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 3m9b_1_B DATA FIRST_RESID 52 DATA SEQUENCE SARDIHQLEA RIDSLAARNS KLMETLKEAR QQLLALREEV DRLGQPPSGY DATA SEQUENCE GVLLATHDDD TVDVFTSGRK MRLTCSPNID AASLKKGQTV RLNEALTVVE DATA SEQUENCE AGTFEAVGEI STLREILADG HRALVVGHAD EERVVWLADP LIAEDLPDGL DATA SEQUENCE PEALNDDTRP RKLRPGDSLL VDTKAGYAFE RIPLVP 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.615 174.600 0.025 0.000 1.055 52 S CA 0.000 58.211 58.200 0.018 0.000 1.107 52 S CB 0.000 63.211 63.200 0.018 0.000 0.593 53 A N 1.006 123.852 122.820 0.042 0.000 2.508 53 A HA 0.413 4.734 4.320 0.001 0.000 0.257 53 A C 1.583 179.246 177.584 0.132 0.000 1.226 53 A CA -0.404 51.675 52.037 0.070 0.000 0.947 53 A CB -0.018 19.031 19.000 0.081 0.000 1.079 53 A HN 0.615 nan 8.150 nan 0.000 0.531 54 R N 0.351 120.906 120.500 0.091 0.000 2.156 54 R HA 0.019 4.359 4.340 0.001 0.000 0.207 54 R C 0.612 176.965 176.300 0.088 0.000 1.040 54 R CA 0.835 56.994 56.100 0.099 0.000 1.013 54 R CB -0.204 30.126 30.300 0.050 0.000 0.931 54 R HN 0.475 nan 8.270 nan 0.000 0.465 55 D N 1.176 121.607 120.400 0.051 0.000 2.097 55 D HA -0.106 4.535 4.640 0.001 0.000 0.195 55 D C 2.029 178.343 176.300 0.022 0.000 0.989 55 D CA 1.131 55.150 54.000 0.032 0.000 0.827 55 D CB -0.040 40.770 40.800 0.016 0.000 0.966 55 D HN 0.150 nan 8.370 nan 0.000 0.456 56 I N 0.535 121.106 120.570 0.001 0.000 2.163 56 I HA -0.282 3.889 4.170 0.001 0.000 0.243 56 I C 2.187 178.258 176.117 -0.076 0.000 1.085 56 I CA 1.391 62.656 61.300 -0.059 0.000 1.347 56 I CB -0.495 37.437 38.000 -0.114 0.000 1.044 56 I HN 0.032 nan 8.210 nan 0.000 0.408 57 H N -0.383 118.687 119.070 -0.000 0.000 2.491 57 H HA -0.135 4.422 4.556 0.001 0.000 0.290 57 H C 2.208 177.536 175.328 -0.000 0.000 1.050 57 H CA 1.000 57.048 56.048 -0.000 0.000 1.309 57 H CB 0.083 29.845 29.762 -0.000 0.000 1.392 57 H HN 0.397 nan 8.280 nan 0.000 0.554 58 Q N 0.203 120.067 119.800 0.105 0.000 2.245 58 Q HA -0.052 4.288 4.340 0.001 0.000 0.201 58 Q C 1.640 177.661 176.000 0.035 0.000 0.955 58 Q CA 0.579 56.418 55.803 0.060 0.000 0.870 58 Q CB 0.311 29.075 28.738 0.043 0.000 0.945 58 Q HN 0.500 nan 8.270 nan 0.000 0.461 59 L N -0.091 121.145 121.223 0.021 0.000 2.084 59 L HA -0.031 4.310 4.340 0.001 0.000 0.202 59 L C 1.975 178.848 176.870 0.005 0.000 1.074 59 L CA 0.753 55.597 54.840 0.007 0.000 0.757 59 L CB -0.347 41.710 42.059 -0.004 0.000 0.918 59 L HN 0.155 nan 8.230 nan 0.000 0.444 60 E N 0.445 120.643 120.200 -0.003 0.000 2.393 60 E HA -0.226 4.125 4.350 0.001 0.000 0.201 60 E C 1.913 178.524 176.600 0.019 0.000 1.025 60 E CA 0.984 57.382 56.400 -0.003 0.000 0.856 60 E CB -0.013 29.671 29.700 -0.027 0.000 0.771 60 E HN 0.503 nan 8.360 nan 0.000 0.526 61 A N 0.479 123.317 122.820 0.031 0.000 2.014 61 A HA 0.043 4.363 4.320 0.001 0.000 0.210 61 A C 1.962 179.558 177.584 0.020 0.000 1.188 61 A CA 0.192 52.248 52.037 0.032 0.000 0.731 61 A CB 0.065 19.091 19.000 0.042 0.000 0.858 61 A HN 0.006 nan 8.150 nan 0.000 0.464 62 R N -0.269 120.241 120.500 0.016 0.000 2.090 62 R HA 0.080 4.420 4.340 0.001 0.000 0.228 62 R C 1.913 178.218 176.300 0.007 0.000 1.110 62 R CA 1.243 57.349 56.100 0.011 0.000 0.973 62 R CB -0.278 30.027 30.300 0.009 0.000 0.869 62 R HN 0.539 nan 8.270 nan 0.000 0.440 63 I N 0.947 121.521 120.570 0.006 0.000 2.361 63 I HA -0.284 3.887 4.170 0.001 0.000 0.251 63 I C 0.776 176.896 176.117 0.004 0.000 1.133 63 I CA 1.662 62.963 61.300 0.003 0.000 1.413 63 I CB 0.001 38.001 38.000 -0.000 0.000 1.073 63 I HN 0.226 nan 8.210 nan 0.000 0.424 64 D N -0.310 120.094 120.400 0.007 0.000 2.137 64 D HA -0.144 4.497 4.640 0.001 0.000 0.202 64 D C 2.223 178.527 176.300 0.007 0.000 0.970 64 D CA 1.270 55.275 54.000 0.008 0.000 0.837 64 D CB -0.207 40.600 40.800 0.011 0.000 0.981 64 D HN 0.242 nan 8.370 nan 0.000 0.475 65 S N -0.410 115.295 115.700 0.008 0.000 2.500 65 S HA -0.015 4.456 4.470 0.001 0.000 0.239 65 S C 1.691 176.294 174.600 0.005 0.000 0.989 65 S CA 0.493 58.697 58.200 0.007 0.000 0.951 65 S CB -0.054 63.151 63.200 0.008 0.000 0.759 65 S HN 0.177 nan 8.310 nan 0.000 0.523 66 L N -0.212 121.014 121.223 0.004 0.000 2.537 66 L HA 0.371 4.712 4.340 0.001 0.000 0.224 66 L C 2.657 179.528 176.870 0.002 0.000 1.065 66 L CA 0.695 55.537 54.840 0.003 0.000 0.860 66 L CB -0.446 41.615 42.059 0.003 0.000 1.086 66 L HN 0.310 nan 8.230 nan 0.000 0.482 67 A N 0.517 123.339 122.820 0.003 0.000 1.968 67 A HA -0.023 4.297 4.320 0.001 0.000 0.217 67 A C 2.447 180.032 177.584 0.002 0.000 1.169 67 A CA 1.544 53.582 52.037 0.002 0.000 0.638 67 A CB -0.328 18.673 19.000 0.002 0.000 0.812 67 A HN 0.339 nan 8.150 nan 0.000 0.446 68 A N -0.224 122.597 122.820 0.003 0.000 1.872 68 A HA -0.076 4.245 4.320 0.001 0.000 0.214 68 A C 2.197 179.782 177.584 0.002 0.000 1.187 68 A CA 1.212 53.250 52.037 0.003 0.000 0.614 68 A CB -0.421 18.581 19.000 0.004 0.000 0.826 68 A HN 0.464 nan 8.150 nan 0.000 0.442 69 R N -0.245 120.256 120.500 0.002 0.000 2.241 69 R HA -0.034 4.307 4.340 0.001 0.000 0.224 69 R C 1.563 177.864 176.300 0.002 0.000 1.101 69 R CA 1.085 57.186 56.100 0.002 0.000 0.995 69 R CB -0.264 30.038 30.300 0.002 0.000 0.870 69 R HN 0.603 nan 8.270 nan 0.000 0.463 70 N N -0.231 118.470 118.700 0.001 0.000 2.395 70 N HA -0.076 4.664 4.740 0.001 0.000 0.175 70 N C 1.632 177.142 175.510 0.001 0.000 1.029 70 N CA 1.015 54.066 53.050 0.001 0.000 0.897 70 N CB 0.281 38.769 38.487 0.001 0.000 0.991 70 N HN 0.187 nan 8.380 nan 0.000 0.441 71 S N 1.716 117.417 115.700 0.001 0.000 2.371 71 S HA -0.152 4.319 4.470 0.001 0.000 0.224 71 S C 1.841 176.441 174.600 0.001 0.000 1.029 71 S CA 0.906 59.107 58.200 0.001 0.000 0.978 71 S CB -0.279 62.922 63.200 0.001 0.000 0.833 71 S HN 0.356 nan 8.310 nan 0.000 0.466 72 K N 1.232 121.633 120.400 0.001 0.000 2.296 72 K HA 0.184 4.504 4.320 0.001 0.000 0.200 72 K C 1.978 178.578 176.600 0.001 0.000 1.048 72 K CA 0.707 56.995 56.287 0.001 0.000 0.966 72 K CB -0.354 32.146 32.500 0.001 0.000 0.754 72 K HN 0.396 nan 8.250 nan 0.000 0.466 73 L N 0.430 121.653 121.223 0.001 0.000 2.102 73 L HA 0.041 4.382 4.340 0.001 0.000 0.202 73 L C 2.699 179.569 176.870 0.000 0.000 1.076 73 L CA 0.833 55.674 54.840 0.001 0.000 0.761 73 L CB -0.362 41.698 42.059 0.001 0.000 0.921 73 L HN 0.190 nan 8.230 nan 0.000 0.444 74 M N 0.098 119.698 119.600 0.000 0.000 2.195 74 M HA -0.259 4.222 4.480 0.001 0.000 0.260 74 M C 2.242 178.542 176.300 0.000 0.000 1.066 74 M CA 2.054 57.354 55.300 0.000 0.000 1.089 74 M CB -0.376 32.224 32.600 0.000 0.000 1.377 74 M HN 0.380 nan 8.290 nan 0.000 0.411 75 E N -0.334 119.867 120.200 0.000 0.000 2.051 75 E HA -0.158 4.192 4.350 0.001 0.000 0.189 75 E C 1.718 178.318 176.600 0.000 0.000 0.979 75 E CA 1.826 58.226 56.400 0.000 0.000 0.803 75 E CB -0.628 29.073 29.700 0.001 0.000 0.761 75 E HN 0.521 nan 8.360 nan 0.000 0.451 76 T N 0.151 114.705 114.554 0.000 0.000 2.803 76 T HA -0.177 4.173 4.350 0.001 0.000 0.269 76 T C 2.025 176.725 174.700 0.000 0.000 1.052 76 T CA 1.162 63.262 62.100 0.000 0.000 1.136 76 T CB -0.509 68.359 68.868 0.000 0.000 0.864 76 T HN 0.219 nan 8.240 nan 0.000 0.467 77 L N 0.475 121.698 121.223 0.000 0.000 1.989 77 L HA -0.078 4.263 4.340 0.001 0.000 0.211 77 L C 2.884 179.754 176.870 -0.000 0.000 1.071 77 L CA 1.674 56.514 54.840 0.000 0.000 0.749 77 L CB -0.363 41.696 42.059 -0.000 0.000 0.890 77 L HN 0.088 nan 8.230 nan 0.000 0.431 78 K N -0.284 120.116 120.400 0.000 0.000 2.113 78 K HA -0.281 4.039 4.320 0.001 0.000 0.208 78 K C 2.003 178.603 176.600 0.000 0.000 1.047 78 K CA 1.886 58.172 56.287 -0.000 0.000 0.928 78 K CB -0.191 32.309 32.500 -0.000 0.000 0.716 78 K HN 0.524 nan 8.250 nan 0.000 0.446 79 E N 0.078 120.278 120.200 0.000 0.000 2.072 79 E HA -0.138 4.213 4.350 0.001 0.000 0.191 79 E C 1.843 178.443 176.600 0.000 0.000 0.985 79 E CA 0.938 57.338 56.400 0.000 0.000 0.801 79 E CB 0.049 29.749 29.700 0.000 0.000 0.750 79 E HN 0.282 nan 8.360 nan 0.000 0.452 80 A N 1.256 124.076 122.820 0.000 0.000 1.929 80 A HA -0.101 4.219 4.320 0.001 0.000 0.216 80 A C 2.182 179.766 177.584 -0.000 0.000 1.176 80 A CA 0.871 52.908 52.037 0.000 0.000 0.628 80 A CB -0.348 18.652 19.000 0.000 0.000 0.816 80 A HN 0.068 nan 8.150 nan 0.000 0.444 81 R N -0.311 120.188 120.500 -0.000 0.000 2.148 81 R HA -0.071 4.269 4.340 0.001 0.000 0.223 81 R C 2.082 178.382 176.300 -0.000 0.000 1.088 81 R CA 1.532 57.631 56.100 -0.000 0.000 0.985 81 R CB -0.282 30.017 30.300 -0.000 0.000 0.880 81 R HN 0.715 nan 8.270 nan 0.000 0.451 82 Q N -0.095 119.705 119.800 -0.000 0.000 2.083 82 Q HA -0.145 4.196 4.340 0.001 0.000 0.198 82 Q C 2.153 178.153 176.000 -0.000 0.000 0.969 82 Q CA 1.507 57.310 55.803 -0.000 0.000 0.838 82 Q CB 0.074 28.812 28.738 -0.000 0.000 0.900 82 Q HN 0.368 nan 8.270 nan 0.000 0.436 83 Q N 0.193 119.993 119.800 0.000 0.000 2.030 83 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 83 Q C 2.117 178.117 176.000 0.000 0.000 0.986 83 Q CA 1.337 57.140 55.803 0.000 0.000 0.843 83 Q CB -0.135 28.603 28.738 0.000 0.000 0.904 83 Q HN 0.326 nan 8.270 nan 0.000 0.420 84 L N 0.281 121.504 121.223 -0.000 0.000 2.042 84 L HA -0.194 4.146 4.340 0.001 0.000 0.210 84 L C 2.144 179.014 176.870 -0.000 0.000 1.076 84 L CA 1.140 55.980 54.840 -0.000 0.000 0.749 84 L CB -0.179 41.880 42.059 -0.000 0.000 0.893 84 L HN 0.274 nan 8.230 nan 0.000 0.432 85 L N -1.136 120.087 121.223 -0.000 0.000 2.353 85 L HA -0.179 4.161 4.340 0.001 0.000 0.220 85 L C 2.278 179.148 176.870 -0.000 0.000 1.133 85 L CA 1.005 55.845 54.840 -0.000 0.000 0.798 85 L CB -0.214 41.844 42.059 -0.001 0.000 0.922 85 L HN 0.377 nan 8.230 nan 0.000 0.445 86 A N -0.901 121.919 122.820 -0.000 0.000 1.911 86 A HA -0.031 4.290 4.320 0.001 0.000 0.212 86 A C 2.064 179.648 177.584 0.000 0.000 1.189 86 A CA 0.494 52.531 52.037 0.000 0.000 0.639 86 A CB -0.342 18.658 19.000 0.000 0.000 0.839 86 A HN 0.284 nan 8.150 nan 0.000 0.449 87 L N -0.581 120.643 121.223 0.000 0.000 2.017 87 L HA -0.124 4.216 4.340 0.001 0.000 0.208 87 L C 2.740 179.611 176.870 0.000 0.000 1.073 87 L CA 1.769 56.609 54.840 0.001 0.000 0.745 87 L CB -0.717 41.342 42.059 0.000 0.000 0.894 87 L HN 0.467 nan 8.230 nan 0.000 0.432 88 R N 0.406 120.906 120.500 0.000 0.000 2.189 88 R HA -0.196 4.144 4.340 0.001 0.000 0.218 88 R C 1.997 178.297 176.300 -0.000 0.000 1.074 88 R CA 1.163 57.263 56.100 -0.000 0.000 0.991 88 R CB 0.115 30.414 30.300 -0.001 0.000 0.883 88 R HN 0.311 nan 8.270 nan 0.000 0.457 89 E N 0.862 121.062 120.200 0.000 0.000 2.204 89 E HA -0.189 4.162 4.350 0.001 0.000 0.194 89 E C 1.533 178.134 176.600 0.001 0.000 0.989 89 E CA 1.448 57.848 56.400 0.000 0.000 0.824 89 E CB 0.001 29.701 29.700 0.000 0.000 0.756 89 E HN 0.374 nan 8.360 nan 0.000 0.477 90 E N -0.739 119.461 120.200 0.001 0.000 2.152 90 E HA -0.090 4.261 4.350 0.001 0.000 0.192 90 E C 1.808 178.409 176.600 0.002 0.000 0.983 90 E CA 0.884 57.285 56.400 0.002 0.000 0.818 90 E CB 0.172 29.873 29.700 0.002 0.000 0.758 90 E HN 0.182 nan 8.360 nan 0.000 0.467 91 V N 1.651 121.566 119.914 0.002 0.000 2.667 91 V HA -0.183 3.938 4.120 0.001 0.000 0.252 91 V C 1.108 177.203 176.094 0.002 0.000 1.065 91 V CA 1.692 63.993 62.300 0.002 0.000 1.083 91 V CB -0.193 31.631 31.823 0.001 0.000 0.692 91 V HN 0.253 nan 8.190 nan 0.000 0.468 92 D N -0.160 120.241 120.400 0.002 0.000 2.289 92 D HA -0.054 4.587 4.640 0.001 0.000 0.207 92 D C 2.256 178.559 176.300 0.004 0.000 0.966 92 D CA 0.524 54.525 54.000 0.002 0.000 0.868 92 D CB -0.207 40.594 40.800 0.001 0.000 0.943 92 D HN 0.389 nan 8.370 nan 0.000 0.514 93 R N 0.238 120.740 120.500 0.003 0.000 2.189 93 R HA 0.059 4.399 4.340 0.001 0.000 0.223 93 R C 2.202 178.506 176.300 0.006 0.000 1.092 93 R CA 0.428 56.530 56.100 0.004 0.000 0.989 93 R CB -0.122 30.179 30.300 0.003 0.000 0.876 93 R HN 0.218 nan 8.270 nan 0.000 0.457 94 L N -0.674 120.553 121.223 0.006 0.000 2.109 94 L HA -0.000 4.340 4.340 0.001 0.000 0.207 94 L C 2.061 178.938 176.870 0.011 0.000 1.086 94 L CA 1.077 55.921 54.840 0.008 0.000 0.760 94 L CB -0.376 41.687 42.059 0.007 0.000 0.910 94 L HN 0.302 nan 8.230 nan 0.000 0.437 95 G N -0.574 108.232 108.800 0.010 0.000 3.210 95 G HA2 -0.041 3.920 3.960 0.001 0.000 0.220 95 G HA3 -0.041 3.920 3.960 0.001 0.000 0.220 95 G C 0.483 175.393 174.900 0.017 0.000 1.200 95 G CA -0.288 44.821 45.100 0.014 0.000 0.834 95 G HN 0.268 nan 8.290 nan 0.000 0.524 96 Q N 1.181 120.989 119.800 0.014 0.000 2.293 96 Q HA 0.307 4.648 4.340 0.001 0.000 0.251 96 Q C -2.075 173.933 176.000 0.015 0.000 0.930 96 Q CA -1.923 53.887 55.803 0.012 0.000 0.893 96 Q CB 1.357 30.099 28.738 0.007 0.000 1.215 96 Q HN 0.044 nan 8.270 nan 0.000 0.425 97 P HA 0.066 nan 4.420 nan 0.000 0.268 97 P C -2.517 174.784 177.300 0.001 0.000 1.208 97 P CA -0.813 62.291 63.100 0.006 0.000 0.777 97 P CB -0.197 31.503 31.700 0.000 0.000 0.875 98 P HA 0.275 nan 4.420 nan 0.000 0.285 98 P C -0.778 176.522 177.300 -0.001 0.000 1.259 98 P CA -0.196 62.898 63.100 -0.011 0.000 0.794 98 P CB 0.926 32.616 31.700 -0.016 0.000 0.940 99 S N 0.537 116.237 115.700 -0.001 0.000 2.540 99 S HA 0.703 5.174 4.470 0.001 0.000 0.275 99 S C -0.090 174.533 174.600 0.037 0.000 1.123 99 S CA -0.588 57.633 58.200 0.035 0.000 0.907 99 S CB 1.939 65.186 63.200 0.077 0.000 1.081 99 S HN 0.677 nan 8.310 nan 0.000 0.476 100 G N 0.593 109.440 108.800 0.079 0.000 2.491 100 G HA2 0.661 4.622 3.960 0.001 0.000 0.327 100 G HA3 0.661 4.622 3.960 0.001 0.000 0.327 100 G C -1.688 173.383 174.900 0.285 0.000 1.189 100 G CA -0.452 44.706 45.100 0.097 0.000 0.956 100 G HN 0.635 nan 8.290 nan 0.000 0.491 101 Y N -0.374 119.909 120.300 -0.028 0.000 2.338 101 Y HA 0.535 5.086 4.550 0.001 0.000 0.333 101 Y C 0.664 176.543 175.900 -0.034 0.000 0.968 101 Y CA -0.861 57.224 58.100 -0.025 0.000 1.123 101 Y CB 2.537 40.981 38.460 -0.027 0.000 1.165 101 Y HN 0.790 nan 8.280 nan 0.000 0.452 102 G N 1.898 110.733 108.800 0.058 0.000 2.537 102 G HA2 0.578 4.538 3.960 0.001 0.000 0.308 102 G HA3 0.578 4.538 3.960 0.001 0.000 0.308 102 G C -1.563 173.349 174.900 0.020 0.000 1.237 102 G CA -0.639 44.473 45.100 0.020 0.000 0.968 102 G HN 0.388 nan 8.290 nan 0.000 0.481 103 V N 0.640 120.596 119.914 0.069 0.000 2.567 103 V HA 0.347 4.467 4.120 0.001 0.000 0.289 103 V C 0.036 176.165 176.094 0.057 0.000 1.049 103 V CA -0.557 61.797 62.300 0.089 0.000 0.969 103 V CB 1.461 33.399 31.823 0.192 0.000 0.995 103 V HN 0.683 nan 8.190 nan 0.000 0.471 104 L N 5.480 126.680 121.223 -0.037 0.000 2.268 104 L HA 0.378 4.719 4.340 0.001 0.000 0.289 104 L C 0.387 177.154 176.870 -0.170 0.000 1.064 104 L CA 0.479 55.276 54.840 -0.072 0.000 0.824 104 L CB 0.514 42.530 42.059 -0.073 0.000 1.202 104 L HN 0.479 nan 8.230 nan 0.000 0.433 105 L N 4.858 126.033 121.223 -0.080 0.000 1.960 105 L HA 0.438 4.778 4.340 0.001 0.000 0.209 105 L C 1.067 177.817 176.870 -0.201 0.000 1.090 105 L CA 1.886 56.670 54.840 -0.093 0.000 0.759 105 L CB -0.702 41.368 42.059 0.018 0.000 0.892 105 L HN 0.854 nan 8.230 nan 0.000 0.436 106 A N -2.217 120.486 122.820 -0.196 0.000 2.556 106 A HA 0.630 4.951 4.320 0.001 0.000 0.294 106 A C -0.627 176.787 177.584 -0.284 0.000 1.091 106 A CA -0.175 51.703 52.037 -0.265 0.000 0.704 106 A CB 0.790 19.588 19.000 -0.338 0.000 1.300 106 A HN 0.217 nan 8.150 nan 0.000 0.406 107 T N -0.695 113.703 114.554 -0.260 0.000 2.909 107 T HA 0.641 4.992 4.350 0.001 0.000 0.289 107 T C -0.145 174.376 174.700 -0.298 0.000 1.005 107 T CA -0.041 61.935 62.100 -0.205 0.000 1.084 107 T CB 0.514 69.318 68.868 -0.107 0.000 0.975 107 T HN 0.638 nan 8.240 nan 0.000 0.509 108 H N 0.083 119.137 119.070 -0.026 0.000 2.676 108 H HA 0.318 4.875 4.556 0.001 0.000 0.352 108 H C 1.074 176.392 175.328 -0.016 0.000 1.193 108 H CA -0.746 55.290 56.048 -0.020 0.000 1.243 108 H CB 1.364 31.118 29.762 -0.013 0.000 1.751 108 H HN 0.796 nan 8.280 nan 0.000 0.567 109 D N 0.433 120.928 120.400 0.159 0.000 2.084 109 D HA -0.194 4.447 4.640 0.001 0.000 0.194 109 D C 0.858 177.192 176.300 0.056 0.000 0.990 109 D CA 1.332 55.377 54.000 0.074 0.000 0.826 109 D CB -0.405 40.425 40.800 0.051 0.000 0.971 109 D HN 0.727 nan 8.370 nan 0.000 0.453 110 D N 0.241 120.670 120.400 0.048 0.000 2.400 110 D HA -0.024 4.617 4.640 0.001 0.000 0.243 110 D C -0.367 175.947 176.300 0.024 0.000 1.184 110 D CA -0.132 53.879 54.000 0.017 0.000 0.853 110 D CB -0.301 40.490 40.800 -0.014 0.000 0.944 110 D HN -0.026 nan 8.370 nan 0.000 0.501 111 D N -0.792 119.635 120.400 0.045 0.000 3.051 111 D HA -0.138 4.503 4.640 0.001 0.000 0.218 111 D C -0.389 175.940 176.300 0.048 0.000 1.129 111 D CA 1.303 55.325 54.000 0.037 0.000 0.868 111 D CB -1.885 38.926 40.800 0.019 0.000 1.100 111 D HN 0.604 nan 8.370 nan 0.000 0.429 112 T N -2.691 111.917 114.554 0.090 0.000 2.925 112 T HA 0.720 5.070 4.350 0.001 0.000 0.285 112 T C 0.189 174.980 174.700 0.152 0.000 1.021 112 T CA -0.725 61.446 62.100 0.118 0.000 1.042 112 T CB 2.911 71.841 68.868 0.104 0.000 1.037 112 T HN -0.060 nan 8.240 nan 0.000 0.481 113 V N 1.038 121.020 119.914 0.113 0.000 2.735 113 V HA 0.425 4.545 4.120 0.001 0.000 0.310 113 V C -0.858 175.284 176.094 0.081 0.000 1.061 113 V CA -1.153 61.186 62.300 0.065 0.000 0.913 113 V CB 1.884 33.719 31.823 0.020 0.000 1.005 113 V HN 0.895 nan 8.190 nan 0.000 0.428 114 D N 3.404 123.820 120.400 0.027 0.000 2.402 114 D HA 0.399 5.039 4.640 0.001 0.000 0.235 114 D C 0.087 176.414 176.300 0.045 0.000 1.226 114 D CA 0.302 54.328 54.000 0.043 0.000 0.918 114 D CB 1.013 41.810 40.800 -0.006 0.000 1.043 114 D HN 0.533 nan 8.370 nan 0.000 0.506 115 V N -0.299 119.668 119.914 0.088 0.000 2.975 115 V HA 0.637 4.758 4.120 0.001 0.000 0.318 115 V C -0.457 175.776 176.094 0.232 0.000 1.077 115 V CA -1.127 61.242 62.300 0.115 0.000 1.000 115 V CB 1.956 33.824 31.823 0.075 0.000 1.066 115 V HN 0.189 nan 8.190 nan 0.000 0.452 116 F N 2.076 122.053 119.950 0.045 0.000 2.500 116 F HA 0.731 5.258 4.527 0.001 0.000 0.349 116 F C -0.283 175.558 175.800 0.069 0.000 1.127 116 F CA -0.390 57.652 58.000 0.069 0.000 0.998 116 F CB 1.195 40.255 39.000 0.099 0.000 1.237 116 F HN 0.894 nan 8.300 nan 0.000 0.439 117 T N 2.808 117.268 114.554 -0.157 0.000 2.886 117 T HA 0.475 4.826 4.350 0.001 0.000 0.292 117 T C -0.035 174.524 174.700 -0.235 0.000 1.012 117 T CA -0.028 61.953 62.100 -0.198 0.000 0.982 117 T CB 1.216 70.059 68.868 -0.041 0.000 1.018 117 T HN 0.706 nan 8.240 nan 0.000 0.451 118 S N 2.540 118.098 115.700 -0.237 0.000 3.614 118 S HA -0.154 4.316 4.470 0.001 0.000 0.360 118 S C 1.414 175.931 174.600 -0.138 0.000 1.023 118 S CA 1.520 59.633 58.200 -0.144 0.000 1.114 118 S CB -1.821 61.344 63.200 -0.058 0.000 0.907 118 S HN 2.277 nan 8.310 nan 0.000 0.470 119 G N 0.370 108.973 108.800 -0.328 0.000 2.205 119 G HA2 -0.369 3.591 3.960 0.001 0.000 0.261 119 G HA3 -0.369 3.591 3.960 0.001 0.000 0.261 119 G C -0.003 175.143 174.900 0.409 0.000 0.980 119 G CA 0.613 45.696 45.100 -0.028 0.000 0.632 119 G HN 1.068 nan 8.290 nan 0.000 0.533 120 R N -0.572 120.137 120.500 0.348 0.000 2.943 120 R HA 0.815 5.156 4.340 0.001 0.000 0.246 120 R C -0.575 176.048 176.300 0.538 0.000 1.201 120 R CA -1.058 55.294 56.100 0.421 0.000 1.056 120 R CB 1.189 31.609 30.300 0.201 0.000 1.243 120 R HN 0.068 nan 8.270 nan 0.000 0.498 121 K N 0.929 121.496 120.400 0.278 0.000 2.227 121 K HA 0.351 4.671 4.320 0.001 0.000 0.280 121 K C -0.689 176.015 176.600 0.173 0.000 1.041 121 K CA -0.075 56.339 56.287 0.211 0.000 0.905 121 K CB 1.117 33.661 32.500 0.074 0.000 1.068 121 K HN 0.440 nan 8.250 nan 0.000 0.470 122 M N 2.713 122.414 119.600 0.170 0.000 2.530 122 M HA 0.370 4.850 4.480 0.001 0.000 0.307 122 M C -0.646 175.717 176.300 0.104 0.000 1.161 122 M CA -0.904 54.468 55.300 0.119 0.000 0.903 122 M CB 2.388 35.051 32.600 0.105 0.000 1.711 122 M HN 0.423 nan 8.290 nan 0.000 0.451 123 R N 2.855 123.409 120.500 0.089 0.000 2.239 123 R HA 0.659 5.000 4.340 0.001 0.000 0.332 123 R C -1.999 174.344 176.300 0.070 0.000 0.988 123 R CA -0.246 55.911 56.100 0.095 0.000 0.859 123 R CB 0.731 31.087 30.300 0.094 0.000 1.148 123 R HN 0.763 nan 8.270 nan 0.000 0.482 124 L N 3.984 125.251 121.223 0.073 0.000 2.365 124 L HA 0.478 4.818 4.340 0.001 0.000 0.273 124 L C -0.205 176.692 176.870 0.045 0.000 1.000 124 L CA -0.842 54.029 54.840 0.052 0.000 0.819 124 L CB 2.537 44.626 42.059 0.050 0.000 1.284 124 L HN 0.774 nan 8.230 nan 0.000 0.418 125 T N -0.223 114.350 114.554 0.031 0.000 2.869 125 T HA 0.413 4.763 4.350 0.001 0.000 0.295 125 T C 0.083 174.795 174.700 0.020 0.000 0.987 125 T CA -0.804 61.310 62.100 0.024 0.000 1.109 125 T CB 0.863 69.741 68.868 0.016 0.000 0.932 125 T HN 0.693 nan 8.240 nan 0.000 0.518 126 C N 1.104 120.414 119.300 0.016 0.000 2.668 126 C HA 0.886 5.346 4.460 0.001 0.000 0.355 126 C C 0.703 175.697 174.990 0.007 0.000 1.277 126 C CA -1.115 57.910 59.018 0.010 0.000 1.787 126 C CB 1.063 28.807 27.740 0.006 0.000 2.233 126 C HN 0.996 nan 8.230 nan 0.000 0.495 127 S N 1.527 117.229 115.700 0.003 0.000 2.548 127 S HA 0.391 4.862 4.470 0.001 0.000 0.277 127 S C -1.079 173.521 174.600 0.000 0.000 1.315 127 S CA -0.373 57.828 58.200 0.002 0.000 1.050 127 S CB 0.321 63.521 63.200 0.001 0.000 0.918 127 S HN 0.722 nan 8.310 nan 0.000 0.497 128 P HA -0.263 nan 4.420 nan 0.000 0.224 128 P C 0.900 178.199 177.300 -0.003 0.000 1.031 128 P CA 1.939 65.038 63.100 -0.001 0.000 1.031 128 P CB -0.275 31.425 31.700 -0.000 0.000 0.742 129 N N -1.701 116.997 118.700 -0.004 0.000 2.586 129 N HA -0.104 4.637 4.740 0.001 0.000 0.191 129 N C 0.219 175.724 175.510 -0.010 0.000 1.085 129 N CA 0.668 53.715 53.050 -0.006 0.000 0.921 129 N CB -0.479 38.004 38.487 -0.006 0.000 0.954 129 N HN 0.140 nan 8.380 nan 0.000 0.448 130 I N 0.379 120.943 120.570 -0.009 0.000 2.378 130 I HA 0.089 4.259 4.170 0.001 0.000 0.291 130 I C -0.390 175.720 176.117 -0.012 0.000 0.992 130 I CA -1.694 59.598 61.300 -0.013 0.000 1.154 130 I CB 1.417 39.408 38.000 -0.015 0.000 1.315 130 I HN -0.153 nan 8.210 nan 0.000 0.448 131 D N 6.559 126.949 120.400 -0.016 0.000 2.498 131 D HA 0.186 4.826 4.640 0.001 0.000 0.229 131 D C 1.020 177.312 176.300 -0.015 0.000 1.188 131 D CA 0.059 54.050 54.000 -0.015 0.000 1.028 131 D CB 0.679 41.469 40.800 -0.017 0.000 1.087 131 D HN 0.623 nan 8.370 nan 0.000 0.510 132 A N 2.754 125.568 122.820 -0.010 0.000 2.259 132 A HA 0.030 4.351 4.320 0.001 0.000 0.212 132 A C 1.813 179.390 177.584 -0.012 0.000 1.178 132 A CA 1.341 53.372 52.037 -0.009 0.000 0.734 132 A CB 0.046 19.046 19.000 -0.001 0.000 0.774 132 A HN 0.510 nan 8.150 nan 0.000 0.481 133 A N -0.555 122.259 122.820 -0.011 0.000 2.197 133 A HA 0.225 4.546 4.320 0.001 0.000 0.210 133 A C 2.009 179.586 177.584 -0.012 0.000 1.180 133 A CA 1.052 53.082 52.037 -0.010 0.000 0.846 133 A CB -0.329 18.667 19.000 -0.006 0.000 0.884 133 A HN 0.875 nan 8.150 nan 0.000 0.487 134 S N -0.250 115.441 115.700 -0.016 0.000 2.631 134 S HA 0.303 4.773 4.470 0.001 0.000 0.217 134 S C 0.338 174.924 174.600 -0.025 0.000 0.958 134 S CA -0.344 57.844 58.200 -0.020 0.000 0.920 134 S CB -0.658 62.528 63.200 -0.024 0.000 0.776 134 S HN 0.331 nan 8.310 nan 0.000 0.517 135 L N 2.447 123.656 121.223 -0.024 0.000 2.361 135 L HA 0.338 4.679 4.340 0.001 0.000 0.278 135 L C 0.294 177.156 176.870 -0.012 0.000 1.113 135 L CA -0.015 54.809 54.840 -0.025 0.000 0.849 135 L CB 0.583 42.623 42.059 -0.031 0.000 1.155 135 L HN 0.125 nan 8.230 nan 0.000 0.452 136 K N 4.564 124.972 120.400 0.012 0.000 2.265 136 K HA 0.280 4.600 4.320 0.001 0.000 0.267 136 K C -0.495 176.136 176.600 0.053 0.000 0.994 136 K CA -0.920 55.402 56.287 0.058 0.000 0.860 136 K CB 1.680 34.259 32.500 0.133 0.000 1.099 136 K HN 0.413 nan 8.250 nan 0.000 0.448 137 K N 0.992 121.387 120.400 -0.008 0.000 2.438 137 K HA -0.123 4.198 4.320 0.001 0.000 0.270 137 K C 0.588 177.067 176.600 -0.201 0.000 1.095 137 K CA 0.961 57.188 56.287 -0.100 0.000 1.174 137 K CB -0.244 32.225 32.500 -0.052 0.000 0.830 137 K HN 0.956 nan 8.250 nan 0.000 0.487 138 G N 2.531 111.035 108.800 -0.494 0.000 2.756 138 G HA2 -0.254 3.707 3.960 0.001 0.000 0.272 138 G HA3 -0.254 3.707 3.960 0.001 0.000 0.272 138 G C -0.606 174.246 174.900 -0.081 0.000 1.128 138 G CA -0.113 44.465 45.100 -0.870 0.000 1.145 138 G HN 0.624 nan 8.290 nan 0.000 0.545 139 Q N 0.185 120.069 119.800 0.141 0.000 2.345 139 Q HA 0.624 4.965 4.340 0.001 0.000 0.275 139 Q C -0.208 175.887 176.000 0.159 0.000 1.063 139 Q CA -0.609 55.465 55.803 0.451 0.000 0.819 139 Q CB 1.542 30.454 28.738 0.291 0.000 1.356 139 Q HN 0.262 nan 8.270 nan 0.000 0.418 140 T N 2.818 117.454 114.554 0.136 0.000 2.779 140 T HA 0.343 4.693 4.350 0.001 0.000 0.296 140 T C 0.372 174.974 174.700 -0.164 0.000 0.938 140 T CA -0.297 61.782 62.100 -0.035 0.000 1.119 140 T CB 0.557 69.377 68.868 -0.079 0.000 0.891 140 T HN 0.479 nan 8.240 nan 0.000 0.526 141 V N 2.261 122.071 119.914 -0.173 0.000 3.302 141 V HA 0.796 4.916 4.120 0.001 0.000 0.316 141 V C -0.108 175.795 176.094 -0.318 0.000 1.111 141 V CA -1.373 60.812 62.300 -0.193 0.000 1.029 141 V CB 1.748 33.516 31.823 -0.092 0.000 1.170 141 V HN 0.849 nan 8.190 nan 0.000 0.452 142 R N 0.470 120.844 120.500 -0.210 0.000 2.854 142 R HA 0.888 5.228 4.340 0.001 0.000 0.271 142 R C -1.954 174.357 176.300 0.019 0.000 0.996 142 R CA -0.679 55.364 56.100 -0.094 0.000 0.961 142 R CB 1.716 31.988 30.300 -0.047 0.000 1.182 142 R HN 0.806 nan 8.270 nan 0.000 0.479 143 L N 2.656 123.930 121.223 0.085 0.000 2.513 143 L HA 0.409 4.750 4.340 0.001 0.000 0.261 143 L C -0.368 176.535 176.870 0.056 0.000 0.945 143 L CA -1.075 53.798 54.840 0.054 0.000 0.848 143 L CB 1.584 43.670 42.059 0.045 0.000 1.334 143 L HN 0.790 nan 8.230 nan 0.000 0.407 144 N N 0.736 119.458 118.700 0.037 0.000 2.386 144 N HA 0.147 4.888 4.740 0.001 0.000 0.291 144 N C 0.763 176.286 175.510 0.023 0.000 1.309 144 N CA -0.148 52.920 53.050 0.029 0.000 0.948 144 N CB 0.253 38.753 38.487 0.021 0.000 1.083 144 N HN 0.745 nan 8.380 nan 0.000 0.527 145 E N -0.003 120.207 120.200 0.016 0.000 2.002 145 E HA -0.006 4.345 4.350 0.001 0.000 0.205 145 E C 0.145 176.753 176.600 0.014 0.000 1.020 145 E CA 1.645 58.053 56.400 0.012 0.000 0.856 145 E CB -0.721 28.984 29.700 0.009 0.000 0.788 145 E HN 0.722 nan 8.360 nan 0.000 0.477 146 A N 0.205 123.033 122.820 0.013 0.000 2.477 146 A HA 0.288 4.609 4.320 0.001 0.000 0.246 146 A C -0.684 176.911 177.584 0.018 0.000 1.078 146 A CA -0.228 51.817 52.037 0.015 0.000 0.770 146 A CB 0.061 19.069 19.000 0.013 0.000 1.011 146 A HN 0.279 nan 8.150 nan 0.000 0.494 147 L N 2.263 123.499 121.223 0.021 0.000 2.360 147 L HA 0.434 4.775 4.340 0.001 0.000 0.276 147 L C 0.530 177.414 176.870 0.023 0.000 1.121 147 L CA 1.133 55.988 54.840 0.024 0.000 0.845 147 L CB 0.856 42.932 42.059 0.028 0.000 1.143 147 L HN 0.686 nan 8.230 nan 0.000 0.452 148 T N 2.014 116.581 114.554 0.022 0.000 3.798 148 T HA 0.277 4.628 4.350 0.001 0.000 0.339 148 T C -0.368 174.341 174.700 0.015 0.000 0.967 148 T CA -0.599 61.512 62.100 0.018 0.000 1.046 148 T CB 0.933 69.810 68.868 0.015 0.000 1.092 148 T HN 0.156 nan 8.240 nan 0.000 0.465 149 V N 3.366 123.288 119.914 0.012 0.000 3.139 149 V HA 0.257 4.377 4.120 0.001 0.000 0.307 149 V C 1.423 177.517 176.094 -0.000 0.000 1.095 149 V CA 0.255 62.557 62.300 0.003 0.000 1.160 149 V CB 1.057 32.878 31.823 -0.004 0.000 1.003 149 V HN 0.863 nan 8.190 nan 0.000 0.489 150 V N -1.100 118.810 119.914 -0.007 0.000 3.537 150 V HA 0.587 4.708 4.120 0.001 0.000 0.315 150 V C -0.228 175.856 176.094 -0.018 0.000 1.541 150 V CA 0.093 62.389 62.300 -0.006 0.000 1.160 150 V CB -0.332 31.495 31.823 0.007 0.000 0.998 150 V HN 0.937 nan 8.190 nan 0.000 0.473 151 E N -0.283 119.894 120.200 -0.039 0.000 2.427 151 E HA 0.779 5.130 4.350 0.001 0.000 0.279 151 E C -1.114 175.436 176.600 -0.083 0.000 1.120 151 E CA -0.055 56.312 56.400 -0.056 0.000 0.869 151 E CB 1.890 31.558 29.700 -0.054 0.000 1.393 151 E HN 0.513 nan 8.360 nan 0.000 0.443 152 A N 0.058 122.823 122.820 -0.092 0.000 2.347 152 A HA 1.016 5.337 4.320 0.001 0.000 0.301 152 A C -0.223 177.273 177.584 -0.146 0.000 1.163 152 A CA 0.057 52.025 52.037 -0.115 0.000 0.860 152 A CB 1.690 20.631 19.000 -0.097 0.000 1.367 152 A HN 0.617 nan 8.150 nan 0.000 0.461 153 G N -1.811 106.885 108.800 -0.174 0.000 2.600 153 G HA2 0.526 4.487 3.960 0.001 0.000 0.293 153 G HA3 0.526 4.487 3.960 0.001 0.000 0.293 153 G C -0.174 174.587 174.900 -0.230 0.000 1.408 153 G CA 0.287 45.274 45.100 -0.189 0.000 0.782 153 G HN 0.825 nan 8.290 nan 0.000 0.482 154 T N -0.157 114.283 114.554 -0.190 0.000 3.290 154 T HA 0.254 4.604 4.350 0.001 0.000 0.434 154 T C -0.471 174.102 174.700 -0.211 0.000 1.097 154 T CA 0.702 62.671 62.100 -0.217 0.000 1.136 154 T CB -0.054 68.764 68.868 -0.083 0.000 1.322 154 T HN 0.187 nan 8.240 nan 0.000 0.506 155 F N 0.682 120.613 119.950 -0.033 0.000 2.508 155 F HA 0.403 4.931 4.527 0.001 0.000 0.325 155 F C 0.567 176.242 175.800 -0.208 0.000 1.090 155 F CA -1.790 56.179 58.000 -0.051 0.000 0.945 155 F CB 0.951 39.999 39.000 0.080 0.000 1.156 155 F HN 0.469 nan 8.300 nan 0.000 0.463 156 E N 0.959 121.013 120.200 -0.244 0.000 2.529 156 E HA 0.252 4.602 4.350 0.001 0.000 0.259 156 E C 0.109 176.490 176.600 -0.365 0.000 0.966 156 E CA 0.330 56.484 56.400 -0.410 0.000 0.937 156 E CB 0.669 29.954 29.700 -0.691 0.000 0.923 156 E HN 0.698 nan 8.360 nan 0.000 0.468 157 A N 3.760 126.484 122.820 -0.160 0.000 2.382 157 A HA 0.206 4.526 4.320 0.001 0.000 0.228 157 A C -0.103 177.449 177.584 -0.053 0.000 1.217 157 A CA -0.046 51.949 52.037 -0.071 0.000 0.923 157 A CB 0.448 19.438 19.000 -0.017 0.000 0.979 157 A HN 0.315 nan 8.150 nan 0.000 0.515 158 V N -4.013 115.858 119.914 -0.072 0.000 3.040 158 V HA 0.979 5.099 4.120 0.001 0.000 0.312 158 V C 0.277 176.352 176.094 -0.032 0.000 1.115 158 V CA -0.265 62.014 62.300 -0.034 0.000 0.998 158 V CB 0.842 32.649 31.823 -0.026 0.000 1.042 158 V HN 1.282 nan 8.190 nan 0.000 0.433 159 G N 1.078 109.876 108.800 -0.004 0.000 2.288 159 G HA2 0.098 4.059 3.960 0.001 0.000 0.227 159 G HA3 0.098 4.059 3.960 0.001 0.000 0.227 159 G C -0.974 173.943 174.900 0.027 0.000 1.339 159 G CA -0.195 44.913 45.100 0.013 0.000 1.057 159 G HN 1.045 nan 8.290 nan 0.000 0.470 160 E N 0.432 120.661 120.200 0.049 0.000 2.290 160 E HA 0.365 4.716 4.350 0.001 0.000 0.277 160 E C -0.174 176.464 176.600 0.062 0.000 1.035 160 E CA -0.547 55.878 56.400 0.043 0.000 0.873 160 E CB 0.334 30.062 29.700 0.047 0.000 1.029 160 E HN 0.258 nan 8.360 nan 0.000 0.419 161 I N 3.821 124.417 120.570 0.044 0.000 2.395 161 I HA 0.125 4.296 4.170 0.001 0.000 0.289 161 I C 0.181 176.332 176.117 0.057 0.000 1.023 161 I CA 0.002 61.333 61.300 0.052 0.000 1.350 161 I CB 0.875 38.898 38.000 0.039 0.000 1.409 161 I HN 0.472 nan 8.210 nan 0.000 0.507 162 S N 3.331 119.066 115.700 0.058 0.000 2.618 162 S HA 0.759 5.230 4.470 0.001 0.000 0.277 162 S C -0.343 174.279 174.600 0.038 0.000 1.138 162 S CA -0.904 57.328 58.200 0.053 0.000 0.844 162 S CB 1.897 65.131 63.200 0.056 0.000 1.127 162 S HN 0.610 nan 8.310 nan 0.000 0.474 163 T N 0.134 114.706 114.554 0.029 0.000 2.944 163 T HA 0.737 5.087 4.350 0.001 0.000 0.284 163 T C -0.335 174.369 174.700 0.008 0.000 1.010 163 T CA -0.937 61.174 62.100 0.019 0.000 1.025 163 T CB 1.011 69.890 68.868 0.018 0.000 1.079 163 T HN 1.041 nan 8.240 nan 0.000 0.516 164 L N -0.008 121.216 121.223 0.002 0.000 2.385 164 L HA 0.606 4.946 4.340 0.001 0.000 0.273 164 L C 0.380 177.242 176.870 -0.013 0.000 0.990 164 L CA -0.938 53.897 54.840 -0.009 0.000 0.821 164 L CB 1.759 43.809 42.059 -0.014 0.000 1.279 164 L HN 0.788 nan 8.230 nan 0.000 0.412 165 R N 1.551 122.039 120.500 -0.019 0.000 2.223 165 R HA 0.202 4.542 4.340 0.001 0.000 0.198 165 R C -0.425 175.862 176.300 -0.021 0.000 0.984 165 R CA 0.827 56.916 56.100 -0.019 0.000 1.018 165 R CB 0.655 30.943 30.300 -0.021 0.000 0.945 165 R HN 0.917 nan 8.270 nan 0.000 0.479 166 E N -0.328 119.856 120.200 -0.027 0.000 2.389 166 E HA 0.139 4.490 4.350 0.001 0.000 0.281 166 E C -1.253 175.327 176.600 -0.033 0.000 1.111 166 E CA -0.814 55.570 56.400 -0.027 0.000 0.869 166 E CB 0.584 30.269 29.700 -0.025 0.000 1.259 166 E HN -0.098 nan 8.360 nan 0.000 0.434 167 I N 0.185 120.737 120.570 -0.029 0.000 2.677 167 I HA 0.415 4.585 4.170 0.001 0.000 0.305 167 I C 0.007 176.106 176.117 -0.030 0.000 0.988 167 I CA -0.784 60.497 61.300 -0.032 0.000 1.260 167 I CB 0.302 38.286 38.000 -0.027 0.000 1.410 167 I HN 0.418 nan 8.210 nan 0.000 0.523 168 L N 2.364 123.570 121.223 -0.029 0.000 2.358 168 L HA 0.526 4.867 4.340 0.001 0.000 0.268 168 L C 1.617 178.483 176.870 -0.006 0.000 1.032 168 L CA -0.844 53.980 54.840 -0.027 0.000 0.805 168 L CB 1.470 43.502 42.059 -0.045 0.000 1.253 168 L HN 0.878 nan 8.230 nan 0.000 0.452 169 A N 0.379 123.195 122.820 -0.006 0.000 1.997 169 A HA -0.258 4.062 4.320 0.001 0.000 0.221 169 A C 1.646 179.248 177.584 0.031 0.000 1.172 169 A CA 2.165 54.206 52.037 0.006 0.000 0.645 169 A CB -0.590 18.411 19.000 0.001 0.000 0.813 169 A HN 0.933 nan 8.150 nan 0.000 0.454 170 D N -1.365 119.062 120.400 0.046 0.000 2.116 170 D HA 0.023 4.664 4.640 0.001 0.000 0.193 170 D C 1.662 178.060 176.300 0.164 0.000 0.998 170 D CA 2.429 56.499 54.000 0.116 0.000 0.836 170 D CB -0.354 40.526 40.800 0.133 0.000 0.951 170 D HN 0.776 nan 8.370 nan 0.000 0.449 171 G N -1.751 107.101 108.800 0.087 0.000 2.157 171 G HA2 -0.283 3.678 3.960 0.001 0.000 0.239 171 G HA3 -0.283 3.678 3.960 0.001 0.000 0.239 171 G C 0.787 175.630 174.900 -0.095 0.000 0.982 171 G CA 0.478 45.575 45.100 -0.007 0.000 0.650 171 G HN 0.476 nan 8.290 nan 0.000 0.527 172 H N -0.589 118.511 119.070 0.050 0.000 3.205 172 H HA 0.193 4.750 4.556 0.001 0.000 0.252 172 H C 1.260 176.629 175.328 0.069 0.000 1.015 172 H CA 0.230 56.338 56.048 0.100 0.000 1.192 172 H CB 0.966 30.859 29.762 0.219 0.000 1.474 172 H HN 0.340 nan 8.280 nan 0.000 0.484 173 R N 0.841 121.400 120.500 0.097 0.000 2.637 173 R HA 0.680 5.020 4.340 0.001 0.000 0.291 173 R C -0.784 175.461 176.300 -0.091 0.000 0.963 173 R CA -0.571 55.484 56.100 -0.076 0.000 0.901 173 R CB 2.534 32.706 30.300 -0.212 0.000 1.160 173 R HN 0.025 nan 8.270 nan 0.000 0.457 174 A N 2.369 125.113 122.820 -0.126 0.000 2.354 174 A HA 0.536 4.856 4.320 0.001 0.000 0.321 174 A C -1.141 176.379 177.584 -0.108 0.000 1.125 174 A CA -0.724 51.255 52.037 -0.097 0.000 0.799 174 A CB 1.170 20.125 19.000 -0.076 0.000 1.293 174 A HN 0.584 nan 8.150 nan 0.000 0.452 175 L N 2.345 123.521 121.223 -0.079 0.000 2.268 175 L HA 0.457 4.798 4.340 0.001 0.000 0.289 175 L C -0.646 176.192 176.870 -0.054 0.000 1.064 175 L CA 0.035 54.833 54.840 -0.071 0.000 0.824 175 L CB 0.768 42.792 42.059 -0.058 0.000 1.202 175 L HN 0.456 nan 8.230 nan 0.000 0.433 176 V N 4.567 124.448 119.914 -0.054 0.000 2.539 176 V HA 0.425 4.545 4.120 0.001 0.000 0.292 176 V C -0.188 175.893 176.094 -0.022 0.000 1.045 176 V CA -0.793 61.488 62.300 -0.032 0.000 0.945 176 V CB 1.762 33.567 31.823 -0.030 0.000 0.993 176 V HN 0.390 nan 8.190 nan 0.000 0.464 177 V N 4.209 124.118 119.914 -0.008 0.000 2.340 177 V HA 0.691 4.811 4.120 0.001 0.000 0.277 177 V C 0.799 176.903 176.094 0.016 0.000 1.017 177 V CA 0.219 62.516 62.300 -0.005 0.000 0.820 177 V CB 0.687 32.502 31.823 -0.013 0.000 1.028 177 V HN 1.055 nan 8.190 nan 0.000 0.436 178 G N 4.784 113.602 108.800 0.031 0.000 2.379 178 G HA2 -0.038 3.922 3.960 0.001 0.000 0.287 178 G HA3 -0.038 3.922 3.960 0.001 0.000 0.287 178 G C 0.976 175.920 174.900 0.074 0.000 1.422 178 G CA 0.761 45.912 45.100 0.085 0.000 1.081 178 G HN 0.953 nan 8.290 nan 0.000 0.569 179 H N -1.345 117.730 119.070 0.008 0.000 2.384 179 H HA 0.238 4.795 4.556 0.001 0.000 0.300 179 H C 1.399 176.731 175.328 0.005 0.000 1.057 179 H CA 1.015 57.068 56.048 0.008 0.000 1.370 179 H CB -0.418 29.352 29.762 0.012 0.000 1.417 179 H HN 0.394 nan 8.280 nan 0.000 0.527 180 A N 1.906 124.345 122.820 -0.634 0.000 3.293 180 A HA 0.151 4.471 4.320 0.001 0.000 0.282 180 A C -0.404 177.060 177.584 -0.200 0.000 1.394 180 A CA -0.186 51.630 52.037 -0.369 0.000 1.118 180 A CB -0.481 18.261 19.000 -0.431 0.000 1.133 180 A HN 0.383 nan 8.150 nan 0.000 0.627 181 D N 0.627 120.955 120.400 -0.119 0.000 2.702 181 D HA -0.175 4.465 4.640 0.001 0.000 0.233 181 D C 0.247 176.501 176.300 -0.078 0.000 1.164 181 D CA 1.600 55.557 54.000 -0.073 0.000 0.638 181 D CB -0.500 40.267 40.800 -0.055 0.000 1.041 181 D HN 0.884 nan 8.370 nan 0.000 0.422 182 E N 1.041 121.186 120.200 -0.093 0.000 2.197 182 E HA 0.342 4.692 4.350 0.001 0.000 0.281 182 E C -0.516 176.061 176.600 -0.039 0.000 0.995 182 E CA -0.319 56.039 56.400 -0.071 0.000 0.808 182 E CB 1.133 30.779 29.700 -0.091 0.000 1.093 182 E HN 0.121 nan 8.360 nan 0.000 0.394 183 E N 3.446 123.624 120.200 -0.038 0.000 2.227 183 E HA 0.535 4.886 4.350 0.001 0.000 0.268 183 E C -0.573 176.001 176.600 -0.043 0.000 0.907 183 E CA -0.711 55.667 56.400 -0.037 0.000 0.786 183 E CB 2.082 31.758 29.700 -0.041 0.000 1.191 183 E HN 0.435 nan 8.360 nan 0.000 0.411 184 R N 0.586 121.056 120.500 -0.051 0.000 2.781 184 R HA 0.613 4.953 4.340 0.001 0.000 0.268 184 R C -1.566 174.674 176.300 -0.100 0.000 1.047 184 R CA -0.949 55.111 56.100 -0.068 0.000 0.925 184 R CB 1.754 32.025 30.300 -0.048 0.000 1.246 184 R HN 0.223 nan 8.270 nan 0.000 0.456 185 V N 2.176 122.003 119.914 -0.145 0.000 2.488 185 V HA 0.324 4.445 4.120 0.001 0.000 0.293 185 V C -0.586 175.332 176.094 -0.293 0.000 1.027 185 V CA -0.666 61.509 62.300 -0.207 0.000 0.862 185 V CB 1.862 33.549 31.823 -0.227 0.000 1.008 185 V HN 0.546 nan 8.190 nan 0.000 0.428 186 V N 1.158 120.900 119.914 -0.286 0.000 2.732 186 V HA 0.642 4.762 4.120 0.001 0.000 0.310 186 V C -0.329 175.492 176.094 -0.456 0.000 1.053 186 V CA -1.301 60.782 62.300 -0.362 0.000 0.957 186 V CB 1.344 33.017 31.823 -0.251 0.000 1.018 186 V HN 0.798 nan 8.190 nan 0.000 0.452 187 W N 1.908 122.847 121.300 -0.603 0.000 2.158 187 W HA 0.524 5.185 4.660 0.001 0.000 0.339 187 W C -0.074 176.006 176.519 -0.732 0.000 1.294 187 W CA -0.393 56.492 57.345 -0.766 0.000 1.231 187 W CB 0.347 28.958 29.460 -1.416 0.000 1.143 187 W HN 0.451 nan 8.180 nan 0.000 0.571 188 L N 3.404 124.577 121.223 -0.082 0.000 2.289 188 L HA 0.461 4.801 4.340 0.001 0.000 0.285 188 L C 0.559 177.456 176.870 0.044 0.000 1.049 188 L CA -0.764 54.044 54.840 -0.054 0.000 0.804 188 L CB 0.866 42.918 42.059 -0.013 0.000 1.195 188 L HN 0.532 nan 8.230 nan 0.000 0.428 189 A N 2.044 124.858 122.820 -0.010 0.000 2.454 189 A HA 0.126 4.446 4.320 0.001 0.000 0.260 189 A C 0.826 178.416 177.584 0.010 0.000 1.106 189 A CA -0.482 51.529 52.037 -0.043 0.000 0.780 189 A CB 0.054 18.788 19.000 -0.443 0.000 1.044 189 A HN 0.890 nan 8.150 nan 0.000 0.498 190 D N 2.810 123.263 120.400 0.088 0.000 2.345 190 D HA -0.199 4.441 4.640 0.001 0.000 0.190 190 D C -0.997 175.357 176.300 0.090 0.000 1.024 190 D CA 2.384 56.443 54.000 0.098 0.000 0.893 190 D CB -1.553 39.319 40.800 0.120 0.000 0.907 190 D HN 0.465 nan 8.370 nan 0.000 0.452 191 P HA -0.064 nan 4.420 nan 0.000 0.231 191 P C 0.552 177.902 177.300 0.084 0.000 1.154 191 P CA 0.821 64.010 63.100 0.149 0.000 0.762 191 P CB 0.042 31.910 31.700 0.279 0.000 0.790 192 L N -2.941 118.308 121.223 0.043 0.000 2.993 192 L HA 0.181 4.522 4.340 0.001 0.000 0.264 192 L C 1.437 178.307 176.870 0.000 0.000 1.154 192 L CA 0.627 55.481 54.840 0.023 0.000 0.972 192 L CB -0.305 41.760 42.059 0.010 0.000 1.373 192 L HN -0.085 nan 8.230 nan 0.000 0.564 193 I N -2.892 117.670 120.570 -0.013 0.000 4.082 193 I HA 0.512 4.683 4.170 0.001 0.000 0.337 193 I C 1.216 177.316 176.117 -0.029 0.000 1.352 193 I CA -0.784 60.491 61.300 -0.042 0.000 1.097 193 I CB -0.710 37.227 38.000 -0.104 0.000 1.048 193 I HN -0.079 nan 8.210 nan 0.000 0.393 194 A N 2.012 124.832 122.820 0.001 0.000 2.632 194 A HA -0.087 4.234 4.320 0.001 0.000 0.231 194 A C 1.526 179.112 177.584 0.002 0.000 1.027 194 A CA 0.603 52.647 52.037 0.013 0.000 0.759 194 A CB 0.107 19.128 19.000 0.036 0.000 0.939 194 A HN 0.496 nan 8.150 nan 0.000 0.505 195 E N 1.397 121.599 120.200 0.003 0.000 2.019 195 E HA -0.219 4.132 4.350 0.001 0.000 0.208 195 E C 0.350 176.952 176.600 0.003 0.000 1.030 195 E CA 1.992 58.392 56.400 0.000 0.000 0.856 195 E CB -0.419 29.283 29.700 0.004 0.000 0.781 195 E HN 0.938 nan 8.360 nan 0.000 0.471 196 D N 0.962 121.366 120.400 0.007 0.000 2.688 196 D HA 0.148 4.789 4.640 0.001 0.000 0.228 196 D C -0.247 176.060 176.300 0.011 0.000 1.116 196 D CA 0.156 54.160 54.000 0.008 0.000 1.023 196 D CB -0.596 40.209 40.800 0.008 0.000 1.100 196 D HN -0.007 nan 8.370 nan 0.000 0.487 197 L N 1.314 122.543 121.223 0.009 0.000 2.265 197 L HA 0.299 4.640 4.340 0.001 0.000 0.289 197 L C -1.893 174.982 176.870 0.008 0.000 1.033 197 L CA -2.216 52.630 54.840 0.011 0.000 0.814 197 L CB 1.716 43.782 42.059 0.011 0.000 1.203 197 L HN -0.081 nan 8.230 nan 0.000 0.423 198 P HA -0.048 nan 4.420 nan 0.000 0.219 198 P C 0.234 177.538 177.300 0.007 0.000 1.501 198 P CA 0.546 63.651 63.100 0.008 0.000 1.124 198 P CB 0.020 31.725 31.700 0.009 0.000 1.848 199 D N 1.078 121.480 120.400 0.004 0.000 4.005 199 D HA -0.313 4.328 4.640 0.001 0.000 0.222 199 D C 1.307 177.609 176.300 0.003 0.000 1.463 199 D CA 2.856 56.857 54.000 0.003 0.000 2.312 199 D CB -1.207 39.594 40.800 0.003 0.000 1.269 199 D HN 0.428 nan 8.370 nan 0.000 0.416 200 G N -1.668 107.135 108.800 0.005 0.000 2.163 200 G HA2 0.102 4.063 3.960 0.001 0.000 0.207 200 G HA3 0.102 4.063 3.960 0.001 0.000 0.207 200 G C -0.226 174.677 174.900 0.005 0.000 2.263 200 G CA 0.282 45.385 45.100 0.005 0.000 1.616 200 G HN 1.280 nan 8.290 nan 0.000 0.521 201 L N 0.911 122.137 121.223 0.004 0.000 0.584 201 L HA -0.074 4.267 4.340 0.001 0.000 0.356 201 L C -1.341 175.532 176.870 0.004 0.000 0.992 201 L CA -0.019 54.823 54.840 0.004 0.000 1.223 201 L CB -1.333 40.729 42.059 0.005 0.000 0.009 201 L HN 0.713 nan 8.230 nan 0.000 0.091 202 P HA 0.181 nan 4.420 nan 0.000 0.323 202 P C -0.823 176.480 177.300 0.004 0.000 1.319 202 P CA 0.084 63.186 63.100 0.004 0.000 0.741 202 P CB 0.345 32.047 31.700 0.003 0.000 1.545 203 E N -1.391 118.812 120.200 0.004 0.000 3.651 203 E HA 0.465 4.815 4.350 0.001 0.000 0.220 203 E C -0.242 176.360 176.600 0.005 0.000 1.222 203 E CA -0.246 56.157 56.400 0.005 0.000 1.114 203 E CB 0.441 30.144 29.700 0.005 0.000 1.278 203 E HN 0.404 nan 8.360 nan 0.000 0.412 204 A N 1.163 123.986 122.820 0.004 0.000 2.551 204 A HA 0.258 4.578 4.320 0.001 0.000 0.252 204 A C 0.896 178.482 177.584 0.004 0.000 1.199 204 A CA -0.193 51.846 52.037 0.004 0.000 0.972 204 A CB 0.400 19.402 19.000 0.003 0.000 1.153 204 A HN 0.435 nan 8.150 nan 0.000 0.559 205 L N 0.457 121.683 121.223 0.004 0.000 2.912 205 L HA 0.167 4.508 4.340 0.001 0.000 0.240 205 L C 0.485 177.358 176.870 0.005 0.000 1.262 205 L CA -0.308 54.535 54.840 0.005 0.000 1.058 205 L CB -0.456 41.606 42.059 0.005 0.000 1.383 205 L HN 0.490 nan 8.230 nan 0.000 0.512 206 N N 0.532 119.235 118.700 0.005 0.000 1.527 206 N HA -0.299 4.442 4.740 0.001 0.000 0.109 206 N C 0.019 175.533 175.510 0.007 0.000 0.829 206 N CA 1.229 54.282 53.050 0.006 0.000 0.846 206 N CB -0.282 38.208 38.487 0.006 0.000 0.864 206 N HN 0.180 nan 8.380 nan 0.000 0.691 207 D N 0.749 121.153 120.400 0.008 0.000 2.363 207 D HA 0.102 4.742 4.640 0.001 0.000 0.263 207 D C 0.640 176.946 176.300 0.009 0.000 1.258 207 D CA 0.339 54.344 54.000 0.009 0.000 0.907 207 D CB 0.309 41.114 40.800 0.009 0.000 1.107 207 D HN 0.368 nan 8.370 nan 0.000 0.495 208 D N 0.647 121.053 120.400 0.010 0.000 2.995 208 D HA -0.091 4.550 4.640 0.001 0.000 0.289 208 D C 1.014 177.322 176.300 0.013 0.000 1.116 208 D CA 1.904 55.910 54.000 0.011 0.000 0.994 208 D CB 0.264 41.070 40.800 0.010 0.000 1.209 208 D HN 0.527 nan 8.370 nan 0.000 0.458 209 T N -1.627 112.936 114.554 0.015 0.000 5.060 209 T HA -0.309 4.042 4.350 0.001 0.000 0.309 209 T C 0.353 175.066 174.700 0.020 0.000 1.248 209 T CA 1.067 63.178 62.100 0.018 0.000 2.322 209 T CB -2.094 66.785 68.868 0.019 0.000 1.982 209 T HN 0.303 nan 8.240 nan 0.000 0.955 210 R N 1.417 121.928 120.500 0.018 0.000 2.500 210 R HA 0.487 4.827 4.340 0.001 0.000 0.275 210 R C -2.236 174.077 176.300 0.022 0.000 1.051 210 R CA -1.854 54.258 56.100 0.020 0.000 1.088 210 R CB 0.321 30.631 30.300 0.016 0.000 1.063 210 R HN 0.224 nan 8.270 nan 0.000 0.511 211 P HA -0.048 nan 4.420 nan 0.000 0.260 211 P C -0.908 176.406 177.300 0.023 0.000 1.185 211 P CA 0.530 63.647 63.100 0.029 0.000 0.763 211 P CB 0.379 32.099 31.700 0.033 0.000 0.776 212 R N 1.874 122.388 120.500 0.022 0.000 2.960 212 R HA 0.599 4.940 4.340 0.001 0.000 0.249 212 R C -0.493 175.817 176.300 0.015 0.000 1.192 212 R CA -1.193 54.917 56.100 0.017 0.000 1.035 212 R CB 1.314 31.623 30.300 0.014 0.000 1.234 212 R HN 0.118 nan 8.270 nan 0.000 0.493 213 K N 0.613 121.019 120.400 0.010 0.000 2.118 213 K HA 0.200 4.520 4.320 0.001 0.000 0.264 213 K C -0.713 175.890 176.600 0.004 0.000 1.000 213 K CA -0.769 55.521 56.287 0.005 0.000 0.929 213 K CB 0.822 33.322 32.500 -0.000 0.000 1.021 213 K HN 0.357 nan 8.250 nan 0.000 0.463 214 L N 4.278 125.501 121.223 -0.000 0.000 2.360 214 L HA 0.201 4.541 4.340 0.001 0.000 0.276 214 L C 0.087 176.956 176.870 -0.002 0.000 1.121 214 L CA 0.588 55.428 54.840 0.000 0.000 0.845 214 L CB 0.466 42.523 42.059 -0.004 0.000 1.143 214 L HN 0.584 nan 8.230 nan 0.000 0.452 215 R N 5.267 125.767 120.500 0.001 0.000 2.573 215 R HA 0.432 4.773 4.340 0.001 0.000 0.272 215 R C -2.194 174.105 176.300 -0.002 0.000 1.009 215 R CA -1.783 54.317 56.100 -0.001 0.000 1.059 215 R CB 0.818 31.120 30.300 0.002 0.000 1.112 215 R HN 0.412 nan 8.270 nan 0.000 0.517 216 P HA 0.170 nan 4.420 nan 0.000 0.252 216 P C -0.167 177.132 177.300 -0.002 0.000 1.727 216 P CA 0.218 63.315 63.100 -0.005 0.000 1.134 216 P CB 0.686 32.381 31.700 -0.008 0.000 1.876 217 G N 2.179 110.979 108.800 0.001 0.000 4.335 217 G HA2 -0.044 3.916 3.960 0.001 0.000 0.188 217 G HA3 -0.044 3.916 3.960 0.001 0.000 0.188 217 G C -0.528 174.377 174.900 0.007 0.000 1.061 217 G CA -0.430 44.672 45.100 0.004 0.000 1.014 217 G HN 0.348 nan 8.290 nan 0.000 0.340 218 D N 1.715 122.121 120.400 0.009 0.000 2.383 218 D HA 0.413 5.053 4.640 0.001 0.000 0.233 218 D C 0.263 176.574 176.300 0.017 0.000 1.233 218 D CA 0.714 54.723 54.000 0.014 0.000 0.881 218 D CB 0.587 41.397 40.800 0.017 0.000 1.212 218 D HN 0.204 nan 8.370 nan 0.000 0.467 219 S N 0.160 115.874 115.700 0.023 0.000 2.462 219 S HA 0.537 5.007 4.470 0.001 0.000 0.294 219 S C -0.537 174.085 174.600 0.038 0.000 1.144 219 S CA -0.847 57.370 58.200 0.029 0.000 1.088 219 S CB 0.580 63.798 63.200 0.030 0.000 1.009 219 S HN 0.187 nan 8.310 nan 0.000 0.484 220 L N 2.622 123.871 121.223 0.043 0.000 2.334 220 L HA 0.559 4.900 4.340 0.001 0.000 0.276 220 L C -0.502 176.419 176.870 0.085 0.000 1.014 220 L CA -0.665 54.210 54.840 0.059 0.000 0.815 220 L CB 1.151 43.237 42.059 0.044 0.000 1.268 220 L HN 0.560 nan 8.230 nan 0.000 0.428 221 L N 4.342 125.638 121.223 0.122 0.000 2.278 221 L HA 0.667 5.007 4.340 0.001 0.000 0.287 221 L C -0.250 176.789 176.870 0.281 0.000 1.072 221 L CA 0.022 54.961 54.840 0.165 0.000 0.819 221 L CB 0.820 42.972 42.059 0.154 0.000 1.176 221 L HN 0.483 nan 8.230 nan 0.000 0.435 222 V N 1.687 121.753 119.914 0.254 0.000 3.126 222 V HA 0.712 4.832 4.120 0.001 0.000 0.314 222 V C -1.093 175.226 176.094 0.375 0.000 1.138 222 V CA -0.726 61.756 62.300 0.303 0.000 1.034 222 V CB 2.081 33.980 31.823 0.127 0.000 1.075 222 V HN 0.739 nan 8.190 nan 0.000 0.442 223 D N 1.103 121.759 120.400 0.426 0.000 2.412 223 D HA 0.330 4.970 4.640 0.001 0.000 0.276 223 D C 1.309 177.768 176.300 0.264 0.000 1.196 223 D CA 0.412 54.637 54.000 0.374 0.000 0.905 223 D CB 1.099 42.214 40.800 0.525 0.000 1.081 223 D HN 0.927 nan 8.370 nan 0.000 0.502 224 T N 0.258 114.918 114.554 0.177 0.000 2.760 224 T HA -0.229 4.122 4.350 0.001 0.000 0.269 224 T C 1.743 176.537 174.700 0.156 0.000 1.047 224 T CA 0.764 62.939 62.100 0.124 0.000 1.139 224 T CB 0.024 68.950 68.868 0.096 0.000 0.855 224 T HN 0.085 nan 8.240 nan 0.000 0.471 225 K N 1.624 122.158 120.400 0.223 0.000 2.097 225 K HA 0.179 4.499 4.320 0.001 0.000 0.206 225 K C 2.481 179.382 176.600 0.503 0.000 1.049 225 K CA 1.482 57.959 56.287 0.316 0.000 0.933 225 K CB -0.942 31.734 32.500 0.294 0.000 0.717 225 K HN 0.597 nan 8.250 nan 0.000 0.442 226 A N -0.745 122.392 122.820 0.528 0.000 1.974 226 A HA 0.376 4.696 4.320 0.001 0.000 0.219 226 A C 1.278 178.987 177.584 0.208 0.000 1.479 226 A CA 1.317 53.670 52.037 0.528 0.000 0.615 226 A CB -0.241 19.174 19.000 0.692 0.000 1.130 226 A HN 0.314 nan 8.150 nan 0.000 0.497 227 G N -2.349 106.644 108.800 0.323 0.000 4.275 227 G HA2 0.299 4.259 3.960 0.001 0.000 0.226 227 G HA3 0.299 4.259 3.960 0.001 0.000 0.226 227 G C -0.825 174.039 174.900 -0.061 0.000 1.391 227 G CA -0.471 44.678 45.100 0.081 0.000 1.225 227 G HN 0.255 nan 8.290 nan 0.000 0.627 228 Y N 0.739 121.007 120.300 -0.054 0.000 2.429 228 Y HA 0.705 5.255 4.550 0.001 0.000 0.342 228 Y C 0.747 176.357 175.900 -0.483 0.000 1.004 228 Y CA -0.192 57.678 58.100 -0.383 0.000 1.075 228 Y CB 2.138 40.083 38.460 -0.859 0.000 1.214 228 Y HN 0.341 nan 8.280 nan 0.000 0.455 229 A N 1.594 124.190 122.820 -0.374 0.000 2.259 229 A HA 0.633 4.954 4.320 0.001 0.000 0.278 229 A C -0.662 176.622 177.584 -0.499 0.000 1.107 229 A CA 0.250 52.133 52.037 -0.257 0.000 0.828 229 A CB 0.289 19.209 19.000 -0.133 0.000 1.111 229 A HN 0.820 nan 8.150 nan 0.000 0.498 230 F N -1.693 118.238 119.950 -0.030 0.000 2.720 230 F HA 0.202 4.730 4.527 0.001 0.000 0.405 230 F C 0.248 176.007 175.800 -0.069 0.000 0.853 230 F CA 0.808 58.724 58.000 -0.140 0.000 0.962 230 F CB 0.456 39.407 39.000 -0.082 0.000 1.135 230 F HN 0.798 nan 8.300 nan 0.000 0.587 231 E N -0.199 120.108 120.200 0.179 0.000 2.389 231 E HA 0.343 4.693 4.350 0.001 0.000 0.281 231 E C -1.333 175.325 176.600 0.097 0.000 1.111 231 E CA -0.947 55.534 56.400 0.135 0.000 0.869 231 E CB 1.605 31.399 29.700 0.158 0.000 1.259 231 E HN 0.028 nan 8.360 nan 0.000 0.434 232 R N 1.040 121.586 120.500 0.077 0.000 2.577 232 R HA 0.550 4.891 4.340 0.001 0.000 0.269 232 R C -0.476 175.857 176.300 0.055 0.000 1.084 232 R CA -0.462 55.672 56.100 0.057 0.000 1.163 232 R CB 0.751 31.079 30.300 0.047 0.000 1.100 232 R HN 0.473 nan 8.270 nan 0.000 0.547 233 I N 3.217 123.814 120.570 0.044 0.000 2.571 233 I HA 0.234 4.404 4.170 0.001 0.000 0.289 233 I C -2.253 173.882 176.117 0.031 0.000 1.115 233 I CA -2.395 58.928 61.300 0.039 0.000 1.045 233 I CB 1.963 39.987 38.000 0.040 0.000 1.238 233 I HN 0.584 nan 8.210 nan 0.000 0.424 234 P HA 0.126 nan 4.420 nan 0.000 0.263 234 P C -0.511 176.802 177.300 0.020 0.000 1.345 234 P CA -0.204 62.910 63.100 0.022 0.000 1.119 234 P CB 0.471 32.184 31.700 0.021 0.000 1.363 235 L N 5.722 126.957 121.223 0.020 0.000 2.292 235 L HA 0.258 4.599 4.340 0.001 0.000 0.284 235 L C 0.041 176.920 176.870 0.015 0.000 1.065 235 L CA -0.618 54.233 54.840 0.018 0.000 0.806 235 L CB 1.603 43.673 42.059 0.019 0.000 1.175 235 L HN 0.198 nan 8.230 nan 0.000 0.431 236 V N 3.960 123.882 119.914 0.013 0.000 2.328 236 V HA 0.782 4.903 4.120 0.001 0.000 0.278 236 V C -1.961 174.139 176.094 0.011 0.000 1.021 236 V CA -0.800 61.507 62.300 0.011 0.000 0.838 236 V CB 0.115 31.944 31.823 0.010 0.000 0.999 236 V HN 0.874 nan 8.190 nan 0.000 0.447 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.106 63.100 0.010 0.000 0.800 237 P CB 0.000 31.706 31.700 0.010 0.000 0.726