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 2v5t_1_A DATA FIRST_RESID 113 DATA SEQUENCE SMLTFREVVS PQEFKQGEDA EVVcRVSSSP APAVSWLYXX XXXTTISDNR DATA SEQUENCE FAMLANNNLQ ILNINKSDEG IYRcEGRVEA RGEIDFRDII VIVNVPPAIS DATA SEQUENCE MPQKSFNATA ERGEEMTFSc RASGSPEPAI SWFRNGKLIE ENEKYILKGS DATA SEQUENCE NTELTVRNII NSDGGPYVcR ATNKAGEDEK QAFLQVFVQ 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 113 S HA 0.000 nan 4.470 nan 0.000 0.327 113 S C 0.000 174.584 174.600 -0.027 0.000 1.055 113 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 113 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 114 M N 2.217 121.802 119.600 -0.025 0.000 2.247 114 M HA 0.570 5.050 4.480 -0.001 0.000 0.326 114 M C -0.425 175.847 176.300 -0.047 0.000 1.134 114 M CA -0.269 55.015 55.300 -0.025 0.000 1.136 114 M CB 0.117 32.710 32.600 -0.012 0.000 1.454 114 M HN 0.103 nan 8.290 nan 0.000 0.467 115 L N 2.416 123.607 121.223 -0.053 0.000 2.559 115 L HA 0.116 4.455 4.340 -0.001 0.000 0.274 115 L C -0.160 176.653 176.870 -0.095 0.000 1.205 115 L CA 0.488 55.258 54.840 -0.117 0.000 0.907 115 L CB 0.137 42.146 42.059 -0.083 0.000 1.153 115 L HN 0.804 nan 8.230 nan 0.000 0.490 116 T N 3.648 118.092 114.554 -0.183 0.000 2.879 116 T HA 0.438 4.787 4.350 -0.001 0.000 0.290 116 T C -0.550 174.027 174.700 -0.204 0.000 0.993 116 T CA -0.352 61.695 62.100 -0.088 0.000 0.975 116 T CB 0.782 69.619 68.868 -0.051 0.000 0.981 116 T HN 0.087 nan 8.240 nan 0.000 0.439 117 F N 3.378 123.313 119.950 -0.025 0.000 2.303 117 F HA 0.348 4.875 4.527 -0.000 0.000 0.368 117 F C 1.831 177.628 175.800 -0.005 0.000 1.105 117 F CA -0.824 57.166 58.000 -0.018 0.000 1.153 117 F CB 0.740 39.722 39.000 -0.029 0.000 1.362 117 F HN 0.414 nan 8.300 nan 0.000 0.511 118 R N 1.319 121.877 120.500 0.097 0.000 2.115 118 R HA -0.024 4.315 4.340 -0.001 0.000 0.226 118 R C 0.172 176.526 176.300 0.090 0.000 1.100 118 R CA 0.784 56.926 56.100 0.071 0.000 0.980 118 R CB 0.169 30.488 30.300 0.032 0.000 0.875 118 R HN 0.512 nan 8.270 nan 0.000 0.445 119 E N 0.844 121.115 120.200 0.117 0.000 2.361 119 E HA 0.148 4.498 4.350 -0.001 0.000 0.270 119 E C -1.210 175.482 176.600 0.154 0.000 0.911 119 E CA -0.323 56.145 56.400 0.114 0.000 0.818 119 E CB 1.772 31.527 29.700 0.091 0.000 1.332 119 E HN 0.025 nan 8.360 nan 0.000 0.402 120 V N 1.586 121.584 119.914 0.140 0.000 2.656 120 V HA 0.340 4.459 4.120 -0.001 0.000 0.312 120 V C 0.042 176.203 176.094 0.112 0.000 1.181 120 V CA -0.795 61.593 62.300 0.146 0.000 1.250 120 V CB 0.425 32.316 31.823 0.112 0.000 1.468 120 V HN 0.304 nan 8.190 nan 0.000 0.651 121 V N 1.654 121.632 119.914 0.107 0.000 2.644 121 V HA 0.302 4.422 4.120 -0.001 0.000 0.305 121 V C 0.745 176.894 176.094 0.091 0.000 1.053 121 V CA 1.469 63.816 62.300 0.078 0.000 1.186 121 V CB 1.054 32.912 31.823 0.058 0.000 0.895 121 V HN 0.880 nan 8.190 nan 0.000 0.490 122 S N 5.690 121.432 115.700 0.070 0.000 2.619 122 S HA 0.695 5.165 4.470 -0.001 0.000 0.280 122 S C -2.544 172.088 174.600 0.053 0.000 1.150 122 S CA -1.077 57.172 58.200 0.080 0.000 0.978 122 S CB 1.790 65.045 63.200 0.092 0.000 1.041 122 S HN 0.683 nan 8.310 nan 0.000 0.485 123 P HA 0.435 nan 4.420 nan 0.000 0.276 123 P C -1.220 176.093 177.300 0.022 0.000 1.252 123 P CA -0.558 62.579 63.100 0.062 0.000 0.802 123 P CB 0.389 32.119 31.700 0.051 0.000 1.035 124 Q N 0.488 120.304 119.800 0.027 0.000 2.322 124 Q HA 0.332 4.672 4.340 -0.001 0.000 0.265 124 Q C -0.610 175.207 176.000 -0.305 0.000 0.985 124 Q CA -0.486 55.233 55.803 -0.139 0.000 0.849 124 Q CB 2.022 30.747 28.738 -0.022 0.000 1.274 124 Q HN 0.404 nan 8.270 nan 0.000 0.449 125 E N 2.190 122.078 120.200 -0.520 0.000 2.204 125 E HA 0.544 4.893 4.350 -0.001 0.000 0.276 125 E C -1.093 175.017 176.600 -0.818 0.000 0.974 125 E CA -0.360 55.785 56.400 -0.425 0.000 0.815 125 E CB 1.335 30.910 29.700 -0.209 0.000 1.119 125 E HN 0.320 nan 8.360 nan 0.000 0.393 126 F N 0.647 120.583 119.950 -0.023 0.000 2.599 126 F HA 0.360 4.886 4.527 -0.001 0.000 0.311 126 F C 0.050 175.829 175.800 -0.034 0.000 1.076 126 F CA -1.084 56.891 58.000 -0.041 0.000 0.937 126 F CB 1.669 40.626 39.000 -0.072 0.000 1.282 126 F HN 0.132 nan 8.300 nan 0.000 0.460 127 K N 1.661 122.149 120.400 0.147 0.000 2.201 127 K HA 0.232 4.552 4.320 -0.001 0.000 0.278 127 K C -0.292 176.341 176.600 0.055 0.000 1.027 127 K CA -0.563 55.766 56.287 0.070 0.000 0.909 127 K CB 1.139 33.660 32.500 0.036 0.000 1.062 127 K HN 0.772 nan 8.250 nan 0.000 0.465 128 Q N 2.233 122.054 119.800 0.035 0.000 2.304 128 Q HA -0.030 4.309 4.340 -0.001 0.000 0.301 128 Q C 0.648 176.644 176.000 -0.007 0.000 1.063 128 Q CA 1.795 57.605 55.803 0.012 0.000 0.947 128 Q CB 0.228 28.973 28.738 0.012 0.000 1.201 128 Q HN 0.944 nan 8.270 nan 0.000 0.389 129 G N 2.436 111.217 108.800 -0.031 0.000 2.241 129 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.244 129 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.244 129 G C -0.103 174.765 174.900 -0.054 0.000 0.998 129 G CA 0.361 45.437 45.100 -0.041 0.000 0.621 129 G HN 0.806 nan 8.290 nan 0.000 0.519 130 E N 0.972 121.145 120.200 -0.045 0.000 2.374 130 E HA 0.488 4.838 4.350 -0.001 0.000 0.260 130 E C -1.079 175.449 176.600 -0.120 0.000 1.101 130 E CA -0.457 55.911 56.400 -0.053 0.000 0.907 130 E CB 0.686 30.385 29.700 -0.001 0.000 1.014 130 E HN 0.071 nan 8.360 nan 0.000 0.427 131 D N 1.404 121.728 120.400 -0.126 0.000 2.422 131 D HA 0.247 4.886 4.640 -0.001 0.000 0.227 131 D C -0.446 175.707 176.300 -0.246 0.000 1.190 131 D CA -0.000 53.883 54.000 -0.193 0.000 0.905 131 D CB 0.781 41.491 40.800 -0.150 0.000 1.034 131 D HN 0.576 nan 8.370 nan 0.000 0.507 132 A N 2.805 125.371 122.820 -0.423 0.000 2.425 132 A HA 0.241 4.561 4.320 -0.001 0.000 0.249 132 A C 0.414 177.643 177.584 -0.591 0.000 1.084 132 A CA -0.343 51.270 52.037 -0.707 0.000 0.781 132 A CB 0.500 18.621 19.000 -1.466 0.000 1.019 132 A HN 0.506 nan 8.150 nan 0.000 0.490 133 E N 2.325 122.294 120.200 -0.385 0.000 2.186 133 E HA 0.463 4.812 4.350 -0.001 0.000 0.255 133 E C -1.470 175.069 176.600 -0.101 0.000 0.881 133 E CA -0.551 55.711 56.400 -0.230 0.000 0.752 133 E CB 1.108 30.766 29.700 -0.070 0.000 1.176 133 E HN 0.408 nan 8.360 nan 0.000 0.421 134 V N 4.935 124.683 119.914 -0.276 0.000 2.427 134 V HA 0.121 4.241 4.120 -0.001 0.000 0.268 134 V C 0.204 176.358 176.094 0.101 0.000 1.046 134 V CA -0.574 61.684 62.300 -0.070 0.000 0.970 134 V CB 1.056 32.640 31.823 -0.398 0.000 1.001 134 V HN 0.478 nan 8.190 nan 0.000 0.476 135 V N 4.985 125.047 119.914 0.248 0.000 2.432 135 V HA 0.256 4.375 4.120 -0.001 0.000 0.271 135 V C 0.175 176.488 176.094 0.366 0.000 1.046 135 V CA -0.204 62.254 62.300 0.264 0.000 0.945 135 V CB 1.234 33.166 31.823 0.180 0.000 0.992 135 V HN 1.030 nan 8.190 nan 0.000 0.471 136 c N 7.728 126.571 118.600 0.406 0.000 2.478 136 c HA 0.552 5.122 4.570 -0.001 0.000 0.334 136 c C 0.059 174.276 174.090 0.211 0.000 1.106 136 c CA -0.871 55.651 56.329 0.323 0.000 1.363 136 c CB 0.165 42.834 42.510 0.266 0.000 1.941 136 c HN 0.957 nan 8.230 nan 0.000 0.436 137 R N 4.337 124.932 120.500 0.159 0.000 2.215 137 R HA 0.601 4.941 4.340 -0.001 0.000 0.337 137 R C -0.663 175.642 176.300 0.008 0.000 1.010 137 R CA -0.222 55.926 56.100 0.080 0.000 0.871 137 R CB 1.579 31.921 30.300 0.070 0.000 1.134 137 R HN 0.540 nan 8.270 nan 0.000 0.477 138 V N 2.499 122.353 119.914 -0.101 0.000 2.604 138 V HA 0.679 4.798 4.120 -0.001 0.000 0.305 138 V C -0.742 175.203 176.094 -0.248 0.000 1.043 138 V CA -0.332 61.758 62.300 -0.349 0.000 0.888 138 V CB 2.117 33.540 31.823 -0.667 0.000 0.995 138 V HN 0.892 nan 8.190 nan 0.000 0.429 139 S N 4.265 119.810 115.700 -0.258 0.000 2.599 139 S HA 0.994 5.463 4.470 -0.001 0.000 0.287 139 S C -0.555 173.951 174.600 -0.157 0.000 1.105 139 S CA -0.015 58.091 58.200 -0.157 0.000 0.899 139 S CB 2.007 65.150 63.200 -0.094 0.000 1.100 139 S HN 1.927 nan 8.310 nan 0.000 0.482 140 S N 0.028 115.666 115.700 -0.104 0.000 2.669 140 S HA 0.771 5.241 4.470 -0.001 0.000 0.266 140 S C -1.215 173.354 174.600 -0.052 0.000 1.149 140 S CA -0.720 57.432 58.200 -0.080 0.000 0.842 140 S CB 1.060 64.208 63.200 -0.088 0.000 1.160 140 S HN 1.363 nan 8.310 nan 0.000 0.487 141 S N 1.554 117.231 115.700 -0.038 0.000 2.736 141 S HA 0.718 5.187 4.470 -0.001 0.000 0.285 141 S C -3.011 171.576 174.600 -0.021 0.000 1.163 141 S CA -1.033 57.151 58.200 -0.027 0.000 1.025 141 S CB 0.813 64.000 63.200 -0.021 0.000 1.030 141 S HN 0.570 nan 8.310 nan 0.000 0.486 142 P HA 0.278 nan 4.420 nan 0.000 0.271 142 P C -0.615 176.670 177.300 -0.025 0.000 1.233 142 P CA -0.343 62.746 63.100 -0.018 0.000 0.789 142 P CB 0.321 32.014 31.700 -0.012 0.000 0.951 143 A N 2.882 125.688 122.820 -0.024 0.000 2.555 143 A HA 0.283 4.603 4.320 -0.001 0.000 0.233 143 A C -1.969 175.594 177.584 -0.034 0.000 1.060 143 A CA -0.503 51.516 52.037 -0.031 0.000 0.759 143 A CB -1.497 17.491 19.000 -0.021 0.000 0.995 143 A HN 0.410 nan 8.150 nan 0.000 0.506 144 P HA 0.443 nan 4.420 nan 0.000 0.278 144 P C -0.654 176.628 177.300 -0.030 0.000 1.238 144 P CA -0.170 62.897 63.100 -0.055 0.000 0.794 144 P CB 1.137 32.772 31.700 -0.109 0.000 0.955 145 A N 2.772 125.583 122.820 -0.015 0.000 2.320 145 A HA 0.512 4.831 4.320 -0.001 0.000 0.287 145 A C -0.315 177.270 177.584 0.002 0.000 1.181 145 A CA -0.402 51.636 52.037 0.003 0.000 0.831 145 A CB 0.108 19.115 19.000 0.012 0.000 1.102 145 A HN 0.372 nan 8.150 nan 0.000 0.513 146 V N 2.450 122.372 119.914 0.014 0.000 2.555 146 V HA 0.634 4.753 4.120 -0.001 0.000 0.302 146 V C 0.157 176.270 176.094 0.032 0.000 1.038 146 V CA -0.296 62.004 62.300 -0.002 0.000 0.887 146 V CB 1.853 33.675 31.823 -0.002 0.000 0.991 146 V HN 0.947 nan 8.190 nan 0.000 0.434 147 S N 2.295 117.987 115.700 -0.013 0.000 2.570 147 S HA 0.685 5.154 4.470 -0.001 0.000 0.286 147 S C -1.632 172.958 174.600 -0.017 0.000 1.099 147 S CA -0.640 57.596 58.200 0.061 0.000 0.913 147 S CB 1.679 64.915 63.200 0.061 0.000 1.085 147 S HN 0.620 nan 8.310 nan 0.000 0.480 148 W N 1.705 123.070 121.300 0.108 0.000 2.573 148 W HA 0.726 5.386 4.660 0.000 0.000 0.326 148 W C -1.073 175.519 176.519 0.121 0.000 1.049 148 W CA -0.476 56.954 57.345 0.142 0.000 1.220 148 W CB 0.914 30.478 29.460 0.173 0.000 1.373 148 W HN 0.333 nan 8.180 nan 0.000 0.507 149 L N 3.085 124.518 121.223 0.350 0.000 2.333 149 L HA 0.662 5.002 4.340 -0.001 0.000 0.263 149 L C -0.757 176.263 176.870 0.249 0.000 1.014 149 L CA -1.079 53.885 54.840 0.207 0.000 0.820 149 L CB 1.463 43.550 42.059 0.047 0.000 1.352 149 L HN 0.488 nan 8.230 nan 0.000 0.421 157 T N 2.608 117.167 114.554 0.007 0.000 2.856 157 T HA 0.542 4.892 4.350 -0.001 0.000 0.306 157 T C 0.319 175.035 174.700 0.026 0.000 1.062 157 T CA -0.476 61.646 62.100 0.037 0.000 1.083 157 T CB -0.238 68.650 68.868 0.035 0.000 0.984 157 T HN 0.519 nan 8.240 nan 0.000 0.542 158 I N 3.111 123.707 120.570 0.042 0.000 2.331 158 I HA 0.293 4.463 4.170 -0.001 0.000 0.292 158 I C 0.154 176.242 176.117 -0.049 0.000 0.998 158 I CA -0.320 60.953 61.300 -0.045 0.000 1.267 158 I CB 1.707 39.670 38.000 -0.061 0.000 1.386 158 I HN 0.504 nan 8.210 nan 0.000 0.476 159 S N 4.963 120.605 115.700 -0.097 0.000 2.317 159 S HA 0.260 4.729 4.470 -0.001 0.000 0.144 159 S C -0.862 173.706 174.600 -0.054 0.000 1.660 159 S CA -0.658 57.516 58.200 -0.044 0.000 1.273 159 S CB 0.317 63.505 63.200 -0.020 0.000 1.330 159 S HN 0.630 nan 8.310 nan 0.000 0.395 160 D N 0.902 121.284 120.400 -0.031 0.000 2.645 160 D HA 0.226 4.865 4.640 -0.001 0.000 0.228 160 D C 0.651 177.050 176.300 0.165 0.000 1.148 160 D CA -0.459 53.575 54.000 0.058 0.000 0.860 160 D CB 1.571 42.390 40.800 0.033 0.000 1.548 160 D HN 0.295 nan 8.370 nan 0.000 0.460 161 N N 1.511 120.287 118.700 0.128 0.000 2.381 161 N HA -0.098 4.642 4.740 -0.001 0.000 0.182 161 N C 1.082 176.631 175.510 0.066 0.000 1.025 161 N CA 1.246 54.345 53.050 0.081 0.000 0.888 161 N CB 0.196 38.710 38.487 0.045 0.000 0.965 161 N HN 0.253 nan 8.380 nan 0.000 0.438 162 R N -1.483 119.078 120.500 0.100 0.000 2.300 162 R HA 0.168 4.507 4.340 -0.001 0.000 0.199 162 R C -0.462 175.681 176.300 -0.261 0.000 0.920 162 R CA 0.050 56.085 56.100 -0.108 0.000 1.046 162 R CB 0.166 30.333 30.300 -0.221 0.000 0.984 162 R HN 0.165 nan 8.270 nan 0.000 0.493 163 F N 0.471 120.360 119.950 -0.102 0.000 2.443 163 F HA 0.595 5.121 4.527 -0.001 0.000 0.335 163 F C 0.206 175.945 175.800 -0.101 0.000 1.104 163 F CA -0.870 57.053 58.000 -0.129 0.000 1.013 163 F CB 1.867 40.805 39.000 -0.103 0.000 1.136 163 F HN -0.137 nan 8.300 nan 0.000 0.470 164 A N 3.821 126.649 122.820 0.012 0.000 2.605 164 A HA 0.607 4.926 4.320 -0.001 0.000 0.294 164 A C -1.495 176.064 177.584 -0.042 0.000 1.062 164 A CA -0.764 51.276 52.037 0.005 0.000 0.682 164 A CB 1.607 20.598 19.000 -0.015 0.000 1.278 164 A HN 0.790 nan 8.150 nan 0.000 0.410 165 M N 2.685 122.297 119.600 0.020 0.000 2.188 165 M HA 0.498 4.977 4.480 -0.001 0.000 0.357 165 M C -0.924 175.397 176.300 0.035 0.000 1.204 165 M CA -0.426 54.902 55.300 0.047 0.000 1.095 165 M CB 0.287 32.994 32.600 0.179 0.000 1.604 165 M HN 0.683 nan 8.290 nan 0.000 0.464 166 L N 3.241 124.478 121.223 0.023 0.000 2.479 166 L HA 0.343 4.682 4.340 -0.001 0.000 0.249 166 L C 1.470 178.370 176.870 0.049 0.000 1.178 166 L CA -0.380 54.471 54.840 0.019 0.000 0.811 166 L CB 0.489 42.548 42.059 0.001 0.000 1.187 166 L HN 0.927 nan 8.230 nan 0.000 0.480 167 A N 1.100 123.941 122.820 0.034 0.000 1.972 167 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 167 A C 1.530 179.143 177.584 0.048 0.000 1.169 167 A CA 1.841 53.901 52.037 0.038 0.000 0.635 167 A CB -0.846 18.168 19.000 0.024 0.000 0.810 167 A HN 0.921 nan 8.150 nan 0.000 0.446 168 N N -1.047 117.685 118.700 0.054 0.000 2.449 168 N HA 0.015 4.755 4.740 -0.001 0.000 0.191 168 N C 0.144 175.717 175.510 0.104 0.000 1.161 168 N CA 0.735 53.824 53.050 0.065 0.000 0.863 168 N CB -0.933 37.589 38.487 0.058 0.000 0.980 168 N HN 0.662 nan 8.380 nan 0.000 0.458 169 N N -2.296 116.484 118.700 0.134 0.000 2.980 169 N HA -0.192 4.548 4.740 -0.001 0.000 0.219 169 N C -1.018 174.733 175.510 0.402 0.000 0.883 169 N CA 0.656 53.842 53.050 0.226 0.000 1.018 169 N CB -1.149 37.441 38.487 0.173 0.000 1.041 169 N HN 0.251 nan 8.380 nan 0.000 0.592 170 N N 1.163 120.023 118.700 0.266 0.000 2.415 170 N HA 0.276 5.016 4.740 -0.001 0.000 0.248 170 N C -0.356 175.136 175.510 -0.030 0.000 1.271 170 N CA -0.131 53.061 53.050 0.235 0.000 0.913 170 N CB 0.552 39.100 38.487 0.101 0.000 1.129 170 N HN 0.226 nan 8.380 nan 0.000 0.444 171 L N 0.964 121.874 121.223 -0.522 0.000 2.275 171 L HA 0.267 4.606 4.340 -0.001 0.000 0.288 171 L C 0.079 176.604 176.870 -0.575 0.000 1.046 171 L CA -0.190 54.116 54.840 -0.889 0.000 0.805 171 L CB 0.708 41.642 42.059 -1.875 0.000 1.193 171 L HN 0.441 nan 8.230 nan 0.000 0.426 172 Q N 5.116 124.670 119.800 -0.410 0.000 2.241 172 Q HA 0.546 4.885 4.340 -0.001 0.000 0.254 172 Q C -1.396 174.296 176.000 -0.513 0.000 0.917 172 Q CA -0.485 55.083 55.803 -0.392 0.000 0.919 172 Q CB 1.159 29.745 28.738 -0.254 0.000 1.237 172 Q HN 0.772 nan 8.270 nan 0.000 0.434 173 I N 5.631 125.819 120.570 -0.636 0.000 2.466 173 I HA 0.237 4.406 4.170 -0.001 0.000 0.279 173 I C -0.478 175.281 176.117 -0.596 0.000 1.033 173 I CA -0.570 60.215 61.300 -0.858 0.000 1.123 173 I CB 1.129 38.522 38.000 -1.012 0.000 1.237 173 I HN 0.528 nan 8.210 nan 0.000 0.460 174 L N 5.673 126.611 121.223 -0.475 0.000 2.456 174 L HA 0.104 4.444 4.340 -0.001 0.000 0.272 174 L C 1.287 177.991 176.870 -0.277 0.000 1.189 174 L CA 0.240 54.898 54.840 -0.304 0.000 0.846 174 L CB 0.020 41.950 42.059 -0.215 0.000 1.111 174 L HN 0.797 nan 8.230 nan 0.000 0.475 175 N N 2.445 121.025 118.700 -0.200 0.000 2.696 175 N HA -0.219 4.520 4.740 -0.001 0.000 0.256 175 N C -0.148 175.265 175.510 -0.162 0.000 1.031 175 N CA -0.212 52.751 53.050 -0.146 0.000 0.730 175 N CB -0.324 38.097 38.487 -0.109 0.000 0.894 175 N HN 0.519 nan 8.380 nan 0.000 0.544 176 I N 0.944 121.396 120.570 -0.197 0.000 2.692 176 I HA -0.006 4.164 4.170 -0.001 0.000 0.284 176 I C 0.519 176.577 176.117 -0.098 0.000 1.159 176 I CA 0.089 61.266 61.300 -0.206 0.000 1.423 176 I CB 0.446 38.287 38.000 -0.265 0.000 1.380 176 I HN 0.412 nan 8.210 nan 0.000 0.580 177 N N 4.518 123.180 118.700 -0.063 0.000 2.328 177 N HA 0.223 4.962 4.740 -0.001 0.000 0.299 177 N C 0.305 175.830 175.510 0.025 0.000 1.179 177 N CA -0.698 52.346 53.050 -0.011 0.000 0.793 177 N CB 1.737 40.223 38.487 -0.000 0.000 1.366 177 N HN 0.456 nan 8.380 nan 0.000 0.493 178 K N 0.439 120.861 120.400 0.037 0.000 2.074 178 K HA -0.132 4.188 4.320 -0.001 0.000 0.209 178 K C 1.324 177.970 176.600 0.077 0.000 1.048 178 K CA 2.263 58.584 56.287 0.057 0.000 0.926 178 K CB -0.595 31.934 32.500 0.048 0.000 0.713 178 K HN 0.613 nan 8.250 nan 0.000 0.444 179 S N -0.195 115.548 115.700 0.071 0.000 2.507 179 S HA -0.077 4.392 4.470 -0.001 0.000 0.235 179 S C 1.085 175.760 174.600 0.124 0.000 0.988 179 S CA 1.022 59.276 58.200 0.091 0.000 0.944 179 S CB -0.203 63.041 63.200 0.074 0.000 0.762 179 S HN 0.276 nan 8.310 nan 0.000 0.526 180 D N 1.494 121.967 120.400 0.121 0.000 2.347 180 D HA 0.055 4.694 4.640 -0.001 0.000 0.215 180 D C 0.616 177.070 176.300 0.257 0.000 0.976 180 D CA 0.319 54.419 54.000 0.165 0.000 0.884 180 D CB -0.252 40.610 40.800 0.103 0.000 0.915 180 D HN 0.658 nan 8.370 nan 0.000 0.526 181 E N 0.139 120.474 120.200 0.225 0.000 2.502 181 E HA 0.266 4.615 4.350 -0.001 0.000 0.261 181 E C 0.453 177.265 176.600 0.354 0.000 0.974 181 E CA 0.149 56.710 56.400 0.269 0.000 0.936 181 E CB 0.406 30.215 29.700 0.181 0.000 0.926 181 E HN 0.208 nan 8.360 nan 0.000 0.459 182 G N 2.785 111.837 108.800 0.420 0.000 2.345 182 G HA2 0.114 4.073 3.960 -0.001 0.000 0.285 182 G HA3 0.114 4.073 3.960 -0.001 0.000 0.285 182 G C -1.327 173.794 174.900 0.369 0.000 1.297 182 G CA -0.915 44.400 45.100 0.358 0.000 0.875 182 G HN 0.495 nan 8.290 nan 0.000 0.506 183 I N 0.995 121.657 120.570 0.154 0.000 2.321 183 I HA 0.440 4.610 4.170 -0.001 0.000 0.291 183 I C -0.976 175.229 176.117 0.145 0.000 0.998 183 I CA -0.575 60.827 61.300 0.169 0.000 1.227 183 I CB 1.152 39.177 38.000 0.043 0.000 1.368 183 I HN 0.349 nan 8.210 nan 0.000 0.466 184 Y N 5.125 125.641 120.300 0.360 0.000 2.377 184 Y HA 0.506 5.055 4.550 -0.001 0.000 0.339 184 Y C 0.202 176.328 175.900 0.377 0.000 1.011 184 Y CA -0.772 57.602 58.100 0.458 0.000 1.093 184 Y CB 1.521 40.295 38.460 0.525 0.000 1.201 184 Y HN 0.462 nan 8.280 nan 0.000 0.455 185 R N 2.517 123.257 120.500 0.401 0.000 2.338 185 R HA 0.583 4.922 4.340 -0.001 0.000 0.317 185 R C -1.387 174.891 176.300 -0.036 0.000 0.968 185 R CA -0.446 55.744 56.100 0.151 0.000 0.849 185 R CB 0.715 31.012 30.300 -0.006 0.000 1.128 185 R HN 0.858 nan 8.270 nan 0.000 0.448 186 c N 4.930 123.347 118.600 -0.305 0.000 2.265 186 c HA 0.355 4.925 4.570 -0.001 0.000 0.332 186 c C -0.160 173.813 174.090 -0.195 0.000 1.248 186 c CA -0.346 55.541 56.329 -0.738 0.000 1.727 186 c CB 0.052 42.067 42.510 -0.825 0.000 2.348 186 c HN 0.932 nan 8.230 nan 0.000 0.519 187 E N 4.283 124.393 120.200 -0.149 0.000 2.158 187 E HA 0.591 4.941 4.350 -0.001 0.000 0.271 187 E C -0.143 176.506 176.600 0.083 0.000 0.911 187 E CA -0.312 56.134 56.400 0.077 0.000 0.767 187 E CB 1.594 31.319 29.700 0.042 0.000 1.120 187 E HN 0.906 nan 8.360 nan 0.000 0.405 188 G N 3.713 112.634 108.800 0.201 0.000 2.416 188 G HA2 0.555 4.515 3.960 -0.001 0.000 0.329 188 G HA3 0.555 4.515 3.960 -0.001 0.000 0.329 188 G C -0.880 174.055 174.900 0.057 0.000 1.173 188 G CA -0.718 44.413 45.100 0.051 0.000 0.929 188 G HN 0.511 nan 8.290 nan 0.000 0.475 189 R N 1.142 121.650 120.500 0.013 0.000 2.538 189 R HA 0.361 4.700 4.340 -0.001 0.000 0.292 189 R C -1.133 175.165 176.300 -0.003 0.000 1.008 189 R CA -0.805 55.306 56.100 0.019 0.000 0.896 189 R CB 2.717 33.033 30.300 0.027 0.000 1.187 189 R HN 0.312 nan 8.270 nan 0.000 0.440 190 V N 3.852 123.764 119.914 -0.004 0.000 2.313 190 V HA 0.030 4.149 4.120 -0.001 0.000 0.252 190 V C 1.108 177.203 176.094 0.000 0.000 1.112 190 V CA 0.160 62.454 62.300 -0.010 0.000 0.984 190 V CB 0.391 32.206 31.823 -0.014 0.000 1.157 190 V HN 0.834 nan 8.190 nan 0.000 0.493 191 E N 3.457 123.658 120.200 0.001 0.000 2.204 191 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 191 E C 2.240 178.842 176.600 0.005 0.000 0.990 191 E CA 1.201 57.605 56.400 0.006 0.000 0.821 191 E CB 0.066 29.770 29.700 0.007 0.000 0.750 191 E HN 0.825 nan 8.360 nan 0.000 0.477 192 A N 1.399 124.220 122.820 0.002 0.000 2.019 192 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 192 A C 1.876 179.461 177.584 0.002 0.000 1.164 192 A CA 1.075 53.112 52.037 0.001 0.000 0.644 192 A CB -0.119 18.881 19.000 -0.001 0.000 0.805 192 A HN 0.081 nan 8.150 nan 0.000 0.449 193 R N -1.766 118.735 120.500 0.002 0.000 2.472 193 R HA 0.271 4.611 4.340 -0.001 0.000 0.279 193 R C 0.975 177.279 176.300 0.008 0.000 0.953 193 R CA 0.388 56.491 56.100 0.004 0.000 1.088 193 R CB 0.195 30.496 30.300 0.002 0.000 1.197 193 R HN 0.564 nan 8.270 nan 0.000 0.536 194 G N 2.258 111.064 108.800 0.010 0.000 2.258 194 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.274 194 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.274 194 G C -0.317 174.596 174.900 0.020 0.000 1.021 194 G CA 0.392 45.501 45.100 0.015 0.000 0.798 194 G HN 0.415 nan 8.290 nan 0.000 0.507 195 E N -0.683 119.528 120.200 0.019 0.000 2.227 195 E HA 0.648 4.998 4.350 -0.001 0.000 0.282 195 E C 0.336 176.961 176.600 0.041 0.000 1.015 195 E CA -0.397 56.018 56.400 0.026 0.000 0.823 195 E CB 1.284 30.993 29.700 0.016 0.000 1.081 195 E HN 0.388 nan 8.360 nan 0.000 0.396 196 I N 2.365 122.973 120.570 0.063 0.000 2.569 196 I HA 0.339 4.509 4.170 -0.001 0.000 0.290 196 I C -0.813 175.389 176.117 0.142 0.000 1.088 196 I CA -0.736 60.624 61.300 0.100 0.000 1.047 196 I CB 2.019 40.079 38.000 0.099 0.000 1.237 196 I HN 0.476 nan 8.210 nan 0.000 0.421 197 D N 5.092 125.614 120.400 0.202 0.000 2.579 197 D HA 0.738 5.377 4.640 -0.001 0.000 0.257 197 D C -1.487 174.998 176.300 0.308 0.000 1.176 197 D CA -0.092 54.023 54.000 0.192 0.000 0.914 197 D CB 2.509 43.439 40.800 0.217 0.000 1.431 197 D HN 0.280 nan 8.370 nan 0.000 0.454 198 F N -1.265 118.646 119.950 -0.066 0.000 2.686 198 F HA 0.755 5.282 4.527 -0.001 0.000 0.311 198 F C -1.300 174.136 175.800 -0.607 0.000 1.128 198 F CA -0.990 56.862 58.000 -0.246 0.000 0.946 198 F CB 1.237 40.163 39.000 -0.123 0.000 1.336 198 F HN 0.029 nan 8.300 nan 0.000 0.457 199 R N 1.033 121.311 120.500 -0.371 0.000 2.673 199 R HA 0.369 4.709 4.340 -0.001 0.000 0.281 199 R C -1.932 174.371 176.300 0.004 0.000 0.991 199 R CA -0.861 55.047 56.100 -0.319 0.000 0.896 199 R CB 2.148 32.109 30.300 -0.565 0.000 1.201 199 R HN 0.719 nan 8.270 nan 0.000 0.457 200 D N 2.410 122.858 120.400 0.080 0.000 2.198 200 D HA 0.447 5.087 4.640 -0.001 0.000 0.245 200 D C -0.005 176.383 176.300 0.148 0.000 1.079 200 D CA -0.179 53.904 54.000 0.138 0.000 0.854 200 D CB 1.680 42.561 40.800 0.135 0.000 1.148 200 D HN 0.307 nan 8.370 nan 0.000 0.456 201 I N 2.718 123.437 120.570 0.248 0.000 2.418 201 I HA 0.294 4.463 4.170 -0.001 0.000 0.287 201 I C 0.147 176.457 176.117 0.322 0.000 1.008 201 I CA -0.759 60.708 61.300 0.278 0.000 1.104 201 I CB 1.740 39.961 38.000 0.369 0.000 1.264 201 I HN 0.115 nan 8.210 nan 0.000 0.438 202 I N 6.730 127.443 120.570 0.238 0.000 2.452 202 I HA 0.115 4.285 4.170 -0.001 0.000 0.287 202 I C -0.157 176.121 176.117 0.268 0.000 1.079 202 I CA -0.242 61.203 61.300 0.241 0.000 1.387 202 I CB 0.763 38.857 38.000 0.156 0.000 1.404 202 I HN 0.221 nan 8.210 nan 0.000 0.522 203 V N 7.981 128.109 119.914 0.357 0.000 2.370 203 V HA 0.350 4.469 4.120 -0.001 0.000 0.279 203 V C 0.275 176.535 176.094 0.277 0.000 1.029 203 V CA -0.465 62.037 62.300 0.336 0.000 0.870 203 V CB 1.342 33.345 31.823 0.299 0.000 0.984 203 V HN 0.411 nan 8.190 nan 0.000 0.451 204 I N 5.617 126.317 120.570 0.217 0.000 2.441 204 I HA 0.467 4.637 4.170 -0.001 0.000 0.295 204 I C -0.185 176.032 176.117 0.166 0.000 0.994 204 I CA -0.597 60.795 61.300 0.153 0.000 1.144 204 I CB 2.013 40.060 38.000 0.079 0.000 1.314 204 I HN 0.224 nan 8.210 nan 0.000 0.445 205 V N 6.348 126.343 119.914 0.135 0.000 2.378 205 V HA 0.356 4.475 4.120 -0.001 0.000 0.288 205 V C 0.045 176.184 176.094 0.074 0.000 1.016 205 V CA -0.916 61.456 62.300 0.120 0.000 0.840 205 V CB 1.461 33.345 31.823 0.102 0.000 0.994 205 V HN 0.629 nan 8.190 nan 0.000 0.431 206 N N 3.295 122.029 118.700 0.058 0.000 2.518 206 N HA 0.528 5.267 4.740 -0.001 0.000 0.283 206 N C -0.662 174.866 175.510 0.030 0.000 1.119 206 N CA -0.215 52.855 53.050 0.034 0.000 0.983 206 N CB 2.260 40.756 38.487 0.016 0.000 1.139 206 N HN 0.393 nan 8.380 nan 0.000 0.465 207 V N 3.346 123.274 119.914 0.023 0.000 2.483 207 V HA 0.360 4.479 4.120 -0.001 0.000 0.297 207 V C -2.207 173.893 176.094 0.009 0.000 1.027 207 V CA -1.801 60.509 62.300 0.017 0.000 0.855 207 V CB 2.074 33.909 31.823 0.020 0.000 0.995 207 V HN 0.525 nan 8.190 nan 0.000 0.424 208 P HA 0.257 nan 4.420 nan 0.000 0.269 208 P C -2.693 174.605 177.300 -0.003 0.000 1.215 208 P CA -1.328 61.771 63.100 -0.002 0.000 0.780 208 P CB -0.145 31.551 31.700 -0.006 0.000 0.898 209 P HA 0.263 nan 4.420 nan 0.000 0.271 209 P C -0.984 176.308 177.300 -0.012 0.000 1.218 209 P CA 0.190 63.285 63.100 -0.010 0.000 0.780 209 P CB 0.406 32.096 31.700 -0.018 0.000 0.901 210 A N 3.438 126.253 122.820 -0.008 0.000 2.411 210 A HA 0.523 4.842 4.320 -0.001 0.000 0.285 210 A C -0.477 177.103 177.584 -0.007 0.000 1.129 210 A CA -0.607 51.426 52.037 -0.008 0.000 0.736 210 A CB 0.296 19.296 19.000 -0.001 0.000 1.186 210 A HN 0.432 nan 8.150 nan 0.000 0.445 211 I N 1.731 122.292 120.570 -0.015 0.000 2.474 211 I HA 0.254 4.423 4.170 -0.001 0.000 0.287 211 I C 0.849 176.969 176.117 0.006 0.000 1.048 211 I CA 0.056 61.347 61.300 -0.015 0.000 1.383 211 I CB 1.782 39.757 38.000 -0.043 0.000 1.412 211 I HN 0.575 nan 8.210 nan 0.000 0.531 212 S N 8.050 123.763 115.700 0.021 0.000 2.438 212 S HA 0.507 4.976 4.470 -0.001 0.000 0.316 212 S C -0.460 174.180 174.600 0.065 0.000 1.084 212 S CA -0.746 57.478 58.200 0.040 0.000 1.107 212 S CB 0.440 63.667 63.200 0.044 0.000 0.981 212 S HN 0.615 nan 8.310 nan 0.000 0.466 213 M N 7.809 127.455 119.600 0.077 0.000 1.998 213 M HA 0.404 4.884 4.480 -0.001 0.000 0.289 213 M C -2.294 174.080 176.300 0.123 0.000 0.886 213 M CA -2.032 53.344 55.300 0.128 0.000 0.853 213 M CB 1.362 34.038 32.600 0.128 0.000 1.462 213 M HN 0.380 nan 8.290 nan 0.000 0.375 214 P HA -0.121 nan 4.420 nan 0.000 0.217 214 P C -0.376 176.962 177.300 0.062 0.000 1.150 214 P CA 1.171 64.319 63.100 0.080 0.000 0.832 214 P CB 0.184 31.931 31.700 0.079 0.000 0.787 215 Q N -0.299 119.556 119.800 0.092 0.000 2.322 215 Q HA 0.226 4.565 4.340 -0.001 0.000 0.265 215 Q C 0.261 176.291 176.000 0.051 0.000 0.985 215 Q CA -0.462 55.318 55.803 -0.038 0.000 0.849 215 Q CB 1.035 29.648 28.738 -0.208 0.000 1.274 215 Q HN -0.061 nan 8.270 nan 0.000 0.449 216 K N 1.181 121.579 120.400 -0.004 0.000 2.380 216 K HA 0.253 4.572 4.320 -0.001 0.000 0.198 216 K C -0.457 176.245 176.600 0.170 0.000 1.070 216 K CA 0.073 56.459 56.287 0.165 0.000 1.040 216 K CB 1.189 33.776 32.500 0.146 0.000 0.903 216 K HN 0.349 nan 8.250 nan 0.000 0.549 217 S N 0.717 116.348 115.700 -0.115 0.000 2.502 217 S HA 0.576 5.046 4.470 -0.001 0.000 0.304 217 S C -0.993 173.439 174.600 -0.280 0.000 1.097 217 S CA -0.647 57.542 58.200 -0.019 0.000 1.045 217 S CB 0.807 63.998 63.200 -0.013 0.000 1.019 217 S HN 0.025 nan 8.310 nan 0.000 0.481 218 F N 1.667 121.721 119.950 0.173 0.000 2.588 218 F HA 0.543 5.069 4.527 -0.001 0.000 0.310 218 F C 0.153 176.039 175.800 0.144 0.000 1.082 218 F CA -0.965 57.147 58.000 0.186 0.000 0.929 218 F CB 1.799 40.981 39.000 0.304 0.000 1.254 218 F HN 0.348 nan 8.300 nan 0.000 0.455 219 N N 1.125 120.009 118.700 0.306 0.000 2.292 219 N HA 0.861 5.600 4.740 -0.001 0.000 0.303 219 N C -1.279 174.368 175.510 0.229 0.000 1.140 219 N CA -0.702 52.483 53.050 0.225 0.000 0.788 219 N CB 2.250 40.945 38.487 0.347 0.000 1.361 219 N HN 0.803 nan 8.380 nan 0.000 0.489 220 A N -0.046 122.883 122.820 0.181 0.000 2.610 220 A HA 0.740 5.060 4.320 -0.001 0.000 0.291 220 A C -1.119 176.593 177.584 0.213 0.000 1.086 220 A CA -0.562 51.578 52.037 0.173 0.000 0.677 220 A CB 1.099 20.161 19.000 0.104 0.000 1.278 220 A HN 0.409 nan 8.150 nan 0.000 0.414 221 T N 1.459 116.124 114.554 0.185 0.000 2.797 221 T HA 0.647 4.997 4.350 -0.001 0.000 0.279 221 T C 0.359 175.124 174.700 0.108 0.000 0.991 221 T CA 0.369 62.581 62.100 0.188 0.000 0.979 221 T CB 1.416 70.381 68.868 0.163 0.000 0.943 221 T HN 1.408 nan 8.240 nan 0.000 0.444 222 A N 2.486 125.366 122.820 0.099 0.000 2.445 222 A HA 0.446 4.766 4.320 -0.001 0.000 0.242 222 A C 0.731 178.344 177.584 0.048 0.000 1.075 222 A CA -0.223 51.851 52.037 0.063 0.000 0.777 222 A CB -0.318 18.718 19.000 0.060 0.000 1.013 222 A HN 1.010 nan 8.150 nan 0.000 0.493 223 E N -0.440 119.777 120.200 0.029 0.000 2.637 223 E HA -0.214 4.136 4.350 -0.001 0.000 0.265 223 E C 0.156 176.766 176.600 0.017 0.000 1.073 223 E CA 1.009 57.420 56.400 0.019 0.000 0.778 223 E CB -1.166 28.547 29.700 0.021 0.000 1.362 223 E HN 0.724 nan 8.360 nan 0.000 0.413 224 R N -0.488 120.022 120.500 0.017 0.000 2.565 224 R HA 0.220 4.559 4.340 -0.001 0.000 0.347 224 R C 1.190 177.491 176.300 0.001 0.000 1.010 224 R CA 0.368 56.475 56.100 0.013 0.000 1.126 224 R CB 1.060 31.374 30.300 0.023 0.000 1.331 224 R HN 0.261 nan 8.270 nan 0.000 0.552 225 G N 1.648 110.444 108.800 -0.007 0.000 2.153 225 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.252 225 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.252 225 G C -0.120 174.764 174.900 -0.027 0.000 0.994 225 G CA 0.130 45.217 45.100 -0.021 0.000 0.698 225 G HN 0.393 nan 8.290 nan 0.000 0.521 226 E N 0.577 120.766 120.200 -0.018 0.000 2.390 226 E HA 0.445 4.794 4.350 -0.001 0.000 0.261 226 E C 0.677 177.243 176.600 -0.057 0.000 1.076 226 E CA 0.394 56.779 56.400 -0.024 0.000 0.905 226 E CB 0.485 30.187 29.700 0.003 0.000 0.984 226 E HN 0.770 nan 8.360 nan 0.000 0.427 227 E N 1.441 121.593 120.200 -0.080 0.000 2.359 227 E HA 0.632 4.982 4.350 -0.001 0.000 0.266 227 E C -1.112 175.380 176.600 -0.180 0.000 0.920 227 E CA -1.013 55.302 56.400 -0.141 0.000 0.788 227 E CB 1.728 31.339 29.700 -0.149 0.000 1.279 227 E HN 0.213 nan 8.360 nan 0.000 0.438 228 M N 0.941 120.347 119.600 -0.323 0.000 2.433 228 M HA 0.371 4.850 4.480 -0.001 0.000 0.290 228 M C -1.730 174.092 176.300 -0.796 0.000 1.173 228 M CA -0.119 54.910 55.300 -0.452 0.000 0.905 228 M CB 2.765 35.102 32.600 -0.438 0.000 1.692 228 M HN 0.590 nan 8.290 nan 0.000 0.462 229 T N 4.906 119.050 114.554 -0.683 0.000 2.779 229 T HA 0.679 5.028 4.350 -0.001 0.000 0.280 229 T C -1.084 173.152 174.700 -0.774 0.000 0.987 229 T CA -0.120 61.555 62.100 -0.709 0.000 0.966 229 T CB 0.206 68.878 68.868 -0.327 0.000 0.933 229 T HN 0.440 nan 8.240 nan 0.000 0.442 230 F N 1.243 120.858 119.950 -0.559 0.000 2.422 230 F HA 0.581 5.107 4.527 -0.001 0.000 0.333 230 F C 0.945 176.702 175.800 -0.070 0.000 1.095 230 F CA -0.991 56.739 58.000 -0.451 0.000 1.038 230 F CB 1.459 40.096 39.000 -0.606 0.000 1.156 230 F HN 0.354 nan 8.300 nan 0.000 0.483 231 S N 1.542 117.494 115.700 0.419 0.000 2.482 231 S HA 0.616 5.085 4.470 -0.001 0.000 0.303 231 S C -1.248 173.624 174.600 0.454 0.000 1.091 231 S CA -0.584 57.849 58.200 0.389 0.000 1.057 231 S CB 1.575 64.931 63.200 0.260 0.000 1.031 231 S HN 0.688 nan 8.310 nan 0.000 0.485 232 c N 3.568 122.415 118.600 0.412 0.000 2.505 232 c HA 0.536 5.105 4.570 -0.001 0.000 0.342 232 c C -0.223 173.941 174.090 0.125 0.000 1.121 232 c CA -0.777 55.669 56.329 0.196 0.000 1.306 232 c CB 0.547 43.030 42.510 -0.045 0.000 1.897 232 c HN 0.887 nan 8.230 nan 0.000 0.446 233 R N 2.256 122.806 120.500 0.083 0.000 2.832 233 R HA 0.911 5.250 4.340 -0.001 0.000 0.271 233 R C -0.723 175.593 176.300 0.026 0.000 0.996 233 R CA -0.538 55.597 56.100 0.059 0.000 0.977 233 R CB 1.946 32.285 30.300 0.066 0.000 1.168 233 R HN 0.704 nan 8.270 nan 0.000 0.482 234 A N 0.910 123.741 122.820 0.018 0.000 2.449 234 A HA 0.526 4.846 4.320 -0.001 0.000 0.302 234 A C -0.463 177.129 177.584 0.012 0.000 1.048 234 A CA -0.735 51.306 52.037 0.006 0.000 0.708 234 A CB 1.674 20.666 19.000 -0.012 0.000 1.274 234 A HN 0.764 nan 8.150 nan 0.000 0.410 235 S N 0.677 116.383 115.700 0.011 0.000 2.693 235 S HA 0.948 5.417 4.470 -0.001 0.000 0.276 235 S C 0.305 174.911 174.600 0.010 0.000 1.192 235 S CA -0.068 58.140 58.200 0.014 0.000 0.994 235 S CB 1.497 64.706 63.200 0.016 0.000 1.012 235 S HN 2.614 nan 8.310 nan 0.000 0.550 236 G N -0.274 108.534 108.800 0.014 0.000 2.321 236 G HA2 0.420 4.379 3.960 -0.001 0.000 0.339 236 G HA3 0.420 4.379 3.960 -0.001 0.000 0.339 236 G C -1.379 173.531 174.900 0.016 0.000 1.518 236 G CA -0.741 44.367 45.100 0.012 0.000 0.994 236 G HN 1.128 nan 8.290 nan 0.000 0.668 237 S N 1.699 117.410 115.700 0.017 0.000 2.619 237 S HA 0.737 5.207 4.470 -0.001 0.000 0.280 237 S C -2.825 171.785 174.600 0.017 0.000 1.150 237 S CA -0.860 57.353 58.200 0.021 0.000 0.978 237 S CB 2.814 66.031 63.200 0.029 0.000 1.041 237 S HN 0.581 nan 8.310 nan 0.000 0.485 238 P HA 0.090 nan 4.420 nan 0.000 0.271 238 P C -0.202 177.107 177.300 0.014 0.000 1.244 238 P CA -0.491 62.618 63.100 0.015 0.000 0.793 238 P CB 0.354 32.061 31.700 0.012 0.000 0.984 239 E N 1.610 121.819 120.200 0.016 0.000 2.694 239 E HA -0.037 4.312 4.350 -0.001 0.000 0.250 239 E C -1.918 174.690 176.600 0.012 0.000 0.963 239 E CA -1.129 55.280 56.400 0.016 0.000 0.949 239 E CB -0.350 29.360 29.700 0.018 0.000 0.911 239 E HN 0.208 nan 8.360 nan 0.000 0.500 240 P HA 0.106 nan 4.420 nan 0.000 0.275 240 P C -1.405 175.899 177.300 0.006 0.000 1.227 240 P CA -0.223 62.879 63.100 0.004 0.000 0.781 240 P CB 1.331 33.029 31.700 -0.002 0.000 0.906 241 A N 3.909 126.733 122.820 0.007 0.000 2.328 241 A HA 0.489 4.808 4.320 -0.001 0.000 0.284 241 A C -0.044 177.541 177.584 0.001 0.000 1.160 241 A CA -0.539 51.505 52.037 0.011 0.000 0.818 241 A CB -0.257 18.752 19.000 0.016 0.000 1.087 241 A HN 0.497 nan 8.150 nan 0.000 0.504 242 I N 2.600 123.170 120.570 -0.000 0.000 2.359 242 I HA 0.403 4.572 4.170 -0.001 0.000 0.294 242 I C 0.309 176.408 176.117 -0.031 0.000 0.987 242 I CA -0.048 61.228 61.300 -0.040 0.000 1.225 242 I CB 1.889 39.868 38.000 -0.035 0.000 1.366 242 I HN 0.767 nan 8.210 nan 0.000 0.466 243 S N 3.817 119.466 115.700 -0.085 0.000 2.569 243 S HA 0.645 5.114 4.470 -0.001 0.000 0.280 243 S C -1.540 172.925 174.600 -0.225 0.000 1.111 243 S CA -0.916 57.228 58.200 -0.092 0.000 0.887 243 S CB 1.487 64.637 63.200 -0.085 0.000 1.095 243 S HN 0.471 nan 8.310 nan 0.000 0.476 244 W N 0.644 121.780 121.300 -0.274 0.000 2.627 244 W HA 0.763 5.423 4.660 -0.001 0.000 0.339 244 W C -1.118 175.097 176.519 -0.506 0.000 1.058 244 W CA -0.717 56.517 57.345 -0.185 0.000 1.223 244 W CB 1.219 30.610 29.460 -0.114 0.000 1.389 244 W HN 0.587 nan 8.180 nan 0.000 0.541 245 F N 1.768 121.812 119.950 0.157 0.000 2.576 245 F HA 0.594 5.120 4.527 -0.001 0.000 0.313 245 F C -0.050 175.748 175.800 -0.003 0.000 1.078 245 F CA -1.299 56.721 58.000 0.035 0.000 0.921 245 F CB 2.113 41.098 39.000 -0.025 0.000 1.232 245 F HN 0.002 nan 8.300 nan 0.000 0.459 246 R N 1.668 122.217 120.500 0.082 0.000 2.502 246 R HA 0.409 4.749 4.340 -0.001 0.000 0.298 246 R C -0.864 175.405 176.300 -0.051 0.000 1.018 246 R CA -1.064 54.982 56.100 -0.090 0.000 0.899 246 R CB 0.259 30.471 30.300 -0.146 0.000 1.181 246 R HN 0.747 nan 8.270 nan 0.000 0.444 247 N N 3.258 121.902 118.700 -0.093 0.000 2.725 247 N HA -0.241 4.498 4.740 -0.001 0.000 0.249 247 N C 0.498 176.007 175.510 -0.003 0.000 1.103 247 N CA 0.895 53.913 53.050 -0.054 0.000 0.707 247 N CB -0.789 37.672 38.487 -0.044 0.000 1.043 247 N HN 1.070 nan 8.380 nan 0.000 0.553 248 G N -1.022 107.795 108.800 0.030 0.000 2.184 248 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.264 248 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.264 248 G C -0.016 174.998 174.900 0.190 0.000 0.975 248 G CA 0.900 46.031 45.100 0.050 0.000 0.642 248 G HN 0.475 nan 8.290 nan 0.000 0.536 249 K N -0.005 120.508 120.400 0.188 0.000 2.185 249 K HA 0.621 4.940 4.320 -0.001 0.000 0.269 249 K C 0.185 176.859 176.600 0.123 0.000 0.987 249 K CA -1.052 55.336 56.287 0.168 0.000 0.865 249 K CB 2.032 34.572 32.500 0.067 0.000 1.090 249 K HN 0.149 nan 8.250 nan 0.000 0.450 250 L N 4.302 125.536 121.223 0.018 0.000 2.559 250 L HA 0.085 4.425 4.340 -0.001 0.000 0.274 250 L C -0.606 176.106 176.870 -0.263 0.000 1.205 250 L CA 0.654 55.259 54.840 -0.392 0.000 0.907 250 L CB 0.025 41.930 42.059 -0.256 0.000 1.153 250 L HN 0.516 nan 8.230 nan 0.000 0.490 251 I N 5.461 125.825 120.570 -0.342 0.000 2.371 251 I HA 0.211 4.380 4.170 -0.001 0.000 0.290 251 I C 0.191 176.208 176.117 -0.167 0.000 1.028 251 I CA -0.132 61.004 61.300 -0.274 0.000 1.345 251 I CB 0.646 38.412 38.000 -0.390 0.000 1.407 251 I HN 0.676 nan 8.210 nan 0.000 0.501 252 E N 5.010 125.168 120.200 -0.070 0.000 2.227 252 E HA 0.245 4.594 4.350 -0.001 0.000 0.268 252 E C -0.782 175.850 176.600 0.052 0.000 0.907 252 E CA -0.847 55.545 56.400 -0.014 0.000 0.786 252 E CB 1.957 31.654 29.700 -0.004 0.000 1.191 252 E HN 0.484 nan 8.360 nan 0.000 0.411 253 E N 2.302 122.524 120.200 0.036 0.000 2.414 253 E HA -0.031 4.318 4.350 -0.001 0.000 0.263 253 E C -0.469 176.161 176.600 0.049 0.000 1.000 253 E CA 0.312 56.742 56.400 0.049 0.000 0.914 253 E CB 0.329 30.038 29.700 0.015 0.000 0.948 253 E HN 0.530 nan 8.360 nan 0.000 0.444 254 N N 2.049 120.777 118.700 0.047 0.000 3.622 254 N HA -0.014 4.725 4.740 -0.001 0.000 0.352 254 N C 0.027 175.518 175.510 -0.032 0.000 1.559 254 N CA -0.495 52.562 53.050 0.012 0.000 0.801 254 N CB 0.097 38.599 38.487 0.026 0.000 2.399 254 N HN 0.410 nan 8.380 nan 0.000 0.545 255 E N -0.668 119.497 120.200 -0.058 0.000 2.208 255 E HA -0.087 4.263 4.350 -0.001 0.000 0.193 255 E C 0.749 177.259 176.600 -0.150 0.000 0.988 255 E CA 1.001 57.349 56.400 -0.086 0.000 0.828 255 E CB 0.058 29.713 29.700 -0.074 0.000 0.763 255 E HN 0.396 nan 8.360 nan 0.000 0.478 256 K N -0.033 120.223 120.400 -0.240 0.000 2.128 256 K HA -0.004 4.316 4.320 -0.001 0.000 0.202 256 K C -0.306 175.970 176.600 -0.541 0.000 1.050 256 K CA 0.801 56.806 56.287 -0.471 0.000 0.966 256 K CB 0.233 32.285 32.500 -0.747 0.000 0.759 256 K HN -0.067 nan 8.250 nan 0.000 0.454 257 Y N 0.726 120.979 120.300 -0.079 0.000 2.341 257 Y HA 0.403 4.953 4.550 -0.001 0.000 0.338 257 Y C -0.383 175.442 175.900 -0.126 0.000 0.965 257 Y CA -1.644 56.384 58.100 -0.119 0.000 1.108 257 Y CB 1.223 39.626 38.460 -0.094 0.000 1.180 257 Y HN -0.191 nan 8.280 nan 0.000 0.458 258 I N 5.073 125.630 120.570 -0.020 0.000 2.377 258 I HA 0.372 4.542 4.170 -0.001 0.000 0.293 258 I C -0.508 175.550 176.117 -0.099 0.000 0.987 258 I CA -1.291 59.971 61.300 -0.062 0.000 1.185 258 I CB 1.219 39.164 38.000 -0.093 0.000 1.341 258 I HN 0.519 nan 8.210 nan 0.000 0.455 259 L N 6.021 127.205 121.223 -0.066 0.000 2.313 259 L HA 0.516 4.855 4.340 -0.001 0.000 0.283 259 L C -0.184 176.668 176.870 -0.031 0.000 1.013 259 L CA -0.561 54.241 54.840 -0.064 0.000 0.816 259 L CB 1.564 43.610 42.059 -0.021 0.000 1.236 259 L HN 0.436 nan 8.230 nan 0.000 0.419 260 K N 0.897 121.282 120.400 -0.025 0.000 2.443 260 K HA 0.719 5.039 4.320 -0.001 0.000 0.251 260 K C 0.028 176.644 176.600 0.027 0.000 0.972 260 K CA -0.173 56.111 56.287 -0.006 0.000 0.833 260 K CB 2.054 34.538 32.500 -0.026 0.000 1.317 260 K HN 0.586 nan 8.250 nan 0.000 0.441 261 G N 1.440 110.256 108.800 0.027 0.000 2.351 261 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.297 261 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.297 261 G C -0.308 174.626 174.900 0.057 0.000 1.054 261 G CA 0.672 45.797 45.100 0.040 0.000 1.123 261 G HN 0.784 nan 8.290 nan 0.000 0.512 262 S N -0.713 115.018 115.700 0.050 0.000 3.682 262 S HA -0.261 4.209 4.470 -0.001 0.000 0.354 262 S C 1.250 175.903 174.600 0.088 0.000 1.034 262 S CA 1.245 59.479 58.200 0.056 0.000 1.084 262 S CB -1.190 62.038 63.200 0.048 0.000 0.903 262 S HN 2.015 nan 8.310 nan 0.000 0.470 263 N N -2.001 116.765 118.700 0.109 0.000 2.828 263 N HA -0.195 4.545 4.740 -0.001 0.000 0.248 263 N C 0.971 176.684 175.510 0.338 0.000 1.044 263 N CA 1.891 55.061 53.050 0.200 0.000 0.851 263 N CB -2.144 36.458 38.487 0.193 0.000 1.136 263 N HN 0.961 nan 8.380 nan 0.000 0.572 264 T N -3.373 111.321 114.554 0.233 0.000 3.067 264 T HA 0.049 4.398 4.350 -0.001 0.000 0.261 264 T C 0.372 175.266 174.700 0.324 0.000 1.110 264 T CA 0.641 62.905 62.100 0.274 0.000 1.113 264 T CB 0.357 69.320 68.868 0.159 0.000 0.917 264 T HN 0.266 nan 8.240 nan 0.000 0.499 265 E N 0.966 121.273 120.200 0.178 0.000 2.185 265 E HA 0.500 4.850 4.350 -0.001 0.000 0.261 265 E C -1.675 174.804 176.600 -0.201 0.000 0.879 265 E CA -0.857 55.554 56.400 0.019 0.000 0.756 265 E CB 2.071 31.761 29.700 -0.016 0.000 1.152 265 E HN 0.158 nan 8.360 nan 0.000 0.416 266 L N 2.594 123.491 121.223 -0.543 0.000 2.282 266 L HA 0.402 4.742 4.340 -0.001 0.000 0.288 266 L C -0.744 175.718 176.870 -0.679 0.000 1.033 266 L CA 0.093 54.454 54.840 -0.798 0.000 0.807 266 L CB 1.662 42.749 42.059 -1.621 0.000 1.209 266 L HN 0.300 nan 8.230 nan 0.000 0.423 267 T N 4.840 119.113 114.554 -0.469 0.000 2.758 267 T HA 0.518 4.867 4.350 -0.001 0.000 0.285 267 T C -0.538 173.949 174.700 -0.355 0.000 0.981 267 T CA -0.355 61.471 62.100 -0.457 0.000 0.965 267 T CB 1.262 69.955 68.868 -0.292 0.000 0.927 267 T HN 0.367 nan 8.240 nan 0.000 0.448 268 V N 5.444 125.079 119.914 -0.464 0.000 2.383 268 V HA 0.414 4.533 4.120 -0.001 0.000 0.275 268 V C 0.553 176.499 176.094 -0.247 0.000 1.036 268 V CA -0.760 61.382 62.300 -0.263 0.000 0.889 268 V CB 0.845 32.522 31.823 -0.245 0.000 0.985 268 V HN 0.717 nan 8.190 nan 0.000 0.459 269 R N 3.530 123.899 120.500 -0.218 0.000 2.573 269 R HA 0.426 4.765 4.340 -0.001 0.000 0.272 269 R C 0.168 176.383 176.300 -0.142 0.000 1.009 269 R CA -0.811 55.185 56.100 -0.173 0.000 1.059 269 R CB 0.444 30.647 30.300 -0.161 0.000 1.112 269 R HN 0.743 nan 8.270 nan 0.000 0.517 270 N N 1.115 119.754 118.700 -0.103 0.000 2.688 270 N HA -0.207 4.533 4.740 -0.001 0.000 0.258 270 N C -0.638 174.837 175.510 -0.058 0.000 1.016 270 N CA 0.765 53.771 53.050 -0.074 0.000 0.747 270 N CB -1.057 37.385 38.487 -0.076 0.000 0.895 270 N HN 0.527 nan 8.380 nan 0.000 0.543 271 I N 1.317 121.861 120.570 -0.044 0.000 2.668 271 I HA 0.002 4.171 4.170 -0.001 0.000 0.285 271 I C 1.518 177.640 176.117 0.009 0.000 1.168 271 I CA 0.376 61.669 61.300 -0.012 0.000 1.424 271 I CB 0.186 38.186 38.000 0.001 0.000 1.377 271 I HN 0.245 nan 8.210 nan 0.000 0.560 272 I N 1.939 122.522 120.570 0.021 0.000 3.322 272 I HA 0.464 4.634 4.170 -0.001 0.000 0.313 272 I C 0.432 176.575 176.117 0.043 0.000 1.129 272 I CA -1.019 60.298 61.300 0.027 0.000 0.963 272 I CB 1.430 39.439 38.000 0.015 0.000 1.273 272 I HN 0.318 nan 8.210 nan 0.000 0.473 273 N N 0.986 119.710 118.700 0.040 0.000 2.149 273 N HA -0.180 4.559 4.740 -0.001 0.000 0.188 273 N C 1.639 177.178 175.510 0.048 0.000 1.019 273 N CA 1.901 54.977 53.050 0.043 0.000 0.857 273 N CB -0.198 38.311 38.487 0.038 0.000 0.997 273 N HN 0.771 nan 8.380 nan 0.000 0.426 274 S N -0.393 115.334 115.700 0.045 0.000 2.595 274 S HA -0.026 4.443 4.470 -0.001 0.000 0.235 274 S C 0.785 175.430 174.600 0.074 0.000 0.974 274 S CA 0.690 58.918 58.200 0.047 0.000 0.942 274 S CB 0.030 63.251 63.200 0.037 0.000 0.766 274 S HN 0.174 nan 8.310 nan 0.000 0.536 275 D N 1.776 122.240 120.400 0.107 0.000 2.349 275 D HA 0.190 4.829 4.640 -0.001 0.000 0.215 275 D C 1.128 177.572 176.300 0.241 0.000 1.016 275 D CA 0.309 54.433 54.000 0.206 0.000 0.870 275 D CB -0.229 40.696 40.800 0.209 0.000 0.917 275 D HN 0.538 nan 8.370 nan 0.000 0.524 276 G N -0.278 108.606 108.800 0.141 0.000 2.594 276 G HA2 0.427 4.386 3.960 -0.001 0.000 0.243 276 G HA3 0.427 4.386 3.960 -0.001 0.000 0.243 276 G C 0.675 175.634 174.900 0.098 0.000 1.229 276 G CA 0.429 45.609 45.100 0.133 0.000 0.843 276 G HN 0.354 nan 8.290 nan 0.000 0.578 277 G N 0.939 109.822 108.800 0.138 0.000 2.466 277 G HA2 0.069 4.029 3.960 -0.001 0.000 0.316 277 G HA3 0.069 4.029 3.960 -0.001 0.000 0.316 277 G C -3.143 171.654 174.900 -0.171 0.000 1.270 277 G CA -0.230 44.912 45.100 0.071 0.000 0.982 277 G HN 0.808 nan 8.290 nan 0.000 0.506 278 P HA 0.656 nan 4.420 nan 0.000 0.285 278 P C -1.550 175.341 177.300 -0.682 0.000 1.269 278 P CA -0.355 62.208 63.100 -0.895 0.000 0.844 278 P CB 1.019 31.947 31.700 -1.286 0.000 1.094 279 Y N -0.811 119.254 120.300 -0.392 0.000 2.442 279 Y HA 0.410 4.959 4.550 -0.001 0.000 0.344 279 Y C -0.066 175.795 175.900 -0.065 0.000 0.976 279 Y CA -0.877 57.124 58.100 -0.164 0.000 1.040 279 Y CB 2.276 40.598 38.460 -0.230 0.000 1.228 279 Y HN 0.002 nan 8.280 nan 0.000 0.451 280 V N 3.021 123.035 119.914 0.167 0.000 2.459 280 V HA 0.447 4.567 4.120 -0.001 0.000 0.295 280 V C -0.427 175.667 176.094 -0.001 0.000 1.029 280 V CA -0.989 61.345 62.300 0.057 0.000 0.874 280 V CB 1.401 33.224 31.823 -0.001 0.000 0.985 280 V HN 0.996 nan 8.190 nan 0.000 0.438 281 c N 5.088 123.468 118.600 -0.365 0.000 2.329 281 c HA 0.827 5.397 4.570 -0.001 0.000 0.329 281 c C -0.177 173.707 174.090 -0.344 0.000 1.275 281 c CA -1.033 54.837 56.329 -0.765 0.000 1.726 281 c CB 0.481 42.035 42.510 -1.594 0.000 2.291 281 c HN 0.916 nan 8.230 nan 0.000 0.514 282 R N 2.365 122.750 120.500 -0.192 0.000 2.637 282 R HA 0.777 5.117 4.340 -0.001 0.000 0.291 282 R C -0.643 175.603 176.300 -0.091 0.000 0.963 282 R CA -0.313 55.732 56.100 -0.092 0.000 0.901 282 R CB 2.196 32.498 30.300 0.003 0.000 1.160 282 R HN 0.974 nan 8.270 nan 0.000 0.457 283 A N 1.463 124.237 122.820 -0.078 0.000 2.335 283 A HA 0.557 4.876 4.320 -0.001 0.000 0.304 283 A C -0.496 177.069 177.584 -0.032 0.000 1.118 283 A CA -0.672 51.332 52.037 -0.054 0.000 0.757 283 A CB 1.396 20.361 19.000 -0.058 0.000 1.188 283 A HN 0.719 nan 8.150 nan 0.000 0.460 284 T N 0.271 114.816 114.554 -0.015 0.000 2.886 284 T HA 0.730 5.079 4.350 -0.001 0.000 0.292 284 T C -0.596 174.101 174.700 -0.004 0.000 1.012 284 T CA -0.660 61.434 62.100 -0.010 0.000 0.982 284 T CB 1.251 70.119 68.868 -0.000 0.000 1.018 284 T HN 0.986 nan 8.240 nan 0.000 0.451 285 N N 1.103 119.800 118.700 -0.006 0.000 3.157 285 N HA 0.355 5.094 4.740 -0.001 0.000 0.291 285 N C 0.866 176.373 175.510 -0.005 0.000 1.515 285 N CA -1.241 51.808 53.050 -0.002 0.000 0.807 285 N CB 1.555 40.043 38.487 0.001 0.000 1.672 285 N HN 0.623 nan 8.380 nan 0.000 0.592 286 K N -1.255 119.143 120.400 -0.004 0.000 2.280 286 K HA -0.011 4.308 4.320 -0.001 0.000 0.202 286 K C 1.392 177.986 176.600 -0.010 0.000 1.047 286 K CA 1.465 57.747 56.287 -0.008 0.000 0.942 286 K CB -0.145 32.349 32.500 -0.010 0.000 0.739 286 K HN 0.473 nan 8.250 nan 0.000 0.457 287 A N 1.194 124.010 122.820 -0.008 0.000 2.238 287 A HA 0.391 4.711 4.320 -0.001 0.000 0.210 287 A C 0.826 178.404 177.584 -0.010 0.000 1.179 287 A CA 0.483 52.516 52.037 -0.007 0.000 0.827 287 A CB 0.154 19.153 19.000 -0.001 0.000 0.856 287 A HN 0.580 nan 8.150 nan 0.000 0.488 288 G N -1.387 107.406 108.800 -0.012 0.000 2.343 288 G HA2 0.418 4.378 3.960 -0.001 0.000 0.289 288 G HA3 0.418 4.378 3.960 -0.001 0.000 0.289 288 G C -1.563 173.324 174.900 -0.021 0.000 1.295 288 G CA -0.136 44.953 45.100 -0.017 0.000 0.869 288 G HN 0.284 nan 8.290 nan 0.000 0.522 289 E N -0.560 119.623 120.200 -0.028 0.000 2.356 289 E HA 0.533 4.883 4.350 -0.001 0.000 0.275 289 E C -1.980 174.595 176.600 -0.042 0.000 0.904 289 E CA -0.689 55.689 56.400 -0.037 0.000 0.757 289 E CB 2.710 32.381 29.700 -0.048 0.000 1.232 289 E HN 0.435 nan 8.360 nan 0.000 0.442 290 D N 1.499 121.870 120.400 -0.049 0.000 2.490 290 D HA 0.318 4.957 4.640 -0.001 0.000 0.232 290 D C -1.545 174.710 176.300 -0.075 0.000 1.053 290 D CA -0.286 53.683 54.000 -0.053 0.000 0.914 290 D CB 1.375 42.150 40.800 -0.042 0.000 1.431 290 D HN 0.413 nan 8.370 nan 0.000 0.483 291 E N 1.252 121.406 120.200 -0.077 0.000 2.352 291 E HA 0.467 4.817 4.350 -0.001 0.000 0.280 291 E C -1.238 175.315 176.600 -0.078 0.000 0.930 291 E CA -0.913 55.428 56.400 -0.099 0.000 0.765 291 E CB 1.891 31.521 29.700 -0.117 0.000 1.219 291 E HN 0.231 nan 8.360 nan 0.000 0.434 292 K N 1.414 121.758 120.400 -0.093 0.000 2.477 292 K HA 0.387 4.707 4.320 -0.001 0.000 0.255 292 K C -1.017 175.556 176.600 -0.045 0.000 0.952 292 K CA -0.747 55.512 56.287 -0.047 0.000 0.826 292 K CB 2.847 35.329 32.500 -0.029 0.000 1.331 292 K HN 0.648 nan 8.250 nan 0.000 0.437 293 Q N 1.008 120.813 119.800 0.009 0.000 2.325 293 Q HA 0.602 4.941 4.340 -0.001 0.000 0.270 293 Q C -1.499 174.535 176.000 0.057 0.000 1.020 293 Q CA -0.539 55.257 55.803 -0.012 0.000 0.785 293 Q CB 1.852 30.581 28.738 -0.014 0.000 1.259 293 Q HN 0.749 nan 8.270 nan 0.000 0.452 294 A N 3.643 126.467 122.820 0.008 0.000 2.306 294 A HA 0.782 5.102 4.320 -0.001 0.000 0.330 294 A C -1.418 176.135 177.584 -0.052 0.000 1.146 294 A CA -0.438 51.654 52.037 0.090 0.000 0.827 294 A CB 0.675 19.702 19.000 0.044 0.000 1.178 294 A HN 0.723 nan 8.150 nan 0.000 0.490 295 F N 0.504 120.523 119.950 0.115 0.000 2.507 295 F HA 0.503 5.029 4.527 -0.001 0.000 0.325 295 F C -0.243 175.678 175.800 0.201 0.000 1.116 295 F CA -0.582 57.488 58.000 0.117 0.000 0.930 295 F CB 2.188 41.236 39.000 0.080 0.000 1.146 295 F HN 0.442 nan 8.300 nan 0.000 0.447 296 L N 4.099 125.535 121.223 0.355 0.000 2.265 296 L HA 0.424 4.763 4.340 -0.001 0.000 0.289 296 L C -0.450 176.555 176.870 0.224 0.000 1.033 296 L CA -0.242 54.808 54.840 0.351 0.000 0.814 296 L CB 1.234 43.532 42.059 0.399 0.000 1.203 296 L HN 0.647 nan 8.230 nan 0.000 0.423 297 Q N 3.556 123.424 119.800 0.113 0.000 2.279 297 Q HA 0.538 4.878 4.340 -0.001 0.000 0.256 297 Q C -1.468 174.377 176.000 -0.259 0.000 0.937 297 Q CA -0.532 55.200 55.803 -0.119 0.000 0.933 297 Q CB 1.234 29.810 28.738 -0.269 0.000 1.189 297 Q HN 0.630 nan 8.270 nan 0.000 0.417 298 V N 5.602 125.375 119.914 -0.236 0.000 2.384 298 V HA 0.389 4.509 4.120 -0.001 0.000 0.287 298 V C -0.635 175.326 176.094 -0.221 0.000 1.020 298 V CA -0.584 61.617 62.300 -0.165 0.000 0.850 298 V CB 0.656 32.476 31.823 -0.006 0.000 0.987 298 V HN 0.647 nan 8.190 nan 0.000 0.436 299 F N 3.548 123.541 119.950 0.070 0.000 2.377 299 F HA 0.585 5.112 4.527 -0.001 0.000 0.328 299 F C 0.557 176.383 175.800 0.043 0.000 1.094 299 F CA -0.712 57.320 58.000 0.053 0.000 1.093 299 F CB 1.484 40.513 39.000 0.047 0.000 1.214 299 F HN 0.423 nan 8.300 nan 0.000 0.518 300 V N 0.112 120.173 119.914 0.245 0.000 2.834 300 V HA 0.352 4.471 4.120 -0.001 0.000 0.301 300 V C 0.166 176.335 176.094 0.125 0.000 1.066 300 V CA -1.126 61.260 62.300 0.143 0.000 1.052 300 V CB 0.588 32.472 31.823 0.101 0.000 1.021 300 V HN 0.794 nan 8.190 nan 0.000 0.480 301 Q N 0.000 119.850 119.800 0.083 0.000 2.315 301 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 301 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 301 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 301 Q HN 0.000 nan 8.270 nan 0.000 0.481