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 3sga_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 0.000 176.162 176.117 0.075 0.000 1.063 16 I CA 0.000 61.329 61.300 0.049 0.000 1.566 16 I CB 0.000 38.047 38.000 0.079 0.000 1.214 17 A N 4.577 127.466 122.820 0.115 0.000 2.312 17 A HA 0.904 5.224 4.320 -0.000 0.000 0.310 17 A C 0.215 177.852 177.584 0.089 0.000 1.139 17 A CA -0.120 52.005 52.037 0.146 0.000 0.886 17 A CB 0.863 20.066 19.000 0.340 0.000 1.350 17 A HN 0.945 nan 8.150 nan 0.000 0.479 18 G N -1.091 107.730 108.800 0.036 0.000 2.484 18 G HA2 0.553 4.513 3.960 -0.000 0.000 0.235 18 G HA3 0.553 4.513 3.960 -0.000 0.000 0.235 18 G C 0.753 175.625 174.900 -0.048 0.000 1.282 18 G CA 0.922 45.954 45.100 -0.113 0.000 0.857 18 G HN 2.292 nan 8.290 nan 0.000 0.571 30 A N 1.685 124.532 122.820 0.045 0.000 2.477 30 A HA 0.546 4.866 4.320 -0.000 0.000 0.246 30 A C 0.080 177.706 177.584 0.069 0.000 1.078 30 A CA 0.124 52.193 52.037 0.054 0.000 0.770 30 A CB -0.457 18.573 19.000 0.050 0.000 1.011 30 A HN 0.472 nan 8.150 nan 0.000 0.494 31 I N -0.072 120.563 120.570 0.107 0.000 2.582 31 I HA 0.829 4.999 4.170 -0.000 0.000 0.292 31 I C -0.164 176.143 176.117 0.316 0.000 1.066 31 I CA -0.532 60.879 61.300 0.185 0.000 1.053 31 I CB 2.533 40.602 38.000 0.116 0.000 1.241 31 I HN 0.624 nan 8.210 nan 0.000 0.421 32 T N 0.439 115.175 114.554 0.303 0.000 2.883 32 T HA 0.712 5.062 4.350 -0.000 0.000 0.296 32 T C -0.561 174.031 174.700 -0.180 0.000 1.117 32 T CA -0.804 61.363 62.100 0.111 0.000 1.006 32 T CB 2.000 70.881 68.868 0.022 0.000 1.191 32 T HN 0.825 nan 8.240 nan 0.000 0.508 33 T N 0.406 114.681 114.554 -0.465 0.000 3.143 33 T HA 0.600 4.950 4.350 -0.000 0.000 0.312 33 T C 0.491 174.958 174.700 -0.390 0.000 0.986 33 T CA 0.902 62.585 62.100 -0.695 0.000 1.024 33 T CB 0.000 67.988 68.868 -1.467 0.000 1.030 33 T HN 2.014 nan 8.240 nan 0.000 0.448 40 S N 0.446 116.082 115.700 -0.107 0.000 2.541 40 S HA 0.732 5.202 4.470 -0.000 0.000 0.283 40 S C -0.078 174.510 174.600 -0.021 0.000 1.196 40 S CA -0.519 57.638 58.200 -0.072 0.000 1.062 40 S CB 2.266 65.403 63.200 -0.105 0.000 1.009 40 S HN 0.461 nan 8.310 nan 0.000 0.502 41 R N 1.044 121.566 120.500 0.037 0.000 2.621 41 R HA 0.728 5.068 4.340 -0.000 0.000 0.292 41 R C -1.418 174.952 176.300 0.116 0.000 0.969 41 R CA -0.366 55.786 56.100 0.088 0.000 0.887 41 R CB 0.932 31.262 30.300 0.050 0.000 1.180 41 R HN 0.754 nan 8.270 nan 0.000 0.450 42 c N 0.445 119.138 118.600 0.155 0.000 3.307 42 c HA 0.684 5.254 4.570 -0.000 0.000 0.350 42 c C -0.672 173.450 174.090 0.054 0.000 1.549 42 c CA -0.476 55.909 56.329 0.093 0.000 1.396 42 c CB 2.557 45.118 42.510 0.086 0.000 1.970 42 c HN 0.857 nan 8.230 nan 0.000 0.441 43 S N 0.256 115.961 115.700 0.009 0.000 2.566 43 S HA 0.631 5.101 4.470 -0.000 0.000 0.298 43 S C -0.931 173.639 174.600 -0.050 0.000 1.083 43 S CA -0.395 57.803 58.200 -0.003 0.000 0.978 43 S CB 1.380 64.583 63.200 0.004 0.000 1.073 43 S HN 0.622 nan 8.310 nan 0.000 0.491 44 L N 2.378 123.570 121.223 -0.052 0.000 2.397 44 L HA 0.478 4.818 4.340 -0.000 0.000 0.271 44 L C 1.245 178.030 176.870 -0.142 0.000 1.148 44 L CA 0.150 54.938 54.840 -0.087 0.000 0.825 44 L CB 0.558 42.593 42.059 -0.040 0.000 1.117 44 L HN 0.865 nan 8.230 nan 0.000 0.456 45 G N 3.993 112.691 108.800 -0.169 0.000 2.572 45 G HA2 0.070 4.030 3.960 -0.000 0.000 0.214 45 G HA3 0.070 4.030 3.960 -0.000 0.000 0.214 45 G C -0.382 174.098 174.900 -0.700 0.000 1.246 45 G CA 0.117 45.012 45.100 -0.342 0.000 0.835 45 G HN 0.448 nan 8.290 nan 0.000 0.551 46 F N -0.260 119.720 119.950 0.050 0.000 2.608 46 F HA 0.440 4.971 4.527 0.007 0.000 0.309 46 F C -0.225 175.613 175.800 0.063 0.000 1.103 46 F CA -1.211 56.817 58.000 0.047 0.000 0.954 46 F CB 1.557 40.583 39.000 0.044 0.000 1.267 46 F HN -0.053 nan 8.300 nan 0.000 0.444 47 N N 0.256 119.115 118.700 0.265 0.000 2.364 47 N HA 0.195 4.935 4.740 -0.000 0.000 0.264 47 N C 1.194 176.818 175.510 0.190 0.000 1.263 47 N CA 0.379 53.561 53.050 0.220 0.000 0.959 47 N CB 0.996 39.584 38.487 0.168 0.000 1.204 47 N HN 0.910 nan 8.380 nan 0.000 0.550 48 G N -0.559 108.273 108.800 0.052 0.000 2.586 48 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.215 48 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.215 48 G C 0.328 175.267 174.900 0.065 0.000 1.128 48 G CA 0.467 45.596 45.100 0.048 0.000 0.774 48 G HN 0.301 nan 8.290 nan 0.000 0.543 49 V N 1.105 121.087 119.914 0.113 0.000 2.432 49 V HA 0.602 4.722 4.120 -0.000 0.000 0.275 49 V C 0.640 176.858 176.094 0.207 0.000 1.043 49 V CA -1.172 61.205 62.300 0.129 0.000 0.925 49 V CB 1.029 32.959 31.823 0.179 0.000 0.985 49 V HN 0.324 nan 8.190 nan 0.000 0.466 50 A N 4.596 127.462 122.820 0.075 0.000 2.451 50 A HA 0.547 4.867 4.320 -0.000 0.000 0.266 50 A C -0.223 177.417 177.584 0.093 0.000 1.119 50 A CA 0.266 52.369 52.037 0.110 0.000 0.786 50 A CB -0.385 18.614 19.000 -0.000 0.000 1.061 50 A HN 0.989 nan 8.150 nan 0.000 0.503 51 H N -0.042 119.148 119.070 0.200 0.000 2.941 51 H HA 0.786 5.342 4.556 -0.000 0.000 0.344 51 H C -0.253 175.134 175.328 0.097 0.000 1.235 51 H CA 0.234 56.342 56.048 0.101 0.000 1.149 51 H CB 1.990 31.744 29.762 -0.013 0.000 1.885 51 H HN 0.906 nan 8.280 nan 0.000 0.558 52 A N 1.258 124.114 122.820 0.060 0.000 2.374 52 A HA 0.569 4.889 4.320 -0.000 0.000 0.305 52 A C -1.571 176.002 177.584 -0.019 0.000 1.053 52 A CA -0.537 51.509 52.037 0.016 0.000 0.726 52 A CB 0.798 19.720 19.000 -0.131 0.000 1.229 52 A HN 0.344 nan 8.150 nan 0.000 0.431 53 L N 1.250 122.505 121.223 0.053 0.000 2.375 53 L HA 0.814 5.154 4.340 -0.000 0.000 0.271 53 L C 0.891 177.759 176.870 -0.002 0.000 1.107 53 L CA 0.603 55.480 54.840 0.061 0.000 0.806 53 L CB 1.406 43.570 42.059 0.176 0.000 1.146 53 L HN 0.945 nan 8.230 nan 0.000 0.447 54 T N 1.023 115.568 114.554 -0.016 0.000 2.645 54 T HA 0.791 5.141 4.350 -0.000 0.000 0.300 54 T C -1.215 173.491 174.700 0.011 0.000 1.210 54 T CA -0.016 62.041 62.100 -0.071 0.000 1.034 54 T CB 1.160 69.883 68.868 -0.241 0.000 1.537 54 T HN 0.730 nan 8.240 nan 0.000 0.492 55 A N 0.035 122.840 122.820 -0.025 0.000 2.340 55 A HA 0.605 4.925 4.320 -0.000 0.000 0.268 55 A C 1.521 179.112 177.584 0.011 0.000 1.100 55 A CA 0.322 52.379 52.037 0.033 0.000 0.803 55 A CB 0.061 19.060 19.000 -0.002 0.000 1.043 55 A HN 1.073 nan 8.150 nan 0.000 0.488 56 G N -0.535 108.315 108.800 0.082 0.000 2.408 56 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 56 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 56 G C 1.360 176.245 174.900 -0.025 0.000 1.150 56 G CA 1.197 46.360 45.100 0.105 0.000 0.776 56 G HN 0.975 nan 8.290 nan 0.000 0.542 57 H N -0.160 118.641 119.070 -0.448 0.000 2.489 57 H HA -0.078 4.478 4.556 -0.000 0.000 0.293 57 H C 2.110 177.255 175.328 -0.305 0.000 1.066 57 H CA 1.429 56.978 56.048 -0.833 0.000 1.305 57 H CB 0.066 28.993 29.762 -1.391 0.000 1.386 57 H HN 0.354 nan 8.280 nan 0.000 0.551 58 c N 0.486 118.973 118.600 -0.188 0.000 2.576 58 c HA -0.002 4.568 4.570 -0.000 0.000 0.281 58 c C 1.836 176.003 174.090 0.127 0.000 1.292 58 c CA 0.679 56.985 56.329 -0.037 0.000 1.697 58 c CB -0.751 41.728 42.510 -0.052 0.000 2.109 58 c HN 0.692 nan 8.230 nan 0.000 0.497 63 I N 0.112 120.705 120.570 0.039 0.000 2.127 63 I HA -0.174 3.996 4.170 -0.000 0.000 0.241 63 I C 1.305 177.412 176.117 -0.016 0.000 1.075 63 I CA 1.587 62.879 61.300 -0.013 0.000 1.334 63 I CB -0.040 37.931 38.000 -0.048 0.000 1.040 63 I HN 0.207 nan 8.210 nan 0.000 0.405 64 S N -1.600 114.131 115.700 0.051 0.000 3.813 64 S HA 0.201 4.671 4.470 -0.000 0.000 0.309 64 S C -0.486 174.200 174.600 0.143 0.000 1.136 64 S CA 0.024 58.211 58.200 -0.021 0.000 1.190 64 S CB 0.482 63.512 63.200 -0.284 0.000 1.582 64 S HN 0.181 nan 8.310 nan 0.000 0.647 65 S N 0.546 116.212 115.700 -0.058 0.000 4.620 65 S HA -0.143 4.327 4.470 -0.000 0.000 0.552 65 S C -0.899 173.481 174.600 -0.367 0.000 0.994 65 S CA 1.153 59.296 58.200 -0.096 0.000 0.991 65 S CB -0.922 62.213 63.200 -0.107 0.000 1.522 65 S HN 0.393 nan 8.310 nan 0.000 0.402 85 I N 0.291 120.938 120.570 0.129 0.000 3.728 85 I HA 0.716 4.886 4.170 -0.000 0.000 0.307 85 I C 1.000 177.131 176.117 0.022 0.000 1.276 85 I CA 0.385 61.723 61.300 0.064 0.000 1.285 85 I CB 0.450 38.437 38.000 -0.022 0.000 1.038 85 I HN 0.641 nan 8.210 nan 0.000 0.445 86 G N 0.637 109.476 108.800 0.066 0.000 2.368 86 G HA2 0.166 4.126 3.960 -0.000 0.000 0.269 86 G HA3 0.166 4.126 3.960 -0.000 0.000 0.269 86 G C -1.159 173.796 174.900 0.091 0.000 1.291 86 G CA -0.398 44.721 45.100 0.032 0.000 0.903 86 G HN 0.015 nan 8.290 nan 0.000 0.483 87 T N 0.946 115.528 114.554 0.046 0.000 2.795 87 T HA 0.567 4.917 4.350 -0.000 0.000 0.282 87 T C 0.511 175.250 174.700 0.065 0.000 0.980 87 T CA -0.468 61.681 62.100 0.082 0.000 1.012 87 T CB 1.518 70.411 68.868 0.042 0.000 0.936 87 T HN 0.676 nan 8.240 nan 0.000 0.457 88 R N 1.896 122.477 120.500 0.135 0.000 2.522 88 R HA 0.132 4.472 4.340 -0.000 0.000 0.284 88 R C 0.840 177.156 176.300 0.027 0.000 1.032 88 R CA 0.419 56.553 56.100 0.057 0.000 1.049 88 R CB 0.250 30.637 30.300 0.144 0.000 0.956 88 R HN 0.847 nan 8.270 nan 0.000 0.422 89 T N 0.138 114.680 114.554 -0.020 0.000 3.043 89 T HA 0.344 4.694 4.350 -0.000 0.000 0.272 89 T C 0.294 174.950 174.700 -0.074 0.000 0.990 89 T CA 0.030 62.120 62.100 -0.017 0.000 0.897 89 T CB 0.856 69.742 68.868 0.029 0.000 1.111 89 T HN 0.632 nan 8.240 nan 0.000 0.529 90 G N -0.477 108.260 108.800 -0.105 0.000 2.655 90 G HA2 0.513 4.473 3.960 -0.000 0.000 0.296 90 G HA3 0.513 4.473 3.960 -0.000 0.000 0.296 90 G C -1.442 173.504 174.900 0.076 0.000 1.485 90 G CA -0.165 44.907 45.100 -0.047 0.000 0.869 90 G HN 0.294 nan 8.290 nan 0.000 0.540 100 N N -0.577 117.947 118.700 -0.294 0.000 2.405 100 N HA -0.173 4.567 4.740 -0.000 0.000 0.218 100 N C -0.281 175.214 175.510 -0.025 0.000 0.237 100 N CA 2.517 55.549 53.050 -0.030 0.000 4.183 100 N CB -1.813 36.685 38.487 0.019 0.000 0.836 100 N HN 0.664 nan 8.380 nan 0.000 0.223 101 N N -0.152 118.486 118.700 -0.103 0.000 2.604 101 N HA 0.468 5.208 4.740 -0.000 0.000 0.297 101 N C -1.321 174.179 175.510 -0.016 0.000 1.266 101 N CA -0.198 52.773 53.050 -0.131 0.000 0.961 101 N CB 0.756 38.942 38.487 -0.502 0.000 1.166 101 N HN 0.385 nan 8.380 nan 0.000 0.601 102 D N 0.050 120.468 120.400 0.031 0.000 2.846 102 D HA 0.174 4.814 4.640 -0.000 0.000 0.279 102 D C -1.821 174.608 176.300 0.214 0.000 1.222 102 D CA -0.247 53.906 54.000 0.255 0.000 0.769 102 D CB -0.109 40.918 40.800 0.378 0.000 1.299 102 D HN 0.566 nan 8.370 nan 0.000 0.537 103 Y N -1.188 119.249 120.300 0.228 0.000 2.597 103 Y HA 0.863 5.414 4.550 0.002 0.000 0.340 103 Y C -0.228 175.800 175.900 0.213 0.000 1.097 103 Y CA -1.319 56.900 58.100 0.198 0.000 1.037 103 Y CB 1.587 40.169 38.460 0.202 0.000 1.305 103 Y HN 0.061 nan 8.280 nan 0.000 0.463 104 G N 1.287 110.346 108.800 0.431 0.000 2.660 104 G HA2 0.617 4.577 3.960 -0.000 0.000 0.290 104 G HA3 0.617 4.577 3.960 -0.000 0.000 0.290 104 G C -2.506 172.422 174.900 0.046 0.000 1.432 104 G CA -0.983 44.255 45.100 0.230 0.000 0.807 104 G HN 1.011 nan 8.290 nan 0.000 0.485 105 I N -0.320 120.151 120.570 -0.165 0.000 2.722 105 I HA 0.689 4.859 4.170 -0.000 0.000 0.295 105 I C -1.494 174.500 176.117 -0.204 0.000 1.161 105 I CA -1.333 59.817 61.300 -0.250 0.000 1.032 105 I CB 2.165 39.829 38.000 -0.561 0.000 1.244 105 I HN 0.415 nan 8.210 nan 0.000 0.421 106 I N 6.362 126.835 120.570 -0.163 0.000 2.466 106 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 106 I C -0.353 175.685 176.117 -0.131 0.000 1.026 106 I CA -0.657 60.543 61.300 -0.167 0.000 1.078 106 I CB 1.927 39.736 38.000 -0.319 0.000 1.249 106 I HN 0.518 nan 8.210 nan 0.000 0.429 107 R N 5.325 125.747 120.500 -0.130 0.000 2.340 107 R HA 0.266 4.606 4.340 -0.000 0.000 0.300 107 R C -0.358 175.788 176.300 -0.256 0.000 1.069 107 R CA -0.419 55.453 56.100 -0.381 0.000 0.984 107 R CB 0.548 30.638 30.300 -0.350 0.000 1.003 107 R HN 0.560 nan 8.270 nan 0.000 0.459 108 H N 2.396 121.338 119.070 -0.214 0.000 2.764 108 H HA -0.001 4.555 4.556 -0.001 0.000 0.341 108 H C 0.671 175.947 175.328 -0.087 0.000 1.072 108 H CA 0.295 56.280 56.048 -0.105 0.000 1.444 108 H CB 1.733 31.445 29.762 -0.083 0.000 1.458 108 H HN 0.707 nan 8.280 nan 0.000 0.572 109 S N 2.016 117.761 115.700 0.075 0.000 2.406 109 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 109 S C 0.995 175.621 174.600 0.043 0.000 1.020 109 S CA 0.695 58.919 58.200 0.041 0.000 0.965 109 S CB 0.008 63.231 63.200 0.038 0.000 0.798 109 S HN 0.570 nan 8.310 nan 0.000 0.488 110 N N 0.953 119.699 118.700 0.076 0.000 2.626 110 N HA 0.299 5.039 4.740 -0.000 0.000 0.249 110 N C -2.318 173.166 175.510 -0.042 0.000 1.021 110 N CA -2.294 50.768 53.050 0.020 0.000 0.886 110 N CB 1.464 39.962 38.487 0.019 0.000 1.149 110 N HN -0.130 nan 8.380 nan 0.000 0.517 111 P HA -0.102 nan 4.420 nan 0.000 0.221 111 P C 0.833 178.032 177.300 -0.169 0.000 1.145 111 P CA 0.793 63.818 63.100 -0.125 0.000 0.795 111 P CB 0.199 31.859 31.700 -0.067 0.000 0.775 112 A N 0.221 122.970 122.820 -0.118 0.000 2.067 112 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 112 A C 2.269 179.765 177.584 -0.146 0.000 1.158 112 A CA 1.492 53.464 52.037 -0.110 0.000 0.661 112 A CB -1.195 17.762 19.000 -0.071 0.000 0.801 112 A HN 0.236 nan 8.150 nan 0.000 0.452 113 A N -0.483 122.220 122.820 -0.196 0.000 2.167 113 A HA 0.488 4.808 4.320 -0.000 0.000 0.214 113 A C 1.472 178.854 177.584 -0.337 0.000 1.151 113 A CA 0.716 52.631 52.037 -0.203 0.000 0.735 113 A CB -0.594 18.344 19.000 -0.103 0.000 0.802 113 A HN 0.963 nan 8.150 nan 0.000 0.467 114 A N 1.174 123.687 122.820 -0.512 0.000 2.981 114 A HA 0.323 4.643 4.320 -0.000 0.000 0.280 114 A C -0.224 177.268 177.584 -0.154 0.000 1.797 114 A CA -0.205 51.582 52.037 -0.417 0.000 1.456 114 A CB -0.690 18.074 19.000 -0.393 0.000 1.057 114 A HN 0.260 nan 8.150 nan 0.000 0.602 115 D N 2.488 122.831 120.400 -0.094 0.000 2.338 115 D HA 0.258 4.898 4.640 -0.000 0.000 0.255 115 D C 1.105 177.401 176.300 -0.007 0.000 1.237 115 D CA 0.326 54.288 54.000 -0.064 0.000 0.883 115 D CB 0.903 41.658 40.800 -0.075 0.000 1.087 115 D HN 0.348 nan 8.370 nan 0.000 0.485 116 G N 4.430 113.225 108.800 -0.007 0.000 3.392 116 G HA2 0.098 4.057 3.960 -0.000 0.000 0.247 116 G HA3 0.098 4.057 3.960 -0.000 0.000 0.247 116 G C 0.402 175.328 174.900 0.043 0.000 1.161 116 G CA -0.213 44.906 45.100 0.033 0.000 1.739 116 G HN 0.395 nan 8.290 nan 0.000 0.619 117 R N -1.508 119.029 120.500 0.062 0.000 2.846 117 R HA 0.628 4.968 4.340 -0.000 0.000 0.263 117 R C -1.566 174.795 176.300 0.100 0.000 1.080 117 R CA -0.906 55.243 56.100 0.082 0.000 0.961 117 R CB 1.900 32.259 30.300 0.098 0.000 1.231 117 R HN 0.002 nan 8.270 nan 0.000 0.465 118 V N 1.407 121.340 119.914 0.032 0.000 2.540 118 V HA 0.258 4.378 4.120 -0.000 0.000 0.302 118 V C -1.066 175.051 176.094 0.039 0.000 1.035 118 V CA -0.824 61.417 62.300 -0.098 0.000 0.873 118 V CB 1.454 32.936 31.823 -0.568 0.000 0.992 118 V HN 0.544 nan 8.190 nan 0.000 0.428 119 Y N 3.485 123.722 120.300 -0.105 0.000 2.346 119 Y HA 0.435 4.984 4.550 -0.001 0.000 0.330 119 Y C 1.081 176.844 175.900 -0.229 0.000 1.178 119 Y CA 0.730 58.621 58.100 -0.348 0.000 1.331 119 Y CB 1.075 39.344 38.460 -0.317 0.000 1.253 119 Y HN 0.870 nan 8.280 nan 0.000 0.529 120 S N 2.922 118.618 115.700 -0.007 0.000 3.502 120 S HA -0.244 4.226 4.470 -0.000 0.000 0.390 120 S C -1.289 173.235 174.600 -0.127 0.000 1.749 120 S CA 1.031 59.265 58.200 0.056 0.000 1.514 120 S CB -0.298 62.920 63.200 0.030 0.000 0.513 120 S HN 0.652 nan 8.310 nan 0.000 0.501 121 Y N 0.136 120.483 120.300 0.077 0.000 2.553 121 Y HA 0.511 5.060 4.550 -0.001 0.000 0.347 121 Y C -0.030 175.879 175.900 0.014 0.000 1.019 121 Y CA -0.791 57.348 58.100 0.065 0.000 1.032 121 Y CB 1.645 40.163 38.460 0.095 0.000 1.284 121 Y HN 0.662 nan 8.280 nan 0.000 0.466 122 Q N 1.837 121.711 119.800 0.125 0.000 2.290 122 Q HA 0.306 4.646 4.340 -0.000 0.000 0.259 122 Q C -1.399 174.621 176.000 0.033 0.000 0.941 122 Q CA -0.552 55.279 55.803 0.048 0.000 0.912 122 Q CB 1.259 29.970 28.738 -0.045 0.000 1.244 122 Q HN 0.556 nan 8.270 nan 0.000 0.441 123 D N 3.150 123.580 120.400 0.050 0.000 2.345 123 D HA 0.239 4.879 4.640 -0.000 0.000 0.247 123 D C -0.581 175.732 176.300 0.022 0.000 1.108 123 D CA -0.185 53.834 54.000 0.032 0.000 0.894 123 D CB 0.647 41.464 40.800 0.028 0.000 1.203 123 D HN 0.510 nan 8.370 nan 0.000 0.430 124 I N 2.691 123.273 120.570 0.019 0.000 2.404 124 I HA 0.167 4.337 4.170 -0.000 0.000 0.293 124 I C 1.376 177.492 176.117 -0.002 0.000 0.992 124 I CA -0.261 61.046 61.300 0.012 0.000 1.149 124 I CB 1.275 39.292 38.000 0.029 0.000 1.315 124 I HN 0.603 nan 8.210 nan 0.000 0.446 125 T N 0.192 114.740 114.554 -0.011 0.000 2.980 125 T HA 0.150 4.500 4.350 -0.000 0.000 0.252 125 T C 0.720 175.402 174.700 -0.031 0.000 0.962 125 T CA 0.104 62.196 62.100 -0.014 0.000 0.932 125 T CB 0.713 69.581 68.868 -0.000 0.000 1.188 125 T HN 0.533 nan 8.240 nan 0.000 0.500 126 T N 0.633 115.159 114.554 -0.046 0.000 2.778 126 T HA 0.752 5.102 4.350 -0.000 0.000 0.293 126 T C -1.868 172.767 174.700 -0.110 0.000 1.144 126 T CA -0.148 61.916 62.100 -0.061 0.000 1.010 126 T CB 1.576 70.427 68.868 -0.028 0.000 1.325 126 T HN 0.582 nan 8.240 nan 0.000 0.515 127 A N 0.236 122.995 122.820 -0.102 0.000 2.355 127 A HA 0.937 5.257 4.320 -0.000 0.000 0.324 127 A C 0.157 177.704 177.584 -0.061 0.000 1.117 127 A CA -0.085 51.873 52.037 -0.132 0.000 0.785 127 A CB 1.358 20.272 19.000 -0.143 0.000 1.254 127 A HN 1.167 nan 8.150 nan 0.000 0.453 128 G N 0.441 109.218 108.800 -0.039 0.000 2.921 128 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 128 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 128 G C -1.466 173.449 174.900 0.024 0.000 1.370 128 G CA -0.722 44.382 45.100 0.007 0.000 0.847 128 G HN 0.627 nan 8.290 nan 0.000 0.532 129 N N 0.111 118.845 118.700 0.057 0.000 2.405 129 N HA 0.583 5.323 4.740 -0.000 0.000 0.299 129 N C 0.122 175.689 175.510 0.095 0.000 1.075 129 N CA -0.209 52.883 53.050 0.071 0.000 0.884 129 N CB 2.124 40.657 38.487 0.077 0.000 1.194 129 N HN 0.740 nan 8.380 nan 0.000 0.491 130 A N 1.458 124.309 122.820 0.052 0.000 2.332 130 A HA 0.617 4.937 4.320 -0.000 0.000 0.258 130 A C -0.529 177.100 177.584 0.074 0.000 1.087 130 A CA -0.176 51.843 52.037 -0.029 0.000 0.802 130 A CB -0.141 18.816 19.000 -0.072 0.000 1.042 130 A HN 0.637 nan 8.150 nan 0.000 0.489 131 F N -0.660 119.287 119.950 -0.004 0.000 2.576 131 F HA 0.622 5.148 4.527 -0.003 0.000 0.313 131 F C -0.561 175.236 175.800 -0.005 0.000 1.078 131 F CA -1.462 56.537 58.000 -0.000 0.000 0.921 131 F CB 0.849 39.848 39.000 -0.003 0.000 1.232 131 F HN 0.277 nan 8.300 nan 0.000 0.459 132 V N 3.070 123.099 119.914 0.192 0.000 2.540 132 V HA 0.372 4.492 4.120 -0.000 0.000 0.297 132 V C 1.058 177.236 176.094 0.139 0.000 1.024 132 V CA 1.483 63.839 62.300 0.094 0.000 1.105 132 V CB 0.190 32.068 31.823 0.091 0.000 0.938 132 V HN 1.406 nan 8.190 nan 0.000 0.482 133 G N 3.419 112.232 108.800 0.021 0.000 2.176 133 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.232 133 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.232 133 G C 0.246 175.108 174.900 -0.063 0.000 0.986 133 G CA 0.278 45.395 45.100 0.027 0.000 0.643 133 G HN 0.766 nan 8.290 nan 0.000 0.522 134 Q N 0.713 120.299 119.800 -0.357 0.000 2.332 134 Q HA 0.604 4.944 4.340 -0.000 0.000 0.263 134 Q C 0.666 176.462 176.000 -0.338 0.000 0.979 134 Q CA 0.212 55.637 55.803 -0.631 0.000 0.885 134 Q CB 0.681 28.605 28.738 -1.356 0.000 1.218 134 Q HN 0.935 nan 8.270 nan 0.000 0.405 135 A N 4.076 126.757 122.820 -0.231 0.000 2.404 135 A HA 0.459 4.779 4.320 -0.000 0.000 0.273 135 A C -0.334 177.107 177.584 -0.239 0.000 1.144 135 A CA -0.301 51.629 52.037 -0.177 0.000 0.806 135 A CB -0.077 18.859 19.000 -0.106 0.000 1.080 135 A HN 0.634 nan 8.150 nan 0.000 0.509 136 V N 0.587 120.340 119.914 -0.268 0.000 3.141 136 V HA 0.787 4.907 4.120 -0.000 0.000 0.312 136 V C -0.714 175.138 176.094 -0.404 0.000 1.157 136 V CA -0.892 61.196 62.300 -0.355 0.000 1.041 136 V CB 1.599 33.202 31.823 -0.366 0.000 1.071 136 V HN 0.877 nan 8.190 nan 0.000 0.441 137 Q N 0.716 120.142 119.800 -0.623 0.000 2.423 137 Q HA 0.644 4.984 4.340 -0.000 0.000 0.278 137 Q C -1.265 174.399 176.000 -0.561 0.000 1.097 137 Q CA -0.802 54.616 55.803 -0.642 0.000 0.809 137 Q CB 3.348 31.561 28.738 -0.876 0.000 1.391 137 Q HN 0.811 nan 8.270 nan 0.000 0.428 138 R N 0.677 121.051 120.500 -0.210 0.000 2.686 138 R HA 0.587 4.927 4.340 -0.000 0.000 0.283 138 R C -1.565 174.813 176.300 0.131 0.000 0.978 138 R CA -0.256 55.855 56.100 0.020 0.000 0.897 138 R CB 2.171 32.506 30.300 0.058 0.000 1.192 138 R HN 0.585 nan 8.270 nan 0.000 0.457 139 S N 1.641 117.465 115.700 0.207 0.000 2.502 139 S HA 0.824 5.294 4.470 -0.000 0.000 0.304 139 S C -1.033 173.616 174.600 0.080 0.000 1.097 139 S CA -0.361 57.921 58.200 0.137 0.000 1.045 139 S CB 1.638 64.917 63.200 0.131 0.000 1.019 139 S HN 0.838 nan 8.310 nan 0.000 0.481 140 G N 1.171 110.005 108.800 0.058 0.000 2.698 140 G HA2 0.412 4.372 3.960 -0.000 0.000 0.293 140 G HA3 0.412 4.372 3.960 -0.000 0.000 0.293 140 G C 0.424 175.352 174.900 0.046 0.000 1.437 140 G CA -0.122 45.007 45.100 0.048 0.000 0.852 140 G HN 0.928 nan 8.290 nan 0.000 0.499 141 S N -0.446 115.281 115.700 0.044 0.000 2.515 141 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 141 S C 1.653 176.275 174.600 0.037 0.000 0.987 141 S CA 1.853 60.081 58.200 0.048 0.000 0.936 141 S CB 0.015 63.243 63.200 0.047 0.000 0.766 141 S HN 0.457 nan 8.310 nan 0.000 0.528 142 T N 2.047 116.619 114.554 0.029 0.000 2.980 142 T HA 0.127 4.477 4.350 -0.000 0.000 0.239 142 T C 1.185 175.896 174.700 0.019 0.000 1.011 142 T CA 1.204 63.317 62.100 0.022 0.000 1.171 142 T CB -0.241 68.636 68.868 0.016 0.000 0.873 142 T HN 0.765 nan 8.240 nan 0.000 0.431 157 L N 1.487 122.691 121.223 -0.032 0.000 2.307 157 L HA 0.909 5.249 4.340 -0.000 0.000 0.284 157 L C -0.277 176.578 176.870 -0.025 0.000 1.023 157 L CA -0.614 54.216 54.840 -0.017 0.000 0.810 157 L CB 1.244 43.279 42.059 -0.040 0.000 1.231 157 L HN 0.518 nan 8.230 nan 0.000 0.423 158 R N 2.641 123.124 120.500 -0.028 0.000 2.808 158 R HA 0.710 5.050 4.340 -0.000 0.000 0.272 158 R C -1.136 175.113 176.300 -0.086 0.000 0.995 158 R CA -0.667 55.406 56.100 -0.044 0.000 0.917 158 R CB 1.952 32.239 30.300 -0.023 0.000 1.217 158 R HN 0.798 nan 8.270 nan 0.000 0.471 159 S N -1.078 114.567 115.700 -0.091 0.000 2.671 159 S HA 0.963 5.433 4.470 -0.000 0.000 0.299 159 S C 0.044 174.579 174.600 -0.109 0.000 1.116 159 S CA -0.212 57.910 58.200 -0.130 0.000 0.912 159 S CB 2.869 65.992 63.200 -0.130 0.000 1.130 159 S HN 0.887 nan 8.310 nan 0.000 0.501 160 G N 0.270 108.990 108.800 -0.133 0.000 2.435 160 G HA2 0.598 4.558 3.960 -0.000 0.000 0.228 160 G HA3 0.598 4.558 3.960 -0.000 0.000 0.228 160 G C -1.062 173.756 174.900 -0.137 0.000 1.198 160 G CA -0.037 44.996 45.100 -0.111 0.000 0.948 160 G HN 1.877 nan 8.290 nan 0.000 0.487 161 S N -1.607 114.017 115.700 -0.127 0.000 2.607 161 S HA 0.682 5.152 4.470 -0.000 0.000 0.273 161 S C -0.950 173.568 174.600 -0.137 0.000 1.148 161 S CA -0.586 57.528 58.200 -0.145 0.000 0.833 161 S CB 1.559 64.693 63.200 -0.110 0.000 1.130 161 S HN 1.248 nan 8.310 nan 0.000 0.470 162 V N 2.522 122.337 119.914 -0.164 0.000 2.508 162 V HA 0.346 4.466 4.120 -0.000 0.000 0.281 162 V C 1.527 177.579 176.094 -0.070 0.000 1.041 162 V CA 0.484 62.706 62.300 -0.129 0.000 1.016 162 V CB 0.537 32.257 31.823 -0.172 0.000 0.984 162 V HN 1.189 nan 8.190 nan 0.000 0.478 163 T N 0.434 114.963 114.554 -0.043 0.000 2.985 163 T HA 0.468 4.818 4.350 -0.000 0.000 0.254 163 T C 0.586 175.296 174.700 0.016 0.000 1.021 163 T CA 0.396 62.487 62.100 -0.014 0.000 0.957 163 T CB 0.592 69.445 68.868 -0.025 0.000 1.047 163 T HN 1.021 nan 8.240 nan 0.000 0.511 164 G N 0.467 109.285 108.800 0.030 0.000 2.632 164 G HA2 0.595 4.555 3.960 -0.000 0.000 0.292 164 G HA3 0.595 4.555 3.960 -0.000 0.000 0.292 164 G C -2.082 172.869 174.900 0.085 0.000 1.465 164 G CA -0.944 44.194 45.100 0.064 0.000 0.824 164 G HN 0.295 nan 8.290 nan 0.000 0.509 165 L N -0.209 121.068 121.223 0.091 0.000 2.333 165 L HA 0.535 4.875 4.340 -0.000 0.000 0.263 165 L C 0.847 177.780 176.870 0.104 0.000 1.014 165 L CA -0.907 53.994 54.840 0.101 0.000 0.820 165 L CB 2.169 44.280 42.059 0.086 0.000 1.352 165 L HN 0.888 nan 8.230 nan 0.000 0.421 166 N N 0.675 119.442 118.700 0.111 0.000 2.727 166 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 166 N C -0.358 175.212 175.510 0.100 0.000 1.048 166 N CA 0.501 53.613 53.050 0.103 0.000 0.714 166 N CB -0.069 38.467 38.487 0.082 0.000 0.959 166 N HN 0.733 nan 8.380 nan 0.000 0.544 167 A N 0.175 123.063 122.820 0.115 0.000 2.354 167 A HA 0.458 4.777 4.320 -0.000 0.000 0.269 167 A C 0.488 178.055 177.584 -0.029 0.000 1.109 167 A CA 0.125 52.209 52.037 0.078 0.000 0.800 167 A CB 0.677 19.792 19.000 0.192 0.000 1.045 167 A HN 0.290 nan 8.150 nan 0.000 0.489 168 T N 2.066 116.567 114.554 -0.088 0.000 2.771 168 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 168 T C -0.333 174.111 174.700 -0.427 0.000 0.954 168 T CA -0.115 61.854 62.100 -0.218 0.000 1.045 168 T CB 0.650 69.465 68.868 -0.087 0.000 0.917 168 T HN 0.436 nan 8.240 nan 0.000 0.484 169 V N 4.564 124.094 119.914 -0.640 0.000 2.444 169 V HA 0.410 4.530 4.120 -0.000 0.000 0.294 169 V C -0.011 175.573 176.094 -0.850 0.000 1.022 169 V CA -1.142 60.636 62.300 -0.869 0.000 0.850 169 V CB 1.622 32.692 31.823 -1.254 0.000 0.992 169 V HN 0.740 nan 8.190 nan 0.000 0.426 170 N N 3.307 121.636 118.700 -0.617 0.000 2.439 170 N HA 0.291 5.031 4.740 -0.000 0.000 0.249 170 N C -0.277 175.044 175.510 -0.315 0.000 1.003 170 N CA -0.202 52.600 53.050 -0.413 0.000 0.942 170 N CB 0.697 39.039 38.487 -0.242 0.000 1.115 170 N HN 0.685 nan 8.380 nan 0.000 0.505 171 Y N 2.527 122.740 120.300 -0.145 0.000 2.583 171 Y HA 0.184 4.733 4.550 -0.001 0.000 0.294 171 Y C 1.866 177.733 175.900 -0.055 0.000 1.170 171 Y CA -0.188 57.858 58.100 -0.089 0.000 1.265 171 Y CB 0.191 38.621 38.460 -0.049 0.000 1.119 171 Y HN 0.773 nan 8.280 nan 0.000 0.522 172 G N 1.210 110.043 108.800 0.055 0.000 2.596 172 G HA2 -0.479 3.481 3.960 -0.000 0.000 0.304 172 G HA3 -0.479 3.481 3.960 -0.000 0.000 0.304 172 G C 1.434 176.361 174.900 0.044 0.000 1.189 172 G CA 0.952 46.073 45.100 0.034 0.000 0.986 172 G HN 0.504 nan 8.290 nan 0.000 0.548 173 S N -0.535 115.196 115.700 0.051 0.000 2.419 173 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 173 S C 2.226 176.877 174.600 0.085 0.000 1.019 173 S CA 2.246 60.479 58.200 0.054 0.000 0.982 173 S CB -0.266 62.964 63.200 0.049 0.000 0.789 173 S HN 1.036 nan 8.310 nan 0.000 0.490 174 S N 1.012 116.788 115.700 0.126 0.000 2.522 174 S HA 0.473 4.943 4.470 -0.000 0.000 0.227 174 S C 1.103 175.788 174.600 0.143 0.000 0.986 174 S CA 0.399 58.729 58.200 0.217 0.000 0.929 174 S CB -0.482 62.871 63.200 0.255 0.000 0.769 174 S HN 1.182 nan 8.310 nan 0.000 0.529 175 G N 0.809 109.638 108.800 0.049 0.000 2.566 175 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.599 175 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.599 175 G C -1.291 173.511 174.900 -0.163 0.000 1.292 175 G CA -0.970 44.075 45.100 -0.093 0.000 0.922 175 G HN 0.162 nan 8.290 nan 0.000 0.514 176 I N 0.272 120.667 120.570 -0.293 0.000 2.441 176 I HA 0.622 4.792 4.170 -0.000 0.000 0.295 176 I C 0.746 176.480 176.117 -0.638 0.000 0.994 176 I CA -0.989 60.012 61.300 -0.498 0.000 1.144 176 I CB 1.702 39.400 38.000 -0.504 0.000 1.314 176 I HN 1.038 nan 8.210 nan 0.000 0.445 177 V N 3.327 122.813 119.914 -0.713 0.000 2.581 177 V HA 0.664 4.784 4.120 -0.000 0.000 0.303 177 V C -1.189 174.485 176.094 -0.700 0.000 1.041 177 V CA -0.667 61.313 62.300 -0.533 0.000 0.907 177 V CB 1.385 33.076 31.823 -0.219 0.000 0.994 177 V HN 0.557 nan 8.190 nan 0.000 0.442 178 Y N 1.471 121.707 120.300 -0.107 0.000 2.549 178 Y HA 0.760 5.309 4.550 -0.001 0.000 0.339 178 Y C 1.220 177.111 175.900 -0.014 0.000 1.053 178 Y CA -0.120 57.937 58.100 -0.073 0.000 1.105 178 Y CB 2.065 40.490 38.460 -0.058 0.000 1.258 178 Y HN 1.186 nan 8.280 nan 0.000 0.478 179 G N 1.744 110.650 108.800 0.176 0.000 2.273 179 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.280 179 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.280 179 G C -0.388 174.596 174.900 0.140 0.000 1.047 179 G CA -0.334 44.851 45.100 0.140 0.000 0.869 179 G HN 0.273 nan 8.290 nan 0.000 0.502 180 M N -0.296 119.384 119.600 0.133 0.000 2.274 180 M HA 0.472 4.952 4.480 -0.000 0.000 0.344 180 M C 1.078 177.524 176.300 0.244 0.000 1.161 180 M CA -0.962 54.457 55.300 0.198 0.000 1.126 180 M CB 0.749 33.469 32.600 0.201 0.000 1.522 180 M HN 0.097 nan 8.290 nan 0.000 0.461 181 I N 1.734 122.469 120.570 0.275 0.000 2.529 181 I HA 0.105 4.275 4.170 -0.000 0.000 0.284 181 I C 0.489 176.778 176.117 0.288 0.000 1.082 181 I CA -0.078 61.364 61.300 0.236 0.000 1.406 181 I CB 0.647 38.767 38.000 0.201 0.000 1.405 181 I HN 0.626 nan 8.210 nan 0.000 0.548 182 Q N 5.462 125.363 119.800 0.169 0.000 2.312 182 Q HA 0.587 4.927 4.340 -0.000 0.000 0.263 182 Q C -0.873 175.103 176.000 -0.040 0.000 0.995 182 Q CA -0.624 55.192 55.803 0.023 0.000 0.853 182 Q CB 1.980 30.768 28.738 0.082 0.000 1.300 182 Q HN 0.783 nan 8.270 nan 0.000 0.448 183 T N 0.244 114.736 114.554 -0.103 0.000 2.865 183 T HA 0.543 4.893 4.350 -0.000 0.000 0.294 183 T C -0.579 174.057 174.700 -0.106 0.000 1.119 183 T CA -0.916 61.139 62.100 -0.074 0.000 1.007 183 T CB 1.280 70.114 68.868 -0.057 0.000 1.225 183 T HN 0.787 nan 8.240 nan 0.000 0.515 191 c N 2.668 121.267 118.600 -0.001 0.000 2.553 191 c HA 0.773 5.343 4.570 -0.000 0.000 0.345 191 c C -2.216 171.885 174.090 0.019 0.000 1.369 191 c CA -1.393 54.937 56.329 0.001 0.000 2.447 191 c CB 0.298 42.805 42.510 -0.005 0.000 2.358 191 c HN 0.712 nan 8.230 nan 0.000 0.676 192 P HA 0.445 nan 4.420 nan 0.000 0.281 192 P C 0.843 178.142 177.300 -0.001 0.000 1.252 192 P CA 1.864 64.955 63.100 -0.015 0.000 0.778 192 P CB 0.837 32.529 31.700 -0.013 0.000 0.895 193 G N 3.052 111.854 108.800 0.004 0.000 2.284 193 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 193 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 193 G C 0.908 175.819 174.900 0.018 0.000 1.009 193 G CA -0.064 45.046 45.100 0.018 0.000 0.625 193 G HN 0.450 nan 8.290 nan 0.000 0.501 194 D N 1.365 121.771 120.400 0.009 0.000 2.317 194 D HA 0.186 4.826 4.640 -0.000 0.000 0.211 194 D C 1.466 177.771 176.300 0.007 0.000 0.966 194 D CA 0.872 54.881 54.000 0.015 0.000 0.876 194 D CB 0.004 40.815 40.800 0.018 0.000 0.927 194 D HN 0.398 nan 8.370 nan 0.000 0.519 195 S N -0.765 114.929 115.700 -0.010 0.000 2.558 195 S HA 0.321 4.791 4.470 -0.000 0.000 0.288 195 S C 1.578 176.172 174.600 -0.011 0.000 1.318 195 S CA 0.651 58.838 58.200 -0.022 0.000 1.056 195 S CB 1.082 64.260 63.200 -0.036 0.000 0.853 195 S HN 0.446 nan 8.310 nan 0.000 0.505 196 G N 1.966 110.764 108.800 -0.003 0.000 2.253 196 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.251 196 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.251 196 G C 0.473 175.363 174.900 -0.018 0.000 0.998 196 G CA -0.044 45.051 45.100 -0.008 0.000 0.621 196 G HN 1.139 nan 8.290 nan 0.000 0.524 197 G N 0.287 109.086 108.800 -0.001 0.000 2.667 197 G HA2 0.487 4.447 3.960 -0.000 0.000 0.250 197 G HA3 0.487 4.447 3.960 -0.000 0.000 0.250 197 G C 0.486 175.364 174.900 -0.036 0.000 1.212 197 G CA 0.781 45.865 45.100 -0.027 0.000 0.874 197 G HN 1.109 nan 8.290 nan 0.000 0.561 198 S N -0.653 114.957 115.700 -0.150 0.000 2.531 198 S HA 0.284 4.754 4.470 -0.000 0.000 0.279 198 S C -0.246 174.485 174.600 0.220 0.000 1.305 198 S CA -0.356 57.715 58.200 -0.213 0.000 1.058 198 S CB 1.376 64.328 63.200 -0.413 0.000 0.899 198 S HN 0.523 nan 8.310 nan 0.000 0.493 199 L N 4.966 126.381 121.223 0.320 0.000 2.325 199 L HA 0.793 5.133 4.340 -0.000 0.000 0.281 199 L C -0.931 176.177 176.870 0.398 0.000 1.004 199 L CA -0.442 54.475 54.840 0.128 0.000 0.823 199 L CB 0.388 42.277 42.059 -0.283 0.000 1.236 199 L HN 0.721 nan 8.230 nan 0.000 0.415 200 F N 3.059 123.041 119.950 0.053 0.000 2.711 200 F HA 0.941 5.466 4.527 -0.004 0.000 0.313 200 F C -1.104 174.690 175.800 -0.009 0.000 1.141 200 F CA -0.872 57.179 58.000 0.085 0.000 0.941 200 F CB 1.671 40.791 39.000 0.199 0.000 1.349 200 F HN 0.498 nan 8.300 nan 0.000 0.464 201 A N 2.022 124.887 122.820 0.076 0.000 2.651 201 A HA 0.727 5.047 4.320 -0.000 0.000 0.290 201 A C 0.128 177.786 177.584 0.125 0.000 1.185 201 A CA -0.191 51.819 52.037 -0.044 0.000 0.746 201 A CB 0.042 18.988 19.000 -0.089 0.000 1.213 201 A HN 2.517 nan 8.150 nan 0.000 0.429 208 T N 2.989 117.602 114.554 0.099 0.000 2.758 208 T HA 0.767 5.117 4.350 -0.000 0.000 0.285 208 T C 0.188 174.915 174.700 0.046 0.000 0.981 208 T CA 0.116 62.241 62.100 0.041 0.000 0.965 208 T CB 1.403 70.297 68.868 0.045 0.000 0.927 208 T HN 0.696 nan 8.240 nan 0.000 0.448 209 A N 3.514 126.253 122.820 -0.135 0.000 2.409 209 A HA 0.604 4.924 4.320 -0.000 0.000 0.262 209 A C 0.732 178.227 177.584 -0.148 0.000 1.113 209 A CA -0.365 51.454 52.037 -0.364 0.000 0.790 209 A CB 0.035 18.318 19.000 -1.196 0.000 1.046 209 A HN 0.977 nan 8.150 nan 0.000 0.496 210 L N 1.979 123.236 121.223 0.057 0.000 2.694 210 L HA 0.433 4.773 4.340 -0.000 0.000 0.228 210 L C 1.114 178.076 176.870 0.153 0.000 1.048 210 L CA 0.583 55.462 54.840 0.066 0.000 0.887 210 L CB 0.327 42.399 42.059 0.022 0.000 1.265 210 L HN 0.823 nan 8.230 nan 0.000 0.492 211 G N -0.078 108.905 108.800 0.306 0.000 2.600 211 G HA2 0.623 4.583 3.960 -0.000 0.000 0.293 211 G HA3 0.623 4.583 3.960 -0.000 0.000 0.293 211 G C -2.059 173.121 174.900 0.465 0.000 1.408 211 G CA -0.553 44.762 45.100 0.359 0.000 0.782 211 G HN -0.118 nan 8.290 nan 0.000 0.482 212 L N 0.836 122.313 121.223 0.424 0.000 2.362 212 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 212 L C 0.241 177.304 176.870 0.323 0.000 0.998 212 L CA -0.834 54.201 54.840 0.325 0.000 0.820 212 L CB 2.252 44.467 42.059 0.259 0.000 1.270 212 L HN 0.488 nan 8.230 nan 0.000 0.415 213 T N 0.478 115.182 114.554 0.251 0.000 2.867 213 T HA -0.006 4.344 4.350 -0.000 0.000 0.297 213 T C 0.876 175.531 174.700 -0.075 0.000 0.989 213 T CA 0.207 62.274 62.100 -0.055 0.000 1.159 213 T CB 1.310 70.174 68.868 -0.007 0.000 0.928 213 T HN 0.757 nan 8.240 nan 0.000 0.538 214 S N 2.048 117.657 115.700 -0.151 0.000 2.517 214 S HA 0.564 5.034 4.470 -0.000 0.000 0.228 214 S C 0.916 175.492 174.600 -0.040 0.000 1.060 214 S CA 0.647 58.848 58.200 0.003 0.000 0.937 214 S CB 0.012 63.316 63.200 0.173 0.000 0.840 214 S HN 1.057 nan 8.310 nan 0.000 0.546 215 G N -1.446 107.377 108.800 0.037 0.000 2.428 215 G HA2 0.541 4.501 3.960 -0.000 0.000 0.305 215 G HA3 0.541 4.501 3.960 -0.000 0.000 0.305 215 G C -0.292 174.750 174.900 0.237 0.000 1.260 215 G CA 0.061 45.205 45.100 0.073 0.000 0.853 215 G HN 1.193 nan 8.290 nan 0.000 0.480 216 G N -1.446 107.539 108.800 0.308 0.000 2.344 216 G HA2 0.678 4.638 3.960 -0.000 0.000 0.282 216 G HA3 0.678 4.638 3.960 -0.000 0.000 0.282 216 G C -0.592 174.435 174.900 0.213 0.000 1.281 216 G CA 1.007 46.305 45.100 0.331 0.000 0.877 216 G HN 2.145 nan 8.290 nan 0.000 0.494 217 S N -1.193 114.595 115.700 0.147 0.000 2.599 217 S HA 0.973 5.443 4.470 -0.000 0.000 0.294 217 S C 0.626 175.252 174.600 0.044 0.000 1.094 217 S CA 0.605 58.862 58.200 0.095 0.000 0.931 217 S CB 1.620 64.889 63.200 0.115 0.000 1.093 217 S HN 2.920 nan 8.310 nan 0.000 0.488 218 G N 1.636 110.456 108.800 0.032 0.000 2.584 218 G HA2 0.073 4.033 3.960 -0.000 0.000 0.229 218 G HA3 0.073 4.033 3.960 -0.000 0.000 0.229 218 G C -0.677 174.229 174.900 0.010 0.000 1.320 218 G CA 0.187 45.297 45.100 0.016 0.000 0.891 218 G HN 2.078 nan 8.290 nan 0.000 0.573 219 N N -3.757 114.946 118.700 0.004 0.000 3.179 219 N HA 0.456 5.196 4.740 -0.000 0.000 0.250 219 N C 0.281 175.790 175.510 -0.001 0.000 1.507 219 N CA 0.040 53.092 53.050 0.002 0.000 0.883 219 N CB 0.757 39.246 38.487 0.003 0.000 1.435 219 N HN 0.842 nan 8.380 nan 0.000 0.532 220 c N -1.050 117.550 118.600 -0.001 0.000 2.539 220 c HA 0.338 4.908 4.570 -0.000 0.000 0.271 220 c C 2.501 176.588 174.090 -0.004 0.000 1.412 220 c CA 1.084 57.411 56.329 -0.003 0.000 1.729 220 c CB -2.339 40.170 42.510 -0.002 0.000 1.739 220 c HN 0.763 nan 8.230 nan 0.000 0.570 221 R N 0.244 120.743 120.500 -0.003 0.000 2.146 221 R HA 0.030 4.370 4.340 -0.000 0.000 0.206 221 R C 2.033 178.330 176.300 -0.004 0.000 1.049 221 R CA 1.664 57.762 56.100 -0.003 0.000 1.029 221 R CB -1.282 29.017 30.300 -0.002 0.000 0.949 221 R HN 0.586 nan 8.270 nan 0.000 0.471 222 T N -3.667 110.886 114.554 -0.002 0.000 3.040 222 T HA 0.432 4.782 4.350 -0.000 0.000 0.250 222 T C 1.177 175.874 174.700 -0.004 0.000 1.058 222 T CA 1.023 63.122 62.100 -0.002 0.000 0.988 222 T CB -0.015 68.853 68.868 0.001 0.000 0.993 222 T HN 1.734 nan 8.240 nan 0.000 0.519 223 G N -0.581 108.216 108.800 -0.006 0.000 2.728 223 G HA2 0.404 4.363 3.960 -0.000 0.000 0.294 223 G HA3 0.404 4.363 3.960 -0.000 0.000 0.294 223 G C -0.063 174.832 174.900 -0.008 0.000 1.342 223 G CA -0.645 44.449 45.100 -0.010 0.000 0.866 223 G HN 1.683 nan 8.290 nan 0.000 0.534 224 G N -2.558 106.233 108.800 -0.015 0.000 2.321 224 G HA2 0.758 4.718 3.960 -0.000 0.000 0.296 224 G HA3 0.758 4.718 3.960 -0.000 0.000 0.296 224 G C -0.863 174.010 174.900 -0.045 0.000 1.287 224 G CA 0.720 45.811 45.100 -0.016 0.000 0.846 224 G HN 1.531 nan 8.290 nan 0.000 0.508 225 T N 0.766 115.279 114.554 -0.068 0.000 2.829 225 T HA 0.766 5.116 4.350 -0.000 0.000 0.280 225 T C -0.017 174.499 174.700 -0.307 0.000 0.999 225 T CA 0.077 62.065 62.100 -0.187 0.000 0.983 225 T CB 1.490 70.256 68.868 -0.170 0.000 0.968 225 T HN 1.177 nan 8.240 nan 0.000 0.446 226 T N -0.022 114.254 114.554 -0.463 0.000 2.903 226 T HA 0.793 5.143 4.350 -0.000 0.000 0.299 226 T C -1.193 173.027 174.700 -0.800 0.000 1.093 226 T CA -0.817 60.997 62.100 -0.476 0.000 1.002 226 T CB 0.998 69.752 68.868 -0.190 0.000 1.127 226 T HN 0.318 nan 8.240 nan 0.000 0.488 227 F N 0.836 120.668 119.950 -0.196 0.000 2.508 227 F HA 0.692 5.219 4.527 -0.000 0.000 0.325 227 F C -0.709 174.831 175.800 -0.434 0.000 1.090 227 F CA -1.013 56.913 58.000 -0.123 0.000 0.945 227 F CB 1.699 40.680 39.000 -0.031 0.000 1.156 227 F HN 0.571 nan 8.300 nan 0.000 0.463 228 Y N 0.373 120.815 120.300 0.237 0.000 2.462 228 Y HA 0.404 4.955 4.550 0.002 0.000 0.346 228 Y C -0.371 175.650 175.900 0.202 0.000 0.976 228 Y CA -1.318 56.896 58.100 0.190 0.000 1.044 228 Y CB 1.935 40.473 38.460 0.130 0.000 1.230 228 Y HN 0.463 nan 8.280 nan 0.000 0.455 229 Q N 4.916 124.912 119.800 0.325 0.000 2.296 229 Q HA 0.336 4.676 4.340 -0.000 0.000 0.262 229 Q C -2.782 173.395 176.000 0.296 0.000 0.981 229 Q CA -2.029 53.953 55.803 0.298 0.000 0.905 229 Q CB 0.993 29.921 28.738 0.317 0.000 1.186 229 Q HN 0.219 nan 8.270 nan 0.000 0.399 230 P HA -0.100 nan 4.420 nan 0.000 0.263 230 P C 0.130 177.532 177.300 0.170 0.000 1.195 230 P CA 0.045 63.257 63.100 0.186 0.000 0.762 230 P CB 0.918 32.707 31.700 0.147 0.000 0.799 231 V N 3.701 123.703 119.914 0.147 0.000 2.515 231 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 231 V C 2.044 178.148 176.094 0.018 0.000 1.058 231 V CA 2.825 65.191 62.300 0.110 0.000 1.064 231 V CB -1.286 30.595 31.823 0.097 0.000 0.675 231 V HN 0.701 nan 8.190 nan 0.000 0.461 232 T N -2.227 112.331 114.554 0.006 0.000 2.803 232 T HA -0.273 4.077 4.350 -0.000 0.000 0.269 232 T C 1.768 176.437 174.700 -0.050 0.000 1.052 232 T CA 1.826 63.911 62.100 -0.025 0.000 1.136 232 T CB -0.445 68.418 68.868 -0.009 0.000 0.864 232 T HN 0.683 nan 8.240 nan 0.000 0.467 233 E N 1.770 121.957 120.200 -0.023 0.000 2.106 233 E HA 0.025 4.375 4.350 -0.000 0.000 0.192 233 E C 2.010 178.433 176.600 -0.296 0.000 0.984 233 E CA 0.695 57.062 56.400 -0.056 0.000 0.806 233 E CB -0.389 29.363 29.700 0.088 0.000 0.750 233 E HN 0.631 nan 8.360 nan 0.000 0.458 234 A N 1.097 123.679 122.820 -0.397 0.000 2.215 234 A HA -0.064 4.256 4.320 -0.000 0.000 0.208 234 A C 1.632 178.954 177.584 -0.436 0.000 1.296 234 A CA 1.110 52.671 52.037 -0.793 0.000 0.918 234 A CB -1.103 17.681 19.000 -0.359 0.000 0.806 234 A HN 0.472 nan 8.150 nan 0.000 0.490 235 S N -1.124 114.482 115.700 -0.157 0.000 2.750 235 S HA -0.445 4.025 4.470 -0.000 0.000 0.353 235 S C 1.784 176.264 174.600 -0.199 0.000 1.495 235 S CA 2.405 60.526 58.200 -0.132 0.000 1.131 235 S CB -1.621 61.523 63.200 -0.093 0.000 0.845 235 S HN 1.707 nan 8.310 nan 0.000 0.482 236 A N 0.068 122.662 122.820 -0.377 0.000 1.972 236 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 236 A C 1.777 179.051 177.584 -0.516 0.000 1.169 236 A CA 1.572 53.293 52.037 -0.527 0.000 0.635 236 A CB -0.629 17.815 19.000 -0.927 0.000 0.810 236 A HN 0.841 nan 8.150 nan 0.000 0.446 237 Y N -1.346 118.877 120.300 -0.127 0.000 2.557 237 Y HA 0.417 4.966 4.550 -0.001 0.000 0.247 237 Y C 1.552 177.388 175.900 -0.108 0.000 1.164 237 Y CA -0.715 57.317 58.100 -0.114 0.000 1.218 237 Y CB -0.322 38.046 38.460 -0.153 0.000 1.210 237 Y HN 0.361 nan 8.280 nan 0.000 0.529 238 G N 1.017 109.820 108.800 0.004 0.000 2.295 238 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.287 238 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.287 238 G C 0.184 175.081 174.900 -0.005 0.000 1.055 238 G CA 0.275 45.372 45.100 -0.005 0.000 0.922 238 G HN 0.654 nan 8.290 nan 0.000 0.503 239 A N -0.544 122.273 122.820 -0.004 0.000 2.311 239 A HA 1.031 5.351 4.320 -0.000 0.000 0.334 239 A C 0.438 178.018 177.584 -0.007 0.000 1.139 239 A CA 0.402 52.436 52.037 -0.006 0.000 0.830 239 A CB 1.472 20.475 19.000 0.005 0.000 1.234 239 A HN 1.784 nan 8.150 nan 0.000 0.483 240 T N -1.321 113.234 114.554 0.002 0.000 2.893 240 T HA 0.593 4.943 4.350 -0.000 0.000 0.293 240 T C -0.125 174.576 174.700 0.001 0.000 1.027 240 T CA -0.213 61.883 62.100 -0.007 0.000 0.988 240 T CB 0.584 69.449 68.868 -0.006 0.000 1.043 240 T HN 1.709 nan 8.240 nan 0.000 0.461 241 V N 2.205 122.103 119.914 -0.027 0.000 2.843 241 V HA 0.504 4.624 4.120 -0.000 0.000 0.305 241 V C 0.339 176.433 176.094 -0.000 0.000 1.065 241 V CA -0.620 61.666 62.300 -0.024 0.000 1.116 241 V CB -0.245 31.505 31.823 -0.121 0.000 0.968 241 V HN 0.910 nan 8.190 nan 0.000 0.487 242 L N 0.000 121.241 121.223 0.029 0.000 2.949 242 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 242 L CA 0.000 54.853 54.840 0.022 0.000 0.813 242 L CB 0.000 42.078 42.059 0.032 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502