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 4sga_1_E 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 0.069 0.000 1.063 16 I CA 0.000 61.327 61.300 0.046 0.000 1.566 16 I CB 0.000 38.044 38.000 0.073 0.000 1.214 17 A N 4.636 127.519 122.820 0.104 0.000 2.312 17 A HA 0.905 5.225 4.320 -0.000 0.000 0.310 17 A C 0.219 177.846 177.584 0.070 0.000 1.139 17 A CA -0.151 51.966 52.037 0.132 0.000 0.886 17 A CB 0.882 20.075 19.000 0.322 0.000 1.350 17 A HN 0.965 nan 8.150 nan 0.000 0.479 18 G N -1.003 107.803 108.800 0.011 0.000 2.484 18 G HA2 0.552 4.512 3.960 -0.000 0.000 0.235 18 G HA3 0.552 4.512 3.960 -0.000 0.000 0.235 18 G C 0.754 175.613 174.900 -0.068 0.000 1.282 18 G CA 0.953 45.968 45.100 -0.143 0.000 0.857 18 G HN 2.293 nan 8.290 nan 0.000 0.571 30 A N 1.647 124.487 122.820 0.033 0.000 2.462 30 A HA 0.570 4.890 4.320 -0.000 0.000 0.243 30 A C 0.074 177.691 177.584 0.056 0.000 1.076 30 A CA 0.057 52.118 52.037 0.041 0.000 0.773 30 A CB -0.405 18.620 19.000 0.041 0.000 1.010 30 A HN 0.477 nan 8.150 nan 0.000 0.493 31 I N -0.115 120.510 120.570 0.091 0.000 2.582 31 I HA 0.828 4.998 4.170 -0.000 0.000 0.292 31 I C -0.156 176.147 176.117 0.309 0.000 1.066 31 I CA -0.509 60.894 61.300 0.171 0.000 1.053 31 I CB 2.511 40.567 38.000 0.093 0.000 1.241 31 I HN 0.632 nan 8.210 nan 0.000 0.421 32 T N 0.559 115.287 114.554 0.291 0.000 2.887 32 T HA 0.726 5.076 4.350 -0.000 0.000 0.292 32 T C -0.521 174.068 174.700 -0.185 0.000 1.087 32 T CA -0.826 61.338 62.100 0.107 0.000 1.009 32 T CB 1.997 70.878 68.868 0.022 0.000 1.203 32 T HN 0.822 nan 8.240 nan 0.000 0.518 33 T N 0.151 114.427 114.554 -0.464 0.000 3.143 33 T HA 0.595 4.945 4.350 -0.000 0.000 0.312 33 T C 0.446 174.919 174.700 -0.378 0.000 0.986 33 T CA 0.886 62.575 62.100 -0.686 0.000 1.024 33 T CB 0.069 68.082 68.868 -1.424 0.000 1.030 33 T HN 2.007 nan 8.240 nan 0.000 0.448 40 S N 0.421 116.065 115.700 -0.093 0.000 2.554 40 S HA 0.732 5.201 4.470 -0.000 0.000 0.278 40 S C -0.044 174.548 174.600 -0.013 0.000 1.242 40 S CA -0.471 57.695 58.200 -0.056 0.000 1.051 40 S CB 2.120 65.275 63.200 -0.076 0.000 0.986 40 S HN 0.478 nan 8.310 nan 0.000 0.502 41 R N 1.082 121.606 120.500 0.041 0.000 2.628 41 R HA 0.692 5.032 4.340 -0.000 0.000 0.288 41 R C -1.424 174.937 176.300 0.102 0.000 0.980 41 R CA -0.387 55.764 56.100 0.085 0.000 0.891 41 R CB 0.860 31.188 30.300 0.047 0.000 1.188 41 R HN 0.749 nan 8.270 nan 0.000 0.450 42 c N 0.508 119.189 118.600 0.134 0.000 3.256 42 c HA 0.703 5.272 4.570 -0.000 0.000 0.361 42 c C -0.511 173.588 174.090 0.015 0.000 1.665 42 c CA -0.494 55.861 56.329 0.044 0.000 1.445 42 c CB 2.397 44.897 42.510 -0.015 0.000 2.144 42 c HN 0.854 nan 8.230 nan 0.000 0.448 43 S N 0.107 115.785 115.700 -0.036 0.000 2.566 43 S HA 0.629 5.099 4.470 -0.000 0.000 0.298 43 S C -0.930 173.616 174.600 -0.089 0.000 1.083 43 S CA -0.389 57.789 58.200 -0.037 0.000 0.978 43 S CB 1.334 64.521 63.200 -0.022 0.000 1.073 43 S HN 0.604 nan 8.310 nan 0.000 0.491 44 L N 2.239 123.412 121.223 -0.083 0.000 2.397 44 L HA 0.468 4.808 4.340 -0.000 0.000 0.271 44 L C 1.254 178.020 176.870 -0.174 0.000 1.148 44 L CA 0.151 54.921 54.840 -0.118 0.000 0.825 44 L CB 0.555 42.575 42.059 -0.066 0.000 1.117 44 L HN 0.869 nan 8.230 nan 0.000 0.456 45 G N 3.953 112.633 108.800 -0.200 0.000 2.624 45 G HA2 0.073 4.033 3.960 -0.000 0.000 0.216 45 G HA3 0.073 4.033 3.960 -0.000 0.000 0.216 45 G C -0.411 174.043 174.900 -0.743 0.000 1.274 45 G CA 0.117 44.998 45.100 -0.364 0.000 0.856 45 G HN 0.448 nan 8.290 nan 0.000 0.555 46 F N -0.191 119.779 119.950 0.034 0.000 2.608 46 F HA 0.426 4.957 4.527 0.006 0.000 0.309 46 F C -0.262 175.569 175.800 0.052 0.000 1.103 46 F CA -1.212 56.809 58.000 0.035 0.000 0.954 46 F CB 1.536 40.556 39.000 0.034 0.000 1.267 46 F HN -0.044 nan 8.300 nan 0.000 0.444 47 N N 0.314 119.162 118.700 0.245 0.000 2.379 47 N HA 0.187 4.927 4.740 -0.000 0.000 0.260 47 N C 1.170 176.789 175.510 0.182 0.000 1.254 47 N CA 0.375 53.549 53.050 0.207 0.000 0.958 47 N CB 1.022 39.604 38.487 0.158 0.000 1.208 47 N HN 0.921 nan 8.380 nan 0.000 0.532 48 G N -0.553 108.276 108.800 0.049 0.000 2.586 48 G HA2 -0.044 3.915 3.960 -0.000 0.000 0.215 48 G HA3 -0.044 3.915 3.960 -0.000 0.000 0.215 48 G C 0.319 175.256 174.900 0.062 0.000 1.128 48 G CA 0.404 45.531 45.100 0.045 0.000 0.774 48 G HN 0.302 nan 8.290 nan 0.000 0.543 49 V N 1.291 121.268 119.914 0.106 0.000 2.383 49 V HA 0.587 4.707 4.120 -0.000 0.000 0.275 49 V C 0.684 176.895 176.094 0.194 0.000 1.036 49 V CA -1.161 61.211 62.300 0.120 0.000 0.889 49 V CB 0.912 32.832 31.823 0.163 0.000 0.985 49 V HN 0.342 nan 8.190 nan 0.000 0.459 50 A N 4.794 127.659 122.820 0.075 0.000 2.492 50 A HA 0.505 4.825 4.320 -0.000 0.000 0.254 50 A C -0.198 177.445 177.584 0.098 0.000 1.091 50 A CA 0.344 52.447 52.037 0.110 0.000 0.768 50 A CB -0.345 18.649 19.000 -0.010 0.000 1.028 50 A HN 0.980 nan 8.150 nan 0.000 0.498 51 H N -0.141 119.049 119.070 0.199 0.000 2.941 51 H HA 0.769 5.325 4.556 -0.001 0.000 0.344 51 H C -0.237 175.152 175.328 0.101 0.000 1.235 51 H CA 0.271 56.379 56.048 0.101 0.000 1.149 51 H CB 2.014 31.767 29.762 -0.015 0.000 1.885 51 H HN 0.914 nan 8.280 nan 0.000 0.558 52 A N 1.349 124.204 122.820 0.059 0.000 2.374 52 A HA 0.576 4.896 4.320 -0.000 0.000 0.305 52 A C -1.570 175.995 177.584 -0.032 0.000 1.053 52 A CA -0.521 51.518 52.037 0.002 0.000 0.726 52 A CB 0.765 19.667 19.000 -0.164 0.000 1.229 52 A HN 0.345 nan 8.150 nan 0.000 0.431 53 L N 1.236 122.480 121.223 0.035 0.000 2.357 53 L HA 0.840 5.179 4.340 -0.000 0.000 0.273 53 L C 0.826 177.678 176.870 -0.030 0.000 1.080 53 L CA 0.549 55.413 54.840 0.041 0.000 0.803 53 L CB 1.515 43.668 42.059 0.156 0.000 1.174 53 L HN 0.946 nan 8.230 nan 0.000 0.443 54 T N 1.053 115.574 114.554 -0.055 0.000 2.648 54 T HA 0.775 5.124 4.350 -0.000 0.000 0.304 54 T C -1.250 173.402 174.700 -0.080 0.000 1.312 54 T CA -0.019 62.002 62.100 -0.131 0.000 1.023 54 T CB 1.089 69.775 68.868 -0.303 0.000 1.612 54 T HN 0.739 nan 8.240 nan 0.000 0.487 55 A N 0.073 122.783 122.820 -0.184 0.000 2.371 55 A HA 0.585 4.905 4.320 -0.000 0.000 0.257 55 A C 1.521 178.976 177.584 -0.216 0.000 1.089 55 A CA 0.362 52.279 52.037 -0.200 0.000 0.794 55 A CB -0.017 18.693 19.000 -0.482 0.000 1.029 55 A HN 1.083 nan 8.150 nan 0.000 0.488 56 G N 0.293 109.055 108.800 -0.063 0.000 2.422 56 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 56 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 56 G C 1.213 176.042 174.900 -0.119 0.000 1.140 56 G CA 1.153 46.259 45.100 0.010 0.000 0.775 56 G HN 1.036 nan 8.290 nan 0.000 0.545 57 H N -0.918 117.862 119.070 -0.485 0.000 2.524 57 H HA 0.030 4.585 4.556 -0.000 0.000 0.282 57 H C 2.041 177.182 175.328 -0.311 0.000 1.016 57 H CA 1.048 56.596 56.048 -0.834 0.000 1.270 57 H CB -0.611 28.132 29.762 -1.699 0.000 1.394 57 H HN 0.314 nan 8.280 nan 0.000 0.568 58 c N 1.588 119.923 118.600 -0.442 0.000 2.544 58 c HA 0.009 4.579 4.570 -0.000 0.000 0.280 58 c C 1.849 176.020 174.090 0.134 0.000 1.295 58 c CA 0.773 57.020 56.329 -0.135 0.000 1.702 58 c CB -0.392 41.965 42.510 -0.255 0.000 2.090 58 c HN 0.751 nan 8.230 nan 0.000 0.493 63 I N 0.030 120.694 120.570 0.156 0.000 2.163 63 I HA -0.156 4.014 4.170 -0.000 0.000 0.243 63 I C 1.292 177.433 176.117 0.039 0.000 1.085 63 I CA 1.522 62.875 61.300 0.089 0.000 1.347 63 I CB -0.033 38.005 38.000 0.064 0.000 1.044 63 I HN 0.182 nan 8.210 nan 0.000 0.408 64 S N -1.574 114.175 115.700 0.082 0.000 3.813 64 S HA 0.212 4.681 4.470 -0.000 0.000 0.309 64 S C -0.535 174.152 174.600 0.144 0.000 1.136 64 S CA 0.027 58.221 58.200 -0.009 0.000 1.190 64 S CB 0.513 63.547 63.200 -0.277 0.000 1.582 64 S HN 0.199 nan 8.310 nan 0.000 0.647 65 S N 0.491 116.163 115.700 -0.047 0.000 4.678 65 S HA -0.155 4.315 4.470 -0.000 0.000 0.562 65 S C -0.914 173.471 174.600 -0.359 0.000 0.956 65 S CA 1.212 59.359 58.200 -0.088 0.000 1.106 65 S CB -0.904 62.235 63.200 -0.101 0.000 1.970 65 S HN 0.397 nan 8.310 nan 0.000 0.358 85 I N 0.321 120.963 120.570 0.121 0.000 3.860 85 I HA 0.735 4.905 4.170 -0.000 0.000 0.319 85 I C 1.010 177.134 176.117 0.012 0.000 1.279 85 I CA 0.358 61.688 61.300 0.051 0.000 1.220 85 I CB 0.518 38.497 38.000 -0.035 0.000 1.027 85 I HN 0.655 nan 8.210 nan 0.000 0.428 86 G N 0.533 109.368 108.800 0.059 0.000 2.368 86 G HA2 0.213 4.172 3.960 -0.000 0.000 0.269 86 G HA3 0.213 4.172 3.960 -0.000 0.000 0.269 86 G C -1.195 173.757 174.900 0.087 0.000 1.291 86 G CA -0.382 44.733 45.100 0.025 0.000 0.903 86 G HN 0.005 nan 8.290 nan 0.000 0.483 87 T N 0.853 115.431 114.554 0.041 0.000 2.824 87 T HA 0.575 4.925 4.350 -0.000 0.000 0.280 87 T C 0.452 175.187 174.700 0.058 0.000 0.995 87 T CA -0.504 61.644 62.100 0.080 0.000 1.009 87 T CB 1.597 70.490 68.868 0.041 0.000 0.955 87 T HN 0.673 nan 8.240 nan 0.000 0.452 88 R N 1.819 122.395 120.500 0.127 0.000 2.489 88 R HA 0.143 4.482 4.340 -0.000 0.000 0.287 88 R C 0.783 177.098 176.300 0.024 0.000 1.053 88 R CA 0.393 56.525 56.100 0.053 0.000 1.036 88 R CB 0.238 30.627 30.300 0.148 0.000 0.966 88 R HN 0.860 nan 8.270 nan 0.000 0.432 89 T N 0.144 114.683 114.554 -0.025 0.000 3.043 89 T HA 0.339 4.688 4.350 -0.000 0.000 0.272 89 T C 0.323 174.969 174.700 -0.089 0.000 0.990 89 T CA 0.023 62.108 62.100 -0.025 0.000 0.897 89 T CB 0.880 69.761 68.868 0.022 0.000 1.111 89 T HN 0.620 nan 8.240 nan 0.000 0.529 90 G N -0.471 108.256 108.800 -0.122 0.000 2.655 90 G HA2 0.526 4.486 3.960 -0.000 0.000 0.296 90 G HA3 0.526 4.486 3.960 -0.000 0.000 0.296 90 G C -1.473 173.467 174.900 0.066 0.000 1.485 90 G CA -0.219 44.836 45.100 -0.074 0.000 0.869 90 G HN 0.277 nan 8.290 nan 0.000 0.540 100 N N -0.460 118.065 118.700 -0.292 0.000 2.923 100 N HA -0.173 4.567 4.740 -0.000 0.000 0.223 100 N C -0.213 175.281 175.510 -0.025 0.000 0.164 100 N CA 2.495 55.522 53.050 -0.038 0.000 4.005 100 N CB -1.853 36.647 38.487 0.021 0.000 0.970 100 N HN 0.683 nan 8.380 nan 0.000 0.228 101 N N 0.017 118.665 118.700 -0.087 0.000 2.491 101 N HA 0.429 5.169 4.740 -0.000 0.000 0.279 101 N C -1.231 174.283 175.510 0.007 0.000 1.236 101 N CA -0.223 52.758 53.050 -0.115 0.000 0.982 101 N CB 0.709 38.899 38.487 -0.494 0.000 1.194 101 N HN 0.387 nan 8.380 nan 0.000 0.582 102 D N 0.218 120.660 120.400 0.069 0.000 2.735 102 D HA 0.179 4.819 4.640 -0.000 0.000 0.291 102 D C -1.760 174.665 176.300 0.208 0.000 1.205 102 D CA -0.226 53.943 54.000 0.281 0.000 0.777 102 D CB -0.057 41.009 40.800 0.443 0.000 1.234 102 D HN 0.556 nan 8.370 nan 0.000 0.520 103 Y N -1.398 119.026 120.300 0.207 0.000 2.588 103 Y HA 0.858 5.409 4.550 0.002 0.000 0.343 103 Y C -0.181 175.826 175.900 0.178 0.000 1.065 103 Y CA -1.338 56.859 58.100 0.163 0.000 1.038 103 Y CB 1.552 40.119 38.460 0.178 0.000 1.297 103 Y HN 0.029 nan 8.280 nan 0.000 0.467 104 G N 1.079 110.120 108.800 0.401 0.000 2.677 104 G HA2 0.604 4.563 3.960 -0.000 0.000 0.291 104 G HA3 0.604 4.563 3.960 -0.000 0.000 0.291 104 G C -2.516 172.410 174.900 0.043 0.000 1.435 104 G CA -0.961 44.271 45.100 0.221 0.000 0.826 104 G HN 0.991 nan 8.290 nan 0.000 0.491 105 I N -0.321 120.150 120.570 -0.164 0.000 2.769 105 I HA 0.721 4.891 4.170 -0.000 0.000 0.298 105 I C -1.397 174.595 176.117 -0.208 0.000 1.128 105 I CA -1.402 59.750 61.300 -0.248 0.000 1.031 105 I CB 2.204 39.874 38.000 -0.551 0.000 1.235 105 I HN 0.413 nan 8.210 nan 0.000 0.423 106 I N 6.216 126.686 120.570 -0.167 0.000 2.498 106 I HA 0.458 4.627 4.170 -0.000 0.000 0.290 106 I C -0.407 175.627 176.117 -0.138 0.000 1.032 106 I CA -0.675 60.521 61.300 -0.174 0.000 1.073 106 I CB 1.941 39.743 38.000 -0.331 0.000 1.251 106 I HN 0.512 nan 8.210 nan 0.000 0.426 107 R N 5.212 125.625 120.500 -0.144 0.000 2.265 107 R HA 0.276 4.615 4.340 -0.000 0.000 0.314 107 R C -0.363 175.779 176.300 -0.264 0.000 1.053 107 R CA -0.504 55.351 56.100 -0.409 0.000 0.931 107 R CB 0.571 30.649 30.300 -0.371 0.000 1.024 107 R HN 0.572 nan 8.270 nan 0.000 0.457 108 H N 2.455 121.393 119.070 -0.220 0.000 2.886 108 H HA -0.020 4.536 4.556 -0.001 0.000 0.329 108 H C 0.738 176.011 175.328 -0.092 0.000 1.044 108 H CA 0.366 56.347 56.048 -0.112 0.000 1.456 108 H CB 1.571 31.278 29.762 -0.091 0.000 1.464 108 H HN 0.697 nan 8.280 nan 0.000 0.573 109 S N 2.261 118.001 115.700 0.067 0.000 2.402 109 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 109 S C 1.014 175.638 174.600 0.039 0.000 1.021 109 S CA 0.778 59.001 58.200 0.037 0.000 0.974 109 S CB 0.006 63.226 63.200 0.034 0.000 0.800 109 S HN 0.575 nan 8.310 nan 0.000 0.484 110 N N 0.726 119.469 118.700 0.072 0.000 2.623 110 N HA 0.307 5.046 4.740 -0.000 0.000 0.256 110 N C -2.413 173.072 175.510 -0.042 0.000 1.045 110 N CA -2.258 50.803 53.050 0.018 0.000 0.863 110 N CB 1.492 39.989 38.487 0.017 0.000 1.182 110 N HN -0.147 nan 8.380 nan 0.000 0.523 111 P HA -0.073 nan 4.420 nan 0.000 0.221 111 P C 0.804 178.003 177.300 -0.168 0.000 1.145 111 P CA 0.765 63.789 63.100 -0.126 0.000 0.795 111 P CB 0.209 31.868 31.700 -0.069 0.000 0.775 112 A N 0.070 122.819 122.820 -0.119 0.000 2.121 112 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 112 A C 2.192 179.690 177.584 -0.144 0.000 1.154 112 A CA 1.375 53.346 52.037 -0.110 0.000 0.679 112 A CB -1.131 17.826 19.000 -0.071 0.000 0.795 112 A HN 0.226 nan 8.150 nan 0.000 0.458 113 A N -0.618 122.087 122.820 -0.193 0.000 2.208 113 A HA 0.529 4.849 4.320 -0.000 0.000 0.209 113 A C 1.382 178.776 177.584 -0.317 0.000 1.161 113 A CA 0.645 52.568 52.037 -0.190 0.000 0.782 113 A CB -0.522 18.432 19.000 -0.077 0.000 0.816 113 A HN 0.903 nan 8.150 nan 0.000 0.477 114 A N 1.111 123.642 122.820 -0.481 0.000 2.906 114 A HA 0.354 4.674 4.320 -0.000 0.000 0.289 114 A C -0.292 177.199 177.584 -0.156 0.000 1.675 114 A CA -0.253 51.533 52.037 -0.418 0.000 1.372 114 A CB -0.623 18.112 19.000 -0.442 0.000 1.091 114 A HN 0.240 nan 8.150 nan 0.000 0.579 115 D N 2.536 122.879 120.400 -0.096 0.000 2.336 115 D HA 0.269 4.909 4.640 -0.000 0.000 0.249 115 D C 1.102 177.397 176.300 -0.009 0.000 1.213 115 D CA 0.269 54.230 54.000 -0.065 0.000 0.870 115 D CB 0.921 41.678 40.800 -0.072 0.000 1.076 115 D HN 0.352 nan 8.370 nan 0.000 0.483 116 G N 4.391 113.186 108.800 -0.008 0.000 3.392 116 G HA2 0.097 4.057 3.960 -0.000 0.000 0.247 116 G HA3 0.097 4.057 3.960 -0.000 0.000 0.247 116 G C 0.385 175.312 174.900 0.045 0.000 1.161 116 G CA -0.207 44.913 45.100 0.033 0.000 1.739 116 G HN 0.398 nan 8.290 nan 0.000 0.619 117 R N -1.512 119.024 120.500 0.061 0.000 2.831 117 R HA 0.612 4.952 4.340 -0.000 0.000 0.266 117 R C -1.559 174.794 176.300 0.089 0.000 1.051 117 R CA -0.910 55.237 56.100 0.078 0.000 0.943 117 R CB 1.929 32.290 30.300 0.102 0.000 1.228 117 R HN 0.000 nan 8.270 nan 0.000 0.467 118 V N 1.444 121.368 119.914 0.016 0.000 2.495 118 V HA 0.258 4.378 4.120 -0.000 0.000 0.298 118 V C -1.031 175.073 176.094 0.016 0.000 1.031 118 V CA -0.824 61.402 62.300 -0.124 0.000 0.871 118 V CB 1.392 32.853 31.823 -0.603 0.000 0.988 118 V HN 0.547 nan 8.190 nan 0.000 0.432 119 Y N 3.311 123.537 120.300 -0.124 0.000 2.346 119 Y HA 0.407 4.956 4.550 -0.001 0.000 0.330 119 Y C 1.094 176.855 175.900 -0.233 0.000 1.178 119 Y CA 0.308 58.201 58.100 -0.346 0.000 1.331 119 Y CB 0.943 39.211 38.460 -0.319 0.000 1.253 119 Y HN 0.847 nan 8.280 nan 0.000 0.529 120 S N 2.547 118.245 115.700 -0.004 0.000 3.502 120 S HA -0.238 4.231 4.470 -0.000 0.000 0.390 120 S C -1.249 173.286 174.600 -0.109 0.000 1.749 120 S CA 1.040 59.278 58.200 0.064 0.000 1.514 120 S CB -0.370 62.849 63.200 0.032 0.000 0.513 120 S HN 0.646 nan 8.310 nan 0.000 0.501 121 Y N -0.204 120.142 120.300 0.076 0.000 2.545 121 Y HA 0.516 5.065 4.550 -0.002 0.000 0.348 121 Y C 0.061 175.969 175.900 0.013 0.000 1.002 121 Y CA -0.871 57.267 58.100 0.063 0.000 1.039 121 Y CB 1.560 40.077 38.460 0.095 0.000 1.271 121 Y HN 0.598 nan 8.280 nan 0.000 0.467 122 Q N 1.776 121.644 119.800 0.114 0.000 2.290 122 Q HA 0.291 4.631 4.340 -0.000 0.000 0.259 122 Q C -1.364 174.659 176.000 0.039 0.000 0.941 122 Q CA -0.558 55.275 55.803 0.051 0.000 0.912 122 Q CB 1.240 29.965 28.738 -0.021 0.000 1.244 122 Q HN 0.546 nan 8.270 nan 0.000 0.441 123 D N 3.352 123.785 120.400 0.055 0.000 2.350 123 D HA 0.202 4.842 4.640 -0.000 0.000 0.249 123 D C -0.583 175.734 176.300 0.028 0.000 1.119 123 D CA -0.152 53.870 54.000 0.037 0.000 0.886 123 D CB 0.593 41.412 40.800 0.032 0.000 1.195 123 D HN 0.507 nan 8.370 nan 0.000 0.437 124 I N 2.913 123.498 120.570 0.025 0.000 2.412 124 I HA 0.160 4.329 4.170 -0.000 0.000 0.296 124 I C 1.442 177.562 176.117 0.005 0.000 0.987 124 I CA -0.216 61.096 61.300 0.020 0.000 1.180 124 I CB 1.247 39.274 38.000 0.044 0.000 1.340 124 I HN 0.609 nan 8.210 nan 0.000 0.455 125 T N 0.332 114.883 114.554 -0.005 0.000 2.980 125 T HA 0.152 4.502 4.350 -0.000 0.000 0.252 125 T C 0.699 175.382 174.700 -0.028 0.000 0.962 125 T CA 0.114 62.208 62.100 -0.010 0.000 0.932 125 T CB 0.656 69.526 68.868 0.003 0.000 1.188 125 T HN 0.540 nan 8.240 nan 0.000 0.500 126 T N 0.596 115.124 114.554 -0.044 0.000 2.778 126 T HA 0.751 5.101 4.350 -0.000 0.000 0.293 126 T C -1.850 172.785 174.700 -0.109 0.000 1.144 126 T CA -0.127 61.938 62.100 -0.059 0.000 1.010 126 T CB 1.546 70.397 68.868 -0.027 0.000 1.325 126 T HN 0.584 nan 8.240 nan 0.000 0.515 127 A N 0.219 122.978 122.820 -0.103 0.000 2.355 127 A HA 0.948 5.267 4.320 -0.000 0.000 0.324 127 A C 0.175 177.720 177.584 -0.064 0.000 1.117 127 A CA -0.078 51.878 52.037 -0.134 0.000 0.785 127 A CB 1.351 20.261 19.000 -0.150 0.000 1.254 127 A HN 1.199 nan 8.150 nan 0.000 0.453 128 G N 0.376 109.150 108.800 -0.043 0.000 2.788 128 G HA2 0.544 4.503 3.960 -0.000 0.000 0.293 128 G HA3 0.544 4.503 3.960 -0.000 0.000 0.293 128 G C -1.515 173.398 174.900 0.023 0.000 1.392 128 G CA -0.722 44.381 45.100 0.005 0.000 0.810 128 G HN 0.620 nan 8.290 nan 0.000 0.508 129 N N 0.167 118.901 118.700 0.057 0.000 2.399 129 N HA 0.581 5.320 4.740 -0.000 0.000 0.295 129 N C 0.191 175.762 175.510 0.103 0.000 1.048 129 N CA -0.189 52.904 53.050 0.072 0.000 0.886 129 N CB 2.097 40.630 38.487 0.077 0.000 1.185 129 N HN 0.749 nan 8.380 nan 0.000 0.487 130 A N 1.569 124.423 122.820 0.057 0.000 2.332 130 A HA 0.610 4.929 4.320 -0.000 0.000 0.258 130 A C -0.512 177.128 177.584 0.094 0.000 1.087 130 A CA -0.125 51.901 52.037 -0.017 0.000 0.802 130 A CB -0.127 18.829 19.000 -0.073 0.000 1.042 130 A HN 0.638 nan 8.150 nan 0.000 0.489 131 F N -0.865 119.083 119.950 -0.004 0.000 2.588 131 F HA 0.616 5.141 4.527 -0.003 0.000 0.310 131 F C -0.592 175.205 175.800 -0.005 0.000 1.082 131 F CA -1.463 56.537 58.000 0.000 0.000 0.929 131 F CB 0.801 39.799 39.000 -0.002 0.000 1.254 131 F HN 0.284 nan 8.300 nan 0.000 0.455 132 V N 3.063 123.093 119.914 0.194 0.000 2.540 132 V HA 0.372 4.491 4.120 -0.000 0.000 0.297 132 V C 1.072 177.244 176.094 0.130 0.000 1.024 132 V CA 1.532 63.888 62.300 0.093 0.000 1.105 132 V CB 0.176 32.056 31.823 0.096 0.000 0.938 132 V HN 1.421 nan 8.190 nan 0.000 0.482 133 G N 3.379 112.186 108.800 0.011 0.000 2.194 133 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.236 133 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.236 133 G C 0.305 175.160 174.900 -0.075 0.000 0.987 133 G CA 0.301 45.413 45.100 0.021 0.000 0.635 133 G HN 0.772 nan 8.290 nan 0.000 0.520 134 Q N 0.889 120.467 119.800 -0.371 0.000 2.337 134 Q HA 0.589 4.929 4.340 -0.000 0.000 0.270 134 Q C 0.680 176.477 176.000 -0.338 0.000 1.002 134 Q CA 0.230 55.666 55.803 -0.612 0.000 0.888 134 Q CB 0.654 28.585 28.738 -1.344 0.000 1.222 134 Q HN 0.963 nan 8.270 nan 0.000 0.400 135 A N 4.108 126.791 122.820 -0.228 0.000 2.451 135 A HA 0.444 4.764 4.320 -0.000 0.000 0.266 135 A C -0.321 177.119 177.584 -0.239 0.000 1.119 135 A CA -0.280 51.650 52.037 -0.178 0.000 0.786 135 A CB -0.138 18.797 19.000 -0.108 0.000 1.061 135 A HN 0.631 nan 8.150 nan 0.000 0.503 136 V N 0.637 120.392 119.914 -0.266 0.000 3.141 136 V HA 0.784 4.903 4.120 -0.000 0.000 0.312 136 V C -0.672 175.183 176.094 -0.397 0.000 1.157 136 V CA -0.896 61.193 62.300 -0.351 0.000 1.041 136 V CB 1.562 33.168 31.823 -0.363 0.000 1.071 136 V HN 0.881 nan 8.190 nan 0.000 0.441 137 Q N 0.725 120.157 119.800 -0.615 0.000 2.423 137 Q HA 0.668 5.008 4.340 -0.000 0.000 0.278 137 Q C -1.201 174.475 176.000 -0.540 0.000 1.097 137 Q CA -0.823 54.600 55.803 -0.634 0.000 0.809 137 Q CB 3.269 31.488 28.738 -0.865 0.000 1.391 137 Q HN 0.810 nan 8.270 nan 0.000 0.428 138 R N 0.656 121.043 120.500 -0.187 0.000 2.621 138 R HA 0.582 4.922 4.340 -0.000 0.000 0.284 138 R C -1.635 174.756 176.300 0.151 0.000 0.998 138 R CA -0.252 55.876 56.100 0.045 0.000 0.895 138 R CB 2.155 32.499 30.300 0.074 0.000 1.195 138 R HN 0.595 nan 8.270 nan 0.000 0.450 139 S N 1.741 117.572 115.700 0.219 0.000 2.500 139 S HA 0.858 5.327 4.470 -0.000 0.000 0.301 139 S C -1.007 173.638 174.600 0.076 0.000 1.092 139 S CA -0.304 57.975 58.200 0.132 0.000 1.030 139 S CB 1.713 64.986 63.200 0.121 0.000 1.031 139 S HN 0.853 nan 8.310 nan 0.000 0.483 140 G N 1.008 109.840 108.800 0.053 0.000 2.673 140 G HA2 0.413 4.373 3.960 -0.000 0.000 0.292 140 G HA3 0.413 4.373 3.960 -0.000 0.000 0.292 140 G C 0.322 175.246 174.900 0.040 0.000 1.450 140 G CA -0.056 45.069 45.100 0.041 0.000 0.837 140 G HN 0.997 nan 8.290 nan 0.000 0.505 141 S N -0.815 114.907 115.700 0.036 0.000 2.561 141 S HA 0.017 4.487 4.470 -0.000 0.000 0.225 141 S C 1.583 176.203 174.600 0.033 0.000 0.977 141 S CA 1.752 59.976 58.200 0.041 0.000 0.926 141 S CB 0.092 63.315 63.200 0.039 0.000 0.769 141 S HN 0.447 nan 8.310 nan 0.000 0.533 142 T N 2.065 116.636 114.554 0.027 0.000 2.988 142 T HA 0.136 4.486 4.350 -0.000 0.000 0.240 142 T C 1.151 175.863 174.700 0.019 0.000 1.014 142 T CA 1.193 63.306 62.100 0.021 0.000 1.155 142 T CB -0.165 68.713 68.868 0.017 0.000 0.872 142 T HN 0.766 nan 8.240 nan 0.000 0.440 157 L N 1.384 122.588 121.223 -0.032 0.000 2.295 157 L HA 0.912 5.251 4.340 -0.000 0.000 0.285 157 L C -0.297 176.560 176.870 -0.021 0.000 1.035 157 L CA -0.607 54.224 54.840 -0.015 0.000 0.806 157 L CB 1.265 43.300 42.059 -0.040 0.000 1.214 157 L HN 0.513 nan 8.230 nan 0.000 0.426 158 R N 2.514 123.000 120.500 -0.022 0.000 2.740 158 R HA 0.670 5.010 4.340 -0.000 0.000 0.273 158 R C -1.119 175.134 176.300 -0.077 0.000 0.998 158 R CA -0.658 55.419 56.100 -0.037 0.000 0.900 158 R CB 1.910 32.200 30.300 -0.017 0.000 1.223 158 R HN 0.779 nan 8.270 nan 0.000 0.466 159 S N -0.808 114.842 115.700 -0.084 0.000 2.634 159 S HA 0.954 5.424 4.470 -0.000 0.000 0.296 159 S C -0.010 174.526 174.600 -0.106 0.000 1.104 159 S CA 0.010 58.136 58.200 -0.124 0.000 0.920 159 S CB 2.797 65.925 63.200 -0.120 0.000 1.111 159 S HN 0.865 nan 8.310 nan 0.000 0.493 160 G N 0.471 109.192 108.800 -0.131 0.000 2.393 160 G HA2 0.576 4.536 3.960 -0.000 0.000 0.264 160 G HA3 0.576 4.536 3.960 -0.000 0.000 0.264 160 G C -0.924 173.894 174.900 -0.136 0.000 1.221 160 G CA -0.010 45.023 45.100 -0.111 0.000 0.912 160 G HN 1.953 nan 8.290 nan 0.000 0.483 161 S N -1.514 114.110 115.700 -0.126 0.000 2.579 161 S HA 0.685 5.155 4.470 -0.000 0.000 0.272 161 S C -0.843 173.672 174.600 -0.141 0.000 1.141 161 S CA -0.533 57.580 58.200 -0.145 0.000 0.843 161 S CB 1.596 64.732 63.200 -0.107 0.000 1.122 161 S HN 1.248 nan 8.310 nan 0.000 0.468 162 V N 2.687 122.498 119.914 -0.171 0.000 2.555 162 V HA 0.335 4.455 4.120 -0.000 0.000 0.286 162 V C 1.577 177.627 176.094 -0.074 0.000 1.044 162 V CA 0.558 62.775 62.300 -0.138 0.000 1.026 162 V CB 0.682 32.394 31.823 -0.185 0.000 0.981 162 V HN 1.183 nan 8.190 nan 0.000 0.480 163 T N 0.347 114.875 114.554 -0.043 0.000 3.010 163 T HA 0.483 4.833 4.350 -0.000 0.000 0.257 163 T C 0.544 175.257 174.700 0.021 0.000 1.020 163 T CA 0.384 62.477 62.100 -0.012 0.000 0.938 163 T CB 0.569 69.424 68.868 -0.021 0.000 1.049 163 T HN 1.062 nan 8.240 nan 0.000 0.522 164 G N 0.464 109.287 108.800 0.038 0.000 2.579 164 G HA2 0.579 4.538 3.960 -0.000 0.000 0.292 164 G HA3 0.579 4.538 3.960 -0.000 0.000 0.292 164 G C -2.115 172.842 174.900 0.095 0.000 1.484 164 G CA -0.952 44.192 45.100 0.074 0.000 0.813 164 G HN 0.293 nan 8.290 nan 0.000 0.515 165 L N -0.256 121.027 121.223 0.100 0.000 2.309 165 L HA 0.535 4.874 4.340 -0.000 0.000 0.261 165 L C 0.851 177.788 176.870 0.113 0.000 1.021 165 L CA -0.930 53.976 54.840 0.109 0.000 0.823 165 L CB 2.141 44.255 42.059 0.092 0.000 1.366 165 L HN 0.901 nan 8.230 nan 0.000 0.423 166 N N 0.717 119.488 118.700 0.119 0.000 2.716 166 N HA -0.191 4.548 4.740 -0.000 0.000 0.250 166 N C -0.382 175.191 175.510 0.105 0.000 1.033 166 N CA 0.491 53.606 53.050 0.109 0.000 0.727 166 N CB -0.060 38.478 38.487 0.084 0.000 0.950 166 N HN 0.729 nan 8.380 nan 0.000 0.541 167 A N 0.260 123.153 122.820 0.121 0.000 2.354 167 A HA 0.472 4.792 4.320 -0.000 0.000 0.269 167 A C 0.478 178.041 177.584 -0.034 0.000 1.109 167 A CA 0.076 52.158 52.037 0.076 0.000 0.800 167 A CB 0.720 19.831 19.000 0.186 0.000 1.045 167 A HN 0.301 nan 8.150 nan 0.000 0.489 168 T N 1.944 116.444 114.554 -0.090 0.000 2.771 168 T HA 0.499 4.849 4.350 -0.000 0.000 0.291 168 T C -0.379 174.067 174.700 -0.424 0.000 0.954 168 T CA -0.134 61.848 62.100 -0.198 0.000 1.045 168 T CB 0.687 69.526 68.868 -0.048 0.000 0.917 168 T HN 0.453 nan 8.240 nan 0.000 0.484 169 V N 4.449 123.984 119.914 -0.631 0.000 2.483 169 V HA 0.424 4.544 4.120 -0.000 0.000 0.297 169 V C -0.068 175.528 176.094 -0.829 0.000 1.027 169 V CA -1.161 60.631 62.300 -0.847 0.000 0.855 169 V CB 1.669 32.759 31.823 -1.221 0.000 0.995 169 V HN 0.749 nan 8.190 nan 0.000 0.424 170 N N 3.239 121.584 118.700 -0.592 0.000 2.426 170 N HA 0.295 5.035 4.740 -0.000 0.000 0.257 170 N C -0.300 175.021 175.510 -0.315 0.000 1.002 170 N CA -0.230 52.573 53.050 -0.411 0.000 0.942 170 N CB 0.781 39.125 38.487 -0.238 0.000 1.112 170 N HN 0.691 nan 8.380 nan 0.000 0.499 171 Y N 2.665 122.882 120.300 -0.138 0.000 2.583 171 Y HA 0.182 4.731 4.550 -0.001 0.000 0.294 171 Y C 1.868 177.734 175.900 -0.057 0.000 1.170 171 Y CA -0.192 57.859 58.100 -0.082 0.000 1.265 171 Y CB 0.154 38.592 38.460 -0.038 0.000 1.119 171 Y HN 0.793 nan 8.280 nan 0.000 0.522 172 G N 1.163 109.995 108.800 0.052 0.000 2.596 172 G HA2 -0.476 3.483 3.960 -0.000 0.000 0.304 172 G HA3 -0.476 3.483 3.960 -0.000 0.000 0.304 172 G C 1.427 176.345 174.900 0.029 0.000 1.189 172 G CA 0.948 46.065 45.100 0.027 0.000 0.986 172 G HN 0.486 nan 8.290 nan 0.000 0.548 173 S N -0.484 115.236 115.700 0.033 0.000 2.419 173 S HA -0.010 4.460 4.470 -0.000 0.000 0.235 173 S C 2.234 176.863 174.600 0.048 0.000 1.019 173 S CA 2.234 60.452 58.200 0.030 0.000 0.982 173 S CB -0.254 62.960 63.200 0.024 0.000 0.789 173 S HN 0.986 nan 8.310 nan 0.000 0.490 174 S N 0.960 116.712 115.700 0.086 0.000 2.527 174 S HA 0.481 4.951 4.470 -0.000 0.000 0.222 174 S C 1.111 175.758 174.600 0.078 0.000 0.985 174 S CA 0.391 58.684 58.200 0.154 0.000 0.921 174 S CB -0.375 62.959 63.200 0.224 0.000 0.772 174 S HN 1.145 nan 8.310 nan 0.000 0.529 175 G N 0.818 109.625 108.800 0.011 0.000 2.498 175 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.651 175 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.651 175 G C -1.045 173.741 174.900 -0.189 0.000 1.284 175 G CA -0.891 44.133 45.100 -0.128 0.000 0.950 175 G HN 0.245 nan 8.290 nan 0.000 0.511 176 I N 0.401 120.779 120.570 -0.320 0.000 2.441 176 I HA 0.612 4.782 4.170 -0.000 0.000 0.295 176 I C 0.682 176.402 176.117 -0.662 0.000 0.994 176 I CA -1.259 59.733 61.300 -0.513 0.000 1.144 176 I CB 1.777 39.472 38.000 -0.508 0.000 1.314 176 I HN 0.783 nan 8.210 nan 0.000 0.445 177 V N 2.961 122.435 119.914 -0.734 0.000 2.715 177 V HA 0.610 4.730 4.120 -0.000 0.000 0.310 177 V C -1.276 174.391 176.094 -0.712 0.000 1.054 177 V CA -0.647 61.318 62.300 -0.558 0.000 0.928 177 V CB 1.593 33.290 31.823 -0.209 0.000 1.007 177 V HN 0.575 nan 8.190 nan 0.000 0.437 178 Y N 1.259 121.497 120.300 -0.103 0.000 2.562 178 Y HA 0.760 5.309 4.550 -0.001 0.000 0.343 178 Y C 1.196 177.089 175.900 -0.011 0.000 1.025 178 Y CA -0.107 57.950 58.100 -0.071 0.000 1.082 178 Y CB 2.186 40.612 38.460 -0.056 0.000 1.264 178 Y HN 1.204 nan 8.280 nan 0.000 0.478 179 G N 1.713 110.623 108.800 0.184 0.000 2.221 179 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.265 179 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.265 179 G C -0.400 174.589 174.900 0.149 0.000 1.041 179 G CA -0.362 44.826 45.100 0.147 0.000 0.807 179 G HN 0.287 nan 8.290 nan 0.000 0.502 180 M N -0.199 119.486 119.600 0.142 0.000 2.274 180 M HA 0.480 4.960 4.480 -0.000 0.000 0.344 180 M C 1.057 177.518 176.300 0.269 0.000 1.161 180 M CA -0.891 54.538 55.300 0.215 0.000 1.126 180 M CB 0.818 33.547 32.600 0.215 0.000 1.522 180 M HN 0.087 nan 8.290 nan 0.000 0.461 181 I N 1.732 122.483 120.570 0.301 0.000 2.529 181 I HA 0.077 4.246 4.170 -0.000 0.000 0.284 181 I C 0.514 176.831 176.117 0.333 0.000 1.082 181 I CA -0.004 61.453 61.300 0.262 0.000 1.406 181 I CB 0.543 38.673 38.000 0.215 0.000 1.405 181 I HN 0.630 nan 8.210 nan 0.000 0.548 182 Q N 5.500 125.421 119.800 0.202 0.000 2.312 182 Q HA 0.570 4.910 4.340 -0.000 0.000 0.263 182 Q C -0.769 175.214 176.000 -0.028 0.000 0.995 182 Q CA -0.616 55.217 55.803 0.050 0.000 0.853 182 Q CB 1.890 30.696 28.738 0.112 0.000 1.300 182 Q HN 0.789 nan 8.270 nan 0.000 0.448 183 T N 0.233 114.731 114.554 -0.093 0.000 2.865 183 T HA 0.549 4.899 4.350 -0.000 0.000 0.294 183 T C -0.585 174.056 174.700 -0.099 0.000 1.119 183 T CA -0.907 61.149 62.100 -0.073 0.000 1.007 183 T CB 1.241 70.066 68.868 -0.070 0.000 1.225 183 T HN 0.783 nan 8.240 nan 0.000 0.515 191 c N 2.489 121.094 118.600 0.008 0.000 2.470 191 c HA 0.814 5.383 4.570 -0.000 0.000 0.350 191 c C -2.294 171.813 174.090 0.028 0.000 1.341 191 c CA -1.553 54.782 56.329 0.009 0.000 2.440 191 c CB 0.438 42.948 42.510 0.001 0.000 2.295 191 c HN 0.702 nan 8.230 nan 0.000 0.645 192 P HA 0.456 nan 4.420 nan 0.000 0.281 192 P C 0.841 178.147 177.300 0.010 0.000 1.252 192 P CA 1.823 64.923 63.100 -0.000 0.000 0.778 192 P CB 0.895 32.590 31.700 -0.007 0.000 0.895 193 G N 3.064 111.875 108.800 0.017 0.000 2.284 193 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 193 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 193 G C 0.943 175.854 174.900 0.018 0.000 1.009 193 G CA -0.055 45.057 45.100 0.021 0.000 0.625 193 G HN 0.449 nan 8.290 nan 0.000 0.501 194 D N 1.326 121.737 120.400 0.018 0.000 2.317 194 D HA 0.187 4.827 4.640 -0.000 0.000 0.211 194 D C 1.490 177.796 176.300 0.011 0.000 0.966 194 D CA 0.869 54.881 54.000 0.020 0.000 0.876 194 D CB -0.002 40.814 40.800 0.027 0.000 0.927 194 D HN 0.378 nan 8.370 nan 0.000 0.519 195 S N -0.913 114.790 115.700 0.004 0.000 2.558 195 S HA 0.295 4.765 4.470 -0.000 0.000 0.291 195 S C 1.543 176.095 174.600 -0.081 0.000 1.306 195 S CA 0.791 58.979 58.200 -0.020 0.000 1.056 195 S CB 0.989 64.178 63.200 -0.019 0.000 0.836 195 S HN 0.462 nan 8.310 nan 0.000 0.504 196 G N 2.025 110.779 108.800 -0.077 0.000 2.253 196 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.251 196 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.251 196 G C 0.471 175.336 174.900 -0.059 0.000 0.998 196 G CA 0.017 45.063 45.100 -0.090 0.000 0.621 196 G HN 1.133 nan 8.290 nan 0.000 0.524 197 G N 0.212 108.995 108.800 -0.028 0.000 2.667 197 G HA2 0.496 4.455 3.960 -0.000 0.000 0.250 197 G HA3 0.496 4.455 3.960 -0.000 0.000 0.250 197 G C 0.448 175.328 174.900 -0.033 0.000 1.212 197 G CA 0.766 45.841 45.100 -0.042 0.000 0.874 197 G HN 1.070 nan 8.290 nan 0.000 0.561 198 S N -0.698 114.923 115.700 -0.132 0.000 2.528 198 S HA 0.310 4.779 4.470 -0.000 0.000 0.277 198 S C -0.293 174.466 174.600 0.265 0.000 1.297 198 S CA -0.374 57.722 58.200 -0.174 0.000 1.052 198 S CB 1.425 64.372 63.200 -0.422 0.000 0.917 198 S HN 0.510 nan 8.310 nan 0.000 0.492 199 L N 4.969 126.414 121.223 0.370 0.000 2.305 199 L HA 0.785 5.124 4.340 -0.000 0.000 0.284 199 L C -0.957 176.161 176.870 0.414 0.000 1.013 199 L CA -0.412 54.528 54.840 0.168 0.000 0.819 199 L CB 0.306 42.229 42.059 -0.226 0.000 1.227 199 L HN 0.722 nan 8.230 nan 0.000 0.417 200 F N 3.023 123.008 119.950 0.059 0.000 2.711 200 F HA 0.935 5.459 4.527 -0.004 0.000 0.313 200 F C -1.080 174.714 175.800 -0.009 0.000 1.141 200 F CA -0.911 57.138 58.000 0.082 0.000 0.941 200 F CB 1.647 40.765 39.000 0.196 0.000 1.349 200 F HN 0.485 nan 8.300 nan 0.000 0.464 201 A N 2.008 124.858 122.820 0.049 0.000 2.605 201 A HA 0.732 5.052 4.320 -0.000 0.000 0.293 201 A C 0.155 177.809 177.584 0.117 0.000 1.216 201 A CA -0.203 51.803 52.037 -0.052 0.000 0.742 201 A CB 0.016 18.965 19.000 -0.086 0.000 1.170 201 A HN 2.499 nan 8.150 nan 0.000 0.443 208 T N 2.973 117.587 114.554 0.100 0.000 2.758 208 T HA 0.774 5.123 4.350 -0.000 0.000 0.285 208 T C 0.192 174.915 174.700 0.038 0.000 0.981 208 T CA 0.125 62.247 62.100 0.037 0.000 0.965 208 T CB 1.432 70.324 68.868 0.041 0.000 0.927 208 T HN 0.701 nan 8.240 nan 0.000 0.448 209 A N 3.415 126.146 122.820 -0.148 0.000 2.401 209 A HA 0.607 4.927 4.320 -0.000 0.000 0.259 209 A C 0.717 178.196 177.584 -0.174 0.000 1.103 209 A CA -0.356 51.445 52.037 -0.393 0.000 0.789 209 A CB 0.040 18.294 19.000 -1.243 0.000 1.035 209 A HN 0.974 nan 8.150 nan 0.000 0.491 210 L N 1.911 123.149 121.223 0.024 0.000 2.694 210 L HA 0.433 4.773 4.340 -0.000 0.000 0.228 210 L C 1.117 178.070 176.870 0.139 0.000 1.048 210 L CA 0.581 55.452 54.840 0.051 0.000 0.887 210 L CB 0.294 42.363 42.059 0.017 0.000 1.265 210 L HN 0.820 nan 8.230 nan 0.000 0.492 211 G N -0.070 108.903 108.800 0.288 0.000 2.600 211 G HA2 0.634 4.594 3.960 -0.000 0.000 0.293 211 G HA3 0.634 4.594 3.960 -0.000 0.000 0.293 211 G C -2.028 173.156 174.900 0.473 0.000 1.408 211 G CA -0.554 44.758 45.100 0.352 0.000 0.782 211 G HN -0.114 nan 8.290 nan 0.000 0.482 212 L N 0.780 122.259 121.223 0.426 0.000 2.362 212 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 212 L C 0.252 177.309 176.870 0.312 0.000 0.998 212 L CA -0.833 54.201 54.840 0.323 0.000 0.820 212 L CB 2.212 44.416 42.059 0.243 0.000 1.270 212 L HN 0.463 nan 8.230 nan 0.000 0.415 213 T N 0.607 115.304 114.554 0.238 0.000 2.867 213 T HA 0.000 4.350 4.350 -0.000 0.000 0.297 213 T C 0.856 175.539 174.700 -0.028 0.000 0.989 213 T CA 0.260 62.330 62.100 -0.050 0.000 1.159 213 T CB 1.298 70.171 68.868 0.008 0.000 0.928 213 T HN 0.776 nan 8.240 nan 0.000 0.538 214 S N 2.071 117.727 115.700 -0.073 0.000 2.655 214 S HA 0.582 5.052 4.470 -0.000 0.000 0.231 214 S C 0.882 175.555 174.600 0.121 0.000 1.044 214 S CA 0.642 58.940 58.200 0.163 0.000 0.910 214 S CB 0.053 63.416 63.200 0.271 0.000 0.833 214 S HN 1.036 nan 8.310 nan 0.000 0.581 215 G N -1.399 107.470 108.800 0.114 0.000 2.428 215 G HA2 0.550 4.510 3.960 -0.000 0.000 0.305 215 G HA3 0.550 4.510 3.960 -0.000 0.000 0.305 215 G C -0.268 174.784 174.900 0.254 0.000 1.260 215 G CA 0.053 45.217 45.100 0.107 0.000 0.853 215 G HN 1.246 nan 8.290 nan 0.000 0.480 216 G N -1.426 107.557 108.800 0.305 0.000 2.344 216 G HA2 0.667 4.627 3.960 -0.000 0.000 0.282 216 G HA3 0.667 4.627 3.960 -0.000 0.000 0.282 216 G C -0.574 174.449 174.900 0.206 0.000 1.281 216 G CA 1.006 46.298 45.100 0.319 0.000 0.877 216 G HN 2.127 nan 8.290 nan 0.000 0.494 217 S N -1.167 114.617 115.700 0.140 0.000 2.599 217 S HA 0.963 5.433 4.470 -0.000 0.000 0.294 217 S C 0.671 175.298 174.600 0.046 0.000 1.094 217 S CA 0.602 58.858 58.200 0.093 0.000 0.931 217 S CB 1.579 64.846 63.200 0.111 0.000 1.093 217 S HN 2.910 nan 8.310 nan 0.000 0.488 218 G N 1.625 110.446 108.800 0.035 0.000 2.593 218 G HA2 0.030 3.990 3.960 -0.000 0.000 0.237 218 G HA3 0.030 3.990 3.960 -0.000 0.000 0.237 218 G C -0.642 174.266 174.900 0.014 0.000 1.312 218 G CA 0.205 45.316 45.100 0.019 0.000 0.896 218 G HN 2.027 nan 8.290 nan 0.000 0.574 219 N N -3.792 114.912 118.700 0.008 0.000 3.106 219 N HA 0.465 5.205 4.740 -0.000 0.000 0.253 219 N C 0.274 175.785 175.510 0.003 0.000 1.506 219 N CA 0.011 53.065 53.050 0.006 0.000 0.876 219 N CB 0.788 39.278 38.487 0.006 0.000 1.452 219 N HN 0.814 nan 8.380 nan 0.000 0.542 220 c N -1.082 117.519 118.600 0.003 0.000 2.539 220 c HA 0.359 4.929 4.570 -0.000 0.000 0.271 220 c C 2.414 176.504 174.090 -0.001 0.000 1.412 220 c CA 1.064 57.394 56.329 0.000 0.000 1.729 220 c CB -2.344 40.167 42.510 0.002 0.000 1.739 220 c HN 0.762 nan 8.230 nan 0.000 0.570 221 R N 0.098 120.598 120.500 -0.000 0.000 2.191 221 R HA 0.055 4.394 4.340 -0.000 0.000 0.196 221 R C 2.010 178.309 176.300 -0.001 0.000 0.991 221 R CA 1.519 57.618 56.100 -0.001 0.000 1.075 221 R CB -1.219 29.081 30.300 -0.000 0.000 1.040 221 R HN 0.575 nan 8.270 nan 0.000 0.526 222 T N -3.657 110.897 114.554 -0.000 0.000 3.022 222 T HA 0.427 4.776 4.350 -0.000 0.000 0.250 222 T C 1.215 175.914 174.700 -0.001 0.000 1.060 222 T CA 1.058 63.158 62.100 0.000 0.000 1.013 222 T CB -0.001 68.869 68.868 0.003 0.000 0.982 222 T HN 1.744 nan 8.240 nan 0.000 0.508 223 G N -0.598 108.200 108.800 -0.003 0.000 2.757 223 G HA2 0.404 4.364 3.960 -0.000 0.000 0.638 223 G HA3 0.404 4.364 3.960 -0.000 0.000 0.638 223 G C -0.069 174.829 174.900 -0.004 0.000 1.344 223 G CA -0.654 44.443 45.100 -0.006 0.000 0.855 223 G HN 1.635 nan 8.290 nan 0.000 0.537 224 G N -2.360 106.434 108.800 -0.011 0.000 2.340 224 G HA2 0.776 4.735 3.960 -0.000 0.000 0.299 224 G HA3 0.776 4.735 3.960 -0.000 0.000 0.299 224 G C -0.862 174.014 174.900 -0.039 0.000 1.291 224 G CA 0.714 45.807 45.100 -0.012 0.000 0.841 224 G HN 1.495 nan 8.290 nan 0.000 0.500 225 T N 0.840 115.357 114.554 -0.062 0.000 2.823 225 T HA 0.744 5.094 4.350 -0.000 0.000 0.279 225 T C -0.036 174.492 174.700 -0.286 0.000 0.998 225 T CA 0.026 62.020 62.100 -0.177 0.000 0.994 225 T CB 1.448 70.219 68.868 -0.162 0.000 0.960 225 T HN 1.102 nan 8.240 nan 0.000 0.448 226 T N 0.104 114.413 114.554 -0.408 0.000 2.906 226 T HA 0.797 5.147 4.350 -0.000 0.000 0.295 226 T C -1.114 173.182 174.700 -0.673 0.000 1.061 226 T CA -0.799 61.063 62.100 -0.397 0.000 1.000 226 T CB 0.991 69.779 68.868 -0.133 0.000 1.103 226 T HN 0.324 nan 8.240 nan 0.000 0.486 227 F N 0.858 120.711 119.950 -0.161 0.000 2.508 227 F HA 0.691 5.217 4.527 -0.001 0.000 0.325 227 F C -0.709 174.862 175.800 -0.381 0.000 1.090 227 F CA -1.008 56.948 58.000 -0.075 0.000 0.945 227 F CB 1.802 40.807 39.000 0.007 0.000 1.156 227 F HN 0.583 nan 8.300 nan 0.000 0.463 228 Y N 0.256 120.719 120.300 0.270 0.000 2.462 228 Y HA 0.414 4.965 4.550 0.002 0.000 0.346 228 Y C -0.430 175.604 175.900 0.224 0.000 0.976 228 Y CA -1.366 56.865 58.100 0.218 0.000 1.044 228 Y CB 1.893 40.444 38.460 0.152 0.000 1.230 228 Y HN 0.445 nan 8.280 nan 0.000 0.455 229 Q N 4.531 124.538 119.800 0.345 0.000 2.296 229 Q HA 0.340 4.680 4.340 -0.000 0.000 0.262 229 Q C -2.793 173.387 176.000 0.300 0.000 0.981 229 Q CA -2.061 53.928 55.803 0.310 0.000 0.905 229 Q CB 1.011 29.945 28.738 0.325 0.000 1.186 229 Q HN 0.212 nan 8.270 nan 0.000 0.399 230 P HA -0.089 nan 4.420 nan 0.000 0.267 230 P C 0.121 177.518 177.300 0.161 0.000 1.209 230 P CA 0.020 63.231 63.100 0.185 0.000 0.763 230 P CB 0.960 32.747 31.700 0.146 0.000 0.816 231 V N 3.711 123.707 119.914 0.136 0.000 2.515 231 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 231 V C 2.071 178.166 176.094 0.003 0.000 1.058 231 V CA 2.840 65.196 62.300 0.093 0.000 1.064 231 V CB -1.272 30.595 31.823 0.074 0.000 0.675 231 V HN 0.707 nan 8.190 nan 0.000 0.461 232 T N -2.323 112.229 114.554 -0.003 0.000 2.833 232 T HA -0.267 4.083 4.350 -0.000 0.000 0.269 232 T C 1.765 176.430 174.700 -0.058 0.000 1.054 232 T CA 1.825 63.906 62.100 -0.033 0.000 1.135 232 T CB -0.431 68.429 68.868 -0.014 0.000 0.869 232 T HN 0.687 nan 8.240 nan 0.000 0.466 233 E N 1.781 121.960 120.200 -0.035 0.000 2.072 233 E HA 0.026 4.375 4.350 -0.000 0.000 0.191 233 E C 1.996 178.408 176.600 -0.312 0.000 0.985 233 E CA 0.712 57.071 56.400 -0.069 0.000 0.801 233 E CB -0.418 29.326 29.700 0.072 0.000 0.750 233 E HN 0.631 nan 8.360 nan 0.000 0.452 234 A N 1.128 123.691 122.820 -0.428 0.000 2.142 234 A HA -0.063 4.257 4.320 -0.000 0.000 0.208 234 A C 1.622 178.932 177.584 -0.456 0.000 1.344 234 A CA 1.114 52.649 52.037 -0.837 0.000 1.045 234 A CB -1.161 17.602 19.000 -0.396 0.000 0.784 234 A HN 0.481 nan 8.150 nan 0.000 0.509 235 S N -1.082 114.518 115.700 -0.167 0.000 2.750 235 S HA -0.447 4.023 4.470 -0.000 0.000 0.353 235 S C 1.805 176.283 174.600 -0.204 0.000 1.495 235 S CA 2.441 60.559 58.200 -0.137 0.000 1.131 235 S CB -1.617 61.526 63.200 -0.095 0.000 0.845 235 S HN 1.724 nan 8.310 nan 0.000 0.482 236 A N 0.261 122.852 122.820 -0.382 0.000 1.940 236 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 236 A C 1.869 179.164 177.584 -0.481 0.000 1.176 236 A CA 1.694 53.415 52.037 -0.526 0.000 0.631 236 A CB -0.729 17.688 19.000 -0.971 0.000 0.814 236 A HN 0.847 nan 8.150 nan 0.000 0.446 237 Y N -1.346 118.878 120.300 -0.126 0.000 2.467 237 Y HA 0.412 4.961 4.550 -0.001 0.000 0.250 237 Y C 1.617 177.453 175.900 -0.106 0.000 1.155 237 Y CA -0.629 57.404 58.100 -0.113 0.000 1.249 237 Y CB -0.373 37.995 38.460 -0.154 0.000 1.146 237 Y HN 0.392 nan 8.280 nan 0.000 0.524 238 G N 0.929 109.735 108.800 0.009 0.000 2.295 238 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.287 238 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.287 238 G C 0.147 175.045 174.900 -0.004 0.000 1.055 238 G CA 0.225 45.323 45.100 -0.003 0.000 0.922 238 G HN 0.650 nan 8.290 nan 0.000 0.503 239 A N -0.485 122.333 122.820 -0.003 0.000 2.311 239 A HA 1.029 5.349 4.320 -0.000 0.000 0.334 239 A C 0.439 178.018 177.584 -0.008 0.000 1.139 239 A CA 0.405 52.438 52.037 -0.005 0.000 0.830 239 A CB 1.468 20.473 19.000 0.007 0.000 1.234 239 A HN 1.797 nan 8.150 nan 0.000 0.483 240 T N -1.280 113.274 114.554 0.001 0.000 2.893 240 T HA 0.597 4.947 4.350 -0.000 0.000 0.293 240 T C -0.085 174.615 174.700 -0.000 0.000 1.027 240 T CA -0.196 61.899 62.100 -0.008 0.000 0.988 240 T CB 0.629 69.493 68.868 -0.007 0.000 1.043 240 T HN 1.738 nan 8.240 nan 0.000 0.461 241 V N 2.234 122.133 119.914 -0.026 0.000 2.843 241 V HA 0.513 4.633 4.120 -0.000 0.000 0.305 241 V C 0.235 176.330 176.094 0.001 0.000 1.065 241 V CA -0.566 61.721 62.300 -0.021 0.000 1.116 241 V CB -0.274 31.483 31.823 -0.111 0.000 0.968 241 V HN 0.905 nan 8.190 nan 0.000 0.487 242 L N 0.000 121.242 121.223 0.031 0.000 2.949 242 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 242 L CA 0.000 54.854 54.840 0.024 0.000 0.813 242 L CB 0.000 42.078 42.059 0.031 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502