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 1eym_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKMDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.502 174.900 -0.663 0.000 0.946 1 G CA 0.000 44.344 45.100 -1.260 0.000 0.502 2 V N 0.303 120.019 119.914 -0.329 0.000 2.483 2 V HA 0.630 4.751 4.120 0.002 0.000 0.297 2 V C -0.757 175.306 176.094 -0.051 0.000 1.027 2 V CA -0.534 61.705 62.300 -0.102 0.000 0.855 2 V CB 1.335 33.175 31.823 0.029 0.000 0.995 2 V HN 0.709 nan 8.190 nan 0.000 0.424 3 Q N 5.199 124.978 119.800 -0.035 0.000 2.349 3 Q HA 0.505 4.846 4.340 0.002 0.000 0.254 3 Q C -0.756 175.255 176.000 0.017 0.000 0.980 3 Q CA -0.423 55.373 55.803 -0.012 0.000 0.924 3 Q CB 1.987 30.716 28.738 -0.014 0.000 1.209 3 Q HN 0.668 nan 8.270 nan 0.000 0.445 4 V N 2.933 122.865 119.914 0.031 0.000 2.432 4 V HA 0.203 4.324 4.120 0.002 0.000 0.275 4 V C -0.014 176.109 176.094 0.047 0.000 1.043 4 V CA -0.343 61.989 62.300 0.053 0.000 0.925 4 V CB 1.354 33.221 31.823 0.074 0.000 0.985 4 V HN 0.745 nan 8.190 nan 0.000 0.466 5 E N 2.978 123.208 120.200 0.050 0.000 2.331 5 E HA 0.294 4.645 4.350 0.002 0.000 0.243 5 E C -0.568 176.062 176.600 0.050 0.000 0.925 5 E CA -0.521 55.904 56.400 0.043 0.000 0.760 5 E CB 1.041 30.760 29.700 0.032 0.000 1.254 5 E HN 0.735 nan 8.360 nan 0.000 0.419 6 T N 4.644 119.231 114.554 0.054 0.000 2.905 6 T HA 0.048 4.399 4.350 0.002 0.000 0.299 6 T C 1.259 175.986 174.700 0.046 0.000 1.024 6 T CA 0.486 62.621 62.100 0.057 0.000 1.151 6 T CB 0.539 69.443 68.868 0.060 0.000 0.987 6 T HN 0.502 nan 8.240 nan 0.000 0.535 7 I N 1.183 121.782 120.570 0.048 0.000 3.300 7 I HA 0.133 4.304 4.170 0.002 0.000 0.279 7 I C 1.231 177.369 176.117 0.036 0.000 1.172 7 I CA 0.263 61.586 61.300 0.038 0.000 1.431 7 I CB 0.485 38.508 38.000 0.040 0.000 1.240 7 I HN 0.503 nan 8.210 nan 0.000 0.453 8 S N 1.406 117.131 115.700 0.042 0.000 2.547 8 S HA 0.470 4.941 4.470 0.002 0.000 0.281 8 S C -2.739 171.884 174.600 0.038 0.000 1.118 8 S CA -1.543 56.678 58.200 0.036 0.000 0.947 8 S CB 1.786 65.008 63.200 0.036 0.000 1.053 8 S HN -0.158 nan 8.310 nan 0.000 0.482 9 P HA 0.342 nan 4.420 nan 0.000 0.278 9 P C 0.224 177.531 177.300 0.012 0.000 1.238 9 P CA -0.102 63.015 63.100 0.027 0.000 0.794 9 P CB 0.923 32.638 31.700 0.024 0.000 0.955 10 G N 1.691 110.488 108.800 -0.004 0.000 2.695 10 G HA2 0.185 4.147 3.960 0.002 0.000 0.213 10 G HA3 0.185 4.147 3.960 0.002 0.000 0.213 10 G C 0.413 175.276 174.900 -0.062 0.000 1.406 10 G CA -0.250 44.825 45.100 -0.042 0.000 1.049 10 G HN 0.514 nan 8.290 nan 0.000 0.573 11 D N -1.709 118.623 120.400 -0.114 0.000 2.349 11 D HA 0.149 4.790 4.640 0.002 0.000 0.215 11 D C 1.645 177.881 176.300 -0.107 0.000 1.016 11 D CA 0.816 54.757 54.000 -0.098 0.000 0.870 11 D CB -0.372 40.368 40.800 -0.100 0.000 0.917 11 D HN 1.095 nan 8.370 nan 0.000 0.524 12 G N 1.832 110.530 108.800 -0.170 0.000 2.187 12 G HA2 -0.377 3.584 3.960 0.002 0.000 0.261 12 G HA3 -0.377 3.584 3.960 0.002 0.000 0.261 12 G C 0.888 175.772 174.900 -0.028 0.000 1.000 12 G CA 0.757 45.815 45.100 -0.070 0.000 0.718 12 G HN 0.655 nan 8.290 nan 0.000 0.519 13 R N -2.547 117.783 120.500 -0.283 0.000 2.495 13 R HA 0.153 4.494 4.340 0.002 0.000 0.299 13 R C -0.171 176.050 176.300 -0.132 0.000 0.902 13 R CA 0.434 56.522 56.100 -0.021 0.000 1.103 13 R CB 0.048 30.373 30.300 0.042 0.000 1.750 13 R HN 0.208 nan 8.270 nan 0.000 0.480 14 T N 2.472 116.769 114.554 -0.429 0.000 3.042 14 T HA 0.468 4.819 4.350 0.002 0.000 0.356 14 T C -1.160 173.298 174.700 -0.405 0.000 1.233 14 T CA -0.280 61.665 62.100 -0.259 0.000 1.038 14 T CB -0.089 68.672 68.868 -0.178 0.000 1.089 14 T HN 0.009 nan 8.240 nan 0.000 0.531 15 F N 2.625 122.575 119.950 -0.000 0.000 2.458 15 F HA 0.485 5.013 4.527 0.001 0.000 0.330 15 F C -2.171 173.622 175.800 -0.011 0.000 1.082 15 F CA -3.060 54.942 58.000 0.003 0.000 0.995 15 F CB 0.821 39.828 39.000 0.011 0.000 1.170 15 F HN 0.195 nan 8.300 nan 0.000 0.478 16 P HA 0.073 nan 4.420 nan 0.000 0.267 16 P C -0.958 176.378 177.300 0.060 0.000 1.209 16 P CA -0.095 63.037 63.100 0.054 0.000 0.763 16 P CB 0.480 32.189 31.700 0.015 0.000 0.816 17 K N 3.223 123.637 120.400 0.024 0.000 2.156 17 K HA 0.389 4.711 4.320 0.002 0.000 0.250 17 K C 0.386 176.980 176.600 -0.009 0.000 0.955 17 K CA -0.898 55.399 56.287 0.017 0.000 0.855 17 K CB 1.424 33.935 32.500 0.017 0.000 1.101 17 K HN 0.334 nan 8.250 nan 0.000 0.434 18 R N -0.031 120.465 120.500 -0.007 0.000 2.583 18 R HA 0.064 4.406 4.340 0.002 0.000 0.274 18 R C 0.993 177.276 176.300 -0.027 0.000 0.998 18 R CA 1.690 57.780 56.100 -0.016 0.000 1.081 18 R CB -0.083 30.211 30.300 -0.010 0.000 0.940 18 R HN 0.992 nan 8.270 nan 0.000 0.413 19 G N 1.694 110.471 108.800 -0.038 0.000 2.284 19 G HA2 -0.260 3.701 3.960 0.002 0.000 0.216 19 G HA3 -0.260 3.701 3.960 0.002 0.000 0.216 19 G C 0.168 175.029 174.900 -0.065 0.000 1.009 19 G CA -0.356 44.717 45.100 -0.045 0.000 0.625 19 G HN 0.565 nan 8.290 nan 0.000 0.501 20 Q N 0.613 120.366 119.800 -0.078 0.000 2.471 20 Q HA 0.525 4.867 4.340 0.002 0.000 0.223 20 Q C -0.382 175.519 176.000 -0.165 0.000 1.045 20 Q CA 0.613 56.353 55.803 -0.105 0.000 0.956 20 Q CB 0.597 29.276 28.738 -0.097 0.000 1.249 20 Q HN 0.214 nan 8.270 nan 0.000 0.549 21 T N 1.072 115.515 114.554 -0.185 0.000 2.772 21 T HA 0.275 4.626 4.350 0.002 0.000 0.288 21 T C -0.641 173.862 174.700 -0.328 0.000 0.994 21 T CA -0.522 61.422 62.100 -0.259 0.000 0.951 21 T CB 0.252 69.003 68.868 -0.194 0.000 0.933 21 T HN 0.537 nan 8.240 nan 0.000 0.447 22 C N 4.072 123.036 119.300 -0.559 0.000 2.415 22 C HA 0.486 4.947 4.460 0.002 0.000 0.369 22 C C 0.652 175.393 174.990 -0.415 0.000 1.279 22 C CA -0.953 57.722 59.018 -0.572 0.000 1.886 22 C CB -0.657 26.471 27.740 -1.019 0.000 2.468 22 C HN 0.641 nan 8.230 nan 0.000 0.553 23 V N 5.833 125.626 119.914 -0.202 0.000 2.328 23 V HA 0.571 4.692 4.120 0.002 0.000 0.278 23 V C 0.217 176.324 176.094 0.022 0.000 1.021 23 V CA -0.102 62.142 62.300 -0.094 0.000 0.838 23 V CB 0.810 32.581 31.823 -0.087 0.000 0.999 23 V HN 0.804 nan 8.190 nan 0.000 0.447 24 V N 1.579 121.597 119.914 0.172 0.000 3.141 24 V HA 0.705 4.826 4.120 0.002 0.000 0.312 24 V C -1.025 175.289 176.094 0.367 0.000 1.157 24 V CA -0.778 61.725 62.300 0.339 0.000 1.041 24 V CB 2.545 34.754 31.823 0.643 0.000 1.071 24 V HN 0.727 nan 8.190 nan 0.000 0.441 25 H N 2.133 121.412 119.070 0.348 0.000 2.708 25 H HA 0.651 5.208 4.556 0.002 0.000 0.320 25 H C -1.158 174.325 175.328 0.259 0.000 0.991 25 H CA -0.522 55.654 56.048 0.212 0.000 1.243 25 H CB 1.201 31.026 29.762 0.105 0.000 1.446 25 H HN 0.865 nan 8.280 nan 0.000 0.502 26 Y N 0.494 121.044 120.300 0.417 0.000 2.650 26 Y HA 0.768 5.319 4.550 0.002 0.000 0.331 26 Y C -0.698 175.234 175.900 0.053 0.000 1.082 26 Y CA -1.156 57.087 58.100 0.237 0.000 1.171 26 Y CB 1.266 39.907 38.460 0.301 0.000 1.326 26 Y HN 0.293 nan 8.280 nan 0.000 0.513 27 T N 1.575 116.209 114.554 0.133 0.000 3.313 27 T HA 0.427 4.778 4.350 0.002 0.000 0.333 27 T C -0.359 174.112 174.700 -0.383 0.000 0.904 27 T CA -0.522 61.524 62.100 -0.090 0.000 1.079 27 T CB 0.403 69.200 68.868 -0.120 0.000 1.017 27 T HN 1.158 nan 8.240 nan 0.000 0.471 28 G N 3.062 111.483 108.800 -0.630 0.000 2.390 28 G HA2 0.670 4.631 3.960 0.002 0.000 0.270 28 G HA3 0.670 4.631 3.960 0.002 0.000 0.270 28 G C -0.490 174.040 174.900 -0.616 0.000 1.211 28 G CA -0.296 43.992 45.100 -1.354 0.000 0.842 28 G HN 0.564 nan 8.290 nan 0.000 0.519 29 M N 1.083 120.379 119.600 -0.508 0.000 2.667 29 M HA 0.419 4.900 4.480 0.002 0.000 0.286 29 M C -0.716 175.498 176.300 -0.144 0.000 1.270 29 M CA -0.979 54.177 55.300 -0.240 0.000 0.826 29 M CB 1.959 34.456 32.600 -0.170 0.000 1.743 29 M HN 0.139 nan 8.290 nan 0.000 0.460 30 L N 0.941 122.115 121.223 -0.082 0.000 2.469 30 L HA 0.262 4.604 4.340 0.002 0.000 0.253 30 L C 1.503 178.362 176.870 -0.018 0.000 1.143 30 L CA 0.508 55.330 54.840 -0.031 0.000 0.804 30 L CB 0.098 42.143 42.059 -0.024 0.000 1.214 30 L HN 0.858 nan 8.230 nan 0.000 0.476 31 E N 0.398 120.602 120.200 0.006 0.000 2.114 31 E HA -0.262 4.089 4.350 0.002 0.000 0.199 31 E C 0.777 177.375 176.600 -0.003 0.000 1.008 31 E CA 1.807 58.213 56.400 0.009 0.000 0.810 31 E CB 0.203 29.915 29.700 0.020 0.000 0.739 31 E HN 0.745 nan 8.360 nan 0.000 0.456 32 D N -1.539 118.856 120.400 -0.008 0.000 2.336 32 D HA 0.017 4.658 4.640 0.002 0.000 0.229 32 D C 1.097 177.383 176.300 -0.022 0.000 1.061 32 D CA 0.832 54.824 54.000 -0.013 0.000 0.875 32 D CB 0.230 41.024 40.800 -0.011 0.000 0.904 32 D HN 0.339 nan 8.370 nan 0.000 0.525 33 G N 0.254 109.034 108.800 -0.032 0.000 2.141 33 G HA2 -0.294 3.667 3.960 0.002 0.000 0.231 33 G HA3 -0.294 3.667 3.960 0.002 0.000 0.231 33 G C 0.138 175.004 174.900 -0.056 0.000 0.984 33 G CA -0.038 45.035 45.100 -0.045 0.000 0.660 33 G HN 0.504 nan 8.290 nan 0.000 0.525 34 K N 1.499 121.867 120.400 -0.054 0.000 2.363 34 K HA 0.370 4.691 4.320 0.002 0.000 0.289 34 K C 0.891 177.442 176.600 -0.081 0.000 1.063 34 K CA -0.358 55.895 56.287 -0.057 0.000 0.967 34 K CB 0.346 32.819 32.500 -0.046 0.000 0.987 34 K HN 0.328 nan 8.250 nan 0.000 0.473 35 K N 4.918 125.268 120.400 -0.083 0.000 2.451 35 K HA -0.041 4.280 4.320 0.002 0.000 0.280 35 K C 0.153 176.694 176.600 -0.098 0.000 1.020 35 K CA 0.500 56.726 56.287 -0.102 0.000 1.008 35 K CB 0.439 32.887 32.500 -0.086 0.000 0.917 35 K HN 0.718 nan 8.250 nan 0.000 0.478 36 M N 1.577 121.104 119.600 -0.122 0.000 2.971 36 M HA 0.123 4.604 4.480 0.002 0.000 0.238 36 M C -0.352 175.902 176.300 -0.078 0.000 1.582 36 M CA 0.064 55.303 55.300 -0.102 0.000 1.223 36 M CB 0.552 33.078 32.600 -0.123 0.000 1.238 36 M HN 0.611 nan 8.290 nan 0.000 0.568 37 D N -0.132 120.221 120.400 -0.078 0.000 2.927 37 D HA 0.391 5.033 4.640 0.002 0.000 0.219 37 D C -1.690 174.608 176.300 -0.003 0.000 1.248 37 D CA -0.017 53.981 54.000 -0.003 0.000 0.861 37 D CB 2.108 42.960 40.800 0.086 0.000 1.677 37 D HN -0.024 nan 8.370 nan 0.000 0.511 38 S N 1.157 116.803 115.700 -0.090 0.000 2.677 38 S HA 0.375 4.846 4.470 0.002 0.000 0.283 38 S C 0.722 175.121 174.600 -0.335 0.000 1.159 38 S CA -0.078 57.967 58.200 -0.258 0.000 1.001 38 S CB 0.956 64.044 63.200 -0.187 0.000 1.032 38 S HN 0.441 nan 8.310 nan 0.000 0.487 39 S N 4.574 119.890 115.700 -0.640 0.000 2.515 39 S HA 0.002 4.474 4.470 0.002 0.000 0.231 39 S C 1.508 176.057 174.600 -0.085 0.000 0.987 39 S CA 0.139 58.165 58.200 -0.290 0.000 0.936 39 S CB -0.260 62.794 63.200 -0.245 0.000 0.766 39 S HN 0.766 nan 8.310 nan 0.000 0.528 40 R N 1.215 121.548 120.500 -0.280 0.000 2.148 40 R HA 0.019 4.360 4.340 0.002 0.000 0.223 40 R C 1.056 177.259 176.300 -0.161 0.000 1.088 40 R CA 1.230 57.108 56.100 -0.370 0.000 0.985 40 R CB -0.327 29.722 30.300 -0.419 0.000 0.880 40 R HN 0.433 nan 8.270 nan 0.000 0.451 41 D N 0.271 120.599 120.400 -0.119 0.000 2.312 41 D HA -0.088 4.553 4.640 0.002 0.000 0.211 41 D C 1.369 177.653 176.300 -0.027 0.000 0.964 41 D CA 1.041 55.000 54.000 -0.068 0.000 0.877 41 D CB 0.093 40.856 40.800 -0.062 0.000 0.924 41 D HN 0.124 nan 8.370 nan 0.000 0.515 42 R N -0.163 120.335 120.500 -0.004 0.000 2.365 42 R HA 0.169 4.510 4.340 0.002 0.000 0.223 42 R C 0.145 176.484 176.300 0.065 0.000 0.899 42 R CA -0.157 55.963 56.100 0.034 0.000 1.059 42 R CB 0.394 30.724 30.300 0.051 0.000 1.086 42 R HN -0.064 nan 8.270 nan 0.000 0.522 43 N N 1.286 120.037 118.700 0.086 0.000 2.693 43 N HA -0.236 4.506 4.740 0.002 0.000 0.249 43 N C -0.582 175.034 175.510 0.176 0.000 1.119 43 N CA 1.234 54.372 53.050 0.146 0.000 0.717 43 N CB -0.624 37.910 38.487 0.079 0.000 1.071 43 N HN 0.287 nan 8.380 nan 0.000 0.555 44 K N 1.256 121.770 120.400 0.191 0.000 2.450 44 K HA 0.349 4.670 4.320 0.002 0.000 0.257 44 K C -2.642 174.011 176.600 0.088 0.000 0.953 44 K CA -1.577 54.779 56.287 0.115 0.000 0.844 44 K CB 1.939 34.504 32.500 0.108 0.000 1.103 44 K HN -0.207 nan 8.250 nan 0.000 0.429 45 P HA 0.005 nan 4.420 nan 0.000 0.271 45 P C -0.957 176.427 177.300 0.139 0.000 1.216 45 P CA -0.145 62.868 63.100 -0.145 0.000 0.771 45 P CB 0.395 31.960 31.700 -0.225 0.000 0.864 46 F N 3.721 123.768 119.950 0.162 0.000 2.410 46 F HA 0.338 4.866 4.527 0.002 0.000 0.348 46 F C 0.252 176.182 175.800 0.216 0.000 1.106 46 F CA -0.392 57.778 58.000 0.284 0.000 1.163 46 F CB 1.034 40.401 39.000 0.611 0.000 1.129 46 F HN 0.150 nan 8.300 nan 0.000 0.516 47 K N 7.049 127.080 120.400 -0.614 0.000 2.221 47 K HA 0.520 4.841 4.320 0.002 0.000 0.258 47 K C -1.542 174.634 176.600 -0.706 0.000 0.944 47 K CA -0.666 55.301 56.287 -0.532 0.000 0.823 47 K CB 1.774 34.091 32.500 -0.304 0.000 1.113 47 K HN 0.568 nan 8.250 nan 0.000 0.431 48 F N 0.029 119.630 119.950 -0.580 0.000 2.615 48 F HA 0.455 4.983 4.527 0.002 0.000 0.312 48 F C -1.140 174.496 175.800 -0.274 0.000 1.119 48 F CA -1.285 56.441 58.000 -0.457 0.000 0.979 48 F CB 1.213 39.920 39.000 -0.489 0.000 1.266 48 F HN 0.381 nan 8.300 nan 0.000 0.444 49 M N 5.613 125.148 119.600 -0.109 0.000 2.188 49 M HA 0.485 4.966 4.480 0.002 0.000 0.357 49 M C -1.192 175.092 176.300 -0.028 0.000 1.204 49 M CA -0.542 54.680 55.300 -0.131 0.000 1.095 49 M CB 1.012 33.557 32.600 -0.092 0.000 1.604 49 M HN 0.818 nan 8.290 nan 0.000 0.464 50 L N 5.599 126.777 121.223 -0.074 0.000 2.462 50 L HA 0.208 4.550 4.340 0.002 0.000 0.272 50 L C 1.166 178.033 176.870 -0.005 0.000 1.166 50 L CA 0.803 55.640 54.840 -0.004 0.000 0.880 50 L CB 0.251 42.293 42.059 -0.028 0.000 1.142 50 L HN 1.158 nan 8.230 nan 0.000 0.473 51 G N 2.447 111.251 108.800 0.008 0.000 2.176 51 G HA2 -0.214 3.747 3.960 0.002 0.000 0.232 51 G HA3 -0.214 3.747 3.960 0.002 0.000 0.232 51 G C 0.881 175.774 174.900 -0.012 0.000 0.986 51 G CA -0.305 44.791 45.100 -0.007 0.000 0.643 51 G HN 0.563 nan 8.290 nan 0.000 0.522 52 K N 0.322 120.719 120.400 -0.005 0.000 2.358 52 K HA 0.248 4.569 4.320 0.002 0.000 0.197 52 K C 1.213 177.804 176.600 -0.017 0.000 1.025 52 K CA 0.460 56.741 56.287 -0.010 0.000 1.104 52 K CB 0.266 32.762 32.500 -0.007 0.000 0.855 52 K HN 0.658 nan 8.250 nan 0.000 0.531 53 Q N 0.415 120.199 119.800 -0.027 0.000 2.434 53 Q HA -0.227 4.114 4.340 0.002 0.000 0.299 53 Q C 0.208 176.172 176.000 -0.061 0.000 1.286 53 Q CA 0.689 56.459 55.803 -0.056 0.000 0.872 53 Q CB -1.360 27.346 28.738 -0.053 0.000 1.193 53 Q HN 0.369 nan 8.270 nan 0.000 0.466 54 E N -0.653 119.511 120.200 -0.060 0.000 2.216 54 E HA -0.036 4.315 4.350 0.002 0.000 0.192 54 E C 0.968 177.485 176.600 -0.138 0.000 0.988 54 E CA 1.238 57.606 56.400 -0.054 0.000 0.834 54 E CB 0.385 30.086 29.700 0.001 0.000 0.772 54 E HN 0.448 nan 8.360 nan 0.000 0.479 55 V N -1.225 118.498 119.914 -0.318 0.000 3.155 55 V HA 0.401 4.522 4.120 0.002 0.000 0.313 55 V C 0.298 176.218 176.094 -0.290 0.000 1.162 55 V CA -1.485 60.544 62.300 -0.451 0.000 1.048 55 V CB 1.267 32.336 31.823 -1.258 0.000 1.092 55 V HN 0.096 nan 8.190 nan 0.000 0.447 56 I N -1.299 119.155 120.570 -0.194 0.000 2.993 56 I HA 0.328 4.499 4.170 0.002 0.000 0.286 56 I C 1.753 177.775 176.117 -0.158 0.000 1.215 56 I CA -0.184 60.999 61.300 -0.196 0.000 1.393 56 I CB 0.256 38.095 38.000 -0.268 0.000 1.371 56 I HN 0.858 nan 8.210 nan 0.000 0.602 57 R N 3.013 123.404 120.500 -0.181 0.000 2.096 57 R HA -0.145 4.196 4.340 0.002 0.000 0.240 57 R C 2.056 178.339 176.300 -0.029 0.000 1.139 57 R CA 2.216 58.198 56.100 -0.196 0.000 0.952 57 R CB -0.803 29.224 30.300 -0.455 0.000 0.854 57 R HN 1.021 nan 8.270 nan 0.000 0.436 58 G N -0.793 108.071 108.800 0.106 0.000 2.448 58 G HA2 -0.272 3.690 3.960 0.002 0.000 0.218 58 G HA3 -0.272 3.690 3.960 0.002 0.000 0.218 58 G C 1.224 176.186 174.900 0.104 0.000 1.135 58 G CA 0.277 45.510 45.100 0.221 0.000 0.784 58 G HN 0.569 nan 8.290 nan 0.000 0.543 59 W N 0.755 121.884 121.300 -0.284 0.000 2.380 59 W HA -0.043 4.618 4.660 0.002 0.000 0.317 59 W C 2.563 178.938 176.519 -0.240 0.000 1.196 59 W CA 1.116 58.181 57.345 -0.466 0.000 1.307 59 W CB 0.262 29.311 29.460 -0.686 0.000 1.157 59 W HN 0.308 nan 8.180 nan 0.000 0.483 60 E N 0.368 120.581 120.200 0.021 0.000 2.028 60 E HA -0.266 4.085 4.350 0.002 0.000 0.191 60 E C 1.921 178.630 176.600 0.182 0.000 0.988 60 E CA 1.593 58.039 56.400 0.076 0.000 0.799 60 E CB -0.327 29.366 29.700 -0.011 0.000 0.755 60 E HN 0.309 nan 8.360 nan 0.000 0.447 61 E N -0.590 119.690 120.200 0.132 0.000 2.153 61 E HA -0.137 4.214 4.350 0.002 0.000 0.194 61 E C 1.927 178.626 176.600 0.165 0.000 0.988 61 E CA 0.782 57.267 56.400 0.143 0.000 0.811 61 E CB -0.142 29.653 29.700 0.158 0.000 0.746 61 E HN 0.433 nan 8.360 nan 0.000 0.466 62 G N 0.366 109.277 108.800 0.185 0.000 2.408 62 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 62 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 62 G C 1.655 176.685 174.900 0.217 0.000 1.150 62 G CA 0.413 45.618 45.100 0.175 0.000 0.776 62 G HN 0.126 nan 8.290 nan 0.000 0.542 63 V N 1.338 121.426 119.914 0.291 0.000 2.453 63 V HA -0.027 4.095 4.120 0.002 0.000 0.247 63 V C 3.233 179.464 176.094 0.228 0.000 1.048 63 V CA 1.655 64.143 62.300 0.313 0.000 1.049 63 V CB -0.456 31.646 31.823 0.466 0.000 0.672 63 V HN 0.439 nan 8.190 nan 0.000 0.457 64 A N -0.580 122.357 122.820 0.195 0.000 2.070 64 A HA -0.246 4.075 4.320 0.002 0.000 0.220 64 A C 2.055 179.747 177.584 0.180 0.000 1.159 64 A CA 1.496 53.627 52.037 0.156 0.000 0.656 64 A CB -0.366 18.700 19.000 0.111 0.000 0.800 64 A HN 0.672 nan 8.150 nan 0.000 0.453 65 Q N -1.029 118.877 119.800 0.177 0.000 2.425 65 Q HA 0.222 4.563 4.340 0.002 0.000 0.204 65 Q C 0.088 176.277 176.000 0.316 0.000 0.933 65 Q CA 0.065 55.966 55.803 0.163 0.000 0.939 65 Q CB 0.065 28.870 28.738 0.112 0.000 1.044 65 Q HN 0.661 nan 8.270 nan 0.000 0.513 66 M N 0.564 120.364 119.600 0.333 0.000 2.478 66 M HA 0.257 4.738 4.480 0.002 0.000 0.327 66 M C -0.101 176.300 176.300 0.169 0.000 1.187 66 M CA -0.597 54.871 55.300 0.280 0.000 1.022 66 M CB 1.876 34.587 32.600 0.186 0.000 1.629 66 M HN -0.094 nan 8.290 nan 0.000 0.461 67 S N 0.458 116.082 115.700 -0.127 0.000 2.638 67 S HA 0.618 5.089 4.470 0.002 0.000 0.298 67 S C -0.274 174.191 174.600 -0.226 0.000 1.111 67 S CA -1.090 56.792 58.200 -0.530 0.000 1.027 67 S CB 1.268 63.932 63.200 -0.894 0.000 1.064 67 S HN 0.465 nan 8.310 nan 0.000 0.525 68 V N 2.204 121.987 119.914 -0.218 0.000 2.584 68 V HA 0.379 4.500 4.120 0.002 0.000 0.303 68 V C 1.667 177.716 176.094 -0.075 0.000 1.035 68 V CA 1.643 63.877 62.300 -0.111 0.000 1.172 68 V CB -0.388 31.372 31.823 -0.105 0.000 0.896 68 V HN 1.571 nan 8.190 nan 0.000 0.486 69 G N 3.095 111.879 108.800 -0.027 0.000 2.175 69 G HA2 -0.244 3.717 3.960 0.002 0.000 0.244 69 G HA3 -0.244 3.717 3.960 0.002 0.000 0.244 69 G C 0.225 175.133 174.900 0.013 0.000 0.982 69 G CA 0.381 45.477 45.100 -0.005 0.000 0.641 69 G HN 0.769 nan 8.290 nan 0.000 0.527 70 Q N -0.012 119.797 119.800 0.015 0.000 2.260 70 Q HA 0.663 5.004 4.340 0.002 0.000 0.238 70 Q C 0.085 176.131 176.000 0.076 0.000 0.948 70 Q CA -0.757 55.070 55.803 0.041 0.000 0.895 70 Q CB 0.638 29.400 28.738 0.041 0.000 1.218 70 Q HN 0.392 nan 8.270 nan 0.000 0.470 71 R N 1.273 121.821 120.500 0.080 0.000 2.515 71 R HA 0.691 5.032 4.340 0.002 0.000 0.291 71 R C -2.058 174.295 176.300 0.089 0.000 1.046 71 R CA -0.170 55.988 56.100 0.096 0.000 0.914 71 R CB 1.573 31.922 30.300 0.082 0.000 1.191 71 R HN 0.681 nan 8.270 nan 0.000 0.435 72 A N 3.482 126.364 122.820 0.105 0.000 2.569 72 A HA 0.516 4.837 4.320 0.002 0.000 0.290 72 A C -1.577 176.060 177.584 0.088 0.000 1.136 72 A CA -0.854 51.237 52.037 0.090 0.000 0.710 72 A CB 1.855 20.914 19.000 0.097 0.000 1.303 72 A HN 0.601 nan 8.150 nan 0.000 0.413 73 K N 1.279 121.721 120.400 0.070 0.000 2.240 73 K HA 0.608 4.930 4.320 0.002 0.000 0.271 73 K C -1.542 175.098 176.600 0.066 0.000 1.018 73 K CA -0.308 56.016 56.287 0.062 0.000 0.874 73 K CB 0.430 32.955 32.500 0.041 0.000 1.098 73 K HN 0.607 nan 8.250 nan 0.000 0.458 74 L N 4.129 125.399 121.223 0.079 0.000 2.276 74 L HA 0.305 4.646 4.340 0.002 0.000 0.286 74 L C -0.242 176.668 176.870 0.066 0.000 1.024 74 L CA -0.800 54.080 54.840 0.067 0.000 0.826 74 L CB 1.602 43.693 42.059 0.053 0.000 1.211 74 L HN 0.565 nan 8.230 nan 0.000 0.422 75 T N 4.769 119.347 114.554 0.040 0.000 2.738 75 T HA 0.516 4.868 4.350 0.002 0.000 0.298 75 T C 0.161 174.869 174.700 0.014 0.000 0.962 75 T CA -0.130 61.990 62.100 0.032 0.000 0.972 75 T CB 0.372 69.249 68.868 0.014 0.000 0.928 75 T HN 0.285 nan 8.240 nan 0.000 0.474 76 I N 3.271 123.865 120.570 0.039 0.000 2.336 76 I HA 0.300 4.471 4.170 0.002 0.000 0.292 76 I C 1.005 177.141 176.117 0.031 0.000 0.991 76 I CA -0.775 60.542 61.300 0.029 0.000 1.227 76 I CB 1.394 39.427 38.000 0.055 0.000 1.366 76 I HN 0.577 nan 8.210 nan 0.000 0.466 77 S N 5.448 121.139 115.700 -0.015 0.000 2.603 77 S HA 0.304 4.775 4.470 0.002 0.000 0.268 77 S C -1.946 172.705 174.600 0.084 0.000 1.317 77 S CA -1.031 57.175 58.200 0.009 0.000 1.012 77 S CB 1.025 64.189 63.200 -0.062 0.000 0.926 77 S HN 0.384 nan 8.310 nan 0.000 0.539 78 P HA -0.157 nan 4.420 nan 0.000 0.216 78 P C 1.122 178.498 177.300 0.127 0.000 1.150 78 P CA 1.479 64.655 63.100 0.127 0.000 0.837 78 P CB -0.138 31.654 31.700 0.153 0.000 0.786 79 D N -2.051 118.441 120.400 0.153 0.000 2.263 79 D HA -0.194 4.447 4.640 0.002 0.000 0.208 79 D C 1.135 177.570 176.300 0.226 0.000 0.971 79 D CA 1.236 55.341 54.000 0.176 0.000 0.867 79 D CB -0.819 40.097 40.800 0.193 0.000 0.929 79 D HN 0.231 nan 8.370 nan 0.000 0.492 80 Y N 0.700 120.982 120.300 -0.029 0.000 2.478 80 Y HA 0.431 4.982 4.550 0.002 0.000 0.261 80 Y C 2.092 177.920 175.900 -0.119 0.000 1.127 80 Y CA -0.269 57.796 58.100 -0.059 0.000 1.288 80 Y CB 0.356 38.794 38.460 -0.038 0.000 1.084 80 Y HN 0.113 nan 8.280 nan 0.000 0.530 81 A N -1.097 121.733 122.820 0.016 0.000 3.334 81 A HA 0.179 4.500 4.320 0.002 0.000 0.201 81 A C 0.473 177.800 177.584 -0.428 0.000 2.125 81 A CA 0.354 52.280 52.037 -0.185 0.000 1.573 81 A CB -0.633 18.376 19.000 0.016 0.000 1.197 81 A HN 0.223 nan 8.150 nan 0.000 0.371 82 Y N 0.206 120.549 120.300 0.072 0.000 2.531 82 Y HA 0.424 4.976 4.550 0.002 0.000 0.249 82 Y C 1.553 177.461 175.900 0.015 0.000 1.168 82 Y CA 0.138 58.268 58.100 0.050 0.000 1.226 82 Y CB 0.107 38.612 38.460 0.074 0.000 1.177 82 Y HN 0.910 nan 8.280 nan 0.000 0.527 83 G N 1.343 110.200 108.800 0.095 0.000 2.569 83 G HA2 -0.316 3.645 3.960 0.002 0.000 0.259 83 G HA3 -0.316 3.645 3.960 0.002 0.000 0.259 83 G C 1.172 176.060 174.900 -0.020 0.000 1.263 83 G CA 0.142 45.275 45.100 0.055 0.000 0.928 83 G HN 0.512 nan 8.290 nan 0.000 0.572 84 A N -1.574 121.200 122.820 -0.077 0.000 2.067 84 A HA 0.312 4.633 4.320 0.002 0.000 0.217 84 A C 2.522 179.917 177.584 -0.316 0.000 1.156 84 A CA 2.974 54.820 52.037 -0.319 0.000 0.683 84 A CB -0.616 18.341 19.000 -0.072 0.000 0.808 84 A HN 2.124 nan 8.150 nan 0.000 0.455 85 T N -4.109 110.369 114.554 -0.126 0.000 3.051 85 T HA 0.427 4.778 4.350 0.002 0.000 0.255 85 T C 1.403 176.072 174.700 -0.052 0.000 1.085 85 T CA 1.124 63.174 62.100 -0.084 0.000 1.109 85 T CB -0.371 68.470 68.868 -0.045 0.000 0.921 85 T HN 1.682 nan 8.240 nan 0.000 0.488 86 G N 1.491 110.291 108.800 0.001 0.000 2.575 86 G HA2 -0.291 3.670 3.960 0.002 0.000 0.267 86 G HA3 -0.291 3.670 3.960 0.002 0.000 0.267 86 G C -0.296 174.637 174.900 0.055 0.000 1.264 86 G CA 0.207 45.350 45.100 0.073 0.000 0.935 86 G HN 0.948 nan 8.290 nan 0.000 0.568 87 H N 1.843 120.832 119.070 -0.135 0.000 2.675 87 H HA 0.500 5.057 4.556 0.002 0.000 0.258 87 H C -2.174 173.077 175.328 -0.128 0.000 1.271 87 H CA -1.518 54.427 56.048 -0.172 0.000 1.462 87 H CB 1.294 30.810 29.762 -0.411 0.000 1.467 87 H HN 0.459 nan 8.280 nan 0.000 0.501 88 P HA -0.038 nan 4.420 nan 0.000 0.260 88 P C 0.952 178.289 177.300 0.063 0.000 1.172 88 P CA 1.868 64.985 63.100 0.029 0.000 0.760 88 P CB 0.954 32.652 31.700 -0.004 0.000 0.773 89 G N 3.342 112.156 108.800 0.024 0.000 2.339 89 G HA2 -0.260 3.701 3.960 0.002 0.000 0.209 89 G HA3 -0.260 3.701 3.960 0.002 0.000 0.209 89 G C 0.576 175.460 174.900 -0.026 0.000 1.015 89 G CA 0.327 45.433 45.100 0.009 0.000 0.635 89 G HN 0.586 nan 8.290 nan 0.000 0.499 90 I N -3.143 117.395 120.570 -0.053 0.000 4.228 90 I HA 0.550 4.721 4.170 0.002 0.000 0.298 90 I C 0.132 176.172 176.117 -0.128 0.000 1.206 90 I CA -0.196 61.031 61.300 -0.122 0.000 1.322 90 I CB 0.576 38.433 38.000 -0.238 0.000 1.411 90 I HN -0.020 nan 8.210 nan 0.000 0.454 91 I N 4.950 125.442 120.570 -0.130 0.000 2.410 91 I HA 0.476 4.648 4.170 0.002 0.000 0.286 91 I C -2.531 173.561 176.117 -0.043 0.000 1.009 91 I CA -2.004 59.226 61.300 -0.118 0.000 1.111 91 I CB 1.552 39.390 38.000 -0.271 0.000 1.262 91 I HN 0.007 nan 8.210 nan 0.000 0.443 92 P HA 0.283 nan 4.420 nan 0.000 0.274 92 P C -2.686 174.617 177.300 0.005 0.000 1.237 92 P CA -1.469 61.632 63.100 0.001 0.000 0.793 92 P CB -0.042 31.667 31.700 0.015 0.000 0.977 93 P HA -0.046 nan 4.420 nan 0.000 0.269 93 P C 0.031 177.286 177.300 -0.075 0.000 1.215 93 P CA 0.629 63.633 63.100 -0.159 0.000 0.780 93 P CB -0.123 31.421 31.700 -0.260 0.000 0.898 94 H N -2.113 116.998 119.070 0.069 0.000 2.791 94 H HA -0.163 4.394 4.556 0.002 0.000 0.302 94 H C 0.129 175.496 175.328 0.065 0.000 1.198 94 H CA 0.830 56.915 56.048 0.062 0.000 1.145 94 H CB -2.180 27.607 29.762 0.042 0.000 1.385 94 H HN 0.648 nan 8.280 nan 0.000 0.409 95 A N 1.251 124.161 122.820 0.151 0.000 2.276 95 A HA 0.472 4.793 4.320 0.002 0.000 0.300 95 A C 0.704 178.368 177.584 0.133 0.000 1.235 95 A CA -0.170 51.946 52.037 0.132 0.000 0.867 95 A CB 0.597 19.670 19.000 0.121 0.000 1.137 95 A HN 0.231 nan 8.150 nan 0.000 0.527 96 T N 3.818 118.432 114.554 0.101 0.000 2.817 96 T HA 0.498 4.849 4.350 0.002 0.000 0.293 96 T C -0.013 174.741 174.700 0.089 0.000 0.964 96 T CA 0.155 62.307 62.100 0.086 0.000 1.085 96 T CB 0.173 69.075 68.868 0.056 0.000 0.921 96 T HN 0.453 nan 8.240 nan 0.000 0.502 97 L N 2.898 124.189 121.223 0.115 0.000 2.330 97 L HA 0.740 5.081 4.340 0.002 0.000 0.271 97 L C -0.635 176.314 176.870 0.132 0.000 1.013 97 L CA -1.206 53.716 54.840 0.137 0.000 0.816 97 L CB 1.911 44.128 42.059 0.264 0.000 1.287 97 L HN 0.297 nan 8.230 nan 0.000 0.435 98 V N 2.221 122.178 119.914 0.072 0.000 2.409 98 V HA 0.404 4.525 4.120 0.002 0.000 0.290 98 V C -0.799 175.287 176.094 -0.013 0.000 1.017 98 V CA -0.366 61.967 62.300 0.055 0.000 0.841 98 V CB 1.451 33.274 31.823 0.001 0.000 1.003 98 V HN 0.365 nan 8.190 nan 0.000 0.426 99 F N 2.560 122.426 119.950 -0.139 0.000 2.450 99 F HA 0.500 5.028 4.527 0.002 0.000 0.332 99 F C 0.388 176.117 175.800 -0.118 0.000 1.093 99 F CA -0.668 57.210 58.000 -0.203 0.000 1.003 99 F CB 1.652 40.393 39.000 -0.433 0.000 1.151 99 F HN 0.421 nan 8.300 nan 0.000 0.474 100 D N 3.422 123.853 120.400 0.052 0.000 2.392 100 D HA 0.430 5.072 4.640 0.002 0.000 0.228 100 D C -1.376 175.004 176.300 0.133 0.000 1.074 100 D CA -0.032 54.008 54.000 0.066 0.000 0.838 100 D CB 1.264 42.073 40.800 0.015 0.000 1.067 100 D HN 0.211 nan 8.370 nan 0.000 0.511 101 V N 3.430 123.444 119.914 0.167 0.000 2.680 101 V HA 0.451 4.572 4.120 0.002 0.000 0.309 101 V C -0.085 176.154 176.094 0.241 0.000 1.052 101 V CA -0.891 61.565 62.300 0.258 0.000 0.908 101 V CB 2.042 34.050 31.823 0.308 0.000 1.001 101 V HN 0.513 nan 8.190 nan 0.000 0.431 102 E N 2.658 123.028 120.200 0.284 0.000 2.216 102 E HA 0.411 4.762 4.350 0.002 0.000 0.260 102 E C -1.489 175.249 176.600 0.230 0.000 0.880 102 E CA -0.890 55.642 56.400 0.220 0.000 0.765 102 E CB 1.836 31.655 29.700 0.198 0.000 1.174 102 E HN 0.602 nan 8.360 nan 0.000 0.417 103 L N 6.958 128.285 121.223 0.172 0.000 2.404 103 L HA 0.178 4.519 4.340 0.002 0.000 0.277 103 L C 0.411 177.320 176.870 0.065 0.000 1.184 103 L CA 0.459 55.374 54.840 0.125 0.000 1.013 103 L CB -0.117 41.996 42.059 0.090 0.000 1.318 103 L HN 0.848 nan 8.230 nan 0.000 0.435 104 L N 3.685 124.945 121.223 0.063 0.000 2.046 104 L HA -0.095 4.246 4.340 0.002 0.000 0.208 104 L C 0.871 177.734 176.870 -0.010 0.000 1.077 104 L CA 1.358 56.213 54.840 0.024 0.000 0.747 104 L CB -0.477 41.582 42.059 0.000 0.000 0.896 104 L HN 0.707 nan 8.230 nan 0.000 0.432 105 K N -1.668 118.714 120.400 -0.030 0.000 2.711 105 K HA 0.534 4.856 4.320 0.002 0.000 0.294 105 K C -1.516 175.036 176.600 -0.080 0.000 1.037 105 K CA -0.859 55.397 56.287 -0.052 0.000 0.858 105 K CB 1.313 33.783 32.500 -0.049 0.000 1.521 105 K HN -0.172 nan 8.250 nan 0.000 0.386 106 L N 0.638 121.812 121.223 -0.082 0.000 2.319 106 L HA 0.642 4.983 4.340 0.002 0.000 0.267 106 L C -0.571 176.245 176.870 -0.090 0.000 1.011 106 L CA -0.520 54.259 54.840 -0.101 0.000 0.818 106 L CB 1.995 44.001 42.059 -0.088 0.000 1.316 106 L HN 0.993 nan 8.230 nan 0.000 0.432 107 E N 0.000 120.139 120.200 -0.102 0.000 2.725 107 E HA 0.000 4.351 4.350 0.002 0.000 0.291 107 E CA 0.000 56.349 56.400 -0.084 0.000 0.976 107 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440