0.151 0.000 0.896 66 L HN 0.228 nan 8.230 nan 0.000 0.433 67 F N 1.617 121.674 119.950 0.178 0.000 2.102 67 F HA -0.208 4.319 4.527 0.000 0.000 0.298 67 F C 2.441 178.433 175.800 0.319 0.000 1.105 67 F CA 1.462 59.633 58.000 0.286 0.000 1.239 67 F CB -0.561 38.593 39.000 0.257 0.000 0.991 67 F HN 0.108 nan 8.300 nan 0.000 0.474 68 N N 0.593 119.435 118.700 0.237 0.000 2.069 68 N HA -0.216 4.525 4.740 0.001 0.000 0.191 68 N C 1.887 177.474 175.510 0.127 0.000 1.031 68 N CA 1.770 54.935 53.050 0.191 0.000 0.852 68 N CB -0.712 37.855 38.487 0.134 0.000 1.018 68 N HN 0.507 nan 8.380 nan 0.000 0.423 69 Q N 0.298 120.172 119.800 0.123 0.000 2.096 69 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 69 Q C 1.130 177.187 176.000 0.093 0.000 0.982 69 Q CA 1.272 57.130 55.803 0.092 0.000 0.850 69 Q CB -0.060 28.726 28.738 0.078 0.000 0.901 69 Q HN 0.374 nan 8.270 nan 0.000 0.422 70 D N -0.217 120.279 120.400 0.160 0.000 2.117 70 D HA -0.104 4.536 4.640 0.001 0.000 0.198 70 D C 2.002 178.386 176.300 0.140 0.000 0.982 70 D CA 0.794 54.880 54.000 0.143 0.000 0.828 70 D CB -0.161 40.784 40.800 0.242 0.000 0.967 70 D HN 0.038 nan 8.370 nan 0.000 0.464 71 V N 1.251 121.218 119.914 0.088 0.000 2.261 71 V HA -0.236 3.885 4.120 0.001 0.000 0.246 71 V C 2.193 178.247 176.094 -0.067 0.000 1.047 71 V CA 1.843 64.077 62.300 -0.110 0.000 1.015 71 V CB -0.452 30.954 31.823 -0.694 0.000 0.642 71 V HN 0.098 nan 8.190 nan 0.000 0.446 72 D N 0.332 120.718 120.400 -0.023 0.000 2.116 72 D HA -0.182 4.458 4.640 0.001 0.000 0.193 72 D C 2.149 178.439 176.300 -0.016 0.000 0.998 72 D CA 1.807 55.807 54.000 -0.001 0.000 0.836 72 D CB -0.210 40.609 40.800 0.031 0.000 0.951 72 D HN 0.371 nan 8.370 nan 0.000 0.449 73 A N 0.471 123.286 122.820 -0.008 0.000 1.940 73 A HA -0.021 4.299 4.320 0.001 0.000 0.219 73 A C 2.378 179.934 177.584 -0.047 0.000 1.176 73 A CA 2.485 54.506 52.037 -0.027 0.000 0.631 73 A CB -0.932 18.051 19.000 -0.028 0.000 0.814 73 A HN 0.324 nan 8.150 nan 0.000 0.446 74 A N -0.607 122.192 122.820 -0.034 0.000 1.877 74 A HA 0.012 4.332 4.320 0.001 0.000 0.216 74 A C 2.244 179.776 177.584 -0.087 0.000 1.186 74 A CA 1.764 53.779 52.037 -0.036 0.000 0.620 74 A CB -0.974 18.055 19.000 0.049 0.000 0.822 74 A HN 0.384 nan 8.150 nan 0.000 0.443 75 V N 0.151 120.006 119.914 -0.100 0.000 2.295 75 V HA -0.268 3.853 4.120 0.001 0.000 0.246 75 V C 2.675 178.659 176.094 -0.183 0.000 1.049 75 V CA 2.308 64.501 62.300 -0.179 0.000 1.024 75 V CB -0.813 30.940 31.823 -0.117 0.000 0.648 75 V HN 0.633 nan 8.190 nan 0.000 0.447 76 R N 0.146 120.581 120.500 -0.107 0.000 2.091 76 R HA -0.169 4.171 4.340 0.001 0.000 0.238 76 R C 2.356 178.600 176.300 -0.093 0.000 1.136 76 R CA 1.888 57.937 56.100 -0.085 0.000 0.959 76 R CB -0.814 29.456 30.300 -0.051 0.000 0.856 76 R HN 0.564 nan 8.270 nan 0.000 0.437 77 G N 1.007 109.753 108.800 -0.091 0.000 2.418 77 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 77 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 77 G C 1.508 176.348 174.900 -0.100 0.000 1.158 77 G CA 0.869 45.919 45.100 -0.083 0.000 0.771 77 G HN 0.281 nan 8.290 nan 0.000 0.545 78 I N 0.365 120.845 120.570 -0.150 0.000 2.142 78 I HA -0.135 4.035 4.170 0.001 0.000 0.240 78 I C 2.680 178.694 176.117 -0.172 0.000 1.078 78 I CA 0.825 62.014 61.300 -0.186 0.000 1.343 78 I CB -0.201 37.590 38.000 -0.348 0.000 1.046 78 I HN 0.111 nan 8.210 nan 0.000 0.405 79 L N 0.578 121.677 121.223 -0.207 0.000 2.191 79 L HA -0.169 4.172 4.340 0.001 0.000 0.212 79 L C 2.603 179.433 176.870 -0.066 0.000 1.103 79 L CA 1.183 55.944 54.840 -0.133 0.000 0.769 79 L CB -0.620 41.362 42.059 -0.129 0.000 0.908 79 L HN 0.370 nan 8.230 nan 0.000 0.438 80 R N -0.413 120.049 120.500 -0.063 0.000 2.276 80 R HA 0.018 4.359 4.340 0.001 0.000 0.196 80 R C 0.869 177.151 176.300 -0.030 0.000 0.961 80 R CA 0.094 56.170 56.100 -0.039 0.000 1.024 80 R CB -0.236 30.042 30.300 -0.037 0.000 0.940 80 R HN 0.194 nan 8.270 nan 0.000 0.480 81 N N 0.875 119.554 118.700 -0.036 0.000 2.434 81 N HA 0.110 4.850 4.740 0.001 0.000 0.272 81 N C 0.306 175.810 175.510 -0.010 0.000 1.040 81 N CA 0.296 53.332 53.050 -0.023 0.000 0.956 81 N CB 1.829 40.299 38.487 -0.028 0.000 1.108 81 N HN 0.242 nan 8.380 nan 0.000 0.481 82 A N 4.462 127.280 122.820 -0.003 0.000 2.067 82 A HA -0.094 4.226 4.320 0.001 0.000 0.219 82 A C 1.869 179.459 177.584 0.011 0.000 1.158 82 A CA 1.232 53.271 52.037 0.004 0.000 0.661 82 A CB 0.008 19.010 19.000 0.003 0.000 0.801 82 A HN 0.789 nan 8.150 nan 0.000 0.452 83 K N -0.585 119.821 120.400 0.010 0.000 2.128 83 K HA 0.207 4.528 4.320 0.001 0.000 0.202 83 K C 1.648 178.262 176.600 0.024 0.000 1.050 83 K CA 0.858 57.155 56.287 0.017 0.000 0.966 83 K CB -0.177 32.334 32.500 0.019 0.000 0.759 83 K HN 0.403 nan 8.250 nan 0.000 0.454 84 L N 1.116 122.350 121.223 0.018 0.000 2.162 84 L HA -0.016 4.325 4.340 0.001 0.000 0.205 84 L C 2.533 179.442 176.870 0.064 0.000 1.086 84 L CA 0.784 55.642 54.840 0.030 0.000 0.778 84 L CB -0.284 41.773 42.059 -0.002 0.000 0.928 84 L HN 0.112 nan 8.230 nan 0.000 0.446 85 K N 0.746 121.169 120.400 0.039 0.000 2.020 85 K HA -0.175 4.145 4.320 0.001 0.000 0.212 85 K C -0.501 176.169 176.600 0.117 0.000 1.050 85 K CA 1.797 58.124 56.287 0.067 0.000 0.929 85 K CB -0.830 31.688 32.500 0.031 0.000 0.714 85 K HN 0.172 nan 8.250 nan 0.000 0.443 86 P HA -0.119 nan 4.420 nan 0.000 0.218 86 P C 1.521 178.874 177.300 0.089 0.000 1.149 86 P CA 1.054 64.198 63.100 0.073 0.000 0.817 86 P CB -0.032 31.694 31.700 0.044 0.000 0.785 87 V N -0.803 119.170 119.914 0.098 0.000 2.270 87 V HA -0.256 3.864 4.120 0.001 0.000 0.245 87 V C 2.574 178.760 176.094 0.154 0.000 1.043 87 V CA 1.755 64.118 62.300 0.105 0.000 1.014 87 V CB -1.621 30.254 31.823 0.087 0.000 0.645 87 V HN -0.033 nan 8.190 nan 0.000 0.447 88 Y N 1.592 121.925 120.300 0.055 0.000 2.114 88 Y HA -0.298 4.253 4.550 0.001 0.000 0.282 88 Y C 2.406 178.339 175.900 0.056 0.000 1.165 88 Y CA 2.206 60.343 58.100 0.061 0.000 1.148 88 Y CB -0.382 38.102 38.460 0.041 0.000 0.972 88 Y HN 0.321 nan 8.280 nan 0.000 0.504 89 D N -0.833 119.673 120.400 0.177 0.000 2.182 89 D HA -0.173 4.467 4.640 0.001 0.000 0.201 89 D C 2.388 178.701 176.300 0.021 0.000 0.986 89 D CA 1.651 55.701 54.000 0.084 0.000 0.847 89 D CB -0.507 40.357 40.800 0.108 0.000 0.942 89 D HN 0.489 nan 8.370 nan 0.000 0.467 90 S N -0.607 115.118 115.700 0.041 0.000 2.489 90 S HA 0.009 4.479 4.470 0.001 0.000 0.228 90 S C 0.981 175.618 174.600 0.061 0.000 0.995 90 S CA -0.094 58.134 58.200 0.047 0.000 0.934 90 S CB -0.156 63.078 63.200 0.057 0.000 0.771 90 S HN 0.092 nan 8.310 nan 0.000 0.522 91 L N 2.914 124.148 121.223 0.019 0.000 2.399 91 L HA 0.392 4.732 4.340 0.001 0.000 0.265 91 L C 0.495 177.322 176.870 -0.073 0.000 1.089 91 L CA -0.987 53.865 54.840 0.021 0.000 0.802 91 L CB 0.589 42.647 42.059 -0.001 0.000 1.180 91 L HN 0.369 nan 8.230 nan 0.000 0.454 92 D N 1.180 121.540 120.400 -0.067 0.000 2.371 92 D HA 0.070 4.710 4.640 0.001 0.000 0.242 92 D C 0.800 177.001 176.300 -0.166 0.000 1.218 92 D CA -0.133 53.803 54.000 -0.107 0.000 0.945 92 D CB 1.412 42.142 40.800 -0.116 0.000 1.137 92 D HN 0.580 nan 8.370 nan 0.000 0.464 93 A N 0.904 123.643 122.820 -0.134 0.000 1.940 93 A HA -0.133 4.187 4.320 0.001 0.000 0.219 93 A C 2.347 179.839 177.584 -0.153 0.000 1.176 93 A CA 1.627 53.596 52.037 -0.113 0.000 0.631 93 A CB -0.864 18.118 19.000 -0.029 0.000 0.814 93 A HN 0.455 nan 8.150 nan 0.000 0.446 94 V N -0.108 119.645 119.914 -0.269 0.000 2.307 94 V HA -0.246 3.874 4.120 0.001 0.000 0.245 94 V C 2.598 178.352 176.094 -0.566 0.000 1.045 94 V CA 2.172 64.131 62.300 -0.568 0.000 1.024 94 V CB -0.819 30.531 31.823 -0.789 0.000 0.651 94 V HN 0.530 nan 8.190 nan 0.000 0.449 95 R N -0.248 119.993 120.500 -0.431 0.000 2.115 95 R HA -0.087 4.253 4.340 0.001 0.000 0.230 95 R C 2.525 178.697 176.300 -0.214 0.000 1.111 95 R CA 1.124 57.010 56.100 -0.356 0.000 0.976 95 R CB -0.349 29.832 30.300 -0.198 0.000 0.870 95 R HN 0.478 nan 8.270 nan 0.000 0.445 96 R N 0.543 120.924 120.500 -0.197 0.000 2.091 96 R HA -0.134 4.207 4.340 0.001 0.000 0.238 96 R C 2.369 178.668 176.300 -0.002 0.000 1.136 96 R CA 1.596 57.594 56.100 -0.171 0.000 0.959 96 R CB -0.435 29.596 30.300 -0.447 0.000 0.856 96 R HN 0.212 nan 8.270 nan 0.000 0.437 97 A N 1.104 123.880 122.820 -0.073 0.000 1.908 97 A HA -0.147 4.174 4.320 0.001 0.000 0.218 97 A C 2.360 179.878 177.584 -0.110 0.000 1.181 97 A CA 1.760 53.786 52.037 -0.017 0.000 0.627 97 A CB -0.646 18.429 19.000 0.125 0.000 0.818 97 A HN 0.428 nan 8.150 nan 0.000 0.445 98 A N -0.724 121.894 122.820 -0.337 0.000 1.933 98 A HA -0.016 4.304 4.320 0.001 0.000 0.218 98 A C 2.125 179.548 177.584 -0.267 0.000 1.175 98 A CA 1.695 53.403 52.037 -0.548 0.000 0.628 98 A CB -0.549 17.597 19.000 -1.424 0.000 0.814 98 A HN 0.609 nan 8.150 nan 0.000 0.444 99 L N -0.005 121.215 121.223 -0.006 0.000 2.056 99 L HA -0.073 4.267 4.340 0.001 0.000 0.207 99 L C 2.232 179.179 176.870 0.128 0.000 1.078 99 L CA 1.624 56.629 54.840 0.274 0.000 0.749 99 L CB -0.411 41.878 42.059 0.385 0.000 0.901 99 L HN 0.439 nan 8.230 nan 0.000 0.433 100 I N -0.306 120.334 120.570 0.116 0.000 2.208 100 I HA -0.333 3.837 4.170 0.001 0.000 0.245 100 I C 2.411 178.569 176.117 0.068 0.000 1.097 100 I CA 1.449 62.791 61.300 0.072 0.000 1.363 100 I CB -0.685 37.347 38.000 0.054 0.000 1.051 100 I HN 0.450 nan 8.210 nan 0.000 0.413 101 N N 1.448 120.171 118.700 0.038 0.000 2.036 101 N HA -0.221 4.519 4.740 0.001 0.000 0.195 101 N C 1.978 177.553 175.510 0.108 0.000 1.037 101 N CA 1.957 55.045 53.050 0.064 0.000 0.855 101 N CB -0.165 38.355 38.487 0.055 0.000 1.033 101 N HN 0.276 nan 8.380 nan 0.000 0.423 102 M N 0.086 119.699 119.600 0.021 0.000 2.080 102 M HA -0.160 4.320 4.480 0.001 0.000 0.260 102 M C 2.278 178.500 176.300 -0.130 0.000 1.068 102 M CA 1.248 56.447 55.300 -0.168 0.000 1.109 102 M CB -0.301 32.080 32.600 -0.366 0.000 1.342 102 M HN -0.028 nan 8.290 nan 0.000 0.405 103 V N -0.134 119.748 119.914 -0.053 0.000 2.343 103 V HA -0.270 3.850 4.120 0.001 0.000 0.247 103 V C 2.120 178.232 176.094 0.030 0.000 1.051 103 V CA 1.867 64.144 62.300 -0.037 0.000 1.036 103 V CB -0.792 31.010 31.823 -0.034 0.000 0.654 103 V HN 0.357 nan 8.190 nan 0.000 0.451 104 F N 0.681 120.608 119.950 -0.039 0.000 2.095 104 F HA -0.273 4.255 4.527 0.001 0.000 0.298 104 F C 2.595 178.407 175.800 0.020 0.000 1.104 104 F CA 2.489 60.491 58.000 0.003 0.000 1.232 104 F CB -0.211 38.812 39.000 0.039 0.000 0.987 104 F HN 0.146 nan 8.300 nan 0.000 0.475 105 Q N -0.537 119.439 119.800 0.293 0.000 2.096 105 Q HA -0.113 4.227 4.340 0.001 0.000 0.197 105 Q C 1.702 177.752 176.000 0.084 0.000 0.964 105 Q CA 1.604 57.544 55.803 0.228 0.000 0.838 105 Q CB 0.033 28.937 28.738 0.275 0.000 0.906 105 Q HN 0.497 nan 8.270 nan 0.000 0.444 106 M N -0.850 118.750 119.600 -0.001 0.000 2.292 106 M HA 0.298 4.779 4.480 0.001 0.000 0.286 106 M C 0.243 176.519 176.300 -0.040 0.000 1.002 106 M CA 0.369 55.658 55.300 -0.017 0.000 1.029 106 M CB 1.968 34.533 32.600 -0.059 0.000 1.537 106 M HN 0.243 nan 8.290 nan 0.000 0.543 107 G N 1.513 110.273 108.800 -0.066 0.000 2.712 107 G HA2 -0.194 3.766 3.960 0.001 0.000 0.686 107 G HA3 -0.194 3.766 3.960 0.001 0.000 0.686 107 G C 0.094 174.955 174.900 -0.065 0.000 1.321 107 G CA -0.046 45.011 45.100 -0.071 0.000 0.813 107 G HN 0.453 nan 8.290 nan 0.000 0.599 108 E N -0.306 119.857 120.200 -0.062 0.000 2.048 108 E HA -0.213 4.137 4.350 0.001 0.000 0.202 108 E C 2.486 179.066 176.600 -0.033 0.000 1.021 108 E CA 2.468 58.836 56.400 -0.053 0.000 0.825 108 E CB -0.315 29.355 29.700 -0.051 0.000 0.756 108 E HN 0.650 nan 8.360 nan 0.000 0.454 109 T N -0.046 114.496 114.554 -0.021 0.000 2.720 109 T HA -0.139 4.211 4.350 0.001 0.000 0.268 109 T C 1.689 176.406 174.700 0.029 0.000 1.037 109 T CA 1.304 63.404 62.100 0.001 0.000 1.144 109 T CB -0.726 68.141 68.868 -0.002 0.000 0.864 109 T HN 0.454 nan 8.240 nan 0.000 0.444 110 G N 1.126 109.943 108.800 0.029 0.000 2.459 110 G HA2 -0.188 3.773 3.960 0.001 0.000 0.217 110 G HA3 -0.188 3.773 3.960 0.001 0.000 0.217 110 G C 1.707 176.689 174.900 0.136 0.000 1.183 110 G CA 1.067 46.220 45.100 0.088 0.000 0.776 110 G HN 0.452 nan 8.290 nan 0.000 0.552 111 V N 1.641 121.530 119.914 -0.041 0.000 2.358 111 V HA -0.081 4.040 4.120 0.001 0.000 0.246 111 V C 3.320 179.414 176.094 -0.000 0.000 1.047 111 V CA 1.818 63.998 62.300 -0.200 0.000 1.035 111 V CB -0.939 30.713 31.823 -0.285 0.000 0.658 111 V HN 0.471 nan 8.190 nan 0.000 0.452 112 A N 0.805 123.639 122.820 0.023 0.000 2.024 112 A HA -0.116 4.205 4.320 0.001 0.000 0.220 112 A C 2.310 179.952 177.584 0.097 0.000 1.164 112 A CA 1.819 53.883 52.037 0.045 0.000 0.643 112 A CB -1.011 18.001 19.000 0.020 0.000 0.806 112 A HN 0.563 nan 8.150 nan 0.000 0.451 113 G N -1.879 107.013 108.800 0.153 0.000 2.534 113 G HA2 0.051 4.012 3.960 0.001 0.000 0.217 113 G HA3 0.051 4.012 3.960 0.001 0.000 0.217 113 G C 0.419 175.413 174.900 0.158 0.000 1.128 113 G CA 0.017 45.200 45.100 0.139 0.000 0.784 113 G HN 0.369 nan 8.290 nan 0.000 0.542 114 F N 2.509 122.443 119.950 -0.026 0.000 2.668 114 F HA 0.198 4.725 4.527 0.000 0.000 0.365 114 F C 2.025 177.808 175.800 -0.028 0.000 1.165 114 F CA -0.324 57.661 58.000 -0.025 0.000 1.344 114 F CB -0.682 38.289 39.000 -0.047 0.000 1.658 114 F HN -0.066 nan 8.300 nan 0.000 0.620 115 T N -0.636 113.971 114.554 0.087 0.000 2.665 115 T HA -0.249 4.102 4.350 0.001 0.000 0.268 115 T C 2.038 176.756 174.700 0.030 0.000 1.035 115 T CA 1.766 63.893 62.100 0.045 0.000 1.151 115 T CB -0.064 68.813 68.868 0.016 0.000 0.862 115 T HN 0.352 nan 8.240 nan 0.000 0.438 116 N N 0.926 119.635 118.700 0.016 0.000 2.142 116 N HA -0.006 4.735 4.740 0.001 0.000 0.186 116 N C 2.235 177.754 175.510 0.015 0.000 1.023 116 N CA 0.996 54.049 53.050 0.004 0.000 0.852 116 N CB -0.517 37.963 38.487 -0.012 0.000 0.998 116 N HN 0.284 nan 8.380 nan 0.000 0.424 117 S N 1.446 117.180 115.700 0.057 0.000 2.356 117 S HA 0.024 4.495 4.470 0.001 0.000 0.223 117 S C 2.183 176.780 174.600 -0.006 0.000 1.032 117 S CA 0.621 58.856 58.200 0.059 0.000 1.005 117 S CB -0.294 63.017 63.200 0.185 0.000 0.867 117 S HN 0.224 nan 8.310 nan 0.000 0.449 118 L N 1.094 122.327 121.223 0.017 0.000 2.012 118 L HA -0.146 4.195 4.340 0.001 0.000 0.210 118 L C 2.772 179.628 176.870 -0.023 0.000 1.073 118 L CA 1.428 56.259 54.840 -0.014 0.000 0.748 118 L CB -0.476 41.594 42.059 0.018 0.000 0.891 118 L HN 0.268 nan 8.230 nan 0.000 0.431 119 R N 0.316 120.805 120.500 -0.018 0.000 2.083 119 R HA -0.201 4.139 4.340 0.001 0.000 0.237 119 R C 2.355 178.617 176.300 -0.064 0.000 1.137 119 R CA 1.815 57.895 56.100 -0.033 0.000 0.951 119 R CB -0.208 30.076 30.300 -0.027 0.000 0.851 119 R HN 0.270 nan 8.270 nan 0.000 0.434 120 M N 0.494 120.053 119.600 -0.067 0.000 2.159 120 M HA -0.187 4.293 4.480 0.001 0.000 0.263 120 M C 2.284 178.487 176.300 -0.161 0.000 1.063 120 M CA 1.561 56.799 55.300 -0.104 0.000 1.110 120 M CB -0.253 32.305 32.600 -0.069 0.000 1.374 120 M HN 0.200 nan 8.290 nan 0.000 0.411 121 L N -0.336 120.824 121.223 -0.106 0.000 2.017 121 L HA -0.255 4.086 4.340 0.001 0.000 0.208 121 L C 2.669 179.480 176.870 -0.097 0.000 1.073 121 L CA 1.540 56.349 54.840 -0.053 0.000 0.745 121 L CB -0.694 41.342 42.059 -0.038 0.000 0.894 121 L HN 0.394 nan 8.230 nan 0.000 0.432 122 Q N -0.216 119.542 119.800 -0.070 0.000 2.170 122 Q HA -0.249 4.091 4.340 0.001 0.000 0.203 122 Q C 2.142 178.065 176.000 -0.128 0.000 0.976 122 Q CA 1.456 57.225 55.803 -0.057 0.000 0.858 122 Q CB 0.089 28.809 28.738 -0.030 0.000 0.907 122 Q HN 0.520 nan 8.270 nan 0.000 0.433 123 Q N -0.127 119.563 119.800 -0.184 0.000 2.435 123 Q HA -0.035 4.306 4.340 0.001 0.000 0.207 123 Q C -0.299 175.469 176.000 -0.387 0.000 0.956 123 Q CA 0.455 56.124 55.803 -0.223 0.000 0.917 123 Q CB 0.353 28.982 28.738 -0.183 0.000 0.997 123 Q HN 0.199 nan 8.270 nan 0.000 0.497 124 K N 0.292 120.293 120.400 -0.666 0.000 3.117 124 K HA -0.196 4.124 4.320 0.001 0.000 0.269 124 K C -0.778 175.016 176.600 -1.343 0.000 1.098 124 K CA 0.469 55.888 56.287 -1.446 0.000 0.785 124 K CB -1.251 30.724 32.500 -0.874 0.000 1.242 124 K HN 0.247 nan 8.250 nan 0.000 0.491 125 R N 0.270 120.298 120.500 -0.786 0.000 3.171 125 R HA 0.094 4.434 4.340 0.001 0.000 0.241 125 R C 0.665 176.820 176.300 -0.242 0.000 1.421 125 R CA -0.316 55.531 56.100 -0.422 0.000 1.444 125 R CB -0.130 30.033 30.300 -0.228 0.000 1.247 125 R HN 0.292 nan 8.270 nan 0.000 0.636 126 W N 0.716 122.022 121.300 0.010 0.000 2.355 126 W HA -0.170 4.490 4.660 0.000 0.000 0.309 126 W C 1.247 177.784 176.519 0.031 0.000 1.206 126 W CA 0.431 57.793 57.345 0.028 0.000 1.284 126 W CB 0.015 29.499 29.460 0.040 0.000 1.145 126 W HN 0.380 nan 8.180 nan 0.000 0.502 127 D N 0.214 120.750 120.400 0.226 0.000 2.117 127 D HA -0.154 4.486 4.640 0.001 0.000 0.198 127 D C 1.803 178.154 176.300 0.086 0.000 0.982 127 D CA 1.486 55.568 54.000 0.137 0.000 0.828 127 D CB -0.505 40.351 40.800 0.093 0.000 0.967 127 D HN 0.265 nan 8.370 nan 0.000 0.464 128 E N 0.489 120.718 120.200 0.048 0.000 2.051 128 E HA -0.132 4.218 4.350 0.001 0.000 0.192 128 E C 2.123 178.741 176.600 0.031 0.000 0.991 128 E CA 1.013 57.423 56.400 0.018 0.000 0.799 128 E CB -0.103 29.586 29.700 -0.019 0.000 0.748 128 E HN 0.212 nan 8.360 nan 0.000 0.449 129 A N 1.926 124.774 122.820 0.047 0.000 1.883 129 A HA -0.058 4.262 4.320 0.001 0.000 0.217 129 A C 1.650 179.291 177.584 0.096 0.000 1.186 129 A CA 1.276 53.347 52.037 0.056 0.000 0.624 129 A CB -0.725 18.319 19.000 0.072 0.000 0.822 129 A HN 0.297 nan 8.150 nan 0.000 0.444 133 L N 1.920 123.247 121.223 0.173 0.000 2.131 133 L HA 0.028 4.368 4.340 0.001 0.000 0.210 133 L C 2.539 179.613 176.870 0.341 0.000 1.092 133 L CA 1.831 56.894 54.840 0.371 0.000 0.759 133 L CB -0.289 42.039 42.059 0.449 0.000 0.903 133 L HN 0.251 nan 8.230 nan 0.000 0.435 134 A N -0.396 122.448 122.820 0.040 0.000 2.121 134 A HA -0.119 4.202 4.320 0.001 0.000 0.218 134 A C 1.390 178.850 177.584 -0.206 0.000 1.154 134 A CA 0.830 52.650 52.037 -0.361 0.000 0.679 134 A CB -0.289 18.273 19.000 -0.730 0.000 0.795 134 A HN 0.277 nan 8.150 nan 0.000 0.458 135 K N 1.678 122.055 120.400 -0.038 0.000 2.751 135 K HA 0.224 4.544 4.320 0.001 0.000 0.252 135 K C -0.538 176.093 176.600 0.052 0.000 1.277 135 K CA 0.231 56.514 56.287 -0.007 0.000 1.226 135 K CB -0.137 32.350 32.500 -0.022 0.000 1.658 135 K HN 0.502 nan 8.250 nan 0.000 0.303 136 S N -1.433 114.352 115.700 0.141 0.000 2.550 136 S HA 0.299 4.769 4.470 0.001 0.000 0.270 136 S C 0.542 175.286 174.600 0.239 0.000 1.145 136 S CA -1.168 57.149 58.200 0.194 0.000 0.852 136 S CB 2.030 65.476 63.200 0.411 0.000 1.119 136 S HN 0.414 nan 8.310 nan 0.000 0.465 137 R N -0.162 120.461 120.500 0.205 0.000 2.091 137 R HA -0.138 4.203 4.340 0.001 0.000 0.238 137 R C 1.867 178.338 176.300 0.285 0.000 1.136 137 R CA 2.181 58.400 56.100 0.199 0.000 0.959 137 R CB -0.474 29.923 30.300 0.161 0.000 0.856 137 R HN 0.809 nan 8.270 nan 0.000 0.437 138 W N 0.617 122.044 121.300 0.212 0.000 2.302 138 W HA -0.324 4.336 4.660 0.000 0.000 0.320 138 W C 1.910 178.547 176.519 0.198 0.000 1.241 138 W CA 2.009 59.492 57.345 0.230 0.000 1.264 138 W CB -1.111 28.557 29.460 0.347 0.000 1.154 138 W HN 0.197 nan 8.180 nan 0.000 0.483 139 Y N 1.705 121.957 120.300 -0.080 0.000 2.145 139 Y HA -0.264 4.286 4.550 0.001 0.000 0.286 139 Y C 2.522 178.320 175.900 -0.170 0.000 1.145 139 Y CA 2.692 60.592 58.100 -0.333 0.000 1.148 139 Y CB -1.012 37.349 38.460 -0.165 0.000 0.981 139 Y HN -0.028 nan 8.280 nan 0.000 0.507 140 N N -0.172 118.590 118.700 0.104 0.000 2.166 140 N HA -0.184 4.556 4.740 0.001 0.000 0.186 140 N C 1.589 177.058 175.510 -0.069 0.000 1.019 140 N CA 1.538 54.608 53.050 0.033 0.000 0.856 140 N CB -0.163 38.385 38.487 0.101 0.000 0.993 140 N HN 0.518 nan 8.380 nan 0.000 0.426 141 Q N -0.199 119.578 119.800 -0.039 0.000 2.137 141 Q HA 0.005 4.346 4.340 0.001 0.000 0.198 141 Q C 0.752 176.696 176.000 -0.093 0.000 0.960 141 Q CA 0.927 56.709 55.803 -0.035 0.000 0.847 141 Q CB -0.145 28.612 28.738 0.033 0.000 0.915 141 Q HN 0.425 nan 8.270 nan 0.000 0.448 142 T N -1.649 112.800 114.554 -0.175 0.000 3.401 142 T HA 0.296 4.647 4.350 0.001 0.000 0.341 142 T C -2.265 172.176 174.700 -0.431 0.000 1.674 142 T CA -1.571 60.400 62.100 -0.215 0.000 1.600 142 T CB 1.376 70.188 68.868 -0.094 0.000 0.974 142 T HN -0.080 nan 8.240 nan 0.000 0.672 143 P HA -0.031 nan 4.420 nan 0.000 0.217 143 P C 1.077 178.048 177.300 -0.549 0.000 1.151 143 P CA 0.868 63.477 63.100 -0.818 0.000 0.828 143 P CB 0.275 31.558 31.700 -0.694 0.000 0.788 144 N N -0.110 118.401 118.700 -0.314 0.000 2.106 144 N HA -0.116 4.624 4.740 0.001 0.000 0.188 144 N C 2.003 177.401 175.510 -0.185 0.000 1.029 144 N CA 0.839 53.765 53.050 -0.207 0.000 0.848 144 N CB -0.842 37.560 38.487 -0.141 0.000 1.007 144 N HN 0.043 nan 8.380 nan 0.000 0.423 145 R N 1.080 121.482 120.500 -0.164 0.000 2.073 145 R HA 0.030 4.371 4.340 0.001 0.000 0.234 145 R C 1.815 178.062 176.300 -0.088 0.000 1.134 145 R CA 1.345 57.403 56.100 -0.070 0.000 0.952 145 R CB -0.492 29.818 30.300 0.016 0.000 0.850 145 R HN 0.198 nan 8.270 nan 0.000 0.433 146 A N 1.423 124.032 122.820 -0.352 0.000 1.902 146 A HA -0.170 4.151 4.320 0.001 0.000 0.217 146 A C 2.150 179.616 177.584 -0.197 0.000 1.181 146 A CA 1.592 53.252 52.037 -0.630 0.000 0.623 146 A CB -0.355 17.807 19.000 -1.396 0.000 0.818 146 A HN 0.344 nan 8.150 nan 0.000 0.443 147 K N -0.624 119.689 120.400 -0.145 0.000 2.063 147 K HA -0.165 4.155 4.320 0.001 0.000 0.208 147 K C 2.340 178.952 176.600 0.020 0.000 1.048 147 K CA 1.621 57.925 56.287 0.027 0.000 0.928 147 K CB -0.213 32.281 32.500 -0.010 0.000 0.713 147 K HN 0.419 nan 8.250 nan 0.000 0.442 148 R N 0.382 120.853 120.500 -0.049 0.000 2.073 148 R HA -0.109 4.232 4.340 0.001 0.000 0.234 148 R C 2.355 178.726 176.300 0.118 0.000 1.134 148 R CA 1.337 57.378 56.100 -0.098 0.000 0.952 148 R CB -0.482 29.588 30.300 -0.383 0.000 0.850 148 R HN 0.021 nan 8.270 nan 0.000 0.433 149 V N 1.434 121.485 119.914 0.229 0.000 2.295 149 V HA -0.240 3.880 4.120 0.001 0.000 0.246 149 V C 2.289 178.541 176.094 0.264 0.000 1.049 149 V CA 1.722 64.197 62.300 0.292 0.000 1.024 149 V CB -0.377 31.756 31.823 0.515 0.000 0.648 149 V HN 0.274 nan 8.190 nan 0.000 0.447 150 I N -0.096 120.695 120.570 0.368 0.000 2.179 150 I HA -0.255 3.915 4.170 0.001 0.000 0.242 150 I C 2.559 178.827 176.117 0.253 0.000 1.088 150 I CA 1.918 63.462 61.300 0.406 0.000 1.357 150 I CB -0.640 37.555 38.000 0.325 0.000 1.051 150 I HN 0.310 nan 8.210 nan 0.000 0.409 151 T N 0.092 114.733 114.554 0.145 0.000 2.759 151 T HA -0.179 4.172 4.350 0.001 0.000 0.269 151 T C 1.858 176.568 174.700 0.017 0.000 1.042 151 T CA 2.047 64.191 62.100 0.074 0.000 1.140 151 T CB -0.363 68.528 68.868 0.039 0.000 0.864 151 T HN 0.412 nan 8.240 nan 0.000 0.455 152 T N 1.562 116.112 114.554 -0.008 0.000 2.746 152 T HA -0.030 4.321 4.350 0.001 0.000 0.267 152 T C 1.564 176.099 174.700 -0.275 0.000 1.039 152 T CA 0.993 62.979 62.100 -0.191 0.000 1.142 152 T CB -0.474 68.253 68.868 -0.235 0.000 0.866 152 T HN 0.276 nan 8.240 nan 0.000 0.444 153 F N 1.267 121.164 119.950 -0.088 0.000 2.186 153 F HA 0.112 4.639 4.527 0.000 0.000 0.299 153 F C 2.557 178.240 175.800 -0.196 0.000 1.090 153 F CA 0.523 58.443 58.000 -0.132 0.000 1.307 153 F CB -0.398 38.639 39.000 0.063 0.000 1.019 153 F HN -0.012 nan 8.300 nan 0.000 0.489 154 R N 0.040 120.616 120.500 0.127 0.000 2.066 154 R HA -0.137 4.203 4.340 0.001 0.000 0.232 154 R C 2.139 178.381 176.300 -0.097 0.000 1.131 154 R CA 2.087 58.247 56.100 0.100 0.000 0.955 154 R CB -0.403 29.973 30.300 0.127 0.000 0.851 154 R HN 0.396 nan 8.270 nan 0.000 0.432 155 T N -4.253 110.206 114.554 -0.158 0.000 3.040 155 T HA 0.188 4.538 4.350 0.001 0.000 0.252 155 T C 1.322 175.832 174.700 -0.316 0.000 1.064 155 T CA 0.551 62.537 62.100 -0.190 0.000 1.110 155 T CB 0.466 69.269 68.868 -0.107 0.000 0.921 155 T HN 0.404 nan 8.240 nan 0.000 0.480 156 G N 1.932 110.479 108.800 -0.423 0.000 2.179 156 G HA2 -0.215 3.745 3.960 0.001 0.000 0.257 156 G HA3 -0.215 3.745 3.960 0.001 0.000 0.257 156 G C 0.223 174.872 174.900 -0.419 0.000 1.010 156 G CA 0.803 45.616 45.100 -0.478 0.000 0.736 156 G HN 1.257 nan 8.290 nan 0.000 0.513 157 T N -4.467 109.870 114.554 -0.361 0.000 2.926 157 T HA 0.585 4.935 4.350 0.001 0.000 0.289 157 T C 0.423 174.943 174.700 -0.300 0.000 1.054 157 T CA -0.589 61.341 62.100 -0.284 0.000 1.015 157 T CB 1.426 70.235 68.868 -0.098 0.000 1.167 157 T HN 0.299 nan 8.240 nan 0.000 0.526 158 W N 0.324 121.625 121.300 0.001 0.000 3.400 158 W HA 0.247 4.908 4.660 0.000 0.000 0.347 158 W C 0.804 177.386 176.519 0.105 0.000 1.218 158 W CA -0.595 56.788 57.345 0.063 0.000 1.837 158 W CB 0.007 29.483 29.460 0.027 0.000 1.067 158 W HN 0.749 nan 8.180 nan 0.000 0.701 159 D N 0.907 121.434 120.400 0.213 0.000 2.158 159 D HA -0.230 4.410 4.640 0.001 0.000 0.197 159 D C 2.247 178.614 176.300 0.112 0.000 0.995 159 D CA 1.783 55.864 54.000 0.135 0.000 0.846 159 D CB -0.514 40.323 40.800 0.063 0.000 0.941 159 D HN 0.178 nan 8.370 nan 0.000 0.456 160 A N -0.679 122.205 122.820 0.106 0.000 2.121 160 A HA -0.141 4.179 4.320 0.001 0.000 0.218 160 A C 1.222 178.668 177.584 -0.229 0.000 1.154 160 A CA 0.876 52.869 52.037 -0.073 0.000 0.679 160 A CB -0.538 18.376 19.000 -0.143 0.000 0.795 160 A HN 0.312 nan 8.150 nan 0.000 0.458 161 Y N -1.166 119.206 120.300 0.121 0.000 2.467 161 Y HA 0.169 4.719 4.550 0.000 0.000 0.250 161 Y C 1.849 177.774 175.900 0.042 0.000 1.155 161 Y CA -0.087 58.065 58.100 0.087 0.000 1.249 161 Y CB 0.568 39.102 38.460 0.123 0.000 1.146 161 Y HN 0.040 nan 8.280 nan 0.000 0.524 162 K N 0.426 120.920 120.400 0.157 0.000 2.103 162 K HA -0.106 4.214 4.320 0.001 0.000 0.204 162 K C 1.367 177.995 176.600 0.046 0.000 1.052 162 K CA 0.878 57.221 56.287 0.093 0.000 0.945 162 K CB -0.431 32.122 32.500 0.089 0.000 0.722 162 K HN 0.380 nan 8.250 nan 0.000 0.443 163 N N 0.591 119.307 118.700 0.027 0.000 2.461 163 N HA -0.041 4.700 4.740 0.001 0.000 0.188 163 N C -0.435 175.077 175.510 0.003 0.000 1.134 163 N CA 0.045 53.100 53.050 0.008 0.000 0.878 163 N CB 0.278 38.763 38.487 -0.004 0.000 0.972 163 N HN -0.070 nan 8.380 nan 0.000 0.456 164 L N 0.000 121.233 121.223 0.017 0.000 2.949 164 L HA 0.000 4.340 4.340 0.001 0.000 0.249 164 L CA 0.000 54.851 54.840 0.019 0.000 0.813 164 L CB 0.000 42.071 42.059 0.020 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502