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 1is8_1_G DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GXXKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.304 176.300 0.007 0.000 0.893 48 R CA 0.000 56.102 56.100 0.004 0.000 0.921 48 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 49 P HA 0.197 nan 4.420 nan 0.000 0.271 49 P C -0.645 176.665 177.300 0.017 0.000 1.218 49 P CA -0.516 62.597 63.100 0.021 0.000 0.780 49 P CB 0.817 32.523 31.700 0.011 0.000 0.901 50 R N 1.165 121.684 120.500 0.032 0.000 2.698 50 R HA 0.231 4.570 4.340 -0.001 0.000 0.266 50 R C 0.336 176.647 176.300 0.018 0.000 1.026 50 R CA 0.233 56.346 56.100 0.023 0.000 1.102 50 R CB 0.291 30.619 30.300 0.046 0.000 0.978 50 R HN 0.765 nan 8.270 nan 0.000 0.436 51 S N 1.342 117.049 115.700 0.012 0.000 2.677 51 S HA 0.242 4.712 4.470 -0.001 0.000 0.304 51 S C 0.413 175.022 174.600 0.015 0.000 1.108 51 S CA -1.045 57.161 58.200 0.011 0.000 0.944 51 S CB 1.799 65.003 63.200 0.007 0.000 1.127 51 S HN 0.621 nan 8.310 nan 0.000 0.511 52 E N 0.811 121.019 120.200 0.014 0.000 2.204 52 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 52 E C 1.637 178.249 176.600 0.019 0.000 0.990 52 E CA 1.048 57.459 56.400 0.019 0.000 0.821 52 E CB -0.165 29.545 29.700 0.017 0.000 0.750 52 E HN 0.875 nan 8.360 nan 0.000 0.477 53 E N 0.769 120.978 120.200 0.015 0.000 2.047 53 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 53 E C 1.181 177.790 176.600 0.015 0.000 0.987 53 E CA 1.102 57.511 56.400 0.014 0.000 0.799 53 E CB 0.162 29.868 29.700 0.010 0.000 0.752 53 E HN 0.075 nan 8.360 nan 0.000 0.449 54 D N 0.841 121.248 120.400 0.012 0.000 2.116 54 D HA -0.192 4.448 4.640 -0.001 0.000 0.193 54 D C 1.697 178.007 176.300 0.017 0.000 0.998 54 D CA 1.049 55.055 54.000 0.009 0.000 0.836 54 D CB -0.563 40.239 40.800 0.003 0.000 0.951 54 D HN 0.207 nan 8.370 nan 0.000 0.449 55 N N 0.960 119.675 118.700 0.024 0.000 2.069 55 N HA -0.151 4.589 4.740 -0.001 0.000 0.191 55 N C 1.680 177.215 175.510 0.042 0.000 1.031 55 N CA 0.951 54.022 53.050 0.035 0.000 0.852 55 N CB -0.337 38.174 38.487 0.040 0.000 1.018 55 N HN 0.467 nan 8.380 nan 0.000 0.423 56 E N 0.658 120.882 120.200 0.040 0.000 2.077 56 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 56 E C 2.068 178.696 176.600 0.046 0.000 0.989 56 E CA 0.604 57.033 56.400 0.047 0.000 0.800 56 E CB -0.147 29.575 29.700 0.037 0.000 0.746 56 E HN 0.323 nan 8.360 nan 0.000 0.452 57 L N 1.028 122.270 121.223 0.032 0.000 2.156 57 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 57 L C 1.903 178.787 176.870 0.023 0.000 1.095 57 L CA 0.679 55.535 54.840 0.026 0.000 0.770 57 L CB -0.296 41.772 42.059 0.015 0.000 0.914 57 L HN 0.141 nan 8.230 nan 0.000 0.439 58 N N -0.256 118.457 118.700 0.021 0.000 2.392 58 N HA -0.026 4.713 4.740 -0.001 0.000 0.177 58 N C 1.799 177.318 175.510 0.015 0.000 1.066 58 N CA 0.280 53.336 53.050 0.010 0.000 0.895 58 N CB 0.354 38.842 38.487 0.001 0.000 0.988 58 N HN 0.146 nan 8.380 nan 0.000 0.457 59 L N 2.503 123.751 121.223 0.042 0.000 2.013 59 L HA -0.082 4.258 4.340 -0.001 0.000 0.212 59 L C -0.938 175.940 176.870 0.013 0.000 1.073 59 L CA 2.169 57.043 54.840 0.055 0.000 0.753 59 L CB -1.248 40.886 42.059 0.125 0.000 0.890 59 L HN 0.016 nan 8.230 nan 0.000 0.432 60 P HA -0.100 nan 4.420 nan 0.000 0.217 60 P C 1.179 178.439 177.300 -0.066 0.000 1.150 60 P CA 1.369 64.483 63.100 0.022 0.000 0.832 60 P CB -0.148 31.605 31.700 0.089 0.000 0.787 61 N N -0.506 118.167 118.700 -0.045 0.000 2.084 61 N HA -0.111 4.628 4.740 -0.001 0.000 0.190 61 N C 1.803 177.246 175.510 -0.112 0.000 1.030 61 N CA 1.195 54.204 53.050 -0.068 0.000 0.849 61 N CB -0.818 37.638 38.487 -0.050 0.000 1.012 61 N HN 0.170 nan 8.380 nan 0.000 0.423 62 L N 1.185 122.351 121.223 -0.095 0.000 1.989 62 L HA -0.170 4.169 4.340 -0.001 0.000 0.211 62 L C 2.638 179.444 176.870 -0.106 0.000 1.071 62 L CA 1.313 56.095 54.840 -0.096 0.000 0.749 62 L CB -0.636 41.433 42.059 0.017 0.000 0.890 62 L HN 0.124 nan 8.230 nan 0.000 0.431 63 A N -0.026 122.662 122.820 -0.220 0.000 1.917 63 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 63 A C 2.511 179.875 177.584 -0.367 0.000 1.182 63 A CA 2.062 53.807 52.037 -0.486 0.000 0.633 63 A CB -0.799 17.477 19.000 -1.207 0.000 0.819 63 A HN 0.452 nan 8.150 nan 0.000 0.448 64 A N -0.276 122.382 122.820 -0.270 0.000 1.877 64 A HA 0.166 4.486 4.320 -0.001 0.000 0.216 64 A C 2.540 180.035 177.584 -0.149 0.000 1.186 64 A CA 2.169 54.100 52.037 -0.177 0.000 0.620 64 A CB -1.101 17.829 19.000 -0.117 0.000 0.822 64 A HN 1.125 nan 8.150 nan 0.000 0.443 65 A N -1.381 121.326 122.820 -0.189 0.000 1.908 65 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 65 A C 2.119 179.555 177.584 -0.247 0.000 1.181 65 A CA 1.619 53.512 52.037 -0.241 0.000 0.627 65 A CB -0.882 17.910 19.000 -0.348 0.000 0.818 65 A HN 0.639 nan 8.150 nan 0.000 0.445 66 Y N -0.555 119.675 120.300 -0.117 0.000 2.242 66 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 66 Y C 3.166 179.010 175.900 -0.093 0.000 1.137 66 Y CA 1.266 59.307 58.100 -0.098 0.000 1.181 66 Y CB -0.093 38.294 38.460 -0.121 0.000 0.989 66 Y HN 0.388 nan 8.280 nan 0.000 0.527 67 S N -0.971 114.733 115.700 0.008 0.000 2.402 67 S HA -0.215 4.255 4.470 -0.001 0.000 0.229 67 S C 2.339 176.937 174.600 -0.004 0.000 1.021 67 S CA 1.379 59.570 58.200 -0.014 0.000 0.974 67 S CB -0.523 62.639 63.200 -0.064 0.000 0.800 67 S HN 0.446 nan 8.310 nan 0.000 0.484 68 S N 0.640 116.324 115.700 -0.027 0.000 2.368 68 S HA 0.022 4.492 4.470 -0.001 0.000 0.224 68 S C 1.798 176.395 174.600 -0.006 0.000 1.029 68 S CA 1.171 59.357 58.200 -0.024 0.000 0.988 68 S CB -0.524 62.647 63.200 -0.047 0.000 0.838 68 S HN 0.607 nan 8.310 nan 0.000 0.462 69 I N 1.102 121.672 120.570 0.000 0.000 2.208 69 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 69 I C 2.202 178.347 176.117 0.047 0.000 1.097 69 I CA 0.794 62.111 61.300 0.029 0.000 1.363 69 I CB -0.370 37.670 38.000 0.066 0.000 1.051 69 I HN 0.301 nan 8.210 nan 0.000 0.413 70 L N 0.590 121.847 121.223 0.057 0.000 2.013 70 L HA -0.236 4.103 4.340 -0.001 0.000 0.212 70 L C 2.617 179.506 176.870 0.033 0.000 1.073 70 L CA 1.881 56.750 54.840 0.048 0.000 0.753 70 L CB -0.858 41.228 42.059 0.046 0.000 0.890 70 L HN 0.150 nan 8.230 nan 0.000 0.432 71 R N -1.449 119.066 120.500 0.025 0.000 2.066 71 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 71 R C 2.207 178.517 176.300 0.017 0.000 1.131 71 R CA 1.504 57.615 56.100 0.019 0.000 0.955 71 R CB -0.529 29.778 30.300 0.013 0.000 0.851 71 R HN 0.286 nan 8.270 nan 0.000 0.432 72 S N 1.150 116.860 115.700 0.015 0.000 2.442 72 S HA -0.049 4.420 4.470 -0.001 0.000 0.236 72 S C 1.783 176.395 174.600 0.020 0.000 1.007 72 S CA 0.864 59.073 58.200 0.014 0.000 0.965 72 S CB -0.088 63.118 63.200 0.011 0.000 0.773 72 S HN 0.243 nan 8.310 nan 0.000 0.504 73 L N 0.038 121.276 121.223 0.026 0.000 2.446 73 L HA 0.202 4.541 4.340 -0.001 0.000 0.219 73 L C 1.791 178.675 176.870 0.024 0.000 1.116 73 L CA 0.593 55.450 54.840 0.028 0.000 0.844 73 L CB -0.297 41.783 42.059 0.036 0.000 0.970 73 L HN 0.513 nan 8.230 nan 0.000 0.457 74 G N -0.583 108.230 108.800 0.021 0.000 2.168 74 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.197 74 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.197 74 G C 0.108 175.019 174.900 0.020 0.000 0.997 74 G CA -0.469 44.642 45.100 0.019 0.000 0.658 74 G HN 0.191 nan 8.290 nan 0.000 0.513 75 E N 0.270 120.483 120.200 0.022 0.000 2.280 75 E HA 0.435 4.785 4.350 -0.001 0.000 0.261 75 E C -0.930 175.684 176.600 0.023 0.000 1.088 75 E CA -0.543 55.871 56.400 0.023 0.000 0.915 75 E CB 1.254 30.969 29.700 0.026 0.000 1.141 75 E HN 0.137 nan 8.360 nan 0.000 0.433 76 D N 1.366 121.780 120.400 0.023 0.000 2.443 76 D HA 0.222 4.862 4.640 -0.001 0.000 0.221 76 D C -2.045 174.273 176.300 0.030 0.000 1.097 76 D CA -2.299 51.715 54.000 0.024 0.000 0.865 76 D CB 1.187 42.000 40.800 0.022 0.000 1.034 76 D HN -0.079 nan 8.370 nan 0.000 0.511 77 P HA -0.088 nan 4.420 nan 0.000 0.229 77 P C 0.726 178.057 177.300 0.052 0.000 1.150 77 P CA 0.747 63.873 63.100 0.044 0.000 0.765 77 P CB 0.413 32.138 31.700 0.042 0.000 0.783 78 Q N -1.397 118.428 119.800 0.042 0.000 2.402 78 Q HA 0.104 4.444 4.340 -0.001 0.000 0.206 78 Q C 0.557 176.578 176.000 0.034 0.000 0.919 78 Q CA 0.252 56.080 55.803 0.040 0.000 0.923 78 Q CB -0.176 28.581 28.738 0.033 0.000 1.048 78 Q HN 0.237 nan 8.270 nan 0.000 0.515 79 R N 0.786 121.304 120.500 0.030 0.000 2.638 79 R HA -0.081 4.259 4.340 -0.001 0.000 0.268 79 R C 0.984 177.300 176.300 0.026 0.000 1.006 79 R CA 0.291 56.405 56.100 0.024 0.000 1.088 79 R CB 0.235 30.549 30.300 0.022 0.000 0.950 79 R HN 0.374 nan 8.270 nan 0.000 0.419 80 Q N 1.256 121.068 119.800 0.019 0.000 2.135 80 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 80 Q C 2.013 178.025 176.000 0.019 0.000 0.981 80 Q CA 1.788 57.601 55.803 0.017 0.000 0.856 80 Q CB -0.113 28.631 28.738 0.010 0.000 0.902 80 Q HN 0.908 nan 8.270 nan 0.000 0.425 81 G N -0.242 108.569 108.800 0.017 0.000 2.534 81 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.217 81 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.217 81 G C 1.101 176.015 174.900 0.023 0.000 1.128 81 G CA 0.280 45.390 45.100 0.016 0.000 0.784 81 G HN 0.131 nan 8.290 nan 0.000 0.542 82 L N -0.157 121.085 121.223 0.032 0.000 2.701 82 L HA 0.448 4.788 4.340 -0.001 0.000 0.238 82 L C 2.409 179.320 176.870 0.069 0.000 1.106 82 L CA 0.197 55.062 54.840 0.041 0.000 0.898 82 L CB -0.139 41.943 42.059 0.037 0.000 1.188 82 L HN 0.089 nan 8.230 nan 0.000 0.508 83 L N -0.255 121.010 121.223 0.071 0.000 1.991 83 L HA -0.318 4.022 4.340 -0.001 0.000 0.221 83 L C 1.760 178.737 176.870 0.178 0.000 1.079 83 L CA 1.681 56.584 54.840 0.105 0.000 0.778 83 L CB -0.365 41.734 42.059 0.067 0.000 0.893 83 L HN 0.179 nan 8.230 nan 0.000 0.437 84 K N -1.064 119.422 120.400 0.143 0.000 2.444 84 K HA 0.020 4.340 4.320 -0.001 0.000 0.193 84 K C 1.735 178.466 176.600 0.219 0.000 1.024 84 K CA 0.311 56.726 56.287 0.212 0.000 1.077 84 K CB -0.000 32.556 32.500 0.093 0.000 0.833 84 K HN 0.173 nan 8.250 nan 0.000 0.517 85 T N 1.317 115.947 114.554 0.126 0.000 2.720 85 T HA -0.090 4.260 4.350 -0.001 0.000 0.268 85 T C -1.031 173.665 174.700 -0.007 0.000 1.037 85 T CA 1.121 63.245 62.100 0.041 0.000 1.144 85 T CB -0.689 68.185 68.868 0.010 0.000 0.864 85 T HN 0.130 nan 8.240 nan 0.000 0.444 86 P HA -0.080 nan 4.420 nan 0.000 0.216 86 P C 1.210 178.355 177.300 -0.258 0.000 1.150 86 P CA 0.907 63.908 63.100 -0.166 0.000 0.837 86 P CB -0.081 31.414 31.700 -0.342 0.000 0.786 87 W N -0.467 120.829 121.300 -0.007 0.000 2.443 87 W HA 0.063 4.723 4.660 -0.001 0.000 0.296 87 W C 2.300 178.781 176.519 -0.064 0.000 1.202 87 W CA 0.815 58.151 57.345 -0.016 0.000 1.312 87 W CB -0.737 28.714 29.460 -0.015 0.000 1.120 87 W HN -0.023 nan 8.180 nan 0.000 0.536 88 R N 0.340 120.910 120.500 0.117 0.000 2.081 88 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 88 R C 2.433 178.650 176.300 -0.138 0.000 1.131 88 R CA 1.660 57.754 56.100 -0.009 0.000 0.960 88 R CB -0.779 29.512 30.300 -0.016 0.000 0.856 88 R HN -0.002 nan 8.270 nan 0.000 0.436 89 A N 1.293 123.966 122.820 -0.246 0.000 1.877 89 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 89 A C 2.388 179.695 177.584 -0.462 0.000 1.186 89 A CA 1.687 53.420 52.037 -0.507 0.000 0.620 89 A CB -0.708 17.726 19.000 -0.943 0.000 0.822 89 A HN 0.396 nan 8.150 nan 0.000 0.443 90 A N -0.906 121.762 122.820 -0.254 0.000 1.908 90 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 90 A C 2.312 179.883 177.584 -0.021 0.000 1.181 90 A CA 2.390 54.442 52.037 0.024 0.000 0.627 90 A CB -1.331 17.691 19.000 0.035 0.000 0.818 90 A HN 0.448 nan 8.150 nan 0.000 0.445 91 T N 0.308 114.833 114.554 -0.049 0.000 2.746 91 T HA 0.006 4.356 4.350 -0.001 0.000 0.267 91 T C 2.224 176.829 174.700 -0.158 0.000 1.039 91 T CA 1.525 63.596 62.100 -0.048 0.000 1.142 91 T CB -0.466 68.386 68.868 -0.026 0.000 0.866 91 T HN 0.602 nan 8.240 nan 0.000 0.444 92 A N 1.478 124.125 122.820 -0.288 0.000 1.877 92 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 92 A C 2.250 179.296 177.584 -0.897 0.000 1.186 92 A CA 1.912 53.578 52.037 -0.620 0.000 0.620 92 A CB -0.682 18.006 19.000 -0.521 0.000 0.822 92 A HN 0.414 nan 8.150 nan 0.000 0.443 93 M N -0.156 119.208 119.600 -0.393 0.000 2.229 93 M HA -0.131 4.349 4.480 -0.001 0.000 0.264 93 M C 1.992 178.284 176.300 -0.012 0.000 1.063 93 M CA 1.644 56.884 55.300 -0.101 0.000 1.114 93 M CB -0.544 32.153 32.600 0.162 0.000 1.387 93 M HN 0.524 nan 8.290 nan 0.000 0.420 94 Q N -1.549 118.236 119.800 -0.024 0.000 2.123 94 Q HA -0.133 4.207 4.340 -0.001 0.000 0.199 94 Q C 1.991 178.017 176.000 0.044 0.000 0.966 94 Q CA 1.553 57.382 55.803 0.044 0.000 0.845 94 Q CB -0.365 28.403 28.738 0.049 0.000 0.907 94 Q HN 0.576 nan 8.270 nan 0.000 0.439 95 F N 0.744 120.593 119.950 -0.169 0.000 2.075 95 F HA -0.204 4.322 4.527 -0.001 0.000 0.297 95 F C 1.681 177.506 175.800 0.042 0.000 1.113 95 F CA 1.496 59.426 58.000 -0.116 0.000 1.218 95 F CB -0.349 38.513 39.000 -0.231 0.000 0.984 95 F HN -0.009 nan 8.300 nan 0.000 0.472 96 F N -0.168 119.856 119.950 0.123 0.000 2.307 96 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 96 F C 1.906 177.664 175.800 -0.071 0.000 1.076 96 F CA 0.898 58.908 58.000 0.017 0.000 1.383 96 F CB -0.668 38.387 39.000 0.091 0.000 1.055 96 F HN 0.103 nan 8.300 nan 0.000 0.526 97 T N -2.778 111.855 114.554 0.132 0.000 3.182 97 T HA 0.091 4.440 4.350 -0.001 0.000 0.277 97 T C 1.178 175.889 174.700 0.019 0.000 1.013 97 T CA -0.540 61.613 62.100 0.088 0.000 0.900 97 T CB -0.204 68.862 68.868 0.330 0.000 1.098 97 T HN 0.346 nan 8.240 nan 0.000 0.543 98 K N 1.121 121.464 120.400 -0.095 0.000 2.515 98 K HA 0.092 4.412 4.320 -0.001 0.000 0.196 98 K C 2.096 178.609 176.600 -0.146 0.000 1.038 98 K CA 0.989 57.210 56.287 -0.111 0.000 0.967 98 K CB -0.654 31.717 32.500 -0.216 0.000 0.780 98 K HN 0.319 nan 8.250 nan 0.000 0.483 99 G N 0.472 109.124 108.800 -0.246 0.000 2.509 99 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.218 99 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.218 99 G C 0.875 175.615 174.900 -0.267 0.000 1.124 99 G CA 0.225 45.142 45.100 -0.305 0.000 0.776 99 G HN 0.374 nan 8.290 nan 0.000 0.547 100 Y N 1.011 121.260 120.300 -0.086 0.000 2.293 100 Y HA -0.107 4.442 4.550 -0.000 0.000 0.291 100 Y C 2.911 178.771 175.900 -0.065 0.000 1.137 100 Y CA 1.233 59.295 58.100 -0.063 0.000 1.202 100 Y CB 0.115 38.556 38.460 -0.031 0.000 0.990 100 Y HN 0.355 nan 8.280 nan 0.000 0.537 101 Q N 0.931 120.779 119.800 0.081 0.000 2.291 101 Q HA 0.133 4.473 4.340 -0.001 0.000 0.211 101 Q C -0.631 175.358 176.000 -0.019 0.000 0.925 101 Q CA 0.361 56.182 55.803 0.029 0.000 0.949 101 Q CB -0.137 28.614 28.738 0.022 0.000 1.015 101 Q HN 0.466 nan 8.270 nan 0.000 0.477 102 E N 0.633 120.802 120.200 -0.051 0.000 2.446 102 E HA 0.476 4.826 4.350 -0.001 0.000 0.276 102 E C -1.059 175.478 176.600 -0.106 0.000 0.969 102 E CA -0.763 55.586 56.400 -0.084 0.000 0.800 102 E CB 2.152 31.779 29.700 -0.120 0.000 1.341 102 E HN 0.298 nan 8.360 nan 0.000 0.460 103 T N -2.440 112.055 114.554 -0.098 0.000 2.868 103 T HA 0.350 4.699 4.350 -0.001 0.000 0.306 103 T C 0.718 175.371 174.700 -0.079 0.000 1.224 103 T CA -0.807 61.240 62.100 -0.089 0.000 1.012 103 T CB 1.007 69.854 68.868 -0.035 0.000 1.221 103 T HN 0.615 nan 8.240 nan 0.000 0.499 104 I N 1.152 121.694 120.570 -0.046 0.000 2.423 104 I HA -0.193 3.976 4.170 -0.001 0.000 0.254 104 I C 2.034 178.144 176.117 -0.013 0.000 1.151 104 I CA 1.480 62.775 61.300 -0.008 0.000 1.421 104 I CB -0.206 37.832 38.000 0.064 0.000 1.079 104 I HN 0.775 nan 8.210 nan 0.000 0.431 105 S N 1.029 116.721 115.700 -0.014 0.000 2.359 105 S HA -0.216 4.254 4.470 -0.001 0.000 0.224 105 S C 1.459 176.046 174.600 -0.022 0.000 1.035 105 S CA 1.707 59.898 58.200 -0.015 0.000 1.018 105 S CB -0.477 62.716 63.200 -0.012 0.000 0.876 105 S HN 0.572 nan 8.310 nan 0.000 0.448 106 D N 0.867 121.251 120.400 -0.028 0.000 2.265 106 D HA -0.068 4.572 4.640 -0.001 0.000 0.208 106 D C 1.720 178.004 176.300 -0.028 0.000 0.977 106 D CA 0.839 54.822 54.000 -0.028 0.000 0.871 106 D CB -0.121 40.659 40.800 -0.034 0.000 0.925 106 D HN 0.341 nan 8.370 nan 0.000 0.485 107 V N 0.176 120.073 119.914 -0.028 0.000 2.788 107 V HA -0.053 4.067 4.120 -0.001 0.000 0.241 107 V C 2.164 178.242 176.094 -0.026 0.000 1.083 107 V CA 0.003 62.289 62.300 -0.024 0.000 1.103 107 V CB -0.309 31.500 31.823 -0.023 0.000 0.800 107 V HN 0.024 nan 8.190 nan 0.000 0.476 108 L N 2.577 123.784 121.223 -0.026 0.000 2.071 108 L HA -0.365 3.975 4.340 -0.001 0.000 0.244 108 L C 2.679 179.523 176.870 -0.043 0.000 1.107 108 L CA 3.050 57.871 54.840 -0.031 0.000 0.838 108 L CB -1.045 40.998 42.059 -0.026 0.000 0.936 108 L HN 0.696 nan 8.230 nan 0.000 0.445 109 N N -0.735 117.938 118.700 -0.044 0.000 2.023 109 N HA -0.266 4.474 4.740 -0.001 0.000 0.200 109 N C 1.238 176.699 175.510 -0.082 0.000 1.048 109 N CA 2.049 55.064 53.050 -0.058 0.000 0.872 109 N CB -1.608 36.850 38.487 -0.048 0.000 1.070 109 N HN 0.548 nan 8.380 nan 0.000 0.441 110 D N 1.858 122.216 120.400 -0.070 0.000 1.592 110 D HA -0.226 4.414 4.640 -0.001 0.000 0.613 110 D C 0.528 176.737 176.300 -0.151 0.000 0.869 110 D CA 2.253 56.204 54.000 -0.082 0.000 1.669 110 D CB -0.844 39.931 40.800 -0.041 0.000 1.095 110 D HN 0.655 nan 8.370 nan 0.000 0.363 111 A N 0.529 123.282 122.820 -0.111 0.000 2.506 111 A HA 0.510 4.830 4.320 -0.001 0.000 0.320 111 A C 0.102 177.606 177.584 -0.132 0.000 1.424 111 A CA -0.148 51.784 52.037 -0.175 0.000 1.044 111 A CB -0.280 18.805 19.000 0.141 0.000 1.140 111 A HN 0.330 nan 8.150 nan 0.000 0.538 112 I N 3.747 124.117 120.570 -0.333 0.000 2.719 112 I HA 0.211 4.381 4.170 -0.001 0.000 0.275 112 I C -1.178 174.830 176.117 -0.182 0.000 1.228 112 I CA -0.228 60.999 61.300 -0.122 0.000 1.035 112 I CB 0.573 38.520 38.000 -0.089 0.000 1.286 112 I HN 0.465 nan 8.210 nan 0.000 0.531 113 F N 2.587 122.548 119.950 0.019 0.000 2.382 113 F HA 0.265 4.792 4.527 -0.000 0.000 0.331 113 F C 1.013 176.833 175.800 0.035 0.000 1.121 113 F CA -0.418 57.596 58.000 0.023 0.000 1.183 113 F CB 0.527 39.540 39.000 0.021 0.000 1.207 113 F HN 0.276 nan 8.300 nan 0.000 0.555 114 D N 1.992 122.515 120.400 0.206 0.000 2.477 114 D HA 0.067 4.707 4.640 -0.001 0.000 0.239 114 D C 0.008 176.391 176.300 0.139 0.000 1.102 114 D CA -0.024 54.062 54.000 0.143 0.000 0.901 114 D CB 0.598 41.451 40.800 0.088 0.000 1.026 114 D HN 0.482 nan 8.370 nan 0.000 0.515 115 E N 1.878 122.165 120.200 0.145 0.000 2.403 115 E HA -0.010 4.339 4.350 -0.001 0.000 0.188 115 E C -0.035 176.645 176.600 0.134 0.000 1.056 115 E CA -0.134 56.335 56.400 0.115 0.000 0.892 115 E CB -0.185 29.559 29.700 0.073 0.000 1.049 115 E HN 0.608 nan 8.360 nan 0.000 0.465 116 D N 0.617 121.093 120.400 0.128 0.000 2.692 116 D HA -0.262 4.378 4.640 -0.001 0.000 0.233 116 D C -0.540 175.843 176.300 0.139 0.000 1.172 116 D CA 0.645 54.710 54.000 0.108 0.000 0.636 116 D CB -1.227 39.619 40.800 0.076 0.000 1.028 116 D HN 0.256 nan 8.370 nan 0.000 0.419 117 H N 0.253 119.358 119.070 0.059 0.000 2.502 117 H HA 0.450 5.006 4.556 -0.001 0.000 0.327 117 H C 0.438 175.799 175.328 0.056 0.000 1.099 117 H CA 0.039 56.118 56.048 0.051 0.000 1.323 117 H CB 1.013 30.809 29.762 0.057 0.000 1.450 117 H HN 0.270 nan 8.280 nan 0.000 0.502 118 D N 1.422 121.595 120.400 -0.377 0.000 2.673 118 D HA 0.161 4.800 4.640 -0.001 0.000 0.278 118 D C -0.455 175.681 176.300 -0.274 0.000 1.393 118 D CA -0.392 53.482 54.000 -0.211 0.000 0.805 118 D CB 0.287 41.024 40.800 -0.105 0.000 1.110 118 D HN 0.429 nan 8.370 nan 0.000 0.476 119 E N 0.194 120.087 120.200 -0.513 0.000 2.312 119 E HA 0.303 4.653 4.350 -0.001 0.000 0.267 119 E C -0.498 176.041 176.600 -0.101 0.000 0.894 119 E CA -1.291 54.945 56.400 -0.274 0.000 0.773 119 E CB 2.297 31.840 29.700 -0.261 0.000 1.241 119 E HN 0.121 nan 8.360 nan 0.000 0.432 120 M N 2.174 121.748 119.600 -0.044 0.000 2.255 120 M HA -0.013 4.467 4.480 -0.001 0.000 0.356 120 M C -1.200 175.074 176.300 -0.043 0.000 1.338 120 M CA 0.499 55.782 55.300 -0.027 0.000 0.962 120 M CB 0.202 32.801 32.600 -0.001 0.000 1.877 120 M HN 0.195 nan 8.290 nan 0.000 0.463 121 V N 7.442 127.209 119.914 -0.244 0.000 2.540 121 V HA 0.561 4.680 4.120 -0.001 0.000 0.302 121 V C -0.269 175.666 176.094 -0.264 0.000 1.035 121 V CA -0.632 61.481 62.300 -0.312 0.000 0.873 121 V CB 1.885 33.346 31.823 -0.603 0.000 0.992 121 V HN 0.764 nan 8.190 nan 0.000 0.428 122 I N 4.253 124.799 120.570 -0.039 0.000 2.608 122 I HA 0.619 4.789 4.170 -0.001 0.000 0.295 122 I C -1.096 175.090 176.117 0.116 0.000 1.049 122 I CA -0.965 60.402 61.300 0.110 0.000 1.063 122 I CB 2.563 40.694 38.000 0.219 0.000 1.248 122 I HN 0.263 nan 8.210 nan 0.000 0.424 123 V N 5.806 125.823 119.914 0.172 0.000 2.447 123 V HA 0.354 4.473 4.120 -0.001 0.000 0.292 123 V C -0.319 175.888 176.094 0.188 0.000 1.021 123 V CA -0.712 61.676 62.300 0.147 0.000 0.850 123 V CB 1.569 33.474 31.823 0.137 0.000 1.005 123 V HN 0.772 nan 8.190 nan 0.000 0.426 124 K N 1.884 122.392 120.400 0.179 0.000 2.306 124 K HA 0.679 4.998 4.320 -0.001 0.000 0.236 124 K C -0.590 176.151 176.600 0.236 0.000 1.013 124 K CA -0.712 55.752 56.287 0.295 0.000 0.857 124 K CB 1.544 34.163 32.500 0.199 0.000 1.214 124 K HN 0.356 nan 8.250 nan 0.000 0.449 125 D N 0.450 121.060 120.400 0.349 0.000 2.699 125 D HA -0.151 4.489 4.640 -0.001 0.000 0.239 125 D C -0.739 175.563 176.300 0.004 0.000 1.136 125 D CA 0.865 54.950 54.000 0.140 0.000 0.668 125 D CB -1.149 39.732 40.800 0.135 0.000 1.060 125 D HN 0.503 nan 8.370 nan 0.000 0.429 126 I N 1.160 121.686 120.570 -0.074 0.000 2.301 126 I HA 0.051 4.221 4.170 -0.001 0.000 0.292 126 I C 0.948 176.961 176.117 -0.174 0.000 1.046 126 I CA -0.426 60.825 61.300 -0.082 0.000 1.282 126 I CB 0.726 38.688 38.000 -0.064 0.000 1.409 126 I HN -0.187 nan 8.210 nan 0.000 0.484 127 D N 7.756 128.054 120.400 -0.170 0.000 2.414 127 D HA 0.309 4.949 4.640 -0.001 0.000 0.242 127 D C -0.173 175.771 176.300 -0.593 0.000 1.129 127 D CA 0.352 54.137 54.000 -0.358 0.000 0.885 127 D CB 1.287 41.953 40.800 -0.223 0.000 1.198 127 D HN 0.362 nan 8.370 nan 0.000 0.437 128 M N 0.632 119.690 119.600 -0.904 0.000 2.433 128 M HA 0.612 5.091 4.480 -0.001 0.000 0.290 128 M C -2.111 173.523 176.300 -1.110 0.000 1.173 128 M CA -0.695 54.109 55.300 -0.827 0.000 0.905 128 M CB 1.670 34.026 32.600 -0.407 0.000 1.692 128 M HN 0.033 nan 8.290 nan 0.000 0.462 129 F N 0.760 120.581 119.950 -0.214 0.000 2.529 129 F HA 0.880 5.407 4.527 -0.001 0.000 0.320 129 F C 0.214 175.762 175.800 -0.421 0.000 1.118 129 F CA -0.605 57.213 58.000 -0.303 0.000 0.915 129 F CB 2.161 41.032 39.000 -0.215 0.000 1.161 129 F HN 0.887 nan 8.300 nan 0.000 0.445 130 S N 2.515 117.888 115.700 -0.545 0.000 2.720 130 S HA 0.797 5.267 4.470 -0.001 0.000 0.287 130 S C -1.410 172.836 174.600 -0.589 0.000 1.168 130 S CA -0.737 57.062 58.200 -0.670 0.000 0.832 130 S CB 1.455 64.013 63.200 -1.071 0.000 1.166 130 S HN 0.491 nan 8.310 nan 0.000 0.493 131 M N 2.008 121.434 119.600 -0.290 0.000 2.321 131 M HA 0.344 4.823 4.480 -0.001 0.000 0.315 131 M C -0.556 175.904 176.300 0.268 0.000 1.052 131 M CA -0.449 54.852 55.300 0.002 0.000 0.936 131 M CB 0.936 33.577 32.600 0.067 0.000 1.639 131 M HN 0.820 nan 8.290 nan 0.000 0.433 132 C N 4.757 124.287 119.300 0.382 0.000 2.624 132 C HA 0.116 4.576 4.460 -0.001 0.000 0.397 132 C C 1.682 176.770 174.990 0.163 0.000 1.331 132 C CA -0.074 59.152 59.018 0.345 0.000 1.716 132 C CB -0.720 27.242 27.740 0.371 0.000 2.452 132 C HN 1.034 nan 8.230 nan 0.000 0.586 133 E N 2.379 122.584 120.200 0.008 0.000 2.409 133 E HA -0.184 4.165 4.350 -0.001 0.000 0.198 133 E C 0.870 177.455 176.600 -0.026 0.000 1.024 133 E CA 1.388 57.774 56.400 -0.023 0.000 0.861 133 E CB -0.208 29.460 29.700 -0.054 0.000 0.788 133 E HN 0.975 nan 8.360 nan 0.000 0.521 134 H N -0.873 118.220 119.070 0.039 0.000 2.431 134 H HA 0.116 4.671 4.556 -0.001 0.000 0.295 134 H C 0.877 176.001 175.328 -0.341 0.000 1.038 134 H CA 1.217 57.165 56.048 -0.168 0.000 1.360 134 H CB 0.279 29.899 29.762 -0.235 0.000 1.433 134 H HN 0.316 nan 8.280 nan 0.000 0.536 135 H N -0.739 118.449 119.070 0.196 0.000 3.170 135 H HA 0.272 4.828 4.556 -0.000 0.000 0.264 135 H C 0.195 175.604 175.328 0.135 0.000 1.113 135 H CA -0.046 56.090 56.048 0.147 0.000 1.194 135 H CB 0.935 30.779 29.762 0.136 0.000 1.553 135 H HN 0.008 nan 8.280 nan 0.000 0.538 136 L N 0.672 122.036 121.223 0.234 0.000 3.865 136 L HA -0.184 4.156 4.340 -0.001 0.000 0.408 136 L C -1.043 175.949 176.870 0.204 0.000 1.209 136 L CA -0.035 54.928 54.840 0.204 0.000 0.940 136 L CB -1.777 40.391 42.059 0.182 0.000 1.971 136 L HN 0.071 nan 8.230 nan 0.000 0.899 137 V N 0.065 120.106 119.914 0.213 0.000 2.555 137 V HA 0.533 4.652 4.120 -0.001 0.000 0.302 137 V C -1.685 174.494 176.094 0.141 0.000 1.038 137 V CA -1.297 61.098 62.300 0.158 0.000 0.887 137 V CB 2.100 34.011 31.823 0.147 0.000 0.991 137 V HN -0.048 nan 8.190 nan 0.000 0.434 138 P HA 0.260 nan 4.420 nan 0.000 0.274 138 P C -1.149 176.188 177.300 0.061 0.000 1.231 138 P CA -0.069 63.011 63.100 -0.034 0.000 0.790 138 P CB 0.586 32.164 31.700 -0.203 0.000 0.951 139 F N 0.507 120.369 119.950 -0.147 0.000 2.493 139 F HA 0.650 5.177 4.527 -0.001 0.000 0.329 139 F C -1.060 174.609 175.800 -0.218 0.000 1.126 139 F CA -1.372 56.456 58.000 -0.286 0.000 0.937 139 F CB 0.964 39.523 39.000 -0.735 0.000 1.146 139 F HN -0.016 nan 8.300 nan 0.000 0.442 140 V N 3.125 123.006 119.914 -0.055 0.000 2.881 140 V HA 1.024 5.144 4.120 -0.001 0.000 0.316 140 V C 0.286 176.326 176.094 -0.091 0.000 1.070 140 V CA -0.011 62.228 62.300 -0.102 0.000 0.976 140 V CB 1.144 32.983 31.823 0.028 0.000 1.038 140 V HN 1.327 nan 8.190 nan 0.000 0.446 141 G N 2.420 111.101 108.800 -0.198 0.000 2.392 141 G HA2 0.467 4.426 3.960 -0.001 0.000 0.260 141 G HA3 0.467 4.426 3.960 -0.001 0.000 0.260 141 G C -1.587 173.171 174.900 -0.237 0.000 1.226 141 G CA -0.867 44.143 45.100 -0.149 0.000 0.913 141 G HN 0.550 nan 8.290 nan 0.000 0.483 142 R N -1.207 119.168 120.500 -0.208 0.000 2.795 142 R HA 0.707 5.046 4.340 -0.001 0.000 0.275 142 R C -1.384 174.675 176.300 -0.403 0.000 0.981 142 R CA -0.749 55.172 56.100 -0.300 0.000 0.917 142 R CB 2.743 32.885 30.300 -0.263 0.000 1.202 142 R HN 0.374 nan 8.270 nan 0.000 0.469 143 V N 2.441 122.098 119.914 -0.428 0.000 2.555 143 V HA 0.405 4.525 4.120 -0.001 0.000 0.302 143 V C -0.646 175.195 176.094 -0.421 0.000 1.038 143 V CA -0.865 61.227 62.300 -0.346 0.000 0.887 143 V CB 1.760 33.487 31.823 -0.159 0.000 0.991 143 V HN 0.675 nan 8.190 nan 0.000 0.434 144 H N 4.735 123.846 119.070 0.068 0.000 2.547 144 H HA 0.639 5.195 4.556 -0.000 0.000 0.342 144 H C -0.818 174.669 175.328 0.264 0.000 1.048 144 H CA -0.449 55.672 56.048 0.123 0.000 1.204 144 H CB 2.167 31.956 29.762 0.045 0.000 1.493 144 H HN 0.469 nan 8.280 nan 0.000 0.511 145 I N 1.360 122.156 120.570 0.378 0.000 2.646 145 I HA 0.581 4.751 4.170 -0.001 0.000 0.299 145 I C 0.317 176.605 176.117 0.284 0.000 1.036 145 I CA -0.720 60.748 61.300 0.281 0.000 1.074 145 I CB 2.596 40.693 38.000 0.161 0.000 1.258 145 I HN 0.634 nan 8.210 nan 0.000 0.430 146 G N 4.061 112.798 108.800 -0.105 0.000 2.733 146 G HA2 0.697 4.657 3.960 -0.001 0.000 0.297 146 G HA3 0.697 4.657 3.960 -0.001 0.000 0.297 146 G C -2.013 172.658 174.900 -0.382 0.000 1.422 146 G CA -0.421 44.532 45.100 -0.246 0.000 0.942 146 G HN 0.604 nan 8.290 nan 0.000 0.510 147 Y N -0.736 119.483 120.300 -0.134 0.000 2.592 147 Y HA 0.703 5.253 4.550 -0.000 0.000 0.334 147 Y C -1.552 174.442 175.900 0.156 0.000 1.136 147 Y CA -1.685 56.344 58.100 -0.117 0.000 1.042 147 Y CB 1.584 39.958 38.460 -0.143 0.000 1.325 147 Y HN 0.456 nan 8.280 nan 0.000 0.457 148 L N 5.568 127.008 121.223 0.362 0.000 2.314 148 L HA 0.425 4.765 4.340 -0.001 0.000 0.275 148 L C -2.284 174.730 176.870 0.240 0.000 1.068 148 L CA -2.049 52.925 54.840 0.223 0.000 0.894 148 L CB 1.402 43.577 42.059 0.194 0.000 1.275 148 L HN 0.480 nan 8.230 nan 0.000 0.432 149 P HA -0.067 nan 4.420 nan 0.000 0.267 149 P C -0.802 176.581 177.300 0.138 0.000 1.200 149 P CA 0.019 63.288 63.100 0.282 0.000 0.772 149 P CB 0.775 32.689 31.700 0.356 0.000 0.855 150 N N 2.183 120.950 118.700 0.111 0.000 2.914 150 N HA 0.044 4.783 4.740 -0.001 0.000 0.304 150 N C 0.042 175.592 175.510 0.067 0.000 1.727 150 N CA -0.535 52.555 53.050 0.066 0.000 0.986 150 N CB -0.037 38.479 38.487 0.049 0.000 1.297 150 N HN 0.203 nan 8.380 nan 0.000 0.490 151 K N -1.008 119.442 120.400 0.083 0.000 4.528 151 K HA -0.235 4.085 4.320 -0.001 0.000 0.441 151 K C -0.180 176.494 176.600 0.122 0.000 0.390 151 K CA 1.391 57.734 56.287 0.092 0.000 1.912 151 K CB -0.984 31.553 32.500 0.062 0.000 0.729 151 K HN 0.506 nan 8.250 nan 0.000 0.541 152 Q N 1.737 121.599 119.800 0.104 0.000 2.296 152 Q HA 0.416 4.756 4.340 -0.001 0.000 0.262 152 Q C -0.312 175.779 176.000 0.152 0.000 0.981 152 Q CA -0.188 55.676 55.803 0.102 0.000 0.905 152 Q CB 1.264 30.027 28.738 0.043 0.000 1.186 152 Q HN 0.063 nan 8.270 nan 0.000 0.399 153 V N 3.778 123.803 119.914 0.185 0.000 2.769 153 V HA 0.416 4.536 4.120 -0.001 0.000 0.312 153 V C -0.235 175.962 176.094 0.173 0.000 1.058 153 V CA -0.839 61.616 62.300 0.257 0.000 0.952 153 V CB 1.906 33.883 31.823 0.257 0.000 1.019 153 V HN 0.658 nan 8.190 nan 0.000 0.445 154 L N 2.282 123.598 121.223 0.155 0.000 2.307 154 L HA 0.680 5.020 4.340 -0.001 0.000 0.284 154 L C 0.711 177.677 176.870 0.160 0.000 1.023 154 L CA -0.344 54.541 54.840 0.077 0.000 0.810 154 L CB 1.491 43.487 42.059 -0.105 0.000 1.231 154 L HN 0.833 nan 8.230 nan 0.000 0.423 155 G N 3.233 112.136 108.800 0.172 0.000 2.483 155 G HA2 0.245 4.205 3.960 -0.001 0.000 0.248 155 G HA3 0.245 4.205 3.960 -0.001 0.000 0.248 155 G C 0.897 175.863 174.900 0.110 0.000 1.248 155 G CA -0.524 44.676 45.100 0.168 0.000 0.838 155 G HN 0.762 nan 8.290 nan 0.000 0.566 156 L N 1.574 122.848 121.223 0.085 0.000 2.043 156 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 156 L C 3.158 180.065 176.870 0.062 0.000 1.075 156 L CA 1.805 56.688 54.840 0.071 0.000 0.752 156 L CB -0.431 41.658 42.059 0.051 0.000 0.891 156 L HN 0.657 nan 8.230 nan 0.000 0.432 157 S N -0.079 115.659 115.700 0.064 0.000 2.359 157 S HA -0.234 4.236 4.470 -0.001 0.000 0.223 157 S C 2.011 176.638 174.600 0.046 0.000 1.039 157 S CA 1.761 59.995 58.200 0.055 0.000 1.042 157 S CB 0.011 63.249 63.200 0.064 0.000 0.915 157 S HN 0.239 nan 8.310 nan 0.000 0.439 158 K N 0.952 121.384 120.400 0.053 0.000 2.057 158 K HA 0.097 4.417 4.320 -0.001 0.000 0.206 158 K C 1.948 178.562 176.600 0.024 0.000 1.050 158 K CA 0.960 57.267 56.287 0.032 0.000 0.935 158 K CB -0.916 31.602 32.500 0.030 0.000 0.715 158 K HN 0.330 nan 8.250 nan 0.000 0.439 159 L N 0.662 121.907 121.223 0.036 0.000 2.012 159 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 159 L C 2.036 178.924 176.870 0.031 0.000 1.073 159 L CA 2.161 57.022 54.840 0.034 0.000 0.748 159 L CB -0.925 41.171 42.059 0.062 0.000 0.891 159 L HN 0.214 nan 8.230 nan 0.000 0.431 160 A N -0.669 122.171 122.820 0.033 0.000 1.892 160 A HA -0.303 4.017 4.320 -0.001 0.000 0.218 160 A C 2.531 180.122 177.584 0.012 0.000 1.188 160 A CA 2.124 54.176 52.037 0.025 0.000 0.631 160 A CB -0.715 18.304 19.000 0.032 0.000 0.822 160 A HN 0.503 nan 8.150 nan 0.000 0.447 161 R N -0.515 119.990 120.500 0.008 0.000 2.081 161 R HA -0.069 4.271 4.340 -0.001 0.000 0.235 161 R C 2.007 178.292 176.300 -0.025 0.000 1.131 161 R CA 1.596 57.688 56.100 -0.014 0.000 0.960 161 R CB -0.381 29.910 30.300 -0.014 0.000 0.856 161 R HN 0.602 nan 8.270 nan 0.000 0.436 162 I N 0.050 120.624 120.570 0.006 0.000 2.208 162 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 162 I C 2.117 178.291 176.117 0.096 0.000 1.097 162 I CA 1.138 62.469 61.300 0.052 0.000 1.363 162 I CB -0.153 37.893 38.000 0.076 0.000 1.051 162 I HN 0.065 nan 8.210 nan 0.000 0.413 163 V N 0.490 120.435 119.914 0.052 0.000 2.427 163 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 163 V C 2.445 178.539 176.094 -0.000 0.000 1.051 163 V CA 1.892 64.215 62.300 0.038 0.000 1.048 163 V CB -0.553 31.266 31.823 -0.006 0.000 0.666 163 V HN 0.389 nan 8.190 nan 0.000 0.456 164 E N 0.593 120.775 120.200 -0.031 0.000 2.051 164 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 164 E C 1.994 178.512 176.600 -0.138 0.000 0.991 164 E CA 1.512 57.870 56.400 -0.070 0.000 0.799 164 E CB -0.323 29.341 29.700 -0.061 0.000 0.748 164 E HN 0.586 nan 8.360 nan 0.000 0.449 165 I N -0.455 120.003 120.570 -0.185 0.000 2.208 165 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 165 I C 1.611 177.450 176.117 -0.462 0.000 1.097 165 I CA 1.375 62.458 61.300 -0.362 0.000 1.363 165 I CB -0.256 37.441 38.000 -0.505 0.000 1.051 165 I HN 0.219 nan 8.210 nan 0.000 0.413 166 Y N -0.033 120.196 120.300 -0.118 0.000 2.476 166 Y HA -0.078 4.471 4.550 -0.001 0.000 0.283 166 Y C 2.846 178.660 175.900 -0.144 0.000 1.109 166 Y CA 0.783 58.809 58.100 -0.124 0.000 1.246 166 Y CB -0.187 38.227 38.460 -0.076 0.000 1.068 166 Y HN 0.167 nan 8.280 nan 0.000 0.552 167 S N 0.493 116.182 115.700 -0.019 0.000 2.414 167 S HA -0.043 4.427 4.470 -0.001 0.000 0.227 167 S C 1.151 175.654 174.600 -0.162 0.000 1.022 167 S CA 0.218 58.357 58.200 -0.102 0.000 0.958 167 S CB -0.260 62.861 63.200 -0.132 0.000 0.797 167 S HN 0.256 nan 8.310 nan 0.000 0.493 168 R N 2.178 122.571 120.500 -0.177 0.000 4.164 168 R HA 0.412 4.752 4.340 -0.001 0.000 0.195 168 R C -0.293 175.830 176.300 -0.296 0.000 1.712 168 R CA 0.109 56.093 56.100 -0.193 0.000 1.457 168 R CB -0.245 29.923 30.300 -0.220 0.000 1.387 168 R HN 0.455 nan 8.270 nan 0.000 0.785 169 R N 0.179 120.513 120.500 -0.277 0.000 2.747 169 R HA 0.366 4.706 4.340 -0.001 0.000 0.272 169 R C -0.779 175.480 176.300 -0.068 0.000 1.032 169 R CA -1.075 54.766 56.100 -0.432 0.000 0.896 169 R CB 1.170 31.081 30.300 -0.647 0.000 1.253 169 R HN 0.101 nan 8.270 nan 0.000 0.461 170 L N 2.628 123.928 121.223 0.128 0.000 2.361 170 L HA 0.237 4.577 4.340 -0.001 0.000 0.278 170 L C 0.192 177.147 176.870 0.141 0.000 1.113 170 L CA 0.122 55.067 54.840 0.175 0.000 0.849 170 L CB 0.287 42.482 42.059 0.227 0.000 1.155 170 L HN 0.357 nan 8.230 nan 0.000 0.452 171 Q N 2.473 122.371 119.800 0.164 0.000 2.892 171 Q HA 0.656 4.996 4.340 -0.001 0.000 0.307 171 Q C -1.290 174.802 176.000 0.153 0.000 1.039 171 Q CA -0.776 55.138 55.803 0.185 0.000 0.792 171 Q CB 3.210 32.094 28.738 0.244 0.000 1.504 171 Q HN 0.317 nan 8.270 nan 0.000 0.487 172 V N 1.402 121.381 119.914 0.109 0.000 2.569 172 V HA 0.104 4.224 4.120 -0.001 0.000 0.301 172 V C 0.994 177.109 176.094 0.036 0.000 1.044 172 V CA -0.276 62.014 62.300 -0.017 0.000 0.874 172 V CB 1.810 33.616 31.823 -0.027 0.000 1.002 172 V HN 0.775 nan 8.190 nan 0.000 0.424 173 Q N 2.416 122.167 119.800 -0.082 0.000 2.118 173 Q HA -0.294 4.046 4.340 -0.001 0.000 0.211 173 Q C 1.572 177.601 176.000 0.048 0.000 0.998 173 Q CA 2.856 58.671 55.803 0.019 0.000 0.872 173 Q CB 0.301 29.004 28.738 -0.058 0.000 0.925 173 Q HN 0.918 nan 8.270 nan 0.000 0.414 174 E N -0.190 120.018 120.200 0.014 0.000 2.110 174 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 174 E C 1.864 178.470 176.600 0.009 0.000 0.988 174 E CA 1.176 57.584 56.400 0.014 0.000 0.804 174 E CB -0.242 29.462 29.700 0.007 0.000 0.745 174 E HN 0.263 nan 8.360 nan 0.000 0.458 175 R N 0.465 120.975 120.500 0.016 0.000 2.066 175 R HA -0.092 4.247 4.340 -0.001 0.000 0.232 175 R C 2.210 178.497 176.300 -0.021 0.000 1.131 175 R CA 0.901 57.001 56.100 0.001 0.000 0.955 175 R CB -0.312 30.002 30.300 0.024 0.000 0.851 175 R HN 0.237 nan 8.270 nan 0.000 0.432 176 L N 1.082 122.322 121.223 0.029 0.000 2.043 176 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 176 L C 1.914 178.762 176.870 -0.037 0.000 1.075 176 L CA 2.182 57.036 54.840 0.023 0.000 0.752 176 L CB -0.895 41.234 42.059 0.116 0.000 0.891 176 L HN 0.172 nan 8.230 nan 0.000 0.432 177 T N -0.458 114.091 114.554 -0.008 0.000 2.652 177 T HA -0.223 4.127 4.350 -0.001 0.000 0.267 177 T C 1.915 176.574 174.700 -0.069 0.000 1.039 177 T CA 1.919 64.007 62.100 -0.021 0.000 1.153 177 T CB -0.206 68.669 68.868 0.011 0.000 0.863 177 T HN 0.328 nan 8.240 nan 0.000 0.428 178 K N 0.821 121.177 120.400 -0.074 0.000 2.032 178 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 178 K C 2.708 179.197 176.600 -0.185 0.000 1.048 178 K CA 1.388 57.615 56.287 -0.101 0.000 0.927 178 K CB -0.159 32.297 32.500 -0.074 0.000 0.712 178 K HN 0.438 nan 8.250 nan 0.000 0.441 179 Q N 0.443 120.073 119.800 -0.283 0.000 2.096 179 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 179 Q C 2.178 177.810 176.000 -0.614 0.000 0.982 179 Q CA 1.461 56.918 55.803 -0.575 0.000 0.850 179 Q CB -0.204 27.973 28.738 -0.935 0.000 0.901 179 Q HN 0.357 nan 8.270 nan 0.000 0.422 180 I N 0.669 120.997 120.570 -0.402 0.000 2.179 180 I HA -0.292 3.877 4.170 -0.001 0.000 0.242 180 I C 2.468 178.492 176.117 -0.155 0.000 1.088 180 I CA 1.012 62.191 61.300 -0.202 0.000 1.357 180 I CB -0.495 37.455 38.000 -0.083 0.000 1.051 180 I HN 0.183 nan 8.210 nan 0.000 0.409 181 A N 0.429 123.160 122.820 -0.150 0.000 1.902 181 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 181 A C 2.417 179.919 177.584 -0.137 0.000 1.181 181 A CA 1.738 53.693 52.037 -0.137 0.000 0.623 181 A CB -0.917 18.011 19.000 -0.120 0.000 0.818 181 A HN 0.252 nan 8.150 nan 0.000 0.443 182 V N -0.225 119.602 119.914 -0.145 0.000 2.427 182 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 182 V C 3.034 179.068 176.094 -0.100 0.000 1.051 182 V CA 1.710 63.940 62.300 -0.117 0.000 1.048 182 V CB -1.190 30.562 31.823 -0.118 0.000 0.666 182 V HN 0.617 nan 8.190 nan 0.000 0.456 183 A N 0.233 122.986 122.820 -0.113 0.000 1.883 183 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 183 A C 2.177 179.728 177.584 -0.055 0.000 1.186 183 A CA 2.081 54.098 52.037 -0.034 0.000 0.624 183 A CB -0.568 18.466 19.000 0.056 0.000 0.822 183 A HN 0.503 nan 8.150 nan 0.000 0.444 184 I N -0.380 120.133 120.570 -0.094 0.000 2.286 184 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 184 I C 2.493 178.517 176.117 -0.156 0.000 1.115 184 I CA 1.705 62.916 61.300 -0.147 0.000 1.392 184 I CB -0.697 37.193 38.000 -0.183 0.000 1.065 184 I HN 0.280 nan 8.210 nan 0.000 0.418 185 T N 0.225 114.704 114.554 -0.124 0.000 2.746 185 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 185 T C 1.708 176.362 174.700 -0.075 0.000 1.039 185 T CA 1.318 63.359 62.100 -0.100 0.000 1.142 185 T CB -0.239 68.581 68.868 -0.081 0.000 0.866 185 T HN 0.441 nan 8.240 nan 0.000 0.444 186 E N 1.089 121.251 120.200 -0.063 0.000 2.152 186 E HA 0.067 4.417 4.350 -0.001 0.000 0.192 186 E C 2.384 178.955 176.600 -0.048 0.000 0.983 186 E CA 0.761 57.135 56.400 -0.043 0.000 0.818 186 E CB -0.124 29.561 29.700 -0.026 0.000 0.758 186 E HN 0.469 nan 8.360 nan 0.000 0.467 187 A N 0.390 123.172 122.820 -0.064 0.000 2.167 187 A HA 0.027 4.347 4.320 -0.001 0.000 0.214 187 A C 1.802 179.333 177.584 -0.087 0.000 1.151 187 A CA 0.712 52.707 52.037 -0.070 0.000 0.735 187 A CB 0.070 19.024 19.000 -0.076 0.000 0.802 187 A HN 0.142 nan 8.150 nan 0.000 0.467 188 L N -3.363 117.798 121.223 -0.103 0.000 3.128 188 L HA 0.176 4.515 4.340 -0.001 0.000 0.277 188 L C 0.160 176.999 176.870 -0.052 0.000 1.171 188 L CA -0.212 54.570 54.840 -0.097 0.000 1.008 188 L CB 0.294 42.239 42.059 -0.188 0.000 1.442 188 L HN 0.183 nan 8.230 nan 0.000 0.584 189 Q N 1.142 120.914 119.800 -0.047 0.000 2.443 189 Q HA -0.148 4.191 4.340 -0.001 0.000 0.337 189 Q C -2.267 173.730 176.000 -0.004 0.000 1.401 189 Q CA 0.335 56.125 55.803 -0.022 0.000 0.943 189 Q CB -1.240 27.491 28.738 -0.012 0.000 1.177 189 Q HN 0.300 nan 8.270 nan 0.000 0.394 190 P HA 0.234 nan 4.420 nan 0.000 0.279 190 P C 0.001 177.333 177.300 0.054 0.000 1.276 190 P CA 0.203 63.329 63.100 0.043 0.000 0.801 190 P CB 1.105 32.836 31.700 0.051 0.000 1.127 191 A N 0.233 123.105 122.820 0.086 0.000 2.066 191 A HA 0.371 4.691 4.320 -0.001 0.000 0.218 191 A C 1.089 178.740 177.584 0.112 0.000 1.157 191 A CA 1.487 53.573 52.037 0.080 0.000 0.670 191 A CB -1.040 18.005 19.000 0.075 0.000 0.804 191 A HN 0.809 nan 8.150 nan 0.000 0.453 192 G N -2.668 106.221 108.800 0.148 0.000 2.387 192 G HA2 0.510 4.470 3.960 -0.001 0.000 0.294 192 G HA3 0.510 4.470 3.960 -0.001 0.000 0.294 192 G C -1.491 173.406 174.900 -0.006 0.000 1.509 192 G CA 0.201 45.409 45.100 0.181 0.000 0.806 192 G HN 1.302 nan 8.290 nan 0.000 0.546 193 V N -0.704 118.982 119.914 -0.381 0.000 3.048 193 V HA 0.989 5.109 4.120 -0.001 0.000 0.303 193 V C -0.337 175.025 176.094 -1.221 0.000 1.214 193 V CA 0.453 62.225 62.300 -0.881 0.000 0.984 193 V CB 2.031 33.630 31.823 -0.373 0.000 1.054 193 V HN 2.143 nan 8.190 nan 0.000 0.430 194 G N 3.084 110.984 108.800 -1.501 0.000 2.638 194 G HA2 0.705 4.665 3.960 -0.001 0.000 0.302 194 G HA3 0.705 4.665 3.960 -0.001 0.000 0.302 194 G C -1.829 172.851 174.900 -0.367 0.000 1.365 194 G CA -0.616 43.966 45.100 -0.863 0.000 0.987 194 G HN 1.177 nan 8.290 nan 0.000 0.495 195 V N 1.251 121.160 119.914 -0.008 0.000 2.686 195 V HA 0.627 4.747 4.120 -0.001 0.000 0.306 195 V C -0.608 175.612 176.094 0.210 0.000 1.065 195 V CA -0.682 61.689 62.300 0.118 0.000 0.894 195 V CB 1.859 33.688 31.823 0.010 0.000 1.004 195 V HN 0.646 nan 8.190 nan 0.000 0.424 196 V N 5.811 125.882 119.914 0.261 0.000 2.656 196 V HA 0.612 4.732 4.120 -0.001 0.000 0.307 196 V C -0.597 175.564 176.094 0.112 0.000 1.051 196 V CA -0.435 61.986 62.300 0.202 0.000 0.893 196 V CB 2.170 34.130 31.823 0.229 0.000 0.999 196 V HN 0.715 nan 8.190 nan 0.000 0.426 197 I N 4.146 124.759 120.570 0.072 0.000 2.533 197 I HA 0.535 4.705 4.170 -0.001 0.000 0.290 197 I C -0.609 175.533 176.117 0.042 0.000 1.056 197 I CA -0.536 60.773 61.300 0.014 0.000 1.057 197 I CB 2.343 40.360 38.000 0.028 0.000 1.240 197 I HN 0.782 nan 8.210 nan 0.000 0.423 198 E N 5.737 125.946 120.200 0.015 0.000 2.224 198 E HA 0.860 5.210 4.350 -0.001 0.000 0.265 198 E C -1.389 175.231 176.600 0.034 0.000 0.878 198 E CA -0.925 55.504 56.400 0.047 0.000 0.759 198 E CB 2.653 32.393 29.700 0.068 0.000 1.164 198 E HN 0.619 nan 8.360 nan 0.000 0.414 199 A N 2.379 125.241 122.820 0.070 0.000 2.594 199 A HA 0.748 5.068 4.320 -0.001 0.000 0.291 199 A C -0.865 176.774 177.584 0.093 0.000 1.105 199 A CA -0.799 51.279 52.037 0.069 0.000 0.694 199 A CB 2.224 21.305 19.000 0.135 0.000 1.291 199 A HN 0.493 nan 8.150 nan 0.000 0.410 200 T N 1.509 116.100 114.554 0.062 0.000 2.807 200 T HA 0.495 4.844 4.350 -0.001 0.000 0.279 200 T C -0.928 173.811 174.700 0.065 0.000 0.993 200 T CA -0.203 61.957 62.100 0.100 0.000 0.970 200 T CB 0.468 69.377 68.868 0.069 0.000 0.950 200 T HN 0.522 nan 8.240 nan 0.000 0.441 201 H N 3.858 122.973 119.070 0.075 0.000 2.640 201 H HA 0.202 4.758 4.556 -0.001 0.000 0.297 201 H C 0.686 176.052 175.328 0.062 0.000 1.073 201 H CA -0.620 55.483 56.048 0.092 0.000 1.305 201 H CB 1.472 31.235 29.762 0.002 0.000 1.404 201 H HN 0.456 nan 8.280 nan 0.000 0.459 202 M N 2.737 122.421 119.600 0.140 0.000 2.202 202 M HA -0.164 4.316 4.480 -0.001 0.000 0.262 202 M C 2.493 178.830 176.300 0.062 0.000 1.063 202 M CA 1.233 56.584 55.300 0.084 0.000 1.097 202 M CB -0.373 32.264 32.600 0.062 0.000 1.382 202 M HN 0.768 nan 8.290 nan 0.000 0.413 203 C N -1.657 117.684 119.300 0.070 0.000 2.419 203 C HA -0.035 4.424 4.460 -0.001 0.000 0.283 203 C C 2.380 177.310 174.990 -0.101 0.000 1.373 203 C CA 0.507 59.495 59.018 -0.049 0.000 1.781 203 C CB -1.205 26.463 27.740 -0.120 0.000 1.886 203 C HN 0.578 nan 8.230 nan 0.000 0.520 204 M N 0.848 120.441 119.600 -0.013 0.000 2.556 204 M HA 0.232 4.712 4.480 -0.001 0.000 0.264 204 M C 2.154 178.454 176.300 -0.001 0.000 1.163 204 M CA 1.148 56.433 55.300 -0.025 0.000 1.186 204 M CB -0.561 32.037 32.600 -0.003 0.000 1.321 204 M HN 0.169 nan 8.290 nan 0.000 0.485 205 V N 0.573 120.505 119.914 0.029 0.000 2.287 205 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 205 V C 1.858 177.961 176.094 0.015 0.000 1.053 205 V CA 1.576 63.893 62.300 0.028 0.000 1.027 205 V CB -0.640 31.208 31.823 0.041 0.000 0.646 205 V HN 0.465 nan 8.190 nan 0.000 0.447 206 M N -0.026 119.581 119.600 0.012 0.000 2.781 206 M HA 0.132 4.611 4.480 -0.001 0.000 0.208 206 M C 0.448 176.748 176.300 -0.001 0.000 1.231 206 M CA 0.834 56.139 55.300 0.009 0.000 1.029 206 M CB -0.283 32.325 32.600 0.014 0.000 1.753 206 M HN 0.213 nan 8.290 nan 0.000 0.448 207 R N -0.191 120.305 120.500 -0.005 0.000 2.522 207 R HA 0.386 4.726 4.340 -0.001 0.000 0.418 207 R C -0.234 176.063 176.300 -0.005 0.000 0.973 207 R CA -0.424 55.670 56.100 -0.009 0.000 1.096 207 R CB 1.134 31.419 30.300 -0.025 0.000 1.449 207 R HN 0.465 nan 8.270 nan 0.000 0.622 212 M N 3.411 123.028 119.600 0.028 0.000 2.337 212 M HA -0.116 4.364 4.480 -0.001 0.000 0.261 212 M C 1.139 177.458 176.300 0.032 0.000 1.067 212 M CA 2.095 57.414 55.300 0.032 0.000 1.074 212 M CB -0.595 32.021 32.600 0.026 0.000 1.395 212 M HN 0.383 nan 8.290 nan 0.000 0.431 213 N N -2.201 116.516 118.700 0.027 0.000 2.409 213 N HA 0.003 4.743 4.740 -0.001 0.000 0.174 213 N C 0.593 176.120 175.510 0.029 0.000 1.037 213 N CA 0.318 53.383 53.050 0.025 0.000 0.898 213 N CB -0.273 38.225 38.487 0.019 0.000 1.010 213 N HN 0.252 nan 8.380 nan 0.000 0.445 214 S N 0.683 116.401 115.700 0.030 0.000 2.525 214 S HA 0.092 4.562 4.470 -0.001 0.000 0.285 214 S C -0.521 174.108 174.600 0.048 0.000 1.283 214 S CA -0.213 58.005 58.200 0.031 0.000 1.072 214 S CB 0.261 63.475 63.200 0.024 0.000 0.867 214 S HN 0.212 nan 8.310 nan 0.000 0.492 215 K N 2.926 123.353 120.400 0.046 0.000 2.375 215 K HA 0.439 4.758 4.320 -0.001 0.000 0.249 215 K C -0.916 175.719 176.600 0.059 0.000 0.942 215 K CA -0.787 55.539 56.287 0.064 0.000 0.806 215 K CB 2.093 34.626 32.500 0.054 0.000 1.227 215 K HN 0.473 nan 8.250 nan 0.000 0.430 216 T N 1.456 116.063 114.554 0.088 0.000 2.794 216 T HA 0.388 4.738 4.350 -0.001 0.000 0.280 216 T C -0.710 174.030 174.700 0.067 0.000 0.987 216 T CA -0.620 61.518 62.100 0.065 0.000 0.993 216 T CB 1.140 70.053 68.868 0.075 0.000 0.939 216 T HN 0.150 nan 8.240 nan 0.000 0.449 217 V N 4.090 124.032 119.914 0.047 0.000 2.487 217 V HA 0.695 4.815 4.120 -0.001 0.000 0.298 217 V C 0.310 176.432 176.094 0.047 0.000 1.028 217 V CA -0.846 61.486 62.300 0.052 0.000 0.860 217 V CB 1.762 33.613 31.823 0.047 0.000 0.991 217 V HN 1.117 nan 8.190 nan 0.000 0.427 218 T N 0.823 115.411 114.554 0.056 0.000 2.916 218 T HA 0.912 5.262 4.350 -0.001 0.000 0.292 218 T C -0.390 174.351 174.700 0.068 0.000 1.064 218 T CA -0.613 61.517 62.100 0.051 0.000 1.011 218 T CB 2.086 70.980 68.868 0.042 0.000 1.152 218 T HN 0.965 nan 8.240 nan 0.000 0.510 219 S N -0.212 115.529 115.700 0.067 0.000 2.565 219 S HA 0.739 5.209 4.470 -0.001 0.000 0.269 219 S C -1.296 173.345 174.600 0.068 0.000 1.153 219 S CA -0.859 57.397 58.200 0.092 0.000 0.835 219 S CB 1.761 65.037 63.200 0.125 0.000 1.122 219 S HN 0.904 nan 8.310 nan 0.000 0.462 220 T N 3.234 117.827 114.554 0.064 0.000 3.011 220 T HA 0.537 4.886 4.350 -0.001 0.000 0.303 220 T C -1.127 173.585 174.700 0.020 0.000 0.997 220 T CA -0.584 61.532 62.100 0.026 0.000 1.007 220 T CB 1.115 69.974 68.868 -0.015 0.000 1.017 220 T HN 0.643 nan 8.240 nan 0.000 0.443 221 M N 4.719 124.345 119.600 0.043 0.000 2.125 221 M HA 0.533 5.012 4.480 -0.001 0.000 0.321 221 M C -0.989 175.338 176.300 0.044 0.000 0.983 221 M CA -0.495 54.845 55.300 0.067 0.000 0.934 221 M CB 1.174 33.875 32.600 0.168 0.000 1.542 221 M HN 0.434 nan 8.290 nan 0.000 0.424 222 L N 1.179 122.401 121.223 -0.001 0.000 2.333 222 L HA 0.939 5.278 4.340 -0.001 0.000 0.269 222 L C 1.058 177.967 176.870 0.065 0.000 1.010 222 L CA -0.622 54.223 54.840 0.008 0.000 0.818 222 L CB 1.840 43.870 42.059 -0.048 0.000 1.306 222 L HN 0.924 nan 8.230 nan 0.000 0.430 223 G N 0.898 109.734 108.800 0.061 0.000 2.550 223 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.277 223 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.277 223 G C 0.857 175.826 174.900 0.115 0.000 1.190 223 G CA 0.676 45.825 45.100 0.082 0.000 0.971 223 G HN 1.009 nan 8.290 nan 0.000 0.559 224 V N -2.292 117.703 119.914 0.135 0.000 2.594 224 V HA 0.051 4.170 4.120 -0.001 0.000 0.253 224 V C 2.493 178.635 176.094 0.081 0.000 1.069 224 V CA 2.867 65.216 62.300 0.081 0.000 1.082 224 V CB -0.940 30.901 31.823 0.031 0.000 0.680 224 V HN 0.639 nan 8.190 nan 0.000 0.469 225 F N 0.745 120.679 119.950 -0.026 0.000 2.269 225 F HA 0.001 4.528 4.527 -0.000 0.000 0.301 225 F C 2.755 178.557 175.800 0.003 0.000 1.082 225 F CA 2.044 60.029 58.000 -0.026 0.000 1.360 225 F CB -0.126 38.828 39.000 -0.077 0.000 1.041 225 F HN 0.114 nan 8.300 nan 0.000 0.512 226 R N 0.283 120.889 120.500 0.177 0.000 2.075 226 R HA -0.050 4.289 4.340 -0.001 0.000 0.220 226 R C 1.880 178.218 176.300 0.063 0.000 1.118 226 R CA 1.035 57.198 56.100 0.105 0.000 0.986 226 R CB -0.039 30.308 30.300 0.077 0.000 0.884 226 R HN 0.043 nan 8.270 nan 0.000 0.439 227 E N 0.700 120.930 120.200 0.050 0.000 2.216 227 E HA -0.069 4.281 4.350 -0.001 0.000 0.192 227 E C -0.291 176.314 176.600 0.010 0.000 0.988 227 E CA 0.605 57.021 56.400 0.026 0.000 0.834 227 E CB -0.077 29.637 29.700 0.023 0.000 0.772 227 E HN 0.260 nan 8.360 nan 0.000 0.479 228 D N 1.260 121.657 120.400 -0.004 0.000 2.427 228 D HA 0.085 4.725 4.640 -0.001 0.000 0.226 228 D C -1.625 174.652 176.300 -0.039 0.000 1.076 228 D CA -2.491 51.491 54.000 -0.029 0.000 0.849 228 D CB 1.488 42.255 40.800 -0.054 0.000 1.052 228 D HN -0.206 nan 8.370 nan 0.000 0.515 229 P HA -0.190 nan 4.420 nan 0.000 0.219 229 P C 0.866 178.147 177.300 -0.031 0.000 1.146 229 P CA 0.901 63.992 63.100 -0.014 0.000 0.808 229 P CB 0.459 32.156 31.700 -0.006 0.000 0.779 230 K N -0.432 119.940 120.400 -0.046 0.000 2.057 230 K HA -0.023 4.296 4.320 -0.001 0.000 0.206 230 K C 2.177 178.723 176.600 -0.090 0.000 1.050 230 K CA 1.371 57.625 56.287 -0.055 0.000 0.935 230 K CB -1.279 31.189 32.500 -0.052 0.000 0.715 230 K HN 0.175 nan 8.250 nan 0.000 0.439 231 T N 1.418 115.882 114.554 -0.150 0.000 2.777 231 T HA -0.124 4.226 4.350 -0.001 0.000 0.266 231 T C 1.983 176.509 174.700 -0.289 0.000 1.040 231 T CA 1.113 63.039 62.100 -0.291 0.000 1.141 231 T CB -0.083 68.513 68.868 -0.454 0.000 0.868 231 T HN 0.276 nan 8.240 nan 0.000 0.444 232 R N 0.947 121.348 120.500 -0.165 0.000 2.083 232 R HA -0.136 4.204 4.340 -0.001 0.000 0.237 232 R C 2.314 178.662 176.300 0.080 0.000 1.137 232 R CA 1.760 57.874 56.100 0.023 0.000 0.951 232 R CB -0.131 30.208 30.300 0.066 0.000 0.851 232 R HN 0.477 nan 8.270 nan 0.000 0.434 233 E N 0.005 120.215 120.200 0.015 0.000 2.031 233 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 233 E C 1.932 178.535 176.600 0.005 0.000 0.994 233 E CA 1.699 58.103 56.400 0.008 0.000 0.800 233 E CB -0.065 29.629 29.700 -0.010 0.000 0.752 233 E HN 0.429 nan 8.360 nan 0.000 0.447 234 E N 0.082 120.280 120.200 -0.005 0.000 2.058 234 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 234 E C 1.904 178.542 176.600 0.065 0.000 0.997 234 E CA 1.182 57.584 56.400 0.003 0.000 0.801 234 E CB -0.194 29.491 29.700 -0.025 0.000 0.746 234 E HN 0.210 nan 8.360 nan 0.000 0.450 235 F N 1.488 121.397 119.950 -0.068 0.000 2.069 235 F HA -0.181 4.346 4.527 -0.001 0.000 0.298 235 F C 1.898 177.714 175.800 0.027 0.000 1.113 235 F CA 1.569 59.583 58.000 0.023 0.000 1.214 235 F CB -0.537 38.546 39.000 0.139 0.000 0.978 235 F HN 0.034 nan 8.300 nan 0.000 0.474 236 L N -0.654 120.468 121.223 -0.168 0.000 2.191 236 L HA -0.223 4.117 4.340 -0.001 0.000 0.212 236 L C 2.313 179.054 176.870 -0.214 0.000 1.103 236 L CA 1.628 56.295 54.840 -0.288 0.000 0.769 236 L CB -1.131 40.860 42.059 -0.114 0.000 0.908 236 L HN 0.206 nan 8.230 nan 0.000 0.438 237 T N -0.134 114.349 114.554 -0.120 0.000 2.770 237 T HA -0.087 4.262 4.350 -0.001 0.000 0.263 237 T C 1.697 176.335 174.700 -0.104 0.000 1.039 237 T CA 0.833 62.879 62.100 -0.090 0.000 1.142 237 T CB -0.029 68.810 68.868 -0.048 0.000 0.868 237 T HN 0.024 nan 8.240 nan 0.000 0.435 238 L N 1.436 122.606 121.223 -0.088 0.000 2.551 238 L HA 0.183 4.523 4.340 -0.001 0.000 0.228 238 L C 1.918 178.711 176.870 -0.129 0.000 1.153 238 L CA 1.052 55.852 54.840 -0.067 0.000 0.851 238 L CB -0.851 41.214 42.059 0.011 0.000 0.959 238 L HN 0.487 nan 8.230 nan 0.000 0.451 239 I N -5.208 115.206 120.570 -0.260 0.000 3.883 239 I HA 0.173 4.343 4.170 -0.001 0.000 0.305 239 I C 1.177 177.075 176.117 -0.364 0.000 1.247 239 I CA -0.116 60.960 61.300 -0.373 0.000 1.350 239 I CB -0.012 37.610 38.000 -0.631 0.000 1.194 239 I HN -0.189 nan 8.210 nan 0.000 0.441 240 R N 3.655 123.983 120.500 -0.286 0.000 4.164 240 R HA 0.289 4.628 4.340 -0.001 0.000 0.195 240 R C -0.137 176.083 176.300 -0.135 0.000 1.712 240 R CA 0.129 56.107 56.100 -0.204 0.000 1.457 240 R CB -0.516 29.689 30.300 -0.159 0.000 1.387 240 R HN 0.632 nan 8.270 nan 0.000 0.785 241 S N 0.000 115.623 115.700 -0.128 0.000 2.498 241 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 241 S CA 0.000 58.152 58.200 -0.079 0.000 1.107 241 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517