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 1joe_1_A DATA FIRST_RESID 9 DATA SEQUENCE VDHTKMNAPA VRIAKTMLTP KGDNITVFDL RFCIPNKEIL SPKGIHTLEH DATA SEQUENCE LFAGFMRDHL NGDSIEIIDI SPMGCRTGFY MSLIGTPNEQ KVSEAWLASM DATA SEQUENCE QDVLGVQDQA SIPELNIYQC GSYTEHSLED AHEIAKNVIA RGIGVNKN 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.219 176.094 0.209 0.000 1.182 9 V CA 0.000 62.379 62.300 0.132 0.000 1.235 9 V CB 0.000 31.877 31.823 0.091 0.000 1.184 10 D N 4.394 124.878 120.400 0.140 0.000 2.344 10 D HA 0.278 4.915 4.640 -0.005 0.000 0.253 10 D C 1.007 177.418 176.300 0.185 0.000 1.255 10 D CA 0.357 54.451 54.000 0.157 0.000 0.894 10 D CB 0.919 41.772 40.800 0.088 0.000 1.067 10 D HN 0.623 nan 8.370 nan 0.000 0.492 11 H N 1.139 120.230 119.070 0.036 0.000 2.353 11 H HA -0.132 4.421 4.556 -0.005 0.000 0.300 11 H C 2.177 177.525 175.328 0.033 0.000 1.090 11 H CA 2.024 58.095 56.048 0.039 0.000 1.327 11 H CB -0.472 29.314 29.762 0.041 0.000 1.383 11 H HN 0.539 nan 8.280 nan 0.000 0.508 12 T N -0.943 113.706 114.554 0.160 0.000 2.714 12 T HA -0.265 4.082 4.350 -0.005 0.000 0.268 12 T C 1.883 176.621 174.700 0.063 0.000 1.036 12 T CA 1.908 64.063 62.100 0.091 0.000 1.148 12 T CB -0.129 68.779 68.868 0.067 0.000 0.856 12 T HN 0.221 nan 8.240 nan 0.000 0.462 13 K N -0.184 120.250 120.400 0.056 0.000 2.459 13 K HA 0.329 4.646 4.320 -0.005 0.000 0.193 13 K C 0.752 177.365 176.600 0.021 0.000 1.030 13 K CA -0.115 56.192 56.287 0.033 0.000 1.026 13 K CB -0.103 32.415 32.500 0.030 0.000 0.809 13 K HN 0.480 nan 8.250 nan 0.000 0.504 14 M N 1.085 120.696 119.600 0.019 0.000 2.240 14 M HA 0.033 4.510 4.480 -0.005 0.000 0.333 14 M C -0.094 176.210 176.300 0.007 0.000 1.110 14 M CA 0.342 55.640 55.300 -0.004 0.000 1.173 14 M CB 0.567 33.142 32.600 -0.042 0.000 1.458 14 M HN -0.007 nan 8.290 nan 0.000 0.458 15 N N 0.924 119.623 118.700 -0.001 0.000 2.314 15 N HA 0.759 5.496 4.740 -0.005 0.000 0.304 15 N C -1.680 173.830 175.510 -0.001 0.000 1.073 15 N CA -0.284 52.765 53.050 -0.002 0.000 0.822 15 N CB 2.122 40.601 38.487 -0.014 0.000 1.280 15 N HN 0.725 nan 8.380 nan 0.000 0.489 16 A N 2.173 124.994 122.820 0.002 0.000 2.515 16 A HA 0.669 4.986 4.320 -0.005 0.000 0.298 16 A C -2.782 174.786 177.584 -0.027 0.000 1.059 16 A CA -1.286 50.755 52.037 0.006 0.000 0.698 16 A CB 1.330 20.371 19.000 0.069 0.000 1.289 16 A HN 0.340 nan 8.150 nan 0.000 0.404 17 P HA 0.465 nan 4.420 nan 0.000 0.268 17 P C -0.451 176.719 177.300 -0.216 0.000 1.204 17 P CA 0.410 63.392 63.100 -0.196 0.000 0.768 17 P CB 1.068 32.526 31.700 -0.404 0.000 0.842 18 A N 2.429 125.169 122.820 -0.133 0.000 2.582 18 A HA 0.418 4.735 4.320 -0.005 0.000 0.297 18 A C -1.261 176.390 177.584 0.112 0.000 1.059 18 A CA -0.539 51.459 52.037 -0.066 0.000 0.705 18 A CB 0.885 19.863 19.000 -0.038 0.000 1.279 18 A HN 0.244 nan 8.150 nan 0.000 0.404 19 V N 3.050 123.029 119.914 0.108 0.000 2.408 19 V HA 0.485 4.602 4.120 -0.005 0.000 0.267 19 V C 0.638 176.761 176.094 0.048 0.000 1.047 19 V CA -0.024 62.365 62.300 0.150 0.000 0.937 19 V CB 0.919 32.800 31.823 0.097 0.000 0.999 19 V HN 0.855 nan 8.190 nan 0.000 0.472 20 R N 4.360 124.896 120.500 0.060 0.000 2.778 20 R HA 0.663 5.000 4.340 -0.005 0.000 0.277 20 R C -1.172 175.198 176.300 0.117 0.000 0.977 20 R CA -0.903 55.228 56.100 0.052 0.000 0.950 20 R CB 1.682 31.999 30.300 0.028 0.000 1.165 20 R HN 0.628 nan 8.270 nan 0.000 0.474 21 I N 2.921 123.572 120.570 0.135 0.000 2.312 21 I HA 0.236 4.403 4.170 -0.005 0.000 0.290 21 I C 0.517 176.749 176.117 0.191 0.000 1.008 21 I CA 0.137 61.585 61.300 0.246 0.000 1.226 21 I CB 1.885 40.025 38.000 0.234 0.000 1.371 21 I HN 0.864 nan 8.210 nan 0.000 0.468 22 A N 6.655 129.610 122.820 0.224 0.000 2.229 22 A HA 0.323 4.640 4.320 -0.005 0.000 0.211 22 A C 0.655 178.321 177.584 0.137 0.000 1.193 22 A CA 0.354 52.507 52.037 0.193 0.000 0.879 22 A CB 0.370 19.562 19.000 0.320 0.000 0.911 22 A HN 0.578 nan 8.150 nan 0.000 0.492 23 K N -0.135 120.327 120.400 0.104 0.000 2.600 23 K HA 0.335 4.652 4.320 -0.005 0.000 0.262 23 K C -1.936 174.663 176.600 -0.002 0.000 0.935 23 K CA -0.150 56.161 56.287 0.041 0.000 0.866 23 K CB 1.504 34.012 32.500 0.013 0.000 1.354 23 K HN 0.105 nan 8.250 nan 0.000 0.419 24 T N 3.501 118.057 114.554 0.005 0.000 2.841 24 T HA 0.494 4.841 4.350 -0.005 0.000 0.285 24 T C -0.239 174.454 174.700 -0.013 0.000 0.991 24 T CA -0.766 61.329 62.100 -0.009 0.000 0.966 24 T CB 1.038 69.919 68.868 0.022 0.000 0.962 24 T HN 0.321 nan 8.240 nan 0.000 0.438 25 M N 3.453 123.036 119.600 -0.027 0.000 2.268 25 M HA 0.438 4.914 4.480 -0.005 0.000 0.344 25 M C -0.914 175.377 176.300 -0.016 0.000 1.106 25 M CA -0.716 54.570 55.300 -0.024 0.000 1.010 25 M CB 1.821 34.400 32.600 -0.036 0.000 1.649 25 M HN 0.433 nan 8.290 nan 0.000 0.443 26 L N 3.262 124.478 121.223 -0.010 0.000 2.297 26 L HA 0.257 4.594 4.340 -0.005 0.000 0.277 26 L C 0.608 177.473 176.870 -0.009 0.000 1.040 26 L CA -0.444 54.392 54.840 -0.006 0.000 0.867 26 L CB 1.056 43.114 42.059 -0.002 0.000 1.244 26 L HN 0.711 nan 8.230 nan 0.000 0.433 27 T N -0.001 114.547 114.554 -0.010 0.000 2.832 27 T HA 0.250 4.597 4.350 -0.005 0.000 0.296 27 T C -1.505 173.191 174.700 -0.007 0.000 0.968 27 T CA -1.639 60.455 62.100 -0.011 0.000 1.107 27 T CB 1.239 70.099 68.868 -0.013 0.000 0.916 27 T HN 0.235 nan 8.240 nan 0.000 0.517 28 P HA -0.212 nan 4.420 nan 0.000 0.222 28 P C 1.236 178.534 177.300 -0.004 0.000 1.155 28 P CA 1.373 64.470 63.100 -0.005 0.000 0.890 28 P CB 0.108 31.805 31.700 -0.006 0.000 0.790 29 K N -2.215 118.183 120.400 -0.004 0.000 2.432 29 K HA 0.091 4.408 4.320 -0.005 0.000 0.196 29 K C 1.379 177.978 176.600 -0.001 0.000 1.038 29 K CA 1.297 57.583 56.287 -0.003 0.000 0.986 29 K CB -0.298 32.200 32.500 -0.003 0.000 0.782 29 K HN 0.260 nan 8.250 nan 0.000 0.485 30 G N -0.485 108.315 108.800 -0.001 0.000 3.151 30 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.197 30 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.197 30 G C -1.054 173.846 174.900 0.000 0.000 1.682 30 G CA -0.223 44.878 45.100 0.001 0.000 1.205 30 G HN 0.314 nan 8.290 nan 0.000 0.510 31 D N 2.148 122.548 120.400 -0.000 0.000 2.629 31 D HA 0.071 4.708 4.640 -0.005 0.000 0.228 31 D C 0.093 176.391 176.300 -0.004 0.000 1.127 31 D CA 0.725 54.724 54.000 -0.000 0.000 0.855 31 D CB 0.299 41.097 40.800 -0.002 0.000 1.180 31 D HN 0.387 nan 8.370 nan 0.000 0.484 32 N N 1.666 120.365 118.700 -0.001 0.000 2.421 32 N HA 0.305 5.042 4.740 -0.005 0.000 0.285 32 N C -0.246 175.253 175.510 -0.018 0.000 1.027 32 N CA -0.573 52.474 53.050 -0.005 0.000 0.918 32 N CB 1.432 39.922 38.487 0.006 0.000 1.152 32 N HN 0.229 nan 8.380 nan 0.000 0.485 33 I N 1.187 121.737 120.570 -0.034 0.000 2.488 33 I HA 0.202 4.369 4.170 -0.005 0.000 0.299 33 I C 0.155 176.212 176.117 -0.101 0.000 0.984 33 I CA -0.063 61.198 61.300 -0.065 0.000 1.250 33 I CB 1.539 39.500 38.000 -0.065 0.000 1.389 33 I HN 0.424 nan 8.210 nan 0.000 0.488 34 T N 3.612 118.052 114.554 -0.189 0.000 2.848 34 T HA 0.653 5.000 4.350 -0.005 0.000 0.285 34 T C -0.708 173.652 174.700 -0.567 0.000 0.995 34 T CA -0.728 61.167 62.100 -0.343 0.000 0.970 34 T CB 1.548 70.192 68.868 -0.373 0.000 0.976 34 T HN 0.154 nan 8.240 nan 0.000 0.441 35 V N 3.572 123.222 119.914 -0.441 0.000 2.444 35 V HA 0.556 4.673 4.120 -0.005 0.000 0.294 35 V C -1.251 174.762 176.094 -0.135 0.000 1.022 35 V CA -0.825 61.295 62.300 -0.299 0.000 0.850 35 V CB 0.904 32.686 31.823 -0.068 0.000 0.992 35 V HN 0.810 nan 8.190 nan 0.000 0.426 36 F N 2.436 122.475 119.950 0.147 0.000 2.426 36 F HA 0.427 4.951 4.527 -0.006 0.000 0.348 36 F C 0.280 176.102 175.800 0.037 0.000 1.124 36 F CA -1.891 56.167 58.000 0.096 0.000 1.008 36 F CB 1.232 40.264 39.000 0.053 0.000 1.139 36 F HN 0.531 nan 8.300 nan 0.000 0.452 37 D N 4.520 124.993 120.400 0.122 0.000 2.338 37 D HA 0.215 4.852 4.640 -0.005 0.000 0.255 37 D C -0.793 175.477 176.300 -0.051 0.000 1.237 37 D CA 0.080 53.938 54.000 -0.238 0.000 0.883 37 D CB 0.356 41.021 40.800 -0.225 0.000 1.087 37 D HN 0.488 nan 8.370 nan 0.000 0.485 38 L N 4.215 125.404 121.223 -0.057 0.000 2.297 38 L HA 0.376 4.713 4.340 -0.005 0.000 0.277 38 L C 0.329 177.291 176.870 0.152 0.000 1.040 38 L CA -0.981 53.849 54.840 -0.017 0.000 0.867 38 L CB 0.698 42.545 42.059 -0.354 0.000 1.244 38 L HN 0.148 nan 8.230 nan 0.000 0.433 39 R N 1.873 122.511 120.500 0.230 0.000 2.205 39 R HA 0.273 4.610 4.340 -0.005 0.000 0.342 39 R C 0.263 176.756 176.300 0.321 0.000 1.058 39 R CA -0.005 56.242 56.100 0.245 0.000 0.904 39 R CB 0.111 30.479 30.300 0.113 0.000 1.089 39 R HN 0.372 nan 8.270 nan 0.000 0.471 40 F N 0.599 120.732 119.950 0.304 0.000 2.335 40 F HA 0.088 4.612 4.527 -0.004 0.000 0.296 40 F C 0.707 176.602 175.800 0.157 0.000 1.091 40 F CA 0.333 58.508 58.000 0.291 0.000 1.399 40 F CB 0.431 39.612 39.000 0.302 0.000 1.067 40 F HN 0.290 nan 8.300 nan 0.000 0.520 41 C N 0.075 119.561 119.300 0.309 0.000 2.667 41 C HA 0.571 5.028 4.460 -0.005 0.000 0.323 41 C C 0.023 175.092 174.990 0.131 0.000 1.214 41 C CA -1.588 57.542 59.018 0.187 0.000 1.721 41 C CB 1.272 29.112 27.740 0.166 0.000 2.275 41 C HN 0.003 nan 8.230 nan 0.000 0.491 42 I N 3.086 123.713 120.570 0.096 0.000 2.471 42 I HA 0.200 4.367 4.170 -0.005 0.000 0.286 42 I C -2.136 174.034 176.117 0.088 0.000 1.079 42 I CA -1.093 60.254 61.300 0.078 0.000 1.398 42 I CB 0.241 38.275 38.000 0.057 0.000 1.403 42 I HN 0.375 nan 8.210 nan 0.000 0.530 43 P HA 0.021 nan 4.420 nan 0.000 0.263 43 P C -0.127 177.227 177.300 0.090 0.000 1.195 43 P CA 0.319 63.495 63.100 0.125 0.000 0.762 43 P CB 0.253 32.075 31.700 0.203 0.000 0.799 44 N N 0.811 119.555 118.700 0.072 0.000 2.936 44 N HA -0.196 4.541 4.740 -0.005 0.000 0.236 44 N C 0.656 176.192 175.510 0.044 0.000 0.930 44 N CA 0.993 54.073 53.050 0.049 0.000 0.966 44 N CB -0.836 37.675 38.487 0.041 0.000 1.090 44 N HN 0.407 nan 8.380 nan 0.000 0.592 45 K N 1.111 121.542 120.400 0.052 0.000 2.387 45 K HA 0.222 4.539 4.320 -0.005 0.000 0.197 45 K C 0.424 177.052 176.600 0.046 0.000 1.127 45 K CA 1.033 57.346 56.287 0.044 0.000 0.950 45 K CB 0.575 33.101 32.500 0.044 0.000 1.017 45 K HN 0.596 nan 8.250 nan 0.000 0.519 46 E N -0.353 119.881 120.200 0.057 0.000 2.372 46 E HA 0.519 4.866 4.350 -0.005 0.000 0.279 46 E C -1.040 175.604 176.600 0.072 0.000 0.946 46 E CA -0.652 55.785 56.400 0.062 0.000 0.769 46 E CB 2.471 32.212 29.700 0.068 0.000 1.230 46 E HN -0.088 nan 8.360 nan 0.000 0.442 47 I N 1.117 121.726 120.570 0.065 0.000 3.181 47 I HA 0.335 4.502 4.170 -0.005 0.000 0.311 47 I C -1.691 174.458 176.117 0.053 0.000 1.287 47 I CA -1.300 60.038 61.300 0.063 0.000 0.958 47 I CB 2.069 40.096 38.000 0.046 0.000 1.294 47 I HN 0.453 nan 8.210 nan 0.000 0.467 48 L N 2.450 123.696 121.223 0.038 0.000 2.357 48 L HA 0.340 4.677 4.340 -0.005 0.000 0.273 48 L C 0.338 177.214 176.870 0.010 0.000 1.080 48 L CA 0.121 54.971 54.840 0.017 0.000 0.803 48 L CB 1.348 43.397 42.059 -0.016 0.000 1.174 48 L HN 0.596 nan 8.230 nan 0.000 0.443 49 S N 3.692 119.400 115.700 0.013 0.000 2.510 49 S HA 0.228 4.695 4.470 -0.005 0.000 0.279 49 S C -1.768 172.839 174.600 0.012 0.000 1.284 49 S CA -0.788 57.419 58.200 0.012 0.000 1.059 49 S CB 0.688 63.897 63.200 0.016 0.000 0.901 49 S HN 0.503 nan 8.310 nan 0.000 0.491 50 P HA -0.159 nan 4.420 nan 0.000 0.217 50 P C 1.163 178.475 177.300 0.020 0.000 1.162 50 P CA 1.595 64.693 63.100 -0.003 0.000 0.901 50 P CB 0.072 31.762 31.700 -0.018 0.000 0.793 51 K N -1.337 119.074 120.400 0.019 0.000 2.283 51 K HA -0.018 4.299 4.320 -0.005 0.000 0.202 51 K C 2.167 178.815 176.600 0.080 0.000 1.048 51 K CA 1.299 57.608 56.287 0.038 0.000 0.948 51 K CB -0.707 31.801 32.500 0.014 0.000 0.742 51 K HN 0.167 nan 8.250 nan 0.000 0.458 52 G N 0.766 109.602 108.800 0.060 0.000 2.426 52 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.214 52 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.214 52 G C 1.392 176.347 174.900 0.093 0.000 1.156 52 G CA 0.036 45.173 45.100 0.061 0.000 0.802 52 G HN 0.226 nan 8.290 nan 0.000 0.534 53 I N -0.635 119.995 120.570 0.100 0.000 2.353 53 I HA -0.074 4.093 4.170 -0.005 0.000 0.248 53 I C 2.366 178.650 176.117 0.279 0.000 1.119 53 I CA 1.236 62.633 61.300 0.160 0.000 1.417 53 I CB -0.157 37.884 38.000 0.068 0.000 1.078 53 I HN 0.363 nan 8.210 nan 0.000 0.421 54 H N 0.085 119.227 119.070 0.121 0.000 2.267 54 H HA -0.206 4.347 4.556 -0.005 0.000 0.297 54 H C 2.044 177.538 175.328 0.276 0.000 1.080 54 H CA 2.124 58.278 56.048 0.177 0.000 1.278 54 H CB -0.015 29.762 29.762 0.025 0.000 1.365 54 H HN 0.298 nan 8.280 nan 0.000 0.489 55 T N 1.670 116.331 114.554 0.179 0.000 2.665 55 T HA -0.193 4.154 4.350 -0.005 0.000 0.268 55 T C 1.940 176.665 174.700 0.042 0.000 1.035 55 T CA 1.368 63.478 62.100 0.016 0.000 1.151 55 T CB -0.417 68.459 68.868 0.013 0.000 0.862 55 T HN 0.191 nan 8.240 nan 0.000 0.438 56 L N 1.079 122.372 121.223 0.116 0.000 2.465 56 L HA 0.155 4.492 4.340 -0.005 0.000 0.224 56 L C 2.168 179.162 176.870 0.206 0.000 1.145 56 L CA 1.378 56.285 54.840 0.111 0.000 0.834 56 L CB -0.609 41.475 42.059 0.043 0.000 0.944 56 L HN 0.235 nan 8.230 nan 0.000 0.451 57 E N -1.398 119.002 120.200 0.333 0.000 2.122 57 E HA -0.166 4.181 4.350 -0.005 0.000 0.190 57 E C 1.629 178.420 176.600 0.319 0.000 0.977 57 E CA 0.633 57.281 56.400 0.414 0.000 0.820 57 E CB -0.112 29.886 29.700 0.497 0.000 0.770 57 E HN 0.726 nan 8.360 nan 0.000 0.462 58 H N -0.177 118.946 119.070 0.089 0.000 2.529 58 H HA 0.022 4.575 4.556 -0.006 0.000 0.277 58 H C 2.121 177.393 175.328 -0.094 0.000 0.999 58 H CA 0.195 56.247 56.048 0.007 0.000 1.256 58 H CB 0.581 30.325 29.762 -0.030 0.000 1.402 58 H HN 0.182 nan 8.280 nan 0.000 0.566 59 L N -0.283 120.962 121.223 0.036 0.000 2.056 59 L HA -0.118 4.219 4.340 -0.005 0.000 0.202 59 L C 2.343 179.125 176.870 -0.146 0.000 1.086 59 L CA 0.277 54.994 54.840 -0.204 0.000 0.758 59 L CB -0.446 41.582 42.059 -0.052 0.000 0.912 59 L HN 0.135 nan 8.230 nan 0.000 0.446 60 F N 1.593 121.496 119.950 -0.078 0.000 2.054 60 F HA -0.419 4.105 4.527 -0.006 0.000 0.294 60 F C 2.530 178.315 175.800 -0.025 0.000 1.126 60 F CA 1.653 59.636 58.000 -0.028 0.000 1.226 60 F CB -1.074 37.794 39.000 -0.221 0.000 0.947 60 F HN 0.137 nan 8.300 nan 0.000 0.509 61 A N -0.141 122.657 122.820 -0.037 0.000 1.915 61 A HA -0.223 4.094 4.320 -0.005 0.000 0.220 61 A C 2.546 180.094 177.584 -0.060 0.000 1.198 61 A CA 2.624 54.575 52.037 -0.143 0.000 0.647 61 A CB -1.726 17.230 19.000 -0.073 0.000 0.825 61 A HN 0.615 nan 8.150 nan 0.000 0.456 62 G N -1.435 107.333 108.800 -0.053 0.000 2.505 62 G HA2 -0.033 3.924 3.960 -0.005 0.000 0.214 62 G HA3 -0.033 3.924 3.960 -0.005 0.000 0.214 62 G C 1.270 176.239 174.900 0.115 0.000 1.237 62 G CA 0.915 45.993 45.100 -0.037 0.000 0.802 62 G HN 0.325 nan 8.290 nan 0.000 0.549 63 F N 0.681 120.702 119.950 0.119 0.000 2.082 63 F HA -0.185 4.339 4.527 -0.005 0.000 0.298 63 F C 2.876 178.819 175.800 0.237 0.000 1.091 63 F CA 0.864 58.975 58.000 0.184 0.000 1.230 63 F CB -0.903 38.258 39.000 0.268 0.000 0.983 63 F HN 0.013 nan 8.300 nan 0.000 0.485 64 M N 0.203 120.039 119.600 0.393 0.000 2.255 64 M HA -0.241 4.236 4.480 -0.005 0.000 0.260 64 M C 2.315 178.721 176.300 0.176 0.000 1.069 64 M CA 1.723 57.176 55.300 0.256 0.000 1.089 64 M CB -1.238 31.359 32.600 -0.006 0.000 1.269 64 M HN 0.102 nan 8.290 nan 0.000 0.434 65 R N 0.545 121.096 120.500 0.085 0.000 2.185 65 R HA -0.178 4.159 4.340 -0.005 0.000 0.247 65 R C 1.191 177.506 176.300 0.025 0.000 1.159 65 R CA 1.438 57.566 56.100 0.047 0.000 0.988 65 R CB -1.173 29.139 30.300 0.020 0.000 0.871 65 R HN 0.535 nan 8.270 nan 0.000 0.458 66 D N -0.408 119.990 120.400 -0.004 0.000 2.363 66 D HA -0.048 4.588 4.640 -0.005 0.000 0.226 66 D C 1.053 177.097 176.300 -0.427 0.000 1.020 66 D CA 0.762 54.655 54.000 -0.178 0.000 0.892 66 D CB -0.001 40.693 40.800 -0.175 0.000 0.900 66 D HN 0.451 nan 8.370 nan 0.000 0.531 67 H N -0.969 118.156 119.070 0.092 0.000 3.398 67 H HA 0.339 4.892 4.556 -0.005 0.000 0.260 67 H C 0.472 175.842 175.328 0.070 0.000 1.189 67 H CA -0.129 55.964 56.048 0.076 0.000 1.145 67 H CB 1.950 31.765 29.762 0.089 0.000 1.599 67 H HN 0.052 nan 8.280 nan 0.000 0.615 68 L N 0.857 122.165 121.223 0.142 0.000 2.397 68 L HA 0.287 4.624 4.340 -0.005 0.000 0.251 68 L C -0.884 176.028 176.870 0.070 0.000 1.064 68 L CA -0.707 54.198 54.840 0.109 0.000 0.859 68 L CB 2.096 44.229 42.059 0.123 0.000 1.468 68 L HN 0.119 nan 8.230 nan 0.000 0.411 69 N N 0.302 119.042 118.700 0.066 0.000 4.145 69 N HA -0.066 4.671 4.740 -0.005 0.000 0.312 69 N C -0.514 175.018 175.510 0.037 0.000 2.209 69 N CA 0.995 54.073 53.050 0.046 0.000 2.838 69 N CB -0.599 37.908 38.487 0.032 0.000 0.342 69 N HN 1.069 nan 8.380 nan 0.000 0.637 70 G N 0.691 109.511 108.800 0.034 0.000 3.046 70 G HA2 0.160 4.117 3.960 -0.005 0.000 0.137 70 G HA3 0.160 4.117 3.960 -0.005 0.000 0.137 70 G C -0.701 174.213 174.900 0.023 0.000 1.207 70 G CA -0.221 44.896 45.100 0.027 0.000 1.218 70 G HN 0.396 nan 8.290 nan 0.000 0.625 71 D N 0.616 121.030 120.400 0.023 0.000 2.344 71 D HA 0.368 5.005 4.640 -0.005 0.000 0.242 71 D C 0.851 177.164 176.300 0.022 0.000 1.159 71 D CA 0.976 54.988 54.000 0.020 0.000 0.859 71 D CB 0.898 41.709 40.800 0.018 0.000 0.925 71 D HN 0.209 nan 8.370 nan 0.000 0.510 72 S N -0.792 114.924 115.700 0.026 0.000 2.436 72 S HA 0.079 4.546 4.470 -0.005 0.000 0.207 72 S C -0.468 174.154 174.600 0.037 0.000 0.847 72 S CA -0.340 57.877 58.200 0.029 0.000 1.623 72 S CB -0.037 63.182 63.200 0.031 0.000 1.267 72 S HN 0.041 nan 8.310 nan 0.000 0.591 73 I N 2.098 122.692 120.570 0.040 0.000 2.436 73 I HA 0.627 4.794 4.170 -0.005 0.000 0.289 73 I C -0.399 175.739 176.117 0.036 0.000 1.010 73 I CA -0.205 61.124 61.300 0.050 0.000 1.098 73 I CB 1.848 39.890 38.000 0.069 0.000 1.266 73 I HN 0.057 nan 8.210 nan 0.000 0.434 74 E N 6.280 126.496 120.200 0.027 0.000 2.281 74 E HA 0.463 4.810 4.350 -0.005 0.000 0.266 74 E C -1.273 175.330 176.600 0.004 0.000 0.893 74 E CA -0.614 55.794 56.400 0.014 0.000 0.798 74 E CB 2.097 31.800 29.700 0.005 0.000 1.245 74 E HN 0.516 nan 8.360 nan 0.000 0.410 75 I N 5.078 125.651 120.570 0.005 0.000 2.496 75 I HA 0.078 4.245 4.170 -0.005 0.000 0.285 75 I C 1.249 177.352 176.117 -0.023 0.000 1.080 75 I CA 0.175 61.469 61.300 -0.010 0.000 1.404 75 I CB 0.777 38.771 38.000 -0.010 0.000 1.403 75 I HN 0.624 nan 8.210 nan 0.000 0.539 76 I N 3.470 124.019 120.570 -0.034 0.000 2.405 76 I HA 0.020 4.187 4.170 -0.005 0.000 0.236 76 I C 0.353 176.452 176.117 -0.031 0.000 1.071 76 I CA 1.070 62.350 61.300 -0.033 0.000 1.398 76 I CB 0.197 38.172 38.000 -0.041 0.000 1.162 76 I HN 0.591 nan 8.210 nan 0.000 0.432 77 D N -0.356 120.026 120.400 -0.031 0.000 2.890 77 D HA 0.391 5.027 4.640 -0.005 0.000 0.233 77 D C -1.060 175.237 176.300 -0.005 0.000 1.306 77 D CA -0.319 53.670 54.000 -0.019 0.000 0.929 77 D CB 1.259 42.051 40.800 -0.014 0.000 1.512 77 D HN -0.025 nan 8.370 nan 0.000 0.568 78 I N 3.125 123.684 120.570 -0.018 0.000 2.301 78 I HA 0.346 4.513 4.170 -0.005 0.000 0.292 78 I C -0.228 175.979 176.117 0.151 0.000 1.046 78 I CA -0.029 61.271 61.300 -0.000 0.000 1.282 78 I CB 1.121 38.987 38.000 -0.224 0.000 1.409 78 I HN 0.241 nan 8.210 nan 0.000 0.484 79 S N 8.646 124.489 115.700 0.239 0.000 2.540 79 S HA 0.600 5.067 4.470 -0.005 0.000 0.275 79 S C -2.771 171.835 174.600 0.010 0.000 1.123 79 S CA -1.541 56.768 58.200 0.182 0.000 0.907 79 S CB 1.958 65.199 63.200 0.068 0.000 1.081 79 S HN 0.231 nan 8.310 nan 0.000 0.476 80 P HA 0.152 nan 4.420 nan 0.000 0.269 80 P C -0.283 176.845 177.300 -0.287 0.000 1.209 80 P CA -0.112 62.524 63.100 -0.772 0.000 0.776 80 P CB 0.255 31.627 31.700 -0.545 0.000 0.876 81 M N 1.174 120.637 119.600 -0.229 0.000 2.245 81 M HA 0.360 4.837 4.480 -0.005 0.000 0.292 81 M C 1.837 178.106 176.300 -0.051 0.000 1.176 81 M CA -0.240 55.051 55.300 -0.016 0.000 1.035 81 M CB 0.028 32.691 32.600 0.105 0.000 1.440 81 M HN 0.328 nan 8.290 nan 0.000 0.494 82 G N -0.085 108.715 108.800 -0.001 0.000 2.408 82 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.213 82 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.213 82 G C 1.576 176.473 174.900 -0.004 0.000 1.177 82 G CA 0.765 45.856 45.100 -0.014 0.000 0.802 82 G HN 0.980 nan 8.290 nan 0.000 0.533 83 C N -1.215 118.100 119.300 0.026 0.000 2.396 83 C HA 0.144 4.601 4.460 -0.005 0.000 0.277 83 C C 1.845 176.849 174.990 0.023 0.000 1.231 83 C CA 0.784 59.824 59.018 0.036 0.000 1.775 83 C CB -1.023 26.763 27.740 0.076 0.000 2.036 83 C HN 0.564 nan 8.230 nan 0.000 0.484 84 R N -0.079 120.422 120.500 0.003 0.000 3.773 84 R HA -0.143 4.194 4.340 -0.005 0.000 0.382 84 R C 0.856 177.166 176.300 0.016 0.000 1.115 84 R CA 0.976 57.062 56.100 -0.023 0.000 0.949 84 R CB -2.249 28.041 30.300 -0.018 0.000 1.576 84 R HN 0.884 nan 8.270 nan 0.000 0.515 85 T N -3.943 110.647 114.554 0.060 0.000 3.023 85 T HA 0.413 4.760 4.350 -0.005 0.000 0.253 85 T C 0.809 175.636 174.700 0.211 0.000 1.038 85 T CA 0.509 62.685 62.100 0.127 0.000 0.962 85 T CB 1.325 70.271 68.868 0.130 0.000 1.018 85 T HN 0.409 nan 8.240 nan 0.000 0.521 86 G N 0.014 108.909 108.800 0.158 0.000 2.731 86 G HA2 0.621 4.578 3.960 -0.005 0.000 0.309 86 G HA3 0.621 4.578 3.960 -0.005 0.000 0.309 86 G C -2.170 172.838 174.900 0.180 0.000 1.273 86 G CA -0.967 44.305 45.100 0.288 0.000 0.798 86 G HN 0.176 nan 8.290 nan 0.000 0.509 87 F N -0.058 119.954 119.950 0.103 0.000 2.689 87 F HA 0.442 4.967 4.527 -0.004 0.000 0.332 87 F C -1.184 174.591 175.800 -0.043 0.000 1.209 87 F CA -0.582 57.475 58.000 0.096 0.000 1.028 87 F CB 1.960 41.132 39.000 0.286 0.000 1.291 87 F HN 0.381 nan 8.300 nan 0.000 0.500 88 Y N 4.802 125.216 120.300 0.190 0.000 2.299 88 Y HA 0.510 5.056 4.550 -0.006 0.000 0.326 88 Y C 0.301 176.265 175.900 0.107 0.000 1.164 88 Y CA -0.358 57.817 58.100 0.126 0.000 1.234 88 Y CB 1.421 39.913 38.460 0.053 0.000 1.219 88 Y HN 0.463 nan 8.280 nan 0.000 0.497 89 M N 4.247 123.980 119.600 0.223 0.000 2.090 89 M HA 0.388 4.865 4.480 -0.005 0.000 0.277 89 M C -1.292 174.995 176.300 -0.022 0.000 0.935 89 M CA -0.574 54.780 55.300 0.090 0.000 0.966 89 M CB 0.965 33.599 32.600 0.056 0.000 1.635 89 M HN 0.636 nan 8.290 nan 0.000 0.446 90 S N 5.651 121.318 115.700 -0.055 0.000 2.562 90 S HA 0.830 5.297 4.470 -0.005 0.000 0.275 90 S C -0.620 173.902 174.600 -0.131 0.000 1.281 90 S CA -0.617 57.499 58.200 -0.139 0.000 1.045 90 S CB 1.285 64.429 63.200 -0.094 0.000 0.962 90 S HN 0.779 nan 8.310 nan 0.000 0.503 91 L N -0.452 120.664 121.223 -0.178 0.000 2.582 91 L HA 0.671 5.008 4.340 -0.005 0.000 0.257 91 L C -1.152 175.666 176.870 -0.087 0.000 0.974 91 L CA -1.144 53.636 54.840 -0.100 0.000 0.851 91 L CB 0.765 42.796 42.059 -0.047 0.000 1.424 91 L HN 0.631 nan 8.230 nan 0.000 0.412 92 I N 1.915 122.460 120.570 -0.042 0.000 2.416 92 I HA 0.765 4.932 4.170 -0.005 0.000 0.288 92 I C 1.108 177.223 176.117 -0.003 0.000 1.051 92 I CA 0.879 62.163 61.300 -0.026 0.000 1.375 92 I CB 0.371 38.362 38.000 -0.016 0.000 1.407 92 I HN 1.094 nan 8.210 nan 0.000 0.516 93 G N 4.074 112.875 108.800 0.002 0.000 2.250 93 G HA2 0.030 3.987 3.960 -0.005 0.000 0.252 93 G HA3 0.030 3.987 3.960 -0.005 0.000 0.252 93 G C -0.167 174.765 174.900 0.052 0.000 1.325 93 G CA -0.122 44.997 45.100 0.032 0.000 1.091 93 G HN 0.628 nan 8.290 nan 0.000 0.476 94 T N 1.972 116.585 114.554 0.097 0.000 4.487 94 T HA 0.484 4.831 4.350 -0.005 0.000 0.232 94 T C -2.831 171.971 174.700 0.171 0.000 0.941 94 T CA 0.473 62.654 62.100 0.136 0.000 1.315 94 T CB 0.283 69.202 68.868 0.085 0.000 0.851 94 T HN 0.672 nan 8.240 nan 0.000 0.559 95 P HA 0.419 nan 4.420 nan 0.000 0.284 95 P C -0.194 177.160 177.300 0.089 0.000 1.253 95 P CA -0.422 62.769 63.100 0.152 0.000 0.800 95 P CB 0.871 32.663 31.700 0.154 0.000 0.961 96 N N 2.105 120.805 118.700 -0.000 0.000 2.374 96 N HA 0.034 4.771 4.740 -0.005 0.000 0.284 96 N C 0.818 176.213 175.510 -0.192 0.000 1.280 96 N CA -0.304 52.707 53.050 -0.065 0.000 0.963 96 N CB 0.190 38.664 38.487 -0.021 0.000 1.141 96 N HN 0.243 nan 8.380 nan 0.000 0.565 97 E N -0.013 120.088 120.200 -0.164 0.000 2.021 97 E HA -0.251 4.096 4.350 -0.005 0.000 0.200 97 E C 1.800 178.330 176.600 -0.116 0.000 1.015 97 E CA 1.606 57.906 56.400 -0.167 0.000 0.824 97 E CB -0.286 29.357 29.700 -0.094 0.000 0.762 97 E HN 0.678 nan 8.360 nan 0.000 0.454 98 Q N 0.608 120.362 119.800 -0.076 0.000 2.152 98 Q HA -0.257 4.080 4.340 -0.005 0.000 0.206 98 Q C 1.950 177.922 176.000 -0.046 0.000 0.985 98 Q CA 1.626 57.395 55.803 -0.056 0.000 0.863 98 Q CB -0.067 28.646 28.738 -0.041 0.000 0.904 98 Q HN 0.090 nan 8.270 nan 0.000 0.422 99 K N -0.592 119.778 120.400 -0.049 0.000 2.504 99 K HA -0.030 4.287 4.320 -0.005 0.000 0.195 99 K C 1.384 177.972 176.600 -0.021 0.000 1.036 99 K CA 0.473 56.747 56.287 -0.022 0.000 0.984 99 K CB 0.435 32.932 32.500 -0.005 0.000 0.788 99 K HN 0.089 nan 8.250 nan 0.000 0.488 100 V N -0.352 119.517 119.914 -0.074 0.000 3.212 100 V HA -0.093 4.024 4.120 -0.005 0.000 0.244 100 V C 1.914 178.074 176.094 0.111 0.000 1.151 100 V CA 1.201 63.486 62.300 -0.025 0.000 1.119 100 V CB 0.700 32.388 31.823 -0.225 0.000 0.838 100 V HN 0.395 nan 8.190 nan 0.000 0.470 101 S N 0.288 116.013 115.700 0.040 0.000 2.474 101 S HA -0.168 4.299 4.470 -0.005 0.000 0.235 101 S C 1.568 176.151 174.600 -0.028 0.000 0.997 101 S CA 1.721 59.931 58.200 0.017 0.000 0.949 101 S CB -0.194 62.962 63.200 -0.073 0.000 0.766 101 S HN 0.722 nan 8.310 nan 0.000 0.517 102 E N 1.002 121.202 120.200 -0.000 0.000 2.099 102 E HA 0.256 4.603 4.350 -0.005 0.000 0.191 102 E C 2.346 178.953 176.600 0.011 0.000 0.962 102 E CA 0.686 57.073 56.400 -0.022 0.000 0.826 102 E CB -0.248 29.438 29.700 -0.023 0.000 0.788 102 E HN 0.637 nan 8.360 nan 0.000 0.461 103 A N 1.058 123.926 122.820 0.079 0.000 2.067 103 A HA -0.122 4.195 4.320 -0.005 0.000 0.217 103 A C 1.741 179.458 177.584 0.222 0.000 1.156 103 A CA 0.477 52.576 52.037 0.104 0.000 0.683 103 A CB -0.657 18.451 19.000 0.180 0.000 0.808 103 A HN 0.458 nan 8.150 nan 0.000 0.455 104 W N 0.548 121.891 121.300 0.070 0.000 2.342 104 W HA -0.165 4.491 4.660 -0.006 0.000 0.297 104 W C 1.436 177.956 176.519 0.002 0.000 1.213 104 W CA 1.470 58.901 57.345 0.144 0.000 1.251 104 W CB -0.797 28.734 29.460 0.118 0.000 1.136 104 W HN 0.274 nan 8.180 nan 0.000 0.526 105 L N 1.535 122.779 121.223 0.035 0.000 2.046 105 L HA -0.074 4.262 4.340 -0.005 0.000 0.208 105 L C 2.692 179.501 176.870 -0.102 0.000 1.077 105 L CA 2.636 57.401 54.840 -0.124 0.000 0.747 105 L CB -1.704 40.249 42.059 -0.176 0.000 0.896 105 L HN 0.068 nan 8.230 nan 0.000 0.432 106 A N -2.085 120.641 122.820 -0.157 0.000 1.972 106 A HA -0.173 4.143 4.320 -0.005 0.000 0.219 106 A C 2.462 179.860 177.584 -0.311 0.000 1.169 106 A CA 1.883 53.696 52.037 -0.373 0.000 0.635 106 A CB -0.652 17.901 19.000 -0.745 0.000 0.810 106 A HN 0.453 nan 8.150 nan 0.000 0.446 107 S N -0.713 114.969 115.700 -0.030 0.000 2.406 107 S HA -0.065 4.402 4.470 -0.005 0.000 0.228 107 S C 1.989 176.720 174.600 0.218 0.000 1.020 107 S CA 1.292 59.644 58.200 0.254 0.000 0.965 107 S CB -0.236 63.291 63.200 0.546 0.000 0.798 107 S HN 0.477 nan 8.310 nan 0.000 0.488 108 M N 0.971 120.653 119.600 0.137 0.000 2.123 108 M HA 0.028 4.505 4.480 -0.005 0.000 0.263 108 M C 2.234 178.542 176.300 0.013 0.000 1.069 108 M CA 1.203 56.556 55.300 0.088 0.000 1.133 108 M CB -1.314 31.297 32.600 0.019 0.000 1.356 108 M HN 0.243 nan 8.290 nan 0.000 0.415 109 Q N 0.802 120.567 119.800 -0.059 0.000 2.096 109 Q HA -0.189 4.148 4.340 -0.005 0.000 0.204 109 Q C 1.415 177.348 176.000 -0.112 0.000 0.982 109 Q CA 1.560 57.307 55.803 -0.093 0.000 0.850 109 Q CB -0.358 28.310 28.738 -0.116 0.000 0.901 109 Q HN 0.523 nan 8.270 nan 0.000 0.422 110 D N -0.266 120.028 120.400 -0.177 0.000 2.263 110 D HA -0.104 4.533 4.640 -0.005 0.000 0.208 110 D C 1.973 178.244 176.300 -0.049 0.000 0.971 110 D CA 0.496 54.288 54.000 -0.347 0.000 0.867 110 D CB -0.211 39.983 40.800 -1.011 0.000 0.929 110 D HN 0.077 nan 8.370 nan 0.000 0.492 111 V N 1.088 121.096 119.914 0.155 0.000 2.380 111 V HA -0.211 3.906 4.120 -0.005 0.000 0.251 111 V C 2.077 178.253 176.094 0.135 0.000 1.063 111 V CA 1.117 63.596 62.300 0.298 0.000 1.055 111 V CB -0.288 31.684 31.823 0.248 0.000 0.657 111 V HN 0.235 nan 8.190 nan 0.000 0.455 112 L N 0.609 121.765 121.223 -0.111 0.000 2.591 112 L HA 0.209 4.546 4.340 -0.005 0.000 0.228 112 L C 2.355 179.101 176.870 -0.207 0.000 1.133 112 L CA 1.488 56.090 54.840 -0.396 0.000 0.880 112 L CB -1.821 40.063 42.059 -0.291 0.000 1.033 112 L HN 0.411 nan 8.230 nan 0.000 0.450 113 G N -0.360 108.394 108.800 -0.076 0.000 2.572 113 G HA2 0.002 3.959 3.960 -0.005 0.000 0.216 113 G HA3 0.002 3.959 3.960 -0.005 0.000 0.216 113 G C 0.721 175.667 174.900 0.075 0.000 1.133 113 G CA -0.033 45.053 45.100 -0.025 0.000 0.791 113 G HN 0.173 nan 8.290 nan 0.000 0.538 114 V N 2.097 122.118 119.914 0.178 0.000 2.421 114 V HA 0.043 4.160 4.120 -0.005 0.000 0.271 114 V C 1.234 177.488 176.094 0.266 0.000 1.031 114 V CA -0.242 62.224 62.300 0.276 0.000 1.032 114 V CB 1.082 33.138 31.823 0.389 0.000 1.009 114 V HN 0.209 nan 8.190 nan 0.000 0.477 115 Q N 3.591 123.486 119.800 0.157 0.000 1.916 115 Q HA -0.047 4.290 4.340 -0.005 0.000 0.203 115 Q C 0.502 176.575 176.000 0.121 0.000 0.983 115 Q CA 1.703 57.583 55.803 0.128 0.000 0.846 115 Q CB 0.041 28.824 28.738 0.075 0.000 0.909 115 Q HN 1.067 nan 8.270 nan 0.000 0.427 116 D N -2.551 117.884 120.400 0.059 0.000 2.744 116 D HA 0.108 4.745 4.640 -0.005 0.000 0.304 116 D C 0.522 176.804 176.300 -0.031 0.000 1.179 116 D CA -0.697 53.306 54.000 0.004 0.000 1.024 116 D CB 0.194 40.997 40.800 0.005 0.000 1.453 116 D HN -0.216 nan 8.370 nan 0.000 0.529 117 Q N -0.477 119.284 119.800 -0.066 0.000 2.181 117 Q HA -0.107 4.230 4.340 -0.005 0.000 0.205 117 Q C 0.662 176.628 176.000 -0.057 0.000 0.980 117 Q CA 1.343 57.090 55.803 -0.095 0.000 0.862 117 Q CB -0.352 28.329 28.738 -0.094 0.000 0.905 117 Q HN 0.631 nan 8.270 nan 0.000 0.429 118 A N 0.282 123.088 122.820 -0.023 0.000 3.051 118 A HA 0.219 4.536 4.320 -0.005 0.000 0.257 118 A C 0.568 178.154 177.584 0.003 0.000 1.785 118 A CA 0.203 52.237 52.037 -0.005 0.000 1.420 118 A CB -0.101 18.903 19.000 0.006 0.000 1.063 118 A HN 0.220 nan 8.150 nan 0.000 0.630 119 S N -0.392 115.305 115.700 -0.005 0.000 2.583 119 S HA 0.153 4.620 4.470 -0.005 0.000 0.264 119 S C -0.002 174.597 174.600 -0.001 0.000 1.008 119 S CA -0.251 57.958 58.200 0.013 0.000 1.435 119 S CB 0.207 63.430 63.200 0.039 0.000 1.236 119 S HN 0.522 nan 8.310 nan 0.000 0.669 120 I N 2.787 123.334 120.570 -0.038 0.000 2.377 120 I HA 0.361 4.528 4.170 -0.005 0.000 0.282 120 I C -2.501 173.598 176.117 -0.031 0.000 1.091 120 I CA -2.393 58.870 61.300 -0.063 0.000 1.207 120 I CB -0.197 37.700 38.000 -0.171 0.000 1.429 120 I HN -0.148 nan 8.210 nan 0.000 0.491 121 P HA -0.119 nan 4.420 nan 0.000 0.223 121 P C 1.256 178.572 177.300 0.028 0.000 1.151 121 P CA 1.001 64.108 63.100 0.011 0.000 0.787 121 P CB 0.224 31.934 31.700 0.016 0.000 0.788 122 E N -0.231 120.000 120.200 0.051 0.000 2.516 122 E HA -0.057 4.290 4.350 -0.005 0.000 0.199 122 E C 1.141 177.814 176.600 0.121 0.000 1.069 122 E CA 0.264 56.727 56.400 0.106 0.000 0.876 122 E CB -0.651 29.162 29.700 0.188 0.000 0.843 122 E HN 0.234 nan 8.360 nan 0.000 0.530 123 L N 2.996 124.252 121.223 0.056 0.000 2.713 123 L HA 0.056 4.393 4.340 -0.005 0.000 0.245 123 L C 0.036 176.879 176.870 -0.044 0.000 1.169 123 L CA 0.409 55.301 54.840 0.087 0.000 0.962 123 L CB -1.369 40.721 42.059 0.051 0.000 1.161 123 L HN 0.245 nan 8.230 nan 0.000 0.427 124 N N -0.682 117.984 118.700 -0.058 0.000 2.463 124 N HA 0.106 4.843 4.740 -0.005 0.000 0.270 124 N C 1.345 176.722 175.510 -0.221 0.000 1.205 124 N CA -0.660 52.296 53.050 -0.157 0.000 0.974 124 N CB 0.744 39.288 38.487 0.095 0.000 1.197 124 N HN 0.068 nan 8.380 nan 0.000 0.504 125 I N -2.547 117.778 120.570 -0.409 0.000 3.444 125 I HA -0.013 4.154 4.170 -0.005 0.000 0.287 125 I C -0.282 175.572 176.117 -0.439 0.000 1.302 125 I CA 0.626 61.666 61.300 -0.434 0.000 1.368 125 I CB -1.328 36.344 38.000 -0.547 0.000 1.048 125 I HN 0.555 nan 8.210 nan 0.000 0.487 126 Y N 0.961 121.230 120.300 -0.051 0.000 2.467 126 Y HA 0.316 4.864 4.550 -0.004 0.000 0.250 126 Y C 1.986 177.888 175.900 0.005 0.000 1.155 126 Y CA -0.089 58.001 58.100 -0.017 0.000 1.249 126 Y CB 0.269 38.714 38.460 -0.025 0.000 1.146 126 Y HN 0.220 nan 8.280 nan 0.000 0.524 127 Q N -1.739 118.145 119.800 0.140 0.000 2.101 127 Q HA 0.215 4.552 4.340 -0.005 0.000 0.236 127 Q C -0.592 175.498 176.000 0.150 0.000 0.772 127 Q CA 0.139 56.017 55.803 0.125 0.000 0.944 127 Q CB 1.297 30.106 28.738 0.118 0.000 1.171 127 Q HN 0.246 nan 8.270 nan 0.000 0.463 128 C N 0.529 119.929 119.300 0.168 0.000 2.340 128 C HA 0.594 5.051 4.460 -0.005 0.000 0.323 128 C C 1.455 176.565 174.990 0.200 0.000 1.260 128 C CA -0.343 58.840 59.018 0.276 0.000 1.464 128 C CB 0.764 28.757 27.740 0.422 0.000 2.156 128 C HN 0.621 nan 8.230 nan 0.000 0.476 129 G N 2.339 111.235 108.800 0.159 0.000 3.026 129 G HA2 0.202 4.159 3.960 -0.005 0.000 0.208 129 G HA3 0.202 4.159 3.960 -0.005 0.000 0.208 129 G C 0.612 175.546 174.900 0.056 0.000 1.169 129 G CA 0.292 45.437 45.100 0.075 0.000 0.788 129 G HN 0.783 nan 8.290 nan 0.000 0.533 130 S N -1.330 114.447 115.700 0.128 0.000 2.565 130 S HA 0.007 4.474 4.470 -0.005 0.000 0.207 130 S C 0.564 175.236 174.600 0.121 0.000 0.769 130 S CA -0.636 57.596 58.200 0.052 0.000 0.945 130 S CB -0.845 62.277 63.200 -0.130 0.000 1.653 130 S HN 0.504 nan 8.310 nan 0.000 0.509 131 Y N 1.655 122.026 120.300 0.118 0.000 2.384 131 Y HA -0.136 4.412 4.550 -0.003 0.000 0.289 131 Y C 2.217 178.216 175.900 0.165 0.000 1.152 131 Y CA 1.928 60.151 58.100 0.206 0.000 1.258 131 Y CB -0.767 37.806 38.460 0.187 0.000 0.979 131 Y HN 0.400 nan 8.280 nan 0.000 0.549 132 T N -0.375 113.836 114.554 -0.571 0.000 2.614 132 T HA -0.241 4.106 4.350 -0.005 0.000 0.263 132 T C 0.820 175.349 174.700 -0.285 0.000 1.055 132 T CA 1.154 62.908 62.100 -0.576 0.000 1.162 132 T CB -0.806 67.868 68.868 -0.322 0.000 0.863 132 T HN 0.387 nan 8.240 nan 0.000 0.414 133 E N 2.140 122.214 120.200 -0.210 0.000 2.562 133 E HA 0.067 4.414 4.350 -0.005 0.000 0.241 133 E C -0.756 175.701 176.600 -0.238 0.000 1.136 133 E CA 0.491 56.798 56.400 -0.156 0.000 0.952 133 E CB -0.580 29.045 29.700 -0.126 0.000 0.975 133 E HN 0.578 nan 8.360 nan 0.000 0.494 134 H N 1.344 120.388 119.070 -0.044 0.000 3.094 134 H HA 0.354 4.908 4.556 -0.004 0.000 0.335 134 H C -1.382 173.893 175.328 -0.088 0.000 1.254 134 H CA -0.828 55.167 56.048 -0.089 0.000 1.240 134 H CB 1.814 31.480 29.762 -0.161 0.000 1.936 134 H HN 0.236 nan 8.280 nan 0.000 0.536 135 S N 2.542 118.293 115.700 0.085 0.000 2.548 135 S HA 0.059 4.526 4.470 -0.005 0.000 0.168 135 S C 0.663 175.226 174.600 -0.062 0.000 1.068 135 S CA -0.496 57.701 58.200 -0.005 0.000 1.129 135 S CB -0.065 63.139 63.200 0.008 0.000 1.435 135 S HN 0.537 nan 8.310 nan 0.000 0.410 136 L N 3.273 124.413 121.223 -0.139 0.000 2.362 136 L HA 0.224 4.561 4.340 -0.005 0.000 0.219 136 L C 1.800 178.483 176.870 -0.311 0.000 1.134 136 L CA 1.897 56.593 54.840 -0.241 0.000 0.807 136 L CB -0.145 41.735 42.059 -0.297 0.000 0.927 136 L HN 0.626 nan 8.230 nan 0.000 0.447 137 E N 0.262 120.353 120.200 -0.181 0.000 2.012 137 E HA -0.243 4.104 4.350 -0.005 0.000 0.197 137 E C 1.716 178.288 176.600 -0.046 0.000 1.007 137 E CA 1.968 58.300 56.400 -0.114 0.000 0.816 137 E CB -0.103 29.568 29.700 -0.048 0.000 0.762 137 E HN 0.541 nan 8.360 nan 0.000 0.451 138 D N -0.387 120.000 120.400 -0.023 0.000 2.309 138 D HA -0.093 4.544 4.640 -0.005 0.000 0.212 138 D C 1.465 177.783 176.300 0.029 0.000 0.968 138 D CA 0.921 54.930 54.000 0.014 0.000 0.882 138 D CB -0.209 40.600 40.800 0.015 0.000 0.918 138 D HN 0.259 nan 8.370 nan 0.000 0.503 139 A N 0.331 123.152 122.820 0.001 0.000 1.835 139 A HA -0.211 4.106 4.320 -0.005 0.000 0.215 139 A C 1.866 179.545 177.584 0.157 0.000 1.199 139 A CA 1.421 53.487 52.037 0.049 0.000 0.615 139 A CB -1.039 17.968 19.000 0.012 0.000 0.838 139 A HN 0.379 nan 8.150 nan 0.000 0.444 140 H N -1.042 118.049 119.070 0.035 0.000 2.390 140 H HA -0.171 4.382 4.556 -0.005 0.000 0.298 140 H C 2.228 177.576 175.328 0.033 0.000 1.106 140 H CA 1.210 57.279 56.048 0.035 0.000 1.297 140 H CB 0.084 29.862 29.762 0.027 0.000 1.375 140 H HN 0.725 nan 8.280 nan 0.000 0.509 141 E N 1.232 121.528 120.200 0.160 0.000 2.005 141 E HA -0.195 4.151 4.350 -0.005 0.000 0.198 141 E C 2.243 178.901 176.600 0.096 0.000 1.010 141 E CA 1.408 57.867 56.400 0.099 0.000 0.825 141 E CB -0.090 29.651 29.700 0.068 0.000 0.769 141 E HN 0.364 nan 8.360 nan 0.000 0.456 142 I N 1.343 121.971 120.570 0.096 0.000 2.113 142 I HA -0.366 3.801 4.170 -0.005 0.000 0.242 142 I C 2.652 178.862 176.117 0.155 0.000 1.064 142 I CA 1.385 62.757 61.300 0.121 0.000 1.320 142 I CB -0.510 37.532 38.000 0.070 0.000 1.028 142 I HN 0.274 nan 8.210 nan 0.000 0.406 143 A N 0.793 123.697 122.820 0.139 0.000 1.848 143 A HA -0.320 3.997 4.320 -0.005 0.000 0.217 143 A C 2.318 179.941 177.584 0.064 0.000 1.220 143 A CA 2.322 54.431 52.037 0.121 0.000 0.645 143 A CB -0.825 18.245 19.000 0.117 0.000 0.842 143 A HN 0.333 nan 8.150 nan 0.000 0.451 144 K N -0.637 119.789 120.400 0.044 0.000 2.218 144 K HA -0.179 4.137 4.320 -0.005 0.000 0.205 144 K C 1.978 178.581 176.600 0.005 0.000 1.046 144 K CA 1.247 57.538 56.287 0.006 0.000 0.933 144 K CB -0.192 32.311 32.500 0.005 0.000 0.728 144 K HN 0.589 nan 8.250 nan 0.000 0.454 145 N N 0.641 119.362 118.700 0.034 0.000 2.331 145 N HA -0.106 4.630 4.740 -0.005 0.000 0.180 145 N C 1.512 177.021 175.510 -0.002 0.000 1.019 145 N CA 0.840 53.906 53.050 0.027 0.000 0.881 145 N CB 0.208 38.732 38.487 0.061 0.000 0.972 145 N HN -0.037 nan 8.380 nan 0.000 0.435 146 V N 1.867 121.783 119.914 0.003 0.000 2.407 146 V HA -0.124 3.993 4.120 -0.005 0.000 0.245 146 V C 2.096 178.081 176.094 -0.182 0.000 1.041 146 V CA 1.167 63.402 62.300 -0.107 0.000 1.040 146 V CB -0.347 31.414 31.823 -0.103 0.000 0.671 146 V HN 0.318 nan 8.190 nan 0.000 0.455 147 I N -0.220 120.274 120.570 -0.126 0.000 3.334 147 I HA 0.051 4.218 4.170 -0.005 0.000 0.282 147 I C 2.012 178.064 176.117 -0.109 0.000 1.313 147 I CA 1.118 62.338 61.300 -0.133 0.000 1.396 147 I CB -0.636 37.305 38.000 -0.099 0.000 1.054 147 I HN 0.176 nan 8.210 nan 0.000 0.495 148 A N 1.208 123.974 122.820 -0.091 0.000 2.035 148 A HA 0.190 4.507 4.320 -0.005 0.000 0.208 148 A C 2.349 179.883 177.584 -0.084 0.000 1.206 148 A CA 0.065 52.058 52.037 -0.073 0.000 0.773 148 A CB -0.083 18.889 19.000 -0.046 0.000 0.878 148 A HN 0.252 nan 8.150 nan 0.000 0.469 149 R N -0.587 119.853 120.500 -0.100 0.000 2.240 149 R HA 0.249 4.586 4.340 -0.005 0.000 0.203 149 R C 0.749 176.963 176.300 -0.144 0.000 1.011 149 R CA 0.540 56.577 56.100 -0.106 0.000 1.007 149 R CB -0.085 30.156 30.300 -0.098 0.000 0.911 149 R HN 0.629 nan 8.270 nan 0.000 0.468 150 G N 1.711 110.399 108.800 -0.186 0.000 3.068 150 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.685 150 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.685 150 G C -0.335 174.390 174.900 -0.292 0.000 1.142 150 G CA -0.765 44.201 45.100 -0.223 0.000 0.977 150 G HN 0.054 nan 8.290 nan 0.000 0.567 151 I N 2.812 123.137 120.570 -0.408 0.000 2.598 151 I HA 0.330 4.496 4.170 -0.005 0.000 0.284 151 I C 1.583 177.530 176.117 -0.282 0.000 1.140 151 I CA 0.787 61.795 61.300 -0.486 0.000 1.420 151 I CB 0.017 37.598 38.000 -0.698 0.000 1.387 151 I HN 0.751 nan 8.210 nan 0.000 0.553 152 G N 5.936 114.604 108.800 -0.220 0.000 2.714 152 G HA2 0.596 4.553 3.960 -0.005 0.000 0.197 152 G HA3 0.596 4.553 3.960 -0.005 0.000 0.197 152 G C -0.666 174.174 174.900 -0.100 0.000 1.449 152 G CA -0.285 44.735 45.100 -0.133 0.000 1.065 152 G HN 0.410 nan 8.290 nan 0.000 0.575 153 V N 0.391 120.267 119.914 -0.063 0.000 2.969 153 V HA 0.417 4.534 4.120 -0.005 0.000 0.304 153 V C -1.255 174.825 176.094 -0.024 0.000 1.192 153 V CA -1.005 61.271 62.300 -0.040 0.000 0.962 153 V CB 2.195 33.993 31.823 -0.042 0.000 1.045 153 V HN 0.676 nan 8.190 nan 0.000 0.428 154 N N 3.291 121.984 118.700 -0.010 0.000 2.272 154 N HA 0.542 5.278 4.740 -0.005 0.000 0.305 154 N C -1.383 174.130 175.510 0.005 0.000 1.103 154 N CA -0.698 52.349 53.050 -0.005 0.000 0.791 154 N CB 2.744 41.228 38.487 -0.006 0.000 1.356 154 N HN 0.719 nan 8.380 nan 0.000 0.486 155 K N 1.681 122.085 120.400 0.007 0.000 2.521 155 K HA 0.311 4.628 4.320 -0.005 0.000 0.248 155 K C -0.135 176.476 176.600 0.019 0.000 0.978 155 K CA -0.514 55.782 56.287 0.015 0.000 0.947 155 K CB 0.801 33.308 32.500 0.011 0.000 1.165 155 K HN 0.449 nan 8.250 nan 0.000 0.445 156 N N 0.000 118.716 118.700 0.027 0.000 1.763 156 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 156 N CA 0.000 53.069 53.050 0.031 0.000 0.885 156 N CB 0.000 38.513 38.487 0.044 0.000 1.341 156 N HN 0.000 nan 8.380 nan 0.000 0.667