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 1sgp_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAV AYGVSVY 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 0.000 176.110 176.117 -0.012 0.000 1.063 16 I CA 0.000 61.302 61.300 0.003 0.000 1.566 16 I CB 0.000 38.019 38.000 0.031 0.000 1.214 17 S N 4.095 119.765 115.700 -0.050 0.000 2.720 17 S HA 0.800 5.271 4.470 0.001 0.000 0.287 17 S C -0.087 174.438 174.600 -0.124 0.000 1.168 17 S CA -0.256 57.904 58.200 -0.067 0.000 0.832 17 S CB 1.248 64.409 63.200 -0.066 0.000 1.166 17 S HN 1.142 nan 8.310 nan 0.000 0.493 18 G N -0.262 108.443 108.800 -0.159 0.000 2.321 18 G HA2 0.496 4.457 3.960 0.001 0.000 0.237 18 G HA3 0.496 4.457 3.960 0.001 0.000 0.237 18 G C 0.791 175.572 174.900 -0.199 0.000 1.282 18 G CA 0.468 45.417 45.100 -0.252 0.000 0.886 18 G HN 1.966 nan 8.290 nan 0.000 0.528 30 A N 0.695 123.468 122.820 -0.079 0.000 2.445 30 A HA 0.635 4.955 4.320 0.001 0.000 0.242 30 A C 0.303 177.799 177.584 -0.146 0.000 1.075 30 A CA -0.050 51.895 52.037 -0.153 0.000 0.777 30 A CB -0.061 18.859 19.000 -0.133 0.000 1.013 30 A HN 0.491 nan 8.150 nan 0.000 0.493 31 I N -1.548 118.885 120.570 -0.230 0.000 2.686 31 I HA 0.734 4.905 4.170 0.001 0.000 0.295 31 I C -1.703 174.464 176.117 0.084 0.000 1.114 31 I CA -0.897 60.425 61.300 0.036 0.000 1.038 31 I CB 2.003 39.974 38.000 -0.049 0.000 1.238 31 I HN 0.550 nan 8.210 nan 0.000 0.420 32 Y N 2.997 123.607 120.300 0.518 0.000 2.425 32 Y HA 0.637 5.189 4.550 0.003 0.000 0.344 32 Y C 0.553 176.586 175.900 0.222 0.000 0.969 32 Y CA -0.458 57.861 58.100 0.365 0.000 1.052 32 Y CB 2.371 40.979 38.460 0.247 0.000 1.215 32 Y HN 0.827 nan 8.280 nan 0.000 0.451 33 S N 0.304 115.983 115.700 -0.035 0.000 2.753 33 S HA 0.721 5.192 4.470 0.001 0.000 0.302 33 S C -0.030 174.540 174.600 -0.049 0.000 1.104 33 S CA -0.580 57.297 58.200 -0.539 0.000 0.968 33 S CB 0.859 63.356 63.200 -1.171 0.000 1.278 33 S HN 0.649 nan 8.310 nan 0.000 0.549 40 G N 0.816 109.632 108.800 0.027 0.000 2.435 40 G HA2 0.605 4.565 3.960 0.001 0.000 0.296 40 G HA3 0.605 4.565 3.960 0.001 0.000 0.296 40 G C -2.141 172.814 174.900 0.092 0.000 1.240 40 G CA -0.656 44.484 45.100 0.067 0.000 0.872 40 G HN 0.461 nan 8.290 nan 0.000 0.480 41 R N -1.068 119.452 120.500 0.033 0.000 2.621 41 R HA 0.729 5.070 4.340 0.001 0.000 0.292 41 R C -0.870 175.401 176.300 -0.047 0.000 0.969 41 R CA -0.396 55.636 56.100 -0.113 0.000 0.887 41 R CB 1.541 31.666 30.300 -0.290 0.000 1.180 41 R HN 0.686 nan 8.270 nan 0.000 0.450 42 c N 0.485 119.065 118.600 -0.033 0.000 3.292 42 c HA 0.708 5.279 4.570 0.001 0.000 0.369 42 c C -0.555 173.459 174.090 -0.127 0.000 2.360 42 c CA -0.473 55.831 56.329 -0.042 0.000 1.526 42 c CB 2.278 44.785 42.510 -0.005 0.000 2.784 42 c HN 0.872 nan 8.230 nan 0.000 0.490 43 S N 0.046 115.662 115.700 -0.140 0.000 2.568 43 S HA 0.618 5.089 4.470 0.001 0.000 0.293 43 S C -1.005 173.450 174.600 -0.242 0.000 1.089 43 S CA -0.371 57.726 58.200 -0.172 0.000 0.945 43 S CB 1.387 64.518 63.200 -0.115 0.000 1.077 43 S HN 0.599 nan 8.310 nan 0.000 0.485 44 L N 2.411 123.444 121.223 -0.316 0.000 2.380 44 L HA 0.473 4.814 4.340 0.001 0.000 0.273 44 L C 1.227 177.928 176.870 -0.280 0.000 1.138 44 L CA 0.237 54.830 54.840 -0.412 0.000 0.832 44 L CB 0.483 42.214 42.059 -0.547 0.000 1.124 44 L HN 0.873 nan 8.230 nan 0.000 0.454 45 G N 4.123 112.803 108.800 -0.200 0.000 2.624 45 G HA2 0.068 4.029 3.960 0.001 0.000 0.216 45 G HA3 0.068 4.029 3.960 0.001 0.000 0.216 45 G C -0.379 174.150 174.900 -0.619 0.000 1.274 45 G CA 0.064 44.978 45.100 -0.310 0.000 0.856 45 G HN 0.444 nan 8.290 nan 0.000 0.555 46 F N -0.201 119.784 119.950 0.058 0.000 2.588 46 F HA 0.462 4.990 4.527 0.001 0.000 0.310 46 F C -0.066 175.805 175.800 0.118 0.000 1.082 46 F CA -1.152 56.868 58.000 0.034 0.000 0.929 46 F CB 1.697 40.709 39.000 0.019 0.000 1.254 46 F HN -0.038 nan 8.300 nan 0.000 0.455 47 N N -0.108 118.753 118.700 0.268 0.000 2.327 47 N HA 0.070 4.810 4.740 0.001 0.000 0.257 47 N C 0.947 176.659 175.510 0.337 0.000 1.281 47 N CA 0.331 53.603 53.050 0.371 0.000 0.942 47 N CB 0.810 39.469 38.487 0.287 0.000 1.199 47 N HN 0.636 nan 8.380 nan 0.000 0.532 48 S N -1.674 113.947 115.700 -0.131 0.000 2.711 48 S HA -0.040 4.431 4.470 0.001 0.000 0.237 48 S C 0.393 174.896 174.600 -0.163 0.000 0.971 48 S CA 0.245 58.367 58.200 -0.129 0.000 0.964 48 S CB -0.673 62.508 63.200 -0.032 0.000 0.775 48 S HN 0.405 nan 8.310 nan 0.000 0.540 49 T N 2.277 116.700 114.554 -0.219 0.000 2.767 49 T HA 0.474 4.825 4.350 0.001 0.000 0.284 49 T C -0.945 173.527 174.700 -0.380 0.000 0.973 49 T CA -0.316 61.652 62.100 -0.220 0.000 0.996 49 T CB 0.439 69.193 68.868 -0.191 0.000 0.927 49 T HN 0.249 nan 8.240 nan 0.000 0.456 50 Y N 2.084 122.275 120.300 -0.182 0.000 2.361 50 Y HA 0.592 5.143 4.550 0.001 0.000 0.332 50 Y C -0.304 175.606 175.900 0.016 0.000 1.101 50 Y CA -0.601 57.513 58.100 0.023 0.000 1.137 50 Y CB 1.093 39.571 38.460 0.030 0.000 1.207 50 Y HN 0.601 nan 8.280 nan 0.000 0.463 51 Y N 1.663 122.235 120.300 0.452 0.000 2.677 51 Y HA 0.592 5.143 4.550 0.002 0.000 0.334 51 Y C -0.995 175.071 175.900 0.277 0.000 1.154 51 Y CA -1.787 56.428 58.100 0.192 0.000 1.070 51 Y CB 1.644 40.086 38.460 -0.031 0.000 1.294 51 Y HN 0.415 nan 8.280 nan 0.000 0.475 52 F N -0.450 119.550 119.950 0.083 0.000 2.576 52 F HA 0.846 5.373 4.527 0.000 0.000 0.313 52 F C -1.894 173.883 175.800 -0.039 0.000 1.078 52 F CA -1.451 56.568 58.000 0.032 0.000 0.921 52 F CB 0.849 39.789 39.000 -0.099 0.000 1.232 52 F HN 0.225 nan 8.300 nan 0.000 0.459 53 L N 2.395 123.795 121.223 0.296 0.000 2.360 53 L HA 0.768 5.109 4.340 0.001 0.000 0.271 53 L C 0.254 177.250 176.870 0.209 0.000 1.057 53 L CA -0.469 54.485 54.840 0.190 0.000 0.803 53 L CB 1.882 44.093 42.059 0.253 0.000 1.207 53 L HN 1.020 nan 8.230 nan 0.000 0.445 54 T N 0.405 115.016 114.554 0.095 0.000 2.645 54 T HA 0.627 4.978 4.350 0.001 0.000 0.300 54 T C -1.241 173.455 174.700 -0.006 0.000 1.210 54 T CA -0.112 61.990 62.100 0.004 0.000 1.034 54 T CB 1.354 70.156 68.868 -0.111 0.000 1.537 54 T HN 0.663 nan 8.240 nan 0.000 0.492 55 A N 0.161 122.908 122.820 -0.123 0.000 2.407 55 A HA 0.549 4.870 4.320 0.001 0.000 0.248 55 A C 1.563 179.007 177.584 -0.234 0.000 1.082 55 A CA 0.453 52.372 52.037 -0.198 0.000 0.785 55 A CB -0.215 18.460 19.000 -0.541 0.000 1.020 55 A HN 1.097 nan 8.150 nan 0.000 0.489 56 G N 0.519 109.252 108.800 -0.112 0.000 2.408 56 G HA2 -0.214 3.746 3.960 0.001 0.000 0.217 56 G HA3 -0.214 3.746 3.960 0.001 0.000 0.217 56 G C 1.245 176.030 174.900 -0.193 0.000 1.150 56 G CA 1.180 46.262 45.100 -0.031 0.000 0.776 56 G HN 1.045 nan 8.290 nan 0.000 0.542 57 H N -0.734 118.010 119.070 -0.544 0.000 2.521 57 H HA 0.012 4.569 4.556 0.001 0.000 0.286 57 H C 2.080 177.218 175.328 -0.316 0.000 1.034 57 H CA 1.134 56.633 56.048 -0.915 0.000 1.278 57 H CB -0.720 28.084 29.762 -1.596 0.000 1.386 57 H HN 0.320 nan 8.280 nan 0.000 0.567 58 c N 1.554 119.864 118.600 -0.483 0.000 2.492 58 c HA -0.043 4.528 4.570 0.001 0.000 0.279 58 c C 3.061 177.296 174.090 0.242 0.000 1.335 58 c CA 1.297 57.599 56.329 -0.046 0.000 1.734 58 c CB -0.558 41.912 42.510 -0.067 0.000 2.027 58 c HN 0.824 nan 8.230 nan 0.000 0.496 59 T N -0.969 113.672 114.554 0.144 0.000 3.023 59 T HA -0.073 4.278 4.350 0.001 0.000 0.266 59 T C 0.434 175.240 174.700 0.177 0.000 1.093 59 T CA 0.883 63.140 62.100 0.262 0.000 1.129 59 T CB -0.356 68.588 68.868 0.127 0.000 0.899 59 T HN 0.521 nan 8.240 nan 0.000 0.491 63 A N 0.413 123.248 122.820 0.025 0.000 2.312 63 A HA 0.795 5.115 4.320 0.001 0.000 0.328 63 A C 1.093 178.645 177.584 -0.053 0.000 1.158 63 A CA 0.625 52.611 52.037 -0.086 0.000 0.821 63 A CB 1.220 20.159 19.000 -0.102 0.000 1.170 63 A HN 0.663 nan 8.150 nan 0.000 0.490 64 T N -1.269 113.205 114.554 -0.133 0.000 3.205 64 T HA 0.200 4.550 4.350 0.001 0.000 0.238 64 T C 0.743 175.343 174.700 -0.166 0.000 0.974 64 T CA 0.988 63.038 62.100 -0.082 0.000 1.246 64 T CB -0.440 68.392 68.868 -0.060 0.000 1.007 64 T HN 0.518 nan 8.240 nan 0.000 0.414 65 T N 1.689 116.043 114.554 -0.334 0.000 2.907 65 T HA 0.544 4.895 4.350 0.001 0.000 0.284 65 T C -1.525 172.647 174.700 -0.879 0.000 1.004 65 T CA -0.507 61.259 62.100 -0.558 0.000 1.063 65 T CB 0.925 69.323 68.868 -0.784 0.000 0.992 65 T HN 0.406 nan 8.240 nan 0.000 0.483 66 W N 1.279 122.269 121.300 -0.515 0.000 2.702 66 W HA 0.620 5.282 4.660 0.003 0.000 0.331 66 W C -0.833 175.515 176.519 -0.286 0.000 1.049 66 W CA -0.722 56.517 57.345 -0.176 0.000 1.230 66 W CB 1.249 30.759 29.460 0.084 0.000 1.408 66 W HN 0.488 nan 8.180 nan 0.000 0.492 67 W N 1.123 122.643 121.300 0.367 0.000 2.902 67 W HA 0.722 5.380 4.660 -0.002 0.000 0.346 67 W C -0.046 176.682 176.519 0.349 0.000 1.139 67 W CA -1.515 55.995 57.345 0.276 0.000 1.139 67 W CB 1.279 30.822 29.460 0.139 0.000 1.439 67 W HN 0.422 nan 8.180 nan 0.000 0.558 79 S N -1.113 113.919 115.700 -1.114 0.000 2.423 79 S HA -0.015 4.456 4.470 0.001 0.000 0.231 79 S C 1.633 175.912 174.600 -0.535 0.000 1.014 79 S CA 0.940 58.518 58.200 -1.038 0.000 0.965 79 S CB -0.536 62.350 63.200 -0.523 0.000 0.785 79 S HN 0.880 nan 8.310 nan 0.000 0.495 80 A N 1.020 123.609 122.820 -0.386 0.000 2.209 80 A HA 0.288 4.608 4.320 0.001 0.000 0.212 80 A C 1.062 178.423 177.584 -0.371 0.000 1.158 80 A CA 0.341 52.203 52.037 -0.293 0.000 0.742 80 A CB -0.478 18.410 19.000 -0.188 0.000 0.790 80 A HN 0.354 nan 8.150 nan 0.000 0.472 81 R N -1.407 118.807 120.500 -0.475 0.000 3.423 81 R HA -0.133 4.208 4.340 0.001 0.000 0.271 81 R C 0.932 177.001 176.300 -0.385 0.000 1.093 81 R CA 1.273 56.884 56.100 -0.816 0.000 0.730 81 R CB -2.977 26.476 30.300 -1.411 0.000 1.190 81 R HN 0.775 nan 8.270 nan 0.000 0.437 82 T N -7.018 107.490 114.554 -0.078 0.000 2.990 82 T HA 0.145 4.496 4.350 0.001 0.000 0.249 82 T C 0.726 175.539 174.700 0.187 0.000 1.039 82 T CA 0.493 62.622 62.100 0.049 0.000 1.036 82 T CB 0.584 69.453 68.868 0.002 0.000 0.994 82 T HN 0.123 nan 8.240 nan 0.000 0.489 83 T N 3.088 117.790 114.554 0.247 0.000 2.770 83 T HA 0.604 4.955 4.350 0.001 0.000 0.297 83 T C -0.214 174.700 174.700 0.357 0.000 0.997 83 T CA -0.481 61.765 62.100 0.244 0.000 0.949 83 T CB 1.482 70.454 68.868 0.175 0.000 0.941 83 T HN 0.091 nan 8.240 nan 0.000 0.457 84 V N 5.110 125.175 119.914 0.251 0.000 2.775 84 V HA 0.267 4.387 4.120 0.001 0.000 0.299 84 V C 1.032 177.183 176.094 0.095 0.000 1.062 84 V CA -0.081 62.248 62.300 0.049 0.000 1.063 84 V CB 1.247 33.063 31.823 -0.012 0.000 0.994 84 V HN 0.836 nan 8.190 nan 0.000 0.483 85 L N 2.328 123.599 121.223 0.081 0.000 2.453 85 L HA 0.581 4.922 4.340 0.001 0.000 0.190 85 L C 1.041 178.005 176.870 0.156 0.000 1.093 85 L CA 1.029 56.007 54.840 0.230 0.000 0.834 85 L CB 0.238 42.492 42.059 0.326 0.000 1.090 85 L HN 0.855 nan 8.230 nan 0.000 0.489 86 G N -0.817 108.007 108.800 0.040 0.000 2.348 86 G HA2 0.384 4.345 3.960 0.001 0.000 0.296 86 G HA3 0.384 4.345 3.960 0.001 0.000 0.296 86 G C -1.438 173.433 174.900 -0.047 0.000 1.258 86 G CA 0.096 45.175 45.100 -0.034 0.000 0.868 86 G HN -0.016 nan 8.290 nan 0.000 0.488 87 T N -1.919 112.599 114.554 -0.060 0.000 2.876 87 T HA 0.631 4.982 4.350 0.001 0.000 0.289 87 T C -0.055 174.638 174.700 -0.011 0.000 1.014 87 T CA -0.427 61.662 62.100 -0.017 0.000 0.986 87 T CB 1.573 70.415 68.868 -0.044 0.000 1.021 87 T HN 0.611 nan 8.240 nan 0.000 0.458 88 T N 2.615 117.216 114.554 0.078 0.000 2.908 88 T HA 0.164 4.515 4.350 0.001 0.000 0.301 88 T C 1.013 175.701 174.700 -0.020 0.000 1.019 88 T CA -0.171 61.954 62.100 0.042 0.000 1.152 88 T CB 0.471 69.427 68.868 0.145 0.000 0.966 88 T HN 0.733 nan 8.240 nan 0.000 0.540 89 S N 1.346 116.998 115.700 -0.080 0.000 2.526 89 S HA 0.434 4.905 4.470 0.001 0.000 0.220 89 S C 0.816 175.349 174.600 -0.111 0.000 1.017 89 S CA -0.133 58.025 58.200 -0.071 0.000 0.930 89 S CB 0.733 63.903 63.200 -0.050 0.000 0.856 89 S HN 1.009 nan 8.310 nan 0.000 0.497 90 G N 0.223 108.937 108.800 -0.143 0.000 2.667 90 G HA2 0.563 4.524 3.960 0.001 0.000 0.294 90 G HA3 0.563 4.524 3.960 0.001 0.000 0.294 90 G C -1.236 173.699 174.900 0.059 0.000 1.467 90 G CA -0.238 44.836 45.100 -0.044 0.000 0.852 90 G HN 0.083 nan 8.290 nan 0.000 0.521 100 N N -1.020 117.542 118.700 -0.229 0.000 2.405 100 N HA -0.151 4.590 4.740 0.001 0.000 0.218 100 N C 0.327 175.864 175.510 0.046 0.000 0.237 100 N CA 1.991 55.060 53.050 0.033 0.000 4.183 100 N CB -1.447 37.086 38.487 0.076 0.000 0.836 100 N HN 0.661 nan 8.380 nan 0.000 0.223 101 N N 0.949 119.635 118.700 -0.023 0.000 2.725 101 N HA 0.486 5.226 4.740 0.001 0.000 0.312 101 N C -1.124 174.434 175.510 0.080 0.000 1.295 101 N CA -0.466 52.585 53.050 0.001 0.000 0.914 101 N CB 0.984 39.317 38.487 -0.256 0.000 1.177 101 N HN 0.214 nan 8.380 nan 0.000 0.601 102 D N 0.133 120.614 120.400 0.135 0.000 2.668 102 D HA 0.195 4.836 4.640 0.001 0.000 0.247 102 D C -1.871 174.564 176.300 0.226 0.000 1.268 102 D CA -0.221 53.949 54.000 0.282 0.000 0.842 102 D CB -0.040 41.016 40.800 0.426 0.000 1.399 102 D HN 0.501 nan 8.370 nan 0.000 0.530 103 Y N -0.583 119.831 120.300 0.190 0.000 2.581 103 Y HA 0.857 5.407 4.550 0.001 0.000 0.337 103 Y C -0.388 175.617 175.900 0.175 0.000 1.108 103 Y CA -1.338 56.855 58.100 0.155 0.000 1.033 103 Y CB 1.180 39.734 38.460 0.157 0.000 1.318 103 Y HN 0.120 nan 8.280 nan 0.000 0.459 104 G N 1.235 110.262 108.800 0.379 0.000 2.684 104 G HA2 0.647 4.608 3.960 0.001 0.000 0.290 104 G HA3 0.647 4.608 3.960 0.001 0.000 0.290 104 G C -2.388 172.551 174.900 0.066 0.000 1.425 104 G CA -0.992 44.244 45.100 0.225 0.000 0.822 104 G HN 1.054 nan 8.290 nan 0.000 0.482 105 I N 0.071 120.512 120.570 -0.215 0.000 2.686 105 I HA 0.679 4.850 4.170 0.001 0.000 0.295 105 I C -1.294 174.548 176.117 -0.459 0.000 1.114 105 I CA -1.029 60.022 61.300 -0.414 0.000 1.038 105 I CB 2.287 39.815 38.000 -0.787 0.000 1.238 105 I HN 0.329 nan 8.210 nan 0.000 0.420 106 V N 7.062 126.575 119.914 -0.667 0.000 2.487 106 V HA 0.487 4.607 4.120 0.001 0.000 0.298 106 V C -0.086 175.706 176.094 -0.503 0.000 1.028 106 V CA -0.678 61.158 62.300 -0.773 0.000 0.860 106 V CB 1.650 32.524 31.823 -1.582 0.000 0.991 106 V HN 0.712 nan 8.190 nan 0.000 0.427 107 R N 3.386 123.759 120.500 -0.212 0.000 2.265 107 R HA 0.350 4.691 4.340 0.001 0.000 0.314 107 R C -1.180 174.995 176.300 -0.209 0.000 1.053 107 R CA -0.465 55.502 56.100 -0.222 0.000 0.931 107 R CB 0.498 30.707 30.300 -0.151 0.000 1.024 107 R HN 0.638 nan 8.270 nan 0.000 0.457 108 Y N 2.283 122.495 120.300 -0.147 0.000 2.442 108 Y HA -0.014 4.536 4.550 0.000 0.000 0.330 108 Y C 1.493 177.360 175.900 -0.055 0.000 1.129 108 Y CA 0.860 58.944 58.100 -0.027 0.000 1.365 108 Y CB 1.542 40.029 38.460 0.045 0.000 1.233 108 Y HN 0.714 nan 8.280 nan 0.000 0.529 109 T N -1.825 112.815 114.554 0.144 0.000 3.003 109 T HA 0.128 4.478 4.350 0.001 0.000 0.261 109 T C 0.178 174.924 174.700 0.076 0.000 1.003 109 T CA -0.491 61.647 62.100 0.063 0.000 0.917 109 T CB -0.317 68.559 68.868 0.012 0.000 1.084 109 T HN 0.556 nan 8.240 nan 0.000 0.522 110 N N 2.101 120.882 118.700 0.134 0.000 2.408 110 N HA 0.215 4.955 4.740 0.001 0.000 0.257 110 N C 1.402 176.933 175.510 0.034 0.000 1.064 110 N CA 0.110 53.216 53.050 0.093 0.000 0.952 110 N CB 1.220 39.794 38.487 0.146 0.000 1.093 110 N HN 0.250 nan 8.380 nan 0.000 0.490 111 T N -0.876 113.678 114.554 0.002 0.000 2.942 111 T HA -0.128 4.223 4.350 0.001 0.000 0.265 111 T C 1.705 176.365 174.700 -0.067 0.000 1.062 111 T CA 1.514 63.591 62.100 -0.038 0.000 1.139 111 T CB -0.384 68.471 68.868 -0.021 0.000 0.883 111 T HN 0.608 nan 8.240 nan 0.000 0.468 112 T N -0.708 113.821 114.554 -0.042 0.000 3.040 112 T HA 0.353 4.704 4.350 0.001 0.000 0.252 112 T C 0.923 175.584 174.700 -0.065 0.000 1.064 112 T CA -0.519 61.550 62.100 -0.051 0.000 1.110 112 T CB -0.584 68.271 68.868 -0.022 0.000 0.921 112 T HN 0.456 nan 8.240 nan 0.000 0.480 113 I N 4.215 124.755 120.570 -0.051 0.000 2.775 113 I HA 0.157 4.328 4.170 0.001 0.000 0.290 113 I C -2.137 173.906 176.117 -0.124 0.000 1.203 113 I CA -2.264 59.006 61.300 -0.050 0.000 1.433 113 I CB 0.945 38.954 38.000 0.016 0.000 1.354 113 I HN 0.086 nan 8.210 nan 0.000 0.579 114 P HA 0.121 nan 4.420 nan 0.000 0.271 114 P C -1.583 175.633 177.300 -0.140 0.000 1.220 114 P CA -0.114 62.916 63.100 -0.117 0.000 0.768 114 P CB 0.286 31.948 31.700 -0.065 0.000 0.848 115 K N 2.432 122.710 120.400 -0.203 0.000 2.459 115 K HA 0.236 4.556 4.320 0.001 0.000 0.218 115 K C -0.526 176.099 176.600 0.042 0.000 1.067 115 K CA -0.512 55.680 56.287 -0.158 0.000 1.045 115 K CB 0.334 32.556 32.500 -0.463 0.000 1.623 115 K HN 0.353 nan 8.250 nan 0.000 0.509 116 D N 1.037 121.452 120.400 0.026 0.000 2.424 116 D HA 0.006 4.647 4.640 0.001 0.000 0.244 116 D C 0.928 177.208 176.300 -0.033 0.000 1.134 116 D CA 0.180 54.197 54.000 0.029 0.000 0.881 116 D CB 1.315 42.109 40.800 -0.010 0.000 1.191 116 D HN 0.556 nan 8.370 nan 0.000 0.445 117 G N 1.186 109.923 108.800 -0.106 0.000 3.717 117 G HA2 0.315 4.276 3.960 0.001 0.000 0.258 117 G HA3 0.315 4.276 3.960 0.001 0.000 0.258 117 G C 0.332 175.127 174.900 -0.175 0.000 1.088 117 G CA -0.239 44.629 45.100 -0.387 0.000 1.737 117 G HN 0.493 nan 8.290 nan 0.000 0.648 118 T N -3.537 110.948 114.554 -0.114 0.000 2.804 118 T HA 0.603 4.954 4.350 0.001 0.000 0.290 118 T C -1.081 173.537 174.700 -0.136 0.000 1.099 118 T CA -0.775 61.259 62.100 -0.109 0.000 1.011 118 T CB 2.409 71.223 68.868 -0.090 0.000 1.291 118 T HN 0.032 nan 8.240 nan 0.000 0.523 119 V N 2.000 121.784 119.914 -0.218 0.000 2.325 119 V HA 0.651 4.771 4.120 0.001 0.000 0.280 119 V C 1.274 177.250 176.094 -0.197 0.000 1.016 119 V CA 0.550 62.681 62.300 -0.281 0.000 0.818 119 V CB -0.083 31.401 31.823 -0.565 0.000 1.019 119 V HN 1.591 nan 8.190 nan 0.000 0.434 120 G N 5.020 113.748 108.800 -0.120 0.000 2.574 120 G HA2 -0.213 3.748 3.960 0.001 0.000 0.286 120 G HA3 -0.213 3.748 3.960 0.001 0.000 0.286 120 G C 0.958 175.819 174.900 -0.066 0.000 1.212 120 G CA 0.319 45.377 45.100 -0.070 0.000 0.979 120 G HN 1.349 nan 8.290 nan 0.000 0.557 121 G N -0.024 108.749 108.800 -0.045 0.000 3.042 121 G HA2 0.391 4.352 3.960 0.001 0.000 0.212 121 G HA3 0.391 4.352 3.960 0.001 0.000 0.212 121 G C 0.735 175.600 174.900 -0.058 0.000 1.166 121 G CA 1.265 46.339 45.100 -0.044 0.000 0.767 121 G HN 0.848 nan 8.290 nan 0.000 0.546 122 Q N 1.414 121.157 119.800 -0.095 0.000 2.297 122 Q HA 0.192 4.533 4.340 0.001 0.000 0.267 122 Q C -0.558 175.366 176.000 -0.128 0.000 1.006 122 Q CA -0.330 55.407 55.803 -0.109 0.000 0.896 122 Q CB 0.687 29.320 28.738 -0.176 0.000 1.186 122 Q HN 0.087 nan 8.270 nan 0.000 0.392 123 D N 3.219 123.576 120.400 -0.071 0.000 2.341 123 D HA 0.225 4.866 4.640 0.001 0.000 0.245 123 D C -0.530 175.729 176.300 -0.069 0.000 1.106 123 D CA -0.155 53.807 54.000 -0.064 0.000 0.905 123 D CB 0.632 41.415 40.800 -0.029 0.000 1.202 123 D HN 0.494 nan 8.370 nan 0.000 0.426 124 I N 2.049 122.577 120.570 -0.070 0.000 2.433 124 I HA 0.140 4.311 4.170 0.001 0.000 0.292 124 I C 1.231 177.313 176.117 -0.058 0.000 1.001 124 I CA -0.266 60.999 61.300 -0.059 0.000 1.119 124 I CB 1.480 39.454 38.000 -0.043 0.000 1.289 124 I HN 0.516 nan 8.210 nan 0.000 0.438 125 T N 0.224 114.751 114.554 -0.044 0.000 3.016 125 T HA 0.287 4.638 4.350 0.001 0.000 0.271 125 T C 0.363 175.041 174.700 -0.037 0.000 0.968 125 T CA 0.128 62.211 62.100 -0.028 0.000 0.891 125 T CB 0.225 69.089 68.868 -0.007 0.000 1.149 125 T HN 0.622 nan 8.240 nan 0.000 0.524 126 S N -0.012 115.649 115.700 -0.064 0.000 2.661 126 S HA 0.829 5.300 4.470 0.001 0.000 0.268 126 S C -1.352 173.178 174.600 -0.117 0.000 1.162 126 S CA -0.674 57.484 58.200 -0.070 0.000 0.817 126 S CB 1.166 64.341 63.200 -0.042 0.000 1.141 126 S HN 0.887 nan 8.310 nan 0.000 0.477 127 A N -0.027 122.723 122.820 -0.117 0.000 2.356 127 A HA 1.043 5.364 4.320 0.001 0.000 0.323 127 A C -0.160 177.372 177.584 -0.086 0.000 1.119 127 A CA -0.485 51.464 52.037 -0.147 0.000 0.790 127 A CB 1.221 20.117 19.000 -0.173 0.000 1.273 127 A HN 2.161 nan 8.150 nan 0.000 0.452 128 A N 1.149 123.926 122.820 -0.071 0.000 2.609 128 A HA 0.716 5.037 4.320 0.001 0.000 0.291 128 A C -1.199 176.367 177.584 -0.030 0.000 1.096 128 A CA -0.842 51.171 52.037 -0.041 0.000 0.684 128 A CB 0.999 19.981 19.000 -0.030 0.000 1.282 128 A HN 0.714 nan 8.150 nan 0.000 0.412 129 N N 0.816 119.505 118.700 -0.018 0.000 2.499 129 N HA 0.526 5.267 4.740 0.001 0.000 0.281 129 N C 0.230 175.739 175.510 -0.002 0.000 1.098 129 N CA 0.273 53.320 53.050 -0.005 0.000 0.979 129 N CB 1.747 40.234 38.487 -0.000 0.000 1.121 129 N HN 0.904 nan 8.380 nan 0.000 0.466 130 A N 1.335 124.159 122.820 0.007 0.000 2.406 130 A HA 0.469 4.790 4.320 0.001 0.000 0.243 130 A C 0.509 178.096 177.584 0.005 0.000 1.082 130 A CA -0.013 52.025 52.037 0.001 0.000 0.786 130 A CB 0.031 19.039 19.000 0.014 0.000 1.029 130 A HN 0.706 nan 8.150 nan 0.000 0.495 131 T N -1.819 112.734 114.554 -0.002 0.000 2.896 131 T HA 0.540 4.891 4.350 0.001 0.000 0.297 131 T C -0.473 174.227 174.700 -0.001 0.000 1.108 131 T CA -0.768 61.334 62.100 0.002 0.000 1.004 131 T CB 0.828 69.695 68.868 -0.003 0.000 1.159 131 T HN 0.640 nan 8.240 nan 0.000 0.499 132 V N 2.125 122.042 119.914 0.005 0.000 2.599 132 V HA 0.431 4.552 4.120 0.001 0.000 0.300 132 V C 1.781 177.872 176.094 -0.005 0.000 1.034 132 V CA 1.641 63.943 62.300 0.003 0.000 1.115 132 V CB 0.050 31.878 31.823 0.008 0.000 0.934 132 V HN 1.577 nan 8.190 nan 0.000 0.485 133 G N 4.061 112.855 108.800 -0.011 0.000 2.195 133 G HA2 -0.276 3.684 3.960 0.001 0.000 0.246 133 G HA3 -0.276 3.684 3.960 0.001 0.000 0.246 133 G C 0.288 175.174 174.900 -0.023 0.000 0.984 133 G CA 0.221 45.312 45.100 -0.015 0.000 0.633 133 G HN 0.684 nan 8.290 nan 0.000 0.525 134 M N 1.892 121.475 119.600 -0.028 0.000 2.238 134 M HA 0.565 5.045 4.480 0.001 0.000 0.350 134 M C 0.836 177.102 176.300 -0.055 0.000 1.321 134 M CA 0.363 55.641 55.300 -0.038 0.000 1.097 134 M CB 0.585 33.161 32.600 -0.039 0.000 1.713 134 M HN 0.732 nan 8.290 nan 0.000 0.455 135 A N 5.688 128.474 122.820 -0.057 0.000 2.409 135 A HA 0.564 4.885 4.320 0.001 0.000 0.262 135 A C -0.487 177.030 177.584 -0.112 0.000 1.113 135 A CA -0.501 51.492 52.037 -0.075 0.000 0.790 135 A CB -0.021 18.943 19.000 -0.061 0.000 1.046 135 A HN 0.899 nan 8.150 nan 0.000 0.496 136 V N -0.112 119.710 119.914 -0.153 0.000 3.160 136 V HA 0.959 5.080 4.120 0.001 0.000 0.310 136 V C -0.307 175.606 176.094 -0.302 0.000 1.181 136 V CA -0.614 61.545 62.300 -0.236 0.000 1.047 136 V CB 1.685 33.355 31.823 -0.255 0.000 1.068 136 V HN 0.816 nan 8.190 nan 0.000 0.441 137 T N 1.567 115.832 114.554 -0.483 0.000 2.933 137 T HA 0.673 5.023 4.350 0.001 0.000 0.305 137 T C -0.871 173.572 174.700 -0.429 0.000 1.092 137 T CA -0.588 61.201 62.100 -0.518 0.000 1.008 137 T CB 2.048 70.353 68.868 -0.938 0.000 1.102 137 T HN 1.042 nan 8.240 nan 0.000 0.469 138 R N 1.420 121.847 120.500 -0.121 0.000 2.740 138 R HA 0.735 5.076 4.340 0.001 0.000 0.282 138 R C -1.047 175.353 176.300 0.167 0.000 0.969 138 R CA -0.902 55.246 56.100 0.080 0.000 0.918 138 R CB 1.678 32.105 30.300 0.212 0.000 1.175 138 R HN 0.643 nan 8.270 nan 0.000 0.464 139 R N 1.877 122.495 120.500 0.197 0.000 2.621 139 R HA 0.594 4.934 4.340 0.001 0.000 0.292 139 R C -1.397 174.957 176.300 0.090 0.000 0.969 139 R CA -0.578 55.612 56.100 0.150 0.000 0.887 139 R CB 2.181 32.562 30.300 0.134 0.000 1.180 139 R HN 0.817 nan 8.270 nan 0.000 0.450 140 G N -0.153 108.694 108.800 0.079 0.000 2.690 140 G HA2 0.211 4.172 3.960 0.001 0.000 0.291 140 G HA3 0.211 4.172 3.960 0.001 0.000 0.291 140 G C 0.134 175.046 174.900 0.020 0.000 1.403 140 G CA -0.302 44.820 45.100 0.036 0.000 0.864 140 G HN 0.592 nan 8.290 nan 0.000 0.480 141 S N -1.045 114.647 115.700 -0.014 0.000 2.489 141 S HA -0.012 4.458 4.470 0.001 0.000 0.228 141 S C 1.660 176.262 174.600 0.005 0.000 0.995 141 S CA 1.888 60.077 58.200 -0.017 0.000 0.934 141 S CB 0.023 63.185 63.200 -0.063 0.000 0.771 141 S HN 0.424 nan 8.310 nan 0.000 0.522 142 T N 1.960 116.521 114.554 0.011 0.000 2.988 142 T HA 0.147 4.498 4.350 0.001 0.000 0.240 142 T C 1.140 175.868 174.700 0.046 0.000 1.014 142 T CA 1.192 63.304 62.100 0.021 0.000 1.155 142 T CB -0.167 68.705 68.868 0.008 0.000 0.872 142 T HN 0.774 nan 8.240 nan 0.000 0.440 157 T N 1.527 116.093 114.554 0.019 0.000 2.795 157 T HA 0.722 5.073 4.350 0.001 0.000 0.282 157 T C -1.022 173.546 174.700 -0.221 0.000 0.980 157 T CA -0.171 61.930 62.100 0.002 0.000 1.012 157 T CB 0.756 69.613 68.868 -0.018 0.000 0.936 157 T HN 0.443 nan 8.240 nan 0.000 0.457 158 H N 0.780 119.857 119.070 0.011 0.000 2.894 158 H HA 0.510 5.066 4.556 0.001 0.000 0.367 158 H C -0.676 174.627 175.328 -0.042 0.000 1.144 158 H CA -0.651 55.395 56.048 -0.004 0.000 1.180 158 H CB 2.301 32.072 29.762 0.016 0.000 1.758 158 H HN 0.486 nan 8.280 nan 0.000 0.541 159 S N 0.183 115.907 115.700 0.040 0.000 2.689 159 S HA 0.848 5.319 4.470 0.001 0.000 0.306 159 S C 0.263 174.855 174.600 -0.013 0.000 1.104 159 S CA -0.109 58.069 58.200 -0.037 0.000 0.973 159 S CB 2.429 65.587 63.200 -0.070 0.000 1.121 159 S HN 0.915 nan 8.310 nan 0.000 0.523 160 G N 0.638 109.407 108.800 -0.052 0.000 2.393 160 G HA2 0.547 4.508 3.960 0.001 0.000 0.264 160 G HA3 0.547 4.508 3.960 0.001 0.000 0.264 160 G C -1.403 173.460 174.900 -0.061 0.000 1.221 160 G CA 0.029 45.107 45.100 -0.036 0.000 0.912 160 G HN 1.185 nan 8.290 nan 0.000 0.483 161 S N -1.570 114.100 115.700 -0.050 0.000 2.588 161 S HA 0.708 5.178 4.470 0.001 0.000 0.275 161 S C -0.900 173.669 174.600 -0.052 0.000 1.130 161 S CA -0.644 57.522 58.200 -0.056 0.000 0.855 161 S CB 1.678 64.854 63.200 -0.041 0.000 1.116 161 S HN 1.143 nan 8.310 nan 0.000 0.472 162 V N 2.583 122.466 119.914 -0.053 0.000 2.508 162 V HA 0.322 4.443 4.120 0.001 0.000 0.281 162 V C 1.601 177.684 176.094 -0.018 0.000 1.041 162 V CA 0.567 62.846 62.300 -0.034 0.000 1.016 162 V CB 0.696 32.501 31.823 -0.029 0.000 0.984 162 V HN 1.199 nan 8.190 nan 0.000 0.478 163 T N 1.084 115.629 114.554 -0.014 0.000 2.990 163 T HA 0.623 4.974 4.350 0.001 0.000 0.250 163 T C 0.339 175.045 174.700 0.010 0.000 1.041 163 T CA 0.477 62.571 62.100 -0.009 0.000 1.010 163 T CB 0.528 69.382 68.868 -0.024 0.000 1.003 163 T HN 1.080 nan 8.240 nan 0.000 0.499 164 A N 0.334 123.170 122.820 0.027 0.000 2.586 164 A HA 0.708 5.029 4.320 0.001 0.000 0.291 164 A C -1.836 175.795 177.584 0.078 0.000 1.062 164 A CA -0.993 51.075 52.037 0.052 0.000 0.666 164 A CB 0.703 19.743 19.000 0.066 0.000 1.281 164 A HN 0.296 nan 8.150 nan 0.000 0.421 165 L N 0.610 121.882 121.223 0.081 0.000 2.279 165 L HA 0.578 4.919 4.340 0.001 0.000 0.262 165 L C 1.101 178.034 176.870 0.104 0.000 1.019 165 L CA -0.787 54.109 54.840 0.095 0.000 0.823 165 L CB 1.553 43.653 42.059 0.068 0.000 1.358 165 L HN 1.052 nan 8.230 nan 0.000 0.432 166 N N 0.441 119.209 118.700 0.113 0.000 2.721 166 N HA -0.185 4.556 4.740 0.001 0.000 0.249 166 N C -0.342 175.236 175.510 0.113 0.000 1.072 166 N CA 0.278 53.393 53.050 0.107 0.000 0.710 166 N CB -0.056 38.478 38.487 0.078 0.000 0.993 166 N HN 0.740 nan 8.380 nan 0.000 0.547 167 A N 0.184 123.089 122.820 0.142 0.000 2.340 167 A HA 0.508 4.828 4.320 0.001 0.000 0.268 167 A C 0.355 177.945 177.584 0.009 0.000 1.100 167 A CA 0.183 52.290 52.037 0.116 0.000 0.803 167 A CB 0.832 19.990 19.000 0.263 0.000 1.043 167 A HN 0.281 nan 8.150 nan 0.000 0.488 168 T N 1.541 116.055 114.554 -0.066 0.000 2.767 168 T HA 0.515 4.866 4.350 0.001 0.000 0.284 168 T C -0.541 173.910 174.700 -0.415 0.000 0.973 168 T CA -0.194 61.791 62.100 -0.193 0.000 0.996 168 T CB 0.903 69.730 68.868 -0.069 0.000 0.927 168 T HN 0.428 nan 8.240 nan 0.000 0.456 169 V N 4.292 123.835 119.914 -0.617 0.000 2.483 169 V HA 0.452 4.573 4.120 0.001 0.000 0.297 169 V C -0.245 175.366 176.094 -0.805 0.000 1.027 169 V CA -1.053 60.732 62.300 -0.858 0.000 0.855 169 V CB 1.768 32.886 31.823 -1.176 0.000 0.995 169 V HN 0.759 nan 8.190 nan 0.000 0.424 170 N N 3.157 121.485 118.700 -0.620 0.000 2.469 170 N HA 0.317 5.058 4.740 0.001 0.000 0.253 170 N C -0.168 175.116 175.510 -0.377 0.000 0.970 170 N CA -0.346 52.442 53.050 -0.435 0.000 0.940 170 N CB 0.939 39.270 38.487 -0.261 0.000 1.128 170 N HN 0.535 nan 8.380 nan 0.000 0.503 171 Y N 2.197 122.415 120.300 -0.137 0.000 2.490 171 Y HA 0.317 4.868 4.550 0.002 0.000 0.281 171 Y C 1.640 177.507 175.900 -0.056 0.000 1.174 171 Y CA 0.523 58.576 58.100 -0.078 0.000 1.295 171 Y CB -0.221 38.229 38.460 -0.017 0.000 1.062 171 Y HN 0.716 nan 8.280 nan 0.000 0.522 172 G N -0.965 107.861 108.800 0.043 0.000 2.699 172 G HA2 0.212 4.173 3.960 0.001 0.000 0.686 172 G HA3 0.212 4.173 3.960 0.001 0.000 0.686 172 G C 0.509 175.423 174.900 0.024 0.000 1.301 172 G CA -0.448 44.664 45.100 0.021 0.000 0.816 172 G HN 0.924 nan 8.290 nan 0.000 0.595 173 G N -0.960 107.845 108.800 0.008 0.000 2.283 173 G HA2 0.352 4.312 3.960 0.001 0.000 0.280 173 G HA3 0.352 4.312 3.960 0.001 0.000 0.280 173 G C 2.050 176.946 174.900 -0.006 0.000 1.029 173 G CA 1.165 46.270 45.100 0.007 0.000 0.840 173 G HN 3.145 nan 8.290 nan 0.000 0.505 174 G N -1.269 107.517 108.800 -0.024 0.000 2.199 174 G HA2 -0.253 3.708 3.960 0.001 0.000 0.254 174 G HA3 -0.253 3.708 3.960 0.001 0.000 0.254 174 G C 0.106 174.955 174.900 -0.084 0.000 0.982 174 G CA 0.547 45.622 45.100 -0.042 0.000 0.632 174 G HN 0.829 nan 8.290 nan 0.000 0.529 175 D N 1.295 121.652 120.400 -0.072 0.000 2.483 175 D HA 0.464 5.105 4.640 0.001 0.000 0.220 175 D C 0.276 176.466 176.300 -0.183 0.000 1.173 175 D CA 0.195 54.102 54.000 -0.155 0.000 0.964 175 D CB 1.136 41.941 40.800 0.008 0.000 1.046 175 D HN 0.209 nan 8.370 nan 0.000 0.517 176 V N 1.931 121.672 119.914 -0.289 0.000 2.513 176 V HA 0.450 4.570 4.120 0.001 0.000 0.299 176 V C 0.420 176.139 176.094 -0.625 0.000 1.035 176 V CA -0.933 61.095 62.300 -0.454 0.000 0.889 176 V CB 2.027 33.565 31.823 -0.475 0.000 0.988 176 V HN 0.262 nan 8.190 nan 0.000 0.440 177 V N 2.133 121.657 119.914 -0.650 0.000 2.715 177 V HA 0.746 4.866 4.120 0.001 0.000 0.310 177 V C -1.307 174.412 176.094 -0.625 0.000 1.054 177 V CA -0.734 61.287 62.300 -0.465 0.000 0.928 177 V CB 1.606 33.382 31.823 -0.080 0.000 1.007 177 V HN 0.660 nan 8.190 nan 0.000 0.437 178 Y N 1.260 121.531 120.300 -0.047 0.000 2.587 178 Y HA 0.792 5.342 4.550 0.001 0.000 0.337 178 Y C 1.278 177.190 175.900 0.019 0.000 1.065 178 Y CA 0.006 58.086 58.100 -0.033 0.000 1.126 178 Y CB 2.026 40.468 38.460 -0.031 0.000 1.279 178 Y HN 1.168 nan 8.280 nan 0.000 0.489 179 G N 0.699 109.618 108.800 0.198 0.000 2.143 179 G HA2 -0.221 3.740 3.960 0.001 0.000 0.248 179 G HA3 -0.221 3.740 3.960 0.001 0.000 0.248 179 G C -0.217 174.779 174.900 0.161 0.000 0.991 179 G CA -0.244 44.951 45.100 0.158 0.000 0.689 179 G HN 0.262 nan 8.290 nan 0.000 0.522 180 M N -0.016 119.680 119.600 0.160 0.000 2.291 180 M HA 0.502 4.982 4.480 0.001 0.000 0.324 180 M C 1.009 177.474 176.300 0.275 0.000 1.148 180 M CA -0.991 54.444 55.300 0.226 0.000 1.104 180 M CB 0.643 33.376 32.600 0.221 0.000 1.483 180 M HN 0.083 nan 8.290 nan 0.000 0.467 181 I N 1.781 122.539 120.570 0.314 0.000 2.371 181 I HA 0.263 4.433 4.170 0.001 0.000 0.290 181 I C 0.683 176.986 176.117 0.311 0.000 1.028 181 I CA -0.244 61.221 61.300 0.275 0.000 1.345 181 I CB 0.472 38.620 38.000 0.246 0.000 1.407 181 I HN 0.515 nan 8.210 nan 0.000 0.501 182 R N 5.137 125.740 120.500 0.171 0.000 2.368 182 R HA 0.596 4.937 4.340 0.001 0.000 0.302 182 R C -0.552 175.713 176.300 -0.059 0.000 1.002 182 R CA -0.191 55.860 56.100 -0.081 0.000 0.929 182 R CB 1.424 31.682 30.300 -0.070 0.000 1.073 182 R HN 0.850 nan 8.270 nan 0.000 0.464 183 T N 0.172 114.656 114.554 -0.117 0.000 2.812 183 T HA 0.392 4.743 4.350 0.001 0.000 0.294 183 T C -0.637 174.021 174.700 -0.069 0.000 1.159 183 T CA -1.098 60.985 62.100 -0.029 0.000 1.008 183 T CB 1.459 70.376 68.868 0.081 0.000 1.289 183 T HN 0.684 nan 8.240 nan 0.000 0.514 191 c N 2.094 120.687 118.600 -0.012 0.000 2.517 191 c HA 0.810 5.381 4.570 0.001 0.000 0.357 191 c C -2.374 171.667 174.090 -0.082 0.000 1.485 191 c CA -1.826 54.457 56.329 -0.077 0.000 2.148 191 c CB 0.305 42.715 42.510 -0.166 0.000 2.019 191 c HN 0.677 nan 8.230 nan 0.000 0.576 192 P HA 0.426 nan 4.420 nan 0.000 0.276 192 P C 0.809 178.101 177.300 -0.014 0.000 1.243 192 P CA 1.986 65.074 63.100 -0.020 0.000 0.768 192 P CB 0.658 32.347 31.700 -0.019 0.000 0.856 193 G N 3.214 112.006 108.800 -0.014 0.000 2.307 193 G HA2 -0.201 3.760 3.960 0.001 0.000 0.210 193 G HA3 -0.201 3.760 3.960 0.001 0.000 0.210 193 G C 0.862 175.745 174.900 -0.029 0.000 1.005 193 G CA -0.136 44.949 45.100 -0.025 0.000 0.634 193 G HN 0.444 nan 8.290 nan 0.000 0.496 194 D N 1.279 121.671 120.400 -0.015 0.000 2.347 194 D HA 0.225 4.866 4.640 0.001 0.000 0.213 194 D C 1.426 177.723 176.300 -0.005 0.000 0.985 194 D CA 0.750 54.746 54.000 -0.006 0.000 0.879 194 D CB 0.070 40.873 40.800 0.004 0.000 0.919 194 D HN 0.344 nan 8.370 nan 0.000 0.526 195 S N -0.642 115.061 115.700 0.005 0.000 2.573 195 S HA 0.259 4.730 4.470 0.001 0.000 0.297 195 S C 1.549 176.122 174.600 -0.045 0.000 1.280 195 S CA 0.911 59.127 58.200 0.027 0.000 1.061 195 S CB 0.690 63.969 63.200 0.131 0.000 0.812 195 S HN 0.484 nan 8.310 nan 0.000 0.500 196 G N 2.426 111.204 108.800 -0.037 0.000 2.205 196 G HA2 -0.204 3.757 3.960 0.001 0.000 0.261 196 G HA3 -0.204 3.757 3.960 0.001 0.000 0.261 196 G C 0.441 175.318 174.900 -0.038 0.000 0.980 196 G CA 0.037 45.105 45.100 -0.054 0.000 0.632 196 G HN 1.131 nan 8.290 nan 0.000 0.533 197 G N 0.684 109.472 108.800 -0.019 0.000 2.606 197 G HA2 0.578 4.539 3.960 0.001 0.000 0.252 197 G HA3 0.578 4.539 3.960 0.001 0.000 0.252 197 G C -1.801 173.087 174.900 -0.021 0.000 1.206 197 G CA -0.259 44.808 45.100 -0.054 0.000 0.861 197 G HN 0.325 nan 8.290 nan 0.000 0.561 198 P HA 0.254 nan 4.420 nan 0.000 0.278 198 P C -0.892 176.486 177.300 0.130 0.000 1.238 198 P CA -0.494 62.444 63.100 -0.269 0.000 0.794 198 P CB 1.751 33.004 31.700 -0.746 0.000 0.955 199 L N 5.222 126.577 121.223 0.220 0.000 2.305 199 L HA 0.523 4.864 4.340 0.001 0.000 0.284 199 L C -0.917 176.101 176.870 0.248 0.000 1.013 199 L CA -0.725 54.118 54.840 0.004 0.000 0.819 199 L CB 0.566 42.313 42.059 -0.521 0.000 1.227 199 L HN 0.374 nan 8.230 nan 0.000 0.417 200 Y N 1.650 121.971 120.300 0.035 0.000 2.638 200 Y HA 0.817 5.368 4.550 0.001 0.000 0.339 200 Y C -0.862 175.039 175.900 0.001 0.000 1.084 200 Y CA -1.421 56.727 58.100 0.080 0.000 1.068 200 Y CB 1.681 40.236 38.460 0.159 0.000 1.294 200 Y HN 0.457 nan 8.280 nan 0.000 0.480 201 S N 1.799 117.581 115.700 0.137 0.000 2.746 201 S HA 0.635 5.106 4.470 0.001 0.000 0.273 201 S C -0.134 174.529 174.600 0.104 0.000 1.172 201 S CA 0.206 58.404 58.200 -0.003 0.000 1.116 201 S CB -0.323 62.860 63.200 -0.029 0.000 1.057 201 S HN 2.069 nan 8.310 nan 0.000 0.483 208 R N 1.630 122.171 120.500 0.069 0.000 2.265 208 R HA 0.799 5.139 4.340 0.001 0.000 0.319 208 R C 0.134 176.453 176.300 0.031 0.000 1.006 208 R CA -0.264 55.846 56.100 0.017 0.000 0.880 208 R CB 1.392 31.699 30.300 0.011 0.000 1.077 208 R HN 0.429 nan 8.270 nan 0.000 0.454 209 A N 4.106 126.848 122.820 -0.129 0.000 2.409 209 A HA 0.250 4.571 4.320 0.001 0.000 0.262 209 A C 0.735 178.235 177.584 -0.139 0.000 1.113 209 A CA -0.322 51.544 52.037 -0.285 0.000 0.790 209 A CB 0.242 18.579 19.000 -1.104 0.000 1.046 209 A HN 0.703 nan 8.150 nan 0.000 0.496 210 I N 1.180 121.776 120.570 0.042 0.000 3.812 210 I HA 0.262 4.433 4.170 0.001 0.000 0.292 210 I C 1.163 177.338 176.117 0.098 0.000 1.206 210 I CA 1.251 62.571 61.300 0.032 0.000 1.370 210 I CB -0.619 37.384 38.000 0.005 0.000 1.328 210 I HN 0.712 nan 8.210 nan 0.000 0.453 211 G N 1.231 110.171 108.800 0.234 0.000 2.650 211 G HA2 0.675 4.636 3.960 0.001 0.000 0.295 211 G HA3 0.675 4.636 3.960 0.001 0.000 0.295 211 G C -1.826 173.352 174.900 0.464 0.000 1.397 211 G CA -0.449 44.836 45.100 0.309 0.000 0.781 211 G HN -0.050 nan 8.290 nan 0.000 0.486 212 L N 0.576 122.081 121.223 0.471 0.000 2.386 212 L HA 0.455 4.796 4.340 0.001 0.000 0.271 212 L C 0.138 177.257 176.870 0.415 0.000 0.993 212 L CA -0.832 54.244 54.840 0.393 0.000 0.819 212 L CB 2.422 44.658 42.059 0.296 0.000 1.294 212 L HN 0.468 nan 8.230 nan 0.000 0.414 213 T N 0.633 115.369 114.554 0.304 0.000 2.853 213 T HA 0.016 4.367 4.350 0.001 0.000 0.298 213 T C 0.804 175.499 174.700 -0.009 0.000 0.978 213 T CA 0.230 62.330 62.100 0.001 0.000 1.152 213 T CB 1.370 70.247 68.868 0.016 0.000 0.914 213 T HN 0.750 nan 8.240 nan 0.000 0.539 214 S N 2.096 117.755 115.700 -0.069 0.000 2.655 214 S HA 0.594 5.065 4.470 0.001 0.000 0.231 214 S C 0.862 175.500 174.600 0.062 0.000 1.044 214 S CA 0.687 58.970 58.200 0.139 0.000 0.910 214 S CB 0.002 63.357 63.200 0.259 0.000 0.833 214 S HN 1.093 nan 8.310 nan 0.000 0.581 215 G N -1.459 107.379 108.800 0.063 0.000 2.317 215 G HA2 0.508 4.469 3.960 0.001 0.000 0.293 215 G HA3 0.508 4.469 3.960 0.001 0.000 0.293 215 G C -0.202 174.844 174.900 0.243 0.000 1.287 215 G CA 0.003 45.162 45.100 0.098 0.000 0.850 215 G HN 1.271 nan 8.290 nan 0.000 0.515 216 G N -1.405 107.553 108.800 0.262 0.000 2.455 216 G HA2 0.732 4.693 3.960 0.001 0.000 0.223 216 G HA3 0.732 4.693 3.960 0.001 0.000 0.223 216 G C -0.356 174.649 174.900 0.175 0.000 1.226 216 G CA 1.031 46.326 45.100 0.324 0.000 0.948 216 G HN 2.278 nan 8.290 nan 0.000 0.478 217 S N -1.343 114.427 115.700 0.116 0.000 2.697 217 S HA 0.973 5.443 4.470 0.001 0.000 0.289 217 S C 0.511 175.126 174.600 0.025 0.000 1.149 217 S CA 0.472 58.712 58.200 0.067 0.000 0.850 217 S CB 1.449 64.692 63.200 0.072 0.000 1.151 217 S HN 2.894 nan 8.310 nan 0.000 0.491 218 G N 0.935 109.744 108.800 0.015 0.000 2.681 218 G HA2 0.160 4.121 3.960 0.001 0.000 0.220 218 G HA3 0.160 4.121 3.960 0.001 0.000 0.220 218 G C -0.856 174.034 174.900 -0.016 0.000 1.353 218 G CA 0.052 45.151 45.100 -0.003 0.000 0.872 218 G HN 2.058 nan 8.290 nan 0.000 0.557 219 N N -3.557 115.125 118.700 -0.029 0.000 3.020 219 N HA 0.494 5.234 4.740 0.001 0.000 0.248 219 N C 0.467 175.938 175.510 -0.064 0.000 1.480 219 N CA 0.013 53.036 53.050 -0.045 0.000 0.874 219 N CB 0.762 39.231 38.487 -0.030 0.000 1.433 219 N HN 0.810 nan 8.380 nan 0.000 0.530 220 c N -0.874 117.667 118.600 -0.098 0.000 2.500 220 c HA 0.151 4.722 4.570 0.001 0.000 0.273 220 c C 2.454 176.521 174.090 -0.038 0.000 1.428 220 c CA 0.922 57.172 56.329 -0.131 0.000 1.766 220 c CB -1.394 40.954 42.510 -0.269 0.000 1.817 220 c HN 0.817 nan 8.230 nan 0.000 0.543 221 S N 0.442 116.130 115.700 -0.020 0.000 2.371 221 S HA -0.052 4.418 4.470 0.001 0.000 0.221 221 S C 1.930 176.531 174.600 0.002 0.000 1.036 221 S CA 1.581 59.782 58.200 0.002 0.000 0.965 221 S CB -0.071 63.132 63.200 0.004 0.000 0.845 221 S HN 0.574 nan 8.310 nan 0.000 0.475 222 S N 0.246 115.943 115.700 -0.005 0.000 2.535 222 S HA 0.510 4.981 4.470 0.001 0.000 0.214 222 S C 0.567 175.164 174.600 -0.005 0.000 0.980 222 S CA 0.384 58.582 58.200 -0.002 0.000 0.907 222 S CB 0.521 63.719 63.200 -0.003 0.000 0.790 222 S HN 0.977 nan 8.310 nan 0.000 0.510 223 G N -0.261 108.532 108.800 -0.013 0.000 2.674 223 G HA2 0.390 4.351 3.960 0.001 0.000 0.686 223 G HA3 0.390 4.351 3.960 0.001 0.000 0.686 223 G C -0.450 174.437 174.900 -0.021 0.000 1.195 223 G CA -0.690 44.401 45.100 -0.014 0.000 0.776 223 G HN 0.655 nan 8.290 nan 0.000 0.654 224 G N -1.100 107.684 108.800 -0.027 0.000 2.682 224 G HA2 0.921 4.882 3.960 0.001 0.000 0.303 224 G HA3 0.921 4.882 3.960 0.001 0.000 0.303 224 G C -1.000 173.874 174.900 -0.044 0.000 1.341 224 G CA 0.462 45.545 45.100 -0.029 0.000 0.784 224 G HN 1.273 nan 8.290 nan 0.000 0.497 225 T N 0.838 115.355 114.554 -0.062 0.000 2.881 225 T HA 0.666 5.017 4.350 0.001 0.000 0.291 225 T C -0.695 173.881 174.700 -0.207 0.000 0.990 225 T CA -0.198 61.810 62.100 -0.154 0.000 0.976 225 T CB 1.546 70.316 68.868 -0.164 0.000 0.970 225 T HN 0.528 nan 8.240 nan 0.000 0.438 226 T N 3.299 117.710 114.554 -0.238 0.000 2.863 226 T HA 0.690 5.041 4.350 0.001 0.000 0.285 226 T C -0.846 173.611 174.700 -0.406 0.000 1.009 226 T CA -0.482 61.473 62.100 -0.242 0.000 0.989 226 T CB 0.757 69.508 68.868 -0.195 0.000 1.004 226 T HN 0.314 nan 8.240 nan 0.000 0.455 227 F N 1.591 121.421 119.950 -0.201 0.000 2.458 227 F HA 0.742 5.270 4.527 0.001 0.000 0.330 227 F C -0.431 175.170 175.800 -0.332 0.000 1.082 227 F CA -0.964 56.996 58.000 -0.067 0.000 0.995 227 F CB 1.243 40.234 39.000 -0.014 0.000 1.170 227 F HN 0.431 nan 8.300 nan 0.000 0.478 228 F N 0.269 120.392 119.950 0.288 0.000 2.576 228 F HA 0.417 4.944 4.527 0.001 0.000 0.313 228 F C -0.357 175.581 175.800 0.230 0.000 1.078 228 F CA -1.148 56.989 58.000 0.228 0.000 0.921 228 F CB 1.792 40.891 39.000 0.165 0.000 1.232 228 F HN 0.262 nan 8.300 nan 0.000 0.459 229 Q N 4.006 124.043 119.800 0.395 0.000 2.267 229 Q HA 0.427 4.768 4.340 0.001 0.000 0.255 229 Q C -2.784 173.399 176.000 0.304 0.000 0.923 229 Q CA -2.009 53.993 55.803 0.332 0.000 0.925 229 Q CB 1.365 30.311 28.738 0.347 0.000 1.195 229 Q HN 0.132 nan 8.270 nan 0.000 0.417 230 P HA -0.078 nan 4.420 nan 0.000 0.267 230 P C 0.063 177.432 177.300 0.116 0.000 1.209 230 P CA 0.044 63.241 63.100 0.161 0.000 0.763 230 P CB 1.022 32.792 31.700 0.116 0.000 0.816 231 V N 3.677 123.645 119.914 0.090 0.000 2.809 231 V HA -0.169 3.952 4.120 0.001 0.000 0.256 231 V C 1.942 177.997 176.094 -0.066 0.000 1.080 231 V CA 2.681 65.000 62.300 0.032 0.000 1.102 231 V CB -1.221 30.612 31.823 0.017 0.000 0.705 231 V HN 0.679 nan 8.190 nan 0.000 0.475 232 T N -2.574 111.946 114.554 -0.057 0.000 2.833 232 T HA -0.165 4.185 4.350 0.001 0.000 0.269 232 T C 1.696 176.325 174.700 -0.118 0.000 1.054 232 T CA 1.262 63.312 62.100 -0.084 0.000 1.135 232 T CB -0.356 68.480 68.868 -0.053 0.000 0.869 232 T HN 0.449 nan 8.240 nan 0.000 0.466 233 E N 2.410 122.544 120.200 -0.109 0.000 2.077 233 E HA 0.068 4.418 4.350 0.001 0.000 0.193 233 E C 2.158 178.504 176.600 -0.424 0.000 0.989 233 E CA 1.174 57.480 56.400 -0.158 0.000 0.800 233 E CB -0.866 28.816 29.700 -0.030 0.000 0.746 233 E HN 0.720 nan 8.360 nan 0.000 0.452 234 A N 1.249 123.717 122.820 -0.586 0.000 2.176 234 A HA 0.071 4.392 4.320 0.001 0.000 0.214 234 A C 1.831 179.105 177.584 -0.516 0.000 1.327 234 A CA 0.258 51.716 52.037 -0.965 0.000 1.015 234 A CB -0.879 17.724 19.000 -0.663 0.000 0.818 234 A HN 0.048 nan 8.150 nan 0.000 0.500 235 V N -1.120 118.679 119.914 -0.192 0.000 2.465 235 V HA -0.511 3.610 4.120 0.001 0.000 0.229 235 V C 2.775 178.756 176.094 -0.190 0.000 1.194 235 V CA 2.679 64.889 62.300 -0.151 0.000 1.060 235 V CB -1.436 30.311 31.823 -0.127 0.000 1.081 235 V HN 0.816 nan 8.190 nan 0.000 0.468 236 A N -2.144 120.471 122.820 -0.341 0.000 1.933 236 A HA -0.190 4.131 4.320 0.001 0.000 0.218 236 A C 1.713 179.101 177.584 -0.325 0.000 1.175 236 A CA 2.308 54.106 52.037 -0.398 0.000 0.628 236 A CB -0.459 18.105 19.000 -0.727 0.000 0.814 236 A HN 0.718 nan 8.150 nan 0.000 0.444 237 Y N -1.175 119.039 120.300 -0.142 0.000 2.458 237 Y HA 0.389 4.940 4.550 0.002 0.000 0.256 237 Y C 1.746 177.553 175.900 -0.155 0.000 1.159 237 Y CA -0.519 57.482 58.100 -0.164 0.000 1.261 237 Y CB -0.477 37.831 38.460 -0.252 0.000 1.119 237 Y HN 0.403 nan 8.280 nan 0.000 0.524 238 G N 1.106 109.907 108.800 0.001 0.000 2.246 238 G HA2 -0.192 3.769 3.960 0.001 0.000 0.273 238 G HA3 -0.192 3.769 3.960 0.001 0.000 0.273 238 G C 0.025 174.917 174.900 -0.013 0.000 1.055 238 G CA 0.374 45.467 45.100 -0.012 0.000 0.851 238 G HN 0.433 nan 8.290 nan 0.000 0.500 239 V N -3.926 115.979 119.914 -0.015 0.000 3.166 239 V HA 1.010 5.131 4.120 0.001 0.000 0.317 239 V C 0.278 176.380 176.094 0.013 0.000 1.136 239 V CA -0.381 61.919 62.300 0.000 0.000 1.035 239 V CB 2.091 33.905 31.823 -0.015 0.000 1.110 239 V HN 0.728 nan 8.190 nan 0.000 0.450 240 S N -0.157 115.574 115.700 0.052 0.000 2.588 240 S HA 0.728 5.199 4.470 0.001 0.000 0.275 240 S C -0.418 174.258 174.600 0.126 0.000 1.130 240 S CA -0.292 57.939 58.200 0.052 0.000 0.855 240 S CB 1.786 65.020 63.200 0.056 0.000 1.116 240 S HN 1.596 nan 8.310 nan 0.000 0.472 241 V N 1.129 121.070 119.914 0.046 0.000 3.003 241 V HA 0.772 4.893 4.120 0.001 0.000 0.305 241 V C -0.649 175.522 176.094 0.127 0.000 1.078 241 V CA -0.109 62.200 62.300 0.017 0.000 1.083 241 V CB -0.141 31.589 31.823 -0.155 0.000 1.039 241 V HN 0.967 nan 8.190 nan 0.000 0.481 242 Y N 0.000 120.330 120.300 0.049 0.000 2.660 242 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.133 58.100 0.056 0.000 1.940 242 Y CB 0.000 38.509 38.460 0.082 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758