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 2j72_1_A DATA FIRST_RESID 6 DATA SEQUENCE TETTIVVHYH RYDGKYDGWN LWIWPVEPVS QEGKAYQFTG EDDFGKVAVV DATA SEQUENCE KLPMDLTKVG IIVRLNEWQA KDVAKDRFIE IKDGKAEVWI LQGVEEIFYE DATA SEQUENCE KP 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.695 174.700 -0.008 0.000 1.109 6 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 6 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 7 E N 0.576 120.768 120.200 -0.013 0.000 2.429 7 E HA 0.702 5.053 4.350 0.000 0.000 0.276 7 E C -1.582 175.001 176.600 -0.027 0.000 0.953 7 E CA -1.058 55.330 56.400 -0.019 0.000 0.787 7 E CB 1.893 31.582 29.700 -0.020 0.000 1.307 7 E HN -0.011 nan 8.360 nan 0.000 0.458 8 T N 1.176 115.706 114.554 -0.041 0.000 2.824 8 T HA 0.453 4.803 4.350 0.000 0.000 0.282 8 T C -0.956 173.698 174.700 -0.076 0.000 0.993 8 T CA -0.574 61.493 62.100 -0.054 0.000 0.967 8 T CB 1.658 70.489 68.868 -0.062 0.000 0.960 8 T HN 0.450 nan 8.240 nan 0.000 0.441 9 T N 3.900 118.410 114.554 -0.073 0.000 2.792 9 T HA 0.625 4.976 4.350 0.000 0.000 0.280 9 T C -0.346 174.290 174.700 -0.107 0.000 0.990 9 T CA -0.463 61.583 62.100 -0.090 0.000 0.960 9 T CB 0.378 69.209 68.868 -0.063 0.000 0.939 9 T HN 0.421 nan 8.240 nan 0.000 0.439 10 I N 3.061 123.539 120.570 -0.153 0.000 2.447 10 I HA 0.411 4.581 4.170 0.000 0.000 0.287 10 I C -0.554 175.445 176.117 -0.198 0.000 1.023 10 I CA -1.128 60.070 61.300 -0.169 0.000 1.083 10 I CB 2.053 39.931 38.000 -0.204 0.000 1.245 10 I HN 0.255 nan 8.210 nan 0.000 0.434 11 V N 7.179 126.968 119.914 -0.208 0.000 2.364 11 V HA 0.333 4.454 4.120 0.000 0.000 0.272 11 V C 0.026 175.890 176.094 -0.384 0.000 1.036 11 V CA -0.595 61.531 62.300 -0.291 0.000 0.880 11 V CB 1.658 33.309 31.823 -0.287 0.000 0.991 11 V HN 0.403 nan 8.190 nan 0.000 0.460 12 V N 5.421 125.127 119.914 -0.346 0.000 2.384 12 V HA 0.427 4.547 4.120 0.000 0.000 0.287 12 V C -0.214 175.736 176.094 -0.239 0.000 1.020 12 V CA -0.671 61.483 62.300 -0.244 0.000 0.850 12 V CB 1.252 33.023 31.823 -0.087 0.000 0.987 12 V HN 0.797 nan 8.190 nan 0.000 0.436 13 H N 4.504 123.467 119.070 -0.180 0.000 2.467 13 H HA 0.418 4.975 4.556 0.001 0.000 0.326 13 H C -1.443 174.152 175.328 0.445 0.000 1.094 13 H CA -0.289 55.757 56.048 -0.003 0.000 1.253 13 H CB 1.985 31.416 29.762 -0.552 0.000 1.439 13 H HN 0.646 nan 8.280 nan 0.000 0.479 14 Y N 2.630 123.182 120.300 0.420 0.000 2.386 14 Y HA 0.229 4.779 4.550 0.000 0.000 0.334 14 Y C -1.300 174.704 175.900 0.173 0.000 1.002 14 Y CA -0.957 57.332 58.100 0.316 0.000 1.068 14 Y CB 1.098 39.639 38.460 0.135 0.000 1.203 14 Y HN 0.690 nan 8.280 nan 0.000 0.443 15 H N 5.215 124.025 119.070 -0.434 0.000 2.547 15 H HA 0.631 5.187 4.556 0.000 0.000 0.342 15 H C -1.180 173.691 175.328 -0.761 0.000 1.048 15 H CA -0.710 54.943 56.048 -0.658 0.000 1.204 15 H CB 0.963 30.043 29.762 -1.137 0.000 1.493 15 H HN 0.734 nan 8.280 nan 0.000 0.511 16 R N 4.353 124.025 120.500 -1.380 0.000 2.387 16 R HA 0.095 4.436 4.340 0.000 0.000 0.314 16 R C 0.091 175.702 176.300 -1.149 0.000 0.958 16 R CA -0.701 54.624 56.100 -1.291 0.000 0.846 16 R CB 0.873 30.254 30.300 -1.532 0.000 1.147 16 R HN 0.780 nan 8.270 nan 0.000 0.447 17 Y N 0.701 120.639 120.300 -0.603 0.000 2.421 17 Y HA -0.083 4.467 4.550 0.001 0.000 0.292 17 Y C 1.182 176.910 175.900 -0.287 0.000 1.136 17 Y CA 0.976 58.888 58.100 -0.314 0.000 1.255 17 Y CB -0.215 38.177 38.460 -0.113 0.000 0.991 17 Y HN 0.529 nan 8.280 nan 0.000 0.552 18 D N -0.327 119.681 120.400 -0.652 0.000 2.349 18 D HA 0.094 4.734 4.640 0.000 0.000 0.215 18 D C 1.879 177.992 176.300 -0.312 0.000 1.016 18 D CA 0.568 54.345 54.000 -0.370 0.000 0.870 18 D CB -0.439 40.119 40.800 -0.402 0.000 0.917 18 D HN 0.491 nan 8.370 nan 0.000 0.524 19 G N 0.415 108.941 108.800 -0.457 0.000 2.153 19 G HA2 -0.344 3.616 3.960 0.000 0.000 0.252 19 G HA3 -0.344 3.616 3.960 0.000 0.000 0.252 19 G C 0.100 174.843 174.900 -0.261 0.000 0.994 19 G CA 0.313 45.225 45.100 -0.313 0.000 0.698 19 G HN 0.466 nan 8.290 nan 0.000 0.521 20 K N -0.041 120.110 120.400 -0.415 0.000 2.432 20 K HA 0.475 4.796 4.320 0.000 0.000 0.226 20 K C 0.169 176.725 176.600 -0.074 0.000 1.057 20 K CA -0.668 55.532 56.287 -0.145 0.000 1.034 20 K CB 0.388 32.842 32.500 -0.076 0.000 1.561 20 K HN 0.313 nan 8.250 nan 0.000 0.492 21 Y N -0.011 120.351 120.300 0.103 0.000 2.482 21 Y HA 0.034 4.585 4.550 0.001 0.000 0.270 21 Y C 0.288 176.411 175.900 0.373 0.000 1.152 21 Y CA -0.394 57.852 58.100 0.244 0.000 1.292 21 Y CB 0.341 38.833 38.460 0.054 0.000 1.070 21 Y HN 0.374 nan 8.280 nan 0.000 0.528 22 D N 0.176 120.784 120.400 0.346 0.000 2.450 22 D HA 0.225 4.865 4.640 0.000 0.000 0.247 22 D C 1.392 177.748 176.300 0.094 0.000 1.162 22 D CA 1.575 55.693 54.000 0.196 0.000 0.879 22 D CB 0.914 41.778 40.800 0.107 0.000 1.163 22 D HN 0.464 nan 8.370 nan 0.000 0.472 23 G N 2.013 110.849 108.800 0.060 0.000 2.267 23 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 23 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 23 G C 0.084 174.922 174.900 -0.102 0.000 0.998 23 G CA -0.130 44.918 45.100 -0.086 0.000 0.620 23 G HN 0.489 nan 8.290 nan 0.000 0.529 24 W N 3.179 124.585 121.300 0.177 0.000 2.251 24 W HA 0.523 5.183 4.660 -0.000 0.000 0.327 24 W C 0.878 177.537 176.519 0.234 0.000 1.361 24 W CA 0.481 57.963 57.345 0.228 0.000 1.234 24 W CB 0.433 30.129 29.460 0.393 0.000 1.212 24 W HN 0.538 nan 8.180 nan 0.000 0.557 25 N N 1.991 120.840 118.700 0.249 0.000 2.934 25 N HA 0.564 5.304 4.740 0.000 0.000 0.253 25 N C -2.011 173.453 175.510 -0.078 0.000 1.466 25 N CA -0.941 52.070 53.050 -0.066 0.000 0.858 25 N CB 1.317 39.745 38.487 -0.098 0.000 1.459 25 N HN 0.345 nan 8.380 nan 0.000 0.532 26 L N 0.192 121.332 121.223 -0.139 0.000 2.333 26 L HA 0.459 4.799 4.340 0.000 0.000 0.280 26 L C -0.782 176.197 176.870 0.182 0.000 1.004 26 L CA -0.752 54.080 54.840 -0.013 0.000 0.820 26 L CB 2.282 44.259 42.059 -0.138 0.000 1.247 26 L HN 0.492 nan 8.230 nan 0.000 0.416 27 W N 6.487 127.830 121.300 0.073 0.000 2.291 27 W HA 0.592 5.253 4.660 0.001 0.000 0.312 27 W C -1.543 175.199 176.519 0.372 0.000 1.061 27 W CA -0.486 56.985 57.345 0.211 0.000 1.296 27 W CB 1.186 30.809 29.460 0.272 0.000 1.223 27 W HN 0.402 nan 8.180 nan 0.000 0.421 28 I N 7.482 128.081 120.570 0.049 0.000 2.498 28 I HA 0.391 4.561 4.170 0.000 0.000 0.290 28 I C -1.047 175.105 176.117 0.058 0.000 1.032 28 I CA -0.690 60.624 61.300 0.024 0.000 1.073 28 I CB 1.521 39.411 38.000 -0.183 0.000 1.251 28 I HN 0.417 nan 8.210 nan 0.000 0.426 29 W N 6.628 127.866 121.300 -0.104 0.000 2.915 29 W HA 0.704 5.364 4.660 -0.000 0.000 0.337 29 W C -3.196 173.333 176.519 0.016 0.000 1.102 29 W CA -2.548 54.764 57.345 -0.055 0.000 1.224 29 W CB 0.311 29.788 29.460 0.029 0.000 1.416 29 W HN 0.063 nan 8.180 nan 0.000 0.503 30 P HA 0.030 nan 4.420 nan 0.000 0.268 30 P C 0.254 177.634 177.300 0.134 0.000 1.205 30 P CA -0.041 63.096 63.100 0.062 0.000 0.771 30 P CB 1.708 33.453 31.700 0.075 0.000 0.858 31 V N 1.426 121.369 119.914 0.048 0.000 3.159 31 V HA 0.192 4.313 4.120 0.000 0.000 0.234 31 V C 0.609 176.734 176.094 0.051 0.000 1.313 31 V CA 0.757 63.118 62.300 0.101 0.000 1.271 31 V CB 0.028 31.891 31.823 0.065 0.000 1.053 31 V HN 0.500 nan 8.190 nan 0.000 0.476 32 E N 0.990 121.196 120.200 0.010 0.000 2.317 32 E HA 0.350 4.700 4.350 0.000 0.000 0.270 32 E C -2.325 174.274 176.600 -0.001 0.000 0.885 32 E CA -1.932 54.469 56.400 0.002 0.000 0.760 32 E CB 2.912 32.599 29.700 -0.021 0.000 1.227 32 E HN 0.012 nan 8.360 nan 0.000 0.434 33 P HA 0.008 nan 4.420 nan 0.000 0.245 33 P C 0.099 177.410 177.300 0.019 0.000 1.212 33 P CA 0.408 63.512 63.100 0.006 0.000 0.774 33 P CB 0.039 31.741 31.700 0.004 0.000 0.999 34 V N -3.834 116.098 119.914 0.030 0.000 2.823 34 V HA 0.708 4.828 4.120 0.000 0.000 0.312 34 V C -0.456 175.686 176.094 0.080 0.000 1.072 34 V CA -1.182 61.147 62.300 0.048 0.000 0.937 34 V CB 1.847 33.696 31.823 0.043 0.000 1.013 34 V HN -0.110 nan 8.190 nan 0.000 0.430 35 S N 2.956 118.718 115.700 0.103 0.000 2.433 35 S HA 0.654 5.124 4.470 0.000 0.000 0.310 35 S C -0.552 174.140 174.600 0.154 0.000 1.097 35 S CA -0.467 57.835 58.200 0.169 0.000 1.103 35 S CB 0.568 63.873 63.200 0.175 0.000 0.992 35 S HN 0.914 nan 8.310 nan 0.000 0.469 36 Q N 1.965 121.882 119.800 0.195 0.000 2.456 36 Q HA 0.345 4.685 4.340 0.000 0.000 0.283 36 Q C -1.275 174.830 176.000 0.176 0.000 1.084 36 Q CA -1.033 54.857 55.803 0.146 0.000 0.801 36 Q CB 1.644 30.448 28.738 0.109 0.000 1.434 36 Q HN 0.732 nan 8.270 nan 0.000 0.419 37 E N 0.419 120.692 120.200 0.122 0.000 2.415 37 E HA 0.208 4.558 4.350 0.000 0.000 0.262 37 E C -0.172 176.497 176.600 0.115 0.000 1.038 37 E CA 0.471 56.950 56.400 0.131 0.000 0.921 37 E CB 0.560 30.337 29.700 0.128 0.000 0.950 37 E HN 0.676 nan 8.360 nan 0.000 0.438 38 G N 2.960 111.816 108.800 0.093 0.000 2.563 38 G HA2 0.441 4.402 3.960 0.000 0.000 0.283 38 G HA3 0.441 4.402 3.960 0.000 0.000 0.283 38 G C -0.734 173.679 174.900 -0.812 0.000 1.309 38 G CA -0.505 44.386 45.100 -0.347 0.000 1.022 38 G HN 0.498 nan 8.290 nan 0.000 0.501 39 K N -1.300 118.407 120.400 -1.154 0.000 2.533 39 K HA 0.589 4.910 4.320 0.000 0.000 0.272 39 K C -0.894 175.114 176.600 -0.986 0.000 0.985 39 K CA -0.802 54.898 56.287 -0.978 0.000 0.876 39 K CB 2.527 34.669 32.500 -0.598 0.000 1.452 39 K HN 0.615 nan 8.250 nan 0.000 0.439 40 A N 1.502 123.961 122.820 -0.602 0.000 2.309 40 A HA 0.615 4.935 4.320 0.000 0.000 0.298 40 A C -1.404 175.799 177.584 -0.635 0.000 1.165 40 A CA -0.232 51.634 52.037 -0.286 0.000 0.821 40 A CB 0.027 18.995 19.000 -0.055 0.000 1.102 40 A HN 0.577 nan 8.150 nan 0.000 0.500 41 Y N 1.137 121.335 120.300 -0.169 0.000 2.409 41 Y HA 0.431 4.981 4.550 -0.000 0.000 0.343 41 Y C 0.303 176.039 175.900 -0.273 0.000 0.973 41 Y CA -0.784 57.194 58.100 -0.203 0.000 1.064 41 Y CB 1.819 40.147 38.460 -0.220 0.000 1.207 41 Y HN 0.573 nan 8.280 nan 0.000 0.452 42 Q N 1.886 121.618 119.800 -0.113 0.000 2.214 42 Q HA 0.348 4.689 4.340 0.000 0.000 0.251 42 Q C -0.987 174.891 176.000 -0.204 0.000 0.936 42 Q CA -0.859 54.846 55.803 -0.164 0.000 0.894 42 Q CB 1.379 30.084 28.738 -0.054 0.000 1.252 42 Q HN 0.549 nan 8.270 nan 0.000 0.448 43 F N 1.015 120.994 119.950 0.049 0.000 2.529 43 F HA 0.026 4.553 4.527 0.000 0.000 0.365 43 F C 1.687 177.492 175.800 0.008 0.000 1.102 43 F CA 0.415 58.431 58.000 0.026 0.000 1.271 43 F CB 0.498 39.522 39.000 0.040 0.000 1.120 43 F HN 0.536 nan 8.300 nan 0.000 0.579 44 T N -1.333 113.325 114.554 0.173 0.000 2.985 44 T HA 0.567 4.917 4.350 0.000 0.000 0.254 44 T C 0.612 175.351 174.700 0.066 0.000 1.021 44 T CA 0.254 62.404 62.100 0.083 0.000 0.957 44 T CB 0.092 68.983 68.868 0.039 0.000 1.047 44 T HN 0.778 nan 8.240 nan 0.000 0.511 45 G N 0.360 109.205 108.800 0.076 0.000 2.634 45 G HA2 0.625 4.585 3.960 0.000 0.000 0.309 45 G HA3 0.625 4.585 3.960 0.000 0.000 0.309 45 G C -2.267 172.637 174.900 0.007 0.000 1.299 45 G CA -0.998 44.123 45.100 0.035 0.000 0.798 45 G HN 0.328 nan 8.290 nan 0.000 0.490 46 E N -0.342 119.859 120.200 0.003 0.000 2.392 46 E HA 0.542 4.892 4.350 0.000 0.000 0.279 46 E C -1.696 174.932 176.600 0.046 0.000 0.964 46 E CA -0.914 55.475 56.400 -0.017 0.000 0.777 46 E CB 2.841 32.508 29.700 -0.056 0.000 1.249 46 E HN 0.645 nan 8.360 nan 0.000 0.449 47 D N -0.356 120.098 120.400 0.089 0.000 2.895 47 D HA 0.069 4.709 4.640 0.000 0.000 0.320 47 D C 0.162 176.544 176.300 0.137 0.000 1.249 47 D CA -0.522 53.556 54.000 0.130 0.000 0.997 47 D CB -0.242 40.679 40.800 0.201 0.000 1.430 47 D HN 0.410 nan 8.370 nan 0.000 0.558 48 D N -0.908 119.582 120.400 0.149 0.000 2.350 48 D HA -0.098 4.542 4.640 0.000 0.000 0.216 48 D C 1.179 177.585 176.300 0.176 0.000 0.968 48 D CA 0.482 54.557 54.000 0.125 0.000 0.894 48 D CB -0.396 40.456 40.800 0.087 0.000 0.909 48 D HN 0.292 nan 8.370 nan 0.000 0.520 49 F N 0.616 120.615 119.950 0.081 0.000 2.582 49 F HA 0.389 4.916 4.527 -0.000 0.000 0.290 49 F C 1.188 177.110 175.800 0.203 0.000 1.115 49 F CA 0.973 59.030 58.000 0.096 0.000 1.445 49 F CB 0.859 39.964 39.000 0.174 0.000 1.126 49 F HN 0.176 nan 8.300 nan 0.000 0.574 50 G N 0.318 109.232 108.800 0.190 0.000 2.373 50 G HA2 0.089 4.049 3.960 0.000 0.000 0.250 50 G HA3 0.089 4.049 3.960 0.000 0.000 0.250 50 G C -1.410 173.409 174.900 -0.135 0.000 1.304 50 G CA -1.033 44.049 45.100 -0.031 0.000 0.948 50 G HN -0.073 nan 8.290 nan 0.000 0.474 51 K N -0.192 119.947 120.400 -0.435 0.000 2.258 51 K HA 0.639 4.960 4.320 0.000 0.000 0.264 51 K C -0.119 176.400 176.600 -0.136 0.000 1.007 51 K CA -0.263 55.740 56.287 -0.473 0.000 0.941 51 K CB 1.426 33.239 32.500 -1.145 0.000 0.966 51 K HN 0.547 nan 8.250 nan 0.000 0.480 52 V N 0.811 120.726 119.914 0.001 0.000 2.588 52 V HA 0.582 4.702 4.120 0.000 0.000 0.304 52 V C -0.583 175.657 176.094 0.242 0.000 1.042 52 V CA -1.145 61.184 62.300 0.050 0.000 0.877 52 V CB 1.809 33.601 31.823 -0.052 0.000 0.996 52 V HN 0.823 nan 8.190 nan 0.000 0.425 53 A N 3.990 126.914 122.820 0.173 0.000 2.343 53 A HA 0.850 5.170 4.320 0.000 0.000 0.316 53 A C -0.917 176.606 177.584 -0.100 0.000 1.104 53 A CA -0.563 51.497 52.037 0.039 0.000 0.768 53 A CB 1.685 20.619 19.000 -0.111 0.000 1.213 53 A HN 0.688 nan 8.150 nan 0.000 0.456 54 V N 3.599 123.463 119.914 -0.085 0.000 2.311 54 V HA 0.337 4.457 4.120 0.000 0.000 0.275 54 V C -0.287 175.740 176.094 -0.113 0.000 1.022 54 V CA -0.392 61.843 62.300 -0.108 0.000 0.830 54 V CB 1.092 32.872 31.823 -0.072 0.000 1.012 54 V HN 0.619 nan 8.190 nan 0.000 0.452 55 V N 6.149 125.949 119.914 -0.189 0.000 2.398 55 V HA 0.476 4.596 4.120 0.000 0.000 0.286 55 V C 0.057 176.010 176.094 -0.235 0.000 1.026 55 V CA -0.787 61.334 62.300 -0.298 0.000 0.868 55 V CB 1.663 33.155 31.823 -0.552 0.000 0.982 55 V HN 0.760 nan 8.190 nan 0.000 0.443 56 K N 6.076 126.384 120.400 -0.153 0.000 2.413 56 K HA 0.620 4.941 4.320 0.000 0.000 0.257 56 K C -1.432 175.135 176.600 -0.056 0.000 0.946 56 K CA -0.598 55.636 56.287 -0.087 0.000 0.823 56 K CB 2.314 34.794 32.500 -0.032 0.000 1.109 56 K HN 0.452 nan 8.250 nan 0.000 0.427 57 L N 4.551 125.727 121.223 -0.079 0.000 2.322 57 L HA 0.367 4.707 4.340 0.000 0.000 0.281 57 L C -1.858 175.000 176.870 -0.021 0.000 1.014 57 L CA -1.900 52.915 54.840 -0.042 0.000 0.815 57 L CB 1.970 43.980 42.059 -0.081 0.000 1.247 57 L HN 0.371 nan 8.230 nan 0.000 0.421 58 P HA 0.234 nan 4.420 nan 0.000 0.228 58 P C -0.499 176.800 177.300 -0.001 0.000 1.764 58 P CA 0.113 63.213 63.100 0.000 0.000 0.929 58 P CB 0.478 32.183 31.700 0.008 0.000 1.675 59 M N -0.461 119.135 119.600 -0.007 0.000 2.622 59 M HA 0.285 4.766 4.480 0.000 0.000 0.276 59 M C -1.080 175.213 176.300 -0.012 0.000 1.265 59 M CA -0.736 54.562 55.300 -0.005 0.000 0.850 59 M CB 2.579 35.180 32.600 0.000 0.000 1.720 59 M HN -0.299 nan 8.290 nan 0.000 0.465 60 D N 2.274 122.668 120.400 -0.009 0.000 2.316 60 D HA 0.534 5.175 4.640 0.000 0.000 0.245 60 D C -1.604 174.689 176.300 -0.012 0.000 1.171 60 D CA 0.219 54.212 54.000 -0.012 0.000 0.856 60 D CB 0.409 41.204 40.800 -0.008 0.000 1.090 60 D HN 0.373 nan 8.370 nan 0.000 0.476 61 L N 2.590 123.802 121.223 -0.018 0.000 2.362 61 L HA 0.406 4.747 4.340 0.000 0.000 0.271 61 L C 1.491 178.349 176.870 -0.019 0.000 1.002 61 L CA -0.621 54.207 54.840 -0.020 0.000 0.818 61 L CB 2.241 44.281 42.059 -0.032 0.000 1.298 61 L HN 0.442 nan 8.230 nan 0.000 0.420 62 T N -2.429 112.115 114.554 -0.016 0.000 2.990 62 T HA 0.189 4.539 4.350 0.000 0.000 0.250 62 T C 0.395 175.087 174.700 -0.014 0.000 1.041 62 T CA 0.038 62.130 62.100 -0.014 0.000 1.010 62 T CB 0.375 69.234 68.868 -0.016 0.000 1.003 62 T HN 0.426 nan 8.240 nan 0.000 0.499 63 K N 1.179 121.567 120.400 -0.021 0.000 2.525 63 K HA 0.554 4.874 4.320 0.000 0.000 0.254 63 K C -1.609 174.963 176.600 -0.047 0.000 0.934 63 K CA -0.798 55.477 56.287 -0.019 0.000 0.802 63 K CB 2.798 35.279 32.500 -0.032 0.000 1.295 63 K HN 0.143 nan 8.250 nan 0.000 0.433 64 V N -0.472 119.395 119.914 -0.079 0.000 3.001 64 V HA 0.867 4.988 4.120 0.000 0.000 0.314 64 V C 0.015 175.890 176.094 -0.365 0.000 1.099 64 V CA -0.724 61.438 62.300 -0.230 0.000 0.989 64 V CB 1.649 33.319 31.823 -0.255 0.000 1.040 64 V HN 0.779 nan 8.190 nan 0.000 0.434 65 G N 1.144 109.319 108.800 -1.041 0.000 2.425 65 G HA2 0.720 4.680 3.960 0.000 0.000 0.302 65 G HA3 0.720 4.680 3.960 0.000 0.000 0.302 65 G C -1.096 172.992 174.900 -1.353 0.000 1.159 65 G CA -0.650 43.348 45.100 -1.837 0.000 0.865 65 G HN 1.249 nan 8.290 nan 0.000 0.515 66 I N 0.375 120.462 120.570 -0.805 0.000 2.692 66 I HA 0.600 4.770 4.170 0.000 0.000 0.293 66 I C -1.405 174.786 176.117 0.122 0.000 1.200 66 I CA -1.118 60.075 61.300 -0.179 0.000 1.036 66 I CB 1.923 39.823 38.000 -0.166 0.000 1.258 66 I HN 0.356 nan 8.210 nan 0.000 0.421 67 I N 7.355 128.165 120.570 0.399 0.000 2.533 67 I HA 0.357 4.527 4.170 0.000 0.000 0.290 67 I C -0.722 175.573 176.117 0.297 0.000 1.056 67 I CA -0.992 60.540 61.300 0.386 0.000 1.057 67 I CB 2.124 40.469 38.000 0.575 0.000 1.240 67 I HN 0.166 nan 8.210 nan 0.000 0.423 68 V N 6.752 126.785 119.914 0.199 0.000 2.408 68 V HA 0.399 4.520 4.120 0.000 0.000 0.267 68 V C 0.207 176.519 176.094 0.363 0.000 1.047 68 V CA -0.298 62.090 62.300 0.148 0.000 0.937 68 V CB 0.563 32.341 31.823 -0.076 0.000 0.999 68 V HN 0.808 nan 8.190 nan 0.000 0.472 69 R N 4.316 125.014 120.500 0.331 0.000 2.795 69 R HA 0.808 5.149 4.340 0.000 0.000 0.275 69 R C -1.440 174.808 176.300 -0.088 0.000 0.981 69 R CA -1.065 55.147 56.100 0.186 0.000 0.917 69 R CB 1.826 31.995 30.300 -0.219 0.000 1.202 69 R HN 0.470 nan 8.270 nan 0.000 0.469 70 L N 3.466 124.366 121.223 -0.538 0.000 2.257 70 L HA 0.368 4.708 4.340 0.000 0.000 0.290 70 L C -0.373 176.193 176.870 -0.507 0.000 1.044 70 L CA 0.259 54.517 54.840 -0.971 0.000 0.810 70 L CB 0.381 41.594 42.059 -1.411 0.000 1.193 70 L HN 0.920 nan 8.230 nan 0.000 0.425 71 N N 3.103 121.562 118.700 -0.402 0.000 1.202 71 N HA -0.289 4.451 4.740 0.000 0.000 0.108 71 N C -0.445 174.859 175.510 -0.342 0.000 0.816 71 N CA 1.537 54.414 53.050 -0.288 0.000 0.848 71 N CB -0.364 37.984 38.487 -0.231 0.000 0.972 71 N HN 0.741 nan 8.380 nan 0.000 0.645 72 E N 1.262 121.297 120.200 -0.274 0.000 1.892 72 E HA 0.108 4.458 4.350 0.000 0.000 0.271 72 E C -0.320 176.156 176.600 -0.207 0.000 1.146 72 E CA -0.106 56.092 56.400 -0.337 0.000 1.096 72 E CB -0.798 28.802 29.700 -0.167 0.000 1.155 72 E HN 0.511 nan 8.360 nan 0.000 0.458 73 W N 0.851 122.048 121.300 -0.172 0.000 4.849 73 W HA -0.306 4.354 4.660 0.001 0.000 0.358 73 W C 1.171 177.605 176.519 -0.141 0.000 1.331 73 W CA -0.039 57.203 57.345 -0.172 0.000 0.844 73 W CB -2.051 27.285 29.460 -0.207 0.000 2.434 73 W HN 0.546 nan 8.180 nan 0.000 1.458 74 Q N -0.212 119.579 119.800 -0.014 0.000 2.170 74 Q HA 0.121 4.461 4.340 0.000 0.000 0.203 74 Q C 1.202 177.192 176.000 -0.017 0.000 0.976 74 Q CA 1.422 57.197 55.803 -0.047 0.000 0.858 74 Q CB 0.022 28.680 28.738 -0.134 0.000 0.907 74 Q HN 0.388 nan 8.270 nan 0.000 0.433 75 A N 0.108 122.924 122.820 -0.006 0.000 2.601 75 A HA 0.574 4.894 4.320 0.000 0.000 0.291 75 A C -1.597 176.122 177.584 0.225 0.000 1.075 75 A CA -0.828 51.270 52.037 0.101 0.000 0.671 75 A CB 1.400 20.470 19.000 0.116 0.000 1.277 75 A HN -0.013 nan 8.150 nan 0.000 0.417 76 K N 0.950 121.539 120.400 0.315 0.000 2.397 76 K HA 0.432 4.752 4.320 0.000 0.000 0.253 76 K C -1.739 175.081 176.600 0.367 0.000 0.932 76 K CA -0.670 55.844 56.287 0.379 0.000 0.795 76 K CB 2.256 34.922 32.500 0.278 0.000 1.159 76 K HN 0.671 nan 8.250 nan 0.000 0.424 77 D N 2.799 123.416 120.400 0.363 0.000 2.441 77 D HA 0.162 4.802 4.640 0.000 0.000 0.221 77 D C -0.499 175.882 176.300 0.135 0.000 1.156 77 D CA -0.292 53.794 54.000 0.143 0.000 0.896 77 D CB 0.251 40.953 40.800 -0.163 0.000 1.028 77 D HN 0.309 nan 8.370 nan 0.000 0.509 78 V N 2.643 122.636 119.914 0.130 0.000 3.434 78 V HA -0.140 3.981 4.120 0.000 0.000 0.459 78 V C 0.515 176.686 176.094 0.127 0.000 0.681 78 V CA 0.278 62.648 62.300 0.117 0.000 1.967 78 V CB -1.899 29.987 31.823 0.105 0.000 2.417 78 V HN 0.779 nan 8.190 nan 0.000 0.495 79 A N 5.682 128.570 122.820 0.113 0.000 3.135 79 A HA 0.571 4.891 4.320 0.000 0.000 0.253 79 A C 0.536 178.164 177.584 0.073 0.000 1.638 79 A CA 0.622 52.719 52.037 0.100 0.000 1.295 79 A CB -0.147 18.901 19.000 0.081 0.000 1.106 79 A HN 1.035 nan 8.150 nan 0.000 0.648 80 K N -0.495 119.955 120.400 0.085 0.000 2.556 80 K HA 0.417 4.737 4.320 0.000 0.000 0.274 80 K C -1.999 174.653 176.600 0.088 0.000 0.966 80 K CA -0.946 55.387 56.287 0.077 0.000 0.865 80 K CB 0.972 33.519 32.500 0.078 0.000 1.444 80 K HN -0.014 nan 8.250 nan 0.000 0.433 81 D N 1.702 122.162 120.400 0.100 0.000 2.424 81 D HA 0.199 4.839 4.640 0.000 0.000 0.244 81 D C -0.264 175.906 176.300 -0.217 0.000 1.134 81 D CA 0.247 54.282 54.000 0.058 0.000 0.881 81 D CB 0.681 41.600 40.800 0.197 0.000 1.191 81 D HN 0.313 nan 8.370 nan 0.000 0.445 82 R N 1.029 121.248 120.500 -0.468 0.000 2.888 82 R HA 0.657 4.998 4.340 0.000 0.000 0.266 82 R C -0.819 174.890 176.300 -0.985 0.000 1.020 82 R CA -0.842 54.961 56.100 -0.496 0.000 0.963 82 R CB 1.429 31.632 30.300 -0.161 0.000 1.197 82 R HN 0.264 nan 8.270 nan 0.000 0.481 83 F N 0.485 120.407 119.950 -0.046 0.000 2.588 83 F HA 0.571 5.098 4.527 0.000 0.000 0.314 83 F C -0.175 175.595 175.800 -0.049 0.000 1.069 83 F CA -0.791 57.147 58.000 -0.103 0.000 0.931 83 F CB 1.585 40.547 39.000 -0.063 0.000 1.260 83 F HN 0.119 nan 8.300 nan 0.000 0.465 84 I N 1.262 121.894 120.570 0.104 0.000 2.436 84 I HA 0.281 4.451 4.170 0.000 0.000 0.289 84 I C -0.646 175.560 176.117 0.148 0.000 1.010 84 I CA -0.623 60.746 61.300 0.115 0.000 1.098 84 I CB 2.010 39.995 38.000 -0.024 0.000 1.266 84 I HN 0.603 nan 8.210 nan 0.000 0.434 85 E N 6.855 127.203 120.200 0.246 0.000 2.259 85 E HA 0.548 4.898 4.350 0.000 0.000 0.281 85 E C -1.226 175.447 176.600 0.122 0.000 1.027 85 E CA -0.433 56.039 56.400 0.120 0.000 0.838 85 E CB 1.150 30.869 29.700 0.031 0.000 1.066 85 E HN 0.448 nan 8.360 nan 0.000 0.401 86 I N 4.233 124.834 120.570 0.051 0.000 2.509 86 I HA 0.319 4.489 4.170 0.000 0.000 0.293 86 I C -0.565 175.561 176.117 0.015 0.000 1.020 86 I CA -0.839 60.485 61.300 0.040 0.000 1.088 86 I CB 1.903 39.908 38.000 0.009 0.000 1.267 86 I HN 0.334 nan 8.210 nan 0.000 0.430 87 K N 4.960 125.372 120.400 0.019 0.000 2.244 87 K HA 0.349 4.670 4.320 0.000 0.000 0.260 87 K C -0.839 175.765 176.600 0.007 0.000 0.951 87 K CA -0.778 55.513 56.287 0.007 0.000 0.826 87 K CB 1.270 33.773 32.500 0.006 0.000 1.108 87 K HN 0.523 nan 8.250 nan 0.000 0.433 88 D N 1.864 122.264 120.400 0.001 0.000 2.751 88 D HA -0.185 4.455 4.640 0.000 0.000 0.233 88 D C 0.718 177.017 176.300 -0.003 0.000 1.149 88 D CA 1.715 55.715 54.000 -0.000 0.000 0.682 88 D CB -0.946 39.855 40.800 0.003 0.000 1.068 88 D HN 1.134 nan 8.370 nan 0.000 0.429 89 G N -0.328 108.468 108.800 -0.007 0.000 2.153 89 G HA2 -0.343 3.617 3.960 0.000 0.000 0.252 89 G HA3 -0.343 3.617 3.960 0.000 0.000 0.252 89 G C 0.155 175.044 174.900 -0.019 0.000 0.994 89 G CA 0.871 45.962 45.100 -0.015 0.000 0.698 89 G HN 0.472 nan 8.290 nan 0.000 0.521 90 K N -0.549 119.846 120.400 -0.008 0.000 2.535 90 K HA 0.738 5.059 4.320 0.000 0.000 0.251 90 K C -0.399 176.208 176.600 0.011 0.000 0.942 90 K CA -0.067 56.215 56.287 -0.008 0.000 0.798 90 K CB 2.364 34.866 32.500 0.003 0.000 1.267 90 K HN 0.842 nan 8.250 nan 0.000 0.434 91 A N 1.966 124.785 122.820 -0.003 0.000 2.594 91 A HA 0.657 4.977 4.320 0.000 0.000 0.291 91 A C -1.691 175.876 177.584 -0.028 0.000 1.105 91 A CA -0.621 51.436 52.037 0.033 0.000 0.694 91 A CB 2.004 21.037 19.000 0.056 0.000 1.291 91 A HN 0.745 nan 8.150 nan 0.000 0.410 92 E N 0.146 120.339 120.200 -0.012 0.000 2.274 92 E HA 0.564 4.914 4.350 0.000 0.000 0.269 92 E C -1.416 175.051 176.600 -0.222 0.000 0.891 92 E CA -0.625 55.684 56.400 -0.153 0.000 0.784 92 E CB 1.949 31.598 29.700 -0.086 0.000 1.225 92 E HN 1.179 nan 8.360 nan 0.000 0.412 93 V N 0.817 120.493 119.914 -0.397 0.000 3.040 93 V HA 0.712 4.833 4.120 0.000 0.000 0.312 93 V C -1.157 174.742 176.094 -0.324 0.000 1.115 93 V CA -0.816 61.307 62.300 -0.296 0.000 0.998 93 V CB 1.896 33.510 31.823 -0.348 0.000 1.042 93 V HN 0.645 nan 8.190 nan 0.000 0.433 94 W N 2.364 123.680 121.300 0.027 0.000 2.656 94 W HA 0.780 5.441 4.660 0.001 0.000 0.327 94 W C -1.060 175.659 176.519 0.332 0.000 1.041 94 W CA -0.647 56.751 57.345 0.089 0.000 1.229 94 W CB 2.212 31.502 29.460 -0.283 0.000 1.397 94 W HN 0.557 nan 8.180 nan 0.000 0.479 95 I N 4.183 125.144 120.570 0.652 0.000 2.533 95 I HA 0.354 4.524 4.170 0.000 0.000 0.290 95 I C -0.735 175.791 176.117 0.682 0.000 1.056 95 I CA -0.979 60.677 61.300 0.593 0.000 1.057 95 I CB 2.114 40.381 38.000 0.446 0.000 1.240 95 I HN 0.063 nan 8.210 nan 0.000 0.423 96 L N 4.826 126.370 121.223 0.536 0.000 2.334 96 L HA 0.392 4.732 4.340 0.000 0.000 0.276 96 L C 0.201 177.208 176.870 0.227 0.000 1.014 96 L CA -0.442 54.602 54.840 0.341 0.000 0.815 96 L CB 1.562 43.832 42.059 0.353 0.000 1.268 96 L HN 0.556 nan 8.230 nan 0.000 0.428 97 Q N 1.849 121.655 119.800 0.010 0.000 2.308 97 Q HA 0.083 4.423 4.340 0.000 0.000 0.313 97 Q C 1.154 177.213 176.000 0.097 0.000 1.075 97 Q CA 1.220 56.987 55.803 -0.060 0.000 0.995 97 Q CB 0.261 28.766 28.738 -0.388 0.000 1.107 97 Q HN 0.912 nan 8.270 nan 0.000 0.380 98 G N 2.558 111.413 108.800 0.092 0.000 2.189 98 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 98 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 98 G C -0.056 174.930 174.900 0.143 0.000 0.975 98 G CA 0.263 45.437 45.100 0.124 0.000 0.644 98 G HN 0.585 nan 8.290 nan 0.000 0.537 99 V N 0.902 120.921 119.914 0.174 0.000 2.383 99 V HA 0.381 4.502 4.120 0.000 0.000 0.275 99 V C 1.390 177.572 176.094 0.147 0.000 1.036 99 V CA 0.427 62.839 62.300 0.186 0.000 0.889 99 V CB 1.587 33.579 31.823 0.282 0.000 0.985 99 V HN 0.465 nan 8.190 nan 0.000 0.459 100 E N 3.362 123.623 120.200 0.101 0.000 2.072 100 E HA -0.143 4.207 4.350 0.000 0.000 0.191 100 E C 1.060 177.657 176.600 -0.005 0.000 0.985 100 E CA 0.550 56.987 56.400 0.060 0.000 0.801 100 E CB 0.245 29.980 29.700 0.059 0.000 0.750 100 E HN 0.819 nan 8.360 nan 0.000 0.452 101 E N 0.897 121.053 120.200 -0.074 0.000 2.465 101 E HA -0.005 4.345 4.350 0.000 0.000 0.260 101 E C -0.699 175.584 176.600 -0.529 0.000 0.980 101 E CA -0.080 56.139 56.400 -0.302 0.000 0.927 101 E CB 0.448 29.881 29.700 -0.446 0.000 0.934 101 E HN 0.189 nan 8.360 nan 0.000 0.459 102 I N 5.350 125.690 120.570 -0.383 0.000 2.331 102 I HA 0.173 4.343 4.170 0.000 0.000 0.292 102 I C -0.561 175.316 176.117 -0.400 0.000 0.998 102 I CA -0.593 60.518 61.300 -0.316 0.000 1.267 102 I CB 0.555 38.460 38.000 -0.158 0.000 1.386 102 I HN 0.422 nan 8.210 nan 0.000 0.476 103 F N 5.386 125.387 119.950 0.084 0.000 2.408 103 F HA 0.288 4.815 4.527 0.000 0.000 0.344 103 F C 0.344 176.210 175.800 0.111 0.000 1.112 103 F CA -0.324 57.768 58.000 0.153 0.000 1.096 103 F CB 0.580 39.669 39.000 0.149 0.000 1.129 103 F HN 0.340 nan 8.300 nan 0.000 0.486 104 Y N 0.075 120.592 120.300 0.363 0.000 2.485 104 Y HA 0.262 4.812 4.550 0.000 0.000 0.260 104 Y C 0.191 176.278 175.900 0.311 0.000 1.173 104 Y CA -0.094 58.215 58.100 0.347 0.000 1.252 104 Y CB 0.164 38.739 38.460 0.191 0.000 1.123 104 Y HN 0.470 nan 8.280 nan 0.000 0.524 105 E N 0.339 120.660 120.200 0.201 0.000 2.343 105 E HA 0.219 4.570 4.350 0.000 0.000 0.270 105 E C -1.028 174.952 176.600 -1.033 0.000 0.895 105 E CA -1.234 54.978 56.400 -0.314 0.000 0.767 105 E CB 2.090 31.687 29.700 -0.172 0.000 1.248 105 E HN -0.078 nan 8.360 nan 0.000 0.440 106 K N 2.850 122.174 120.400 -1.793 0.000 2.436 106 K HA 0.131 4.451 4.320 0.000 0.000 0.282 106 K C -2.102 173.897 176.600 -1.000 0.000 1.044 106 K CA -1.042 54.012 56.287 -2.055 0.000 1.028 106 K CB 0.160 31.753 32.500 -1.512 0.000 0.919 106 K HN 0.190 nan 8.250 nan 0.000 0.474 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P CA 0.000 62.806 63.100 -0.491 0.000 0.800 107 P CB 0.000 31.479 31.700 -0.368 0.000 0.726