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 2sga_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 61.325 61.300 0.042 0.000 1.566 16 I CB 0.000 38.042 38.000 0.070 0.000 1.214 17 A N 4.628 127.511 122.820 0.104 0.000 2.312 17 A HA 0.897 5.217 4.320 -0.000 0.000 0.310 17 A C 0.243 177.867 177.584 0.066 0.000 1.139 17 A CA -0.150 51.966 52.037 0.132 0.000 0.886 17 A CB 0.848 20.040 19.000 0.319 0.000 1.350 17 A HN 0.986 nan 8.150 nan 0.000 0.479 18 G N -0.982 107.823 108.800 0.008 0.000 2.414 18 G HA2 0.555 4.514 3.960 -0.000 0.000 0.236 18 G HA3 0.555 4.514 3.960 -0.000 0.000 0.236 18 G C 0.733 175.587 174.900 -0.078 0.000 1.293 18 G CA 0.964 45.977 45.100 -0.145 0.000 0.869 18 G HN 2.278 nan 8.290 nan 0.000 0.556 30 A N 1.773 124.611 122.820 0.031 0.000 2.477 30 A HA 0.548 4.868 4.320 -0.000 0.000 0.246 30 A C 0.111 177.728 177.584 0.054 0.000 1.078 30 A CA 0.069 52.130 52.037 0.040 0.000 0.770 30 A CB -0.408 18.617 19.000 0.042 0.000 1.011 30 A HN 0.481 nan 8.150 nan 0.000 0.494 31 I N -0.094 120.528 120.570 0.086 0.000 2.608 31 I HA 0.853 5.023 4.170 -0.000 0.000 0.295 31 I C -0.182 176.119 176.117 0.307 0.000 1.049 31 I CA -0.502 60.898 61.300 0.167 0.000 1.063 31 I CB 2.579 40.627 38.000 0.080 0.000 1.248 31 I HN 0.631 nan 8.210 nan 0.000 0.424 32 T N 0.561 115.303 114.554 0.314 0.000 2.896 32 T HA 0.695 5.045 4.350 -0.000 0.000 0.297 32 T C -0.562 174.049 174.700 -0.147 0.000 1.108 32 T CA -0.779 61.400 62.100 0.132 0.000 1.004 32 T CB 1.977 70.862 68.868 0.028 0.000 1.159 32 T HN 0.835 nan 8.240 nan 0.000 0.499 33 T N 0.452 114.736 114.554 -0.450 0.000 3.109 33 T HA 0.609 4.959 4.350 -0.000 0.000 0.311 33 T C 0.474 174.949 174.700 -0.376 0.000 1.011 33 T CA 0.926 62.617 62.100 -0.681 0.000 1.026 33 T CB 0.121 68.135 68.868 -1.424 0.000 1.047 33 T HN 2.022 nan 8.240 nan 0.000 0.448 40 S N 0.425 116.070 115.700 -0.091 0.000 2.586 40 S HA 0.727 5.196 4.470 -0.000 0.000 0.274 40 S C -0.040 174.558 174.600 -0.003 0.000 1.281 40 S CA -0.409 57.761 58.200 -0.050 0.000 1.035 40 S CB 2.135 65.296 63.200 -0.064 0.000 0.962 40 S HN 0.476 nan 8.310 nan 0.000 0.512 41 R N 0.793 121.322 120.500 0.049 0.000 2.575 41 R HA 0.673 5.013 4.340 -0.000 0.000 0.293 41 R C -1.479 174.884 176.300 0.105 0.000 0.983 41 R CA -0.388 55.767 56.100 0.091 0.000 0.887 41 R CB 0.873 31.204 30.300 0.051 0.000 1.184 41 R HN 0.762 nan 8.270 nan 0.000 0.445 42 c N 0.489 119.170 118.600 0.136 0.000 3.256 42 c HA 0.712 5.282 4.570 -0.000 0.000 0.361 42 c C -0.543 173.555 174.090 0.013 0.000 1.665 42 c CA -0.487 55.868 56.329 0.043 0.000 1.445 42 c CB 2.403 44.900 42.510 -0.022 0.000 2.144 42 c HN 0.844 nan 8.230 nan 0.000 0.448 43 S N 0.096 115.771 115.700 -0.043 0.000 2.566 43 S HA 0.631 5.101 4.470 -0.000 0.000 0.298 43 S C -0.981 173.560 174.600 -0.098 0.000 1.083 43 S CA -0.376 57.798 58.200 -0.043 0.000 0.978 43 S CB 1.385 64.569 63.200 -0.027 0.000 1.073 43 S HN 0.598 nan 8.310 nan 0.000 0.491 44 L N 2.325 123.495 121.223 -0.089 0.000 2.397 44 L HA 0.490 4.830 4.340 -0.000 0.000 0.271 44 L C 1.241 178.003 176.870 -0.180 0.000 1.148 44 L CA 0.204 54.970 54.840 -0.124 0.000 0.825 44 L CB 0.576 42.593 42.059 -0.071 0.000 1.117 44 L HN 0.869 nan 8.230 nan 0.000 0.456 45 G N 3.891 112.570 108.800 -0.201 0.000 2.655 45 G HA2 0.088 4.048 3.960 -0.000 0.000 0.217 45 G HA3 0.088 4.048 3.960 -0.000 0.000 0.217 45 G C -0.410 174.040 174.900 -0.750 0.000 1.279 45 G CA 0.085 44.960 45.100 -0.376 0.000 0.870 45 G HN 0.441 nan 8.290 nan 0.000 0.560 46 F N -0.028 119.942 119.950 0.034 0.000 2.608 46 F HA 0.427 4.958 4.527 0.007 0.000 0.309 46 F C -0.249 175.581 175.800 0.051 0.000 1.103 46 F CA -1.221 56.801 58.000 0.036 0.000 0.954 46 F CB 1.550 40.571 39.000 0.036 0.000 1.267 46 F HN -0.045 nan 8.300 nan 0.000 0.444 47 N N 0.332 119.183 118.700 0.252 0.000 2.379 47 N HA 0.180 4.920 4.740 -0.000 0.000 0.260 47 N C 1.132 176.754 175.510 0.186 0.000 1.254 47 N CA 0.330 53.508 53.050 0.213 0.000 0.958 47 N CB 1.004 39.593 38.487 0.170 0.000 1.208 47 N HN 0.925 nan 8.380 nan 0.000 0.532 48 G N -0.563 108.268 108.800 0.051 0.000 2.708 48 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.210 48 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.210 48 G C 0.296 175.235 174.900 0.065 0.000 1.141 48 G CA 0.331 45.460 45.100 0.048 0.000 0.788 48 G HN 0.295 nan 8.290 nan 0.000 0.531 49 V N 1.276 121.256 119.914 0.110 0.000 2.383 49 V HA 0.593 4.713 4.120 -0.000 0.000 0.275 49 V C 0.662 176.876 176.094 0.200 0.000 1.036 49 V CA -1.175 61.200 62.300 0.125 0.000 0.889 49 V CB 0.928 32.856 31.823 0.175 0.000 0.985 49 V HN 0.335 nan 8.190 nan 0.000 0.459 50 A N 4.788 127.659 122.820 0.085 0.000 2.492 50 A HA 0.546 4.866 4.320 -0.000 0.000 0.254 50 A C -0.236 177.417 177.584 0.115 0.000 1.091 50 A CA 0.271 52.385 52.037 0.128 0.000 0.768 50 A CB -0.281 18.729 19.000 0.017 0.000 1.028 50 A HN 0.978 nan 8.150 nan 0.000 0.498 51 H N -0.198 118.988 119.070 0.194 0.000 2.949 51 H HA 0.761 5.316 4.556 -0.000 0.000 0.356 51 H C -0.245 175.130 175.328 0.077 0.000 1.212 51 H CA 0.222 56.319 56.048 0.080 0.000 1.136 51 H CB 1.970 31.715 29.762 -0.029 0.000 1.869 51 H HN 0.902 nan 8.280 nan 0.000 0.556 52 A N 1.388 124.225 122.820 0.028 0.000 2.356 52 A HA 0.582 4.902 4.320 -0.000 0.000 0.310 52 A C -1.487 176.075 177.584 -0.036 0.000 1.075 52 A CA -0.535 51.493 52.037 -0.015 0.000 0.746 52 A CB 0.688 19.579 19.000 -0.183 0.000 1.221 52 A HN 0.347 nan 8.150 nan 0.000 0.443 53 L N 1.256 122.500 121.223 0.035 0.000 2.357 53 L HA 0.823 5.163 4.340 -0.000 0.000 0.273 53 L C 0.833 177.684 176.870 -0.031 0.000 1.080 53 L CA 0.517 55.381 54.840 0.041 0.000 0.803 53 L CB 1.474 43.630 42.059 0.160 0.000 1.174 53 L HN 0.929 nan 8.230 nan 0.000 0.443 54 T N 1.020 115.538 114.554 -0.060 0.000 2.645 54 T HA 0.781 5.131 4.350 -0.000 0.000 0.300 54 T C -1.181 173.466 174.700 -0.088 0.000 1.210 54 T CA -0.057 61.961 62.100 -0.136 0.000 1.034 54 T CB 1.203 69.880 68.868 -0.317 0.000 1.537 54 T HN 0.736 nan 8.240 nan 0.000 0.492 55 A N 0.161 122.866 122.820 -0.191 0.000 2.371 55 A HA 0.572 4.892 4.320 -0.000 0.000 0.257 55 A C 1.559 179.004 177.584 -0.231 0.000 1.089 55 A CA 0.377 52.287 52.037 -0.211 0.000 0.794 55 A CB -0.089 18.599 19.000 -0.519 0.000 1.029 55 A HN 1.084 nan 8.150 nan 0.000 0.488 56 G N 0.546 109.303 108.800 -0.071 0.000 2.432 56 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.219 56 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.219 56 G C 1.267 176.087 174.900 -0.132 0.000 1.135 56 G CA 1.258 46.359 45.100 0.001 0.000 0.767 56 G HN 1.049 nan 8.290 nan 0.000 0.550 57 H N -0.678 118.078 119.070 -0.522 0.000 2.491 57 H HA -0.014 4.542 4.556 -0.000 0.000 0.290 57 H C 2.182 177.323 175.328 -0.313 0.000 1.050 57 H CA 1.169 56.697 56.048 -0.868 0.000 1.309 57 H CB -0.726 28.031 29.762 -1.674 0.000 1.392 57 H HN 0.331 nan 8.280 nan 0.000 0.554 58 c N 1.667 119.985 118.600 -0.470 0.000 2.543 58 c HA -0.013 4.556 4.570 -0.000 0.000 0.281 58 c C 1.929 176.103 174.090 0.139 0.000 1.276 58 c CA 0.837 57.081 56.329 -0.141 0.000 1.700 58 c CB -0.572 41.777 42.510 -0.267 0.000 2.093 58 c HN 0.767 nan 8.230 nan 0.000 0.488 63 I N 0.003 120.672 120.570 0.165 0.000 2.163 63 I HA -0.143 4.027 4.170 -0.000 0.000 0.243 63 I C 1.294 177.433 176.117 0.038 0.000 1.085 63 I CA 1.494 62.848 61.300 0.090 0.000 1.347 63 I CB -0.034 38.005 38.000 0.065 0.000 1.044 63 I HN 0.180 nan 8.210 nan 0.000 0.408 64 S N -1.612 114.135 115.700 0.077 0.000 3.813 64 S HA 0.228 4.698 4.470 -0.000 0.000 0.309 64 S C -0.532 174.145 174.600 0.128 0.000 1.136 64 S CA -0.006 58.179 58.200 -0.025 0.000 1.190 64 S CB 0.560 63.576 63.200 -0.307 0.000 1.582 64 S HN 0.176 nan 8.310 nan 0.000 0.647 65 S N 0.398 116.061 115.700 -0.062 0.000 4.675 65 S HA -0.158 4.312 4.470 -0.000 0.000 0.560 65 S C -0.986 173.399 174.600 -0.358 0.000 0.914 65 S CA 1.286 59.424 58.200 -0.104 0.000 1.180 65 S CB -0.897 62.234 63.200 -0.116 0.000 2.211 65 S HN 0.402 nan 8.310 nan 0.000 0.332 85 I N 0.606 121.251 120.570 0.125 0.000 3.419 85 I HA 0.700 4.870 4.170 -0.000 0.000 0.286 85 I C 1.036 177.167 176.117 0.024 0.000 1.268 85 I CA 0.507 61.846 61.300 0.064 0.000 1.414 85 I CB 0.317 38.311 38.000 -0.011 0.000 1.074 85 I HN 0.676 nan 8.210 nan 0.000 0.457 86 G N 0.462 109.299 108.800 0.062 0.000 2.368 86 G HA2 0.205 4.165 3.960 -0.000 0.000 0.269 86 G HA3 0.205 4.165 3.960 -0.000 0.000 0.269 86 G C -1.183 173.770 174.900 0.088 0.000 1.291 86 G CA -0.341 44.775 45.100 0.026 0.000 0.903 86 G HN 0.014 nan 8.290 nan 0.000 0.483 87 T N 0.849 115.426 114.554 0.038 0.000 2.823 87 T HA 0.573 4.923 4.350 -0.000 0.000 0.279 87 T C 0.417 175.153 174.700 0.059 0.000 0.998 87 T CA -0.508 61.639 62.100 0.079 0.000 0.994 87 T CB 1.598 70.490 68.868 0.040 0.000 0.960 87 T HN 0.674 nan 8.240 nan 0.000 0.448 88 R N 1.901 122.483 120.500 0.136 0.000 2.522 88 R HA 0.109 4.449 4.340 -0.000 0.000 0.284 88 R C 0.866 177.183 176.300 0.029 0.000 1.032 88 R CA 0.489 56.627 56.100 0.064 0.000 1.049 88 R CB 0.215 30.610 30.300 0.158 0.000 0.956 88 R HN 0.849 nan 8.270 nan 0.000 0.422 89 T N 0.282 114.823 114.554 -0.021 0.000 3.040 89 T HA 0.342 4.692 4.350 -0.000 0.000 0.266 89 T C 0.377 175.030 174.700 -0.078 0.000 1.005 89 T CA 0.044 62.132 62.100 -0.021 0.000 0.906 89 T CB 0.871 69.754 68.868 0.025 0.000 1.082 89 T HN 0.627 nan 8.240 nan 0.000 0.531 90 G N -0.554 108.182 108.800 -0.106 0.000 2.616 90 G HA2 0.515 4.475 3.960 -0.000 0.000 0.294 90 G HA3 0.515 4.475 3.960 -0.000 0.000 0.294 90 G C -1.473 173.473 174.900 0.078 0.000 1.489 90 G CA -0.172 44.906 45.100 -0.037 0.000 0.836 90 G HN 0.283 nan 8.290 nan 0.000 0.527 100 N N -0.379 118.164 118.700 -0.262 0.000 3.634 100 N HA -0.177 4.562 4.740 -0.000 0.000 0.229 100 N C -0.188 175.324 175.510 0.004 0.000 0.175 100 N CA 2.519 55.563 53.050 -0.010 0.000 3.570 100 N CB -1.805 36.700 38.487 0.030 0.000 1.183 100 N HN 0.669 nan 8.380 nan 0.000 0.257 101 N N -0.065 118.597 118.700 -0.063 0.000 2.530 101 N HA 0.438 5.178 4.740 -0.000 0.000 0.283 101 N C -1.317 174.218 175.510 0.042 0.000 1.238 101 N CA -0.203 52.803 53.050 -0.073 0.000 0.971 101 N CB 0.746 38.975 38.487 -0.431 0.000 1.195 101 N HN 0.409 nan 8.380 nan 0.000 0.583 102 D N 0.287 120.749 120.400 0.103 0.000 2.714 102 D HA 0.185 4.825 4.640 -0.000 0.000 0.264 102 D C -1.794 174.642 176.300 0.227 0.000 1.231 102 D CA -0.230 53.951 54.000 0.301 0.000 0.802 102 D CB -0.079 40.999 40.800 0.464 0.000 1.319 102 D HN 0.554 nan 8.370 nan 0.000 0.528 103 Y N -1.111 119.313 120.300 0.206 0.000 2.597 103 Y HA 0.863 5.414 4.550 0.002 0.000 0.340 103 Y C -0.197 175.807 175.900 0.174 0.000 1.097 103 Y CA -1.342 56.854 58.100 0.160 0.000 1.037 103 Y CB 1.530 40.096 38.460 0.177 0.000 1.305 103 Y HN 0.077 nan 8.280 nan 0.000 0.463 104 G N 0.956 109.996 108.800 0.400 0.000 2.623 104 G HA2 0.594 4.554 3.960 -0.000 0.000 0.290 104 G HA3 0.594 4.554 3.960 -0.000 0.000 0.290 104 G C -2.543 172.384 174.900 0.045 0.000 1.437 104 G CA -0.930 44.301 45.100 0.219 0.000 0.798 104 G HN 1.004 nan 8.290 nan 0.000 0.488 105 I N -0.238 120.240 120.570 -0.154 0.000 2.722 105 I HA 0.699 4.869 4.170 -0.000 0.000 0.295 105 I C -1.463 174.530 176.117 -0.205 0.000 1.161 105 I CA -1.302 59.851 61.300 -0.246 0.000 1.032 105 I CB 2.120 39.789 38.000 -0.552 0.000 1.244 105 I HN 0.417 nan 8.210 nan 0.000 0.421 106 I N 6.422 126.890 120.570 -0.169 0.000 2.466 106 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 106 I C -0.346 175.680 176.117 -0.151 0.000 1.026 106 I CA -0.642 60.551 61.300 -0.179 0.000 1.078 106 I CB 1.929 39.730 38.000 -0.331 0.000 1.249 106 I HN 0.509 nan 8.210 nan 0.000 0.429 107 R N 5.187 125.591 120.500 -0.161 0.000 2.298 107 R HA 0.262 4.602 4.340 -0.000 0.000 0.310 107 R C -0.344 175.790 176.300 -0.277 0.000 1.068 107 R CA -0.448 55.392 56.100 -0.433 0.000 0.957 107 R CB 0.520 30.593 30.300 -0.378 0.000 1.003 107 R HN 0.545 nan 8.270 nan 0.000 0.454 108 H N 2.449 121.388 119.070 -0.218 0.000 2.886 108 H HA -0.006 4.550 4.556 -0.001 0.000 0.329 108 H C 0.681 175.955 175.328 -0.090 0.000 1.044 108 H CA 0.362 56.344 56.048 -0.110 0.000 1.456 108 H CB 1.626 31.334 29.762 -0.090 0.000 1.464 108 H HN 0.709 nan 8.280 nan 0.000 0.573 109 S N 2.263 118.006 115.700 0.072 0.000 2.428 109 S HA -0.132 4.338 4.470 -0.000 0.000 0.230 109 S C 1.022 175.647 174.600 0.041 0.000 1.014 109 S CA 0.642 58.866 58.200 0.039 0.000 0.957 109 S CB 0.023 63.245 63.200 0.036 0.000 0.784 109 S HN 0.558 nan 8.310 nan 0.000 0.499 110 N N 0.948 119.689 118.700 0.069 0.000 2.626 110 N HA 0.320 5.060 4.740 -0.000 0.000 0.249 110 N C -2.495 172.985 175.510 -0.050 0.000 1.021 110 N CA -2.315 50.743 53.050 0.013 0.000 0.886 110 N CB 1.458 39.951 38.487 0.011 0.000 1.149 110 N HN -0.156 nan 8.380 nan 0.000 0.517 111 P HA -0.057 nan 4.420 nan 0.000 0.219 111 P C 0.789 177.987 177.300 -0.170 0.000 1.146 111 P CA 0.791 63.819 63.100 -0.121 0.000 0.808 111 P CB 0.230 31.892 31.700 -0.064 0.000 0.779 112 A N -0.017 122.731 122.820 -0.120 0.000 2.121 112 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 112 A C 2.147 179.641 177.584 -0.149 0.000 1.154 112 A CA 1.491 53.461 52.037 -0.112 0.000 0.679 112 A CB -1.203 17.753 19.000 -0.074 0.000 0.795 112 A HN 0.223 nan 8.150 nan 0.000 0.458 113 A N -0.690 122.007 122.820 -0.206 0.000 2.218 113 A HA 0.537 4.857 4.320 -0.000 0.000 0.209 113 A C 1.380 178.763 177.584 -0.335 0.000 1.168 113 A CA 0.644 52.556 52.037 -0.208 0.000 0.804 113 A CB -0.499 18.435 19.000 -0.111 0.000 0.834 113 A HN 0.910 nan 8.150 nan 0.000 0.482 114 A N 1.117 123.649 122.820 -0.480 0.000 2.990 114 A HA 0.357 4.677 4.320 -0.000 0.000 0.282 114 A C -0.286 177.210 177.584 -0.148 0.000 1.688 114 A CA -0.257 51.536 52.037 -0.407 0.000 1.391 114 A CB -0.630 18.133 19.000 -0.394 0.000 1.112 114 A HN 0.243 nan 8.150 nan 0.000 0.588 115 D N 2.471 122.815 120.400 -0.093 0.000 2.336 115 D HA 0.269 4.909 4.640 -0.000 0.000 0.249 115 D C 1.080 177.379 176.300 -0.002 0.000 1.213 115 D CA 0.241 54.205 54.000 -0.061 0.000 0.870 115 D CB 0.958 41.718 40.800 -0.067 0.000 1.076 115 D HN 0.341 nan 8.370 nan 0.000 0.483 116 G N 4.410 113.208 108.800 -0.003 0.000 3.392 116 G HA2 0.110 4.070 3.960 -0.000 0.000 0.247 116 G HA3 0.110 4.070 3.960 -0.000 0.000 0.247 116 G C 0.365 175.295 174.900 0.050 0.000 1.161 116 G CA -0.213 44.909 45.100 0.038 0.000 1.739 116 G HN 0.404 nan 8.290 nan 0.000 0.619 117 R N -1.459 119.082 120.500 0.068 0.000 2.831 117 R HA 0.601 4.941 4.340 -0.000 0.000 0.266 117 R C -1.570 174.783 176.300 0.089 0.000 1.051 117 R CA -0.911 55.239 56.100 0.083 0.000 0.943 117 R CB 1.952 32.317 30.300 0.109 0.000 1.228 117 R HN 0.003 nan 8.270 nan 0.000 0.467 118 V N 1.530 121.448 119.914 0.006 0.000 2.495 118 V HA 0.251 4.371 4.120 -0.000 0.000 0.298 118 V C -1.005 175.080 176.094 -0.015 0.000 1.031 118 V CA -0.793 61.425 62.300 -0.137 0.000 0.871 118 V CB 1.365 32.820 31.823 -0.613 0.000 0.988 118 V HN 0.542 nan 8.190 nan 0.000 0.432 119 Y N 3.453 123.663 120.300 -0.150 0.000 2.346 119 Y HA 0.383 4.933 4.550 -0.001 0.000 0.330 119 Y C 1.114 176.861 175.900 -0.255 0.000 1.178 119 Y CA 0.561 58.437 58.100 -0.374 0.000 1.331 119 Y CB 0.924 39.164 38.460 -0.366 0.000 1.253 119 Y HN 0.846 nan 8.280 nan 0.000 0.529 120 S N 2.609 118.325 115.700 0.026 0.000 3.502 120 S HA -0.242 4.228 4.470 -0.000 0.000 0.390 120 S C -1.285 173.276 174.600 -0.065 0.000 1.749 120 S CA 1.030 59.282 58.200 0.086 0.000 1.514 120 S CB -0.328 62.893 63.200 0.034 0.000 0.513 120 S HN 0.644 nan 8.310 nan 0.000 0.501 121 Y N -0.085 120.259 120.300 0.074 0.000 2.553 121 Y HA 0.503 5.052 4.550 -0.001 0.000 0.347 121 Y C 0.020 175.924 175.900 0.006 0.000 1.019 121 Y CA -0.824 57.312 58.100 0.062 0.000 1.032 121 Y CB 1.609 40.125 38.460 0.093 0.000 1.284 121 Y HN 0.604 nan 8.280 nan 0.000 0.466 122 Q N 1.924 121.786 119.800 0.104 0.000 2.314 122 Q HA 0.279 4.619 4.340 -0.000 0.000 0.259 122 Q C -1.281 174.736 176.000 0.027 0.000 0.951 122 Q CA -0.530 55.294 55.803 0.034 0.000 0.909 122 Q CB 1.069 29.770 28.738 -0.062 0.000 1.236 122 Q HN 0.533 nan 8.270 nan 0.000 0.444 123 D N 3.429 123.859 120.400 0.049 0.000 2.424 123 D HA 0.152 4.792 4.640 -0.000 0.000 0.244 123 D C -0.540 175.777 176.300 0.028 0.000 1.134 123 D CA -0.004 54.017 54.000 0.035 0.000 0.881 123 D CB 0.567 41.386 40.800 0.031 0.000 1.191 123 D HN 0.503 nan 8.370 nan 0.000 0.445 124 I N 2.792 123.379 120.570 0.028 0.000 2.441 124 I HA 0.153 4.323 4.170 -0.000 0.000 0.295 124 I C 1.428 177.550 176.117 0.009 0.000 0.994 124 I CA -0.241 61.074 61.300 0.025 0.000 1.144 124 I CB 1.312 39.345 38.000 0.055 0.000 1.314 124 I HN 0.590 nan 8.210 nan 0.000 0.445 125 T N 0.315 114.868 114.554 -0.002 0.000 2.980 125 T HA 0.160 4.510 4.350 -0.000 0.000 0.252 125 T C 0.694 175.379 174.700 -0.025 0.000 0.962 125 T CA 0.123 62.218 62.100 -0.008 0.000 0.932 125 T CB 0.684 69.555 68.868 0.004 0.000 1.188 125 T HN 0.544 nan 8.240 nan 0.000 0.500 126 T N 0.523 115.052 114.554 -0.042 0.000 2.754 126 T HA 0.743 5.093 4.350 -0.000 0.000 0.296 126 T C -1.862 172.774 174.700 -0.106 0.000 1.205 126 T CA -0.104 61.962 62.100 -0.057 0.000 1.009 126 T CB 1.517 70.369 68.868 -0.027 0.000 1.368 126 T HN 0.591 nan 8.240 nan 0.000 0.509 127 A N 0.151 122.910 122.820 -0.102 0.000 2.356 127 A HA 0.965 5.285 4.320 -0.000 0.000 0.323 127 A C 0.180 177.726 177.584 -0.063 0.000 1.119 127 A CA -0.063 51.894 52.037 -0.134 0.000 0.790 127 A CB 1.361 20.274 19.000 -0.146 0.000 1.273 127 A HN 1.223 nan 8.150 nan 0.000 0.452 128 G N 0.268 109.040 108.800 -0.047 0.000 2.788 128 G HA2 0.537 4.497 3.960 -0.000 0.000 0.293 128 G HA3 0.537 4.497 3.960 -0.000 0.000 0.293 128 G C -1.612 173.299 174.900 0.018 0.000 1.392 128 G CA -0.707 44.393 45.100 0.001 0.000 0.810 128 G HN 0.604 nan 8.290 nan 0.000 0.508 129 N N 0.206 118.938 118.700 0.052 0.000 2.399 129 N HA 0.588 5.328 4.740 -0.000 0.000 0.295 129 N C 0.249 175.817 175.510 0.097 0.000 1.048 129 N CA -0.174 52.916 53.050 0.067 0.000 0.886 129 N CB 2.050 40.580 38.487 0.072 0.000 1.185 129 N HN 0.768 nan 8.380 nan 0.000 0.487 130 A N 1.759 124.609 122.820 0.051 0.000 2.366 130 A HA 0.577 4.897 4.320 -0.000 0.000 0.249 130 A C -0.438 177.195 177.584 0.081 0.000 1.084 130 A CA -0.073 51.947 52.037 -0.028 0.000 0.794 130 A CB -0.153 18.801 19.000 -0.077 0.000 1.034 130 A HN 0.641 nan 8.150 nan 0.000 0.491 131 F N -0.794 119.154 119.950 -0.004 0.000 2.599 131 F HA 0.627 5.152 4.527 -0.003 0.000 0.311 131 F C -0.555 175.242 175.800 -0.004 0.000 1.076 131 F CA -1.476 56.524 58.000 0.000 0.000 0.937 131 F CB 0.844 39.843 39.000 -0.002 0.000 1.282 131 F HN 0.295 nan 8.300 nan 0.000 0.460 132 V N 2.862 122.892 119.914 0.193 0.000 2.540 132 V HA 0.367 4.487 4.120 -0.000 0.000 0.297 132 V C 1.078 177.253 176.094 0.136 0.000 1.024 132 V CA 1.416 63.774 62.300 0.096 0.000 1.105 132 V CB 0.127 32.007 31.823 0.094 0.000 0.938 132 V HN 1.424 nan 8.190 nan 0.000 0.482 133 G N 3.292 112.101 108.800 0.014 0.000 2.175 133 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 133 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 133 G C 0.292 175.151 174.900 -0.068 0.000 0.982 133 G CA 0.316 45.429 45.100 0.022 0.000 0.641 133 G HN 0.802 nan 8.290 nan 0.000 0.527 134 Q N 0.797 120.374 119.800 -0.371 0.000 2.311 134 Q HA 0.577 4.917 4.340 -0.000 0.000 0.272 134 Q C 0.668 176.462 176.000 -0.343 0.000 1.012 134 Q CA 0.259 55.672 55.803 -0.649 0.000 0.891 134 Q CB 0.599 28.488 28.738 -1.415 0.000 1.201 134 Q HN 0.970 nan 8.270 nan 0.000 0.391 135 A N 4.137 126.820 122.820 -0.228 0.000 2.404 135 A HA 0.469 4.789 4.320 -0.000 0.000 0.273 135 A C -0.359 177.080 177.584 -0.241 0.000 1.144 135 A CA -0.316 51.614 52.037 -0.179 0.000 0.806 135 A CB 0.055 18.988 19.000 -0.110 0.000 1.080 135 A HN 0.653 nan 8.150 nan 0.000 0.509 136 V N 0.589 120.341 119.914 -0.269 0.000 3.141 136 V HA 0.778 4.898 4.120 -0.000 0.000 0.312 136 V C -0.702 175.146 176.094 -0.409 0.000 1.157 136 V CA -0.890 61.194 62.300 -0.360 0.000 1.041 136 V CB 1.571 33.170 31.823 -0.372 0.000 1.071 136 V HN 0.891 nan 8.190 nan 0.000 0.441 137 Q N 0.824 120.240 119.800 -0.640 0.000 2.413 137 Q HA 0.650 4.990 4.340 -0.000 0.000 0.276 137 Q C -1.209 174.449 176.000 -0.569 0.000 1.099 137 Q CA -0.811 54.599 55.803 -0.656 0.000 0.814 137 Q CB 3.316 31.530 28.738 -0.874 0.000 1.379 137 Q HN 0.803 nan 8.270 nan 0.000 0.436 138 R N 0.683 121.061 120.500 -0.202 0.000 2.628 138 R HA 0.569 4.909 4.340 -0.000 0.000 0.288 138 R C -1.530 174.858 176.300 0.148 0.000 0.980 138 R CA -0.247 55.872 56.100 0.031 0.000 0.891 138 R CB 2.130 32.472 30.300 0.071 0.000 1.188 138 R HN 0.589 nan 8.270 nan 0.000 0.450 139 S N 1.690 117.524 115.700 0.223 0.000 2.502 139 S HA 0.826 5.296 4.470 -0.000 0.000 0.304 139 S C -0.961 173.682 174.600 0.073 0.000 1.097 139 S CA -0.373 57.906 58.200 0.132 0.000 1.045 139 S CB 1.643 64.908 63.200 0.108 0.000 1.019 139 S HN 0.828 nan 8.310 nan 0.000 0.481 140 G N 1.091 109.921 108.800 0.050 0.000 2.704 140 G HA2 0.421 4.380 3.960 -0.000 0.000 0.293 140 G HA3 0.421 4.380 3.960 -0.000 0.000 0.293 140 G C 0.430 175.352 174.900 0.037 0.000 1.421 140 G CA -0.082 45.042 45.100 0.039 0.000 0.870 140 G HN 0.949 nan 8.290 nan 0.000 0.492 141 S N -0.561 115.159 115.700 0.034 0.000 2.515 141 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 141 S C 1.637 176.256 174.600 0.033 0.000 0.987 141 S CA 1.893 60.117 58.200 0.039 0.000 0.936 141 S CB -0.001 63.222 63.200 0.037 0.000 0.766 141 S HN 0.446 nan 8.310 nan 0.000 0.528 142 T N 1.933 116.503 114.554 0.027 0.000 2.904 142 T HA 0.139 4.489 4.350 -0.000 0.000 0.243 142 T C 1.158 175.869 174.700 0.018 0.000 1.024 142 T CA 1.195 63.308 62.100 0.021 0.000 1.158 142 T CB -0.236 68.642 68.868 0.017 0.000 0.867 142 T HN 0.768 nan 8.240 nan 0.000 0.429 157 L N 1.500 122.703 121.223 -0.034 0.000 2.307 157 L HA 0.908 5.248 4.340 -0.000 0.000 0.284 157 L C -0.409 176.449 176.870 -0.021 0.000 1.023 157 L CA -0.624 54.206 54.840 -0.016 0.000 0.810 157 L CB 1.260 43.294 42.059 -0.042 0.000 1.231 157 L HN 0.491 nan 8.230 nan 0.000 0.423 158 R N 2.618 123.106 120.500 -0.021 0.000 2.771 158 R HA 0.657 4.997 4.340 -0.000 0.000 0.274 158 R C -1.061 175.192 176.300 -0.078 0.000 0.987 158 R CA -0.688 55.390 56.100 -0.037 0.000 0.908 158 R CB 1.844 32.133 30.300 -0.017 0.000 1.213 158 R HN 0.761 nan 8.270 nan 0.000 0.468 159 S N -0.672 114.978 115.700 -0.084 0.000 2.600 159 S HA 0.952 5.422 4.470 -0.000 0.000 0.300 159 S C 0.027 174.564 174.600 -0.105 0.000 1.087 159 S CA -0.034 58.093 58.200 -0.122 0.000 0.965 159 S CB 2.702 65.832 63.200 -0.116 0.000 1.089 159 S HN 0.859 nan 8.310 nan 0.000 0.496 160 G N 0.596 109.318 108.800 -0.130 0.000 2.393 160 G HA2 0.587 4.547 3.960 -0.000 0.000 0.264 160 G HA3 0.587 4.547 3.960 -0.000 0.000 0.264 160 G C -1.050 173.769 174.900 -0.136 0.000 1.221 160 G CA -0.089 44.945 45.100 -0.110 0.000 0.912 160 G HN 1.832 nan 8.290 nan 0.000 0.483 161 S N -1.510 114.115 115.700 -0.125 0.000 2.588 161 S HA 0.708 5.178 4.470 -0.000 0.000 0.275 161 S C -0.823 173.693 174.600 -0.140 0.000 1.130 161 S CA -0.679 57.435 58.200 -0.143 0.000 0.855 161 S CB 1.677 64.813 63.200 -0.108 0.000 1.116 161 S HN 1.147 nan 8.310 nan 0.000 0.472 162 V N 2.498 122.309 119.914 -0.170 0.000 2.508 162 V HA 0.322 4.442 4.120 -0.000 0.000 0.281 162 V C 1.516 177.565 176.094 -0.076 0.000 1.041 162 V CA 0.555 62.771 62.300 -0.139 0.000 1.016 162 V CB 0.580 32.288 31.823 -0.192 0.000 0.984 162 V HN 1.198 nan 8.190 nan 0.000 0.478 163 T N 0.490 115.017 114.554 -0.046 0.000 3.010 163 T HA 0.485 4.835 4.350 -0.000 0.000 0.257 163 T C 0.550 175.260 174.700 0.016 0.000 1.020 163 T CA 0.381 62.472 62.100 -0.016 0.000 0.938 163 T CB 0.569 69.421 68.868 -0.026 0.000 1.049 163 T HN 1.050 nan 8.240 nan 0.000 0.522 164 G N 0.483 109.303 108.800 0.033 0.000 2.579 164 G HA2 0.572 4.532 3.960 -0.000 0.000 0.292 164 G HA3 0.572 4.532 3.960 -0.000 0.000 0.292 164 G C -2.091 172.864 174.900 0.092 0.000 1.484 164 G CA -0.980 44.162 45.100 0.069 0.000 0.813 164 G HN 0.303 nan 8.290 nan 0.000 0.515 165 L N -0.290 120.993 121.223 0.099 0.000 2.309 165 L HA 0.556 4.896 4.340 -0.000 0.000 0.261 165 L C 0.918 177.858 176.870 0.115 0.000 1.021 165 L CA -0.899 54.007 54.840 0.110 0.000 0.823 165 L CB 2.112 44.227 42.059 0.093 0.000 1.366 165 L HN 0.886 nan 8.230 nan 0.000 0.423 166 N N 0.435 119.208 118.700 0.122 0.000 2.721 166 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 166 N C -0.330 175.245 175.510 0.109 0.000 1.072 166 N CA 0.494 53.611 53.050 0.112 0.000 0.710 166 N CB -0.089 38.451 38.487 0.088 0.000 0.993 166 N HN 0.747 nan 8.380 nan 0.000 0.547 167 A N 0.100 122.996 122.820 0.127 0.000 2.388 167 A HA 0.462 4.782 4.320 -0.000 0.000 0.257 167 A C 0.502 178.066 177.584 -0.033 0.000 1.095 167 A CA 0.206 52.294 52.037 0.085 0.000 0.791 167 A CB 0.642 19.773 19.000 0.218 0.000 1.029 167 A HN 0.289 nan 8.150 nan 0.000 0.489 168 T N 1.871 116.364 114.554 -0.101 0.000 2.799 168 T HA 0.522 4.872 4.350 -0.000 0.000 0.286 168 T C -0.392 174.035 174.700 -0.454 0.000 0.973 168 T CA -0.187 61.773 62.100 -0.233 0.000 1.035 168 T CB 0.842 69.663 68.868 -0.078 0.000 0.932 168 T HN 0.490 nan 8.240 nan 0.000 0.469 169 V N 3.990 123.507 119.914 -0.661 0.000 2.577 169 V HA 0.447 4.567 4.120 -0.000 0.000 0.303 169 V C -0.232 175.351 176.094 -0.853 0.000 1.042 169 V CA -1.152 60.625 62.300 -0.872 0.000 0.872 169 V CB 1.870 32.938 31.823 -1.258 0.000 0.998 169 V HN 0.762 nan 8.190 nan 0.000 0.423 170 N N 2.963 121.290 118.700 -0.622 0.000 2.426 170 N HA 0.323 5.063 4.740 -0.000 0.000 0.257 170 N C -0.361 174.949 175.510 -0.333 0.000 1.002 170 N CA -0.258 52.537 53.050 -0.425 0.000 0.942 170 N CB 0.862 39.201 38.487 -0.247 0.000 1.112 170 N HN 0.713 nan 8.380 nan 0.000 0.499 171 Y N 2.587 122.810 120.300 -0.128 0.000 2.583 171 Y HA 0.187 4.737 4.550 -0.001 0.000 0.294 171 Y C 1.843 177.714 175.900 -0.049 0.000 1.170 171 Y CA -0.176 57.880 58.100 -0.073 0.000 1.265 171 Y CB 0.197 38.643 38.460 -0.023 0.000 1.119 171 Y HN 0.793 nan 8.280 nan 0.000 0.522 172 G N 1.019 109.853 108.800 0.056 0.000 2.596 172 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.304 172 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.304 172 G C 1.356 176.275 174.900 0.032 0.000 1.189 172 G CA 0.756 45.874 45.100 0.030 0.000 0.986 172 G HN 0.442 nan 8.290 nan 0.000 0.548 173 S N -0.293 115.429 115.700 0.036 0.000 2.419 173 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 173 S C 2.251 176.882 174.600 0.053 0.000 1.019 173 S CA 2.262 60.482 58.200 0.033 0.000 0.982 173 S CB -0.314 62.903 63.200 0.028 0.000 0.789 173 S HN 0.992 nan 8.310 nan 0.000 0.490 174 S N 0.955 116.711 115.700 0.093 0.000 2.489 174 S HA 0.454 4.924 4.470 -0.000 0.000 0.228 174 S C 1.181 175.835 174.600 0.091 0.000 0.995 174 S CA 0.418 58.719 58.200 0.167 0.000 0.934 174 S CB -0.447 62.900 63.200 0.246 0.000 0.771 174 S HN 1.108 nan 8.310 nan 0.000 0.522 175 G N 0.776 109.589 108.800 0.021 0.000 2.549 175 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.404 175 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.404 175 G C -1.012 173.789 174.900 -0.166 0.000 1.292 175 G CA -0.804 44.230 45.100 -0.110 0.000 0.935 175 G HN 0.261 nan 8.290 nan 0.000 0.512 176 I N 0.400 120.795 120.570 -0.293 0.000 2.474 176 I HA 0.612 4.782 4.170 -0.000 0.000 0.294 176 I C 0.654 176.405 176.117 -0.610 0.000 1.005 176 I CA -1.278 59.734 61.300 -0.480 0.000 1.113 176 I CB 1.861 39.578 38.000 -0.473 0.000 1.289 176 I HN 0.788 nan 8.210 nan 0.000 0.436 177 V N 2.769 122.268 119.914 -0.691 0.000 2.715 177 V HA 0.620 4.739 4.120 -0.000 0.000 0.310 177 V C -1.261 174.408 176.094 -0.709 0.000 1.054 177 V CA -0.647 61.341 62.300 -0.519 0.000 0.928 177 V CB 1.592 33.316 31.823 -0.166 0.000 1.007 177 V HN 0.576 nan 8.190 nan 0.000 0.437 178 Y N 1.008 121.257 120.300 -0.086 0.000 2.562 178 Y HA 0.773 5.323 4.550 -0.001 0.000 0.343 178 Y C 1.169 177.070 175.900 0.002 0.000 1.025 178 Y CA -0.125 57.940 58.100 -0.058 0.000 1.082 178 Y CB 2.178 40.609 38.460 -0.048 0.000 1.264 178 Y HN 1.192 nan 8.280 nan 0.000 0.478 179 G N 1.408 110.319 108.800 0.186 0.000 2.176 179 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.252 179 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.252 179 G C -0.408 174.586 174.900 0.156 0.000 1.024 179 G CA -0.388 44.804 45.100 0.153 0.000 0.755 179 G HN 0.274 nan 8.290 nan 0.000 0.507 180 M N -0.048 119.643 119.600 0.151 0.000 2.274 180 M HA 0.481 4.961 4.480 -0.000 0.000 0.344 180 M C 1.038 177.500 176.300 0.270 0.000 1.161 180 M CA -0.936 54.497 55.300 0.222 0.000 1.126 180 M CB 0.786 33.520 32.600 0.224 0.000 1.522 180 M HN 0.091 nan 8.290 nan 0.000 0.461 181 I N 1.787 122.537 120.570 0.299 0.000 2.496 181 I HA 0.080 4.250 4.170 -0.000 0.000 0.285 181 I C 0.528 176.837 176.117 0.320 0.000 1.080 181 I CA -0.020 61.434 61.300 0.258 0.000 1.404 181 I CB 0.498 38.628 38.000 0.217 0.000 1.403 181 I HN 0.625 nan 8.210 nan 0.000 0.539 182 Q N 5.583 125.498 119.800 0.192 0.000 2.282 182 Q HA 0.552 4.892 4.340 -0.000 0.000 0.260 182 Q C -0.709 175.271 176.000 -0.034 0.000 0.964 182 Q CA -0.616 55.202 55.803 0.025 0.000 0.880 182 Q CB 1.814 30.597 28.738 0.076 0.000 1.286 182 Q HN 0.788 nan 8.270 nan 0.000 0.445 183 T N 0.279 114.779 114.554 -0.091 0.000 2.865 183 T HA 0.547 4.897 4.350 -0.000 0.000 0.294 183 T C -0.539 174.102 174.700 -0.099 0.000 1.119 183 T CA -0.930 61.127 62.100 -0.071 0.000 1.007 183 T CB 1.260 70.090 68.868 -0.064 0.000 1.225 183 T HN 0.774 nan 8.240 nan 0.000 0.515 191 c N 2.356 120.961 118.600 0.009 0.000 2.470 191 c HA 0.821 5.391 4.570 -0.000 0.000 0.350 191 c C -2.291 171.816 174.090 0.029 0.000 1.341 191 c CA -1.579 54.756 56.329 0.010 0.000 2.440 191 c CB 0.403 42.913 42.510 0.001 0.000 2.295 191 c HN 0.703 nan 8.230 nan 0.000 0.645 192 P HA 0.452 nan 4.420 nan 0.000 0.280 192 P C 0.840 178.147 177.300 0.011 0.000 1.244 192 P CA 1.843 64.943 63.100 0.000 0.000 0.784 192 P CB 0.859 32.556 31.700 -0.006 0.000 0.913 193 G N 2.935 111.746 108.800 0.019 0.000 2.279 193 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.223 193 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.223 193 G C 0.940 175.852 174.900 0.020 0.000 1.015 193 G CA -0.010 45.104 45.100 0.023 0.000 0.621 193 G HN 0.454 nan 8.290 nan 0.000 0.506 194 D N 1.340 121.751 120.400 0.018 0.000 2.312 194 D HA 0.167 4.807 4.640 -0.000 0.000 0.211 194 D C 1.510 177.817 176.300 0.012 0.000 0.964 194 D CA 0.911 54.923 54.000 0.021 0.000 0.877 194 D CB -0.056 40.761 40.800 0.028 0.000 0.924 194 D HN 0.393 nan 8.370 nan 0.000 0.515 195 S N -0.803 114.902 115.700 0.009 0.000 2.558 195 S HA 0.282 4.751 4.470 -0.000 0.000 0.291 195 S C 1.566 176.118 174.600 -0.081 0.000 1.306 195 S CA 0.790 58.984 58.200 -0.011 0.000 1.056 195 S CB 0.933 64.154 63.200 0.035 0.000 0.836 195 S HN 0.466 nan 8.310 nan 0.000 0.504 196 G N 2.038 110.788 108.800 -0.083 0.000 2.225 196 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.254 196 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.254 196 G C 0.478 175.340 174.900 -0.062 0.000 0.988 196 G CA 0.046 45.087 45.100 -0.098 0.000 0.625 196 G HN 1.131 nan 8.290 nan 0.000 0.527 197 G N 0.086 108.871 108.800 -0.026 0.000 2.684 197 G HA2 0.499 4.459 3.960 -0.000 0.000 0.255 197 G HA3 0.499 4.459 3.960 -0.000 0.000 0.255 197 G C 0.405 175.282 174.900 -0.038 0.000 1.219 197 G CA 0.735 45.810 45.100 -0.041 0.000 0.901 197 G HN 1.057 nan 8.290 nan 0.000 0.548 198 S N -0.699 114.924 115.700 -0.128 0.000 2.523 198 S HA 0.339 4.809 4.470 -0.000 0.000 0.275 198 S C -0.338 174.413 174.600 0.252 0.000 1.281 198 S CA -0.404 57.688 58.200 -0.180 0.000 1.050 198 S CB 1.448 64.393 63.200 -0.424 0.000 0.937 198 S HN 0.508 nan 8.310 nan 0.000 0.492 199 L N 5.075 126.499 121.223 0.334 0.000 2.313 199 L HA 0.796 5.136 4.340 -0.000 0.000 0.283 199 L C -0.970 176.134 176.870 0.390 0.000 1.013 199 L CA -0.407 54.513 54.840 0.134 0.000 0.816 199 L CB 0.311 42.196 42.059 -0.291 0.000 1.236 199 L HN 0.713 nan 8.230 nan 0.000 0.419 200 F N 3.101 123.082 119.950 0.052 0.000 2.686 200 F HA 0.922 5.447 4.527 -0.004 0.000 0.311 200 F C -1.148 174.647 175.800 -0.010 0.000 1.128 200 F CA -0.909 57.140 58.000 0.082 0.000 0.946 200 F CB 1.577 40.696 39.000 0.199 0.000 1.336 200 F HN 0.509 nan 8.300 nan 0.000 0.457 201 A N 2.155 125.004 122.820 0.049 0.000 2.522 201 A HA 0.739 5.059 4.320 -0.000 0.000 0.285 201 A C 0.202 177.855 177.584 0.115 0.000 1.198 201 A CA -0.239 51.763 52.037 -0.059 0.000 0.742 201 A CB 0.069 19.014 19.000 -0.091 0.000 1.176 201 A HN 2.511 nan 8.150 nan 0.000 0.444 208 T N 3.014 117.628 114.554 0.101 0.000 2.756 208 T HA 0.769 5.119 4.350 -0.000 0.000 0.290 208 T C 0.207 174.934 174.700 0.045 0.000 0.985 208 T CA 0.136 62.260 62.100 0.041 0.000 0.955 208 T CB 1.376 70.270 68.868 0.044 0.000 0.930 208 T HN 0.699 nan 8.240 nan 0.000 0.451 209 A N 3.505 126.246 122.820 -0.132 0.000 2.401 209 A HA 0.600 4.920 4.320 -0.000 0.000 0.259 209 A C 0.752 178.236 177.584 -0.166 0.000 1.103 209 A CA -0.336 51.486 52.037 -0.360 0.000 0.789 209 A CB 0.076 18.323 19.000 -1.255 0.000 1.035 209 A HN 0.974 nan 8.150 nan 0.000 0.491 210 L N 1.849 123.090 121.223 0.030 0.000 2.694 210 L HA 0.427 4.767 4.340 -0.000 0.000 0.228 210 L C 1.122 178.071 176.870 0.131 0.000 1.048 210 L CA 0.582 55.450 54.840 0.046 0.000 0.887 210 L CB 0.270 42.333 42.059 0.008 0.000 1.265 210 L HN 0.818 nan 8.230 nan 0.000 0.492 211 G N -0.053 108.919 108.800 0.287 0.000 2.608 211 G HA2 0.631 4.591 3.960 -0.000 0.000 0.291 211 G HA3 0.631 4.591 3.960 -0.000 0.000 0.291 211 G C -1.991 173.193 174.900 0.474 0.000 1.425 211 G CA -0.530 44.780 45.100 0.349 0.000 0.787 211 G HN -0.116 nan 8.290 nan 0.000 0.484 212 L N 0.958 122.441 121.223 0.433 0.000 2.356 212 L HA 0.424 4.764 4.340 -0.000 0.000 0.277 212 L C 0.232 177.294 176.870 0.320 0.000 0.996 212 L CA -0.838 54.200 54.840 0.330 0.000 0.822 212 L CB 2.176 44.385 42.059 0.251 0.000 1.256 212 L HN 0.481 nan 8.230 nan 0.000 0.413 213 T N 0.668 115.373 114.554 0.251 0.000 2.871 213 T HA -0.021 4.329 4.350 -0.000 0.000 0.296 213 T C 0.881 175.563 174.700 -0.030 0.000 0.998 213 T CA 0.308 62.382 62.100 -0.043 0.000 1.162 213 T CB 1.265 70.139 68.868 0.011 0.000 0.947 213 T HN 0.771 nan 8.240 nan 0.000 0.536 214 S N 2.131 117.778 115.700 -0.088 0.000 2.655 214 S HA 0.569 5.038 4.470 -0.000 0.000 0.231 214 S C 0.899 175.543 174.600 0.075 0.000 1.044 214 S CA 0.637 58.920 58.200 0.138 0.000 0.910 214 S CB 0.055 63.411 63.200 0.260 0.000 0.833 214 S HN 1.034 nan 8.310 nan 0.000 0.581 215 G N -1.441 107.412 108.800 0.090 0.000 2.490 215 G HA2 0.557 4.516 3.960 -0.000 0.000 0.308 215 G HA3 0.557 4.516 3.960 -0.000 0.000 0.308 215 G C -0.298 174.752 174.900 0.250 0.000 1.286 215 G CA 0.033 45.187 45.100 0.091 0.000 0.825 215 G HN 1.209 nan 8.290 nan 0.000 0.479 216 G N -1.418 107.565 108.800 0.306 0.000 2.344 216 G HA2 0.677 4.637 3.960 -0.000 0.000 0.282 216 G HA3 0.677 4.637 3.960 -0.000 0.000 0.282 216 G C -0.576 174.447 174.900 0.204 0.000 1.281 216 G CA 1.021 46.305 45.100 0.307 0.000 0.877 216 G HN 2.117 nan 8.290 nan 0.000 0.494 217 S N -1.231 114.550 115.700 0.135 0.000 2.634 217 S HA 0.947 5.417 4.470 -0.000 0.000 0.296 217 S C 0.758 175.384 174.600 0.044 0.000 1.104 217 S CA 0.636 58.892 58.200 0.092 0.000 0.920 217 S CB 1.545 64.809 63.200 0.108 0.000 1.111 217 S HN 2.907 nan 8.310 nan 0.000 0.493 218 G N 1.706 110.526 108.800 0.034 0.000 2.562 218 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.250 218 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.250 218 G C -0.533 174.376 174.900 0.014 0.000 1.269 218 G CA 0.401 45.513 45.100 0.019 0.000 0.919 218 G HN 2.080 nan 8.290 nan 0.000 0.574 219 N N -3.866 114.839 118.700 0.008 0.000 3.308 219 N HA 0.448 5.188 4.740 -0.000 0.000 0.276 219 N C 0.275 175.787 175.510 0.003 0.000 1.533 219 N CA 0.049 53.103 53.050 0.006 0.000 0.878 219 N CB 0.702 39.192 38.487 0.006 0.000 1.566 219 N HN 0.808 nan 8.380 nan 0.000 0.546 220 c N -1.116 117.486 118.600 0.003 0.000 2.539 220 c HA 0.339 4.909 4.570 -0.000 0.000 0.271 220 c C 2.525 176.614 174.090 -0.001 0.000 1.412 220 c CA 1.098 57.428 56.329 0.001 0.000 1.729 220 c CB -2.309 40.202 42.510 0.002 0.000 1.739 220 c HN 0.760 nan 8.230 nan 0.000 0.570 221 R N 0.372 120.872 120.500 -0.000 0.000 2.123 221 R HA 0.017 4.357 4.340 -0.000 0.000 0.209 221 R C 2.107 178.406 176.300 -0.001 0.000 1.078 221 R CA 1.696 57.795 56.100 -0.001 0.000 1.028 221 R CB -1.409 28.892 30.300 0.000 0.000 0.939 221 R HN 0.591 nan 8.270 nan 0.000 0.463 222 T N -3.575 110.979 114.554 -0.000 0.000 3.051 222 T HA 0.412 4.762 4.350 -0.000 0.000 0.255 222 T C 1.265 175.964 174.700 -0.002 0.000 1.085 222 T CA 1.151 63.251 62.100 -0.000 0.000 1.109 222 T CB -0.118 68.752 68.868 0.003 0.000 0.921 222 T HN 1.778 nan 8.240 nan 0.000 0.488 223 G N -0.635 108.163 108.800 -0.003 0.000 2.757 223 G HA2 0.408 4.368 3.960 -0.000 0.000 0.638 223 G HA3 0.408 4.368 3.960 -0.000 0.000 0.638 223 G C -0.076 174.821 174.900 -0.005 0.000 1.344 223 G CA -0.660 44.436 45.100 -0.006 0.000 0.855 223 G HN 1.590 nan 8.290 nan 0.000 0.537 224 G N -2.298 106.495 108.800 -0.012 0.000 2.427 224 G HA2 0.789 4.749 3.960 -0.000 0.000 0.306 224 G HA3 0.789 4.749 3.960 -0.000 0.000 0.306 224 G C -0.856 174.019 174.900 -0.042 0.000 1.280 224 G CA 0.732 45.824 45.100 -0.014 0.000 0.837 224 G HN 1.473 nan 8.290 nan 0.000 0.482 225 T N 0.844 115.359 114.554 -0.065 0.000 2.823 225 T HA 0.744 5.094 4.350 -0.000 0.000 0.279 225 T C -0.076 174.456 174.700 -0.279 0.000 0.998 225 T CA 0.003 61.994 62.100 -0.182 0.000 0.994 225 T CB 1.453 70.215 68.868 -0.176 0.000 0.960 225 T HN 1.064 nan 8.240 nan 0.000 0.448 226 T N 0.098 114.411 114.554 -0.403 0.000 2.906 226 T HA 0.802 5.152 4.350 -0.000 0.000 0.295 226 T C -1.145 173.167 174.700 -0.647 0.000 1.061 226 T CA -0.800 61.074 62.100 -0.377 0.000 1.000 226 T CB 1.040 69.835 68.868 -0.123 0.000 1.103 226 T HN 0.333 nan 8.240 nan 0.000 0.486 227 F N 0.684 120.528 119.950 -0.177 0.000 2.532 227 F HA 0.701 5.228 4.527 -0.001 0.000 0.321 227 F C -0.838 174.722 175.800 -0.400 0.000 1.089 227 F CA -1.017 56.934 58.000 -0.082 0.000 0.926 227 F CB 1.907 40.912 39.000 0.008 0.000 1.168 227 F HN 0.584 nan 8.300 nan 0.000 0.459 228 Y N 0.294 120.761 120.300 0.279 0.000 2.477 228 Y HA 0.410 4.961 4.550 0.002 0.000 0.347 228 Y C -0.499 175.537 175.900 0.226 0.000 0.981 228 Y CA -1.340 56.892 58.100 0.220 0.000 1.033 228 Y CB 1.955 40.507 38.460 0.152 0.000 1.245 228 Y HN 0.447 nan 8.280 nan 0.000 0.455 229 Q N 4.639 124.648 119.800 0.348 0.000 2.296 229 Q HA 0.357 4.697 4.340 -0.000 0.000 0.262 229 Q C -2.808 173.371 176.000 0.299 0.000 0.981 229 Q CA -2.134 53.857 55.803 0.314 0.000 0.905 229 Q CB 1.048 29.985 28.738 0.332 0.000 1.186 229 Q HN 0.220 nan 8.270 nan 0.000 0.399 230 P HA -0.101 nan 4.420 nan 0.000 0.263 230 P C 0.227 177.618 177.300 0.152 0.000 1.195 230 P CA 0.037 63.245 63.100 0.180 0.000 0.762 230 P CB 0.909 32.693 31.700 0.141 0.000 0.799 231 V N 3.858 123.848 119.914 0.127 0.000 2.407 231 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 231 V C 2.113 178.203 176.094 -0.007 0.000 1.055 231 V CA 2.953 65.302 62.300 0.081 0.000 1.049 231 V CB -1.295 30.556 31.823 0.046 0.000 0.662 231 V HN 0.726 nan 8.190 nan 0.000 0.455 232 T N -2.400 112.147 114.554 -0.011 0.000 2.833 232 T HA -0.269 4.081 4.350 -0.000 0.000 0.269 232 T C 1.772 176.433 174.700 -0.064 0.000 1.054 232 T CA 1.866 63.943 62.100 -0.039 0.000 1.135 232 T CB -0.465 68.392 68.868 -0.018 0.000 0.869 232 T HN 0.698 nan 8.240 nan 0.000 0.466 233 E N 1.654 121.828 120.200 -0.043 0.000 2.107 233 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 233 E C 1.941 178.339 176.600 -0.337 0.000 0.982 233 E CA 0.635 56.984 56.400 -0.084 0.000 0.809 233 E CB -0.399 29.335 29.700 0.056 0.000 0.756 233 E HN 0.643 nan 8.360 nan 0.000 0.459 234 A N 1.041 123.595 122.820 -0.444 0.000 2.176 234 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 234 A C 1.560 178.869 177.584 -0.458 0.000 1.327 234 A CA 1.003 52.534 52.037 -0.844 0.000 1.015 234 A CB -1.111 17.654 19.000 -0.392 0.000 0.818 234 A HN 0.455 nan 8.150 nan 0.000 0.500 235 S N -1.236 114.363 115.700 -0.169 0.000 2.750 235 S HA -0.451 4.019 4.470 -0.000 0.000 0.353 235 S C 1.798 176.278 174.600 -0.200 0.000 1.495 235 S CA 2.350 60.467 58.200 -0.138 0.000 1.131 235 S CB -1.667 61.475 63.200 -0.097 0.000 0.845 235 S HN 1.706 nan 8.310 nan 0.000 0.482 236 A N 0.311 122.902 122.820 -0.381 0.000 1.940 236 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 236 A C 1.863 179.164 177.584 -0.472 0.000 1.176 236 A CA 1.707 53.427 52.037 -0.528 0.000 0.631 236 A CB -0.688 17.732 19.000 -0.967 0.000 0.814 236 A HN 0.824 nan 8.150 nan 0.000 0.446 237 Y N -1.534 118.697 120.300 -0.115 0.000 2.481 237 Y HA 0.414 4.964 4.550 -0.001 0.000 0.247 237 Y C 1.615 177.453 175.900 -0.103 0.000 1.151 237 Y CA -0.598 57.438 58.100 -0.106 0.000 1.238 237 Y CB -0.296 38.078 38.460 -0.143 0.000 1.179 237 Y HN 0.397 nan 8.280 nan 0.000 0.524 238 G N 0.877 109.685 108.800 0.013 0.000 2.246 238 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.273 238 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.273 238 G C 0.172 175.069 174.900 -0.004 0.000 1.055 238 G CA 0.204 45.303 45.100 -0.002 0.000 0.851 238 G HN 0.647 nan 8.290 nan 0.000 0.500 239 A N -0.527 122.291 122.820 -0.003 0.000 2.311 239 A HA 1.024 5.343 4.320 -0.000 0.000 0.334 239 A C 0.477 178.055 177.584 -0.009 0.000 1.139 239 A CA 0.451 52.485 52.037 -0.006 0.000 0.830 239 A CB 1.392 20.397 19.000 0.008 0.000 1.234 239 A HN 1.802 nan 8.150 nan 0.000 0.483 240 T N -1.371 113.183 114.554 -0.001 0.000 2.876 240 T HA 0.601 4.951 4.350 -0.000 0.000 0.289 240 T C -0.082 174.617 174.700 -0.001 0.000 1.014 240 T CA -0.179 61.915 62.100 -0.009 0.000 0.986 240 T CB 0.652 69.516 68.868 -0.007 0.000 1.021 240 T HN 1.727 nan 8.240 nan 0.000 0.458 241 V N 2.097 121.995 119.914 -0.027 0.000 2.811 241 V HA 0.526 4.646 4.120 -0.000 0.000 0.302 241 V C 0.255 176.351 176.094 0.004 0.000 1.063 241 V CA -0.622 61.665 62.300 -0.022 0.000 1.088 241 V CB -0.209 31.546 31.823 -0.113 0.000 0.982 241 V HN 0.912 nan 8.190 nan 0.000 0.485 242 L N 0.000 121.243 121.223 0.034 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 0.037 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502