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 1ag6_1_A DATA FIRST_RESID 1 DATA SEQUENCE VEVLLGGDDG SLAFLPGDFS VASGEEIVFK NNAGFPHNVV FDEDEIPSGV DATA SEQUENCE DAAKISMSEE DLLNAPGETY KVTLTEKGTY KFYCSPHQGA GMVGKVTVN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.938 176.094 -0.261 0.000 1.182 1 V CA 0.000 62.193 62.300 -0.178 0.000 1.235 1 V CB 0.000 31.708 31.823 -0.191 0.000 1.184 2 E N 3.394 123.438 120.200 -0.260 0.000 2.183 2 E HA 0.768 5.119 4.350 0.001 0.000 0.271 2 E C -1.738 174.672 176.600 -0.316 0.000 0.919 2 E CA -0.605 55.641 56.400 -0.257 0.000 0.781 2 E CB 2.145 31.758 29.700 -0.145 0.000 1.140 2 E HN 0.594 nan 8.360 nan 0.000 0.402 3 V N 5.679 125.399 119.914 -0.324 0.000 2.487 3 V HA 0.313 4.433 4.120 0.001 0.000 0.298 3 V C -0.113 176.000 176.094 0.031 0.000 1.028 3 V CA -0.771 61.400 62.300 -0.215 0.000 0.860 3 V CB 1.393 33.019 31.823 -0.329 0.000 0.991 3 V HN 0.690 nan 8.190 nan 0.000 0.427 4 L N 5.245 126.506 121.223 0.063 0.000 2.350 4 L HA 0.465 4.805 4.340 0.001 0.000 0.275 4 L C -0.284 176.656 176.870 0.118 0.000 1.099 4 L CA -0.396 54.499 54.840 0.092 0.000 0.808 4 L CB 0.953 43.040 42.059 0.046 0.000 1.149 4 L HN 0.442 nan 8.230 nan 0.000 0.442 5 L N 3.753 125.021 121.223 0.075 0.000 2.288 5 L HA 0.542 4.883 4.340 0.001 0.000 0.283 5 L C 0.520 177.245 176.870 -0.241 0.000 1.072 5 L CA -0.341 54.398 54.840 -0.168 0.000 0.862 5 L CB 0.289 42.305 42.059 -0.071 0.000 1.245 5 L HN 0.885 nan 8.230 nan 0.000 0.432 6 G N 1.824 110.439 108.800 -0.308 0.000 2.788 6 G HA2 -0.001 3.959 3.960 0.001 0.000 0.686 6 G HA3 -0.001 3.959 3.960 0.001 0.000 0.686 6 G C -0.079 174.798 174.900 -0.038 0.000 1.147 6 G CA -0.639 44.383 45.100 -0.131 0.000 0.755 6 G HN 0.824 nan 8.290 nan 0.000 0.634 7 G N -0.082 108.696 108.800 -0.037 0.000 2.616 7 G HA2 0.469 4.429 3.960 0.001 0.000 0.268 7 G HA3 0.469 4.429 3.960 0.001 0.000 0.268 7 G C 0.709 175.608 174.900 -0.001 0.000 1.213 7 G CA 0.525 45.618 45.100 -0.012 0.000 0.926 7 G HN 0.636 nan 8.290 nan 0.000 0.523 8 D N -0.374 120.029 120.400 0.005 0.000 2.218 8 D HA -0.086 4.554 4.640 0.001 0.000 0.204 8 D C 1.922 178.216 176.300 -0.010 0.000 0.976 8 D CA 1.314 55.319 54.000 0.008 0.000 0.853 8 D CB 0.101 40.907 40.800 0.010 0.000 0.939 8 D HN 0.538 nan 8.370 nan 0.000 0.481 9 D N -1.018 119.371 120.400 -0.019 0.000 2.349 9 D HA 0.078 4.719 4.640 0.001 0.000 0.224 9 D C 1.470 177.741 176.300 -0.048 0.000 1.029 9 D CA 0.727 54.709 54.000 -0.030 0.000 0.879 9 D CB -0.330 40.455 40.800 -0.025 0.000 0.906 9 D HN 0.193 nan 8.370 nan 0.000 0.528 10 G N 0.419 109.186 108.800 -0.055 0.000 2.143 10 G HA2 -0.288 3.673 3.960 0.001 0.000 0.249 10 G HA3 -0.288 3.673 3.960 0.001 0.000 0.249 10 G C 0.324 175.173 174.900 -0.086 0.000 0.981 10 G CA 0.326 45.376 45.100 -0.083 0.000 0.665 10 G HN 0.746 nan 8.290 nan 0.000 0.528 11 S N -0.314 115.345 115.700 -0.068 0.000 2.562 11 S HA 0.555 5.025 4.470 0.001 0.000 0.281 11 S C 0.553 175.088 174.600 -0.109 0.000 1.333 11 S CA -0.457 57.697 58.200 -0.076 0.000 1.052 11 S CB 1.475 64.645 63.200 -0.050 0.000 0.884 11 S HN 0.602 nan 8.310 nan 0.000 0.506 12 L N 2.460 123.604 121.223 -0.132 0.000 2.449 12 L HA 0.548 4.889 4.340 0.001 0.000 0.255 12 L C 0.351 177.116 176.870 -0.175 0.000 1.167 12 L CA -0.298 54.422 54.840 -0.200 0.000 1.090 12 L CB -0.571 41.336 42.059 -0.254 0.000 1.385 12 L HN 0.900 nan 8.230 nan 0.000 0.411 13 A N 1.301 123.997 122.820 -0.206 0.000 2.449 13 A HA 0.760 5.081 4.320 0.001 0.000 0.302 13 A C -1.012 176.448 177.584 -0.206 0.000 1.048 13 A CA -0.467 51.493 52.037 -0.128 0.000 0.708 13 A CB 1.003 19.988 19.000 -0.026 0.000 1.274 13 A HN 0.237 nan 8.150 nan 0.000 0.410 14 F N 0.871 120.857 119.950 0.060 0.000 2.412 14 F HA 0.506 5.033 4.527 0.001 0.000 0.348 14 F C 0.208 176.067 175.800 0.099 0.000 1.102 14 F CA 0.162 58.242 58.000 0.134 0.000 1.196 14 F CB 1.035 40.222 39.000 0.312 0.000 1.144 14 F HN 0.297 nan 8.300 nan 0.000 0.541 15 L N 6.153 127.510 121.223 0.224 0.000 2.377 15 L HA 0.418 4.759 4.340 0.001 0.000 0.270 15 L C -2.354 174.533 176.870 0.028 0.000 0.991 15 L CA -2.003 52.903 54.840 0.110 0.000 0.851 15 L CB 1.579 43.669 42.059 0.052 0.000 1.218 15 L HN 0.369 nan 8.230 nan 0.000 0.420 16 P HA 0.179 nan 4.420 nan 0.000 0.276 16 P C 0.339 177.792 177.300 0.255 0.000 1.252 16 P CA -0.338 62.806 63.100 0.074 0.000 0.802 16 P CB 1.695 33.414 31.700 0.032 0.000 1.035 17 G N -0.520 108.456 108.800 0.292 0.000 2.833 17 G HA2 0.033 3.994 3.960 0.001 0.000 0.210 17 G HA3 0.033 3.994 3.960 0.001 0.000 0.210 17 G C -0.098 174.975 174.900 0.289 0.000 1.139 17 G CA 0.284 45.581 45.100 0.330 0.000 0.771 17 G HN 0.549 nan 8.290 nan 0.000 0.535 18 D N -0.073 120.515 120.400 0.313 0.000 2.602 18 D HA 0.459 5.099 4.640 0.001 0.000 0.245 18 D C -1.148 175.321 176.300 0.281 0.000 1.325 18 D CA -0.661 53.446 54.000 0.179 0.000 0.952 18 D CB 1.259 42.110 40.800 0.085 0.000 1.317 18 D HN 0.059 nan 8.370 nan 0.000 0.577 19 F N 0.035 120.031 119.950 0.077 0.000 2.711 19 F HA 0.736 5.263 4.527 0.001 0.000 0.313 19 F C -1.101 174.736 175.800 0.061 0.000 1.141 19 F CA -0.992 57.044 58.000 0.060 0.000 0.941 19 F CB 1.234 40.264 39.000 0.049 0.000 1.349 19 F HN -0.011 nan 8.300 nan 0.000 0.464 20 S N 0.648 116.447 115.700 0.166 0.000 2.536 20 S HA 0.867 5.337 4.470 0.001 0.000 0.298 20 S C -0.870 173.810 174.600 0.133 0.000 1.083 20 S CA -0.511 57.724 58.200 0.059 0.000 0.995 20 S CB 1.930 65.165 63.200 0.058 0.000 1.058 20 S HN 1.054 nan 8.310 nan 0.000 0.488 21 V N -0.288 119.665 119.914 0.064 0.000 3.102 21 V HA 1.022 5.142 4.120 0.001 0.000 0.312 21 V C -0.130 175.979 176.094 0.025 0.000 1.135 21 V CA -1.356 60.983 62.300 0.065 0.000 1.022 21 V CB 1.195 33.054 31.823 0.061 0.000 1.056 21 V HN 0.955 nan 8.190 nan 0.000 0.436 22 A N 1.086 123.916 122.820 0.016 0.000 2.322 22 A HA 0.671 4.992 4.320 0.001 0.000 0.269 22 A C 0.608 178.189 177.584 -0.005 0.000 1.094 22 A CA 0.300 52.341 52.037 0.007 0.000 0.807 22 A CB 0.670 19.672 19.000 0.003 0.000 1.047 22 A HN 1.656 nan 8.150 nan 0.000 0.487 23 S N 0.538 116.237 115.700 -0.001 0.000 2.563 23 S HA 0.369 4.840 4.470 0.001 0.000 0.294 23 S C 1.453 176.042 174.600 -0.018 0.000 1.279 23 S CA 1.224 59.419 58.200 -0.008 0.000 1.069 23 S CB -0.383 62.821 63.200 0.006 0.000 0.828 23 S HN 2.492 nan 8.310 nan 0.000 0.497 24 G N 2.960 111.740 108.800 -0.033 0.000 2.179 24 G HA2 -0.250 3.710 3.960 0.001 0.000 0.260 24 G HA3 -0.250 3.710 3.960 0.001 0.000 0.260 24 G C -0.071 174.805 174.900 -0.041 0.000 0.977 24 G CA 0.421 45.499 45.100 -0.036 0.000 0.641 24 G HN 0.862 nan 8.290 nan 0.000 0.533 25 E N 0.755 120.930 120.200 -0.041 0.000 2.313 25 E HA 0.437 4.788 4.350 0.001 0.000 0.276 25 E C 0.258 176.822 176.600 -0.061 0.000 1.031 25 E CA -0.491 55.884 56.400 -0.041 0.000 0.857 25 E CB 0.465 30.150 29.700 -0.025 0.000 1.040 25 E HN 0.426 nan 8.360 nan 0.000 0.408 26 E N 4.135 124.293 120.200 -0.070 0.000 2.331 26 E HA 0.195 4.545 4.350 0.001 0.000 0.272 26 E C -0.760 175.766 176.600 -0.123 0.000 1.036 26 E CA -0.375 55.967 56.400 -0.096 0.000 0.864 26 E CB 0.737 30.382 29.700 -0.091 0.000 1.035 26 E HN 0.457 nan 8.360 nan 0.000 0.408 27 I N 4.555 125.026 120.570 -0.164 0.000 2.362 27 I HA 0.201 4.372 4.170 0.001 0.000 0.289 27 I C -0.825 175.088 176.117 -0.340 0.000 0.994 27 I CA -0.989 60.141 61.300 -0.283 0.000 1.158 27 I CB 1.724 39.537 38.000 -0.312 0.000 1.315 27 I HN 0.283 nan 8.210 nan 0.000 0.451 28 V N 7.137 126.838 119.914 -0.354 0.000 2.328 28 V HA 0.316 4.437 4.120 0.001 0.000 0.278 28 V C -0.356 175.583 176.094 -0.259 0.000 1.021 28 V CA -0.438 61.727 62.300 -0.224 0.000 0.838 28 V CB 0.583 32.324 31.823 -0.135 0.000 0.999 28 V HN 0.370 nan 8.190 nan 0.000 0.447 29 F N 4.023 123.966 119.950 -0.012 0.000 2.411 29 F HA 0.471 4.998 4.527 0.001 0.000 0.355 29 F C 0.498 176.344 175.800 0.076 0.000 1.117 29 F CA -0.293 57.743 58.000 0.061 0.000 1.139 29 F CB 1.080 40.166 39.000 0.143 0.000 1.120 29 F HN 0.314 nan 8.300 nan 0.000 0.493 30 K N 3.310 123.836 120.400 0.211 0.000 2.307 30 K HA 0.277 4.598 4.320 0.001 0.000 0.263 30 K C -0.574 176.121 176.600 0.158 0.000 0.973 30 K CA -0.831 55.542 56.287 0.142 0.000 0.846 30 K CB 0.704 33.247 32.500 0.071 0.000 1.100 30 K HN 0.498 nan 8.250 nan 0.000 0.438 31 N N 2.815 121.605 118.700 0.150 0.000 2.483 31 N HA -0.016 4.724 4.740 0.001 0.000 0.264 31 N C -0.112 175.517 175.510 0.199 0.000 1.197 31 N CA 0.399 53.562 53.050 0.188 0.000 0.927 31 N CB 0.978 39.523 38.487 0.095 0.000 1.065 31 N HN 0.751 nan 8.380 nan 0.000 0.461 32 N N 2.389 121.261 118.700 0.286 0.000 2.984 32 N HA 0.428 5.168 4.740 0.001 0.000 0.235 32 N C -1.248 174.464 175.510 0.336 0.000 1.025 32 N CA 0.627 53.818 53.050 0.235 0.000 1.173 32 N CB 0.305 38.873 38.487 0.135 0.000 1.615 32 N HN 0.532 nan 8.380 nan 0.000 0.560 33 A N -2.291 120.707 122.820 0.295 0.000 2.602 33 A HA 0.584 4.905 4.320 0.001 0.000 0.290 33 A C 0.327 177.902 177.584 -0.015 0.000 1.114 33 A CA -0.177 51.903 52.037 0.072 0.000 0.683 33 A CB 0.613 19.614 19.000 0.001 0.000 1.281 33 A HN 0.950 nan 8.150 nan 0.000 0.416 34 G N -0.806 107.757 108.800 -0.394 0.000 2.148 34 G HA2 -0.111 3.849 3.960 0.001 0.000 0.254 34 G HA3 -0.111 3.849 3.960 0.001 0.000 0.254 34 G C 0.130 174.734 174.900 -0.494 0.000 0.981 34 G CA 0.812 45.718 45.100 -0.323 0.000 0.670 34 G HN 1.999 nan 8.290 nan 0.000 0.528 35 F N 0.515 120.267 119.950 -0.330 0.000 2.426 35 F HA 0.694 5.222 4.527 0.000 0.000 0.309 35 F C -0.777 174.868 175.800 -0.259 0.000 1.246 35 F CA -2.856 54.793 58.000 -0.586 0.000 1.229 35 F CB -0.910 37.943 39.000 -0.246 0.000 1.255 35 F HN 0.064 nan 8.300 nan 0.000 0.558 36 P HA 0.138 nan 4.420 nan 0.000 0.271 36 P C -1.052 176.148 177.300 -0.167 0.000 1.218 36 P CA 0.271 63.387 63.100 0.026 0.000 0.780 36 P CB 0.746 32.446 31.700 -0.000 0.000 0.901 37 H N 1.058 120.226 119.070 0.165 0.000 2.928 37 H HA 0.428 4.984 4.556 0.001 0.000 0.371 37 H C 0.274 175.615 175.328 0.022 0.000 1.186 37 H CA -0.337 55.774 56.048 0.106 0.000 1.134 37 H CB 2.263 32.100 29.762 0.125 0.000 1.824 37 H HN 0.568 nan 8.280 nan 0.000 0.554 38 N N -0.604 118.176 118.700 0.134 0.000 3.316 38 N HA 0.410 5.151 4.740 0.001 0.000 0.300 38 N C -1.638 173.848 175.510 -0.041 0.000 1.567 38 N CA -0.735 52.308 53.050 -0.012 0.000 0.821 38 N CB 1.246 39.680 38.487 -0.089 0.000 1.748 38 N HN 0.212 nan 8.380 nan 0.000 0.603 39 V N 0.107 119.878 119.914 -0.239 0.000 2.488 39 V HA 0.550 4.670 4.120 0.001 0.000 0.293 39 V C -0.943 174.899 176.094 -0.420 0.000 1.027 39 V CA -0.666 61.405 62.300 -0.383 0.000 0.862 39 V CB 1.375 32.761 31.823 -0.729 0.000 1.008 39 V HN 0.550 nan 8.190 nan 0.000 0.428 40 V N 4.998 124.605 119.914 -0.511 0.000 2.656 40 V HA 0.577 4.698 4.120 0.001 0.000 0.307 40 V C -0.725 175.026 176.094 -0.571 0.000 1.051 40 V CA -0.650 61.362 62.300 -0.480 0.000 0.893 40 V CB 2.165 33.653 31.823 -0.559 0.000 0.999 40 V HN 0.648 nan 8.190 nan 0.000 0.426 41 F N 2.133 121.990 119.950 -0.155 0.000 2.385 41 F HA 0.370 4.898 4.527 0.001 0.000 0.336 41 F C 0.630 176.477 175.800 0.078 0.000 1.100 41 F CA -0.427 57.590 58.000 0.027 0.000 1.116 41 F CB 0.877 39.954 39.000 0.128 0.000 1.166 41 F HN 0.440 nan 8.300 nan 0.000 0.511 42 D N 2.847 123.456 120.400 0.347 0.000 2.325 42 D HA 0.015 4.656 4.640 0.001 0.000 0.251 42 D C 0.880 177.320 176.300 0.233 0.000 1.196 42 D CA -0.080 54.124 54.000 0.340 0.000 0.866 42 D CB 0.866 41.862 40.800 0.326 0.000 1.101 42 D HN 0.802 nan 8.370 nan 0.000 0.476 43 E N 2.342 122.650 120.200 0.180 0.000 2.347 43 E HA -0.131 4.219 4.350 0.001 0.000 0.196 43 E C 0.290 176.936 176.600 0.076 0.000 1.008 43 E CA 0.452 56.923 56.400 0.118 0.000 0.852 43 E CB 0.188 29.944 29.700 0.094 0.000 0.783 43 E HN 0.318 nan 8.360 nan 0.000 0.505 44 D N 1.351 121.798 120.400 0.077 0.000 2.347 44 D HA -0.032 4.609 4.640 0.001 0.000 0.213 44 D C 0.464 176.785 176.300 0.034 0.000 0.985 44 D CA 0.645 54.672 54.000 0.045 0.000 0.879 44 D CB 0.253 41.077 40.800 0.040 0.000 0.919 44 D HN 0.304 nan 8.370 nan 0.000 0.526 45 E N 0.725 120.959 120.200 0.057 0.000 3.385 45 E HA 0.215 4.565 4.350 0.001 0.000 0.206 45 E C 0.466 177.077 176.600 0.019 0.000 0.997 45 E CA -0.124 56.299 56.400 0.039 0.000 1.278 45 E CB 0.905 30.645 29.700 0.067 0.000 1.165 45 E HN 0.377 nan 8.360 nan 0.000 0.452 46 I N -3.351 117.189 120.570 -0.050 0.000 3.145 46 I HA 0.676 4.847 4.170 0.001 0.000 0.313 46 I C -2.722 173.216 176.117 -0.299 0.000 1.122 46 I CA -3.046 58.104 61.300 -0.251 0.000 0.987 46 I CB 1.332 39.220 38.000 -0.185 0.000 1.236 46 I HN -0.313 nan 8.210 nan 0.000 0.453 47 P HA 0.157 nan 4.420 nan 0.000 0.269 47 P C -0.593 176.612 177.300 -0.159 0.000 1.215 47 P CA -0.071 62.862 63.100 -0.278 0.000 0.780 47 P CB 0.525 32.042 31.700 -0.304 0.000 0.898 48 S N 0.842 116.484 115.700 -0.097 0.000 2.549 48 S HA 0.345 4.816 4.470 0.001 0.000 0.286 48 S C 1.463 176.034 174.600 -0.048 0.000 1.314 48 S CA 0.994 59.159 58.200 -0.058 0.000 1.062 48 S CB -0.325 62.851 63.200 -0.040 0.000 0.865 48 S HN 0.915 nan 8.310 nan 0.000 0.498 49 G N 1.410 110.191 108.800 -0.032 0.000 2.176 49 G HA2 -0.226 3.734 3.960 0.001 0.000 0.253 49 G HA3 -0.226 3.734 3.960 0.001 0.000 0.253 49 G C 0.002 174.891 174.900 -0.018 0.000 0.979 49 G CA -0.000 45.087 45.100 -0.021 0.000 0.641 49 G HN 0.715 nan 8.290 nan 0.000 0.530 50 V N 1.244 121.140 119.914 -0.029 0.000 2.427 50 V HA 0.530 4.651 4.120 0.001 0.000 0.286 50 V C -0.039 176.052 176.094 -0.005 0.000 1.034 50 V CA -0.649 61.642 62.300 -0.014 0.000 0.893 50 V CB 1.841 33.653 31.823 -0.017 0.000 0.982 50 V HN 0.316 nan 8.190 nan 0.000 0.452 51 D N 3.721 124.121 120.400 0.001 0.000 2.313 51 D HA 0.407 5.048 4.640 0.001 0.000 0.239 51 D C 0.869 177.179 176.300 0.016 0.000 1.142 51 D CA -0.019 53.987 54.000 0.011 0.000 0.847 51 D CB 1.944 42.750 40.800 0.010 0.000 1.082 51 D HN 0.573 nan 8.370 nan 0.000 0.480 52 A N 3.841 126.685 122.820 0.040 0.000 2.070 52 A HA 0.004 4.324 4.320 0.001 0.000 0.220 52 A C 2.009 179.636 177.584 0.071 0.000 1.159 52 A CA 1.523 53.604 52.037 0.073 0.000 0.656 52 A CB -0.349 18.728 19.000 0.129 0.000 0.800 52 A HN 0.632 nan 8.150 nan 0.000 0.453 53 A N -0.062 122.790 122.820 0.052 0.000 2.015 53 A HA -0.090 4.230 4.320 0.001 0.000 0.219 53 A C 2.018 179.629 177.584 0.045 0.000 1.163 53 A CA 1.564 53.630 52.037 0.048 0.000 0.646 53 A CB -0.286 18.735 19.000 0.036 0.000 0.806 53 A HN 0.553 nan 8.150 nan 0.000 0.448 54 K N -0.327 120.092 120.400 0.032 0.000 2.228 54 K HA 0.074 4.394 4.320 0.001 0.000 0.202 54 K C 1.463 178.090 176.600 0.045 0.000 1.051 54 K CA 1.380 57.685 56.287 0.029 0.000 0.960 54 K CB -0.147 32.358 32.500 0.008 0.000 0.743 54 K HN 0.796 nan 8.250 nan 0.000 0.458 55 I N -3.077 117.509 120.570 0.027 0.000 4.057 55 I HA 0.153 4.324 4.170 0.001 0.000 0.334 55 I C 0.119 176.396 176.117 0.266 0.000 1.308 55 I CA -0.354 60.961 61.300 0.025 0.000 1.125 55 I CB 0.673 38.479 38.000 -0.325 0.000 1.034 55 I HN -0.236 nan 8.210 nan 0.000 0.401 56 S N 1.798 117.633 115.700 0.225 0.000 2.616 56 S HA 0.537 5.008 4.470 0.001 0.000 0.277 56 S C 0.049 174.641 174.600 -0.013 0.000 1.234 56 S CA -0.584 57.730 58.200 0.189 0.000 1.028 56 S CB 1.383 64.654 63.200 0.117 0.000 0.988 56 S HN 0.166 nan 8.310 nan 0.000 0.522 57 M N 1.906 121.333 119.600 -0.288 0.000 2.245 57 M HA 0.093 4.573 4.480 0.001 0.000 0.330 57 M C 0.917 177.114 176.300 -0.172 0.000 1.098 57 M CA 0.122 55.186 55.300 -0.394 0.000 1.172 57 M CB 0.344 32.602 32.600 -0.569 0.000 1.467 57 M HN 0.616 nan 8.290 nan 0.000 0.454 58 S N 1.059 116.683 115.700 -0.126 0.000 2.563 58 S HA -0.060 4.411 4.470 0.001 0.000 0.284 58 S C 1.208 175.767 174.600 -0.068 0.000 1.331 58 S CA -0.303 57.857 58.200 -0.066 0.000 1.047 58 S CB 0.548 63.721 63.200 -0.045 0.000 0.859 58 S HN 0.797 nan 8.310 nan 0.000 0.514 59 E N 2.287 122.465 120.200 -0.038 0.000 2.153 59 E HA -0.164 4.187 4.350 0.001 0.000 0.194 59 E C 1.332 177.914 176.600 -0.030 0.000 0.988 59 E CA 1.362 57.746 56.400 -0.028 0.000 0.811 59 E CB -0.062 29.634 29.700 -0.006 0.000 0.746 59 E HN 0.852 nan 8.360 nan 0.000 0.466 60 E N 1.083 121.266 120.200 -0.029 0.000 2.479 60 E HA -0.040 4.311 4.350 0.001 0.000 0.193 60 E C -0.324 176.255 176.600 -0.035 0.000 1.049 60 E CA 0.012 56.396 56.400 -0.026 0.000 0.870 60 E CB -0.390 29.300 29.700 -0.018 0.000 0.944 60 E HN -0.008 nan 8.360 nan 0.000 0.492 61 D N 1.108 121.477 120.400 -0.051 0.000 2.347 61 D HA 0.309 4.949 4.640 0.001 0.000 0.235 61 D C -0.804 175.454 176.300 -0.070 0.000 1.149 61 D CA -0.294 53.670 54.000 -0.060 0.000 0.850 61 D CB 0.267 41.021 40.800 -0.076 0.000 1.061 61 D HN 0.064 nan 8.370 nan 0.000 0.487 62 L N 3.394 124.587 121.223 -0.050 0.000 2.342 62 L HA 0.450 4.791 4.340 0.001 0.000 0.271 62 L C -0.173 176.673 176.870 -0.039 0.000 1.008 62 L CA -1.197 53.619 54.840 -0.041 0.000 0.818 62 L CB 1.849 43.889 42.059 -0.031 0.000 1.296 62 L HN 0.230 nan 8.230 nan 0.000 0.427 63 L N 3.046 124.256 121.223 -0.021 0.000 2.278 63 L HA 0.325 4.665 4.340 0.001 0.000 0.287 63 L C 0.484 177.274 176.870 -0.133 0.000 1.072 63 L CA -0.097 54.712 54.840 -0.052 0.000 0.819 63 L CB 0.316 42.380 42.059 0.009 0.000 1.176 63 L HN 0.649 nan 8.230 nan 0.000 0.435 64 N N 2.662 121.219 118.700 -0.238 0.000 2.197 64 N HA 0.300 5.041 4.740 0.001 0.000 0.228 64 N C -0.307 174.787 175.510 -0.693 0.000 1.212 64 N CA 0.012 52.869 53.050 -0.322 0.000 0.883 64 N CB 2.030 40.460 38.487 -0.096 0.000 1.107 64 N HN 0.613 nan 8.380 nan 0.000 0.519 65 A N 1.388 123.753 122.820 -0.759 0.000 2.475 65 A HA 0.634 4.955 4.320 0.001 0.000 0.301 65 A C -2.802 174.423 177.584 -0.597 0.000 1.059 65 A CA -1.461 50.168 52.037 -0.681 0.000 0.710 65 A CB 1.460 20.297 19.000 -0.270 0.000 1.288 65 A HN -0.211 nan 8.150 nan 0.000 0.408 66 P HA 0.263 nan 4.420 nan 0.000 0.261 66 P C 1.092 178.365 177.300 -0.044 0.000 1.183 66 P CA 2.124 65.189 63.100 -0.058 0.000 0.761 66 P CB 0.563 32.318 31.700 0.091 0.000 0.785 67 G N 1.879 110.679 108.800 0.000 0.000 2.213 67 G HA2 -0.233 3.727 3.960 0.001 0.000 0.236 67 G HA3 -0.233 3.727 3.960 0.001 0.000 0.236 67 G C 0.109 175.013 174.900 0.007 0.000 0.991 67 G CA -0.329 44.779 45.100 0.013 0.000 0.629 67 G HN 0.550 nan 8.290 nan 0.000 0.517 68 E N 1.627 121.813 120.200 -0.023 0.000 2.437 68 E HA 0.419 4.770 4.350 0.001 0.000 0.263 68 E C 0.810 177.443 176.600 0.055 0.000 1.030 68 E CA 1.038 57.437 56.400 -0.002 0.000 0.934 68 E CB 0.485 30.160 29.700 -0.042 0.000 0.943 68 E HN 0.523 nan 8.360 nan 0.000 0.444 69 T N -0.180 114.423 114.554 0.082 0.000 2.916 69 T HA 0.450 4.800 4.350 0.001 0.000 0.292 69 T C -1.295 173.536 174.700 0.218 0.000 1.055 69 T CA -0.851 61.330 62.100 0.136 0.000 1.009 69 T CB 1.056 69.976 68.868 0.086 0.000 1.118 69 T HN 0.415 nan 8.240 nan 0.000 0.497 70 Y N 0.786 121.163 120.300 0.129 0.000 2.361 70 Y HA 0.607 5.157 4.550 0.001 0.000 0.337 70 Y C -0.950 175.068 175.900 0.197 0.000 0.965 70 Y CA -1.288 56.891 58.100 0.131 0.000 1.091 70 Y CB 1.617 40.136 38.460 0.097 0.000 1.182 70 Y HN 0.752 nan 8.280 nan 0.000 0.450 71 K N 5.621 125.760 120.400 -0.436 0.000 2.270 71 K HA 0.741 5.061 4.320 0.001 0.000 0.255 71 K C -1.700 174.579 176.600 -0.536 0.000 0.936 71 K CA -1.131 54.952 56.287 -0.340 0.000 0.809 71 K CB 2.865 35.263 32.500 -0.171 0.000 1.131 71 K HN 0.452 nan 8.250 nan 0.000 0.427 72 V N 1.584 121.301 119.914 -0.328 0.000 3.087 72 V HA 0.492 4.613 4.120 0.001 0.000 0.306 72 V C -1.534 174.471 176.094 -0.148 0.000 1.187 72 V CA -0.293 61.862 62.300 -0.243 0.000 0.999 72 V CB 2.661 34.385 31.823 -0.164 0.000 1.049 72 V HN 0.822 nan 8.190 nan 0.000 0.431 73 T N 6.714 121.187 114.554 -0.136 0.000 2.848 73 T HA 0.634 4.984 4.350 0.001 0.000 0.285 73 T C -0.830 173.781 174.700 -0.149 0.000 0.995 73 T CA -0.281 61.745 62.100 -0.124 0.000 0.970 73 T CB 1.158 69.970 68.868 -0.093 0.000 0.976 73 T HN 0.546 nan 8.240 nan 0.000 0.441 74 L N 2.796 123.911 121.223 -0.180 0.000 2.329 74 L HA 0.530 4.871 4.340 0.001 0.000 0.279 74 L C 1.415 178.217 176.870 -0.113 0.000 1.014 74 L CA -0.696 54.003 54.840 -0.235 0.000 0.814 74 L CB 1.898 43.653 42.059 -0.507 0.000 1.257 74 L HN 0.866 nan 8.230 nan 0.000 0.424 75 T N -2.887 111.641 114.554 -0.043 0.000 2.987 75 T HA 0.069 4.419 4.350 0.001 0.000 0.248 75 T C 0.526 175.255 174.700 0.047 0.000 0.997 75 T CA -0.278 61.821 62.100 -0.002 0.000 1.013 75 T CB 0.215 69.078 68.868 -0.008 0.000 1.077 75 T HN 0.334 nan 8.240 nan 0.000 0.483 76 E N 2.546 122.807 120.200 0.102 0.000 2.324 76 E HA 0.255 4.605 4.350 0.001 0.000 0.271 76 E C -0.293 176.404 176.600 0.160 0.000 1.028 76 E CA -0.085 56.380 56.400 0.108 0.000 0.890 76 E CB 0.522 30.275 29.700 0.088 0.000 1.004 76 E HN 0.279 nan 8.360 nan 0.000 0.431 77 K N 2.447 122.900 120.400 0.088 0.000 2.355 77 K HA 0.486 4.807 4.320 0.001 0.000 0.270 77 K C 0.187 176.833 176.600 0.076 0.000 1.003 77 K CA 0.721 57.063 56.287 0.092 0.000 0.957 77 K CB 0.713 33.239 32.500 0.044 0.000 0.939 77 K HN 0.810 nan 8.250 nan 0.000 0.482 78 G N 0.192 109.052 108.800 0.100 0.000 2.346 78 G HA2 -0.077 3.884 3.960 0.001 0.000 0.294 78 G HA3 -0.077 3.884 3.960 0.001 0.000 0.294 78 G C -0.990 173.965 174.900 0.092 0.000 1.294 78 G CA -0.588 44.527 45.100 0.025 0.000 0.962 78 G HN 0.597 nan 8.290 nan 0.000 0.508 79 T N -1.926 112.629 114.554 0.002 0.000 2.859 79 T HA 0.734 5.085 4.350 0.001 0.000 0.281 79 T C -1.201 173.524 174.700 0.040 0.000 1.005 79 T CA -0.550 61.602 62.100 0.086 0.000 1.025 79 T CB 1.677 70.566 68.868 0.036 0.000 0.977 79 T HN 0.829 nan 8.240 nan 0.000 0.458 80 Y N 1.050 121.402 120.300 0.086 0.000 2.338 80 Y HA 0.517 5.068 4.550 0.001 0.000 0.333 80 Y C 0.275 176.306 175.900 0.218 0.000 0.968 80 Y CA -1.303 56.921 58.100 0.207 0.000 1.123 80 Y CB 2.003 40.667 38.460 0.340 0.000 1.165 80 Y HN 0.775 nan 8.280 nan 0.000 0.452 81 K N 4.813 125.398 120.400 0.309 0.000 2.201 81 K HA 0.630 4.951 4.320 0.001 0.000 0.278 81 K C -1.378 175.334 176.600 0.187 0.000 1.027 81 K CA -0.301 56.063 56.287 0.129 0.000 0.909 81 K CB 0.567 33.116 32.500 0.082 0.000 1.062 81 K HN 0.570 nan 8.250 nan 0.000 0.465 82 F N 1.894 121.776 119.950 -0.113 0.000 2.650 82 F HA 0.673 5.201 4.527 0.001 0.000 0.320 82 F C -1.355 174.356 175.800 -0.149 0.000 1.091 82 F CA -1.248 56.510 58.000 -0.403 0.000 0.962 82 F CB 0.792 39.136 39.000 -1.093 0.000 1.363 82 F HN 0.521 nan 8.300 nan 0.000 0.482 83 Y N -1.258 119.071 120.300 0.048 0.000 2.670 83 Y HA 0.592 5.143 4.550 0.001 0.000 0.334 83 Y C -1.393 174.704 175.900 0.329 0.000 1.185 83 Y CA -2.323 55.898 58.100 0.202 0.000 1.053 83 Y CB 0.744 39.266 38.460 0.105 0.000 1.298 83 Y HN 1.020 nan 8.280 nan 0.000 0.459 84 C N 2.105 121.753 119.300 0.580 0.000 2.265 84 C HA 0.444 4.904 4.460 0.001 0.000 0.332 84 C C 1.787 176.982 174.990 0.343 0.000 1.248 84 C CA 0.631 59.861 59.018 0.353 0.000 1.727 84 C CB -0.119 27.768 27.740 0.246 0.000 2.348 84 C HN 1.035 nan 8.230 nan 0.000 0.519 85 S N 5.479 121.325 115.700 0.244 0.000 2.359 85 S HA -0.082 4.388 4.470 0.001 0.000 0.223 85 S C -0.340 174.311 174.600 0.086 0.000 1.039 85 S CA 2.354 60.703 58.200 0.248 0.000 1.042 85 S CB -0.521 62.763 63.200 0.139 0.000 0.915 85 S HN 0.894 nan 8.310 nan 0.000 0.439 86 P HA -0.062 nan 4.420 nan 0.000 0.220 86 P C 0.010 177.148 177.300 -0.269 0.000 1.148 86 P CA 1.404 64.356 63.100 -0.246 0.000 0.803 86 P CB -0.286 31.137 31.700 -0.462 0.000 0.782 87 H N -1.816 117.315 119.070 0.102 0.000 2.581 87 H HA 0.221 4.777 4.556 0.001 0.000 0.275 87 H C 2.058 177.430 175.328 0.075 0.000 1.126 87 H CA -0.267 55.828 56.048 0.078 0.000 1.097 87 H CB 0.340 30.157 29.762 0.092 0.000 1.626 87 H HN 0.101 nan 8.280 nan 0.000 0.565 88 Q N 0.844 120.737 119.800 0.156 0.000 2.079 88 Q HA -0.099 4.242 4.340 0.001 0.000 0.200 88 Q C 2.295 178.314 176.000 0.031 0.000 0.974 88 Q CA 1.486 57.342 55.803 0.088 0.000 0.840 88 Q CB -0.100 28.605 28.738 -0.054 0.000 0.898 88 Q HN 0.601 nan 8.270 nan 0.000 0.430 89 G N 0.052 108.866 108.800 0.023 0.000 2.448 89 G HA2 -0.177 3.783 3.960 0.001 0.000 0.219 89 G HA3 -0.177 3.783 3.960 0.001 0.000 0.219 89 G C 1.220 176.140 174.900 0.033 0.000 1.127 89 G CA 0.704 45.813 45.100 0.014 0.000 0.766 89 G HN 0.452 nan 8.290 nan 0.000 0.552 90 A N -0.514 122.345 122.820 0.066 0.000 2.251 90 A HA 0.495 4.816 4.320 0.001 0.000 0.209 90 A C 1.841 179.447 177.584 0.037 0.000 1.187 90 A CA 1.196 53.264 52.037 0.050 0.000 0.823 90 A CB -0.325 18.712 19.000 0.061 0.000 0.846 90 A HN 1.526 nan 8.150 nan 0.000 0.486 91 G N -1.548 107.281 108.800 0.048 0.000 2.148 91 G HA2 -0.214 3.747 3.960 0.001 0.000 0.203 91 G HA3 -0.214 3.747 3.960 0.001 0.000 0.203 91 G C 0.208 175.152 174.900 0.073 0.000 0.993 91 G CA 0.156 45.282 45.100 0.044 0.000 0.661 91 G HN 0.518 nan 8.290 nan 0.000 0.518 92 M N 1.784 121.447 119.600 0.104 0.000 2.974 92 M HA 0.529 5.010 4.480 0.001 0.000 0.301 92 M C 0.342 176.843 176.300 0.336 0.000 1.409 92 M CA -0.445 54.924 55.300 0.115 0.000 1.515 92 M CB 0.177 32.789 32.600 0.020 0.000 1.163 92 M HN 0.598 nan 8.290 nan 0.000 0.520 93 V N 0.811 120.927 119.914 0.336 0.000 3.007 93 V HA 1.112 5.232 4.120 0.001 0.000 0.311 93 V C -0.453 175.636 176.094 -0.008 0.000 1.120 93 V CA -0.435 61.993 62.300 0.212 0.000 0.980 93 V CB 1.593 33.459 31.823 0.071 0.000 1.033 93 V HN 0.649 nan 8.190 nan 0.000 0.429 94 G N 1.420 109.811 108.800 -0.682 0.000 2.682 94 G HA2 0.721 4.682 3.960 0.001 0.000 0.290 94 G HA3 0.721 4.682 3.960 0.001 0.000 0.290 94 G C -1.813 172.435 174.900 -1.086 0.000 1.425 94 G CA -0.863 43.699 45.100 -0.897 0.000 0.807 94 G HN 1.075 nan 8.290 nan 0.000 0.482 95 K N -0.772 119.298 120.400 -0.550 0.000 2.501 95 K HA 0.645 4.966 4.320 0.001 0.000 0.252 95 K C -1.881 174.597 176.600 -0.203 0.000 0.934 95 K CA -0.740 55.386 56.287 -0.269 0.000 0.797 95 K CB 2.746 35.162 32.500 -0.141 0.000 1.270 95 K HN 0.643 nan 8.250 nan 0.000 0.431 96 V N 3.278 123.143 119.914 -0.081 0.000 2.540 96 V HA 0.548 4.668 4.120 0.001 0.000 0.302 96 V C -1.270 174.773 176.094 -0.085 0.000 1.035 96 V CA -0.134 61.925 62.300 -0.403 0.000 0.873 96 V CB 2.001 33.478 31.823 -0.577 0.000 0.992 96 V HN 0.901 nan 8.190 nan 0.000 0.428 97 T N 6.332 120.816 114.554 -0.118 0.000 2.767 97 T HA 0.536 4.887 4.350 0.001 0.000 0.284 97 T C -0.421 174.289 174.700 0.017 0.000 0.973 97 T CA -0.229 61.881 62.100 0.016 0.000 0.996 97 T CB 1.314 70.186 68.868 0.007 0.000 0.927 97 T HN 0.560 nan 8.240 nan 0.000 0.456 98 V N 6.462 126.432 119.914 0.093 0.000 2.370 98 V HA 0.441 4.561 4.120 0.001 0.000 0.279 98 V C 0.387 176.519 176.094 0.063 0.000 1.029 98 V CA -0.844 61.495 62.300 0.064 0.000 0.870 98 V CB 0.713 32.595 31.823 0.099 0.000 0.984 98 V HN 0.950 nan 8.190 nan 0.000 0.451 99 N N 0.000 118.722 118.700 0.036 0.000 1.763 99 N HA 0.000 4.741 4.740 0.001 0.000 0.220 99 N CA 0.000 53.068 53.050 0.030 0.000 0.885 99 N CB 0.000 38.502 38.487 0.026 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667