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 1fap_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.424 174.900 -0.794 0.000 0.946 1 G CA 0.000 44.557 45.100 -0.904 0.000 0.502 2 V N -0.892 118.734 119.914 -0.479 0.000 2.577 2 V HA 0.675 nan 4.120 nan 0.000 0.303 2 V C -1.877 174.160 176.094 -0.096 0.000 1.042 2 V CA -2.631 59.553 62.300 -0.193 0.000 0.872 2 V CB 2.834 34.631 31.823 -0.045 0.000 0.998 2 V HN 0.109 8.065 8.190 -0.391 0.000 0.423 3 Q N 8.966 128.732 119.800 -0.056 0.000 2.325 3 Q HA 0.393 nan 4.340 nan 0.000 0.262 3 Q C -1.865 174.125 176.000 -0.016 0.000 0.968 3 Q CA -1.444 54.340 55.803 -0.033 0.000 0.877 3 Q CB 2.393 31.114 28.738 -0.028 0.000 1.253 3 Q HN 0.695 8.824 8.270 -0.043 0.115 0.448 4 V N 6.925 126.831 119.914 -0.013 0.000 2.398 4 V HA 0.468 nan 4.120 nan 0.000 0.286 4 V C -0.804 175.287 176.094 -0.004 0.000 1.026 4 V CA -1.030 61.264 62.300 -0.010 0.000 0.868 4 V CB 0.104 31.924 31.823 -0.006 0.000 0.982 4 V HN 0.522 8.704 8.190 -0.012 0.000 0.443 5 E N 6.441 126.638 120.200 -0.005 0.000 2.244 5 E HA 0.349 nan 4.350 nan 0.000 0.260 5 E C -0.362 176.237 176.600 -0.003 0.000 0.884 5 E CA -1.715 54.684 56.400 -0.002 0.000 0.777 5 E CB 2.771 32.470 29.700 -0.002 0.000 1.197 5 E HN 0.572 8.928 8.360 -0.007 0.000 0.416 6 T N 6.331 120.885 114.554 -0.001 0.000 2.866 6 T HA -0.111 nan 4.350 nan 0.000 0.293 6 T C -0.388 174.310 174.700 -0.003 0.000 1.005 6 T CA 2.195 64.293 62.100 -0.003 0.000 1.162 6 T CB -0.213 68.654 68.868 -0.000 0.000 0.968 6 T HN 0.740 8.982 8.240 0.002 0.000 0.530 7 I N 6.947 127.515 120.570 -0.004 0.000 3.265 7 I HA 0.018 nan 4.170 nan 0.000 0.282 7 I C 0.192 176.307 176.117 -0.003 0.000 1.207 7 I CA 1.077 62.375 61.300 -0.003 0.000 1.449 7 I CB 1.402 39.401 38.000 -0.001 0.000 1.121 7 I HN 0.758 8.868 8.210 -0.005 0.098 0.442 8 S N -1.745 113.952 115.700 -0.005 0.000 2.590 8 S HA 0.335 nan 4.470 nan 0.000 0.286 8 S C -2.596 171.996 174.600 -0.013 0.000 1.147 8 S CA -2.282 55.914 58.200 -0.006 0.000 0.963 8 S CB 1.289 64.487 63.200 -0.004 0.000 1.124 8 S HN -0.260 8.046 8.310 -0.006 0.000 0.458 9 P HA 0.148 nan 4.420 nan 0.000 0.277 9 P C -1.354 175.925 177.300 -0.036 0.000 1.240 9 P CA -0.481 62.605 63.100 -0.023 0.000 0.798 9 P CB 0.835 32.526 31.700 -0.015 0.000 0.979 10 G N 0.743 109.508 108.800 -0.060 0.000 2.702 10 G HA2 0.334 nan 3.960 nan 0.000 0.254 10 G HA3 0.334 nan 3.960 nan 0.000 0.254 10 G C -0.383 174.466 174.900 -0.084 0.000 1.380 10 G CA -1.463 43.589 45.100 -0.081 0.000 1.042 10 G HN -0.300 7.951 8.290 -0.065 0.000 0.557 11 D N -2.630 117.707 120.400 -0.105 0.000 2.269 11 D HA -0.208 nan 4.640 nan 0.000 0.208 11 D C 1.575 177.825 176.300 -0.082 0.000 0.963 11 D CA 0.284 54.236 54.000 -0.081 0.000 0.864 11 D CB 0.475 41.231 40.800 -0.073 0.000 0.936 11 D HN -0.405 7.895 8.370 -0.115 0.000 0.505 12 G N -1.406 107.291 108.800 -0.171 0.000 2.160 12 G HA2 -0.335 nan 3.960 nan 0.000 0.251 12 G HA3 -0.335 nan 3.960 nan 0.000 0.251 12 G C 0.052 174.991 174.900 0.064 0.000 1.008 12 G CA 1.103 46.140 45.100 -0.105 0.000 0.724 12 G HN -0.264 7.840 8.290 -0.248 0.037 0.514 13 R N -6.157 114.313 120.500 -0.051 0.000 2.702 13 R HA 0.163 nan 4.340 nan 0.000 0.223 13 R C 0.077 176.461 176.300 0.139 0.000 0.953 13 R CA 0.439 56.663 56.100 0.207 0.000 1.068 13 R CB 1.501 31.874 30.300 0.122 0.000 1.600 13 R HN -0.036 8.383 8.270 -0.163 -0.247 0.602 14 T N 6.717 121.193 114.554 -0.131 0.000 3.414 14 T HA 0.269 nan 4.350 nan 0.000 0.304 14 T C -1.608 172.937 174.700 -0.258 0.000 1.241 14 T CA 0.684 62.721 62.100 -0.105 0.000 1.076 14 T CB -1.812 66.996 68.868 -0.099 0.000 1.134 14 T HN -0.200 8.237 8.240 -0.149 -0.287 0.759 15 F N 5.181 125.126 119.950 -0.008 0.000 2.377 15 F HA 0.257 nan 4.527 nan 0.000 0.328 15 F C -1.714 174.077 175.800 -0.014 0.000 1.094 15 F CA -3.142 54.853 58.000 -0.008 0.000 1.093 15 F CB 0.217 39.215 39.000 -0.004 0.000 1.214 15 F HN -0.568 7.931 8.300 0.391 0.036 0.518 16 P HA -0.049 nan 4.420 nan 0.000 0.273 16 P C -1.690 175.648 177.300 0.064 0.000 1.319 16 P CA -0.505 62.628 63.100 0.055 0.000 0.885 16 P CB -0.213 31.498 31.700 0.019 0.000 1.015 17 K N 5.454 125.880 120.400 0.044 0.000 2.448 17 K HA -0.139 nan 4.320 nan 0.000 0.278 17 K C 0.343 176.944 176.600 0.002 0.000 1.009 17 K CA 0.013 56.316 56.287 0.027 0.000 0.995 17 K CB 0.725 33.236 32.500 0.018 0.000 0.917 17 K HN 0.414 8.950 8.250 0.041 -0.261 0.481 18 R N 4.463 124.966 120.500 0.005 0.000 2.486 18 R HA -0.514 nan 4.340 nan 0.000 0.304 18 R C 0.784 177.073 176.300 -0.019 0.000 0.913 18 R CA 2.098 58.196 56.100 -0.003 0.000 1.124 18 R CB -0.366 29.936 30.300 0.004 0.000 0.891 18 R HN 0.468 8.746 8.270 0.012 0.000 0.410 19 G N 6.291 115.070 108.800 -0.036 0.000 2.179 19 G HA2 -0.416 nan 3.960 nan 0.000 0.220 19 G HA3 -0.416 nan 3.960 nan 0.000 0.220 19 G C -1.046 173.813 174.900 -0.069 0.000 0.990 19 G CA -0.582 44.490 45.100 -0.046 0.000 0.646 19 G HN 0.668 8.933 8.290 -0.041 0.000 0.517 20 Q N 0.003 119.750 119.800 -0.088 0.000 2.212 20 Q HA 0.159 nan 4.340 nan 0.000 0.238 20 Q C -0.650 175.239 176.000 -0.185 0.000 0.955 20 Q CA -1.297 54.441 55.803 -0.109 0.000 0.906 20 Q CB 1.769 30.455 28.738 -0.088 0.000 1.215 20 Q HN -0.388 7.777 8.270 -0.076 0.059 0.478 21 T N 3.088 117.537 114.554 -0.174 0.000 2.738 21 T HA 0.360 nan 4.350 nan 0.000 0.298 21 T C -0.473 174.086 174.700 -0.234 0.000 0.962 21 T CA 0.388 62.348 62.100 -0.234 0.000 0.972 21 T CB -0.467 68.306 68.868 -0.159 0.000 0.928 21 T HN -0.067 7.985 8.240 -0.126 0.112 0.474 22 C N 9.385 128.457 119.300 -0.380 0.000 2.464 22 C HA 0.422 nan 4.460 nan 0.000 0.370 22 C C -0.238 174.724 174.990 -0.046 0.000 1.267 22 C CA -0.445 58.446 59.018 -0.212 0.000 1.781 22 C CB -1.628 25.963 27.740 -0.249 0.000 2.431 22 C HN 0.687 8.527 8.230 -0.651 0.000 0.556 23 V N 7.300 127.215 119.914 0.001 0.000 2.406 23 V HA 0.576 nan 4.120 nan 0.000 0.272 23 V C -0.995 175.174 176.094 0.126 0.000 1.043 23 V CA 0.162 62.494 62.300 0.053 0.000 0.915 23 V CB -0.295 31.525 31.823 -0.006 0.000 0.988 23 V HN 0.408 8.581 8.190 -0.028 0.000 0.466 24 V N 2.744 122.809 119.914 0.251 0.000 3.007 24 V HA 0.809 nan 4.120 nan 0.000 0.311 24 V C -2.090 174.208 176.094 0.340 0.000 1.120 24 V CA -2.484 60.003 62.300 0.311 0.000 0.980 24 V CB 3.826 35.926 31.823 0.461 0.000 1.033 24 V HN 0.988 9.365 8.190 0.311 0.000 0.429 25 H N 3.530 122.757 119.070 0.261 0.000 2.481 25 H HA 0.916 nan 4.556 nan 0.000 0.333 25 H C -1.774 173.691 175.328 0.229 0.000 1.066 25 H CA -2.225 53.940 56.048 0.196 0.000 1.209 25 H CB 2.564 32.380 29.762 0.090 0.000 1.445 25 H HN 0.119 8.585 8.280 0.311 0.000 0.488 26 Y N 1.237 121.728 120.300 0.318 0.000 2.545 26 Y HA 0.697 nan 4.550 nan 0.000 0.348 26 Y C -2.405 173.577 175.900 0.138 0.000 1.002 26 Y CA -2.743 55.504 58.100 0.244 0.000 1.039 26 Y CB 2.433 41.142 38.460 0.415 0.000 1.271 26 Y HN 0.495 8.820 8.280 0.075 0.000 0.467 27 T N 3.736 118.359 114.554 0.115 0.000 2.809 27 T HA 0.517 nan 4.350 nan 0.000 0.284 27 T C -1.284 173.425 174.700 0.016 0.000 0.992 27 T CA -0.857 61.224 62.100 -0.031 0.000 0.957 27 T CB 1.319 70.122 68.868 -0.108 0.000 0.942 27 T HN 0.554 8.922 8.240 0.213 0.000 0.439 28 G N 4.400 113.066 108.800 -0.222 0.000 2.356 28 G HA2 0.992 nan 3.960 nan 0.000 0.322 28 G HA3 0.992 nan 3.960 nan 0.000 0.322 28 G C -2.669 171.415 174.900 -1.359 0.000 1.125 28 G CA -1.602 42.838 45.100 -1.099 0.000 0.885 28 G HN 1.084 9.234 8.290 -0.068 0.099 0.467 29 M N 0.454 119.488 119.600 -0.945 0.000 2.531 29 M HA 0.906 nan 4.480 nan 0.000 0.286 29 M C -1.623 174.657 176.300 -0.034 0.000 1.232 29 M CA -1.089 53.971 55.300 -0.400 0.000 0.877 29 M CB 4.135 36.603 32.600 -0.220 0.000 1.726 29 M HN 0.973 8.735 8.290 -0.880 0.000 0.463 30 L N 0.041 121.373 121.223 0.181 0.000 2.472 30 L HA -0.028 nan 4.340 nan 0.000 0.260 30 L C 1.006 177.912 176.870 0.059 0.000 1.209 30 L CA 0.077 55.007 54.840 0.151 0.000 0.817 30 L CB 0.042 42.183 42.059 0.137 0.000 1.106 30 L HN 0.553 8.919 8.230 0.226 0.000 0.479 31 E N 1.583 121.816 120.200 0.055 0.000 2.136 31 E HA -0.533 nan 4.350 nan 0.000 0.202 31 E C -0.169 176.441 176.600 0.018 0.000 1.019 31 E CA 3.352 59.771 56.400 0.032 0.000 0.819 31 E CB 0.080 29.803 29.700 0.037 0.000 0.739 31 E HN -0.042 8.362 8.360 0.072 0.000 0.458 32 D N -6.005 114.408 120.400 0.022 0.000 2.363 32 D HA -0.066 nan 4.640 nan 0.000 0.226 32 D C 0.845 177.147 176.300 0.004 0.000 1.020 32 D CA -0.139 53.869 54.000 0.013 0.000 0.892 32 D CB -0.768 40.042 40.800 0.017 0.000 0.900 32 D HN -0.290 8.073 8.370 0.033 0.027 0.531 33 G N -0.480 108.318 108.800 -0.003 0.000 2.175 33 G HA2 -0.355 nan 3.960 nan 0.000 0.244 33 G HA3 -0.355 nan 3.960 nan 0.000 0.244 33 G C -0.494 174.395 174.900 -0.019 0.000 0.982 33 G CA -0.233 44.854 45.100 -0.021 0.000 0.641 33 G HN 0.280 8.379 8.290 -0.001 0.191 0.527 34 K N 2.408 122.813 120.400 0.009 0.000 2.307 34 K HA -0.181 nan 4.320 nan 0.000 0.285 34 K C -0.678 175.940 176.600 0.030 0.000 1.073 34 K CA -0.389 55.915 56.287 0.028 0.000 0.996 34 K CB -0.057 32.477 32.500 0.056 0.000 0.994 34 K HN -0.627 7.723 8.250 0.019 -0.088 0.452 35 K N 7.278 127.666 120.400 -0.021 0.000 2.484 35 K HA -0.197 nan 4.320 nan 0.000 0.280 35 K C -0.089 176.535 176.600 0.040 0.000 1.013 35 K CA 1.525 57.764 56.287 -0.080 0.000 1.029 35 K CB 0.373 32.825 32.500 -0.080 0.000 0.902 35 K HN -0.017 8.218 8.250 -0.025 0.000 0.481 36 F N 3.073 123.010 119.950 -0.022 0.000 2.711 36 F HA 0.324 nan 4.527 nan 0.000 0.296 36 F C -0.643 175.173 175.800 0.027 0.000 1.096 36 F CA -1.015 56.984 58.000 -0.000 0.000 1.280 36 F CB 1.247 40.246 39.000 -0.001 0.000 1.060 36 F HN 0.428 8.444 8.300 -0.472 0.000 0.608 37 D N 0.775 121.159 120.400 -0.026 0.000 2.937 37 D HA 0.189 nan 4.640 nan 0.000 0.215 37 D C -2.713 173.524 176.300 -0.105 0.000 1.274 37 D CA 0.242 54.294 54.000 0.085 0.000 0.869 37 D CB 3.006 44.062 40.800 0.426 0.000 1.675 37 D HN -0.687 7.381 8.370 -0.503 0.000 0.538 38 S N 2.023 117.615 115.700 -0.181 0.000 2.572 38 S HA 0.462 nan 4.470 nan 0.000 0.274 38 S C 0.453 174.814 174.600 -0.398 0.000 1.150 38 S CA -2.472 55.493 58.200 -0.391 0.000 0.944 38 S CB 2.033 65.077 63.200 -0.260 0.000 1.071 38 S HN -0.067 8.181 8.310 -0.103 0.000 0.479 39 S N 7.774 123.108 115.700 -0.610 0.000 2.453 39 S HA -0.117 nan 4.470 nan 0.000 0.231 39 S C 1.691 176.209 174.600 -0.137 0.000 1.005 39 S CA 2.659 60.727 58.200 -0.220 0.000 0.949 39 S CB 0.012 63.220 63.200 0.013 0.000 0.774 39 S HN 0.756 8.409 8.310 -1.095 0.000 0.510 40 R N 0.389 120.661 120.500 -0.380 0.000 2.148 40 R HA -0.177 nan 4.340 nan 0.000 0.223 40 R C 0.958 177.131 176.300 -0.212 0.000 1.088 40 R CA 2.508 58.325 56.100 -0.472 0.000 0.985 40 R CB -0.200 29.803 30.300 -0.494 0.000 0.880 40 R HN -0.464 7.515 8.270 -0.396 0.053 0.451 41 D N -1.037 119.269 120.400 -0.157 0.000 2.183 41 D HA -0.091 nan 4.640 nan 0.000 0.203 41 D C 1.206 177.479 176.300 -0.044 0.000 0.969 41 D CA 2.271 56.218 54.000 -0.088 0.000 0.842 41 D CB -0.340 40.414 40.800 -0.076 0.000 0.957 41 D HN -0.502 7.739 8.370 -0.189 0.016 0.484 42 R N -3.612 116.871 120.500 -0.028 0.000 2.240 42 R HA 0.011 nan 4.340 nan 0.000 0.203 42 R C 0.089 176.414 176.300 0.042 0.000 1.011 42 R CA 0.133 56.243 56.100 0.017 0.000 1.007 42 R CB 0.560 30.886 30.300 0.042 0.000 0.911 42 R HN -0.684 7.555 8.270 -0.052 0.000 0.468 43 N N -2.323 116.402 118.700 0.042 0.000 2.780 43 N HA -0.312 nan 4.740 nan 0.000 0.247 43 N C -1.680 173.931 175.510 0.169 0.000 1.076 43 N CA 1.016 54.118 53.050 0.087 0.000 0.688 43 N CB -0.899 37.618 38.487 0.050 0.000 0.957 43 N HN -0.397 7.805 8.380 -0.008 0.173 0.551 44 K N -2.066 118.501 120.400 0.279 0.000 2.651 44 K HA 0.424 nan 4.320 nan 0.000 0.259 44 K C -2.872 173.851 176.600 0.205 0.000 1.017 44 K CA -2.013 54.390 56.287 0.193 0.000 0.897 44 K CB 2.735 35.317 32.500 0.137 0.000 1.262 44 K HN -0.237 8.218 8.250 0.341 0.000 0.460 45 P HA 0.221 nan 4.420 nan 0.000 0.271 45 P C -1.542 175.859 177.300 0.168 0.000 1.216 45 P CA -0.035 62.970 63.100 -0.159 0.000 0.776 45 P CB 0.315 31.845 31.700 -0.284 0.000 0.881 46 F N 5.360 125.400 119.950 0.150 0.000 2.394 46 F HA 0.170 nan 4.527 nan 0.000 0.340 46 F C -1.677 174.264 175.800 0.236 0.000 1.105 46 F CA -0.692 57.455 58.000 0.245 0.000 1.124 46 F CB 2.721 41.985 39.000 0.440 0.000 1.145 46 F HN 0.734 9.299 8.300 0.442 0.000 0.505 47 K N 6.244 126.400 120.400 -0.407 0.000 2.378 47 K HA 0.685 nan 4.320 nan 0.000 0.252 47 K C -1.509 174.807 176.600 -0.474 0.000 0.931 47 K CA -1.147 54.961 56.287 -0.298 0.000 0.794 47 K CB 2.868 35.267 32.500 -0.168 0.000 1.181 47 K HN 0.059 7.966 8.250 -0.573 0.000 0.425 48 F N -0.724 118.991 119.950 -0.391 0.000 2.654 48 F HA 0.430 nan 4.527 nan 0.000 0.308 48 F C -2.619 173.123 175.800 -0.097 0.000 1.108 48 F CA -2.019 55.815 58.000 -0.278 0.000 0.957 48 F CB 3.088 41.934 39.000 -0.257 0.000 1.309 48 F HN 0.490 8.683 8.300 -0.179 0.000 0.446 49 M N 1.355 120.782 119.600 -0.289 0.000 2.180 49 M HA 0.416 nan 4.480 nan 0.000 0.358 49 M C -1.418 174.726 176.300 -0.260 0.000 1.233 49 M CA -0.841 54.274 55.300 -0.307 0.000 1.114 49 M CB 1.624 34.151 32.600 -0.121 0.000 1.594 49 M HN -0.140 8.363 8.290 -0.049 -0.243 0.467 50 L N 7.382 128.419 121.223 -0.309 0.000 2.278 50 L HA 0.003 nan 4.340 nan 0.000 0.287 50 L C -1.315 175.572 176.870 0.029 0.000 1.072 50 L CA -0.248 54.547 54.840 -0.075 0.000 0.819 50 L CB 0.462 42.464 42.059 -0.094 0.000 1.176 50 L HN 0.377 8.400 8.230 -0.344 0.000 0.435 51 G N 5.308 114.170 108.800 0.104 0.000 2.380 51 G HA2 -0.231 nan 3.960 nan 0.000 0.197 51 G HA3 -0.231 nan 3.960 nan 0.000 0.197 51 G C 0.657 175.589 174.900 0.054 0.000 1.001 51 G CA 0.484 45.623 45.100 0.064 0.000 0.668 51 G HN -0.013 8.659 8.290 0.193 -0.266 0.483 52 K N 1.872 122.310 120.400 0.063 0.000 2.665 52 K HA 0.081 nan 4.320 nan 0.000 0.214 52 K C -0.483 176.145 176.600 0.047 0.000 1.032 52 K CA -1.930 54.384 56.287 0.044 0.000 1.198 52 K CB -1.925 30.597 32.500 0.037 0.000 0.941 52 K HN -0.341 7.896 8.250 0.080 0.062 0.491 53 Q N -2.478 117.351 119.800 0.049 0.000 2.408 53 Q HA -0.359 nan 4.340 nan 0.000 0.290 53 Q C -0.108 175.907 176.000 0.025 0.000 1.221 53 Q CA 1.271 57.090 55.803 0.027 0.000 0.895 53 Q CB -2.089 26.651 28.738 0.002 0.000 1.241 53 Q HN -0.229 8.027 8.270 0.050 0.044 0.494 54 E N -2.753 117.489 120.200 0.070 0.000 2.216 54 E HA -0.153 nan 4.350 nan 0.000 0.192 54 E C -0.346 176.235 176.600 -0.032 0.000 0.988 54 E CA 1.101 57.537 56.400 0.059 0.000 0.834 54 E CB 0.796 30.591 29.700 0.157 0.000 0.772 54 E HN 0.588 8.985 8.360 0.120 0.035 0.479 55 V N -7.784 112.072 119.914 -0.096 0.000 3.158 55 V HA 0.252 nan 4.120 nan 0.000 0.315 55 V C -1.110 174.833 176.094 -0.252 0.000 1.148 55 V CA -3.260 58.852 62.300 -0.312 0.000 1.042 55 V CB 2.659 34.101 31.823 -0.635 0.000 1.101 55 V HN -0.707 7.444 8.190 -0.005 0.036 0.448 56 I N -5.861 114.481 120.570 -0.380 0.000 2.993 56 I HA 0.118 nan 4.170 nan 0.000 0.286 56 I C 0.762 176.815 176.117 -0.107 0.000 1.215 56 I CA -0.142 60.978 61.300 -0.300 0.000 1.393 56 I CB 0.373 38.080 38.000 -0.487 0.000 1.371 56 I HN -0.289 7.580 8.210 -0.569 0.000 0.602 57 R N 3.787 124.237 120.500 -0.084 0.000 2.081 57 R HA -0.375 nan 4.340 nan 0.000 0.235 57 R C 2.023 178.404 176.300 0.135 0.000 1.131 57 R CA 3.301 59.378 56.100 -0.039 0.000 0.960 57 R CB -0.173 29.987 30.300 -0.233 0.000 0.856 57 R HN 0.726 8.913 8.270 -0.138 0.000 0.436 58 G N -3.313 105.635 108.800 0.247 0.000 2.462 58 G HA2 -0.274 nan 3.960 nan 0.000 0.220 58 G HA3 -0.274 nan 3.960 nan 0.000 0.220 58 G C 1.259 176.258 174.900 0.165 0.000 1.121 58 G CA 1.894 47.161 45.100 0.278 0.000 0.758 58 G HN 0.372 8.684 8.290 0.203 0.100 0.559 59 W N 1.103 122.339 121.300 -0.108 0.000 2.443 59 W HA -0.160 nan 4.660 nan 0.000 0.296 59 W C 2.038 178.533 176.519 -0.041 0.000 1.202 59 W CA 3.656 60.896 57.345 -0.175 0.000 1.312 59 W CB 0.102 29.316 29.460 -0.409 0.000 1.120 59 W HN -0.628 7.616 8.180 0.284 0.107 0.536 60 E N -0.438 119.895 120.200 0.222 0.000 2.038 60 E HA -0.394 nan 4.350 nan 0.000 0.195 60 E C 2.526 179.222 176.600 0.161 0.000 1.000 60 E CA 3.693 60.215 56.400 0.205 0.000 0.803 60 E CB -0.244 29.531 29.700 0.125 0.000 0.750 60 E HN -0.288 8.115 8.360 0.189 0.070 0.448 61 E N -3.125 117.158 120.200 0.138 0.000 2.170 61 E HA -0.152 nan 4.350 nan 0.000 0.191 61 E C 2.640 179.295 176.600 0.091 0.000 0.981 61 E CA 1.666 58.140 56.400 0.124 0.000 0.830 61 E CB -0.071 29.733 29.700 0.173 0.000 0.775 61 E HN 0.072 8.521 8.360 0.148 0.000 0.470 62 G N 0.341 109.176 108.800 0.058 0.000 2.484 62 G HA2 -0.248 nan 3.960 nan 0.000 0.215 62 G HA3 -0.248 nan 3.960 nan 0.000 0.215 62 G C 1.781 176.665 174.900 -0.026 0.000 1.219 62 G CA 1.935 47.024 45.100 -0.019 0.000 0.791 62 G HN -0.147 8.078 8.290 0.080 0.113 0.550 63 V N 3.209 123.098 119.914 -0.042 0.000 2.490 63 V HA -0.293 nan 4.120 nan 0.000 0.250 63 V C 2.496 178.647 176.094 0.096 0.000 1.061 63 V CA 2.915 65.221 62.300 0.010 0.000 1.064 63 V CB -1.062 30.835 31.823 0.123 0.000 0.670 63 V HN -0.168 7.883 8.190 -0.053 0.107 0.461 64 A N -0.528 122.366 122.820 0.124 0.000 2.076 64 A HA -0.283 nan 4.320 nan 0.000 0.220 64 A C 1.187 178.877 177.584 0.176 0.000 1.160 64 A CA 2.804 54.922 52.037 0.135 0.000 0.653 64 A CB -0.706 18.360 19.000 0.110 0.000 0.801 64 A HN -0.322 7.907 8.150 0.131 0.000 0.455 65 Q N -4.235 115.654 119.800 0.148 0.000 2.432 65 Q HA -0.138 nan 4.340 nan 0.000 0.205 65 Q C 0.122 176.282 176.000 0.266 0.000 0.945 65 Q CA 0.338 56.259 55.803 0.197 0.000 0.924 65 Q CB 0.591 29.394 28.738 0.108 0.000 1.016 65 Q HN -0.317 7.860 8.270 0.101 0.154 0.503 66 M N -1.069 118.613 119.600 0.138 0.000 2.288 66 M HA -0.022 nan 4.480 nan 0.000 0.334 66 M C -0.875 175.323 176.300 -0.170 0.000 1.150 66 M CA 0.544 55.846 55.300 0.003 0.000 1.118 66 M CB 1.993 34.577 32.600 -0.027 0.000 1.501 66 M HN -0.400 7.772 8.290 0.124 0.193 0.462 67 S N -0.583 114.905 115.700 -0.354 0.000 2.621 67 S HA 0.706 nan 4.470 nan 0.000 0.302 67 S C -0.175 174.267 174.600 -0.264 0.000 1.093 67 S CA -1.345 56.530 58.200 -0.542 0.000 1.017 67 S CB 2.581 65.265 63.200 -0.860 0.000 1.077 67 S HN 0.218 8.653 8.310 -0.252 -0.276 0.517 68 V N 0.998 120.782 119.914 -0.216 0.000 2.557 68 V HA -0.267 nan 4.120 nan 0.000 0.301 68 V C 0.588 176.625 176.094 -0.094 0.000 1.026 68 V CA 2.365 64.595 62.300 -0.117 0.000 1.137 68 V CB -1.942 29.828 31.823 -0.089 0.000 0.917 68 V HN 0.248 8.283 8.190 -0.259 0.000 0.484 69 G N 6.335 115.100 108.800 -0.059 0.000 2.307 69 G HA2 -0.394 nan 3.960 nan 0.000 0.210 69 G HA3 -0.394 nan 3.960 nan 0.000 0.210 69 G C -1.313 173.566 174.900 -0.035 0.000 1.005 69 G CA -0.115 44.961 45.100 -0.041 0.000 0.634 69 G HN 0.511 8.773 8.290 -0.046 0.000 0.496 70 Q N 2.397 122.164 119.800 -0.054 0.000 2.332 70 Q HA -0.104 nan 4.340 nan 0.000 0.263 70 Q C -1.819 174.167 176.000 -0.022 0.000 0.979 70 Q CA 0.373 56.149 55.803 -0.045 0.000 0.885 70 Q CB 1.247 29.943 28.738 -0.069 0.000 1.218 70 Q HN -0.296 7.853 8.270 -0.078 0.074 0.405 71 R N 5.055 125.548 120.500 -0.012 0.000 2.445 71 R HA 0.710 nan 4.340 nan 0.000 0.308 71 R C -2.309 173.987 176.300 -0.007 0.000 0.961 71 R CA -1.433 54.667 56.100 -0.000 0.000 0.862 71 R CB 2.920 33.225 30.300 0.010 0.000 1.144 71 R HN 0.787 8.937 8.270 -0.013 0.113 0.447 72 A N 5.249 128.062 122.820 -0.010 0.000 2.556 72 A HA 0.703 nan 4.320 nan 0.000 0.294 72 A C -3.083 174.496 177.584 -0.010 0.000 1.091 72 A CA -1.415 50.612 52.037 -0.016 0.000 0.704 72 A CB 4.448 23.429 19.000 -0.032 0.000 1.300 72 A HN 0.856 9.002 8.150 -0.007 0.000 0.406 73 K N 0.806 121.203 120.400 -0.005 0.000 2.265 73 K HA 0.712 nan 4.320 nan 0.000 0.267 73 K C -1.783 174.821 176.600 0.007 0.000 0.994 73 K CA -1.355 54.937 56.287 0.008 0.000 0.860 73 K CB 1.864 34.367 32.500 0.005 0.000 1.099 73 K HN 0.041 8.287 8.250 -0.006 0.000 0.448 74 L N 8.047 129.287 121.223 0.028 0.000 2.265 74 L HA 0.446 nan 4.340 nan 0.000 0.289 74 L C -1.483 175.438 176.870 0.084 0.000 1.033 74 L CA -0.722 54.138 54.840 0.034 0.000 0.814 74 L CB 1.123 43.178 42.059 -0.006 0.000 1.203 74 L HN 1.014 9.173 8.230 0.053 0.103 0.423 75 T N 8.731 123.313 114.554 0.047 0.000 2.781 75 T HA 0.452 nan 4.350 nan 0.000 0.305 75 T C -1.043 173.685 174.700 0.048 0.000 1.001 75 T CA 0.263 62.393 62.100 0.050 0.000 0.950 75 T CB -0.227 68.652 68.868 0.018 0.000 0.955 75 T HN 0.826 8.980 8.240 0.020 0.098 0.471 76 I N 9.101 129.735 120.570 0.107 0.000 2.328 76 I HA 0.471 nan 4.170 nan 0.000 0.287 76 I C -1.307 174.863 176.117 0.089 0.000 1.012 76 I CA -1.206 60.158 61.300 0.106 0.000 1.195 76 I CB 1.298 39.435 38.000 0.228 0.000 1.350 76 I HN 0.994 9.292 8.210 0.147 0.000 0.464 77 S N 7.681 123.393 115.700 0.019 0.000 2.576 77 S HA 0.326 nan 4.470 nan 0.000 0.276 77 S C -0.270 174.391 174.600 0.101 0.000 1.339 77 S CA -1.947 56.279 58.200 0.043 0.000 1.039 77 S CB 0.132 63.327 63.200 -0.008 0.000 0.902 77 S HN -0.121 8.151 8.310 -0.064 0.000 0.516 78 P HA -0.270 nan 4.420 nan 0.000 0.217 78 P C 0.446 177.816 177.300 0.117 0.000 1.148 78 P CA 2.637 65.808 63.100 0.118 0.000 0.834 78 P CB -0.171 31.604 31.700 0.123 0.000 0.783 79 D N -0.282 120.208 120.400 0.150 0.000 2.106 79 D HA -0.270 nan 4.640 nan 0.000 0.191 79 D C 1.380 177.822 176.300 0.238 0.000 0.997 79 D CA 2.825 56.938 54.000 0.188 0.000 0.834 79 D CB -1.181 39.771 40.800 0.252 0.000 0.956 79 D HN 0.351 8.786 8.370 0.141 0.020 0.448 80 Y N -1.481 118.822 120.300 0.004 0.000 2.471 80 Y HA -0.089 nan 4.550 nan 0.000 0.321 80 Y C -1.609 174.257 175.900 -0.056 0.000 1.195 80 Y CA -0.142 57.950 58.100 -0.013 0.000 1.272 80 Y CB -0.856 37.612 38.460 0.012 0.000 1.097 80 Y HN -0.249 8.166 8.280 0.382 0.094 0.507 81 A N 0.659 123.506 122.820 0.045 0.000 2.841 81 A HA 0.301 nan 4.320 nan 0.000 0.188 81 A C -1.036 176.376 177.584 -0.286 0.000 1.149 81 A CA 0.177 52.111 52.037 -0.172 0.000 1.384 81 A CB 0.543 19.530 19.000 -0.022 0.000 1.874 81 A HN -0.450 7.557 8.150 0.068 0.184 0.643 82 Y N -0.317 120.002 120.300 0.031 0.000 2.524 82 Y HA 0.107 nan 4.550 nan 0.000 0.266 82 Y C 0.548 176.430 175.900 -0.029 0.000 1.180 82 Y CA -0.324 57.771 58.100 -0.008 0.000 1.244 82 Y CB 0.264 38.712 38.460 -0.020 0.000 1.125 82 Y HN 0.196 8.532 8.280 0.093 0.000 0.524 83 G N -0.363 108.480 108.800 0.071 0.000 2.598 83 G HA2 -0.485 nan 3.960 nan 0.000 0.269 83 G HA3 -0.485 nan 3.960 nan 0.000 0.269 83 G C -0.079 174.730 174.900 -0.151 0.000 1.289 83 G CA 0.330 45.425 45.100 -0.009 0.000 0.926 83 G HN -0.245 8.006 8.290 0.065 0.078 0.567 84 A N 0.429 123.099 122.820 -0.250 0.000 2.015 84 A HA -0.088 nan 4.320 nan 0.000 0.219 84 A C 0.742 178.158 177.584 -0.280 0.000 1.163 84 A CA 2.645 54.360 52.037 -0.537 0.000 0.646 84 A CB -0.291 18.540 19.000 -0.282 0.000 0.806 84 A HN 0.457 8.529 8.150 -0.130 0.000 0.448 85 T N -7.531 106.953 114.554 -0.117 0.000 3.023 85 T HA -0.050 nan 4.350 nan 0.000 0.266 85 T C 1.369 176.044 174.700 -0.042 0.000 1.093 85 T CA -0.059 62.008 62.100 -0.055 0.000 1.129 85 T CB 0.009 68.869 68.868 -0.013 0.000 0.899 85 T HN -0.305 7.850 8.240 -0.083 0.036 0.491 86 G N 3.645 112.437 108.800 -0.012 0.000 2.566 86 G HA2 -0.433 nan 3.960 nan 0.000 0.280 86 G HA3 -0.433 nan 3.960 nan 0.000 0.280 86 G C -1.932 172.953 174.900 -0.024 0.000 1.225 86 G CA 0.214 45.315 45.100 0.002 0.000 0.966 86 G HN -0.187 8.067 8.290 -0.008 0.031 0.560 87 H N 0.972 119.879 119.070 -0.271 0.000 3.275 87 H HA 0.362 nan 4.556 nan 0.000 0.326 87 H C -2.781 172.399 175.328 -0.246 0.000 1.096 87 H CA -1.912 53.935 56.048 -0.334 0.000 1.579 87 H CB 2.124 31.487 29.762 -0.665 0.000 1.834 87 H HN 0.338 8.452 8.280 -0.120 0.094 0.510 88 P HA 0.015 nan 4.420 nan 0.000 0.271 88 P C -0.396 176.777 177.300 -0.212 0.000 1.226 88 P CA 0.712 63.670 63.100 -0.236 0.000 0.765 88 P CB 0.281 31.862 31.700 -0.198 0.000 0.835 89 G N 3.392 112.109 108.800 -0.138 0.000 2.195 89 G HA2 -0.274 nan 3.960 nan 0.000 0.224 89 G HA3 -0.274 nan 3.960 nan 0.000 0.224 89 G C -1.261 173.583 174.900 -0.092 0.000 0.990 89 G CA -0.043 44.996 45.100 -0.102 0.000 0.639 89 G HN 0.402 8.620 8.290 -0.120 0.000 0.514 90 I N -1.529 118.966 120.570 -0.125 0.000 4.147 90 I HA 0.239 nan 4.170 nan 0.000 0.278 90 I C -1.535 174.424 176.117 -0.263 0.000 1.133 90 I CA 0.879 62.083 61.300 -0.160 0.000 1.317 90 I CB 2.497 40.408 38.000 -0.148 0.000 1.688 90 I HN -0.452 7.603 8.210 -0.147 0.068 0.432 91 I N 2.400 122.800 120.570 -0.285 0.000 2.354 91 I HA 0.578 nan 4.170 nan 0.000 0.286 91 I C -2.225 173.811 176.117 -0.135 0.000 1.007 91 I CA -4.393 56.744 61.300 -0.272 0.000 1.167 91 I CB 0.392 38.176 38.000 -0.361 0.000 1.320 91 I HN -0.298 7.768 8.210 -0.239 0.000 0.458 92 P HA 0.371 nan 4.420 nan 0.000 0.275 92 P C -1.912 175.382 177.300 -0.010 0.000 1.266 92 P CA -2.104 60.978 63.100 -0.031 0.000 0.793 92 P CB -1.004 30.694 31.700 -0.002 0.000 1.074 93 P HA -0.169 nan 4.420 nan 0.000 0.268 93 P C -0.726 176.587 177.300 0.023 0.000 1.204 93 P CA 0.724 63.786 63.100 -0.063 0.000 0.768 93 P CB -0.108 31.595 31.700 0.005 0.000 0.842 94 H N -2.188 116.915 119.070 0.055 0.000 3.641 94 H HA -0.475 nan 4.556 nan 0.000 0.193 94 H C -0.575 174.791 175.328 0.063 0.000 1.013 94 H CA 1.927 58.009 56.048 0.056 0.000 1.212 94 H CB -2.042 27.744 29.762 0.040 0.000 1.089 94 H HN 0.567 8.567 8.280 -0.312 0.094 0.339 95 A N -0.102 122.798 122.820 0.133 0.000 2.561 95 A HA -0.114 nan 4.320 nan 0.000 0.251 95 A C -0.190 177.470 177.584 0.127 0.000 1.062 95 A CA 0.863 52.970 52.037 0.116 0.000 0.761 95 A CB 0.367 19.418 19.000 0.085 0.000 0.986 95 A HN -0.793 7.331 8.150 0.093 0.081 0.510 96 T N 5.789 120.409 114.554 0.111 0.000 2.799 96 T HA -0.003 nan 4.350 nan 0.000 0.296 96 T C -0.880 173.890 174.700 0.116 0.000 0.947 96 T CA 1.262 63.424 62.100 0.104 0.000 1.141 96 T CB -0.036 68.875 68.868 0.073 0.000 0.891 96 T HN -0.059 8.242 8.240 0.101 0.000 0.533 97 L N 6.397 127.711 121.223 0.151 0.000 2.331 97 L HA 0.862 nan 4.340 nan 0.000 0.275 97 L C -1.313 175.610 176.870 0.090 0.000 1.022 97 L CA -1.016 53.918 54.840 0.158 0.000 0.812 97 L CB 2.243 44.483 42.059 0.303 0.000 1.257 97 L HN 0.208 8.536 8.230 0.163 0.000 0.435 98 V N 0.222 120.105 119.914 -0.052 0.000 2.448 98 V HA 0.659 nan 4.120 nan 0.000 0.295 98 V C -1.385 174.538 176.094 -0.286 0.000 1.025 98 V CA -1.291 60.968 62.300 -0.069 0.000 0.859 98 V CB 1.391 33.178 31.823 -0.059 0.000 0.988 98 V HN 0.777 8.910 8.190 -0.095 0.000 0.431 99 F N 6.511 126.495 119.950 0.058 0.000 2.444 99 F HA 0.547 nan 4.527 nan 0.000 0.342 99 F C -1.855 173.948 175.800 0.004 0.000 1.121 99 F CA -1.523 56.512 58.000 0.059 0.000 0.997 99 F CB 3.238 42.307 39.000 0.115 0.000 1.130 99 F HN 1.050 9.372 8.300 0.217 0.109 0.454 100 D N 4.876 125.376 120.400 0.166 0.000 2.396 100 D HA 0.402 nan 4.640 nan 0.000 0.225 100 D C -1.787 174.613 176.300 0.167 0.000 1.121 100 D CA -1.203 52.862 54.000 0.108 0.000 0.853 100 D CB 1.008 41.833 40.800 0.042 0.000 1.043 100 D HN 0.609 9.051 8.370 0.121 0.000 0.500 101 V N 2.091 122.059 119.914 0.090 0.000 2.540 101 V HA 0.887 nan 4.120 nan 0.000 0.302 101 V C -2.767 173.356 176.094 0.049 0.000 1.035 101 V CA -2.776 59.573 62.300 0.082 0.000 0.873 101 V CB 3.383 35.104 31.823 -0.171 0.000 0.992 101 V HN 0.447 8.657 8.190 0.033 0.000 0.428 102 E N 7.325 127.593 120.200 0.113 0.000 2.158 102 E HA 0.645 nan 4.350 nan 0.000 0.271 102 E C -2.181 174.475 176.600 0.094 0.000 0.911 102 E CA -2.244 54.207 56.400 0.085 0.000 0.767 102 E CB 3.911 33.671 29.700 0.101 0.000 1.120 102 E HN 0.743 9.216 8.360 0.189 0.000 0.405 103 L N 8.904 130.154 121.223 0.045 0.000 2.356 103 L HA 0.231 nan 4.340 nan 0.000 0.282 103 L C -0.858 176.026 176.870 0.024 0.000 1.132 103 L CA -1.330 53.534 54.840 0.041 0.000 0.923 103 L CB -0.596 41.464 42.059 0.001 0.000 1.278 103 L HN 0.264 8.504 8.230 0.017 0.000 0.436 104 L N 6.013 127.259 121.223 0.038 0.000 1.970 104 L HA -0.278 nan 4.340 nan 0.000 0.212 104 L C 0.087 176.953 176.870 -0.005 0.000 1.071 104 L CA 2.543 57.391 54.840 0.014 0.000 0.751 104 L CB 0.022 42.080 42.059 -0.002 0.000 0.889 104 L HN 0.069 8.338 8.230 0.066 0.000 0.432 105 K N -6.095 114.299 120.400 -0.009 0.000 2.568 105 K HA 0.160 nan 4.320 nan 0.000 0.273 105 K C -2.327 174.254 176.600 -0.032 0.000 0.951 105 K CA -1.153 55.120 56.287 -0.023 0.000 0.854 105 K CB 2.379 34.865 32.500 -0.024 0.000 1.424 105 K HN -0.702 7.549 8.250 0.001 0.000 0.427 106 L N 1.052 122.250 121.223 -0.040 0.000 2.325 106 L HA 0.539 nan 4.340 nan 0.000 0.279 106 L C 0.045 176.885 176.870 -0.050 0.000 1.054 106 L CA -1.058 53.751 54.840 -0.053 0.000 0.804 106 L CB -0.121 41.909 42.059 -0.049 0.000 1.200 106 L HN 0.250 8.457 8.230 -0.038 0.000 0.436 107 E N 0.000 120.162 120.200 -0.063 0.000 2.725 107 E HA 0.000 nan 4.350 nan 0.000 0.291 107 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 107 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 107 E HN 0.000 8.311 8.360 -0.082 0.000 0.440