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 2i45_1_B DATA FIRST_RESID 3 DATA SEQUENCE NETINLKQHL AAIKEYWQPE IINRHGFQFH LVKLLGDYGW HTXXYSDKVL DATA SEQUENCE FAVEGDXAVD FADGGSXTIR EGEXAVVPKS VSHRPRSENG CSLVLIELS 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.513 175.510 0.005 0.000 1.280 3 N CA 0.000 53.054 53.050 0.006 0.000 0.885 3 N CB 0.000 38.491 38.487 0.006 0.000 1.341 4 E N 1.470 121.673 120.200 0.006 0.000 2.494 4 E HA 0.101 4.450 4.350 -0.001 0.000 0.193 4 E C 0.318 176.907 176.600 -0.018 0.000 1.074 4 E CA 0.925 57.329 56.400 0.007 0.000 0.867 4 E CB -0.166 29.558 29.700 0.039 0.000 0.924 4 E HN 0.777 nan 8.360 nan 0.000 0.502 5 T N -1.895 112.639 114.554 -0.033 0.000 2.936 5 T HA 0.490 4.840 4.350 -0.001 0.000 0.282 5 T C 0.047 174.682 174.700 -0.110 0.000 1.003 5 T CA -0.899 61.158 62.100 -0.072 0.000 1.005 5 T CB 1.529 70.367 68.868 -0.050 0.000 1.097 5 T HN -0.093 nan 8.240 nan 0.000 0.532 6 I N 2.886 123.347 120.570 -0.181 0.000 2.448 6 I HA 0.308 4.478 4.170 -0.001 0.000 0.281 6 I C -0.070 175.954 176.117 -0.155 0.000 1.027 6 I CA -0.774 60.364 61.300 -0.269 0.000 1.111 6 I CB 1.134 38.843 38.000 -0.485 0.000 1.236 6 I HN 0.779 nan 8.210 nan 0.000 0.452 7 N N 6.440 125.129 118.700 -0.019 0.000 2.508 7 N HA 0.051 4.790 4.740 -0.001 0.000 0.253 7 N C 1.058 176.600 175.510 0.053 0.000 1.145 7 N CA -0.324 52.740 53.050 0.024 0.000 0.973 7 N CB 0.711 39.227 38.487 0.048 0.000 1.305 7 N HN 0.403 nan 8.380 nan 0.000 0.506 8 L N 3.605 124.815 121.223 -0.022 0.000 2.056 8 L HA -0.342 3.998 4.340 -0.001 0.000 0.237 8 L C 2.306 179.197 176.870 0.034 0.000 1.106 8 L CA 1.875 56.713 54.840 -0.004 0.000 0.829 8 L CB -0.923 41.148 42.059 0.020 0.000 0.924 8 L HN 0.512 nan 8.230 nan 0.000 0.447 9 K N -0.340 120.073 120.400 0.022 0.000 2.001 9 K HA -0.247 4.072 4.320 -0.001 0.000 0.214 9 K C 1.948 178.557 176.600 0.014 0.000 1.050 9 K CA 2.079 58.370 56.287 0.008 0.000 0.934 9 K CB -0.845 31.656 32.500 0.001 0.000 0.718 9 K HN 0.735 nan 8.250 nan 0.000 0.443 10 Q N 0.321 120.137 119.800 0.027 0.000 2.124 10 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 10 Q C 1.944 177.939 176.000 -0.009 0.000 0.977 10 Q CA 1.434 57.238 55.803 0.002 0.000 0.850 10 Q CB -0.414 28.319 28.738 -0.008 0.000 0.901 10 Q HN 0.485 nan 8.270 nan 0.000 0.429 11 H N -0.153 118.888 119.070 -0.048 0.000 2.353 11 H HA -0.102 4.454 4.556 -0.001 0.000 0.300 11 H C 2.062 177.356 175.328 -0.057 0.000 1.090 11 H CA 1.456 57.474 56.048 -0.051 0.000 1.327 11 H CB 0.320 30.050 29.762 -0.053 0.000 1.383 11 H HN 0.245 nan 8.280 nan 0.000 0.508 12 L N 0.635 121.893 121.223 0.058 0.000 1.988 12 L HA -0.063 4.277 4.340 -0.001 0.000 0.207 12 L C 2.877 179.717 176.870 -0.050 0.000 1.071 12 L CA 1.613 56.445 54.840 -0.013 0.000 0.744 12 L CB -1.347 40.690 42.059 -0.036 0.000 0.893 12 L HN 0.162 nan 8.230 nan 0.000 0.433 13 A N -0.489 122.303 122.820 -0.046 0.000 2.009 13 A HA -0.294 4.025 4.320 -0.001 0.000 0.222 13 A C 2.374 179.918 177.584 -0.067 0.000 1.175 13 A CA 2.111 54.114 52.037 -0.057 0.000 0.651 13 A CB -0.932 18.041 19.000 -0.045 0.000 0.815 13 A HN 0.448 nan 8.150 nan 0.000 0.459 14 A N -1.020 121.757 122.820 -0.073 0.000 2.119 14 A HA 0.267 4.587 4.320 -0.001 0.000 0.217 14 A C 1.033 178.571 177.584 -0.076 0.000 1.153 14 A CA 1.018 53.006 52.037 -0.082 0.000 0.692 14 A CB -0.453 18.480 19.000 -0.113 0.000 0.799 14 A HN 1.051 nan 8.150 nan 0.000 0.458 15 I N -2.145 118.376 120.570 -0.081 0.000 2.307 15 I HA 0.410 4.579 4.170 -0.001 0.000 0.289 15 I C 0.189 176.224 176.117 -0.138 0.000 1.021 15 I CA -0.180 61.063 61.300 -0.094 0.000 1.224 15 I CB 1.071 39.020 38.000 -0.085 0.000 1.376 15 I HN -0.064 nan 8.210 nan 0.000 0.470 16 K N 4.714 125.039 120.400 -0.126 0.000 2.478 16 K HA 0.294 4.614 4.320 -0.001 0.000 0.205 16 K C -0.183 176.319 176.600 -0.163 0.000 1.033 16 K CA -0.118 56.080 56.287 -0.148 0.000 1.091 16 K CB 0.450 32.901 32.500 -0.081 0.000 0.844 16 K HN 0.623 nan 8.250 nan 0.000 0.507 17 E N -0.983 119.115 120.200 -0.170 0.000 2.281 17 E HA 0.177 4.526 4.350 -0.001 0.000 0.257 17 E C -0.120 176.380 176.600 -0.167 0.000 0.971 17 E CA -0.478 55.871 56.400 -0.086 0.000 0.839 17 E CB 0.901 30.600 29.700 -0.002 0.000 1.238 17 E HN 0.036 nan 8.360 nan 0.000 0.412 18 Y N -1.165 119.180 120.300 0.075 0.000 2.581 18 Y HA 0.112 4.661 4.550 -0.001 0.000 0.271 18 Y C 0.449 176.325 175.900 -0.041 0.000 1.100 18 Y CA -0.061 58.072 58.100 0.055 0.000 1.281 18 Y CB 0.915 39.499 38.460 0.207 0.000 1.237 18 Y HN 0.398 nan 8.280 nan 0.000 0.514 19 W N 1.245 122.610 121.300 0.109 0.000 1.505 19 W HA 0.432 5.091 4.660 -0.001 0.000 0.300 19 W C -0.800 175.696 176.519 -0.039 0.000 0.826 19 W CA -0.502 56.834 57.345 -0.015 0.000 2.485 19 W CB 0.188 29.500 29.460 -0.247 0.000 2.163 19 W HN -0.204 nan 8.180 nan 0.000 0.518 20 Q N 2.493 122.341 119.800 0.081 0.000 2.700 20 Q HA 0.221 4.560 4.340 -0.001 0.000 0.249 20 Q C -2.188 173.820 176.000 0.013 0.000 1.033 20 Q CA -1.898 53.935 55.803 0.050 0.000 0.804 20 Q CB 1.551 30.317 28.738 0.046 0.000 1.164 20 Q HN -0.117 nan 8.270 nan 0.000 0.500 21 P HA -0.081 nan 4.420 nan 0.000 0.267 21 P C -0.566 176.737 177.300 0.004 0.000 1.205 21 P CA 0.131 63.252 63.100 0.036 0.000 0.765 21 P CB 0.949 32.723 31.700 0.125 0.000 0.828 22 E N 2.830 123.026 120.200 -0.006 0.000 2.266 22 E HA 0.380 4.730 4.350 -0.001 0.000 0.277 22 E C -0.761 175.805 176.600 -0.057 0.000 1.018 22 E CA -0.716 55.675 56.400 -0.014 0.000 0.840 22 E CB 0.565 30.279 29.700 0.023 0.000 1.082 22 E HN 0.378 nan 8.360 nan 0.000 0.395 23 I N 5.525 126.033 120.570 -0.104 0.000 2.406 23 I HA 0.338 4.508 4.170 -0.001 0.000 0.290 23 I C -0.493 175.594 176.117 -0.051 0.000 0.999 23 I CA -0.557 60.623 61.300 -0.199 0.000 1.124 23 I CB 1.454 39.261 38.000 -0.321 0.000 1.289 23 I HN 0.433 nan 8.210 nan 0.000 0.441 24 I N 5.523 126.112 120.570 0.033 0.000 2.474 24 I HA 0.383 4.553 4.170 -0.001 0.000 0.294 24 I C -0.512 175.722 176.117 0.195 0.000 1.005 24 I CA -0.633 60.720 61.300 0.088 0.000 1.113 24 I CB 1.738 39.751 38.000 0.022 0.000 1.289 24 I HN 0.534 nan 8.210 nan 0.000 0.436 25 N N 5.444 124.225 118.700 0.136 0.000 2.430 25 N HA 0.549 5.289 4.740 -0.001 0.000 0.292 25 N C -0.930 174.681 175.510 0.168 0.000 1.051 25 N CA -0.922 52.226 53.050 0.163 0.000 0.917 25 N CB 1.090 39.623 38.487 0.077 0.000 1.164 25 N HN 0.327 nan 8.380 nan 0.000 0.484 26 R N 2.056 122.713 120.500 0.261 0.000 2.631 26 R HA 0.247 4.586 4.340 -0.001 0.000 0.289 26 R C -0.377 176.098 176.300 0.292 0.000 1.303 26 R CA -0.627 55.607 56.100 0.222 0.000 0.989 26 R CB -0.083 30.430 30.300 0.355 0.000 1.208 26 R HN 0.915 nan 8.270 nan 0.000 0.461 27 H N 0.533 119.687 119.070 0.140 0.000 1.452 27 H HA -0.264 4.292 4.556 -0.001 0.000 0.090 27 H C 1.210 176.555 175.328 0.029 0.000 2.537 27 H CA 1.833 57.934 56.048 0.088 0.000 1.901 27 H CB -0.717 29.112 29.762 0.111 0.000 2.257 27 H HN 0.780 nan 8.280 nan 0.000 0.961 28 G N 0.158 108.995 108.800 0.062 0.000 3.452 28 G HA2 0.393 4.352 3.960 -0.001 0.000 0.258 28 G HA3 0.393 4.352 3.960 -0.001 0.000 0.258 28 G C -0.998 173.547 174.900 -0.591 0.000 1.305 28 G CA 0.180 45.135 45.100 -0.242 0.000 1.514 28 G HN 0.226 nan 8.290 nan 0.000 0.593 29 F N -1.470 118.496 119.950 0.027 0.000 2.591 29 F HA 0.460 4.987 4.527 -0.001 0.000 0.309 29 F C -0.123 175.586 175.800 -0.151 0.000 1.098 29 F CA -1.118 56.804 58.000 -0.130 0.000 0.937 29 F CB 2.469 41.340 39.000 -0.215 0.000 1.250 29 F HN -0.002 nan 8.300 nan 0.000 0.447 30 Q N 2.495 122.268 119.800 -0.046 0.000 2.333 30 Q HA 0.643 4.982 4.340 -0.001 0.000 0.267 30 Q C -1.877 174.025 176.000 -0.165 0.000 1.012 30 Q CA -0.539 55.260 55.803 -0.006 0.000 0.824 30 Q CB 1.447 30.244 28.738 0.099 0.000 1.290 30 Q HN 0.574 nan 8.270 nan 0.000 0.449 31 F N 2.293 122.322 119.950 0.133 0.000 2.467 31 F HA 0.407 4.934 4.527 -0.000 0.000 0.336 31 F C 0.043 175.891 175.800 0.079 0.000 1.123 31 F CA -0.798 57.273 58.000 0.119 0.000 0.964 31 F CB 1.405 40.419 39.000 0.023 0.000 1.136 31 F HN 0.435 nan 8.300 nan 0.000 0.447 32 H N 4.741 123.899 119.070 0.146 0.000 2.476 32 H HA 0.519 5.074 4.556 -0.001 0.000 0.328 32 H C -0.840 174.529 175.328 0.068 0.000 1.073 32 H CA -0.703 55.396 56.048 0.084 0.000 1.229 32 H CB 1.853 31.640 29.762 0.043 0.000 1.432 32 H HN 0.450 nan 8.280 nan 0.000 0.477 33 L N 4.187 125.477 121.223 0.111 0.000 2.333 33 L HA 0.553 4.892 4.340 -0.001 0.000 0.280 33 L C -0.501 176.372 176.870 0.005 0.000 1.004 33 L CA -0.856 54.014 54.840 0.049 0.000 0.820 33 L CB 1.649 43.728 42.059 0.032 0.000 1.247 33 L HN 0.267 nan 8.230 nan 0.000 0.416 34 V N 1.353 121.240 119.914 -0.046 0.000 3.178 34 V HA 0.509 4.629 4.120 -0.001 0.000 0.302 34 V C -0.756 175.227 176.094 -0.185 0.000 1.262 34 V CA -1.083 61.153 62.300 -0.107 0.000 1.030 34 V CB 2.439 34.190 31.823 -0.121 0.000 1.074 34 V HN 0.605 nan 8.190 nan 0.000 0.438 35 K N 1.744 121.990 120.400 -0.256 0.000 2.259 35 K HA 0.790 5.109 4.320 -0.001 0.000 0.252 35 K C -1.830 174.575 176.600 -0.326 0.000 0.936 35 K CA -0.831 55.297 56.287 -0.266 0.000 0.810 35 K CB 2.223 34.489 32.500 -0.389 0.000 1.143 35 K HN 0.313 nan 8.250 nan 0.000 0.427 36 L N 3.033 124.072 121.223 -0.307 0.000 2.346 36 L HA 0.564 4.904 4.340 -0.001 0.000 0.276 36 L C -1.207 175.568 176.870 -0.159 0.000 1.006 36 L CA -0.744 53.724 54.840 -0.620 0.000 0.817 36 L CB 1.519 43.251 42.059 -0.546 0.000 1.272 36 L HN 0.476 nan 8.230 nan 0.000 0.421 37 L N 1.826 123.029 121.223 -0.033 0.000 2.466 37 L HA 0.832 5.172 4.340 -0.001 0.000 0.258 37 L C 0.529 177.595 176.870 0.326 0.000 0.973 37 L CA 0.628 55.483 54.840 0.024 0.000 0.826 37 L CB 1.760 43.565 42.059 -0.423 0.000 1.372 37 L HN 0.733 nan 8.230 nan 0.000 0.409 38 G N 2.915 111.804 108.800 0.147 0.000 2.661 38 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.327 38 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.327 38 G C -0.459 174.573 174.900 0.219 0.000 1.320 38 G CA 0.756 45.921 45.100 0.108 0.000 0.997 38 G HN 1.239 nan 8.290 nan 0.000 0.543 39 D N -2.481 117.938 120.400 0.033 0.000 2.677 39 D HA 0.436 5.075 4.640 -0.001 0.000 0.298 39 D C -1.128 174.888 176.300 -0.473 0.000 1.250 39 D CA -0.689 53.292 54.000 -0.032 0.000 0.888 39 D CB 1.010 41.784 40.800 -0.043 0.000 1.397 39 D HN 0.394 nan 8.370 nan 0.000 0.461 40 Y N -0.153 119.793 120.300 -0.589 0.000 2.715 40 Y HA 0.445 4.994 4.550 -0.001 0.000 0.255 40 Y C 1.104 176.774 175.900 -0.383 0.000 1.139 40 Y CA 0.735 58.495 58.100 -0.568 0.000 1.151 40 Y CB 0.920 38.928 38.460 -0.753 0.000 1.201 40 Y HN 0.947 nan 8.280 nan 0.000 0.556 41 G N -0.081 108.579 108.800 -0.234 0.000 2.584 41 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.229 41 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.229 41 G C -0.752 173.933 174.900 -0.359 0.000 1.320 41 G CA -0.704 44.251 45.100 -0.242 0.000 0.891 41 G HN 0.183 nan 8.290 nan 0.000 0.573 42 W N 0.877 122.034 121.300 -0.239 0.000 2.376 42 W HA 0.726 5.386 4.660 -0.001 0.000 0.322 42 W C 0.540 176.823 176.519 -0.393 0.000 1.160 42 W CA 0.081 57.307 57.345 -0.198 0.000 1.218 42 W CB 1.098 30.489 29.460 -0.115 0.000 1.205 42 W HN 0.751 nan 8.180 nan 0.000 0.559 43 H N -0.942 118.069 119.070 -0.099 0.000 2.834 43 H HA 0.549 5.104 4.556 -0.001 0.000 0.369 43 H C 0.374 175.598 175.328 -0.173 0.000 1.174 43 H CA -1.038 54.931 56.048 -0.131 0.000 1.165 43 H CB 1.178 30.819 29.762 -0.203 0.000 1.820 43 H HN 0.284 nan 8.280 nan 0.000 0.558 48 S N 0.872 116.587 115.700 0.025 0.000 2.636 48 S HA 0.574 5.044 4.470 -0.001 0.000 0.268 48 S C -2.402 172.207 174.600 0.014 0.000 1.159 48 S CA -0.108 58.101 58.200 0.015 0.000 0.815 48 S CB 1.707 64.909 63.200 0.004 0.000 1.130 48 S HN 0.924 nan 8.310 nan 0.000 0.471 49 D N 0.948 121.355 120.400 0.011 0.000 2.329 49 D HA 0.568 5.207 4.640 -0.001 0.000 0.246 49 D C -0.534 175.766 176.300 -0.000 0.000 1.111 49 D CA 0.002 54.008 54.000 0.010 0.000 0.941 49 D CB 0.753 41.561 40.800 0.013 0.000 1.169 49 D HN 0.486 nan 8.370 nan 0.000 0.441 50 K N 0.067 120.460 120.400 -0.012 0.000 2.427 50 K HA 0.543 4.862 4.320 -0.001 0.000 0.252 50 K C -1.046 175.546 176.600 -0.012 0.000 0.931 50 K CA -0.804 55.468 56.287 -0.026 0.000 0.793 50 K CB 2.488 34.954 32.500 -0.057 0.000 1.211 50 K HN 0.051 nan 8.250 nan 0.000 0.426 51 V N 3.678 123.590 119.914 -0.004 0.000 2.612 51 V HA 0.475 4.595 4.120 -0.001 0.000 0.301 51 V C -0.490 175.626 176.094 0.037 0.000 1.046 51 V CA -0.852 61.457 62.300 0.016 0.000 0.946 51 V CB 1.265 33.092 31.823 0.007 0.000 1.003 51 V HN 0.538 nan 8.190 nan 0.000 0.459 52 L N 4.350 125.613 121.223 0.067 0.000 2.385 52 L HA 0.587 4.926 4.340 -0.001 0.000 0.273 52 L C -1.259 175.720 176.870 0.181 0.000 0.990 52 L CA -0.332 54.557 54.840 0.083 0.000 0.821 52 L CB 1.927 44.005 42.059 0.033 0.000 1.279 52 L HN 0.641 nan 8.230 nan 0.000 0.412 53 F N 2.739 122.685 119.950 -0.007 0.000 2.539 53 F HA 0.685 5.211 4.527 -0.001 0.000 0.318 53 F C -0.355 175.438 175.800 -0.012 0.000 1.135 53 F CA -1.019 56.977 58.000 -0.006 0.000 0.915 53 F CB 1.739 40.739 39.000 0.000 0.000 1.176 53 F HN 0.462 nan 8.300 nan 0.000 0.440 54 A N 6.203 128.761 122.820 -0.437 0.000 2.650 54 A HA 0.509 4.828 4.320 -0.001 0.000 0.320 54 A C 0.596 177.724 177.584 -0.759 0.000 1.466 54 A CA -0.253 51.528 52.037 -0.428 0.000 1.099 54 A CB -0.478 18.403 19.000 -0.198 0.000 1.136 54 A HN 0.785 nan 8.150 nan 0.000 0.532 55 V N 1.705 121.122 119.914 -0.828 0.000 2.261 55 V HA -0.108 4.011 4.120 -0.001 0.000 0.246 55 V C 1.143 177.018 176.094 -0.365 0.000 1.047 55 V CA 2.169 64.028 62.300 -0.734 0.000 1.015 55 V CB -0.502 31.077 31.823 -0.405 0.000 0.642 55 V HN 0.880 nan 8.190 nan 0.000 0.446 56 E N -1.523 118.529 120.200 -0.247 0.000 2.308 56 E HA 0.487 4.836 4.350 -0.001 0.000 0.275 56 E C -0.232 176.299 176.600 -0.115 0.000 0.890 56 E CA 0.190 56.504 56.400 -0.145 0.000 0.754 56 E CB 1.904 31.542 29.700 -0.103 0.000 1.207 56 E HN 0.481 nan 8.360 nan 0.000 0.426 57 G N 3.069 111.820 108.800 -0.081 0.000 2.814 57 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.677 57 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.677 57 G C -0.848 174.014 174.900 -0.062 0.000 1.429 57 G CA -0.155 44.911 45.100 -0.057 0.000 0.868 57 G HN 0.614 nan 8.290 nan 0.000 0.553 61 V N 2.091 121.949 119.914 -0.093 0.000 2.524 61 V HA 0.394 4.513 4.120 -0.001 0.000 0.297 61 V C -1.321 174.576 176.094 -0.329 0.000 1.035 61 V CA -0.798 61.354 62.300 -0.247 0.000 0.867 61 V CB 1.764 33.378 31.823 -0.349 0.000 1.004 61 V HN 0.842 nan 8.190 nan 0.000 0.426 62 D N 4.045 124.240 120.400 -0.340 0.000 2.350 62 D HA 0.466 5.106 4.640 -0.001 0.000 0.249 62 D C -0.407 175.707 176.300 -0.310 0.000 1.119 62 D CA 0.408 54.268 54.000 -0.234 0.000 0.886 62 D CB 1.215 41.845 40.800 -0.283 0.000 1.195 62 D HN 0.261 nan 8.370 nan 0.000 0.437 63 F N -0.061 120.046 119.950 0.263 0.000 2.497 63 F HA 0.419 4.946 4.527 -0.000 0.000 0.331 63 F C 1.518 177.603 175.800 0.475 0.000 1.060 63 F CA -1.072 57.167 58.000 0.399 0.000 0.989 63 F CB 1.069 40.207 39.000 0.230 0.000 1.245 63 F HN 0.351 nan 8.300 nan 0.000 0.486 64 A N 0.185 123.345 122.820 0.567 0.000 2.121 64 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 64 A C 1.448 179.108 177.584 0.127 0.000 1.154 64 A CA 1.676 53.809 52.037 0.160 0.000 0.679 64 A CB -0.915 18.115 19.000 0.051 0.000 0.795 64 A HN 0.768 nan 8.150 nan 0.000 0.458 65 D N -2.748 117.773 120.400 0.201 0.000 2.328 65 D HA 0.318 4.958 4.640 -0.001 0.000 0.221 65 D C 1.129 177.509 176.300 0.134 0.000 1.072 65 D CA 0.909 54.981 54.000 0.120 0.000 0.850 65 D CB -0.246 40.601 40.800 0.078 0.000 0.922 65 D HN 0.598 nan 8.370 nan 0.000 0.516 66 G N -0.631 108.290 108.800 0.202 0.000 2.317 66 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.227 66 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.227 66 G C 0.787 175.808 174.900 0.202 0.000 1.042 66 G CA -0.024 45.183 45.100 0.180 0.000 0.623 66 G HN 0.800 nan 8.290 nan 0.000 0.509 67 G N 0.314 109.243 108.800 0.215 0.000 2.559 67 G HA2 0.528 4.487 3.960 -0.001 0.000 0.235 67 G HA3 0.528 4.487 3.960 -0.001 0.000 0.235 67 G C 0.236 175.354 174.900 0.364 0.000 1.266 67 G CA 1.642 46.882 45.100 0.232 0.000 0.847 67 G HN 1.543 nan 8.290 nan 0.000 0.583 71 I N 3.558 124.144 120.570 0.027 0.000 2.390 71 I HA 0.426 4.595 4.170 -0.001 0.000 0.283 71 I C 0.435 176.555 176.117 0.005 0.000 1.016 71 I CA -0.798 60.517 61.300 0.025 0.000 1.151 71 I CB 1.146 39.159 38.000 0.022 0.000 1.293 71 I HN 0.325 nan 8.210 nan 0.000 0.458 72 R N 3.605 124.112 120.500 0.012 0.000 2.532 72 R HA 0.304 4.644 4.340 -0.001 0.000 0.272 72 R C 0.006 176.296 176.300 -0.018 0.000 1.032 72 R CA -0.955 55.143 56.100 -0.003 0.000 1.089 72 R CB 1.012 31.317 30.300 0.007 0.000 1.098 72 R HN 0.503 nan 8.270 nan 0.000 0.526 73 E N 0.586 120.762 120.200 -0.041 0.000 3.250 73 E HA -0.175 4.174 4.350 -0.001 0.000 0.244 73 E C 0.398 176.987 176.600 -0.018 0.000 0.931 73 E CA 1.384 57.743 56.400 -0.067 0.000 0.954 73 E CB -0.229 29.439 29.700 -0.053 0.000 0.894 73 E HN 0.832 nan 8.360 nan 0.000 0.560 74 G N 3.360 112.152 108.800 -0.013 0.000 2.192 74 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.193 74 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.193 74 G C -0.052 175.031 174.900 0.305 0.000 0.999 74 G CA 0.074 45.278 45.100 0.173 0.000 0.659 74 G HN 0.559 nan 8.290 nan 0.000 0.503 78 V N 0.040 119.984 119.914 0.050 0.000 2.638 78 V HA 0.760 4.880 4.120 -0.001 0.000 0.306 78 V C -1.359 174.762 176.094 0.045 0.000 1.052 78 V CA -0.521 61.799 62.300 0.033 0.000 0.885 78 V CB 1.597 33.431 31.823 0.018 0.000 0.999 78 V HN 1.226 nan 8.190 nan 0.000 0.424 79 V N 9.296 129.214 119.914 0.007 0.000 2.318 79 V HA 0.471 4.591 4.120 -0.001 0.000 0.271 79 V C -2.021 174.069 176.094 -0.007 0.000 1.030 79 V CA -1.485 60.809 62.300 -0.009 0.000 0.844 79 V CB 1.414 33.096 31.823 -0.236 0.000 1.015 79 V HN 0.900 nan 8.190 nan 0.000 0.460 80 P HA 0.282 nan 4.420 nan 0.000 0.274 80 P C -0.041 177.293 177.300 0.056 0.000 1.231 80 P CA -0.253 62.866 63.100 0.032 0.000 0.790 80 P CB 0.529 32.243 31.700 0.024 0.000 0.951 81 K N 0.443 120.873 120.400 0.050 0.000 2.380 81 K HA 0.239 4.558 4.320 -0.001 0.000 0.267 81 K C 0.872 177.527 176.600 0.092 0.000 0.990 81 K CA 0.420 56.749 56.287 0.071 0.000 0.946 81 K CB -1.447 31.083 32.500 0.050 0.000 0.937 81 K HN 0.572 nan 8.250 nan 0.000 0.491 82 S N -2.488 113.284 115.700 0.121 0.000 3.748 82 S HA -0.113 4.356 4.470 -0.001 0.000 0.329 82 S C -0.240 174.444 174.600 0.141 0.000 1.104 82 S CA 0.365 58.635 58.200 0.116 0.000 0.954 82 S CB -2.224 61.022 63.200 0.076 0.000 0.910 82 S HN 1.215 nan 8.310 nan 0.000 0.494 83 V N 2.067 122.110 119.914 0.215 0.000 2.482 83 V HA 0.605 4.725 4.120 -0.001 0.000 0.295 83 V C 0.363 176.713 176.094 0.427 0.000 1.026 83 V CA -0.083 62.389 62.300 0.287 0.000 0.856 83 V CB 1.919 33.913 31.823 0.284 0.000 1.001 83 V HN 0.632 nan 8.190 nan 0.000 0.424 84 S N 6.800 122.719 115.700 0.365 0.000 2.531 84 S HA 0.464 4.934 4.470 -0.001 0.000 0.279 84 S C -0.343 174.628 174.600 0.619 0.000 1.305 84 S CA -0.180 58.260 58.200 0.399 0.000 1.058 84 S CB 0.091 63.428 63.200 0.229 0.000 0.899 84 S HN 0.969 nan 8.310 nan 0.000 0.493 85 H N 2.068 121.396 119.070 0.429 0.000 3.008 85 H HA 0.510 5.065 4.556 -0.001 0.000 0.354 85 H C -1.061 174.216 175.328 -0.085 0.000 1.252 85 H CA -1.230 54.894 56.048 0.128 0.000 1.117 85 H CB 1.081 30.708 29.762 -0.224 0.000 1.857 85 H HN 0.745 nan 8.280 nan 0.000 0.547 86 R N 1.930 122.110 120.500 -0.532 0.000 2.415 86 R HA 0.336 4.676 4.340 -0.001 0.000 0.292 86 R C -3.015 173.109 176.300 -0.293 0.000 1.295 86 R CA -1.666 54.035 56.100 -0.666 0.000 1.137 86 R CB 1.226 30.630 30.300 -1.493 0.000 1.135 86 R HN 0.341 nan 8.270 nan 0.000 0.560 87 P HA 0.174 nan 4.420 nan 0.000 0.275 87 P C -1.179 176.199 177.300 0.130 0.000 1.228 87 P CA -0.244 62.882 63.100 0.042 0.000 0.786 87 P CB 1.045 32.798 31.700 0.089 0.000 0.927 88 R N 0.704 121.261 120.500 0.094 0.000 2.825 88 R HA 0.481 4.821 4.340 -0.001 0.000 0.274 88 R C -2.229 174.110 176.300 0.066 0.000 1.026 88 R CA -0.481 55.705 56.100 0.144 0.000 0.867 88 R CB 0.871 31.193 30.300 0.037 0.000 1.268 88 R HN 0.457 nan 8.270 nan 0.000 0.491 89 S N 0.992 116.741 115.700 0.082 0.000 2.689 89 S HA 0.168 4.638 4.470 -0.001 0.000 0.274 89 S C 0.214 174.828 174.600 0.024 0.000 1.176 89 S CA -0.397 57.819 58.200 0.027 0.000 1.014 89 S CB 1.768 64.965 63.200 -0.005 0.000 1.071 89 S HN 0.707 nan 8.310 nan 0.000 0.478 90 E N 3.687 123.892 120.200 0.008 0.000 2.031 90 E HA 0.027 4.377 4.350 -0.001 0.000 0.193 90 E C 0.836 177.435 176.600 -0.001 0.000 0.994 90 E CA 1.738 58.140 56.400 0.003 0.000 0.800 90 E CB 0.108 29.808 29.700 0.000 0.000 0.752 90 E HN 0.674 nan 8.360 nan 0.000 0.447 91 N N -0.435 118.264 118.700 -0.001 0.000 2.235 91 N HA 0.228 4.967 4.740 -0.001 0.000 0.231 91 N C -0.717 174.800 175.510 0.011 0.000 1.177 91 N CA 0.712 53.763 53.050 0.001 0.000 0.874 91 N CB 1.470 39.959 38.487 0.003 0.000 1.097 91 N HN 0.216 nan 8.380 nan 0.000 0.518 92 G N 0.939 109.745 108.800 0.010 0.000 2.911 92 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.686 92 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.686 92 G C -1.097 173.811 174.900 0.014 0.000 1.136 92 G CA -0.771 44.354 45.100 0.042 0.000 0.764 92 G HN 0.270 nan 8.290 nan 0.000 0.626 93 C N 2.345 121.639 119.300 -0.009 0.000 2.608 93 C HA 0.824 5.283 4.460 -0.001 0.000 0.325 93 C C 0.413 175.342 174.990 -0.101 0.000 1.147 93 C CA -0.038 58.939 59.018 -0.068 0.000 1.359 93 C CB 1.166 28.849 27.740 -0.094 0.000 1.912 93 C HN 1.250 nan 8.230 nan 0.000 0.466 94 S N 4.258 119.885 115.700 -0.121 0.000 2.480 94 S HA 0.743 5.212 4.470 -0.001 0.000 0.286 94 S C -0.722 173.773 174.600 -0.174 0.000 1.180 94 S CA -0.445 57.668 58.200 -0.145 0.000 1.075 94 S CB 1.270 64.391 63.200 -0.132 0.000 0.996 94 S HN 0.819 nan 8.310 nan 0.000 0.487 95 L N 3.549 124.683 121.223 -0.149 0.000 2.455 95 L HA 0.695 5.035 4.340 -0.001 0.000 0.264 95 L C -1.436 175.403 176.870 -0.051 0.000 0.968 95 L CA -0.572 54.188 54.840 -0.134 0.000 0.827 95 L CB 1.679 43.663 42.059 -0.124 0.000 1.317 95 L HN 0.404 nan 8.230 nan 0.000 0.407 96 V N 5.403 125.322 119.914 0.009 0.000 2.407 96 V HA 0.461 4.580 4.120 -0.001 0.000 0.278 96 V C 0.030 176.204 176.094 0.133 0.000 1.037 96 V CA -0.377 61.998 62.300 0.124 0.000 0.900 96 V CB 1.245 33.210 31.823 0.236 0.000 0.983 96 V HN 0.653 nan 8.190 nan 0.000 0.459 97 L N 5.808 127.107 121.223 0.126 0.000 2.343 97 L HA 0.617 4.957 4.340 -0.001 0.000 0.275 97 L C -0.437 176.476 176.870 0.071 0.000 1.056 97 L CA 0.201 55.082 54.840 0.069 0.000 0.804 97 L CB 1.580 43.625 42.059 -0.023 0.000 1.203 97 L HN 0.485 nan 8.230 nan 0.000 0.440 98 I N 1.989 122.549 120.570 -0.016 0.000 2.582 98 I HA 0.472 4.642 4.170 -0.001 0.000 0.292 98 I C -0.761 175.312 176.117 -0.072 0.000 1.066 98 I CA -0.292 60.920 61.300 -0.146 0.000 1.053 98 I CB 1.971 39.842 38.000 -0.215 0.000 1.241 98 I HN 0.636 nan 8.210 nan 0.000 0.421 99 E N 5.104 125.277 120.200 -0.045 0.000 2.408 99 E HA 0.589 4.938 4.350 -0.001 0.000 0.275 99 E C -1.224 175.433 176.600 0.096 0.000 0.935 99 E CA -1.114 55.307 56.400 0.035 0.000 0.775 99 E CB 2.219 31.918 29.700 -0.002 0.000 1.277 99 E HN 0.293 nan 8.360 nan 0.000 0.455 100 L N 1.058 122.279 121.223 -0.002 0.000 2.461 100 L HA 0.430 4.770 4.340 -0.001 0.000 0.259 100 L C 0.066 176.870 176.870 -0.110 0.000 1.248 100 L CA 0.938 55.661 54.840 -0.196 0.000 0.823 100 L CB 0.535 42.478 42.059 -0.193 0.000 1.111 100 L HN 0.943 nan 8.230 nan 0.000 0.516 101 S N 0.000 115.619 115.700 -0.134 0.000 2.498 101 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 101 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 101 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 101 S HN 0.000 nan 8.310 nan 0.000 0.517