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 1xep_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.830 176.300 -0.783 0.000 1.140 1 M CA 0.000 54.797 55.300 -0.838 0.000 0.988 1 M CB 0.000 31.656 32.600 -1.574 0.000 1.302 2 N N 1.542 119.830 118.700 -0.686 0.000 3.116 2 N HA 0.417 5.156 4.740 -0.001 0.000 0.244 2 N C -0.223 175.159 175.510 -0.214 0.000 1.485 2 N CA -0.680 52.214 53.050 -0.260 0.000 0.884 2 N CB 0.174 38.637 38.487 -0.041 0.000 1.415 2 N HN 0.559 nan 8.380 nan 0.000 0.524 3 I N -0.317 120.220 120.570 -0.055 0.000 2.264 3 I HA -0.000 4.169 4.170 -0.001 0.000 0.248 3 I C 1.004 176.936 176.117 -0.308 0.000 1.111 3 I CA 1.441 62.631 61.300 -0.183 0.000 1.382 3 I CB -0.498 37.342 38.000 -0.267 0.000 1.060 3 I HN 0.599 nan 8.210 nan 0.000 0.418 4 F N 0.788 120.655 119.950 -0.138 0.000 2.163 4 F HA -0.110 4.416 4.527 -0.001 0.000 0.297 4 F C 2.503 178.343 175.800 0.065 0.000 1.094 4 F CA 1.590 59.557 58.000 -0.056 0.000 1.290 4 F CB -0.714 38.233 39.000 -0.088 0.000 1.017 4 F HN 0.084 nan 8.300 nan 0.000 0.483 5 E N -0.081 120.171 120.200 0.086 0.000 2.106 5 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 5 E C 2.206 178.743 176.600 -0.105 0.000 0.984 5 E CA 1.234 57.618 56.400 -0.027 0.000 0.806 5 E CB -0.251 29.360 29.700 -0.148 0.000 0.750 5 E HN 0.421 nan 8.360 nan 0.000 0.458 6 M N 0.643 120.095 119.600 -0.248 0.000 2.077 6 M HA -0.170 4.309 4.480 -0.001 0.000 0.261 6 M C 2.089 178.301 176.300 -0.146 0.000 1.070 6 M CA 1.500 56.571 55.300 -0.382 0.000 1.125 6 M CB 0.013 32.310 32.600 -0.505 0.000 1.339 6 M HN 0.117 nan 8.290 nan 0.000 0.409 7 L N -0.138 121.030 121.223 -0.093 0.000 2.141 7 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 7 L C 2.635 179.468 176.870 -0.061 0.000 1.094 7 L CA 0.851 55.643 54.840 -0.081 0.000 0.763 7 L CB -0.577 41.371 42.059 -0.185 0.000 0.908 7 L HN 0.333 nan 8.230 nan 0.000 0.437 8 R N 0.897 121.395 120.500 -0.003 0.000 2.096 8 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 8 R C 1.977 178.253 176.300 -0.040 0.000 1.127 8 R CA 1.678 57.718 56.100 -0.101 0.000 0.968 8 R CB -0.569 29.726 30.300 -0.007 0.000 0.861 8 R HN 0.276 nan 8.270 nan 0.000 0.440 9 I N 0.404 120.991 120.570 0.027 0.000 2.202 9 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 9 I C 1.355 177.526 176.117 0.090 0.000 1.091 9 I CA 1.562 62.910 61.300 0.079 0.000 1.368 9 I CB -0.263 37.851 38.000 0.191 0.000 1.058 9 I HN 0.173 nan 8.210 nan 0.000 0.410 10 D N 0.329 120.806 120.400 0.128 0.000 2.224 10 D HA -0.118 4.521 4.640 -0.001 0.000 0.205 10 D C 1.984 178.338 176.300 0.089 0.000 0.965 10 D CA 1.002 55.081 54.000 0.132 0.000 0.852 10 D CB -0.023 40.889 40.800 0.187 0.000 0.947 10 D HN 0.347 nan 8.370 nan 0.000 0.494 11 E N -0.084 120.142 120.200 0.044 0.000 2.389 11 E HA 0.236 4.585 4.350 -0.001 0.000 0.199 11 E C 1.352 177.964 176.600 0.020 0.000 0.978 11 E CA 0.409 56.849 56.400 0.067 0.000 0.912 11 E CB 0.866 30.608 29.700 0.070 0.000 0.907 11 E HN 0.171 nan 8.360 nan 0.000 0.494 12 G N 1.686 110.462 108.800 -0.040 0.000 2.750 12 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.228 12 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.228 12 G C -0.919 173.922 174.900 -0.098 0.000 1.367 12 G CA -0.116 44.941 45.100 -0.072 0.000 0.871 12 G HN 0.190 nan 8.290 nan 0.000 0.560 13 L N -0.193 120.967 121.223 -0.105 0.000 2.482 13 L HA 0.848 5.187 4.340 -0.001 0.000 0.269 13 L C -0.217 176.596 176.870 -0.095 0.000 0.967 13 L CA -0.596 54.194 54.840 -0.083 0.000 0.851 13 L CB 1.664 43.679 42.059 -0.072 0.000 1.242 13 L HN 0.821 nan 8.230 nan 0.000 0.404 14 R N 5.325 125.785 120.500 -0.067 0.000 2.575 14 R HA 0.505 4.844 4.340 -0.001 0.000 0.293 14 R C 0.027 176.365 176.300 0.064 0.000 0.983 14 R CA -0.740 55.314 56.100 -0.077 0.000 0.887 14 R CB 1.988 32.090 30.300 -0.329 0.000 1.184 14 R HN 0.709 nan 8.270 nan 0.000 0.445 15 L N 1.430 122.682 121.223 0.047 0.000 2.567 15 L HA 0.186 4.525 4.340 -0.001 0.000 0.225 15 L C 0.172 177.096 176.870 0.089 0.000 1.119 15 L CA 0.807 55.688 54.840 0.067 0.000 0.871 15 L CB -0.103 41.977 42.059 0.035 0.000 1.036 15 L HN 0.345 nan 8.230 nan 0.000 0.459 16 K N 0.421 120.890 120.400 0.116 0.000 2.267 16 K HA 0.484 4.803 4.320 -0.001 0.000 0.246 16 K C -0.357 176.370 176.600 0.212 0.000 0.954 16 K CA -0.914 55.447 56.287 0.123 0.000 0.824 16 K CB 2.660 35.215 32.500 0.091 0.000 1.167 16 K HN -0.120 nan 8.250 nan 0.000 0.431 17 I N 3.419 124.084 120.570 0.158 0.000 2.826 17 I HA -0.126 4.044 4.170 -0.001 0.000 0.295 17 I C -0.192 176.092 176.117 0.279 0.000 1.213 17 I CA 0.575 61.975 61.300 0.167 0.000 1.436 17 I CB -0.317 37.714 38.000 0.053 0.000 1.348 17 I HN 0.562 nan 8.210 nan 0.000 0.570 18 Y N 4.321 124.719 120.300 0.162 0.000 2.638 18 Y HA 0.662 5.211 4.550 -0.001 0.000 0.339 18 Y C -1.119 174.881 175.900 0.166 0.000 1.084 18 Y CA -1.563 56.626 58.100 0.148 0.000 1.068 18 Y CB 0.980 39.493 38.460 0.088 0.000 1.294 18 Y HN 0.250 nan 8.280 nan 0.000 0.480 19 K N 2.118 122.610 120.400 0.154 0.000 2.159 19 K HA 0.217 4.536 4.320 -0.001 0.000 0.266 19 K C -0.908 175.721 176.600 0.048 0.000 0.975 19 K CA -0.854 55.406 56.287 -0.044 0.000 0.865 19 K CB 1.107 33.540 32.500 -0.113 0.000 1.087 19 K HN 0.820 nan 8.250 nan 0.000 0.446 20 D N 0.433 120.800 120.400 -0.056 0.000 2.398 20 D HA -0.081 4.558 4.640 -0.001 0.000 0.264 20 D C 1.186 177.500 176.300 0.024 0.000 1.263 20 D CA -0.192 53.846 54.000 0.062 0.000 1.037 20 D CB -0.068 40.758 40.800 0.044 0.000 1.101 20 D HN 0.563 nan 8.370 nan 0.000 0.551 21 T N -3.262 111.319 114.554 0.045 0.000 2.929 21 T HA -0.135 4.214 4.350 -0.001 0.000 0.271 21 T C 1.040 175.689 174.700 -0.085 0.000 1.085 21 T CA 0.896 62.998 62.100 0.003 0.000 1.125 21 T CB -0.249 68.641 68.868 0.037 0.000 0.874 21 T HN 0.378 nan 8.240 nan 0.000 0.494 22 E N 0.846 120.940 120.200 -0.177 0.000 2.474 22 E HA 0.261 4.610 4.350 -0.001 0.000 0.195 22 E C 1.540 177.745 176.600 -0.657 0.000 1.039 22 E CA 0.502 56.660 56.400 -0.403 0.000 0.881 22 E CB 0.146 29.546 29.700 -0.501 0.000 0.970 22 E HN 0.743 nan 8.360 nan 0.000 0.486 23 G N 1.171 109.717 108.800 -0.424 0.000 2.132 23 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.234 23 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.234 23 G C -0.118 174.551 174.900 -0.385 0.000 0.989 23 G CA -0.033 44.841 45.100 -0.376 0.000 0.676 23 G HN 0.311 nan 8.290 nan 0.000 0.522 24 Y N -0.502 119.682 120.300 -0.192 0.000 2.323 24 Y HA 0.543 5.092 4.550 -0.001 0.000 0.331 24 Y C 0.988 176.742 175.900 -0.243 0.000 1.092 24 Y CA -1.494 56.470 58.100 -0.227 0.000 1.150 24 Y CB 0.864 39.248 38.460 -0.126 0.000 1.200 24 Y HN 0.178 nan 8.280 nan 0.000 0.472 25 Y N 2.198 122.536 120.300 0.063 0.000 2.721 25 Y HA 0.070 4.619 4.550 -0.001 0.000 0.329 25 Y C 0.557 176.368 175.900 -0.147 0.000 1.211 25 Y CA 0.477 58.542 58.100 -0.059 0.000 1.512 25 Y CB 0.339 38.784 38.460 -0.026 0.000 1.249 25 Y HN 0.546 nan 8.280 nan 0.000 0.549 26 T N 4.669 119.132 114.554 -0.153 0.000 2.843 26 T HA 0.677 5.026 4.350 -0.001 0.000 0.302 26 T C -1.249 173.238 174.700 -0.355 0.000 1.232 26 T CA -0.736 61.161 62.100 -0.339 0.000 1.009 26 T CB 2.091 70.586 68.868 -0.621 0.000 1.254 26 T HN 0.549 nan 8.240 nan 0.000 0.504 27 I N -0.517 120.025 120.570 -0.047 0.000 3.181 27 I HA 0.566 4.735 4.170 -0.001 0.000 0.311 27 I C 0.539 176.847 176.117 0.317 0.000 1.287 27 I CA 0.302 61.729 61.300 0.212 0.000 0.958 27 I CB 1.637 39.738 38.000 0.168 0.000 1.294 27 I HN 0.927 nan 8.210 nan 0.000 0.467 28 G N 4.156 113.135 108.800 0.298 0.000 2.556 28 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.283 28 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.283 28 G C -0.141 174.861 174.900 0.171 0.000 1.177 28 G CA 0.307 45.522 45.100 0.191 0.000 0.978 28 G HN 0.728 nan 8.290 nan 0.000 0.554 29 I N 2.722 123.340 120.570 0.079 0.000 2.318 29 I HA 0.463 4.632 4.170 -0.001 0.000 0.285 29 I C 1.419 177.638 176.117 0.169 0.000 1.127 29 I CA 0.728 61.977 61.300 -0.084 0.000 1.243 29 I CB 0.127 37.719 38.000 -0.679 0.000 1.498 29 I HN 1.780 nan 8.210 nan 0.000 0.535 30 G N 2.919 111.904 108.800 0.309 0.000 2.221 30 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.265 30 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.265 30 G C 0.152 175.216 174.900 0.272 0.000 1.041 30 G CA 0.060 45.386 45.100 0.376 0.000 0.807 30 G HN 0.768 nan 8.290 nan 0.000 0.502 31 H N -0.312 118.849 119.070 0.153 0.000 3.004 31 H HA 0.514 5.069 4.556 -0.001 0.000 0.267 31 H C 0.638 175.956 175.328 -0.016 0.000 1.165 31 H CA -0.866 55.217 56.048 0.059 0.000 1.450 31 H CB 0.392 30.209 29.762 0.092 0.000 1.488 31 H HN 0.333 nan 8.280 nan 0.000 0.478 32 L N 5.842 126.783 121.223 -0.470 0.000 2.462 32 L HA 0.057 4.396 4.340 -0.001 0.000 0.272 32 L C -0.055 176.553 176.870 -0.437 0.000 1.166 32 L CA 0.494 55.124 54.840 -0.350 0.000 0.880 32 L CB 0.191 42.082 42.059 -0.279 0.000 1.142 32 L HN 0.874 nan 8.230 nan 0.000 0.473 33 L N 3.130 124.244 121.223 -0.182 0.000 2.200 33 L HA 0.228 4.567 4.340 -0.001 0.000 0.200 33 L C 0.838 177.666 176.870 -0.070 0.000 1.072 33 L CA 0.831 55.626 54.840 -0.074 0.000 0.787 33 L CB -0.070 42.010 42.059 0.034 0.000 0.957 33 L HN 0.811 nan 8.230 nan 0.000 0.459 34 T N -2.029 112.488 114.554 -0.061 0.000 2.831 34 T HA 0.174 4.523 4.350 -0.001 0.000 0.333 34 T C -0.627 173.979 174.700 -0.156 0.000 1.684 34 T CA -0.661 61.387 62.100 -0.086 0.000 1.049 34 T CB 1.354 70.217 68.868 -0.009 0.000 1.518 34 T HN -0.015 nan 8.240 nan 0.000 0.491 35 K N 1.060 121.286 120.400 -0.289 0.000 2.374 35 K HA 0.224 4.544 4.320 -0.001 0.000 0.196 35 K C 0.780 177.304 176.600 -0.126 0.000 1.023 35 K CA -0.124 55.846 56.287 -0.528 0.000 1.103 35 K CB 0.431 32.452 32.500 -0.798 0.000 0.848 35 K HN 0.445 nan 8.250 nan 0.000 0.528 36 S N 2.364 118.054 115.700 -0.017 0.000 2.549 36 S HA 0.089 4.558 4.470 -0.001 0.000 0.283 36 S C -1.453 173.245 174.600 0.163 0.000 1.320 36 S CA -1.303 56.936 58.200 0.064 0.000 1.058 36 S CB 0.689 63.926 63.200 0.061 0.000 0.882 36 S HN 0.070 nan 8.310 nan 0.000 0.498 37 P HA 0.077 nan 4.420 nan 0.000 0.249 37 P C 0.053 177.531 177.300 0.297 0.000 1.229 37 P CA 0.041 63.240 63.100 0.166 0.000 0.788 37 P CB 0.059 31.813 31.700 0.089 0.000 1.072 38 S N 0.625 116.464 115.700 0.232 0.000 2.439 38 S HA 0.180 4.650 4.470 -0.001 0.000 0.282 38 S C 1.086 175.727 174.600 0.067 0.000 1.170 38 S CA -0.717 57.572 58.200 0.148 0.000 1.054 38 S CB 0.118 63.357 63.200 0.064 0.000 0.956 38 S HN -0.105 nan 8.310 nan 0.000 0.490 39 L N 6.158 127.345 121.223 -0.061 0.000 2.131 39 L HA -0.015 4.325 4.340 -0.001 0.000 0.210 39 L C 1.820 178.521 176.870 -0.283 0.000 1.092 39 L CA 1.853 56.412 54.840 -0.469 0.000 0.759 39 L CB -0.671 41.190 42.059 -0.329 0.000 0.903 39 L HN 0.643 nan 8.230 nan 0.000 0.435 40 N N 0.053 118.677 118.700 -0.126 0.000 2.244 40 N HA -0.089 4.650 4.740 -0.001 0.000 0.183 40 N C 1.815 177.280 175.510 -0.074 0.000 1.016 40 N CA 1.351 54.349 53.050 -0.087 0.000 0.866 40 N CB -0.305 38.155 38.487 -0.044 0.000 0.980 40 N HN 0.532 nan 8.380 nan 0.000 0.430 41 A N 0.873 123.660 122.820 -0.056 0.000 1.930 41 A HA 0.098 4.417 4.320 -0.001 0.000 0.217 41 A C 2.342 179.899 177.584 -0.046 0.000 1.175 41 A CA 1.633 53.652 52.037 -0.031 0.000 0.627 41 A CB -0.614 18.387 19.000 0.001 0.000 0.815 41 A HN 0.291 nan 8.150 nan 0.000 0.443 42 A N -0.080 122.682 122.820 -0.097 0.000 1.930 42 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 42 A C 2.090 179.616 177.584 -0.097 0.000 1.175 42 A CA 1.729 53.702 52.037 -0.105 0.000 0.627 42 A CB -0.393 18.442 19.000 -0.274 0.000 0.815 42 A HN 0.521 nan 8.150 nan 0.000 0.443 43 K N -0.074 120.250 120.400 -0.127 0.000 2.097 43 K HA -0.076 4.243 4.320 -0.001 0.000 0.206 43 K C 2.340 178.915 176.600 -0.041 0.000 1.049 43 K CA 1.449 57.688 56.287 -0.080 0.000 0.933 43 K CB -0.160 32.289 32.500 -0.085 0.000 0.717 43 K HN 0.427 nan 8.250 nan 0.000 0.442 44 S N 1.035 116.713 115.700 -0.037 0.000 2.355 44 S HA -0.112 4.358 4.470 -0.001 0.000 0.222 44 S C 1.687 176.283 174.600 -0.007 0.000 1.031 44 S CA 1.057 59.246 58.200 -0.019 0.000 0.993 44 S CB -0.105 63.084 63.200 -0.018 0.000 0.859 44 S HN 0.260 nan 8.310 nan 0.000 0.453 45 E N 1.057 121.255 120.200 -0.003 0.000 2.118 45 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 45 E C 2.105 178.729 176.600 0.040 0.000 0.992 45 E CA 0.626 57.037 56.400 0.020 0.000 0.804 45 E CB -0.529 29.184 29.700 0.022 0.000 0.741 45 E HN 0.349 nan 8.360 nan 0.000 0.458 46 L N 1.902 123.143 121.223 0.030 0.000 2.017 46 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 46 L C 1.511 178.388 176.870 0.012 0.000 1.073 46 L CA 1.975 56.836 54.840 0.034 0.000 0.745 46 L CB -0.560 41.511 42.059 0.021 0.000 0.894 46 L HN -0.095 nan 8.230 nan 0.000 0.432 47 D N -0.327 120.075 120.400 0.003 0.000 2.149 47 D HA -0.235 4.404 4.640 -0.001 0.000 0.198 47 D C 2.128 178.428 176.300 0.000 0.000 0.990 47 D CA 1.466 55.465 54.000 -0.002 0.000 0.839 47 D CB -0.110 40.687 40.800 -0.005 0.000 0.948 47 D HN 0.434 nan 8.370 nan 0.000 0.460 48 K N 0.567 120.970 120.400 0.005 0.000 2.057 48 K HA -0.042 4.277 4.320 -0.001 0.000 0.206 48 K C 1.965 178.570 176.600 0.008 0.000 1.050 48 K CA 1.214 57.505 56.287 0.007 0.000 0.935 48 K CB -0.002 32.504 32.500 0.011 0.000 0.715 48 K HN 0.032 nan 8.250 nan 0.000 0.439 49 A N 0.960 123.787 122.820 0.012 0.000 1.929 49 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 49 A C 1.936 179.501 177.584 -0.031 0.000 1.176 49 A CA 1.057 53.090 52.037 -0.006 0.000 0.628 49 A CB -0.277 18.713 19.000 -0.016 0.000 0.816 49 A HN 0.292 nan 8.150 nan 0.000 0.444 50 I N -1.552 119.002 120.570 -0.026 0.000 2.852 50 I HA 0.102 4.271 4.170 -0.001 0.000 0.264 50 I C 1.832 177.942 176.117 -0.012 0.000 1.179 50 I CA 1.434 62.720 61.300 -0.024 0.000 1.480 50 I CB -1.317 36.672 38.000 -0.019 0.000 1.111 50 I HN 0.524 nan 8.210 nan 0.000 0.441 51 G N 2.547 111.343 108.800 -0.007 0.000 2.131 51 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.223 51 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.223 51 G C 0.356 175.254 174.900 -0.003 0.000 0.990 51 G CA 0.340 45.437 45.100 -0.004 0.000 0.671 51 G HN 0.586 nan 8.290 nan 0.000 0.521 52 R N -1.630 118.868 120.500 -0.004 0.000 2.733 52 R HA 0.560 4.899 4.340 -0.001 0.000 0.272 52 R C -1.095 175.203 176.300 -0.003 0.000 1.029 52 R CA -1.037 55.061 56.100 -0.003 0.000 0.888 52 R CB 0.323 30.622 30.300 -0.002 0.000 1.251 52 R HN 0.030 nan 8.270 nan 0.000 0.464 53 N N 0.951 119.649 118.700 -0.003 0.000 2.415 53 N HA 0.087 4.827 4.740 -0.001 0.000 0.250 53 N C -0.063 175.445 175.510 -0.004 0.000 1.127 53 N CA -0.232 52.816 53.050 -0.005 0.000 0.945 53 N CB 0.597 39.081 38.487 -0.005 0.000 1.196 53 N HN 0.605 nan 8.380 nan 0.000 0.499 54 C N 1.908 121.206 119.300 -0.004 0.000 2.563 54 C HA 0.042 4.501 4.460 -0.001 0.000 0.268 54 C C 0.934 175.923 174.990 -0.001 0.000 1.365 54 C CA -0.309 58.709 59.018 -0.001 0.000 1.754 54 C CB -1.360 26.381 27.740 0.002 0.000 1.932 54 C HN 0.895 nan 8.230 nan 0.000 0.536 55 N N 0.422 119.118 118.700 -0.007 0.000 2.727 55 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 55 N C 0.617 176.122 175.510 -0.008 0.000 1.048 55 N CA 0.952 53.997 53.050 -0.010 0.000 0.714 55 N CB -1.778 36.706 38.487 -0.005 0.000 0.959 55 N HN 0.970 nan 8.380 nan 0.000 0.544 56 G N -2.601 106.193 108.800 -0.010 0.000 2.155 56 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.257 56 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.257 56 G C -0.104 174.809 174.900 0.022 0.000 0.983 56 G CA 0.463 45.560 45.100 -0.004 0.000 0.676 56 G HN 0.880 nan 8.290 nan 0.000 0.528 57 V N 1.410 121.337 119.914 0.021 0.000 2.709 57 V HA 0.814 4.933 4.120 -0.001 0.000 0.308 57 V C 0.425 176.535 176.094 0.026 0.000 1.062 57 V CA -0.402 61.916 62.300 0.030 0.000 0.901 57 V CB 1.996 33.833 31.823 0.023 0.000 1.003 57 V HN 0.755 nan 8.190 nan 0.000 0.425 58 I N 0.613 121.203 120.570 0.033 0.000 3.239 58 I HA 0.897 5.066 4.170 -0.001 0.000 0.314 58 I C 0.106 176.238 176.117 0.025 0.000 1.126 58 I CA -0.674 60.642 61.300 0.026 0.000 0.973 58 I CB 2.560 40.577 38.000 0.027 0.000 1.252 58 I HN 0.654 nan 8.210 nan 0.000 0.463 59 T N -1.382 113.183 114.554 0.019 0.000 2.912 59 T HA 0.323 4.672 4.350 -0.001 0.000 0.280 59 T C 0.727 175.439 174.700 0.021 0.000 0.989 59 T CA -0.532 61.578 62.100 0.017 0.000 0.995 59 T CB 1.884 70.759 68.868 0.012 0.000 1.077 59 T HN 0.902 nan 8.240 nan 0.000 0.531 60 K N 0.064 120.475 120.400 0.018 0.000 2.057 60 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 60 K C 1.366 177.983 176.600 0.028 0.000 1.049 60 K CA 1.762 58.061 56.287 0.021 0.000 0.931 60 K CB -0.326 32.181 32.500 0.013 0.000 0.714 60 K HN 0.592 nan 8.250 nan 0.000 0.440 61 D N 0.809 121.222 120.400 0.022 0.000 2.117 61 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 61 D C 1.666 177.984 176.300 0.031 0.000 0.987 61 D CA 1.202 55.216 54.000 0.024 0.000 0.829 61 D CB -0.036 40.772 40.800 0.013 0.000 0.961 61 D HN 0.383 nan 8.370 nan 0.000 0.460 62 E N 0.468 120.683 120.200 0.024 0.000 2.072 62 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 62 E C 2.107 178.727 176.600 0.033 0.000 0.985 62 E CA 0.937 57.349 56.400 0.020 0.000 0.801 62 E CB -0.049 29.657 29.700 0.009 0.000 0.750 62 E HN 0.196 nan 8.360 nan 0.000 0.452 63 A N 1.521 124.369 122.820 0.046 0.000 1.902 63 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 63 A C 1.923 179.586 177.584 0.130 0.000 1.181 63 A CA 1.590 53.669 52.037 0.071 0.000 0.623 63 A CB -0.428 18.607 19.000 0.059 0.000 0.818 63 A HN 0.165 nan 8.150 nan 0.000 0.443 64 E N -0.649 119.628 120.200 0.129 0.000 2.150 64 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 64 E C 2.055 178.781 176.600 0.209 0.000 0.985 64 E CA 1.176 57.704 56.400 0.213 0.000 0.814 64 E CB -0.085 29.699 29.700 0.140 0.000 0.752 64 E HN 0.673 nan 8.360 nan 0.000 0.466 65 K N 1.047 121.518 120.400 0.117 0.000 2.057 65 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 65 K C 2.062 178.727 176.600 0.108 0.000 1.050 65 K CA 0.862 57.200 56.287 0.085 0.000 0.935 65 K CB 0.014 32.538 32.500 0.039 0.000 0.715 65 K HN 0.085 nan 8.250 nan 0.000 0.439 66 L N 0.277 121.554 121.223 0.090 0.000 2.083 66 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 66 L C 2.442 179.474 176.870 0.271 0.000 1.083 66 L CA 0.754 55.629 54.840 0.057 0.000 0.752 66 L CB -0.503 41.464 42.059 -0.152 0.000 0.899 66 L HN 0.208 nan 8.230 nan 0.000 0.433 67 F N 1.341 121.391 119.950 0.167 0.000 2.102 67 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 67 F C 2.259 178.248 175.800 0.316 0.000 1.105 67 F CA 1.858 60.023 58.000 0.276 0.000 1.239 67 F CB -0.702 38.448 39.000 0.250 0.000 0.991 67 F HN 0.127 nan 8.300 nan 0.000 0.474 68 N N -0.579 118.278 118.700 0.262 0.000 2.120 68 N HA -0.228 4.511 4.740 -0.001 0.000 0.188 68 N C 1.879 177.476 175.510 0.144 0.000 1.024 68 N CA 1.240 54.407 53.050 0.196 0.000 0.852 68 N CB -0.094 38.460 38.487 0.112 0.000 1.003 68 N HN 0.469 nan 8.380 nan 0.000 0.424 69 Q N -0.080 119.803 119.800 0.138 0.000 2.084 69 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 69 Q C 1.127 177.200 176.000 0.123 0.000 0.978 69 Q CA 1.248 57.115 55.803 0.107 0.000 0.844 69 Q CB 0.057 28.848 28.738 0.087 0.000 0.898 69 Q HN 0.465 nan 8.270 nan 0.000 0.426 70 D N -0.103 120.417 120.400 0.201 0.000 2.144 70 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 70 D C 1.992 178.426 176.300 0.223 0.000 0.978 70 D CA 0.779 54.910 54.000 0.218 0.000 0.833 70 D CB -0.076 40.933 40.800 0.348 0.000 0.961 70 D HN 0.035 nan 8.370 nan 0.000 0.470 71 V N 1.146 121.155 119.914 0.159 0.000 2.307 71 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 71 V C 2.168 178.247 176.094 -0.026 0.000 1.045 71 V CA 1.747 64.024 62.300 -0.039 0.000 1.024 71 V CB -0.420 31.063 31.823 -0.566 0.000 0.651 71 V HN 0.081 nan 8.190 nan 0.000 0.449 72 D N 0.466 120.872 120.400 0.010 0.000 2.104 72 D HA -0.178 4.461 4.640 -0.001 0.000 0.194 72 D C 2.125 178.429 176.300 0.008 0.000 0.994 72 D CA 1.809 55.822 54.000 0.022 0.000 0.830 72 D CB -0.192 40.638 40.800 0.049 0.000 0.959 72 D HN 0.366 nan 8.370 nan 0.000 0.452 73 A N 0.308 123.140 122.820 0.020 0.000 1.972 73 A HA 0.060 4.379 4.320 -0.001 0.000 0.219 73 A C 2.340 179.912 177.584 -0.020 0.000 1.169 73 A CA 2.168 54.205 52.037 0.001 0.000 0.635 73 A CB -0.851 18.154 19.000 0.009 0.000 0.810 73 A HN 0.316 nan 8.150 nan 0.000 0.446 74 A N -0.674 122.145 122.820 -0.003 0.000 1.877 74 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 74 A C 2.348 179.888 177.584 -0.073 0.000 1.186 74 A CA 1.806 53.835 52.037 -0.014 0.000 0.620 74 A CB -1.133 17.913 19.000 0.077 0.000 0.822 74 A HN 0.802 nan 8.150 nan 0.000 0.443 75 V N -0.037 119.827 119.914 -0.083 0.000 2.307 75 V HA -0.193 3.927 4.120 -0.001 0.000 0.245 75 V C 2.549 178.541 176.094 -0.169 0.000 1.045 75 V CA 2.168 64.367 62.300 -0.168 0.000 1.024 75 V CB -0.711 31.049 31.823 -0.103 0.000 0.651 75 V HN 0.507 nan 8.190 nan 0.000 0.449 76 R N 0.588 121.034 120.500 -0.090 0.000 2.127 76 R HA -0.081 4.258 4.340 -0.001 0.000 0.238 76 R C 2.306 178.557 176.300 -0.082 0.000 1.134 76 R CA 1.437 57.494 56.100 -0.071 0.000 0.975 76 R CB -1.676 28.603 30.300 -0.036 0.000 0.865 76 R HN 0.641 nan 8.270 nan 0.000 0.447 77 G N 0.849 109.598 108.800 -0.085 0.000 2.404 77 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.215 77 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.215 77 G C 1.658 176.495 174.900 -0.104 0.000 1.174 77 G CA 0.454 45.507 45.100 -0.079 0.000 0.780 77 G HN 0.239 nan 8.290 nan 0.000 0.537 78 I N 0.632 121.105 120.570 -0.161 0.000 2.151 78 I HA -0.194 3.975 4.170 -0.001 0.000 0.243 78 I C 2.630 178.637 176.117 -0.183 0.000 1.080 78 I CA 0.914 62.089 61.300 -0.208 0.000 1.339 78 I CB -0.187 37.569 38.000 -0.407 0.000 1.039 78 I HN 0.128 nan 8.210 nan 0.000 0.409 79 L N -0.159 120.946 121.223 -0.196 0.000 2.265 79 L HA -0.152 4.187 4.340 -0.001 0.000 0.215 79 L C 2.351 179.188 176.870 -0.055 0.000 1.117 79 L CA 1.030 55.804 54.840 -0.110 0.000 0.782 79 L CB -0.508 41.498 42.059 -0.088 0.000 0.914 79 L HN 0.192 nan 8.230 nan 0.000 0.441 80 R N -0.509 119.957 120.500 -0.056 0.000 2.317 80 R HA 0.063 4.402 4.340 -0.001 0.000 0.208 80 R C 0.553 176.836 176.300 -0.028 0.000 0.914 80 R CA -0.146 55.934 56.100 -0.034 0.000 1.060 80 R CB 0.123 30.403 30.300 -0.033 0.000 1.015 80 R HN 0.184 nan 8.270 nan 0.000 0.498 81 N N 0.603 119.282 118.700 -0.035 0.000 2.439 81 N HA 0.092 4.831 4.740 -0.001 0.000 0.249 81 N C 0.388 175.892 175.510 -0.010 0.000 1.003 81 N CA 0.030 53.066 53.050 -0.023 0.000 0.942 81 N CB 1.706 40.175 38.487 -0.031 0.000 1.115 81 N HN 0.040 nan 8.380 nan 0.000 0.505 82 A N 4.166 126.984 122.820 -0.003 0.000 2.076 82 A HA -0.145 4.174 4.320 -0.001 0.000 0.220 82 A C 1.846 179.436 177.584 0.010 0.000 1.160 82 A CA 1.459 53.499 52.037 0.005 0.000 0.653 82 A CB 0.025 19.027 19.000 0.003 0.000 0.801 82 A HN 0.655 nan 8.150 nan 0.000 0.455 83 K N -0.678 119.728 120.400 0.009 0.000 2.262 83 K HA 0.257 4.576 4.320 -0.001 0.000 0.200 83 K C 1.555 178.169 176.600 0.024 0.000 1.049 83 K CA 0.630 56.926 56.287 0.015 0.000 0.979 83 K CB -0.075 32.434 32.500 0.014 0.000 0.773 83 K HN 0.491 nan 8.250 nan 0.000 0.474 84 L N 0.044 121.279 121.223 0.020 0.000 2.298 84 L HA 0.113 4.452 4.340 -0.001 0.000 0.209 84 L C 2.276 179.186 176.870 0.067 0.000 1.084 84 L CA 0.417 55.277 54.840 0.034 0.000 0.816 84 L CB -0.261 41.798 42.059 0.000 0.000 0.967 84 L HN 0.071 nan 8.230 nan 0.000 0.460 85 K N 1.274 121.699 120.400 0.042 0.000 2.020 85 K HA -0.178 4.141 4.320 -0.001 0.000 0.212 85 K C -0.483 176.192 176.600 0.125 0.000 1.050 85 K CA 1.921 58.253 56.287 0.074 0.000 0.929 85 K CB -0.851 31.672 32.500 0.039 0.000 0.714 85 K HN 0.163 nan 8.250 nan 0.000 0.443 86 P HA -0.121 nan 4.420 nan 0.000 0.217 86 P C 1.535 178.888 177.300 0.088 0.000 1.150 86 P CA 1.171 64.316 63.100 0.075 0.000 0.832 86 P CB -0.015 31.712 31.700 0.045 0.000 0.787 87 V N -0.882 119.092 119.914 0.099 0.000 2.379 87 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 87 V C 2.672 178.857 176.094 0.152 0.000 1.044 87 V CA 1.583 63.944 62.300 0.101 0.000 1.036 87 V CB -1.627 30.248 31.823 0.087 0.000 0.664 87 V HN -0.038 nan 8.190 nan 0.000 0.453 88 Y N 1.609 121.942 120.300 0.056 0.000 2.128 88 Y HA -0.263 4.285 4.550 -0.003 0.000 0.284 88 Y C 2.332 178.268 175.900 0.060 0.000 1.154 88 Y CA 2.117 60.257 58.100 0.066 0.000 1.149 88 Y CB -0.290 38.199 38.460 0.047 0.000 0.976 88 Y HN 0.289 nan 8.280 nan 0.000 0.505 89 D N -0.841 119.660 120.400 0.168 0.000 2.264 89 D HA -0.135 4.504 4.640 -0.001 0.000 0.208 89 D C 2.340 178.643 176.300 0.004 0.000 0.966 89 D CA 1.365 55.404 54.000 0.065 0.000 0.864 89 D CB -0.323 40.546 40.800 0.114 0.000 0.933 89 D HN 0.501 nan 8.370 nan 0.000 0.499 90 S N -0.511 115.205 115.700 0.027 0.000 2.489 90 S HA 0.001 4.470 4.470 -0.001 0.000 0.228 90 S C 1.055 175.681 174.600 0.044 0.000 0.995 90 S CA -0.079 58.141 58.200 0.033 0.000 0.934 90 S CB -0.159 63.067 63.200 0.044 0.000 0.771 90 S HN 0.091 nan 8.310 nan 0.000 0.522 91 L N 2.973 124.198 121.223 0.004 0.000 2.439 91 L HA 0.362 4.701 4.340 -0.001 0.000 0.261 91 L C 0.564 177.395 176.870 -0.065 0.000 1.153 91 L CA -0.904 53.946 54.840 0.017 0.000 0.808 91 L CB 0.374 42.419 42.059 -0.023 0.000 1.126 91 L HN 0.379 nan 8.230 nan 0.000 0.460 92 D N 0.985 121.355 120.400 -0.050 0.000 2.377 92 D HA 0.108 4.747 4.640 -0.001 0.000 0.245 92 D C 0.754 176.967 176.300 -0.146 0.000 1.196 92 D CA -0.179 53.770 54.000 -0.085 0.000 0.962 92 D CB 1.482 42.229 40.800 -0.088 0.000 1.127 92 D HN 0.576 nan 8.370 nan 0.000 0.471 93 A N 0.922 123.671 122.820 -0.118 0.000 1.940 93 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 93 A C 2.327 179.822 177.584 -0.148 0.000 1.176 93 A CA 1.510 53.482 52.037 -0.108 0.000 0.631 93 A CB -0.854 18.127 19.000 -0.032 0.000 0.814 93 A HN 0.451 nan 8.150 nan 0.000 0.446 94 V N -0.139 119.635 119.914 -0.233 0.000 2.307 94 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 94 V C 2.565 178.358 176.094 -0.502 0.000 1.045 94 V CA 2.165 64.178 62.300 -0.477 0.000 1.024 94 V CB -0.806 30.608 31.823 -0.681 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.295 119.975 120.500 -0.384 0.000 2.148 95 R HA -0.078 4.261 4.340 -0.001 0.000 0.227 95 R C 2.476 178.646 176.300 -0.218 0.000 1.103 95 R CA 0.994 56.906 56.100 -0.314 0.000 0.983 95 R CB -0.300 29.898 30.300 -0.169 0.000 0.874 95 R HN 0.481 nan 8.270 nan 0.000 0.451 96 R N -0.230 120.144 120.500 -0.209 0.000 2.120 96 R HA -0.094 4.245 4.340 -0.001 0.000 0.234 96 R C 2.254 178.536 176.300 -0.030 0.000 1.123 96 R CA 1.213 57.206 56.100 -0.179 0.000 0.975 96 R CB -0.291 29.770 30.300 -0.399 0.000 0.866 96 R HN 0.253 nan 8.270 nan 0.000 0.446 97 C N -0.117 119.110 119.300 -0.122 0.000 2.440 97 C HA -0.027 4.432 4.460 -0.001 0.000 0.278 97 C C 2.876 177.760 174.990 -0.177 0.000 1.295 97 C CA 0.709 59.679 59.018 -0.080 0.000 1.738 97 C CB -0.826 26.926 27.740 0.021 0.000 1.987 97 C HN 0.577 nan 8.230 nan 0.000 0.492 98 A N 0.561 123.138 122.820 -0.405 0.000 1.933 98 A HA 0.077 4.396 4.320 -0.001 0.000 0.218 98 A C 2.358 179.684 177.584 -0.429 0.000 1.175 98 A CA 1.982 53.618 52.037 -0.667 0.000 0.628 98 A CB -0.810 17.229 19.000 -1.601 0.000 0.814 98 A HN 0.556 nan 8.150 nan 0.000 0.444 99 A N 0.028 122.769 122.820 -0.132 0.000 1.902 99 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 99 A C 2.108 179.762 177.584 0.117 0.000 1.181 99 A CA 1.515 53.695 52.037 0.238 0.000 0.623 99 A CB -0.605 18.647 19.000 0.420 0.000 0.818 99 A HN 0.495 nan 8.150 nan 0.000 0.443 100 I N -0.020 120.607 120.570 0.094 0.000 2.226 100 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 100 I C 2.534 178.683 176.117 0.053 0.000 1.100 100 I CA 1.380 62.712 61.300 0.053 0.000 1.374 100 I CB -0.466 37.547 38.000 0.022 0.000 1.057 100 I HN 0.426 nan 8.210 nan 0.000 0.413 101 N N 1.030 119.735 118.700 0.008 0.000 2.043 101 N HA -0.282 4.457 4.740 -0.001 0.000 0.193 101 N C 1.909 177.484 175.510 0.108 0.000 1.037 101 N CA 1.839 54.914 53.050 0.042 0.000 0.851 101 N CB -0.199 38.300 38.487 0.020 0.000 1.027 101 N HN 0.432 nan 8.380 nan 0.000 0.422 102 Q N 0.167 119.983 119.800 0.026 0.000 2.096 102 Q HA -0.096 4.243 4.340 -0.001 0.000 0.204 102 Q C 2.047 177.971 176.000 -0.126 0.000 0.982 102 Q CA 1.540 57.260 55.803 -0.139 0.000 0.850 102 Q CB 0.115 28.670 28.738 -0.306 0.000 0.901 102 Q HN 0.205 nan 8.270 nan 0.000 0.422 103 V N 0.488 120.374 119.914 -0.047 0.000 2.427 103 V HA -0.213 3.906 4.120 -0.001 0.000 0.248 103 V C 1.932 178.047 176.094 0.035 0.000 1.051 103 V CA 1.683 63.961 62.300 -0.038 0.000 1.048 103 V CB -0.655 31.147 31.823 -0.034 0.000 0.666 103 V HN 0.419 nan 8.190 nan 0.000 0.456 104 F N 0.568 120.497 119.950 -0.035 0.000 2.134 104 F HA -0.246 4.280 4.527 -0.002 0.000 0.299 104 F C 2.557 178.374 175.800 0.029 0.000 1.097 104 F CA 2.356 60.361 58.000 0.008 0.000 1.264 104 F CB -0.013 39.011 39.000 0.040 0.000 1.001 104 F HN 0.135 nan 8.300 nan 0.000 0.479 105 Q N -0.215 119.758 119.800 0.288 0.000 2.062 105 Q HA -0.112 4.227 4.340 -0.001 0.000 0.196 105 Q C 1.732 177.784 176.000 0.087 0.000 0.967 105 Q CA 1.594 57.531 55.803 0.222 0.000 0.832 105 Q CB 0.033 28.936 28.738 0.275 0.000 0.899 105 Q HN 0.486 nan 8.270 nan 0.000 0.442 106 M N -0.595 119.004 119.600 -0.002 0.000 2.337 106 M HA 0.318 4.797 4.480 -0.001 0.000 0.256 106 M C 0.534 176.809 176.300 -0.042 0.000 1.075 106 M CA 0.363 55.650 55.300 -0.022 0.000 1.024 106 M CB 1.605 34.145 32.600 -0.100 0.000 1.429 106 M HN 0.241 nan 8.290 nan 0.000 0.497 107 G N 1.460 110.221 108.800 -0.065 0.000 2.781 107 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.683 107 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.683 107 G C -0.062 174.799 174.900 -0.065 0.000 1.390 107 G CA -0.334 44.723 45.100 -0.070 0.000 0.850 107 G HN 0.480 nan 8.290 nan 0.000 0.557 108 E N -0.407 119.758 120.200 -0.057 0.000 2.150 108 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 108 E C 2.803 179.389 176.600 -0.024 0.000 0.985 108 E CA 1.881 58.253 56.400 -0.046 0.000 0.814 108 E CB -0.145 29.529 29.700 -0.043 0.000 0.752 108 E HN 0.803 nan 8.360 nan 0.000 0.466 109 T N -1.929 112.615 114.554 -0.017 0.000 2.867 109 T HA -0.059 4.291 4.350 -0.001 0.000 0.268 109 T C 2.058 176.777 174.700 0.030 0.000 1.057 109 T CA 0.995 63.098 62.100 0.005 0.000 1.136 109 T CB -0.452 68.416 68.868 0.001 0.000 0.874 109 T HN 0.180 nan 8.240 nan 0.000 0.466 110 G N 0.849 109.659 108.800 0.016 0.000 2.443 110 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.219 110 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.219 110 G C 1.452 176.400 174.900 0.080 0.000 1.131 110 G CA 0.796 45.924 45.100 0.046 0.000 0.775 110 G HN 0.526 nan 8.290 nan 0.000 0.547 111 V N 0.999 120.912 119.914 -0.000 0.000 3.623 111 V HA 0.189 4.308 4.120 -0.001 0.000 0.271 111 V C 2.880 179.081 176.094 0.178 0.000 1.248 111 V CA 0.814 63.113 62.300 -0.002 0.000 1.156 111 V CB 0.058 31.793 31.823 -0.147 0.000 0.870 111 V HN 0.424 nan 8.190 nan 0.000 0.453 112 A N 1.127 124.023 122.820 0.127 0.000 1.972 112 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 112 A C 2.226 179.875 177.584 0.108 0.000 1.169 112 A CA 1.785 53.879 52.037 0.095 0.000 0.635 112 A CB -0.672 18.360 19.000 0.054 0.000 0.810 112 A HN 0.552 nan 8.150 nan 0.000 0.446 113 G N -2.500 106.384 108.800 0.140 0.000 2.920 113 G HA2 0.203 4.162 3.960 -0.001 0.000 0.208 113 G HA3 0.203 4.162 3.960 -0.001 0.000 0.208 113 G C 0.520 175.349 174.900 -0.119 0.000 1.159 113 G CA 0.017 45.115 45.100 -0.003 0.000 0.784 113 G HN 0.390 nan 8.290 nan 0.000 0.535 114 F N 1.208 121.145 119.950 -0.022 0.000 2.663 114 F HA 0.187 4.712 4.527 -0.003 0.000 0.299 114 F C 2.251 178.030 175.800 -0.035 0.000 1.143 114 F CA -0.089 57.892 58.000 -0.030 0.000 1.387 114 F CB -0.115 38.847 39.000 -0.063 0.000 1.019 114 F HN -0.036 nan 8.300 nan 0.000 0.523 115 T N -0.301 114.294 114.554 0.069 0.000 2.653 115 T HA -0.256 4.094 4.350 -0.001 0.000 0.268 115 T C 1.967 176.676 174.700 0.015 0.000 1.035 115 T CA 1.851 63.972 62.100 0.035 0.000 1.154 115 T CB -0.159 68.715 68.868 0.009 0.000 0.862 115 T HN 0.292 nan 8.240 nan 0.000 0.441 116 N N 0.839 119.534 118.700 -0.009 0.000 2.188 116 N HA -0.005 4.734 4.740 -0.001 0.000 0.184 116 N C 2.199 177.706 175.510 -0.005 0.000 1.018 116 N CA 0.947 53.987 53.050 -0.017 0.000 0.858 116 N CB -0.400 38.066 38.487 -0.035 0.000 0.989 116 N HN 0.313 nan 8.380 nan 0.000 0.426 117 S N 1.507 117.222 115.700 0.026 0.000 2.368 117 S HA 0.066 4.536 4.470 -0.001 0.000 0.224 117 S C 2.089 176.687 174.600 -0.004 0.000 1.029 117 S CA 0.495 58.720 58.200 0.040 0.000 0.988 117 S CB -0.166 63.130 63.200 0.160 0.000 0.838 117 S HN 0.237 nan 8.310 nan 0.000 0.462 118 L N 1.225 122.459 121.223 0.017 0.000 2.083 118 L HA -0.104 4.236 4.340 -0.001 0.000 0.209 118 L C 2.720 179.579 176.870 -0.018 0.000 1.083 118 L CA 1.388 56.223 54.840 -0.009 0.000 0.752 118 L CB -0.710 41.363 42.059 0.023 0.000 0.899 118 L HN 0.340 nan 8.230 nan 0.000 0.433 119 R N 0.358 120.847 120.500 -0.018 0.000 2.073 119 R HA -0.154 4.186 4.340 -0.001 0.000 0.234 119 R C 2.380 178.642 176.300 -0.064 0.000 1.134 119 R CA 1.345 57.424 56.100 -0.034 0.000 0.952 119 R CB -0.098 30.184 30.300 -0.030 0.000 0.850 119 R HN 0.248 nan 8.270 nan 0.000 0.433 120 M N 0.422 119.983 119.600 -0.065 0.000 2.159 120 M HA -0.165 4.314 4.480 -0.001 0.000 0.263 120 M C 2.178 178.387 176.300 -0.152 0.000 1.063 120 M CA 1.476 56.717 55.300 -0.099 0.000 1.110 120 M CB -0.134 32.429 32.600 -0.062 0.000 1.374 120 M HN 0.211 nan 8.290 nan 0.000 0.411 121 L N -0.464 120.704 121.223 -0.091 0.000 2.056 121 L HA -0.222 4.118 4.340 -0.001 0.000 0.207 121 L C 2.624 179.425 176.870 -0.114 0.000 1.078 121 L CA 1.367 56.182 54.840 -0.042 0.000 0.749 121 L CB -0.659 41.410 42.059 0.016 0.000 0.901 121 L HN 0.398 nan 8.230 nan 0.000 0.433 122 Q N -0.048 119.705 119.800 -0.078 0.000 2.170 122 Q HA -0.230 4.109 4.340 -0.001 0.000 0.203 122 Q C 2.043 177.954 176.000 -0.148 0.000 0.976 122 Q CA 1.319 57.081 55.803 -0.068 0.000 0.858 122 Q CB 0.126 28.845 28.738 -0.031 0.000 0.907 122 Q HN 0.551 nan 8.270 nan 0.000 0.433 123 Q N -0.118 119.562 119.800 -0.200 0.000 2.472 123 Q HA -0.017 4.323 4.340 -0.001 0.000 0.208 123 Q C -0.253 175.502 176.000 -0.407 0.000 0.958 123 Q CA 0.364 56.028 55.803 -0.232 0.000 0.932 123 Q CB 0.373 29.000 28.738 -0.183 0.000 1.007 123 Q HN 0.199 nan 8.270 nan 0.000 0.508 124 K N 0.426 120.403 120.400 -0.705 0.000 3.129 124 K HA -0.189 4.130 4.320 -0.001 0.000 0.273 124 K C -0.803 175.017 176.600 -1.301 0.000 1.123 124 K CA 0.509 55.898 56.287 -1.496 0.000 0.800 124 K CB -1.257 30.700 32.500 -0.905 0.000 1.238 124 K HN 0.303 nan 8.250 nan 0.000 0.492 125 R N 0.278 120.332 120.500 -0.743 0.000 3.235 125 R HA 0.074 4.413 4.340 -0.001 0.000 0.232 125 R C 0.670 176.842 176.300 -0.213 0.000 1.475 125 R CA -0.231 55.638 56.100 -0.386 0.000 1.405 125 R CB -0.228 29.948 30.300 -0.208 0.000 1.266 125 R HN 0.298 nan 8.270 nan 0.000 0.650 126 W N 0.720 122.023 121.300 0.005 0.000 2.358 126 W HA -0.152 4.509 4.660 0.000 0.000 0.303 126 W C 1.242 177.773 176.519 0.020 0.000 1.208 126 W CA 0.339 57.694 57.345 0.017 0.000 1.274 126 W CB 0.032 29.508 29.460 0.027 0.000 1.138 126 W HN 0.365 nan 8.180 nan 0.000 0.515 127 D N 0.181 120.718 120.400 0.229 0.000 2.144 127 D HA -0.140 4.500 4.640 -0.001 0.000 0.200 127 D C 1.787 178.140 176.300 0.090 0.000 0.978 127 D CA 1.354 55.438 54.000 0.139 0.000 0.833 127 D CB -0.415 40.443 40.800 0.096 0.000 0.961 127 D HN 0.248 nan 8.370 nan 0.000 0.470 128 E N 0.406 120.640 120.200 0.056 0.000 2.072 128 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 128 E C 2.084 178.705 176.600 0.034 0.000 0.985 128 E CA 0.934 57.348 56.400 0.023 0.000 0.801 128 E CB -0.051 29.643 29.700 -0.010 0.000 0.750 128 E HN 0.199 nan 8.360 nan 0.000 0.452 129 A N 1.559 124.413 122.820 0.056 0.000 1.883 129 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 129 A C 2.408 180.048 177.584 0.094 0.000 1.186 129 A CA 1.819 53.894 52.037 0.064 0.000 0.624 129 A CB -0.741 18.320 19.000 0.102 0.000 0.822 129 A HN 0.303 nan 8.150 nan 0.000 0.444 130 A N -0.699 122.200 122.820 0.132 0.000 1.902 130 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 130 A C 2.235 179.861 177.584 0.070 0.000 1.181 130 A CA 1.791 53.909 52.037 0.135 0.000 0.623 130 A CB -0.931 18.153 19.000 0.141 0.000 0.818 130 A HN 0.400 nan 8.150 nan 0.000 0.443 131 V N 1.085 121.021 119.914 0.038 0.000 2.343 131 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 131 V C 2.482 178.566 176.094 -0.016 0.000 1.051 131 V CA 2.135 64.429 62.300 -0.011 0.000 1.036 131 V CB -0.882 30.936 31.823 -0.009 0.000 0.654 131 V HN 0.745 nan 8.190 nan 0.000 0.451 132 N N 0.089 118.798 118.700 0.015 0.000 2.216 132 N HA -0.095 4.645 4.740 -0.001 0.000 0.183 132 N C 1.869 177.420 175.510 0.067 0.000 1.017 132 N CA 1.136 54.195 53.050 0.015 0.000 0.861 132 N CB -0.012 38.483 38.487 0.012 0.000 0.986 132 N HN 0.424 nan 8.380 nan 0.000 0.428 133 L N 0.765 122.083 121.223 0.158 0.000 2.131 133 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 133 L C 2.379 179.467 176.870 0.363 0.000 1.092 133 L CA 1.102 56.173 54.840 0.385 0.000 0.759 133 L CB -0.287 42.042 42.059 0.449 0.000 0.903 133 L HN 0.163 nan 8.230 nan 0.000 0.435 134 A N -0.813 122.032 122.820 0.042 0.000 2.167 134 A HA -0.048 4.271 4.320 -0.001 0.000 0.214 134 A C 1.228 178.681 177.584 -0.218 0.000 1.151 134 A CA 0.465 52.308 52.037 -0.324 0.000 0.735 134 A CB -0.170 18.348 19.000 -0.803 0.000 0.802 134 A HN 0.217 nan 8.150 nan 0.000 0.467 135 K N 1.944 122.307 120.400 -0.061 0.000 2.502 135 K HA 0.235 4.554 4.320 -0.001 0.000 0.244 135 K C -0.625 175.984 176.600 0.015 0.000 1.249 135 K CA 0.212 56.479 56.287 -0.034 0.000 1.193 135 K CB -0.198 32.272 32.500 -0.051 0.000 1.674 135 K HN 0.513 nan 8.250 nan 0.000 0.302 136 S N -1.107 114.668 115.700 0.124 0.000 2.565 136 S HA 0.271 4.740 4.470 -0.001 0.000 0.269 136 S C 0.556 175.316 174.600 0.266 0.000 1.153 136 S CA -1.141 57.167 58.200 0.180 0.000 0.835 136 S CB 2.065 65.489 63.200 0.373 0.000 1.122 136 S HN 0.491 nan 8.310 nan 0.000 0.462 137 R N -0.127 120.515 120.500 0.236 0.000 2.105 137 R HA -0.128 4.212 4.340 -0.001 0.000 0.239 137 R C 1.848 178.346 176.300 0.329 0.000 1.135 137 R CA 2.077 58.314 56.100 0.228 0.000 0.967 137 R CB -0.493 29.919 30.300 0.187 0.000 0.861 137 R HN 0.790 nan 8.270 nan 0.000 0.442 138 W N 0.755 122.202 121.300 0.246 0.000 2.302 138 W HA -0.327 4.333 4.660 -0.000 0.000 0.320 138 W C 1.921 178.575 176.519 0.226 0.000 1.241 138 W CA 2.026 59.523 57.345 0.254 0.000 1.264 138 W CB -1.107 28.576 29.460 0.373 0.000 1.154 138 W HN 0.219 nan 8.180 nan 0.000 0.483 139 Y N 1.633 121.936 120.300 0.005 0.000 2.181 139 Y HA -0.241 4.308 4.550 -0.001 0.000 0.288 139 Y C 2.439 178.263 175.900 -0.128 0.000 1.146 139 Y CA 2.623 60.562 58.100 -0.268 0.000 1.164 139 Y CB -0.946 37.440 38.460 -0.124 0.000 0.982 139 Y HN -0.023 nan 8.280 nan 0.000 0.515 140 N N -0.228 118.529 118.700 0.095 0.000 2.188 140 N HA -0.160 4.579 4.740 -0.001 0.000 0.184 140 N C 1.536 177.004 175.510 -0.071 0.000 1.018 140 N CA 1.373 54.427 53.050 0.007 0.000 0.858 140 N CB -0.104 38.445 38.487 0.104 0.000 0.989 140 N HN 0.527 nan 8.380 nan 0.000 0.426 141 Q N -0.211 119.577 119.800 -0.020 0.000 2.212 141 Q HA 0.016 4.355 4.340 -0.001 0.000 0.199 141 Q C 0.661 176.619 176.000 -0.070 0.000 0.950 141 Q CA 0.862 56.653 55.803 -0.019 0.000 0.863 141 Q CB 0.051 28.818 28.738 0.048 0.000 0.944 141 Q HN 0.395 nan 8.270 nan 0.000 0.465 142 T N -1.857 112.616 114.554 -0.136 0.000 3.504 142 T HA 0.275 4.624 4.350 -0.001 0.000 0.286 142 T C -2.260 172.224 174.700 -0.360 0.000 1.530 142 T CA -1.491 60.507 62.100 -0.171 0.000 1.652 142 T CB 1.400 70.237 68.868 -0.051 0.000 0.895 142 T HN -0.104 nan 8.240 nan 0.000 0.674 143 P HA -0.075 nan 4.420 nan 0.000 0.217 143 P C 1.104 178.140 177.300 -0.440 0.000 1.150 143 P CA 1.002 63.687 63.100 -0.692 0.000 0.832 143 P CB 0.251 31.533 31.700 -0.697 0.000 0.787 144 N N -0.086 118.452 118.700 -0.269 0.000 2.142 144 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 144 N C 2.046 177.461 175.510 -0.158 0.000 1.023 144 N CA 0.886 53.827 53.050 -0.181 0.000 0.852 144 N CB -0.772 37.639 38.487 -0.127 0.000 0.998 144 N HN 0.180 nan 8.380 nan 0.000 0.424 145 R N 0.842 121.258 120.500 -0.139 0.000 2.073 145 R HA 0.059 4.398 4.340 -0.001 0.000 0.229 145 R C 1.900 178.146 176.300 -0.089 0.000 1.120 145 R CA 1.168 57.234 56.100 -0.057 0.000 0.967 145 R CB -0.192 30.128 30.300 0.035 0.000 0.862 145 R HN 0.156 nan 8.270 nan 0.000 0.436 146 A N 1.431 124.054 122.820 -0.329 0.000 1.933 146 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 146 A C 2.014 179.464 177.584 -0.222 0.000 1.175 146 A CA 1.512 53.171 52.037 -0.631 0.000 0.628 146 A CB -0.300 17.947 19.000 -1.255 0.000 0.814 146 A HN 0.331 nan 8.150 nan 0.000 0.444 147 K N -0.655 119.669 120.400 -0.126 0.000 2.097 147 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 147 K C 2.324 178.927 176.600 0.006 0.000 1.049 147 K CA 1.428 57.722 56.287 0.013 0.000 0.933 147 K CB -0.175 32.324 32.500 -0.002 0.000 0.717 147 K HN 0.410 nan 8.250 nan 0.000 0.442 148 R N 0.333 120.802 120.500 -0.052 0.000 2.075 148 R HA -0.087 4.252 4.340 -0.001 0.000 0.232 148 R C 2.305 178.669 176.300 0.106 0.000 1.126 148 R CA 1.222 57.265 56.100 -0.095 0.000 0.963 148 R CB -0.381 29.705 30.300 -0.357 0.000 0.858 148 R HN 0.014 nan 8.270 nan 0.000 0.435 149 V N 1.369 121.406 119.914 0.205 0.000 2.358 149 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 149 V C 2.255 178.510 176.094 0.267 0.000 1.047 149 V CA 1.593 64.056 62.300 0.272 0.000 1.035 149 V CB -0.354 31.753 31.823 0.472 0.000 0.658 149 V HN 0.273 nan 8.190 nan 0.000 0.452 150 I N -0.056 120.722 120.570 0.347 0.000 2.226 150 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 150 I C 2.537 178.801 176.117 0.245 0.000 1.100 150 I CA 1.762 63.301 61.300 0.399 0.000 1.374 150 I CB -0.591 37.581 38.000 0.288 0.000 1.057 150 I HN 0.297 nan 8.210 nan 0.000 0.413 151 T N 0.091 114.727 114.554 0.136 0.000 2.788 151 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 151 T C 1.872 176.582 174.700 0.017 0.000 1.044 151 T CA 1.972 64.113 62.100 0.068 0.000 1.139 151 T CB -0.274 68.615 68.868 0.034 0.000 0.867 151 T HN 0.397 nan 8.240 nan 0.000 0.454 152 T N 1.311 115.865 114.554 -0.000 0.000 2.777 152 T HA 0.020 4.370 4.350 -0.001 0.000 0.266 152 T C 1.601 176.168 174.700 -0.221 0.000 1.040 152 T CA 0.972 62.971 62.100 -0.170 0.000 1.141 152 T CB -0.519 68.217 68.868 -0.219 0.000 0.868 152 T HN 0.392 nan 8.240 nan 0.000 0.444 153 F N 1.027 120.921 119.950 -0.093 0.000 2.186 153 F HA -0.002 4.524 4.527 -0.001 0.000 0.299 153 F C 2.783 178.450 175.800 -0.223 0.000 1.090 153 F CA 0.748 58.673 58.000 -0.124 0.000 1.307 153 F CB -0.067 38.971 39.000 0.063 0.000 1.019 153 F HN -0.034 nan 8.300 nan 0.000 0.489 154 R N 0.220 120.773 120.500 0.089 0.000 2.090 154 R HA -0.133 4.207 4.340 -0.001 0.000 0.228 154 R C 2.053 178.230 176.300 -0.205 0.000 1.110 154 R CA 1.953 58.070 56.100 0.029 0.000 0.973 154 R CB -0.308 30.048 30.300 0.093 0.000 0.869 154 R HN 0.344 nan 8.270 nan 0.000 0.440 155 T N -4.748 109.668 114.554 -0.230 0.000 3.000 155 T HA 0.215 4.564 4.350 -0.001 0.000 0.248 155 T C 1.273 175.755 174.700 -0.362 0.000 1.034 155 T CA 0.493 62.441 62.100 -0.253 0.000 1.060 155 T CB 0.705 69.491 68.868 -0.136 0.000 0.983 155 T HN 0.353 nan 8.240 nan 0.000 0.482 156 G N 1.856 110.392 108.800 -0.438 0.000 2.153 156 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.252 156 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.252 156 G C 0.230 174.889 174.900 -0.401 0.000 0.994 156 G CA 0.802 45.628 45.100 -0.457 0.000 0.698 156 G HN 1.259 nan 8.290 nan 0.000 0.521 157 T N -4.542 109.797 114.554 -0.359 0.000 2.888 157 T HA 0.603 4.952 4.350 -0.001 0.000 0.288 157 T C 0.294 174.805 174.700 -0.315 0.000 1.063 157 T CA -0.549 61.382 62.100 -0.282 0.000 1.010 157 T CB 1.430 70.242 68.868 -0.093 0.000 1.214 157 T HN 0.321 nan 8.240 nan 0.000 0.533 158 W N 0.258 121.562 121.300 0.007 0.000 3.194 158 W HA 0.273 4.932 4.660 -0.001 0.000 0.408 158 W C 0.759 177.335 176.519 0.095 0.000 1.072 158 W CA -0.605 56.780 57.345 0.066 0.000 1.953 158 W CB 0.158 29.641 29.460 0.039 0.000 1.091 158 W HN 0.730 nan 8.180 nan 0.000 0.699 159 D N 0.868 121.396 120.400 0.214 0.000 2.190 159 D HA -0.210 4.430 4.640 -0.001 0.000 0.200 159 D C 2.186 178.553 176.300 0.111 0.000 0.992 159 D CA 1.621 55.702 54.000 0.135 0.000 0.854 159 D CB -0.398 40.438 40.800 0.061 0.000 0.936 159 D HN 0.200 nan 8.370 nan 0.000 0.462 160 A N -0.939 121.946 122.820 0.110 0.000 2.206 160 A HA -0.070 4.249 4.320 -0.001 0.000 0.211 160 A C 1.062 178.515 177.584 -0.219 0.000 1.158 160 A CA 0.592 52.590 52.037 -0.065 0.000 0.761 160 A CB -0.347 18.567 19.000 -0.144 0.000 0.801 160 A HN 0.266 nan 8.150 nan 0.000 0.473 161 Y N -0.194 120.185 120.300 0.132 0.000 2.453 161 Y HA 0.156 4.705 4.550 -0.001 0.000 0.247 161 Y C 0.858 176.782 175.900 0.041 0.000 1.124 161 Y CA -0.026 58.129 58.100 0.092 0.000 1.243 161 Y CB 0.200 38.736 38.460 0.127 0.000 1.213 161 Y HN 0.461 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.501 120.400 0.169 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.094 0.000 0.838 162 K CB 0.000 32.529 32.500 0.048 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543