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 1kz9_1_C DATA FIRST_RESID 11 DATA SEQUENCE SDLKGPELRI LIVHARWNLQ AIEPLVKGAV ETMIEKHDVK LENIDIESVP DATA SEQUENCE GSWELPQGIR ASIARNTYDA VIGIGVLIKG STMHFEYISE AVVHGLMRVG DATA SEQUENCE LDSGVPVIFG LLTVLNEEQA LYRAGLNGGH NHGNDWGSAA VEMGLKALY 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.656 174.600 0.093 0.000 1.055 11 S CA 0.000 58.258 58.200 0.097 0.000 1.107 11 S CB 0.000 63.297 63.200 0.162 0.000 0.593 12 D N 3.931 124.377 120.400 0.077 0.000 2.501 12 D HA 0.343 4.983 4.640 -0.000 0.000 0.226 12 D C -0.014 176.339 176.300 0.088 0.000 1.198 12 D CA -0.057 53.975 54.000 0.053 0.000 0.830 12 D CB 0.189 41.008 40.800 0.031 0.000 1.014 12 D HN 0.579 nan 8.370 nan 0.000 0.496 13 L N 1.143 122.461 121.223 0.158 0.000 2.367 13 L HA 0.303 4.643 4.340 -0.000 0.000 0.275 13 L C 0.476 177.490 176.870 0.240 0.000 1.129 13 L CA -0.130 54.813 54.840 0.173 0.000 0.839 13 L CB 0.687 42.832 42.059 0.143 0.000 1.133 13 L HN -0.194 nan 8.230 nan 0.000 0.453 14 K N 2.413 122.906 120.400 0.156 0.000 2.270 14 K HA 0.593 4.913 4.320 -0.000 0.000 0.255 14 K C 0.054 176.733 176.600 0.132 0.000 0.936 14 K CA -0.528 55.846 56.287 0.145 0.000 0.809 14 K CB 2.121 34.675 32.500 0.091 0.000 1.131 14 K HN 0.727 nan 8.250 nan 0.000 0.427 15 G N 3.195 112.071 108.800 0.127 0.000 4.566 15 G HA2 0.196 4.156 3.960 -0.000 0.000 0.307 15 G HA3 0.196 4.156 3.960 -0.000 0.000 0.307 15 G C -1.654 173.302 174.900 0.093 0.000 1.383 15 G CA -0.863 44.301 45.100 0.106 0.000 0.910 15 G HN 0.249 nan 8.290 nan 0.000 0.538 16 P HA -0.023 nan 4.420 nan 0.000 0.233 16 P C 0.659 178.000 177.300 0.068 0.000 1.167 16 P CA 0.856 63.998 63.100 0.071 0.000 0.770 16 P CB 0.743 32.480 31.700 0.060 0.000 0.837 17 E N -0.716 119.533 120.200 0.082 0.000 2.481 17 E HA 0.186 4.536 4.350 -0.000 0.000 0.198 17 E C 0.481 177.118 176.600 0.062 0.000 1.027 17 E CA -0.304 56.142 56.400 0.076 0.000 0.900 17 E CB 0.188 29.951 29.700 0.106 0.000 0.993 17 E HN 0.313 nan 8.360 nan 0.000 0.482 18 L N 1.544 122.802 121.223 0.058 0.000 2.371 18 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 18 L C 0.200 177.104 176.870 0.058 0.000 1.124 18 L CA -0.048 54.817 54.840 0.042 0.000 0.816 18 L CB 0.673 42.751 42.059 0.032 0.000 1.129 18 L HN -0.158 nan 8.230 nan 0.000 0.448 19 R N 3.945 124.487 120.500 0.071 0.000 2.288 19 R HA 0.536 4.876 4.340 -0.000 0.000 0.326 19 R C -0.921 175.501 176.300 0.204 0.000 0.959 19 R CA -0.486 55.690 56.100 0.127 0.000 0.834 19 R CB 1.261 31.613 30.300 0.087 0.000 1.157 19 R HN 0.372 nan 8.270 nan 0.000 0.470 20 I N 3.870 124.537 120.570 0.162 0.000 2.525 20 I HA 0.362 4.532 4.170 -0.000 0.000 0.301 20 I C -0.435 175.677 176.117 -0.008 0.000 0.992 20 I CA -1.120 60.231 61.300 0.085 0.000 1.162 20 I CB 1.554 39.578 38.000 0.039 0.000 1.332 20 I HN 0.409 nan 8.210 nan 0.000 0.458 21 L N 6.975 128.052 121.223 -0.244 0.000 2.346 21 L HA 0.637 4.977 4.340 -0.000 0.000 0.276 21 L C -1.008 175.711 176.870 -0.251 0.000 1.006 21 L CA -0.112 54.425 54.840 -0.504 0.000 0.817 21 L CB 1.387 42.705 42.059 -1.236 0.000 1.272 21 L HN 0.400 nan 8.230 nan 0.000 0.421 22 I N 5.646 126.121 120.570 -0.159 0.000 2.418 22 I HA 0.463 4.633 4.170 -0.000 0.000 0.287 22 I C -1.046 175.033 176.117 -0.063 0.000 1.008 22 I CA -0.821 60.443 61.300 -0.061 0.000 1.104 22 I CB 2.019 40.039 38.000 0.033 0.000 1.264 22 I HN 0.294 nan 8.210 nan 0.000 0.438 23 V N 5.862 125.734 119.914 -0.070 0.000 2.409 23 V HA 0.436 4.555 4.120 -0.000 0.000 0.291 23 V C -0.717 175.360 176.094 -0.027 0.000 1.020 23 V CA -0.617 61.623 62.300 -0.100 0.000 0.848 23 V CB 1.360 33.113 31.823 -0.115 0.000 0.990 23 V HN 0.848 nan 8.190 nan 0.000 0.430 24 H N 2.517 121.576 119.070 -0.017 0.000 2.821 24 H HA 0.906 5.462 4.556 -0.000 0.000 0.373 24 H C -0.289 175.056 175.328 0.029 0.000 1.165 24 H CA -0.394 55.656 56.048 0.004 0.000 1.154 24 H CB 1.587 31.363 29.762 0.023 0.000 1.765 24 H HN 0.768 nan 8.280 nan 0.000 0.549 25 A N 1.775 124.732 122.820 0.229 0.000 2.287 25 A HA 0.391 4.711 4.320 -0.000 0.000 0.273 25 A C 0.767 178.550 177.584 0.332 0.000 1.091 25 A CA -0.772 51.389 52.037 0.207 0.000 0.817 25 A CB 0.466 19.585 19.000 0.198 0.000 1.069 25 A HN 0.901 nan 8.150 nan 0.000 0.492 26 R N -0.599 120.055 120.500 0.257 0.000 2.334 26 R HA 0.025 4.365 4.340 -0.000 0.000 0.212 26 R C -0.457 175.960 176.300 0.195 0.000 0.897 26 R CA -0.243 55.994 56.100 0.229 0.000 1.056 26 R CB 0.239 30.639 30.300 0.168 0.000 1.046 26 R HN 0.766 nan 8.270 nan 0.000 0.513 27 W N 2.569 123.923 121.300 0.091 0.000 2.251 27 W HA -0.003 4.656 4.660 -0.000 0.000 0.327 27 W C 0.229 176.788 176.519 0.066 0.000 1.361 27 W CA 0.751 58.141 57.345 0.075 0.000 1.234 27 W CB 0.131 29.642 29.460 0.084 0.000 1.212 27 W HN 0.227 nan 8.180 nan 0.000 0.557 28 N N 4.651 122.925 118.700 -0.709 0.000 2.753 28 N HA -0.252 4.488 4.740 -0.000 0.000 0.252 28 N C 0.660 176.040 175.510 -0.217 0.000 1.071 28 N CA 0.273 52.959 53.050 -0.607 0.000 0.690 28 N CB -0.797 37.373 38.487 -0.529 0.000 0.906 28 N HN 0.653 nan 8.380 nan 0.000 0.552 29 L N 0.105 121.220 121.223 -0.180 0.000 2.265 29 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 29 L C 2.492 179.302 176.870 -0.101 0.000 1.117 29 L CA 1.427 56.206 54.840 -0.102 0.000 0.782 29 L CB -0.334 41.678 42.059 -0.078 0.000 0.914 29 L HN 0.575 nan 8.230 nan 0.000 0.441 30 Q N 0.249 119.976 119.800 -0.121 0.000 2.234 30 Q HA -0.231 4.108 4.340 -0.000 0.000 0.206 30 Q C 2.035 177.992 176.000 -0.072 0.000 0.980 30 Q CA 1.845 57.592 55.803 -0.093 0.000 0.869 30 Q CB 0.090 28.768 28.738 -0.100 0.000 0.912 30 Q HN 0.550 nan 8.270 nan 0.000 0.436 31 A N -0.215 122.566 122.820 -0.066 0.000 1.993 31 A HA 0.075 4.394 4.320 -0.000 0.000 0.207 31 A C 1.803 179.367 177.584 -0.032 0.000 1.224 31 A CA -0.009 52.006 52.037 -0.037 0.000 0.749 31 A CB 0.008 19.004 19.000 -0.005 0.000 0.884 31 A HN 0.337 nan 8.150 nan 0.000 0.467 32 I N 0.883 121.432 120.570 -0.036 0.000 2.127 32 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 32 I C 2.295 178.343 176.117 -0.116 0.000 1.075 32 I CA 1.707 62.973 61.300 -0.056 0.000 1.334 32 I CB -1.544 36.407 38.000 -0.081 0.000 1.040 32 I HN 0.459 nan 8.210 nan 0.000 0.405 33 E N 0.551 120.675 120.200 -0.127 0.000 2.048 33 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 33 E C -0.296 176.249 176.600 -0.092 0.000 1.021 33 E CA 1.892 58.219 56.400 -0.122 0.000 0.825 33 E CB -1.187 28.459 29.700 -0.090 0.000 0.756 33 E HN 0.387 nan 8.360 nan 0.000 0.454 34 P HA -0.194 nan 4.420 nan 0.000 0.216 34 P C 1.289 178.531 177.300 -0.097 0.000 1.153 34 P CA 1.243 64.292 63.100 -0.084 0.000 0.858 34 P CB -0.017 31.632 31.700 -0.085 0.000 0.789 35 L N -1.354 119.819 121.223 -0.083 0.000 1.994 35 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 35 L C 2.404 179.264 176.870 -0.016 0.000 1.071 35 L CA 1.429 56.227 54.840 -0.070 0.000 0.745 35 L CB -1.239 40.851 42.059 0.051 0.000 0.892 35 L HN -0.141 nan 8.230 nan 0.000 0.431 36 V N 0.104 120.007 119.914 -0.019 0.000 2.407 36 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 36 V C 2.567 178.655 176.094 -0.009 0.000 1.055 36 V CA 1.901 64.197 62.300 -0.006 0.000 1.049 36 V CB -0.539 31.224 31.823 -0.099 0.000 0.662 36 V HN 0.433 nan 8.190 nan 0.000 0.455 37 K N 0.119 120.496 120.400 -0.039 0.000 2.025 37 K HA -0.130 4.189 4.320 -0.000 0.000 0.207 37 K C 2.193 178.773 176.600 -0.033 0.000 1.049 37 K CA 1.568 57.835 56.287 -0.033 0.000 0.933 37 K CB -0.605 31.868 32.500 -0.045 0.000 0.714 37 K HN 0.484 nan 8.250 nan 0.000 0.438 38 G N 0.376 109.139 108.800 -0.062 0.000 2.418 38 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 38 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 38 G C 1.554 176.427 174.900 -0.046 0.000 1.158 38 G CA 0.958 46.008 45.100 -0.083 0.000 0.771 38 G HN 0.442 nan 8.290 nan 0.000 0.545 39 A N -0.025 122.787 122.820 -0.013 0.000 1.902 39 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 39 A C 2.600 180.217 177.584 0.055 0.000 1.181 39 A CA 1.853 53.920 52.037 0.049 0.000 0.623 39 A CB -0.506 18.571 19.000 0.128 0.000 0.818 39 A HN 0.261 nan 8.150 nan 0.000 0.443 40 V N -0.211 119.727 119.914 0.040 0.000 2.323 40 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 40 V C 2.381 178.498 176.094 0.038 0.000 1.041 40 V CA 2.055 64.381 62.300 0.043 0.000 1.025 40 V CB -0.818 31.026 31.823 0.034 0.000 0.656 40 V HN 0.605 nan 8.190 nan 0.000 0.451 41 E N 0.078 120.289 120.200 0.019 0.000 2.085 41 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 41 E C 2.306 178.920 176.600 0.024 0.000 0.994 41 E CA 1.893 58.300 56.400 0.012 0.000 0.801 41 E CB -0.253 29.442 29.700 -0.007 0.000 0.743 41 E HN 0.576 nan 8.360 nan 0.000 0.453 42 T N 1.047 115.622 114.554 0.034 0.000 2.720 42 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 42 T C 1.890 176.683 174.700 0.156 0.000 1.037 42 T CA 1.258 63.398 62.100 0.066 0.000 1.144 42 T CB -0.111 68.804 68.868 0.079 0.000 0.864 42 T HN 0.154 nan 8.240 nan 0.000 0.444 43 M N 0.118 119.822 119.600 0.173 0.000 2.132 43 M HA 0.010 4.490 4.480 -0.000 0.000 0.263 43 M C 2.256 178.649 176.300 0.155 0.000 1.065 43 M CA 1.604 57.037 55.300 0.221 0.000 1.122 43 M CB -0.562 32.113 32.600 0.124 0.000 1.365 43 M HN 0.231 nan 8.290 nan 0.000 0.411 44 I N 0.010 120.631 120.570 0.086 0.000 2.162 44 I HA -0.242 3.927 4.170 -0.000 0.000 0.238 44 I C 2.157 178.290 176.117 0.027 0.000 1.076 44 I CA 1.490 62.823 61.300 0.055 0.000 1.353 44 I CB -0.504 37.519 38.000 0.038 0.000 1.063 44 I HN 0.306 nan 8.210 nan 0.000 0.408 45 E N 0.513 120.717 120.200 0.007 0.000 2.150 45 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 45 E C 1.978 178.540 176.600 -0.064 0.000 0.985 45 E CA 0.961 57.348 56.400 -0.021 0.000 0.814 45 E CB 0.074 29.760 29.700 -0.023 0.000 0.752 45 E HN 0.339 nan 8.360 nan 0.000 0.466 46 K N -0.572 119.758 120.400 -0.117 0.000 2.367 46 K HA 0.044 4.363 4.320 -0.000 0.000 0.195 46 K C 0.832 177.125 176.600 -0.511 0.000 1.060 46 K CA 0.226 56.332 56.287 -0.302 0.000 1.022 46 K CB 0.644 32.921 32.500 -0.372 0.000 0.894 46 K HN 0.110 nan 8.250 nan 0.000 0.540 47 H N 0.182 119.264 119.070 0.021 0.000 2.785 47 H HA 0.114 4.670 4.556 -0.000 0.000 0.268 47 H C -0.725 174.621 175.328 0.030 0.000 1.153 47 H CA -0.071 55.994 56.048 0.027 0.000 1.111 47 H CB 0.820 30.602 29.762 0.032 0.000 1.633 47 H HN 0.173 nan 8.280 nan 0.000 0.576 48 D N 0.834 121.283 120.400 0.081 0.000 2.751 48 D HA -0.142 4.498 4.640 -0.000 0.000 0.233 48 D C 0.092 176.439 176.300 0.079 0.000 1.149 48 D CA 0.401 54.440 54.000 0.065 0.000 0.682 48 D CB -1.711 39.121 40.800 0.054 0.000 1.068 48 D HN 0.129 nan 8.370 nan 0.000 0.429 49 V N 0.204 120.174 119.914 0.094 0.000 2.583 49 V HA 0.090 4.210 4.120 -0.000 0.000 0.287 49 V C 1.118 177.249 176.094 0.063 0.000 1.051 49 V CA -0.290 62.059 62.300 0.083 0.000 1.010 49 V CB 1.482 33.359 31.823 0.090 0.000 0.988 49 V HN -0.028 nan 8.190 nan 0.000 0.478 50 K N 3.815 124.249 120.400 0.056 0.000 2.276 50 K HA 0.292 4.612 4.320 -0.000 0.000 0.283 50 K C 0.987 177.616 176.600 0.047 0.000 1.044 50 K CA -0.386 55.929 56.287 0.047 0.000 0.944 50 K CB 1.223 33.748 32.500 0.042 0.000 1.012 50 K HN 0.559 nan 8.250 nan 0.000 0.472 51 L N 3.089 124.337 121.223 0.041 0.000 2.043 51 L HA -0.244 4.095 4.340 -0.000 0.000 0.212 51 L C 2.310 179.206 176.870 0.044 0.000 1.075 51 L CA 1.670 56.534 54.840 0.041 0.000 0.752 51 L CB -0.092 41.986 42.059 0.033 0.000 0.891 51 L HN 0.760 nan 8.230 nan 0.000 0.432 52 E N -1.126 119.098 120.200 0.040 0.000 2.478 52 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 52 E C 0.578 177.209 176.600 0.051 0.000 1.046 52 E CA 0.619 57.044 56.400 0.041 0.000 0.870 52 E CB -0.385 29.334 29.700 0.033 0.000 0.818 52 E HN 0.521 nan 8.360 nan 0.000 0.527 53 N N 0.660 119.394 118.700 0.057 0.000 2.251 53 N HA 0.245 4.985 4.740 -0.000 0.000 0.217 53 N C -0.450 175.118 175.510 0.096 0.000 1.124 53 N CA 0.053 53.146 53.050 0.072 0.000 0.843 53 N CB 0.712 39.237 38.487 0.063 0.000 1.024 53 N HN 0.231 nan 8.380 nan 0.000 0.501 54 I N 1.044 121.664 120.570 0.084 0.000 2.420 54 I HA 0.168 4.338 4.170 -0.000 0.000 0.282 54 I C -0.806 175.357 176.117 0.076 0.000 1.019 54 I CA -0.753 60.594 61.300 0.079 0.000 1.130 54 I CB 1.298 39.333 38.000 0.059 0.000 1.262 54 I HN -0.310 nan 8.210 nan 0.000 0.454 55 D N 7.569 128.021 120.400 0.086 0.000 2.277 55 D HA 0.460 5.100 4.640 -0.000 0.000 0.249 55 D C -0.163 176.140 176.300 0.005 0.000 1.134 55 D CA 0.160 54.200 54.000 0.067 0.000 0.863 55 D CB 1.744 42.620 40.800 0.127 0.000 1.143 55 D HN 0.291 nan 8.370 nan 0.000 0.458 56 I N 2.377 122.961 120.570 0.024 0.000 2.382 56 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 56 I C 0.342 176.456 176.117 -0.005 0.000 1.002 56 I CA -0.519 60.799 61.300 0.031 0.000 1.135 56 I CB 1.197 39.248 38.000 0.085 0.000 1.288 56 I HN 0.073 nan 8.210 nan 0.000 0.448 57 E N 4.149 124.305 120.200 -0.073 0.000 2.299 57 E HA 0.608 4.958 4.350 -0.000 0.000 0.265 57 E C -0.968 175.444 176.600 -0.314 0.000 0.911 57 E CA -0.691 55.630 56.400 -0.131 0.000 0.789 57 E CB 2.751 32.393 29.700 -0.097 0.000 1.246 57 E HN 0.634 nan 8.360 nan 0.000 0.427 58 S N -0.131 115.379 115.700 -0.316 0.000 2.634 58 S HA 0.795 5.265 4.470 -0.000 0.000 0.296 58 S C -0.544 173.947 174.600 -0.182 0.000 1.104 58 S CA -0.680 57.253 58.200 -0.445 0.000 0.920 58 S CB 1.565 64.466 63.200 -0.498 0.000 1.111 58 S HN 0.395 nan 8.310 nan 0.000 0.493 59 V N -2.319 117.523 119.914 -0.120 0.000 3.130 59 V HA 0.651 4.771 4.120 -0.000 0.000 0.310 59 V C -2.603 173.515 176.094 0.040 0.000 1.158 59 V CA -2.316 59.970 62.300 -0.023 0.000 1.029 59 V CB 0.803 32.619 31.823 -0.012 0.000 1.057 59 V HN 0.618 nan 8.190 nan 0.000 0.436 60 P HA 0.109 nan 4.420 nan 0.000 0.213 60 P C 0.633 178.030 177.300 0.162 0.000 1.170 60 P CA 2.235 65.404 63.100 0.114 0.000 0.902 60 P CB 0.004 31.768 31.700 0.108 0.000 0.789 61 G N -2.969 105.925 108.800 0.156 0.000 2.798 61 G HA2 0.329 4.289 3.960 -0.000 0.000 0.286 61 G HA3 0.329 4.289 3.960 -0.000 0.000 0.286 61 G C 0.516 175.507 174.900 0.152 0.000 1.389 61 G CA -0.157 45.048 45.100 0.175 0.000 0.894 61 G HN -0.167 nan 8.290 nan 0.000 0.488 62 S N -0.584 115.199 115.700 0.139 0.000 2.442 62 S HA -0.102 4.368 4.470 -0.000 0.000 0.236 62 S C 1.490 176.161 174.600 0.119 0.000 1.007 62 S CA 0.978 59.237 58.200 0.099 0.000 0.965 62 S CB -0.223 63.019 63.200 0.070 0.000 0.773 62 S HN 0.590 nan 8.310 nan 0.000 0.504 63 W N 2.449 123.742 121.300 -0.013 0.000 2.388 63 W HA -0.096 4.564 4.660 -0.000 0.000 0.294 63 W C 0.831 177.348 176.519 -0.004 0.000 1.212 63 W CA 1.169 58.505 57.345 -0.015 0.000 1.271 63 W CB -0.116 29.339 29.460 -0.009 0.000 1.126 63 W HN 0.277 nan 8.180 nan 0.000 0.535 64 E N 0.741 121.004 120.200 0.104 0.000 2.511 64 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 64 E C 1.791 178.347 176.600 -0.072 0.000 1.066 64 E CA 0.218 56.614 56.400 -0.006 0.000 0.871 64 E CB -0.495 29.255 29.700 0.084 0.000 0.863 64 E HN 0.078 nan 8.360 nan 0.000 0.520 65 L N 0.896 122.076 121.223 -0.072 0.000 1.989 65 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 65 L C -0.829 175.972 176.870 -0.114 0.000 1.071 65 L CA 2.050 56.843 54.840 -0.079 0.000 0.749 65 L CB -1.219 40.803 42.059 -0.062 0.000 0.890 65 L HN 0.127 nan 8.230 nan 0.000 0.431 66 P HA -0.184 nan 4.420 nan 0.000 0.215 66 P C 1.579 178.797 177.300 -0.138 0.000 1.157 66 P CA 1.365 64.370 63.100 -0.158 0.000 0.868 66 P CB -0.075 31.494 31.700 -0.219 0.000 0.788 67 Q N -1.016 118.688 119.800 -0.160 0.000 2.124 67 Q HA -0.080 4.259 4.340 -0.000 0.000 0.202 67 Q C 2.359 178.317 176.000 -0.070 0.000 0.977 67 Q CA 1.680 57.419 55.803 -0.108 0.000 0.850 67 Q CB -1.011 27.666 28.738 -0.103 0.000 0.901 67 Q HN 0.297 nan 8.270 nan 0.000 0.429 68 G N 1.164 109.921 108.800 -0.071 0.000 2.402 68 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 68 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 68 G C 1.465 176.329 174.900 -0.060 0.000 1.162 68 G CA 0.386 45.452 45.100 -0.057 0.000 0.777 68 G HN 0.198 nan 8.290 nan 0.000 0.539 69 I N -0.043 120.483 120.570 -0.074 0.000 2.202 69 I HA -0.111 4.059 4.170 -0.000 0.000 0.242 69 I C 2.833 178.925 176.117 -0.043 0.000 1.091 69 I CA 1.034 62.289 61.300 -0.075 0.000 1.368 69 I CB -0.281 37.668 38.000 -0.086 0.000 1.058 69 I HN 0.120 nan 8.210 nan 0.000 0.410 70 R N 1.395 121.867 120.500 -0.045 0.000 2.083 70 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 70 R C 2.368 178.664 176.300 -0.007 0.000 1.137 70 R CA 1.937 58.020 56.100 -0.028 0.000 0.951 70 R CB -0.317 29.959 30.300 -0.041 0.000 0.851 70 R HN 0.358 nan 8.270 nan 0.000 0.434 71 A N -0.008 122.805 122.820 -0.010 0.000 1.908 71 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 71 A C 2.226 179.827 177.584 0.029 0.000 1.181 71 A CA 1.980 54.019 52.037 0.005 0.000 0.627 71 A CB -0.476 18.523 19.000 -0.001 0.000 0.818 71 A HN 0.452 nan 8.150 nan 0.000 0.445 72 S N -0.182 115.540 115.700 0.036 0.000 2.371 72 S HA -0.066 4.403 4.470 -0.000 0.000 0.224 72 S C 1.685 176.407 174.600 0.203 0.000 1.029 72 S CA 1.174 59.435 58.200 0.102 0.000 0.978 72 S CB -0.503 62.728 63.200 0.053 0.000 0.833 72 S HN 0.770 nan 8.310 nan 0.000 0.466 73 I N -0.752 119.911 120.570 0.155 0.000 3.550 73 I HA 0.257 4.426 4.170 -0.000 0.000 0.295 73 I C 1.523 177.693 176.117 0.088 0.000 1.291 73 I CA 0.381 61.800 61.300 0.197 0.000 1.298 73 I CB -0.270 37.814 38.000 0.140 0.000 1.026 73 I HN 0.149 nan 8.210 nan 0.000 0.491 74 A N 1.327 124.183 122.820 0.060 0.000 2.085 74 A HA 0.234 4.553 4.320 -0.000 0.000 0.208 74 A C 2.385 179.977 177.584 0.013 0.000 1.191 74 A CA 0.006 52.057 52.037 0.024 0.000 0.799 74 A CB -0.041 18.968 19.000 0.015 0.000 0.877 74 A HN 0.376 nan 8.150 nan 0.000 0.473 75 R N -0.331 120.184 120.500 0.026 0.000 2.105 75 R HA 0.146 4.485 4.340 -0.000 0.000 0.214 75 R C -0.109 176.171 176.300 -0.034 0.000 1.091 75 R CA 0.622 56.726 56.100 0.006 0.000 1.007 75 R CB 0.037 30.352 30.300 0.025 0.000 0.912 75 R HN 0.428 nan 8.270 nan 0.000 0.450 76 N N -0.360 118.301 118.700 -0.064 0.000 2.890 76 N HA 0.257 4.997 4.740 -0.000 0.000 0.317 76 N C -0.923 174.369 175.510 -0.363 0.000 1.355 76 N CA -0.326 52.574 53.050 -0.251 0.000 0.803 76 N CB 1.660 39.905 38.487 -0.403 0.000 1.465 76 N HN -0.234 nan 8.380 nan 0.000 0.591 77 T N 1.012 115.254 114.554 -0.521 0.000 2.792 77 T HA 0.550 4.899 4.350 -0.000 0.000 0.280 77 T C -1.125 173.244 174.700 -0.551 0.000 0.990 77 T CA -0.276 61.598 62.100 -0.378 0.000 0.960 77 T CB 0.180 68.934 68.868 -0.190 0.000 0.939 77 T HN 0.229 nan 8.240 nan 0.000 0.439 78 Y N 0.539 120.827 120.300 -0.020 0.000 2.570 78 Y HA 0.405 4.955 4.550 -0.000 0.000 0.345 78 Y C 1.113 176.994 175.900 -0.032 0.000 1.014 78 Y CA -1.252 56.835 58.100 -0.021 0.000 1.063 78 Y CB 1.422 39.870 38.460 -0.019 0.000 1.272 78 Y HN 0.548 nan 8.280 nan 0.000 0.477 79 D N 0.606 121.085 120.400 0.132 0.000 2.338 79 D HA 0.319 4.959 4.640 -0.000 0.000 0.208 79 D C 0.001 176.316 176.300 0.025 0.000 0.997 79 D CA 0.717 54.738 54.000 0.034 0.000 0.880 79 D CB 0.738 41.532 40.800 -0.010 0.000 0.980 79 D HN 0.466 nan 8.370 nan 0.000 0.509 80 A N 0.334 123.184 122.820 0.049 0.000 2.604 80 A HA 0.558 4.878 4.320 -0.000 0.000 0.295 80 A C -1.326 176.246 177.584 -0.021 0.000 1.067 80 A CA -0.529 51.511 52.037 0.006 0.000 0.683 80 A CB 1.797 20.791 19.000 -0.011 0.000 1.281 80 A HN -0.094 nan 8.150 nan 0.000 0.407 81 V N 1.597 121.479 119.914 -0.052 0.000 2.876 81 V HA 0.588 4.708 4.120 -0.000 0.000 0.312 81 V C -0.731 175.312 176.094 -0.085 0.000 1.085 81 V CA -0.351 61.886 62.300 -0.106 0.000 0.945 81 V CB 1.919 33.669 31.823 -0.123 0.000 1.017 81 V HN 0.733 nan 8.190 nan 0.000 0.428 82 I N 2.676 123.191 120.570 -0.092 0.000 2.418 82 I HA 0.582 4.752 4.170 -0.000 0.000 0.287 82 I C 0.521 176.568 176.117 -0.117 0.000 1.008 82 I CA -0.438 60.808 61.300 -0.091 0.000 1.104 82 I CB 1.989 39.977 38.000 -0.019 0.000 1.264 82 I HN 0.747 nan 8.210 nan 0.000 0.438 83 G N 7.637 116.331 108.800 -0.177 0.000 2.377 83 G HA2 0.689 4.649 3.960 -0.000 0.000 0.316 83 G HA3 0.689 4.649 3.960 -0.000 0.000 0.316 83 G C -0.606 174.139 174.900 -0.259 0.000 1.115 83 G CA -0.302 44.696 45.100 -0.170 0.000 0.952 83 G HN 0.481 nan 8.290 nan 0.000 0.441 84 I N 2.076 122.569 120.570 -0.127 0.000 2.433 84 I HA 0.743 4.913 4.170 -0.000 0.000 0.292 84 I C 0.552 176.669 176.117 -0.001 0.000 1.001 84 I CA -0.582 60.657 61.300 -0.101 0.000 1.119 84 I CB 2.296 40.344 38.000 0.079 0.000 1.289 84 I HN 0.603 nan 8.210 nan 0.000 0.438 85 G N 4.345 113.128 108.800 -0.029 0.000 2.601 85 G HA2 0.606 4.566 3.960 -0.000 0.000 0.291 85 G HA3 0.606 4.566 3.960 -0.000 0.000 0.291 85 G C -1.985 172.965 174.900 0.083 0.000 1.456 85 G CA -0.418 44.719 45.100 0.062 0.000 0.804 85 G HN 0.300 nan 8.290 nan 0.000 0.499 86 V N 0.704 120.730 119.914 0.187 0.000 2.525 86 V HA 0.580 4.700 4.120 -0.000 0.000 0.299 86 V C -0.414 175.851 176.094 0.285 0.000 1.034 86 V CA -0.536 61.903 62.300 0.231 0.000 0.863 86 V CB 1.429 33.415 31.823 0.273 0.000 0.999 86 V HN 0.629 nan 8.190 nan 0.000 0.423 87 L N 5.953 127.318 121.223 0.236 0.000 2.341 87 L HA 0.659 4.998 4.340 -0.000 0.000 0.278 87 L C -0.740 176.358 176.870 0.380 0.000 1.005 87 L CA -0.355 54.636 54.840 0.252 0.000 0.818 87 L CB 1.956 44.130 42.059 0.192 0.000 1.259 87 L HN 0.471 nan 8.230 nan 0.000 0.418 88 I N 2.690 123.408 120.570 0.247 0.000 2.465 88 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 88 I C -0.125 175.858 176.117 -0.223 0.000 1.014 88 I CA -1.095 60.234 61.300 0.049 0.000 1.093 88 I CB 2.085 40.188 38.000 0.172 0.000 1.267 88 I HN 0.447 nan 8.210 nan 0.000 0.431 89 K N 4.209 124.125 120.400 -0.807 0.000 2.472 89 K HA 0.273 4.593 4.320 -0.000 0.000 0.280 89 K C 0.065 176.513 176.600 -0.253 0.000 1.028 89 K CA 0.323 56.107 56.287 -0.839 0.000 1.045 89 K CB 0.521 32.490 32.500 -0.885 0.000 0.902 89 K HN 0.746 nan 8.250 nan 0.000 0.478 90 G N 1.398 110.147 108.800 -0.086 0.000 2.890 90 G HA2 0.170 4.130 3.960 -0.000 0.000 0.189 90 G HA3 0.170 4.130 3.960 -0.000 0.000 0.189 90 G C 0.015 174.912 174.900 -0.005 0.000 1.342 90 G CA -0.461 44.631 45.100 -0.013 0.000 1.026 90 G HN 0.575 nan 8.290 nan 0.000 0.579 91 S N -0.751 114.956 115.700 0.012 0.000 2.501 91 S HA 0.110 4.580 4.470 -0.000 0.000 0.220 91 S C 1.347 175.965 174.600 0.030 0.000 0.997 91 S CA 0.958 59.165 58.200 0.013 0.000 0.919 91 S CB -0.143 63.062 63.200 0.009 0.000 0.778 91 S HN 0.938 nan 8.310 nan 0.000 0.523 92 T N -1.142 113.445 114.554 0.054 0.000 2.870 92 T HA 0.434 4.784 4.350 -0.000 0.000 0.277 92 T C 0.787 175.563 174.700 0.127 0.000 1.000 92 T CA -0.762 61.387 62.100 0.082 0.000 0.982 92 T CB 0.540 69.457 68.868 0.082 0.000 1.249 92 T HN -0.171 nan 8.240 nan 0.000 0.589 93 M N 0.292 119.987 119.600 0.158 0.000 2.618 93 M HA 0.111 4.591 4.480 -0.000 0.000 0.240 93 M C 1.600 178.026 176.300 0.210 0.000 1.123 93 M CA 0.556 55.955 55.300 0.165 0.000 1.060 93 M CB -2.009 30.750 32.600 0.264 0.000 1.535 93 M HN 0.897 nan 8.290 nan 0.000 0.507 94 H N 0.711 119.860 119.070 0.132 0.000 2.265 94 H HA -0.259 4.297 4.556 -0.000 0.000 0.293 94 H C 1.756 177.140 175.328 0.093 0.000 1.089 94 H CA 2.706 58.817 56.048 0.105 0.000 1.244 94 H CB -0.391 29.396 29.762 0.041 0.000 1.355 94 H HN 0.315 nan 8.280 nan 0.000 0.485 95 F N 1.432 121.355 119.950 -0.045 0.000 2.063 95 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 95 F C 2.248 177.954 175.800 -0.158 0.000 1.109 95 F CA 2.231 60.160 58.000 -0.118 0.000 1.212 95 F CB -0.500 38.472 39.000 -0.048 0.000 0.973 95 F HN 0.249 nan 8.300 nan 0.000 0.480 96 E N -0.447 119.659 120.200 -0.157 0.000 2.049 96 E HA -0.254 4.095 4.350 -0.000 0.000 0.198 96 E C 2.038 178.334 176.600 -0.507 0.000 1.007 96 E CA 2.375 58.525 56.400 -0.417 0.000 0.809 96 E CB -0.731 28.701 29.700 -0.447 0.000 0.749 96 E HN 0.591 nan 8.360 nan 0.000 0.450 97 Y N -0.088 120.134 120.300 -0.130 0.000 2.263 97 Y HA -0.036 4.514 4.550 -0.000 0.000 0.292 97 Y C 2.129 177.955 175.900 -0.122 0.000 1.130 97 Y CA 0.587 58.620 58.100 -0.110 0.000 1.179 97 Y CB -0.241 38.173 38.460 -0.076 0.000 0.998 97 Y HN 0.064 nan 8.280 nan 0.000 0.532 98 I N -1.233 119.265 120.570 -0.120 0.000 2.286 98 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 98 I C 2.242 178.315 176.117 -0.074 0.000 1.104 98 I CA 1.192 62.448 61.300 -0.072 0.000 1.397 98 I CB -0.496 37.333 38.000 -0.286 0.000 1.072 98 I HN 0.121 nan 8.210 nan 0.000 0.417 99 S N 0.379 115.917 115.700 -0.271 0.000 2.359 99 S HA -0.287 4.183 4.470 -0.000 0.000 0.223 99 S C 1.891 176.417 174.600 -0.122 0.000 1.039 99 S CA 1.772 59.810 58.200 -0.271 0.000 1.042 99 S CB -0.346 62.503 63.200 -0.585 0.000 0.915 99 S HN 0.446 nan 8.310 nan 0.000 0.439 100 E N 0.954 121.080 120.200 -0.122 0.000 2.038 100 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 100 E C 2.194 178.805 176.600 0.019 0.000 1.000 100 E CA 1.175 57.549 56.400 -0.043 0.000 0.803 100 E CB -0.287 29.397 29.700 -0.026 0.000 0.750 100 E HN 0.473 nan 8.360 nan 0.000 0.448 101 A N 0.359 123.218 122.820 0.065 0.000 1.877 101 A HA -0.153 4.166 4.320 -0.000 0.000 0.216 101 A C 2.433 180.018 177.584 0.000 0.000 1.186 101 A CA 1.616 53.699 52.037 0.076 0.000 0.620 101 A CB -0.747 18.411 19.000 0.263 0.000 0.822 101 A HN 0.241 nan 8.150 nan 0.000 0.443 102 V N -0.455 119.459 119.914 -0.000 0.000 2.343 102 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 102 V C 2.570 178.669 176.094 0.009 0.000 1.051 102 V CA 1.897 64.170 62.300 -0.044 0.000 1.036 102 V CB -0.745 31.077 31.823 -0.000 0.000 0.654 102 V HN 0.369 nan 8.190 nan 0.000 0.451 103 V N 0.042 119.981 119.914 0.043 0.000 2.261 103 V HA -0.304 3.815 4.120 -0.000 0.000 0.246 103 V C 2.527 178.597 176.094 -0.041 0.000 1.047 103 V CA 2.498 64.805 62.300 0.012 0.000 1.015 103 V CB -0.912 30.881 31.823 -0.050 0.000 0.642 103 V HN 0.711 nan 8.190 nan 0.000 0.446 104 H N 0.554 119.566 119.070 -0.096 0.000 2.421 104 H HA -0.113 4.442 4.556 -0.000 0.000 0.298 104 H C 2.194 177.464 175.328 -0.098 0.000 1.087 104 H CA 1.898 57.889 56.048 -0.095 0.000 1.330 104 H CB -0.328 29.392 29.762 -0.070 0.000 1.388 104 H HN 0.419 nan 8.280 nan 0.000 0.526 105 G N 1.189 110.012 108.800 0.037 0.000 2.404 105 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 105 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 105 G C 2.123 176.954 174.900 -0.114 0.000 1.174 105 G CA 0.667 45.738 45.100 -0.050 0.000 0.780 105 G HN 0.379 nan 8.290 nan 0.000 0.537 106 L N -0.428 120.741 121.223 -0.090 0.000 2.012 106 L HA -0.103 4.236 4.340 -0.000 0.000 0.210 106 L C 2.841 179.644 176.870 -0.111 0.000 1.073 106 L CA 1.532 56.328 54.840 -0.074 0.000 0.748 106 L CB -0.374 41.691 42.059 0.010 0.000 0.891 106 L HN 0.279 nan 8.230 nan 0.000 0.431 107 M N 0.001 119.503 119.600 -0.162 0.000 2.149 107 M HA -0.230 4.250 4.480 -0.000 0.000 0.261 107 M C 2.312 178.488 176.300 -0.206 0.000 1.064 107 M CA 1.748 56.930 55.300 -0.198 0.000 1.102 107 M CB -0.470 31.974 32.600 -0.259 0.000 1.369 107 M HN 0.040 nan 8.290 nan 0.000 0.408 108 R N -0.853 119.497 120.500 -0.251 0.000 2.073 108 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 108 R C 1.811 178.038 176.300 -0.123 0.000 1.120 108 R CA 1.636 57.611 56.100 -0.207 0.000 0.967 108 R CB -0.416 29.758 30.300 -0.210 0.000 0.862 108 R HN 0.339 nan 8.270 nan 0.000 0.436 109 V N 0.761 120.610 119.914 -0.108 0.000 2.469 109 V HA -0.177 3.943 4.120 -0.000 0.000 0.251 109 V C 2.328 178.382 176.094 -0.068 0.000 1.064 109 V CA 2.049 64.301 62.300 -0.079 0.000 1.066 109 V CB -0.710 31.066 31.823 -0.078 0.000 0.667 109 V HN 0.679 nan 8.190 nan 0.000 0.461 110 G N -0.647 108.107 108.800 -0.077 0.000 2.396 110 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.214 110 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.214 110 G C 1.528 176.391 174.900 -0.061 0.000 1.166 110 G CA 0.452 45.514 45.100 -0.064 0.000 0.793 110 G HN 0.461 nan 8.290 nan 0.000 0.533 111 L N 0.427 121.604 121.223 -0.075 0.000 2.217 111 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 111 L C 2.303 179.141 176.870 -0.053 0.000 1.107 111 L CA 0.755 55.555 54.840 -0.066 0.000 0.783 111 L CB -0.237 41.773 42.059 -0.082 0.000 0.919 111 L HN 0.082 nan 8.230 nan 0.000 0.442 112 D N -0.388 119.979 120.400 -0.054 0.000 2.103 112 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 112 D C 2.404 178.685 176.300 -0.031 0.000 0.978 112 D CA 1.734 55.709 54.000 -0.040 0.000 0.829 112 D CB -0.034 40.741 40.800 -0.041 0.000 0.981 112 D HN 0.269 nan 8.370 nan 0.000 0.464 113 S N -1.220 114.462 115.700 -0.030 0.000 2.446 113 S HA 0.189 4.659 4.470 -0.000 0.000 0.225 113 S C 1.877 176.466 174.600 -0.018 0.000 1.016 113 S CA 0.995 59.184 58.200 -0.020 0.000 0.943 113 S CB 0.357 63.550 63.200 -0.013 0.000 0.786 113 S HN 0.338 nan 8.310 nan 0.000 0.508 114 G N 0.255 109.040 108.800 -0.024 0.000 2.175 114 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 114 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 114 G C 0.008 174.895 174.900 -0.022 0.000 0.982 114 G CA 0.017 45.103 45.100 -0.024 0.000 0.641 114 G HN 0.723 nan 8.290 nan 0.000 0.527 115 V N 1.887 121.791 119.914 -0.017 0.000 2.439 115 V HA 0.476 4.596 4.120 -0.000 0.000 0.282 115 V C -1.664 174.417 176.094 -0.021 0.000 1.039 115 V CA -1.655 60.639 62.300 -0.010 0.000 0.913 115 V CB 1.557 33.388 31.823 0.014 0.000 0.983 115 V HN 0.094 nan 8.190 nan 0.000 0.460 116 P HA 0.146 nan 4.420 nan 0.000 0.267 116 P C -0.835 176.446 177.300 -0.033 0.000 1.205 116 P CA 0.140 63.222 63.100 -0.029 0.000 0.765 116 P CB 0.512 32.196 31.700 -0.027 0.000 0.828 117 V N 5.835 125.726 119.914 -0.039 0.000 2.378 117 V HA 0.257 4.376 4.120 -0.000 0.000 0.288 117 V C 0.142 176.213 176.094 -0.038 0.000 1.016 117 V CA -0.687 61.586 62.300 -0.046 0.000 0.840 117 V CB 1.351 33.144 31.823 -0.051 0.000 0.994 117 V HN 0.378 nan 8.190 nan 0.000 0.431 118 I N 4.661 125.199 120.570 -0.053 0.000 2.395 118 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 118 I C -0.006 176.025 176.117 -0.144 0.000 1.023 118 I CA -0.618 60.643 61.300 -0.066 0.000 1.350 118 I CB 0.810 38.778 38.000 -0.053 0.000 1.409 118 I HN 0.546 nan 8.210 nan 0.000 0.507 119 F N 5.784 125.544 119.950 -0.316 0.000 2.541 119 F HA 0.431 4.958 4.527 -0.000 0.000 0.347 119 F C 1.088 176.401 175.800 -0.813 0.000 1.242 119 F CA -0.656 57.107 58.000 -0.395 0.000 1.123 119 F CB 0.176 39.039 39.000 -0.227 0.000 1.354 119 F HN 0.523 nan 8.300 nan 0.000 0.621 120 G N 6.459 114.469 108.800 -1.317 0.000 3.814 120 G HA2 0.283 4.243 3.960 -0.000 0.000 0.293 120 G HA3 0.283 4.243 3.960 -0.000 0.000 0.293 120 G C -0.822 173.286 174.900 -1.320 0.000 1.243 120 G CA -0.247 43.502 45.100 -2.252 0.000 1.053 120 G HN 0.476 nan 8.290 nan 0.000 0.562 121 L N 0.976 121.394 121.223 -1.342 0.000 2.272 121 L HA 0.576 4.916 4.340 -0.000 0.000 0.289 121 L C -0.423 176.149 176.870 -0.497 0.000 1.032 121 L CA -0.783 53.550 54.840 -0.844 0.000 0.810 121 L CB 1.158 42.652 42.059 -0.942 0.000 1.205 121 L HN -0.021 nan 8.230 nan 0.000 0.422 122 L N 4.609 125.762 121.223 -0.116 0.000 2.289 122 L HA 0.515 4.855 4.340 -0.000 0.000 0.285 122 L C 0.002 176.939 176.870 0.111 0.000 1.049 122 L CA -0.497 54.372 54.840 0.049 0.000 0.804 122 L CB 1.510 43.635 42.059 0.109 0.000 1.195 122 L HN 0.706 nan 8.230 nan 0.000 0.428 123 T N 0.815 115.475 114.554 0.177 0.000 3.060 123 T HA 0.563 4.913 4.350 -0.000 0.000 0.367 123 T C -0.315 174.593 174.700 0.346 0.000 1.229 123 T CA -0.698 61.590 62.100 0.314 0.000 1.104 123 T CB 0.693 69.699 68.868 0.230 0.000 1.083 123 T HN 0.314 nan 8.240 nan 0.000 0.524 124 V N 1.583 121.659 119.914 0.270 0.000 3.177 124 V HA 0.610 4.730 4.120 -0.000 0.000 0.319 124 V C 1.039 177.082 176.094 -0.084 0.000 1.125 124 V CA -1.302 61.063 62.300 0.108 0.000 1.029 124 V CB 1.356 33.231 31.823 0.086 0.000 1.119 124 V HN 0.682 nan 8.190 nan 0.000 0.452 125 L N 0.925 122.092 121.223 -0.093 0.000 2.375 125 L HA 0.306 4.646 4.340 -0.000 0.000 0.215 125 L C 0.457 177.258 176.870 -0.116 0.000 1.108 125 L CA 0.781 55.517 54.840 -0.174 0.000 0.830 125 L CB -0.473 41.522 42.059 -0.106 0.000 0.959 125 L HN 1.046 nan 8.230 nan 0.000 0.457 126 N N -3.429 115.244 118.700 -0.045 0.000 2.961 126 N HA 0.046 4.786 4.740 -0.000 0.000 0.245 126 N C 0.109 175.636 175.510 0.028 0.000 1.404 126 N CA -0.646 52.398 53.050 -0.009 0.000 0.880 126 N CB 0.834 39.310 38.487 -0.018 0.000 1.461 126 N HN -0.239 nan 8.380 nan 0.000 0.510 127 E N 0.245 120.469 120.200 0.040 0.000 2.070 127 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 127 E C 0.915 177.533 176.600 0.031 0.000 1.004 127 E CA 1.900 58.325 56.400 0.041 0.000 0.805 127 E CB -0.129 29.583 29.700 0.020 0.000 0.744 127 E HN 0.663 nan 8.360 nan 0.000 0.451 128 E N 0.310 120.521 120.200 0.017 0.000 2.114 128 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 128 E C 2.159 178.782 176.600 0.039 0.000 1.008 128 E CA 1.743 58.152 56.400 0.016 0.000 0.810 128 E CB -0.194 29.498 29.700 -0.013 0.000 0.739 128 E HN 0.446 nan 8.360 nan 0.000 0.456 129 Q N -0.600 119.217 119.800 0.029 0.000 2.119 129 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 129 Q C 2.209 178.260 176.000 0.085 0.000 0.972 129 Q CA 1.245 57.080 55.803 0.053 0.000 0.847 129 Q CB -0.176 28.583 28.738 0.034 0.000 0.903 129 Q HN 0.311 nan 8.270 nan 0.000 0.433 130 A N 1.229 124.089 122.820 0.066 0.000 1.858 130 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 130 A C 2.119 179.724 177.584 0.036 0.000 1.190 130 A CA 1.123 53.194 52.037 0.056 0.000 0.617 130 A CB -0.798 18.248 19.000 0.076 0.000 0.827 130 A HN 0.271 nan 8.150 nan 0.000 0.443 131 L N -2.165 119.086 121.223 0.047 0.000 2.042 131 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 131 L C 2.616 179.524 176.870 0.062 0.000 1.076 131 L CA 1.908 56.769 54.840 0.035 0.000 0.749 131 L CB -0.688 41.393 42.059 0.037 0.000 0.893 131 L HN 0.582 nan 8.230 nan 0.000 0.432 132 Y N 1.010 121.291 120.300 -0.031 0.000 2.274 132 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 132 Y C 2.409 178.292 175.900 -0.028 0.000 1.145 132 Y CA 1.432 59.521 58.100 -0.018 0.000 1.203 132 Y CB -0.095 38.364 38.460 -0.002 0.000 0.984 132 Y HN 0.017 nan 8.280 nan 0.000 0.533 133 R N -0.628 119.849 120.500 -0.038 0.000 2.310 133 R HA 0.253 4.593 4.340 -0.000 0.000 0.202 133 R C 1.326 177.483 176.300 -0.238 0.000 0.933 133 R CA 0.495 56.437 56.100 -0.264 0.000 1.054 133 R CB 0.126 30.122 30.300 -0.506 0.000 0.985 133 R HN 0.241 nan 8.270 nan 0.000 0.489 134 A N 0.050 122.776 122.820 -0.157 0.000 2.500 134 A HA 0.376 4.696 4.320 -0.000 0.000 0.267 134 A C 1.233 178.717 177.584 -0.166 0.000 1.290 134 A CA 0.320 52.263 52.037 -0.158 0.000 0.928 134 A CB 0.176 19.119 19.000 -0.094 0.000 1.066 134 A HN 0.330 nan 8.150 nan 0.000 0.516 135 G N -1.286 107.398 108.800 -0.194 0.000 2.179 135 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.260 135 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.260 135 G C -0.014 174.808 174.900 -0.130 0.000 0.977 135 G CA 0.455 45.440 45.100 -0.191 0.000 0.641 135 G HN 0.352 nan 8.290 nan 0.000 0.533 136 L N 0.409 121.581 121.223 -0.085 0.000 2.454 136 L HA 0.524 4.864 4.340 -0.000 0.000 0.256 136 L C 1.210 178.099 176.870 0.033 0.000 1.136 136 L CA -0.198 54.628 54.840 -0.025 0.000 0.804 136 L CB 0.230 42.287 42.059 -0.004 0.000 1.181 136 L HN 0.284 nan 8.230 nan 0.000 0.469 137 N N 1.635 120.370 118.700 0.059 0.000 2.708 137 N HA -0.236 4.503 4.740 -0.000 0.000 0.251 137 N C 0.940 176.558 175.510 0.181 0.000 1.017 137 N CA 1.069 54.189 53.050 0.116 0.000 0.742 137 N CB -1.177 37.400 38.487 0.150 0.000 0.943 137 N HN 1.029 nan 8.380 nan 0.000 0.539 138 G N -2.627 106.219 108.800 0.076 0.000 2.159 138 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.256 138 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.256 138 G C 0.512 175.353 174.900 -0.099 0.000 0.977 138 G CA 0.689 45.828 45.100 0.064 0.000 0.652 138 G HN 0.889 nan 8.290 nan 0.000 0.531 139 G N -1.154 107.382 108.800 -0.440 0.000 2.522 139 G HA2 0.578 4.538 3.960 -0.000 0.000 0.304 139 G HA3 0.578 4.538 3.960 -0.000 0.000 0.304 139 G C -0.408 174.248 174.900 -0.406 0.000 1.210 139 G CA -0.096 44.364 45.100 -1.066 0.000 0.960 139 G HN 0.820 nan 8.290 nan 0.000 0.497 140 H N 0.090 118.929 119.070 -0.386 0.000 2.527 140 H HA 0.298 4.854 4.556 -0.000 0.000 0.321 140 H C 0.164 175.423 175.328 -0.115 0.000 1.087 140 H CA -0.729 55.197 56.048 -0.204 0.000 1.337 140 H CB 0.921 30.570 29.762 -0.188 0.000 1.440 140 H HN 0.324 nan 8.280 nan 0.000 0.490 141 N N 3.293 121.566 118.700 -0.711 0.000 2.405 141 N HA -0.040 4.699 4.740 -0.000 0.000 0.260 141 N C 0.049 175.060 175.510 -0.831 0.000 1.152 141 N CA 0.185 52.888 53.050 -0.578 0.000 0.948 141 N CB 0.094 38.340 38.487 -0.402 0.000 1.111 141 N HN 0.670 nan 8.380 nan 0.000 0.485 142 H N 1.776 120.358 119.070 -0.814 0.000 2.521 142 H HA 0.063 4.619 4.556 -0.000 0.000 0.286 142 H C 1.781 176.217 175.328 -1.487 0.000 1.034 142 H CA 1.143 56.613 56.048 -0.963 0.000 1.278 142 H CB 0.028 29.315 29.762 -0.793 0.000 1.386 142 H HN 0.709 nan 8.280 nan 0.000 0.567 143 G N 0.115 108.305 108.800 -1.017 0.000 2.432 143 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.219 143 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.219 143 G C 1.496 176.175 174.900 -0.369 0.000 1.135 143 G CA 0.717 45.393 45.100 -0.707 0.000 0.767 143 G HN 0.470 nan 8.290 nan 0.000 0.550 144 N N 0.752 119.237 118.700 -0.358 0.000 2.058 144 N HA -0.117 4.623 4.740 -0.000 0.000 0.191 144 N C 1.609 177.062 175.510 -0.096 0.000 1.037 144 N CA 1.154 54.104 53.050 -0.167 0.000 0.848 144 N CB -0.129 38.266 38.487 -0.153 0.000 1.021 144 N HN 0.162 nan 8.380 nan 0.000 0.422 145 D N 0.528 120.819 120.400 -0.181 0.000 2.123 145 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 145 D C 1.657 178.017 176.300 0.101 0.000 0.992 145 D CA 0.913 54.888 54.000 -0.042 0.000 0.833 145 D CB -0.340 40.416 40.800 -0.074 0.000 0.954 145 D HN 0.443 nan 8.370 nan 0.000 0.455 146 W N 1.420 122.735 121.300 0.025 0.000 2.392 146 W HA 0.045 4.705 4.660 -0.000 0.000 0.279 146 W C 2.492 179.010 176.519 -0.002 0.000 1.225 146 W CA 0.712 58.066 57.345 0.016 0.000 1.233 146 W CB -1.435 28.032 29.460 0.011 0.000 1.122 146 W HN 0.011 nan 8.180 nan 0.000 0.561 147 G N 0.129 109.040 108.800 0.186 0.000 2.404 147 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.215 147 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.215 147 G C 1.731 176.636 174.900 0.008 0.000 1.174 147 G CA 1.427 46.590 45.100 0.105 0.000 0.780 147 G HN 0.213 nan 8.290 nan 0.000 0.537 148 S N 1.289 117.002 115.700 0.023 0.000 2.368 148 S HA -0.031 4.439 4.470 -0.000 0.000 0.225 148 S C 2.785 177.312 174.600 -0.121 0.000 1.030 148 S CA 1.214 59.336 58.200 -0.130 0.000 0.999 148 S CB -0.433 62.831 63.200 0.107 0.000 0.844 148 S HN 0.588 nan 8.310 nan 0.000 0.459 149 A N 1.887 124.716 122.820 0.016 0.000 1.883 149 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 149 A C 2.408 179.988 177.584 -0.006 0.000 1.186 149 A CA 1.871 53.929 52.037 0.035 0.000 0.624 149 A CB -1.266 17.805 19.000 0.119 0.000 0.822 149 A HN 0.532 nan 8.150 nan 0.000 0.444 150 A N -0.635 122.186 122.820 0.002 0.000 1.883 150 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 150 A C 2.258 179.806 177.584 -0.059 0.000 1.186 150 A CA 1.975 54.002 52.037 -0.016 0.000 0.624 150 A CB -1.040 17.964 19.000 0.007 0.000 0.822 150 A HN 0.440 nan 8.150 nan 0.000 0.444 151 V N -0.118 119.719 119.914 -0.128 0.000 2.295 151 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 151 V C 2.534 178.560 176.094 -0.112 0.000 1.049 151 V CA 2.360 64.564 62.300 -0.159 0.000 1.024 151 V CB -0.721 30.878 31.823 -0.373 0.000 0.648 151 V HN 0.762 nan 8.190 nan 0.000 0.447 152 E N -0.433 119.700 120.200 -0.113 0.000 2.031 152 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 152 E C 2.321 178.898 176.600 -0.039 0.000 0.994 152 E CA 1.449 57.818 56.400 -0.053 0.000 0.800 152 E CB -0.071 29.610 29.700 -0.031 0.000 0.752 152 E HN 0.337 nan 8.360 nan 0.000 0.447 153 M N 0.070 119.647 119.600 -0.037 0.000 2.159 153 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 153 M C 2.368 178.636 176.300 -0.053 0.000 1.063 153 M CA 1.470 56.749 55.300 -0.035 0.000 1.110 153 M CB -1.424 31.161 32.600 -0.025 0.000 1.374 153 M HN 0.252 nan 8.290 nan 0.000 0.411 154 G N 0.292 109.057 108.800 -0.059 0.000 2.421 154 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.216 154 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.216 154 G C 1.702 176.517 174.900 -0.141 0.000 1.171 154 G CA 0.554 45.607 45.100 -0.078 0.000 0.775 154 G HN 0.421 nan 8.290 nan 0.000 0.543 155 L N -0.104 121.045 121.223 -0.124 0.000 2.056 155 L HA -0.005 4.334 4.340 -0.000 0.000 0.207 155 L C 2.863 179.638 176.870 -0.158 0.000 1.078 155 L CA 1.156 55.893 54.840 -0.172 0.000 0.749 155 L CB -0.296 41.757 42.059 -0.011 0.000 0.901 155 L HN 0.156 nan 8.230 nan 0.000 0.433 156 K N 0.187 120.544 120.400 -0.072 0.000 2.362 156 K HA -0.043 4.277 4.320 -0.000 0.000 0.200 156 K C 1.933 178.495 176.600 -0.063 0.000 1.046 156 K CA 0.991 57.255 56.287 -0.039 0.000 0.952 156 K CB -0.086 32.405 32.500 -0.015 0.000 0.753 156 K HN 0.264 nan 8.250 nan 0.000 0.466 157 A N 0.612 123.372 122.820 -0.101 0.000 2.208 157 A HA 0.088 4.407 4.320 -0.000 0.000 0.209 157 A C 1.554 179.059 177.584 -0.131 0.000 1.161 157 A CA 0.568 52.549 52.037 -0.093 0.000 0.782 157 A CB -0.046 18.906 19.000 -0.081 0.000 0.816 157 A HN 0.075 nan 8.150 nan 0.000 0.477 158 L N -2.428 118.650 121.223 -0.242 0.000 3.058 158 L HA 0.270 4.610 4.340 -0.000 0.000 0.179 158 L C 0.943 177.753 176.870 -0.100 0.000 1.400 158 L CA -0.684 53.974 54.840 -0.305 0.000 1.241 158 L CB -1.063 40.491 42.059 -0.842 0.000 1.515 158 L HN 0.367 nan 8.230 nan 0.000 0.724 159 Y N 0.000 120.303 120.300 0.005 0.000 2.660 159 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 159 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 159 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758