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 2gyb_1_S DATA FIRST_RESID 1 DATA SEQUENCE PRSLKKGPFI DLHLLKKVEK AVESGDKKPL RTWSRRSTIF PNMIGLTIAV DATA SEQUENCE HNGRQHVPVF VTDEMVGHKL GEFAPTRTYR GHAADKK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.021 0.000 1.155 1 P CA 0.000 63.109 63.100 0.016 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 R N 2.154 122.669 120.500 0.026 0.000 2.862 2 R HA 0.349 4.689 4.340 -0.000 0.000 0.267 2 R C -0.349 175.972 176.300 0.035 0.000 0.995 2 R CA 1.413 57.533 56.100 0.033 0.000 1.140 2 R CB 0.245 30.570 30.300 0.041 0.000 1.031 2 R HN 0.278 nan 8.270 nan 0.000 0.459 3 S N 2.133 117.859 115.700 0.042 0.000 2.584 3 S HA 0.391 4.861 4.470 -0.000 0.000 0.280 3 S C -0.667 173.970 174.600 0.062 0.000 1.162 3 S CA -0.975 57.252 58.200 0.045 0.000 0.951 3 S CB 1.548 64.769 63.200 0.036 0.000 1.108 3 S HN 0.515 nan 8.310 nan 0.000 0.464 4 L N 1.777 123.040 121.223 0.066 0.000 3.406 4 L HA 0.467 4.807 4.340 -0.000 0.000 0.309 4 L C 1.191 178.100 176.870 0.065 0.000 1.159 4 L CA 0.088 54.979 54.840 0.086 0.000 1.122 4 L CB -0.655 41.475 42.059 0.119 0.000 1.633 4 L HN 0.862 nan 8.230 nan 0.000 0.607 5 K N 1.263 121.692 120.400 0.048 0.000 4.308 5 K HA -0.358 3.962 4.320 -0.000 0.000 0.233 5 K C 0.358 176.973 176.600 0.025 0.000 0.710 5 K CA 2.848 59.155 56.287 0.033 0.000 0.749 5 K CB -0.701 31.816 32.500 0.028 0.000 0.766 5 K HN 0.350 nan 8.250 nan 0.000 0.824 6 K N -0.794 119.618 120.400 0.019 0.000 2.734 6 K HA 0.300 4.620 4.320 -0.000 0.000 0.200 6 K C -0.090 176.510 176.600 0.001 0.000 1.120 6 K CA 0.341 56.628 56.287 0.000 0.000 1.067 6 K CB 1.864 34.361 32.500 -0.006 0.000 0.771 6 K HN 0.374 nan 8.250 nan 0.000 0.481 7 G N 3.482 112.298 108.800 0.027 0.000 4.713 7 G HA2 0.221 4.181 3.960 -0.000 0.000 0.318 7 G HA3 0.221 4.181 3.960 -0.000 0.000 0.318 7 G C -2.422 172.529 174.900 0.085 0.000 1.435 7 G CA -0.759 44.365 45.100 0.041 0.000 0.965 7 G HN -0.023 nan 8.290 nan 0.000 0.542 8 P HA 0.260 nan 4.420 nan 0.000 0.271 8 P C -1.214 176.209 177.300 0.205 0.000 1.218 8 P CA -0.452 62.751 63.100 0.171 0.000 0.780 8 P CB 1.613 33.361 31.700 0.080 0.000 0.901 9 F N 3.748 123.793 119.950 0.158 0.000 2.335 9 F HA 0.386 4.913 4.527 -0.000 0.000 0.365 9 F C -0.634 175.269 175.800 0.171 0.000 1.122 9 F CA -0.845 57.234 58.000 0.131 0.000 1.151 9 F CB 0.095 39.158 39.000 0.106 0.000 1.282 9 F HN 0.035 nan 8.300 nan 0.000 0.513 10 I N 5.061 125.496 120.570 -0.225 0.000 2.437 10 I HA 0.183 4.353 4.170 -0.000 0.000 0.279 10 I C -0.676 175.255 176.117 -0.310 0.000 1.028 10 I CA -0.766 60.476 61.300 -0.097 0.000 1.142 10 I CB 0.903 38.930 38.000 0.046 0.000 1.266 10 I HN 0.410 nan 8.210 nan 0.000 0.461 11 D N 5.844 126.084 120.400 -0.266 0.000 2.819 11 D HA -0.052 4.588 4.640 -0.000 0.000 0.236 11 D C 1.527 177.814 176.300 -0.022 0.000 1.181 11 D CA 0.235 54.183 54.000 -0.087 0.000 0.855 11 D CB 0.520 41.520 40.800 0.333 0.000 1.146 11 D HN 0.505 nan 8.370 nan 0.000 0.540 12 L N 2.312 123.511 121.223 -0.039 0.000 2.369 12 L HA -0.260 4.080 4.340 -0.000 0.000 0.220 12 L C 1.978 178.883 176.870 0.057 0.000 1.119 12 L CA 1.612 56.445 54.840 -0.011 0.000 0.780 12 L CB -1.275 40.777 42.059 -0.012 0.000 0.906 12 L HN 0.644 nan 8.230 nan 0.000 0.442 13 H N 1.378 120.443 119.070 -0.010 0.000 2.329 13 H HA 0.060 4.616 4.556 -0.000 0.000 0.306 13 H C 1.852 177.199 175.328 0.031 0.000 1.062 13 H CA 1.359 57.418 56.048 0.019 0.000 1.364 13 H CB -0.817 28.972 29.762 0.045 0.000 1.409 13 H HN 0.470 nan 8.280 nan 0.000 0.519 14 L N -0.321 120.368 121.223 -0.890 0.000 2.622 14 L HA 0.167 4.507 4.340 -0.000 0.000 0.233 14 L C 1.856 178.591 176.870 -0.226 0.000 1.156 14 L CA 0.726 55.240 54.840 -0.543 0.000 0.866 14 L CB -0.789 40.924 42.059 -0.577 0.000 0.980 14 L HN 0.206 nan 8.230 nan 0.000 0.448 15 L N -1.237 119.893 121.223 -0.157 0.000 2.537 15 L HA 0.235 4.575 4.340 -0.000 0.000 0.224 15 L C 2.146 178.982 176.870 -0.057 0.000 1.065 15 L CA 1.068 55.860 54.840 -0.080 0.000 0.860 15 L CB -0.216 41.804 42.059 -0.064 0.000 1.086 15 L HN 0.129 nan 8.230 nan 0.000 0.482 16 K N -0.294 120.077 120.400 -0.048 0.000 2.116 16 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 16 K C 1.947 178.532 176.600 -0.026 0.000 1.052 16 K CA 1.212 57.482 56.287 -0.027 0.000 0.952 16 K CB 0.033 32.528 32.500 -0.008 0.000 0.729 16 K HN 0.179 nan 8.250 nan 0.000 0.446 17 K N 1.246 121.629 120.400 -0.030 0.000 2.076 17 K HA -0.057 4.262 4.320 -0.000 0.000 0.204 17 K C 2.017 178.594 176.600 -0.038 0.000 1.051 17 K CA 0.665 56.936 56.287 -0.026 0.000 0.949 17 K CB -0.015 32.475 32.500 -0.018 0.000 0.726 17 K HN -0.041 nan 8.250 nan 0.000 0.443 18 V N 1.720 121.602 119.914 -0.052 0.000 2.568 18 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 18 V C 1.558 177.626 176.094 -0.044 0.000 1.072 18 V CA 1.904 64.171 62.300 -0.055 0.000 1.084 18 V CB -0.253 31.534 31.823 -0.061 0.000 0.676 18 V HN 0.368 nan 8.190 nan 0.000 0.469 19 E N -0.260 119.918 120.200 -0.037 0.000 2.250 19 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 19 E C 2.148 178.732 176.600 -0.027 0.000 0.986 19 E CA 0.553 56.934 56.400 -0.031 0.000 0.849 19 E CB -0.074 29.607 29.700 -0.030 0.000 0.797 19 E HN 0.644 nan 8.360 nan 0.000 0.482 20 K N 0.923 121.308 120.400 -0.026 0.000 2.148 20 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 20 K C 1.894 178.481 176.600 -0.022 0.000 1.050 20 K CA 1.058 57.333 56.287 -0.020 0.000 0.942 20 K CB 0.010 32.501 32.500 -0.016 0.000 0.724 20 K HN -0.026 nan 8.250 nan 0.000 0.446 21 A N 0.869 123.673 122.820 -0.028 0.000 2.235 21 A HA 0.011 4.331 4.320 -0.000 0.000 0.208 21 A C 1.782 179.348 177.584 -0.030 0.000 1.172 21 A CA 0.503 52.521 52.037 -0.030 0.000 0.786 21 A CB -0.115 18.861 19.000 -0.040 0.000 0.804 21 A HN 0.050 nan 8.150 nan 0.000 0.479 22 V N -0.236 119.661 119.914 -0.028 0.000 3.541 22 V HA -0.106 4.014 4.120 -0.000 0.000 0.267 22 V C 1.874 177.955 176.094 -0.020 0.000 1.213 22 V CA 1.059 63.344 62.300 -0.026 0.000 1.149 22 V CB -0.669 31.138 31.823 -0.026 0.000 0.822 22 V HN 0.616 nan 8.190 nan 0.000 0.462 23 E N 0.973 121.162 120.200 -0.018 0.000 2.114 23 E HA -0.167 4.183 4.350 -0.000 0.000 0.199 23 E C 0.640 177.232 176.600 -0.013 0.000 1.008 23 E CA 1.615 58.007 56.400 -0.015 0.000 0.810 23 E CB -0.041 29.651 29.700 -0.013 0.000 0.739 23 E HN 0.527 nan 8.360 nan 0.000 0.456 24 S N -0.623 115.069 115.700 -0.014 0.000 2.564 24 S HA 0.452 4.922 4.470 -0.000 0.000 0.141 24 S C -0.029 174.563 174.600 -0.014 0.000 1.474 24 S CA -0.142 58.051 58.200 -0.012 0.000 1.236 24 S CB 1.224 64.418 63.200 -0.010 0.000 1.481 24 S HN 0.549 nan 8.310 nan 0.000 0.397 25 G N 2.462 111.252 108.800 -0.016 0.000 2.662 25 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.236 25 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.236 25 G C -1.480 173.404 174.900 -0.028 0.000 1.212 25 G CA -0.110 44.979 45.100 -0.018 0.000 0.968 25 G HN 0.490 nan 8.290 nan 0.000 0.576 26 D N 0.286 120.667 120.400 -0.032 0.000 2.566 26 D HA 0.651 5.291 4.640 -0.000 0.000 0.254 26 D C -0.211 176.064 176.300 -0.042 0.000 1.090 26 D CA -0.454 53.518 54.000 -0.046 0.000 1.034 26 D CB 2.115 42.876 40.800 -0.065 0.000 1.434 26 D HN 0.585 nan 8.370 nan 0.000 0.509 27 K N 0.295 120.664 120.400 -0.052 0.000 2.350 27 K HA 0.364 4.684 4.320 -0.000 0.000 0.241 27 K C -0.229 176.340 176.600 -0.051 0.000 0.994 27 K CA -0.643 55.618 56.287 -0.044 0.000 0.839 27 K CB 2.076 34.551 32.500 -0.041 0.000 1.244 27 K HN 0.141 nan 8.250 nan 0.000 0.443 28 K N 1.758 122.134 120.400 -0.039 0.000 2.274 28 K HA 0.047 4.367 4.320 -0.000 0.000 0.255 28 K C -2.151 174.416 176.600 -0.055 0.000 1.005 28 K CA -0.932 55.332 56.287 -0.038 0.000 0.864 28 K CB -0.158 32.327 32.500 -0.025 0.000 1.013 28 K HN 0.528 nan 8.250 nan 0.000 0.519 29 P HA -0.098 nan 4.420 nan 0.000 0.264 29 P C -0.859 176.390 177.300 -0.086 0.000 1.183 29 P CA 0.162 63.219 63.100 -0.071 0.000 0.763 29 P CB 0.492 32.162 31.700 -0.050 0.000 0.807 30 L N 4.273 125.429 121.223 -0.111 0.000 2.298 30 L HA 0.593 4.932 4.340 -0.000 0.000 0.268 30 L C 0.062 176.808 176.870 -0.206 0.000 1.010 30 L CA -0.951 53.811 54.840 -0.130 0.000 0.812 30 L CB 1.638 43.630 42.059 -0.110 0.000 1.331 30 L HN 0.317 nan 8.230 nan 0.000 0.450 31 R N 0.566 120.894 120.500 -0.287 0.000 2.575 31 R HA 0.567 4.907 4.340 -0.000 0.000 0.293 31 R C -1.296 174.677 176.300 -0.546 0.000 0.983 31 R CA -0.680 55.078 56.100 -0.570 0.000 0.887 31 R CB 1.910 31.647 30.300 -0.938 0.000 1.184 31 R HN 0.680 nan 8.270 nan 0.000 0.445 32 T N 0.433 114.696 114.554 -0.486 0.000 2.907 32 T HA 0.358 4.708 4.350 -0.000 0.000 0.292 32 T C 0.063 174.694 174.700 -0.115 0.000 1.043 32 T CA -0.562 61.455 62.100 -0.139 0.000 1.003 32 T CB 0.939 69.811 68.868 0.007 0.000 1.084 32 T HN 0.615 nan 8.240 nan 0.000 0.483 33 W N 1.567 123.020 121.300 0.255 0.000 2.644 33 W HA 0.207 4.867 4.660 -0.000 0.000 0.279 33 W C 1.370 178.038 176.519 0.248 0.000 1.164 33 W CA -0.270 57.255 57.345 0.301 0.000 1.457 33 W CB -0.324 29.288 29.460 0.254 0.000 1.087 33 W HN 0.541 nan 8.180 nan 0.000 0.573 34 S N 2.272 118.273 115.700 0.502 0.000 2.414 34 S HA 0.095 4.565 4.470 -0.000 0.000 0.290 34 S C 1.172 175.946 174.600 0.290 0.000 1.160 34 S CA -0.389 58.032 58.200 0.370 0.000 1.069 34 S CB 0.254 63.710 63.200 0.428 0.000 1.012 34 S HN 0.296 nan 8.310 nan 0.000 0.510 35 R N 4.335 124.964 120.500 0.215 0.000 2.297 35 R HA 0.212 4.552 4.340 -0.000 0.000 0.197 35 R C 1.421 177.816 176.300 0.158 0.000 0.943 35 R CA -0.195 56.004 56.100 0.164 0.000 1.038 35 R CB -0.066 30.312 30.300 0.130 0.000 0.957 35 R HN 0.365 nan 8.270 nan 0.000 0.484 36 R N 1.754 122.358 120.500 0.173 0.000 2.200 36 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 36 R C 0.947 177.399 176.300 0.253 0.000 1.127 36 R CA 1.154 57.333 56.100 0.132 0.000 0.989 36 R CB -0.634 29.677 30.300 0.019 0.000 0.869 36 R HN 0.449 nan 8.270 nan 0.000 0.459 37 S N 0.351 116.253 115.700 0.337 0.000 2.572 37 S HA 0.088 4.558 4.470 -0.000 0.000 0.267 37 S C 0.195 174.899 174.600 0.173 0.000 1.361 37 S CA -0.270 58.127 58.200 0.327 0.000 1.009 37 S CB 1.012 64.334 63.200 0.203 0.000 0.888 37 S HN 0.081 nan 8.310 nan 0.000 0.553 38 T N 1.635 116.257 114.554 0.113 0.000 2.855 38 T HA 0.479 4.829 4.350 -0.000 0.000 0.281 38 T C 0.226 174.613 174.700 -0.520 0.000 1.007 38 T CA -0.610 61.382 62.100 -0.180 0.000 1.009 38 T CB 0.644 69.372 68.868 -0.233 0.000 0.983 38 T HN 0.577 nan 8.240 nan 0.000 0.455 39 I N 2.972 123.214 120.570 -0.546 0.000 2.588 39 I HA 0.339 4.509 4.170 -0.000 0.000 0.283 39 I C -0.527 175.086 176.117 -0.841 0.000 1.119 39 I CA 0.293 61.301 61.300 -0.485 0.000 1.419 39 I CB 0.258 38.082 38.000 -0.294 0.000 1.394 39 I HN 0.535 nan 8.210 nan 0.000 0.562 40 F N 5.022 124.949 119.950 -0.038 0.000 2.685 40 F HA 0.314 4.841 4.527 -0.000 0.000 0.315 40 F C -1.761 174.011 175.800 -0.046 0.000 1.126 40 F CA -1.449 56.530 58.000 -0.036 0.000 0.950 40 F CB 1.094 40.076 39.000 -0.030 0.000 1.360 40 F HN 0.233 nan 8.300 nan 0.000 0.469 41 P HA -0.282 nan 4.420 nan 0.000 0.216 41 P C 1.273 178.594 177.300 0.036 0.000 1.167 41 P CA 2.451 65.597 63.100 0.078 0.000 0.933 41 P CB -0.136 31.602 31.700 0.063 0.000 0.793 42 N N -0.348 118.374 118.700 0.037 0.000 2.242 42 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 42 N C 1.114 176.611 175.510 -0.022 0.000 1.005 42 N CA 1.775 54.827 53.050 0.003 0.000 0.877 42 N CB -1.185 37.303 38.487 0.002 0.000 0.983 42 N HN 0.304 nan 8.380 nan 0.000 0.439 43 M N -0.025 119.564 119.600 -0.018 0.000 2.530 43 M HA 0.227 4.707 4.480 -0.000 0.000 0.231 43 M C 0.078 176.306 176.300 -0.120 0.000 1.180 43 M CA -0.515 54.741 55.300 -0.074 0.000 0.985 43 M CB 0.146 32.702 32.600 -0.073 0.000 1.623 43 M HN 0.016 nan 8.290 nan 0.000 0.475 44 I N 0.475 120.991 120.570 -0.090 0.000 2.441 44 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 44 I C 1.148 177.169 176.117 -0.160 0.000 1.049 44 I CA 0.883 62.120 61.300 -0.104 0.000 1.381 44 I CB 0.695 38.673 38.000 -0.036 0.000 1.409 44 I HN 0.537 nan 8.210 nan 0.000 0.523 45 G N 5.714 114.348 108.800 -0.276 0.000 2.320 45 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 45 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 45 G C 0.099 174.652 174.900 -0.579 0.000 1.033 45 G CA 0.232 45.112 45.100 -0.366 0.000 0.620 45 G HN 0.594 nan 8.290 nan 0.000 0.517 46 L N 1.294 122.255 121.223 -0.437 0.000 2.466 46 L HA 0.616 4.956 4.340 -0.000 0.000 0.257 46 L C 0.775 177.364 176.870 -0.468 0.000 1.189 46 L CA 0.503 55.127 54.840 -0.361 0.000 0.813 46 L CB 1.112 43.038 42.059 -0.221 0.000 1.118 46 L HN 0.073 nan 8.230 nan 0.000 0.471 47 T N 2.479 116.853 114.554 -0.300 0.000 2.963 47 T HA 0.542 4.892 4.350 -0.000 0.000 0.343 47 T C -0.010 174.602 174.700 -0.148 0.000 1.146 47 T CA -0.239 61.730 62.100 -0.218 0.000 1.016 47 T CB -0.173 68.632 68.868 -0.106 0.000 1.046 47 T HN 0.225 nan 8.240 nan 0.000 0.496 48 I N 2.466 122.946 120.570 -0.150 0.000 2.396 48 I HA 0.540 4.710 4.170 -0.000 0.000 0.292 48 I C 0.607 176.664 176.117 -0.100 0.000 0.999 48 I CA -0.867 60.355 61.300 -0.130 0.000 1.310 48 I CB 1.129 39.051 38.000 -0.129 0.000 1.404 48 I HN 0.515 nan 8.210 nan 0.000 0.496 49 A N 7.000 129.745 122.820 -0.124 0.000 2.253 49 A HA 0.602 4.922 4.320 -0.000 0.000 0.316 49 A C -0.338 177.199 177.584 -0.077 0.000 1.327 49 A CA -0.464 51.519 52.037 -0.091 0.000 0.917 49 A CB 0.456 19.383 19.000 -0.122 0.000 1.162 49 A HN 0.473 nan 8.150 nan 0.000 0.535 50 V N 2.755 122.686 119.914 0.029 0.000 2.686 50 V HA 0.147 4.267 4.120 -0.000 0.000 0.295 50 V C 0.575 176.797 176.094 0.214 0.000 1.057 50 V CA -0.408 61.949 62.300 0.095 0.000 1.012 50 V CB 1.239 33.121 31.823 0.099 0.000 1.006 50 V HN 0.920 nan 8.190 nan 0.000 0.477 51 H N 3.556 122.689 119.070 0.106 0.000 2.705 51 H HA 0.258 4.814 4.556 -0.000 0.000 0.291 51 H C 0.887 176.207 175.328 -0.012 0.000 1.085 51 H CA -0.254 55.782 56.048 -0.020 0.000 1.357 51 H CB 0.433 30.147 29.762 -0.080 0.000 1.419 51 H HN 0.735 nan 8.280 nan 0.000 0.462 52 N N 3.071 121.845 118.700 0.124 0.000 2.521 52 N HA -0.000 4.740 4.740 -0.000 0.000 0.188 52 N C 1.131 176.571 175.510 -0.116 0.000 1.146 52 N CA 0.443 53.499 53.050 0.010 0.000 0.893 52 N CB 0.562 39.072 38.487 0.039 0.000 0.975 52 N HN 0.921 nan 8.380 nan 0.000 0.451 53 G N 0.847 109.413 108.800 -0.390 0.000 2.253 53 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.209 53 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.209 53 G C 1.063 175.875 174.900 -0.147 0.000 0.997 53 G CA -0.192 44.615 45.100 -0.488 0.000 0.640 53 G HN 0.281 nan 8.290 nan 0.000 0.496 54 R N -1.143 119.410 120.500 0.087 0.000 2.302 54 R HA 0.377 4.717 4.340 -0.000 0.000 0.187 54 R C 0.583 176.955 176.300 0.120 0.000 0.904 54 R CA 0.429 56.615 56.100 0.143 0.000 1.105 54 R CB 0.222 30.553 30.300 0.052 0.000 1.239 54 R HN 0.329 nan 8.270 nan 0.000 0.620 55 Q N -0.148 119.679 119.800 0.045 0.000 2.687 55 Q HA 0.332 4.672 4.340 -0.000 0.000 0.305 55 Q C -1.196 174.648 176.000 -0.260 0.000 1.006 55 Q CA -0.622 55.071 55.803 -0.184 0.000 0.763 55 Q CB 1.752 30.448 28.738 -0.070 0.000 1.506 55 Q HN 0.213 nan 8.270 nan 0.000 0.459 56 H N 0.673 119.675 119.070 -0.114 0.000 2.519 56 H HA 0.396 4.952 4.556 -0.000 0.000 0.316 56 H C -0.185 175.107 175.328 -0.061 0.000 1.065 56 H CA -0.337 55.633 56.048 -0.130 0.000 1.264 56 H CB 1.127 30.738 29.762 -0.251 0.000 1.413 56 H HN 0.299 nan 8.280 nan 0.000 0.465 57 V N 2.283 122.250 119.914 0.089 0.000 2.427 57 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 57 V C -2.431 173.692 176.094 0.048 0.000 1.034 57 V CA -2.466 59.871 62.300 0.061 0.000 0.893 57 V CB 1.724 33.585 31.823 0.064 0.000 0.982 57 V HN 0.517 nan 8.190 nan 0.000 0.452 58 P HA 0.195 nan 4.420 nan 0.000 0.270 58 P C -0.564 176.765 177.300 0.049 0.000 1.242 58 P CA 0.114 63.231 63.100 0.028 0.000 0.768 58 P CB 1.282 33.003 31.700 0.034 0.000 0.820 59 V N 6.199 126.127 119.914 0.022 0.000 2.284 59 V HA 0.154 4.274 4.120 -0.000 0.000 0.274 59 V C 0.140 176.234 176.094 -0.001 0.000 1.023 59 V CA -0.734 61.580 62.300 0.023 0.000 0.808 59 V CB 0.334 32.145 31.823 -0.020 0.000 1.035 59 V HN 0.409 nan 8.190 nan 0.000 0.445 60 F N 5.873 125.779 119.950 -0.074 0.000 2.506 60 F HA 0.269 4.795 4.527 -0.000 0.000 0.369 60 F C 0.519 176.241 175.800 -0.129 0.000 1.114 60 F CA 0.120 58.072 58.000 -0.080 0.000 1.121 60 F CB 0.483 39.456 39.000 -0.045 0.000 1.104 60 F HN 0.290 nan 8.300 nan 0.000 0.564 61 V N 5.961 125.731 119.914 -0.240 0.000 2.740 61 V HA 0.156 4.276 4.120 -0.000 0.000 0.303 61 V C 0.477 176.556 176.094 -0.026 0.000 1.054 61 V CA 0.205 62.385 62.300 -0.200 0.000 1.106 61 V CB 0.884 32.554 31.823 -0.255 0.000 0.957 61 V HN 0.840 nan 8.190 nan 0.000 0.486 62 T N 2.679 117.247 114.554 0.022 0.000 2.906 62 T HA 0.250 4.600 4.350 -0.000 0.000 0.295 62 T C 0.882 175.609 174.700 0.046 0.000 1.075 62 T CA -0.228 61.940 62.100 0.112 0.000 1.005 62 T CB 1.626 70.588 68.868 0.155 0.000 1.136 62 T HN 0.857 nan 8.240 nan 0.000 0.498 63 D N 0.904 121.339 120.400 0.060 0.000 2.182 63 D HA -0.219 4.421 4.640 -0.000 0.000 0.201 63 D C 1.290 177.619 176.300 0.049 0.000 0.986 63 D CA 1.231 55.257 54.000 0.043 0.000 0.847 63 D CB 0.070 40.898 40.800 0.046 0.000 0.942 63 D HN 0.776 nan 8.370 nan 0.000 0.467 64 E N -0.222 120.022 120.200 0.073 0.000 2.347 64 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 64 E C 2.090 178.783 176.600 0.155 0.000 1.008 64 E CA 0.194 56.653 56.400 0.099 0.000 0.852 64 E CB -0.021 29.744 29.700 0.108 0.000 0.783 64 E HN 0.303 nan 8.360 nan 0.000 0.505 65 M N 0.300 119.976 119.600 0.127 0.000 2.514 65 M HA 0.049 4.529 4.480 -0.000 0.000 0.258 65 M C 0.354 176.688 176.300 0.056 0.000 1.119 65 M CA -0.014 55.388 55.300 0.170 0.000 1.111 65 M CB 0.733 33.258 32.600 -0.125 0.000 1.390 65 M HN -0.166 nan 8.290 nan 0.000 0.475 66 V N 1.479 121.376 119.914 -0.029 0.000 2.617 66 V HA 0.124 4.244 4.120 -0.000 0.000 0.304 66 V C 1.262 177.240 176.094 -0.194 0.000 1.040 66 V CA 1.364 63.600 62.300 -0.107 0.000 1.149 66 V CB -0.072 31.736 31.823 -0.025 0.000 0.914 66 V HN 0.804 nan 8.190 nan 0.000 0.487 67 G N 3.288 111.891 108.800 -0.329 0.000 2.339 67 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.209 67 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.209 67 G C 0.158 174.863 174.900 -0.325 0.000 1.015 67 G CA -0.134 44.761 45.100 -0.343 0.000 0.635 67 G HN 0.701 nan 8.290 nan 0.000 0.499 68 H N 1.252 120.311 119.070 -0.018 0.000 2.505 68 H HA 0.612 5.168 4.556 -0.000 0.000 0.355 68 H C 0.239 175.604 175.328 0.062 0.000 1.179 68 H CA -0.007 56.094 56.048 0.089 0.000 1.343 68 H CB 1.131 31.073 29.762 0.300 0.000 1.501 68 H HN 0.120 nan 8.280 nan 0.000 0.569 69 K N 1.259 121.799 120.400 0.233 0.000 2.185 69 K HA 0.128 4.448 4.320 -0.000 0.000 0.271 69 K C 1.493 178.235 176.600 0.236 0.000 1.013 69 K CA -0.364 56.015 56.287 0.153 0.000 0.943 69 K CB 0.496 33.069 32.500 0.121 0.000 0.998 69 K HN 0.417 nan 8.250 nan 0.000 0.468 70 L N 0.937 122.247 121.223 0.145 0.000 2.127 70 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 70 L C 1.990 178.990 176.870 0.216 0.000 1.089 70 L CA 1.720 56.648 54.840 0.147 0.000 0.757 70 L CB -0.507 41.592 42.059 0.067 0.000 0.899 70 L HN 0.955 nan 8.230 nan 0.000 0.434 71 G N -0.501 108.398 108.800 0.165 0.000 2.471 71 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 71 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 71 G C 1.389 176.350 174.900 0.103 0.000 1.125 71 G CA 0.278 45.451 45.100 0.123 0.000 0.775 71 G HN 0.446 nan 8.290 nan 0.000 0.548 72 E N -0.453 119.820 120.200 0.120 0.000 2.268 72 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 72 E C 1.033 177.501 176.600 -0.221 0.000 0.995 72 E CA 0.476 56.828 56.400 -0.079 0.000 0.836 72 E CB -0.101 29.488 29.700 -0.185 0.000 0.763 72 E HN 0.574 nan 8.360 nan 0.000 0.491 73 F N -0.181 119.765 119.950 -0.006 0.000 2.641 73 F HA 0.307 4.834 4.527 -0.000 0.000 0.302 73 F C 0.518 176.325 175.800 0.011 0.000 1.098 73 F CA -0.301 57.699 58.000 0.000 0.000 1.318 73 F CB 0.809 39.816 39.000 0.012 0.000 1.035 73 F HN -0.186 nan 8.300 nan 0.000 0.551 74 A N 2.188 125.097 122.820 0.149 0.000 2.536 74 A HA 0.495 4.815 4.320 -0.000 0.000 0.329 74 A C -2.510 175.105 177.584 0.052 0.000 1.321 74 A CA -1.468 50.630 52.037 0.102 0.000 0.804 74 A CB -0.195 18.869 19.000 0.108 0.000 1.126 74 A HN -0.105 nan 8.150 nan 0.000 0.480 75 P HA 0.040 nan 4.420 nan 0.000 0.267 75 P C 1.066 178.378 177.300 0.019 0.000 1.209 75 P CA 0.419 63.529 63.100 0.017 0.000 0.763 75 P CB 1.112 32.825 31.700 0.021 0.000 0.816 76 T N 2.346 116.905 114.554 0.008 0.000 2.668 76 T HA -0.100 4.250 4.350 -0.000 0.000 0.258 76 T C 1.119 175.826 174.700 0.011 0.000 1.051 76 T CA 0.406 62.508 62.100 0.003 0.000 1.155 76 T CB -0.417 68.447 68.868 -0.007 0.000 0.864 76 T HN 0.549 nan 8.240 nan 0.000 0.413 77 R N 1.068 121.577 120.500 0.016 0.000 2.738 77 R HA 0.474 4.814 4.340 -0.000 0.000 0.275 77 R C -0.998 175.334 176.300 0.054 0.000 1.121 77 R CA -0.394 55.726 56.100 0.033 0.000 1.207 77 R CB -0.041 30.278 30.300 0.032 0.000 1.141 77 R HN 0.108 nan 8.270 nan 0.000 0.571 78 T N 1.467 116.069 114.554 0.079 0.000 3.038 78 T HA 0.132 4.482 4.350 -0.000 0.000 0.344 78 T C -1.821 172.972 174.700 0.154 0.000 1.054 78 T CA -0.421 61.733 62.100 0.089 0.000 1.092 78 T CB 0.172 69.070 68.868 0.049 0.000 1.031 78 T HN 0.473 nan 8.240 nan 0.000 0.482 79 Y N 4.370 124.688 120.300 0.029 0.000 2.404 79 Y HA 0.325 4.875 4.550 -0.000 0.000 0.344 79 Y C 1.339 177.265 175.900 0.043 0.000 0.970 79 Y CA -1.557 56.580 58.100 0.062 0.000 1.180 79 Y CB 0.585 39.081 38.460 0.059 0.000 1.138 79 Y HN 0.383 nan 8.280 nan 0.000 0.510 80 R N 3.878 124.178 120.500 -0.333 0.000 2.261 80 R HA -0.088 4.252 4.340 -0.000 0.000 0.236 80 R C 1.467 177.461 176.300 -0.510 0.000 1.141 80 R CA 0.888 56.728 56.100 -0.433 0.000 1.001 80 R CB -0.989 28.933 30.300 -0.630 0.000 0.866 80 R HN 1.104 nan 8.270 nan 0.000 0.468 81 G N 1.629 109.891 108.800 -0.897 0.000 2.198 81 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 81 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 81 G C -0.543 174.199 174.900 -0.263 0.000 1.025 81 G CA 0.540 45.325 45.100 -0.525 0.000 0.769 81 G HN 0.543 nan 8.290 nan 0.000 0.507 82 H N -0.284 118.505 119.070 -0.469 0.000 2.488 82 H HA 0.218 4.774 4.556 -0.000 0.000 0.279 82 H C 1.023 176.290 175.328 -0.102 0.000 0.648 82 H CA 2.084 58.005 56.048 -0.212 0.000 1.242 82 H CB -0.864 28.809 29.762 -0.148 0.000 1.398 82 H HN 1.608 nan 8.280 nan 0.000 0.524 83 A N 0.939 123.746 122.820 -0.022 0.000 2.361 83 A HA 0.672 4.992 4.320 -0.000 0.000 0.297 83 A C 0.754 178.324 177.584 -0.024 0.000 1.036 83 A CA -0.344 51.692 52.037 -0.001 0.000 0.589 83 A CB -0.327 18.686 19.000 0.022 0.000 1.418 83 A HN 0.550 nan 8.150 nan 0.000 0.539 84 A N 0.906 123.719 122.820 -0.011 0.000 2.248 84 A HA 0.263 4.583 4.320 -0.000 0.000 0.210 84 A C 0.722 178.295 177.584 -0.018 0.000 1.174 84 A CA 1.503 53.531 52.037 -0.015 0.000 0.750 84 A CB -1.118 17.878 19.000 -0.007 0.000 0.780 84 A HN 1.902 nan 8.150 nan 0.000 0.478 85 D N -0.155 120.234 120.400 -0.019 0.000 2.730 85 D HA -0.221 4.419 4.640 -0.000 0.000 0.227 85 D C -0.182 176.112 176.300 -0.009 0.000 1.196 85 D CA 1.211 55.201 54.000 -0.017 0.000 0.620 85 D CB -1.474 39.303 40.800 -0.038 0.000 1.012 85 D HN 0.598 nan 8.370 nan 0.000 0.411 86 K N 0.226 120.624 120.400 -0.003 0.000 2.143 86 K HA 0.364 4.684 4.320 -0.000 0.000 0.272 86 K C 0.837 177.438 176.600 0.002 0.000 1.001 86 K CA -0.514 55.772 56.287 -0.002 0.000 0.915 86 K CB 1.617 34.116 32.500 -0.001 0.000 1.047 86 K HN 0.103 nan 8.250 nan 0.000 0.458 87 K N 0.000 120.400 120.400 0.001 0.000 2.780 87 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 87 K CA 0.000 56.288 56.287 0.002 0.000 0.838 87 K CB 0.000 32.502 32.500 0.003 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543