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 1i4d_1_A DATA FIRST_RESID 23 DATA SEQUENCE SRTVDLELEL QIELLRETKR KYESVLQLGR ALTAHLYSLL QTQHALGDAF DATA SEQUENCE ADLSQKSPEL QEEFGYNAET QKLLCKNGET LLGAVNFFVS SINTLVTKTM DATA SEQUENCE EDTLMTVKQY EAARLEYDAY RTDLEELSXX XXXXXXXXXX ESAQATFQAH DATA SEQUENCE RDKYEKLRGD VAIKLKFLEE NKIKVMHKQL LLFHNAVSAY FAGNQKQLEQ 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.565 174.600 -0.058 0.000 1.055 23 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 23 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 24 R N -0.509 119.951 120.500 -0.067 0.000 3.570 24 R HA 0.318 4.655 4.340 -0.005 0.000 0.270 24 R C -1.791 174.462 176.300 -0.078 0.000 0.980 24 R CA -0.327 55.724 56.100 -0.082 0.000 0.944 24 R CB 0.977 31.243 30.300 -0.056 0.000 1.278 24 R HN 0.837 nan 8.270 nan 0.000 0.549 25 T N 2.729 117.216 114.554 -0.112 0.000 2.992 25 T HA 0.232 4.579 4.350 -0.005 0.000 0.299 25 T C -0.185 174.524 174.700 0.014 0.000 1.027 25 T CA -0.230 61.823 62.100 -0.079 0.000 1.001 25 T CB 0.228 68.971 68.868 -0.208 0.000 1.005 25 T HN 0.187 nan 8.240 nan 0.000 0.599 26 V N 3.594 123.534 119.914 0.044 0.000 2.498 26 V HA 0.208 4.325 4.120 -0.005 0.000 0.279 26 V C 0.674 176.841 176.094 0.122 0.000 1.048 26 V CA -0.370 61.975 62.300 0.075 0.000 0.967 26 V CB 1.227 33.077 31.823 0.046 0.000 0.988 26 V HN 0.760 nan 8.190 nan 0.000 0.473 27 D N 3.808 124.300 120.400 0.154 0.000 2.670 27 D HA 0.134 4.771 4.640 -0.005 0.000 0.255 27 D C 1.515 177.871 176.300 0.092 0.000 1.286 27 D CA -0.325 53.766 54.000 0.151 0.000 0.830 27 D CB 1.009 41.944 40.800 0.224 0.000 1.065 27 D HN 0.457 nan 8.370 nan 0.000 0.486 28 L N 1.468 122.734 121.223 0.072 0.000 2.403 28 L HA -0.447 3.890 4.340 -0.005 0.000 0.237 28 L C 1.761 178.652 176.870 0.034 0.000 1.138 28 L CA 2.378 57.246 54.840 0.047 0.000 0.841 28 L CB -0.503 41.577 42.059 0.035 0.000 0.979 28 L HN 0.017 nan 8.230 nan 0.000 0.435 29 E N -0.937 119.277 120.200 0.023 0.000 2.048 29 E HA -0.286 4.061 4.350 -0.005 0.000 0.202 29 E C 2.033 178.631 176.600 -0.003 0.000 1.021 29 E CA 2.082 58.485 56.400 0.005 0.000 0.825 29 E CB -0.505 29.192 29.700 -0.005 0.000 0.756 29 E HN 0.587 nan 8.360 nan 0.000 0.454 30 L N 0.972 122.191 121.223 -0.007 0.000 2.093 30 L HA -0.157 4.180 4.340 -0.005 0.000 0.208 30 L C 2.012 178.889 176.870 0.012 0.000 1.085 30 L CA 1.689 56.511 54.840 -0.031 0.000 0.755 30 L CB -0.125 41.884 42.059 -0.083 0.000 0.904 30 L HN 0.109 nan 8.230 nan 0.000 0.435 31 E N -0.593 119.643 120.200 0.061 0.000 2.118 31 E HA -0.249 4.098 4.350 -0.005 0.000 0.195 31 E C 2.255 178.881 176.600 0.043 0.000 0.992 31 E CA 1.473 57.922 56.400 0.081 0.000 0.804 31 E CB -0.190 29.563 29.700 0.089 0.000 0.741 31 E HN 0.513 nan 8.360 nan 0.000 0.458 32 L N 0.615 121.853 121.223 0.026 0.000 1.994 32 L HA -0.251 4.086 4.340 -0.005 0.000 0.208 32 L C 2.635 179.507 176.870 0.003 0.000 1.071 32 L CA 1.331 56.179 54.840 0.014 0.000 0.745 32 L CB -0.337 41.727 42.059 0.009 0.000 0.892 32 L HN 0.171 nan 8.230 nan 0.000 0.431 33 Q N -0.326 119.469 119.800 -0.008 0.000 2.217 33 Q HA -0.261 4.076 4.340 -0.005 0.000 0.209 33 Q C 2.175 178.162 176.000 -0.022 0.000 0.988 33 Q CA 1.623 57.412 55.803 -0.023 0.000 0.878 33 Q CB -0.116 28.596 28.738 -0.043 0.000 0.909 33 Q HN 0.562 nan 8.270 nan 0.000 0.424 34 I N -0.207 120.360 120.570 -0.005 0.000 2.162 34 I HA -0.219 3.948 4.170 -0.005 0.000 0.238 34 I C 2.111 178.232 176.117 0.006 0.000 1.076 34 I CA 0.941 62.245 61.300 0.007 0.000 1.353 34 I CB -0.085 37.944 38.000 0.048 0.000 1.063 34 I HN 0.109 nan 8.210 nan 0.000 0.408 35 E N 0.815 121.023 120.200 0.013 0.000 2.204 35 E HA -0.208 4.139 4.350 -0.005 0.000 0.195 35 E C 1.918 178.517 176.600 -0.000 0.000 0.990 35 E CA 0.845 57.251 56.400 0.009 0.000 0.821 35 E CB -0.193 29.516 29.700 0.014 0.000 0.750 35 E HN 0.293 nan 8.360 nan 0.000 0.477 36 L N -0.304 120.916 121.223 -0.005 0.000 2.056 36 L HA -0.105 4.232 4.340 -0.005 0.000 0.207 36 L C 2.104 178.958 176.870 -0.028 0.000 1.078 36 L CA 1.113 55.946 54.840 -0.011 0.000 0.749 36 L CB -0.349 41.702 42.059 -0.012 0.000 0.901 36 L HN 0.258 nan 8.230 nan 0.000 0.433 37 L N -0.499 120.702 121.223 -0.038 0.000 2.083 37 L HA -0.187 4.150 4.340 -0.005 0.000 0.209 37 L C 2.576 179.409 176.870 -0.061 0.000 1.083 37 L CA 1.654 56.455 54.840 -0.065 0.000 0.752 37 L CB -0.590 41.433 42.059 -0.061 0.000 0.899 37 L HN 0.165 nan 8.230 nan 0.000 0.433 38 R N -0.557 119.924 120.500 -0.033 0.000 2.096 38 R HA -0.169 4.168 4.340 -0.005 0.000 0.235 38 R C 2.310 178.599 176.300 -0.018 0.000 1.127 38 R CA 1.691 57.777 56.100 -0.023 0.000 0.968 38 R CB -0.217 30.079 30.300 -0.006 0.000 0.861 38 R HN 0.567 nan 8.270 nan 0.000 0.440 39 E N -0.580 119.613 120.200 -0.011 0.000 2.028 39 E HA -0.124 4.223 4.350 -0.005 0.000 0.190 39 E C 1.546 178.152 176.600 0.010 0.000 0.984 39 E CA 1.440 57.844 56.400 0.006 0.000 0.800 39 E CB 0.135 29.843 29.700 0.014 0.000 0.758 39 E HN 0.166 nan 8.360 nan 0.000 0.448 40 T N 1.175 115.717 114.554 -0.019 0.000 2.714 40 T HA -0.268 4.079 4.350 -0.005 0.000 0.268 40 T C 1.716 176.358 174.700 -0.097 0.000 1.036 40 T CA 1.985 64.053 62.100 -0.052 0.000 1.148 40 T CB -0.257 68.499 68.868 -0.187 0.000 0.856 40 T HN 0.086 nan 8.240 nan 0.000 0.462 41 K N 1.013 121.348 120.400 -0.108 0.000 2.002 41 K HA -0.043 4.274 4.320 -0.005 0.000 0.209 41 K C 2.367 178.981 176.600 0.024 0.000 1.048 41 K CA 1.448 57.688 56.287 -0.079 0.000 0.930 41 K CB -0.216 32.246 32.500 -0.063 0.000 0.714 41 K HN 0.210 nan 8.250 nan 0.000 0.438 42 R N 0.492 121.009 120.500 0.029 0.000 2.082 42 R HA -0.109 4.228 4.340 -0.005 0.000 0.234 42 R C 2.396 178.742 176.300 0.078 0.000 1.136 42 R CA 2.282 58.408 56.100 0.043 0.000 0.935 42 R CB -0.295 30.023 30.300 0.030 0.000 0.842 42 R HN 0.187 nan 8.270 nan 0.000 0.430 43 K N -0.572 119.894 120.400 0.109 0.000 2.074 43 K HA -0.222 4.095 4.320 -0.005 0.000 0.209 43 K C 2.083 178.770 176.600 0.145 0.000 1.048 43 K CA 1.758 58.119 56.287 0.124 0.000 0.926 43 K CB -0.306 32.287 32.500 0.155 0.000 0.713 43 K HN 0.191 nan 8.250 nan 0.000 0.444 44 Y N 1.690 121.970 120.300 -0.033 0.000 2.224 44 Y HA -0.157 4.387 4.550 -0.009 0.000 0.289 44 Y C 1.969 177.830 175.900 -0.066 0.000 1.146 44 Y CA 1.208 59.274 58.100 -0.056 0.000 1.182 44 Y CB -0.220 38.200 38.460 -0.067 0.000 0.983 44 Y HN 0.166 nan 8.280 nan 0.000 0.524 45 E N -1.311 118.954 120.200 0.108 0.000 2.338 45 E HA -0.146 4.201 4.350 -0.005 0.000 0.197 45 E C 2.239 178.843 176.600 0.006 0.000 1.007 45 E CA 0.965 57.384 56.400 0.032 0.000 0.849 45 E CB -0.110 29.605 29.700 0.024 0.000 0.774 45 E HN 0.255 nan 8.360 nan 0.000 0.506 46 S N 0.042 115.749 115.700 0.012 0.000 2.388 46 S HA -0.063 4.404 4.470 -0.005 0.000 0.223 46 S C 2.092 176.678 174.600 -0.024 0.000 1.034 46 S CA 0.332 58.531 58.200 -0.002 0.000 0.963 46 S CB 0.042 63.247 63.200 0.008 0.000 0.827 46 S HN 0.071 nan 8.310 nan 0.000 0.481 47 V N 2.303 122.185 119.914 -0.053 0.000 2.392 47 V HA -0.115 4.002 4.120 -0.005 0.000 0.249 47 V C 2.463 178.516 176.094 -0.068 0.000 1.059 47 V CA 1.476 63.728 62.300 -0.079 0.000 1.051 47 V CB -0.643 31.075 31.823 -0.174 0.000 0.658 47 V HN 0.416 nan 8.190 nan 0.000 0.455 48 L N -0.475 120.697 121.223 -0.086 0.000 2.083 48 L HA -0.156 4.181 4.340 -0.005 0.000 0.209 48 L C 2.481 179.320 176.870 -0.052 0.000 1.083 48 L CA 1.792 56.577 54.840 -0.091 0.000 0.752 48 L CB -0.975 41.037 42.059 -0.078 0.000 0.899 48 L HN 0.346 nan 8.230 nan 0.000 0.433 49 Q N -0.575 119.204 119.800 -0.033 0.000 1.917 49 Q HA -0.187 4.150 4.340 -0.005 0.000 0.205 49 Q C 2.302 178.286 176.000 -0.025 0.000 0.988 49 Q CA 1.889 57.677 55.803 -0.025 0.000 0.851 49 Q CB -0.747 27.984 28.738 -0.012 0.000 0.916 49 Q HN 0.454 nan 8.270 nan 0.000 0.424 50 L N -0.014 121.201 121.223 -0.014 0.000 2.030 50 L HA -0.289 4.048 4.340 -0.005 0.000 0.222 50 L C 2.427 179.291 176.870 -0.009 0.000 1.082 50 L CA 1.730 56.566 54.840 -0.006 0.000 0.785 50 L CB -1.462 40.600 42.059 0.005 0.000 0.895 50 L HN 0.391 nan 8.230 nan 0.000 0.439 51 G N -0.262 108.542 108.800 0.007 0.000 2.529 51 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.219 51 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.219 51 G C 1.688 176.599 174.900 0.020 0.000 1.177 51 G CA 1.029 46.158 45.100 0.049 0.000 0.773 51 G HN 0.328 nan 8.290 nan 0.000 0.573 52 R N 0.576 121.067 120.500 -0.016 0.000 2.080 52 R HA -0.058 4.279 4.340 -0.005 0.000 0.236 52 R C 3.075 179.326 176.300 -0.082 0.000 1.137 52 R CA 1.306 57.383 56.100 -0.039 0.000 0.943 52 R CB -0.637 29.635 30.300 -0.045 0.000 0.846 52 R HN 0.364 nan 8.270 nan 0.000 0.431 53 A N 1.599 124.351 122.820 -0.115 0.000 1.883 53 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 53 A C 2.172 179.509 177.584 -0.411 0.000 1.186 53 A CA 1.333 53.217 52.037 -0.256 0.000 0.624 53 A CB -0.627 18.257 19.000 -0.194 0.000 0.822 53 A HN 0.257 nan 8.150 nan 0.000 0.444 54 L N -0.052 121.058 121.223 -0.189 0.000 2.021 54 L HA -0.196 4.141 4.340 -0.005 0.000 0.215 54 L C 2.501 179.330 176.870 -0.067 0.000 1.074 54 L CA 2.893 57.685 54.840 -0.081 0.000 0.760 54 L CB -1.123 40.965 42.059 0.048 0.000 0.889 54 L HN 0.423 nan 8.230 nan 0.000 0.433 55 T N -0.160 114.366 114.554 -0.046 0.000 2.665 55 T HA -0.263 4.084 4.350 -0.005 0.000 0.268 55 T C 1.886 176.587 174.700 0.001 0.000 1.035 55 T CA 1.671 63.766 62.100 -0.009 0.000 1.151 55 T CB -0.671 68.189 68.868 -0.015 0.000 0.862 55 T HN 0.579 nan 8.240 nan 0.000 0.438 56 A N 0.957 123.734 122.820 -0.073 0.000 1.933 56 A HA -0.172 4.145 4.320 -0.005 0.000 0.218 56 A C 1.922 179.612 177.584 0.176 0.000 1.175 56 A CA 1.812 53.863 52.037 0.023 0.000 0.628 56 A CB -0.887 18.079 19.000 -0.056 0.000 0.814 56 A HN 0.753 nan 8.150 nan 0.000 0.444 57 H N -0.723 118.402 119.070 0.091 0.000 2.363 57 H HA 0.055 4.608 4.556 -0.005 0.000 0.301 57 H C 1.989 177.355 175.328 0.064 0.000 1.074 57 H CA 0.957 57.046 56.048 0.068 0.000 1.354 57 H CB -0.111 29.679 29.762 0.046 0.000 1.397 57 H HN 0.343 nan 8.280 nan 0.000 0.516 58 L N 0.124 121.452 121.223 0.175 0.000 2.042 58 L HA -0.255 4.082 4.340 -0.005 0.000 0.210 58 L C 2.455 179.413 176.870 0.147 0.000 1.076 58 L CA 1.171 56.070 54.840 0.099 0.000 0.749 58 L CB -0.443 41.638 42.059 0.037 0.000 0.893 58 L HN 0.340 nan 8.230 nan 0.000 0.432 59 Y N 0.818 121.138 120.300 0.033 0.000 2.097 59 Y HA -0.293 4.254 4.550 -0.005 0.000 0.282 59 Y C 2.817 178.738 175.900 0.036 0.000 1.152 59 Y CA 1.628 59.744 58.100 0.027 0.000 1.136 59 Y CB -0.503 37.970 38.460 0.022 0.000 0.975 59 Y HN 0.092 nan 8.280 nan 0.000 0.498 60 S N 0.347 116.067 115.700 0.033 0.000 2.370 60 S HA -0.198 4.269 4.470 -0.005 0.000 0.226 60 S C 1.943 176.505 174.600 -0.063 0.000 1.033 60 S CA 1.550 59.707 58.200 -0.072 0.000 1.011 60 S CB -0.678 62.551 63.200 0.049 0.000 0.852 60 S HN 0.309 nan 8.310 nan 0.000 0.457 61 L N 1.650 122.874 121.223 0.003 0.000 1.943 61 L HA -0.090 4.247 4.340 -0.005 0.000 0.215 61 L C 2.280 179.146 176.870 -0.008 0.000 1.074 61 L CA 1.494 56.336 54.840 0.005 0.000 0.759 61 L CB -1.138 40.943 42.059 0.037 0.000 0.888 61 L HN 0.259 nan 8.230 nan 0.000 0.433 62 L N -1.020 120.209 121.223 0.010 0.000 2.058 62 L HA -0.418 3.919 4.340 -0.005 0.000 0.226 62 L C 2.681 179.547 176.870 -0.007 0.000 1.089 62 L CA 1.868 56.720 54.840 0.020 0.000 0.799 62 L CB -0.949 41.133 42.059 0.038 0.000 0.900 62 L HN 0.453 nan 8.230 nan 0.000 0.442 63 Q N -0.882 118.854 119.800 -0.107 0.000 2.020 63 Q HA -0.169 4.168 4.340 -0.005 0.000 0.202 63 Q C 2.192 178.168 176.000 -0.040 0.000 0.982 63 Q CA 2.081 57.817 55.803 -0.113 0.000 0.838 63 Q CB -0.393 28.186 28.738 -0.264 0.000 0.899 63 Q HN 0.547 nan 8.270 nan 0.000 0.423 64 T N 1.391 115.905 114.554 -0.066 0.000 2.720 64 T HA -0.202 4.145 4.350 -0.005 0.000 0.268 64 T C 1.794 176.460 174.700 -0.057 0.000 1.037 64 T CA 1.460 63.524 62.100 -0.060 0.000 1.144 64 T CB -0.204 68.629 68.868 -0.058 0.000 0.864 64 T HN 0.318 nan 8.240 nan 0.000 0.444 65 Q N -0.212 119.572 119.800 -0.026 0.000 2.079 65 Q HA -0.135 4.202 4.340 -0.005 0.000 0.200 65 Q C 2.231 178.210 176.000 -0.035 0.000 0.974 65 Q CA 1.534 57.321 55.803 -0.027 0.000 0.840 65 Q CB -0.272 28.473 28.738 0.011 0.000 0.898 65 Q HN 0.682 nan 8.270 nan 0.000 0.430 66 H N 0.605 119.638 119.070 -0.062 0.000 2.352 66 H HA -0.117 4.436 4.556 -0.005 0.000 0.299 66 H C 1.888 177.167 175.328 -0.080 0.000 1.097 66 H CA 1.887 57.901 56.048 -0.056 0.000 1.311 66 H CB -0.040 29.692 29.762 -0.050 0.000 1.377 66 H HN 0.268 nan 8.280 nan 0.000 0.504 67 A N 0.464 123.272 122.820 -0.020 0.000 1.858 67 A HA -0.115 4.202 4.320 -0.005 0.000 0.216 67 A C 2.340 179.794 177.584 -0.217 0.000 1.190 67 A CA 1.512 53.498 52.037 -0.084 0.000 0.617 67 A CB -1.001 17.968 19.000 -0.051 0.000 0.827 67 A HN 0.444 nan 8.150 nan 0.000 0.443 68 L N 0.253 121.319 121.223 -0.261 0.000 2.187 68 L HA -0.086 4.251 4.340 -0.005 0.000 0.213 68 L C 2.395 178.967 176.870 -0.497 0.000 1.100 68 L CA 1.854 56.404 54.840 -0.483 0.000 0.765 68 L CB -1.011 40.770 42.059 -0.464 0.000 0.904 68 L HN 0.379 nan 8.230 nan 0.000 0.437 69 G N -1.404 107.230 108.800 -0.277 0.000 2.414 69 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.215 69 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.215 69 G C 1.242 176.048 174.900 -0.157 0.000 1.188 69 G CA 0.785 45.790 45.100 -0.159 0.000 0.783 69 G HN 0.366 nan 8.290 nan 0.000 0.537 70 D N 0.708 120.960 120.400 -0.246 0.000 2.178 70 D HA 0.048 4.685 4.640 -0.005 0.000 0.201 70 D C 2.719 178.932 176.300 -0.145 0.000 0.980 70 D CA 1.133 55.022 54.000 -0.185 0.000 0.842 70 D CB -0.175 40.506 40.800 -0.198 0.000 0.948 70 D HN 0.313 nan 8.370 nan 0.000 0.472 71 A N -0.058 122.643 122.820 -0.199 0.000 1.841 71 A HA -0.119 4.198 4.320 -0.005 0.000 0.214 71 A C 2.124 179.624 177.584 -0.140 0.000 1.195 71 A CA 0.908 52.825 52.037 -0.200 0.000 0.611 71 A CB -1.137 17.692 19.000 -0.284 0.000 0.835 71 A HN 0.255 nan 8.150 nan 0.000 0.443 72 F N 0.221 120.076 119.950 -0.157 0.000 2.120 72 F HA -0.260 4.264 4.527 -0.005 0.000 0.300 72 F C 2.929 178.609 175.800 -0.199 0.000 1.095 72 F CA 0.519 58.415 58.000 -0.172 0.000 1.249 72 F CB -0.189 38.848 39.000 0.061 0.000 0.995 72 F HN 0.330 nan 8.300 nan 0.000 0.480 73 A N 0.191 123.059 122.820 0.080 0.000 1.883 73 A HA -0.323 3.994 4.320 -0.005 0.000 0.217 73 A C 1.725 179.278 177.584 -0.052 0.000 1.186 73 A CA 2.318 54.366 52.037 0.018 0.000 0.624 73 A CB -1.090 17.907 19.000 -0.006 0.000 0.822 73 A HN 0.419 nan 8.150 nan 0.000 0.444 74 D N -0.301 120.043 120.400 -0.094 0.000 2.104 74 D HA -0.143 4.494 4.640 -0.005 0.000 0.194 74 D C 1.810 178.011 176.300 -0.165 0.000 0.994 74 D CA 1.491 55.425 54.000 -0.110 0.000 0.830 74 D CB -0.256 40.479 40.800 -0.108 0.000 0.959 74 D HN 0.404 nan 8.370 nan 0.000 0.452 75 L N -0.173 120.851 121.223 -0.333 0.000 2.131 75 L HA -0.142 4.195 4.340 -0.005 0.000 0.210 75 L C 2.599 179.294 176.870 -0.291 0.000 1.092 75 L CA 1.060 55.600 54.840 -0.499 0.000 0.759 75 L CB -0.537 40.754 42.059 -1.280 0.000 0.903 75 L HN 0.111 nan 8.230 nan 0.000 0.435 76 S N -0.428 115.159 115.700 -0.189 0.000 2.348 76 S HA -0.294 4.173 4.470 -0.005 0.000 0.221 76 S C 1.995 176.619 174.600 0.040 0.000 1.033 76 S CA 1.608 59.855 58.200 0.080 0.000 1.010 76 S CB -0.158 63.111 63.200 0.115 0.000 0.891 76 S HN 0.450 nan 8.310 nan 0.000 0.442 77 Q N 0.056 119.854 119.800 -0.004 0.000 2.234 77 Q HA -0.049 4.288 4.340 -0.005 0.000 0.206 77 Q C 0.506 176.506 176.000 -0.001 0.000 0.980 77 Q CA 1.173 56.975 55.803 -0.002 0.000 0.869 77 Q CB 0.069 28.798 28.738 -0.016 0.000 0.912 77 Q HN 0.434 nan 8.270 nan 0.000 0.436 78 K N -0.681 119.713 120.400 -0.010 0.000 2.934 78 K HA 0.194 4.511 4.320 -0.005 0.000 0.210 78 K C -0.755 175.861 176.600 0.026 0.000 1.122 78 K CA -0.089 56.198 56.287 -0.000 0.000 1.033 78 K CB 1.271 33.761 32.500 -0.018 0.000 0.779 78 K HN -0.176 nan 8.250 nan 0.000 0.459 79 S N 0.880 116.618 115.700 0.063 0.000 2.708 79 S HA 0.232 4.699 4.470 -0.005 0.000 0.141 79 S C -2.354 172.313 174.600 0.111 0.000 1.349 79 S CA -1.165 57.104 58.200 0.115 0.000 1.206 79 S CB 0.360 63.698 63.200 0.230 0.000 1.603 79 S HN -0.049 nan 8.310 nan 0.000 0.415 80 P HA -0.204 nan 4.420 nan 0.000 0.218 80 P C 1.378 178.702 177.300 0.039 0.000 1.165 80 P CA 1.462 64.588 63.100 0.044 0.000 0.922 80 P CB 0.144 31.861 31.700 0.028 0.000 0.794 81 E N -1.133 119.088 120.200 0.035 0.000 2.209 81 E HA -0.118 4.229 4.350 -0.005 0.000 0.196 81 E C 1.636 178.239 176.600 0.005 0.000 0.993 81 E CA 1.046 57.456 56.400 0.016 0.000 0.819 81 E CB -0.438 29.270 29.700 0.013 0.000 0.745 81 E HN 0.381 nan 8.360 nan 0.000 0.477 82 L N 0.113 121.356 121.223 0.033 0.000 2.959 82 L HA 0.160 4.497 4.340 -0.005 0.000 0.259 82 L C 2.104 179.013 176.870 0.065 0.000 1.185 82 L CA -0.128 54.702 54.840 -0.016 0.000 0.998 82 L CB 0.204 42.200 42.059 -0.104 0.000 1.337 82 L HN -0.020 nan 8.230 nan 0.000 0.555 83 Q N 1.076 120.937 119.800 0.103 0.000 2.112 83 Q HA -0.267 4.070 4.340 -0.005 0.000 0.206 83 Q C 1.545 177.596 176.000 0.085 0.000 0.987 83 Q CA 2.181 58.057 55.803 0.121 0.000 0.858 83 Q CB 0.209 28.987 28.738 0.067 0.000 0.905 83 Q HN 0.594 nan 8.270 nan 0.000 0.420 84 E N 0.003 120.214 120.200 0.019 0.000 2.028 84 E HA -0.199 4.148 4.350 -0.005 0.000 0.191 84 E C 1.950 178.559 176.600 0.015 0.000 0.988 84 E CA 1.289 57.673 56.400 -0.026 0.000 0.799 84 E CB -0.056 29.594 29.700 -0.083 0.000 0.755 84 E HN 0.468 nan 8.360 nan 0.000 0.447 85 E N 0.760 120.963 120.200 0.005 0.000 2.110 85 E HA -0.184 4.163 4.350 -0.005 0.000 0.193 85 E C 2.009 178.578 176.600 -0.051 0.000 0.988 85 E CA 1.038 57.449 56.400 0.018 0.000 0.804 85 E CB -0.573 29.029 29.700 -0.163 0.000 0.745 85 E HN 0.341 nan 8.360 nan 0.000 0.458 86 F N 1.766 121.675 119.950 -0.068 0.000 2.098 86 F HA -0.014 4.510 4.527 -0.005 0.000 0.294 86 F C 2.720 178.491 175.800 -0.048 0.000 1.107 86 F CA 0.928 58.843 58.000 -0.142 0.000 1.234 86 F CB -0.347 38.622 39.000 -0.052 0.000 1.002 86 F HN 0.146 nan 8.300 nan 0.000 0.472 87 G N -1.102 107.833 108.800 0.225 0.000 2.442 87 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.219 87 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.219 87 G C 1.515 176.521 174.900 0.177 0.000 1.141 87 G CA 0.631 45.825 45.100 0.158 0.000 0.763 87 G HN 0.432 nan 8.290 nan 0.000 0.554 88 Y N 1.206 121.506 120.300 -0.001 0.000 2.040 88 Y HA -0.265 4.282 4.550 -0.005 0.000 0.275 88 Y C 3.001 178.886 175.900 -0.024 0.000 1.171 88 Y CA 1.481 59.563 58.100 -0.031 0.000 1.123 88 Y CB -0.010 38.406 38.460 -0.074 0.000 0.963 88 Y HN 0.191 nan 8.280 nan 0.000 0.493 89 N N 0.163 118.890 118.700 0.045 0.000 2.216 89 N HA -0.143 4.594 4.740 -0.005 0.000 0.183 89 N C 1.874 177.514 175.510 0.217 0.000 1.017 89 N CA 0.958 53.984 53.050 -0.040 0.000 0.861 89 N CB -0.346 37.874 38.487 -0.445 0.000 0.986 89 N HN 0.436 nan 8.380 nan 0.000 0.428 90 A N 2.272 125.255 122.820 0.271 0.000 1.859 90 A HA -0.196 4.121 4.320 -0.005 0.000 0.217 90 A C 2.075 179.751 177.584 0.154 0.000 1.198 90 A CA 1.447 53.657 52.037 0.289 0.000 0.629 90 A CB -0.474 18.652 19.000 0.211 0.000 0.830 90 A HN 0.180 nan 8.150 nan 0.000 0.446 91 E N -0.290 119.982 120.200 0.120 0.000 2.038 91 E HA -0.196 4.151 4.350 -0.005 0.000 0.195 91 E C 2.362 178.998 176.600 0.061 0.000 1.000 91 E CA 2.086 58.532 56.400 0.078 0.000 0.803 91 E CB -1.393 28.353 29.700 0.077 0.000 0.750 91 E HN 0.834 nan 8.360 nan 0.000 0.448 92 T N -0.665 113.928 114.554 0.066 0.000 2.737 92 T HA -0.234 4.113 4.350 -0.005 0.000 0.269 92 T C 1.965 176.679 174.700 0.024 0.000 1.040 92 T CA 1.678 63.793 62.100 0.025 0.000 1.142 92 T CB -0.103 68.762 68.868 -0.005 0.000 0.861 92 T HN -0.090 nan 8.240 nan 0.000 0.456 93 Q N 1.049 120.888 119.800 0.066 0.000 2.119 93 Q HA 0.142 4.479 4.340 -0.005 0.000 0.201 93 Q C 2.358 178.369 176.000 0.018 0.000 0.972 93 Q CA 1.416 57.250 55.803 0.052 0.000 0.847 93 Q CB -0.250 28.544 28.738 0.092 0.000 0.903 93 Q HN 0.640 nan 8.270 nan 0.000 0.433 94 K N -0.538 119.872 120.400 0.017 0.000 2.148 94 K HA -0.123 4.194 4.320 -0.005 0.000 0.204 94 K C 1.799 178.408 176.600 0.014 0.000 1.050 94 K CA 0.876 57.162 56.287 -0.002 0.000 0.942 94 K CB -0.091 32.407 32.500 -0.004 0.000 0.724 94 K HN 0.137 nan 8.250 nan 0.000 0.446 95 L N 0.688 121.916 121.223 0.009 0.000 2.049 95 L HA -0.046 4.291 4.340 -0.005 0.000 0.203 95 L C 1.776 178.637 176.870 -0.015 0.000 1.074 95 L CA 1.348 56.185 54.840 -0.005 0.000 0.749 95 L CB -0.453 41.594 42.059 -0.019 0.000 0.907 95 L HN -0.034 nan 8.230 nan 0.000 0.439 96 L N -0.353 120.852 121.223 -0.029 0.000 2.263 96 L HA -0.271 4.066 4.340 -0.005 0.000 0.216 96 L C 2.749 179.645 176.870 0.043 0.000 1.111 96 L CA 1.740 56.559 54.840 -0.035 0.000 0.773 96 L CB -1.160 40.878 42.059 -0.035 0.000 0.906 96 L HN 0.601 nan 8.230 nan 0.000 0.439 97 C N -0.780 118.549 119.300 0.048 0.000 2.476 97 C HA -0.132 4.325 4.460 -0.005 0.000 0.278 97 C C 2.823 177.866 174.990 0.088 0.000 1.274 97 C CA 0.584 59.649 59.018 0.078 0.000 1.713 97 C CB -0.523 27.272 27.740 0.092 0.000 2.039 97 C HN 0.496 nan 8.230 nan 0.000 0.484 98 K N 0.605 121.047 120.400 0.069 0.000 1.973 98 K HA -0.107 4.210 4.320 -0.005 0.000 0.212 98 K C 1.726 178.376 176.600 0.083 0.000 1.047 98 K CA 1.875 58.202 56.287 0.066 0.000 0.937 98 K CB -0.476 32.051 32.500 0.045 0.000 0.721 98 K HN 0.410 nan 8.250 nan 0.000 0.440 99 N N 0.553 119.294 118.700 0.068 0.000 2.247 99 N HA -0.144 4.593 4.740 -0.005 0.000 0.189 99 N C 1.710 177.402 175.510 0.303 0.000 1.009 99 N CA 1.320 54.435 53.050 0.110 0.000 0.872 99 N CB -0.668 37.788 38.487 -0.053 0.000 0.980 99 N HN 0.391 nan 8.380 nan 0.000 0.436 100 G N 0.580 109.553 108.800 0.288 0.000 2.422 100 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.218 100 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.218 100 G C 1.459 176.415 174.900 0.095 0.000 1.140 100 G CA 0.393 45.637 45.100 0.240 0.000 0.775 100 G HN 0.359 nan 8.290 nan 0.000 0.545 101 E N 0.030 120.289 120.200 0.099 0.000 2.051 101 E HA -0.106 4.241 4.350 -0.005 0.000 0.192 101 E C 2.798 179.436 176.600 0.062 0.000 0.991 101 E CA 1.467 57.912 56.400 0.074 0.000 0.799 101 E CB -0.223 29.519 29.700 0.069 0.000 0.748 101 E HN 0.323 nan 8.360 nan 0.000 0.449 102 T N 2.037 116.636 114.554 0.076 0.000 2.607 102 T HA -0.213 4.134 4.350 -0.005 0.000 0.267 102 T C 1.846 176.576 174.700 0.050 0.000 1.049 102 T CA 1.269 63.410 62.100 0.068 0.000 1.162 102 T CB -0.433 68.487 68.868 0.087 0.000 0.863 102 T HN 0.034 nan 8.240 nan 0.000 0.424 103 L N 1.292 122.530 121.223 0.025 0.000 1.990 103 L HA -0.061 4.276 4.340 -0.005 0.000 0.213 103 L C 2.276 179.122 176.870 -0.040 0.000 1.072 103 L CA 1.620 56.407 54.840 -0.089 0.000 0.755 103 L CB -1.198 40.612 42.059 -0.414 0.000 0.889 103 L HN 0.245 nan 8.230 nan 0.000 0.432 104 L N -0.076 121.132 121.223 -0.024 0.000 2.043 104 L HA -0.109 4.228 4.340 -0.005 0.000 0.212 104 L C 2.275 179.183 176.870 0.062 0.000 1.075 104 L CA 2.253 57.108 54.840 0.026 0.000 0.752 104 L CB -1.567 40.520 42.059 0.047 0.000 0.891 104 L HN 0.344 nan 8.230 nan 0.000 0.432 105 G N -1.102 107.737 108.800 0.065 0.000 2.453 105 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.215 105 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.215 105 G C 1.618 176.605 174.900 0.145 0.000 1.201 105 G CA 1.068 46.219 45.100 0.086 0.000 0.784 105 G HN 0.683 nan 8.290 nan 0.000 0.545 106 A N -0.021 122.884 122.820 0.141 0.000 1.908 106 A HA 0.007 4.324 4.320 -0.005 0.000 0.218 106 A C 2.611 180.381 177.584 0.310 0.000 1.181 106 A CA 2.069 54.241 52.037 0.224 0.000 0.627 106 A CB -0.698 18.387 19.000 0.141 0.000 0.818 106 A HN 0.305 nan 8.150 nan 0.000 0.445 107 V N 0.700 120.758 119.914 0.240 0.000 2.427 107 V HA -0.232 3.885 4.120 -0.005 0.000 0.248 107 V C 2.346 178.607 176.094 0.277 0.000 1.051 107 V CA 2.020 64.508 62.300 0.313 0.000 1.048 107 V CB -0.952 31.009 31.823 0.230 0.000 0.666 107 V HN 0.547 nan 8.190 nan 0.000 0.456 108 N N -0.098 118.720 118.700 0.197 0.000 2.120 108 N HA -0.179 4.558 4.740 -0.005 0.000 0.188 108 N C 1.691 177.316 175.510 0.192 0.000 1.024 108 N CA 1.536 54.675 53.050 0.150 0.000 0.852 108 N CB -0.458 38.095 38.487 0.110 0.000 1.003 108 N HN 0.492 nan 8.380 nan 0.000 0.424 109 F N 0.872 120.892 119.950 0.116 0.000 2.171 109 F HA -0.130 4.393 4.527 -0.006 0.000 0.300 109 F C 2.103 177.987 175.800 0.140 0.000 1.090 109 F CA 0.791 58.856 58.000 0.108 0.000 1.293 109 F CB -0.677 38.390 39.000 0.112 0.000 1.013 109 F HN -0.027 nan 8.300 nan 0.000 0.486 110 F N 0.361 120.249 119.950 -0.103 0.000 2.031 110 F HA -0.174 4.348 4.527 -0.008 0.000 0.295 110 F C 2.255 177.918 175.800 -0.228 0.000 1.133 110 F CA 2.133 60.011 58.000 -0.203 0.000 1.188 110 F CB -1.035 37.931 39.000 -0.057 0.000 0.974 110 F HN -0.208 nan 8.300 nan 0.000 0.473 111 V N -0.045 119.835 119.914 -0.057 0.000 2.317 111 V HA -0.364 3.753 4.120 -0.005 0.000 0.251 111 V C 2.713 178.668 176.094 -0.233 0.000 1.065 111 V CA 2.179 64.369 62.300 -0.182 0.000 1.049 111 V CB -1.386 30.423 31.823 -0.023 0.000 0.651 111 V HN 0.595 nan 8.190 nan 0.000 0.450 112 S N -0.549 115.046 115.700 -0.175 0.000 2.355 112 S HA -0.186 4.281 4.470 -0.005 0.000 0.222 112 S C 2.188 176.652 174.600 -0.227 0.000 1.031 112 S CA 1.981 60.090 58.200 -0.151 0.000 0.993 112 S CB -0.303 62.865 63.200 -0.053 0.000 0.859 112 S HN 0.600 nan 8.310 nan 0.000 0.453 113 S N 1.402 116.867 115.700 -0.390 0.000 2.368 113 S HA 0.073 4.540 4.470 -0.005 0.000 0.225 113 S C 1.788 176.208 174.600 -0.300 0.000 1.030 113 S CA 1.452 59.422 58.200 -0.383 0.000 0.999 113 S CB -0.467 62.362 63.200 -0.619 0.000 0.844 113 S HN 0.551 nan 8.310 nan 0.000 0.459 114 I N 2.077 122.406 120.570 -0.403 0.000 2.394 114 I HA -0.170 3.997 4.170 -0.005 0.000 0.251 114 I C 2.445 178.447 176.117 -0.191 0.000 1.136 114 I CA 0.821 61.927 61.300 -0.323 0.000 1.425 114 I CB -0.469 37.207 38.000 -0.539 0.000 1.079 114 I HN 0.411 nan 8.210 nan 0.000 0.425 115 N N 0.524 119.106 118.700 -0.197 0.000 2.149 115 N HA -0.182 4.555 4.740 -0.005 0.000 0.188 115 N C 1.669 177.127 175.510 -0.086 0.000 1.019 115 N CA 1.834 54.811 53.050 -0.120 0.000 0.857 115 N CB 0.139 38.562 38.487 -0.108 0.000 0.997 115 N HN 0.281 nan 8.380 nan 0.000 0.426 116 T N 1.752 116.250 114.554 -0.093 0.000 2.668 116 T HA -0.125 4.222 4.350 -0.005 0.000 0.262 116 T C 1.915 176.581 174.700 -0.055 0.000 1.045 116 T CA 0.844 62.906 62.100 -0.063 0.000 1.152 116 T CB -0.465 68.368 68.868 -0.059 0.000 0.864 116 T HN 0.175 nan 8.240 nan 0.000 0.419 117 L N 1.283 122.468 121.223 -0.063 0.000 2.137 117 L HA -0.122 4.215 4.340 -0.005 0.000 0.213 117 L C 2.142 178.982 176.870 -0.050 0.000 1.085 117 L CA 1.647 56.459 54.840 -0.046 0.000 0.760 117 L CB -0.452 41.589 42.059 -0.030 0.000 0.893 117 L HN 0.118 nan 8.230 nan 0.000 0.434 118 V N -2.532 117.356 119.914 -0.043 0.000 2.795 118 V HA -0.072 4.045 4.120 -0.005 0.000 0.243 118 V C 2.261 178.331 176.094 -0.040 0.000 1.069 118 V CA 1.561 63.836 62.300 -0.041 0.000 1.089 118 V CB 0.075 31.893 31.823 -0.009 0.000 0.756 118 V HN 0.502 nan 8.190 nan 0.000 0.471 119 T N -1.207 113.324 114.554 -0.038 0.000 3.054 119 T HA 0.028 4.375 4.350 -0.005 0.000 0.259 119 T C 1.570 176.254 174.700 -0.028 0.000 1.092 119 T CA 1.269 63.350 62.100 -0.032 0.000 1.121 119 T CB 0.306 69.155 68.868 -0.033 0.000 0.912 119 T HN 0.467 nan 8.240 nan 0.000 0.489 120 K N -0.684 119.698 120.400 -0.029 0.000 2.557 120 K HA 0.142 4.459 4.320 -0.005 0.000 0.246 120 K C 2.126 178.712 176.600 -0.022 0.000 1.206 120 K CA 0.619 56.892 56.287 -0.023 0.000 0.820 120 K CB -0.323 32.165 32.500 -0.021 0.000 1.588 120 K HN -0.021 nan 8.250 nan 0.000 0.409 121 T N 2.204 116.744 114.554 -0.023 0.000 2.536 121 T HA -0.284 4.063 4.350 -0.005 0.000 0.263 121 T C 1.872 176.557 174.700 -0.026 0.000 1.115 121 T CA 2.353 64.441 62.100 -0.020 0.000 1.180 121 T CB -0.331 68.523 68.868 -0.022 0.000 0.864 121 T HN 0.279 nan 8.240 nan 0.000 0.419 122 M N 0.331 119.905 119.600 -0.044 0.000 2.108 122 M HA -0.158 4.319 4.480 -0.005 0.000 0.261 122 M C 2.388 178.662 176.300 -0.042 0.000 1.066 122 M CA 1.716 56.981 55.300 -0.058 0.000 1.107 122 M CB -0.139 32.405 32.600 -0.094 0.000 1.356 122 M HN 0.151 nan 8.290 nan 0.000 0.406 123 E N 0.612 120.791 120.200 -0.034 0.000 2.058 123 E HA -0.252 4.095 4.350 -0.005 0.000 0.194 123 E C 1.356 177.947 176.600 -0.015 0.000 0.997 123 E CA 2.157 58.544 56.400 -0.023 0.000 0.801 123 E CB -0.332 29.355 29.700 -0.020 0.000 0.746 123 E HN 0.601 nan 8.360 nan 0.000 0.450 124 D N -1.299 119.094 120.400 -0.012 0.000 2.205 124 D HA -0.229 4.408 4.640 -0.005 0.000 0.190 124 D C 1.725 178.023 176.300 -0.003 0.000 1.002 124 D CA 2.937 56.934 54.000 -0.005 0.000 0.848 124 D CB -0.428 40.371 40.800 -0.001 0.000 0.975 124 D HN 0.222 nan 8.370 nan 0.000 0.449 125 T N -0.110 114.440 114.554 -0.007 0.000 2.653 125 T HA -0.194 4.153 4.350 -0.005 0.000 0.268 125 T C 1.768 176.463 174.700 -0.008 0.000 1.035 125 T CA 1.156 63.249 62.100 -0.011 0.000 1.154 125 T CB -0.462 68.392 68.868 -0.022 0.000 0.862 125 T HN 0.077 nan 8.240 nan 0.000 0.441 126 L N 0.738 121.955 121.223 -0.010 0.000 2.261 126 L HA 0.003 4.340 4.340 -0.005 0.000 0.216 126 L C 2.275 179.153 176.870 0.012 0.000 1.114 126 L CA 1.363 56.203 54.840 -0.000 0.000 0.777 126 L CB -0.822 41.233 42.059 -0.008 0.000 0.910 126 L HN 0.367 nan 8.230 nan 0.000 0.440 127 M N -0.967 118.638 119.600 0.009 0.000 2.064 127 M HA -0.226 4.251 4.480 -0.005 0.000 0.260 127 M C 2.311 178.627 176.300 0.027 0.000 1.073 127 M CA 2.461 57.769 55.300 0.014 0.000 1.124 127 M CB -0.382 32.223 32.600 0.008 0.000 1.326 127 M HN 0.419 nan 8.290 nan 0.000 0.410 128 T N -1.486 113.082 114.554 0.024 0.000 2.929 128 T HA -0.058 4.289 4.350 -0.005 0.000 0.271 128 T C 1.549 176.296 174.700 0.079 0.000 1.085 128 T CA 1.385 63.507 62.100 0.037 0.000 1.125 128 T CB -0.958 67.916 68.868 0.011 0.000 0.874 128 T HN 0.313 nan 8.240 nan 0.000 0.494 129 V N 0.958 120.915 119.914 0.072 0.000 2.667 129 V HA -0.027 4.090 4.120 -0.005 0.000 0.252 129 V C 2.701 178.885 176.094 0.149 0.000 1.065 129 V CA 1.377 63.757 62.300 0.133 0.000 1.083 129 V CB -0.495 31.375 31.823 0.078 0.000 0.692 129 V HN 0.510 nan 8.190 nan 0.000 0.468 130 K N 0.001 120.450 120.400 0.081 0.000 1.967 130 K HA -0.173 4.144 4.320 -0.005 0.000 0.212 130 K C 2.291 178.922 176.600 0.051 0.000 1.044 130 K CA 1.625 57.943 56.287 0.052 0.000 0.942 130 K CB -0.326 32.192 32.500 0.030 0.000 0.726 130 K HN 0.465 nan 8.250 nan 0.000 0.440 131 Q N 0.026 119.861 119.800 0.057 0.000 2.082 131 Q HA -0.239 4.098 4.340 -0.005 0.000 0.211 131 Q C 0.684 176.730 176.000 0.076 0.000 1.002 131 Q CA 1.542 57.378 55.803 0.055 0.000 0.868 131 Q CB -0.572 28.199 28.738 0.055 0.000 0.931 131 Q HN 0.352 nan 8.270 nan 0.000 0.414 132 Y N 1.118 121.435 120.300 0.028 0.000 2.587 132 Y HA 0.006 4.554 4.550 -0.003 0.000 0.344 132 Y C 0.410 176.353 175.900 0.071 0.000 1.061 132 Y CA 0.797 58.931 58.100 0.057 0.000 1.370 132 Y CB 0.028 38.502 38.460 0.023 0.000 1.163 132 Y HN 0.243 nan 8.280 nan 0.000 0.527 133 E N 2.252 122.168 120.200 -0.472 0.000 3.414 133 E HA -0.147 4.200 4.350 -0.005 0.000 0.224 133 E C 1.020 177.522 176.600 -0.163 0.000 0.543 133 E CA 0.615 56.804 56.400 -0.350 0.000 2.566 133 E CB -1.338 28.271 29.700 -0.153 0.000 1.716 133 E HN 0.616 nan 8.360 nan 0.000 0.715 134 A N 1.280 124.046 122.820 -0.090 0.000 1.862 134 A HA 0.415 4.732 4.320 -0.005 0.000 0.211 134 A C 2.249 179.824 177.584 -0.016 0.000 1.220 134 A CA 1.633 53.650 52.037 -0.034 0.000 0.616 134 A CB -0.541 18.455 19.000 -0.006 0.000 0.878 134 A HN 0.288 nan 8.150 nan 0.000 0.453 135 A N -0.218 122.604 122.820 0.003 0.000 1.877 135 A HA -0.188 4.129 4.320 -0.005 0.000 0.216 135 A C 2.264 179.889 177.584 0.067 0.000 1.186 135 A CA 1.727 53.802 52.037 0.063 0.000 0.620 135 A CB -0.567 18.496 19.000 0.105 0.000 0.822 135 A HN 0.425 nan 8.150 nan 0.000 0.443 136 R N -0.792 119.691 120.500 -0.028 0.000 2.241 136 R HA -0.086 4.251 4.340 -0.005 0.000 0.224 136 R C 1.702 177.906 176.300 -0.159 0.000 1.101 136 R CA 1.411 57.413 56.100 -0.163 0.000 0.995 136 R CB -0.348 29.759 30.300 -0.323 0.000 0.870 136 R HN 0.483 nan 8.270 nan 0.000 0.463 137 L N 0.614 121.782 121.223 -0.091 0.000 2.221 137 L HA 0.072 4.409 4.340 -0.005 0.000 0.202 137 L C 1.680 178.534 176.870 -0.026 0.000 1.074 137 L CA 1.356 56.151 54.840 -0.074 0.000 0.795 137 L CB 0.027 42.049 42.059 -0.061 0.000 0.960 137 L HN 0.054 nan 8.230 nan 0.000 0.458 138 E N -1.445 118.780 120.200 0.043 0.000 2.268 138 E HA -0.242 4.105 4.350 -0.005 0.000 0.195 138 E C 1.672 178.323 176.600 0.085 0.000 0.995 138 E CA 1.027 57.488 56.400 0.102 0.000 0.836 138 E CB -0.216 29.607 29.700 0.205 0.000 0.763 138 E HN 0.514 nan 8.360 nan 0.000 0.491 139 Y N 2.445 122.703 120.300 -0.070 0.000 2.114 139 Y HA -0.163 4.384 4.550 -0.005 0.000 0.284 139 Y C 1.774 177.572 175.900 -0.169 0.000 1.119 139 Y CA 1.361 59.360 58.100 -0.169 0.000 1.108 139 Y CB -0.431 37.894 38.460 -0.225 0.000 0.995 139 Y HN -0.116 nan 8.280 nan 0.000 0.491 140 D N 0.549 120.733 120.400 -0.360 0.000 2.190 140 D HA -0.209 4.428 4.640 -0.005 0.000 0.200 140 D C 2.160 178.336 176.300 -0.207 0.000 0.992 140 D CA 1.377 55.145 54.000 -0.388 0.000 0.854 140 D CB -0.367 40.264 40.800 -0.281 0.000 0.936 140 D HN 0.487 nan 8.370 nan 0.000 0.462 141 A N 0.762 123.510 122.820 -0.121 0.000 1.829 141 A HA -0.254 4.063 4.320 -0.005 0.000 0.216 141 A C 2.194 179.749 177.584 -0.049 0.000 1.207 141 A CA 1.573 53.572 52.037 -0.064 0.000 0.622 141 A CB -1.449 17.541 19.000 -0.018 0.000 0.846 141 A HN 0.275 nan 8.150 nan 0.000 0.447 142 Y N 0.564 120.746 120.300 -0.197 0.000 2.062 142 Y HA -0.338 4.208 4.550 -0.005 0.000 0.276 142 Y C 2.594 178.455 175.900 -0.066 0.000 1.189 142 Y CA 2.647 60.637 58.100 -0.183 0.000 1.130 142 Y CB -0.498 37.694 38.460 -0.446 0.000 0.959 142 Y HN 0.364 nan 8.280 nan 0.000 0.499 143 R N -0.791 119.720 120.500 0.018 0.000 2.113 143 R HA -0.211 4.126 4.340 -0.005 0.000 0.244 143 R C 2.115 178.355 176.300 -0.101 0.000 1.142 143 R CA 2.497 58.617 56.100 0.033 0.000 0.953 143 R CB -0.637 29.633 30.300 -0.050 0.000 0.860 143 R HN 0.383 nan 8.270 nan 0.000 0.438 144 T N 0.736 115.218 114.554 -0.120 0.000 2.788 144 T HA -0.114 4.233 4.350 -0.005 0.000 0.268 144 T C 1.070 175.692 174.700 -0.129 0.000 1.044 144 T CA 1.445 63.477 62.100 -0.113 0.000 1.139 144 T CB -0.285 68.525 68.868 -0.097 0.000 0.867 144 T HN 0.330 nan 8.240 nan 0.000 0.454 145 D N 1.344 121.642 120.400 -0.170 0.000 2.084 145 D HA -0.021 4.616 4.640 -0.005 0.000 0.194 145 D C 2.225 178.401 176.300 -0.205 0.000 0.990 145 D CA 0.807 54.699 54.000 -0.182 0.000 0.826 145 D CB -0.476 40.190 40.800 -0.223 0.000 0.971 145 D HN 0.317 nan 8.370 nan 0.000 0.453 146 L N 0.942 121.989 121.223 -0.294 0.000 2.013 146 L HA -0.212 4.125 4.340 -0.005 0.000 0.212 146 L C 2.401 179.178 176.870 -0.156 0.000 1.073 146 L CA 1.361 56.053 54.840 -0.246 0.000 0.753 146 L CB -0.578 41.318 42.059 -0.273 0.000 0.890 146 L HN 0.062 nan 8.230 nan 0.000 0.432 147 E N 0.269 120.388 120.200 -0.136 0.000 2.031 147 E HA -0.235 4.112 4.350 -0.005 0.000 0.193 147 E C 2.100 178.649 176.600 -0.085 0.000 0.994 147 E CA 1.510 57.850 56.400 -0.100 0.000 0.800 147 E CB -0.114 29.534 29.700 -0.087 0.000 0.752 147 E HN 0.555 nan 8.360 nan 0.000 0.447 148 E N 0.593 120.742 120.200 -0.084 0.000 2.265 148 E HA -0.150 4.197 4.350 -0.005 0.000 0.196 148 E C 2.149 178.710 176.600 -0.065 0.000 0.996 148 E CA 0.391 56.750 56.400 -0.068 0.000 0.832 148 E CB 0.037 29.699 29.700 -0.064 0.000 0.756 148 E HN 0.247 nan 8.360 nan 0.000 0.491 149 L N 0.550 121.725 121.223 -0.079 0.000 2.071 149 L HA -0.011 4.326 4.340 -0.005 0.000 0.201 149 L C 1.642 178.475 176.870 -0.062 0.000 1.076 149 L CA 0.221 55.019 54.840 -0.070 0.000 0.755 149 L CB -0.012 41.996 42.059 -0.085 0.000 0.915 149 L HN 0.028 nan 8.230 nan 0.000 0.445 164 S N 1.268 117.011 115.700 0.072 0.000 2.470 164 S HA 0.280 4.747 4.470 -0.005 0.000 0.225 164 S C 1.888 176.570 174.600 0.136 0.000 1.006 164 S CA 0.895 59.146 58.200 0.085 0.000 0.934 164 S CB -0.005 63.237 63.200 0.070 0.000 0.778 164 S HN 0.507 nan 8.310 nan 0.000 0.517 165 A N 1.537 124.454 122.820 0.162 0.000 1.940 165 A HA -0.289 4.028 4.320 -0.005 0.000 0.221 165 A C 2.046 179.817 177.584 0.311 0.000 1.190 165 A CA 2.006 54.203 52.037 0.267 0.000 0.647 165 A CB -0.663 18.440 19.000 0.173 0.000 0.821 165 A HN 0.568 nan 8.150 nan 0.000 0.457 166 Q N -1.045 118.869 119.800 0.190 0.000 2.083 166 Q HA -0.037 4.300 4.340 -0.005 0.000 0.198 166 Q C 2.327 178.487 176.000 0.266 0.000 0.969 166 Q CA 1.215 57.134 55.803 0.193 0.000 0.838 166 Q CB -0.310 28.483 28.738 0.092 0.000 0.900 166 Q HN 0.628 nan 8.270 nan 0.000 0.436 167 A N 0.620 123.544 122.820 0.172 0.000 1.859 167 A HA -0.257 4.060 4.320 -0.005 0.000 0.217 167 A C 2.309 179.963 177.584 0.117 0.000 1.198 167 A CA 2.592 54.704 52.037 0.125 0.000 0.629 167 A CB -1.615 17.430 19.000 0.075 0.000 0.830 167 A HN 0.643 nan 8.150 nan 0.000 0.446 168 T N -2.818 111.794 114.554 0.096 0.000 2.849 168 T HA -0.194 4.153 4.350 -0.005 0.000 0.270 168 T C 1.641 176.373 174.700 0.053 0.000 1.066 168 T CA 1.760 63.853 62.100 -0.011 0.000 1.130 168 T CB -0.511 68.284 68.868 -0.121 0.000 0.864 168 T HN 0.439 nan 8.240 nan 0.000 0.481 169 F N 1.274 121.268 119.950 0.073 0.000 2.293 169 F HA 0.120 4.644 4.527 -0.005 0.000 0.300 169 F C 2.402 178.303 175.800 0.167 0.000 1.086 169 F CA 1.167 59.303 58.000 0.227 0.000 1.375 169 F CB -0.265 38.952 39.000 0.363 0.000 1.045 169 F HN 0.197 nan 8.300 nan 0.000 0.516 170 Q N 0.688 120.608 119.800 0.200 0.000 2.096 170 Q HA 0.051 4.388 4.340 -0.005 0.000 0.197 170 Q C 2.304 178.258 176.000 -0.077 0.000 0.964 170 Q CA 1.634 57.477 55.803 0.067 0.000 0.838 170 Q CB -0.558 28.248 28.738 0.114 0.000 0.906 170 Q HN 0.404 nan 8.270 nan 0.000 0.444 171 A N -0.017 122.760 122.820 -0.072 0.000 1.849 171 A HA -0.300 4.017 4.320 -0.005 0.000 0.217 171 A C 1.840 179.293 177.584 -0.218 0.000 1.202 171 A CA 2.148 54.092 52.037 -0.155 0.000 0.629 171 A CB -1.364 17.509 19.000 -0.212 0.000 0.834 171 A HN 0.634 nan 8.150 nan 0.000 0.447 172 H N -1.078 117.847 119.070 -0.242 0.000 2.321 172 H HA -0.200 4.353 4.556 -0.005 0.000 0.295 172 H C 2.271 177.347 175.328 -0.420 0.000 1.102 172 H CA 2.301 58.196 56.048 -0.255 0.000 1.266 172 H CB -0.135 29.511 29.762 -0.194 0.000 1.363 172 H HN 0.532 nan 8.280 nan 0.000 0.492 173 R N 0.608 120.773 120.500 -0.560 0.000 2.081 173 R HA -0.144 4.192 4.340 -0.005 0.000 0.235 173 R C 1.235 177.352 176.300 -0.304 0.000 1.131 173 R CA 1.884 57.506 56.100 -0.797 0.000 0.960 173 R CB 0.041 29.896 30.300 -0.742 0.000 0.856 173 R HN 0.394 nan 8.270 nan 0.000 0.436 174 D N 0.245 120.522 120.400 -0.205 0.000 2.178 174 D HA -0.160 4.477 4.640 -0.005 0.000 0.202 174 D C 1.636 177.873 176.300 -0.106 0.000 0.974 174 D CA 1.040 54.964 54.000 -0.127 0.000 0.841 174 D CB -0.044 40.697 40.800 -0.098 0.000 0.953 174 D HN 0.295 nan 8.370 nan 0.000 0.478 175 K N -0.133 120.207 120.400 -0.100 0.000 2.057 175 K HA -0.179 4.138 4.320 -0.005 0.000 0.206 175 K C 2.273 178.876 176.600 0.006 0.000 1.050 175 K CA 0.647 56.900 56.287 -0.057 0.000 0.935 175 K CB -0.125 32.332 32.500 -0.072 0.000 0.715 175 K HN 0.071 nan 8.250 nan 0.000 0.439 176 Y N 1.997 122.235 120.300 -0.104 0.000 2.089 176 Y HA -0.176 4.371 4.550 -0.005 0.000 0.282 176 Y C 1.590 177.514 175.900 0.041 0.000 1.139 176 Y CA 1.956 60.044 58.100 -0.020 0.000 1.123 176 Y CB -0.364 38.040 38.460 -0.094 0.000 0.980 176 Y HN 0.134 nan 8.280 nan 0.000 0.493 177 E N 0.228 120.177 120.200 -0.417 0.000 2.209 177 E HA -0.212 4.135 4.350 -0.005 0.000 0.196 177 E C 2.132 178.568 176.600 -0.273 0.000 0.993 177 E CA 1.020 57.142 56.400 -0.464 0.000 0.819 177 E CB -0.134 29.423 29.700 -0.238 0.000 0.745 177 E HN 0.375 nan 8.360 nan 0.000 0.477 178 K N 1.355 121.654 120.400 -0.169 0.000 1.991 178 K HA -0.088 4.229 4.320 -0.005 0.000 0.207 178 K C 2.177 178.711 176.600 -0.110 0.000 1.045 178 K CA 0.843 57.060 56.287 -0.116 0.000 0.937 178 K CB -0.267 32.187 32.500 -0.076 0.000 0.720 178 K HN 0.149 nan 8.250 nan 0.000 0.438 179 L N 0.671 121.861 121.223 -0.055 0.000 2.131 179 L HA -0.146 4.191 4.340 -0.005 0.000 0.210 179 L C 2.843 179.636 176.870 -0.128 0.000 1.092 179 L CA 1.056 55.892 54.840 -0.008 0.000 0.759 179 L CB -0.393 41.751 42.059 0.141 0.000 0.903 179 L HN 0.260 nan 8.230 nan 0.000 0.435 180 R N 0.299 120.676 120.500 -0.205 0.000 2.096 180 R HA -0.177 4.160 4.340 -0.005 0.000 0.240 180 R C 2.256 178.308 176.300 -0.413 0.000 1.139 180 R CA 1.782 57.569 56.100 -0.521 0.000 0.952 180 R CB -0.561 29.423 30.300 -0.527 0.000 0.854 180 R HN 0.375 nan 8.270 nan 0.000 0.436 181 G N 0.285 108.918 108.800 -0.278 0.000 2.433 181 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.216 181 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.216 181 G C 0.796 175.570 174.900 -0.209 0.000 1.186 181 G CA 1.142 46.111 45.100 -0.218 0.000 0.779 181 G HN 0.363 nan 8.290 nan 0.000 0.543 182 D N 0.169 120.467 120.400 -0.171 0.000 2.126 182 D HA -0.140 4.497 4.640 -0.005 0.000 0.190 182 D C 2.695 178.888 176.300 -0.178 0.000 1.001 182 D CA 1.097 55.013 54.000 -0.140 0.000 0.841 182 D CB -0.677 40.072 40.800 -0.085 0.000 0.949 182 D HN 0.175 nan 8.370 nan 0.000 0.446 183 V N 1.032 120.811 119.914 -0.226 0.000 2.252 183 V HA -0.306 3.811 4.120 -0.005 0.000 0.249 183 V C 2.458 178.401 176.094 -0.252 0.000 1.056 183 V CA 2.087 64.239 62.300 -0.247 0.000 1.022 183 V CB -0.939 30.639 31.823 -0.409 0.000 0.641 183 V HN 0.281 nan 8.190 nan 0.000 0.445 184 A N -0.340 122.310 122.820 -0.284 0.000 1.978 184 A HA -0.182 4.135 4.320 -0.005 0.000 0.220 184 A C 2.114 179.522 177.584 -0.293 0.000 1.170 184 A CA 1.878 53.763 52.037 -0.253 0.000 0.636 184 A CB -0.456 18.405 19.000 -0.232 0.000 0.810 184 A HN 0.456 nan 8.150 nan 0.000 0.448 185 I N -0.351 120.022 120.570 -0.328 0.000 2.235 185 I HA -0.144 4.023 4.170 -0.005 0.000 0.241 185 I C 2.231 177.961 176.117 -0.646 0.000 1.085 185 I CA 1.424 62.408 61.300 -0.525 0.000 1.378 185 I CB -1.309 36.451 38.000 -0.400 0.000 1.076 185 I HN 0.338 nan 8.210 nan 0.000 0.415 186 K N 0.686 120.890 120.400 -0.326 0.000 2.097 186 K HA -0.108 4.209 4.320 -0.005 0.000 0.206 186 K C 2.167 178.684 176.600 -0.138 0.000 1.049 186 K CA 1.060 57.251 56.287 -0.159 0.000 0.933 186 K CB -0.197 32.264 32.500 -0.065 0.000 0.717 186 K HN 0.273 nan 8.250 nan 0.000 0.442 187 L N 0.785 121.906 121.223 -0.170 0.000 2.131 187 L HA -0.198 4.139 4.340 -0.005 0.000 0.210 187 L C 2.398 179.197 176.870 -0.118 0.000 1.092 187 L CA 1.051 55.815 54.840 -0.126 0.000 0.759 187 L CB -0.253 41.726 42.059 -0.133 0.000 0.903 187 L HN 0.067 nan 8.230 nan 0.000 0.435 188 K N -0.265 120.014 120.400 -0.201 0.000 2.243 188 K HA -0.044 4.273 4.320 -0.005 0.000 0.201 188 K C 1.635 178.245 176.600 0.018 0.000 1.051 188 K CA 1.031 57.233 56.287 -0.142 0.000 0.970 188 K CB -0.058 32.309 32.500 -0.222 0.000 0.755 188 K HN 0.014 nan 8.250 nan 0.000 0.465 189 F N 0.043 119.969 119.950 -0.040 0.000 2.661 189 F HA 0.079 4.600 4.527 -0.010 0.000 0.298 189 F C 1.644 177.423 175.800 -0.035 0.000 1.137 189 F CA 0.099 58.079 58.000 -0.034 0.000 1.454 189 F CB -0.521 38.459 39.000 -0.033 0.000 1.103 189 F HN 0.014 nan 8.300 nan 0.000 0.577 190 L N 0.300 121.596 121.223 0.123 0.000 2.121 190 L HA 0.001 4.338 4.340 -0.005 0.000 0.200 190 L C 2.288 179.169 176.870 0.019 0.000 1.077 190 L CA 1.614 56.480 54.840 0.044 0.000 0.766 190 L CB -0.991 41.065 42.059 -0.006 0.000 0.931 190 L HN -0.021 nan 8.230 nan 0.000 0.452 191 E N -0.132 120.070 120.200 0.004 0.000 2.333 191 E HA -0.285 4.062 4.350 -0.005 0.000 0.200 191 E C 1.996 178.611 176.600 0.025 0.000 1.010 191 E CA 1.459 57.858 56.400 -0.002 0.000 0.841 191 E CB -0.091 29.603 29.700 -0.009 0.000 0.757 191 E HN 0.646 nan 8.360 nan 0.000 0.508 192 E N -0.413 119.819 120.200 0.053 0.000 2.016 192 E HA -0.143 4.204 4.350 -0.005 0.000 0.190 192 E C 1.691 178.316 176.600 0.042 0.000 0.985 192 E CA 1.044 57.482 56.400 0.063 0.000 0.802 192 E CB -0.099 29.674 29.700 0.123 0.000 0.762 192 E HN 0.246 nan 8.360 nan 0.000 0.448 193 N N 0.746 119.470 118.700 0.040 0.000 2.331 193 N HA -0.125 4.612 4.740 -0.005 0.000 0.180 193 N C 1.693 177.221 175.510 0.030 0.000 1.019 193 N CA 0.552 53.618 53.050 0.026 0.000 0.881 193 N CB -0.070 38.427 38.487 0.017 0.000 0.972 193 N HN 0.163 nan 8.380 nan 0.000 0.435 194 K N 1.339 121.751 120.400 0.021 0.000 2.044 194 K HA -0.124 4.193 4.320 -0.005 0.000 0.210 194 K C 2.004 178.650 176.600 0.077 0.000 1.049 194 K CA 1.144 57.446 56.287 0.025 0.000 0.927 194 K CB -0.068 32.420 32.500 -0.020 0.000 0.713 194 K HN 0.075 nan 8.250 nan 0.000 0.443 195 I N 0.893 121.505 120.570 0.070 0.000 2.142 195 I HA -0.284 3.883 4.170 -0.005 0.000 0.240 195 I C 2.605 178.790 176.117 0.114 0.000 1.078 195 I CA 1.352 62.707 61.300 0.093 0.000 1.343 195 I CB -0.353 37.681 38.000 0.056 0.000 1.046 195 I HN 0.212 nan 8.210 nan 0.000 0.405 196 K N 0.902 121.347 120.400 0.075 0.000 2.152 196 K HA -0.168 4.149 4.320 -0.005 0.000 0.206 196 K C 1.980 178.649 176.600 0.115 0.000 1.048 196 K CA 1.353 57.690 56.287 0.083 0.000 0.933 196 K CB 0.095 32.623 32.500 0.046 0.000 0.721 196 K HN 0.142 nan 8.250 nan 0.000 0.447 197 V N 0.959 120.927 119.914 0.091 0.000 2.283 197 V HA -0.224 3.893 4.120 -0.005 0.000 0.239 197 V C 2.413 178.560 176.094 0.088 0.000 1.035 197 V CA 1.309 63.652 62.300 0.071 0.000 1.018 197 V CB -0.311 31.531 31.823 0.032 0.000 0.658 197 V HN 0.324 nan 8.190 nan 0.000 0.459 198 M N -0.078 119.587 119.600 0.108 0.000 2.082 198 M HA -0.228 4.249 4.480 -0.005 0.000 0.258 198 M C 2.233 178.607 176.300 0.122 0.000 1.069 198 M CA 1.945 57.312 55.300 0.111 0.000 1.102 198 M CB -1.902 30.791 32.600 0.154 0.000 1.336 198 M HN 0.530 nan 8.290 nan 0.000 0.404 199 H N 0.500 119.617 119.070 0.078 0.000 2.353 199 H HA -0.183 4.379 4.556 0.010 0.000 0.298 199 H C 2.188 177.571 175.328 0.092 0.000 1.103 199 H CA 2.296 58.389 56.048 0.075 0.000 1.293 199 H CB -0.018 29.780 29.762 0.059 0.000 1.372 199 H HN 0.398 nan 8.280 nan 0.000 0.501 200 K N -0.147 120.331 120.400 0.131 0.000 2.031 200 K HA -0.122 4.195 4.320 -0.005 0.000 0.205 200 K C 2.347 179.012 176.600 0.110 0.000 1.049 200 K CA 1.039 57.394 56.287 0.114 0.000 0.939 200 K CB 0.180 32.782 32.500 0.170 0.000 0.717 200 K HN 0.213 nan 8.250 nan 0.000 0.438 201 Q N 0.866 120.740 119.800 0.124 0.000 2.084 201 Q HA -0.132 4.205 4.340 -0.005 0.000 0.202 201 Q C 2.246 178.427 176.000 0.301 0.000 0.978 201 Q CA 1.343 57.266 55.803 0.201 0.000 0.844 201 Q CB -0.286 28.505 28.738 0.089 0.000 0.898 201 Q HN 0.376 nan 8.270 nan 0.000 0.426 202 L N -0.110 121.231 121.223 0.197 0.000 2.093 202 L HA -0.172 4.165 4.340 -0.005 0.000 0.208 202 L C 2.337 179.280 176.870 0.123 0.000 1.085 202 L CA 0.415 55.353 54.840 0.163 0.000 0.755 202 L CB -0.480 41.623 42.059 0.072 0.000 0.904 202 L HN 0.176 nan 8.230 nan 0.000 0.435 203 L N -0.148 121.084 121.223 0.015 0.000 1.976 203 L HA -0.215 4.122 4.340 -0.005 0.000 0.209 203 L C 2.370 179.305 176.870 0.108 0.000 1.071 203 L CA 1.766 56.606 54.840 -0.000 0.000 0.746 203 L CB -0.397 41.602 42.059 -0.100 0.000 0.890 203 L HN 0.068 nan 8.230 nan 0.000 0.432 204 L N -1.593 119.719 121.223 0.148 0.000 1.989 204 L HA -0.275 4.062 4.340 -0.005 0.000 0.211 204 L C 2.502 179.477 176.870 0.174 0.000 1.071 204 L CA 1.821 56.771 54.840 0.184 0.000 0.749 204 L CB -0.892 41.332 42.059 0.275 0.000 0.890 204 L HN 0.309 nan 8.230 nan 0.000 0.431 205 F N 0.539 120.501 119.950 0.021 0.000 2.063 205 F HA -0.346 4.177 4.527 -0.007 0.000 0.298 205 F C 2.687 178.430 175.800 -0.095 0.000 1.109 205 F CA 2.321 60.235 58.000 -0.142 0.000 1.212 205 F CB -0.514 38.185 39.000 -0.502 0.000 0.973 205 F HN 0.128 nan 8.300 nan 0.000 0.480 206 H N -0.034 118.985 119.070 -0.085 0.000 2.353 206 H HA -0.153 4.403 4.556 -0.001 0.000 0.300 206 H C 2.238 177.473 175.328 -0.155 0.000 1.090 206 H CA 2.186 58.135 56.048 -0.165 0.000 1.327 206 H CB -0.440 29.292 29.762 -0.050 0.000 1.383 206 H HN 0.189 nan 8.280 nan 0.000 0.508 207 N N 0.114 118.820 118.700 0.011 0.000 2.104 207 N HA -0.150 4.587 4.740 -0.005 0.000 0.190 207 N C 1.968 177.435 175.510 -0.071 0.000 1.024 207 N CA 1.319 54.367 53.050 -0.003 0.000 0.853 207 N CB -0.524 37.996 38.487 0.056 0.000 1.008 207 N HN 0.540 nan 8.380 nan 0.000 0.424 208 A N 0.750 123.510 122.820 -0.101 0.000 1.873 208 A HA -0.098 4.219 4.320 -0.005 0.000 0.215 208 A C 2.454 179.961 177.584 -0.130 0.000 1.186 208 A CA 1.971 53.952 52.037 -0.094 0.000 0.616 208 A CB -0.927 18.022 19.000 -0.085 0.000 0.823 208 A HN 0.216 nan 8.150 nan 0.000 0.442 209 V N -2.566 117.137 119.914 -0.351 0.000 2.515 209 V HA -0.141 3.976 4.120 -0.005 0.000 0.250 209 V C 2.154 178.250 176.094 0.003 0.000 1.058 209 V CA 2.458 64.623 62.300 -0.224 0.000 1.064 209 V CB -1.084 30.437 31.823 -0.503 0.000 0.675 209 V HN 0.345 nan 8.190 nan 0.000 0.461 210 S N 1.378 116.937 115.700 -0.234 0.000 2.349 210 S HA -0.035 4.432 4.470 -0.005 0.000 0.216 210 S C 2.296 176.955 174.600 0.098 0.000 1.033 210 S CA 1.783 59.870 58.200 -0.188 0.000 1.021 210 S CB -0.929 62.111 63.200 -0.267 0.000 0.968 210 S HN 0.955 nan 8.310 nan 0.000 0.426 211 A N 0.179 123.035 122.820 0.059 0.000 2.093 211 A HA -0.188 4.129 4.320 -0.005 0.000 0.222 211 A C 1.718 179.388 177.584 0.144 0.000 1.162 211 A CA 1.535 53.624 52.037 0.087 0.000 0.655 211 A CB -0.916 18.117 19.000 0.055 0.000 0.805 211 A HN 0.650 nan 8.150 nan 0.000 0.461 212 Y N -1.383 118.990 120.300 0.123 0.000 2.488 212 Y HA 0.193 4.740 4.550 -0.006 0.000 0.319 212 Y C 0.564 176.394 175.900 -0.118 0.000 1.212 212 Y CA 0.100 58.217 58.100 0.028 0.000 1.273 212 Y CB -0.218 38.252 38.460 0.017 0.000 1.074 212 Y HN 0.272 nan 8.280 nan 0.000 0.503 213 F N -2.809 117.041 119.950 -0.167 0.000 2.767 213 F HA 0.313 4.838 4.527 -0.003 0.000 0.329 213 F C 2.126 177.849 175.800 -0.128 0.000 0.912 213 F CA 0.313 58.205 58.000 -0.181 0.000 1.115 213 F CB -0.896 38.043 39.000 -0.103 0.000 0.936 213 F HN -0.028 nan 8.300 nan 0.000 0.624 214 A N 0.525 123.404 122.820 0.098 0.000 1.858 214 A HA 0.006 4.323 4.320 -0.005 0.000 0.216 214 A C 2.401 179.979 177.584 -0.011 0.000 1.190 214 A CA 2.092 54.151 52.037 0.038 0.000 0.617 214 A CB -1.463 17.558 19.000 0.035 0.000 0.827 214 A HN 0.352 nan 8.150 nan 0.000 0.443 215 G N -1.245 107.532 108.800 -0.037 0.000 2.650 215 G HA2 -0.089 3.868 3.960 -0.005 0.000 0.214 215 G HA3 -0.089 3.868 3.960 -0.005 0.000 0.214 215 G C 1.225 176.061 174.900 -0.107 0.000 1.136 215 G CA 0.688 45.754 45.100 -0.058 0.000 0.789 215 G HN 0.487 nan 8.290 nan 0.000 0.536 216 N N -0.280 118.312 118.700 -0.181 0.000 2.409 216 N HA 0.007 4.744 4.740 -0.005 0.000 0.174 216 N C 2.082 177.503 175.510 -0.149 0.000 1.037 216 N CA 0.550 53.457 53.050 -0.237 0.000 0.898 216 N CB 0.221 38.423 38.487 -0.474 0.000 1.010 216 N HN 0.281 nan 8.380 nan 0.000 0.445 217 Q N 1.472 121.214 119.800 -0.097 0.000 2.089 217 Q HA 0.097 4.434 4.340 -0.005 0.000 0.195 217 Q C 1.670 177.652 176.000 -0.030 0.000 0.963 217 Q CA 1.236 57.011 55.803 -0.047 0.000 0.834 217 Q CB -0.017 28.716 28.738 -0.008 0.000 0.906 217 Q HN 0.065 nan 8.270 nan 0.000 0.452 218 K N -0.709 119.675 120.400 -0.026 0.000 2.519 218 K HA -0.193 4.124 4.320 -0.005 0.000 0.196 218 K C 1.363 177.952 176.600 -0.017 0.000 1.041 218 K CA 1.187 57.465 56.287 -0.015 0.000 0.954 218 K CB 0.228 32.721 32.500 -0.012 0.000 0.774 218 K HN 0.094 nan 8.250 nan 0.000 0.480 219 Q N -1.235 118.548 119.800 -0.028 0.000 2.471 219 Q HA 0.154 4.491 4.340 -0.005 0.000 0.259 219 Q C 1.771 177.762 176.000 -0.015 0.000 0.850 219 Q CA 0.752 56.542 55.803 -0.022 0.000 0.981 219 Q CB 0.103 28.822 28.738 -0.031 0.000 1.180 219 Q HN 0.169 nan 8.270 nan 0.000 0.571 220 L N 0.026 121.230 121.223 -0.032 0.000 2.478 220 L HA 0.412 4.749 4.340 -0.005 0.000 0.223 220 L C 1.740 178.613 176.870 0.004 0.000 1.140 220 L CA 2.256 57.083 54.840 -0.022 0.000 0.842 220 L CB -1.628 40.395 42.059 -0.060 0.000 0.953 220 L HN 0.494 nan 8.230 nan 0.000 0.452 221 E N -1.241 118.961 120.200 0.003 0.000 2.601 221 E HA 0.209 4.556 4.350 -0.005 0.000 0.219 221 E C 1.262 177.873 176.600 0.019 0.000 0.964 221 E CA 0.222 56.632 56.400 0.017 0.000 1.050 221 E CB -0.119 29.585 29.700 0.006 0.000 1.068 221 E HN 0.855 nan 8.360 nan 0.000 0.496 222 Q N 0.000 119.807 119.800 0.012 0.000 2.315 222 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 222 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 222 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 222 Q HN 0.000 nan 8.270 nan 0.000 0.481