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 1fza_1_C DATA FIRST_RESID 88 DATA SEQUENCE KMLEEIMKYE ASILTHDSSI RYLQEIYNSN NQKIVNLKEK VAQLEAQCQE DATA SEQUENCE PCKDTVQIHD ITGKDcQDIA NKGAKQSGLY FIKPLKANQQ FLVYcEIDGS DATA SEQUENCE GNGWTVFQKR LDGSVDFKKN WIQYKEGFGH LSPTGTTEFW LGNEKIHLIS DATA SEQUENCE TQSAIPYALR VELEDWNGRT STADYAMFKV GPEADKYRLT YAYFAGGDAG DATA SEQUENCE DAFDGFDFGD DPSDKFFTSH NGMQFSTWDN DNDKFEGNcA EQDGSGWWMN DATA SEQUENCE KcHAGHLNGV YYQGGTYSKA STPNGYDNGI IWATWKTRWY SMKKTTMKII DATA SEQUENCE PFNRLTIGE 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 88 K HA 0.000 nan 4.320 nan 0.000 0.191 88 K C 0.000 176.587 176.600 -0.022 0.000 0.988 88 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 88 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 89 M N -0.584 119.010 119.600 -0.010 0.000 2.405 89 M HA -0.229 4.249 4.480 -0.003 0.000 0.256 89 M C 0.881 177.177 176.300 -0.006 0.000 1.067 89 M CA 2.261 57.560 55.300 -0.002 0.000 1.073 89 M CB -0.615 31.984 32.600 -0.003 0.000 1.273 89 M HN 0.033 nan 8.290 nan 0.000 0.443 90 L N -0.964 120.245 121.223 -0.023 0.000 3.298 90 L HA 0.264 4.603 4.340 -0.003 0.000 0.296 90 L C 1.521 178.354 176.870 -0.063 0.000 1.237 90 L CA 0.200 55.021 54.840 -0.033 0.000 1.038 90 L CB 0.529 42.577 42.059 -0.019 0.000 1.423 90 L HN 0.249 nan 8.230 nan 0.000 0.605 91 E N -0.147 120.012 120.200 -0.070 0.000 2.086 91 E HA -0.094 4.254 4.350 -0.003 0.000 0.190 91 E C 1.459 177.970 176.600 -0.147 0.000 0.975 91 E CA 0.698 57.047 56.400 -0.086 0.000 0.813 91 E CB 0.305 29.968 29.700 -0.061 0.000 0.768 91 E HN 0.387 nan 8.360 nan 0.000 0.457 92 E N 0.069 120.160 120.200 -0.180 0.000 2.400 92 E HA -0.053 4.295 4.350 -0.003 0.000 0.195 92 E C 1.448 177.658 176.600 -0.649 0.000 1.012 92 E CA 0.143 56.337 56.400 -0.344 0.000 0.875 92 E CB 0.353 29.924 29.700 -0.215 0.000 0.859 92 E HN 0.101 nan 8.360 nan 0.000 0.498 93 I N 0.664 121.037 120.570 -0.327 0.000 2.480 93 I HA -0.125 4.043 4.170 -0.003 0.000 0.251 93 I C 2.238 178.262 176.117 -0.155 0.000 1.124 93 I CA 0.894 62.074 61.300 -0.201 0.000 1.444 93 I CB -0.194 37.810 38.000 0.006 0.000 1.098 93 I HN 0.181 nan 8.210 nan 0.000 0.428 94 M N 0.880 120.400 119.600 -0.133 0.000 2.539 94 M HA -0.225 4.253 4.480 -0.003 0.000 0.261 94 M C 2.070 178.308 176.300 -0.103 0.000 1.069 94 M CA 1.497 56.747 55.300 -0.083 0.000 1.081 94 M CB -0.143 32.418 32.600 -0.067 0.000 1.412 94 M HN 0.267 nan 8.290 nan 0.000 0.482 95 K N -1.302 118.977 120.400 -0.203 0.000 2.211 95 K HA -0.087 4.232 4.320 -0.003 0.000 0.201 95 K C 1.262 177.804 176.600 -0.097 0.000 1.052 95 K CA 0.783 56.961 56.287 -0.182 0.000 0.973 95 K CB -0.457 31.894 32.500 -0.249 0.000 0.766 95 K HN 0.193 nan 8.250 nan 0.000 0.466 96 Y N 3.169 123.457 120.300 -0.020 0.000 2.145 96 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 96 Y C 2.047 177.936 175.900 -0.017 0.000 1.145 96 Y CA 1.487 59.576 58.100 -0.018 0.000 1.148 96 Y CB -0.799 37.658 38.460 -0.005 0.000 0.981 96 Y HN 0.370 nan 8.280 nan 0.000 0.507 97 E N -0.285 119.993 120.200 0.130 0.000 2.515 97 E HA 0.020 4.368 4.350 -0.003 0.000 0.201 97 E C 1.571 178.192 176.600 0.035 0.000 1.071 97 E CA 0.806 57.249 56.400 0.071 0.000 0.880 97 E CB -0.176 29.553 29.700 0.049 0.000 0.828 97 E HN 0.371 nan 8.360 nan 0.000 0.540 98 A N 0.620 123.452 122.820 0.021 0.000 2.127 98 A HA 0.153 4.471 4.320 -0.003 0.000 0.204 98 A C 2.086 179.659 177.584 -0.019 0.000 1.243 98 A CA 0.357 52.391 52.037 -0.005 0.000 0.887 98 A CB 0.241 19.226 19.000 -0.025 0.000 0.933 98 A HN 0.201 nan 8.150 nan 0.000 0.479 99 S N 0.480 116.168 115.700 -0.020 0.000 2.406 99 S HA -0.062 4.407 4.470 -0.003 0.000 0.224 99 S C 1.927 176.449 174.600 -0.130 0.000 1.030 99 S CA 0.978 59.116 58.200 -0.103 0.000 0.958 99 S CB -0.614 62.516 63.200 -0.117 0.000 0.811 99 S HN 0.650 nan 8.310 nan 0.000 0.489 100 I N -0.424 120.138 120.570 -0.013 0.000 2.657 100 I HA -0.126 4.042 4.170 -0.003 0.000 0.261 100 I C 1.539 177.696 176.117 0.067 0.000 1.212 100 I CA 1.043 62.382 61.300 0.066 0.000 1.453 100 I CB -0.403 37.645 38.000 0.080 0.000 1.092 100 I HN 0.190 nan 8.210 nan 0.000 0.452 101 L N 0.983 122.221 121.223 0.025 0.000 2.102 101 L HA -0.039 4.299 4.340 -0.003 0.000 0.202 101 L C 2.678 179.568 176.870 0.034 0.000 1.076 101 L CA 1.831 56.688 54.840 0.030 0.000 0.761 101 L CB -1.268 40.799 42.059 0.013 0.000 0.921 101 L HN 0.150 nan 8.230 nan 0.000 0.444 102 T N -1.702 112.847 114.554 -0.008 0.000 2.778 102 T HA -0.232 4.116 4.350 -0.003 0.000 0.269 102 T C 1.779 176.523 174.700 0.074 0.000 1.050 102 T CA 1.717 63.810 62.100 -0.012 0.000 1.137 102 T CB -0.394 68.420 68.868 -0.090 0.000 0.860 102 T HN 0.461 nan 8.240 nan 0.000 0.468 103 H N -0.094 118.994 119.070 0.031 0.000 2.343 103 H HA -0.018 4.536 4.556 -0.004 0.000 0.303 103 H C 2.377 177.727 175.328 0.036 0.000 1.068 103 H CA 0.728 56.795 56.048 0.033 0.000 1.359 103 H CB 0.042 29.820 29.762 0.027 0.000 1.402 103 H HN 0.140 nan 8.280 nan 0.000 0.515 104 D N 0.340 120.840 120.400 0.167 0.000 2.228 104 D HA -0.157 4.481 4.640 -0.003 0.000 0.203 104 D C 2.306 178.662 176.300 0.093 0.000 0.988 104 D CA 1.420 55.480 54.000 0.100 0.000 0.864 104 D CB -0.058 40.786 40.800 0.072 0.000 0.928 104 D HN 0.403 nan 8.370 nan 0.000 0.469 105 S N -1.039 114.719 115.700 0.096 0.000 2.357 105 S HA -0.086 4.382 4.470 -0.003 0.000 0.221 105 S C 2.249 176.927 174.600 0.131 0.000 1.031 105 S CA 1.379 59.631 58.200 0.087 0.000 0.982 105 S CB -0.439 62.794 63.200 0.054 0.000 0.853 105 S HN 0.106 nan 8.310 nan 0.000 0.458 106 S N 1.987 117.775 115.700 0.148 0.000 2.359 106 S HA -0.010 4.458 4.470 -0.003 0.000 0.224 106 S C 1.772 176.476 174.600 0.173 0.000 1.035 106 S CA 1.427 59.744 58.200 0.195 0.000 1.018 106 S CB -0.622 62.684 63.200 0.176 0.000 0.876 106 S HN 0.403 nan 8.310 nan 0.000 0.448 107 I N 1.810 122.442 120.570 0.103 0.000 2.091 107 I HA -0.202 3.967 4.170 -0.003 0.000 0.239 107 I C 2.439 178.594 176.117 0.063 0.000 1.061 107 I CA 1.484 62.815 61.300 0.051 0.000 1.317 107 I CB -0.667 37.352 38.000 0.030 0.000 1.031 107 I HN 0.162 nan 8.210 nan 0.000 0.401 108 R N -0.983 119.569 120.500 0.086 0.000 2.096 108 R HA -0.278 4.060 4.340 -0.003 0.000 0.240 108 R C 2.424 178.801 176.300 0.127 0.000 1.139 108 R CA 2.146 58.300 56.100 0.090 0.000 0.952 108 R CB -0.926 29.428 30.300 0.090 0.000 0.854 108 R HN 0.406 nan 8.270 nan 0.000 0.436 109 Y N 1.718 122.036 120.300 0.030 0.000 2.128 109 Y HA -0.211 4.337 4.550 -0.003 0.000 0.284 109 Y C 1.842 177.765 175.900 0.038 0.000 1.154 109 Y CA 1.481 59.600 58.100 0.031 0.000 1.149 109 Y CB -0.438 38.039 38.460 0.029 0.000 0.976 109 Y HN -0.021 nan 8.280 nan 0.000 0.505 110 L N -0.066 121.045 121.223 -0.186 0.000 2.083 110 L HA -0.260 4.079 4.340 -0.003 0.000 0.209 110 L C 2.492 179.286 176.870 -0.127 0.000 1.083 110 L CA 1.704 56.375 54.840 -0.281 0.000 0.752 110 L CB -0.702 41.276 42.059 -0.136 0.000 0.899 110 L HN 0.325 nan 8.230 nan 0.000 0.433 111 Q N -0.067 119.712 119.800 -0.035 0.000 2.084 111 Q HA -0.248 4.090 4.340 -0.003 0.000 0.202 111 Q C 2.059 178.095 176.000 0.061 0.000 0.978 111 Q CA 1.422 57.255 55.803 0.049 0.000 0.844 111 Q CB -0.084 28.682 28.738 0.047 0.000 0.898 111 Q HN 0.408 nan 8.270 nan 0.000 0.426 112 E N 0.466 120.673 120.200 0.011 0.000 2.209 112 E HA -0.158 4.190 4.350 -0.003 0.000 0.196 112 E C 1.593 178.174 176.600 -0.032 0.000 0.993 112 E CA 0.881 57.291 56.400 0.016 0.000 0.819 112 E CB 0.102 29.849 29.700 0.079 0.000 0.745 112 E HN 0.335 nan 8.360 nan 0.000 0.477 113 I N -0.846 119.655 120.570 -0.115 0.000 2.429 113 I HA -0.171 3.997 4.170 -0.003 0.000 0.247 113 I C 1.969 178.062 176.117 -0.040 0.000 1.099 113 I CA 0.459 61.691 61.300 -0.115 0.000 1.422 113 I CB -0.209 37.651 38.000 -0.234 0.000 1.112 113 I HN 0.197 nan 8.210 nan 0.000 0.430 114 Y N 2.638 122.869 120.300 -0.114 0.000 2.139 114 Y HA -0.349 4.201 4.550 -0.001 0.000 0.282 114 Y C 2.300 178.169 175.900 -0.051 0.000 1.179 114 Y CA 1.862 59.917 58.100 -0.075 0.000 1.161 114 Y CB -0.513 37.906 38.460 -0.069 0.000 0.970 114 Y HN 0.216 nan 8.280 nan 0.000 0.511 115 N N 0.125 118.710 118.700 -0.191 0.000 2.062 115 N HA -0.175 4.563 4.740 -0.003 0.000 0.191 115 N C 2.109 177.494 175.510 -0.208 0.000 1.042 115 N CA 1.984 54.873 53.050 -0.268 0.000 0.845 115 N CB -0.931 37.513 38.487 -0.072 0.000 1.024 115 N HN 0.545 nan 8.380 nan 0.000 0.424 116 S N 0.586 116.219 115.700 -0.113 0.000 2.462 116 S HA -0.066 4.402 4.470 -0.003 0.000 0.243 116 S C 1.511 176.053 174.600 -0.097 0.000 1.003 116 S CA 0.939 59.090 58.200 -0.081 0.000 0.970 116 S CB -0.469 62.706 63.200 -0.041 0.000 0.762 116 S HN 0.335 nan 8.310 nan 0.000 0.510 117 N N 1.452 120.069 118.700 -0.138 0.000 2.251 117 N HA 0.054 4.792 4.740 -0.003 0.000 0.181 117 N C 1.083 176.502 175.510 -0.152 0.000 1.019 117 N CA 0.727 53.704 53.050 -0.122 0.000 0.862 117 N CB -0.162 38.262 38.487 -0.104 0.000 0.992 117 N HN 0.305 nan 8.380 nan 0.000 0.429 118 N N 1.206 119.754 118.700 -0.255 0.000 2.443 118 N HA -0.142 4.596 4.740 -0.003 0.000 0.184 118 N C 1.579 177.004 175.510 -0.141 0.000 1.037 118 N CA 0.749 53.662 53.050 -0.228 0.000 0.896 118 N CB -0.083 38.201 38.487 -0.337 0.000 0.959 118 N HN 0.299 nan 8.380 nan 0.000 0.442 119 Q N 1.306 121.033 119.800 -0.123 0.000 1.946 119 Q HA 0.052 4.390 4.340 -0.003 0.000 0.199 119 Q C 1.535 177.498 176.000 -0.061 0.000 0.979 119 Q CA 1.607 57.362 55.803 -0.080 0.000 0.834 119 Q CB -0.286 28.412 28.738 -0.067 0.000 0.899 119 Q HN 0.031 nan 8.270 nan 0.000 0.431 120 K N -0.022 120.345 120.400 -0.055 0.000 2.228 120 K HA -0.138 4.180 4.320 -0.003 0.000 0.205 120 K C 1.942 178.518 176.600 -0.039 0.000 1.045 120 K CA 1.359 57.622 56.287 -0.040 0.000 0.931 120 K CB -0.257 32.222 32.500 -0.034 0.000 0.727 120 K HN 0.281 nan 8.250 nan 0.000 0.458 121 I N -0.393 120.146 120.570 -0.050 0.000 2.141 121 I HA -0.256 3.913 4.170 -0.003 0.000 0.236 121 I C 1.925 178.019 176.117 -0.038 0.000 1.071 121 I CA 1.036 62.310 61.300 -0.044 0.000 1.345 121 I CB -0.371 37.597 38.000 -0.054 0.000 1.066 121 I HN -0.081 nan 8.210 nan 0.000 0.406 122 V N 1.545 121.431 119.914 -0.045 0.000 2.546 122 V HA -0.326 3.793 4.120 -0.003 0.000 0.254 122 V C 1.961 178.038 176.094 -0.028 0.000 1.076 122 V CA 2.124 64.403 62.300 -0.036 0.000 1.087 122 V CB -1.119 30.679 31.823 -0.040 0.000 0.674 122 V HN 0.476 nan 8.190 nan 0.000 0.470 123 N N -0.411 118.272 118.700 -0.029 0.000 2.148 123 N HA -0.100 4.638 4.740 -0.003 0.000 0.186 123 N C 1.819 177.318 175.510 -0.019 0.000 1.031 123 N CA 0.927 53.964 53.050 -0.022 0.000 0.848 123 N CB -0.172 38.302 38.487 -0.022 0.000 1.005 123 N HN 0.294 nan 8.380 nan 0.000 0.427 124 L N 2.602 123.812 121.223 -0.020 0.000 2.051 124 L HA -0.213 4.125 4.340 -0.003 0.000 0.214 124 L C 1.908 178.769 176.870 -0.015 0.000 1.076 124 L CA 1.761 56.591 54.840 -0.017 0.000 0.758 124 L CB -0.527 41.522 42.059 -0.017 0.000 0.890 124 L HN 0.048 nan 8.230 nan 0.000 0.433 125 K N -0.685 119.705 120.400 -0.017 0.000 2.063 125 K HA -0.218 4.101 4.320 -0.003 0.000 0.208 125 K C 1.946 178.538 176.600 -0.013 0.000 1.048 125 K CA 2.046 58.325 56.287 -0.014 0.000 0.928 125 K CB -0.153 32.338 32.500 -0.016 0.000 0.713 125 K HN 0.526 nan 8.250 nan 0.000 0.442 126 E N 0.275 120.467 120.200 -0.013 0.000 2.112 126 E HA -0.091 4.257 4.350 -0.003 0.000 0.190 126 E C 1.905 178.499 176.600 -0.011 0.000 0.979 126 E CA 0.503 56.896 56.400 -0.012 0.000 0.814 126 E CB 0.187 29.880 29.700 -0.012 0.000 0.762 126 E HN 0.070 nan 8.360 nan 0.000 0.460 127 K N 0.747 121.140 120.400 -0.011 0.000 2.074 127 K HA -0.154 4.164 4.320 -0.003 0.000 0.209 127 K C 2.388 178.983 176.600 -0.009 0.000 1.048 127 K CA 1.497 57.778 56.287 -0.010 0.000 0.926 127 K CB -0.627 31.867 32.500 -0.010 0.000 0.713 127 K HN 0.243 nan 8.250 nan 0.000 0.444 128 V N -1.281 118.628 119.914 -0.009 0.000 2.453 128 V HA -0.056 4.063 4.120 -0.003 0.000 0.247 128 V C 2.258 178.347 176.094 -0.008 0.000 1.048 128 V CA 1.789 64.084 62.300 -0.009 0.000 1.049 128 V CB -0.877 30.941 31.823 -0.008 0.000 0.672 128 V HN 0.157 nan 8.190 nan 0.000 0.457 129 A N -0.637 122.178 122.820 -0.009 0.000 1.902 129 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 129 A C 2.321 179.900 177.584 -0.008 0.000 1.181 129 A CA 1.945 53.977 52.037 -0.008 0.000 0.623 129 A CB -0.766 18.229 19.000 -0.008 0.000 0.818 129 A HN 0.613 nan 8.150 nan 0.000 0.443 130 Q N -0.855 118.940 119.800 -0.008 0.000 2.077 130 Q HA -0.219 4.119 4.340 -0.003 0.000 0.206 130 Q C 2.096 178.092 176.000 -0.008 0.000 0.989 130 Q CA 1.964 57.762 55.803 -0.008 0.000 0.853 130 Q CB -0.319 28.414 28.738 -0.008 0.000 0.907 130 Q HN 0.621 nan 8.270 nan 0.000 0.418 131 L N 1.041 122.259 121.223 -0.008 0.000 1.973 131 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 131 L C 2.339 179.205 176.870 -0.008 0.000 1.073 131 L CA 2.305 57.140 54.840 -0.008 0.000 0.746 131 L CB -0.878 41.176 42.059 -0.007 0.000 0.891 131 L HN 0.244 nan 8.230 nan 0.000 0.433 132 E N -0.470 119.726 120.200 -0.008 0.000 2.197 132 E HA -0.351 3.998 4.350 -0.003 0.000 0.205 132 E C 1.932 178.527 176.600 -0.008 0.000 1.029 132 E CA 1.558 57.953 56.400 -0.007 0.000 0.828 132 E CB -0.239 29.457 29.700 -0.007 0.000 0.737 132 E HN 0.666 nan 8.360 nan 0.000 0.464 133 A N 0.551 123.366 122.820 -0.008 0.000 1.972 133 A HA -0.207 4.112 4.320 -0.003 0.000 0.219 133 A C 2.102 179.681 177.584 -0.009 0.000 1.169 133 A CA 1.306 53.338 52.037 -0.008 0.000 0.635 133 A CB -0.318 18.677 19.000 -0.008 0.000 0.810 133 A HN 0.255 nan 8.150 nan 0.000 0.446 134 Q N 0.005 119.800 119.800 -0.009 0.000 2.020 134 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 134 Q C 1.298 177.292 176.000 -0.009 0.000 0.982 134 Q CA 1.366 57.164 55.803 -0.009 0.000 0.838 134 Q CB -1.044 27.689 28.738 -0.008 0.000 0.899 134 Q HN 0.705 nan 8.270 nan 0.000 0.423 135 C N 2.632 121.926 119.300 -0.009 0.000 2.485 135 C HA 0.238 4.697 4.460 -0.003 0.000 0.408 135 C C 1.211 176.196 174.990 -0.009 0.000 1.034 135 C CA -0.475 58.538 59.018 -0.009 0.000 1.267 135 C CB -1.126 26.609 27.740 -0.008 0.000 1.703 135 C HN 0.339 nan 8.230 nan 0.000 0.530 136 Q N -0.213 119.581 119.800 -0.010 0.000 2.046 136 Q HA 0.114 4.452 4.340 -0.003 0.000 0.226 136 Q C -0.149 175.843 176.000 -0.012 0.000 0.755 136 Q CA 0.160 55.956 55.803 -0.010 0.000 0.924 136 Q CB 0.823 29.555 28.738 -0.010 0.000 1.188 136 Q HN 0.679 nan 8.270 nan 0.000 0.450 137 E N 3.163 123.356 120.200 -0.013 0.000 2.133 137 E HA 0.334 4.682 4.350 -0.003 0.000 0.274 137 E C -1.864 174.727 176.600 -0.016 0.000 0.930 137 E CA -1.519 54.872 56.400 -0.015 0.000 0.770 137 E CB 1.564 31.254 29.700 -0.016 0.000 1.104 137 E HN 0.126 nan 8.360 nan 0.000 0.403 138 P HA 0.062 nan 4.420 nan 0.000 0.271 138 P C -0.082 177.207 177.300 -0.019 0.000 1.238 138 P CA -0.348 62.742 63.100 -0.017 0.000 0.794 138 P CB 0.573 32.262 31.700 -0.018 0.000 0.959 139 C N 0.739 120.027 119.300 -0.019 0.000 2.634 139 C HA 0.054 4.512 4.460 -0.003 0.000 0.417 139 C C 1.250 176.225 174.990 -0.025 0.000 1.334 139 C CA -0.198 58.808 59.018 -0.021 0.000 1.829 139 C CB -1.207 26.521 27.740 -0.021 0.000 2.665 139 C HN 0.535 nan 8.230 nan 0.000 0.614 140 K N 1.832 122.217 120.400 -0.025 0.000 2.379 140 K HA 0.081 4.399 4.320 -0.003 0.000 0.284 140 K C -0.337 176.243 176.600 -0.033 0.000 1.044 140 K CA 0.105 56.375 56.287 -0.029 0.000 0.974 140 K CB 0.277 32.761 32.500 -0.026 0.000 0.962 140 K HN 0.672 nan 8.250 nan 0.000 0.474 141 D N 3.215 123.592 120.400 -0.039 0.000 2.443 141 D HA 0.016 4.654 4.640 -0.003 0.000 0.221 141 D C 1.141 177.411 176.300 -0.049 0.000 1.097 141 D CA -0.277 53.697 54.000 -0.043 0.000 0.865 141 D CB 1.177 41.949 40.800 -0.047 0.000 1.034 141 D HN 0.662 nan 8.370 nan 0.000 0.511 142 T N 0.248 114.777 114.554 -0.043 0.000 2.822 142 T HA -0.173 4.176 4.350 -0.003 0.000 0.270 142 T C 1.137 175.806 174.700 -0.052 0.000 1.064 142 T CA 1.081 63.157 62.100 -0.042 0.000 1.131 142 T CB -0.594 68.256 68.868 -0.031 0.000 0.858 142 T HN 0.215 nan 8.240 nan 0.000 0.483 143 V N 0.005 119.884 119.914 -0.058 0.000 2.455 143 V HA 0.670 4.789 4.120 -0.003 0.000 0.273 143 V C -0.430 175.595 176.094 -0.114 0.000 1.045 143 V CA -0.933 61.324 62.300 -0.072 0.000 0.976 143 V CB 0.659 32.447 31.823 -0.058 0.000 0.993 143 V HN 0.330 nan 8.190 nan 0.000 0.475 144 Q N 4.152 123.853 119.800 -0.165 0.000 2.399 144 Q HA 0.765 5.103 4.340 -0.003 0.000 0.276 144 Q C -0.894 174.850 176.000 -0.427 0.000 1.098 144 Q CA -0.595 55.053 55.803 -0.259 0.000 0.827 144 Q CB 2.422 31.007 28.738 -0.255 0.000 1.386 144 Q HN 0.901 nan 8.270 nan 0.000 0.443 145 I N 1.396 121.667 120.570 -0.498 0.000 2.569 145 I HA 0.391 4.559 4.170 -0.003 0.000 0.296 145 I C -0.827 174.827 176.117 -0.772 0.000 1.028 145 I CA -1.024 59.889 61.300 -0.644 0.000 1.082 145 I CB 1.691 39.396 38.000 -0.491 0.000 1.264 145 I HN 0.639 nan 8.210 nan 0.000 0.429 146 H N 1.891 120.657 119.070 -0.507 0.000 2.527 146 H HA 0.179 4.733 4.556 -0.003 0.000 0.321 146 H C -0.166 174.988 175.328 -0.289 0.000 1.087 146 H CA -0.779 55.005 56.048 -0.439 0.000 1.337 146 H CB 0.631 29.982 29.762 -0.685 0.000 1.440 146 H HN 0.581 nan 8.280 nan 0.000 0.490 147 D N 1.849 122.199 120.400 -0.083 0.000 2.363 147 D HA -0.015 4.623 4.640 -0.003 0.000 0.226 147 D C -0.074 176.258 176.300 0.053 0.000 1.020 147 D CA 0.081 54.051 54.000 -0.049 0.000 0.892 147 D CB -0.049 40.716 40.800 -0.060 0.000 0.900 147 D HN 0.442 nan 8.370 nan 0.000 0.531 148 I N 0.878 121.538 120.570 0.150 0.000 2.505 148 I HA 0.068 4.236 4.170 -0.003 0.000 0.287 148 I C 0.502 176.742 176.117 0.205 0.000 1.104 148 I CA 0.101 61.511 61.300 0.182 0.000 1.387 148 I CB 0.757 38.914 38.000 0.261 0.000 1.404 148 I HN -0.046 nan 8.210 nan 0.000 0.528 149 T N 4.473 119.092 114.554 0.109 0.000 2.885 149 T HA 0.800 5.149 4.350 -0.003 0.000 0.285 149 T C -0.150 174.566 174.700 0.027 0.000 1.019 149 T CA -0.385 61.771 62.100 0.093 0.000 1.010 149 T CB 1.591 70.518 68.868 0.099 0.000 1.022 149 T HN 0.854 nan 8.240 nan 0.000 0.466 150 G N 2.222 111.019 108.800 -0.005 0.000 2.749 150 G HA2 0.451 4.409 3.960 -0.003 0.000 0.300 150 G HA3 0.451 4.409 3.960 -0.003 0.000 0.300 150 G C -0.076 174.794 174.900 -0.050 0.000 1.352 150 G CA -0.522 44.557 45.100 -0.035 0.000 0.789 150 G HN 0.521 nan 8.290 nan 0.000 0.509 151 K N 0.141 120.517 120.400 -0.040 0.000 2.305 151 K HA 0.138 4.456 4.320 -0.003 0.000 0.199 151 K C 0.400 176.983 176.600 -0.028 0.000 1.047 151 K CA 1.209 57.480 56.287 -0.026 0.000 0.976 151 K CB 0.102 32.604 32.500 0.003 0.000 0.765 151 K HN 0.787 nan 8.250 nan 0.000 0.474 152 D N -2.950 117.428 120.400 -0.037 0.000 2.742 152 D HA -0.028 4.610 4.640 -0.003 0.000 0.262 152 D C 0.542 176.799 176.300 -0.071 0.000 1.240 152 D CA -0.511 53.472 54.000 -0.028 0.000 0.752 152 D CB 0.379 41.234 40.800 0.092 0.000 1.290 152 D HN -0.144 nan 8.370 nan 0.000 0.420 153 c N 0.097 118.644 118.600 -0.087 0.000 2.398 153 c HA -0.171 4.398 4.570 -0.003 0.000 0.279 153 c C 2.517 176.498 174.090 -0.182 0.000 1.250 153 c CA 1.499 57.727 56.329 -0.169 0.000 1.786 153 c CB -1.259 41.166 42.510 -0.142 0.000 2.018 153 c HN 0.623 nan 8.230 nan 0.000 0.494 154 Q N 1.449 121.171 119.800 -0.131 0.000 2.016 154 Q HA -0.151 4.188 4.340 -0.003 0.000 0.200 154 Q C 1.804 177.721 176.000 -0.138 0.000 0.978 154 Q CA 2.092 57.799 55.803 -0.160 0.000 0.833 154 Q CB -0.680 27.963 28.738 -0.159 0.000 0.895 154 Q HN 0.612 nan 8.270 nan 0.000 0.427 155 D N -0.686 119.653 120.400 -0.101 0.000 2.271 155 D HA -0.160 4.478 4.640 -0.003 0.000 0.207 155 D C 1.552 177.793 176.300 -0.099 0.000 0.983 155 D CA 0.980 54.929 54.000 -0.085 0.000 0.878 155 D CB -0.090 40.678 40.800 -0.055 0.000 0.920 155 D HN 0.427 nan 8.370 nan 0.000 0.479 156 I N -0.166 120.320 120.570 -0.140 0.000 2.270 156 I HA -0.086 4.082 4.170 -0.003 0.000 0.239 156 I C 2.465 178.469 176.117 -0.188 0.000 1.080 156 I CA 0.747 61.942 61.300 -0.175 0.000 1.383 156 I CB -0.345 37.476 38.000 -0.297 0.000 1.097 156 I HN -0.015 nan 8.210 nan 0.000 0.420 157 A N 1.085 123.769 122.820 -0.227 0.000 1.948 157 A HA -0.250 4.069 4.320 -0.003 0.000 0.220 157 A C 1.995 179.500 177.584 -0.132 0.000 1.177 157 A CA 2.050 53.973 52.037 -0.191 0.000 0.636 157 A CB -0.760 18.124 19.000 -0.193 0.000 0.815 157 A HN 0.448 nan 8.150 nan 0.000 0.449 158 N N -0.021 118.605 118.700 -0.124 0.000 2.106 158 N HA -0.115 4.624 4.740 -0.003 0.000 0.188 158 N C 1.465 176.930 175.510 -0.076 0.000 1.029 158 N CA 1.373 54.366 53.050 -0.096 0.000 0.848 158 N CB -0.404 38.027 38.487 -0.094 0.000 1.007 158 N HN 0.531 nan 8.380 nan 0.000 0.423 159 K N -0.148 120.208 120.400 -0.074 0.000 2.520 159 K HA -0.082 4.236 4.320 -0.003 0.000 0.197 159 K C 0.748 177.323 176.600 -0.042 0.000 1.044 159 K CA 0.849 57.105 56.287 -0.051 0.000 0.938 159 K CB -0.032 32.442 32.500 -0.043 0.000 0.767 159 K HN 0.418 nan 8.250 nan 0.000 0.481 160 G N -0.566 108.202 108.800 -0.054 0.000 2.227 160 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.168 160 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.168 160 G C 0.198 175.073 174.900 -0.041 0.000 1.006 160 G CA -0.186 44.889 45.100 -0.041 0.000 0.684 160 G HN 0.431 nan 8.290 nan 0.000 0.489 161 A N 0.460 123.242 122.820 -0.063 0.000 2.455 161 A HA 0.569 4.888 4.320 -0.003 0.000 0.244 161 A C 1.353 178.897 177.584 -0.068 0.000 1.099 161 A CA 1.478 53.477 52.037 -0.065 0.000 0.786 161 A CB 0.233 19.122 19.000 -0.185 0.000 1.051 161 A HN 1.043 nan 8.150 nan 0.000 0.508 162 K N -0.953 119.414 120.400 -0.056 0.000 2.618 162 K HA 0.214 4.532 4.320 -0.003 0.000 0.205 162 K C -0.309 176.260 176.600 -0.052 0.000 1.445 162 K CA 0.112 56.368 56.287 -0.051 0.000 1.034 162 K CB 0.398 32.878 32.500 -0.034 0.000 1.209 162 K HN 0.696 nan 8.250 nan 0.000 0.627 163 Q N 1.066 120.829 119.800 -0.062 0.000 2.315 163 Q HA 0.283 4.621 4.340 -0.003 0.000 0.273 163 Q C -1.432 174.544 176.000 -0.040 0.000 1.053 163 Q CA -0.421 55.343 55.803 -0.065 0.000 0.817 163 Q CB 2.912 31.596 28.738 -0.090 0.000 1.326 163 Q HN 0.147 nan 8.270 nan 0.000 0.423 164 S N 0.851 116.528 115.700 -0.038 0.000 2.533 164 S HA 0.667 5.135 4.470 -0.003 0.000 0.282 164 S C -0.007 174.581 174.600 -0.021 0.000 1.304 164 S CA 0.878 59.027 58.200 -0.086 0.000 1.063 164 S CB 0.145 63.310 63.200 -0.059 0.000 0.881 164 S HN 0.761 nan 8.310 nan 0.000 0.493 165 G N 3.311 112.077 108.800 -0.056 0.000 2.348 165 G HA2 0.294 4.253 3.960 -0.003 0.000 0.296 165 G HA3 0.294 4.253 3.960 -0.003 0.000 0.296 165 G C -1.686 173.327 174.900 0.189 0.000 1.258 165 G CA -0.971 44.216 45.100 0.146 0.000 0.868 165 G HN 0.740 nan 8.290 nan 0.000 0.488 166 L N 0.105 121.437 121.223 0.182 0.000 2.350 166 L HA 0.689 5.028 4.340 -0.003 0.000 0.275 166 L C -0.886 176.024 176.870 0.067 0.000 1.099 166 L CA -0.490 54.442 54.840 0.153 0.000 0.808 166 L CB 0.946 43.033 42.059 0.048 0.000 1.149 166 L HN 0.535 nan 8.230 nan 0.000 0.442 167 Y N 1.038 121.407 120.300 0.115 0.000 2.552 167 Y HA 0.432 4.980 4.550 -0.003 0.000 0.337 167 Y C -0.441 175.595 175.900 0.226 0.000 1.094 167 Y CA -0.668 57.502 58.100 0.116 0.000 1.028 167 Y CB 1.883 40.374 38.460 0.051 0.000 1.321 167 Y HN 0.212 nan 8.280 nan 0.000 0.456 168 F N 4.039 124.042 119.950 0.088 0.000 2.375 168 F HA 0.672 5.197 4.527 -0.003 0.000 0.333 168 F C 0.297 176.042 175.800 -0.091 0.000 1.104 168 F CA -1.563 56.416 58.000 -0.036 0.000 1.149 168 F CB 1.006 39.988 39.000 -0.029 0.000 1.190 168 F HN 0.344 nan 8.300 nan 0.000 0.533 169 I N -0.020 120.448 120.570 -0.169 0.000 3.006 169 I HA 0.574 4.742 4.170 -0.003 0.000 0.306 169 I C -1.435 174.448 176.117 -0.390 0.000 1.250 169 I CA -1.016 60.132 61.300 -0.254 0.000 0.996 169 I CB 2.822 40.619 38.000 -0.339 0.000 1.261 169 I HN 0.440 nan 8.210 nan 0.000 0.442 170 K N 4.020 124.289 120.400 -0.218 0.000 2.687 170 K HA 0.527 4.845 4.320 -0.003 0.000 0.249 170 K C -2.914 173.656 176.600 -0.051 0.000 0.994 170 K CA -1.442 54.766 56.287 -0.132 0.000 0.913 170 K CB 2.284 34.752 32.500 -0.054 0.000 1.202 170 K HN 0.371 nan 8.250 nan 0.000 0.460 171 P HA -0.088 nan 4.420 nan 0.000 0.269 171 P C 0.943 178.262 177.300 0.032 0.000 1.217 171 P CA -0.500 62.616 63.100 0.028 0.000 0.783 171 P CB 0.600 32.339 31.700 0.065 0.000 0.898 172 L N 2.022 123.265 121.223 0.032 0.000 2.129 172 L HA -0.172 4.167 4.340 -0.003 0.000 0.212 172 L C 1.453 178.344 176.870 0.036 0.000 1.087 172 L CA 2.184 57.042 54.840 0.031 0.000 0.757 172 L CB -0.707 41.372 42.059 0.032 0.000 0.896 172 L HN 0.455 nan 8.230 nan 0.000 0.434 173 K N -0.605 119.819 120.400 0.041 0.000 2.374 173 K HA 0.168 4.486 4.320 -0.003 0.000 0.196 173 K C 0.449 177.084 176.600 0.059 0.000 1.023 173 K CA 0.030 56.346 56.287 0.048 0.000 1.103 173 K CB 0.270 32.800 32.500 0.050 0.000 0.848 173 K HN 0.258 nan 8.250 nan 0.000 0.528 174 A N 1.817 124.676 122.820 0.066 0.000 2.388 174 A HA 0.094 4.413 4.320 -0.003 0.000 0.257 174 A C 0.232 177.855 177.584 0.065 0.000 1.095 174 A CA -0.489 51.599 52.037 0.086 0.000 0.791 174 A CB 0.185 19.263 19.000 0.130 0.000 1.029 174 A HN 0.494 nan 8.150 nan 0.000 0.489 175 N N 0.379 119.116 118.700 0.062 0.000 2.230 175 N HA 0.153 4.891 4.740 -0.003 0.000 0.202 175 N C -0.177 175.359 175.510 0.043 0.000 1.119 175 N CA 0.124 53.202 53.050 0.046 0.000 0.851 175 N CB 0.433 38.944 38.487 0.039 0.000 0.990 175 N HN 0.717 nan 8.380 nan 0.000 0.497 176 Q N 0.417 120.250 119.800 0.056 0.000 2.795 176 Q HA -0.005 4.333 4.340 -0.003 0.000 0.225 176 Q C -1.386 174.655 176.000 0.068 0.000 0.967 176 Q CA -0.681 55.148 55.803 0.043 0.000 1.105 176 Q CB 0.947 29.703 28.738 0.030 0.000 1.759 176 Q HN 0.262 nan 8.270 nan 0.000 0.514 177 Q N 2.575 122.369 119.800 -0.011 0.000 2.651 177 Q HA 0.322 4.661 4.340 -0.003 0.000 0.224 177 Q C -0.816 175.089 176.000 -0.158 0.000 1.094 177 Q CA 0.275 56.000 55.803 -0.129 0.000 1.018 177 Q CB 0.459 29.063 28.738 -0.223 0.000 1.292 177 Q HN 0.495 nan 8.270 nan 0.000 0.588 178 F N -2.691 116.970 119.950 -0.481 0.000 2.703 178 F HA 0.464 4.990 4.527 -0.003 0.000 0.308 178 F C -1.682 173.824 175.800 -0.489 0.000 1.126 178 F CA -1.680 55.993 58.000 -0.546 0.000 0.959 178 F CB 0.475 39.316 39.000 -0.264 0.000 1.297 178 F HN 0.384 nan 8.300 nan 0.000 0.441 179 L N 3.979 125.070 121.223 -0.219 0.000 2.410 179 L HA 0.673 5.012 4.340 -0.003 0.000 0.273 179 L C -0.233 176.732 176.870 0.158 0.000 1.152 179 L CA -0.197 54.727 54.840 0.140 0.000 0.855 179 L CB 0.950 43.216 42.059 0.345 0.000 1.129 179 L HN 0.853 nan 8.230 nan 0.000 0.463 180 V N 3.063 123.064 119.914 0.144 0.000 3.130 180 V HA 0.545 4.664 4.120 -0.003 0.000 0.310 180 V C -1.366 174.843 176.094 0.191 0.000 1.158 180 V CA -1.069 61.314 62.300 0.138 0.000 1.029 180 V CB 1.593 33.479 31.823 0.105 0.000 1.057 180 V HN 0.703 nan 8.190 nan 0.000 0.436 181 Y N 1.481 121.816 120.300 0.057 0.000 2.341 181 Y HA 0.777 5.325 4.550 -0.003 0.000 0.337 181 Y C -0.313 175.676 175.900 0.147 0.000 1.014 181 Y CA -0.573 57.590 58.100 0.105 0.000 1.111 181 Y CB 1.407 39.895 38.460 0.046 0.000 1.194 181 Y HN 0.980 nan 8.280 nan 0.000 0.462 182 c N 5.875 124.188 118.600 -0.477 0.000 2.417 182 c HA 0.392 4.960 4.570 -0.003 0.000 0.324 182 c C -0.409 173.338 174.090 -0.571 0.000 1.240 182 c CA -0.871 55.242 56.329 -0.360 0.000 1.632 182 c CB 0.888 43.203 42.510 -0.325 0.000 2.241 182 c HN 0.871 nan 8.230 nan 0.000 0.499 183 E N 3.014 123.108 120.200 -0.176 0.000 2.133 183 E HA 0.635 4.983 4.350 -0.003 0.000 0.274 183 E C -1.268 175.380 176.600 0.080 0.000 0.930 183 E CA -0.220 56.165 56.400 -0.024 0.000 0.770 183 E CB 0.646 30.434 29.700 0.146 0.000 1.104 183 E HN 0.647 nan 8.360 nan 0.000 0.403 184 I N 3.865 124.444 120.570 0.015 0.000 2.509 184 I HA 0.298 4.467 4.170 -0.003 0.000 0.293 184 I C -0.696 175.455 176.117 0.056 0.000 1.020 184 I CA -1.077 60.238 61.300 0.026 0.000 1.088 184 I CB 1.797 39.751 38.000 -0.076 0.000 1.267 184 I HN 0.523 nan 8.210 nan 0.000 0.430 185 D N 3.239 123.690 120.400 0.086 0.000 2.350 185 D HA 0.342 4.981 4.640 -0.003 0.000 0.238 185 D C 0.545 176.862 176.300 0.027 0.000 0.989 185 D CA -0.794 53.246 54.000 0.067 0.000 0.921 185 D CB 1.449 42.317 40.800 0.114 0.000 1.297 185 D HN 0.595 nan 8.370 nan 0.000 0.490 186 G N -0.486 108.325 108.800 0.017 0.000 3.084 186 G HA2 0.298 4.257 3.960 -0.003 0.000 0.254 186 G HA3 0.298 4.257 3.960 -0.003 0.000 0.254 186 G C 0.123 175.024 174.900 0.002 0.000 0.834 186 G CA -0.312 44.790 45.100 0.003 0.000 1.999 186 G HN 0.326 nan 8.290 nan 0.000 0.611 187 S N -1.199 114.500 115.700 -0.002 0.000 2.483 187 S HA 0.322 4.790 4.470 -0.003 0.000 0.280 187 S C 1.323 175.902 174.600 -0.034 0.000 1.059 187 S CA 0.412 58.607 58.200 -0.009 0.000 1.359 187 S CB 0.635 63.842 63.200 0.010 0.000 1.171 187 S HN 1.497 nan 8.310 nan 0.000 0.625 188 G N 2.440 111.214 108.800 -0.043 0.000 2.141 188 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.164 188 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.164 188 G C -0.580 174.246 174.900 -0.124 0.000 1.009 188 G CA -0.599 44.454 45.100 -0.079 0.000 0.677 188 G HN 0.457 nan 8.290 nan 0.000 0.508 189 N N 0.524 119.153 118.700 -0.118 0.000 2.434 189 N HA 0.496 5.234 4.740 -0.003 0.000 0.272 189 N C 0.676 176.025 175.510 -0.268 0.000 1.040 189 N CA 0.162 53.054 53.050 -0.264 0.000 0.956 189 N CB 1.168 39.495 38.487 -0.267 0.000 1.108 189 N HN 0.294 nan 8.380 nan 0.000 0.481 190 G N 2.506 111.093 108.800 -0.355 0.000 3.515 190 G HA2 0.089 4.048 3.960 -0.003 0.000 0.288 190 G HA3 0.089 4.048 3.960 -0.003 0.000 0.288 190 G C -0.731 174.036 174.900 -0.222 0.000 1.012 190 G CA -0.597 44.352 45.100 -0.252 0.000 1.689 190 G HN 0.639 nan 8.290 nan 0.000 0.572 191 W N 2.136 123.390 121.300 -0.078 0.000 2.688 191 W HA 0.267 4.925 4.660 -0.003 0.000 0.402 191 W C 1.223 177.717 176.519 -0.043 0.000 1.188 191 W CA -0.485 56.830 57.345 -0.049 0.000 1.561 191 W CB 0.598 30.026 29.460 -0.053 0.000 1.653 191 W HN 0.280 nan 8.180 nan 0.000 0.442 192 T N 2.782 117.440 114.554 0.173 0.000 2.738 192 T HA 0.321 4.670 4.350 -0.003 0.000 0.293 192 T C 0.009 174.824 174.700 0.191 0.000 0.913 192 T CA -0.577 61.603 62.100 0.135 0.000 1.103 192 T CB 0.018 68.933 68.868 0.079 0.000 0.880 192 T HN 0.067 nan 8.240 nan 0.000 0.526 193 V N 6.807 126.859 119.914 0.229 0.000 2.686 193 V HA 0.432 4.550 4.120 -0.003 0.000 0.295 193 V C 0.735 176.980 176.094 0.251 0.000 1.057 193 V CA -0.373 62.037 62.300 0.183 0.000 1.012 193 V CB 0.844 32.852 31.823 0.309 0.000 1.006 193 V HN 0.997 nan 8.190 nan 0.000 0.477 194 F N 0.757 120.677 119.950 -0.050 0.000 2.871 194 F HA 0.537 5.062 4.527 -0.003 0.000 0.344 194 F C 0.032 175.467 175.800 -0.609 0.000 1.078 194 F CA -0.532 57.346 58.000 -0.203 0.000 1.149 194 F CB 0.115 38.935 39.000 -0.300 0.000 1.087 194 F HN 0.497 nan 8.300 nan 0.000 0.557 195 Q N 1.235 120.569 119.800 -0.777 0.000 2.378 195 Q HA 0.504 4.843 4.340 -0.003 0.000 0.262 195 Q C -1.803 173.769 176.000 -0.713 0.000 0.978 195 Q CA -0.715 54.623 55.803 -0.775 0.000 0.918 195 Q CB 1.965 30.550 28.738 -0.256 0.000 1.415 195 Q HN 0.295 nan 8.270 nan 0.000 0.409 196 K N 2.095 122.060 120.400 -0.725 0.000 2.523 196 K HA 0.697 5.016 4.320 -0.003 0.000 0.257 196 K C -1.408 175.046 176.600 -0.244 0.000 0.932 196 K CA -0.639 55.387 56.287 -0.435 0.000 0.812 196 K CB 1.666 33.926 32.500 -0.399 0.000 1.326 196 K HN 0.798 nan 8.250 nan 0.000 0.433 197 R N 3.606 123.994 120.500 -0.186 0.000 2.771 197 R HA 0.544 4.882 4.340 -0.003 0.000 0.274 197 R C 0.029 176.262 176.300 -0.113 0.000 0.987 197 R CA -0.716 55.312 56.100 -0.120 0.000 0.908 197 R CB 1.480 31.707 30.300 -0.123 0.000 1.213 197 R HN 0.694 nan 8.270 nan 0.000 0.468 198 L N -2.180 118.949 121.223 -0.157 0.000 5.022 198 L HA 0.279 4.617 4.340 -0.003 0.000 0.506 198 L C -0.383 176.307 176.870 -0.300 0.000 0.878 198 L CA 0.050 54.791 54.840 -0.166 0.000 1.998 198 L CB 0.320 42.291 42.059 -0.146 0.000 1.806 198 L HN 0.642 nan 8.230 nan 0.000 0.606 199 D N -0.492 119.590 120.400 -0.530 0.000 2.116 199 D HA 0.347 4.985 4.640 -0.003 0.000 0.347 199 D C 1.332 177.219 176.300 -0.687 0.000 1.045 199 D CA 1.110 54.805 54.000 -0.507 0.000 0.885 199 D CB 0.812 41.484 40.800 -0.213 0.000 1.654 199 D HN 0.314 nan 8.370 nan 0.000 0.533 200 G N 0.677 109.067 108.800 -0.682 0.000 2.436 200 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.204 200 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.204 200 G C 1.460 176.301 174.900 -0.098 0.000 1.026 200 G CA 0.933 45.800 45.100 -0.389 0.000 0.658 200 G HN 0.950 nan 8.290 nan 0.000 0.499 201 S N -0.451 115.204 115.700 -0.075 0.000 2.574 201 S HA -0.269 4.199 4.470 -0.003 0.000 0.307 201 S C 1.094 175.736 174.600 0.070 0.000 1.244 201 S CA 2.189 60.396 58.200 0.011 0.000 1.144 201 S CB -0.866 62.350 63.200 0.027 0.000 1.130 201 S HN 1.493 nan 8.310 nan 0.000 0.444 202 V N 3.183 123.166 119.914 0.116 0.000 2.347 202 V HA 0.426 4.545 4.120 -0.003 0.000 0.280 202 V C -0.143 176.077 176.094 0.210 0.000 1.021 202 V CA -0.690 61.704 62.300 0.156 0.000 0.847 202 V CB 1.108 33.040 31.823 0.182 0.000 0.990 202 V HN 0.466 nan 8.190 nan 0.000 0.444 203 D N 3.241 123.706 120.400 0.108 0.000 2.401 203 D HA 0.084 4.722 4.640 -0.003 0.000 0.254 203 D C 0.406 176.759 176.300 0.088 0.000 1.192 203 D CA 0.201 54.263 54.000 0.103 0.000 0.885 203 D CB 0.676 41.482 40.800 0.010 0.000 1.147 203 D HN 0.380 nan 8.370 nan 0.000 0.478 204 F N 2.236 122.254 119.950 0.114 0.000 2.797 204 F HA 0.126 4.652 4.527 -0.003 0.000 0.302 204 F C 1.598 177.471 175.800 0.123 0.000 1.130 204 F CA 0.123 58.248 58.000 0.207 0.000 1.387 204 F CB 0.036 39.214 39.000 0.297 0.000 1.107 204 F HN 0.309 nan 8.300 nan 0.000 0.577 205 K N 2.075 122.546 120.400 0.118 0.000 2.121 205 K HA 0.050 4.368 4.320 -0.003 0.000 0.235 205 K C -0.311 176.269 176.600 -0.033 0.000 1.200 205 K CA 0.054 56.387 56.287 0.076 0.000 1.115 205 K CB -0.281 32.218 32.500 -0.002 0.000 1.474 205 K HN -0.143 nan 8.250 nan 0.000 0.295 206 K N 1.639 122.046 120.400 0.013 0.000 2.238 206 K HA 0.179 4.497 4.320 -0.003 0.000 0.239 206 K C 0.014 176.800 176.600 0.311 0.000 0.987 206 K CA -0.916 55.297 56.287 -0.123 0.000 0.857 206 K CB 1.196 33.174 32.500 -0.870 0.000 1.154 206 K HN 0.559 nan 8.250 nan 0.000 0.439 207 N N -0.719 118.166 118.700 0.308 0.000 2.328 207 N HA -0.015 4.723 4.740 -0.003 0.000 0.277 207 N C 1.059 176.794 175.510 0.376 0.000 1.286 207 N CA -0.417 52.898 53.050 0.442 0.000 0.949 207 N CB 0.265 38.989 38.487 0.395 0.000 1.136 207 N HN 0.724 nan 8.380 nan 0.000 0.550 208 W N -0.065 121.276 121.300 0.069 0.000 2.354 208 W HA -0.165 4.494 4.660 -0.003 0.000 0.315 208 W C 1.315 177.917 176.519 0.139 0.000 1.206 208 W CA 0.993 58.392 57.345 0.090 0.000 1.290 208 W CB -0.301 29.148 29.460 -0.019 0.000 1.152 208 W HN 0.470 nan 8.180 nan 0.000 0.489 209 I N 1.628 122.297 120.570 0.166 0.000 2.264 209 I HA -0.349 3.819 4.170 -0.003 0.000 0.248 209 I C 2.529 178.631 176.117 -0.025 0.000 1.111 209 I CA 1.780 63.094 61.300 0.024 0.000 1.382 209 I CB -1.282 36.776 38.000 0.098 0.000 1.060 209 I HN 0.094 nan 8.210 nan 0.000 0.418 210 Q N -1.076 118.731 119.800 0.012 0.000 2.291 210 Q HA -0.172 4.166 4.340 -0.003 0.000 0.205 210 Q C 1.862 177.845 176.000 -0.029 0.000 0.970 210 Q CA 1.343 57.110 55.803 -0.060 0.000 0.876 210 Q CB -0.132 28.470 28.738 -0.226 0.000 0.935 210 Q HN 0.553 nan 8.270 nan 0.000 0.455 211 Y N 0.138 120.387 120.300 -0.084 0.000 2.476 211 Y HA -0.002 4.547 4.550 -0.003 0.000 0.283 211 Y C 2.241 177.966 175.900 -0.292 0.000 1.109 211 Y CA 0.651 58.654 58.100 -0.162 0.000 1.246 211 Y CB 0.404 38.674 38.460 -0.315 0.000 1.068 211 Y HN -0.080 nan 8.280 nan 0.000 0.552 212 K N 0.213 120.436 120.400 -0.295 0.000 2.076 212 K HA -0.115 4.203 4.320 -0.003 0.000 0.204 212 K C 1.349 177.806 176.600 -0.239 0.000 1.051 212 K CA 1.423 57.452 56.287 -0.430 0.000 0.949 212 K CB 0.214 32.452 32.500 -0.437 0.000 0.726 212 K HN 0.138 nan 8.250 nan 0.000 0.443 213 E N -0.109 120.015 120.200 -0.126 0.000 2.276 213 E HA 0.110 4.458 4.350 -0.003 0.000 0.193 213 E C 0.603 177.162 176.600 -0.068 0.000 0.983 213 E CA 0.786 57.127 56.400 -0.099 0.000 0.861 213 E CB 0.629 30.294 29.700 -0.059 0.000 0.817 213 E HN 0.463 nan 8.360 nan 0.000 0.485 214 G N 1.364 110.188 108.800 0.040 0.000 2.674 214 G HA2 0.044 4.002 3.960 -0.003 0.000 0.686 214 G HA3 0.044 4.002 3.960 -0.003 0.000 0.686 214 G C -0.691 174.298 174.900 0.148 0.000 1.195 214 G CA -0.482 44.674 45.100 0.094 0.000 0.776 214 G HN 0.140 nan 8.290 nan 0.000 0.654 215 F N -0.208 119.711 119.950 -0.051 0.000 2.664 215 F HA 0.970 5.495 4.527 -0.003 0.000 0.317 215 F C 0.730 176.456 175.800 -0.122 0.000 1.108 215 F CA -0.293 57.612 58.000 -0.158 0.000 0.957 215 F CB 1.385 40.218 39.000 -0.279 0.000 1.365 215 F HN 2.487 nan 8.300 nan 0.000 0.475 216 G N 0.771 109.516 108.800 -0.093 0.000 2.610 216 G HA2 0.151 4.109 3.960 -0.003 0.000 0.304 216 G HA3 0.151 4.109 3.960 -0.003 0.000 0.304 216 G C -1.935 172.696 174.900 -0.448 0.000 1.309 216 G CA -0.601 44.366 45.100 -0.223 0.000 0.906 216 G HN 1.254 nan 8.290 nan 0.000 0.521 217 H N -1.458 117.632 119.070 0.034 0.000 2.731 217 H HA 0.710 5.264 4.556 -0.003 0.000 0.368 217 H C -0.108 175.123 175.328 -0.161 0.000 1.168 217 H CA -0.830 55.189 56.048 -0.049 0.000 1.181 217 H CB 1.697 31.448 29.762 -0.019 0.000 1.743 217 H HN 0.496 nan 8.280 nan 0.000 0.547 218 L N 2.068 123.241 121.223 -0.083 0.000 2.337 218 L HA 0.361 4.699 4.340 -0.003 0.000 0.269 218 L C -0.215 176.607 176.870 -0.080 0.000 1.018 218 L CA -0.805 53.894 54.840 -0.235 0.000 0.876 218 L CB 0.871 42.745 42.059 -0.309 0.000 1.236 218 L HN 0.577 nan 8.230 nan 0.000 0.436 219 S N 1.753 117.412 115.700 -0.068 0.000 2.576 219 S HA 0.288 4.757 4.470 -0.003 0.000 0.276 219 S C -1.448 173.169 174.600 0.028 0.000 1.339 219 S CA -1.018 57.165 58.200 -0.028 0.000 1.039 219 S CB 0.824 64.002 63.200 -0.037 0.000 0.902 219 S HN 0.465 nan 8.310 nan 0.000 0.516 220 P HA -0.069 nan 4.420 nan 0.000 0.223 220 P C 1.182 178.684 177.300 0.338 0.000 1.151 220 P CA 1.168 64.405 63.100 0.228 0.000 0.787 220 P CB -0.364 31.404 31.700 0.113 0.000 0.788 221 T N -5.021 109.631 114.554 0.162 0.000 3.057 221 T HA 0.320 4.668 4.350 -0.003 0.000 0.254 221 T C 1.319 176.030 174.700 0.018 0.000 1.094 221 T CA 0.506 62.690 62.100 0.140 0.000 1.088 221 T CB -0.908 67.995 68.868 0.059 0.000 0.934 221 T HN 0.232 nan 8.240 nan 0.000 0.497 222 G N 2.138 110.828 108.800 -0.185 0.000 2.401 222 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.283 222 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.283 222 G C 0.260 175.060 174.900 -0.167 0.000 1.117 222 G CA 0.174 45.040 45.100 -0.390 0.000 1.051 222 G HN 1.141 nan 8.290 nan 0.000 0.510 223 T N -2.731 111.764 114.554 -0.097 0.000 3.415 223 T HA 0.594 4.943 4.350 -0.003 0.000 0.282 223 T C 0.138 174.814 174.700 -0.039 0.000 1.007 223 T CA 0.506 62.568 62.100 -0.064 0.000 0.958 223 T CB 1.370 70.210 68.868 -0.046 0.000 1.171 223 T HN 1.121 nan 8.240 nan 0.000 0.500 224 T N 0.840 115.385 114.554 -0.016 0.000 2.916 224 T HA 0.426 4.774 4.350 -0.003 0.000 0.298 224 T C -1.007 173.770 174.700 0.129 0.000 1.031 224 T CA -0.522 61.611 62.100 0.054 0.000 0.993 224 T CB 1.770 70.678 68.868 0.066 0.000 1.045 224 T HN 0.360 nan 8.240 nan 0.000 0.454 225 E N 2.540 122.821 120.200 0.136 0.000 2.349 225 E HA 0.648 4.996 4.350 -0.003 0.000 0.262 225 E C -0.772 176.001 176.600 0.290 0.000 1.088 225 E CA -0.524 55.967 56.400 0.151 0.000 0.899 225 E CB 1.086 30.878 29.700 0.155 0.000 1.044 225 E HN 0.593 nan 8.360 nan 0.000 0.420 226 F N -1.547 118.427 119.950 0.040 0.000 2.767 226 F HA 0.246 4.771 4.527 -0.003 0.000 0.317 226 F C -2.286 173.458 175.800 -0.093 0.000 1.119 226 F CA -1.231 56.688 58.000 -0.135 0.000 0.971 226 F CB 0.659 39.569 39.000 -0.151 0.000 1.251 226 F HN 0.541 nan 8.300 nan 0.000 0.450 227 W N 6.931 127.900 121.300 -0.552 0.000 2.294 227 W HA 0.406 5.065 4.660 -0.003 0.000 0.314 227 W C 0.074 176.534 176.519 -0.098 0.000 1.044 227 W CA -0.964 56.108 57.345 -0.455 0.000 1.284 227 W CB 1.907 30.738 29.460 -1.049 0.000 1.231 227 W HN 0.962 nan 8.180 nan 0.000 0.419 228 L N 5.775 126.805 121.223 -0.323 0.000 2.127 228 L HA 0.082 4.421 4.340 -0.003 0.000 0.211 228 L C 0.881 177.598 176.870 -0.254 0.000 1.089 228 L CA 2.530 57.333 54.840 -0.063 0.000 0.757 228 L CB -0.626 41.473 42.059 0.067 0.000 0.899 228 L HN 0.681 nan 8.230 nan 0.000 0.434 229 G N -1.185 107.300 108.800 -0.525 0.000 3.367 229 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.686 229 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.686 229 G C 0.143 174.898 174.900 -0.242 0.000 1.146 229 G CA -0.039 45.010 45.100 -0.086 0.000 0.913 229 G HN 0.396 nan 8.290 nan 0.000 0.554 230 N N 0.594 119.194 118.700 -0.167 0.000 2.037 230 N HA -0.254 4.484 4.740 -0.003 0.000 0.196 230 N C 2.014 177.138 175.510 -0.644 0.000 1.034 230 N CA 1.804 54.482 53.050 -0.621 0.000 0.861 230 N CB -0.084 37.555 38.487 -1.414 0.000 1.039 230 N HN 0.740 nan 8.380 nan 0.000 0.427 231 E N 1.456 121.253 120.200 -0.672 0.000 2.114 231 E HA -0.229 4.119 4.350 -0.003 0.000 0.199 231 E C 1.467 177.992 176.600 -0.126 0.000 1.008 231 E CA 1.641 57.905 56.400 -0.226 0.000 0.810 231 E CB 0.073 29.686 29.700 -0.146 0.000 0.739 231 E HN 0.339 nan 8.360 nan 0.000 0.456 232 K N -0.027 120.192 120.400 -0.302 0.000 1.973 232 K HA -0.060 4.258 4.320 -0.003 0.000 0.210 232 K C 2.378 178.877 176.600 -0.168 0.000 1.045 232 K CA 1.639 57.713 56.287 -0.355 0.000 0.937 232 K CB -0.429 31.741 32.500 -0.550 0.000 0.721 232 K HN 0.168 nan 8.250 nan 0.000 0.438 233 I N 1.143 121.566 120.570 -0.244 0.000 2.113 233 I HA -0.393 3.775 4.170 -0.003 0.000 0.242 233 I C 2.772 178.816 176.117 -0.121 0.000 1.057 233 I CA 2.058 63.186 61.300 -0.287 0.000 1.314 233 I CB -0.775 36.884 38.000 -0.567 0.000 1.022 233 I HN 0.348 nan 8.210 nan 0.000 0.408 234 H N 1.280 120.289 119.070 -0.101 0.000 2.267 234 H HA -0.215 4.339 4.556 -0.003 0.000 0.297 234 H C 2.116 177.457 175.328 0.022 0.000 1.080 234 H CA 1.817 57.880 56.048 0.025 0.000 1.278 234 H CB -0.401 29.447 29.762 0.143 0.000 1.365 234 H HN 0.081 nan 8.280 nan 0.000 0.489 235 L N 0.274 121.226 121.223 -0.453 0.000 2.089 235 L HA -0.184 4.155 4.340 -0.003 0.000 0.213 235 L C 2.497 179.219 176.870 -0.246 0.000 1.079 235 L CA 1.700 56.286 54.840 -0.423 0.000 0.758 235 L CB -1.087 40.939 42.059 -0.055 0.000 0.891 235 L HN 0.492 nan 8.230 nan 0.000 0.433 236 I N -0.913 119.560 120.570 -0.162 0.000 2.233 236 I HA -0.222 3.947 4.170 -0.003 0.000 0.243 236 I C 2.544 178.475 176.117 -0.311 0.000 1.093 236 I CA 1.253 62.447 61.300 -0.175 0.000 1.380 236 I CB -0.444 37.434 38.000 -0.202 0.000 1.067 236 I HN 0.277 nan 8.210 nan 0.000 0.413 237 S N -0.483 115.037 115.700 -0.299 0.000 2.469 237 S HA -0.127 4.341 4.470 -0.003 0.000 0.238 237 S C 1.676 176.279 174.600 0.005 0.000 0.998 237 S CA 1.335 59.430 58.200 -0.175 0.000 0.957 237 S CB -0.906 62.322 63.200 0.047 0.000 0.764 237 S HN 0.587 nan 8.310 nan 0.000 0.514 238 T N -0.713 113.790 114.554 -0.086 0.000 3.132 238 T HA 0.263 4.611 4.350 -0.003 0.000 0.274 238 T C 0.206 174.915 174.700 0.014 0.000 1.011 238 T CA -0.703 61.388 62.100 -0.014 0.000 0.899 238 T CB -0.312 68.533 68.868 -0.038 0.000 1.089 238 T HN 0.682 nan 8.240 nan 0.000 0.543 239 Q N 1.140 120.963 119.800 0.038 0.000 2.314 239 Q HA 0.495 4.833 4.340 -0.003 0.000 0.258 239 Q C 0.392 176.447 176.000 0.092 0.000 0.954 239 Q CA -0.293 55.547 55.803 0.061 0.000 0.890 239 Q CB 0.845 29.623 28.738 0.067 0.000 1.210 239 Q HN 0.136 nan 8.270 nan 0.000 0.410 240 S N 2.416 118.155 115.700 0.064 0.000 3.367 240 S HA -0.281 4.188 4.470 -0.003 0.000 0.375 240 S C 0.677 175.313 174.600 0.060 0.000 0.962 240 S CA 0.811 59.044 58.200 0.055 0.000 1.229 240 S CB -1.784 61.442 63.200 0.043 0.000 0.905 240 S HN 1.918 nan 8.310 nan 0.000 0.482 241 A N -0.042 122.821 122.820 0.072 0.000 2.715 241 A HA -0.215 4.103 4.320 -0.003 0.000 0.301 241 A C 0.458 178.087 177.584 0.075 0.000 1.515 241 A CA 1.326 53.408 52.037 0.076 0.000 0.816 241 A CB -1.624 17.411 19.000 0.058 0.000 1.004 241 A HN 0.794 nan 8.150 nan 0.000 0.483 242 I N 1.270 121.897 120.570 0.095 0.000 2.416 242 I HA 0.231 4.399 4.170 -0.003 0.000 0.288 242 I C -1.504 174.646 176.117 0.055 0.000 1.051 242 I CA -2.304 59.020 61.300 0.040 0.000 1.375 242 I CB 0.483 38.500 38.000 0.029 0.000 1.407 242 I HN 0.232 nan 8.210 nan 0.000 0.516 243 P HA 0.187 nan 4.420 nan 0.000 0.276 243 P C -1.358 175.910 177.300 -0.054 0.000 1.264 243 P CA 0.149 63.285 63.100 0.060 0.000 0.769 243 P CB 0.341 32.106 31.700 0.108 0.000 0.840 244 Y N 1.883 122.273 120.300 0.151 0.000 2.549 244 Y HA 0.633 5.182 4.550 -0.003 0.000 0.339 244 Y C 0.580 176.541 175.900 0.101 0.000 1.053 244 Y CA -0.475 57.711 58.100 0.143 0.000 1.105 244 Y CB 2.264 40.827 38.460 0.172 0.000 1.258 244 Y HN 0.499 nan 8.280 nan 0.000 0.478 245 A N 1.588 124.574 122.820 0.277 0.000 2.485 245 A HA 0.843 5.162 4.320 -0.003 0.000 0.292 245 A C -2.194 175.469 177.584 0.132 0.000 1.147 245 A CA -0.724 51.373 52.037 0.100 0.000 0.750 245 A CB 1.658 20.673 19.000 0.025 0.000 1.331 245 A HN 0.687 nan 8.150 nan 0.000 0.419 246 L N 0.498 121.775 121.223 0.090 0.000 2.457 246 L HA 0.745 5.084 4.340 -0.003 0.000 0.266 246 L C -0.461 176.422 176.870 0.022 0.000 0.979 246 L CA -0.316 54.511 54.840 -0.021 0.000 0.857 246 L CB 1.464 43.423 42.059 -0.167 0.000 1.213 246 L HN 0.800 nan 8.230 nan 0.000 0.418 247 R N 3.598 124.098 120.500 -0.000 0.000 2.490 247 R HA 0.752 5.090 4.340 -0.003 0.000 0.278 247 R C -1.542 174.593 176.300 -0.276 0.000 1.069 247 R CA -0.286 55.709 56.100 -0.175 0.000 1.080 247 R CB 1.510 31.555 30.300 -0.426 0.000 1.030 247 R HN 0.485 nan 8.270 nan 0.000 0.491 248 V N 4.443 124.163 119.914 -0.324 0.000 2.385 248 V HA 0.253 4.372 4.120 -0.003 0.000 0.277 248 V C -0.791 175.014 176.094 -0.481 0.000 1.012 248 V CA -0.653 61.403 62.300 -0.408 0.000 0.832 248 V CB 1.191 32.740 31.823 -0.457 0.000 1.028 248 V HN 0.848 nan 8.190 nan 0.000 0.436 249 E N 4.783 124.708 120.200 -0.458 0.000 2.229 249 E HA 0.617 4.966 4.350 -0.003 0.000 0.283 249 E C -0.914 175.414 176.600 -0.453 0.000 1.030 249 E CA -0.244 55.891 56.400 -0.442 0.000 0.836 249 E CB 1.785 31.252 29.700 -0.388 0.000 1.068 249 E HN 0.489 nan 8.360 nan 0.000 0.401 250 L N 2.393 123.304 121.223 -0.520 0.000 2.341 250 L HA 0.519 4.858 4.340 -0.003 0.000 0.267 250 L C -0.440 176.169 176.870 -0.435 0.000 1.009 250 L CA -0.658 53.873 54.840 -0.516 0.000 0.819 250 L CB 2.170 43.782 42.059 -0.746 0.000 1.323 250 L HN 0.557 nan 8.230 nan 0.000 0.425 251 E N 1.206 121.258 120.200 -0.248 0.000 2.291 251 E HA 0.198 4.547 4.350 -0.003 0.000 0.276 251 E C -1.580 175.089 176.600 0.115 0.000 0.896 251 E CA -0.668 55.684 56.400 -0.079 0.000 0.774 251 E CB 2.012 31.639 29.700 -0.122 0.000 1.227 251 E HN 0.659 nan 8.360 nan 0.000 0.413 252 D N 2.029 122.684 120.400 0.424 0.000 2.376 252 D HA 0.017 4.656 4.640 -0.003 0.000 0.268 252 D C 0.303 176.800 176.300 0.328 0.000 1.252 252 D CA -0.093 54.236 54.000 0.547 0.000 1.041 252 D CB 0.214 41.412 40.800 0.663 0.000 1.109 252 D HN 0.483 nan 8.370 nan 0.000 0.552 253 W N -1.205 120.207 121.300 0.186 0.000 3.223 253 W HA 0.359 5.018 4.660 -0.003 0.000 0.389 253 W C 0.273 176.865 176.519 0.122 0.000 1.118 253 W CA -0.574 56.845 57.345 0.124 0.000 1.902 253 W CB -0.465 29.054 29.460 0.099 0.000 1.094 253 W HN 0.193 nan 8.180 nan 0.000 0.666 254 N N -0.040 118.849 118.700 0.316 0.000 2.451 254 N HA 0.139 4.878 4.740 -0.003 0.000 0.271 254 N C 1.345 176.951 175.510 0.159 0.000 1.410 254 N CA 0.621 53.796 53.050 0.208 0.000 0.884 254 N CB 1.100 39.694 38.487 0.179 0.000 1.332 254 N HN 0.208 nan 8.380 nan 0.000 0.498 255 G N 1.605 110.491 108.800 0.142 0.000 2.205 255 G HA2 -0.353 3.606 3.960 -0.003 0.000 0.269 255 G HA3 -0.353 3.606 3.960 -0.003 0.000 0.269 255 G C 0.417 175.383 174.900 0.111 0.000 0.977 255 G CA 0.472 45.629 45.100 0.096 0.000 0.652 255 G HN 0.405 nan 8.290 nan 0.000 0.539 256 R N 1.130 121.740 120.500 0.183 0.000 2.357 256 R HA 0.560 4.898 4.340 -0.003 0.000 0.296 256 R C 0.698 177.156 176.300 0.264 0.000 1.052 256 R CA 0.555 56.786 56.100 0.218 0.000 0.988 256 R CB 0.592 31.047 30.300 0.258 0.000 1.025 256 R HN 0.367 nan 8.270 nan 0.000 0.469 257 T N -0.585 114.046 114.554 0.127 0.000 2.916 257 T HA 0.674 5.022 4.350 -0.003 0.000 0.292 257 T C -0.796 173.824 174.700 -0.134 0.000 1.064 257 T CA -0.825 61.236 62.100 -0.064 0.000 1.011 257 T CB 1.839 70.629 68.868 -0.130 0.000 1.152 257 T HN 0.547 nan 8.240 nan 0.000 0.510 258 S N 0.070 115.527 115.700 -0.405 0.000 2.543 258 S HA 0.668 5.136 4.470 -0.003 0.000 0.271 258 S C -0.195 174.151 174.600 -0.423 0.000 1.148 258 S CA -0.584 57.393 58.200 -0.372 0.000 0.914 258 S CB 1.201 64.089 63.200 -0.520 0.000 1.096 258 S HN 1.337 nan 8.310 nan 0.000 0.471 259 T N -0.902 113.484 114.554 -0.279 0.000 2.897 259 T HA 0.868 5.216 4.350 -0.003 0.000 0.278 259 T C 0.012 174.576 174.700 -0.226 0.000 0.981 259 T CA -0.531 61.393 62.100 -0.293 0.000 0.973 259 T CB 1.328 70.047 68.868 -0.248 0.000 1.092 259 T HN 2.093 nan 8.240 nan 0.000 0.543 260 A N 1.733 124.407 122.820 -0.243 0.000 2.538 260 A HA 0.518 4.836 4.320 -0.003 0.000 0.293 260 A C -1.324 176.053 177.584 -0.345 0.000 1.065 260 A CA -0.906 51.026 52.037 -0.174 0.000 0.936 260 A CB 0.581 19.646 19.000 0.108 0.000 1.481 260 A HN 0.762 nan 8.150 nan 0.000 0.394 261 D N 0.830 120.887 120.400 -0.571 0.000 2.229 261 D HA 0.550 5.188 4.640 -0.003 0.000 0.249 261 D C -1.040 174.788 176.300 -0.787 0.000 1.027 261 D CA 0.437 54.153 54.000 -0.472 0.000 0.923 261 D CB 0.985 41.608 40.800 -0.295 0.000 1.174 261 D HN 0.428 nan 8.370 nan 0.000 0.443 262 Y N 0.227 120.388 120.300 -0.231 0.000 2.488 262 Y HA 0.452 5.001 4.550 -0.003 0.000 0.330 262 Y C 0.469 176.227 175.900 -0.237 0.000 1.013 262 Y CA -1.029 56.947 58.100 -0.206 0.000 1.304 262 Y CB 1.186 39.554 38.460 -0.153 0.000 1.098 262 Y HN 0.424 nan 8.280 nan 0.000 0.498 263 A N 3.418 125.938 122.820 -0.501 0.000 2.448 263 A HA 0.382 4.700 4.320 -0.003 0.000 0.239 263 A C 0.814 178.096 177.584 -0.504 0.000 1.080 263 A CA -0.065 51.358 52.037 -1.023 0.000 0.779 263 A CB 0.034 17.951 19.000 -1.807 0.000 1.026 263 A HN 0.856 nan 8.150 nan 0.000 0.499 264 M N -0.568 118.779 119.600 -0.422 0.000 2.427 264 M HA -0.165 4.313 4.480 -0.003 0.000 0.204 264 M C -0.380 176.000 176.300 0.132 0.000 0.413 264 M CA 0.459 55.736 55.300 -0.039 0.000 0.507 264 M CB -2.546 30.062 32.600 0.014 0.000 1.823 264 M HN 0.677 nan 8.290 nan 0.000 0.859 265 F N 1.989 121.978 119.950 0.064 0.000 2.484 265 F HA 0.504 5.029 4.527 -0.003 0.000 0.360 265 F C 0.561 176.433 175.800 0.119 0.000 1.101 265 F CA 0.621 58.701 58.000 0.134 0.000 1.251 265 F CB 0.553 39.644 39.000 0.151 0.000 1.132 265 F HN 0.217 nan 8.300 nan 0.000 0.570 266 K N 4.853 125.037 120.400 -0.360 0.000 2.570 266 K HA 0.532 4.850 4.320 -0.003 0.000 0.256 266 K C -2.364 174.036 176.600 -0.333 0.000 0.939 266 K CA -0.709 55.498 56.287 -0.133 0.000 0.833 266 K CB 1.728 34.221 32.500 -0.011 0.000 1.318 266 K HN 0.470 nan 8.250 nan 0.000 0.433 267 V N 2.691 122.555 119.914 -0.084 0.000 2.495 267 V HA 0.590 4.708 4.120 -0.003 0.000 0.298 267 V C 0.697 176.955 176.094 0.274 0.000 1.031 267 V CA -0.439 61.883 62.300 0.035 0.000 0.871 267 V CB 1.567 33.495 31.823 0.176 0.000 0.988 267 V HN 0.923 nan 8.190 nan 0.000 0.432 268 G N 4.563 113.507 108.800 0.239 0.000 2.543 268 G HA2 0.588 4.546 3.960 -0.003 0.000 0.290 268 G HA3 0.588 4.546 3.960 -0.003 0.000 0.290 268 G C -2.838 172.035 174.900 -0.044 0.000 1.310 268 G CA -1.540 43.671 45.100 0.185 0.000 1.025 268 G HN 0.544 nan 8.290 nan 0.000 0.502 269 P HA 0.085 nan 4.420 nan 0.000 0.270 269 P C 0.656 177.586 177.300 -0.617 0.000 1.223 269 P CA -0.108 62.696 63.100 -0.494 0.000 0.785 269 P CB 0.991 32.543 31.700 -0.247 0.000 0.923 270 E N 1.900 121.620 120.200 -0.799 0.000 2.153 270 E HA -0.231 4.117 4.350 -0.003 0.000 0.194 270 E C 1.735 178.117 176.600 -0.364 0.000 0.988 270 E CA 1.206 57.016 56.400 -0.983 0.000 0.811 270 E CB -0.351 29.096 29.700 -0.421 0.000 0.746 270 E HN 0.457 nan 8.360 nan 0.000 0.466 271 A N 1.233 123.905 122.820 -0.248 0.000 1.892 271 A HA -0.234 4.085 4.320 -0.003 0.000 0.218 271 A C 1.878 179.391 177.584 -0.118 0.000 1.188 271 A CA 2.020 53.976 52.037 -0.135 0.000 0.631 271 A CB -0.504 18.434 19.000 -0.102 0.000 0.822 271 A HN 0.311 nan 8.150 nan 0.000 0.447 272 D N -1.052 119.268 120.400 -0.134 0.000 2.336 272 D HA 0.093 4.732 4.640 -0.003 0.000 0.228 272 D C -0.073 176.217 176.300 -0.018 0.000 1.120 272 D CA 0.053 54.015 54.000 -0.062 0.000 0.839 272 D CB -0.152 40.628 40.800 -0.034 0.000 0.932 272 D HN 0.152 nan 8.370 nan 0.000 0.509 273 K N -0.051 120.316 120.400 -0.054 0.000 3.069 273 K HA -0.274 4.044 4.320 -0.003 0.000 0.267 273 K C -0.197 176.576 176.600 0.287 0.000 1.082 273 K CA 0.626 57.004 56.287 0.153 0.000 0.782 273 K CB -2.461 30.128 32.500 0.149 0.000 1.230 273 K HN 0.447 nan 8.250 nan 0.000 0.488 274 Y N -1.969 118.465 120.300 0.223 0.000 4.879 274 Y HA -0.368 4.180 4.550 -0.003 0.000 0.235 274 Y C 1.045 177.244 175.900 0.498 0.000 0.988 274 Y CA 1.595 59.827 58.100 0.219 0.000 1.960 274 Y CB -2.026 36.455 38.460 0.035 0.000 1.534 274 Y HN 0.567 nan 8.280 nan 0.000 0.550 275 R N 1.157 121.962 120.500 0.509 0.000 3.058 275 R HA -0.032 4.306 4.340 -0.003 0.000 0.231 275 R C 0.208 176.628 176.300 0.201 0.000 0.791 275 R CA 0.293 56.655 56.100 0.436 0.000 1.034 275 R CB 0.049 30.458 30.300 0.182 0.000 0.950 275 R HN 0.350 nan 8.270 nan 0.000 0.386 276 L N 4.052 125.172 121.223 -0.171 0.000 2.452 276 L HA 0.368 4.707 4.340 -0.003 0.000 0.267 276 L C -0.181 176.405 176.870 -0.473 0.000 1.188 276 L CA 1.153 55.456 54.840 -0.895 0.000 0.821 276 L CB 1.523 42.572 42.059 -1.684 0.000 1.102 276 L HN 0.895 nan 8.230 nan 0.000 0.470 277 T N 3.722 117.972 114.554 -0.506 0.000 3.767 277 T HA 0.473 4.822 4.350 -0.003 0.000 0.360 277 T C -1.487 173.069 174.700 -0.241 0.000 1.181 277 T CA -0.445 61.464 62.100 -0.318 0.000 1.110 277 T CB -0.119 68.630 68.868 -0.198 0.000 1.201 277 T HN 0.754 nan 8.240 nan 0.000 0.474 278 Y N 2.627 122.830 120.300 -0.162 0.000 2.524 278 Y HA 0.870 5.418 4.550 -0.003 0.000 0.347 278 Y C 0.693 176.639 175.900 0.078 0.000 1.005 278 Y CA -0.798 57.287 58.100 -0.025 0.000 1.025 278 Y CB 1.121 39.657 38.460 0.126 0.000 1.275 278 Y HN 0.576 nan 8.280 nan 0.000 0.460 279 A N 2.497 125.408 122.820 0.151 0.000 1.843 279 A HA 0.188 4.507 4.320 -0.003 0.000 0.213 279 A C -0.178 177.637 177.584 0.386 0.000 1.202 279 A CA 1.696 53.845 52.037 0.186 0.000 0.607 279 A CB -0.612 18.557 19.000 0.281 0.000 0.847 279 A HN 0.981 nan 8.150 nan 0.000 0.445 280 Y N -4.584 115.941 120.300 0.374 0.000 2.534 280 Y HA 0.659 5.207 4.550 -0.003 0.000 0.345 280 Y C -0.700 175.497 175.900 0.495 0.000 1.031 280 Y CA -2.558 55.807 58.100 0.443 0.000 1.022 280 Y CB 0.277 38.893 38.460 0.259 0.000 1.292 280 Y HN 0.153 nan 8.280 nan 0.000 0.459 281 F N 2.543 122.794 119.950 0.501 0.000 2.496 281 F HA 0.650 5.176 4.527 -0.003 0.000 0.344 281 F C 0.019 175.874 175.800 0.092 0.000 1.155 281 F CA 0.453 58.508 58.000 0.092 0.000 1.302 281 F CB 0.543 39.614 39.000 0.118 0.000 1.159 281 F HN 0.947 nan 8.300 nan 0.000 0.595 282 A N 2.619 124.832 122.820 -1.010 0.000 2.524 282 A HA 0.580 4.898 4.320 -0.003 0.000 0.289 282 A C -0.045 177.044 177.584 -0.824 0.000 1.248 282 A CA -0.549 51.149 52.037 -0.565 0.000 0.712 282 A CB 0.040 18.858 19.000 -0.303 0.000 1.312 282 A HN 1.299 nan 8.150 nan 0.000 0.441 283 G N -0.196 108.409 108.800 -0.326 0.000 2.515 283 G HA2 0.458 4.417 3.960 -0.003 0.000 0.293 283 G HA3 0.458 4.417 3.960 -0.003 0.000 0.293 283 G C 0.399 175.145 174.900 -0.256 0.000 0.686 283 G CA 0.878 45.853 45.100 -0.207 0.000 1.463 283 G HN 1.567 nan 8.290 nan 0.000 0.310 284 G N 1.906 110.582 108.800 -0.206 0.000 2.733 284 G HA2 0.474 4.433 3.960 -0.003 0.000 0.289 284 G HA3 0.474 4.433 3.960 -0.003 0.000 0.289 284 G C 0.273 175.270 174.900 0.160 0.000 1.473 284 G CA -0.198 44.862 45.100 -0.067 0.000 1.123 284 G HN 0.389 nan 8.290 nan 0.000 0.544 285 D N 1.481 121.940 120.400 0.098 0.000 2.328 285 D HA 0.053 4.691 4.640 -0.003 0.000 0.226 285 D C 1.637 178.069 176.300 0.220 0.000 1.066 285 D CA 0.407 54.503 54.000 0.160 0.000 0.861 285 D CB 0.724 41.597 40.800 0.121 0.000 0.912 285 D HN 0.334 nan 8.370 nan 0.000 0.521 286 A N 0.504 123.427 122.820 0.172 0.000 2.123 286 A HA 0.491 4.810 4.320 -0.003 0.000 0.214 286 A C 1.377 179.278 177.584 0.527 0.000 1.152 286 A CA 0.833 52.980 52.037 0.183 0.000 0.728 286 A CB -0.258 18.658 19.000 -0.139 0.000 0.814 286 A HN 0.590 nan 8.150 nan 0.000 0.464 287 G N -0.992 108.070 108.800 0.436 0.000 2.466 287 G HA2 0.077 4.035 3.960 -0.003 0.000 0.316 287 G HA3 0.077 4.035 3.960 -0.003 0.000 0.316 287 G C -1.038 173.901 174.900 0.065 0.000 1.270 287 G CA -0.018 45.218 45.100 0.227 0.000 0.982 287 G HN 0.425 nan 8.290 nan 0.000 0.506 288 D N 0.024 120.186 120.400 -0.397 0.000 2.502 288 D HA 0.636 5.275 4.640 -0.003 0.000 0.301 288 D C 1.292 177.440 176.300 -0.252 0.000 1.202 288 D CA 0.728 54.377 54.000 -0.584 0.000 0.878 288 D CB 0.431 40.394 40.800 -1.395 0.000 1.062 288 D HN 0.968 nan 8.370 nan 0.000 0.499 289 A N 1.869 124.343 122.820 -0.577 0.000 2.125 289 A HA -0.109 4.209 4.320 -0.003 0.000 0.219 289 A C 1.516 179.189 177.584 0.149 0.000 1.156 289 A CA 0.690 52.386 52.037 -0.569 0.000 0.671 289 A CB -0.623 17.509 19.000 -1.446 0.000 0.794 289 A HN 0.462 nan 8.150 nan 0.000 0.459 290 F N 0.060 120.077 119.950 0.112 0.000 2.293 290 F HA -0.058 4.467 4.527 -0.003 0.000 0.300 290 F C 1.816 177.850 175.800 0.391 0.000 1.086 290 F CA 1.147 59.352 58.000 0.341 0.000 1.375 290 F CB -0.710 38.332 39.000 0.069 0.000 1.045 290 F HN 0.329 nan 8.300 nan 0.000 0.516 291 D N -0.443 120.243 120.400 0.477 0.000 2.349 291 D HA 0.247 4.885 4.640 -0.003 0.000 0.224 291 D C 1.028 177.458 176.300 0.218 0.000 1.029 291 D CA 1.037 55.232 54.000 0.324 0.000 0.879 291 D CB 0.036 40.961 40.800 0.207 0.000 0.906 291 D HN 0.303 nan 8.370 nan 0.000 0.528 292 G N -0.741 108.199 108.800 0.233 0.000 2.655 292 G HA2 -0.004 3.955 3.960 -0.003 0.000 0.680 292 G HA3 -0.004 3.955 3.960 -0.003 0.000 0.680 292 G C -1.062 173.980 174.900 0.236 0.000 1.302 292 G CA -0.487 44.742 45.100 0.216 0.000 0.872 292 G HN 0.224 nan 8.290 nan 0.000 0.540 293 F N 0.450 120.415 119.950 0.024 0.000 2.622 293 F HA 0.495 5.021 4.527 -0.003 0.000 0.318 293 F C -0.861 174.870 175.800 -0.115 0.000 1.135 293 F CA -0.906 56.984 58.000 -0.182 0.000 1.015 293 F CB 2.110 40.797 39.000 -0.522 0.000 1.275 293 F HN 0.515 nan 8.300 nan 0.000 0.457 294 D N 5.720 125.667 120.400 -0.754 0.000 2.517 294 D HA 0.087 4.726 4.640 -0.003 0.000 0.220 294 D C 0.858 176.815 176.300 -0.571 0.000 1.158 294 D CA 0.108 53.837 54.000 -0.450 0.000 0.992 294 D CB 0.055 40.632 40.800 -0.371 0.000 1.058 294 D HN 0.472 nan 8.370 nan 0.000 0.516 295 F N 0.983 120.837 119.950 -0.160 0.000 2.664 295 F HA 0.016 4.541 4.527 -0.003 0.000 0.297 295 F C 2.360 178.161 175.800 0.002 0.000 1.164 295 F CA 0.846 58.871 58.000 0.043 0.000 1.472 295 F CB -0.097 39.004 39.000 0.169 0.000 1.108 295 F HN 0.570 nan 8.300 nan 0.000 0.596 296 G N -0.145 108.710 108.800 0.091 0.000 2.212 296 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.266 296 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.266 296 G C 0.928 175.891 174.900 0.104 0.000 0.978 296 G CA 0.691 45.831 45.100 0.067 0.000 0.632 296 G HN 0.367 nan 8.290 nan 0.000 0.537 297 D N 0.332 120.823 120.400 0.151 0.000 2.178 297 D HA 0.183 4.822 4.640 -0.003 0.000 0.202 297 D C 0.894 177.255 176.300 0.101 0.000 0.974 297 D CA 1.655 55.729 54.000 0.122 0.000 0.841 297 D CB 0.277 41.147 40.800 0.116 0.000 0.953 297 D HN 0.554 nan 8.370 nan 0.000 0.478 298 D N -2.538 117.929 120.400 0.113 0.000 2.663 298 D HA 0.051 4.690 4.640 -0.003 0.000 0.233 298 D C -2.419 173.943 176.300 0.104 0.000 1.240 298 D CA -1.263 52.800 54.000 0.106 0.000 0.774 298 D CB 2.086 42.963 40.800 0.129 0.000 1.443 298 D HN -0.216 nan 8.370 nan 0.000 0.441 299 P HA 0.045 nan 4.420 nan 0.000 0.249 299 P C 0.671 178.015 177.300 0.073 0.000 1.229 299 P CA 0.279 63.413 63.100 0.056 0.000 0.788 299 P CB 0.117 31.838 31.700 0.035 0.000 1.072 300 S N -2.413 113.374 115.700 0.144 0.000 2.539 300 S HA 0.103 4.571 4.470 -0.003 0.000 0.221 300 S C 1.216 175.968 174.600 0.253 0.000 0.987 300 S CA -0.293 58.006 58.200 0.164 0.000 0.929 300 S CB -0.439 62.932 63.200 0.285 0.000 0.832 300 S HN -0.155 nan 8.310 nan 0.000 0.492 301 D N 2.989 123.541 120.400 0.254 0.000 2.116 301 D HA -0.139 4.500 4.640 -0.003 0.000 0.193 301 D C 1.718 178.192 176.300 0.290 0.000 0.998 301 D CA 1.269 55.458 54.000 0.315 0.000 0.836 301 D CB -0.196 40.791 40.800 0.311 0.000 0.951 301 D HN 0.520 nan 8.370 nan 0.000 0.449 302 K N -0.659 119.832 120.400 0.152 0.000 2.097 302 K HA -0.132 4.186 4.320 -0.003 0.000 0.206 302 K C 1.519 178.228 176.600 0.181 0.000 1.049 302 K CA 0.754 57.104 56.287 0.105 0.000 0.933 302 K CB -0.075 32.401 32.500 -0.041 0.000 0.717 302 K HN 0.026 nan 8.250 nan 0.000 0.442 303 F N -0.241 119.664 119.950 -0.075 0.000 2.765 303 F HA 0.148 4.673 4.527 -0.003 0.000 0.302 303 F C 0.589 176.270 175.800 -0.198 0.000 1.111 303 F CA -0.119 57.775 58.000 -0.177 0.000 1.359 303 F CB 0.226 39.043 39.000 -0.306 0.000 1.097 303 F HN -0.062 nan 8.300 nan 0.000 0.577 304 F N -0.768 119.313 119.950 0.219 0.000 2.682 304 F HA 0.121 4.647 4.527 -0.003 0.000 0.308 304 F C 2.034 177.885 175.800 0.086 0.000 1.093 304 F CA 0.746 58.814 58.000 0.113 0.000 1.244 304 F CB -0.486 38.581 39.000 0.111 0.000 1.052 304 F HN -0.055 nan 8.300 nan 0.000 0.573 305 T N -4.123 110.602 114.554 0.284 0.000 3.004 305 T HA 0.154 4.502 4.350 -0.003 0.000 0.266 305 T C 0.833 175.480 174.700 -0.089 0.000 0.986 305 T CA 0.233 62.435 62.100 0.170 0.000 0.902 305 T CB -0.503 68.611 68.868 0.411 0.000 1.118 305 T HN 0.018 nan 8.240 nan 0.000 0.522 306 S N 1.171 116.898 115.700 0.045 0.000 2.568 306 S HA 0.191 4.659 4.470 -0.003 0.000 0.282 306 S C 0.341 174.845 174.600 -0.160 0.000 1.338 306 S CA -0.124 58.103 58.200 0.044 0.000 1.045 306 S CB 0.437 63.781 63.200 0.239 0.000 0.873 306 S HN 0.542 nan 8.310 nan 0.000 0.516 307 H N 0.362 119.550 119.070 0.196 0.000 2.885 307 H HA 0.326 4.881 4.556 -0.003 0.000 0.260 307 H C 0.710 175.980 175.328 -0.097 0.000 0.985 307 H CA -0.212 55.859 56.048 0.039 0.000 1.210 307 H CB -0.060 29.640 29.762 -0.104 0.000 1.466 307 H HN 0.716 nan 8.280 nan 0.000 0.493 308 N N 0.751 119.482 118.700 0.052 0.000 2.353 308 N HA -0.026 4.713 4.740 -0.003 0.000 0.248 308 N C 0.885 176.316 175.510 -0.131 0.000 1.240 308 N CA 0.922 53.889 53.050 -0.138 0.000 0.862 308 N CB 0.262 38.533 38.487 -0.360 0.000 1.086 308 N HN 0.598 nan 8.380 nan 0.000 0.453 309 G N 1.842 110.531 108.800 -0.186 0.000 2.187 309 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.261 309 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.261 309 G C 0.010 174.895 174.900 -0.026 0.000 1.000 309 G CA 0.408 45.443 45.100 -0.108 0.000 0.718 309 G HN 0.517 nan 8.290 nan 0.000 0.519 310 M N 0.356 119.962 119.600 0.009 0.000 2.314 310 M HA 0.521 4.999 4.480 -0.003 0.000 0.342 310 M C 0.573 177.046 176.300 0.288 0.000 1.171 310 M CA -0.294 55.085 55.300 0.132 0.000 1.098 310 M CB 1.053 33.766 32.600 0.188 0.000 1.559 310 M HN 0.255 nan 8.290 nan 0.000 0.459 311 Q N 1.842 121.799 119.800 0.262 0.000 2.293 311 Q HA 0.282 4.621 4.340 -0.003 0.000 0.251 311 Q C -1.028 175.170 176.000 0.331 0.000 0.930 311 Q CA -0.323 55.674 55.803 0.324 0.000 0.893 311 Q CB 0.956 29.799 28.738 0.175 0.000 1.215 311 Q HN 0.630 nan 8.270 nan 0.000 0.425 312 F N 1.186 121.234 119.950 0.164 0.000 2.471 312 F HA 0.135 4.660 4.527 -0.003 0.000 0.353 312 F C -0.215 175.597 175.800 0.020 0.000 1.113 312 F CA 0.625 58.477 58.000 -0.247 0.000 1.262 312 F CB 0.787 39.409 39.000 -0.629 0.000 1.146 312 F HN 0.312 nan 8.300 nan 0.000 0.578 313 S N 2.587 117.904 115.700 -0.639 0.000 2.572 313 S HA 0.435 4.903 4.470 -0.003 0.000 0.274 313 S C -0.373 173.994 174.600 -0.388 0.000 1.150 313 S CA -0.690 57.348 58.200 -0.271 0.000 0.944 313 S CB 1.659 64.759 63.200 -0.167 0.000 1.071 313 S HN 0.842 nan 8.310 nan 0.000 0.479 314 T N -0.217 114.279 114.554 -0.096 0.000 2.898 314 T HA 0.486 4.834 4.350 -0.003 0.000 0.283 314 T C 1.359 176.035 174.700 -0.040 0.000 1.059 314 T CA -0.750 61.314 62.100 -0.060 0.000 0.958 314 T CB 0.397 69.337 68.868 0.120 0.000 1.594 314 T HN 0.803 nan 8.240 nan 0.000 0.598 315 W N 1.347 122.640 121.300 -0.012 0.000 2.523 315 W HA 0.077 4.736 4.660 -0.003 0.000 0.278 315 W C 0.570 177.082 176.519 -0.012 0.000 1.236 315 W CA 1.295 58.627 57.345 -0.021 0.000 1.306 315 W CB -0.900 28.554 29.460 -0.011 0.000 1.101 315 W HN 0.679 nan 8.180 nan 0.000 0.577 316 D N 0.115 119.608 120.400 -1.513 0.000 2.325 316 D HA 0.012 4.650 4.640 -0.003 0.000 0.225 316 D C -0.372 175.533 176.300 -0.658 0.000 1.096 316 D CA -0.010 53.156 54.000 -1.389 0.000 0.844 316 D CB -1.018 38.786 40.800 -1.660 0.000 0.925 316 D HN 0.342 nan 8.370 nan 0.000 0.513 317 N N 0.237 118.656 118.700 -0.469 0.000 2.747 317 N HA 0.041 4.779 4.740 -0.003 0.000 0.262 317 N C -2.030 173.291 175.510 -0.315 0.000 1.261 317 N CA -0.397 52.378 53.050 -0.458 0.000 0.809 317 N CB 0.998 39.037 38.487 -0.747 0.000 1.450 317 N HN -0.167 nan 8.380 nan 0.000 0.560 318 D N 2.003 122.252 120.400 -0.251 0.000 2.232 318 D HA 0.344 4.982 4.640 -0.003 0.000 0.242 318 D C -0.543 175.671 176.300 -0.143 0.000 1.093 318 D CA -0.082 53.825 54.000 -0.156 0.000 0.845 318 D CB 0.904 41.644 40.800 -0.099 0.000 1.124 318 D HN 0.609 nan 8.370 nan 0.000 0.467 319 N N 1.856 120.499 118.700 -0.095 0.000 2.286 319 N HA 0.106 4.844 4.740 -0.003 0.000 0.245 319 N C -1.203 174.303 175.510 -0.005 0.000 1.363 319 N CA -0.551 52.464 53.050 -0.058 0.000 0.822 319 N CB 0.577 39.030 38.487 -0.057 0.000 1.345 319 N HN 0.385 nan 8.380 nan 0.000 0.494 320 D N -0.064 120.339 120.400 0.005 0.000 2.451 320 D HA 0.158 4.796 4.640 -0.003 0.000 0.259 320 D C 0.190 176.527 176.300 0.061 0.000 1.201 320 D CA -0.292 53.736 54.000 0.046 0.000 1.028 320 D CB 0.867 41.696 40.800 0.048 0.000 1.095 320 D HN -0.266 nan 8.370 nan 0.000 0.539 321 K N 0.084 120.538 120.400 0.089 0.000 3.127 321 K HA 0.266 4.584 4.320 -0.003 0.000 0.236 321 K C -1.100 175.564 176.600 0.106 0.000 1.271 321 K CA -0.485 55.851 56.287 0.081 0.000 1.224 321 K CB -0.717 31.842 32.500 0.099 0.000 1.482 321 K HN 0.439 nan 8.250 nan 0.000 0.435 322 F N -0.074 119.826 119.950 -0.084 0.000 2.608 322 F HA 0.218 4.744 4.527 -0.003 0.000 0.309 322 F C -0.262 175.481 175.800 -0.094 0.000 1.103 322 F CA -0.861 57.066 58.000 -0.121 0.000 0.954 322 F CB 1.491 40.415 39.000 -0.127 0.000 1.267 322 F HN -0.113 nan 8.300 nan 0.000 0.444 323 E N 3.726 123.348 120.200 -0.964 0.000 2.168 323 E HA 0.428 4.776 4.350 -0.003 0.000 0.254 323 E C 0.464 176.830 176.600 -0.390 0.000 1.228 323 E CA 1.363 57.390 56.400 -0.622 0.000 0.956 323 E CB -0.060 29.271 29.700 -0.616 0.000 1.031 323 E HN 1.009 nan 8.360 nan 0.000 0.441 324 G N 3.973 112.746 108.800 -0.044 0.000 2.526 324 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.250 324 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.250 324 G C -0.831 174.215 174.900 0.244 0.000 1.289 324 G CA -0.461 44.706 45.100 0.111 0.000 0.947 324 G HN 0.586 nan 8.290 nan 0.000 0.517 325 N N -1.006 117.795 118.700 0.169 0.000 2.372 325 N HA 0.544 5.283 4.740 -0.003 0.000 0.285 325 N C 0.808 176.288 175.510 -0.049 0.000 1.008 325 N CA -0.095 52.998 53.050 0.072 0.000 0.880 325 N CB 1.672 40.164 38.487 0.009 0.000 1.239 325 N HN 0.649 nan 8.380 nan 0.000 0.484 326 c N 0.863 119.351 118.600 -0.188 0.000 2.411 326 c HA -0.100 4.468 4.570 -0.003 0.000 0.279 326 c C 2.661 176.595 174.090 -0.260 0.000 1.288 326 c CA 1.342 57.448 56.329 -0.373 0.000 1.764 326 c CB -1.473 40.773 42.510 -0.438 0.000 1.974 326 c HN 0.953 nan 8.230 nan 0.000 0.498 327 A N 0.536 123.269 122.820 -0.145 0.000 1.841 327 A HA -0.274 4.044 4.320 -0.003 0.000 0.216 327 A C 2.140 179.706 177.584 -0.030 0.000 1.199 327 A CA 1.982 53.974 52.037 -0.075 0.000 0.621 327 A CB -0.923 18.038 19.000 -0.065 0.000 0.835 327 A HN 0.669 nan 8.150 nan 0.000 0.445 328 E N -0.481 119.739 120.200 0.034 0.000 2.219 328 E HA -0.288 4.060 4.350 -0.003 0.000 0.198 328 E C 2.115 178.682 176.600 -0.055 0.000 0.998 328 E CA 1.594 58.040 56.400 0.077 0.000 0.818 328 E CB -0.109 29.682 29.700 0.150 0.000 0.741 328 E HN 0.811 nan 8.360 nan 0.000 0.477 329 Q N -0.007 119.687 119.800 -0.177 0.000 1.984 329 Q HA -0.122 4.217 4.340 -0.003 0.000 0.196 329 Q C 2.010 177.670 176.000 -0.567 0.000 0.975 329 Q CA 1.271 56.824 55.803 -0.417 0.000 0.827 329 Q CB -0.017 28.371 28.738 -0.582 0.000 0.894 329 Q HN 0.242 nan 8.270 nan 0.000 0.438 330 D N -0.343 119.779 120.400 -0.464 0.000 2.144 330 D HA -0.061 4.578 4.640 -0.003 0.000 0.199 330 D C 0.615 176.875 176.300 -0.067 0.000 0.984 330 D CA 1.605 55.457 54.000 -0.247 0.000 0.834 330 D CB -0.013 40.739 40.800 -0.081 0.000 0.955 330 D HN 0.485 nan 8.370 nan 0.000 0.465 331 G N 0.332 109.109 108.800 -0.038 0.000 2.754 331 G HA2 -0.016 3.942 3.960 -0.003 0.000 0.215 331 G HA3 -0.016 3.942 3.960 -0.003 0.000 0.215 331 G C 0.138 175.100 174.900 0.102 0.000 1.121 331 G CA 0.498 45.610 45.100 0.020 0.000 0.954 331 G HN 0.631 nan 8.290 nan 0.000 0.511 332 S N -1.477 114.297 115.700 0.124 0.000 2.862 332 S HA 0.916 5.384 4.470 -0.003 0.000 0.300 332 S C -0.079 174.536 174.600 0.024 0.000 1.240 332 S CA 0.239 58.553 58.200 0.191 0.000 1.025 332 S CB 1.228 64.562 63.200 0.224 0.000 1.340 332 S HN 2.010 nan 8.310 nan 0.000 0.544 333 G N 0.037 108.718 108.800 -0.198 0.000 2.707 333 G HA2 0.617 4.575 3.960 -0.003 0.000 0.299 333 G HA3 0.617 4.575 3.960 -0.003 0.000 0.299 333 G C -1.539 172.922 174.900 -0.731 0.000 1.442 333 G CA -0.510 44.044 45.100 -0.909 0.000 1.009 333 G HN 0.776 nan 8.290 nan 0.000 0.515 334 W N 2.604 123.010 121.300 -1.490 0.000 2.929 334 W HA 0.334 4.992 4.660 -0.003 0.000 0.363 334 W C -1.678 174.179 176.519 -1.105 0.000 1.168 334 W CA -1.276 55.443 57.345 -1.043 0.000 1.163 334 W CB 1.058 30.455 29.460 -0.105 0.000 1.455 334 W HN 0.528 nan 8.180 nan 0.000 0.568 335 W N 4.378 125.341 121.300 -0.562 0.000 2.365 335 W HA 0.367 5.026 4.660 -0.003 0.000 0.371 335 W C 0.258 176.870 176.519 0.154 0.000 1.006 335 W CA -0.478 56.736 57.345 -0.217 0.000 1.528 335 W CB -0.289 29.009 29.460 -0.270 0.000 1.497 335 W HN -0.271 nan 8.180 nan 0.000 0.367 336 M N 2.742 122.489 119.600 0.246 0.000 2.359 336 M HA 0.304 4.782 4.480 -0.003 0.000 0.322 336 M C -0.051 176.365 176.300 0.194 0.000 1.166 336 M CA -0.750 54.707 55.300 0.261 0.000 1.067 336 M CB 1.479 34.112 32.600 0.054 0.000 1.523 336 M HN 0.486 nan 8.290 nan 0.000 0.467 337 N N 0.642 119.434 118.700 0.153 0.000 2.875 337 N HA 0.158 4.897 4.740 -0.003 0.000 0.253 337 N C -0.725 174.845 175.510 0.099 0.000 1.296 337 N CA -0.288 52.837 53.050 0.124 0.000 0.816 337 N CB 0.761 39.321 38.487 0.120 0.000 1.504 337 N HN 0.548 nan 8.380 nan 0.000 0.582 338 K N 2.352 122.806 120.400 0.090 0.000 3.020 338 K HA -0.264 4.054 4.320 -0.003 0.000 0.266 338 K C -0.193 176.328 176.600 -0.132 0.000 1.067 338 K CA 1.498 57.811 56.287 0.043 0.000 0.780 338 K CB -2.051 30.428 32.500 -0.035 0.000 1.220 338 K HN 0.907 nan 8.250 nan 0.000 0.483 339 c N -4.159 114.323 118.600 -0.196 0.000 0.189 339 c HA -0.134 4.434 4.570 -0.003 0.000 0.018 339 c C -0.233 173.789 174.090 -0.113 0.000 0.175 339 c CA 0.723 56.821 56.329 -0.386 0.000 0.500 339 c CB -1.424 40.660 42.510 -0.711 0.000 3.212 339 c HN 1.167 nan 8.230 nan 0.000 1.118 340 H N -0.989 118.137 119.070 0.093 0.000 2.967 340 H HA 0.727 5.281 4.556 -0.003 0.000 0.318 340 H C -0.327 175.190 175.328 0.314 0.000 1.375 340 H CA -0.096 56.176 56.048 0.373 0.000 1.132 340 H CB 0.838 30.822 29.762 0.369 0.000 1.848 340 H HN 1.417 nan 8.280 nan 0.000 0.524 341 A N -0.355 122.925 122.820 0.767 0.000 2.474 341 A HA 0.647 4.966 4.320 -0.003 0.000 0.221 341 A C 0.678 178.485 177.584 0.373 0.000 1.298 341 A CA 0.456 52.887 52.037 0.658 0.000 1.008 341 A CB 0.258 19.563 19.000 0.508 0.000 1.217 341 A HN 1.422 nan 8.150 nan 0.000 0.553 342 G N 1.011 110.113 108.800 0.504 0.000 2.167 342 G HA2 0.466 4.424 3.960 -0.003 0.000 0.300 342 G HA3 0.466 4.424 3.960 -0.003 0.000 0.300 342 G C -1.284 173.868 174.900 0.420 0.000 1.842 342 G CA -0.209 45.096 45.100 0.341 0.000 1.035 342 G HN 0.659 nan 8.290 nan 0.000 0.489 343 H N 2.510 121.457 119.070 -0.206 0.000 2.689 343 H HA 0.434 4.989 4.556 -0.003 0.000 0.346 343 H C -0.387 174.432 175.328 -0.849 0.000 1.037 343 H CA -1.545 53.812 56.048 -1.152 0.000 1.234 343 H CB 1.523 30.252 29.762 -1.721 0.000 1.572 343 H HN 0.222 nan 8.280 nan 0.000 0.524 344 L N 2.029 122.572 121.223 -1.133 0.000 2.509 344 L HA 0.082 4.420 4.340 -0.003 0.000 0.222 344 L C 0.722 177.244 176.870 -0.580 0.000 1.123 344 L CA 0.126 54.653 54.840 -0.522 0.000 0.856 344 L CB -0.110 41.905 42.059 -0.072 0.000 0.985 344 L HN 0.459 nan 8.230 nan 0.000 0.456 345 N N 1.012 119.235 118.700 -0.794 0.000 2.362 345 N HA 0.068 4.807 4.740 -0.003 0.000 0.204 345 N C 0.823 175.996 175.510 -0.562 0.000 1.166 345 N CA 0.116 52.839 53.050 -0.546 0.000 0.831 345 N CB 0.191 38.684 38.487 0.009 0.000 1.008 345 N HN 0.164 nan 8.380 nan 0.000 0.472 346 G N 0.207 108.519 108.800 -0.814 0.000 2.491 346 G HA2 0.114 4.072 3.960 -0.003 0.000 0.238 346 G HA3 0.114 4.072 3.960 -0.003 0.000 0.238 346 G C 0.177 174.955 174.900 -0.205 0.000 1.277 346 G CA -0.380 44.488 45.100 -0.387 0.000 0.851 346 G HN 0.130 nan 8.290 nan 0.000 0.573 347 V N 3.775 123.585 119.914 -0.175 0.000 2.506 347 V HA -0.056 4.063 4.120 -0.003 0.000 0.296 347 V C 0.153 175.977 176.094 -0.449 0.000 1.004 347 V CA -0.346 61.781 62.300 -0.288 0.000 1.150 347 V CB -0.610 30.967 31.823 -0.410 0.000 0.911 347 V HN 0.548 nan 8.190 nan 0.000 0.476 348 Y N 8.099 128.224 120.300 -0.292 0.000 2.828 348 Y HA 0.118 4.666 4.550 -0.003 0.000 0.359 348 Y C -0.233 175.561 175.900 -0.177 0.000 1.258 348 Y CA 0.228 58.234 58.100 -0.157 0.000 1.652 348 Y CB -0.258 38.183 38.460 -0.031 0.000 1.232 348 Y HN 0.686 nan 8.280 nan 0.000 0.513 349 Y N 4.622 124.761 120.300 -0.269 0.000 2.425 349 Y HA 0.177 4.726 4.550 -0.003 0.000 0.347 349 Y C 0.462 176.195 175.900 -0.278 0.000 0.976 349 Y CA -0.742 57.217 58.100 -0.235 0.000 1.190 349 Y CB 0.499 38.767 38.460 -0.320 0.000 1.136 349 Y HN 0.524 nan 8.280 nan 0.000 0.517 350 Q N 1.847 121.682 119.800 0.059 0.000 2.361 350 Q HA 0.359 4.697 4.340 -0.003 0.000 0.276 350 Q C 1.228 176.934 176.000 -0.490 0.000 1.022 350 Q CA 1.531 57.356 55.803 0.037 0.000 0.898 350 Q CB 0.462 29.323 28.738 0.206 0.000 1.246 350 Q HN 0.953 nan 8.270 nan 0.000 0.410 351 G N 2.111 110.099 108.800 -1.353 0.000 2.383 351 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.229 351 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.229 351 G C 0.862 174.690 174.900 -1.785 0.000 1.089 351 G CA 0.465 44.825 45.100 -1.233 0.000 0.640 351 G HN 1.882 nan 8.290 nan 0.000 0.510 352 G N -1.530 106.407 108.800 -1.438 0.000 2.284 352 G HA2 0.010 3.969 3.960 -0.003 0.000 0.230 352 G HA3 0.010 3.969 3.960 -0.003 0.000 0.230 352 G C 0.792 175.529 174.900 -0.270 0.000 1.021 352 G CA 1.631 46.155 45.100 -0.960 0.000 0.619 352 G HN 2.120 nan 8.290 nan 0.000 0.510 353 T N 0.918 115.406 114.554 -0.109 0.000 2.799 353 T HA 0.675 5.024 4.350 -0.003 0.000 0.286 353 T C -0.314 174.436 174.700 0.082 0.000 0.973 353 T CA 0.364 62.531 62.100 0.112 0.000 1.035 353 T CB 0.765 69.661 68.868 0.046 0.000 0.932 353 T HN 1.308 nan 8.240 nan 0.000 0.469 354 Y N 1.553 121.782 120.300 -0.117 0.000 2.728 354 Y HA 0.781 5.330 4.550 -0.003 0.000 0.330 354 Y C -0.415 175.368 175.900 -0.196 0.000 1.234 354 Y CA -0.974 56.975 58.100 -0.252 0.000 1.070 354 Y CB 0.687 38.738 38.460 -0.681 0.000 1.300 354 Y HN 0.664 nan 8.280 nan 0.000 0.467 355 S N -0.207 115.357 115.700 -0.227 0.000 2.998 355 S HA 0.502 4.970 4.470 -0.003 0.000 0.323 355 S C -0.095 174.279 174.600 -0.376 0.000 1.141 355 S CA -0.958 56.902 58.200 -0.566 0.000 0.873 355 S CB 1.679 64.640 63.200 -0.398 0.000 1.315 355 S HN 0.682 nan 8.310 nan 0.000 0.637 356 K N 0.108 120.253 120.400 -0.425 0.000 2.400 356 K HA 0.293 4.612 4.320 -0.003 0.000 0.194 356 K C 1.745 178.305 176.600 -0.066 0.000 1.033 356 K CA 0.592 56.788 56.287 -0.152 0.000 1.021 356 K CB -0.189 32.196 32.500 -0.191 0.000 0.808 356 K HN 0.613 nan 8.250 nan 0.000 0.505 357 A N 0.845 123.609 122.820 -0.093 0.000 2.119 357 A HA -0.046 4.273 4.320 -0.003 0.000 0.217 357 A C 1.906 179.503 177.584 0.021 0.000 1.153 357 A CA 0.973 52.984 52.037 -0.043 0.000 0.692 357 A CB -0.161 18.799 19.000 -0.066 0.000 0.799 357 A HN 0.094 nan 8.150 nan 0.000 0.458 358 S N 0.179 115.921 115.700 0.069 0.000 2.404 358 S HA -0.083 4.385 4.470 -0.003 0.000 0.216 358 S C 1.296 175.991 174.600 0.157 0.000 1.039 358 S CA 1.488 59.774 58.200 0.144 0.000 1.062 358 S CB -0.776 62.555 63.200 0.219 0.000 1.046 358 S HN 0.765 nan 8.310 nan 0.000 0.415 359 T N 1.232 115.906 114.554 0.200 0.000 2.904 359 T HA 0.251 4.600 4.350 -0.003 0.000 0.290 359 T C -1.979 172.783 174.700 0.104 0.000 1.018 359 T CA -1.625 60.583 62.100 0.181 0.000 1.075 359 T CB 0.735 69.772 68.868 0.281 0.000 0.986 359 T HN 0.143 nan 8.240 nan 0.000 0.523 360 P HA -0.085 nan 4.420 nan 0.000 0.229 360 P C 0.403 177.713 177.300 0.017 0.000 1.150 360 P CA 0.925 64.053 63.100 0.046 0.000 0.765 360 P CB 0.196 31.927 31.700 0.051 0.000 0.783 361 N N -1.530 117.171 118.700 0.001 0.000 2.372 361 N HA 0.129 4.867 4.740 -0.003 0.000 0.242 361 N C 0.711 176.088 175.510 -0.222 0.000 1.124 361 N CA 0.821 53.803 53.050 -0.115 0.000 0.824 361 N CB 0.921 39.322 38.487 -0.142 0.000 1.468 361 N HN 0.133 nan 8.380 nan 0.000 0.470 362 G N 1.075 109.790 108.800 -0.142 0.000 2.862 362 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.686 362 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.686 362 G C -1.557 173.204 174.900 -0.232 0.000 1.134 362 G CA -0.526 44.560 45.100 -0.023 0.000 0.791 362 G HN 0.243 nan 8.290 nan 0.000 0.592 363 Y N -0.365 120.146 120.300 0.351 0.000 2.853 363 Y HA 0.507 5.055 4.550 -0.003 0.000 0.326 363 Y C -0.002 176.108 175.900 0.349 0.000 1.384 363 Y CA -0.704 57.563 58.100 0.279 0.000 1.077 363 Y CB 1.096 39.672 38.460 0.192 0.000 1.395 363 Y HN 0.409 nan 8.280 nan 0.000 0.451 364 D N 0.144 120.798 120.400 0.423 0.000 2.722 364 D HA 0.102 4.740 4.640 -0.003 0.000 0.239 364 D C 0.467 176.938 176.300 0.286 0.000 1.249 364 D CA 0.040 54.178 54.000 0.229 0.000 0.830 364 D CB -0.671 40.147 40.800 0.031 0.000 1.025 364 D HN 0.709 nan 8.370 nan 0.000 0.486 365 N N -0.480 118.481 118.700 0.436 0.000 2.521 365 N HA -0.035 4.703 4.740 -0.003 0.000 0.188 365 N C 1.103 176.816 175.510 0.337 0.000 1.146 365 N CA -0.227 53.026 53.050 0.339 0.000 0.893 365 N CB 0.359 38.991 38.487 0.242 0.000 0.975 365 N HN -0.023 nan 8.380 nan 0.000 0.451 366 G N 0.650 109.704 108.800 0.422 0.000 2.562 366 G HA2 0.413 4.372 3.960 -0.003 0.000 0.275 366 G HA3 0.413 4.372 3.960 -0.003 0.000 0.275 366 G C -0.254 174.759 174.900 0.187 0.000 1.196 366 G CA -0.779 44.495 45.100 0.290 0.000 0.908 366 G HN 0.185 nan 8.290 nan 0.000 0.524 367 I N 2.056 122.650 120.570 0.041 0.000 2.574 367 I HA 0.091 4.259 4.170 -0.003 0.000 0.291 367 I C 0.501 176.679 176.117 0.101 0.000 1.131 367 I CA 0.170 61.438 61.300 -0.053 0.000 1.352 367 I CB -0.467 37.481 38.000 -0.087 0.000 1.431 367 I HN 0.244 nan 8.210 nan 0.000 0.543 368 I N 3.728 124.381 120.570 0.139 0.000 2.740 368 I HA 0.496 4.664 4.170 -0.003 0.000 0.303 368 I C -1.216 175.109 176.117 0.347 0.000 1.044 368 I CA -1.108 60.326 61.300 0.224 0.000 1.064 368 I CB 2.157 40.240 38.000 0.138 0.000 1.249 368 I HN 0.850 nan 8.210 nan 0.000 0.433 369 W N 5.207 126.581 121.300 0.122 0.000 1.267 369 W HA 0.429 5.088 4.660 -0.003 0.000 0.314 369 W C 0.455 177.024 176.519 0.084 0.000 0.896 369 W CA 0.039 57.461 57.345 0.129 0.000 1.521 369 W CB 1.494 31.046 29.460 0.153 0.000 1.654 369 W HN 0.918 nan 8.180 nan 0.000 0.454 370 A N 0.833 123.575 122.820 -0.129 0.000 1.944 370 A HA -0.375 3.944 4.320 -0.003 0.000 0.222 370 A C 1.912 179.113 177.584 -0.639 0.000 1.237 370 A CA 3.082 54.822 52.037 -0.494 0.000 0.668 370 A CB -1.212 17.204 19.000 -0.973 0.000 0.830 370 A HN 0.442 nan 8.150 nan 0.000 0.471 371 T N -3.392 110.761 114.554 -0.669 0.000 2.869 371 T HA -0.195 4.153 4.350 -0.003 0.000 0.270 371 T C 1.267 175.996 174.700 0.049 0.000 1.082 371 T CA 2.008 63.889 62.100 -0.365 0.000 1.123 371 T CB -0.266 68.360 68.868 -0.404 0.000 0.856 371 T HN 0.712 nan 8.240 nan 0.000 0.499 372 W N 0.648 121.949 121.300 0.002 0.000 2.922 372 W HA 0.467 5.126 4.660 -0.003 0.000 0.260 372 W C 0.395 176.971 176.519 0.096 0.000 1.088 372 W CA 0.151 57.601 57.345 0.174 0.000 1.694 372 W CB 0.668 30.372 29.460 0.406 0.000 1.064 372 W HN -0.077 nan 8.180 nan 0.000 0.611 373 K N -0.645 119.849 120.400 0.156 0.000 2.536 373 K HA 0.256 4.574 4.320 -0.003 0.000 0.269 373 K C -0.460 176.165 176.600 0.042 0.000 0.965 373 K CA -0.657 55.616 56.287 -0.024 0.000 0.860 373 K CB 1.883 34.352 32.500 -0.052 0.000 1.423 373 K HN -0.277 nan 8.250 nan 0.000 0.438 374 T N 0.701 115.247 114.554 -0.015 0.000 2.870 374 T HA -0.136 4.213 4.350 -0.003 0.000 0.311 374 T C 1.253 175.968 174.700 0.025 0.000 1.052 374 T CA 0.724 62.830 62.100 0.009 0.000 1.131 374 T CB 0.371 69.268 68.868 0.048 0.000 1.082 374 T HN 0.707 nan 8.240 nan 0.000 0.511 375 R N 2.761 123.181 120.500 -0.133 0.000 2.285 375 R HA -0.041 4.297 4.340 -0.003 0.000 0.213 375 R C 1.000 177.012 176.300 -0.480 0.000 1.068 375 R CA 0.915 56.845 56.100 -0.284 0.000 1.004 375 R CB -0.017 29.989 30.300 -0.491 0.000 0.873 375 R HN 0.687 nan 8.270 nan 0.000 0.467 376 W N 0.175 121.358 121.300 -0.196 0.000 3.223 376 W HA 0.238 4.896 4.660 -0.003 0.000 0.389 376 W C -0.516 175.839 176.519 -0.273 0.000 1.118 376 W CA -1.054 55.837 57.345 -0.757 0.000 1.902 376 W CB -0.120 28.921 29.460 -0.698 0.000 1.094 376 W HN -0.053 nan 8.180 nan 0.000 0.666 377 Y N 0.639 120.993 120.300 0.089 0.000 2.341 377 Y HA 0.461 5.009 4.550 -0.003 0.000 0.338 377 Y C -0.286 175.807 175.900 0.321 0.000 0.965 377 Y CA -1.144 57.062 58.100 0.178 0.000 1.108 377 Y CB 1.597 40.111 38.460 0.091 0.000 1.180 377 Y HN -0.371 nan 8.280 nan 0.000 0.458 378 S N 7.061 122.749 115.700 -0.021 0.000 2.456 378 S HA 0.497 4.965 4.470 -0.003 0.000 0.316 378 S C -0.385 174.162 174.600 -0.088 0.000 1.089 378 S CA -0.846 57.371 58.200 0.029 0.000 1.101 378 S CB 0.097 63.385 63.200 0.146 0.000 0.995 378 S HN 0.613 nan 8.310 nan 0.000 0.468 379 M N 3.507 123.109 119.600 0.003 0.000 2.247 379 M HA 0.048 4.526 4.480 -0.003 0.000 0.318 379 M C 1.442 177.754 176.300 0.020 0.000 1.054 379 M CA 0.611 55.946 55.300 0.058 0.000 1.117 379 M CB -0.175 32.438 32.600 0.022 0.000 1.515 379 M HN 0.689 nan 8.290 nan 0.000 0.442 380 K N 1.253 121.503 120.400 -0.250 0.000 2.128 380 K HA 0.057 4.375 4.320 -0.003 0.000 0.202 380 K C 0.182 176.590 176.600 -0.319 0.000 1.050 380 K CA 1.035 56.814 56.287 -0.846 0.000 0.966 380 K CB 0.602 32.255 32.500 -1.412 0.000 0.759 380 K HN 0.528 nan 8.250 nan 0.000 0.454 381 K N -0.626 119.637 120.400 -0.229 0.000 2.395 381 K HA 0.369 4.687 4.320 -0.003 0.000 0.245 381 K C -1.331 175.163 176.600 -0.177 0.000 1.017 381 K CA -0.844 55.340 56.287 -0.171 0.000 0.852 381 K CB 2.389 34.771 32.500 -0.195 0.000 1.311 381 K HN -0.206 nan 8.250 nan 0.000 0.452 382 T N 0.599 115.033 114.554 -0.199 0.000 3.393 382 T HA 0.254 4.603 4.350 -0.003 0.000 0.359 382 T C -1.897 172.640 174.700 -0.273 0.000 1.380 382 T CA -0.643 61.313 62.100 -0.240 0.000 1.132 382 T CB 1.538 70.287 68.868 -0.198 0.000 1.284 382 T HN 0.688 nan 8.240 nan 0.000 0.477 383 T N 3.125 117.484 114.554 -0.325 0.000 3.109 383 T HA 0.685 5.033 4.350 -0.003 0.000 0.311 383 T C -1.194 173.238 174.700 -0.447 0.000 1.011 383 T CA -0.687 61.190 62.100 -0.371 0.000 1.026 383 T CB 0.782 69.452 68.868 -0.331 0.000 1.047 383 T HN 0.489 nan 8.240 nan 0.000 0.448 384 M N 4.662 123.900 119.600 -0.605 0.000 2.167 384 M HA 0.550 5.028 4.480 -0.003 0.000 0.333 384 M C -0.604 175.051 176.300 -1.076 0.000 1.030 384 M CA -0.588 54.198 55.300 -0.856 0.000 0.963 384 M CB 1.872 33.825 32.600 -1.079 0.000 1.589 384 M HN 0.564 nan 8.290 nan 0.000 0.431 385 K N 4.466 124.482 120.400 -0.639 0.000 2.469 385 K HA 0.824 5.142 4.320 -0.003 0.000 0.254 385 K C -1.091 175.494 176.600 -0.025 0.000 0.939 385 K CA -0.930 55.193 56.287 -0.274 0.000 0.812 385 K CB 2.498 34.933 32.500 -0.109 0.000 1.301 385 K HN 0.738 nan 8.250 nan 0.000 0.433 386 I N -1.067 119.588 120.570 0.141 0.000 2.910 386 I HA 0.718 4.887 4.170 -0.003 0.000 0.310 386 I C -0.794 175.481 176.117 0.263 0.000 1.043 386 I CA -1.225 60.172 61.300 0.162 0.000 1.053 386 I CB 1.846 39.833 38.000 -0.022 0.000 1.242 386 I HN 0.717 nan 8.210 nan 0.000 0.452 387 I N 2.346 123.056 120.570 0.235 0.000 2.842 387 I HA 0.416 4.584 4.170 -0.003 0.000 0.297 387 I C -2.812 173.291 176.117 -0.022 0.000 1.380 387 I CA -2.112 59.141 61.300 -0.079 0.000 1.018 387 I CB 3.406 40.870 38.000 -0.894 0.000 1.311 387 I HN 0.399 nan 8.210 nan 0.000 0.439 388 P HA 0.043 nan 4.420 nan 0.000 0.266 388 P C 0.353 177.547 177.300 -0.176 0.000 1.215 388 P CA 0.043 62.817 63.100 -0.545 0.000 0.763 388 P CB 0.145 31.541 31.700 -0.507 0.000 0.806 389 F N 5.391 125.200 119.950 -0.236 0.000 2.176 389 F HA -0.296 4.229 4.527 -0.003 0.000 0.301 389 F C 1.791 177.516 175.800 -0.126 0.000 1.071 389 F CA 2.092 60.019 58.000 -0.123 0.000 1.289 389 F CB -1.247 37.718 39.000 -0.058 0.000 1.028 389 F HN 0.387 nan 8.300 nan 0.000 0.494 390 N N -0.044 118.564 118.700 -0.155 0.000 2.405 390 N HA -0.215 4.524 4.740 -0.003 0.000 0.189 390 N C 1.271 176.650 175.510 -0.219 0.000 1.021 390 N CA 0.811 53.722 53.050 -0.232 0.000 0.891 390 N CB -0.046 38.335 38.487 -0.176 0.000 0.955 390 N HN 0.098 nan 8.380 nan 0.000 0.443 391 R N 0.419 120.803 120.500 -0.193 0.000 2.615 391 R HA 0.254 4.592 4.340 -0.003 0.000 0.178 391 R C 0.517 176.738 176.300 -0.132 0.000 0.958 391 R CA -0.729 55.264 56.100 -0.180 0.000 1.275 391 R CB -0.961 29.188 30.300 -0.251 0.000 1.207 391 R HN 0.148 nan 8.270 nan 0.000 0.535 392 L N 2.031 123.205 121.223 -0.081 0.000 2.693 392 L HA -0.149 4.189 4.340 -0.003 0.000 0.292 392 L C 1.306 178.190 176.870 0.023 0.000 1.243 392 L CA 0.477 55.317 54.840 -0.001 0.000 0.903 392 L CB -0.046 42.066 42.059 0.089 0.000 1.160 392 L HN 0.638 nan 8.230 nan 0.000 0.496 393 T N 3.162 117.716 114.554 0.001 0.000 3.033 393 T HA 0.105 4.453 4.350 -0.003 0.000 0.248 393 T C 1.454 176.191 174.700 0.061 0.000 1.040 393 T CA 1.107 63.213 62.100 0.010 0.000 1.133 393 T CB 0.251 69.097 68.868 -0.036 0.000 0.895 393 T HN 0.752 nan 8.240 nan 0.000 0.465 394 I N -3.153 117.443 120.570 0.044 0.000 4.547 394 I HA 0.658 4.826 4.170 -0.003 0.000 0.303 394 I C 1.386 177.523 176.117 0.032 0.000 1.188 394 I CA 0.060 61.383 61.300 0.038 0.000 1.320 394 I CB 0.573 38.590 38.000 0.028 0.000 1.495 394 I HN 0.293 nan 8.210 nan 0.000 0.462 395 G N 1.010 109.832 108.800 0.035 0.000 2.838 395 G HA2 0.276 4.234 3.960 -0.003 0.000 0.118 395 G HA3 0.276 4.234 3.960 -0.003 0.000 0.118 395 G C -0.871 174.050 174.900 0.034 0.000 1.028 395 G CA 0.478 45.598 45.100 0.032 0.000 1.360 395 G HN 0.411 nan 8.290 nan 0.000 0.575 396 E N 0.000 120.212 120.200 0.021 0.000 2.725 396 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 396 E CA 0.000 56.410 56.400 0.017 0.000 0.976 396 E CB 0.000 29.711 29.700 0.018 0.000 0.812 396 E HN 0.000 nan 8.360 nan 0.000 0.440