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_F 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 0.000 176.303 176.300 0.005 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 0.000 0.000 0.687 49 P HA 0.369 nan 4.420 nan 0.000 0.272 49 P C -0.480 176.832 177.300 0.019 0.000 1.230 49 P CA -0.651 62.461 63.100 0.020 0.000 0.788 49 P CB 0.716 32.423 31.700 0.012 0.000 0.949 50 R N 0.445 120.966 120.500 0.036 0.000 2.784 50 R HA 0.304 4.655 4.340 0.017 0.000 0.266 50 R C 0.367 176.681 176.300 0.025 0.000 1.044 50 R CA 0.135 56.253 56.100 0.031 0.000 1.151 50 R CB 0.298 30.635 30.300 0.062 0.000 1.037 50 R HN 0.792 nan 8.270 nan 0.000 0.478 51 S N 0.277 115.990 115.700 0.021 0.000 2.667 51 S HA 0.239 4.720 4.470 0.017 0.000 0.292 51 S C 0.322 174.936 174.600 0.023 0.000 1.126 51 S CA -0.998 57.212 58.200 0.018 0.000 0.881 51 S CB 1.790 64.998 63.200 0.013 0.000 1.132 51 S HN 0.603 nan 8.310 nan 0.000 0.492 52 E N 1.190 121.403 120.200 0.022 0.000 2.160 52 E HA -0.134 4.226 4.350 0.017 0.000 0.195 52 E C 1.605 178.222 176.600 0.029 0.000 0.991 52 E CA 1.455 57.871 56.400 0.027 0.000 0.810 52 E CB -0.262 29.452 29.700 0.023 0.000 0.742 52 E HN 0.796 nan 8.360 nan 0.000 0.466 53 E N 0.546 120.760 120.200 0.023 0.000 2.072 53 E HA -0.150 4.210 4.350 0.017 0.000 0.191 53 E C 1.680 178.296 176.600 0.026 0.000 0.985 53 E CA 0.847 57.261 56.400 0.023 0.000 0.801 53 E CB -0.026 29.684 29.700 0.016 0.000 0.750 53 E HN 0.232 nan 8.360 nan 0.000 0.452 54 D N 0.911 121.326 120.400 0.024 0.000 2.149 54 D HA -0.130 4.521 4.640 0.017 0.000 0.198 54 D C 1.647 177.968 176.300 0.034 0.000 0.990 54 D CA 0.826 54.840 54.000 0.023 0.000 0.839 54 D CB -0.256 40.554 40.800 0.017 0.000 0.948 54 D HN 0.113 nan 8.370 nan 0.000 0.460 55 N N 1.120 119.846 118.700 0.042 0.000 2.166 55 N HA -0.119 4.631 4.740 0.017 0.000 0.186 55 N C 1.697 177.249 175.510 0.070 0.000 1.019 55 N CA 0.667 53.751 53.050 0.058 0.000 0.856 55 N CB -0.265 38.259 38.487 0.062 0.000 0.993 55 N HN 0.434 nan 8.380 nan 0.000 0.426 56 E N 0.599 120.837 120.200 0.063 0.000 2.072 56 E HA -0.052 4.309 4.350 0.017 0.000 0.191 56 E C 2.012 178.659 176.600 0.078 0.000 0.985 56 E CA 0.596 57.041 56.400 0.074 0.000 0.801 56 E CB -0.083 29.649 29.700 0.053 0.000 0.750 56 E HN 0.301 nan 8.360 nan 0.000 0.452 57 L N 1.045 122.300 121.223 0.054 0.000 2.093 57 L HA -0.139 4.211 4.340 0.017 0.000 0.208 57 L C 1.969 178.866 176.870 0.044 0.000 1.085 57 L CA 0.758 55.626 54.840 0.046 0.000 0.755 57 L CB -0.354 41.722 42.059 0.029 0.000 0.904 57 L HN 0.124 nan 8.230 nan 0.000 0.435 58 N N -0.147 118.577 118.700 0.041 0.000 2.424 58 N HA -0.047 4.703 4.740 0.017 0.000 0.178 58 N C 1.794 177.322 175.510 0.031 0.000 1.060 58 N CA 0.379 53.444 53.050 0.026 0.000 0.901 58 N CB 0.259 38.757 38.487 0.018 0.000 0.979 58 N HN 0.155 nan 8.380 nan 0.000 0.451 59 L N 2.382 123.650 121.223 0.075 0.000 2.012 59 L HA -0.053 4.298 4.340 0.017 0.000 0.210 59 L C -0.885 175.979 176.870 -0.009 0.000 1.073 59 L CA 2.112 57.012 54.840 0.101 0.000 0.748 59 L CB -1.341 40.865 42.059 0.244 0.000 0.891 59 L HN 0.002 nan 8.230 nan 0.000 0.431 60 P HA -0.128 nan 4.420 nan 0.000 0.214 60 P C 1.080 178.280 177.300 -0.167 0.000 1.163 60 P CA 1.785 64.826 63.100 -0.099 0.000 0.883 60 P CB -0.143 31.603 31.700 0.076 0.000 0.788 61 N N -1.002 117.648 118.700 -0.084 0.000 2.137 61 N HA -0.145 4.606 4.740 0.017 0.000 0.190 61 N C 1.630 177.058 175.510 -0.136 0.000 1.017 61 N CA 1.030 54.024 53.050 -0.094 0.000 0.859 61 N CB -0.958 37.493 38.487 -0.060 0.000 1.002 61 N HN 0.104 nan 8.380 nan 0.000 0.428 62 L N 0.161 121.310 121.223 -0.124 0.000 1.976 62 L HA -0.133 4.218 4.340 0.017 0.000 0.209 62 L C 2.448 179.232 176.870 -0.143 0.000 1.071 62 L CA 1.258 56.023 54.840 -0.125 0.000 0.746 62 L CB -0.677 41.380 42.059 -0.002 0.000 0.890 62 L HN 0.196 nan 8.230 nan 0.000 0.432 63 A N 0.049 122.719 122.820 -0.250 0.000 1.917 63 A HA -0.278 4.052 4.320 0.017 0.000 0.219 63 A C 2.482 179.888 177.584 -0.296 0.000 1.182 63 A CA 2.125 53.909 52.037 -0.422 0.000 0.633 63 A CB -0.848 17.425 19.000 -1.211 0.000 0.819 63 A HN 0.463 nan 8.150 nan 0.000 0.448 64 A N -0.465 122.196 122.820 -0.265 0.000 1.933 64 A HA 0.190 4.520 4.320 0.017 0.000 0.218 64 A C 2.488 179.990 177.584 -0.137 0.000 1.175 64 A CA 2.030 53.966 52.037 -0.169 0.000 0.628 64 A CB -0.922 18.001 19.000 -0.128 0.000 0.814 64 A HN 1.080 nan 8.150 nan 0.000 0.444 65 A N -1.435 121.275 122.820 -0.183 0.000 1.898 65 A HA -0.070 4.260 4.320 0.017 0.000 0.216 65 A C 2.089 179.543 177.584 -0.217 0.000 1.181 65 A CA 1.404 53.306 52.037 -0.225 0.000 0.620 65 A CB -0.811 17.991 19.000 -0.330 0.000 0.819 65 A HN 0.613 nan 8.150 nan 0.000 0.442 66 Y N -0.419 119.826 120.300 -0.092 0.000 2.293 66 Y HA -0.159 4.398 4.550 0.012 0.000 0.291 66 Y C 3.162 179.021 175.900 -0.068 0.000 1.137 66 Y CA 1.228 59.284 58.100 -0.073 0.000 1.202 66 Y CB -0.041 38.366 38.460 -0.088 0.000 0.990 66 Y HN 0.394 nan 8.280 nan 0.000 0.537 67 S N -0.921 114.804 115.700 0.043 0.000 2.368 67 S HA -0.224 4.256 4.470 0.017 0.000 0.224 67 S C 2.366 176.971 174.600 0.008 0.000 1.029 67 S CA 1.394 59.600 58.200 0.010 0.000 0.988 67 S CB -0.581 62.599 63.200 -0.033 0.000 0.838 67 S HN 0.460 nan 8.310 nan 0.000 0.462 68 S N 0.747 116.437 115.700 -0.016 0.000 2.368 68 S HA -0.035 4.445 4.470 0.017 0.000 0.225 68 S C 1.815 176.415 174.600 0.000 0.000 1.030 68 S CA 1.389 59.578 58.200 -0.018 0.000 0.999 68 S CB -0.588 62.586 63.200 -0.043 0.000 0.844 68 S HN 0.609 nan 8.310 nan 0.000 0.459 69 I N 1.319 121.896 120.570 0.012 0.000 2.208 69 I HA -0.200 3.981 4.170 0.017 0.000 0.245 69 I C 2.303 178.451 176.117 0.052 0.000 1.097 69 I CA 1.166 62.490 61.300 0.040 0.000 1.363 69 I CB -0.424 37.629 38.000 0.088 0.000 1.051 69 I HN 0.327 nan 8.210 nan 0.000 0.413 70 L N 0.146 121.405 121.223 0.060 0.000 2.012 70 L HA -0.250 4.101 4.340 0.017 0.000 0.210 70 L C 2.821 179.710 176.870 0.031 0.000 1.073 70 L CA 1.614 56.482 54.840 0.046 0.000 0.748 70 L CB -0.658 41.426 42.059 0.042 0.000 0.891 70 L HN 0.194 nan 8.230 nan 0.000 0.431 71 R N -0.471 120.043 120.500 0.023 0.000 2.081 71 R HA -0.110 4.241 4.340 0.017 0.000 0.235 71 R C 2.384 178.693 176.300 0.016 0.000 1.131 71 R CA 1.607 57.717 56.100 0.017 0.000 0.960 71 R CB -0.379 29.927 30.300 0.011 0.000 0.856 71 R HN 0.278 nan 8.270 nan 0.000 0.436 72 S N 1.035 116.744 115.700 0.015 0.000 2.469 72 S HA -0.032 4.448 4.470 0.017 0.000 0.238 72 S C 1.733 176.345 174.600 0.019 0.000 0.998 72 S CA 0.783 58.992 58.200 0.014 0.000 0.957 72 S CB -0.027 63.180 63.200 0.011 0.000 0.764 72 S HN 0.252 nan 8.310 nan 0.000 0.514 73 L N -0.051 121.187 121.223 0.025 0.000 2.477 73 L HA 0.228 4.579 4.340 0.017 0.000 0.220 73 L C 1.803 178.686 176.870 0.022 0.000 1.106 73 L CA 0.561 55.417 54.840 0.027 0.000 0.851 73 L CB -0.110 41.969 42.059 0.034 0.000 0.994 73 L HN 0.506 nan 8.230 nan 0.000 0.462 74 G N -0.803 108.008 108.800 0.019 0.000 2.184 74 G HA2 -0.171 3.800 3.960 0.017 0.000 0.206 74 G HA3 -0.171 3.800 3.960 0.017 0.000 0.206 74 G C 0.189 175.099 174.900 0.016 0.000 0.995 74 G CA -0.455 44.655 45.100 0.016 0.000 0.651 74 G HN 0.170 nan 8.290 nan 0.000 0.511 75 E N 0.550 120.762 120.200 0.019 0.000 2.342 75 E HA 0.450 4.810 4.350 0.017 0.000 0.257 75 E C -0.699 175.912 176.600 0.018 0.000 1.150 75 E CA -0.379 56.032 56.400 0.018 0.000 0.926 75 E CB 1.172 30.885 29.700 0.021 0.000 1.074 75 E HN 0.215 nan 8.360 nan 0.000 0.449 76 D N 1.241 121.651 120.400 0.017 0.000 2.454 76 D HA 0.239 4.889 4.640 0.017 0.000 0.225 76 D C -2.089 174.223 176.300 0.019 0.000 1.081 76 D CA -2.221 51.789 54.000 0.017 0.000 0.864 76 D CB 1.230 42.039 40.800 0.015 0.000 1.040 76 D HN -0.076 nan 8.370 nan 0.000 0.517 77 P HA -0.098 nan 4.420 nan 0.000 0.231 77 P C 0.893 178.211 177.300 0.029 0.000 1.158 77 P CA 0.744 63.859 63.100 0.025 0.000 0.763 77 P CB 0.330 32.044 31.700 0.024 0.000 0.805 78 Q N -1.329 118.486 119.800 0.025 0.000 2.302 78 Q HA 0.027 4.378 4.340 0.017 0.000 0.202 78 Q C 1.081 177.094 176.000 0.023 0.000 0.936 78 Q CA 0.283 56.101 55.803 0.026 0.000 0.886 78 Q CB -0.359 28.392 28.738 0.022 0.000 0.986 78 Q HN 0.290 nan 8.270 nan 0.000 0.487 79 R N 2.083 122.595 120.500 0.019 0.000 2.538 79 R HA -0.161 4.190 4.340 0.017 0.000 0.273 79 R C 1.162 177.472 176.300 0.017 0.000 0.967 79 R CA 0.334 56.444 56.100 0.016 0.000 1.101 79 R CB 0.595 30.904 30.300 0.015 0.000 0.908 79 R HN 0.113 nan 8.270 nan 0.000 0.411 80 Q N 3.523 123.331 119.800 0.014 0.000 1.991 80 Q HA -0.182 4.168 4.340 0.017 0.000 0.213 80 Q C 1.594 177.602 176.000 0.013 0.000 1.022 80 Q CA 2.756 58.567 55.803 0.013 0.000 0.877 80 Q CB -0.849 27.894 28.738 0.008 0.000 0.970 80 Q HN 0.903 nan 8.270 nan 0.000 0.414 81 G N -1.109 107.697 108.800 0.010 0.000 2.882 81 G HA2 0.018 3.989 3.960 0.017 0.000 0.206 81 G HA3 0.018 3.989 3.960 0.017 0.000 0.206 81 G C 0.741 175.648 174.900 0.011 0.000 1.155 81 G CA 0.330 45.435 45.100 0.009 0.000 0.800 81 G HN 0.328 nan 8.290 nan 0.000 0.524 82 L N -0.343 120.890 121.223 0.017 0.000 2.817 82 L HA 0.471 4.822 4.340 0.017 0.000 0.248 82 L C 2.276 179.167 176.870 0.035 0.000 1.133 82 L CA 0.269 55.121 54.840 0.021 0.000 0.935 82 L CB 0.028 42.099 42.059 0.019 0.000 1.266 82 L HN 0.099 nan 8.230 nan 0.000 0.535 83 L N -0.432 120.816 121.223 0.041 0.000 1.990 83 L HA -0.261 4.089 4.340 0.017 0.000 0.213 83 L C 1.859 178.791 176.870 0.104 0.000 1.072 83 L CA 1.604 56.482 54.840 0.063 0.000 0.755 83 L CB -0.302 41.789 42.059 0.054 0.000 0.889 83 L HN 0.205 nan 8.230 nan 0.000 0.432 84 K N -1.141 119.316 120.400 0.096 0.000 2.444 84 K HA 0.028 4.358 4.320 0.017 0.000 0.193 84 K C 1.794 178.473 176.600 0.131 0.000 1.024 84 K CA 0.350 56.726 56.287 0.149 0.000 1.077 84 K CB 0.161 32.714 32.500 0.088 0.000 0.833 84 K HN 0.283 nan 8.250 nan 0.000 0.517 85 T N 1.769 116.361 114.554 0.064 0.000 2.684 85 T HA -0.098 4.263 4.350 0.017 0.000 0.267 85 T C -1.082 173.604 174.700 -0.023 0.000 1.036 85 T CA 1.141 63.245 62.100 0.007 0.000 1.148 85 T CB -0.860 68.001 68.868 -0.011 0.000 0.863 85 T HN 0.131 nan 8.240 nan 0.000 0.436 86 P HA -0.098 nan 4.420 nan 0.000 0.216 86 P C 0.616 177.804 177.300 -0.188 0.000 1.150 86 P CA 1.106 64.145 63.100 -0.103 0.000 0.843 86 P CB -0.169 31.430 31.700 -0.167 0.000 0.787 87 W N -0.735 120.566 121.300 0.001 0.000 2.494 87 W HA 0.090 4.763 4.660 0.021 0.000 0.286 87 W C 2.567 179.055 176.519 -0.052 0.000 1.218 87 W CA 0.479 57.820 57.345 -0.007 0.000 1.313 87 W CB -0.585 28.869 29.460 -0.011 0.000 1.105 87 W HN -0.181 nan 8.180 nan 0.000 0.561 88 R N 0.134 120.706 120.500 0.120 0.000 2.092 88 R HA -0.064 4.287 4.340 0.017 0.000 0.231 88 R C 2.332 178.557 176.300 -0.125 0.000 1.119 88 R CA 1.443 57.541 56.100 -0.003 0.000 0.970 88 R CB -0.780 29.508 30.300 -0.021 0.000 0.864 88 R HN 0.132 nan 8.270 nan 0.000 0.440 89 A N 1.162 123.845 122.820 -0.227 0.000 1.898 89 A HA -0.066 4.264 4.320 0.017 0.000 0.216 89 A C 2.333 179.662 177.584 -0.424 0.000 1.181 89 A CA 1.567 53.310 52.037 -0.491 0.000 0.620 89 A CB -0.541 17.900 19.000 -0.933 0.000 0.819 89 A HN 0.381 nan 8.150 nan 0.000 0.442 90 A N -0.887 121.833 122.820 -0.165 0.000 1.873 90 A HA -0.073 4.257 4.320 0.017 0.000 0.215 90 A C 2.305 179.906 177.584 0.029 0.000 1.186 90 A CA 2.259 54.351 52.037 0.091 0.000 0.616 90 A CB -1.347 17.707 19.000 0.089 0.000 0.823 90 A HN 0.410 nan 8.150 nan 0.000 0.442 91 T N 0.449 115.011 114.554 0.013 0.000 2.759 91 T HA -0.054 4.306 4.350 0.017 0.000 0.269 91 T C 2.168 176.799 174.700 -0.114 0.000 1.042 91 T CA 1.620 63.721 62.100 0.002 0.000 1.140 91 T CB -0.440 68.437 68.868 0.016 0.000 0.864 91 T HN 0.596 nan 8.240 nan 0.000 0.455 92 A N 1.343 124.011 122.820 -0.253 0.000 1.873 92 A HA -0.047 4.284 4.320 0.017 0.000 0.215 92 A C 2.237 179.333 177.584 -0.814 0.000 1.186 92 A CA 1.803 53.486 52.037 -0.591 0.000 0.616 92 A CB -0.664 17.999 19.000 -0.562 0.000 0.823 92 A HN 0.404 nan 8.150 nan 0.000 0.442 93 M N 0.046 119.439 119.600 -0.345 0.000 2.213 93 M HA -0.159 4.331 4.480 0.017 0.000 0.263 93 M C 2.015 178.337 176.300 0.036 0.000 1.062 93 M CA 1.699 56.978 55.300 -0.035 0.000 1.105 93 M CB -0.671 32.056 32.600 0.212 0.000 1.385 93 M HN 0.524 nan 8.290 nan 0.000 0.417 94 Q N -1.681 118.130 119.800 0.019 0.000 2.167 94 Q HA -0.153 4.198 4.340 0.017 0.000 0.202 94 Q C 2.027 178.067 176.000 0.067 0.000 0.970 94 Q CA 1.614 57.461 55.803 0.073 0.000 0.855 94 Q CB -0.357 28.428 28.738 0.079 0.000 0.911 94 Q HN 0.601 nan 8.270 nan 0.000 0.438 95 F N 0.292 120.154 119.950 -0.145 0.000 2.146 95 F HA -0.134 4.403 4.527 0.016 0.000 0.298 95 F C 1.635 177.457 175.800 0.037 0.000 1.096 95 F CA 1.229 59.167 58.000 -0.103 0.000 1.275 95 F CB -0.145 38.731 39.000 -0.205 0.000 1.008 95 F HN -0.029 nan 8.300 nan 0.000 0.480 96 F N -0.082 119.957 119.950 0.149 0.000 2.333 96 F HA -0.180 4.356 4.527 0.015 0.000 0.300 96 F C 1.895 177.645 175.800 -0.082 0.000 1.083 96 F CA 0.931 58.955 58.000 0.040 0.000 1.395 96 F CB -0.539 38.512 39.000 0.084 0.000 1.056 96 F HN 0.062 nan 8.300 nan 0.000 0.529 97 T N -2.685 111.935 114.554 0.111 0.000 3.215 97 T HA 0.092 4.453 4.350 0.017 0.000 0.271 97 T C 1.138 175.786 174.700 -0.088 0.000 1.012 97 T CA -0.555 61.537 62.100 -0.013 0.000 0.899 97 T CB -0.242 68.763 68.868 0.228 0.000 1.089 97 T HN 0.344 nan 8.240 nan 0.000 0.552 98 K N 0.975 121.282 120.400 -0.155 0.000 2.515 98 K HA 0.092 4.423 4.320 0.017 0.000 0.196 98 K C 2.068 178.561 176.600 -0.178 0.000 1.038 98 K CA 0.959 57.149 56.287 -0.162 0.000 0.967 98 K CB -0.622 31.700 32.500 -0.296 0.000 0.780 98 K HN 0.326 nan 8.250 nan 0.000 0.483 99 G N 0.475 109.109 108.800 -0.276 0.000 2.484 99 G HA2 -0.179 3.791 3.960 0.017 0.000 0.218 99 G HA3 -0.179 3.791 3.960 0.017 0.000 0.218 99 G C 0.898 175.673 174.900 -0.209 0.000 1.130 99 G CA 0.187 45.112 45.100 -0.291 0.000 0.784 99 G HN 0.400 nan 8.290 nan 0.000 0.543 100 Y N 0.954 121.211 120.300 -0.072 0.000 2.352 100 Y HA -0.097 4.463 4.550 0.016 0.000 0.292 100 Y C 2.924 178.792 175.900 -0.054 0.000 1.136 100 Y CA 1.085 59.155 58.100 -0.050 0.000 1.227 100 Y CB 0.182 38.629 38.460 -0.021 0.000 0.991 100 Y HN 0.357 nan 8.280 nan 0.000 0.545 101 Q N 0.808 120.657 119.800 0.083 0.000 2.282 101 Q HA 0.155 4.506 4.340 0.017 0.000 0.205 101 Q C -0.639 175.354 176.000 -0.012 0.000 0.915 101 Q CA 0.273 56.096 55.803 0.033 0.000 0.949 101 Q CB 0.028 28.780 28.738 0.023 0.000 1.035 101 Q HN 0.437 nan 8.270 nan 0.000 0.484 102 E N 0.493 120.669 120.200 -0.039 0.000 2.369 102 E HA 0.432 4.792 4.350 0.017 0.000 0.270 102 E C -1.458 175.091 176.600 -0.085 0.000 0.909 102 E CA -0.711 55.646 56.400 -0.072 0.000 0.775 102 E CB 2.388 32.020 29.700 -0.113 0.000 1.270 102 E HN 0.044 nan 8.360 nan 0.000 0.445 103 T N 1.117 115.623 114.554 -0.079 0.000 2.861 103 T HA 0.226 4.587 4.350 0.017 0.000 0.287 103 T C 0.553 175.201 174.700 -0.087 0.000 1.003 103 T CA -0.529 61.526 62.100 -0.074 0.000 0.977 103 T CB 1.036 69.885 68.868 -0.030 0.000 0.996 103 T HN 0.481 nan 8.240 nan 0.000 0.448 104 I N 4.320 124.831 120.570 -0.098 0.000 2.423 104 I HA -0.098 4.082 4.170 0.017 0.000 0.254 104 I C 2.294 178.399 176.117 -0.020 0.000 1.151 104 I CA 1.757 63.020 61.300 -0.062 0.000 1.421 104 I CB -0.344 37.673 38.000 0.029 0.000 1.079 104 I HN 0.755 nan 8.210 nan 0.000 0.431 105 S N 0.753 116.447 115.700 -0.011 0.000 2.378 105 S HA -0.284 4.197 4.470 0.017 0.000 0.229 105 S C 1.695 176.289 174.600 -0.010 0.000 1.052 105 S CA 1.845 60.043 58.200 -0.004 0.000 1.084 105 S CB -0.761 62.438 63.200 -0.003 0.000 0.950 105 S HN 0.572 nan 8.310 nan 0.000 0.440 106 D N 1.174 121.563 120.400 -0.018 0.000 2.108 106 D HA -0.113 4.537 4.640 0.017 0.000 0.190 106 D C 2.191 178.482 176.300 -0.016 0.000 0.995 106 D CA 1.522 55.512 54.000 -0.017 0.000 0.834 106 D CB -0.712 40.074 40.800 -0.024 0.000 0.967 106 D HN 0.307 nan 8.370 nan 0.000 0.446 107 V N 1.362 121.263 119.914 -0.023 0.000 2.407 107 V HA -0.180 3.950 4.120 0.017 0.000 0.248 107 V C 2.531 178.617 176.094 -0.014 0.000 1.055 107 V CA 0.900 63.189 62.300 -0.020 0.000 1.049 107 V CB -0.522 31.284 31.823 -0.028 0.000 0.662 107 V HN 0.115 nan 8.190 nan 0.000 0.455 108 L N 0.458 121.675 121.223 -0.011 0.000 2.633 108 L HA 0.020 4.370 4.340 0.017 0.000 0.235 108 L C 1.567 178.433 176.870 -0.007 0.000 1.163 108 L CA 1.036 55.870 54.840 -0.009 0.000 0.859 108 L CB -0.309 41.750 42.059 0.001 0.000 0.973 108 L HN 0.330 nan 8.230 nan 0.000 0.451 109 N N -0.578 118.120 118.700 -0.004 0.000 2.203 109 N HA 0.062 4.812 4.740 0.017 0.000 0.207 109 N C -0.233 175.280 175.510 0.006 0.000 1.130 109 N CA 0.203 53.255 53.050 0.002 0.000 0.861 109 N CB 0.389 38.877 38.487 0.002 0.000 1.005 109 N HN 0.334 nan 8.380 nan 0.000 0.507 110 D N 0.309 120.711 120.400 0.003 0.000 2.615 110 D HA 0.171 4.822 4.640 0.017 0.000 0.236 110 D C 0.334 176.642 176.300 0.013 0.000 1.233 110 D CA -0.093 53.913 54.000 0.010 0.000 0.829 110 D CB 0.423 41.227 40.800 0.007 0.000 1.024 110 D HN 0.068 nan 8.370 nan 0.000 0.490 111 A N 0.594 123.420 122.820 0.011 0.000 2.351 111 A HA 0.550 4.880 4.320 0.017 0.000 0.257 111 A C 0.182 177.790 177.584 0.039 0.000 1.087 111 A CA -0.068 51.976 52.037 0.011 0.000 0.798 111 A CB 0.575 19.576 19.000 0.001 0.000 1.033 111 A HN 0.220 nan 8.150 nan 0.000 0.488 112 I N 0.473 121.072 120.570 0.047 0.000 2.545 112 I HA 0.277 4.457 4.170 0.017 0.000 0.292 112 I C -0.654 175.517 176.117 0.090 0.000 1.040 112 I CA -0.419 60.928 61.300 0.078 0.000 1.068 112 I CB 1.935 39.976 38.000 0.068 0.000 1.251 112 I HN 0.713 nan 8.210 nan 0.000 0.424 113 F N 5.661 125.616 119.950 0.008 0.000 2.495 113 F HA 0.339 4.876 4.527 0.017 0.000 0.365 113 F C -0.190 175.605 175.800 -0.008 0.000 1.090 113 F CA 0.597 58.597 58.000 0.001 0.000 1.235 113 F CB 0.389 39.386 39.000 -0.004 0.000 1.119 113 F HN 0.437 nan 8.300 nan 0.000 0.562 114 D N 5.060 124.995 120.400 -0.774 0.000 2.400 114 D HA 0.064 4.715 4.640 0.017 0.000 0.197 114 D C -0.709 175.241 176.300 -0.583 0.000 1.295 114 D CA -0.290 53.388 54.000 -0.536 0.000 0.878 114 D CB 0.649 41.304 40.800 -0.242 0.000 1.659 114 D HN 0.740 nan 8.370 nan 0.000 0.546 115 E N 1.957 121.824 120.200 -0.555 0.000 2.651 115 E HA 0.184 4.545 4.350 0.017 0.000 0.208 115 E C -0.544 175.938 176.600 -0.198 0.000 0.997 115 E CA -0.331 55.868 56.400 -0.334 0.000 1.020 115 E CB 0.397 29.931 29.700 -0.276 0.000 1.052 115 E HN 0.095 nan 8.360 nan 0.000 0.465 116 D N 0.674 120.909 120.400 -0.277 0.000 2.369 116 D HA 0.065 4.716 4.640 0.017 0.000 0.211 116 D C -0.274 175.944 176.300 -0.137 0.000 1.077 116 D CA 0.206 54.068 54.000 -0.229 0.000 0.842 116 D CB 0.083 40.703 40.800 -0.300 0.000 0.947 116 D HN 0.430 nan 8.370 nan 0.000 0.509 117 H N 0.694 119.736 119.070 -0.046 0.000 2.360 117 H HA 0.160 4.726 4.556 0.017 0.000 0.233 117 H C -0.639 174.664 175.328 -0.041 0.000 1.473 117 H CA -0.622 55.404 56.048 -0.037 0.000 1.352 117 H CB 0.440 30.182 29.762 -0.032 0.000 1.493 117 H HN -0.194 nan 8.280 nan 0.000 0.533 118 D N 3.332 123.778 120.400 0.077 0.000 2.498 118 D HA -0.001 4.649 4.640 0.017 0.000 0.229 118 D C -0.162 176.145 176.300 0.011 0.000 1.188 118 D CA -0.054 53.963 54.000 0.029 0.000 1.028 118 D CB 0.034 40.843 40.800 0.014 0.000 1.087 118 D HN 0.710 nan 8.370 nan 0.000 0.510 119 E N 1.560 121.755 120.200 -0.009 0.000 2.412 119 E HA 0.232 4.593 4.350 0.017 0.000 0.279 119 E C -0.965 175.587 176.600 -0.080 0.000 0.984 119 E CA -1.092 55.284 56.400 -0.040 0.000 0.788 119 E CB 0.887 30.559 29.700 -0.046 0.000 1.277 119 E HN 0.156 nan 8.360 nan 0.000 0.455 120 M N 2.297 121.853 119.600 -0.073 0.000 2.185 120 M HA 0.266 4.757 4.480 0.017 0.000 0.357 120 M C -1.391 174.838 176.300 -0.118 0.000 1.260 120 M CA -0.509 54.745 55.300 -0.077 0.000 1.124 120 M CB 0.974 33.563 32.600 -0.017 0.000 1.600 120 M HN 0.454 nan 8.290 nan 0.000 0.467 121 V N 7.223 126.982 119.914 -0.259 0.000 2.384 121 V HA 0.517 4.648 4.120 0.017 0.000 0.287 121 V C -0.233 175.808 176.094 -0.088 0.000 1.020 121 V CA -0.544 61.600 62.300 -0.260 0.000 0.850 121 V CB 1.434 32.929 31.823 -0.547 0.000 0.987 121 V HN 0.776 nan 8.190 nan 0.000 0.436 122 I N 4.454 125.054 120.570 0.049 0.000 2.608 122 I HA 0.581 4.762 4.170 0.017 0.000 0.295 122 I C -0.939 175.263 176.117 0.141 0.000 1.049 122 I CA -0.955 60.448 61.300 0.172 0.000 1.063 122 I CB 2.576 40.709 38.000 0.222 0.000 1.248 122 I HN 0.260 nan 8.210 nan 0.000 0.424 123 V N 5.897 125.917 119.914 0.177 0.000 2.398 123 V HA 0.299 4.429 4.120 0.017 0.000 0.282 123 V C -0.227 175.964 176.094 0.161 0.000 1.014 123 V CA -0.706 61.675 62.300 0.135 0.000 0.838 123 V CB 1.396 33.289 31.823 0.116 0.000 1.018 123 V HN 0.757 nan 8.190 nan 0.000 0.432 124 K N 1.916 122.412 120.400 0.161 0.000 2.211 124 K HA 0.677 5.007 4.320 0.017 0.000 0.237 124 K C -0.328 176.381 176.600 0.181 0.000 1.002 124 K CA -0.713 55.736 56.287 0.269 0.000 0.885 124 K CB 1.160 33.802 32.500 0.236 0.000 1.136 124 K HN 0.295 nan 8.250 nan 0.000 0.448 125 D N 0.190 120.721 120.400 0.219 0.000 2.772 125 D HA -0.160 4.490 4.640 0.017 0.000 0.233 125 D C -0.669 175.602 176.300 -0.047 0.000 1.143 125 D CA 0.870 54.907 54.000 0.062 0.000 0.700 125 D CB -1.214 39.649 40.800 0.106 0.000 1.076 125 D HN 0.529 nan 8.370 nan 0.000 0.430 126 I N 1.271 121.771 120.570 -0.117 0.000 2.436 126 I HA -0.004 4.176 4.170 0.017 0.000 0.289 126 I C 1.055 177.054 176.117 -0.197 0.000 1.083 126 I CA -0.060 61.171 61.300 -0.114 0.000 1.372 126 I CB 0.486 38.426 38.000 -0.101 0.000 1.408 126 I HN -0.166 nan 8.210 nan 0.000 0.516 127 D N 7.929 128.214 120.400 -0.193 0.000 2.455 127 D HA 0.253 4.904 4.640 0.017 0.000 0.241 127 D C -0.145 175.767 176.300 -0.647 0.000 1.138 127 D CA 0.357 54.135 54.000 -0.370 0.000 0.877 127 D CB 1.259 41.926 40.800 -0.221 0.000 1.187 127 D HN 0.345 nan 8.370 nan 0.000 0.451 128 M N 1.128 120.187 119.600 -0.901 0.000 2.386 128 M HA 0.587 5.077 4.480 0.017 0.000 0.293 128 M C -2.168 173.481 176.300 -1.085 0.000 1.120 128 M CA -0.650 54.135 55.300 -0.858 0.000 0.909 128 M CB 1.675 34.021 32.600 -0.422 0.000 1.661 128 M HN -0.009 nan 8.290 nan 0.000 0.452 129 F N 1.182 121.002 119.950 -0.216 0.000 2.507 129 F HA 0.860 5.397 4.527 0.017 0.000 0.328 129 F C 0.145 175.685 175.800 -0.433 0.000 1.136 129 F CA -0.595 57.222 58.000 -0.305 0.000 0.930 129 F CB 1.995 40.872 39.000 -0.205 0.000 1.166 129 F HN 0.870 nan 8.300 nan 0.000 0.436 130 S N 2.734 118.091 115.700 -0.571 0.000 2.732 130 S HA 0.815 5.295 4.470 0.017 0.000 0.293 130 S C -1.343 172.875 174.600 -0.637 0.000 1.159 130 S CA -0.718 57.055 58.200 -0.712 0.000 0.847 130 S CB 1.403 63.917 63.200 -1.143 0.000 1.169 130 S HN 0.478 nan 8.310 nan 0.000 0.501 131 M N 2.593 121.998 119.600 -0.325 0.000 2.190 131 M HA 0.317 4.807 4.480 0.017 0.000 0.312 131 M C -0.323 176.102 176.300 0.209 0.000 0.990 131 M CA -0.529 54.746 55.300 -0.042 0.000 0.927 131 M CB 0.538 33.153 32.600 0.025 0.000 1.571 131 M HN 0.915 nan 8.290 nan 0.000 0.427 132 C N 2.863 122.378 119.300 0.358 0.000 2.632 132 C HA 0.212 4.683 4.460 0.017 0.000 0.415 132 C C 1.500 176.579 174.990 0.148 0.000 1.332 132 C CA -0.339 58.848 59.018 0.282 0.000 1.874 132 C CB -0.481 27.385 27.740 0.211 0.000 2.596 132 C HN 1.054 nan 8.230 nan 0.000 0.590 133 E N 1.333 121.555 120.200 0.036 0.000 2.347 133 E HA -0.188 4.172 4.350 0.017 0.000 0.196 133 E C 1.244 177.907 176.600 0.104 0.000 1.008 133 E CA 1.368 57.805 56.400 0.062 0.000 0.852 133 E CB -0.419 29.311 29.700 0.050 0.000 0.783 133 E HN 0.973 nan 8.360 nan 0.000 0.505 134 H N -0.353 118.728 119.070 0.017 0.000 2.372 134 H HA 0.018 4.584 4.556 0.016 0.000 0.301 134 H C 0.993 176.112 175.328 -0.348 0.000 1.065 134 H CA 1.404 57.341 56.048 -0.186 0.000 1.364 134 H CB 0.150 29.757 29.762 -0.258 0.000 1.406 134 H HN 0.355 nan 8.280 nan 0.000 0.521 135 H N -0.970 118.221 119.070 0.202 0.000 2.986 135 H HA 0.260 4.824 4.556 0.014 0.000 0.267 135 H C 0.210 175.615 175.328 0.128 0.000 1.072 135 H CA -0.056 56.077 56.048 0.143 0.000 1.202 135 H CB 0.903 30.742 29.762 0.129 0.000 1.535 135 H HN 0.021 nan 8.280 nan 0.000 0.522 136 L N 0.769 122.130 121.223 0.230 0.000 3.717 136 L HA -0.182 4.168 4.340 0.017 0.000 0.411 136 L C -1.057 175.923 176.870 0.184 0.000 1.233 136 L CA -0.078 54.878 54.840 0.193 0.000 0.917 136 L CB -1.820 40.346 42.059 0.179 0.000 1.902 136 L HN 0.070 nan 8.230 nan 0.000 0.894 137 V N -0.380 119.646 119.914 0.186 0.000 2.715 137 V HA 0.596 4.727 4.120 0.017 0.000 0.310 137 V C -1.714 174.438 176.094 0.096 0.000 1.054 137 V CA -1.286 61.089 62.300 0.126 0.000 0.928 137 V CB 2.120 34.013 31.823 0.118 0.000 1.007 137 V HN -0.026 nan 8.190 nan 0.000 0.437 138 P HA 0.364 nan 4.420 nan 0.000 0.276 138 P C -1.283 176.035 177.300 0.031 0.000 1.244 138 P CA -0.199 62.861 63.100 -0.068 0.000 0.801 138 P CB 0.843 32.406 31.700 -0.229 0.000 1.006 139 F N 0.635 120.473 119.950 -0.188 0.000 2.529 139 F HA 0.660 5.196 4.527 0.015 0.000 0.320 139 F C -0.779 174.919 175.800 -0.170 0.000 1.118 139 F CA -1.499 56.336 58.000 -0.275 0.000 0.915 139 F CB 1.270 39.814 39.000 -0.759 0.000 1.161 139 F HN 0.241 nan 8.300 nan 0.000 0.445 140 V N 0.778 120.700 119.914 0.012 0.000 3.001 140 V HA 1.120 5.250 4.120 0.017 0.000 0.314 140 V C -0.230 175.867 176.094 0.005 0.000 1.099 140 V CA -0.065 62.220 62.300 -0.024 0.000 0.989 140 V CB 1.122 33.036 31.823 0.152 0.000 1.040 140 V HN 1.655 nan 8.190 nan 0.000 0.434 141 G N 2.269 111.009 108.800 -0.100 0.000 2.452 141 G HA2 0.455 4.425 3.960 0.017 0.000 0.224 141 G HA3 0.455 4.425 3.960 0.017 0.000 0.224 141 G C -1.426 173.370 174.900 -0.174 0.000 1.208 141 G CA -0.853 44.206 45.100 -0.068 0.000 0.946 141 G HN 0.872 nan 8.290 nan 0.000 0.481 142 R N -1.158 119.252 120.500 -0.151 0.000 2.795 142 R HA 0.723 5.074 4.340 0.017 0.000 0.275 142 R C -1.315 174.768 176.300 -0.361 0.000 0.981 142 R CA -0.758 55.185 56.100 -0.261 0.000 0.917 142 R CB 2.700 32.862 30.300 -0.229 0.000 1.202 142 R HN 0.376 nan 8.270 nan 0.000 0.469 143 V N 2.201 121.862 119.914 -0.421 0.000 2.628 143 V HA 0.390 4.521 4.120 0.017 0.000 0.306 143 V C -0.631 175.169 176.094 -0.490 0.000 1.045 143 V CA -0.838 61.249 62.300 -0.355 0.000 0.905 143 V CB 1.802 33.526 31.823 -0.166 0.000 0.997 143 V HN 0.672 nan 8.190 nan 0.000 0.436 144 H N 4.719 123.825 119.070 0.060 0.000 2.589 144 H HA 0.596 5.163 4.556 0.018 0.000 0.335 144 H C -0.833 174.639 175.328 0.239 0.000 1.019 144 H CA -0.367 55.741 56.048 0.100 0.000 1.213 144 H CB 1.985 31.753 29.762 0.012 0.000 1.472 144 H HN 0.458 nan 8.280 nan 0.000 0.508 145 I N 1.670 122.439 120.570 0.331 0.000 2.530 145 I HA 0.563 4.743 4.170 0.017 0.000 0.297 145 I C 0.432 176.765 176.117 0.359 0.000 1.011 145 I CA -0.647 60.820 61.300 0.279 0.000 1.107 145 I CB 2.423 40.509 38.000 0.143 0.000 1.285 145 I HN 0.612 nan 8.210 nan 0.000 0.436 146 G N 4.506 113.372 108.800 0.110 0.000 2.746 146 G HA2 0.672 4.643 3.960 0.017 0.000 0.297 146 G HA3 0.672 4.643 3.960 0.017 0.000 0.297 146 G C -1.934 172.817 174.900 -0.249 0.000 1.426 146 G CA -0.404 44.719 45.100 0.039 0.000 0.989 146 G HN 0.591 nan 8.290 nan 0.000 0.520 147 Y N -0.170 120.063 120.300 -0.111 0.000 2.638 147 Y HA 0.814 5.375 4.550 0.017 0.000 0.335 147 Y C -2.149 173.840 175.900 0.148 0.000 1.155 147 Y CA -1.964 56.039 58.100 -0.163 0.000 1.046 147 Y CB 1.660 40.011 38.460 -0.182 0.000 1.303 147 Y HN 0.503 nan 8.280 nan 0.000 0.460 148 L N 4.850 126.242 121.223 0.282 0.000 2.343 148 L HA 0.608 4.959 4.340 0.017 0.000 0.278 148 L C -2.583 174.415 176.870 0.214 0.000 0.996 148 L CA -2.917 52.023 54.840 0.166 0.000 0.831 148 L CB 1.579 43.769 42.059 0.218 0.000 1.232 148 L HN 0.612 nan 8.230 nan 0.000 0.413 149 P HA 0.254 nan 4.420 nan 0.000 0.276 149 P C -0.489 176.859 177.300 0.080 0.000 1.244 149 P CA -0.183 63.036 63.100 0.198 0.000 0.801 149 P CB 1.986 33.811 31.700 0.209 0.000 1.006 150 N N 0.467 119.193 118.700 0.042 0.000 2.648 150 N HA 0.105 4.856 4.740 0.017 0.000 0.234 150 N C 1.243 176.713 175.510 -0.066 0.000 1.034 150 N CA 0.103 53.154 53.050 0.002 0.000 1.205 150 N CB 0.291 38.786 38.487 0.013 0.000 1.573 150 N HN 0.369 nan 8.380 nan 0.000 0.615 151 K N -0.063 120.276 120.400 -0.101 0.000 2.412 151 K HA 0.237 4.568 4.320 0.017 0.000 0.202 151 K C -0.413 175.956 176.600 -0.385 0.000 1.102 151 K CA 0.164 56.273 56.287 -0.297 0.000 1.027 151 K CB 1.211 33.618 32.500 -0.155 0.000 0.931 151 K HN 0.248 nan 8.250 nan 0.000 0.557 152 Q N 1.061 120.773 119.800 -0.147 0.000 2.365 152 Q HA 0.478 4.828 4.340 0.017 0.000 0.269 152 Q C -0.963 175.027 176.000 -0.016 0.000 1.061 152 Q CA -0.815 54.934 55.803 -0.089 0.000 0.816 152 Q CB 3.071 31.797 28.738 -0.020 0.000 1.325 152 Q HN -0.169 nan 8.270 nan 0.000 0.446 153 V N 1.638 121.558 119.914 0.010 0.000 3.046 153 V HA 0.591 4.721 4.120 0.017 0.000 0.316 153 V C -1.078 175.041 176.094 0.041 0.000 1.104 153 V CA -0.917 61.444 62.300 0.102 0.000 1.006 153 V CB 2.062 33.971 31.823 0.144 0.000 1.058 153 V HN 0.568 nan 8.190 nan 0.000 0.440 154 L N 1.159 122.418 121.223 0.059 0.000 2.401 154 L HA 0.850 5.200 4.340 0.017 0.000 0.266 154 L C 0.430 177.343 176.870 0.072 0.000 0.991 154 L CA 0.061 54.904 54.840 0.007 0.000 0.818 154 L CB 1.772 43.762 42.059 -0.114 0.000 1.321 154 L HN 0.791 nan 8.230 nan 0.000 0.413 155 G N 4.027 112.856 108.800 0.050 0.000 2.340 155 G HA2 0.251 4.221 3.960 0.017 0.000 0.245 155 G HA3 0.251 4.221 3.960 0.017 0.000 0.245 155 G C 0.943 175.881 174.900 0.063 0.000 1.294 155 G CA -0.287 44.848 45.100 0.058 0.000 0.896 155 G HN 0.845 nan 8.290 nan 0.000 0.522 156 L N 2.433 123.701 121.223 0.075 0.000 2.051 156 L HA -0.254 4.096 4.340 0.017 0.000 0.214 156 L C 3.170 180.073 176.870 0.054 0.000 1.076 156 L CA 1.996 56.882 54.840 0.076 0.000 0.758 156 L CB -0.496 41.602 42.059 0.065 0.000 0.890 156 L HN 0.717 nan 8.230 nan 0.000 0.433 157 S N -0.881 114.843 115.700 0.040 0.000 2.423 157 S HA -0.148 4.333 4.470 0.017 0.000 0.231 157 S C 1.950 176.563 174.600 0.021 0.000 1.014 157 S CA 0.696 58.914 58.200 0.029 0.000 0.965 157 S CB -0.149 63.066 63.200 0.025 0.000 0.785 157 S HN 0.200 nan 8.310 nan 0.000 0.495 158 K N 1.570 121.982 120.400 0.020 0.000 2.147 158 K HA 0.243 4.573 4.320 0.017 0.000 0.205 158 K C 1.908 178.511 176.600 0.004 0.000 1.049 158 K CA 0.952 57.243 56.287 0.007 0.000 0.936 158 K CB -0.807 31.695 32.500 0.003 0.000 0.722 158 K HN 0.412 nan 8.250 nan 0.000 0.446 159 L N -0.343 120.889 121.223 0.016 0.000 2.017 159 L HA -0.198 4.152 4.340 0.017 0.000 0.208 159 L C 2.300 179.179 176.870 0.015 0.000 1.073 159 L CA 1.457 56.306 54.840 0.016 0.000 0.745 159 L CB -0.598 41.491 42.059 0.051 0.000 0.894 159 L HN 0.173 nan 8.230 nan 0.000 0.432 160 A N -0.018 122.811 122.820 0.016 0.000 1.933 160 A HA -0.203 4.128 4.320 0.017 0.000 0.218 160 A C 2.350 179.929 177.584 -0.008 0.000 1.175 160 A CA 1.427 53.465 52.037 0.003 0.000 0.628 160 A CB -0.481 18.523 19.000 0.007 0.000 0.814 160 A HN 0.341 nan 8.150 nan 0.000 0.444 161 R N -0.610 119.885 120.500 -0.008 0.000 2.148 161 R HA -0.003 4.348 4.340 0.017 0.000 0.227 161 R C 1.886 178.166 176.300 -0.033 0.000 1.103 161 R CA 1.305 57.390 56.100 -0.025 0.000 0.983 161 R CB -0.462 29.823 30.300 -0.025 0.000 0.874 161 R HN 0.580 nan 8.270 nan 0.000 0.451 162 I N 0.350 120.918 120.570 -0.002 0.000 2.226 162 I HA -0.242 3.939 4.170 0.017 0.000 0.245 162 I C 2.210 178.381 176.117 0.090 0.000 1.100 162 I CA 1.106 62.433 61.300 0.045 0.000 1.374 162 I CB -0.214 37.832 38.000 0.077 0.000 1.057 162 I HN -0.049 nan 8.210 nan 0.000 0.413 163 V N 0.458 120.397 119.914 0.042 0.000 2.407 163 V HA -0.231 3.899 4.120 0.017 0.000 0.248 163 V C 2.488 178.571 176.094 -0.019 0.000 1.055 163 V CA 1.661 63.974 62.300 0.022 0.000 1.049 163 V CB -0.595 31.209 31.823 -0.032 0.000 0.662 163 V HN 0.394 nan 8.190 nan 0.000 0.455 164 E N -0.022 120.147 120.200 -0.052 0.000 2.072 164 E HA -0.112 4.248 4.350 0.017 0.000 0.191 164 E C 2.203 178.718 176.600 -0.141 0.000 0.985 164 E CA 1.184 57.531 56.400 -0.088 0.000 0.801 164 E CB -0.193 29.461 29.700 -0.076 0.000 0.750 164 E HN 0.576 nan 8.360 nan 0.000 0.452 165 I N -0.076 120.385 120.570 -0.181 0.000 2.264 165 I HA -0.290 3.891 4.170 0.017 0.000 0.248 165 I C 1.980 177.858 176.117 -0.397 0.000 1.111 165 I CA 1.360 62.465 61.300 -0.325 0.000 1.382 165 I CB -0.269 37.464 38.000 -0.445 0.000 1.060 165 I HN 0.109 nan 8.210 nan 0.000 0.418 166 Y N 0.007 120.242 120.300 -0.108 0.000 2.436 166 Y HA -0.092 4.468 4.550 0.017 0.000 0.288 166 Y C 2.863 178.682 175.900 -0.135 0.000 1.112 166 Y CA 0.809 58.845 58.100 -0.107 0.000 1.220 166 Y CB -0.121 38.300 38.460 -0.064 0.000 1.073 166 Y HN 0.154 nan 8.280 nan 0.000 0.552 167 S N 0.331 116.024 115.700 -0.012 0.000 2.436 167 S HA -0.031 4.449 4.470 0.017 0.000 0.228 167 S C 1.061 175.557 174.600 -0.173 0.000 1.014 167 S CA 0.267 58.401 58.200 -0.108 0.000 0.950 167 S CB -0.210 62.898 63.200 -0.153 0.000 0.784 167 S HN 0.222 nan 8.310 nan 0.000 0.504 168 R N 2.111 122.501 120.500 -0.184 0.000 4.138 168 R HA 0.456 4.807 4.340 0.017 0.000 0.206 168 R C -0.290 175.806 176.300 -0.341 0.000 1.667 168 R CA 0.080 56.054 56.100 -0.210 0.000 1.481 168 R CB -0.207 29.960 30.300 -0.222 0.000 1.388 168 R HN 0.443 nan 8.270 nan 0.000 0.776 169 R N 0.183 120.489 120.500 -0.323 0.000 2.741 169 R HA 0.362 4.712 4.340 0.017 0.000 0.274 169 R C -0.785 175.444 176.300 -0.117 0.000 1.029 169 R CA -1.050 54.733 56.100 -0.528 0.000 0.880 169 R CB 1.141 31.069 30.300 -0.620 0.000 1.264 169 R HN 0.120 nan 8.270 nan 0.000 0.465 170 L N 2.599 123.882 121.223 0.101 0.000 2.360 170 L HA 0.237 4.588 4.340 0.017 0.000 0.276 170 L C 0.195 177.152 176.870 0.145 0.000 1.121 170 L CA 0.171 55.112 54.840 0.169 0.000 0.845 170 L CB 0.373 42.575 42.059 0.238 0.000 1.143 170 L HN 0.367 nan 8.230 nan 0.000 0.452 171 Q N 2.455 122.352 119.800 0.161 0.000 2.892 171 Q HA 0.674 5.025 4.340 0.017 0.000 0.307 171 Q C -1.288 174.782 176.000 0.116 0.000 1.039 171 Q CA -0.769 55.142 55.803 0.179 0.000 0.792 171 Q CB 3.135 32.022 28.738 0.249 0.000 1.504 171 Q HN 0.320 nan 8.270 nan 0.000 0.487 172 V N 1.252 121.202 119.914 0.060 0.000 2.623 172 V HA 0.144 4.275 4.120 0.017 0.000 0.304 172 V C 0.940 177.017 176.094 -0.029 0.000 1.054 172 V CA -0.425 61.819 62.300 -0.093 0.000 0.882 172 V CB 1.764 33.536 31.823 -0.084 0.000 1.002 172 V HN 0.785 nan 8.190 nan 0.000 0.424 173 Q N 2.063 121.765 119.800 -0.163 0.000 2.152 173 Q HA -0.249 4.102 4.340 0.017 0.000 0.206 173 Q C 1.518 177.529 176.000 0.018 0.000 0.985 173 Q CA 2.507 58.289 55.803 -0.034 0.000 0.863 173 Q CB 0.304 29.002 28.738 -0.068 0.000 0.904 173 Q HN 0.886 nan 8.270 nan 0.000 0.422 174 E N -0.199 119.994 120.200 -0.011 0.000 2.072 174 E HA -0.174 4.186 4.350 0.017 0.000 0.191 174 E C 1.877 178.472 176.600 -0.008 0.000 0.985 174 E CA 1.063 57.460 56.400 -0.005 0.000 0.801 174 E CB -0.138 29.557 29.700 -0.008 0.000 0.750 174 E HN 0.230 nan 8.360 nan 0.000 0.452 175 R N 0.497 120.995 120.500 -0.003 0.000 2.066 175 R HA -0.131 4.220 4.340 0.017 0.000 0.232 175 R C 2.260 178.537 176.300 -0.039 0.000 1.131 175 R CA 1.033 57.124 56.100 -0.015 0.000 0.955 175 R CB -0.365 29.940 30.300 0.008 0.000 0.851 175 R HN 0.212 nan 8.270 nan 0.000 0.432 176 L N 1.204 122.433 121.223 0.011 0.000 2.013 176 L HA -0.196 4.154 4.340 0.017 0.000 0.212 176 L C 1.947 178.783 176.870 -0.057 0.000 1.073 176 L CA 2.344 57.187 54.840 0.005 0.000 0.753 176 L CB -0.954 41.173 42.059 0.113 0.000 0.890 176 L HN 0.209 nan 8.230 nan 0.000 0.432 177 T N -0.420 114.122 114.554 -0.021 0.000 2.622 177 T HA -0.277 4.084 4.350 0.017 0.000 0.266 177 T C 1.889 176.540 174.700 -0.081 0.000 1.047 177 T CA 1.912 63.993 62.100 -0.031 0.000 1.159 177 T CB -0.332 68.536 68.868 0.001 0.000 0.863 177 T HN 0.362 nan 8.240 nan 0.000 0.422 178 K N 0.792 121.140 120.400 -0.087 0.000 2.032 178 K HA -0.189 4.142 4.320 0.017 0.000 0.209 178 K C 2.532 179.018 176.600 -0.191 0.000 1.048 178 K CA 1.534 57.755 56.287 -0.110 0.000 0.927 178 K CB -0.149 32.301 32.500 -0.084 0.000 0.712 178 K HN 0.417 nan 8.250 nan 0.000 0.441 179 Q N 0.229 119.849 119.800 -0.299 0.000 2.135 179 Q HA -0.161 4.190 4.340 0.017 0.000 0.204 179 Q C 2.180 177.820 176.000 -0.601 0.000 0.981 179 Q CA 1.659 57.107 55.803 -0.590 0.000 0.856 179 Q CB -0.114 27.996 28.738 -1.047 0.000 0.902 179 Q HN 0.419 nan 8.270 nan 0.000 0.425 180 I N 0.365 120.704 120.570 -0.385 0.000 2.202 180 I HA -0.259 3.921 4.170 0.017 0.000 0.242 180 I C 2.424 178.457 176.117 -0.139 0.000 1.091 180 I CA 0.909 62.099 61.300 -0.183 0.000 1.368 180 I CB -0.421 37.531 38.000 -0.080 0.000 1.058 180 I HN 0.164 nan 8.210 nan 0.000 0.410 181 A N 0.441 123.176 122.820 -0.142 0.000 1.877 181 A HA -0.146 4.184 4.320 0.017 0.000 0.216 181 A C 2.427 179.932 177.584 -0.130 0.000 1.186 181 A CA 1.628 53.586 52.037 -0.133 0.000 0.620 181 A CB -0.970 17.959 19.000 -0.119 0.000 0.822 181 A HN 0.231 nan 8.150 nan 0.000 0.443 182 V N -0.119 119.715 119.914 -0.134 0.000 2.407 182 V HA -0.245 3.886 4.120 0.017 0.000 0.248 182 V C 3.036 179.079 176.094 -0.085 0.000 1.055 182 V CA 1.840 64.076 62.300 -0.106 0.000 1.049 182 V CB -1.156 30.604 31.823 -0.106 0.000 0.662 182 V HN 0.631 nan 8.190 nan 0.000 0.455 183 A N 0.201 122.970 122.820 -0.085 0.000 1.865 183 A HA -0.204 4.126 4.320 0.017 0.000 0.217 183 A C 2.146 179.696 177.584 -0.057 0.000 1.191 183 A CA 2.115 54.141 52.037 -0.019 0.000 0.623 183 A CB -0.566 18.477 19.000 0.072 0.000 0.826 183 A HN 0.513 nan 8.150 nan 0.000 0.444 184 I N -0.704 119.806 120.570 -0.099 0.000 2.286 184 I HA -0.216 3.964 4.170 0.017 0.000 0.248 184 I C 2.590 178.608 176.117 -0.165 0.000 1.115 184 I CA 1.640 62.841 61.300 -0.166 0.000 1.392 184 I CB -0.703 37.169 38.000 -0.213 0.000 1.065 184 I HN 0.254 nan 8.210 nan 0.000 0.418 185 T N 0.437 114.914 114.554 -0.128 0.000 2.674 185 T HA -0.172 4.189 4.350 0.017 0.000 0.265 185 T C 1.730 176.386 174.700 -0.074 0.000 1.039 185 T CA 1.471 63.510 62.100 -0.102 0.000 1.150 185 T CB -0.238 68.580 68.868 -0.084 0.000 0.864 185 T HN 0.420 nan 8.240 nan 0.000 0.427 186 E N 0.915 121.080 120.200 -0.058 0.000 2.265 186 E HA -0.020 4.340 4.350 0.017 0.000 0.196 186 E C 2.264 178.842 176.600 -0.036 0.000 0.996 186 E CA 0.835 57.213 56.400 -0.036 0.000 0.832 186 E CB -0.105 29.582 29.700 -0.022 0.000 0.756 186 E HN 0.462 nan 8.360 nan 0.000 0.491 187 A N 0.138 122.925 122.820 -0.055 0.000 2.030 187 A HA 0.017 4.348 4.320 0.017 0.000 0.215 187 A C 1.765 179.310 177.584 -0.065 0.000 1.164 187 A CA 0.667 52.672 52.037 -0.054 0.000 0.697 187 A CB 0.288 19.249 19.000 -0.065 0.000 0.827 187 A HN 0.083 nan 8.150 nan 0.000 0.457 188 L N -2.483 118.683 121.223 -0.095 0.000 2.749 188 L HA 0.273 4.624 4.340 0.017 0.000 0.242 188 L C 0.306 177.145 176.870 -0.051 0.000 1.103 188 L CA 0.471 55.254 54.840 -0.095 0.000 0.906 188 L CB -0.330 41.611 42.059 -0.198 0.000 1.228 188 L HN 0.376 nan 8.230 nan 0.000 0.517 189 Q N 0.415 120.188 119.800 -0.045 0.000 2.452 189 Q HA -0.162 4.189 4.340 0.017 0.000 0.318 189 Q C -2.221 173.775 176.000 -0.008 0.000 1.386 189 Q CA 0.255 56.046 55.803 -0.020 0.000 0.872 189 Q CB -1.214 27.524 28.738 0.000 0.000 1.151 189 Q HN 0.288 nan 8.270 nan 0.000 0.417 190 P HA 0.133 nan 4.420 nan 0.000 0.276 190 P C 0.220 177.552 177.300 0.053 0.000 1.261 190 P CA 0.424 63.548 63.100 0.040 0.000 0.800 190 P CB 0.998 32.732 31.700 0.057 0.000 1.066 191 A N 0.893 123.766 122.820 0.089 0.000 1.933 191 A HA 0.241 4.572 4.320 0.017 0.000 0.218 191 A C 1.191 178.845 177.584 0.117 0.000 1.175 191 A CA 1.871 53.961 52.037 0.088 0.000 0.628 191 A CB -1.175 17.881 19.000 0.094 0.000 0.814 191 A HN 0.787 nan 8.150 nan 0.000 0.444 192 G N -3.167 105.727 108.800 0.157 0.000 2.559 192 G HA2 0.515 4.486 3.960 0.017 0.000 0.291 192 G HA3 0.515 4.486 3.960 0.017 0.000 0.291 192 G C -1.577 173.217 174.900 -0.176 0.000 1.424 192 G CA 0.254 45.445 45.100 0.151 0.000 0.786 192 G HN 1.182 nan 8.290 nan 0.000 0.485 193 V N -0.935 118.594 119.914 -0.642 0.000 3.077 193 V HA 0.931 5.062 4.120 0.017 0.000 0.299 193 V C -0.465 174.857 176.094 -1.287 0.000 1.276 193 V CA 0.393 62.062 62.300 -1.052 0.000 0.993 193 V CB 2.071 33.633 31.823 -0.436 0.000 1.076 193 V HN 1.948 nan 8.190 nan 0.000 0.434 194 G N 3.407 111.350 108.800 -1.429 0.000 2.617 194 G HA2 0.682 4.652 3.960 0.017 0.000 0.306 194 G HA3 0.682 4.652 3.960 0.017 0.000 0.306 194 G C -1.816 172.887 174.900 -0.327 0.000 1.360 194 G CA -0.582 43.992 45.100 -0.876 0.000 0.983 194 G HN 1.079 nan 8.290 nan 0.000 0.496 195 V N 1.966 121.880 119.914 -0.001 0.000 2.569 195 V HA 0.524 4.655 4.120 0.017 0.000 0.301 195 V C -0.563 175.650 176.094 0.199 0.000 1.044 195 V CA -0.656 61.719 62.300 0.124 0.000 0.874 195 V CB 1.726 33.555 31.823 0.009 0.000 1.002 195 V HN 0.625 nan 8.190 nan 0.000 0.424 196 V N 6.298 126.373 119.914 0.267 0.000 2.540 196 V HA 0.593 4.723 4.120 0.017 0.000 0.302 196 V C -0.438 175.738 176.094 0.136 0.000 1.035 196 V CA -0.449 61.982 62.300 0.218 0.000 0.873 196 V CB 2.123 34.102 31.823 0.260 0.000 0.992 196 V HN 0.708 nan 8.190 nan 0.000 0.428 197 I N 3.699 124.325 120.570 0.094 0.000 2.466 197 I HA 0.506 4.686 4.170 0.017 0.000 0.289 197 I C -0.407 175.755 176.117 0.074 0.000 1.026 197 I CA -0.410 60.917 61.300 0.045 0.000 1.078 197 I CB 2.180 40.213 38.000 0.055 0.000 1.249 197 I HN 0.644 nan 8.210 nan 0.000 0.429 198 E N 5.475 125.708 120.200 0.055 0.000 2.191 198 E HA 0.787 5.148 4.350 0.017 0.000 0.263 198 E C -1.424 175.224 176.600 0.079 0.000 0.881 198 E CA -0.496 55.953 56.400 0.082 0.000 0.757 198 E CB 1.786 31.548 29.700 0.103 0.000 1.147 198 E HN 0.749 nan 8.360 nan 0.000 0.414 199 A N 2.965 125.864 122.820 0.131 0.000 2.594 199 A HA 0.647 4.977 4.320 0.017 0.000 0.291 199 A C -0.956 176.760 177.584 0.220 0.000 1.105 199 A CA -0.737 51.402 52.037 0.170 0.000 0.694 199 A CB 2.131 21.288 19.000 0.262 0.000 1.291 199 A HN 0.474 nan 8.150 nan 0.000 0.410 200 T N 1.740 116.412 114.554 0.197 0.000 2.771 200 T HA 0.452 4.813 4.350 0.017 0.000 0.281 200 T C -0.694 174.153 174.700 0.245 0.000 0.982 200 T CA -0.063 62.155 62.100 0.197 0.000 0.978 200 T CB 0.213 69.153 68.868 0.119 0.000 0.930 200 T HN 0.513 nan 8.240 nan 0.000 0.447 201 H N 4.577 123.691 119.070 0.074 0.000 2.640 201 H HA 0.158 4.723 4.556 0.016 0.000 0.297 201 H C 0.932 176.290 175.328 0.050 0.000 1.073 201 H CA -0.841 55.255 56.048 0.080 0.000 1.305 201 H CB 1.121 30.869 29.762 -0.024 0.000 1.404 201 H HN 0.430 nan 8.280 nan 0.000 0.459 202 M N 2.007 121.691 119.600 0.139 0.000 2.267 202 M HA -0.144 4.346 4.480 0.017 0.000 0.263 202 M C 2.335 178.657 176.300 0.038 0.000 1.063 202 M CA 0.891 56.236 55.300 0.074 0.000 1.090 202 M CB -1.023 31.609 32.600 0.053 0.000 1.392 202 M HN 0.634 nan 8.290 nan 0.000 0.422 203 C N -2.039 117.278 119.300 0.028 0.000 2.539 203 C HA 0.142 4.613 4.460 0.017 0.000 0.271 203 C C 2.189 177.115 174.990 -0.106 0.000 1.412 203 C CA -0.122 58.830 59.018 -0.110 0.000 1.729 203 C CB -1.379 26.183 27.740 -0.297 0.000 1.739 203 C HN 0.507 nan 8.230 nan 0.000 0.570 204 M N -0.258 119.333 119.600 -0.015 0.000 2.331 204 M HA 0.144 4.635 4.480 0.017 0.000 0.266 204 M C 1.639 177.937 176.300 -0.004 0.000 1.055 204 M CA 0.422 55.711 55.300 -0.020 0.000 1.048 204 M CB 0.704 33.295 32.600 -0.014 0.000 1.460 204 M HN 0.296 nan 8.290 nan 0.000 0.519 205 V N -0.197 119.724 119.914 0.013 0.000 2.690 205 V HA 0.027 4.157 4.120 0.017 0.000 0.240 205 V C 1.907 178.006 176.094 0.007 0.000 1.078 205 V CA 1.021 63.330 62.300 0.015 0.000 1.102 205 V CB -0.011 31.831 31.823 0.032 0.000 0.800 205 V HN 0.401 nan 8.190 nan 0.000 0.479 206 M N 0.223 119.826 119.600 0.005 0.000 2.506 206 M HA 0.119 4.609 4.480 0.017 0.000 0.260 206 M C 0.890 177.186 176.300 -0.006 0.000 1.104 206 M CA 1.007 56.309 55.300 0.003 0.000 1.112 206 M CB 0.091 32.695 32.600 0.008 0.000 1.401 206 M HN 0.443 nan 8.290 nan 0.000 0.473 207 R N -2.152 118.335 120.500 -0.022 0.000 3.014 207 R HA 0.731 5.081 4.340 0.017 0.000 0.262 207 R C 0.505 176.784 176.300 -0.036 0.000 1.066 207 R CA -0.594 55.489 56.100 -0.027 0.000 0.939 207 R CB -0.185 30.092 30.300 -0.038 0.000 1.372 207 R HN 0.013 nan 8.270 nan 0.000 0.431 208 G N 0.073 108.854 108.800 -0.031 0.000 2.660 208 G HA2 -0.403 3.567 3.960 0.017 0.000 0.321 208 G HA3 -0.403 3.567 3.960 0.017 0.000 0.321 208 G C 1.049 175.941 174.900 -0.014 0.000 1.246 208 G CA 1.767 46.853 45.100 -0.023 0.000 1.000 208 G HN 1.365 nan 8.290 nan 0.000 0.550 209 V N -1.511 118.393 119.914 -0.016 0.000 2.867 209 V HA 0.078 4.208 4.120 0.017 0.000 0.260 209 V C 1.311 177.399 176.094 -0.010 0.000 1.099 209 V CA 2.547 64.840 62.300 -0.012 0.000 1.122 209 V CB -1.105 30.709 31.823 -0.015 0.000 0.708 209 V HN 1.064 nan 8.190 nan 0.000 0.490 210 Q N 0.224 120.016 119.800 -0.012 0.000 2.437 210 Q HA -0.188 4.163 4.340 0.017 0.000 0.354 210 Q C -0.538 175.461 176.000 -0.003 0.000 1.402 210 Q CA 0.675 56.474 55.803 -0.006 0.000 1.020 210 Q CB -0.964 27.772 28.738 -0.003 0.000 1.220 210 Q HN 0.677 nan 8.270 nan 0.000 0.368 211 K N 1.474 121.872 120.400 -0.003 0.000 2.354 211 K HA 0.358 4.689 4.320 0.017 0.000 0.257 211 K C 0.204 176.808 176.600 0.006 0.000 1.062 211 K CA -0.294 55.993 56.287 -0.001 0.000 0.971 211 K CB 0.604 33.101 32.500 -0.006 0.000 1.305 211 K HN 0.236 nan 8.250 nan 0.000 0.449 212 M N 1.483 121.089 119.600 0.009 0.000 2.157 212 M HA 0.042 4.532 4.480 0.017 0.000 0.304 212 M C 1.114 177.422 176.300 0.015 0.000 1.171 212 M CA 0.491 55.800 55.300 0.014 0.000 1.157 212 M CB 0.155 32.762 32.600 0.013 0.000 1.403 212 M HN 0.583 nan 8.290 nan 0.000 0.473 213 N N -2.126 116.586 118.700 0.020 0.000 2.885 213 N HA -0.185 4.565 4.740 0.017 0.000 0.215 213 N C 0.160 175.682 175.510 0.020 0.000 0.893 213 N CA 1.300 54.361 53.050 0.019 0.000 1.147 213 N CB -1.310 37.184 38.487 0.013 0.000 0.967 213 N HN 0.724 nan 8.380 nan 0.000 0.601 214 S N 1.655 117.365 115.700 0.017 0.000 2.537 214 S HA 0.273 4.753 4.470 0.017 0.000 0.286 214 S C 0.051 174.666 174.600 0.026 0.000 1.299 214 S CA 0.305 58.512 58.200 0.012 0.000 1.067 214 S CB 0.458 63.658 63.200 0.001 0.000 0.864 214 S HN 0.151 nan 8.310 nan 0.000 0.494 215 K N 2.789 123.202 120.400 0.021 0.000 2.426 215 K HA 0.402 4.733 4.320 0.017 0.000 0.251 215 K C -1.069 175.542 176.600 0.017 0.000 0.941 215 K CA -0.809 55.503 56.287 0.042 0.000 0.808 215 K CB 2.115 34.645 32.500 0.050 0.000 1.265 215 K HN 0.465 nan 8.250 nan 0.000 0.432 216 T N 1.582 116.156 114.554 0.034 0.000 2.771 216 T HA 0.362 4.723 4.350 0.017 0.000 0.281 216 T C -0.611 174.115 174.700 0.042 0.000 0.982 216 T CA -0.595 61.496 62.100 -0.014 0.000 0.978 216 T CB 1.054 69.841 68.868 -0.134 0.000 0.930 216 T HN 0.159 nan 8.240 nan 0.000 0.447 217 V N 4.154 124.084 119.914 0.026 0.000 2.495 217 V HA 0.677 4.807 4.120 0.017 0.000 0.298 217 V C 0.278 176.396 176.094 0.039 0.000 1.031 217 V CA -0.944 61.385 62.300 0.047 0.000 0.871 217 V CB 1.794 33.645 31.823 0.046 0.000 0.988 217 V HN 1.067 nan 8.190 nan 0.000 0.432 218 T N 0.568 115.154 114.554 0.054 0.000 2.841 218 T HA 0.721 5.081 4.350 0.017 0.000 0.283 218 T C -0.471 174.270 174.700 0.068 0.000 1.000 218 T CA -0.737 61.391 62.100 0.046 0.000 0.977 218 T CB 1.757 70.647 68.868 0.037 0.000 0.979 218 T HN 0.608 nan 8.240 nan 0.000 0.446 219 S N 1.442 117.181 115.700 0.066 0.000 2.614 219 S HA 0.629 5.109 4.470 0.017 0.000 0.288 219 S C -0.915 173.730 174.600 0.075 0.000 1.137 219 S CA -0.520 57.738 58.200 0.096 0.000 0.992 219 S CB 1.281 64.550 63.200 0.115 0.000 1.026 219 S HN 0.832 nan 8.310 nan 0.000 0.486 220 T N 6.315 120.911 114.554 0.070 0.000 2.786 220 T HA 0.498 4.859 4.350 0.017 0.000 0.283 220 T C -0.754 173.955 174.700 0.016 0.000 0.992 220 T CA -0.579 61.537 62.100 0.027 0.000 0.954 220 T CB 0.833 69.692 68.868 -0.015 0.000 0.934 220 T HN 0.532 nan 8.240 nan 0.000 0.440 221 M N 4.879 124.498 119.600 0.032 0.000 2.125 221 M HA 0.512 5.002 4.480 0.017 0.000 0.321 221 M C -0.964 175.350 176.300 0.022 0.000 0.983 221 M CA -0.480 54.850 55.300 0.050 0.000 0.934 221 M CB 1.166 33.848 32.600 0.136 0.000 1.542 221 M HN 0.419 nan 8.290 nan 0.000 0.424 222 L N 1.146 122.352 121.223 -0.028 0.000 2.341 222 L HA 0.915 5.265 4.340 0.017 0.000 0.267 222 L C 1.059 177.953 176.870 0.039 0.000 1.009 222 L CA -0.621 54.209 54.840 -0.018 0.000 0.819 222 L CB 1.915 43.929 42.059 -0.075 0.000 1.323 222 L HN 0.917 nan 8.230 nan 0.000 0.425 223 G N 1.019 109.846 108.800 0.045 0.000 2.583 223 G HA2 -0.320 3.650 3.960 0.017 0.000 0.292 223 G HA3 -0.320 3.650 3.960 0.017 0.000 0.292 223 G C 0.837 175.803 174.900 0.110 0.000 1.203 223 G CA 0.680 45.823 45.100 0.071 0.000 0.987 223 G HN 0.971 nan 8.290 nan 0.000 0.554 224 V N -2.316 117.683 119.914 0.142 0.000 2.913 224 V HA 0.176 4.306 4.120 0.017 0.000 0.260 224 V C 2.444 178.597 176.094 0.099 0.000 1.098 224 V CA 2.672 65.031 62.300 0.099 0.000 1.121 224 V CB -0.778 31.084 31.823 0.064 0.000 0.714 224 V HN 0.581 nan 8.190 nan 0.000 0.487 225 F N 0.934 120.859 119.950 -0.042 0.000 2.293 225 F HA 0.111 4.649 4.527 0.017 0.000 0.300 225 F C 2.682 178.472 175.800 -0.017 0.000 1.086 225 F CA 1.930 59.898 58.000 -0.053 0.000 1.375 225 F CB -0.297 38.628 39.000 -0.126 0.000 1.045 225 F HN 0.102 nan 8.300 nan 0.000 0.516 226 R N 0.040 120.639 120.500 0.166 0.000 2.090 226 R HA -0.044 4.307 4.340 0.017 0.000 0.219 226 R C 2.085 178.418 176.300 0.056 0.000 1.100 226 R CA 0.849 57.006 56.100 0.096 0.000 0.991 226 R CB 0.033 30.376 30.300 0.072 0.000 0.893 226 R HN 0.041 nan 8.270 nan 0.000 0.443 227 E N 0.858 121.086 120.200 0.046 0.000 2.028 227 E HA -0.112 4.248 4.350 0.017 0.000 0.190 227 E C 0.016 176.621 176.600 0.008 0.000 0.984 227 E CA 0.733 57.148 56.400 0.024 0.000 0.800 227 E CB -0.287 29.427 29.700 0.023 0.000 0.758 227 E HN 0.257 nan 8.360 nan 0.000 0.448 228 D N 1.385 121.781 120.400 -0.007 0.000 2.316 228 D HA 0.037 4.688 4.640 0.017 0.000 0.245 228 D C -1.519 174.757 176.300 -0.040 0.000 1.171 228 D CA -2.074 51.908 54.000 -0.030 0.000 0.856 228 D CB 1.597 42.364 40.800 -0.053 0.000 1.090 228 D HN -0.137 nan 8.370 nan 0.000 0.476 229 P HA -0.146 nan 4.420 nan 0.000 0.218 229 P C 0.886 178.163 177.300 -0.039 0.000 1.149 229 P CA 0.978 64.064 63.100 -0.022 0.000 0.817 229 P CB 0.596 32.288 31.700 -0.013 0.000 0.785 230 K N -0.536 119.834 120.400 -0.050 0.000 2.057 230 K HA -0.045 4.286 4.320 0.017 0.000 0.206 230 K C 2.279 178.820 176.600 -0.097 0.000 1.050 230 K CA 1.634 57.884 56.287 -0.060 0.000 0.935 230 K CB -0.787 31.680 32.500 -0.055 0.000 0.715 230 K HN 0.128 nan 8.250 nan 0.000 0.439 231 T N 1.025 115.492 114.554 -0.145 0.000 2.674 231 T HA -0.150 4.211 4.350 0.017 0.000 0.265 231 T C 1.890 176.411 174.700 -0.297 0.000 1.039 231 T CA 1.134 63.064 62.100 -0.282 0.000 1.150 231 T CB -0.144 68.496 68.868 -0.380 0.000 0.864 231 T HN 0.241 nan 8.240 nan 0.000 0.427 232 R N 0.811 121.204 120.500 -0.178 0.000 2.096 232 R HA -0.095 4.256 4.340 0.017 0.000 0.235 232 R C 2.482 178.809 176.300 0.046 0.000 1.127 232 R CA 1.417 57.504 56.100 -0.023 0.000 0.968 232 R CB -0.156 30.174 30.300 0.050 0.000 0.861 232 R HN 0.446 nan 8.270 nan 0.000 0.440 233 E N 0.348 120.545 120.200 -0.004 0.000 2.106 233 E HA -0.238 4.122 4.350 0.017 0.000 0.192 233 E C 1.724 178.320 176.600 -0.008 0.000 0.984 233 E CA 1.231 57.630 56.400 -0.002 0.000 0.806 233 E CB 0.067 29.757 29.700 -0.017 0.000 0.750 233 E HN 0.438 nan 8.360 nan 0.000 0.458 234 E N -0.299 119.887 120.200 -0.023 0.000 2.047 234 E HA -0.199 4.162 4.350 0.017 0.000 0.191 234 E C 2.013 178.638 176.600 0.041 0.000 0.987 234 E CA 1.004 57.393 56.400 -0.018 0.000 0.799 234 E CB -0.306 29.361 29.700 -0.055 0.000 0.752 234 E HN 0.225 nan 8.360 nan 0.000 0.449 235 F N 1.181 121.074 119.950 -0.095 0.000 2.095 235 F HA -0.194 4.344 4.527 0.017 0.000 0.298 235 F C 1.886 177.695 175.800 0.015 0.000 1.104 235 F CA 1.033 59.037 58.000 0.007 0.000 1.232 235 F CB -0.430 38.646 39.000 0.127 0.000 0.987 235 F HN 0.091 nan 8.300 nan 0.000 0.475 236 L N 0.357 121.527 121.223 -0.089 0.000 2.187 236 L HA -0.184 4.167 4.340 0.017 0.000 0.213 236 L C 2.388 179.137 176.870 -0.201 0.000 1.100 236 L CA 2.072 56.782 54.840 -0.217 0.000 0.765 236 L CB -1.721 40.307 42.059 -0.051 0.000 0.904 236 L HN 0.242 nan 8.230 nan 0.000 0.437 237 T N -1.366 113.114 114.554 -0.124 0.000 2.852 237 T HA -0.038 4.322 4.350 0.017 0.000 0.256 237 T C 1.762 176.388 174.700 -0.123 0.000 1.038 237 T CA 0.362 62.400 62.100 -0.105 0.000 1.141 237 T CB -0.089 68.742 68.868 -0.062 0.000 0.869 237 T HN 0.028 nan 8.240 nan 0.000 0.439 238 L N 1.778 122.936 121.223 -0.108 0.000 2.353 238 L HA 0.099 4.449 4.340 0.017 0.000 0.220 238 L C 2.075 178.855 176.870 -0.150 0.000 1.133 238 L CA 1.164 55.950 54.840 -0.090 0.000 0.798 238 L CB -0.852 41.193 42.059 -0.023 0.000 0.922 238 L HN 0.469 nan 8.230 nan 0.000 0.445 239 I N -4.408 115.990 120.570 -0.287 0.000 3.728 239 I HA 0.086 4.266 4.170 0.017 0.000 0.307 239 I C 1.431 177.312 176.117 -0.392 0.000 1.276 239 I CA -0.142 60.918 61.300 -0.399 0.000 1.285 239 I CB -0.126 37.457 38.000 -0.695 0.000 1.038 239 I HN -0.073 nan 8.210 nan 0.000 0.445 240 R N 2.178 122.517 120.500 -0.267 0.000 2.726 240 R HA 0.219 4.569 4.340 0.017 0.000 0.272 240 R C 0.977 177.198 176.300 -0.131 0.000 1.097 240 R CA 0.707 56.690 56.100 -0.195 0.000 1.198 240 R CB 0.599 30.816 30.300 -0.138 0.000 1.114 240 R HN 0.595 nan 8.270 nan 0.000 0.550 241 S N 0.000 115.645 115.700 -0.092 0.000 2.498 241 S HA 0.000 4.480 4.470 0.017 0.000 0.327 241 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 241 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517