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 1wpl_1_G DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GVQKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.304 176.300 0.006 0.000 0.893 48 R CA 0.000 56.102 56.100 0.003 0.000 0.921 48 R CB 0.000 30.300 30.300 0.001 0.000 0.687 49 P HA 0.423 nan 4.420 nan 0.000 0.274 49 P C -0.524 176.789 177.300 0.021 0.000 1.231 49 P CA -0.693 62.420 63.100 0.023 0.000 0.790 49 P CB 0.823 32.532 31.700 0.015 0.000 0.951 50 R N 0.693 121.216 120.500 0.038 0.000 2.784 50 R HA 0.287 4.629 4.340 0.004 0.000 0.266 50 R C 0.359 176.675 176.300 0.028 0.000 1.044 50 R CA 0.211 56.331 56.100 0.034 0.000 1.151 50 R CB 0.285 30.624 30.300 0.066 0.000 1.037 50 R HN 0.791 nan 8.270 nan 0.000 0.478 51 S N 0.463 116.177 115.700 0.024 0.000 2.667 51 S HA 0.248 4.721 4.470 0.004 0.000 0.292 51 S C 0.327 174.943 174.600 0.026 0.000 1.126 51 S CA -1.016 57.197 58.200 0.021 0.000 0.881 51 S CB 1.771 64.981 63.200 0.015 0.000 1.132 51 S HN 0.613 nan 8.310 nan 0.000 0.492 52 E N 1.149 121.365 120.200 0.025 0.000 2.153 52 E HA -0.130 4.223 4.350 0.004 0.000 0.194 52 E C 1.617 178.236 176.600 0.032 0.000 0.988 52 E CA 1.408 57.826 56.400 0.031 0.000 0.811 52 E CB -0.262 29.454 29.700 0.028 0.000 0.746 52 E HN 0.784 nan 8.360 nan 0.000 0.466 53 E N 0.631 120.847 120.200 0.026 0.000 2.072 53 E HA -0.155 4.198 4.350 0.004 0.000 0.191 53 E C 1.698 178.315 176.600 0.028 0.000 0.985 53 E CA 0.852 57.267 56.400 0.025 0.000 0.801 53 E CB -0.028 29.683 29.700 0.019 0.000 0.750 53 E HN 0.214 nan 8.360 nan 0.000 0.452 54 D N 0.907 121.322 120.400 0.025 0.000 2.123 54 D HA -0.138 4.504 4.640 0.004 0.000 0.196 54 D C 1.645 177.964 176.300 0.032 0.000 0.992 54 D CA 0.861 54.875 54.000 0.023 0.000 0.833 54 D CB -0.276 40.534 40.800 0.018 0.000 0.954 54 D HN 0.119 nan 8.370 nan 0.000 0.455 55 N N 1.018 119.743 118.700 0.041 0.000 2.188 55 N HA -0.113 4.629 4.740 0.004 0.000 0.184 55 N C 1.702 177.252 175.510 0.066 0.000 1.018 55 N CA 0.641 53.723 53.050 0.054 0.000 0.858 55 N CB -0.223 38.300 38.487 0.061 0.000 0.989 55 N HN 0.443 nan 8.380 nan 0.000 0.426 56 E N 0.717 120.955 120.200 0.063 0.000 2.047 56 E HA -0.034 4.318 4.350 0.004 0.000 0.191 56 E C 2.055 178.702 176.600 0.078 0.000 0.987 56 E CA 0.557 57.004 56.400 0.078 0.000 0.799 56 E CB -0.100 29.636 29.700 0.059 0.000 0.752 56 E HN 0.269 nan 8.360 nan 0.000 0.449 57 L N 1.218 122.473 121.223 0.054 0.000 2.046 57 L HA -0.180 4.162 4.340 0.004 0.000 0.208 57 L C 1.983 178.878 176.870 0.042 0.000 1.077 57 L CA 0.861 55.728 54.840 0.045 0.000 0.747 57 L CB -0.436 41.640 42.059 0.028 0.000 0.896 57 L HN 0.161 nan 8.230 nan 0.000 0.432 58 N N -0.197 118.524 118.700 0.035 0.000 2.424 58 N HA -0.058 4.684 4.740 0.004 0.000 0.178 58 N C 1.805 177.321 175.510 0.009 0.000 1.060 58 N CA 0.368 53.427 53.050 0.015 0.000 0.901 58 N CB 0.200 38.692 38.487 0.007 0.000 0.979 58 N HN 0.154 nan 8.380 nan 0.000 0.451 59 L N 2.404 123.656 121.223 0.049 0.000 2.013 59 L HA -0.090 4.252 4.340 0.004 0.000 0.212 59 L C -0.874 175.934 176.870 -0.103 0.000 1.073 59 L CA 2.175 57.039 54.840 0.039 0.000 0.753 59 L CB -1.359 40.825 42.059 0.207 0.000 0.890 59 L HN 0.025 nan 8.230 nan 0.000 0.432 60 P HA -0.115 nan 4.420 nan 0.000 0.215 60 P C 1.035 178.252 177.300 -0.139 0.000 1.157 60 P CA 1.723 64.797 63.100 -0.043 0.000 0.868 60 P CB -0.136 31.645 31.700 0.136 0.000 0.788 61 N N -0.927 117.724 118.700 -0.082 0.000 2.120 61 N HA -0.118 4.624 4.740 0.004 0.000 0.188 61 N C 1.650 177.068 175.510 -0.153 0.000 1.024 61 N CA 0.991 53.984 53.050 -0.095 0.000 0.852 61 N CB -1.038 37.411 38.487 -0.064 0.000 1.003 61 N HN 0.095 nan 8.380 nan 0.000 0.424 62 L N 0.319 121.445 121.223 -0.162 0.000 1.994 62 L HA -0.159 4.183 4.340 0.004 0.000 0.208 62 L C 2.436 179.181 176.870 -0.209 0.000 1.071 62 L CA 1.344 56.075 54.840 -0.181 0.000 0.745 62 L CB -0.645 41.370 42.059 -0.074 0.000 0.892 62 L HN 0.205 nan 8.230 nan 0.000 0.431 63 A N -0.070 122.534 122.820 -0.359 0.000 1.917 63 A HA -0.249 4.074 4.320 0.004 0.000 0.219 63 A C 2.500 179.905 177.584 -0.299 0.000 1.182 63 A CA 2.005 53.723 52.037 -0.533 0.000 0.633 63 A CB -0.844 17.284 19.000 -1.454 0.000 0.819 63 A HN 0.448 nan 8.150 nan 0.000 0.448 64 A N -0.318 122.357 122.820 -0.242 0.000 1.902 64 A HA 0.154 4.476 4.320 0.004 0.000 0.217 64 A C 2.503 180.017 177.584 -0.116 0.000 1.181 64 A CA 2.139 54.099 52.037 -0.128 0.000 0.623 64 A CB -0.975 17.971 19.000 -0.089 0.000 0.818 64 A HN 1.082 nan 8.150 nan 0.000 0.443 65 A N -1.511 121.204 122.820 -0.175 0.000 1.898 65 A HA -0.085 4.237 4.320 0.004 0.000 0.216 65 A C 2.100 179.559 177.584 -0.210 0.000 1.181 65 A CA 1.441 53.347 52.037 -0.218 0.000 0.620 65 A CB -0.820 17.982 19.000 -0.330 0.000 0.819 65 A HN 0.621 nan 8.150 nan 0.000 0.442 66 Y N -0.534 119.706 120.300 -0.100 0.000 2.293 66 Y HA -0.145 4.408 4.550 0.004 0.000 0.291 66 Y C 3.148 179.008 175.900 -0.066 0.000 1.137 66 Y CA 1.155 59.207 58.100 -0.081 0.000 1.202 66 Y CB -0.003 38.392 38.460 -0.109 0.000 0.990 66 Y HN 0.387 nan 8.280 nan 0.000 0.537 67 S N -0.957 114.776 115.700 0.055 0.000 2.368 67 S HA -0.212 4.260 4.470 0.004 0.000 0.224 67 S C 2.363 176.977 174.600 0.024 0.000 1.029 67 S CA 1.320 59.539 58.200 0.032 0.000 0.988 67 S CB -0.560 62.643 63.200 0.005 0.000 0.838 67 S HN 0.465 nan 8.310 nan 0.000 0.462 68 S N 0.880 116.579 115.700 -0.001 0.000 2.368 68 S HA -0.052 4.420 4.470 0.004 0.000 0.225 68 S C 1.816 176.421 174.600 0.009 0.000 1.030 68 S CA 1.407 59.604 58.200 -0.006 0.000 0.999 68 S CB -0.599 62.583 63.200 -0.030 0.000 0.844 68 S HN 0.593 nan 8.310 nan 0.000 0.459 69 I N 1.349 121.929 120.570 0.018 0.000 2.208 69 I HA -0.214 3.958 4.170 0.004 0.000 0.245 69 I C 2.328 178.478 176.117 0.054 0.000 1.097 69 I CA 1.243 62.569 61.300 0.043 0.000 1.363 69 I CB -0.446 37.607 38.000 0.087 0.000 1.051 69 I HN 0.332 nan 8.210 nan 0.000 0.413 70 L N 0.129 121.389 121.223 0.063 0.000 2.013 70 L HA -0.254 4.089 4.340 0.004 0.000 0.212 70 L C 2.825 179.716 176.870 0.035 0.000 1.073 70 L CA 1.621 56.491 54.840 0.050 0.000 0.753 70 L CB -0.649 41.439 42.059 0.048 0.000 0.890 70 L HN 0.198 nan 8.230 nan 0.000 0.432 71 R N -0.528 119.990 120.500 0.029 0.000 2.081 71 R HA -0.107 4.235 4.340 0.004 0.000 0.235 71 R C 2.374 178.686 176.300 0.020 0.000 1.131 71 R CA 1.585 57.698 56.100 0.022 0.000 0.960 71 R CB -0.366 29.945 30.300 0.018 0.000 0.856 71 R HN 0.275 nan 8.270 nan 0.000 0.436 72 S N 1.013 116.725 115.700 0.020 0.000 2.469 72 S HA -0.018 4.455 4.470 0.004 0.000 0.238 72 S C 1.728 176.342 174.600 0.022 0.000 0.998 72 S CA 0.759 58.970 58.200 0.018 0.000 0.957 72 S CB -0.012 63.197 63.200 0.015 0.000 0.764 72 S HN 0.248 nan 8.310 nan 0.000 0.514 73 L N -0.034 121.205 121.223 0.027 0.000 2.477 73 L HA 0.234 4.576 4.340 0.004 0.000 0.220 73 L C 1.783 178.667 176.870 0.023 0.000 1.106 73 L CA 0.553 55.410 54.840 0.028 0.000 0.851 73 L CB -0.124 41.956 42.059 0.035 0.000 0.994 73 L HN 0.498 nan 8.230 nan 0.000 0.462 74 G N -0.769 108.044 108.800 0.021 0.000 2.184 74 G HA2 -0.168 3.794 3.960 0.004 0.000 0.206 74 G HA3 -0.168 3.794 3.960 0.004 0.000 0.206 74 G C 0.181 175.092 174.900 0.018 0.000 0.995 74 G CA -0.451 44.660 45.100 0.018 0.000 0.651 74 G HN 0.169 nan 8.290 nan 0.000 0.511 75 E N 0.454 120.667 120.200 0.021 0.000 2.312 75 E HA 0.463 4.816 4.350 0.004 0.000 0.259 75 E C -0.681 175.931 176.600 0.021 0.000 1.122 75 E CA -0.371 56.042 56.400 0.021 0.000 0.922 75 E CB 1.164 30.878 29.700 0.024 0.000 1.109 75 E HN 0.223 nan 8.360 nan 0.000 0.442 76 D N 0.847 121.259 120.400 0.020 0.000 2.427 76 D HA 0.244 4.886 4.640 0.004 0.000 0.226 76 D C -2.099 174.216 176.300 0.025 0.000 1.076 76 D CA -2.185 51.828 54.000 0.021 0.000 0.849 76 D CB 1.317 42.128 40.800 0.018 0.000 1.052 76 D HN -0.090 nan 8.370 nan 0.000 0.515 77 P HA -0.127 nan 4.420 nan 0.000 0.226 77 P C 0.939 178.261 177.300 0.038 0.000 1.146 77 P CA 0.828 63.950 63.100 0.036 0.000 0.773 77 P CB 0.313 32.037 31.700 0.039 0.000 0.772 78 Q N -1.321 118.498 119.800 0.031 0.000 2.269 78 Q HA 0.010 4.352 4.340 0.004 0.000 0.201 78 Q C 1.089 177.104 176.000 0.025 0.000 0.946 78 Q CA 0.359 56.180 55.803 0.030 0.000 0.877 78 Q CB -0.484 28.269 28.738 0.025 0.000 0.963 78 Q HN 0.300 nan 8.270 nan 0.000 0.472 79 R N 1.863 122.376 120.500 0.022 0.000 2.587 79 R HA -0.162 4.180 4.340 0.004 0.000 0.268 79 R C 1.163 177.474 176.300 0.018 0.000 0.978 79 R CA 0.330 56.441 56.100 0.018 0.000 1.097 79 R CB 0.591 30.901 30.300 0.017 0.000 0.917 79 R HN 0.103 nan 8.270 nan 0.000 0.414 80 Q N 3.220 123.029 119.800 0.014 0.000 1.978 80 Q HA -0.159 4.184 4.340 0.004 0.000 0.211 80 Q C 1.548 177.556 176.000 0.013 0.000 1.013 80 Q CA 2.676 58.486 55.803 0.012 0.000 0.869 80 Q CB -0.847 27.896 28.738 0.008 0.000 0.953 80 Q HN 0.898 nan 8.270 nan 0.000 0.415 81 G N -1.013 107.794 108.800 0.011 0.000 2.990 81 G HA2 0.061 4.023 3.960 0.004 0.000 0.206 81 G HA3 0.061 4.023 3.960 0.004 0.000 0.206 81 G C 0.612 175.520 174.900 0.013 0.000 1.169 81 G CA 0.208 45.314 45.100 0.009 0.000 0.819 81 G HN 0.317 nan 8.290 nan 0.000 0.517 82 L N -0.490 120.745 121.223 0.020 0.000 2.966 82 L HA 0.465 4.807 4.340 0.004 0.000 0.262 82 L C 2.208 179.103 176.870 0.041 0.000 1.165 82 L CA 0.255 55.109 54.840 0.025 0.000 0.978 82 L CB 0.078 42.151 42.059 0.023 0.000 1.337 82 L HN 0.104 nan 8.230 nan 0.000 0.563 83 L N -0.366 120.884 121.223 0.045 0.000 1.989 83 L HA -0.234 4.108 4.340 0.004 0.000 0.211 83 L C 1.685 178.619 176.870 0.108 0.000 1.071 83 L CA 1.532 56.411 54.840 0.066 0.000 0.749 83 L CB -0.303 41.785 42.059 0.048 0.000 0.890 83 L HN 0.210 nan 8.230 nan 0.000 0.431 84 K N -0.998 119.459 120.400 0.095 0.000 2.458 84 K HA 0.056 4.379 4.320 0.004 0.000 0.194 84 K C 1.700 178.384 176.600 0.140 0.000 1.024 84 K CA 0.212 56.587 56.287 0.147 0.000 1.108 84 K CB 0.190 32.740 32.500 0.083 0.000 0.846 84 K HN 0.278 nan 8.250 nan 0.000 0.518 85 T N 1.847 116.447 114.554 0.076 0.000 2.708 85 T HA -0.082 4.271 4.350 0.004 0.000 0.266 85 T C -1.040 173.644 174.700 -0.026 0.000 1.037 85 T CA 1.092 63.199 62.100 0.012 0.000 1.146 85 T CB -0.829 68.035 68.868 -0.007 0.000 0.865 85 T HN 0.126 nan 8.240 nan 0.000 0.435 86 P HA -0.103 nan 4.420 nan 0.000 0.216 86 P C 0.596 177.722 177.300 -0.290 0.000 1.150 86 P CA 1.122 64.150 63.100 -0.120 0.000 0.843 86 P CB -0.163 31.456 31.700 -0.135 0.000 0.787 87 W N -0.664 120.638 121.300 0.003 0.000 2.453 87 W HA 0.080 4.742 4.660 0.003 0.000 0.289 87 W C 2.578 179.066 176.519 -0.051 0.000 1.215 87 W CA 0.621 57.962 57.345 -0.006 0.000 1.297 87 W CB -0.719 28.735 29.460 -0.010 0.000 1.113 87 W HN -0.171 nan 8.180 nan 0.000 0.551 88 R N 0.139 120.695 120.500 0.094 0.000 2.075 88 R HA -0.066 4.276 4.340 0.004 0.000 0.232 88 R C 2.352 178.564 176.300 -0.147 0.000 1.126 88 R CA 1.483 57.572 56.100 -0.018 0.000 0.963 88 R CB -0.862 29.422 30.300 -0.026 0.000 0.858 88 R HN 0.136 nan 8.270 nan 0.000 0.435 89 A N 1.289 123.955 122.820 -0.257 0.000 1.877 89 A HA -0.109 4.214 4.320 0.004 0.000 0.216 89 A C 2.372 179.682 177.584 -0.457 0.000 1.186 89 A CA 1.686 53.410 52.037 -0.520 0.000 0.620 89 A CB -0.686 17.733 19.000 -0.969 0.000 0.822 89 A HN 0.390 nan 8.150 nan 0.000 0.443 90 A N -1.041 121.642 122.820 -0.228 0.000 1.877 90 A HA -0.094 4.228 4.320 0.004 0.000 0.216 90 A C 2.311 179.889 177.584 -0.009 0.000 1.186 90 A CA 2.334 54.399 52.037 0.047 0.000 0.620 90 A CB -1.332 17.664 19.000 -0.006 0.000 0.822 90 A HN 0.427 nan 8.150 nan 0.000 0.443 91 T N 0.267 114.802 114.554 -0.032 0.000 2.746 91 T HA -0.021 4.331 4.350 0.004 0.000 0.267 91 T C 2.199 176.826 174.700 -0.121 0.000 1.039 91 T CA 1.567 63.655 62.100 -0.020 0.000 1.142 91 T CB -0.425 68.448 68.868 0.008 0.000 0.866 91 T HN 0.599 nan 8.240 nan 0.000 0.444 92 A N 1.323 123.986 122.820 -0.262 0.000 1.877 92 A HA -0.056 4.266 4.320 0.004 0.000 0.216 92 A C 2.224 179.328 177.584 -0.801 0.000 1.186 92 A CA 1.787 53.475 52.037 -0.582 0.000 0.620 92 A CB -0.654 17.997 19.000 -0.581 0.000 0.822 92 A HN 0.408 nan 8.150 nan 0.000 0.443 93 M N -0.013 119.366 119.600 -0.367 0.000 2.279 93 M HA -0.140 4.342 4.480 0.004 0.000 0.264 93 M C 1.976 178.286 176.300 0.017 0.000 1.062 93 M CA 1.612 56.870 55.300 -0.069 0.000 1.099 93 M CB -0.610 32.102 32.600 0.186 0.000 1.394 93 M HN 0.526 nan 8.290 nan 0.000 0.426 94 Q N -1.747 118.053 119.800 -0.001 0.000 2.123 94 Q HA -0.126 4.216 4.340 0.004 0.000 0.199 94 Q C 1.992 178.026 176.000 0.056 0.000 0.966 94 Q CA 1.503 57.341 55.803 0.059 0.000 0.845 94 Q CB -0.313 28.464 28.738 0.065 0.000 0.907 94 Q HN 0.594 nan 8.270 nan 0.000 0.439 95 F N 0.281 120.141 119.950 -0.149 0.000 2.186 95 F HA -0.131 4.396 4.527 0.000 0.000 0.299 95 F C 1.593 177.415 175.800 0.037 0.000 1.090 95 F CA 1.228 59.165 58.000 -0.105 0.000 1.307 95 F CB -0.070 38.813 39.000 -0.196 0.000 1.019 95 F HN -0.025 nan 8.300 nan 0.000 0.489 96 F N -0.195 119.817 119.950 0.103 0.000 2.333 96 F HA -0.157 4.372 4.527 0.003 0.000 0.300 96 F C 1.918 177.650 175.800 -0.113 0.000 1.083 96 F CA 0.889 58.889 58.000 0.000 0.000 1.395 96 F CB -0.510 38.526 39.000 0.060 0.000 1.056 96 F HN 0.035 nan 8.300 nan 0.000 0.529 97 T N -2.525 112.080 114.554 0.086 0.000 3.215 97 T HA 0.092 4.444 4.350 0.004 0.000 0.271 97 T C 1.091 175.725 174.700 -0.110 0.000 1.012 97 T CA -0.570 61.505 62.100 -0.041 0.000 0.899 97 T CB -0.300 68.682 68.868 0.189 0.000 1.089 97 T HN 0.347 nan 8.240 nan 0.000 0.552 98 K N 0.797 121.094 120.400 -0.173 0.000 2.574 98 K HA 0.126 4.448 4.320 0.004 0.000 0.193 98 K C 2.035 178.525 176.600 -0.183 0.000 1.035 98 K CA 0.800 56.985 56.287 -0.170 0.000 0.982 98 K CB -0.546 31.777 32.500 -0.294 0.000 0.795 98 K HN 0.327 nan 8.250 nan 0.000 0.491 99 G N 0.614 109.247 108.800 -0.279 0.000 2.448 99 G HA2 -0.185 3.777 3.960 0.004 0.000 0.218 99 G HA3 -0.185 3.777 3.960 0.004 0.000 0.218 99 G C 0.915 175.696 174.900 -0.198 0.000 1.135 99 G CA 0.175 45.102 45.100 -0.289 0.000 0.784 99 G HN 0.403 nan 8.290 nan 0.000 0.543 100 Y N 1.053 121.316 120.300 -0.061 0.000 2.497 100 Y HA -0.083 4.469 4.550 0.004 0.000 0.292 100 Y C 2.854 178.727 175.900 -0.046 0.000 1.137 100 Y CA 1.032 59.108 58.100 -0.041 0.000 1.285 100 Y CB 0.194 38.645 38.460 -0.015 0.000 0.991 100 Y HN 0.371 nan 8.280 nan 0.000 0.556 101 Q N 0.605 120.454 119.800 0.081 0.000 2.222 101 Q HA 0.199 4.541 4.340 0.004 0.000 0.206 101 Q C -0.641 175.354 176.000 -0.010 0.000 0.877 101 Q CA 0.164 55.988 55.803 0.035 0.000 0.958 101 Q CB 0.139 28.893 28.738 0.026 0.000 1.075 101 Q HN 0.421 nan 8.270 nan 0.000 0.483 102 E N 0.582 120.760 120.200 -0.037 0.000 2.343 102 E HA 0.428 4.781 4.350 0.004 0.000 0.270 102 E C -1.480 175.070 176.600 -0.084 0.000 0.895 102 E CA -0.686 55.672 56.400 -0.071 0.000 0.767 102 E CB 2.414 32.046 29.700 -0.113 0.000 1.248 102 E HN 0.041 nan 8.360 nan 0.000 0.440 103 T N 1.278 115.785 114.554 -0.079 0.000 2.861 103 T HA 0.225 4.577 4.350 0.004 0.000 0.287 103 T C 0.572 175.216 174.700 -0.093 0.000 1.003 103 T CA -0.531 61.524 62.100 -0.075 0.000 0.977 103 T CB 1.002 69.853 68.868 -0.029 0.000 0.996 103 T HN 0.482 nan 8.240 nan 0.000 0.448 104 I N 4.352 124.856 120.570 -0.109 0.000 2.423 104 I HA -0.096 4.077 4.170 0.004 0.000 0.254 104 I C 2.271 178.369 176.117 -0.031 0.000 1.151 104 I CA 1.690 62.941 61.300 -0.082 0.000 1.421 104 I CB -0.327 37.675 38.000 0.003 0.000 1.079 104 I HN 0.740 nan 8.210 nan 0.000 0.431 105 S N 0.709 116.399 115.700 -0.018 0.000 2.368 105 S HA -0.268 4.205 4.470 0.004 0.000 0.226 105 S C 1.678 176.270 174.600 -0.014 0.000 1.044 105 S CA 1.819 60.014 58.200 -0.008 0.000 1.062 105 S CB -0.685 62.513 63.200 -0.004 0.000 0.931 105 S HN 0.575 nan 8.310 nan 0.000 0.440 106 D N 1.208 121.595 120.400 -0.022 0.000 2.108 106 D HA -0.110 4.533 4.640 0.004 0.000 0.190 106 D C 2.209 178.497 176.300 -0.020 0.000 0.995 106 D CA 1.506 55.494 54.000 -0.020 0.000 0.834 106 D CB -0.735 40.049 40.800 -0.027 0.000 0.967 106 D HN 0.299 nan 8.370 nan 0.000 0.446 107 V N 1.444 121.340 119.914 -0.030 0.000 2.407 107 V HA -0.189 3.933 4.120 0.004 0.000 0.248 107 V C 2.508 178.590 176.094 -0.019 0.000 1.055 107 V CA 0.954 63.238 62.300 -0.027 0.000 1.049 107 V CB -0.565 31.234 31.823 -0.040 0.000 0.662 107 V HN 0.124 nan 8.190 nan 0.000 0.455 108 L N 0.499 121.711 121.223 -0.017 0.000 2.675 108 L HA 0.054 4.397 4.340 0.004 0.000 0.238 108 L C 1.377 178.242 176.870 -0.008 0.000 1.155 108 L CA 0.903 55.736 54.840 -0.013 0.000 0.881 108 L CB -0.354 41.704 42.059 -0.003 0.000 1.008 108 L HN 0.321 nan 8.230 nan 0.000 0.443 109 N N -0.491 118.206 118.700 -0.005 0.000 2.204 109 N HA 0.098 4.840 4.740 0.004 0.000 0.219 109 N C -0.394 175.119 175.510 0.005 0.000 1.151 109 N CA 0.129 53.180 53.050 0.001 0.000 0.867 109 N CB 0.494 38.981 38.487 0.001 0.000 1.043 109 N HN 0.321 nan 8.380 nan 0.000 0.516 110 D N 0.165 120.567 120.400 0.003 0.000 2.670 110 D HA 0.179 4.821 4.640 0.004 0.000 0.255 110 D C 0.211 176.519 176.300 0.014 0.000 1.286 110 D CA -0.113 53.893 54.000 0.010 0.000 0.830 110 D CB 0.549 41.353 40.800 0.007 0.000 1.065 110 D HN 0.057 nan 8.370 nan 0.000 0.486 111 A N 0.668 123.496 122.820 0.013 0.000 2.371 111 A HA 0.576 4.899 4.320 0.004 0.000 0.257 111 A C 0.159 177.769 177.584 0.044 0.000 1.089 111 A CA -0.102 51.944 52.037 0.016 0.000 0.794 111 A CB 0.596 19.600 19.000 0.007 0.000 1.029 111 A HN 0.221 nan 8.150 nan 0.000 0.488 112 I N 0.890 121.492 120.570 0.053 0.000 2.509 112 I HA 0.283 4.455 4.170 0.004 0.000 0.293 112 I C -0.638 175.537 176.117 0.098 0.000 1.020 112 I CA -0.452 60.897 61.300 0.083 0.000 1.088 112 I CB 1.914 39.957 38.000 0.071 0.000 1.267 112 I HN 0.718 nan 8.210 nan 0.000 0.430 113 F N 5.717 125.671 119.950 0.005 0.000 2.456 113 F HA 0.363 4.892 4.527 0.003 0.000 0.358 113 F C -0.235 175.555 175.800 -0.016 0.000 1.095 113 F CA 0.478 58.477 58.000 -0.002 0.000 1.216 113 F CB 0.404 39.400 39.000 -0.006 0.000 1.125 113 F HN 0.440 nan 8.300 nan 0.000 0.549 114 D N 5.094 125.044 120.400 -0.750 0.000 2.400 114 D HA 0.060 4.702 4.640 0.004 0.000 0.197 114 D C -0.725 175.228 176.300 -0.580 0.000 1.295 114 D CA -0.291 53.395 54.000 -0.524 0.000 0.878 114 D CB 0.599 41.242 40.800 -0.262 0.000 1.659 114 D HN 0.738 nan 8.370 nan 0.000 0.546 115 E N 2.038 121.904 120.200 -0.557 0.000 2.569 115 E HA 0.179 4.532 4.350 0.004 0.000 0.205 115 E C -0.545 175.940 176.600 -0.191 0.000 1.006 115 E CA -0.325 55.872 56.400 -0.338 0.000 0.985 115 E CB 0.378 29.906 29.700 -0.288 0.000 1.060 115 E HN 0.116 nan 8.360 nan 0.000 0.460 116 D N 0.634 120.882 120.400 -0.254 0.000 2.379 116 D HA 0.057 4.699 4.640 0.004 0.000 0.208 116 D C -0.214 176.039 176.300 -0.079 0.000 1.065 116 D CA 0.240 54.127 54.000 -0.188 0.000 0.848 116 D CB 0.079 40.728 40.800 -0.251 0.000 0.949 116 D HN 0.433 nan 8.370 nan 0.000 0.509 117 H N 0.744 119.784 119.070 -0.049 0.000 2.410 117 H HA 0.162 4.720 4.556 0.003 0.000 0.232 117 H C -0.608 174.692 175.328 -0.048 0.000 1.535 117 H CA -0.598 55.425 56.048 -0.042 0.000 1.310 117 H CB 0.385 30.124 29.762 -0.038 0.000 1.518 117 H HN -0.188 nan 8.280 nan 0.000 0.545 118 D N 3.308 123.751 120.400 0.072 0.000 2.508 118 D HA -0.000 4.642 4.640 0.004 0.000 0.224 118 D C -0.139 176.165 176.300 0.006 0.000 1.171 118 D CA -0.090 53.924 54.000 0.024 0.000 1.006 118 D CB 0.035 40.842 40.800 0.012 0.000 1.073 118 D HN 0.709 nan 8.370 nan 0.000 0.513 119 E N 1.495 121.685 120.200 -0.015 0.000 2.430 119 E HA 0.233 4.586 4.350 0.004 0.000 0.279 119 E C -1.004 175.547 176.600 -0.082 0.000 1.003 119 E CA -1.106 55.267 56.400 -0.044 0.000 0.801 119 E CB 0.851 30.520 29.700 -0.051 0.000 1.313 119 E HN 0.162 nan 8.360 nan 0.000 0.459 120 M N 2.291 121.849 119.600 -0.071 0.000 2.162 120 M HA 0.270 4.753 4.480 0.004 0.000 0.356 120 M C -1.445 174.788 176.300 -0.112 0.000 1.303 120 M CA -0.527 54.730 55.300 -0.071 0.000 1.116 120 M CB 0.973 33.568 32.600 -0.009 0.000 1.632 120 M HN 0.435 nan 8.290 nan 0.000 0.469 121 V N 7.369 127.130 119.914 -0.255 0.000 2.384 121 V HA 0.509 4.632 4.120 0.004 0.000 0.287 121 V C -0.223 175.833 176.094 -0.063 0.000 1.020 121 V CA -0.498 61.652 62.300 -0.250 0.000 0.850 121 V CB 1.395 32.887 31.823 -0.551 0.000 0.987 121 V HN 0.778 nan 8.190 nan 0.000 0.436 122 I N 4.629 125.239 120.570 0.066 0.000 2.608 122 I HA 0.553 4.725 4.170 0.004 0.000 0.295 122 I C -0.914 175.295 176.117 0.154 0.000 1.049 122 I CA -0.922 60.491 61.300 0.188 0.000 1.063 122 I CB 2.563 40.702 38.000 0.232 0.000 1.248 122 I HN 0.248 nan 8.210 nan 0.000 0.424 123 V N 6.066 126.093 119.914 0.189 0.000 2.357 123 V HA 0.300 4.423 4.120 0.004 0.000 0.281 123 V C -0.169 176.029 176.094 0.173 0.000 1.015 123 V CA -0.693 61.693 62.300 0.145 0.000 0.827 123 V CB 1.322 33.220 31.823 0.125 0.000 1.018 123 V HN 0.754 nan 8.190 nan 0.000 0.432 124 K N 1.935 122.436 120.400 0.169 0.000 2.168 124 K HA 0.671 4.993 4.320 0.004 0.000 0.239 124 K C -0.321 176.410 176.600 0.217 0.000 0.999 124 K CA -0.726 55.730 56.287 0.282 0.000 0.900 124 K CB 1.056 33.671 32.500 0.192 0.000 1.111 124 K HN 0.283 nan 8.250 nan 0.000 0.452 125 D N 0.180 120.766 120.400 0.310 0.000 2.723 125 D HA -0.161 4.482 4.640 0.004 0.000 0.236 125 D C -0.734 175.551 176.300 -0.025 0.000 1.138 125 D CA 0.877 54.939 54.000 0.104 0.000 0.676 125 D CB -1.211 39.663 40.800 0.123 0.000 1.069 125 D HN 0.524 nan 8.370 nan 0.000 0.430 126 I N 1.243 121.754 120.570 -0.099 0.000 2.363 126 I HA 0.007 4.179 4.170 0.004 0.000 0.292 126 I C 1.018 177.019 176.117 -0.194 0.000 1.075 126 I CA -0.195 61.042 61.300 -0.105 0.000 1.333 126 I CB 0.501 38.447 38.000 -0.090 0.000 1.415 126 I HN -0.164 nan 8.210 nan 0.000 0.502 127 D N 7.948 128.235 120.400 -0.190 0.000 2.455 127 D HA 0.216 4.858 4.640 0.004 0.000 0.241 127 D C -0.128 175.782 176.300 -0.650 0.000 1.138 127 D CA 0.468 54.242 54.000 -0.376 0.000 0.877 127 D CB 1.154 41.815 40.800 -0.231 0.000 1.187 127 D HN 0.365 nan 8.370 nan 0.000 0.451 128 M N 1.115 120.168 119.600 -0.911 0.000 2.326 128 M HA 0.583 5.065 4.480 0.004 0.000 0.292 128 M C -2.132 173.528 176.300 -1.066 0.000 1.081 128 M CA -0.645 54.143 55.300 -0.853 0.000 0.919 128 M CB 1.675 34.018 32.600 -0.428 0.000 1.634 128 M HN -0.015 nan 8.290 nan 0.000 0.451 129 F N 1.158 120.972 119.950 -0.226 0.000 2.518 129 F HA 0.876 5.404 4.527 0.002 0.000 0.323 129 F C 0.150 175.683 175.800 -0.445 0.000 1.129 129 F CA -0.619 57.192 58.000 -0.316 0.000 0.920 129 F CB 2.072 40.942 39.000 -0.217 0.000 1.160 129 F HN 0.866 nan 8.300 nan 0.000 0.440 130 S N 2.706 118.064 115.700 -0.570 0.000 2.685 130 S HA 0.802 5.275 4.470 0.004 0.000 0.282 130 S C -1.401 172.826 174.600 -0.622 0.000 1.159 130 S CA -0.742 57.036 58.200 -0.704 0.000 0.833 130 S CB 1.391 63.908 63.200 -1.138 0.000 1.151 130 S HN 0.479 nan 8.310 nan 0.000 0.485 131 M N 2.601 122.020 119.600 -0.301 0.000 2.243 131 M HA 0.324 4.807 4.480 0.004 0.000 0.324 131 M C -0.197 176.231 176.300 0.214 0.000 1.031 131 M CA -0.536 54.746 55.300 -0.031 0.000 0.949 131 M CB 0.542 33.160 32.600 0.030 0.000 1.615 131 M HN 0.918 nan 8.290 nan 0.000 0.430 132 C N 2.637 122.144 119.300 0.344 0.000 2.637 132 C HA 0.211 4.673 4.460 0.004 0.000 0.418 132 C C 1.490 176.557 174.990 0.129 0.000 1.319 132 C CA -0.363 58.805 59.018 0.250 0.000 1.949 132 C CB -0.454 27.387 27.740 0.167 0.000 2.639 132 C HN 1.054 nan 8.230 nan 0.000 0.594 133 E N 1.156 121.369 120.200 0.021 0.000 2.347 133 E HA -0.168 4.184 4.350 0.004 0.000 0.196 133 E C 1.260 177.916 176.600 0.094 0.000 1.008 133 E CA 1.236 57.670 56.400 0.058 0.000 0.852 133 E CB -0.415 29.319 29.700 0.056 0.000 0.783 133 E HN 0.969 nan 8.360 nan 0.000 0.505 134 H N -0.282 118.775 119.070 -0.021 0.000 2.363 134 H HA 0.017 4.576 4.556 0.004 0.000 0.301 134 H C 0.940 176.021 175.328 -0.411 0.000 1.074 134 H CA 1.400 57.300 56.048 -0.246 0.000 1.354 134 H CB 0.159 29.705 29.762 -0.359 0.000 1.397 134 H HN 0.364 nan 8.280 nan 0.000 0.516 135 H N -1.014 118.172 119.070 0.194 0.000 3.170 135 H HA 0.261 4.819 4.556 0.003 0.000 0.264 135 H C 0.209 175.611 175.328 0.123 0.000 1.113 135 H CA -0.076 56.055 56.048 0.138 0.000 1.194 135 H CB 0.930 30.767 29.762 0.124 0.000 1.553 135 H HN 0.017 nan 8.280 nan 0.000 0.538 136 L N 0.808 122.162 121.223 0.219 0.000 3.717 136 L HA -0.185 4.158 4.340 0.004 0.000 0.411 136 L C -1.034 175.943 176.870 0.179 0.000 1.233 136 L CA -0.058 54.894 54.840 0.187 0.000 0.917 136 L CB -1.788 40.376 42.059 0.174 0.000 1.902 136 L HN 0.079 nan 8.230 nan 0.000 0.894 137 V N -0.283 119.741 119.914 0.183 0.000 2.715 137 V HA 0.590 4.712 4.120 0.004 0.000 0.310 137 V C -1.729 174.424 176.094 0.099 0.000 1.054 137 V CA -1.270 61.106 62.300 0.127 0.000 0.928 137 V CB 2.110 34.004 31.823 0.120 0.000 1.007 137 V HN -0.025 nan 8.190 nan 0.000 0.437 138 P HA 0.370 nan 4.420 nan 0.000 0.277 138 P C -1.285 176.037 177.300 0.037 0.000 1.240 138 P CA -0.232 62.833 63.100 -0.059 0.000 0.798 138 P CB 0.926 32.492 31.700 -0.224 0.000 0.979 139 F N 1.243 121.079 119.950 -0.189 0.000 2.507 139 F HA 0.671 5.201 4.527 0.006 0.000 0.325 139 F C -0.713 174.989 175.800 -0.163 0.000 1.116 139 F CA -1.505 56.335 58.000 -0.266 0.000 0.930 139 F CB 1.278 39.845 39.000 -0.721 0.000 1.146 139 F HN 0.238 nan 8.300 nan 0.000 0.447 140 V N 0.766 120.688 119.914 0.013 0.000 3.001 140 V HA 1.117 5.239 4.120 0.004 0.000 0.314 140 V C -0.236 175.855 176.094 -0.005 0.000 1.099 140 V CA -0.065 62.215 62.300 -0.033 0.000 0.989 140 V CB 1.104 33.008 31.823 0.135 0.000 1.040 140 V HN 1.633 nan 8.190 nan 0.000 0.434 141 G N 2.275 111.006 108.800 -0.116 0.000 2.452 141 G HA2 0.453 4.415 3.960 0.004 0.000 0.224 141 G HA3 0.453 4.415 3.960 0.004 0.000 0.224 141 G C -1.445 173.340 174.900 -0.190 0.000 1.208 141 G CA -0.882 44.169 45.100 -0.082 0.000 0.946 141 G HN 0.860 nan 8.290 nan 0.000 0.481 142 R N -1.149 119.251 120.500 -0.166 0.000 2.807 142 R HA 0.724 5.066 4.340 0.004 0.000 0.276 142 R C -1.328 174.742 176.300 -0.384 0.000 0.979 142 R CA -0.753 55.179 56.100 -0.280 0.000 0.928 142 R CB 2.697 32.849 30.300 -0.247 0.000 1.191 142 R HN 0.367 nan 8.270 nan 0.000 0.471 143 V N 2.411 122.064 119.914 -0.435 0.000 2.555 143 V HA 0.384 4.506 4.120 0.004 0.000 0.302 143 V C -0.657 175.165 176.094 -0.454 0.000 1.038 143 V CA -0.845 61.242 62.300 -0.356 0.000 0.887 143 V CB 1.787 33.511 31.823 -0.164 0.000 0.991 143 V HN 0.676 nan 8.190 nan 0.000 0.434 144 H N 4.831 123.941 119.070 0.067 0.000 2.589 144 H HA 0.614 5.173 4.556 0.004 0.000 0.335 144 H C -0.832 174.645 175.328 0.249 0.000 1.019 144 H CA -0.411 55.704 56.048 0.112 0.000 1.213 144 H CB 2.097 31.879 29.762 0.032 0.000 1.472 144 H HN 0.460 nan 8.280 nan 0.000 0.508 145 I N 1.608 122.389 120.570 0.351 0.000 2.530 145 I HA 0.556 4.728 4.170 0.004 0.000 0.297 145 I C 0.393 176.729 176.117 0.366 0.000 1.011 145 I CA -0.666 60.805 61.300 0.285 0.000 1.107 145 I CB 2.470 40.557 38.000 0.144 0.000 1.285 145 I HN 0.617 nan 8.210 nan 0.000 0.436 146 G N 4.409 113.274 108.800 0.108 0.000 2.706 146 G HA2 0.693 4.655 3.960 0.004 0.000 0.297 146 G HA3 0.693 4.655 3.960 0.004 0.000 0.297 146 G C -1.944 172.819 174.900 -0.229 0.000 1.403 146 G CA -0.409 44.723 45.100 0.052 0.000 0.954 146 G HN 0.598 nan 8.290 nan 0.000 0.500 147 Y N -0.305 119.927 120.300 -0.113 0.000 2.638 147 Y HA 0.805 5.357 4.550 0.003 0.000 0.335 147 Y C -2.201 173.784 175.900 0.141 0.000 1.155 147 Y CA -1.947 56.049 58.100 -0.174 0.000 1.046 147 Y CB 1.602 39.948 38.460 -0.189 0.000 1.303 147 Y HN 0.505 nan 8.280 nan 0.000 0.460 148 L N 4.748 126.127 121.223 0.260 0.000 2.342 148 L HA 0.590 4.933 4.340 0.004 0.000 0.276 148 L C -2.590 174.396 176.870 0.192 0.000 0.997 148 L CA -2.841 52.087 54.840 0.147 0.000 0.838 148 L CB 1.601 43.786 42.059 0.211 0.000 1.224 148 L HN 0.613 nan 8.230 nan 0.000 0.416 149 P HA 0.239 nan 4.420 nan 0.000 0.276 149 P C -0.454 176.889 177.300 0.072 0.000 1.244 149 P CA -0.152 63.060 63.100 0.187 0.000 0.801 149 P CB 1.999 33.814 31.700 0.191 0.000 1.006 150 N N 0.552 119.273 118.700 0.036 0.000 2.604 150 N HA 0.104 4.846 4.740 0.004 0.000 0.234 150 N C 1.282 176.745 175.510 -0.078 0.000 1.064 150 N CA 0.067 53.114 53.050 -0.005 0.000 1.202 150 N CB 0.256 38.747 38.487 0.007 0.000 1.575 150 N HN 0.368 nan 8.380 nan 0.000 0.619 151 K N 0.009 120.339 120.400 -0.117 0.000 2.380 151 K HA 0.225 4.548 4.320 0.004 0.000 0.198 151 K C -0.329 176.014 176.600 -0.429 0.000 1.070 151 K CA 0.207 56.294 56.287 -0.333 0.000 1.040 151 K CB 1.047 33.426 32.500 -0.203 0.000 0.903 151 K HN 0.283 nan 8.250 nan 0.000 0.549 152 Q N 0.974 120.676 119.800 -0.164 0.000 2.377 152 Q HA 0.489 4.831 4.340 0.004 0.000 0.271 152 Q C -0.929 175.066 176.000 -0.008 0.000 1.077 152 Q CA -0.846 54.902 55.803 -0.092 0.000 0.820 152 Q CB 3.016 31.745 28.738 -0.015 0.000 1.347 152 Q HN -0.173 nan 8.270 nan 0.000 0.444 153 V N 1.502 121.428 119.914 0.020 0.000 3.046 153 V HA 0.589 4.711 4.120 0.004 0.000 0.316 153 V C -1.152 174.978 176.094 0.060 0.000 1.104 153 V CA -0.921 61.449 62.300 0.117 0.000 1.006 153 V CB 2.115 34.025 31.823 0.145 0.000 1.058 153 V HN 0.567 nan 8.190 nan 0.000 0.440 154 L N 1.228 122.500 121.223 0.082 0.000 2.401 154 L HA 0.854 5.196 4.340 0.004 0.000 0.266 154 L C 0.443 177.359 176.870 0.076 0.000 0.991 154 L CA 0.081 54.931 54.840 0.017 0.000 0.818 154 L CB 1.721 43.716 42.059 -0.108 0.000 1.321 154 L HN 0.804 nan 8.230 nan 0.000 0.413 155 G N 4.069 112.901 108.800 0.053 0.000 2.353 155 G HA2 0.223 4.186 3.960 0.004 0.000 0.239 155 G HA3 0.223 4.186 3.960 0.004 0.000 0.239 155 G C 0.920 175.859 174.900 0.065 0.000 1.295 155 G CA -0.260 44.876 45.100 0.060 0.000 0.884 155 G HN 0.842 nan 8.290 nan 0.000 0.537 156 L N 2.360 123.629 121.223 0.076 0.000 2.043 156 L HA -0.221 4.121 4.340 0.004 0.000 0.212 156 L C 3.196 180.099 176.870 0.055 0.000 1.075 156 L CA 1.928 56.815 54.840 0.079 0.000 0.752 156 L CB -0.538 41.563 42.059 0.069 0.000 0.891 156 L HN 0.721 nan 8.230 nan 0.000 0.432 157 S N -0.681 115.044 115.700 0.041 0.000 2.402 157 S HA -0.170 4.303 4.470 0.004 0.000 0.229 157 S C 1.967 176.579 174.600 0.020 0.000 1.021 157 S CA 0.800 59.017 58.200 0.029 0.000 0.974 157 S CB -0.205 63.010 63.200 0.025 0.000 0.800 157 S HN 0.196 nan 8.310 nan 0.000 0.484 158 K N 1.581 121.992 120.400 0.018 0.000 2.147 158 K HA 0.222 4.544 4.320 0.004 0.000 0.205 158 K C 1.924 178.523 176.600 -0.001 0.000 1.049 158 K CA 0.983 57.272 56.287 0.003 0.000 0.936 158 K CB -0.843 31.657 32.500 -0.000 0.000 0.722 158 K HN 0.422 nan 8.250 nan 0.000 0.446 159 L N -0.376 120.854 121.223 0.012 0.000 2.017 159 L HA -0.202 4.140 4.340 0.004 0.000 0.208 159 L C 2.298 179.175 176.870 0.011 0.000 1.073 159 L CA 1.463 56.310 54.840 0.011 0.000 0.745 159 L CB -0.589 41.498 42.059 0.047 0.000 0.894 159 L HN 0.177 nan 8.230 nan 0.000 0.432 160 A N -0.047 122.781 122.820 0.013 0.000 1.933 160 A HA -0.190 4.133 4.320 0.004 0.000 0.218 160 A C 2.345 179.922 177.584 -0.013 0.000 1.175 160 A CA 1.320 53.357 52.037 0.001 0.000 0.628 160 A CB -0.463 18.541 19.000 0.006 0.000 0.814 160 A HN 0.327 nan 8.150 nan 0.000 0.444 161 R N -0.565 119.927 120.500 -0.014 0.000 2.152 161 R HA -0.021 4.322 4.340 0.004 0.000 0.232 161 R C 1.844 178.114 176.300 -0.051 0.000 1.117 161 R CA 1.333 57.412 56.100 -0.034 0.000 0.981 161 R CB -0.465 29.815 30.300 -0.033 0.000 0.870 161 R HN 0.583 nan 8.270 nan 0.000 0.451 162 I N 0.266 120.823 120.570 -0.022 0.000 2.315 162 I HA -0.225 3.947 4.170 0.004 0.000 0.248 162 I C 2.155 178.308 176.117 0.059 0.000 1.117 162 I CA 1.012 62.319 61.300 0.013 0.000 1.404 162 I CB -0.153 37.882 38.000 0.059 0.000 1.071 162 I HN -0.049 nan 8.210 nan 0.000 0.419 163 V N 0.404 120.334 119.914 0.026 0.000 2.427 163 V HA -0.211 3.911 4.120 0.004 0.000 0.248 163 V C 2.475 178.551 176.094 -0.030 0.000 1.051 163 V CA 1.597 63.905 62.300 0.013 0.000 1.048 163 V CB -0.578 31.224 31.823 -0.035 0.000 0.666 163 V HN 0.382 nan 8.190 nan 0.000 0.456 164 E N 0.077 120.240 120.200 -0.063 0.000 2.072 164 E HA -0.119 4.233 4.350 0.004 0.000 0.191 164 E C 2.199 178.709 176.600 -0.150 0.000 0.985 164 E CA 1.216 57.558 56.400 -0.096 0.000 0.801 164 E CB -0.194 29.457 29.700 -0.082 0.000 0.750 164 E HN 0.578 nan 8.360 nan 0.000 0.452 165 I N -0.132 120.318 120.570 -0.200 0.000 2.226 165 I HA -0.289 3.884 4.170 0.004 0.000 0.245 165 I C 2.032 177.922 176.117 -0.378 0.000 1.100 165 I CA 1.365 62.463 61.300 -0.338 0.000 1.374 165 I CB -0.308 37.399 38.000 -0.489 0.000 1.057 165 I HN 0.110 nan 8.210 nan 0.000 0.413 166 Y N 0.179 120.414 120.300 -0.108 0.000 2.397 166 Y HA -0.107 4.446 4.550 0.005 0.000 0.292 166 Y C 2.908 178.727 175.900 -0.136 0.000 1.115 166 Y CA 0.803 58.839 58.100 -0.106 0.000 1.208 166 Y CB -0.150 38.272 38.460 -0.064 0.000 1.046 166 Y HN 0.162 nan 8.280 nan 0.000 0.552 167 S N 0.534 116.230 115.700 -0.007 0.000 2.406 167 S HA -0.062 4.410 4.470 0.004 0.000 0.228 167 S C 1.104 175.597 174.600 -0.178 0.000 1.020 167 S CA 0.366 58.500 58.200 -0.111 0.000 0.965 167 S CB -0.274 62.832 63.200 -0.158 0.000 0.798 167 S HN 0.250 nan 8.310 nan 0.000 0.488 168 R N 2.145 122.532 120.500 -0.188 0.000 4.138 168 R HA 0.432 4.774 4.340 0.004 0.000 0.206 168 R C -0.282 175.813 176.300 -0.343 0.000 1.667 168 R CA 0.098 56.067 56.100 -0.219 0.000 1.481 168 R CB -0.255 29.904 30.300 -0.235 0.000 1.388 168 R HN 0.452 nan 8.270 nan 0.000 0.776 169 R N 0.162 120.469 120.500 -0.322 0.000 2.747 169 R HA 0.373 4.715 4.340 0.004 0.000 0.272 169 R C -0.772 175.456 176.300 -0.119 0.000 1.032 169 R CA -1.062 54.730 56.100 -0.514 0.000 0.896 169 R CB 1.208 31.154 30.300 -0.590 0.000 1.253 169 R HN 0.110 nan 8.270 nan 0.000 0.461 170 L N 2.666 123.942 121.223 0.088 0.000 2.361 170 L HA 0.232 4.574 4.340 0.004 0.000 0.278 170 L C 0.191 177.147 176.870 0.144 0.000 1.113 170 L CA 0.140 55.077 54.840 0.161 0.000 0.849 170 L CB 0.334 42.530 42.059 0.228 0.000 1.155 170 L HN 0.350 nan 8.230 nan 0.000 0.452 171 Q N 2.503 122.397 119.800 0.157 0.000 2.892 171 Q HA 0.677 5.019 4.340 0.004 0.000 0.307 171 Q C -1.232 174.830 176.000 0.102 0.000 1.039 171 Q CA -0.783 55.122 55.803 0.170 0.000 0.792 171 Q CB 3.151 32.035 28.738 0.244 0.000 1.504 171 Q HN 0.313 nan 8.270 nan 0.000 0.487 172 V N 1.232 121.174 119.914 0.046 0.000 2.686 172 V HA 0.141 4.263 4.120 0.004 0.000 0.306 172 V C 0.970 177.040 176.094 -0.040 0.000 1.065 172 V CA -0.414 61.824 62.300 -0.105 0.000 0.894 172 V CB 1.784 33.555 31.823 -0.087 0.000 1.004 172 V HN 0.783 nan 8.190 nan 0.000 0.424 173 Q N 2.067 121.766 119.800 -0.169 0.000 2.152 173 Q HA -0.253 4.089 4.340 0.004 0.000 0.206 173 Q C 1.549 177.560 176.000 0.018 0.000 0.985 173 Q CA 2.557 58.341 55.803 -0.032 0.000 0.863 173 Q CB 0.275 28.980 28.738 -0.055 0.000 0.904 173 Q HN 0.882 nan 8.270 nan 0.000 0.422 174 E N -0.216 119.976 120.200 -0.013 0.000 2.077 174 E HA -0.187 4.165 4.350 0.004 0.000 0.193 174 E C 1.878 178.470 176.600 -0.013 0.000 0.989 174 E CA 1.142 57.537 56.400 -0.008 0.000 0.800 174 E CB -0.139 29.553 29.700 -0.012 0.000 0.746 174 E HN 0.234 nan 8.360 nan 0.000 0.452 175 R N 0.469 120.962 120.500 -0.011 0.000 2.066 175 R HA -0.127 4.215 4.340 0.004 0.000 0.232 175 R C 2.273 178.540 176.300 -0.055 0.000 1.131 175 R CA 1.060 57.144 56.100 -0.027 0.000 0.955 175 R CB -0.367 29.930 30.300 -0.005 0.000 0.851 175 R HN 0.219 nan 8.270 nan 0.000 0.432 176 L N 1.199 122.420 121.223 -0.004 0.000 2.043 176 L HA -0.176 4.166 4.340 0.004 0.000 0.212 176 L C 1.917 178.751 176.870 -0.060 0.000 1.075 176 L CA 2.252 57.085 54.840 -0.011 0.000 0.752 176 L CB -0.831 41.288 42.059 0.099 0.000 0.891 176 L HN 0.202 nan 8.230 nan 0.000 0.432 177 T N -0.539 114.001 114.554 -0.024 0.000 2.674 177 T HA -0.247 4.105 4.350 0.004 0.000 0.265 177 T C 1.890 176.543 174.700 -0.077 0.000 1.039 177 T CA 1.809 63.892 62.100 -0.029 0.000 1.150 177 T CB -0.283 68.587 68.868 0.002 0.000 0.864 177 T HN 0.355 nan 8.240 nan 0.000 0.427 178 K N 0.836 121.184 120.400 -0.088 0.000 2.032 178 K HA -0.168 4.154 4.320 0.004 0.000 0.209 178 K C 2.516 179.003 176.600 -0.189 0.000 1.048 178 K CA 1.419 57.640 56.287 -0.111 0.000 0.927 178 K CB -0.134 32.313 32.500 -0.087 0.000 0.712 178 K HN 0.399 nan 8.250 nan 0.000 0.441 179 Q N 0.291 119.911 119.800 -0.300 0.000 2.096 179 Q HA -0.179 4.163 4.340 0.004 0.000 0.204 179 Q C 2.178 177.851 176.000 -0.546 0.000 0.982 179 Q CA 1.800 57.251 55.803 -0.586 0.000 0.850 179 Q CB -0.153 27.929 28.738 -1.094 0.000 0.901 179 Q HN 0.408 nan 8.270 nan 0.000 0.422 180 I N 0.354 120.721 120.570 -0.338 0.000 2.202 180 I HA -0.271 3.902 4.170 0.004 0.000 0.242 180 I C 2.439 178.489 176.117 -0.111 0.000 1.091 180 I CA 0.932 62.154 61.300 -0.131 0.000 1.368 180 I CB -0.422 37.548 38.000 -0.051 0.000 1.058 180 I HN 0.168 nan 8.210 nan 0.000 0.410 181 A N 0.423 123.168 122.820 -0.125 0.000 1.877 181 A HA -0.161 4.162 4.320 0.004 0.000 0.216 181 A C 2.425 179.935 177.584 -0.123 0.000 1.186 181 A CA 1.785 53.747 52.037 -0.125 0.000 0.620 181 A CB -1.026 17.905 19.000 -0.116 0.000 0.822 181 A HN 0.236 nan 8.150 nan 0.000 0.443 182 V N -0.125 119.715 119.914 -0.123 0.000 2.407 182 V HA -0.253 3.870 4.120 0.004 0.000 0.248 182 V C 3.032 179.081 176.094 -0.075 0.000 1.055 182 V CA 1.875 64.117 62.300 -0.098 0.000 1.049 182 V CB -1.203 30.560 31.823 -0.101 0.000 0.662 182 V HN 0.636 nan 8.190 nan 0.000 0.455 183 A N 0.201 122.983 122.820 -0.064 0.000 1.858 183 A HA -0.193 4.130 4.320 0.004 0.000 0.216 183 A C 2.151 179.705 177.584 -0.049 0.000 1.190 183 A CA 2.064 54.101 52.037 0.000 0.000 0.617 183 A CB -0.555 18.511 19.000 0.111 0.000 0.827 183 A HN 0.511 nan 8.150 nan 0.000 0.443 184 I N -0.724 119.790 120.570 -0.093 0.000 2.286 184 I HA -0.219 3.954 4.170 0.004 0.000 0.248 184 I C 2.599 178.617 176.117 -0.165 0.000 1.115 184 I CA 1.633 62.832 61.300 -0.168 0.000 1.392 184 I CB -0.739 37.126 38.000 -0.224 0.000 1.065 184 I HN 0.252 nan 8.210 nan 0.000 0.418 185 T N 0.495 114.972 114.554 -0.128 0.000 2.643 185 T HA -0.182 4.170 4.350 0.004 0.000 0.264 185 T C 1.745 176.401 174.700 -0.073 0.000 1.045 185 T CA 1.559 63.599 62.100 -0.101 0.000 1.155 185 T CB -0.238 68.579 68.868 -0.084 0.000 0.863 185 T HN 0.423 nan 8.240 nan 0.000 0.420 186 E N 0.879 121.046 120.200 -0.056 0.000 2.204 186 E HA -0.032 4.320 4.350 0.004 0.000 0.195 186 E C 2.316 178.896 176.600 -0.034 0.000 0.990 186 E CA 0.874 57.254 56.400 -0.034 0.000 0.821 186 E CB -0.122 29.566 29.700 -0.019 0.000 0.750 186 E HN 0.463 nan 8.360 nan 0.000 0.477 187 A N 0.214 123.003 122.820 -0.051 0.000 2.021 187 A HA -0.011 4.311 4.320 0.004 0.000 0.216 187 A C 1.785 179.334 177.584 -0.059 0.000 1.163 187 A CA 0.785 52.792 52.037 -0.050 0.000 0.676 187 A CB 0.240 19.202 19.000 -0.063 0.000 0.818 187 A HN 0.085 nan 8.150 nan 0.000 0.453 188 L N -2.512 118.659 121.223 -0.088 0.000 2.749 188 L HA 0.269 4.612 4.340 0.004 0.000 0.242 188 L C 0.341 177.184 176.870 -0.044 0.000 1.103 188 L CA 0.463 55.254 54.840 -0.082 0.000 0.906 188 L CB -0.402 41.556 42.059 -0.168 0.000 1.228 188 L HN 0.385 nan 8.230 nan 0.000 0.517 189 Q N 0.368 120.143 119.800 -0.041 0.000 2.452 189 Q HA -0.162 4.180 4.340 0.004 0.000 0.318 189 Q C -2.213 173.784 176.000 -0.006 0.000 1.386 189 Q CA 0.249 56.041 55.803 -0.018 0.000 0.872 189 Q CB -1.231 27.507 28.738 0.001 0.000 1.151 189 Q HN 0.293 nan 8.270 nan 0.000 0.417 190 P HA 0.126 nan 4.420 nan 0.000 0.276 190 P C 0.198 177.527 177.300 0.048 0.000 1.261 190 P CA 0.427 63.551 63.100 0.040 0.000 0.800 190 P CB 0.993 32.729 31.700 0.060 0.000 1.066 191 A N 0.791 123.660 122.820 0.082 0.000 1.972 191 A HA 0.266 4.588 4.320 0.004 0.000 0.219 191 A C 1.161 178.811 177.584 0.110 0.000 1.169 191 A CA 1.765 53.851 52.037 0.083 0.000 0.635 191 A CB -1.130 17.922 19.000 0.088 0.000 0.810 191 A HN 0.804 nan 8.150 nan 0.000 0.446 192 G N -3.073 105.808 108.800 0.135 0.000 2.466 192 G HA2 0.507 4.469 3.960 0.004 0.000 0.291 192 G HA3 0.507 4.469 3.960 0.004 0.000 0.291 192 G C -1.601 173.172 174.900 -0.212 0.000 1.460 192 G CA 0.244 45.417 45.100 0.122 0.000 0.791 192 G HN 1.180 nan 8.290 nan 0.000 0.505 193 V N -0.699 118.809 119.914 -0.677 0.000 3.000 193 V HA 0.934 5.056 4.120 0.004 0.000 0.300 193 V C -0.340 174.973 176.094 -1.301 0.000 1.251 193 V CA 0.414 62.071 62.300 -1.071 0.000 0.972 193 V CB 2.052 33.602 31.823 -0.455 0.000 1.065 193 V HN 1.954 nan 8.190 nan 0.000 0.431 194 G N 3.642 111.557 108.800 -1.476 0.000 2.566 194 G HA2 0.685 4.647 3.960 0.004 0.000 0.311 194 G HA3 0.685 4.647 3.960 0.004 0.000 0.311 194 G C -1.762 172.930 174.900 -0.347 0.000 1.322 194 G CA -0.614 43.948 45.100 -0.896 0.000 0.969 194 G HN 1.079 nan 8.290 nan 0.000 0.490 195 V N 1.959 121.865 119.914 -0.012 0.000 2.569 195 V HA 0.503 4.625 4.120 0.004 0.000 0.301 195 V C -0.569 175.649 176.094 0.206 0.000 1.044 195 V CA -0.647 61.726 62.300 0.121 0.000 0.874 195 V CB 1.719 33.547 31.823 0.008 0.000 1.002 195 V HN 0.624 nan 8.190 nan 0.000 0.424 196 V N 6.249 126.332 119.914 0.283 0.000 2.540 196 V HA 0.590 4.712 4.120 0.004 0.000 0.302 196 V C -0.400 175.778 176.094 0.140 0.000 1.035 196 V CA -0.457 61.980 62.300 0.228 0.000 0.873 196 V CB 2.113 34.100 31.823 0.274 0.000 0.992 196 V HN 0.701 nan 8.190 nan 0.000 0.428 197 I N 3.654 124.280 120.570 0.093 0.000 2.436 197 I HA 0.520 4.693 4.170 0.004 0.000 0.289 197 I C -0.365 175.794 176.117 0.069 0.000 1.010 197 I CA -0.431 60.894 61.300 0.041 0.000 1.098 197 I CB 2.174 40.206 38.000 0.054 0.000 1.266 197 I HN 0.650 nan 8.210 nan 0.000 0.434 198 E N 5.400 125.626 120.200 0.044 0.000 2.185 198 E HA 0.769 5.121 4.350 0.004 0.000 0.261 198 E C -1.434 175.211 176.600 0.075 0.000 0.879 198 E CA -0.479 55.967 56.400 0.076 0.000 0.756 198 E CB 1.773 31.531 29.700 0.096 0.000 1.152 198 E HN 0.763 nan 8.360 nan 0.000 0.416 199 A N 2.969 125.869 122.820 0.133 0.000 2.594 199 A HA 0.665 4.988 4.320 0.004 0.000 0.291 199 A C -0.910 176.810 177.584 0.227 0.000 1.105 199 A CA -0.729 51.413 52.037 0.174 0.000 0.694 199 A CB 2.133 21.296 19.000 0.271 0.000 1.291 199 A HN 0.471 nan 8.150 nan 0.000 0.410 200 T N 1.691 116.366 114.554 0.202 0.000 2.771 200 T HA 0.438 4.790 4.350 0.004 0.000 0.281 200 T C -0.683 174.168 174.700 0.252 0.000 0.982 200 T CA -0.056 62.164 62.100 0.201 0.000 0.978 200 T CB 0.188 69.128 68.868 0.121 0.000 0.930 200 T HN 0.510 nan 8.240 nan 0.000 0.447 201 H N 4.756 123.871 119.070 0.075 0.000 2.690 201 H HA 0.146 4.705 4.556 0.005 0.000 0.289 201 H C 0.980 176.339 175.328 0.051 0.000 1.089 201 H CA -0.820 55.275 56.048 0.078 0.000 1.299 201 H CB 1.016 30.762 29.762 -0.027 0.000 1.405 201 H HN 0.442 nan 8.280 nan 0.000 0.463 202 M N 1.896 121.578 119.600 0.137 0.000 2.260 202 M HA -0.153 4.329 4.480 0.004 0.000 0.261 202 M C 2.328 178.652 176.300 0.041 0.000 1.066 202 M CA 0.930 56.276 55.300 0.075 0.000 1.082 202 M CB -1.046 31.586 32.600 0.054 0.000 1.388 202 M HN 0.629 nan 8.290 nan 0.000 0.419 203 C N -2.063 117.257 119.300 0.033 0.000 2.539 203 C HA 0.149 4.611 4.460 0.004 0.000 0.271 203 C C 2.180 177.113 174.990 -0.096 0.000 1.412 203 C CA -0.125 58.835 59.018 -0.096 0.000 1.729 203 C CB -1.479 26.109 27.740 -0.254 0.000 1.739 203 C HN 0.517 nan 8.230 nan 0.000 0.570 204 M N -0.409 119.187 119.600 -0.008 0.000 2.379 204 M HA 0.140 4.622 4.480 0.004 0.000 0.265 204 M C 1.665 177.964 176.300 -0.002 0.000 1.095 204 M CA 0.444 55.736 55.300 -0.014 0.000 1.075 204 M CB 0.700 33.296 32.600 -0.007 0.000 1.443 204 M HN 0.298 nan 8.290 nan 0.000 0.519 205 V N -0.067 119.855 119.914 0.014 0.000 2.581 205 V HA 0.009 4.132 4.120 0.004 0.000 0.240 205 V C 1.903 178.001 176.094 0.007 0.000 1.054 205 V CA 1.083 63.392 62.300 0.016 0.000 1.076 205 V CB -0.064 31.778 31.823 0.032 0.000 0.748 205 V HN 0.403 nan 8.190 nan 0.000 0.474 206 M N 0.215 119.818 119.600 0.005 0.000 2.562 206 M HA 0.119 4.602 4.480 0.004 0.000 0.257 206 M C 0.828 177.123 176.300 -0.008 0.000 1.099 206 M CA 0.957 56.258 55.300 0.002 0.000 1.099 206 M CB 0.059 32.663 32.600 0.007 0.000 1.427 206 M HN 0.452 nan 8.290 nan 0.000 0.489 207 R N -2.280 118.206 120.500 -0.023 0.000 3.034 207 R HA 0.717 5.059 4.340 0.004 0.000 0.264 207 R C 0.440 176.716 176.300 -0.041 0.000 1.030 207 R CA -0.620 55.461 56.100 -0.031 0.000 0.903 207 R CB -0.207 30.066 30.300 -0.044 0.000 1.414 207 R HN 0.010 nan 8.270 nan 0.000 0.429 208 G N 0.043 108.820 108.800 -0.038 0.000 2.622 208 G HA2 -0.396 3.567 3.960 0.004 0.000 0.307 208 G HA3 -0.396 3.567 3.960 0.004 0.000 0.307 208 G C 1.035 175.924 174.900 -0.017 0.000 1.226 208 G CA 1.735 46.817 45.100 -0.030 0.000 0.997 208 G HN 1.400 nan 8.290 nan 0.000 0.551 209 V N -1.518 118.385 119.914 -0.018 0.000 2.867 209 V HA 0.075 4.197 4.120 0.004 0.000 0.260 209 V C 1.302 177.389 176.094 -0.011 0.000 1.099 209 V CA 2.558 64.851 62.300 -0.013 0.000 1.122 209 V CB -1.120 30.694 31.823 -0.015 0.000 0.708 209 V HN 1.070 nan 8.190 nan 0.000 0.490 210 Q N 0.181 119.973 119.800 -0.013 0.000 2.437 210 Q HA -0.186 4.156 4.340 0.004 0.000 0.354 210 Q C -0.536 175.462 176.000 -0.003 0.000 1.402 210 Q CA 0.660 56.459 55.803 -0.007 0.000 1.020 210 Q CB -0.931 27.804 28.738 -0.004 0.000 1.220 210 Q HN 0.670 nan 8.270 nan 0.000 0.368 211 K N 1.518 121.916 120.400 -0.003 0.000 2.354 211 K HA 0.361 4.683 4.320 0.004 0.000 0.257 211 K C 0.202 176.805 176.600 0.006 0.000 1.062 211 K CA -0.295 55.992 56.287 -0.001 0.000 0.971 211 K CB 0.584 33.080 32.500 -0.007 0.000 1.305 211 K HN 0.246 nan 8.250 nan 0.000 0.449 212 M N 1.442 121.048 119.600 0.009 0.000 2.157 212 M HA 0.045 4.528 4.480 0.004 0.000 0.304 212 M C 1.104 177.413 176.300 0.014 0.000 1.171 212 M CA 0.479 55.787 55.300 0.014 0.000 1.157 212 M CB 0.157 32.765 32.600 0.013 0.000 1.403 212 M HN 0.570 nan 8.290 nan 0.000 0.473 213 N N -2.135 116.577 118.700 0.019 0.000 2.885 213 N HA -0.186 4.556 4.740 0.004 0.000 0.215 213 N C 0.193 175.715 175.510 0.019 0.000 0.893 213 N CA 1.328 54.389 53.050 0.018 0.000 1.147 213 N CB -1.348 37.146 38.487 0.012 0.000 0.967 213 N HN 0.737 nan 8.380 nan 0.000 0.601 214 S N 1.722 117.432 115.700 0.016 0.000 2.537 214 S HA 0.272 4.745 4.470 0.004 0.000 0.286 214 S C 0.027 174.640 174.600 0.023 0.000 1.299 214 S CA 0.315 58.522 58.200 0.010 0.000 1.067 214 S CB 0.430 63.629 63.200 -0.001 0.000 0.864 214 S HN 0.161 nan 8.310 nan 0.000 0.494 215 K N 2.870 123.280 120.400 0.018 0.000 2.426 215 K HA 0.385 4.708 4.320 0.004 0.000 0.251 215 K C -1.106 175.501 176.600 0.011 0.000 0.941 215 K CA -0.793 55.516 56.287 0.037 0.000 0.808 215 K CB 2.135 34.663 32.500 0.048 0.000 1.265 215 K HN 0.476 nan 8.250 nan 0.000 0.432 216 T N 1.693 116.262 114.554 0.025 0.000 2.758 216 T HA 0.357 4.709 4.350 0.004 0.000 0.285 216 T C -0.538 174.185 174.700 0.038 0.000 0.981 216 T CA -0.592 61.494 62.100 -0.023 0.000 0.965 216 T CB 1.005 69.778 68.868 -0.157 0.000 0.927 216 T HN 0.158 nan 8.240 nan 0.000 0.448 217 V N 4.120 124.049 119.914 0.024 0.000 2.495 217 V HA 0.699 4.822 4.120 0.004 0.000 0.298 217 V C 0.280 176.398 176.094 0.039 0.000 1.031 217 V CA -0.945 61.383 62.300 0.047 0.000 0.871 217 V CB 1.854 33.706 31.823 0.048 0.000 0.988 217 V HN 1.061 nan 8.190 nan 0.000 0.432 218 T N 0.448 115.035 114.554 0.056 0.000 2.861 218 T HA 0.712 5.065 4.350 0.004 0.000 0.287 218 T C -0.499 174.243 174.700 0.069 0.000 1.003 218 T CA -0.741 61.387 62.100 0.047 0.000 0.977 218 T CB 1.751 70.642 68.868 0.038 0.000 0.996 218 T HN 0.591 nan 8.240 nan 0.000 0.448 219 S N 1.302 117.042 115.700 0.067 0.000 2.614 219 S HA 0.634 5.107 4.470 0.004 0.000 0.288 219 S C -0.913 173.733 174.600 0.076 0.000 1.137 219 S CA -0.512 57.747 58.200 0.098 0.000 0.992 219 S CB 1.261 64.531 63.200 0.118 0.000 1.026 219 S HN 0.826 nan 8.310 nan 0.000 0.486 220 T N 6.225 120.821 114.554 0.071 0.000 2.786 220 T HA 0.499 4.851 4.350 0.004 0.000 0.283 220 T C -0.753 173.958 174.700 0.019 0.000 0.992 220 T CA -0.574 61.542 62.100 0.027 0.000 0.954 220 T CB 0.824 69.683 68.868 -0.015 0.000 0.934 220 T HN 0.515 nan 8.240 nan 0.000 0.440 221 M N 4.886 124.507 119.600 0.034 0.000 2.125 221 M HA 0.503 4.985 4.480 0.004 0.000 0.321 221 M C -0.957 175.356 176.300 0.022 0.000 0.983 221 M CA -0.467 54.866 55.300 0.054 0.000 0.934 221 M CB 1.152 33.835 32.600 0.138 0.000 1.542 221 M HN 0.409 nan 8.290 nan 0.000 0.424 222 L N 1.193 122.395 121.223 -0.034 0.000 2.341 222 L HA 0.904 5.246 4.340 0.004 0.000 0.267 222 L C 1.087 177.974 176.870 0.030 0.000 1.009 222 L CA -0.586 54.239 54.840 -0.025 0.000 0.819 222 L CB 1.890 43.898 42.059 -0.084 0.000 1.323 222 L HN 0.918 nan 8.230 nan 0.000 0.425 223 G N 1.005 109.828 108.800 0.038 0.000 2.583 223 G HA2 -0.326 3.637 3.960 0.004 0.000 0.292 223 G HA3 -0.326 3.637 3.960 0.004 0.000 0.292 223 G C 0.898 175.863 174.900 0.108 0.000 1.203 223 G CA 0.729 45.867 45.100 0.064 0.000 0.987 223 G HN 0.956 nan 8.290 nan 0.000 0.554 224 V N -2.429 117.569 119.914 0.141 0.000 2.720 224 V HA 0.048 4.170 4.120 0.004 0.000 0.256 224 V C 2.486 178.655 176.094 0.125 0.000 1.082 224 V CA 2.853 65.220 62.300 0.113 0.000 1.101 224 V CB -0.845 31.030 31.823 0.085 0.000 0.693 224 V HN 0.614 nan 8.190 nan 0.000 0.479 225 F N 0.816 120.741 119.950 -0.041 0.000 2.293 225 F HA 0.104 4.634 4.527 0.004 0.000 0.300 225 F C 2.684 178.475 175.800 -0.016 0.000 1.086 225 F CA 1.865 59.835 58.000 -0.051 0.000 1.375 225 F CB -0.360 38.565 39.000 -0.125 0.000 1.045 225 F HN 0.109 nan 8.300 nan 0.000 0.516 226 R N -0.062 120.537 120.500 0.165 0.000 2.128 226 R HA -0.031 4.312 4.340 0.004 0.000 0.211 226 R C 2.059 178.392 176.300 0.056 0.000 1.067 226 R CA 0.716 56.873 56.100 0.095 0.000 1.010 226 R CB 0.095 30.438 30.300 0.072 0.000 0.922 226 R HN 0.041 nan 8.270 nan 0.000 0.457 227 E N 0.806 121.035 120.200 0.047 0.000 2.046 227 E HA -0.100 4.253 4.350 0.004 0.000 0.190 227 E C 0.011 176.617 176.600 0.010 0.000 0.982 227 E CA 0.696 57.112 56.400 0.026 0.000 0.800 227 E CB -0.269 29.445 29.700 0.024 0.000 0.756 227 E HN 0.224 nan 8.360 nan 0.000 0.449 228 D N 1.477 121.875 120.400 -0.003 0.000 2.316 228 D HA 0.036 4.678 4.640 0.004 0.000 0.245 228 D C -1.515 174.762 176.300 -0.038 0.000 1.171 228 D CA -2.057 51.927 54.000 -0.027 0.000 0.856 228 D CB 1.588 42.359 40.800 -0.049 0.000 1.090 228 D HN -0.131 nan 8.370 nan 0.000 0.476 229 P HA -0.124 nan 4.420 nan 0.000 0.219 229 P C 0.868 178.144 177.300 -0.039 0.000 1.150 229 P CA 0.903 63.989 63.100 -0.023 0.000 0.814 229 P CB 0.624 32.316 31.700 -0.013 0.000 0.787 230 K N -0.472 119.898 120.400 -0.050 0.000 2.057 230 K HA -0.039 4.283 4.320 0.004 0.000 0.206 230 K C 2.276 178.818 176.600 -0.097 0.000 1.050 230 K CA 1.633 57.884 56.287 -0.060 0.000 0.935 230 K CB -0.798 31.669 32.500 -0.054 0.000 0.715 230 K HN 0.107 nan 8.250 nan 0.000 0.439 231 T N 1.037 115.504 114.554 -0.144 0.000 2.674 231 T HA -0.157 4.196 4.350 0.004 0.000 0.265 231 T C 1.891 176.401 174.700 -0.316 0.000 1.039 231 T CA 1.186 63.117 62.100 -0.280 0.000 1.150 231 T CB -0.131 68.520 68.868 -0.360 0.000 0.864 231 T HN 0.244 nan 8.240 nan 0.000 0.427 232 R N 0.798 121.182 120.500 -0.193 0.000 2.081 232 R HA -0.078 4.264 4.340 0.004 0.000 0.235 232 R C 2.489 178.807 176.300 0.030 0.000 1.131 232 R CA 1.398 57.470 56.100 -0.047 0.000 0.960 232 R CB -0.167 30.155 30.300 0.037 0.000 0.856 232 R HN 0.429 nan 8.270 nan 0.000 0.436 233 E N 0.371 120.563 120.200 -0.013 0.000 2.153 233 E HA -0.240 4.113 4.350 0.004 0.000 0.194 233 E C 1.698 178.288 176.600 -0.017 0.000 0.988 233 E CA 1.227 57.622 56.400 -0.009 0.000 0.811 233 E CB 0.083 29.770 29.700 -0.021 0.000 0.746 233 E HN 0.439 nan 8.360 nan 0.000 0.466 234 E N -0.302 119.879 120.200 -0.032 0.000 2.028 234 E HA -0.192 4.161 4.350 0.004 0.000 0.191 234 E C 2.019 178.634 176.600 0.026 0.000 0.988 234 E CA 0.956 57.340 56.400 -0.027 0.000 0.799 234 E CB -0.319 29.344 29.700 -0.061 0.000 0.755 234 E HN 0.224 nan 8.360 nan 0.000 0.447 235 F N 1.241 121.122 119.950 -0.116 0.000 2.095 235 F HA -0.212 4.317 4.527 0.003 0.000 0.298 235 F C 1.896 177.700 175.800 0.006 0.000 1.104 235 F CA 1.069 59.060 58.000 -0.015 0.000 1.232 235 F CB -0.399 38.646 39.000 0.076 0.000 0.987 235 F HN 0.105 nan 8.300 nan 0.000 0.475 236 L N 0.272 121.433 121.223 -0.103 0.000 2.191 236 L HA -0.173 4.169 4.340 0.004 0.000 0.212 236 L C 2.384 179.129 176.870 -0.208 0.000 1.103 236 L CA 2.086 56.792 54.840 -0.224 0.000 0.769 236 L CB -1.644 40.383 42.059 -0.054 0.000 0.908 236 L HN 0.234 nan 8.230 nan 0.000 0.438 237 T N -1.415 113.059 114.554 -0.133 0.000 2.852 237 T HA -0.032 4.320 4.350 0.004 0.000 0.256 237 T C 1.740 176.362 174.700 -0.130 0.000 1.038 237 T CA 0.325 62.358 62.100 -0.111 0.000 1.141 237 T CB -0.076 68.752 68.868 -0.068 0.000 0.869 237 T HN 0.022 nan 8.240 nan 0.000 0.439 238 L N 1.802 122.954 121.223 -0.118 0.000 2.353 238 L HA 0.123 4.465 4.340 0.004 0.000 0.220 238 L C 2.042 178.817 176.870 -0.159 0.000 1.133 238 L CA 1.133 55.914 54.840 -0.099 0.000 0.798 238 L CB -0.854 41.186 42.059 -0.032 0.000 0.922 238 L HN 0.469 nan 8.230 nan 0.000 0.445 239 I N -4.408 115.983 120.570 -0.297 0.000 3.883 239 I HA 0.104 4.276 4.170 0.004 0.000 0.326 239 I C 1.328 177.208 176.117 -0.396 0.000 1.283 239 I CA -0.174 60.883 61.300 -0.407 0.000 1.161 239 I CB -0.097 37.486 38.000 -0.696 0.000 1.012 239 I HN -0.076 nan 8.210 nan 0.000 0.421 240 R N 2.150 122.489 120.500 -0.268 0.000 2.637 240 R HA 0.271 4.613 4.340 0.004 0.000 0.269 240 R C 0.896 177.117 176.300 -0.132 0.000 1.089 240 R CA 0.661 56.644 56.100 -0.195 0.000 1.177 240 R CB 0.758 30.974 30.300 -0.140 0.000 1.091 240 R HN 0.597 nan 8.270 nan 0.000 0.540 241 S N 0.000 115.644 115.700 -0.094 0.000 2.498 241 S HA 0.000 4.472 4.470 0.004 0.000 0.327 241 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 241 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517