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 1cso_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 0.000 176.094 176.117 -0.038 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 16 I CB 0.000 38.001 38.000 0.002 0.000 1.214 17 S N 3.734 119.391 115.700 -0.072 0.000 2.705 17 S HA 0.785 5.255 4.470 0.001 0.000 0.280 17 S C -0.162 174.346 174.600 -0.154 0.000 1.174 17 S CA -0.273 57.870 58.200 -0.094 0.000 0.823 17 S CB 1.133 64.278 63.200 -0.091 0.000 1.162 17 S HN 1.209 nan 8.310 nan 0.000 0.487 18 G N -0.228 108.453 108.800 -0.199 0.000 2.265 18 G HA2 0.503 4.463 3.960 0.001 0.000 0.240 18 G HA3 0.503 4.463 3.960 0.001 0.000 0.240 18 G C 0.786 175.538 174.900 -0.246 0.000 1.270 18 G CA 0.488 45.406 45.100 -0.304 0.000 0.901 18 G HN 1.974 nan 8.290 nan 0.000 0.507 30 A N 1.034 123.784 122.820 -0.116 0.000 2.425 30 A HA 0.654 4.975 4.320 0.001 0.000 0.249 30 A C 0.292 177.749 177.584 -0.212 0.000 1.084 30 A CA -0.103 51.815 52.037 -0.199 0.000 0.781 30 A CB -0.050 18.825 19.000 -0.209 0.000 1.019 30 A HN 0.518 nan 8.150 nan 0.000 0.490 31 I N -1.181 119.217 120.570 -0.288 0.000 2.619 31 I HA 0.684 4.855 4.170 0.001 0.000 0.292 31 I C -1.745 174.416 176.117 0.074 0.000 1.100 31 I CA -0.887 60.388 61.300 -0.043 0.000 1.043 31 I CB 1.889 39.817 38.000 -0.119 0.000 1.239 31 I HN 0.531 nan 8.210 nan 0.000 0.420 32 Y N 3.729 124.338 120.300 0.516 0.000 2.377 32 Y HA 0.651 5.203 4.550 0.003 0.000 0.339 32 Y C 0.789 176.932 175.900 0.405 0.000 1.011 32 Y CA -0.475 57.886 58.100 0.435 0.000 1.093 32 Y CB 2.106 40.730 38.460 0.273 0.000 1.201 32 Y HN 0.817 nan 8.280 nan 0.000 0.455 33 S N 0.646 116.400 115.700 0.090 0.000 2.667 33 S HA 0.703 5.173 4.470 0.001 0.000 0.292 33 S C 0.140 174.762 174.600 0.037 0.000 1.108 33 S CA -0.429 57.484 58.200 -0.477 0.000 0.992 33 S CB 0.823 63.315 63.200 -1.181 0.000 1.269 33 S HN 0.677 nan 8.310 nan 0.000 0.528 40 G N 0.906 109.740 108.800 0.058 0.000 2.510 40 G HA2 0.614 4.575 3.960 0.001 0.000 0.277 40 G HA3 0.614 4.575 3.960 0.001 0.000 0.277 40 G C -2.035 172.952 174.900 0.145 0.000 1.223 40 G CA -0.596 44.563 45.100 0.098 0.000 0.887 40 G HN 0.472 nan 8.290 nan 0.000 0.485 41 R N -0.984 119.566 120.500 0.083 0.000 2.599 41 R HA 0.714 5.054 4.340 0.001 0.000 0.295 41 R C -0.971 175.318 176.300 -0.019 0.000 0.963 41 R CA -0.374 55.697 56.100 -0.048 0.000 0.883 41 R CB 1.552 31.723 30.300 -0.217 0.000 1.171 41 R HN 0.662 nan 8.270 nan 0.000 0.450 42 c N 0.467 119.054 118.600 -0.022 0.000 3.277 42 c HA 0.702 5.273 4.570 0.001 0.000 0.367 42 c C -0.645 173.359 174.090 -0.143 0.000 1.949 42 c CA -0.474 55.825 56.329 -0.049 0.000 1.428 42 c CB 2.367 44.867 42.510 -0.017 0.000 2.409 42 c HN 0.868 nan 8.230 nan 0.000 0.460 43 S N 0.106 115.710 115.700 -0.159 0.000 2.568 43 S HA 0.607 5.078 4.470 0.001 0.000 0.293 43 S C -1.059 173.395 174.600 -0.244 0.000 1.089 43 S CA -0.387 57.700 58.200 -0.189 0.000 0.945 43 S CB 1.389 64.510 63.200 -0.133 0.000 1.077 43 S HN 0.619 nan 8.310 nan 0.000 0.485 44 L N 2.669 123.704 121.223 -0.313 0.000 2.367 44 L HA 0.445 4.785 4.340 0.001 0.000 0.275 44 L C 1.263 177.975 176.870 -0.262 0.000 1.129 44 L CA 0.135 54.743 54.840 -0.386 0.000 0.839 44 L CB 0.455 42.195 42.059 -0.532 0.000 1.133 44 L HN 0.901 nan 8.230 nan 0.000 0.453 45 G N 4.635 113.340 108.800 -0.158 0.000 2.654 45 G HA2 0.021 3.981 3.960 0.001 0.000 0.215 45 G HA3 0.021 3.981 3.960 0.001 0.000 0.215 45 G C -0.238 174.359 174.900 -0.505 0.000 1.310 45 G CA 0.172 45.134 45.100 -0.231 0.000 0.866 45 G HN 0.472 nan 8.290 nan 0.000 0.558 46 F N -0.685 119.298 119.950 0.054 0.000 2.613 46 F HA 0.458 4.986 4.527 0.001 0.000 0.310 46 F C -0.096 175.775 175.800 0.119 0.000 1.085 46 F CA -1.174 56.843 58.000 0.027 0.000 0.945 46 F CB 1.658 40.663 39.000 0.008 0.000 1.298 46 F HN -0.045 nan 8.300 nan 0.000 0.455 47 N N -0.246 118.621 118.700 0.277 0.000 2.405 47 N HA 0.122 4.862 4.740 0.001 0.000 0.269 47 N C 0.787 176.514 175.510 0.362 0.000 1.249 47 N CA 0.151 53.422 53.050 0.370 0.000 0.974 47 N CB 0.941 39.598 38.487 0.283 0.000 1.204 47 N HN 0.622 nan 8.380 nan 0.000 0.565 48 S N -1.660 113.934 115.700 -0.175 0.000 2.711 48 S HA -0.031 4.439 4.470 0.001 0.000 0.237 48 S C 0.399 174.825 174.600 -0.290 0.000 0.971 48 S CA 0.193 58.253 58.200 -0.233 0.000 0.964 48 S CB -0.741 62.405 63.200 -0.091 0.000 0.775 48 S HN 0.391 nan 8.310 nan 0.000 0.540 49 T N 2.546 116.939 114.554 -0.270 0.000 2.744 49 T HA 0.433 4.784 4.350 0.001 0.000 0.291 49 T C -0.875 173.643 174.700 -0.303 0.000 0.957 49 T CA -0.300 61.673 62.100 -0.211 0.000 1.002 49 T CB 0.273 69.100 68.868 -0.070 0.000 0.919 49 T HN 0.253 nan 8.240 nan 0.000 0.468 50 Y N 2.455 122.702 120.300 -0.087 0.000 2.342 50 Y HA 0.556 5.107 4.550 0.001 0.000 0.334 50 Y C -0.192 175.750 175.900 0.070 0.000 1.067 50 Y CA -0.636 57.517 58.100 0.088 0.000 1.128 50 Y CB 0.898 39.397 38.460 0.065 0.000 1.200 50 Y HN 0.595 nan 8.280 nan 0.000 0.464 51 Y N 2.000 122.563 120.300 0.439 0.000 2.790 51 Y HA 0.651 5.202 4.550 0.002 0.000 0.323 51 Y C -0.895 175.187 175.900 0.304 0.000 1.230 51 Y CA -1.736 56.471 58.100 0.178 0.000 1.121 51 Y CB 1.666 40.121 38.460 -0.008 0.000 1.328 51 Y HN 0.405 nan 8.280 nan 0.000 0.514 52 F N -0.556 119.492 119.950 0.164 0.000 2.608 52 F HA 0.793 5.320 4.527 -0.000 0.000 0.309 52 F C -2.219 173.598 175.800 0.028 0.000 1.103 52 F CA -1.621 56.441 58.000 0.105 0.000 0.954 52 F CB 0.536 39.522 39.000 -0.023 0.000 1.267 52 F HN 0.255 nan 8.300 nan 0.000 0.444 53 L N 2.694 124.134 121.223 0.361 0.000 2.399 53 L HA 0.848 5.189 4.340 0.001 0.000 0.265 53 L C 0.361 177.378 176.870 0.246 0.000 1.089 53 L CA -0.516 54.475 54.840 0.251 0.000 0.802 53 L CB 1.781 44.014 42.059 0.290 0.000 1.180 53 L HN 1.037 nan 8.230 nan 0.000 0.454 54 T N -0.005 114.627 114.554 0.130 0.000 2.653 54 T HA 0.615 4.966 4.350 0.001 0.000 0.306 54 T C -1.363 173.339 174.700 0.003 0.000 1.426 54 T CA -0.037 62.078 62.100 0.024 0.000 1.008 54 T CB 1.100 69.912 68.868 -0.094 0.000 1.692 54 T HN 0.702 nan 8.240 nan 0.000 0.483 55 A N 0.159 122.904 122.820 -0.125 0.000 2.407 55 A HA 0.570 4.891 4.320 0.001 0.000 0.248 55 A C 1.568 179.010 177.584 -0.236 0.000 1.082 55 A CA 0.489 52.396 52.037 -0.216 0.000 0.785 55 A CB -0.227 18.426 19.000 -0.579 0.000 1.020 55 A HN 1.151 nan 8.150 nan 0.000 0.489 56 G N 0.447 109.152 108.800 -0.159 0.000 2.402 56 G HA2 -0.214 3.747 3.960 0.001 0.000 0.216 56 G HA3 -0.214 3.747 3.960 0.001 0.000 0.216 56 G C 1.255 176.012 174.900 -0.238 0.000 1.162 56 G CA 1.132 46.182 45.100 -0.083 0.000 0.777 56 G HN 1.056 nan 8.290 nan 0.000 0.539 57 H N -0.647 118.050 119.070 -0.621 0.000 2.543 57 H HA -0.004 4.553 4.556 0.001 0.000 0.286 57 H C 1.919 177.085 175.328 -0.270 0.000 1.037 57 H CA 1.142 56.697 56.048 -0.822 0.000 1.250 57 H CB -0.660 28.217 29.762 -1.474 0.000 1.373 57 H HN 0.326 nan 8.280 nan 0.000 0.580 58 c N 1.281 119.629 118.600 -0.420 0.000 2.518 58 c HA -0.009 4.562 4.570 0.001 0.000 0.283 58 c C 2.944 177.204 174.090 0.284 0.000 1.351 58 c CA 1.058 57.365 56.329 -0.036 0.000 1.745 58 c CB -0.358 42.099 42.510 -0.088 0.000 2.107 58 c HN 0.820 nan 8.230 nan 0.000 0.502 59 T N -1.190 113.470 114.554 0.177 0.000 3.043 59 T HA -0.038 4.313 4.350 0.001 0.000 0.263 59 T C 0.408 175.216 174.700 0.181 0.000 1.094 59 T CA 0.673 62.947 62.100 0.288 0.000 1.127 59 T CB -0.253 68.704 68.868 0.149 0.000 0.905 59 T HN 0.485 nan 8.240 nan 0.000 0.490 63 A N 0.178 122.994 122.820 -0.006 0.000 2.340 63 A HA 0.846 5.166 4.320 0.001 0.000 0.331 63 A C 1.000 178.517 177.584 -0.112 0.000 1.140 63 A CA 0.564 52.520 52.037 -0.135 0.000 0.801 63 A CB 1.439 20.281 19.000 -0.263 0.000 1.234 63 A HN 0.740 nan 8.150 nan 0.000 0.469 64 T N -1.729 112.699 114.554 -0.210 0.000 3.238 64 T HA 0.216 4.566 4.350 0.001 0.000 0.242 64 T C 0.696 175.246 174.700 -0.249 0.000 0.980 64 T CA 1.028 63.039 62.100 -0.149 0.000 1.235 64 T CB -0.445 68.361 68.868 -0.103 0.000 1.069 64 T HN 0.549 nan 8.240 nan 0.000 0.407 65 T N 1.497 115.797 114.554 -0.424 0.000 2.928 65 T HA 0.567 4.918 4.350 0.001 0.000 0.284 65 T C -1.539 172.599 174.700 -0.937 0.000 1.008 65 T CA -0.502 61.217 62.100 -0.635 0.000 1.057 65 T CB 0.999 69.365 68.868 -0.835 0.000 1.018 65 T HN 0.458 nan 8.240 nan 0.000 0.493 66 W N 1.050 122.000 121.300 -0.583 0.000 2.785 66 W HA 0.576 5.237 4.660 0.002 0.000 0.333 66 W C -0.941 175.409 176.519 -0.281 0.000 1.062 66 W CA -0.801 56.403 57.345 -0.236 0.000 1.233 66 W CB 1.318 30.799 29.460 0.036 0.000 1.413 66 W HN 0.498 nan 8.180 nan 0.000 0.489 67 W N 1.627 123.154 121.300 0.378 0.000 2.719 67 W HA 0.719 5.377 4.660 -0.003 0.000 0.352 67 W C 0.087 176.814 176.519 0.347 0.000 1.085 67 W CA -1.407 56.105 57.345 0.278 0.000 1.187 67 W CB 1.376 30.926 29.460 0.150 0.000 1.417 67 W HN 0.415 nan 8.180 nan 0.000 0.557 79 S N -1.449 113.569 115.700 -1.137 0.000 2.447 79 S HA 0.035 4.505 4.470 0.001 0.000 0.233 79 S C 1.619 175.882 174.600 -0.561 0.000 1.006 79 S CA 0.816 58.351 58.200 -1.108 0.000 0.957 79 S CB -0.512 62.334 63.200 -0.590 0.000 0.773 79 S HN 0.858 nan 8.310 nan 0.000 0.507 80 A N 1.306 123.885 122.820 -0.402 0.000 2.066 80 A HA 0.258 4.578 4.320 0.001 0.000 0.218 80 A C 1.250 178.602 177.584 -0.386 0.000 1.157 80 A CA 0.678 52.536 52.037 -0.298 0.000 0.670 80 A CB -0.451 18.437 19.000 -0.187 0.000 0.804 80 A HN 0.374 nan 8.150 nan 0.000 0.453 81 R N -1.605 118.611 120.500 -0.475 0.000 3.532 81 R HA -0.122 4.219 4.340 0.001 0.000 0.284 81 R C 0.944 177.008 176.300 -0.393 0.000 1.140 81 R CA 1.245 56.854 56.100 -0.819 0.000 0.768 81 R CB -2.912 26.557 30.300 -1.384 0.000 1.252 81 R HN 0.788 nan 8.270 nan 0.000 0.454 82 T N -6.481 108.017 114.554 -0.094 0.000 3.014 82 T HA 0.163 4.514 4.350 0.001 0.000 0.250 82 T C 0.699 175.499 174.700 0.168 0.000 1.060 82 T CA 0.629 62.748 62.100 0.031 0.000 1.040 82 T CB 0.560 69.424 68.868 -0.008 0.000 0.971 82 T HN 0.116 nan 8.240 nan 0.000 0.497 83 T N 2.969 117.667 114.554 0.241 0.000 2.788 83 T HA 0.606 4.956 4.350 0.001 0.000 0.296 83 T C -0.381 174.544 174.700 0.376 0.000 1.009 83 T CA -0.530 61.724 62.100 0.257 0.000 0.949 83 T CB 1.567 70.541 68.868 0.177 0.000 0.946 83 T HN 0.123 nan 8.240 nan 0.000 0.453 84 V N 5.351 125.424 119.914 0.265 0.000 2.546 84 V HA 0.310 4.430 4.120 0.001 0.000 0.284 84 V C 1.062 177.225 176.094 0.115 0.000 1.050 84 V CA -0.343 62.007 62.300 0.084 0.000 0.981 84 V CB 1.192 33.001 31.823 -0.023 0.000 0.990 84 V HN 0.830 nan 8.190 nan 0.000 0.474 85 L N 2.512 123.797 121.223 0.102 0.000 2.276 85 L HA 0.562 4.902 4.340 0.001 0.000 0.194 85 L C 1.158 178.117 176.870 0.147 0.000 1.099 85 L CA 1.182 56.157 54.840 0.226 0.000 0.800 85 L CB 0.030 42.272 42.059 0.305 0.000 0.994 85 L HN 0.871 nan 8.230 nan 0.000 0.475 86 G N -0.947 107.874 108.800 0.035 0.000 2.435 86 G HA2 0.387 4.348 3.960 0.001 0.000 0.296 86 G HA3 0.387 4.348 3.960 0.001 0.000 0.296 86 G C -1.416 173.449 174.900 -0.058 0.000 1.240 86 G CA 0.157 45.228 45.100 -0.049 0.000 0.872 86 G HN 0.051 nan 8.290 nan 0.000 0.480 87 T N -1.946 112.562 114.554 -0.076 0.000 2.893 87 T HA 0.627 4.978 4.350 0.001 0.000 0.291 87 T C -0.166 174.524 174.700 -0.018 0.000 1.028 87 T CA -0.430 61.651 62.100 -0.031 0.000 0.995 87 T CB 1.537 70.366 68.868 -0.064 0.000 1.051 87 T HN 0.619 nan 8.240 nan 0.000 0.470 88 T N 2.550 117.147 114.554 0.071 0.000 2.871 88 T HA 0.192 4.543 4.350 0.001 0.000 0.296 88 T C 0.964 175.653 174.700 -0.018 0.000 0.998 88 T CA -0.245 61.885 62.100 0.049 0.000 1.162 88 T CB 0.383 69.331 68.868 0.133 0.000 0.947 88 T HN 0.727 nan 8.240 nan 0.000 0.536 89 S N 1.425 117.086 115.700 -0.065 0.000 2.526 89 S HA 0.433 4.904 4.470 0.001 0.000 0.220 89 S C 0.850 175.379 174.600 -0.119 0.000 1.017 89 S CA -0.265 57.898 58.200 -0.062 0.000 0.930 89 S CB 0.839 64.039 63.200 0.001 0.000 0.856 89 S HN 1.001 nan 8.310 nan 0.000 0.497 90 G N 0.456 109.172 108.800 -0.140 0.000 2.702 90 G HA2 0.563 4.524 3.960 0.001 0.000 0.296 90 G HA3 0.563 4.524 3.960 0.001 0.000 0.296 90 G C -1.190 173.738 174.900 0.047 0.000 1.463 90 G CA -0.234 44.814 45.100 -0.086 0.000 0.890 90 G HN 0.118 nan 8.290 nan 0.000 0.534 100 N N -1.367 117.237 118.700 -0.160 0.000 1.823 100 N HA -0.118 4.623 4.740 0.001 0.000 0.214 100 N C 0.289 175.874 175.510 0.126 0.000 0.706 100 N CA 2.095 55.199 53.050 0.089 0.000 4.239 100 N CB -1.348 37.193 38.487 0.089 0.000 0.705 100 N HN 0.580 nan 8.380 nan 0.000 0.239 101 N N 0.850 119.592 118.700 0.070 0.000 2.906 101 N HA 0.399 5.139 4.740 0.001 0.000 0.327 101 N C -1.095 174.530 175.510 0.191 0.000 1.344 101 N CA -0.200 52.921 53.050 0.118 0.000 0.823 101 N CB 0.936 39.416 38.487 -0.013 0.000 1.351 101 N HN 0.174 nan 8.380 nan 0.000 0.604 102 D N 0.007 120.542 120.400 0.225 0.000 2.978 102 D HA 0.182 4.822 4.640 0.001 0.000 0.268 102 D C -1.543 174.903 176.300 0.244 0.000 1.252 102 D CA -0.143 54.030 54.000 0.289 0.000 0.771 102 D CB -0.160 40.875 40.800 0.392 0.000 1.361 102 D HN 0.460 nan 8.370 nan 0.000 0.558 103 Y N -1.256 119.141 120.300 0.161 0.000 2.609 103 Y HA 0.893 5.443 4.550 0.001 0.000 0.342 103 Y C -0.156 175.839 175.900 0.158 0.000 1.058 103 Y CA -1.297 56.880 58.100 0.128 0.000 1.055 103 Y CB 1.469 39.996 38.460 0.112 0.000 1.292 103 Y HN 0.021 nan 8.280 nan 0.000 0.476 104 G N 0.908 109.920 108.800 0.354 0.000 2.698 104 G HA2 0.585 4.546 3.960 0.001 0.000 0.293 104 G HA3 0.585 4.546 3.960 0.001 0.000 0.293 104 G C -2.471 172.527 174.900 0.164 0.000 1.437 104 G CA -0.912 44.325 45.100 0.229 0.000 0.852 104 G HN 1.016 nan 8.290 nan 0.000 0.499 105 I N 0.362 120.902 120.570 -0.050 0.000 2.730 105 I HA 0.762 4.933 4.170 0.001 0.000 0.298 105 I C -1.240 174.671 176.117 -0.343 0.000 1.089 105 I CA -1.074 60.080 61.300 -0.242 0.000 1.041 105 I CB 2.322 40.002 38.000 -0.532 0.000 1.235 105 I HN 0.348 nan 8.210 nan 0.000 0.423 106 V N 6.823 126.399 119.914 -0.562 0.000 2.588 106 V HA 0.488 4.608 4.120 0.001 0.000 0.304 106 V C -0.231 175.546 176.094 -0.528 0.000 1.042 106 V CA -0.710 61.183 62.300 -0.679 0.000 0.877 106 V CB 1.807 32.765 31.823 -1.443 0.000 0.996 106 V HN 0.716 nan 8.190 nan 0.000 0.425 107 R N 3.042 123.363 120.500 -0.298 0.000 2.308 107 R HA 0.345 4.685 4.340 0.001 0.000 0.305 107 R C -1.223 174.898 176.300 -0.298 0.000 1.053 107 R CA -0.465 55.412 56.100 -0.371 0.000 0.957 107 R CB 0.501 30.616 30.300 -0.309 0.000 1.022 107 R HN 0.643 nan 8.270 nan 0.000 0.461 108 Y N 2.440 122.624 120.300 -0.194 0.000 2.544 108 Y HA -0.040 4.509 4.550 -0.000 0.000 0.330 108 Y C 1.610 177.472 175.900 -0.064 0.000 1.136 108 Y CA 0.888 58.962 58.100 -0.044 0.000 1.417 108 Y CB 1.493 39.973 38.460 0.034 0.000 1.229 108 Y HN 0.726 nan 8.280 nan 0.000 0.532 109 T N -1.503 113.130 114.554 0.133 0.000 2.969 109 T HA 0.070 4.420 4.350 0.001 0.000 0.250 109 T C 0.512 175.264 174.700 0.086 0.000 1.021 109 T CA -0.326 61.811 62.100 0.062 0.000 1.003 109 T CB 0.015 68.886 68.868 0.006 0.000 1.040 109 T HN 0.430 nan 8.240 nan 0.000 0.492 110 N N 3.051 121.842 118.700 0.151 0.000 2.442 110 N HA 0.075 4.816 4.740 0.001 0.000 0.265 110 N C 1.073 176.617 175.510 0.058 0.000 1.138 110 N CA 0.608 53.726 53.050 0.114 0.000 0.956 110 N CB 1.619 40.204 38.487 0.163 0.000 1.067 110 N HN 0.483 nan 8.380 nan 0.000 0.474 111 T N -0.720 113.846 114.554 0.019 0.000 3.086 111 T HA 0.012 4.362 4.350 0.001 0.000 0.250 111 T C 1.261 175.932 174.700 -0.048 0.000 1.074 111 T CA 0.940 63.028 62.100 -0.020 0.000 0.988 111 T CB -0.094 68.770 68.868 -0.006 0.000 0.988 111 T HN 0.516 nan 8.240 nan 0.000 0.530 112 T N -0.773 113.759 114.554 -0.035 0.000 2.999 112 T HA 0.408 4.759 4.350 0.001 0.000 0.247 112 T C 0.856 175.520 174.700 -0.061 0.000 1.012 112 T CA -0.471 61.603 62.100 -0.043 0.000 1.048 112 T CB -0.407 68.451 68.868 -0.017 0.000 1.020 112 T HN 0.422 nan 8.240 nan 0.000 0.478 113 I N 4.201 124.743 120.570 -0.048 0.000 2.845 113 I HA 0.124 4.295 4.170 0.001 0.000 0.296 113 I C -2.349 173.691 176.117 -0.129 0.000 1.216 113 I CA -1.946 59.322 61.300 -0.052 0.000 1.438 113 I CB 0.898 38.901 38.000 0.005 0.000 1.342 113 I HN 0.069 nan 8.210 nan 0.000 0.577 114 P HA 0.122 nan 4.420 nan 0.000 0.271 114 P C -1.505 175.697 177.300 -0.164 0.000 1.216 114 P CA -0.002 63.023 63.100 -0.126 0.000 0.771 114 P CB 0.335 31.993 31.700 -0.070 0.000 0.864 115 K N 2.280 122.546 120.400 -0.222 0.000 2.602 115 K HA 0.217 4.538 4.320 0.001 0.000 0.201 115 K C -0.706 175.888 176.600 -0.009 0.000 1.070 115 K CA -0.444 55.721 56.287 -0.203 0.000 1.026 115 K CB 0.412 32.616 32.500 -0.493 0.000 1.534 115 K HN 0.382 nan 8.250 nan 0.000 0.560 116 D N 1.059 121.454 120.400 -0.009 0.000 2.425 116 D HA -0.011 4.629 4.640 0.001 0.000 0.247 116 D C 0.924 177.202 176.300 -0.037 0.000 1.147 116 D CA 0.239 54.243 54.000 0.007 0.000 0.879 116 D CB 1.370 42.155 40.800 -0.025 0.000 1.179 116 D HN 0.555 nan 8.370 nan 0.000 0.456 117 G N 1.536 110.287 108.800 -0.082 0.000 3.455 117 G HA2 0.246 4.206 3.960 0.001 0.000 0.250 117 G HA3 0.246 4.206 3.960 0.001 0.000 0.250 117 G C 0.513 175.304 174.900 -0.181 0.000 1.071 117 G CA -0.133 44.747 45.100 -0.368 0.000 1.812 117 G HN 0.521 nan 8.290 nan 0.000 0.643 118 T N -3.562 110.918 114.554 -0.123 0.000 2.696 118 T HA 0.606 4.956 4.350 0.001 0.000 0.291 118 T C -1.165 173.439 174.700 -0.160 0.000 1.095 118 T CA -0.731 61.301 62.100 -0.114 0.000 1.026 118 T CB 2.352 71.165 68.868 -0.092 0.000 1.390 118 T HN 0.096 nan 8.240 nan 0.000 0.513 119 V N 1.857 121.628 119.914 -0.239 0.000 2.357 119 V HA 0.660 4.781 4.120 0.001 0.000 0.281 119 V C 1.293 177.253 176.094 -0.223 0.000 1.015 119 V CA 0.403 62.498 62.300 -0.341 0.000 0.827 119 V CB -0.054 31.345 31.823 -0.708 0.000 1.018 119 V HN 1.623 nan 8.190 nan 0.000 0.432 120 G N 4.998 113.712 108.800 -0.143 0.000 2.591 120 G HA2 -0.211 3.749 3.960 0.001 0.000 0.298 120 G HA3 -0.211 3.749 3.960 0.001 0.000 0.298 120 G C 0.942 175.801 174.900 -0.068 0.000 1.195 120 G CA 0.409 45.461 45.100 -0.079 0.000 0.989 120 G HN 1.429 nan 8.290 nan 0.000 0.551 121 G N -0.183 108.591 108.800 -0.043 0.000 3.189 121 G HA2 0.409 4.370 3.960 0.001 0.000 0.225 121 G HA3 0.409 4.370 3.960 0.001 0.000 0.225 121 G C 0.683 175.564 174.900 -0.031 0.000 1.159 121 G CA 1.231 46.312 45.100 -0.031 0.000 0.763 121 G HN 0.719 nan 8.290 nan 0.000 0.549 122 Q N 1.711 121.477 119.800 -0.057 0.000 2.389 122 Q HA 0.242 4.582 4.340 0.001 0.000 0.244 122 Q C -0.470 175.485 176.000 -0.074 0.000 1.056 122 Q CA -0.621 55.155 55.803 -0.045 0.000 0.908 122 Q CB 0.310 29.027 28.738 -0.035 0.000 1.273 122 Q HN 0.172 nan 8.270 nan 0.000 0.471 123 D N 2.934 123.317 120.400 -0.029 0.000 2.478 123 D HA 0.030 4.671 4.640 0.001 0.000 0.234 123 D C -0.468 175.819 176.300 -0.023 0.000 1.154 123 D CA 0.430 54.414 54.000 -0.027 0.000 0.874 123 D CB 0.537 41.335 40.800 -0.004 0.000 1.198 123 D HN 0.504 nan 8.370 nan 0.000 0.455 124 I N 2.394 122.944 120.570 -0.033 0.000 2.466 124 I HA 0.133 4.304 4.170 0.001 0.000 0.289 124 I C 1.015 177.114 176.117 -0.031 0.000 1.026 124 I CA -0.328 60.961 61.300 -0.019 0.000 1.078 124 I CB 1.608 39.608 38.000 -0.001 0.000 1.249 124 I HN 0.577 nan 8.210 nan 0.000 0.429 125 T N 0.283 114.827 114.554 -0.017 0.000 3.004 125 T HA 0.279 4.630 4.350 0.001 0.000 0.266 125 T C 0.384 175.073 174.700 -0.019 0.000 0.986 125 T CA 0.146 62.241 62.100 -0.008 0.000 0.902 125 T CB 0.270 69.143 68.868 0.008 0.000 1.118 125 T HN 0.673 nan 8.240 nan 0.000 0.522 126 S N -0.173 115.501 115.700 -0.044 0.000 2.656 126 S HA 0.792 5.262 4.470 0.001 0.000 0.265 126 S C -1.505 173.035 174.600 -0.100 0.000 1.132 126 S CA -0.607 57.559 58.200 -0.057 0.000 0.819 126 S CB 1.052 64.233 63.200 -0.031 0.000 1.119 126 S HN 1.005 nan 8.310 nan 0.000 0.476 127 A N 0.036 122.794 122.820 -0.104 0.000 2.423 127 A HA 1.074 5.394 4.320 0.001 0.000 0.304 127 A C -0.192 177.344 177.584 -0.079 0.000 1.104 127 A CA -0.507 51.450 52.037 -0.133 0.000 0.757 127 A CB 1.193 20.085 19.000 -0.179 0.000 1.313 127 A HN 2.311 nan 8.150 nan 0.000 0.423 128 A N 0.447 123.226 122.820 -0.067 0.000 2.581 128 A HA 0.692 5.013 4.320 0.001 0.000 0.290 128 A C -0.972 176.593 177.584 -0.031 0.000 1.119 128 A CA -0.505 51.507 52.037 -0.041 0.000 0.670 128 A CB 0.869 19.852 19.000 -0.027 0.000 1.280 128 A HN 1.236 nan 8.150 nan 0.000 0.425 129 N N 0.407 119.095 118.700 -0.021 0.000 2.499 129 N HA 0.568 5.308 4.740 0.001 0.000 0.281 129 N C 0.085 175.592 175.510 -0.006 0.000 1.098 129 N CA 0.439 53.484 53.050 -0.010 0.000 0.979 129 N CB 1.461 39.944 38.487 -0.006 0.000 1.121 129 N HN 1.044 nan 8.380 nan 0.000 0.466 130 A N 2.247 125.069 122.820 0.002 0.000 2.406 130 A HA 0.484 4.805 4.320 0.001 0.000 0.243 130 A C 0.064 177.649 177.584 0.001 0.000 1.082 130 A CA 0.137 52.172 52.037 -0.003 0.000 0.786 130 A CB -0.220 18.783 19.000 0.006 0.000 1.029 130 A HN 0.834 nan 8.150 nan 0.000 0.495 131 T N -1.585 112.965 114.554 -0.007 0.000 2.909 131 T HA 0.526 4.876 4.350 0.001 0.000 0.299 131 T C -0.511 174.185 174.700 -0.005 0.000 1.073 131 T CA -0.766 61.333 62.100 -0.003 0.000 0.999 131 T CB 0.864 69.728 68.868 -0.007 0.000 1.098 131 T HN 0.644 nan 8.240 nan 0.000 0.477 132 V N 2.404 122.318 119.914 0.001 0.000 2.599 132 V HA 0.423 4.544 4.120 0.001 0.000 0.300 132 V C 1.771 177.859 176.094 -0.009 0.000 1.034 132 V CA 1.614 63.914 62.300 -0.001 0.000 1.115 132 V CB -0.005 31.822 31.823 0.005 0.000 0.934 132 V HN 1.571 nan 8.190 nan 0.000 0.485 133 G N 3.976 112.766 108.800 -0.015 0.000 2.195 133 G HA2 -0.276 3.685 3.960 0.001 0.000 0.246 133 G HA3 -0.276 3.685 3.960 0.001 0.000 0.246 133 G C 0.285 175.168 174.900 -0.028 0.000 0.984 133 G CA 0.217 45.305 45.100 -0.020 0.000 0.633 133 G HN 0.675 nan 8.290 nan 0.000 0.525 134 M N 1.712 121.293 119.600 -0.033 0.000 2.248 134 M HA 0.524 5.004 4.480 0.001 0.000 0.345 134 M C 0.759 177.022 176.300 -0.061 0.000 1.243 134 M CA 0.539 55.813 55.300 -0.043 0.000 1.090 134 M CB 0.585 33.158 32.600 -0.044 0.000 1.683 134 M HN 0.737 nan 8.290 nan 0.000 0.450 135 A N 6.016 128.797 122.820 -0.066 0.000 2.269 135 A HA 0.576 4.896 4.320 0.001 0.000 0.302 135 A C -0.572 176.939 177.584 -0.123 0.000 1.266 135 A CA -0.647 51.339 52.037 -0.084 0.000 0.894 135 A CB -0.024 18.933 19.000 -0.071 0.000 1.147 135 A HN 0.831 nan 8.150 nan 0.000 0.537 136 V N 0.377 120.196 119.914 -0.158 0.000 3.046 136 V HA 0.943 5.064 4.120 0.001 0.000 0.316 136 V C -0.208 175.714 176.094 -0.287 0.000 1.104 136 V CA -0.574 61.586 62.300 -0.234 0.000 1.006 136 V CB 1.758 33.426 31.823 -0.259 0.000 1.058 136 V HN 0.694 nan 8.190 nan 0.000 0.440 137 T N 2.445 116.727 114.554 -0.452 0.000 2.886 137 T HA 0.638 4.989 4.350 0.001 0.000 0.292 137 T C -0.634 173.851 174.700 -0.358 0.000 1.012 137 T CA -0.526 61.278 62.100 -0.492 0.000 0.982 137 T CB 1.737 70.054 68.868 -0.918 0.000 1.018 137 T HN 0.999 nan 8.240 nan 0.000 0.451 138 R N 1.770 122.238 120.500 -0.053 0.000 2.711 138 R HA 0.718 5.059 4.340 0.001 0.000 0.284 138 R C -0.989 175.443 176.300 0.221 0.000 0.968 138 R CA -0.917 55.276 56.100 0.156 0.000 0.924 138 R CB 1.516 31.962 30.300 0.245 0.000 1.162 138 R HN 0.627 nan 8.270 nan 0.000 0.465 139 R N 2.058 122.691 120.500 0.221 0.000 2.574 139 R HA 0.511 4.852 4.340 0.001 0.000 0.288 139 R C -1.422 174.917 176.300 0.064 0.000 1.004 139 R CA -0.544 55.642 56.100 0.144 0.000 0.895 139 R CB 2.104 32.475 30.300 0.119 0.000 1.191 139 R HN 0.834 nan 8.270 nan 0.000 0.444 140 G N -0.070 108.759 108.800 0.048 0.000 2.680 140 G HA2 0.238 4.198 3.960 0.001 0.000 0.290 140 G HA3 0.238 4.198 3.960 0.001 0.000 0.290 140 G C 0.281 175.174 174.900 -0.013 0.000 1.355 140 G CA -0.353 44.748 45.100 0.002 0.000 0.903 140 G HN 0.587 nan 8.290 nan 0.000 0.474 141 S N -1.238 114.437 115.700 -0.041 0.000 2.496 141 S HA -0.005 4.465 4.470 0.001 0.000 0.224 141 S C 1.663 176.251 174.600 -0.020 0.000 0.996 141 S CA 1.741 59.915 58.200 -0.043 0.000 0.927 141 S CB 0.008 63.155 63.200 -0.088 0.000 0.774 141 S HN 0.422 nan 8.310 nan 0.000 0.524 142 T N 2.221 116.764 114.554 -0.018 0.000 2.904 142 T HA 0.131 4.482 4.350 0.001 0.000 0.243 142 T C 1.223 175.926 174.700 0.005 0.000 1.024 142 T CA 1.214 63.309 62.100 -0.008 0.000 1.158 142 T CB -0.453 68.404 68.868 -0.019 0.000 0.867 142 T HN 0.759 nan 8.240 nan 0.000 0.429 157 T N 1.523 116.194 114.554 0.194 0.000 2.799 157 T HA 0.682 5.032 4.350 0.001 0.000 0.286 157 T C -0.817 173.970 174.700 0.145 0.000 0.973 157 T CA -0.001 62.205 62.100 0.177 0.000 1.035 157 T CB 0.555 69.477 68.868 0.090 0.000 0.932 157 T HN 0.438 nan 8.240 nan 0.000 0.469 158 H N 0.752 119.837 119.070 0.024 0.000 2.894 158 H HA 0.476 5.033 4.556 0.001 0.000 0.367 158 H C -0.638 174.672 175.328 -0.030 0.000 1.144 158 H CA -0.762 55.289 56.048 0.004 0.000 1.180 158 H CB 2.253 32.028 29.762 0.021 0.000 1.758 158 H HN 0.520 nan 8.280 nan 0.000 0.541 159 S N 0.291 116.007 115.700 0.027 0.000 2.689 159 S HA 0.848 5.319 4.470 0.001 0.000 0.306 159 S C 0.330 174.917 174.600 -0.023 0.000 1.104 159 S CA -0.222 57.952 58.200 -0.043 0.000 0.973 159 S CB 2.387 65.534 63.200 -0.089 0.000 1.121 159 S HN 0.919 nan 8.310 nan 0.000 0.523 160 G N 0.181 108.945 108.800 -0.060 0.000 2.393 160 G HA2 0.528 4.489 3.960 0.001 0.000 0.264 160 G HA3 0.528 4.489 3.960 0.001 0.000 0.264 160 G C -1.633 173.224 174.900 -0.071 0.000 1.221 160 G CA -0.466 44.606 45.100 -0.046 0.000 0.912 160 G HN 0.713 nan 8.290 nan 0.000 0.483 161 S N -1.569 114.094 115.700 -0.061 0.000 2.588 161 S HA 0.637 5.108 4.470 0.001 0.000 0.275 161 S C -0.554 174.008 174.600 -0.063 0.000 1.130 161 S CA -0.480 57.681 58.200 -0.066 0.000 0.855 161 S CB 1.953 65.126 63.200 -0.046 0.000 1.116 161 S HN 0.849 nan 8.310 nan 0.000 0.472 162 V N 2.790 122.666 119.914 -0.063 0.000 2.508 162 V HA 0.216 4.337 4.120 0.001 0.000 0.281 162 V C 1.482 177.562 176.094 -0.023 0.000 1.041 162 V CA 0.526 62.799 62.300 -0.044 0.000 1.016 162 V CB 0.659 32.460 31.823 -0.037 0.000 0.984 162 V HN 1.168 nan 8.190 nan 0.000 0.478 163 T N 1.021 115.565 114.554 -0.016 0.000 3.023 163 T HA 0.643 4.993 4.350 0.001 0.000 0.253 163 T C 0.285 174.992 174.700 0.012 0.000 1.038 163 T CA 0.447 62.542 62.100 -0.008 0.000 0.962 163 T CB 0.488 69.344 68.868 -0.020 0.000 1.018 163 T HN 1.149 nan 8.240 nan 0.000 0.521 164 A N 0.380 123.218 122.820 0.029 0.000 2.583 164 A HA 0.671 4.991 4.320 0.001 0.000 0.292 164 A C -1.860 175.773 177.584 0.082 0.000 1.045 164 A CA -0.979 51.091 52.037 0.055 0.000 0.672 164 A CB 0.586 19.629 19.000 0.071 0.000 1.283 164 A HN 0.301 nan 8.150 nan 0.000 0.419 165 L N 0.858 122.131 121.223 0.082 0.000 2.279 165 L HA 0.586 4.926 4.340 0.001 0.000 0.262 165 L C 1.124 178.055 176.870 0.102 0.000 1.019 165 L CA -0.840 54.056 54.840 0.093 0.000 0.823 165 L CB 1.569 43.668 42.059 0.066 0.000 1.358 165 L HN 1.037 nan 8.230 nan 0.000 0.432 166 N N 0.661 119.426 118.700 0.108 0.000 2.727 166 N HA -0.188 4.553 4.740 0.001 0.000 0.249 166 N C -0.350 175.224 175.510 0.107 0.000 1.048 166 N CA 0.276 53.388 53.050 0.103 0.000 0.714 166 N CB -0.045 38.489 38.487 0.078 0.000 0.959 166 N HN 0.733 nan 8.380 nan 0.000 0.544 167 A N 0.206 123.103 122.820 0.127 0.000 2.322 167 A HA 0.490 4.811 4.320 0.001 0.000 0.269 167 A C 0.345 177.923 177.584 -0.010 0.000 1.094 167 A CA 0.235 52.333 52.037 0.100 0.000 0.807 167 A CB 0.838 19.977 19.000 0.231 0.000 1.047 167 A HN 0.288 nan 8.150 nan 0.000 0.487 168 T N 1.719 116.220 114.554 -0.089 0.000 2.758 168 T HA 0.505 4.856 4.350 0.001 0.000 0.285 168 T C -0.549 173.890 174.700 -0.435 0.000 0.981 168 T CA -0.206 61.756 62.100 -0.231 0.000 0.965 168 T CB 0.728 69.529 68.868 -0.111 0.000 0.927 168 T HN 0.460 nan 8.240 nan 0.000 0.448 169 V N 4.330 123.860 119.914 -0.641 0.000 2.409 169 V HA 0.469 4.590 4.120 0.001 0.000 0.291 169 V C 0.044 175.646 176.094 -0.819 0.000 1.020 169 V CA -1.130 60.646 62.300 -0.874 0.000 0.848 169 V CB 1.406 32.478 31.823 -1.252 0.000 0.990 169 V HN 0.731 nan 8.190 nan 0.000 0.430 170 N N 3.199 121.535 118.700 -0.607 0.000 2.485 170 N HA 0.291 5.032 4.740 0.001 0.000 0.243 170 N C -0.142 175.172 175.510 -0.327 0.000 0.987 170 N CA -0.420 52.378 53.050 -0.419 0.000 0.940 170 N CB 0.705 39.042 38.487 -0.249 0.000 1.122 170 N HN 0.551 nan 8.380 nan 0.000 0.509 171 Y N 2.247 122.470 120.300 -0.129 0.000 2.490 171 Y HA 0.304 4.855 4.550 0.002 0.000 0.281 171 Y C 1.680 177.549 175.900 -0.053 0.000 1.174 171 Y CA 0.408 58.464 58.100 -0.074 0.000 1.295 171 Y CB -0.362 38.084 38.460 -0.023 0.000 1.062 171 Y HN 0.693 nan 8.280 nan 0.000 0.522 172 G N -0.809 108.021 108.800 0.050 0.000 2.746 172 G HA2 0.169 4.129 3.960 0.001 0.000 0.685 172 G HA3 0.169 4.129 3.960 0.001 0.000 0.685 172 G C 0.574 175.487 174.900 0.022 0.000 1.350 172 G CA -0.377 44.737 45.100 0.023 0.000 0.837 172 G HN 0.971 nan 8.290 nan 0.000 0.564 173 G N -0.946 107.858 108.800 0.007 0.000 2.321 173 G HA2 0.345 4.306 3.960 0.001 0.000 0.287 173 G HA3 0.345 4.306 3.960 0.001 0.000 0.287 173 G C 2.109 177.004 174.900 -0.009 0.000 1.018 173 G CA 1.158 46.260 45.100 0.004 0.000 0.855 173 G HN 3.140 nan 8.290 nan 0.000 0.507 174 G N -1.248 107.538 108.800 -0.024 0.000 2.179 174 G HA2 -0.255 3.706 3.960 0.001 0.000 0.260 174 G HA3 -0.255 3.706 3.960 0.001 0.000 0.260 174 G C 0.087 174.938 174.900 -0.082 0.000 0.977 174 G CA 0.505 45.579 45.100 -0.042 0.000 0.641 174 G HN 0.810 nan 8.290 nan 0.000 0.533 175 D N 1.194 121.551 120.400 -0.072 0.000 2.517 175 D HA 0.425 5.066 4.640 0.001 0.000 0.220 175 D C 0.316 176.531 176.300 -0.142 0.000 1.158 175 D CA 0.206 54.127 54.000 -0.131 0.000 0.992 175 D CB 1.137 41.946 40.800 0.016 0.000 1.058 175 D HN 0.200 nan 8.370 nan 0.000 0.516 176 V N 1.783 121.550 119.914 -0.244 0.000 2.459 176 V HA 0.412 4.533 4.120 0.001 0.000 0.295 176 V C 0.486 176.273 176.094 -0.512 0.000 1.029 176 V CA -0.962 61.097 62.300 -0.402 0.000 0.874 176 V CB 1.937 33.503 31.823 -0.427 0.000 0.985 176 V HN 0.244 nan 8.190 nan 0.000 0.438 177 V N 2.307 121.873 119.914 -0.579 0.000 2.715 177 V HA 0.766 4.887 4.120 0.001 0.000 0.310 177 V C -1.289 174.451 176.094 -0.590 0.000 1.054 177 V CA -0.684 61.384 62.300 -0.386 0.000 0.928 177 V CB 1.600 33.400 31.823 -0.038 0.000 1.007 177 V HN 0.673 nan 8.190 nan 0.000 0.437 178 Y N 1.190 121.472 120.300 -0.030 0.000 2.630 178 Y HA 0.773 5.324 4.550 0.001 0.000 0.337 178 Y C 1.245 177.161 175.900 0.027 0.000 1.051 178 Y CA -0.082 58.005 58.100 -0.022 0.000 1.121 178 Y CB 2.014 40.463 38.460 -0.019 0.000 1.299 178 Y HN 1.167 nan 8.280 nan 0.000 0.498 179 G N 1.180 110.102 108.800 0.204 0.000 2.225 179 G HA2 -0.235 3.725 3.960 0.001 0.000 0.267 179 G HA3 -0.235 3.725 3.960 0.001 0.000 0.267 179 G C -0.289 174.704 174.900 0.154 0.000 1.024 179 G CA -0.232 44.961 45.100 0.155 0.000 0.784 179 G HN 0.249 nan 8.290 nan 0.000 0.507 180 M N -0.207 119.482 119.600 0.149 0.000 2.250 180 M HA 0.439 4.920 4.480 0.001 0.000 0.344 180 M C 1.037 177.496 176.300 0.265 0.000 1.150 180 M CA -0.873 54.553 55.300 0.211 0.000 1.147 180 M CB 0.785 33.492 32.600 0.179 0.000 1.498 180 M HN 0.102 nan 8.290 nan 0.000 0.461 181 I N 2.408 123.162 120.570 0.306 0.000 2.352 181 I HA 0.236 4.406 4.170 0.001 0.000 0.290 181 I C 0.710 177.023 176.117 0.327 0.000 1.036 181 I CA -0.223 61.239 61.300 0.270 0.000 1.336 181 I CB 0.401 38.543 38.000 0.235 0.000 1.407 181 I HN 0.549 nan 8.210 nan 0.000 0.497 182 R N 5.171 125.794 120.500 0.204 0.000 2.404 182 R HA 0.575 4.916 4.340 0.001 0.000 0.291 182 R C -0.336 175.946 176.300 -0.030 0.000 1.025 182 R CA -0.171 55.928 56.100 -0.002 0.000 0.991 182 R CB 1.322 31.630 30.300 0.014 0.000 1.053 182 R HN 0.830 nan 8.270 nan 0.000 0.479 183 T N 0.251 114.746 114.554 -0.098 0.000 2.787 183 T HA 0.395 4.745 4.350 0.001 0.000 0.297 183 T C -0.906 173.755 174.700 -0.065 0.000 1.221 183 T CA -1.079 60.999 62.100 -0.037 0.000 1.006 183 T CB 1.397 70.282 68.868 0.028 0.000 1.328 183 T HN 0.712 nan 8.240 nan 0.000 0.509 191 c N 2.002 120.623 118.600 0.035 0.000 2.411 191 c HA 0.802 5.373 4.570 0.001 0.000 0.358 191 c C -2.370 171.686 174.090 -0.057 0.000 1.349 191 c CA -1.998 54.313 56.329 -0.029 0.000 2.326 191 c CB 0.477 42.941 42.510 -0.076 0.000 2.166 191 c HN 0.681 nan 8.230 nan 0.000 0.609 192 P HA 0.365 nan 4.420 nan 0.000 0.270 192 P C 0.867 178.154 177.300 -0.020 0.000 1.242 192 P CA 2.180 65.266 63.100 -0.023 0.000 0.768 192 P CB 0.278 31.967 31.700 -0.018 0.000 0.820 193 G N 3.493 112.281 108.800 -0.020 0.000 2.284 193 G HA2 -0.184 3.777 3.960 0.001 0.000 0.201 193 G HA3 -0.184 3.777 3.960 0.001 0.000 0.201 193 G C 0.844 175.718 174.900 -0.044 0.000 0.998 193 G CA -0.216 44.864 45.100 -0.033 0.000 0.651 193 G HN 0.417 nan 8.290 nan 0.000 0.489 194 D N 1.152 121.531 120.400 -0.035 0.000 2.323 194 D HA 0.189 4.830 4.640 0.001 0.000 0.209 194 D C 1.438 177.717 176.300 -0.036 0.000 0.973 194 D CA 0.749 54.728 54.000 -0.034 0.000 0.874 194 D CB 0.039 40.821 40.800 -0.030 0.000 0.930 194 D HN 0.322 nan 8.370 nan 0.000 0.521 195 S N -0.524 115.162 115.700 -0.024 0.000 2.642 195 S HA 0.214 4.685 4.470 0.001 0.000 0.308 195 S C 1.533 176.086 174.600 -0.079 0.000 1.255 195 S CA 0.978 59.170 58.200 -0.013 0.000 1.057 195 S CB 0.521 63.773 63.200 0.088 0.000 0.785 195 S HN 0.499 nan 8.310 nan 0.000 0.500 196 G N 2.554 111.307 108.800 -0.079 0.000 2.179 196 G HA2 -0.207 3.754 3.960 0.001 0.000 0.260 196 G HA3 -0.207 3.754 3.960 0.001 0.000 0.260 196 G C 0.419 175.288 174.900 -0.051 0.000 0.977 196 G CA 0.051 45.105 45.100 -0.076 0.000 0.641 196 G HN 1.143 nan 8.290 nan 0.000 0.533 197 G N 0.630 109.408 108.800 -0.037 0.000 2.569 197 G HA2 0.590 4.550 3.960 0.001 0.000 0.249 197 G HA3 0.590 4.550 3.960 0.001 0.000 0.249 197 G C -1.706 173.185 174.900 -0.015 0.000 1.216 197 G CA -0.318 44.746 45.100 -0.061 0.000 0.845 197 G HN 0.303 nan 8.290 nan 0.000 0.568 198 P HA 0.245 nan 4.420 nan 0.000 0.274 198 P C -0.839 176.561 177.300 0.167 0.000 1.231 198 P CA -0.489 62.450 63.100 -0.267 0.000 0.790 198 P CB 1.585 32.707 31.700 -0.964 0.000 0.951 199 L N 4.398 125.801 121.223 0.300 0.000 2.343 199 L HA 0.485 4.826 4.340 0.001 0.000 0.278 199 L C -0.959 176.106 176.870 0.324 0.000 0.996 199 L CA -0.734 54.185 54.840 0.131 0.000 0.831 199 L CB 0.561 42.402 42.059 -0.363 0.000 1.232 199 L HN 0.332 nan 8.230 nan 0.000 0.413 200 Y N 1.748 122.075 120.300 0.046 0.000 2.693 200 Y HA 0.850 5.401 4.550 0.001 0.000 0.331 200 Y C -0.576 175.326 175.900 0.002 0.000 1.092 200 Y CA -1.941 56.209 58.100 0.082 0.000 1.131 200 Y CB 1.544 40.094 38.460 0.151 0.000 1.318 200 Y HN 0.416 nan 8.280 nan 0.000 0.510 201 S N 1.199 116.936 115.700 0.063 0.000 2.496 201 S HA 0.604 5.074 4.470 0.001 0.000 0.221 201 S C -0.261 174.365 174.600 0.044 0.000 1.260 201 S CA 0.162 58.331 58.200 -0.050 0.000 1.181 201 S CB -0.642 62.532 63.200 -0.044 0.000 1.136 201 S HN 2.000 nan 8.310 nan 0.000 0.467 208 R N 1.441 121.996 120.500 0.092 0.000 2.393 208 R HA 0.824 5.165 4.340 0.001 0.000 0.310 208 R C -0.116 176.228 176.300 0.074 0.000 0.968 208 R CA -0.538 55.588 56.100 0.043 0.000 0.867 208 R CB 1.674 31.987 30.300 0.022 0.000 1.124 208 R HN 0.362 nan 8.270 nan 0.000 0.450 209 A N 3.860 126.639 122.820 -0.069 0.000 2.366 209 A HA 0.283 4.603 4.320 0.001 0.000 0.272 209 A C 0.741 178.269 177.584 -0.094 0.000 1.135 209 A CA -0.371 51.545 52.037 -0.202 0.000 0.804 209 A CB 0.250 18.671 19.000 -0.964 0.000 1.064 209 A HN 0.697 nan 8.150 nan 0.000 0.499 210 I N 1.214 121.832 120.570 0.081 0.000 3.673 210 I HA 0.263 4.434 4.170 0.001 0.000 0.281 210 I C 1.205 177.383 176.117 0.101 0.000 1.182 210 I CA 1.318 62.649 61.300 0.051 0.000 1.391 210 I CB -0.696 37.317 38.000 0.021 0.000 1.383 210 I HN 0.712 nan 8.210 nan 0.000 0.456 211 G N 1.077 110.018 108.800 0.234 0.000 2.663 211 G HA2 0.684 4.645 3.960 0.001 0.000 0.299 211 G HA3 0.684 4.645 3.960 0.001 0.000 0.299 211 G C -1.844 173.346 174.900 0.483 0.000 1.372 211 G CA -0.429 44.861 45.100 0.316 0.000 0.781 211 G HN -0.043 nan 8.290 nan 0.000 0.491 212 L N 0.575 122.083 121.223 0.475 0.000 2.385 212 L HA 0.443 4.784 4.340 0.001 0.000 0.273 212 L C 0.096 177.173 176.870 0.345 0.000 0.990 212 L CA -0.825 54.247 54.840 0.388 0.000 0.821 212 L CB 2.455 44.684 42.059 0.284 0.000 1.279 212 L HN 0.475 nan 8.230 nan 0.000 0.412 213 T N 0.468 115.147 114.554 0.208 0.000 2.829 213 T HA 0.024 4.375 4.350 0.001 0.000 0.293 213 T C 0.813 175.461 174.700 -0.088 0.000 0.970 213 T CA 0.219 62.214 62.100 -0.175 0.000 1.168 213 T CB 1.264 70.067 68.868 -0.109 0.000 0.911 213 T HN 0.774 nan 8.240 nan 0.000 0.535 214 S N 2.405 118.033 115.700 -0.119 0.000 2.655 214 S HA 0.593 5.064 4.470 0.001 0.000 0.231 214 S C 0.858 175.503 174.600 0.075 0.000 1.044 214 S CA 0.616 58.887 58.200 0.118 0.000 0.910 214 S CB 0.128 63.475 63.200 0.244 0.000 0.833 214 S HN 1.040 nan 8.310 nan 0.000 0.581 215 G N -1.515 107.344 108.800 0.098 0.000 2.430 215 G HA2 0.551 4.511 3.960 0.001 0.000 0.300 215 G HA3 0.551 4.511 3.960 0.001 0.000 0.300 215 G C -0.280 174.786 174.900 0.276 0.000 1.330 215 G CA 0.013 45.187 45.100 0.124 0.000 0.813 215 G HN 1.254 nan 8.290 nan 0.000 0.487 216 G N -1.308 107.662 108.800 0.284 0.000 2.452 216 G HA2 0.745 4.705 3.960 0.001 0.000 0.224 216 G HA3 0.745 4.705 3.960 0.001 0.000 0.224 216 G C -0.455 174.554 174.900 0.181 0.000 1.208 216 G CA 1.155 46.443 45.100 0.314 0.000 0.946 216 G HN 2.166 nan 8.290 nan 0.000 0.481 217 S N -1.533 114.233 115.700 0.110 0.000 2.685 217 S HA 0.947 5.417 4.470 0.001 0.000 0.282 217 S C 0.623 175.239 174.600 0.028 0.000 1.159 217 S CA 0.494 58.735 58.200 0.069 0.000 0.833 217 S CB 1.379 64.628 63.200 0.081 0.000 1.151 217 S HN 2.874 nan 8.310 nan 0.000 0.485 218 G N 1.180 109.992 108.800 0.020 0.000 2.598 218 G HA2 0.059 4.019 3.960 0.001 0.000 0.244 218 G HA3 0.059 4.019 3.960 0.001 0.000 0.244 218 G C -0.630 174.267 174.900 -0.004 0.000 1.302 218 G CA 0.384 45.488 45.100 0.007 0.000 0.903 218 G HN 2.082 nan 8.290 nan 0.000 0.575 219 N N -3.788 114.905 118.700 -0.011 0.000 3.106 219 N HA 0.480 5.220 4.740 0.001 0.000 0.253 219 N C 0.565 176.055 175.510 -0.032 0.000 1.506 219 N CA 0.075 53.109 53.050 -0.026 0.000 0.876 219 N CB 0.661 39.137 38.487 -0.018 0.000 1.452 219 N HN 0.782 nan 8.380 nan 0.000 0.542 220 c N -0.972 117.593 118.600 -0.058 0.000 2.448 220 c HA 0.113 4.684 4.570 0.001 0.000 0.280 220 c C 2.600 176.702 174.090 0.020 0.000 1.398 220 c CA 1.033 57.329 56.329 -0.054 0.000 1.774 220 c CB -1.315 41.094 42.510 -0.169 0.000 1.888 220 c HN 0.797 nan 8.230 nan 0.000 0.519 221 S N 1.523 117.231 115.700 0.013 0.000 2.336 221 S HA -0.097 4.373 4.470 0.001 0.000 0.216 221 S C 1.983 176.596 174.600 0.021 0.000 1.032 221 S CA 1.962 60.176 58.200 0.024 0.000 0.973 221 S CB -0.191 63.020 63.200 0.017 0.000 0.888 221 S HN 0.719 nan 8.310 nan 0.000 0.455 222 S N 0.198 115.906 115.700 0.013 0.000 2.575 222 S HA 0.523 4.994 4.470 0.001 0.000 0.215 222 S C 0.987 175.594 174.600 0.012 0.000 0.966 222 S CA 0.264 58.471 58.200 0.012 0.000 0.911 222 S CB -0.314 62.891 63.200 0.009 0.000 0.780 222 S HN 1.162 nan 8.310 nan 0.000 0.514 223 G N -0.617 108.191 108.800 0.012 0.000 2.730 223 G HA2 0.413 4.373 3.960 0.001 0.000 0.686 223 G HA3 0.413 4.373 3.960 0.001 0.000 0.686 223 G C -0.203 174.698 174.900 0.002 0.000 1.343 223 G CA -0.517 44.590 45.100 0.011 0.000 0.826 223 G HN 1.444 nan 8.290 nan 0.000 0.582 224 G N -1.478 107.320 108.800 -0.003 0.000 2.488 224 G HA2 0.850 4.810 3.960 0.001 0.000 0.301 224 G HA3 0.850 4.810 3.960 0.001 0.000 0.301 224 G C -0.810 174.072 174.900 -0.030 0.000 1.339 224 G CA 0.633 45.726 45.100 -0.012 0.000 0.803 224 G HN 1.436 nan 8.290 nan 0.000 0.482 225 T N 0.872 115.393 114.554 -0.054 0.000 2.823 225 T HA 0.710 5.060 4.350 0.001 0.000 0.279 225 T C -0.525 174.061 174.700 -0.190 0.000 0.998 225 T CA -0.254 61.757 62.100 -0.148 0.000 0.994 225 T CB 1.613 70.359 68.868 -0.204 0.000 0.960 225 T HN 0.553 nan 8.240 nan 0.000 0.448 226 T N 2.956 117.376 114.554 -0.223 0.000 2.861 226 T HA 0.615 4.965 4.350 0.001 0.000 0.287 226 T C -0.926 173.612 174.700 -0.270 0.000 1.003 226 T CA -0.521 61.467 62.100 -0.187 0.000 0.977 226 T CB 0.650 69.482 68.868 -0.060 0.000 0.996 226 T HN 0.346 nan 8.240 nan 0.000 0.448 227 F N 2.120 122.015 119.950 -0.093 0.000 2.450 227 F HA 0.740 5.268 4.527 0.001 0.000 0.332 227 F C -0.385 175.304 175.800 -0.186 0.000 1.093 227 F CA -1.016 57.000 58.000 0.026 0.000 1.003 227 F CB 1.098 40.118 39.000 0.034 0.000 1.151 227 F HN 0.427 nan 8.300 nan 0.000 0.474 228 F N 0.409 120.530 119.950 0.285 0.000 2.563 228 F HA 0.436 4.963 4.527 0.001 0.000 0.316 228 F C -0.294 175.638 175.800 0.221 0.000 1.076 228 F CA -1.179 56.955 58.000 0.224 0.000 0.921 228 F CB 1.815 40.913 39.000 0.164 0.000 1.209 228 F HN 0.274 nan 8.300 nan 0.000 0.462 229 Q N 3.946 123.975 119.800 0.382 0.000 2.279 229 Q HA 0.442 4.783 4.340 0.001 0.000 0.256 229 Q C -2.790 173.372 176.000 0.270 0.000 0.937 229 Q CA -2.024 53.966 55.803 0.312 0.000 0.933 229 Q CB 1.440 30.374 28.738 0.326 0.000 1.189 229 Q HN 0.141 nan 8.270 nan 0.000 0.417 230 P HA -0.091 nan 4.420 nan 0.000 0.264 230 P C -0.022 177.318 177.300 0.066 0.000 1.193 230 P CA 0.090 63.263 63.100 0.121 0.000 0.763 230 P CB 0.996 32.746 31.700 0.084 0.000 0.810 231 V N 3.571 123.510 119.914 0.041 0.000 3.041 231 V HA -0.143 3.978 4.120 0.001 0.000 0.260 231 V C 1.897 177.917 176.094 -0.124 0.000 1.105 231 V CA 2.481 64.764 62.300 -0.028 0.000 1.125 231 V CB -1.180 30.614 31.823 -0.047 0.000 0.730 231 V HN 0.679 nan 8.190 nan 0.000 0.479 232 T N -2.151 112.343 114.554 -0.100 0.000 2.777 232 T HA -0.201 4.149 4.350 0.001 0.000 0.266 232 T C 1.618 176.223 174.700 -0.159 0.000 1.040 232 T CA 1.620 63.651 62.100 -0.115 0.000 1.141 232 T CB -0.442 68.381 68.868 -0.074 0.000 0.868 232 T HN 0.643 nan 8.240 nan 0.000 0.444 233 E N 2.106 122.206 120.200 -0.166 0.000 2.110 233 E HA 0.045 4.396 4.350 0.001 0.000 0.193 233 E C 2.042 178.330 176.600 -0.520 0.000 0.988 233 E CA 0.893 57.154 56.400 -0.232 0.000 0.804 233 E CB -0.303 29.325 29.700 -0.121 0.000 0.745 233 E HN 0.671 nan 8.360 nan 0.000 0.458 234 A N 1.356 123.764 122.820 -0.686 0.000 2.233 234 A HA 0.112 4.433 4.320 0.001 0.000 0.230 234 A C 1.726 178.953 177.584 -0.595 0.000 1.347 234 A CA 0.035 51.425 52.037 -1.078 0.000 1.087 234 A CB -0.828 17.710 19.000 -0.770 0.000 0.871 234 A HN 0.102 nan 8.150 nan 0.000 0.519 235 V N -1.102 118.685 119.914 -0.211 0.000 1.301 235 V HA -0.520 3.601 4.120 0.001 0.000 0.119 235 V C 2.760 178.750 176.094 -0.174 0.000 1.998 235 V CA 2.778 64.984 62.300 -0.156 0.000 2.786 235 V CB -1.874 29.869 31.823 -0.133 0.000 1.228 235 V HN 0.831 nan 8.190 nan 0.000 0.814 236 A N -1.816 120.819 122.820 -0.309 0.000 1.940 236 A HA -0.208 4.112 4.320 0.001 0.000 0.219 236 A C 1.731 179.206 177.584 -0.182 0.000 1.176 236 A CA 2.495 54.347 52.037 -0.309 0.000 0.631 236 A CB -0.508 18.176 19.000 -0.527 0.000 0.814 236 A HN 0.735 nan 8.150 nan 0.000 0.446 237 Y N -0.980 119.256 120.300 -0.106 0.000 2.457 237 Y HA 0.374 4.925 4.550 0.002 0.000 0.263 237 Y C 1.837 177.649 175.900 -0.147 0.000 1.164 237 Y CA -0.543 57.474 58.100 -0.138 0.000 1.274 237 Y CB -0.714 37.621 38.460 -0.208 0.000 1.097 237 Y HN 0.421 nan 8.280 nan 0.000 0.523 238 G N 0.934 109.742 108.800 0.014 0.000 2.225 238 G HA2 -0.236 3.724 3.960 0.001 0.000 0.267 238 G HA3 -0.236 3.724 3.960 0.001 0.000 0.267 238 G C 0.157 175.046 174.900 -0.019 0.000 1.024 238 G CA 0.451 45.545 45.100 -0.010 0.000 0.784 238 G HN 0.366 nan 8.290 nan 0.000 0.507 239 V N -2.707 117.197 119.914 -0.018 0.000 3.193 239 V HA 1.008 5.128 4.120 0.001 0.000 0.320 239 V C 0.342 176.443 176.094 0.011 0.000 1.112 239 V CA -0.178 62.117 62.300 -0.007 0.000 1.026 239 V CB 1.901 33.714 31.823 -0.018 0.000 1.128 239 V HN 1.639 nan 8.190 nan 0.000 0.452 240 S N -0.002 115.731 115.700 0.055 0.000 2.550 240 S HA 0.735 5.205 4.470 0.001 0.000 0.270 240 S C -0.527 174.151 174.600 0.131 0.000 1.145 240 S CA -0.206 58.025 58.200 0.052 0.000 0.852 240 S CB 1.256 64.479 63.200 0.038 0.000 1.119 240 S HN 2.156 nan 8.310 nan 0.000 0.465 241 V N 0.668 120.613 119.914 0.052 0.000 3.185 241 V HA 0.820 4.941 4.120 0.001 0.000 0.305 241 V C -0.351 175.833 176.094 0.150 0.000 1.090 241 V CA -0.197 62.122 62.300 0.031 0.000 1.107 241 V CB -0.342 31.402 31.823 -0.131 0.000 1.061 241 V HN 1.411 nan 8.190 nan 0.000 0.480 242 Y N 0.000 120.338 120.300 0.064 0.000 2.660 242 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.140 58.100 0.067 0.000 1.940 242 Y CB 0.000 38.522 38.460 0.103 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758