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 1smp_1_I DATA FIRST_RESID 1 DATA SEQUENCE SSLRLPSAAE LSGQWVLSGA EQHcDIRLNT DVLDGTTWKL AGDTAcLQKL DATA SEQUENCE LPEAPVGWRP TPDGLTLTQA DGSAVAFFSR NRDRYEHKLV DGSVRTLKKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.018 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 2 S N 3.507 119.219 115.700 0.021 0.000 2.618 2 S HA 0.699 5.168 4.470 -0.001 0.000 0.277 2 S C -1.120 173.498 174.600 0.030 0.000 1.138 2 S CA -0.899 57.316 58.200 0.025 0.000 0.844 2 S CB 1.246 64.460 63.200 0.023 0.000 1.127 2 S HN 0.716 nan 8.310 nan 0.000 0.474 3 L N 1.886 123.131 121.223 0.038 0.000 2.379 3 L HA 0.564 4.903 4.340 -0.001 0.000 0.269 3 L C 0.700 177.599 176.870 0.048 0.000 1.084 3 L CA -0.900 53.968 54.840 0.046 0.000 0.802 3 L CB 0.862 42.956 42.059 0.059 0.000 1.175 3 L HN 0.698 nan 8.230 nan 0.000 0.448 4 R N 1.505 122.035 120.500 0.050 0.000 2.560 4 R HA 0.521 4.860 4.340 -0.001 0.000 0.270 4 R C -0.884 175.453 176.300 0.061 0.000 1.074 4 R CA -0.797 55.332 56.100 0.049 0.000 1.140 4 R CB 0.782 31.108 30.300 0.044 0.000 1.073 4 R HN 0.303 nan 8.270 nan 0.000 0.527 5 L N 2.813 124.069 121.223 0.055 0.000 2.264 5 L HA 0.465 4.804 4.340 -0.001 0.000 0.287 5 L C -2.442 174.458 176.870 0.050 0.000 1.039 5 L CA -2.251 52.626 54.840 0.061 0.000 0.829 5 L CB 0.862 42.953 42.059 0.055 0.000 1.211 5 L HN 0.616 nan 8.230 nan 0.000 0.427 6 P HA 0.239 nan 4.420 nan 0.000 0.271 6 P C -0.999 176.294 177.300 -0.012 0.000 1.233 6 P CA -0.210 62.919 63.100 0.047 0.000 0.789 6 P CB 0.543 32.300 31.700 0.094 0.000 0.951 7 S N -0.075 115.601 115.700 -0.040 0.000 2.617 7 S HA 0.536 5.005 4.470 -0.001 0.000 0.283 7 S C 1.212 175.666 174.600 -0.243 0.000 1.189 7 S CA -0.162 57.956 58.200 -0.138 0.000 1.036 7 S CB 1.399 64.547 63.200 -0.087 0.000 1.014 7 S HN 0.476 nan 8.310 nan 0.000 0.522 8 A N 2.339 124.791 122.820 -0.614 0.000 1.917 8 A HA 0.028 4.348 4.320 -0.001 0.000 0.219 8 A C 2.379 179.850 177.584 -0.189 0.000 1.182 8 A CA 2.060 53.606 52.037 -0.819 0.000 0.633 8 A CB -1.707 16.059 19.000 -2.056 0.000 0.819 8 A HN 1.394 nan 8.150 nan 0.000 0.448 9 A N 0.835 123.537 122.820 -0.197 0.000 1.892 9 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 9 A C 1.980 179.574 177.584 0.018 0.000 1.188 9 A CA 1.998 54.004 52.037 -0.051 0.000 0.631 9 A CB -0.785 18.187 19.000 -0.047 0.000 0.822 9 A HN 0.822 nan 8.150 nan 0.000 0.447 10 E N -0.303 119.909 120.200 0.020 0.000 2.274 10 E HA -0.041 4.308 4.350 -0.001 0.000 0.194 10 E C 1.557 178.220 176.600 0.105 0.000 0.996 10 E CA 0.995 57.425 56.400 0.051 0.000 0.840 10 E CB -0.297 29.430 29.700 0.044 0.000 0.772 10 E HN 0.614 nan 8.360 nan 0.000 0.491 11 L N 1.784 123.111 121.223 0.174 0.000 2.554 11 L HA 0.132 4.472 4.340 -0.001 0.000 0.225 11 L C 1.089 178.091 176.870 0.221 0.000 1.104 11 L CA -0.136 54.867 54.840 0.272 0.000 0.866 11 L CB 0.033 42.279 42.059 0.312 0.000 1.047 11 L HN 0.079 nan 8.230 nan 0.000 0.468 12 S N -0.103 115.693 115.700 0.160 0.000 2.584 12 S HA 0.586 5.055 4.470 -0.001 0.000 0.270 12 S C 0.407 175.060 174.600 0.088 0.000 1.346 12 S CA 0.183 58.419 58.200 0.060 0.000 1.018 12 S CB 1.655 64.933 63.200 0.129 0.000 0.899 12 S HN 0.388 nan 8.310 nan 0.000 0.542 13 G N 0.796 109.633 108.800 0.062 0.000 2.278 13 G HA2 0.109 4.068 3.960 -0.001 0.000 0.265 13 G HA3 0.109 4.068 3.960 -0.001 0.000 0.265 13 G C -1.789 173.152 174.900 0.068 0.000 1.329 13 G CA -1.012 44.104 45.100 0.026 0.000 1.017 13 G HN 0.799 nan 8.290 nan 0.000 0.472 14 Q N -0.325 119.441 119.800 -0.056 0.000 2.303 14 Q HA 0.553 4.892 4.340 -0.001 0.000 0.257 14 Q C -1.232 174.681 176.000 -0.145 0.000 0.941 14 Q CA -0.156 55.623 55.803 -0.040 0.000 0.931 14 Q CB 1.420 30.115 28.738 -0.072 0.000 1.215 14 Q HN 0.452 nan 8.270 nan 0.000 0.437 15 W N 1.394 122.592 121.300 -0.171 0.000 2.902 15 W HA 0.608 5.267 4.660 -0.001 0.000 0.346 15 W C -1.063 175.383 176.519 -0.123 0.000 1.139 15 W CA -0.585 56.656 57.345 -0.173 0.000 1.139 15 W CB 1.324 30.619 29.460 -0.275 0.000 1.439 15 W HN 0.184 nan 8.180 nan 0.000 0.558 16 V N 3.200 123.213 119.914 0.164 0.000 2.531 16 V HA 0.363 4.482 4.120 -0.001 0.000 0.301 16 V C -1.102 175.053 176.094 0.101 0.000 1.034 16 V CA -1.022 61.347 62.300 0.115 0.000 0.865 16 V CB 1.439 33.337 31.823 0.125 0.000 0.995 16 V HN 0.346 nan 8.190 nan 0.000 0.424 17 L N 4.801 126.054 121.223 0.049 0.000 2.255 17 L HA 0.589 4.928 4.340 -0.001 0.000 0.289 17 L C 0.230 177.091 176.870 -0.014 0.000 1.046 17 L CA 0.665 55.512 54.840 0.013 0.000 0.816 17 L CB 1.221 43.270 42.059 -0.017 0.000 1.197 17 L HN 0.665 nan 8.230 nan 0.000 0.427 18 S N 3.672 119.345 115.700 -0.045 0.000 2.429 18 S HA 0.799 5.268 4.470 -0.001 0.000 0.302 18 S C 0.411 174.923 174.600 -0.147 0.000 1.115 18 S CA -0.189 57.849 58.200 -0.270 0.000 1.095 18 S CB 1.356 64.396 63.200 -0.267 0.000 0.987 18 S HN 0.908 nan 8.310 nan 0.000 0.474 19 G N 1.392 110.083 108.800 -0.182 0.000 3.341 19 G HA2 0.579 4.538 3.960 -0.001 0.000 0.177 19 G HA3 0.579 4.538 3.960 -0.001 0.000 0.177 19 G C -0.133 174.726 174.900 -0.068 0.000 1.236 19 G CA -0.395 44.666 45.100 -0.066 0.000 0.888 19 G HN 0.791 nan 8.290 nan 0.000 0.644 20 A N -0.582 122.221 122.820 -0.029 0.000 3.052 20 A HA 0.491 4.810 4.320 -0.001 0.000 0.266 20 A C 0.941 178.522 177.584 -0.005 0.000 1.855 20 A CA 1.151 53.182 52.037 -0.011 0.000 1.473 20 A CB -1.129 17.872 19.000 0.002 0.000 1.038 20 A HN 1.286 nan 8.150 nan 0.000 0.619 21 E N -1.258 118.932 120.200 -0.016 0.000 4.562 21 E HA -0.251 4.098 4.350 -0.001 0.000 0.293 21 E C 0.443 177.082 176.600 0.065 0.000 0.724 21 E CA 2.061 58.486 56.400 0.042 0.000 1.636 21 E CB -1.735 28.004 29.700 0.066 0.000 1.797 21 E HN 0.989 nan 8.360 nan 0.000 0.420 22 Q N -0.259 119.541 119.800 -0.000 0.000 2.443 22 Q HA 0.593 4.932 4.340 -0.001 0.000 0.232 22 Q C -0.073 175.855 176.000 -0.120 0.000 1.026 22 Q CA 0.439 56.270 55.803 0.046 0.000 0.924 22 Q CB 0.434 29.187 28.738 0.025 0.000 1.256 22 Q HN 0.534 nan 8.270 nan 0.000 0.519 23 H N -1.312 117.774 119.070 0.027 0.000 2.856 23 H HA 0.474 5.029 4.556 -0.001 0.000 0.355 23 H C -1.447 173.893 175.328 0.021 0.000 1.079 23 H CA -0.593 55.471 56.048 0.027 0.000 1.240 23 H CB 1.164 30.938 29.762 0.020 0.000 1.701 23 H HN 0.577 nan 8.280 nan 0.000 0.527 24 c N 2.555 121.215 118.600 0.099 0.000 2.379 24 c HA 0.374 4.943 4.570 -0.001 0.000 0.323 24 c C -0.417 173.708 174.090 0.058 0.000 1.262 24 c CA -0.933 55.434 56.329 0.063 0.000 1.581 24 c CB 1.009 43.537 42.510 0.030 0.000 2.221 24 c HN 0.725 nan 8.230 nan 0.000 0.497 25 D N 3.233 123.660 120.400 0.044 0.000 2.249 25 D HA 0.561 5.201 4.640 -0.001 0.000 0.246 25 D C -0.199 176.109 176.300 0.012 0.000 1.114 25 D CA 0.280 54.300 54.000 0.033 0.000 0.854 25 D CB 1.259 42.072 40.800 0.022 0.000 1.132 25 D HN 0.618 nan 8.370 nan 0.000 0.461 26 I N -2.541 118.032 120.570 0.006 0.000 2.785 26 I HA 0.768 4.937 4.170 -0.001 0.000 0.302 26 I C -0.168 175.931 176.117 -0.030 0.000 1.069 26 I CA -1.292 59.986 61.300 -0.035 0.000 1.045 26 I CB 1.868 39.809 38.000 -0.100 0.000 1.236 26 I HN 0.094 nan 8.210 nan 0.000 0.429 27 R N 5.353 125.817 120.500 -0.060 0.000 2.360 27 R HA 0.701 5.041 4.340 -0.001 0.000 0.318 27 R C -1.217 174.981 176.300 -0.170 0.000 0.950 27 R CA -0.562 55.505 56.100 -0.055 0.000 0.837 27 R CB 0.807 31.096 30.300 -0.018 0.000 1.165 27 R HN 0.743 nan 8.270 nan 0.000 0.458 28 L N 4.056 125.076 121.223 -0.339 0.000 2.295 28 L HA 0.283 4.622 4.340 -0.001 0.000 0.288 28 L C -0.310 176.401 176.870 -0.264 0.000 1.079 28 L CA -0.785 53.565 54.840 -0.816 0.000 0.830 28 L CB 0.653 41.637 42.059 -1.793 0.000 1.200 28 L HN 0.686 nan 8.230 nan 0.000 0.438 29 N N 0.854 119.624 118.700 0.118 0.000 2.458 29 N HA 0.247 4.986 4.740 -0.001 0.000 0.271 29 N C 0.998 176.788 175.510 0.466 0.000 1.210 29 N CA -0.255 52.954 53.050 0.266 0.000 0.978 29 N CB 1.463 40.076 38.487 0.210 0.000 1.206 29 N HN 0.463 nan 8.380 nan 0.000 0.536 30 T N -3.450 111.280 114.554 0.292 0.000 3.086 30 T HA 0.121 4.470 4.350 -0.001 0.000 0.250 30 T C 0.164 175.109 174.700 0.408 0.000 1.074 30 T CA -0.275 61.981 62.100 0.261 0.000 0.988 30 T CB -0.050 68.891 68.868 0.122 0.000 0.988 30 T HN 0.243 nan 8.240 nan 0.000 0.530 31 D N 2.084 122.680 120.400 0.327 0.000 2.443 31 D HA 0.185 4.824 4.640 -0.001 0.000 0.239 31 D C -0.019 176.425 176.300 0.240 0.000 1.136 31 D CA 0.004 54.144 54.000 0.233 0.000 0.879 31 D CB 1.530 42.425 40.800 0.159 0.000 1.195 31 D HN 0.070 nan 8.370 nan 0.000 0.443 32 V N 3.462 123.422 119.914 0.077 0.000 2.461 32 V HA -0.001 4.118 4.120 -0.001 0.000 0.275 32 V C 1.170 177.169 176.094 -0.158 0.000 1.047 32 V CA -0.333 61.873 62.300 -0.158 0.000 0.955 32 V CB 1.483 33.202 31.823 -0.173 0.000 0.988 32 V HN 0.409 nan 8.190 nan 0.000 0.471 33 L N 3.824 124.892 121.223 -0.258 0.000 2.189 33 L HA 0.328 4.667 4.340 -0.001 0.000 0.199 33 L C 0.668 177.414 176.870 -0.206 0.000 1.074 33 L CA 1.586 56.325 54.840 -0.168 0.000 0.783 33 L CB 0.061 42.035 42.059 -0.143 0.000 0.955 33 L HN 0.979 nan 8.230 nan 0.000 0.460 34 D N -3.662 116.546 120.400 -0.321 0.000 2.921 34 D HA 0.237 4.877 4.640 -0.001 0.000 0.329 34 D C 1.058 177.133 176.300 -0.376 0.000 1.293 34 D CA 0.026 53.860 54.000 -0.277 0.000 0.964 34 D CB -0.054 40.628 40.800 -0.196 0.000 1.435 34 D HN -0.077 nan 8.370 nan 0.000 0.548 35 G N -1.221 107.415 108.800 -0.273 0.000 2.475 35 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.220 35 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.220 35 G C 1.027 175.713 174.900 -0.356 0.000 1.125 35 G CA 1.822 46.764 45.100 -0.264 0.000 0.755 35 G HN 0.804 nan 8.290 nan 0.000 0.565 36 T N -2.975 111.342 114.554 -0.394 0.000 3.145 36 T HA 0.422 4.771 4.350 -0.001 0.000 0.281 36 T C 0.169 174.511 174.700 -0.597 0.000 1.003 36 T CA -0.030 61.827 62.100 -0.405 0.000 0.901 36 T CB 0.842 69.602 68.868 -0.182 0.000 1.112 36 T HN 0.049 nan 8.240 nan 0.000 0.535 37 T N 1.081 115.130 114.554 -0.841 0.000 2.916 37 T HA 0.555 4.904 4.350 -0.001 0.000 0.305 37 T C -1.255 172.870 174.700 -0.958 0.000 1.119 37 T CA -0.871 60.805 62.100 -0.707 0.000 1.008 37 T CB 1.879 70.556 68.868 -0.319 0.000 1.129 37 T HN 0.246 nan 8.240 nan 0.000 0.480 38 W N 1.042 122.102 121.300 -0.401 0.000 2.758 38 W HA 0.522 5.182 4.660 -0.001 0.000 0.355 38 W C 0.189 176.678 176.519 -0.051 0.000 1.223 38 W CA -0.926 56.254 57.345 -0.276 0.000 1.182 38 W CB 1.208 30.408 29.460 -0.434 0.000 1.464 38 W HN 0.352 nan 8.180 nan 0.000 0.630 39 K N 1.351 121.960 120.400 0.349 0.000 2.098 39 K HA 0.564 4.883 4.320 -0.001 0.000 0.261 39 K C -0.812 176.035 176.600 0.413 0.000 0.987 39 K CA -0.741 55.725 56.287 0.298 0.000 0.916 39 K CB 1.776 34.385 32.500 0.182 0.000 1.039 39 K HN 0.304 nan 8.250 nan 0.000 0.455 40 L N 0.425 121.795 121.223 0.244 0.000 2.408 40 L HA 0.649 4.988 4.340 -0.001 0.000 0.268 40 L C -1.522 175.375 176.870 0.046 0.000 0.986 40 L CA -0.458 54.447 54.840 0.108 0.000 0.820 40 L CB 1.878 43.983 42.059 0.076 0.000 1.303 40 L HN 0.751 nan 8.230 nan 0.000 0.411 41 A N 3.176 125.998 122.820 0.002 0.000 2.342 41 A HA 0.975 5.294 4.320 -0.001 0.000 0.323 41 A C -0.209 177.368 177.584 -0.013 0.000 1.125 41 A CA 0.160 52.201 52.037 0.007 0.000 0.785 41 A CB 1.414 20.423 19.000 0.015 0.000 1.221 41 A HN 1.124 nan 8.150 nan 0.000 0.463 42 G N 0.394 109.192 108.800 -0.003 0.000 2.356 42 G HA2 0.437 4.397 3.960 -0.001 0.000 0.294 42 G HA3 0.437 4.397 3.960 -0.001 0.000 0.294 42 G C -2.006 172.896 174.900 0.004 0.000 1.423 42 G CA -0.649 44.448 45.100 -0.005 0.000 0.806 42 G HN 0.673 nan 8.290 nan 0.000 0.527 43 D N 0.377 120.781 120.400 0.007 0.000 2.336 43 D HA 0.383 5.023 4.640 -0.001 0.000 0.249 43 D C 2.014 178.321 176.300 0.013 0.000 1.213 43 D CA 0.508 54.515 54.000 0.011 0.000 0.870 43 D CB 1.183 41.992 40.800 0.014 0.000 1.076 43 D HN 0.451 nan 8.370 nan 0.000 0.483 44 T N 1.722 116.283 114.554 0.013 0.000 2.720 44 T HA -0.230 4.119 4.350 -0.001 0.000 0.268 44 T C 1.926 176.636 174.700 0.017 0.000 1.037 44 T CA 1.169 63.278 62.100 0.015 0.000 1.144 44 T CB -0.415 68.462 68.868 0.014 0.000 0.864 44 T HN 0.351 nan 8.240 nan 0.000 0.444 45 A N 0.815 123.645 122.820 0.016 0.000 1.873 45 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 45 A C 2.877 180.473 177.584 0.020 0.000 1.193 45 A CA 1.881 53.929 52.037 0.017 0.000 0.629 45 A CB -1.672 17.338 19.000 0.016 0.000 0.826 45 A HN 0.711 nan 8.150 nan 0.000 0.447 46 c N -0.529 118.084 118.600 0.021 0.000 2.413 46 c HA -0.083 4.487 4.570 -0.001 0.000 0.276 46 c C 2.700 176.805 174.090 0.026 0.000 1.236 46 c CA 1.274 57.618 56.329 0.025 0.000 1.735 46 c CB -1.653 40.873 42.510 0.027 0.000 2.031 46 c HN 0.588 nan 8.230 nan 0.000 0.474 47 L N 0.211 121.448 121.223 0.023 0.000 2.083 47 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 47 L C 2.809 179.699 176.870 0.032 0.000 1.083 47 L CA 1.647 56.503 54.840 0.026 0.000 0.752 47 L CB -0.833 41.237 42.059 0.019 0.000 0.899 47 L HN 0.474 nan 8.230 nan 0.000 0.433 48 Q N 0.137 119.953 119.800 0.027 0.000 2.124 48 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 48 Q C 2.185 178.203 176.000 0.030 0.000 0.977 48 Q CA 1.344 57.164 55.803 0.028 0.000 0.850 48 Q CB -0.044 28.707 28.738 0.023 0.000 0.901 48 Q HN 0.480 nan 8.270 nan 0.000 0.429 49 K N 0.307 120.724 120.400 0.028 0.000 2.097 49 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 49 K C 1.847 178.466 176.600 0.032 0.000 1.050 49 K CA 0.938 57.242 56.287 0.027 0.000 0.938 49 K CB 0.075 32.590 32.500 0.025 0.000 0.718 49 K HN 0.189 nan 8.250 nan 0.000 0.442 50 L N 0.347 121.594 121.223 0.039 0.000 2.477 50 L HA 0.169 4.508 4.340 -0.001 0.000 0.220 50 L C 0.715 177.630 176.870 0.076 0.000 1.106 50 L CA 0.103 54.974 54.840 0.052 0.000 0.851 50 L CB 0.168 42.258 42.059 0.051 0.000 0.994 50 L HN 0.051 nan 8.230 nan 0.000 0.462 51 L N -0.496 120.770 121.223 0.071 0.000 2.309 51 L HA 0.353 4.692 4.340 -0.001 0.000 0.261 51 L C -1.570 175.336 176.870 0.060 0.000 1.021 51 L CA -1.592 53.297 54.840 0.082 0.000 0.823 51 L CB 2.204 44.315 42.059 0.085 0.000 1.366 51 L HN -0.304 nan 8.230 nan 0.000 0.423 52 P HA -0.082 nan 4.420 nan 0.000 0.231 52 P C -0.188 177.134 177.300 0.037 0.000 1.158 52 P CA 1.093 64.221 63.100 0.048 0.000 0.763 52 P CB 0.581 32.313 31.700 0.054 0.000 0.805 53 E N -1.955 118.267 120.200 0.037 0.000 2.392 53 E HA 0.498 4.847 4.350 -0.001 0.000 0.281 53 E C -1.646 174.973 176.600 0.031 0.000 1.088 53 E CA -0.837 55.581 56.400 0.030 0.000 0.850 53 E CB 1.161 30.877 29.700 0.027 0.000 1.267 53 E HN -0.153 nan 8.360 nan 0.000 0.438 54 A N 3.759 126.594 122.820 0.026 0.000 2.350 54 A HA 0.463 4.782 4.320 -0.001 0.000 0.293 54 A C -2.192 175.406 177.584 0.024 0.000 1.231 54 A CA -0.999 51.052 52.037 0.024 0.000 0.883 54 A CB -0.101 18.911 19.000 0.020 0.000 1.133 54 A HN 0.287 nan 8.150 nan 0.000 0.533 55 P HA 0.237 nan 4.420 nan 0.000 0.274 55 P C 0.567 177.887 177.300 0.033 0.000 1.237 55 P CA -0.070 63.049 63.100 0.032 0.000 0.793 55 P CB 1.390 33.112 31.700 0.036 0.000 0.977 56 V N -2.628 117.313 119.914 0.044 0.000 3.485 56 V HA 0.523 4.642 4.120 -0.001 0.000 0.280 56 V C 0.522 176.670 176.094 0.090 0.000 1.495 56 V CA 0.681 63.012 62.300 0.052 0.000 1.018 56 V CB 0.203 32.047 31.823 0.035 0.000 0.818 56 V HN 0.675 nan 8.190 nan 0.000 0.436 57 G N -0.193 108.672 108.800 0.108 0.000 2.818 57 G HA2 0.703 4.662 3.960 -0.001 0.000 0.286 57 G HA3 0.703 4.662 3.960 -0.001 0.000 0.286 57 G C -1.577 173.484 174.900 0.268 0.000 1.364 57 G CA -0.375 44.826 45.100 0.168 0.000 0.938 57 G HN 0.763 nan 8.290 nan 0.000 0.490 58 W N -0.475 120.847 121.300 0.037 0.000 2.937 58 W HA 0.794 5.454 4.660 -0.001 0.000 0.360 58 W C -1.386 175.229 176.519 0.159 0.000 1.215 58 W CA -1.199 56.155 57.345 0.015 0.000 1.183 58 W CB 1.128 30.519 29.460 -0.115 0.000 1.458 58 W HN 1.047 nan 8.180 nan 0.000 0.574 59 R N 0.503 121.001 120.500 -0.004 0.000 2.644 59 R HA 0.537 4.876 4.340 -0.001 0.000 0.257 59 R C -3.366 172.937 176.300 0.005 0.000 1.082 59 R CA -1.276 54.720 56.100 -0.173 0.000 0.927 59 R CB 2.056 32.395 30.300 0.066 0.000 1.258 59 R HN 0.036 nan 8.270 nan 0.000 0.459 60 P HA 0.308 nan 4.420 nan 0.000 0.279 60 P C -0.908 176.471 177.300 0.131 0.000 1.252 60 P CA -0.284 62.862 63.100 0.077 0.000 0.811 60 P CB 1.443 33.153 31.700 0.017 0.000 1.035 61 T N -3.261 111.417 114.554 0.206 0.000 2.865 61 T HA 0.478 4.827 4.350 -0.001 0.000 0.294 61 T C -2.251 172.572 174.700 0.206 0.000 1.119 61 T CA -2.182 60.046 62.100 0.214 0.000 1.007 61 T CB 1.412 70.469 68.868 0.314 0.000 1.225 61 T HN 0.108 nan 8.240 nan 0.000 0.515 62 P HA 0.001 nan 4.420 nan 0.000 0.222 62 P C 0.533 177.943 177.300 0.183 0.000 1.147 62 P CA 1.182 64.369 63.100 0.146 0.000 0.790 62 P CB 0.023 31.783 31.700 0.101 0.000 0.780 63 D N -1.820 118.729 120.400 0.249 0.000 2.433 63 D HA 0.239 4.879 4.640 -0.001 0.000 0.211 63 D C 1.095 177.620 176.300 0.376 0.000 1.114 63 D CA -0.067 54.101 54.000 0.280 0.000 0.837 63 D CB 0.511 41.469 40.800 0.264 0.000 0.984 63 D HN 0.177 nan 8.370 nan 0.000 0.505 64 G N -0.157 108.909 108.800 0.443 0.000 2.512 64 G HA2 0.453 4.412 3.960 -0.001 0.000 0.186 64 G HA3 0.453 4.412 3.960 -0.001 0.000 0.186 64 G C -2.102 172.962 174.900 0.273 0.000 1.189 64 G CA -0.618 44.685 45.100 0.339 0.000 0.994 64 G HN 0.187 nan 8.290 nan 0.000 0.506 65 L N 0.197 121.407 121.223 -0.022 0.000 2.513 65 L HA 0.694 5.033 4.340 -0.001 0.000 0.261 65 L C -1.104 175.821 176.870 0.091 0.000 0.945 65 L CA -0.498 54.330 54.840 -0.021 0.000 0.848 65 L CB 2.540 44.344 42.059 -0.425 0.000 1.334 65 L HN 0.618 nan 8.230 nan 0.000 0.407 66 T N 4.885 119.591 114.554 0.254 0.000 2.792 66 T HA 0.518 4.867 4.350 -0.001 0.000 0.280 66 T C -0.432 174.391 174.700 0.206 0.000 0.990 66 T CA -0.380 61.911 62.100 0.320 0.000 0.960 66 T CB 1.193 70.266 68.868 0.341 0.000 0.939 66 T HN 0.311 nan 8.240 nan 0.000 0.439 67 L N 4.205 125.535 121.223 0.178 0.000 2.275 67 L HA 0.541 4.880 4.340 -0.001 0.000 0.288 67 L C 1.064 177.998 176.870 0.107 0.000 1.046 67 L CA -0.625 54.288 54.840 0.121 0.000 0.805 67 L CB 1.082 43.189 42.059 0.079 0.000 1.193 67 L HN 0.765 nan 8.230 nan 0.000 0.426 68 T N -0.180 114.430 114.554 0.093 0.000 2.927 68 T HA 0.496 4.845 4.350 -0.001 0.000 0.286 68 T C -0.240 174.485 174.700 0.042 0.000 1.040 68 T CA -0.859 61.276 62.100 0.059 0.000 1.010 68 T CB 1.862 70.753 68.868 0.038 0.000 1.177 68 T HN 0.514 nan 8.240 nan 0.000 0.546 69 Q N -0.604 119.211 119.800 0.024 0.000 2.185 69 Q HA 0.596 4.936 4.340 -0.001 0.000 0.225 69 Q C 1.728 177.731 176.000 0.006 0.000 0.983 69 Q CA -0.583 55.230 55.803 0.016 0.000 0.950 69 Q CB 0.900 29.644 28.738 0.010 0.000 1.176 69 Q HN 0.872 nan 8.270 nan 0.000 0.510 70 A N 1.155 123.976 122.820 0.002 0.000 1.978 70 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 70 A C 1.167 178.737 177.584 -0.023 0.000 1.170 70 A CA 2.106 54.138 52.037 -0.008 0.000 0.636 70 A CB -0.464 18.533 19.000 -0.005 0.000 0.810 70 A HN 0.825 nan 8.150 nan 0.000 0.448 71 D N -2.264 118.123 120.400 -0.021 0.000 2.325 71 D HA 0.282 4.922 4.640 -0.001 0.000 0.225 71 D C 1.128 177.405 176.300 -0.038 0.000 1.096 71 D CA 0.808 54.789 54.000 -0.031 0.000 0.844 71 D CB -0.557 40.229 40.800 -0.023 0.000 0.925 71 D HN 0.735 nan 8.370 nan 0.000 0.513 72 G N 0.661 109.439 108.800 -0.037 0.000 2.205 72 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.261 72 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.261 72 G C 0.441 175.329 174.900 -0.020 0.000 0.980 72 G CA 0.443 45.518 45.100 -0.042 0.000 0.632 72 G HN 0.735 nan 8.290 nan 0.000 0.533 73 S N 0.417 116.110 115.700 -0.011 0.000 2.562 73 S HA 0.660 5.129 4.470 -0.001 0.000 0.281 73 S C 0.709 175.318 174.600 0.016 0.000 1.333 73 S CA 0.285 58.485 58.200 -0.001 0.000 1.052 73 S CB 1.858 65.058 63.200 -0.001 0.000 0.884 73 S HN 1.888 nan 8.310 nan 0.000 0.506 74 A N 2.634 125.469 122.820 0.025 0.000 2.520 74 A HA 0.399 4.718 4.320 -0.001 0.000 0.245 74 A C 0.922 178.530 177.584 0.040 0.000 1.072 74 A CA -0.639 51.426 52.037 0.047 0.000 0.761 74 A CB -0.094 18.940 19.000 0.056 0.000 1.004 74 A HN 0.889 nan 8.150 nan 0.000 0.499 75 V N 1.859 121.798 119.914 0.042 0.000 2.690 75 V HA 0.433 4.552 4.120 -0.001 0.000 0.240 75 V C 1.074 177.150 176.094 -0.030 0.000 1.078 75 V CA 1.651 63.964 62.300 0.021 0.000 1.102 75 V CB -0.196 31.644 31.823 0.028 0.000 0.800 75 V HN 1.259 nan 8.190 nan 0.000 0.479 76 A N -0.265 122.518 122.820 -0.063 0.000 2.491 76 A HA 0.641 4.961 4.320 -0.001 0.000 0.293 76 A C -1.595 175.928 177.584 -0.102 0.000 1.047 76 A CA -0.342 51.465 52.037 -0.384 0.000 0.735 76 A CB 1.156 19.651 19.000 -0.842 0.000 1.281 76 A HN 0.156 nan 8.150 nan 0.000 0.398 77 F N 2.568 122.403 119.950 -0.192 0.000 2.420 77 F HA 0.818 5.344 4.527 -0.001 0.000 0.342 77 F C -1.498 174.340 175.800 0.063 0.000 1.113 77 F CA -1.253 56.790 58.000 0.072 0.000 1.059 77 F CB 0.846 39.901 39.000 0.091 0.000 1.128 77 F HN 0.394 nan 8.300 nan 0.000 0.475 78 F N 3.994 123.494 119.950 -0.750 0.000 2.375 78 F HA 0.388 4.914 4.527 -0.002 0.000 0.361 78 F C 0.381 175.774 175.800 -0.679 0.000 1.117 78 F CA -0.689 57.036 58.000 -0.457 0.000 1.037 78 F CB 1.268 40.174 39.000 -0.157 0.000 1.192 78 F HN 0.328 nan 8.300 nan 0.000 0.452 79 S N 2.775 118.303 115.700 -0.287 0.000 2.576 79 S HA 0.269 4.738 4.470 -0.001 0.000 0.276 79 S C 0.272 174.864 174.600 -0.013 0.000 1.339 79 S CA -0.692 57.458 58.200 -0.083 0.000 1.039 79 S CB 0.671 63.933 63.200 0.104 0.000 0.902 79 S HN 0.574 nan 8.310 nan 0.000 0.516 80 R N 2.298 122.758 120.500 -0.067 0.000 2.248 80 R HA 0.162 4.501 4.340 -0.001 0.000 0.328 80 R C -0.767 175.402 176.300 -0.218 0.000 1.067 80 R CA -0.224 55.632 56.100 -0.407 0.000 0.924 80 R CB 0.036 30.092 30.300 -0.407 0.000 1.013 80 R HN 0.480 nan 8.270 nan 0.000 0.454 81 N N 4.437 123.003 118.700 -0.223 0.000 2.800 81 N HA 0.205 4.945 4.740 -0.001 0.000 0.240 81 N C -0.368 175.072 175.510 -0.117 0.000 1.096 81 N CA -0.338 52.646 53.050 -0.110 0.000 0.877 81 N CB 0.257 38.713 38.487 -0.051 0.000 1.138 81 N HN 0.841 nan 8.380 nan 0.000 0.509 82 R N 0.563 120.998 120.500 -0.107 0.000 3.835 82 R HA -0.260 4.080 4.340 -0.001 0.000 0.258 82 R C 0.274 176.511 176.300 -0.105 0.000 0.513 82 R CA 2.307 58.359 56.100 -0.080 0.000 1.067 82 R CB -1.370 28.902 30.300 -0.047 0.000 0.903 82 R HN 0.665 nan 8.270 nan 0.000 0.594 83 D N 2.995 123.349 120.400 -0.078 0.000 2.367 83 D HA 0.011 4.650 4.640 -0.001 0.000 0.207 83 D C 0.594 176.870 176.300 -0.041 0.000 1.034 83 D CA 0.541 54.508 54.000 -0.055 0.000 0.861 83 D CB 0.137 40.920 40.800 -0.029 0.000 0.943 83 D HN 0.495 nan 8.370 nan 0.000 0.515 84 R N -1.065 119.390 120.500 -0.076 0.000 2.888 84 R HA 0.555 4.894 4.340 -0.001 0.000 0.264 84 R C -1.525 174.712 176.300 -0.106 0.000 1.045 84 R CA -0.903 55.214 56.100 0.028 0.000 0.962 84 R CB 0.773 31.123 30.300 0.083 0.000 1.210 84 R HN -0.198 nan 8.270 nan 0.000 0.479 85 Y N 0.348 120.742 120.300 0.156 0.000 2.341 85 Y HA 0.309 4.858 4.550 -0.001 0.000 0.338 85 Y C -0.323 175.739 175.900 0.270 0.000 0.965 85 Y CA -0.692 57.505 58.100 0.161 0.000 1.108 85 Y CB 2.069 40.594 38.460 0.107 0.000 1.180 85 Y HN 0.598 nan 8.280 nan 0.000 0.458 86 E N 1.713 122.097 120.200 0.307 0.000 2.266 86 E HA 0.467 4.817 4.350 -0.001 0.000 0.268 86 E C -1.751 174.861 176.600 0.019 0.000 0.879 86 E CA -1.088 55.454 56.400 0.236 0.000 0.762 86 E CB 2.691 32.456 29.700 0.107 0.000 1.199 86 E HN 0.690 nan 8.360 nan 0.000 0.422 87 H N 1.042 119.909 119.070 -0.338 0.000 2.637 87 H HA 0.442 4.997 4.556 -0.001 0.000 0.363 87 H C -1.377 173.778 175.328 -0.287 0.000 1.131 87 H CA -0.692 55.010 56.048 -0.577 0.000 1.183 87 H CB 1.681 30.535 29.762 -1.512 0.000 1.637 87 H HN 0.360 nan 8.280 nan 0.000 0.531 88 K N 4.697 124.606 120.400 -0.817 0.000 2.182 88 K HA 0.347 4.666 4.320 -0.001 0.000 0.262 88 K C -0.364 175.810 176.600 -0.710 0.000 0.957 88 K CA -0.738 55.216 56.287 -0.555 0.000 0.842 88 K CB 1.756 34.085 32.500 -0.284 0.000 1.099 88 K HN 0.468 nan 8.250 nan 0.000 0.438 89 L N 1.750 122.750 121.223 -0.372 0.000 2.482 89 L HA 0.129 4.468 4.340 -0.001 0.000 0.242 89 L C 1.811 178.610 176.870 -0.119 0.000 1.210 89 L CA -0.144 54.581 54.840 -0.191 0.000 0.819 89 L CB 0.398 42.417 42.059 -0.066 0.000 1.203 89 L HN 0.464 nan 8.230 nan 0.000 0.495 90 V N 0.765 120.651 119.914 -0.048 0.000 2.469 90 V HA -0.229 3.890 4.120 -0.001 0.000 0.251 90 V C 1.704 177.778 176.094 -0.033 0.000 1.064 90 V CA 2.365 64.647 62.300 -0.030 0.000 1.066 90 V CB -0.561 31.259 31.823 -0.005 0.000 0.667 90 V HN 1.043 nan 8.190 nan 0.000 0.461 91 D N -1.099 119.281 120.400 -0.033 0.000 2.340 91 D HA 0.189 4.828 4.640 -0.001 0.000 0.220 91 D C 1.488 177.764 176.300 -0.039 0.000 1.039 91 D CA 0.899 54.882 54.000 -0.028 0.000 0.866 91 D CB 0.096 40.885 40.800 -0.018 0.000 0.913 91 D HN 0.657 nan 8.370 nan 0.000 0.523 92 G N -0.188 108.575 108.800 -0.062 0.000 2.175 92 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.244 92 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.244 92 G C 0.283 175.138 174.900 -0.075 0.000 0.982 92 G CA 0.167 45.225 45.100 -0.070 0.000 0.641 92 G HN 0.399 nan 8.290 nan 0.000 0.527 93 S N 0.096 115.755 115.700 -0.069 0.000 2.533 93 S HA 0.451 4.920 4.470 -0.001 0.000 0.282 93 S C 0.739 175.290 174.600 -0.083 0.000 1.304 93 S CA -0.148 58.019 58.200 -0.055 0.000 1.063 93 S CB 1.949 65.129 63.200 -0.032 0.000 0.881 93 S HN 0.614 nan 8.310 nan 0.000 0.493 94 V N 4.898 124.778 119.914 -0.056 0.000 2.607 94 V HA 0.436 4.555 4.120 -0.001 0.000 0.289 94 V C 0.316 176.407 176.094 -0.004 0.000 1.053 94 V CA -0.401 61.868 62.300 -0.053 0.000 0.996 94 V CB 0.987 32.795 31.823 -0.024 0.000 0.995 94 V HN 0.675 nan 8.190 nan 0.000 0.476 95 R N 2.105 122.623 120.500 0.030 0.000 2.575 95 R HA 0.599 4.938 4.340 -0.001 0.000 0.293 95 R C -0.757 175.711 176.300 0.280 0.000 0.983 95 R CA -0.501 55.693 56.100 0.156 0.000 0.887 95 R CB 2.088 32.527 30.300 0.232 0.000 1.184 95 R HN 0.711 nan 8.270 nan 0.000 0.445 96 T N 2.642 117.355 114.554 0.266 0.000 2.856 96 T HA 0.501 4.850 4.350 -0.001 0.000 0.283 96 T C -0.879 173.968 174.700 0.246 0.000 1.008 96 T CA -0.572 61.696 62.100 0.280 0.000 0.997 96 T CB 1.503 70.465 68.868 0.157 0.000 0.992 96 T HN 0.119 nan 8.240 nan 0.000 0.454 97 L N 3.026 124.395 121.223 0.242 0.000 2.343 97 L HA 0.742 5.081 4.340 -0.001 0.000 0.278 97 L C -0.362 176.731 176.870 0.372 0.000 0.996 97 L CA -0.446 54.456 54.840 0.103 0.000 0.831 97 L CB 0.481 42.305 42.059 -0.392 0.000 1.232 97 L HN 0.810 nan 8.230 nan 0.000 0.413 98 K N 3.743 124.348 120.400 0.341 0.000 2.427 98 K HA 0.571 4.891 4.320 -0.001 0.000 0.252 98 K C -0.695 175.849 176.600 -0.093 0.000 0.931 98 K CA -0.804 55.601 56.287 0.197 0.000 0.793 98 K CB 1.594 34.149 32.500 0.092 0.000 1.211 98 K HN 0.572 nan 8.250 nan 0.000 0.426 99 K N 2.324 122.305 120.400 -0.698 0.000 2.339 99 K HA 0.111 4.431 4.320 -0.001 0.000 0.286 99 K C 0.155 176.418 176.600 -0.562 0.000 1.050 99 K CA -0.139 55.396 56.287 -1.253 0.000 0.956 99 K CB 0.632 32.179 32.500 -1.588 0.000 0.990 99 K HN 0.667 nan 8.250 nan 0.000 0.475 100 K N 0.000 120.141 120.400 -0.431 0.000 2.780 100 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 100 K CA 0.000 56.147 56.287 -0.233 0.000 0.838 100 K CB 0.000 32.410 32.500 -0.150 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543