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 1h6f_1_B DATA FIRST_RESID 100 DATA SEQUENCE KDDPKVHLEA KELWDQFHKR GTEMVITKSG RRMFPPFKVR CSGLDKKAKY DATA SEQUENCE ILLMDIIAAD DCRYKFHNSR WMVAGKADPE MPKRMYIHPD SPATGEQWMS DATA SEQUENCE KVVTFHKLKL TNNISDKHGF TILNSMHKYQ PRFHIVRAND ILKLPYSTFR DATA SEQUENCE TYLFPETEFI AVTAYQNDKI TQLKIDNNPF AKGFRD 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 100 K HA 0.000 nan 4.320 nan 0.000 0.191 100 K C 0.000 176.650 176.600 0.083 0.000 0.988 100 K CA 0.000 56.324 56.287 0.061 0.000 0.838 100 K CB 0.000 32.529 32.500 0.048 0.000 1.064 101 D N 0.999 121.467 120.400 0.113 0.000 2.539 101 D HA 0.415 5.055 4.640 0.000 0.000 0.276 101 D C -0.657 175.706 176.300 0.105 0.000 1.206 101 D CA -0.118 53.959 54.000 0.129 0.000 1.081 101 D CB 0.881 41.804 40.800 0.204 0.000 1.142 101 D HN 0.352 nan 8.370 nan 0.000 0.595 102 D N -1.234 119.225 120.400 0.099 0.000 3.250 102 D HA 0.271 4.911 4.640 0.000 0.000 0.252 102 D C -2.851 173.499 176.300 0.084 0.000 1.342 102 D CA -1.280 52.773 54.000 0.088 0.000 0.807 102 D CB 0.323 41.162 40.800 0.066 0.000 1.449 102 D HN 0.047 nan 8.370 nan 0.000 0.610 103 P HA 0.252 nan 4.420 nan 0.000 0.268 103 P C -0.773 176.573 177.300 0.076 0.000 1.205 103 P CA -0.213 62.925 63.100 0.064 0.000 0.771 103 P CB 0.678 32.424 31.700 0.077 0.000 0.858 104 K N 2.304 122.707 120.400 0.006 0.000 2.426 104 K HA 0.517 4.837 4.320 0.000 0.000 0.254 104 K C -1.792 174.780 176.600 -0.047 0.000 0.936 104 K CA -0.747 55.554 56.287 0.025 0.000 0.801 104 K CB 1.093 33.611 32.500 0.029 0.000 1.139 104 K HN 0.127 nan 8.250 nan 0.000 0.424 105 V N 5.146 125.040 119.914 -0.033 0.000 2.409 105 V HA 0.343 4.463 4.120 0.000 0.000 0.291 105 V C -0.707 175.491 176.094 0.173 0.000 1.020 105 V CA -0.782 61.489 62.300 -0.048 0.000 0.848 105 V CB 1.188 32.868 31.823 -0.239 0.000 0.990 105 V HN 0.843 nan 8.190 nan 0.000 0.430 106 H N 5.346 124.366 119.070 -0.084 0.000 2.476 106 H HA 0.466 5.022 4.556 0.000 0.000 0.328 106 H C -1.067 174.047 175.328 -0.356 0.000 1.073 106 H CA -0.911 55.071 56.048 -0.110 0.000 1.229 106 H CB 1.987 31.686 29.762 -0.106 0.000 1.432 106 H HN 0.567 nan 8.280 nan 0.000 0.477 107 L N 5.709 126.351 121.223 -0.969 0.000 2.313 107 L HA 0.149 4.489 4.340 0.000 0.000 0.282 107 L C 0.113 176.458 176.870 -0.874 0.000 1.092 107 L CA -0.111 54.047 54.840 -1.137 0.000 0.831 107 L CB 0.525 41.829 42.059 -1.258 0.000 1.159 107 L HN 0.618 nan 8.230 nan 0.000 0.442 108 E N 4.560 124.429 120.200 -0.552 0.000 2.392 108 E HA 0.266 4.616 4.350 0.000 0.000 0.259 108 E C 0.722 177.240 176.600 -0.137 0.000 1.108 108 E CA 0.587 56.834 56.400 -0.255 0.000 0.916 108 E CB 0.873 30.474 29.700 -0.164 0.000 0.989 108 E HN 0.861 nan 8.360 nan 0.000 0.432 109 A N 2.227 125.013 122.820 -0.057 0.000 2.704 109 A HA -0.299 4.021 4.320 0.000 0.000 0.299 109 A C 1.448 179.080 177.584 0.080 0.000 1.507 109 A CA 1.699 53.728 52.037 -0.012 0.000 0.776 109 A CB -1.691 17.264 19.000 -0.075 0.000 1.027 109 A HN 0.678 nan 8.150 nan 0.000 0.475 110 K N -0.499 119.926 120.400 0.041 0.000 2.147 110 K HA -0.208 4.112 4.320 0.000 0.000 0.205 110 K C 1.555 178.237 176.600 0.137 0.000 1.049 110 K CA 1.871 58.214 56.287 0.094 0.000 0.936 110 K CB -0.099 32.378 32.500 -0.038 0.000 0.722 110 K HN 0.621 nan 8.250 nan 0.000 0.446 111 E N 0.864 121.114 120.200 0.082 0.000 2.110 111 E HA -0.193 4.158 4.350 0.000 0.000 0.193 111 E C 1.713 178.367 176.600 0.090 0.000 0.988 111 E CA 0.880 57.327 56.400 0.078 0.000 0.804 111 E CB -0.215 29.513 29.700 0.046 0.000 0.745 111 E HN 0.219 nan 8.360 nan 0.000 0.458 112 L N -0.976 120.289 121.223 0.071 0.000 2.072 112 L HA -0.012 4.328 4.340 0.000 0.000 0.205 112 L C 1.731 178.709 176.870 0.180 0.000 1.079 112 L CA 1.586 56.464 54.840 0.063 0.000 0.752 112 L CB -0.569 41.476 42.059 -0.022 0.000 0.906 112 L HN 0.196 nan 8.230 nan 0.000 0.436 113 W N 0.343 121.708 121.300 0.109 0.000 2.342 113 W HA -0.210 4.450 4.660 0.000 0.000 0.297 113 W C 2.276 178.905 176.519 0.183 0.000 1.213 113 W CA 1.151 58.573 57.345 0.127 0.000 1.251 113 W CB -0.225 29.224 29.460 -0.018 0.000 1.136 113 W HN 0.201 nan 8.180 nan 0.000 0.526 114 D N -0.527 120.088 120.400 0.358 0.000 2.144 114 D HA -0.181 4.459 4.640 0.000 0.000 0.199 114 D C 2.086 178.530 176.300 0.241 0.000 0.984 114 D CA 1.108 55.279 54.000 0.285 0.000 0.834 114 D CB -0.537 40.373 40.800 0.184 0.000 0.955 114 D HN 0.243 nan 8.370 nan 0.000 0.465 115 Q N -0.281 119.613 119.800 0.157 0.000 2.084 115 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 115 Q C 2.302 178.312 176.000 0.017 0.000 0.978 115 Q CA 0.779 56.598 55.803 0.026 0.000 0.844 115 Q CB -0.477 28.200 28.738 -0.102 0.000 0.898 115 Q HN 0.385 nan 8.270 nan 0.000 0.426 116 F N 0.044 120.064 119.950 0.117 0.000 2.113 116 F HA -0.167 4.360 4.527 0.000 0.000 0.297 116 F C 2.529 178.460 175.800 0.219 0.000 1.103 116 F CA 1.376 59.454 58.000 0.130 0.000 1.248 116 F CB -0.470 38.593 39.000 0.106 0.000 0.999 116 F HN 0.315 nan 8.300 nan 0.000 0.475 117 H N 0.487 119.779 119.070 0.369 0.000 2.387 117 H HA -0.186 4.370 4.556 0.000 0.000 0.299 117 H C 2.385 177.826 175.328 0.188 0.000 1.099 117 H CA 1.313 57.526 56.048 0.275 0.000 1.315 117 H CB 0.037 29.950 29.762 0.252 0.000 1.380 117 H HN 0.023 nan 8.280 nan 0.000 0.513 118 K N 0.864 121.339 120.400 0.125 0.000 2.280 118 K HA -0.109 4.211 4.320 0.000 0.000 0.202 118 K C 1.505 178.126 176.600 0.035 0.000 1.047 118 K CA 0.773 57.075 56.287 0.025 0.000 0.942 118 K CB 0.074 32.607 32.500 0.055 0.000 0.739 118 K HN 0.291 nan 8.250 nan 0.000 0.457 119 R N -0.694 119.857 120.500 0.085 0.000 2.334 119 R HA 0.117 4.458 4.340 0.000 0.000 0.212 119 R C 0.203 176.619 176.300 0.193 0.000 0.897 119 R CA 0.685 56.851 56.100 0.111 0.000 1.056 119 R CB 0.240 30.584 30.300 0.074 0.000 1.046 119 R HN 0.310 nan 8.270 nan 0.000 0.513 120 G N 2.221 111.131 108.800 0.184 0.000 2.830 120 G HA2 -0.203 3.757 3.960 0.000 0.000 0.298 120 G HA3 -0.203 3.757 3.960 0.000 0.000 0.298 120 G C -0.287 174.775 174.900 0.271 0.000 1.031 120 G CA -0.247 44.982 45.100 0.216 0.000 1.179 120 G HN 0.063 nan 8.290 nan 0.000 0.527 121 T N 1.911 116.648 114.554 0.306 0.000 2.946 121 T HA 0.400 4.750 4.350 0.000 0.000 0.311 121 T C 0.493 175.363 174.700 0.284 0.000 1.063 121 T CA 0.576 62.888 62.100 0.353 0.000 1.139 121 T CB 1.225 70.353 68.868 0.433 0.000 0.994 121 T HN 0.599 nan 8.240 nan 0.000 0.547 122 E N 1.793 122.161 120.200 0.281 0.000 2.288 122 E HA 0.491 4.841 4.350 0.000 0.000 0.268 122 E C -0.758 175.986 176.600 0.239 0.000 0.885 122 E CA -0.925 55.659 56.400 0.306 0.000 0.767 122 E CB 1.574 31.533 29.700 0.433 0.000 1.220 122 E HN 0.323 nan 8.360 nan 0.000 0.427 123 M N 2.173 121.862 119.600 0.147 0.000 2.259 123 M HA 0.320 4.800 4.480 0.000 0.000 0.304 123 M C -0.672 175.624 176.300 -0.008 0.000 1.019 123 M CA -0.937 54.321 55.300 -0.069 0.000 0.922 123 M CB 1.712 33.938 32.600 -0.623 0.000 1.600 123 M HN 0.274 nan 8.290 nan 0.000 0.433 124 V N 4.986 124.848 119.914 -0.086 0.000 2.715 124 V HA 0.273 4.393 4.120 0.000 0.000 0.299 124 V C -0.043 175.986 176.094 -0.108 0.000 1.054 124 V CA -0.308 61.887 62.300 -0.176 0.000 1.077 124 V CB 0.978 32.605 31.823 -0.327 0.000 0.972 124 V HN 0.759 nan 8.190 nan 0.000 0.484 125 I N 2.506 123.032 120.570 -0.072 0.000 2.689 125 I HA 0.941 5.111 4.170 0.000 0.000 0.299 125 I C -0.123 175.959 176.117 -0.058 0.000 1.059 125 I CA -0.463 60.804 61.300 -0.055 0.000 1.055 125 I CB 2.083 40.082 38.000 -0.002 0.000 1.243 125 I HN 0.693 nan 8.210 nan 0.000 0.425 126 T N 0.673 115.187 114.554 -0.067 0.000 2.864 126 T HA 0.438 4.788 4.350 0.000 0.000 0.299 126 T C 0.492 175.179 174.700 -0.021 0.000 1.166 126 T CA -0.677 61.392 62.100 -0.050 0.000 1.007 126 T CB 1.728 70.550 68.868 -0.076 0.000 1.219 126 T HN 0.903 nan 8.240 nan 0.000 0.506 127 K N 0.581 120.985 120.400 0.007 0.000 2.063 127 K HA -0.132 4.188 4.320 0.000 0.000 0.208 127 K C 2.211 178.856 176.600 0.075 0.000 1.048 127 K CA 2.053 58.371 56.287 0.052 0.000 0.928 127 K CB -0.491 32.040 32.500 0.052 0.000 0.713 127 K HN 0.675 nan 8.250 nan 0.000 0.442 128 S N -0.724 114.985 115.700 0.015 0.000 2.522 128 S HA 0.119 4.590 4.470 0.000 0.000 0.227 128 S C 0.563 175.086 174.600 -0.128 0.000 0.986 128 S CA 0.307 58.508 58.200 0.002 0.000 0.929 128 S CB -0.120 63.065 63.200 -0.025 0.000 0.769 128 S HN 0.562 nan 8.310 nan 0.000 0.529 129 G N 0.366 109.012 108.800 -0.256 0.000 3.225 129 G HA2 0.104 4.064 3.960 0.000 0.000 0.686 129 G HA3 0.104 4.064 3.960 0.000 0.000 0.686 129 G C -1.003 173.635 174.900 -0.437 0.000 1.105 129 G CA -0.917 43.805 45.100 -0.629 0.000 0.831 129 G HN 0.550 nan 8.290 nan 0.000 0.578 130 R N 1.209 121.502 120.500 -0.344 0.000 2.599 130 R HA 0.671 5.011 4.340 0.000 0.000 0.295 130 R C 0.815 176.986 176.300 -0.215 0.000 0.963 130 R CA -0.917 55.041 56.100 -0.237 0.000 0.883 130 R CB 0.990 31.189 30.300 -0.169 0.000 1.171 130 R HN 0.682 nan 8.270 nan 0.000 0.450 131 R N 3.141 123.538 120.500 -0.172 0.000 2.694 131 R HA 0.219 4.559 4.340 0.000 0.000 0.268 131 R C 0.020 176.267 176.300 -0.087 0.000 1.061 131 R CA -0.035 55.995 56.100 -0.116 0.000 1.133 131 R CB 0.619 30.885 30.300 -0.056 0.000 1.020 131 R HN 0.497 nan 8.270 nan 0.000 0.475 132 M N 1.976 121.526 119.600 -0.083 0.000 2.250 132 M HA 0.248 4.728 4.480 0.000 0.000 0.344 132 M C -0.744 175.513 176.300 -0.070 0.000 1.150 132 M CA 0.273 55.498 55.300 -0.125 0.000 1.147 132 M CB 0.676 33.206 32.600 -0.117 0.000 1.498 132 M HN 0.398 nan 8.290 nan 0.000 0.461 133 F N 4.219 124.013 119.950 -0.261 0.000 2.607 133 F HA 0.525 5.052 4.527 0.000 0.000 0.322 133 F C -2.599 172.762 175.800 -0.733 0.000 1.176 133 F CA -2.103 55.694 58.000 -0.338 0.000 0.977 133 F CB 1.546 40.430 39.000 -0.193 0.000 1.242 133 F HN 0.297 nan 8.300 nan 0.000 0.465 134 P HA 0.220 nan 4.420 nan 0.000 0.272 134 P C -2.676 174.110 177.300 -0.857 0.000 1.223 134 P CA -1.003 60.967 63.100 -1.883 0.000 0.784 134 P CB 0.145 30.623 31.700 -2.037 0.000 0.923 135 P HA 0.113 nan 4.420 nan 0.000 0.274 135 P C -0.845 176.603 177.300 0.246 0.000 1.231 135 P CA -0.142 62.953 63.100 -0.009 0.000 0.790 135 P CB 0.427 32.165 31.700 0.063 0.000 0.951 136 F N 3.423 123.515 119.950 0.238 0.000 2.438 136 F HA 0.270 4.797 4.527 0.000 0.000 0.360 136 F C 0.298 176.209 175.800 0.185 0.000 1.118 136 F CA 0.181 58.319 58.000 0.230 0.000 1.164 136 F CB 0.372 39.444 39.000 0.119 0.000 1.131 136 F HN 0.109 nan 8.300 nan 0.000 0.527 137 K N 6.068 126.299 120.400 -0.281 0.000 2.427 137 K HA 0.698 5.019 4.320 0.000 0.000 0.252 137 K C -1.318 174.967 176.600 -0.524 0.000 0.931 137 K CA -1.026 55.125 56.287 -0.227 0.000 0.793 137 K CB 2.666 35.102 32.500 -0.107 0.000 1.211 137 K HN 0.420 nan 8.250 nan 0.000 0.426 138 V N -1.098 118.549 119.914 -0.445 0.000 3.160 138 V HA 0.649 4.769 4.120 0.000 0.000 0.310 138 V C -1.054 174.847 176.094 -0.321 0.000 1.181 138 V CA -1.228 60.751 62.300 -0.535 0.000 1.047 138 V CB 2.166 33.502 31.823 -0.812 0.000 1.068 138 V HN 0.719 nan 8.190 nan 0.000 0.441 139 R N 0.091 120.453 120.500 -0.230 0.000 2.599 139 R HA 0.769 5.109 4.340 0.000 0.000 0.295 139 R C -1.518 174.700 176.300 -0.136 0.000 0.963 139 R CA -0.366 55.658 56.100 -0.127 0.000 0.883 139 R CB 1.935 32.212 30.300 -0.038 0.000 1.171 139 R HN 0.928 nan 8.270 nan 0.000 0.450 140 C N 1.570 120.796 119.300 -0.124 0.000 2.376 140 C HA 0.698 5.158 4.460 0.000 0.000 0.335 140 C C 0.264 175.209 174.990 -0.075 0.000 1.229 140 C CA -0.468 58.480 59.018 -0.116 0.000 1.867 140 C CB 1.246 28.906 27.740 -0.134 0.000 2.319 140 C HN 0.926 nan 8.230 nan 0.000 0.515 141 S N 0.328 115.988 115.700 -0.067 0.000 2.661 141 S HA 0.818 5.288 4.470 0.000 0.000 0.285 141 S C 0.354 174.933 174.600 -0.035 0.000 1.138 141 S CA 0.211 58.385 58.200 -0.043 0.000 0.855 141 S CB 1.298 64.477 63.200 -0.036 0.000 1.136 141 S HN 2.246 nan 8.310 nan 0.000 0.484 142 G N -0.151 108.642 108.800 -0.012 0.000 2.162 142 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 142 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 142 G C -0.111 174.796 174.900 0.012 0.000 0.976 142 G CA 0.492 45.597 45.100 0.009 0.000 0.655 142 G HN 0.751 nan 8.290 nan 0.000 0.533 143 L N 0.075 121.281 121.223 -0.030 0.000 2.439 143 L HA 0.470 4.810 4.340 0.000 0.000 0.259 143 L C 0.712 177.647 176.870 0.108 0.000 1.129 143 L CA -0.649 54.165 54.840 -0.044 0.000 0.803 143 L CB 0.643 42.516 42.059 -0.311 0.000 1.161 143 L HN 0.247 nan 8.230 nan 0.000 0.462 144 D N 0.088 120.656 120.400 0.281 0.000 2.383 144 D HA 0.044 4.684 4.640 0.000 0.000 0.252 144 D C 0.821 177.263 176.300 0.237 0.000 1.166 144 D CA -0.113 54.029 54.000 0.237 0.000 0.879 144 D CB 0.953 41.895 40.800 0.236 0.000 1.164 144 D HN 0.352 nan 8.370 nan 0.000 0.462 145 K N 2.452 122.937 120.400 0.141 0.000 2.103 145 K HA -0.159 4.162 4.320 0.000 0.000 0.207 145 K C 1.393 178.068 176.600 0.125 0.000 1.048 145 K CA 1.206 57.563 56.287 0.117 0.000 0.930 145 K CB 0.103 32.646 32.500 0.071 0.000 0.716 145 K HN 0.441 nan 8.250 nan 0.000 0.444 146 K N 0.352 120.819 120.400 0.112 0.000 2.284 146 K HA 0.135 4.456 4.320 0.000 0.000 0.198 146 K C 0.768 177.425 176.600 0.095 0.000 1.048 146 K CA 0.091 56.429 56.287 0.085 0.000 0.987 146 K CB 0.277 32.809 32.500 0.053 0.000 0.800 146 K HN 0.039 nan 8.250 nan 0.000 0.486 147 A N 2.360 125.250 122.820 0.116 0.000 2.520 147 A HA 0.042 4.362 4.320 0.000 0.000 0.235 147 A C -0.092 177.539 177.584 0.079 0.000 1.065 147 A CA 0.121 52.173 52.037 0.026 0.000 0.764 147 A CB 0.241 19.181 19.000 -0.100 0.000 1.002 147 A HN -0.021 nan 8.150 nan 0.000 0.502 148 K N 0.870 121.255 120.400 -0.025 0.000 2.205 148 K HA 0.477 4.797 4.320 0.000 0.000 0.279 148 K C -1.420 175.195 176.600 0.024 0.000 1.027 148 K CA 0.253 56.590 56.287 0.084 0.000 0.932 148 K CB 0.906 33.434 32.500 0.047 0.000 1.032 148 K HN 0.613 nan 8.250 nan 0.000 0.466 149 Y N 0.901 121.374 120.300 0.288 0.000 2.545 149 Y HA 0.492 5.042 4.550 0.000 0.000 0.348 149 Y C 0.197 176.312 175.900 0.357 0.000 1.002 149 Y CA -0.893 57.358 58.100 0.251 0.000 1.039 149 Y CB 1.708 40.271 38.460 0.171 0.000 1.271 149 Y HN 0.306 nan 8.280 nan 0.000 0.467 150 I N 3.827 124.575 120.570 0.297 0.000 2.406 150 I HA 0.399 4.569 4.170 0.000 0.000 0.290 150 I C -1.042 175.073 176.117 -0.003 0.000 0.999 150 I CA -0.621 60.814 61.300 0.224 0.000 1.124 150 I CB 1.378 39.444 38.000 0.110 0.000 1.289 150 I HN 0.312 nan 8.210 nan 0.000 0.441 151 L N 7.044 128.222 121.223 -0.076 0.000 2.329 151 L HA 0.664 5.004 4.340 0.000 0.000 0.279 151 L C -0.874 176.094 176.870 0.163 0.000 1.014 151 L CA -0.736 53.973 54.840 -0.217 0.000 0.814 151 L CB 1.801 43.497 42.059 -0.606 0.000 1.257 151 L HN 0.419 nan 8.230 nan 0.000 0.424 152 L N 2.894 124.190 121.223 0.122 0.000 2.403 152 L HA 0.711 5.051 4.340 0.000 0.000 0.253 152 L C -0.601 176.342 176.870 0.120 0.000 1.045 152 L CA -0.409 54.606 54.840 0.292 0.000 0.845 152 L CB 2.132 44.335 42.059 0.239 0.000 1.447 152 L HN 0.610 nan 8.230 nan 0.000 0.411 153 M N 1.384 121.011 119.600 0.045 0.000 2.465 153 M HA 0.661 5.141 4.480 0.000 0.000 0.284 153 M C -2.496 173.855 176.300 0.085 0.000 1.212 153 M CA -0.243 54.931 55.300 -0.211 0.000 0.910 153 M CB 2.539 34.487 32.600 -1.088 0.000 1.725 153 M HN 0.796 nan 8.290 nan 0.000 0.477 154 D N 3.301 123.739 120.400 0.062 0.000 2.626 154 D HA 0.538 5.178 4.640 0.000 0.000 0.278 154 D C -1.606 174.702 176.300 0.014 0.000 1.211 154 D CA -0.460 53.614 54.000 0.124 0.000 0.903 154 D CB 1.502 42.392 40.800 0.151 0.000 1.408 154 D HN 0.542 nan 8.370 nan 0.000 0.454 155 I N 0.758 121.350 120.570 0.037 0.000 2.466 155 I HA 0.456 4.626 4.170 0.000 0.000 0.289 155 I C -0.090 176.050 176.117 0.038 0.000 1.026 155 I CA -0.778 60.526 61.300 0.007 0.000 1.078 155 I CB 1.177 39.185 38.000 0.013 0.000 1.249 155 I HN 0.581 nan 8.210 nan 0.000 0.429 156 I N 2.056 122.663 120.570 0.062 0.000 3.002 156 I HA 0.891 5.062 4.170 0.000 0.000 0.310 156 I C 0.312 176.534 176.117 0.175 0.000 1.087 156 I CA -0.953 60.409 61.300 0.105 0.000 1.017 156 I CB 1.984 40.007 38.000 0.039 0.000 1.226 156 I HN 0.541 nan 8.210 nan 0.000 0.443 157 A N 2.511 125.420 122.820 0.148 0.000 2.511 157 A HA 0.532 4.852 4.320 0.000 0.000 0.242 157 A C 1.091 178.612 177.584 -0.106 0.000 1.069 157 A CA 0.284 52.287 52.037 -0.056 0.000 0.763 157 A CB 0.226 19.200 19.000 -0.044 0.000 1.001 157 A HN 1.170 nan 8.150 nan 0.000 0.498 158 A N 1.898 124.594 122.820 -0.207 0.000 2.178 158 A HA 0.411 4.731 4.320 0.000 0.000 0.211 158 A C 0.473 178.004 177.584 -0.088 0.000 1.157 158 A CA 1.308 53.262 52.037 -0.139 0.000 0.780 158 A CB -0.383 18.510 19.000 -0.178 0.000 0.828 158 A HN 1.083 nan 8.150 nan 0.000 0.476 159 D N -3.334 117.012 120.400 -0.089 0.000 2.827 159 D HA 0.123 4.763 4.640 0.000 0.000 0.336 159 D C -1.649 174.624 176.300 -0.046 0.000 1.374 159 D CA -0.575 53.398 54.000 -0.045 0.000 0.794 159 D CB -0.309 40.486 40.800 -0.008 0.000 1.364 159 D HN -0.159 nan 8.370 nan 0.000 0.464 160 D N -0.190 120.186 120.400 -0.039 0.000 3.035 160 D HA 0.323 4.963 4.640 0.000 0.000 0.290 160 D C -0.476 175.779 176.300 -0.075 0.000 1.360 160 D CA 0.032 54.012 54.000 -0.034 0.000 0.862 160 D CB -0.058 40.728 40.800 -0.023 0.000 1.078 160 D HN 0.303 nan 8.370 nan 0.000 0.487 161 C N 0.233 119.456 119.300 -0.129 0.000 2.667 161 C HA 0.594 5.054 4.460 0.000 0.000 0.323 161 C C 0.441 175.161 174.990 -0.451 0.000 1.214 161 C CA -1.047 57.794 59.018 -0.295 0.000 1.721 161 C CB 2.281 29.738 27.740 -0.471 0.000 2.275 161 C HN 0.318 nan 8.230 nan 0.000 0.491 162 R N 0.585 120.773 120.500 -0.520 0.000 2.589 162 R HA 0.636 4.977 4.340 0.000 0.000 0.293 162 R C -1.736 174.310 176.300 -0.423 0.000 0.963 162 R CA -0.210 55.560 56.100 -0.551 0.000 0.905 162 R CB 0.790 30.891 30.300 -0.331 0.000 1.144 162 R HN 0.775 nan 8.270 nan 0.000 0.459 163 Y N 1.786 122.036 120.300 -0.082 0.000 2.567 163 Y HA 0.497 5.047 4.550 0.000 0.000 0.333 163 Y C -0.264 175.840 175.900 0.341 0.000 1.106 163 Y CA -0.725 57.472 58.100 0.162 0.000 1.157 163 Y CB 1.998 40.565 38.460 0.179 0.000 1.277 163 Y HN 0.435 nan 8.280 nan 0.000 0.490 164 K N 0.885 121.657 120.400 0.620 0.000 2.498 164 K HA 0.421 4.741 4.320 0.000 0.000 0.254 164 K C -2.157 174.713 176.600 0.450 0.000 0.933 164 K CA -0.556 55.999 56.287 0.447 0.000 0.806 164 K CB 1.317 33.929 32.500 0.186 0.000 1.301 164 K HN 0.523 nan 8.250 nan 0.000 0.432 165 F N 6.140 126.022 119.950 -0.113 0.000 2.361 165 F HA 0.422 4.949 4.527 0.000 0.000 0.364 165 F C -0.665 175.064 175.800 -0.119 0.000 1.120 165 F CA -0.190 57.504 58.000 -0.510 0.000 1.102 165 F CB 0.517 38.798 39.000 -1.197 0.000 1.183 165 F HN 0.560 nan 8.300 nan 0.000 0.476 166 H N 3.729 122.503 119.070 -0.493 0.000 2.865 166 H HA 0.345 4.901 4.556 0.000 0.000 0.362 166 H C -0.415 174.666 175.328 -0.412 0.000 1.114 166 H CA -1.330 54.509 56.048 -0.349 0.000 1.208 166 H CB 0.989 30.662 29.762 -0.150 0.000 1.727 166 H HN 0.683 nan 8.280 nan 0.000 0.534 167 N N 0.839 119.334 118.700 -0.343 0.000 2.747 167 N HA -0.249 4.491 4.740 0.000 0.000 0.249 167 N C 0.087 175.327 175.510 -0.450 0.000 1.107 167 N CA 1.520 54.378 53.050 -0.320 0.000 0.707 167 N CB -1.536 36.786 38.487 -0.276 0.000 1.054 167 N HN 0.855 nan 8.380 nan 0.000 0.555 168 S N -2.277 113.005 115.700 -0.697 0.000 3.593 168 S HA -0.265 4.205 4.470 0.000 0.000 0.301 168 S C -0.262 173.780 174.600 -0.930 0.000 1.209 168 S CA 1.440 59.162 58.200 -0.797 0.000 0.878 168 S CB -0.809 62.231 63.200 -0.267 0.000 1.000 168 S HN 0.605 nan 8.310 nan 0.000 0.578 169 R N -1.009 118.774 120.500 -1.196 0.000 2.698 169 R HA 0.510 4.850 4.340 0.000 0.000 0.275 169 R C -1.326 174.696 176.300 -0.465 0.000 1.001 169 R CA -0.635 55.103 56.100 -0.604 0.000 0.896 169 R CB 0.833 30.919 30.300 -0.356 0.000 1.218 169 R HN 0.308 nan 8.270 nan 0.000 0.462 170 W N 3.042 124.389 121.300 0.078 0.000 2.315 170 W HA 0.444 5.104 4.660 0.000 0.000 0.316 170 W C -0.091 176.565 176.519 0.229 0.000 1.211 170 W CA -0.266 57.241 57.345 0.269 0.000 1.201 170 W CB 1.088 30.709 29.460 0.268 0.000 1.184 170 W HN 0.047 nan 8.180 nan 0.000 0.544 171 M N 2.887 122.861 119.600 0.623 0.000 2.484 171 M HA 0.222 4.702 4.480 0.000 0.000 0.289 171 M C -0.925 175.565 176.300 0.317 0.000 1.206 171 M CA -1.143 54.414 55.300 0.428 0.000 0.892 171 M CB 1.677 34.524 32.600 0.413 0.000 1.712 171 M HN -0.071 nan 8.290 nan 0.000 0.462 172 V N 2.252 122.189 119.914 0.038 0.000 2.529 172 V HA 0.190 4.310 4.120 0.000 0.000 0.292 172 V C 1.072 177.076 176.094 -0.150 0.000 1.028 172 V CA 0.620 62.722 62.300 -0.330 0.000 1.074 172 V CB 0.889 32.522 31.823 -0.317 0.000 0.958 172 V HN 1.068 nan 8.190 nan 0.000 0.481 173 A N 3.816 126.527 122.820 -0.181 0.000 2.085 173 A HA 0.693 5.013 4.320 0.000 0.000 0.208 173 A C 0.998 178.516 177.584 -0.110 0.000 1.191 173 A CA 0.833 52.810 52.037 -0.099 0.000 0.799 173 A CB 0.207 19.179 19.000 -0.046 0.000 0.877 173 A HN 1.286 nan 8.150 nan 0.000 0.473 174 G N -0.810 107.895 108.800 -0.159 0.000 2.323 174 G HA2 0.354 4.314 3.960 0.000 0.000 0.291 174 G HA3 0.354 4.314 3.960 0.000 0.000 0.291 174 G C -1.066 173.745 174.900 -0.147 0.000 1.278 174 G CA -0.297 44.730 45.100 -0.122 0.000 0.860 174 G HN 0.340 nan 8.290 nan 0.000 0.504 175 K N 0.243 120.587 120.400 -0.092 0.000 2.355 175 K HA 0.584 4.904 4.320 0.000 0.000 0.270 175 K C 0.714 177.278 176.600 -0.060 0.000 1.003 175 K CA 0.272 56.514 56.287 -0.075 0.000 0.957 175 K CB 0.751 33.229 32.500 -0.036 0.000 0.939 175 K HN 0.960 nan 8.250 nan 0.000 0.482 176 A N 3.382 126.181 122.820 -0.035 0.000 2.366 176 A HA 0.116 4.436 4.320 0.000 0.000 0.249 176 A C -0.540 177.167 177.584 0.204 0.000 1.084 176 A CA -0.385 51.709 52.037 0.096 0.000 0.794 176 A CB 0.195 19.286 19.000 0.152 0.000 1.034 176 A HN 0.857 nan 8.150 nan 0.000 0.491 177 D N 1.210 121.856 120.400 0.411 0.000 2.358 177 D HA 0.401 5.042 4.640 0.000 0.000 0.244 177 D C -2.006 174.343 176.300 0.082 0.000 1.163 177 D CA -0.823 53.281 54.000 0.172 0.000 0.945 177 D CB -0.022 40.836 40.800 0.096 0.000 1.152 177 D HN 0.378 nan 8.370 nan 0.000 0.451 178 P HA 0.055 nan 4.420 nan 0.000 0.269 178 P C -0.360 176.944 177.300 0.005 0.000 1.215 178 P CA -0.107 63.006 63.100 0.021 0.000 0.780 178 P CB 0.985 32.692 31.700 0.013 0.000 0.898 179 E N 1.387 121.596 120.200 0.016 0.000 2.222 179 E HA 0.406 4.756 4.350 0.000 0.000 0.267 179 E C 0.201 176.809 176.600 0.013 0.000 0.963 179 E CA -0.791 55.623 56.400 0.024 0.000 0.837 179 E CB 1.107 30.843 29.700 0.060 0.000 1.183 179 E HN 0.390 nan 8.360 nan 0.000 0.403 180 M N 1.217 120.823 119.600 0.011 0.000 2.368 180 M HA 0.399 4.879 4.480 0.000 0.000 0.311 180 M C -2.111 174.187 176.300 -0.004 0.000 1.168 180 M CA -2.359 52.941 55.300 -0.001 0.000 1.044 180 M CB -0.228 32.369 32.600 -0.004 0.000 1.506 180 M HN 0.073 nan 8.290 nan 0.000 0.475 181 P HA 0.157 nan 4.420 nan 0.000 0.270 181 P C -1.049 176.235 177.300 -0.026 0.000 1.223 181 P CA -0.095 62.989 63.100 -0.028 0.000 0.785 181 P CB 0.463 32.139 31.700 -0.039 0.000 0.923 182 K N 1.627 122.008 120.400 -0.032 0.000 2.394 182 K HA 0.326 4.646 4.320 0.000 0.000 0.260 182 K C -0.489 176.078 176.600 -0.054 0.000 0.967 182 K CA -0.932 55.340 56.287 -0.025 0.000 0.855 182 K CB 0.707 33.205 32.500 -0.003 0.000 1.101 182 K HN 0.161 nan 8.250 nan 0.000 0.433 183 R N 3.162 123.610 120.500 -0.086 0.000 2.504 183 R HA -0.114 4.227 4.340 0.000 0.000 0.302 183 R C -0.472 175.686 176.300 -0.237 0.000 0.893 183 R CA 0.472 56.438 56.100 -0.223 0.000 1.138 183 R CB -0.068 30.002 30.300 -0.384 0.000 0.880 183 R HN 0.575 nan 8.270 nan 0.000 0.415 184 M N 6.589 126.076 119.600 -0.187 0.000 2.084 184 M HA 0.262 4.742 4.480 0.000 0.000 0.351 184 M C -1.605 174.624 176.300 -0.119 0.000 1.240 184 M CA -0.193 55.068 55.300 -0.066 0.000 1.083 184 M CB 0.607 33.196 32.600 -0.017 0.000 1.593 184 M HN 0.516 nan 8.290 nan 0.000 0.463 185 Y N 5.878 126.244 120.300 0.111 0.000 2.365 185 Y HA 0.436 4.986 4.550 0.000 0.000 0.340 185 Y C -0.171 175.886 175.900 0.262 0.000 1.016 185 Y CA -0.149 58.059 58.100 0.180 0.000 1.196 185 Y CB 0.385 38.977 38.460 0.220 0.000 1.167 185 Y HN 0.553 nan 8.280 nan 0.000 0.509 186 I N 4.200 124.991 120.570 0.368 0.000 2.325 186 I HA 0.082 4.252 4.170 0.000 0.000 0.291 186 I C 0.434 176.816 176.117 0.442 0.000 1.019 186 I CA -0.625 60.892 61.300 0.360 0.000 1.302 186 I CB 0.454 38.597 38.000 0.238 0.000 1.401 186 I HN 0.582 nan 8.210 nan 0.000 0.485 187 H N 9.535 128.880 119.070 0.458 0.000 3.070 187 H HA 0.033 4.590 4.556 0.000 0.000 0.313 187 H C -1.549 173.972 175.328 0.322 0.000 0.997 187 H CA -1.035 55.232 56.048 0.364 0.000 1.438 187 H CB 1.377 31.313 29.762 0.290 0.000 1.455 187 H HN 0.428 nan 8.280 nan 0.000 0.575 188 P HA -0.181 nan 4.420 nan 0.000 0.217 188 P C 0.610 178.009 177.300 0.164 0.000 1.148 188 P CA 1.152 64.271 63.100 0.031 0.000 0.828 188 P CB 0.417 32.066 31.700 -0.085 0.000 0.783 189 D N -0.407 120.218 120.400 0.376 0.000 2.371 189 D HA -0.000 4.640 4.640 0.000 0.000 0.221 189 D C 0.606 176.981 176.300 0.125 0.000 0.986 189 D CA 0.585 54.705 54.000 0.200 0.000 0.899 189 D CB -0.344 40.493 40.800 0.061 0.000 0.902 189 D HN 0.157 nan 8.370 nan 0.000 0.530 190 S N 2.102 118.068 115.700 0.444 0.000 2.564 190 S HA 0.235 4.705 4.470 0.000 0.000 0.278 190 S C -1.989 172.746 174.600 0.225 0.000 1.333 190 S CA -0.969 57.503 58.200 0.454 0.000 1.048 190 S CB 1.275 64.784 63.200 0.515 0.000 0.900 190 S HN 0.142 nan 8.310 nan 0.000 0.505 191 P HA 0.639 nan 4.420 nan 0.000 0.279 191 P C -1.310 176.043 177.300 0.088 0.000 1.252 191 P CA -0.585 62.649 63.100 0.224 0.000 0.811 191 P CB 1.171 32.963 31.700 0.153 0.000 1.035 192 A N 0.551 123.430 122.820 0.098 0.000 2.612 192 A HA 0.634 4.954 4.320 0.000 0.000 0.293 192 A C -0.082 177.472 177.584 -0.051 0.000 1.075 192 A CA -0.499 51.386 52.037 -0.252 0.000 0.680 192 A CB 0.705 19.087 19.000 -1.029 0.000 1.279 192 A HN 0.634 nan 8.150 nan 0.000 0.411 193 T N -0.750 113.761 114.554 -0.072 0.000 2.856 193 T HA 0.426 4.776 4.350 0.000 0.000 0.306 193 T C 1.469 176.306 174.700 0.230 0.000 1.062 193 T CA 0.422 62.588 62.100 0.109 0.000 1.083 193 T CB 0.958 69.853 68.868 0.045 0.000 0.984 193 T HN 1.673 nan 8.240 nan 0.000 0.542 194 G N 0.032 109.060 108.800 0.381 0.000 2.440 194 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 194 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 194 G C 1.260 176.259 174.900 0.166 0.000 1.154 194 G CA 0.945 46.227 45.100 0.302 0.000 0.767 194 G HN 0.953 nan 8.290 nan 0.000 0.552 195 E N 0.084 120.351 120.200 0.111 0.000 2.077 195 E HA -0.198 4.152 4.350 0.000 0.000 0.193 195 E C 2.498 179.115 176.600 0.028 0.000 0.989 195 E CA 1.207 57.641 56.400 0.056 0.000 0.800 195 E CB -0.143 29.578 29.700 0.036 0.000 0.746 195 E HN 0.602 nan 8.360 nan 0.000 0.452 196 Q N -0.467 119.320 119.800 -0.023 0.000 2.050 196 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 196 Q C 1.904 177.870 176.000 -0.056 0.000 0.980 196 Q CA 1.988 57.723 55.803 -0.114 0.000 0.840 196 Q CB -0.274 28.299 28.738 -0.275 0.000 0.898 196 Q HN 0.468 nan 8.270 nan 0.000 0.424 197 W N 0.386 121.664 121.300 -0.036 0.000 2.338 197 W HA -0.147 4.513 4.660 0.000 0.000 0.304 197 W C 2.073 178.539 176.519 -0.089 0.000 1.212 197 W CA 0.483 57.781 57.345 -0.078 0.000 1.264 197 W CB -0.009 29.392 29.460 -0.097 0.000 1.142 197 W HN 0.160 nan 8.180 nan 0.000 0.512 198 M N 0.041 119.736 119.600 0.157 0.000 2.619 198 M HA -0.059 4.421 4.480 0.000 0.000 0.251 198 M C 1.937 178.255 176.300 0.030 0.000 1.106 198 M CA 1.224 56.558 55.300 0.058 0.000 1.086 198 M CB -0.438 32.178 32.600 0.026 0.000 1.465 198 M HN -0.054 nan 8.290 nan 0.000 0.506 199 S N 0.952 116.672 115.700 0.033 0.000 2.605 199 S HA 0.092 4.562 4.470 0.000 0.000 0.217 199 S C 0.294 174.898 174.600 0.005 0.000 0.958 199 S CA -0.494 57.711 58.200 0.008 0.000 0.919 199 S CB -0.174 63.023 63.200 -0.005 0.000 0.780 199 S HN 0.534 nan 8.310 nan 0.000 0.507 200 K N -0.692 119.720 120.400 0.020 0.000 2.575 200 K HA 0.550 4.870 4.320 0.000 0.000 0.279 200 K C -1.470 175.135 176.600 0.009 0.000 0.969 200 K CA -1.026 55.269 56.287 0.014 0.000 0.868 200 K CB 1.173 33.686 32.500 0.022 0.000 1.457 200 K HN -0.095 nan 8.250 nan 0.000 0.426 201 V N 1.670 121.580 119.914 -0.007 0.000 2.637 201 V HA 0.086 4.206 4.120 0.000 0.000 0.296 201 V C -0.122 175.956 176.094 -0.026 0.000 1.046 201 V CA -0.543 61.737 62.300 -0.033 0.000 1.066 201 V CB 1.313 33.114 31.823 -0.036 0.000 0.968 201 V HN 0.497 nan 8.190 nan 0.000 0.483 202 V N 4.752 124.615 119.914 -0.085 0.000 2.368 202 V HA 0.337 4.458 4.120 0.000 0.000 0.266 202 V C 0.393 176.428 176.094 -0.098 0.000 1.045 202 V CA 0.050 62.268 62.300 -0.137 0.000 0.899 202 V CB 1.196 32.883 31.823 -0.227 0.000 1.006 202 V HN 1.001 nan 8.190 nan 0.000 0.470 203 T N 4.605 119.155 114.554 -0.006 0.000 2.856 203 T HA 0.645 4.995 4.350 0.000 0.000 0.283 203 T C -0.449 174.223 174.700 -0.047 0.000 1.008 203 T CA -0.319 61.833 62.100 0.087 0.000 0.997 203 T CB 0.836 69.827 68.868 0.206 0.000 0.992 203 T HN 0.354 nan 8.240 nan 0.000 0.454 204 F N 3.078 123.181 119.950 0.255 0.000 2.881 204 F HA 0.257 4.784 4.527 0.000 0.000 0.343 204 F C 1.494 177.292 175.800 -0.003 0.000 1.233 204 F CA -0.672 57.385 58.000 0.094 0.000 1.262 204 F CB -0.267 38.797 39.000 0.107 0.000 0.980 204 F HN 0.826 nan 8.300 nan 0.000 0.506 205 H N -1.428 117.728 119.070 0.143 0.000 2.518 205 H HA -0.004 4.552 4.556 0.000 0.000 0.289 205 H C 1.395 176.748 175.328 0.042 0.000 1.051 205 H CA 1.310 57.413 56.048 0.091 0.000 1.280 205 H CB -0.074 29.738 29.762 0.083 0.000 1.380 205 H HN 0.206 nan 8.280 nan 0.000 0.566 206 K N 0.692 120.787 120.400 -0.507 0.000 2.361 206 K HA 0.123 4.444 4.320 0.000 0.000 0.196 206 K C 0.590 177.083 176.600 -0.178 0.000 1.039 206 K CA -0.057 56.029 56.287 -0.334 0.000 1.001 206 K CB 0.264 32.561 32.500 -0.338 0.000 0.795 206 K HN 0.286 nan 8.250 nan 0.000 0.495 207 L N 2.003 123.079 121.223 -0.244 0.000 2.529 207 L HA -0.068 4.272 4.340 0.000 0.000 0.287 207 L C -0.581 176.173 176.870 -0.193 0.000 1.241 207 L CA 0.715 55.297 54.840 -0.429 0.000 0.857 207 L CB 0.416 42.077 42.059 -0.663 0.000 1.113 207 L HN -0.014 nan 8.230 nan 0.000 0.504 208 K N 5.234 125.583 120.400 -0.085 0.000 2.435 208 K HA 0.569 4.889 4.320 0.000 0.000 0.251 208 K C -1.486 175.019 176.600 -0.159 0.000 0.954 208 K CA -0.802 55.330 56.287 -0.257 0.000 0.820 208 K CB 2.082 34.156 32.500 -0.710 0.000 1.292 208 K HN 0.533 nan 8.250 nan 0.000 0.436 209 L N 1.219 122.324 121.223 -0.197 0.000 2.307 209 L HA 0.516 4.856 4.340 0.000 0.000 0.284 209 L C 0.060 176.865 176.870 -0.109 0.000 1.023 209 L CA -0.643 54.142 54.840 -0.092 0.000 0.810 209 L CB 1.831 43.841 42.059 -0.081 0.000 1.231 209 L HN 0.613 nan 8.230 nan 0.000 0.423 210 T N -0.032 114.518 114.554 -0.005 0.000 2.906 210 T HA 0.313 4.664 4.350 0.000 0.000 0.295 210 T C 0.221 174.946 174.700 0.041 0.000 1.075 210 T CA -0.636 61.483 62.100 0.033 0.000 1.005 210 T CB 1.370 70.347 68.868 0.182 0.000 1.136 210 T HN 0.741 nan 8.240 nan 0.000 0.498 211 N N 2.044 120.769 118.700 0.042 0.000 2.205 211 N HA 0.049 4.789 4.740 0.000 0.000 0.201 211 N C 0.179 175.718 175.510 0.049 0.000 1.128 211 N CA -0.253 52.820 53.050 0.039 0.000 0.867 211 N CB -0.349 38.160 38.487 0.037 0.000 0.996 211 N HN 0.623 nan 8.380 nan 0.000 0.503 212 N N 2.186 120.929 118.700 0.073 0.000 2.415 212 N HA 0.008 4.749 4.740 0.000 0.000 0.250 212 N C 1.287 176.834 175.510 0.062 0.000 1.127 212 N CA -0.357 52.737 53.050 0.074 0.000 0.945 212 N CB 0.463 39.015 38.487 0.108 0.000 1.196 212 N HN 0.105 nan 8.380 nan 0.000 0.499 213 I N 1.315 121.908 120.570 0.038 0.000 2.700 213 I HA -0.083 4.087 4.170 0.000 0.000 0.261 213 I C 0.577 176.704 176.117 0.016 0.000 1.219 213 I CA 1.246 62.560 61.300 0.024 0.000 1.463 213 I CB -0.912 37.095 38.000 0.012 0.000 1.092 213 I HN 0.281 nan 8.210 nan 0.000 0.452 214 S N 0.665 116.377 115.700 0.020 0.000 2.597 214 S HA 0.059 4.529 4.470 0.000 0.000 0.224 214 S C 0.406 175.004 174.600 -0.004 0.000 0.955 214 S CA -0.399 57.803 58.200 0.003 0.000 0.933 214 S CB -0.653 62.549 63.200 0.002 0.000 0.788 214 S HN 0.590 nan 8.310 nan 0.000 0.488 215 D N 2.063 122.479 120.400 0.026 0.000 2.488 215 D HA 0.008 4.648 4.640 0.000 0.000 0.238 215 D C 0.493 176.738 176.300 -0.092 0.000 1.138 215 D CA 0.678 54.696 54.000 0.030 0.000 0.873 215 D CB 0.529 41.406 40.800 0.128 0.000 1.183 215 D HN 0.053 nan 8.370 nan 0.000 0.458 216 K N 2.165 122.416 120.400 -0.249 0.000 2.537 216 K HA 0.121 4.441 4.320 0.000 0.000 0.206 216 K C 0.281 176.574 176.600 -0.511 0.000 1.041 216 K CA -0.317 55.769 56.287 -0.335 0.000 1.090 216 K CB 0.523 32.836 32.500 -0.311 0.000 0.833 216 K HN 0.525 nan 8.250 nan 0.000 0.493 217 H N -0.724 118.077 119.070 -0.449 0.000 2.622 217 H HA 0.132 4.688 4.556 0.000 0.000 0.269 217 H C 1.187 176.190 175.328 -0.541 0.000 0.977 217 H CA 0.835 56.482 56.048 -0.667 0.000 1.179 217 H CB 1.191 30.059 29.762 -1.491 0.000 1.458 217 H HN 0.458 nan 8.280 nan 0.000 0.531 218 G N 1.102 109.745 108.800 -0.262 0.000 2.141 218 G HA2 -0.255 3.705 3.960 0.000 0.000 0.231 218 G HA3 -0.255 3.705 3.960 0.000 0.000 0.231 218 G C -0.127 174.797 174.900 0.041 0.000 0.984 218 G CA -0.269 44.757 45.100 -0.123 0.000 0.660 218 G HN 0.097 nan 8.290 nan 0.000 0.525 219 F N 1.397 121.406 119.950 0.098 0.000 2.485 219 F HA 0.494 5.022 4.527 0.000 0.000 0.327 219 F C 1.452 177.306 175.800 0.090 0.000 1.203 219 F CA -0.244 57.836 58.000 0.134 0.000 1.295 219 F CB 0.172 39.233 39.000 0.102 0.000 1.191 219 F HN -0.085 nan 8.300 nan 0.000 0.588 220 T N 3.799 118.569 114.554 0.361 0.000 2.737 220 T HA 0.399 4.749 4.350 0.000 0.000 0.296 220 T C 0.254 175.013 174.700 0.099 0.000 0.922 220 T CA -0.210 62.006 62.100 0.192 0.000 1.079 220 T CB -0.327 68.666 68.868 0.209 0.000 0.892 220 T HN 0.213 nan 8.240 nan 0.000 0.514 221 I N 5.299 125.898 120.570 0.048 0.000 2.352 221 I HA 0.350 4.520 4.170 0.000 0.000 0.290 221 I C 0.025 176.100 176.117 -0.069 0.000 1.036 221 I CA -0.340 60.970 61.300 0.016 0.000 1.336 221 I CB 0.466 38.482 38.000 0.027 0.000 1.407 221 I HN 0.338 nan 8.210 nan 0.000 0.497 222 L N 5.796 126.963 121.223 -0.095 0.000 2.301 222 L HA 0.511 4.852 4.340 0.000 0.000 0.264 222 L C -0.498 176.366 176.870 -0.011 0.000 1.016 222 L CA -0.906 53.830 54.840 -0.174 0.000 0.821 222 L CB 1.881 43.724 42.059 -0.360 0.000 1.346 222 L HN 0.509 nan 8.230 nan 0.000 0.429 223 N N -0.088 118.656 118.700 0.074 0.000 2.421 223 N HA 0.241 4.981 4.740 0.000 0.000 0.285 223 N C -0.700 174.900 175.510 0.149 0.000 1.027 223 N CA -0.252 52.767 53.050 -0.051 0.000 0.918 223 N CB 1.749 39.879 38.487 -0.595 0.000 1.152 223 N HN 0.478 nan 8.380 nan 0.000 0.485 224 S N 2.521 118.321 115.700 0.167 0.000 2.562 224 S HA 0.074 4.544 4.470 0.000 0.000 0.281 224 S C 0.712 175.553 174.600 0.402 0.000 1.333 224 S CA -0.078 58.272 58.200 0.251 0.000 1.052 224 S CB 0.109 63.417 63.200 0.180 0.000 0.884 224 S HN 0.643 nan 8.310 nan 0.000 0.506 225 M N 1.559 121.381 119.600 0.369 0.000 2.818 225 M HA -0.169 4.312 4.480 0.000 0.000 0.204 225 M C -0.778 175.700 176.300 0.297 0.000 0.552 225 M CA 1.052 56.565 55.300 0.355 0.000 0.687 225 M CB -3.253 29.570 32.600 0.371 0.000 2.512 225 M HN 0.779 nan 8.290 nan 0.000 0.563 226 H N -0.550 118.590 119.070 0.117 0.000 2.710 226 H HA 0.734 5.290 4.556 0.000 0.000 0.361 226 H C 0.151 175.279 175.328 -0.334 0.000 1.175 226 H CA -0.689 55.335 56.048 -0.040 0.000 1.206 226 H CB 1.560 31.264 29.762 -0.097 0.000 1.750 226 H HN 0.147 nan 8.280 nan 0.000 0.553 227 K N 1.731 121.860 120.400 -0.451 0.000 2.182 227 K HA 0.388 4.708 4.320 0.000 0.000 0.262 227 K C -1.483 174.570 176.600 -0.912 0.000 0.957 227 K CA -0.526 55.396 56.287 -0.608 0.000 0.842 227 K CB 0.685 32.895 32.500 -0.483 0.000 1.099 227 K HN 0.488 nan 8.250 nan 0.000 0.438 228 Y N 1.114 121.087 120.300 -0.546 0.000 2.545 228 Y HA 0.258 4.808 4.550 0.000 0.000 0.348 228 Y C -0.588 174.959 175.900 -0.589 0.000 1.002 228 Y CA -0.844 56.892 58.100 -0.607 0.000 1.039 228 Y CB 2.267 40.193 38.460 -0.890 0.000 1.271 228 Y HN 0.501 nan 8.280 nan 0.000 0.467 229 Q N 3.741 123.441 119.800 -0.167 0.000 2.339 229 Q HA 0.529 4.869 4.340 0.000 0.000 0.268 229 Q C -3.033 172.911 176.000 -0.093 0.000 1.027 229 Q CA -2.454 53.273 55.803 -0.127 0.000 0.759 229 Q CB 1.947 30.629 28.738 -0.093 0.000 1.244 229 Q HN 0.200 nan 8.270 nan 0.000 0.464 230 P HA 0.214 nan 4.420 nan 0.000 0.271 230 P C -1.135 175.992 177.300 -0.289 0.000 1.218 230 P CA -0.057 62.898 63.100 -0.243 0.000 0.780 230 P CB 0.699 32.154 31.700 -0.409 0.000 0.901 231 R N 1.604 121.888 120.500 -0.359 0.000 2.621 231 R HA 0.525 4.865 4.340 0.000 0.000 0.284 231 R C -1.204 174.827 176.300 -0.449 0.000 0.998 231 R CA -0.679 55.233 56.100 -0.314 0.000 0.895 231 R CB 1.681 31.832 30.300 -0.248 0.000 1.195 231 R HN 0.385 nan 8.270 nan 0.000 0.450 232 F N 3.209 122.936 119.950 -0.370 0.000 2.450 232 F HA 0.452 4.979 4.527 0.000 0.000 0.332 232 F C -0.537 175.108 175.800 -0.258 0.000 1.093 232 F CA -0.444 57.441 58.000 -0.192 0.000 1.003 232 F CB 1.055 40.241 39.000 0.311 0.000 1.151 232 F HN 0.415 nan 8.300 nan 0.000 0.474 233 H N 6.577 125.232 119.070 -0.692 0.000 2.717 233 H HA 0.506 5.063 4.556 0.000 0.000 0.366 233 H C -0.928 173.987 175.328 -0.688 0.000 1.132 233 H CA -0.711 55.102 56.048 -0.390 0.000 1.180 233 H CB 2.345 32.100 29.762 -0.012 0.000 1.678 233 H HN 0.537 nan 8.280 nan 0.000 0.537 234 I N 2.627 123.072 120.570 -0.209 0.000 2.406 234 I HA 0.241 4.411 4.170 0.000 0.000 0.290 234 I C -0.415 175.634 176.117 -0.114 0.000 0.999 234 I CA -0.857 60.334 61.300 -0.183 0.000 1.124 234 I CB 2.018 40.014 38.000 -0.006 0.000 1.289 234 I HN 0.128 nan 8.210 nan 0.000 0.441 235 V N 6.649 126.475 119.914 -0.146 0.000 2.444 235 V HA 0.374 4.494 4.120 0.000 0.000 0.294 235 V C 0.109 176.199 176.094 -0.006 0.000 1.022 235 V CA -0.724 61.466 62.300 -0.183 0.000 0.850 235 V CB 1.898 33.463 31.823 -0.431 0.000 0.992 235 V HN 0.651 nan 8.190 nan 0.000 0.426 236 R N 3.807 124.271 120.500 -0.059 0.000 2.408 236 R HA 0.674 5.014 4.340 0.000 0.000 0.308 236 R C -0.364 175.815 176.300 -0.202 0.000 1.210 236 R CA 0.125 56.033 56.100 -0.320 0.000 1.115 236 R CB 0.258 30.360 30.300 -0.330 0.000 1.127 236 R HN 0.879 nan 8.270 nan 0.000 0.523 237 A N 3.386 126.118 122.820 -0.147 0.000 2.566 237 A HA 0.171 4.491 4.320 0.000 0.000 0.297 237 A C -0.767 176.801 177.584 -0.027 0.000 1.059 237 A CA -1.025 50.969 52.037 -0.072 0.000 0.691 237 A CB 1.165 20.142 19.000 -0.038 0.000 1.282 237 A HN 0.806 nan 8.150 nan 0.000 0.401 238 N N 0.633 119.322 118.700 -0.018 0.000 2.268 238 N HA 0.266 5.006 4.740 0.000 0.000 0.204 238 N C -0.544 174.983 175.510 0.028 0.000 1.124 238 N CA 0.370 53.427 53.050 0.012 0.000 0.838 238 N CB 0.657 39.141 38.487 -0.004 0.000 0.994 238 N HN 0.554 nan 8.380 nan 0.000 0.489 239 D N -0.530 119.889 120.400 0.031 0.000 2.977 239 D HA 0.254 4.895 4.640 0.000 0.000 0.220 239 D C 0.543 176.874 176.300 0.051 0.000 1.267 239 D CA -0.718 53.304 54.000 0.037 0.000 0.884 239 D CB 1.171 41.981 40.800 0.018 0.000 1.667 239 D HN -0.049 nan 8.370 nan 0.000 0.536 240 I N 2.408 123.016 120.570 0.064 0.000 2.361 240 I HA -0.175 3.995 4.170 0.000 0.000 0.251 240 I C 2.063 178.226 176.117 0.077 0.000 1.133 240 I CA 0.685 62.031 61.300 0.077 0.000 1.413 240 I CB -0.051 37.998 38.000 0.082 0.000 1.073 240 I HN 0.452 nan 8.210 nan 0.000 0.424 241 L N 1.179 122.438 121.223 0.060 0.000 2.362 241 L HA -0.137 4.203 4.340 0.000 0.000 0.219 241 L C 1.834 178.755 176.870 0.085 0.000 1.134 241 L CA 0.977 55.855 54.840 0.064 0.000 0.807 241 L CB -0.478 41.601 42.059 0.033 0.000 0.927 241 L HN 0.379 nan 8.230 nan 0.000 0.447 242 K N -0.306 120.139 120.400 0.074 0.000 2.500 242 K HA 0.134 4.454 4.320 0.000 0.000 0.206 242 K C 1.382 178.092 176.600 0.183 0.000 1.034 242 K CA -0.018 56.325 56.287 0.094 0.000 1.179 242 K CB 0.290 32.803 32.500 0.021 0.000 0.884 242 K HN 0.282 nan 8.250 nan 0.000 0.493 243 L N 1.773 123.111 121.223 0.191 0.000 2.095 243 L HA -0.038 4.302 4.340 0.000 0.000 0.204 243 L C -0.463 176.588 176.870 0.301 0.000 1.080 243 L CA 0.805 55.784 54.840 0.232 0.000 0.759 243 L CB -1.169 41.014 42.059 0.206 0.000 0.914 243 L HN 0.147 nan 8.230 nan 0.000 0.439 244 P HA -0.186 nan 4.420 nan 0.000 0.226 244 P C 0.512 177.753 177.300 -0.098 0.000 1.146 244 P CA 1.621 64.736 63.100 0.024 0.000 0.773 244 P CB 0.011 31.673 31.700 -0.063 0.000 0.772 245 Y N -1.596 118.745 120.300 0.070 0.000 2.430 245 Y HA 0.286 4.836 4.550 0.000 0.000 0.248 245 Y C 1.595 177.541 175.900 0.076 0.000 1.108 245 Y CA -0.346 57.785 58.100 0.053 0.000 1.264 245 Y CB -0.229 38.250 38.460 0.031 0.000 1.172 245 Y HN -0.189 nan 8.280 nan 0.000 0.520 246 S N 0.136 115.998 115.700 0.270 0.000 2.603 246 S HA 0.249 4.719 4.470 0.000 0.000 0.268 246 S C 0.326 175.074 174.600 0.245 0.000 1.317 246 S CA -0.276 58.038 58.200 0.191 0.000 1.012 246 S CB 0.667 63.929 63.200 0.104 0.000 0.926 246 S HN 0.088 nan 8.310 nan 0.000 0.539 247 T N 3.260 117.914 114.554 0.166 0.000 2.780 247 T HA 0.405 4.755 4.350 0.000 0.000 0.294 247 T C -0.736 174.095 174.700 0.218 0.000 0.949 247 T CA 0.042 62.258 62.100 0.192 0.000 1.074 247 T CB -0.160 68.771 68.868 0.105 0.000 0.910 247 T HN 0.270 nan 8.240 nan 0.000 0.501 248 F N 2.729 122.676 119.950 -0.004 0.000 2.404 248 F HA 0.467 4.994 4.527 0.000 0.000 0.339 248 F C 1.097 176.910 175.800 0.023 0.000 1.105 248 F CA -1.008 56.996 58.000 0.007 0.000 1.087 248 F CB 1.034 40.007 39.000 -0.046 0.000 1.143 248 F HN 0.234 nan 8.300 nan 0.000 0.491 249 R N 1.660 122.271 120.500 0.185 0.000 2.295 249 R HA 0.489 4.829 4.340 0.000 0.000 0.324 249 R C -0.867 175.472 176.300 0.066 0.000 0.968 249 R CA -0.509 55.637 56.100 0.076 0.000 0.837 249 R CB 1.516 31.890 30.300 0.123 0.000 1.133 249 R HN 0.567 nan 8.270 nan 0.000 0.450 250 T N 3.409 117.903 114.554 -0.101 0.000 2.794 250 T HA 0.351 4.701 4.350 0.000 0.000 0.280 250 T C -0.996 173.468 174.700 -0.393 0.000 0.987 250 T CA -0.395 61.659 62.100 -0.078 0.000 0.993 250 T CB 0.588 69.497 68.868 0.068 0.000 0.939 250 T HN 0.292 nan 8.240 nan 0.000 0.449 251 Y N 2.705 122.981 120.300 -0.041 0.000 2.334 251 Y HA 0.510 5.060 4.550 0.000 0.000 0.336 251 Y C 0.046 175.838 175.900 -0.178 0.000 0.960 251 Y CA -1.055 57.005 58.100 -0.067 0.000 1.164 251 Y CB 0.776 39.334 38.460 0.163 0.000 1.155 251 Y HN 0.390 nan 8.280 nan 0.000 0.478 252 L N 4.298 125.363 121.223 -0.263 0.000 2.309 252 L HA 0.494 4.834 4.340 0.000 0.000 0.282 252 L C -1.071 175.457 176.870 -0.569 0.000 1.036 252 L CA -0.558 54.123 54.840 -0.265 0.000 0.806 252 L CB 0.973 42.922 42.059 -0.184 0.000 1.220 252 L HN 0.506 nan 8.230 nan 0.000 0.429 253 F N 3.138 123.085 119.950 -0.006 0.000 2.552 253 F HA 0.351 4.878 4.527 0.000 0.000 0.369 253 F C -1.710 173.998 175.800 -0.154 0.000 1.112 253 F CA -1.700 56.251 58.000 -0.082 0.000 1.129 253 F CB 1.099 40.033 39.000 -0.110 0.000 1.360 253 F HN 0.294 nan 8.300 nan 0.000 0.473 254 P HA -0.221 nan 4.420 nan 0.000 0.218 254 P C 1.477 178.610 177.300 -0.277 0.000 1.146 254 P CA 1.276 64.313 63.100 -0.105 0.000 0.813 254 P CB 0.180 31.843 31.700 -0.062 0.000 0.778 255 E N -0.294 119.706 120.200 -0.333 0.000 2.472 255 E HA -0.107 4.243 4.350 0.000 0.000 0.200 255 E C 0.908 177.239 176.600 -0.448 0.000 1.046 255 E CA 1.476 57.505 56.400 -0.619 0.000 0.871 255 E CB -1.209 28.335 29.700 -0.260 0.000 0.806 255 E HN 0.309 nan 8.360 nan 0.000 0.533 256 T N -1.857 112.446 114.554 -0.417 0.000 3.105 256 T HA 0.087 4.437 4.350 0.000 0.000 0.253 256 T C 0.575 175.263 174.700 -0.021 0.000 1.047 256 T CA -0.452 61.306 62.100 -0.569 0.000 0.944 256 T CB 0.075 68.447 68.868 -0.828 0.000 1.016 256 T HN 0.196 nan 8.240 nan 0.000 0.544 257 E N 1.235 121.432 120.200 -0.005 0.000 2.413 257 E HA 0.380 4.730 4.350 0.000 0.000 0.263 257 E C -0.661 176.080 176.600 0.235 0.000 1.015 257 E CA -0.461 55.966 56.400 0.045 0.000 0.916 257 E CB 0.292 30.000 29.700 0.013 0.000 0.947 257 E HN 0.578 nan 8.360 nan 0.000 0.440 258 F N 1.806 121.795 119.950 0.065 0.000 2.686 258 F HA 0.569 5.096 4.527 0.000 0.000 0.311 258 F C -1.356 174.412 175.800 -0.053 0.000 1.128 258 F CA -1.223 56.806 58.000 0.049 0.000 0.946 258 F CB 0.830 39.908 39.000 0.131 0.000 1.336 258 F HN 0.181 nan 8.300 nan 0.000 0.457 259 I N 2.311 122.933 120.570 0.087 0.000 2.377 259 I HA 0.604 4.774 4.170 0.000 0.000 0.293 259 I C 0.047 176.343 176.117 0.297 0.000 0.987 259 I CA -1.076 60.144 61.300 -0.133 0.000 1.185 259 I CB 1.755 39.284 38.000 -0.785 0.000 1.341 259 I HN 0.934 nan 8.210 nan 0.000 0.455 260 A N 6.728 129.783 122.820 0.392 0.000 2.363 260 A HA 0.668 4.988 4.320 0.000 0.000 0.270 260 A C -0.288 177.456 177.584 0.267 0.000 1.121 260 A CA -0.288 52.000 52.037 0.418 0.000 0.800 260 A CB 0.657 19.932 19.000 0.458 0.000 1.052 260 A HN 0.632 nan 8.150 nan 0.000 0.493 261 V N -0.631 119.400 119.914 0.195 0.000 3.159 261 V HA 0.766 4.886 4.120 0.000 0.000 0.308 261 V C 0.479 176.605 176.094 0.053 0.000 1.190 261 V CA 0.102 62.500 62.300 0.162 0.000 1.037 261 V CB 1.300 33.240 31.823 0.195 0.000 1.060 261 V HN 1.158 nan 8.190 nan 0.000 0.437 262 T N -2.034 112.544 114.554 0.039 0.000 3.044 262 T HA 0.707 5.057 4.350 0.000 0.000 0.250 262 T C 0.502 175.144 174.700 -0.096 0.000 1.081 262 T CA 0.604 62.689 62.100 -0.024 0.000 1.040 262 T CB 0.214 69.087 68.868 0.008 0.000 0.962 262 T HN 2.002 nan 8.240 nan 0.000 0.506 263 A N 0.366 123.128 122.820 -0.096 0.000 2.540 263 A HA 0.603 4.923 4.320 0.000 0.000 0.297 263 A C -1.409 176.110 177.584 -0.108 0.000 1.056 263 A CA -1.095 50.843 52.037 -0.164 0.000 0.700 263 A CB 0.598 19.558 19.000 -0.067 0.000 1.280 263 A HN 0.210 nan 8.150 nan 0.000 0.398 264 Y N 1.630 121.935 120.300 0.009 0.000 2.712 264 Y HA 0.055 4.606 4.550 0.000 0.000 0.333 264 Y C 1.785 177.648 175.900 -0.062 0.000 1.225 264 Y CA 0.550 58.648 58.100 -0.003 0.000 1.499 264 Y CB 0.499 38.950 38.460 -0.016 0.000 1.288 264 Y HN 0.716 nan 8.280 nan 0.000 0.575 265 Q N 1.066 120.886 119.800 0.033 0.000 2.287 265 Q HA -0.016 4.324 4.340 0.000 0.000 0.201 265 Q C 0.171 175.873 176.000 -0.497 0.000 0.946 265 Q CA 0.478 56.092 55.803 -0.315 0.000 0.868 265 Q CB 0.042 28.344 28.738 -0.727 0.000 0.967 265 Q HN 0.551 nan 8.270 nan 0.000 0.516 266 N N 1.989 120.369 118.700 -0.533 0.000 2.439 266 N HA 0.029 4.769 4.740 0.000 0.000 0.249 266 N C -0.507 174.940 175.510 -0.104 0.000 1.003 266 N CA 0.132 52.981 53.050 -0.335 0.000 0.942 266 N CB 1.074 39.398 38.487 -0.272 0.000 1.115 266 N HN -0.106 nan 8.380 nan 0.000 0.505 267 D N 2.255 122.631 120.400 -0.039 0.000 2.265 267 D HA -0.130 4.510 4.640 0.000 0.000 0.208 267 D C 1.008 177.272 176.300 -0.060 0.000 0.977 267 D CA 1.330 55.308 54.000 -0.037 0.000 0.871 267 D CB 0.393 41.188 40.800 -0.009 0.000 0.925 267 D HN 0.487 nan 8.370 nan 0.000 0.485 268 K N -0.065 120.311 120.400 -0.040 0.000 2.155 268 K HA 0.063 4.383 4.320 0.000 0.000 0.203 268 K C 1.845 178.382 176.600 -0.104 0.000 1.052 268 K CA 0.429 56.683 56.287 -0.055 0.000 0.948 268 K CB -0.073 32.416 32.500 -0.018 0.000 0.728 268 K HN 0.231 nan 8.250 nan 0.000 0.448 269 I N 0.368 120.878 120.570 -0.100 0.000 2.286 269 I HA -0.237 3.933 4.170 0.000 0.000 0.245 269 I C 1.621 177.576 176.117 -0.270 0.000 1.104 269 I CA 1.190 62.420 61.300 -0.116 0.000 1.397 269 I CB -0.358 37.613 38.000 -0.048 0.000 1.072 269 I HN 0.143 nan 8.210 nan 0.000 0.417 270 T N -0.245 114.085 114.554 -0.374 0.000 2.720 270 T HA -0.269 4.081 4.350 0.000 0.000 0.268 270 T C 1.812 176.393 174.700 -0.198 0.000 1.037 270 T CA 1.390 63.244 62.100 -0.410 0.000 1.144 270 T CB -0.263 68.492 68.868 -0.189 0.000 0.864 270 T HN 0.215 nan 8.240 nan 0.000 0.444 271 Q N 0.774 120.487 119.800 -0.144 0.000 2.124 271 Q HA 0.065 4.405 4.340 0.000 0.000 0.202 271 Q C 2.080 178.009 176.000 -0.120 0.000 0.977 271 Q CA 1.313 57.054 55.803 -0.103 0.000 0.850 271 Q CB -0.665 28.021 28.738 -0.086 0.000 0.901 271 Q HN 0.518 nan 8.270 nan 0.000 0.429 272 L N -0.100 121.009 121.223 -0.189 0.000 2.093 272 L HA -0.181 4.159 4.340 0.000 0.000 0.208 272 L C 2.249 179.100 176.870 -0.032 0.000 1.085 272 L CA 1.075 55.745 54.840 -0.284 0.000 0.755 272 L CB -0.343 41.227 42.059 -0.815 0.000 0.904 272 L HN 0.137 nan 8.230 nan 0.000 0.435 273 K N -0.061 120.392 120.400 0.089 0.000 2.025 273 K HA -0.108 4.212 4.320 0.000 0.000 0.207 273 K C 2.081 178.637 176.600 -0.073 0.000 1.049 273 K CA 1.138 57.498 56.287 0.122 0.000 0.933 273 K CB -0.250 32.261 32.500 0.019 0.000 0.714 273 K HN 0.209 nan 8.250 nan 0.000 0.438 274 I N 2.200 122.744 120.570 -0.043 0.000 2.179 274 I HA -0.246 3.924 4.170 0.000 0.000 0.242 274 I C 1.519 177.616 176.117 -0.034 0.000 1.088 274 I CA 1.555 62.849 61.300 -0.009 0.000 1.357 274 I CB -1.019 37.000 38.000 0.032 0.000 1.051 274 I HN 0.127 nan 8.210 nan 0.000 0.409 275 D N 0.389 120.765 120.400 -0.040 0.000 2.312 275 D HA -0.105 4.535 4.640 0.000 0.000 0.211 275 D C 1.616 177.895 176.300 -0.035 0.000 0.964 275 D CA 0.881 54.858 54.000 -0.039 0.000 0.877 275 D CB -0.162 40.609 40.800 -0.048 0.000 0.924 275 D HN 0.457 nan 8.370 nan 0.000 0.515 276 N N -0.670 118.010 118.700 -0.034 0.000 2.317 276 N HA -0.021 4.719 4.740 0.000 0.000 0.199 276 N C 0.102 175.538 175.510 -0.122 0.000 1.145 276 N CA -0.220 52.851 53.050 0.034 0.000 0.882 276 N CB 0.496 39.143 38.487 0.266 0.000 1.113 276 N HN -0.119 nan 8.380 nan 0.000 0.486 277 N N 1.469 119.848 118.700 -0.534 0.000 2.414 277 N HA 0.214 4.954 4.740 0.000 0.000 0.256 277 N C -2.039 173.287 175.510 -0.307 0.000 1.029 277 N CA -2.044 50.515 53.050 -0.817 0.000 0.948 277 N CB 1.456 39.137 38.487 -1.344 0.000 1.102 277 N HN -0.104 nan 8.380 nan 0.000 0.496 278 P HA -0.081 nan 4.420 nan 0.000 0.217 278 P C 0.767 177.912 177.300 -0.259 0.000 1.148 278 P CA 1.201 64.149 63.100 -0.254 0.000 0.828 278 P CB 0.027 31.521 31.700 -0.344 0.000 0.783 279 F N -0.686 119.202 119.950 -0.102 0.000 2.365 279 F HA -0.031 4.496 4.527 0.000 0.000 0.300 279 F C 2.109 177.877 175.800 -0.053 0.000 1.090 279 F CA 1.027 58.987 58.000 -0.067 0.000 1.408 279 F CB -0.941 38.030 39.000 -0.047 0.000 1.060 279 F HN -0.099 nan 8.300 nan 0.000 0.534 280 A N 0.113 122.984 122.820 0.084 0.000 2.423 280 A HA 0.084 4.404 4.320 0.000 0.000 0.246 280 A C 1.964 179.588 177.584 0.066 0.000 1.278 280 A CA -0.137 51.981 52.037 0.134 0.000 0.903 280 A CB -0.692 18.382 19.000 0.123 0.000 0.997 280 A HN 0.431 nan 8.150 nan 0.000 0.510 281 K N -0.634 119.746 120.400 -0.033 0.000 2.362 281 K HA -0.018 4.302 4.320 0.000 0.000 0.200 281 K C 1.533 178.078 176.600 -0.092 0.000 1.046 281 K CA 1.319 57.572 56.287 -0.057 0.000 0.952 281 K CB -0.503 31.947 32.500 -0.084 0.000 0.753 281 K HN 0.189 nan 8.250 nan 0.000 0.466 282 G N 0.702 109.386 108.800 -0.193 0.000 2.470 282 G HA2 -0.172 3.788 3.960 0.000 0.000 0.220 282 G HA3 -0.172 3.788 3.960 0.000 0.000 0.220 282 G C 0.820 175.483 174.900 -0.395 0.000 1.121 282 G CA 0.271 45.166 45.100 -0.342 0.000 0.766 282 G HN 0.372 nan 8.290 nan 0.000 0.553 283 F N 0.448 120.389 119.950 -0.015 0.000 2.765 283 F HA 0.350 4.877 4.527 0.000 0.000 0.302 283 F C 1.544 177.331 175.800 -0.020 0.000 1.111 283 F CA -0.542 57.451 58.000 -0.012 0.000 1.359 283 F CB 0.338 39.335 39.000 -0.005 0.000 1.097 283 F HN -0.162 nan 8.300 nan 0.000 0.577 284 R N 1.115 121.667 120.500 0.086 0.000 2.594 284 R HA 0.058 4.398 4.340 0.000 0.000 0.272 284 R C 0.030 176.348 176.300 0.030 0.000 1.074 284 R CA -0.519 55.607 56.100 0.043 0.000 1.105 284 R CB 0.334 30.635 30.300 0.003 0.000 1.008 284 R HN 0.004 nan 8.270 nan 0.000 0.472 285 D N 0.000 120.414 120.400 0.023 0.000 6.856 285 D HA 0.000 4.640 4.640 0.000 0.000 0.175 285 D CA 0.000 54.009 54.000 0.015 0.000 0.868 285 D CB 0.000 40.805 40.800 0.008 0.000 0.688 285 D HN 0.000 nan 8.370 nan 0.000 0.683