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 1sgc_1_A DATA FIRST_RESID 16 DATA SEQUENCE IAGGXXXXXX XXXEAITTGX XXXGSRcSLG FNGVAHALTA GHcTXXNISS DATA SEQUENCE WXXXXXXXXX XXXXXXXXSI GTRTGTXSFX XXXPNNDYGI IRHSNPAAAD DATA SEQUENCE GRVYSYQDIT TAGNAFVGQA VQRSGSTTXX XXXXXXXXXX GLRSGSVTGL DATA SEQUENCE NATVNYGSSG IVYGMIQTNX XXXXVcPGDS GGSLFAGXXX XSTALGLTSG DATA SEQUENCE GSGNcRTGGT TFYQPVTEAS AYGATVL 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.158 176.117 0.068 0.000 1.063 16 I CA 0.000 61.328 61.300 0.047 0.000 1.566 16 I CB 0.000 38.046 38.000 0.077 0.000 1.214 17 A N 4.568 127.451 122.820 0.106 0.000 2.312 17 A HA 0.894 5.213 4.320 -0.000 0.000 0.310 17 A C 0.206 177.834 177.584 0.072 0.000 1.139 17 A CA -0.139 51.980 52.037 0.136 0.000 0.886 17 A CB 0.864 20.067 19.000 0.339 0.000 1.350 17 A HN 0.937 nan 8.150 nan 0.000 0.479 18 G N -0.862 107.947 108.800 0.015 0.000 2.353 18 G HA2 0.545 4.504 3.960 -0.000 0.000 0.239 18 G HA3 0.545 4.504 3.960 -0.000 0.000 0.239 18 G C 0.788 175.643 174.900 -0.075 0.000 1.295 18 G CA 1.000 46.013 45.100 -0.145 0.000 0.884 18 G HN 2.283 nan 8.290 nan 0.000 0.537 30 A N 1.517 124.360 122.820 0.039 0.000 2.462 30 A HA 0.555 4.875 4.320 -0.000 0.000 0.243 30 A C 0.039 177.660 177.584 0.062 0.000 1.076 30 A CA 0.110 52.175 52.037 0.047 0.000 0.773 30 A CB -0.463 18.564 19.000 0.045 0.000 1.010 30 A HN 0.455 nan 8.150 nan 0.000 0.493 31 I N 0.029 120.659 120.570 0.099 0.000 2.582 31 I HA 0.801 4.971 4.170 -0.000 0.000 0.292 31 I C -0.095 176.207 176.117 0.308 0.000 1.066 31 I CA -0.549 60.858 61.300 0.179 0.000 1.053 31 I CB 2.448 40.517 38.000 0.115 0.000 1.241 31 I HN 0.620 nan 8.210 nan 0.000 0.421 32 T N 0.392 115.110 114.554 0.273 0.000 2.887 32 T HA 0.716 5.066 4.350 -0.000 0.000 0.292 32 T C -0.513 174.074 174.700 -0.188 0.000 1.087 32 T CA -0.849 61.309 62.100 0.096 0.000 1.009 32 T CB 2.018 70.895 68.868 0.016 0.000 1.203 32 T HN 0.783 nan 8.240 nan 0.000 0.518 33 T N 0.180 114.460 114.554 -0.457 0.000 3.143 33 T HA 0.596 4.946 4.350 -0.000 0.000 0.312 33 T C 0.428 174.902 174.700 -0.376 0.000 0.986 33 T CA 0.892 62.583 62.100 -0.682 0.000 1.024 33 T CB -0.067 67.936 68.868 -1.442 0.000 1.030 33 T HN 1.974 nan 8.240 nan 0.000 0.448 40 S N 0.468 116.109 115.700 -0.098 0.000 2.554 40 S HA 0.726 5.195 4.470 -0.000 0.000 0.278 40 S C -0.041 174.552 174.600 -0.010 0.000 1.242 40 S CA -0.462 57.703 58.200 -0.058 0.000 1.051 40 S CB 2.062 65.219 63.200 -0.071 0.000 0.986 40 S HN 0.464 nan 8.310 nan 0.000 0.502 41 R N 1.177 121.703 120.500 0.042 0.000 2.628 41 R HA 0.690 5.029 4.340 -0.000 0.000 0.288 41 R C -1.518 174.845 176.300 0.105 0.000 0.980 41 R CA -0.377 55.775 56.100 0.086 0.000 0.891 41 R CB 0.889 31.219 30.300 0.050 0.000 1.188 41 R HN 0.739 nan 8.270 nan 0.000 0.450 42 c N 0.676 119.359 118.600 0.138 0.000 3.235 42 c HA 0.696 5.266 4.570 -0.000 0.000 0.351 42 c C -0.585 173.521 174.090 0.027 0.000 1.520 42 c CA -0.489 55.876 56.329 0.060 0.000 1.474 42 c CB 2.551 45.065 42.510 0.007 0.000 2.019 42 c HN 0.875 nan 8.230 nan 0.000 0.446 43 S N 0.258 115.942 115.700 -0.027 0.000 2.568 43 S HA 0.622 5.092 4.470 -0.000 0.000 0.302 43 S C -0.875 173.674 174.600 -0.085 0.000 1.082 43 S CA -0.441 57.742 58.200 -0.029 0.000 1.009 43 S CB 1.321 64.513 63.200 -0.014 0.000 1.069 43 S HN 0.652 nan 8.310 nan 0.000 0.500 44 L N 2.244 123.418 121.223 -0.081 0.000 2.416 44 L HA 0.444 4.783 4.340 -0.000 0.000 0.272 44 L C 1.222 177.982 176.870 -0.183 0.000 1.161 44 L CA 0.133 54.899 54.840 -0.123 0.000 0.845 44 L CB 0.521 42.538 42.059 -0.070 0.000 1.119 44 L HN 0.881 nan 8.230 nan 0.000 0.464 45 G N 4.173 112.845 108.800 -0.212 0.000 2.610 45 G HA2 0.076 4.036 3.960 -0.000 0.000 0.215 45 G HA3 0.076 4.036 3.960 -0.000 0.000 0.215 45 G C -0.350 174.068 174.900 -0.803 0.000 1.243 45 G CA 0.088 44.947 45.100 -0.400 0.000 0.847 45 G HN 0.459 nan 8.290 nan 0.000 0.560 46 F N -0.142 119.827 119.950 0.032 0.000 2.608 46 F HA 0.427 4.957 4.527 0.006 0.000 0.309 46 F C -0.327 175.502 175.800 0.048 0.000 1.103 46 F CA -1.228 56.793 58.000 0.034 0.000 0.954 46 F CB 1.551 40.570 39.000 0.032 0.000 1.267 46 F HN -0.067 nan 8.300 nan 0.000 0.444 47 N N 0.304 119.151 118.700 0.244 0.000 2.408 47 N HA 0.194 4.933 4.740 -0.000 0.000 0.260 47 N C 1.108 176.727 175.510 0.181 0.000 1.242 47 N CA 0.306 53.478 53.050 0.205 0.000 0.959 47 N CB 1.224 39.805 38.487 0.157 0.000 1.201 47 N HN 0.927 nan 8.380 nan 0.000 0.511 48 G N -0.424 108.407 108.800 0.053 0.000 2.586 48 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.215 48 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.215 48 G C 0.382 175.321 174.900 0.064 0.000 1.128 48 G CA 0.390 45.519 45.100 0.048 0.000 0.774 48 G HN 0.322 nan 8.290 nan 0.000 0.543 49 V N 1.221 121.200 119.914 0.108 0.000 2.461 49 V HA 0.576 4.696 4.120 -0.000 0.000 0.275 49 V C 0.675 176.883 176.094 0.190 0.000 1.047 49 V CA -1.069 61.302 62.300 0.119 0.000 0.955 49 V CB 0.959 32.876 31.823 0.157 0.000 0.988 49 V HN 0.334 nan 8.190 nan 0.000 0.471 50 A N 4.707 127.568 122.820 0.069 0.000 2.454 50 A HA 0.588 4.907 4.320 -0.000 0.000 0.260 50 A C -0.269 177.364 177.584 0.082 0.000 1.106 50 A CA 0.152 52.255 52.037 0.110 0.000 0.780 50 A CB -0.270 18.729 19.000 -0.002 0.000 1.044 50 A HN 0.989 nan 8.150 nan 0.000 0.498 51 H N -0.178 119.005 119.070 0.189 0.000 2.960 51 H HA 0.779 5.335 4.556 -0.001 0.000 0.338 51 H C -0.247 175.130 175.328 0.082 0.000 1.261 51 H CA 0.261 56.361 56.048 0.087 0.000 1.136 51 H CB 2.001 31.748 29.762 -0.024 0.000 1.875 51 H HN 0.922 nan 8.280 nan 0.000 0.550 52 A N 1.235 124.086 122.820 0.051 0.000 2.393 52 A HA 0.594 4.913 4.320 -0.000 0.000 0.306 52 A C -1.595 175.964 177.584 -0.042 0.000 1.050 52 A CA -0.539 51.499 52.037 0.002 0.000 0.724 52 A CB 0.902 19.807 19.000 -0.158 0.000 1.248 52 A HN 0.346 nan 8.150 nan 0.000 0.424 53 L N 1.116 122.351 121.223 0.021 0.000 2.357 53 L HA 0.849 5.188 4.340 -0.000 0.000 0.273 53 L C 0.827 177.670 176.870 -0.045 0.000 1.080 53 L CA 0.521 55.376 54.840 0.025 0.000 0.803 53 L CB 1.480 43.633 42.059 0.156 0.000 1.174 53 L HN 0.968 nan 8.230 nan 0.000 0.443 54 T N 0.972 115.487 114.554 -0.065 0.000 2.648 54 T HA 0.779 5.129 4.350 -0.000 0.000 0.304 54 T C -1.233 173.408 174.700 -0.098 0.000 1.312 54 T CA 0.016 62.031 62.100 -0.142 0.000 1.023 54 T CB 1.056 69.731 68.868 -0.321 0.000 1.612 54 T HN 0.744 nan 8.240 nan 0.000 0.487 55 A N -0.024 122.674 122.820 -0.203 0.000 2.351 55 A HA 0.605 4.924 4.320 -0.000 0.000 0.257 55 A C 1.518 178.955 177.584 -0.245 0.000 1.087 55 A CA 0.341 52.246 52.037 -0.219 0.000 0.798 55 A CB -0.020 18.653 19.000 -0.545 0.000 1.033 55 A HN 1.103 nan 8.150 nan 0.000 0.488 56 G N -0.108 108.638 108.800 -0.089 0.000 2.448 56 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 56 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 56 G C 1.188 176.015 174.900 -0.121 0.000 1.135 56 G CA 1.134 46.233 45.100 -0.000 0.000 0.784 56 G HN 1.025 nan 8.290 nan 0.000 0.543 57 H N -1.068 117.715 119.070 -0.479 0.000 2.524 57 H HA 0.043 4.599 4.556 -0.000 0.000 0.282 57 H C 2.073 177.213 175.328 -0.313 0.000 1.016 57 H CA 0.959 56.490 56.048 -0.860 0.000 1.270 57 H CB -0.580 28.165 29.762 -1.696 0.000 1.394 57 H HN 0.294 nan 8.280 nan 0.000 0.568 58 c N 1.717 120.030 118.600 -0.478 0.000 2.518 58 c HA -0.014 4.556 4.570 -0.000 0.000 0.279 58 c C 1.904 176.071 174.090 0.128 0.000 1.279 58 c CA 0.907 57.143 56.329 -0.156 0.000 1.703 58 c CB -0.474 41.868 42.510 -0.280 0.000 2.072 58 c HN 0.765 nan 8.230 nan 0.000 0.487 63 I N -0.118 120.547 120.570 0.158 0.000 2.142 63 I HA -0.130 4.040 4.170 -0.000 0.000 0.240 63 I C 1.308 177.454 176.117 0.050 0.000 1.078 63 I CA 1.485 62.841 61.300 0.093 0.000 1.343 63 I CB -0.024 38.018 38.000 0.069 0.000 1.046 63 I HN 0.176 nan 8.210 nan 0.000 0.405 64 S N -1.705 114.056 115.700 0.102 0.000 3.888 64 S HA 0.236 4.705 4.470 -0.000 0.000 0.307 64 S C -0.510 174.190 174.600 0.167 0.000 1.122 64 S CA -0.011 58.193 58.200 0.006 0.000 1.197 64 S CB 0.491 63.527 63.200 -0.273 0.000 1.533 64 S HN 0.181 nan 8.310 nan 0.000 0.696 65 S N 0.425 116.087 115.700 -0.063 0.000 4.678 65 S HA -0.154 4.315 4.470 -0.000 0.000 0.562 65 S C -0.977 173.372 174.600 -0.420 0.000 0.956 65 S CA 1.256 59.386 58.200 -0.117 0.000 1.106 65 S CB -0.896 62.240 63.200 -0.106 0.000 1.970 65 S HN 0.396 nan 8.310 nan 0.000 0.358 85 I N 0.371 121.018 120.570 0.129 0.000 3.883 85 I HA 0.740 4.910 4.170 -0.000 0.000 0.326 85 I C 0.979 177.108 176.117 0.021 0.000 1.283 85 I CA 0.339 61.677 61.300 0.063 0.000 1.161 85 I CB 0.478 38.467 38.000 -0.019 0.000 1.012 85 I HN 0.671 nan 8.210 nan 0.000 0.421 86 G N 0.521 109.364 108.800 0.071 0.000 2.351 86 G HA2 0.199 4.159 3.960 -0.000 0.000 0.279 86 G HA3 0.199 4.159 3.960 -0.000 0.000 0.279 86 G C -1.177 173.781 174.900 0.096 0.000 1.297 86 G CA -0.398 44.721 45.100 0.031 0.000 0.886 86 G HN 0.012 nan 8.290 nan 0.000 0.493 87 T N 0.823 115.408 114.554 0.052 0.000 2.824 87 T HA 0.585 4.935 4.350 -0.000 0.000 0.280 87 T C 0.471 175.211 174.700 0.065 0.000 0.995 87 T CA -0.502 61.651 62.100 0.089 0.000 1.009 87 T CB 1.628 70.524 68.868 0.046 0.000 0.955 87 T HN 0.690 nan 8.240 nan 0.000 0.452 88 R N 1.713 122.299 120.500 0.143 0.000 2.570 88 R HA 0.162 4.502 4.340 -0.000 0.000 0.277 88 R C 0.726 177.041 176.300 0.026 0.000 1.039 88 R CA 0.468 56.602 56.100 0.057 0.000 1.065 88 R CB 0.250 30.642 30.300 0.155 0.000 0.964 88 R HN 0.850 nan 8.270 nan 0.000 0.428 89 T N -0.028 114.509 114.554 -0.028 0.000 3.111 89 T HA 0.350 4.700 4.350 -0.000 0.000 0.284 89 T C 0.191 174.844 174.700 -0.078 0.000 0.983 89 T CA -0.009 62.079 62.100 -0.021 0.000 0.900 89 T CB 0.896 69.779 68.868 0.025 0.000 1.132 89 T HN 0.643 nan 8.240 nan 0.000 0.531 90 G N -0.422 108.316 108.800 -0.104 0.000 2.655 90 G HA2 0.531 4.491 3.960 -0.000 0.000 0.296 90 G HA3 0.531 4.491 3.960 -0.000 0.000 0.296 90 G C -1.471 173.475 174.900 0.076 0.000 1.485 90 G CA -0.169 44.902 45.100 -0.049 0.000 0.869 90 G HN 0.302 nan 8.290 nan 0.000 0.540 100 N N -0.573 117.960 118.700 -0.278 0.000 2.405 100 N HA -0.178 4.562 4.740 -0.000 0.000 0.218 100 N C -0.247 175.255 175.510 -0.012 0.000 0.237 100 N CA 2.538 55.573 53.050 -0.025 0.000 4.183 100 N CB -1.812 36.699 38.487 0.039 0.000 0.836 100 N HN 0.676 nan 8.380 nan 0.000 0.223 101 N N -0.149 118.495 118.700 -0.093 0.000 2.530 101 N HA 0.450 5.190 4.740 -0.000 0.000 0.283 101 N C -1.262 174.243 175.510 -0.007 0.000 1.238 101 N CA -0.200 52.774 53.050 -0.127 0.000 0.971 101 N CB 0.749 38.936 38.487 -0.499 0.000 1.195 101 N HN 0.379 nan 8.380 nan 0.000 0.583 102 D N 0.075 120.508 120.400 0.054 0.000 2.846 102 D HA 0.172 4.812 4.640 -0.000 0.000 0.279 102 D C -1.793 174.629 176.300 0.203 0.000 1.222 102 D CA -0.238 53.927 54.000 0.274 0.000 0.769 102 D CB -0.092 40.974 40.800 0.444 0.000 1.299 102 D HN 0.566 nan 8.370 nan 0.000 0.537 103 Y N -1.424 118.997 120.300 0.201 0.000 2.588 103 Y HA 0.868 5.419 4.550 0.002 0.000 0.343 103 Y C -0.162 175.836 175.900 0.163 0.000 1.065 103 Y CA -1.345 56.849 58.100 0.156 0.000 1.038 103 Y CB 1.602 40.168 38.460 0.177 0.000 1.297 103 Y HN 0.033 nan 8.280 nan 0.000 0.467 104 G N 1.136 110.164 108.800 0.380 0.000 2.660 104 G HA2 0.596 4.556 3.960 -0.000 0.000 0.290 104 G HA3 0.596 4.556 3.960 -0.000 0.000 0.290 104 G C -2.528 172.382 174.900 0.016 0.000 1.432 104 G CA -0.971 44.250 45.100 0.201 0.000 0.807 104 G HN 0.978 nan 8.290 nan 0.000 0.485 105 I N -0.140 120.316 120.570 -0.190 0.000 2.722 105 I HA 0.674 4.844 4.170 -0.000 0.000 0.295 105 I C -1.392 174.592 176.117 -0.221 0.000 1.161 105 I CA -1.344 59.790 61.300 -0.276 0.000 1.032 105 I CB 2.087 39.724 38.000 -0.605 0.000 1.244 105 I HN 0.401 nan 8.210 nan 0.000 0.421 106 I N 6.568 127.027 120.570 -0.184 0.000 2.466 106 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 106 I C -0.285 175.745 176.117 -0.144 0.000 1.026 106 I CA -0.666 60.524 61.300 -0.184 0.000 1.078 106 I CB 1.897 39.693 38.000 -0.339 0.000 1.249 106 I HN 0.516 nan 8.210 nan 0.000 0.429 107 R N 5.224 125.645 120.500 -0.133 0.000 2.340 107 R HA 0.254 4.594 4.340 -0.000 0.000 0.300 107 R C -0.326 175.823 176.300 -0.251 0.000 1.069 107 R CA -0.450 55.423 56.100 -0.378 0.000 0.984 107 R CB 0.551 30.640 30.300 -0.352 0.000 1.003 107 R HN 0.548 nan 8.270 nan 0.000 0.459 108 H N 2.468 121.418 119.070 -0.200 0.000 2.886 108 H HA -0.010 4.546 4.556 -0.001 0.000 0.329 108 H C 0.691 175.968 175.328 -0.085 0.000 1.044 108 H CA 0.372 56.359 56.048 -0.102 0.000 1.456 108 H CB 1.660 31.369 29.762 -0.088 0.000 1.464 108 H HN 0.709 nan 8.280 nan 0.000 0.573 109 S N 2.279 118.027 115.700 0.080 0.000 2.423 109 S HA -0.136 4.333 4.470 -0.000 0.000 0.231 109 S C 0.995 175.620 174.600 0.042 0.000 1.014 109 S CA 0.735 58.961 58.200 0.044 0.000 0.965 109 S CB 0.010 63.234 63.200 0.041 0.000 0.785 109 S HN 0.564 nan 8.310 nan 0.000 0.495 110 N N 0.654 119.397 118.700 0.072 0.000 2.626 110 N HA 0.328 5.067 4.740 -0.000 0.000 0.249 110 N C -2.488 172.989 175.510 -0.056 0.000 1.021 110 N CA -2.249 50.810 53.050 0.015 0.000 0.886 110 N CB 1.506 40.002 38.487 0.015 0.000 1.149 110 N HN -0.162 nan 8.380 nan 0.000 0.517 111 P HA -0.062 nan 4.420 nan 0.000 0.219 111 P C 0.756 177.950 177.300 -0.177 0.000 1.146 111 P CA 0.874 63.897 63.100 -0.129 0.000 0.808 111 P CB 0.252 31.913 31.700 -0.066 0.000 0.779 112 A N -0.227 122.517 122.820 -0.127 0.000 2.168 112 A HA 0.114 4.433 4.320 -0.000 0.000 0.215 112 A C 2.132 179.626 177.584 -0.151 0.000 1.152 112 A CA 1.372 53.340 52.037 -0.115 0.000 0.716 112 A CB -1.178 17.777 19.000 -0.076 0.000 0.794 112 A HN 0.214 nan 8.150 nan 0.000 0.465 113 A N -0.605 122.091 122.820 -0.207 0.000 2.218 113 A HA 0.536 4.855 4.320 -0.000 0.000 0.209 113 A C 1.393 178.781 177.584 -0.327 0.000 1.168 113 A CA 0.643 52.557 52.037 -0.204 0.000 0.804 113 A CB -0.489 18.447 19.000 -0.107 0.000 0.834 113 A HN 0.903 nan 8.150 nan 0.000 0.482 114 A N 1.127 123.659 122.820 -0.480 0.000 2.906 114 A HA 0.360 4.680 4.320 -0.000 0.000 0.289 114 A C -0.354 177.137 177.584 -0.155 0.000 1.675 114 A CA -0.211 51.586 52.037 -0.400 0.000 1.372 114 A CB -0.614 18.158 19.000 -0.380 0.000 1.091 114 A HN 0.228 nan 8.150 nan 0.000 0.579 115 D N 2.662 123.005 120.400 -0.095 0.000 2.365 115 D HA 0.293 4.933 4.640 -0.000 0.000 0.237 115 D C 1.143 177.438 176.300 -0.008 0.000 1.190 115 D CA 0.180 54.140 54.000 -0.066 0.000 0.867 115 D CB 0.894 41.648 40.800 -0.076 0.000 1.050 115 D HN 0.368 nan 8.370 nan 0.000 0.491 116 G N 4.246 113.042 108.800 -0.007 0.000 3.266 116 G HA2 0.041 4.001 3.960 -0.000 0.000 0.238 116 G HA3 0.041 4.001 3.960 -0.000 0.000 0.238 116 G C 0.459 175.387 174.900 0.047 0.000 1.076 116 G CA -0.060 45.061 45.100 0.034 0.000 1.804 116 G HN 0.395 nan 8.290 nan 0.000 0.600 117 R N -1.732 118.806 120.500 0.063 0.000 2.846 117 R HA 0.630 4.970 4.340 -0.000 0.000 0.263 117 R C -1.577 174.778 176.300 0.092 0.000 1.080 117 R CA -0.896 55.253 56.100 0.081 0.000 0.961 117 R CB 1.901 32.260 30.300 0.097 0.000 1.231 117 R HN 0.001 nan 8.270 nan 0.000 0.465 118 V N 1.405 121.338 119.914 0.031 0.000 2.531 118 V HA 0.265 4.385 4.120 -0.000 0.000 0.301 118 V C -1.156 174.938 176.094 0.001 0.000 1.034 118 V CA -0.834 61.395 62.300 -0.118 0.000 0.865 118 V CB 1.477 32.941 31.823 -0.598 0.000 0.995 118 V HN 0.543 nan 8.190 nan 0.000 0.424 119 Y N 3.431 123.652 120.300 -0.131 0.000 2.309 119 Y HA 0.459 5.008 4.550 -0.001 0.000 0.327 119 Y C 1.080 176.833 175.900 -0.245 0.000 1.172 119 Y CA 0.721 58.602 58.100 -0.366 0.000 1.280 119 Y CB 1.155 39.409 38.460 -0.343 0.000 1.234 119 Y HN 0.879 nan 8.280 nan 0.000 0.512 120 S N 2.941 118.642 115.700 0.001 0.000 3.502 120 S HA -0.245 4.225 4.470 -0.000 0.000 0.390 120 S C -1.256 173.258 174.600 -0.144 0.000 1.749 120 S CA 0.988 59.216 58.200 0.045 0.000 1.514 120 S CB -0.294 62.915 63.200 0.015 0.000 0.513 120 S HN 0.644 nan 8.310 nan 0.000 0.501 121 Y N 0.251 120.599 120.300 0.080 0.000 2.576 121 Y HA 0.533 5.082 4.550 -0.002 0.000 0.346 121 Y C 0.013 175.920 175.900 0.011 0.000 1.018 121 Y CA -0.791 57.346 58.100 0.062 0.000 1.050 121 Y CB 1.620 40.135 38.460 0.092 0.000 1.280 121 Y HN 0.658 nan 8.280 nan 0.000 0.474 122 Q N 1.773 121.643 119.800 0.116 0.000 2.307 122 Q HA 0.298 4.638 4.340 -0.000 0.000 0.262 122 Q C -1.436 174.585 176.000 0.034 0.000 0.961 122 Q CA -0.601 55.228 55.803 0.044 0.000 0.882 122 Q CB 1.263 29.976 28.738 -0.042 0.000 1.264 122 Q HN 0.546 nan 8.270 nan 0.000 0.446 123 D N 3.260 123.691 120.400 0.052 0.000 2.350 123 D HA 0.196 4.836 4.640 -0.000 0.000 0.249 123 D C -0.478 175.839 176.300 0.027 0.000 1.119 123 D CA -0.126 53.896 54.000 0.035 0.000 0.886 123 D CB 0.618 41.436 40.800 0.031 0.000 1.195 123 D HN 0.501 nan 8.370 nan 0.000 0.437 124 I N 2.540 123.125 120.570 0.026 0.000 2.437 124 I HA 0.168 4.338 4.170 -0.000 0.000 0.298 124 I C 1.465 177.586 176.117 0.007 0.000 0.984 124 I CA -0.176 61.137 61.300 0.022 0.000 1.214 124 I CB 1.309 39.340 38.000 0.052 0.000 1.365 124 I HN 0.605 nan 8.210 nan 0.000 0.469 125 T N 0.129 114.680 114.554 -0.004 0.000 2.992 125 T HA 0.155 4.505 4.350 -0.000 0.000 0.255 125 T C 0.643 175.327 174.700 -0.025 0.000 0.938 125 T CA 0.089 62.184 62.100 -0.008 0.000 0.895 125 T CB 0.634 69.504 68.868 0.004 0.000 1.221 125 T HN 0.548 nan 8.240 nan 0.000 0.512 126 T N 0.670 115.199 114.554 -0.042 0.000 2.812 126 T HA 0.760 5.110 4.350 -0.000 0.000 0.294 126 T C -1.894 172.743 174.700 -0.106 0.000 1.159 126 T CA -0.089 61.977 62.100 -0.057 0.000 1.008 126 T CB 1.590 70.443 68.868 -0.025 0.000 1.289 126 T HN 0.596 nan 8.240 nan 0.000 0.514 127 A N 0.254 123.010 122.820 -0.106 0.000 2.374 127 A HA 0.947 5.267 4.320 -0.000 0.000 0.317 127 A C 0.115 177.658 177.584 -0.068 0.000 1.094 127 A CA -0.084 51.868 52.037 -0.141 0.000 0.765 127 A CB 1.445 20.353 19.000 -0.154 0.000 1.268 127 A HN 1.172 nan 8.150 nan 0.000 0.438 128 G N 0.413 109.184 108.800 -0.049 0.000 2.827 128 G HA2 0.559 4.519 3.960 -0.000 0.000 0.296 128 G HA3 0.559 4.519 3.960 -0.000 0.000 0.296 128 G C -1.547 173.365 174.900 0.019 0.000 1.362 128 G CA -0.687 44.414 45.100 0.001 0.000 0.809 128 G HN 0.611 nan 8.290 nan 0.000 0.522 129 N N 0.096 118.828 118.700 0.054 0.000 2.362 129 N HA 0.594 5.334 4.740 -0.000 0.000 0.298 129 N C 0.097 175.669 175.510 0.105 0.000 1.048 129 N CA -0.206 52.886 53.050 0.071 0.000 0.858 129 N CB 2.120 40.652 38.487 0.075 0.000 1.218 129 N HN 0.753 nan 8.380 nan 0.000 0.488 130 A N 1.586 124.445 122.820 0.065 0.000 2.332 130 A HA 0.610 4.930 4.320 -0.000 0.000 0.258 130 A C -0.530 177.119 177.584 0.108 0.000 1.087 130 A CA -0.104 51.933 52.037 -0.001 0.000 0.802 130 A CB -0.170 18.798 19.000 -0.054 0.000 1.042 130 A HN 0.629 nan 8.150 nan 0.000 0.489 131 F N -0.606 119.343 119.950 -0.001 0.000 2.588 131 F HA 0.614 5.139 4.527 -0.003 0.000 0.310 131 F C -0.631 175.167 175.800 -0.003 0.000 1.082 131 F CA -1.456 56.545 58.000 0.002 0.000 0.929 131 F CB 0.831 39.830 39.000 -0.001 0.000 1.254 131 F HN 0.278 nan 8.300 nan 0.000 0.455 132 V N 3.150 123.180 119.914 0.193 0.000 2.540 132 V HA 0.382 4.502 4.120 -0.000 0.000 0.297 132 V C 1.059 177.231 176.094 0.130 0.000 1.024 132 V CA 1.431 63.789 62.300 0.096 0.000 1.105 132 V CB 0.135 32.013 31.823 0.091 0.000 0.938 132 V HN 1.436 nan 8.190 nan 0.000 0.482 133 G N 3.438 112.247 108.800 0.014 0.000 2.176 133 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.232 133 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.232 133 G C 0.260 175.114 174.900 -0.076 0.000 0.986 133 G CA 0.277 45.387 45.100 0.017 0.000 0.643 133 G HN 0.754 nan 8.290 nan 0.000 0.522 134 Q N 0.757 120.338 119.800 -0.365 0.000 2.337 134 Q HA 0.588 4.928 4.340 -0.000 0.000 0.270 134 Q C 0.745 176.540 176.000 -0.340 0.000 1.002 134 Q CA 0.234 55.666 55.803 -0.618 0.000 0.888 134 Q CB 0.629 28.618 28.738 -1.248 0.000 1.222 134 Q HN 0.961 nan 8.270 nan 0.000 0.400 135 A N 4.044 126.724 122.820 -0.234 0.000 2.451 135 A HA 0.430 4.750 4.320 -0.000 0.000 0.266 135 A C -0.332 177.107 177.584 -0.242 0.000 1.119 135 A CA -0.281 51.647 52.037 -0.181 0.000 0.786 135 A CB -0.221 18.713 19.000 -0.111 0.000 1.061 135 A HN 0.608 nan 8.150 nan 0.000 0.503 136 V N 0.614 120.368 119.914 -0.267 0.000 3.141 136 V HA 0.774 4.894 4.120 -0.000 0.000 0.312 136 V C -0.620 175.231 176.094 -0.405 0.000 1.157 136 V CA -0.901 61.187 62.300 -0.354 0.000 1.041 136 V CB 1.553 33.157 31.823 -0.364 0.000 1.071 136 V HN 0.882 nan 8.190 nan 0.000 0.441 137 Q N 0.681 120.103 119.800 -0.631 0.000 2.451 137 Q HA 0.665 5.005 4.340 -0.000 0.000 0.281 137 Q C -1.238 174.443 176.000 -0.531 0.000 1.099 137 Q CA -0.865 54.557 55.803 -0.635 0.000 0.806 137 Q CB 3.319 31.507 28.738 -0.917 0.000 1.419 137 Q HN 0.818 nan 8.270 nan 0.000 0.427 138 R N 0.600 120.984 120.500 -0.192 0.000 2.621 138 R HA 0.564 4.903 4.340 -0.000 0.000 0.284 138 R C -1.672 174.712 176.300 0.140 0.000 0.998 138 R CA -0.237 55.879 56.100 0.027 0.000 0.895 138 R CB 2.161 32.497 30.300 0.059 0.000 1.195 138 R HN 0.578 nan 8.270 nan 0.000 0.450 139 S N 1.781 117.612 115.700 0.218 0.000 2.502 139 S HA 0.848 5.317 4.470 -0.000 0.000 0.304 139 S C -0.986 173.661 174.600 0.078 0.000 1.097 139 S CA -0.302 57.980 58.200 0.138 0.000 1.045 139 S CB 1.661 64.930 63.200 0.115 0.000 1.019 139 S HN 0.852 nan 8.310 nan 0.000 0.481 140 G N 1.043 109.876 108.800 0.054 0.000 2.698 140 G HA2 0.415 4.375 3.960 -0.000 0.000 0.293 140 G HA3 0.415 4.375 3.960 -0.000 0.000 0.293 140 G C 0.391 175.316 174.900 0.042 0.000 1.437 140 G CA -0.049 45.078 45.100 0.045 0.000 0.852 140 G HN 0.948 nan 8.290 nan 0.000 0.499 141 S N -0.853 114.871 115.700 0.040 0.000 2.522 141 S HA 0.001 4.470 4.470 -0.000 0.000 0.227 141 S C 1.614 176.236 174.600 0.037 0.000 0.986 141 S CA 1.891 60.118 58.200 0.044 0.000 0.929 141 S CB 0.030 63.256 63.200 0.043 0.000 0.769 141 S HN 0.449 nan 8.310 nan 0.000 0.529 142 T N 1.983 116.556 114.554 0.031 0.000 2.988 142 T HA 0.139 4.489 4.350 -0.000 0.000 0.240 142 T C 1.166 175.879 174.700 0.021 0.000 1.014 142 T CA 1.172 63.287 62.100 0.025 0.000 1.155 142 T CB -0.248 68.632 68.868 0.021 0.000 0.872 142 T HN 0.764 nan 8.240 nan 0.000 0.440 157 L N 1.558 122.761 121.223 -0.033 0.000 2.282 157 L HA 0.868 5.208 4.340 -0.000 0.000 0.288 157 L C -0.183 176.675 176.870 -0.021 0.000 1.033 157 L CA -0.684 54.147 54.840 -0.016 0.000 0.807 157 L CB 0.999 43.033 42.059 -0.042 0.000 1.209 157 L HN 0.504 nan 8.230 nan 0.000 0.423 158 R N 2.700 123.188 120.500 -0.021 0.000 2.837 158 R HA 0.738 5.078 4.340 -0.000 0.000 0.271 158 R C -0.994 175.260 176.300 -0.077 0.000 0.993 158 R CA -0.664 55.413 56.100 -0.037 0.000 0.931 158 R CB 1.911 32.202 30.300 -0.015 0.000 1.206 158 R HN 0.771 nan 8.270 nan 0.000 0.474 159 S N -1.072 114.578 115.700 -0.084 0.000 2.599 159 S HA 0.940 5.410 4.470 -0.000 0.000 0.287 159 S C -0.098 174.439 174.600 -0.104 0.000 1.105 159 S CA -0.092 58.034 58.200 -0.123 0.000 0.899 159 S CB 2.836 65.960 63.200 -0.127 0.000 1.100 159 S HN 0.852 nan 8.310 nan 0.000 0.482 160 G N 0.599 109.322 108.800 -0.129 0.000 2.474 160 G HA2 0.623 4.583 3.960 -0.000 0.000 0.234 160 G HA3 0.623 4.583 3.960 -0.000 0.000 0.234 160 G C -1.008 173.812 174.900 -0.132 0.000 1.204 160 G CA -0.039 44.996 45.100 -0.108 0.000 0.939 160 G HN 1.893 nan 8.290 nan 0.000 0.491 161 S N -1.392 114.236 115.700 -0.121 0.000 2.588 161 S HA 0.688 5.158 4.470 -0.000 0.000 0.275 161 S C -0.818 173.702 174.600 -0.135 0.000 1.130 161 S CA -0.628 57.488 58.200 -0.139 0.000 0.855 161 S CB 1.692 64.829 63.200 -0.105 0.000 1.116 161 S HN 1.133 nan 8.310 nan 0.000 0.472 162 V N 2.692 122.507 119.914 -0.165 0.000 2.521 162 V HA 0.309 4.429 4.120 -0.000 0.000 0.286 162 V C 1.561 177.611 176.094 -0.073 0.000 1.034 162 V CA 0.591 62.812 62.300 -0.132 0.000 1.045 162 V CB 0.563 32.277 31.823 -0.181 0.000 0.974 162 V HN 1.189 nan 8.190 nan 0.000 0.480 163 T N 0.570 115.097 114.554 -0.046 0.000 3.010 163 T HA 0.475 4.825 4.350 -0.000 0.000 0.257 163 T C 0.549 175.258 174.700 0.015 0.000 1.020 163 T CA 0.383 62.472 62.100 -0.018 0.000 0.938 163 T CB 0.542 69.393 68.868 -0.029 0.000 1.049 163 T HN 1.019 nan 8.240 nan 0.000 0.522 164 G N 0.480 109.300 108.800 0.033 0.000 2.601 164 G HA2 0.590 4.550 3.960 -0.000 0.000 0.291 164 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 164 G C -2.116 172.843 174.900 0.098 0.000 1.456 164 G CA -0.970 44.173 45.100 0.072 0.000 0.804 164 G HN 0.309 nan 8.290 nan 0.000 0.499 165 L N -0.322 120.964 121.223 0.105 0.000 2.350 165 L HA 0.552 4.892 4.340 -0.000 0.000 0.260 165 L C 0.843 177.784 176.870 0.119 0.000 1.015 165 L CA -0.892 54.017 54.840 0.115 0.000 0.821 165 L CB 2.204 44.321 42.059 0.097 0.000 1.370 165 L HN 0.886 nan 8.230 nan 0.000 0.416 166 N N 0.438 119.214 118.700 0.126 0.000 2.721 166 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 166 N C -0.345 175.231 175.510 0.110 0.000 1.072 166 N CA 0.505 53.624 53.050 0.114 0.000 0.710 166 N CB -0.082 38.459 38.487 0.090 0.000 0.993 166 N HN 0.752 nan 8.380 nan 0.000 0.547 167 A N 0.096 122.992 122.820 0.127 0.000 2.354 167 A HA 0.471 4.790 4.320 -0.000 0.000 0.269 167 A C 0.481 178.039 177.584 -0.044 0.000 1.109 167 A CA 0.167 52.252 52.037 0.079 0.000 0.800 167 A CB 0.716 19.843 19.000 0.211 0.000 1.045 167 A HN 0.272 nan 8.150 nan 0.000 0.489 168 T N 2.038 116.527 114.554 -0.109 0.000 2.771 168 T HA 0.502 4.852 4.350 -0.000 0.000 0.291 168 T C -0.375 174.051 174.700 -0.457 0.000 0.954 168 T CA -0.110 61.850 62.100 -0.233 0.000 1.045 168 T CB 0.641 69.466 68.868 -0.072 0.000 0.917 168 T HN 0.464 nan 8.240 nan 0.000 0.484 169 V N 4.483 124.005 119.914 -0.653 0.000 2.483 169 V HA 0.439 4.559 4.120 -0.000 0.000 0.297 169 V C -0.095 175.479 176.094 -0.866 0.000 1.027 169 V CA -1.161 60.615 62.300 -0.874 0.000 0.855 169 V CB 1.731 32.821 31.823 -1.222 0.000 0.995 169 V HN 0.731 nan 8.190 nan 0.000 0.424 170 N N 3.092 121.398 118.700 -0.658 0.000 2.439 170 N HA 0.316 5.056 4.740 -0.000 0.000 0.249 170 N C -0.453 174.825 175.510 -0.387 0.000 1.003 170 N CA -0.264 52.520 53.050 -0.444 0.000 0.942 170 N CB 0.773 39.106 38.487 -0.257 0.000 1.115 170 N HN 0.684 nan 8.380 nan 0.000 0.505 171 Y N 2.566 122.791 120.300 -0.125 0.000 2.683 171 Y HA 0.212 4.761 4.550 -0.001 0.000 0.297 171 Y C 1.834 177.704 175.900 -0.050 0.000 1.147 171 Y CA -0.107 57.949 58.100 -0.074 0.000 1.274 171 Y CB 0.136 38.577 38.460 -0.033 0.000 1.143 171 Y HN 0.770 nan 8.280 nan 0.000 0.527 172 G N 1.068 109.898 108.800 0.051 0.000 2.622 172 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.307 172 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.307 172 G C 1.437 176.360 174.900 0.040 0.000 1.226 172 G CA 0.894 46.014 45.100 0.032 0.000 0.997 172 G HN 0.501 nan 8.290 nan 0.000 0.551 173 S N -0.480 115.244 115.700 0.041 0.000 2.440 173 S HA -0.006 4.464 4.470 -0.000 0.000 0.238 173 S C 2.213 176.849 174.600 0.061 0.000 1.010 173 S CA 2.171 60.394 58.200 0.038 0.000 0.972 173 S CB -0.219 62.999 63.200 0.030 0.000 0.774 173 S HN 0.983 nan 8.310 nan 0.000 0.501 174 S N 0.972 116.731 115.700 0.099 0.000 2.522 174 S HA 0.477 4.947 4.470 -0.000 0.000 0.227 174 S C 1.116 175.796 174.600 0.134 0.000 0.986 174 S CA 0.378 58.684 58.200 0.177 0.000 0.929 174 S CB -0.394 62.934 63.200 0.214 0.000 0.769 174 S HN 1.140 nan 8.310 nan 0.000 0.529 175 G N 1.024 109.859 108.800 0.058 0.000 2.498 175 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.651 175 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.651 175 G C -1.438 173.395 174.900 -0.112 0.000 1.284 175 G CA -0.985 44.073 45.100 -0.070 0.000 0.950 175 G HN 0.125 nan 8.290 nan 0.000 0.511 176 I N 0.499 120.921 120.570 -0.246 0.000 2.404 176 I HA 0.628 4.798 4.170 -0.000 0.000 0.293 176 I C 0.873 176.641 176.117 -0.582 0.000 0.992 176 I CA -1.538 59.498 61.300 -0.439 0.000 1.149 176 I CB 1.088 38.820 38.000 -0.446 0.000 1.315 176 I HN 1.112 nan 8.210 nan 0.000 0.446 177 V N 3.741 123.268 119.914 -0.646 0.000 2.667 177 V HA 0.692 4.812 4.120 -0.000 0.000 0.308 177 V C -1.155 174.492 176.094 -0.744 0.000 1.048 177 V CA -0.700 61.295 62.300 -0.508 0.000 0.928 177 V CB 1.540 33.287 31.823 -0.127 0.000 1.004 177 V HN 0.546 nan 8.190 nan 0.000 0.444 178 Y N 0.885 121.139 120.300 -0.077 0.000 2.562 178 Y HA 0.746 5.296 4.550 -0.001 0.000 0.343 178 Y C 1.086 176.988 175.900 0.004 0.000 1.025 178 Y CA -0.151 57.917 58.100 -0.053 0.000 1.082 178 Y CB 2.173 40.607 38.460 -0.044 0.000 1.264 178 Y HN 1.205 nan 8.280 nan 0.000 0.478 179 G N 2.232 111.144 108.800 0.187 0.000 2.314 179 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.292 179 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.292 179 G C -0.514 174.479 174.900 0.155 0.000 1.059 179 G CA -0.386 44.806 45.100 0.153 0.000 0.982 179 G HN 0.273 nan 8.290 nan 0.000 0.505 180 M N -0.243 119.448 119.600 0.152 0.000 2.277 180 M HA 0.456 4.936 4.480 -0.000 0.000 0.350 180 M C 1.049 177.517 176.300 0.280 0.000 1.180 180 M CA -0.847 54.585 55.300 0.221 0.000 1.103 180 M CB 0.991 33.710 32.600 0.198 0.000 1.577 180 M HN 0.130 nan 8.290 nan 0.000 0.459 181 I N 1.930 122.683 120.570 0.306 0.000 2.529 181 I HA 0.077 4.246 4.170 -0.000 0.000 0.284 181 I C 0.563 176.879 176.117 0.333 0.000 1.082 181 I CA 0.033 61.495 61.300 0.269 0.000 1.406 181 I CB 0.464 38.600 38.000 0.227 0.000 1.405 181 I HN 0.603 nan 8.210 nan 0.000 0.548 182 Q N 5.407 125.320 119.800 0.189 0.000 2.316 182 Q HA 0.536 4.876 4.340 -0.000 0.000 0.264 182 Q C -0.771 175.193 176.000 -0.058 0.000 0.987 182 Q CA -0.610 55.188 55.803 -0.008 0.000 0.852 182 Q CB 1.815 30.597 28.738 0.074 0.000 1.287 182 Q HN 0.806 nan 8.270 nan 0.000 0.448 183 T N 0.252 114.731 114.554 -0.125 0.000 2.865 183 T HA 0.543 4.892 4.350 -0.000 0.000 0.294 183 T C -0.527 174.107 174.700 -0.111 0.000 1.119 183 T CA -0.920 61.133 62.100 -0.079 0.000 1.007 183 T CB 1.303 70.150 68.868 -0.036 0.000 1.225 183 T HN 0.748 nan 8.240 nan 0.000 0.515 191 c N 2.389 120.996 118.600 0.011 0.000 2.396 191 c HA 0.857 5.426 4.570 -0.000 0.000 0.359 191 c C -2.326 171.783 174.090 0.032 0.000 1.307 191 c CA -1.618 54.719 56.329 0.013 0.000 2.392 191 c CB 0.622 43.134 42.510 0.003 0.000 2.245 191 c HN 0.713 nan 8.230 nan 0.000 0.615 192 P HA 0.454 nan 4.420 nan 0.000 0.280 192 P C 0.828 178.137 177.300 0.015 0.000 1.244 192 P CA 1.765 64.868 63.100 0.004 0.000 0.784 192 P CB 0.849 32.546 31.700 -0.004 0.000 0.913 193 G N 2.815 111.629 108.800 0.024 0.000 2.254 193 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.225 193 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.225 193 G C 0.864 175.781 174.900 0.029 0.000 1.003 193 G CA -0.013 45.104 45.100 0.029 0.000 0.622 193 G HN 0.466 nan 8.290 nan 0.000 0.507 194 D N 1.213 121.629 120.400 0.028 0.000 2.323 194 D HA 0.203 4.843 4.640 -0.000 0.000 0.209 194 D C 1.375 177.692 176.300 0.028 0.000 0.973 194 D CA 0.773 54.792 54.000 0.031 0.000 0.874 194 D CB 0.087 40.910 40.800 0.038 0.000 0.930 194 D HN 0.380 nan 8.370 nan 0.000 0.521 195 S N -0.651 115.066 115.700 0.027 0.000 2.552 195 S HA 0.329 4.798 4.470 -0.000 0.000 0.289 195 S C 1.533 176.096 174.600 -0.062 0.000 1.304 195 S CA 0.654 58.863 58.200 0.014 0.000 1.063 195 S CB 1.100 64.360 63.200 0.099 0.000 0.848 195 S HN 0.443 nan 8.310 nan 0.000 0.499 196 G N 2.072 110.834 108.800 -0.064 0.000 2.225 196 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.254 196 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.254 196 G C 0.443 175.311 174.900 -0.053 0.000 0.988 196 G CA -0.091 44.958 45.100 -0.085 0.000 0.625 196 G HN 1.121 nan 8.290 nan 0.000 0.527 197 G N 0.187 108.976 108.800 -0.019 0.000 2.634 197 G HA2 0.508 4.467 3.960 -0.000 0.000 0.255 197 G HA3 0.508 4.467 3.960 -0.000 0.000 0.255 197 G C 0.455 175.340 174.900 -0.026 0.000 1.205 197 G CA 0.723 45.799 45.100 -0.041 0.000 0.884 197 G HN 1.014 nan 8.290 nan 0.000 0.549 198 S N -0.701 114.918 115.700 -0.135 0.000 2.531 198 S HA 0.257 4.727 4.470 -0.000 0.000 0.279 198 S C -0.250 174.512 174.600 0.270 0.000 1.305 198 S CA -0.288 57.828 58.200 -0.141 0.000 1.058 198 S CB 1.291 64.299 63.200 -0.321 0.000 0.899 198 S HN 0.509 nan 8.310 nan 0.000 0.493 199 L N 5.142 126.581 121.223 0.360 0.000 2.325 199 L HA 0.767 5.107 4.340 -0.000 0.000 0.281 199 L C -0.958 176.134 176.870 0.371 0.000 1.004 199 L CA -0.437 54.467 54.840 0.108 0.000 0.823 199 L CB 0.311 42.159 42.059 -0.352 0.000 1.236 199 L HN 0.696 nan 8.230 nan 0.000 0.415 200 F N 3.127 123.106 119.950 0.049 0.000 2.685 200 F HA 0.951 5.476 4.527 -0.004 0.000 0.315 200 F C -0.984 174.806 175.800 -0.016 0.000 1.126 200 F CA -0.913 57.130 58.000 0.073 0.000 0.950 200 F CB 1.727 40.840 39.000 0.187 0.000 1.360 200 F HN 0.487 nan 8.300 nan 0.000 0.469 201 A N 2.074 124.933 122.820 0.064 0.000 2.605 201 A HA 0.730 5.049 4.320 -0.000 0.000 0.293 201 A C 0.151 177.803 177.584 0.113 0.000 1.216 201 A CA -0.206 51.801 52.037 -0.050 0.000 0.742 201 A CB 0.001 18.953 19.000 -0.080 0.000 1.170 201 A HN 2.473 nan 8.150 nan 0.000 0.443 208 T N 2.878 117.488 114.554 0.094 0.000 2.758 208 T HA 0.772 5.122 4.350 -0.000 0.000 0.285 208 T C 0.168 174.891 174.700 0.039 0.000 0.981 208 T CA 0.071 62.191 62.100 0.033 0.000 0.965 208 T CB 1.453 70.345 68.868 0.039 0.000 0.927 208 T HN 0.707 nan 8.240 nan 0.000 0.448 209 A N 3.387 126.119 122.820 -0.148 0.000 2.409 209 A HA 0.612 4.932 4.320 -0.000 0.000 0.262 209 A C 0.664 178.135 177.584 -0.188 0.000 1.113 209 A CA -0.351 51.445 52.037 -0.402 0.000 0.790 209 A CB -0.032 18.198 19.000 -1.282 0.000 1.046 209 A HN 0.962 nan 8.150 nan 0.000 0.496 210 L N 2.055 123.283 121.223 0.008 0.000 2.806 210 L HA 0.451 4.791 4.340 -0.000 0.000 0.242 210 L C 1.068 178.015 176.870 0.128 0.000 1.068 210 L CA 0.571 55.432 54.840 0.036 0.000 0.923 210 L CB 0.302 42.361 42.059 0.001 0.000 1.364 210 L HN 0.816 nan 8.230 nan 0.000 0.511 211 G N -0.058 108.907 108.800 0.275 0.000 2.600 211 G HA2 0.650 4.610 3.960 -0.000 0.000 0.293 211 G HA3 0.650 4.610 3.960 -0.000 0.000 0.293 211 G C -2.084 173.096 174.900 0.467 0.000 1.408 211 G CA -0.539 44.766 45.100 0.341 0.000 0.782 211 G HN -0.125 nan 8.290 nan 0.000 0.482 212 L N 0.758 122.247 121.223 0.444 0.000 2.362 212 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 212 L C 0.254 177.332 176.870 0.347 0.000 0.998 212 L CA -0.824 54.221 54.840 0.342 0.000 0.820 212 L CB 2.330 44.544 42.059 0.259 0.000 1.270 212 L HN 0.483 nan 8.230 nan 0.000 0.415 213 T N 0.618 115.333 114.554 0.269 0.000 2.867 213 T HA 0.014 4.363 4.350 -0.000 0.000 0.297 213 T C 0.807 175.509 174.700 0.004 0.000 0.989 213 T CA 0.239 62.338 62.100 -0.001 0.000 1.159 213 T CB 1.335 70.234 68.868 0.050 0.000 0.928 213 T HN 0.760 nan 8.240 nan 0.000 0.538 214 S N 1.910 117.581 115.700 -0.049 0.000 2.748 214 S HA 0.584 5.054 4.470 -0.000 0.000 0.241 214 S C 0.840 175.486 174.600 0.077 0.000 1.064 214 S CA 0.615 58.911 58.200 0.160 0.000 0.892 214 S CB 0.104 63.448 63.200 0.240 0.000 0.810 214 S HN 1.037 nan 8.310 nan 0.000 0.555 215 G N -1.315 107.538 108.800 0.087 0.000 2.428 215 G HA2 0.549 4.509 3.960 -0.000 0.000 0.305 215 G HA3 0.549 4.509 3.960 -0.000 0.000 0.305 215 G C -0.196 174.858 174.900 0.256 0.000 1.260 215 G CA 0.073 45.236 45.100 0.106 0.000 0.853 215 G HN 1.238 nan 8.290 nan 0.000 0.480 216 G N -1.352 107.642 108.800 0.325 0.000 2.441 216 G HA2 0.672 4.632 3.960 -0.000 0.000 0.222 216 G HA3 0.672 4.632 3.960 -0.000 0.000 0.222 216 G C -0.567 174.462 174.900 0.216 0.000 1.254 216 G CA 1.047 46.349 45.100 0.336 0.000 0.959 216 G HN 2.224 nan 8.290 nan 0.000 0.474 217 S N -1.162 114.621 115.700 0.138 0.000 2.588 217 S HA 0.959 5.429 4.470 -0.000 0.000 0.275 217 S C 0.500 175.128 174.600 0.047 0.000 1.130 217 S CA 0.565 58.819 58.200 0.091 0.000 0.855 217 S CB 1.581 64.842 63.200 0.102 0.000 1.116 217 S HN 2.919 nan 8.310 nan 0.000 0.472 218 G N 1.707 110.528 108.800 0.036 0.000 2.584 218 G HA2 0.101 4.060 3.960 -0.000 0.000 0.229 218 G HA3 0.101 4.060 3.960 -0.000 0.000 0.229 218 G C -0.694 174.215 174.900 0.016 0.000 1.320 218 G CA 0.254 45.366 45.100 0.021 0.000 0.891 218 G HN 2.069 nan 8.290 nan 0.000 0.573 219 N N -3.858 114.848 118.700 0.010 0.000 3.308 219 N HA 0.464 5.203 4.740 -0.000 0.000 0.276 219 N C 0.319 175.832 175.510 0.005 0.000 1.533 219 N CA 0.056 53.111 53.050 0.008 0.000 0.878 219 N CB 0.704 39.196 38.487 0.008 0.000 1.566 219 N HN 0.835 nan 8.380 nan 0.000 0.546 220 c N -1.175 117.428 118.600 0.005 0.000 2.576 220 c HA 0.382 4.952 4.570 -0.000 0.000 0.267 220 c C 2.480 176.569 174.090 -0.000 0.000 1.364 220 c CA 1.078 57.408 56.329 0.002 0.000 1.723 220 c CB -2.238 40.275 42.510 0.004 0.000 1.778 220 c HN 0.755 nan 8.230 nan 0.000 0.572 221 R N 0.192 120.692 120.500 0.001 0.000 2.142 221 R HA 0.033 4.372 4.340 -0.000 0.000 0.204 221 R C 2.089 178.389 176.300 -0.001 0.000 1.059 221 R CA 1.597 57.696 56.100 -0.000 0.000 1.055 221 R CB -1.400 28.900 30.300 0.001 0.000 0.976 221 R HN 0.562 nan 8.270 nan 0.000 0.483 222 T N -2.997 111.557 114.554 0.001 0.000 3.057 222 T HA 0.399 4.749 4.350 -0.000 0.000 0.254 222 T C 1.241 175.940 174.700 -0.001 0.000 1.094 222 T CA 1.156 63.257 62.100 0.001 0.000 1.088 222 T CB -0.306 68.564 68.868 0.003 0.000 0.934 222 T HN 1.779 nan 8.240 nan 0.000 0.497 223 G N -0.702 108.097 108.800 -0.002 0.000 2.795 223 G HA2 0.394 4.354 3.960 -0.000 0.000 0.664 223 G HA3 0.394 4.354 3.960 -0.000 0.000 0.664 223 G C -0.060 174.839 174.900 -0.003 0.000 1.381 223 G CA -0.675 44.422 45.100 -0.005 0.000 0.853 223 G HN 1.567 nan 8.290 nan 0.000 0.545 224 G N -2.087 106.708 108.800 -0.009 0.000 2.427 224 G HA2 0.791 4.751 3.960 -0.000 0.000 0.306 224 G HA3 0.791 4.751 3.960 -0.000 0.000 0.306 224 G C -0.876 174.003 174.900 -0.035 0.000 1.280 224 G CA 0.683 45.778 45.100 -0.009 0.000 0.837 224 G HN 1.413 nan 8.290 nan 0.000 0.482 225 T N 0.913 115.436 114.554 -0.052 0.000 2.823 225 T HA 0.717 5.066 4.350 -0.000 0.000 0.279 225 T C -0.041 174.514 174.700 -0.242 0.000 0.998 225 T CA 0.004 62.009 62.100 -0.159 0.000 0.994 225 T CB 1.350 70.131 68.868 -0.145 0.000 0.960 225 T HN 1.036 nan 8.240 nan 0.000 0.448 226 T N 0.316 114.652 114.554 -0.363 0.000 2.900 226 T HA 0.794 5.144 4.350 -0.000 0.000 0.295 226 T C -1.071 173.256 174.700 -0.621 0.000 1.044 226 T CA -0.781 61.115 62.100 -0.340 0.000 0.995 226 T CB 0.991 69.782 68.868 -0.129 0.000 1.072 226 T HN 0.315 nan 8.240 nan 0.000 0.473 227 F N 1.023 120.850 119.950 -0.205 0.000 2.508 227 F HA 0.678 5.205 4.527 -0.001 0.000 0.325 227 F C -0.707 174.842 175.800 -0.418 0.000 1.090 227 F CA -0.967 56.965 58.000 -0.113 0.000 0.945 227 F CB 1.829 40.825 39.000 -0.007 0.000 1.156 227 F HN 0.586 nan 8.300 nan 0.000 0.463 228 Y N 0.278 120.741 120.300 0.271 0.000 2.499 228 Y HA 0.433 4.984 4.550 0.002 0.000 0.347 228 Y C -0.416 175.622 175.900 0.230 0.000 0.987 228 Y CA -1.365 56.867 58.100 0.221 0.000 1.044 228 Y CB 1.809 40.363 38.460 0.157 0.000 1.245 228 Y HN 0.444 nan 8.280 nan 0.000 0.461 229 Q N 4.225 124.236 119.800 0.352 0.000 2.288 229 Q HA 0.361 4.701 4.340 -0.000 0.000 0.258 229 Q C -2.824 173.362 176.000 0.309 0.000 0.957 229 Q CA -2.119 53.875 55.803 0.318 0.000 0.919 229 Q CB 1.099 30.037 28.738 0.334 0.000 1.185 229 Q HN 0.214 nan 8.270 nan 0.000 0.408 230 P HA -0.098 nan 4.420 nan 0.000 0.262 230 P C 0.142 177.539 177.300 0.162 0.000 1.199 230 P CA 0.061 63.275 63.100 0.191 0.000 0.763 230 P CB 0.905 32.696 31.700 0.152 0.000 0.790 231 V N 3.814 123.808 119.914 0.134 0.000 2.515 231 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 231 V C 2.088 178.181 176.094 -0.003 0.000 1.058 231 V CA 2.850 65.203 62.300 0.088 0.000 1.064 231 V CB -1.233 30.627 31.823 0.062 0.000 0.675 231 V HN 0.694 nan 8.190 nan 0.000 0.461 232 T N -2.271 112.280 114.554 -0.005 0.000 2.833 232 T HA -0.251 4.099 4.350 -0.000 0.000 0.269 232 T C 1.766 176.430 174.700 -0.059 0.000 1.054 232 T CA 1.746 63.825 62.100 -0.035 0.000 1.135 232 T CB -0.420 68.438 68.868 -0.016 0.000 0.869 232 T HN 0.702 nan 8.240 nan 0.000 0.466 233 E N 1.844 122.022 120.200 -0.036 0.000 2.106 233 E HA 0.016 4.366 4.350 -0.000 0.000 0.192 233 E C 1.944 178.348 176.600 -0.327 0.000 0.984 233 E CA 0.729 57.089 56.400 -0.066 0.000 0.806 233 E CB -0.418 29.329 29.700 0.079 0.000 0.750 233 E HN 0.633 nan 8.360 nan 0.000 0.458 234 A N 1.013 123.563 122.820 -0.449 0.000 2.176 234 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 234 A C 1.554 178.865 177.584 -0.455 0.000 1.327 234 A CA 0.970 52.482 52.037 -0.875 0.000 1.015 234 A CB -1.014 17.734 19.000 -0.420 0.000 0.818 234 A HN 0.450 nan 8.150 nan 0.000 0.500 235 S N -0.994 114.609 115.700 -0.162 0.000 2.752 235 S HA -0.457 4.013 4.470 -0.000 0.000 0.355 235 S C 1.826 176.302 174.600 -0.206 0.000 1.556 235 S CA 2.278 60.395 58.200 -0.137 0.000 1.152 235 S CB -1.653 61.490 63.200 -0.095 0.000 0.817 235 S HN 1.661 nan 8.310 nan 0.000 0.494 236 A N 0.192 122.783 122.820 -0.383 0.000 1.978 236 A HA 0.036 4.356 4.320 -0.000 0.000 0.220 236 A C 1.814 179.075 177.584 -0.538 0.000 1.170 236 A CA 1.718 53.429 52.037 -0.543 0.000 0.636 236 A CB -0.623 17.811 19.000 -0.945 0.000 0.810 236 A HN 0.775 nan 8.150 nan 0.000 0.448 237 Y N -1.496 118.731 120.300 -0.122 0.000 2.481 237 Y HA 0.412 4.961 4.550 -0.001 0.000 0.247 237 Y C 1.575 177.412 175.900 -0.105 0.000 1.151 237 Y CA -0.624 57.409 58.100 -0.110 0.000 1.238 237 Y CB -0.239 38.129 38.460 -0.153 0.000 1.179 237 Y HN 0.384 nan 8.280 nan 0.000 0.524 238 G N 1.001 109.801 108.800 0.001 0.000 2.295 238 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.287 238 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.287 238 G C 0.189 175.085 174.900 -0.006 0.000 1.055 238 G CA 0.239 45.334 45.100 -0.008 0.000 0.922 238 G HN 0.640 nan 8.290 nan 0.000 0.503 239 A N -0.517 122.300 122.820 -0.005 0.000 2.294 239 A HA 1.028 5.347 4.320 -0.000 0.000 0.330 239 A C 0.488 178.066 177.584 -0.009 0.000 1.133 239 A CA 0.440 52.473 52.037 -0.007 0.000 0.836 239 A CB 1.411 20.414 19.000 0.004 0.000 1.190 239 A HN 1.845 nan 8.150 nan 0.000 0.492 240 T N -1.390 113.164 114.554 -0.000 0.000 2.893 240 T HA 0.586 4.935 4.350 -0.000 0.000 0.293 240 T C -0.169 174.532 174.700 0.002 0.000 1.027 240 T CA -0.206 61.889 62.100 -0.008 0.000 0.988 240 T CB 0.570 69.434 68.868 -0.007 0.000 1.043 240 T HN 1.688 nan 8.240 nan 0.000 0.461 241 V N 2.364 122.263 119.914 -0.025 0.000 2.740 241 V HA 0.478 4.597 4.120 -0.000 0.000 0.303 241 V C 0.391 176.487 176.094 0.003 0.000 1.054 241 V CA -0.600 61.689 62.300 -0.019 0.000 1.106 241 V CB -0.322 31.438 31.823 -0.106 0.000 0.957 241 V HN 0.910 nan 8.190 nan 0.000 0.486 242 L N 0.000 121.243 121.223 0.033 0.000 2.949 242 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 242 L CA 0.000 54.856 54.840 0.027 0.000 0.813 242 L CB 0.000 42.081 42.059 0.036 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502