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 1fkh_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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.496 174.900 -0.673 0.000 0.946 1 G CA 0.000 44.497 45.100 -1.005 0.000 0.502 2 V N 0.416 120.082 119.914 -0.413 0.000 2.638 2 V HA 0.620 nan 4.120 nan 0.000 0.306 2 V C -1.802 174.233 176.094 -0.098 0.000 1.052 2 V CA -2.628 59.573 62.300 -0.165 0.000 0.885 2 V CB 2.727 34.512 31.823 -0.063 0.000 0.999 2 V HN -0.021 7.947 8.190 -0.371 0.000 0.424 3 Q N 8.865 128.634 119.800 -0.051 0.000 2.293 3 Q HA 0.396 nan 4.340 nan 0.000 0.261 3 Q C -1.874 174.119 176.000 -0.011 0.000 0.960 3 Q CA -1.174 54.612 55.803 -0.029 0.000 0.882 3 Q CB 3.321 32.047 28.738 -0.019 0.000 1.275 3 Q HN 0.360 8.610 8.270 -0.033 0.000 0.445 4 V N 6.289 126.198 119.914 -0.009 0.000 2.378 4 V HA 0.352 nan 4.120 nan 0.000 0.288 4 V C -1.104 174.993 176.094 0.004 0.000 1.016 4 V CA -0.993 61.305 62.300 -0.003 0.000 0.840 4 V CB 0.577 32.399 31.823 -0.002 0.000 0.994 4 V HN 0.430 8.614 8.190 -0.010 0.000 0.431 5 E N 7.988 128.193 120.200 0.008 0.000 2.165 5 E HA 0.363 nan 4.350 nan 0.000 0.266 5 E C -0.799 175.808 176.600 0.011 0.000 0.889 5 E CA -1.702 54.704 56.400 0.010 0.000 0.756 5 E CB 3.416 33.123 29.700 0.011 0.000 1.131 5 E HN 0.547 8.912 8.360 0.008 0.000 0.411 6 T N 6.043 120.604 114.554 0.012 0.000 2.901 6 T HA 0.076 nan 4.350 nan 0.000 0.301 6 T C -0.468 174.238 174.700 0.009 0.000 1.012 6 T CA 1.947 64.054 62.100 0.011 0.000 1.135 6 T CB 0.147 69.023 68.868 0.014 0.000 0.936 6 T HN 0.674 8.921 8.240 0.012 0.000 0.539 7 I N 6.252 126.827 120.570 0.009 0.000 2.729 7 I HA -0.004 nan 4.170 nan 0.000 0.256 7 I C 0.209 176.330 176.117 0.006 0.000 1.115 7 I CA 1.558 62.862 61.300 0.008 0.000 1.446 7 I CB 1.249 39.255 38.000 0.010 0.000 1.176 7 I HN 0.940 9.037 8.210 0.009 0.118 0.446 8 S N -1.495 114.208 115.700 0.005 0.000 2.571 8 S HA 0.483 nan 4.470 nan 0.000 0.284 8 S C -2.383 172.216 174.600 -0.001 0.000 1.128 8 S CA -2.659 55.543 58.200 0.002 0.000 0.970 8 S CB 1.288 64.490 63.200 0.002 0.000 1.039 8 S HN -0.206 7.999 8.310 0.006 0.108 0.485 9 P HA 0.129 nan 4.420 nan 0.000 0.269 9 P C -1.209 176.077 177.300 -0.024 0.000 1.215 9 P CA -0.465 62.630 63.100 -0.007 0.000 0.780 9 P CB 0.849 32.548 31.700 -0.002 0.000 0.898 10 G N 0.446 109.219 108.800 -0.045 0.000 2.782 10 G HA2 0.273 nan 3.960 nan 0.000 0.201 10 G HA3 0.273 nan 3.960 nan 0.000 0.201 10 G C -0.607 174.241 174.900 -0.086 0.000 1.374 10 G CA -1.099 43.952 45.100 -0.082 0.000 1.039 10 G HN 0.028 8.295 8.290 -0.037 0.000 0.576 11 D N -2.566 117.756 120.400 -0.129 0.000 2.347 11 D HA -0.077 nan 4.640 nan 0.000 0.213 11 D C 1.581 177.827 176.300 -0.090 0.000 0.985 11 D CA -0.441 53.499 54.000 -0.100 0.000 0.879 11 D CB 0.775 41.513 40.800 -0.104 0.000 0.919 11 D HN -0.340 7.928 8.370 -0.171 0.000 0.526 12 G N -1.061 107.653 108.800 -0.143 0.000 2.168 12 G HA2 -0.384 nan 3.960 nan 0.000 0.257 12 G HA3 -0.384 nan 3.960 nan 0.000 0.257 12 G C -0.055 174.922 174.900 0.128 0.000 0.997 12 G CA 1.330 46.439 45.100 0.015 0.000 0.708 12 G HN 0.056 8.166 8.290 -0.226 0.044 0.520 13 R N -3.889 116.572 120.500 -0.065 0.000 2.663 13 R HA 0.144 nan 4.340 nan 0.000 0.199 13 R C -0.743 175.571 176.300 0.023 0.000 0.870 13 R CA 0.769 56.923 56.100 0.091 0.000 1.040 13 R CB 2.640 32.961 30.300 0.034 0.000 1.524 13 R HN -0.175 8.188 8.270 -0.257 -0.247 0.643 14 T N 5.227 119.622 114.554 -0.266 0.000 2.929 14 T HA 0.360 nan 4.350 nan 0.000 0.331 14 T C -1.729 172.746 174.700 -0.376 0.000 1.120 14 T CA -0.257 61.733 62.100 -0.183 0.000 0.973 14 T CB -0.283 68.506 68.868 -0.132 0.000 1.036 14 T HN -0.173 8.367 8.240 -0.328 -0.497 0.502 15 F N 6.244 126.186 119.950 -0.013 0.000 2.450 15 F HA 0.422 nan 4.527 nan 0.000 0.332 15 F C -2.179 173.610 175.800 -0.017 0.000 1.093 15 F CA -3.427 54.566 58.000 -0.013 0.000 1.003 15 F CB 1.237 40.232 39.000 -0.007 0.000 1.151 15 F HN -0.286 8.148 8.300 0.223 0.000 0.474 16 P HA 0.058 nan 4.420 nan 0.000 0.276 16 P C -2.115 175.226 177.300 0.069 0.000 1.230 16 P CA -0.549 62.584 63.100 0.055 0.000 0.776 16 P CB 0.540 32.248 31.700 0.012 0.000 0.888 17 K N 2.610 123.032 120.400 0.036 0.000 2.118 17 K HA 0.242 nan 4.320 nan 0.000 0.254 17 K C -0.381 176.229 176.600 0.016 0.000 0.961 17 K CA -1.896 54.409 56.287 0.030 0.000 0.876 17 K CB 1.828 34.341 32.500 0.022 0.000 1.077 17 K HN 0.549 9.192 8.250 0.015 -0.385 0.440 18 R N 2.663 123.176 120.500 0.022 0.000 2.583 18 R HA -0.478 nan 4.340 nan 0.000 0.274 18 R C 1.038 177.342 176.300 0.006 0.000 0.998 18 R CA 2.251 58.363 56.100 0.021 0.000 1.081 18 R CB -0.155 30.160 30.300 0.024 0.000 0.940 18 R HN 0.526 8.812 8.270 0.026 0.000 0.413 19 G N 6.211 115.011 108.800 0.000 0.000 2.217 19 G HA2 -0.474 nan 3.960 nan 0.000 0.246 19 G HA3 -0.474 nan 3.960 nan 0.000 0.246 19 G C -1.048 173.832 174.900 -0.033 0.000 0.990 19 G CA -0.255 44.838 45.100 -0.011 0.000 0.627 19 G HN 0.940 9.126 8.290 0.009 0.108 0.522 20 Q N 1.120 120.891 119.800 -0.047 0.000 2.230 20 Q HA 0.134 nan 4.340 nan 0.000 0.248 20 Q C -0.823 175.093 176.000 -0.140 0.000 0.915 20 Q CA -0.988 54.769 55.803 -0.077 0.000 0.900 20 Q CB 1.738 30.435 28.738 -0.068 0.000 1.229 20 Q HN -0.416 7.754 8.270 -0.036 0.078 0.439 21 T N 3.638 118.102 114.554 -0.151 0.000 2.743 21 T HA 0.404 nan 4.350 nan 0.000 0.293 21 T C -0.539 174.002 174.700 -0.265 0.000 0.945 21 T CA 0.445 62.412 62.100 -0.221 0.000 1.030 21 T CB 0.413 69.191 68.868 -0.150 0.000 0.912 21 T HN 0.215 8.386 8.240 -0.115 0.000 0.483 22 C N 8.563 127.588 119.300 -0.458 0.000 2.350 22 C HA 0.715 nan 4.460 nan 0.000 0.348 22 C C -0.738 174.122 174.990 -0.216 0.000 1.260 22 C CA -0.691 58.108 59.018 -0.365 0.000 1.966 22 C CB 0.042 27.460 27.740 -0.537 0.000 2.380 22 C HN 0.479 8.276 8.230 -0.721 0.000 0.535 23 V N 5.530 125.394 119.914 -0.083 0.000 2.357 23 V HA 0.666 nan 4.120 nan 0.000 0.284 23 V C -1.480 174.656 176.094 0.069 0.000 1.018 23 V CA -0.472 61.820 62.300 -0.013 0.000 0.841 23 V CB 0.669 32.463 31.823 -0.049 0.000 0.991 23 V HN 0.479 8.619 8.190 -0.083 0.000 0.437 24 V N 2.238 122.280 119.914 0.213 0.000 2.914 24 V HA 0.875 nan 4.120 nan 0.000 0.314 24 V C -1.886 174.406 176.094 0.329 0.000 1.084 24 V CA -3.033 59.441 62.300 0.291 0.000 0.963 24 V CB 3.396 35.491 31.823 0.454 0.000 1.025 24 V HN 1.037 9.393 8.190 0.276 0.000 0.432 25 H N 3.428 122.659 119.070 0.269 0.000 2.457 25 H HA 0.982 nan 4.556 nan 0.000 0.335 25 H C -1.795 173.710 175.328 0.295 0.000 1.115 25 H CA -2.125 54.058 56.048 0.225 0.000 1.219 25 H CB 3.125 32.951 29.762 0.106 0.000 1.471 25 H HN 0.203 8.665 8.280 0.303 0.000 0.491 26 Y N -0.091 120.430 120.300 0.368 0.000 2.562 26 Y HA 0.637 nan 4.550 nan 0.000 0.345 26 Y C -2.487 173.526 175.900 0.188 0.000 1.045 26 Y CA -2.316 55.969 58.100 0.308 0.000 1.028 26 Y CB 2.518 41.293 38.460 0.526 0.000 1.297 26 Y HN 0.734 9.066 8.280 0.088 0.000 0.463 27 T N 3.352 118.034 114.554 0.213 0.000 2.809 27 T HA 0.445 nan 4.350 nan 0.000 0.284 27 T C -1.168 173.538 174.700 0.010 0.000 0.992 27 T CA -0.597 61.508 62.100 0.008 0.000 0.957 27 T CB 1.588 70.411 68.868 -0.076 0.000 0.942 27 T HN 0.508 8.928 8.240 0.301 0.000 0.439 28 G N 5.183 113.800 108.800 -0.305 0.000 2.322 28 G HA2 0.847 nan 3.960 nan 0.000 0.309 28 G HA3 0.847 nan 3.960 nan 0.000 0.309 28 G C -2.666 171.308 174.900 -1.544 0.000 1.121 28 G CA -1.198 43.158 45.100 -1.240 0.000 0.886 28 G HN 0.830 8.864 8.290 -0.248 0.107 0.447 29 M N 3.809 122.863 119.600 -0.910 0.000 2.572 29 M HA 0.754 nan 4.480 nan 0.000 0.299 29 M C -1.083 175.220 176.300 0.005 0.000 1.205 29 M CA -0.814 54.245 55.300 -0.400 0.000 0.876 29 M CB 4.831 37.308 32.600 -0.206 0.000 1.728 29 M HN 1.057 8.790 8.290 -0.755 0.105 0.458 30 L N -0.686 120.627 121.223 0.148 0.000 2.479 30 L HA 0.046 nan 4.340 nan 0.000 0.248 30 L C 1.472 178.380 176.870 0.062 0.000 1.205 30 L CA -0.110 54.813 54.840 0.138 0.000 0.817 30 L CB 0.045 42.180 42.059 0.127 0.000 1.162 30 L HN 0.427 8.745 8.230 0.147 0.000 0.486 31 E N 0.900 121.134 120.200 0.057 0.000 2.265 31 E HA -0.365 nan 4.350 nan 0.000 0.196 31 E C 0.239 176.855 176.600 0.026 0.000 0.996 31 E CA 2.874 59.297 56.400 0.039 0.000 0.832 31 E CB -0.140 29.585 29.700 0.041 0.000 0.756 31 E HN 0.980 9.379 8.360 0.065 0.000 0.491 32 D N -5.448 114.968 120.400 0.026 0.000 2.349 32 D HA -0.102 nan 4.640 nan 0.000 0.224 32 D C 0.598 176.902 176.300 0.008 0.000 1.029 32 D CA -0.347 53.663 54.000 0.017 0.000 0.879 32 D CB -0.633 40.178 40.800 0.019 0.000 0.906 32 D HN -0.458 7.911 8.370 0.035 0.021 0.528 33 G N -1.116 107.685 108.800 0.002 0.000 2.213 33 G HA2 -0.424 nan 3.960 nan 0.000 0.226 33 G HA3 -0.424 nan 3.960 nan 0.000 0.226 33 G C -0.790 174.095 174.900 -0.025 0.000 0.992 33 G CA -0.384 44.707 45.100 -0.016 0.000 0.632 33 G HN -0.159 7.970 8.290 0.008 0.166 0.511 34 K N 2.887 123.286 120.400 -0.001 0.000 2.395 34 K HA -0.134 nan 4.320 nan 0.000 0.283 34 K C -0.649 175.943 176.600 -0.014 0.000 1.068 34 K CA -0.469 55.823 56.287 0.009 0.000 1.039 34 K CB -0.057 32.467 32.500 0.041 0.000 0.924 34 K HN -0.416 8.079 8.250 0.014 -0.237 0.468 35 K N 7.244 127.606 120.400 -0.062 0.000 2.339 35 K HA 0.025 nan 4.320 nan 0.000 0.286 35 K C -0.125 176.436 176.600 -0.065 0.000 1.050 35 K CA 0.716 56.909 56.287 -0.156 0.000 0.956 35 K CB 0.447 32.865 32.500 -0.137 0.000 0.990 35 K HN 0.030 8.253 8.250 -0.045 0.000 0.475 36 F N 3.454 123.367 119.950 -0.062 0.000 2.717 36 F HA 0.359 nan 4.527 nan 0.000 0.297 36 F C -0.264 175.515 175.800 -0.034 0.000 1.113 36 F CA -0.946 57.021 58.000 -0.055 0.000 1.319 36 F CB 1.151 40.104 39.000 -0.079 0.000 1.097 36 F HN 0.589 8.446 8.300 -0.737 0.000 0.595 37 D N -1.682 118.640 120.400 -0.130 0.000 2.728 37 D HA 0.101 nan 4.640 nan 0.000 0.249 37 D C -2.495 173.719 176.300 -0.144 0.000 1.225 37 D CA 0.363 54.359 54.000 -0.006 0.000 0.748 37 D CB 2.709 43.647 40.800 0.229 0.000 1.326 37 D HN -0.778 7.267 8.370 -0.541 0.000 0.426 38 S N -0.013 115.567 115.700 -0.200 0.000 2.592 38 S HA 0.408 nan 4.470 nan 0.000 0.275 38 S C 0.049 174.416 174.600 -0.388 0.000 1.169 38 S CA -0.699 57.278 58.200 -0.372 0.000 0.958 38 S CB 1.188 64.247 63.200 -0.234 0.000 1.095 38 S HN -0.066 8.167 8.310 -0.128 0.000 0.471 39 S N 7.193 122.516 115.700 -0.630 0.000 2.453 39 S HA -0.085 nan 4.470 nan 0.000 0.231 39 S C 1.832 176.389 174.600 -0.072 0.000 1.005 39 S CA 2.464 60.539 58.200 -0.208 0.000 0.949 39 S CB 0.238 63.417 63.200 -0.034 0.000 0.774 39 S HN 0.635 8.264 8.310 -1.136 0.000 0.510 40 R N -0.180 120.149 120.500 -0.285 0.000 2.148 40 R HA -0.222 nan 4.340 nan 0.000 0.227 40 R C 1.009 177.193 176.300 -0.194 0.000 1.103 40 R CA 2.268 58.108 56.100 -0.433 0.000 0.983 40 R CB -0.130 29.918 30.300 -0.420 0.000 0.874 40 R HN -0.635 7.400 8.270 -0.320 0.043 0.451 41 D N -2.389 117.928 120.400 -0.138 0.000 2.183 41 D HA -0.082 nan 4.640 nan 0.000 0.203 41 D C 0.919 177.198 176.300 -0.035 0.000 0.969 41 D CA 1.992 55.944 54.000 -0.080 0.000 0.842 41 D CB -0.187 40.569 40.800 -0.073 0.000 0.957 41 D HN -0.629 7.523 8.370 -0.168 0.117 0.484 42 R N -2.995 117.496 120.500 -0.014 0.000 2.200 42 R HA -0.045 nan 4.340 nan 0.000 0.208 42 R C 0.288 176.625 176.300 0.062 0.000 1.033 42 R CA 0.173 56.292 56.100 0.032 0.000 1.000 42 R CB 0.544 30.878 30.300 0.057 0.000 0.906 42 R HN -0.728 7.428 8.270 -0.037 0.092 0.462 43 N N -2.001 116.750 118.700 0.086 0.000 2.738 43 N HA -0.331 nan 4.740 nan 0.000 0.249 43 N C -1.765 173.850 175.510 0.176 0.000 1.047 43 N CA 1.015 54.151 53.050 0.144 0.000 0.707 43 N CB -0.772 37.758 38.487 0.071 0.000 0.937 43 N HN -0.304 7.936 8.380 0.042 0.165 0.545 44 K N -1.518 119.021 120.400 0.232 0.000 2.656 44 K HA 0.349 nan 4.320 nan 0.000 0.253 44 K C -2.745 173.922 176.600 0.111 0.000 1.002 44 K CA -2.712 53.650 56.287 0.125 0.000 0.880 44 K CB 2.249 34.813 32.500 0.107 0.000 1.232 44 K HN -0.695 7.733 8.250 0.309 0.007 0.456 45 P HA -0.002 nan 4.420 nan 0.000 0.269 45 P C -1.683 175.705 177.300 0.147 0.000 1.215 45 P CA -0.102 62.915 63.100 -0.138 0.000 0.780 45 P CB 0.536 32.081 31.700 -0.257 0.000 0.898 46 F N 4.224 124.285 119.950 0.184 0.000 2.399 46 F HA 0.329 nan 4.527 nan 0.000 0.334 46 F C -1.562 174.391 175.800 0.254 0.000 1.097 46 F CA -0.805 57.361 58.000 0.276 0.000 1.076 46 F CB 3.201 42.503 39.000 0.503 0.000 1.162 46 F HN 0.597 9.166 8.300 0.448 0.000 0.495 47 K N 6.948 127.007 120.400 -0.567 0.000 2.316 47 K HA 0.743 nan 4.320 nan 0.000 0.251 47 K C -1.513 174.849 176.600 -0.397 0.000 0.934 47 K CA -1.300 54.795 56.287 -0.319 0.000 0.802 47 K CB 2.213 34.575 32.500 -0.231 0.000 1.171 47 K HN 0.000 7.556 8.250 -1.157 0.000 0.426 48 F N -1.500 118.327 119.950 -0.205 0.000 2.631 48 F HA 0.564 nan 4.527 nan 0.000 0.308 48 F C -2.489 173.306 175.800 -0.009 0.000 1.097 48 F CA -2.095 55.849 58.000 -0.093 0.000 0.952 48 F CB 2.985 42.054 39.000 0.115 0.000 1.307 48 F HN 0.259 8.367 8.300 -0.320 0.000 0.450 49 M N 0.939 120.546 119.600 0.012 0.000 2.144 49 M HA 0.496 nan 4.480 nan 0.000 0.356 49 M C -1.388 174.948 176.300 0.061 0.000 1.217 49 M CA -1.213 54.045 55.300 -0.070 0.000 1.087 49 M CB 2.112 34.704 32.600 -0.014 0.000 1.609 49 M HN 0.229 8.913 8.290 0.131 -0.316 0.467 50 L N 7.666 128.868 121.223 -0.034 0.000 2.513 50 L HA -0.259 nan 4.340 nan 0.000 0.272 50 L C -0.261 176.669 176.870 0.100 0.000 1.187 50 L CA 0.972 55.886 54.840 0.124 0.000 0.895 50 L CB 0.297 42.385 42.059 0.048 0.000 1.147 50 L HN 0.447 8.567 8.230 -0.183 0.000 0.483 51 G N 5.566 114.444 108.800 0.129 0.000 2.213 51 G HA2 -0.448 nan 3.960 nan 0.000 0.236 51 G HA3 -0.448 nan 3.960 nan 0.000 0.236 51 G C -0.187 174.755 174.900 0.069 0.000 0.991 51 G CA 0.931 46.079 45.100 0.079 0.000 0.629 51 G HN 0.260 9.074 8.290 0.182 -0.415 0.517 52 K N 0.683 121.136 120.400 0.089 0.000 2.525 52 K HA -0.052 nan 4.320 nan 0.000 0.192 52 K C 0.069 176.705 176.600 0.060 0.000 1.029 52 K CA -0.158 56.171 56.287 0.069 0.000 1.029 52 K CB 0.296 32.844 32.500 0.079 0.000 0.814 52 K HN -0.511 7.747 8.250 0.125 0.067 0.503 53 Q N -3.751 116.086 119.800 0.061 0.000 2.463 53 Q HA -0.299 nan 4.340 nan 0.000 0.299 53 Q C -0.519 175.498 176.000 0.027 0.000 1.353 53 Q CA 1.205 57.026 55.803 0.030 0.000 0.828 53 Q CB -2.024 26.721 28.738 0.011 0.000 1.157 53 Q HN 0.266 8.489 8.270 0.074 0.092 0.436 54 E N -3.984 116.248 120.200 0.053 0.000 2.562 54 E HA 0.084 nan 4.350 nan 0.000 0.214 54 E C -0.775 175.815 176.600 -0.017 0.000 0.979 54 E CA 0.251 56.677 56.400 0.043 0.000 1.002 54 E CB 1.044 30.800 29.700 0.095 0.000 1.048 54 E HN 0.347 8.763 8.360 0.095 0.000 0.488 55 V N -5.535 114.319 119.914 -0.101 0.000 3.141 55 V HA 0.375 nan 4.120 nan 0.000 0.312 55 V C -0.744 175.192 176.094 -0.263 0.000 1.157 55 V CA -2.784 59.335 62.300 -0.301 0.000 1.041 55 V CB 2.722 34.204 31.823 -0.569 0.000 1.071 55 V HN -0.542 7.614 8.190 -0.056 0.000 0.441 56 I N -4.928 115.413 120.570 -0.382 0.000 2.948 56 I HA 0.075 nan 4.170 nan 0.000 0.290 56 I C 0.966 176.991 176.117 -0.153 0.000 1.226 56 I CA 0.016 61.123 61.300 -0.322 0.000 1.413 56 I CB -0.026 37.711 38.000 -0.438 0.000 1.352 56 I HN -0.182 7.702 8.210 -0.543 0.000 0.597 57 R N 4.441 124.856 120.500 -0.141 0.000 2.105 57 R HA -0.423 nan 4.340 nan 0.000 0.239 57 R C 1.942 178.296 176.300 0.090 0.000 1.135 57 R CA 3.248 59.292 56.100 -0.093 0.000 0.967 57 R CB -0.201 29.912 30.300 -0.312 0.000 0.861 57 R HN 0.771 8.921 8.270 -0.201 0.000 0.442 58 G N -3.170 105.747 108.800 0.195 0.000 2.448 58 G HA2 -0.253 nan 3.960 nan 0.000 0.219 58 G HA3 -0.253 nan 3.960 nan 0.000 0.219 58 G C 1.173 176.172 174.900 0.166 0.000 1.127 58 G CA 1.648 46.917 45.100 0.281 0.000 0.766 58 G HN 0.148 8.500 8.290 0.119 0.010 0.552 59 W N 1.084 122.280 121.300 -0.174 0.000 2.441 59 W HA -0.125 nan 4.660 nan 0.000 0.302 59 W C 1.945 178.408 176.519 -0.093 0.000 1.191 59 W CA 3.412 60.605 57.345 -0.254 0.000 1.327 59 W CB 0.068 29.210 29.460 -0.530 0.000 1.128 59 W HN -0.264 7.927 8.180 0.244 0.135 0.522 60 E N -1.832 118.461 120.200 0.155 0.000 2.070 60 E HA -0.451 nan 4.350 nan 0.000 0.197 60 E C 2.985 179.667 176.600 0.136 0.000 1.004 60 E CA 3.703 60.205 56.400 0.170 0.000 0.805 60 E CB -0.607 29.159 29.700 0.111 0.000 0.744 60 E HN -0.601 7.833 8.360 0.123 0.000 0.451 61 E N -3.320 116.951 120.200 0.119 0.000 2.158 61 E HA -0.157 nan 4.350 nan 0.000 0.191 61 E C 1.785 178.427 176.600 0.070 0.000 0.982 61 E CA 2.017 58.484 56.400 0.111 0.000 0.823 61 E CB -0.104 29.702 29.700 0.176 0.000 0.766 61 E HN 0.083 8.521 8.360 0.131 0.000 0.468 62 G N -2.036 106.782 108.800 0.029 0.000 2.411 62 G HA2 -0.030 nan 3.960 nan 0.000 0.213 62 G HA3 -0.030 nan 3.960 nan 0.000 0.213 62 G C 1.530 176.402 174.900 -0.048 0.000 1.166 62 G CA 1.143 46.223 45.100 -0.034 0.000 0.802 62 G HN -0.527 7.600 8.290 0.035 0.184 0.533 63 V N 2.951 122.829 119.914 -0.060 0.000 2.667 63 V HA -0.198 nan 4.120 nan 0.000 0.252 63 V C 1.959 178.099 176.094 0.077 0.000 1.065 63 V CA 2.861 65.153 62.300 -0.014 0.000 1.083 63 V CB -0.967 30.904 31.823 0.080 0.000 0.692 63 V HN 0.381 8.425 8.190 -0.058 0.111 0.468 64 A N -1.135 121.747 122.820 0.103 0.000 2.172 64 A HA -0.191 nan 4.320 nan 0.000 0.216 64 A C 0.803 178.474 177.584 0.145 0.000 1.154 64 A CA 2.513 54.621 52.037 0.119 0.000 0.701 64 A CB -0.632 18.427 19.000 0.098 0.000 0.789 64 A HN -0.368 7.844 8.150 0.103 0.000 0.465 65 Q N -3.968 115.907 119.800 0.125 0.000 2.319 65 Q HA -0.048 nan 4.340 nan 0.000 0.202 65 Q C -0.115 176.052 176.000 0.277 0.000 0.896 65 Q CA -0.176 55.714 55.803 0.146 0.000 0.942 65 Q CB 0.731 29.509 28.738 0.066 0.000 1.083 65 Q HN -0.534 7.609 8.270 0.087 0.179 0.510 66 M N -0.575 119.150 119.600 0.210 0.000 2.367 66 M HA 0.069 nan 4.480 nan 0.000 0.339 66 M C -1.027 175.252 176.300 -0.035 0.000 1.177 66 M CA 0.373 55.735 55.300 0.103 0.000 1.068 66 M CB 2.604 35.212 32.600 0.012 0.000 1.602 66 M HN -0.554 7.672 8.290 0.174 0.168 0.457 67 S N -0.109 115.418 115.700 -0.288 0.000 2.638 67 S HA 0.702 nan 4.470 nan 0.000 0.298 67 S C -0.161 174.251 174.600 -0.313 0.000 1.111 67 S CA -1.481 56.325 58.200 -0.656 0.000 1.027 67 S CB 2.104 64.738 63.200 -0.942 0.000 1.064 67 S HN 0.434 8.933 8.310 -0.161 -0.286 0.525 68 V N 0.740 120.489 119.914 -0.276 0.000 2.599 68 V HA -0.251 nan 4.120 nan 0.000 0.300 68 V C 0.672 176.694 176.094 -0.120 0.000 1.034 68 V CA 2.586 64.794 62.300 -0.153 0.000 1.115 68 V CB -1.385 30.360 31.823 -0.131 0.000 0.934 68 V HN 0.300 8.281 8.190 -0.348 0.000 0.485 69 G N 5.985 114.741 108.800 -0.075 0.000 2.234 69 G HA2 -0.460 nan 3.960 nan 0.000 0.235 69 G HA3 -0.460 nan 3.960 nan 0.000 0.235 69 G C -1.048 173.829 174.900 -0.038 0.000 0.997 69 G CA -0.030 45.041 45.100 -0.049 0.000 0.623 69 G HN 0.789 9.042 8.290 -0.062 0.000 0.514 70 Q N 1.548 121.316 119.800 -0.054 0.000 2.352 70 Q HA -0.105 nan 4.340 nan 0.000 0.260 70 Q C -1.858 174.134 176.000 -0.013 0.000 0.976 70 Q CA 0.591 56.373 55.803 -0.035 0.000 0.881 70 Q CB 1.307 30.018 28.738 -0.045 0.000 1.235 70 Q HN -0.310 7.835 8.270 -0.082 0.075 0.419 71 R N 4.761 125.260 120.500 -0.001 0.000 2.437 71 R HA 0.789 nan 4.340 nan 0.000 0.310 71 R C -2.315 173.989 176.300 0.007 0.000 0.955 71 R CA -1.487 54.619 56.100 0.011 0.000 0.851 71 R CB 3.027 33.338 30.300 0.018 0.000 1.161 71 R HN 0.510 8.778 8.270 -0.003 0.000 0.446 72 A N 5.894 128.717 122.820 0.005 0.000 2.539 72 A HA 0.774 nan 4.320 nan 0.000 0.296 72 A C -2.981 174.610 177.584 0.012 0.000 1.073 72 A CA -1.247 50.791 52.037 0.003 0.000 0.700 72 A CB 4.490 23.484 19.000 -0.010 0.000 1.296 72 A HN 1.058 9.211 8.150 0.006 0.000 0.405 73 K N 1.382 121.794 120.400 0.020 0.000 2.240 73 K HA 0.700 nan 4.320 nan 0.000 0.271 73 K C -1.394 175.229 176.600 0.038 0.000 1.018 73 K CA -1.726 54.585 56.287 0.041 0.000 0.874 73 K CB 1.872 34.393 32.500 0.035 0.000 1.098 73 K HN 0.709 8.871 8.250 0.016 0.098 0.458 74 L N 7.911 129.175 121.223 0.068 0.000 2.264 74 L HA 0.444 nan 4.340 nan 0.000 0.287 74 L C -1.212 175.742 176.870 0.139 0.000 1.039 74 L CA -1.169 53.711 54.840 0.066 0.000 0.829 74 L CB 0.251 42.308 42.059 -0.003 0.000 1.211 74 L HN 0.895 9.085 8.230 0.112 0.107 0.427 75 T N 7.623 122.230 114.554 0.088 0.000 2.744 75 T HA 0.513 nan 4.350 nan 0.000 0.291 75 T C -1.131 173.622 174.700 0.088 0.000 0.957 75 T CA 0.418 62.577 62.100 0.099 0.000 1.002 75 T CB 0.039 68.939 68.868 0.053 0.000 0.919 75 T HN 0.426 8.696 8.240 0.049 0.000 0.468 76 I N 7.747 128.405 120.570 0.148 0.000 2.389 76 I HA 0.571 nan 4.170 nan 0.000 0.288 76 I C -1.162 175.025 176.117 0.118 0.000 0.999 76 I CA -1.508 59.874 61.300 0.135 0.000 1.129 76 I CB 2.412 40.567 38.000 0.259 0.000 1.288 76 I HN 1.065 9.392 8.210 0.195 0.000 0.444 77 S N 7.915 123.646 115.700 0.052 0.000 2.585 77 S HA 0.277 nan 4.470 nan 0.000 0.273 77 S C -0.437 174.246 174.600 0.139 0.000 1.339 77 S CA -1.220 57.025 58.200 0.075 0.000 1.028 77 S CB -0.324 62.890 63.200 0.023 0.000 0.906 77 S HN 0.327 8.615 8.310 -0.035 0.000 0.528 78 P HA -0.268 nan 4.420 nan 0.000 0.216 78 P C 0.035 177.396 177.300 0.101 0.000 1.150 78 P CA 2.827 65.995 63.100 0.114 0.000 0.843 78 P CB -0.385 31.382 31.700 0.112 0.000 0.787 79 D N -4.131 116.358 120.400 0.148 0.000 2.348 79 D HA -0.212 nan 4.640 nan 0.000 0.216 79 D C 0.743 177.119 176.300 0.128 0.000 0.970 79 D CA 1.785 55.862 54.000 0.129 0.000 0.889 79 D CB -1.422 39.475 40.800 0.161 0.000 0.912 79 D HN 0.350 8.802 8.370 0.169 0.020 0.524 80 Y N -1.394 118.896 120.300 -0.017 0.000 2.485 80 Y HA -0.006 nan 4.550 nan 0.000 0.260 80 Y C -1.606 174.240 175.900 -0.091 0.000 1.173 80 Y CA 0.109 58.189 58.100 -0.034 0.000 1.252 80 Y CB 0.414 38.875 38.460 0.002 0.000 1.123 80 Y HN -0.199 8.121 8.280 0.350 0.170 0.524 81 A N 0.454 123.263 122.820 -0.018 0.000 2.677 81 A HA 0.291 nan 4.320 nan 0.000 0.197 81 A C -0.843 176.486 177.584 -0.425 0.000 1.471 81 A CA 0.104 51.988 52.037 -0.254 0.000 1.527 81 A CB 0.559 19.543 19.000 -0.027 0.000 1.695 81 A HN -0.352 7.614 8.150 0.021 0.197 0.557 82 Y N -0.936 119.361 120.300 -0.005 0.000 2.555 82 Y HA 0.134 nan 4.550 nan 0.000 0.259 82 Y C 1.099 176.952 175.900 -0.078 0.000 1.179 82 Y CA -0.303 57.772 58.100 -0.041 0.000 1.230 82 Y CB 0.704 39.138 38.460 -0.044 0.000 1.146 82 Y HN 0.155 8.480 8.280 0.075 0.000 0.526 83 G N 0.920 109.725 108.800 0.009 0.000 2.652 83 G HA2 -0.552 nan 3.960 nan 0.000 0.318 83 G HA3 -0.552 nan 3.960 nan 0.000 0.318 83 G C -0.116 174.614 174.900 -0.282 0.000 1.295 83 G CA 1.357 46.408 45.100 -0.083 0.000 0.999 83 G HN 0.273 8.421 8.290 0.013 0.151 0.548 84 A N 2.302 124.936 122.820 -0.310 0.000 2.016 84 A HA 0.063 nan 4.320 nan 0.000 0.217 84 A C 1.495 178.964 177.584 -0.191 0.000 1.162 84 A CA 2.414 54.200 52.037 -0.418 0.000 0.662 84 A CB -0.282 18.640 19.000 -0.131 0.000 0.812 84 A HN 0.378 8.429 8.150 -0.165 0.000 0.450 85 T N -2.314 112.183 114.554 -0.096 0.000 2.812 85 T HA -0.084 nan 4.350 nan 0.000 0.264 85 T C 0.728 175.387 174.700 -0.069 0.000 1.042 85 T CA 1.825 63.889 62.100 -0.059 0.000 1.140 85 T CB 0.296 69.148 68.868 -0.026 0.000 0.870 85 T HN -0.517 7.679 8.240 -0.074 0.000 0.445 86 G N 1.936 110.711 108.800 -0.042 0.000 2.601 86 G HA2 -0.351 nan 3.960 nan 0.000 0.252 86 G HA3 -0.351 nan 3.960 nan 0.000 0.252 86 G C -1.995 172.808 174.900 -0.162 0.000 1.294 86 G CA -0.269 44.789 45.100 -0.070 0.000 0.912 86 G HN -0.592 7.692 8.290 -0.011 0.000 0.574 87 H N 1.238 120.071 119.070 -0.395 0.000 2.906 87 H HA 0.359 nan 4.556 nan 0.000 0.324 87 H C -2.327 172.830 175.328 -0.284 0.000 0.973 87 H CA -2.590 53.183 56.048 -0.459 0.000 1.321 87 H CB 1.639 30.918 29.762 -0.805 0.000 1.535 87 H HN 0.133 8.173 8.280 -0.216 0.109 0.518 88 P HA -0.337 nan 4.420 nan 0.000 0.241 88 P C -0.319 176.919 177.300 -0.103 0.000 1.093 88 P CA 1.448 64.421 63.100 -0.212 0.000 0.843 88 P CB -0.941 30.606 31.700 -0.255 0.000 0.760 89 G N 1.981 110.736 108.800 -0.074 0.000 2.253 89 G HA2 -0.415 nan 3.960 nan 0.000 0.251 89 G HA3 -0.415 nan 3.960 nan 0.000 0.251 89 G C -0.402 174.475 174.900 -0.040 0.000 0.998 89 G CA 0.382 45.456 45.100 -0.043 0.000 0.621 89 G HN 0.438 8.677 8.290 -0.085 0.000 0.524 90 I N -0.838 119.698 120.570 -0.057 0.000 3.673 90 I HA 0.093 nan 4.170 nan 0.000 0.281 90 I C -0.306 175.679 176.117 -0.220 0.000 1.182 90 I CA 1.289 62.522 61.300 -0.110 0.000 1.391 90 I CB 2.426 40.358 38.000 -0.114 0.000 1.383 90 I HN -0.229 7.863 8.210 -0.052 0.087 0.456 91 I N 0.189 120.595 120.570 -0.273 0.000 2.362 91 I HA 0.503 nan 4.170 nan 0.000 0.289 91 I C -1.955 174.065 176.117 -0.162 0.000 0.994 91 I CA -4.501 56.616 61.300 -0.305 0.000 1.158 91 I CB 0.661 38.386 38.000 -0.457 0.000 1.315 91 I HN -0.038 7.937 8.210 -0.217 0.106 0.451 92 P HA 0.288 nan 4.420 nan 0.000 0.272 92 P C -2.152 175.125 177.300 -0.038 0.000 1.230 92 P CA -1.868 61.203 63.100 -0.048 0.000 0.788 92 P CB -0.887 30.803 31.700 -0.016 0.000 0.949 93 P HA -0.236 nan 4.420 nan 0.000 0.264 93 P C -0.621 176.682 177.300 0.005 0.000 1.179 93 P CA 0.728 63.787 63.100 -0.068 0.000 0.763 93 P CB 0.116 31.818 31.700 0.003 0.000 0.806 94 H N -2.376 116.719 119.070 0.042 0.000 2.770 94 H HA -0.443 nan 4.556 nan 0.000 0.309 94 H C -1.152 174.206 175.328 0.049 0.000 1.206 94 H CA 1.374 57.450 56.048 0.047 0.000 1.147 94 H CB -2.463 27.320 29.762 0.034 0.000 1.422 94 H HN 0.522 8.579 8.280 -0.373 0.000 0.420 95 A N -1.171 121.703 122.820 0.090 0.000 2.274 95 A HA 0.192 nan 4.320 nan 0.000 0.309 95 A C -1.026 176.622 177.584 0.107 0.000 1.226 95 A CA -0.811 51.278 52.037 0.087 0.000 0.853 95 A CB 1.415 20.442 19.000 0.045 0.000 1.146 95 A HN -0.422 7.757 8.150 0.049 0.000 0.518 96 T N 4.637 119.253 114.554 0.103 0.000 2.832 96 T HA 0.096 nan 4.350 nan 0.000 0.296 96 T C -1.217 173.561 174.700 0.130 0.000 0.968 96 T CA 0.728 62.895 62.100 0.112 0.000 1.107 96 T CB 0.386 69.306 68.868 0.086 0.000 0.916 96 T HN 0.232 8.527 8.240 0.092 0.000 0.517 97 L N 4.805 126.136 121.223 0.180 0.000 2.319 97 L HA 0.875 nan 4.340 nan 0.000 0.267 97 L C -1.181 175.803 176.870 0.189 0.000 1.011 97 L CA -1.769 53.191 54.840 0.200 0.000 0.818 97 L CB 2.710 44.950 42.059 0.302 0.000 1.316 97 L HN 0.504 8.855 8.230 0.200 0.000 0.432 98 V N 0.796 120.747 119.914 0.063 0.000 2.483 98 V HA 0.625 nan 4.120 nan 0.000 0.297 98 V C -1.719 174.361 176.094 -0.024 0.000 1.027 98 V CA -0.818 61.524 62.300 0.071 0.000 0.855 98 V CB 1.708 33.544 31.823 0.021 0.000 0.995 98 V HN 0.690 8.863 8.190 -0.027 0.000 0.424 99 F N 6.647 126.665 119.950 0.114 0.000 2.520 99 F HA 0.574 nan 4.527 nan 0.000 0.322 99 F C -1.903 173.934 175.800 0.061 0.000 1.103 99 F CA -1.652 56.424 58.000 0.127 0.000 0.926 99 F CB 3.775 42.921 39.000 0.244 0.000 1.154 99 F HN 0.982 9.415 8.300 0.403 0.109 0.453 100 D N 3.948 124.485 120.400 0.229 0.000 2.313 100 D HA 0.436 nan 4.640 nan 0.000 0.239 100 D C -1.635 174.778 176.300 0.188 0.000 1.142 100 D CA -0.857 53.227 54.000 0.141 0.000 0.847 100 D CB 1.012 41.857 40.800 0.075 0.000 1.082 100 D HN 0.297 8.792 8.370 0.209 0.000 0.480 101 V N 6.564 126.541 119.914 0.105 0.000 2.588 101 V HA 0.546 nan 4.120 nan 0.000 0.304 101 V C -2.357 173.771 176.094 0.058 0.000 1.042 101 V CA -1.284 61.062 62.300 0.076 0.000 0.877 101 V CB 3.571 35.290 31.823 -0.174 0.000 0.996 101 V HN 0.829 9.055 8.190 0.059 0.000 0.425 102 E N 6.639 126.909 120.200 0.116 0.000 2.155 102 E HA 0.670 nan 4.350 nan 0.000 0.264 102 E C -2.029 174.621 176.600 0.084 0.000 0.886 102 E CA -2.121 54.332 56.400 0.089 0.000 0.752 102 E CB 3.555 33.327 29.700 0.121 0.000 1.133 102 E HN 0.699 9.174 8.360 0.193 0.000 0.414 103 L N 8.376 129.617 121.223 0.029 0.000 2.363 103 L HA 0.244 nan 4.340 nan 0.000 0.286 103 L C -1.172 175.697 176.870 -0.001 0.000 1.106 103 L CA -0.358 54.490 54.840 0.012 0.000 0.859 103 L CB -0.143 41.901 42.059 -0.026 0.000 1.223 103 L HN 0.556 8.792 8.230 0.009 0.000 0.446 104 L N 7.554 128.783 121.223 0.010 0.000 2.102 104 L HA -0.065 nan 4.340 nan 0.000 0.202 104 L C 0.222 177.074 176.870 -0.029 0.000 1.076 104 L CA 2.403 57.239 54.840 -0.006 0.000 0.761 104 L CB 0.624 42.676 42.059 -0.013 0.000 0.921 104 L HN 0.680 8.928 8.230 0.029 0.000 0.444 105 K N -3.957 116.419 120.400 -0.040 0.000 2.607 105 K HA 0.221 nan 4.320 nan 0.000 0.287 105 K C -2.525 174.035 176.600 -0.067 0.000 0.996 105 K CA -0.654 55.602 56.287 -0.051 0.000 0.876 105 K CB 3.784 36.257 32.500 -0.046 0.000 1.496 105 K HN -0.739 7.489 8.250 -0.037 0.000 0.415 106 L N 1.801 122.983 121.223 -0.069 0.000 2.381 106 L HA 0.622 nan 4.340 nan 0.000 0.274 106 L C -1.011 175.817 176.870 -0.070 0.000 0.988 106 L CA -0.697 54.094 54.840 -0.081 0.000 0.824 106 L CB 2.458 44.475 42.059 -0.071 0.000 1.263 106 L HN 0.277 8.470 8.230 -0.060 0.000 0.410 107 E N 0.000 120.153 120.200 -0.078 0.000 2.725 107 E HA 0.000 nan 4.350 nan 0.000 0.291 107 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 107 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 107 E HN 0.000 8.301 8.360 -0.099 0.000 0.440