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 1fki_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 0.000 174.551 174.900 -0.582 0.000 0.946 1 G CA 0.000 44.509 45.100 -0.985 0.000 0.502 2 V N 0.068 119.753 119.914 -0.383 0.000 2.540 2 V HA 0.631 nan 4.120 nan 0.000 0.302 2 V C -1.458 174.578 176.094 -0.097 0.000 1.035 2 V CA -2.522 59.689 62.300 -0.148 0.000 0.873 2 V CB 2.292 34.079 31.823 -0.060 0.000 0.992 2 V HN 0.208 8.172 8.190 -0.377 0.000 0.428 3 Q N 8.583 128.353 119.800 -0.050 0.000 2.293 3 Q HA 0.352 nan 4.340 nan 0.000 0.261 3 Q C -1.422 174.569 176.000 -0.014 0.000 0.960 3 Q CA -1.389 54.395 55.803 -0.031 0.000 0.882 3 Q CB 2.714 31.441 28.738 -0.019 0.000 1.275 3 Q HN 0.281 8.426 8.270 -0.029 0.108 0.445 4 V N 4.182 124.089 119.914 -0.012 0.000 2.370 4 V HA 0.328 nan 4.120 nan 0.000 0.283 4 V C -1.081 175.014 176.094 0.003 0.000 1.023 4 V CA -0.982 61.315 62.300 -0.005 0.000 0.857 4 V CB 0.285 32.107 31.823 -0.002 0.000 0.985 4 V HN 0.371 8.553 8.190 -0.014 0.000 0.443 5 E N 8.010 128.214 120.200 0.006 0.000 2.145 5 E HA 0.347 nan 4.350 nan 0.000 0.262 5 E C -0.916 175.690 176.600 0.010 0.000 0.883 5 E CA -1.554 54.851 56.400 0.009 0.000 0.748 5 E CB 3.406 33.113 29.700 0.010 0.000 1.140 5 E HN 0.563 8.927 8.360 0.007 0.000 0.417 6 T N 7.181 121.741 114.554 0.011 0.000 2.834 6 T HA 0.118 nan 4.350 nan 0.000 0.298 6 T C -0.309 174.396 174.700 0.008 0.000 0.966 6 T CA 1.665 63.771 62.100 0.010 0.000 1.141 6 T CB 0.055 68.930 68.868 0.012 0.000 0.905 6 T HN 0.718 8.965 8.240 0.012 0.000 0.535 7 I N 7.795 128.370 120.570 0.008 0.000 2.499 7 I HA -0.051 nan 4.170 nan 0.000 0.243 7 I C 0.084 176.204 176.117 0.005 0.000 1.085 7 I CA 1.551 62.855 61.300 0.008 0.000 1.422 7 I CB 1.126 39.132 38.000 0.010 0.000 1.165 7 I HN 0.700 8.814 8.210 0.008 0.100 0.440 8 S N -2.791 112.911 115.700 0.004 0.000 2.547 8 S HA 0.508 nan 4.470 nan 0.000 0.281 8 S C -2.590 172.007 174.600 -0.005 0.000 1.118 8 S CA -2.499 55.701 58.200 0.000 0.000 0.947 8 S CB 1.299 64.500 63.200 0.000 0.000 1.053 8 S HN -0.396 7.916 8.310 0.004 0.000 0.482 9 P HA 0.260 nan 4.420 nan 0.000 0.277 9 P C -1.185 176.096 177.300 -0.032 0.000 1.240 9 P CA -0.830 62.261 63.100 -0.015 0.000 0.798 9 P CB 0.717 32.412 31.700 -0.008 0.000 0.979 10 G N 0.457 109.223 108.800 -0.057 0.000 2.606 10 G HA2 0.163 nan 3.960 nan 0.000 0.262 10 G HA3 0.163 nan 3.960 nan 0.000 0.262 10 G C -0.064 174.778 174.900 -0.096 0.000 1.394 10 G CA -0.916 44.131 45.100 -0.089 0.000 1.044 10 G HN -0.086 8.169 8.290 -0.058 0.000 0.553 11 D N -0.964 119.358 120.400 -0.130 0.000 2.312 11 D HA -0.140 nan 4.640 nan 0.000 0.211 11 D C 1.644 177.881 176.300 -0.105 0.000 0.964 11 D CA -0.243 53.694 54.000 -0.105 0.000 0.877 11 D CB 0.004 40.743 40.800 -0.103 0.000 0.924 11 D HN -0.385 7.894 8.370 -0.151 0.000 0.515 12 G N -0.945 107.743 108.800 -0.186 0.000 2.160 12 G HA2 -0.359 nan 3.960 nan 0.000 0.251 12 G HA3 -0.359 nan 3.960 nan 0.000 0.251 12 G C -0.336 174.576 174.900 0.021 0.000 1.008 12 G CA 1.025 46.078 45.100 -0.080 0.000 0.724 12 G HN -0.079 8.001 8.290 -0.267 0.050 0.514 13 R N -4.650 115.750 120.500 -0.167 0.000 2.688 13 R HA 0.105 nan 4.340 nan 0.000 0.236 13 R C -0.997 175.291 176.300 -0.021 0.000 0.981 13 R CA 0.280 56.413 56.100 0.056 0.000 1.139 13 R CB 2.709 33.030 30.300 0.035 0.000 1.677 13 R HN -0.296 8.016 8.270 -0.354 -0.255 0.554 14 T N 5.660 120.053 114.554 -0.267 0.000 2.929 14 T HA 0.343 nan 4.350 nan 0.000 0.331 14 T C -1.818 172.688 174.700 -0.323 0.000 1.120 14 T CA 0.051 62.051 62.100 -0.166 0.000 0.973 14 T CB -0.058 68.728 68.868 -0.137 0.000 1.036 14 T HN -0.241 8.053 8.240 -0.425 -0.309 0.502 15 F N 6.325 126.265 119.950 -0.017 0.000 2.458 15 F HA 0.373 nan 4.527 nan 0.000 0.330 15 F C -2.175 173.609 175.800 -0.026 0.000 1.082 15 F CA -3.517 54.472 58.000 -0.019 0.000 0.995 15 F CB 1.086 40.078 39.000 -0.012 0.000 1.170 15 F HN -0.171 8.271 8.300 0.237 0.000 0.478 16 P HA 0.054 nan 4.420 nan 0.000 0.271 16 P C -1.889 175.441 177.300 0.051 0.000 1.218 16 P CA -0.305 62.818 63.100 0.039 0.000 0.780 16 P CB 0.563 32.258 31.700 -0.009 0.000 0.901 17 K N 1.177 121.585 120.400 0.014 0.000 2.281 17 K HA 0.273 nan 4.320 nan 0.000 0.242 17 K C -0.520 176.078 176.600 -0.004 0.000 0.971 17 K CA -2.168 54.127 56.287 0.014 0.000 0.834 17 K CB 3.318 35.824 32.500 0.011 0.000 1.181 17 K HN 0.406 8.976 8.250 -0.010 -0.326 0.435 18 R N 2.531 123.034 120.500 0.006 0.000 2.494 18 R HA -0.488 nan 4.340 nan 0.000 0.291 18 R C 1.001 177.296 176.300 -0.008 0.000 0.953 18 R CA 2.250 58.353 56.100 0.005 0.000 1.098 18 R CB -0.318 29.988 30.300 0.010 0.000 0.911 18 R HN 0.538 8.815 8.270 0.011 0.000 0.407 19 G N 6.488 115.280 108.800 -0.014 0.000 2.217 19 G HA2 -0.509 nan 3.960 nan 0.000 0.246 19 G HA3 -0.509 nan 3.960 nan 0.000 0.246 19 G C -0.930 173.941 174.900 -0.048 0.000 0.990 19 G CA -0.316 44.770 45.100 -0.024 0.000 0.627 19 G HN 0.883 9.061 8.290 -0.008 0.107 0.522 20 Q N 0.945 120.705 119.800 -0.066 0.000 2.306 20 Q HA 0.089 nan 4.340 nan 0.000 0.241 20 Q C -0.680 175.224 176.000 -0.160 0.000 0.948 20 Q CA -0.686 55.060 55.803 -0.094 0.000 0.886 20 Q CB 1.400 30.084 28.738 -0.089 0.000 1.227 20 Q HN -0.216 7.950 8.270 -0.056 0.071 0.457 21 T N 4.260 118.715 114.554 -0.166 0.000 2.728 21 T HA 0.325 nan 4.350 nan 0.000 0.296 21 T C -0.754 173.775 174.700 -0.285 0.000 0.940 21 T CA 0.860 62.821 62.100 -0.233 0.000 1.013 21 T CB 0.026 68.799 68.868 -0.160 0.000 0.912 21 T HN -0.047 7.975 8.240 -0.126 0.143 0.484 22 C N 9.153 128.158 119.300 -0.492 0.000 2.435 22 C HA 0.586 nan 4.460 nan 0.000 0.375 22 C C -0.652 174.186 174.990 -0.253 0.000 1.281 22 C CA -0.314 58.452 59.018 -0.419 0.000 1.963 22 C CB -0.415 26.912 27.740 -0.689 0.000 2.490 22 C HN 0.643 8.430 8.230 -0.738 0.000 0.557 23 V N 6.176 126.024 119.914 -0.109 0.000 2.347 23 V HA 0.673 nan 4.120 nan 0.000 0.280 23 V C -1.365 174.756 176.094 0.044 0.000 1.021 23 V CA -0.400 61.877 62.300 -0.037 0.000 0.847 23 V CB 0.353 32.144 31.823 -0.052 0.000 0.990 23 V HN 0.642 8.770 8.190 -0.105 0.000 0.444 24 V N 1.946 121.955 119.914 0.158 0.000 3.040 24 V HA 0.870 nan 4.120 nan 0.000 0.312 24 V C -1.960 174.261 176.094 0.212 0.000 1.115 24 V CA -2.833 59.606 62.300 0.232 0.000 0.998 24 V CB 3.626 35.687 31.823 0.397 0.000 1.042 24 V HN 1.017 9.322 8.190 0.191 0.000 0.433 25 H N 2.171 121.407 119.070 0.277 0.000 2.529 25 H HA 1.016 nan 4.556 nan 0.000 0.348 25 H C -1.793 173.737 175.328 0.337 0.000 1.152 25 H CA -1.837 54.361 56.048 0.251 0.000 1.202 25 H CB 3.717 33.552 29.762 0.122 0.000 1.562 25 H HN -0.103 8.347 8.280 0.283 0.000 0.515 26 Y N -1.279 119.254 120.300 0.390 0.000 2.625 26 Y HA 0.610 nan 4.550 nan 0.000 0.338 26 Y C -2.598 173.436 175.900 0.222 0.000 1.123 26 Y CA -1.965 56.331 58.100 0.326 0.000 1.046 26 Y CB 2.475 41.249 38.460 0.523 0.000 1.299 26 Y HN 0.861 9.277 8.280 0.227 0.000 0.464 27 T N 2.179 116.892 114.554 0.266 0.000 2.879 27 T HA 0.514 nan 4.350 nan 0.000 0.290 27 T C -1.473 173.258 174.700 0.052 0.000 0.993 27 T CA -0.386 61.729 62.100 0.025 0.000 0.975 27 T CB 2.552 71.384 68.868 -0.061 0.000 0.981 27 T HN 0.414 8.895 8.240 0.402 0.000 0.439 28 G N 4.255 112.871 108.800 -0.307 0.000 2.343 28 G HA2 0.921 nan 3.960 nan 0.000 0.319 28 G HA3 0.921 nan 3.960 nan 0.000 0.319 28 G C -2.832 171.178 174.900 -1.483 0.000 1.126 28 G CA -1.347 43.024 45.100 -1.216 0.000 0.889 28 G HN 0.824 8.917 8.290 -0.328 0.000 0.457 29 M N 3.350 122.387 119.600 -0.938 0.000 2.550 29 M HA 0.762 nan 4.480 nan 0.000 0.292 29 M C -1.170 175.163 176.300 0.055 0.000 1.221 29 M CA -0.674 54.410 55.300 -0.360 0.000 0.873 29 M CB 5.156 37.641 32.600 -0.191 0.000 1.727 29 M HN 0.950 8.734 8.290 -0.843 0.000 0.459 30 L N -0.781 120.553 121.223 0.185 0.000 2.479 30 L HA 0.090 nan 4.340 nan 0.000 0.249 30 L C 1.126 178.039 176.870 0.071 0.000 1.178 30 L CA -0.339 54.592 54.840 0.153 0.000 0.811 30 L CB 0.213 42.349 42.059 0.128 0.000 1.187 30 L HN 0.477 8.808 8.230 0.168 0.000 0.480 31 E N 0.604 120.840 120.200 0.061 0.000 2.267 31 E HA -0.401 nan 4.350 nan 0.000 0.197 31 E C 0.098 176.715 176.600 0.028 0.000 0.998 31 E CA 2.921 59.346 56.400 0.041 0.000 0.830 31 E CB -0.254 29.471 29.700 0.042 0.000 0.751 31 E HN 0.913 9.314 8.360 0.069 0.000 0.491 32 D N -4.658 115.759 120.400 0.028 0.000 2.349 32 D HA -0.103 nan 4.640 nan 0.000 0.224 32 D C 0.728 177.034 176.300 0.010 0.000 1.029 32 D CA -0.292 53.719 54.000 0.019 0.000 0.879 32 D CB -0.676 40.136 40.800 0.020 0.000 0.906 32 D HN -0.518 7.826 8.370 0.037 0.048 0.528 33 G N -0.277 108.526 108.800 0.005 0.000 2.195 33 G HA2 -0.456 nan 3.960 nan 0.000 0.246 33 G HA3 -0.456 nan 3.960 nan 0.000 0.246 33 G C -0.566 174.322 174.900 -0.021 0.000 0.984 33 G CA -0.352 44.739 45.100 -0.014 0.000 0.633 33 G HN 0.024 8.243 8.290 0.011 0.077 0.525 34 K N 1.498 121.899 120.400 0.003 0.000 2.416 34 K HA -0.093 nan 4.320 nan 0.000 0.283 34 K C -1.119 175.480 176.600 -0.002 0.000 1.037 34 K CA 0.203 56.496 56.287 0.010 0.000 0.995 34 K CB 0.707 33.231 32.500 0.039 0.000 0.938 34 K HN -0.748 7.661 8.250 0.016 -0.149 0.475 35 K N 6.863 127.236 120.400 -0.046 0.000 2.258 35 K HA 0.146 nan 4.320 nan 0.000 0.284 35 K C 0.121 176.690 176.600 -0.052 0.000 1.051 35 K CA -0.114 56.089 56.287 -0.141 0.000 0.923 35 K CB 0.155 32.576 32.500 -0.132 0.000 1.046 35 K HN -0.125 8.111 8.250 -0.023 0.000 0.474 36 F N 3.343 123.259 119.950 -0.057 0.000 2.720 36 F HA 0.358 nan 4.527 nan 0.000 0.301 36 F C -0.391 175.392 175.800 -0.028 0.000 1.103 36 F CA -1.018 56.956 58.000 -0.044 0.000 1.291 36 F CB 0.981 39.948 39.000 -0.055 0.000 1.086 36 F HN 0.723 8.580 8.300 -0.738 0.000 0.592 37 D N -1.561 118.733 120.400 -0.177 0.000 2.728 37 D HA 0.088 nan 4.640 nan 0.000 0.249 37 D C -2.583 173.598 176.300 -0.199 0.000 1.225 37 D CA 0.371 54.337 54.000 -0.057 0.000 0.748 37 D CB 2.448 43.339 40.800 0.150 0.000 1.326 37 D HN -0.780 7.291 8.370 -0.498 0.000 0.426 38 S N 0.096 115.652 115.700 -0.241 0.000 2.563 38 S HA 0.406 nan 4.470 nan 0.000 0.279 38 S C -0.281 174.089 174.600 -0.383 0.000 1.155 38 S CA -0.948 57.016 58.200 -0.395 0.000 0.928 38 S CB 1.696 64.758 63.200 -0.231 0.000 1.107 38 S HN -0.133 8.080 8.310 -0.162 0.000 0.462 39 S N 6.751 122.122 115.700 -0.547 0.000 2.406 39 S HA -0.112 nan 4.470 nan 0.000 0.228 39 S C 1.981 176.603 174.600 0.037 0.000 1.020 39 S CA 2.699 60.810 58.200 -0.148 0.000 0.965 39 S CB 0.406 63.623 63.200 0.029 0.000 0.798 39 S HN 0.742 8.529 8.310 -0.871 0.000 0.488 40 R N 1.120 121.569 120.500 -0.085 0.000 2.091 40 R HA -0.305 nan 4.340 nan 0.000 0.238 40 R C 2.495 178.727 176.300 -0.115 0.000 1.136 40 R CA 3.049 59.009 56.100 -0.232 0.000 0.959 40 R CB -0.265 29.857 30.300 -0.296 0.000 0.856 40 R HN -0.555 7.605 8.270 -0.146 0.023 0.437 41 D N -1.008 119.333 120.400 -0.100 0.000 2.263 41 D HA -0.129 nan 4.640 nan 0.000 0.208 41 D C 0.699 176.982 176.300 -0.028 0.000 0.971 41 D CA 2.411 56.372 54.000 -0.064 0.000 0.867 41 D CB -0.255 40.502 40.800 -0.071 0.000 0.929 41 D HN -0.532 7.760 8.370 -0.131 -0.000 0.492 42 R N -3.949 116.548 120.500 -0.005 0.000 2.468 42 R HA 0.125 nan 4.340 nan 0.000 0.280 42 R C -0.062 176.271 176.300 0.054 0.000 0.963 42 R CA -1.200 54.915 56.100 0.025 0.000 1.083 42 R CB -0.094 30.228 30.300 0.037 0.000 1.200 42 R HN -0.601 7.512 8.270 -0.009 0.152 0.541 43 N N 0.591 119.328 118.700 0.062 0.000 2.699 43 N HA -0.471 nan 4.740 nan 0.000 0.256 43 N C -1.472 174.137 175.510 0.166 0.000 0.993 43 N CA 1.526 54.641 53.050 0.108 0.000 0.759 43 N CB -0.848 37.672 38.487 0.054 0.000 0.906 43 N HN -0.066 8.112 8.380 0.024 0.216 0.541 44 K N -0.183 120.348 120.400 0.218 0.000 2.541 44 K HA 0.332 nan 4.320 nan 0.000 0.250 44 K C -3.090 173.582 176.600 0.120 0.000 0.950 44 K CA -2.962 53.415 56.287 0.150 0.000 0.805 44 K CB 2.175 34.747 32.500 0.120 0.000 1.166 44 K HN -0.416 7.988 8.250 0.256 0.000 0.430 45 P HA 0.051 nan 4.420 nan 0.000 0.269 45 P C -1.430 175.924 177.300 0.090 0.000 1.209 45 P CA -0.085 62.872 63.100 -0.238 0.000 0.776 45 P CB 0.397 31.955 31.700 -0.237 0.000 0.876 46 F N 5.192 125.187 119.950 0.074 0.000 2.385 46 F HA 0.174 nan 4.527 nan 0.000 0.336 46 F C -1.686 174.235 175.800 0.202 0.000 1.100 46 F CA -0.998 57.127 58.000 0.208 0.000 1.116 46 F CB 2.857 42.102 39.000 0.409 0.000 1.166 46 F HN 0.665 9.140 8.300 0.291 0.000 0.511 47 K N 5.575 125.629 120.400 -0.577 0.000 2.371 47 K HA 0.718 nan 4.320 nan 0.000 0.251 47 K C -1.494 174.784 176.600 -0.536 0.000 0.934 47 K CA -1.216 54.833 56.287 -0.397 0.000 0.798 47 K CB 3.137 35.498 32.500 -0.230 0.000 1.204 47 K HN 0.028 7.767 8.250 -0.852 0.000 0.427 48 F N -1.252 118.452 119.950 -0.410 0.000 2.668 48 F HA 0.573 nan 4.527 nan 0.000 0.309 48 F C -2.557 173.181 175.800 -0.103 0.000 1.117 48 F CA -2.101 55.737 58.000 -0.270 0.000 0.951 48 F CB 3.109 42.014 39.000 -0.158 0.000 1.323 48 F HN 0.434 8.516 8.300 -0.362 0.000 0.451 49 M N 0.808 120.423 119.600 0.024 0.000 2.113 49 M HA 0.486 nan 4.480 nan 0.000 0.352 49 M C -1.367 174.957 176.300 0.041 0.000 1.170 49 M CA -1.265 53.996 55.300 -0.065 0.000 1.053 49 M CB 2.056 34.650 32.600 -0.010 0.000 1.601 49 M HN 0.183 8.858 8.290 0.160 -0.289 0.459 50 L N 7.676 128.843 121.223 -0.093 0.000 2.455 50 L HA -0.187 nan 4.340 nan 0.000 0.272 50 L C -0.005 176.911 176.870 0.076 0.000 1.174 50 L CA 1.229 56.101 54.840 0.054 0.000 0.869 50 L CB -0.024 42.010 42.059 -0.041 0.000 1.130 50 L HN 0.516 8.616 8.230 -0.216 0.000 0.474 51 G N 4.907 113.780 108.800 0.121 0.000 2.213 51 G HA2 -0.444 nan 3.960 nan 0.000 0.236 51 G HA3 -0.444 nan 3.960 nan 0.000 0.236 51 G C -0.221 174.719 174.900 0.066 0.000 0.991 51 G CA 0.974 46.118 45.100 0.074 0.000 0.629 51 G HN 0.309 8.912 8.290 0.181 -0.205 0.517 52 K N 0.613 121.064 120.400 0.086 0.000 2.486 52 K HA -0.031 nan 4.320 nan 0.000 0.194 52 K C 0.130 176.765 176.600 0.057 0.000 1.033 52 K CA -0.045 56.281 56.287 0.065 0.000 1.004 52 K CB 0.236 32.778 32.500 0.071 0.000 0.798 52 K HN -0.433 7.816 8.250 0.116 0.071 0.495 53 Q N -4.038 115.800 119.800 0.063 0.000 2.481 53 Q HA -0.297 nan 4.340 nan 0.000 0.258 53 Q C -0.397 175.611 176.000 0.013 0.000 0.961 53 Q CA 1.378 57.197 55.803 0.026 0.000 1.121 53 Q CB -2.857 25.884 28.738 0.006 0.000 1.503 53 Q HN -0.157 8.409 8.270 0.087 -0.245 0.544 54 E N -3.627 116.595 120.200 0.038 0.000 2.489 54 E HA -0.046 nan 4.350 nan 0.000 0.193 54 E C -0.866 175.707 176.600 -0.045 0.000 1.057 54 E CA 0.376 56.788 56.400 0.020 0.000 0.866 54 E CB 0.489 30.226 29.700 0.060 0.000 0.916 54 E HN 0.567 8.956 8.360 0.083 0.021 0.500 55 V N -6.136 113.704 119.914 -0.123 0.000 3.001 55 V HA 0.243 nan 4.120 nan 0.000 0.314 55 V C -0.440 175.496 176.094 -0.263 0.000 1.099 55 V CA -3.203 58.909 62.300 -0.313 0.000 0.989 55 V CB 2.976 34.431 31.823 -0.614 0.000 1.040 55 V HN -0.864 7.224 8.190 -0.071 0.059 0.434 56 I N -4.755 115.594 120.570 -0.369 0.000 3.045 56 I HA 0.047 nan 4.170 nan 0.000 0.288 56 I C 0.776 176.820 176.117 -0.122 0.000 1.238 56 I CA 0.144 61.267 61.300 -0.294 0.000 1.396 56 I CB 0.645 38.380 38.000 -0.441 0.000 1.355 56 I HN -0.133 7.759 8.210 -0.530 0.000 0.601 57 R N 3.949 124.390 120.500 -0.099 0.000 2.105 57 R HA -0.389 nan 4.340 nan 0.000 0.239 57 R C 1.941 178.319 176.300 0.130 0.000 1.135 57 R CA 3.224 59.301 56.100 -0.038 0.000 0.967 57 R CB -0.256 29.917 30.300 -0.212 0.000 0.861 57 R HN 0.795 8.974 8.270 -0.153 0.000 0.442 58 G N -3.157 105.771 108.800 0.213 0.000 2.448 58 G HA2 -0.249 nan 3.960 nan 0.000 0.219 58 G HA3 -0.249 nan 3.960 nan 0.000 0.219 58 G C 1.219 176.207 174.900 0.147 0.000 1.127 58 G CA 1.697 46.948 45.100 0.251 0.000 0.766 58 G HN 0.287 8.668 8.290 0.151 0.000 0.552 59 W N 1.193 122.404 121.300 -0.149 0.000 2.443 59 W HA -0.125 nan 4.660 nan 0.000 0.296 59 W C 1.829 178.299 176.519 -0.081 0.000 1.202 59 W CA 3.726 60.934 57.345 -0.229 0.000 1.312 59 W CB 0.256 29.418 29.460 -0.497 0.000 1.120 59 W HN -0.463 7.724 8.180 0.223 0.126 0.536 60 E N -0.439 119.865 120.200 0.173 0.000 2.072 60 E HA -0.381 nan 4.350 nan 0.000 0.191 60 E C 2.625 179.320 176.600 0.157 0.000 0.985 60 E CA 3.941 60.461 56.400 0.199 0.000 0.801 60 E CB -0.135 29.649 29.700 0.140 0.000 0.750 60 E HN -0.331 8.039 8.360 0.132 0.069 0.452 61 E N -2.118 118.162 120.200 0.134 0.000 2.112 61 E HA -0.197 nan 4.350 nan 0.000 0.190 61 E C 2.685 179.330 176.600 0.074 0.000 0.979 61 E CA 1.814 58.283 56.400 0.115 0.000 0.814 61 E CB 0.040 29.839 29.700 0.166 0.000 0.762 61 E HN 0.157 8.606 8.360 0.147 0.000 0.460 62 G N -0.386 108.440 108.800 0.043 0.000 2.414 62 G HA2 -0.208 nan 3.960 nan 0.000 0.215 62 G HA3 -0.208 nan 3.960 nan 0.000 0.215 62 G C 1.795 176.682 174.900 -0.021 0.000 1.188 62 G CA 1.878 46.965 45.100 -0.022 0.000 0.783 62 G HN -0.416 7.804 8.290 0.060 0.106 0.537 63 V N 2.813 122.716 119.914 -0.018 0.000 2.667 63 V HA -0.201 nan 4.120 nan 0.000 0.252 63 V C 2.152 178.305 176.094 0.099 0.000 1.065 63 V CA 2.576 64.892 62.300 0.027 0.000 1.083 63 V CB -1.068 30.840 31.823 0.143 0.000 0.692 63 V HN -0.094 8.088 8.190 -0.012 0.000 0.468 64 A N -0.159 122.731 122.820 0.116 0.000 2.070 64 A HA -0.197 nan 4.320 nan 0.000 0.220 64 A C 0.464 178.132 177.584 0.141 0.000 1.159 64 A CA 2.692 54.799 52.037 0.117 0.000 0.656 64 A CB -0.377 18.675 19.000 0.087 0.000 0.800 64 A HN -0.406 7.816 8.150 0.119 0.000 0.453 65 Q N -4.551 115.324 119.800 0.125 0.000 2.189 65 Q HA 0.124 nan 4.340 nan 0.000 0.221 65 Q C -0.303 175.877 176.000 0.300 0.000 0.848 65 Q CA -0.601 55.292 55.803 0.149 0.000 1.007 65 Q CB 0.207 28.970 28.738 0.041 0.000 1.116 65 Q HN -0.513 7.653 8.270 0.090 0.158 0.481 66 M N 0.898 120.664 119.600 0.276 0.000 2.508 66 M HA 0.336 nan 4.480 nan 0.000 0.327 66 M C -1.033 175.245 176.300 -0.036 0.000 1.160 66 M CA 0.104 55.487 55.300 0.138 0.000 0.980 66 M CB 3.559 36.174 32.600 0.025 0.000 1.693 66 M HN -0.417 7.859 8.290 0.243 0.159 0.452 67 S N 0.087 115.587 115.700 -0.332 0.000 2.681 67 S HA 0.700 nan 4.470 nan 0.000 0.299 67 S C -0.175 174.246 174.600 -0.299 0.000 1.113 67 S CA -1.937 55.879 58.200 -0.639 0.000 1.013 67 S CB 1.853 64.451 63.200 -1.003 0.000 1.076 67 S HN 0.445 8.932 8.310 -0.193 -0.293 0.534 68 V N 0.181 119.944 119.914 -0.251 0.000 2.617 68 V HA -0.256 nan 4.120 nan 0.000 0.304 68 V C 0.848 176.877 176.094 -0.109 0.000 1.040 68 V CA 2.505 64.721 62.300 -0.141 0.000 1.149 68 V CB -1.258 30.495 31.823 -0.118 0.000 0.914 68 V HN -0.084 7.924 8.190 -0.305 0.000 0.487 69 G N 5.830 114.590 108.800 -0.065 0.000 2.199 69 G HA2 -0.505 nan 3.960 nan 0.000 0.254 69 G HA3 -0.505 nan 3.960 nan 0.000 0.254 69 G C -1.017 173.861 174.900 -0.037 0.000 0.982 69 G CA 0.076 45.150 45.100 -0.042 0.000 0.632 69 G HN 0.822 9.080 8.290 -0.053 0.000 0.529 70 Q N 0.884 120.652 119.800 -0.053 0.000 2.352 70 Q HA -0.093 nan 4.340 nan 0.000 0.260 70 Q C -1.868 174.125 176.000 -0.013 0.000 0.976 70 Q CA 0.589 56.370 55.803 -0.037 0.000 0.881 70 Q CB 1.377 30.085 28.738 -0.050 0.000 1.235 70 Q HN -0.441 7.716 8.270 -0.076 0.067 0.419 71 R N 3.979 124.478 120.500 -0.002 0.000 2.513 71 R HA 0.775 nan 4.340 nan 0.000 0.301 71 R C -2.446 173.858 176.300 0.007 0.000 0.968 71 R CA -1.367 54.741 56.100 0.012 0.000 0.872 71 R CB 3.230 33.542 30.300 0.021 0.000 1.177 71 R HN 0.505 8.773 8.270 -0.004 0.000 0.444 72 A N 5.467 128.289 122.820 0.004 0.000 2.566 72 A HA 0.793 nan 4.320 nan 0.000 0.292 72 A C -3.048 174.542 177.584 0.011 0.000 1.112 72 A CA -1.468 50.570 52.037 0.002 0.000 0.707 72 A CB 4.542 23.535 19.000 -0.011 0.000 1.302 72 A HN 1.004 9.157 8.150 0.005 0.000 0.409 73 K N 0.748 121.158 120.400 0.017 0.000 2.293 73 K HA 0.765 nan 4.320 nan 0.000 0.267 73 K C -1.462 175.158 176.600 0.033 0.000 1.010 73 K CA -1.646 54.662 56.287 0.036 0.000 0.875 73 K CB 1.746 34.264 32.500 0.030 0.000 1.106 73 K HN 0.571 8.717 8.250 0.012 0.111 0.450 74 L N 7.584 128.840 121.223 0.054 0.000 2.282 74 L HA 0.547 nan 4.340 nan 0.000 0.288 74 L C -1.169 175.769 176.870 0.113 0.000 1.033 74 L CA -1.198 53.671 54.840 0.049 0.000 0.807 74 L CB 0.788 42.842 42.059 -0.008 0.000 1.209 74 L HN 0.869 9.152 8.230 0.088 0.000 0.423 75 T N 6.626 121.224 114.554 0.074 0.000 2.770 75 T HA 0.546 nan 4.350 nan 0.000 0.297 75 T C -0.972 173.774 174.700 0.077 0.000 0.997 75 T CA 0.137 62.287 62.100 0.084 0.000 0.949 75 T CB -0.020 68.876 68.868 0.046 0.000 0.941 75 T HN 0.610 8.874 8.240 0.039 0.000 0.457 76 I N 8.785 129.436 120.570 0.135 0.000 2.362 76 I HA 0.532 nan 4.170 nan 0.000 0.289 76 I C -1.101 175.089 176.117 0.121 0.000 0.994 76 I CA -1.521 59.857 61.300 0.129 0.000 1.158 76 I CB 2.336 40.479 38.000 0.239 0.000 1.315 76 I HN 1.104 9.421 8.210 0.178 0.000 0.451 77 S N 7.932 123.672 115.700 0.067 0.000 2.579 77 S HA 0.238 nan 4.470 nan 0.000 0.275 77 S C -0.254 174.441 174.600 0.159 0.000 1.345 77 S CA -1.576 56.680 58.200 0.094 0.000 1.031 77 S CB -0.885 62.346 63.200 0.052 0.000 0.892 77 S HN 0.502 8.805 8.310 -0.012 0.000 0.529 78 P HA -0.204 nan 4.420 nan 0.000 0.217 78 P C 0.000 177.396 177.300 0.160 0.000 1.148 78 P CA 2.758 65.958 63.100 0.166 0.000 0.828 78 P CB -0.420 31.392 31.700 0.187 0.000 0.783 79 D N -2.935 117.585 120.400 0.199 0.000 2.348 79 D HA -0.216 nan 4.640 nan 0.000 0.216 79 D C 0.503 176.898 176.300 0.158 0.000 0.970 79 D CA 1.818 55.924 54.000 0.177 0.000 0.889 79 D CB -1.351 39.570 40.800 0.201 0.000 0.912 79 D HN 0.309 8.790 8.370 0.207 0.014 0.524 80 Y N -1.616 118.691 120.300 0.011 0.000 2.507 80 Y HA 0.032 nan 4.550 nan 0.000 0.254 80 Y C -1.703 174.161 175.900 -0.061 0.000 1.171 80 Y CA -0.173 57.920 58.100 -0.012 0.000 1.238 80 Y CB 0.590 39.058 38.460 0.014 0.000 1.148 80 Y HN -0.310 8.013 8.280 0.356 0.171 0.525 81 A N 0.637 123.474 122.820 0.027 0.000 2.751 81 A HA 0.290 nan 4.320 nan 0.000 0.201 81 A C -0.922 176.469 177.584 -0.323 0.000 1.619 81 A CA 0.034 51.969 52.037 -0.170 0.000 1.607 81 A CB 0.571 19.592 19.000 0.036 0.000 1.580 81 A HN -0.356 7.651 8.150 0.057 0.177 0.499 82 Y N -1.429 118.891 120.300 0.034 0.000 2.507 82 Y HA 0.128 nan 4.550 nan 0.000 0.254 82 Y C 0.625 176.497 175.900 -0.047 0.000 1.171 82 Y CA -0.271 57.825 58.100 -0.006 0.000 1.238 82 Y CB 0.983 39.441 38.460 -0.002 0.000 1.148 82 Y HN 0.104 8.489 8.280 0.176 0.000 0.525 83 G N 0.238 109.077 108.800 0.066 0.000 2.634 83 G HA2 -0.535 nan 3.960 nan 0.000 0.309 83 G HA3 -0.535 nan 3.960 nan 0.000 0.309 83 G C -0.240 174.511 174.900 -0.248 0.000 1.265 83 G CA 1.107 46.187 45.100 -0.032 0.000 0.998 83 G HN -0.056 8.214 8.290 0.075 0.065 0.551 84 A N 1.359 123.984 122.820 -0.326 0.000 2.072 84 A HA -0.052 nan 4.320 nan 0.000 0.216 84 A C 1.453 178.910 177.584 -0.212 0.000 1.156 84 A CA 2.387 54.139 52.037 -0.475 0.000 0.701 84 A CB -0.090 18.760 19.000 -0.249 0.000 0.816 84 A HN 0.463 8.514 8.150 -0.164 0.000 0.458 85 T N -5.153 109.335 114.554 -0.110 0.000 2.942 85 T HA -0.001 nan 4.350 nan 0.000 0.265 85 T C 1.046 175.688 174.700 -0.097 0.000 1.062 85 T CA 0.295 62.348 62.100 -0.079 0.000 1.139 85 T CB 0.058 68.900 68.868 -0.043 0.000 0.883 85 T HN -0.396 7.797 8.240 -0.079 0.000 0.468 86 G N 3.460 112.221 108.800 -0.064 0.000 2.601 86 G HA2 -0.377 nan 3.960 nan 0.000 0.252 86 G HA3 -0.377 nan 3.960 nan 0.000 0.252 86 G C -1.753 172.987 174.900 -0.267 0.000 1.294 86 G CA -0.170 44.865 45.100 -0.108 0.000 0.912 86 G HN -0.589 7.694 8.290 -0.011 0.000 0.574 87 H N 1.944 120.746 119.070 -0.446 0.000 2.970 87 H HA 0.377 nan 4.556 nan 0.000 0.315 87 H C -2.152 172.992 175.328 -0.306 0.000 0.992 87 H CA -2.758 52.979 56.048 -0.518 0.000 1.363 87 H CB 1.317 30.589 29.762 -0.817 0.000 1.532 87 H HN 0.013 8.023 8.280 -0.252 0.118 0.514 88 P HA -0.235 nan 4.420 nan 0.000 0.251 88 P C 0.217 177.428 177.300 -0.148 0.000 1.154 88 P CA 1.202 64.158 63.100 -0.241 0.000 0.805 88 P CB -0.918 30.638 31.700 -0.239 0.000 0.759 89 G N 2.686 111.423 108.800 -0.105 0.000 2.199 89 G HA2 -0.412 nan 3.960 nan 0.000 0.254 89 G HA3 -0.412 nan 3.960 nan 0.000 0.254 89 G C -0.712 174.153 174.900 -0.058 0.000 0.982 89 G CA 0.243 45.302 45.100 -0.067 0.000 0.632 89 G HN 0.490 8.716 8.290 -0.107 0.000 0.529 90 I N -0.274 120.248 120.570 -0.081 0.000 3.393 90 I HA 0.164 nan 4.170 nan 0.000 0.250 90 I C -0.843 175.135 176.117 -0.231 0.000 1.122 90 I CA 1.075 62.300 61.300 -0.125 0.000 1.484 90 I CB 2.137 40.066 38.000 -0.119 0.000 1.468 90 I HN -0.394 7.677 8.210 -0.089 0.086 0.461 91 I N -1.496 118.907 120.570 -0.279 0.000 2.354 91 I HA 0.374 nan 4.170 nan 0.000 0.292 91 I C -2.173 173.845 176.117 -0.165 0.000 0.989 91 I CA -3.218 57.907 61.300 -0.293 0.000 1.188 91 I CB 1.674 39.434 38.000 -0.400 0.000 1.342 91 I HN -0.121 7.850 8.210 -0.223 0.105 0.457 92 P HA 0.225 nan 4.420 nan 0.000 0.272 92 P C -2.068 175.205 177.300 -0.045 0.000 1.230 92 P CA -2.049 61.017 63.100 -0.058 0.000 0.788 92 P CB -1.014 30.671 31.700 -0.024 0.000 0.949 93 P HA -0.247 nan 4.420 nan 0.000 0.264 93 P C -0.482 176.811 177.300 -0.012 0.000 1.183 93 P CA 0.748 63.786 63.100 -0.103 0.000 0.763 93 P CB 0.036 31.680 31.700 -0.092 0.000 0.807 94 H N -1.431 117.669 119.070 0.049 0.000 2.839 94 H HA -0.439 nan 4.556 nan 0.000 0.298 94 H C -1.048 174.313 175.328 0.056 0.000 1.224 94 H CA 1.449 57.530 56.048 0.054 0.000 1.144 94 H CB -2.461 27.324 29.762 0.039 0.000 1.372 94 H HN 0.592 8.733 8.280 -0.231 0.000 0.408 95 A N -1.040 121.855 122.820 0.126 0.000 2.309 95 A HA 0.194 nan 4.320 nan 0.000 0.298 95 A C -0.809 176.852 177.584 0.128 0.000 1.165 95 A CA -0.642 51.459 52.037 0.107 0.000 0.821 95 A CB 1.354 20.390 19.000 0.060 0.000 1.102 95 A HN -0.718 7.457 8.150 0.085 0.026 0.500 96 T N 3.676 118.299 114.554 0.114 0.000 2.832 96 T HA 0.036 nan 4.350 nan 0.000 0.296 96 T C -1.194 173.588 174.700 0.137 0.000 0.968 96 T CA 0.846 63.018 62.100 0.120 0.000 1.107 96 T CB 0.453 69.375 68.868 0.091 0.000 0.916 96 T HN 0.213 8.512 8.240 0.098 0.000 0.517 97 L N 6.122 127.456 121.223 0.184 0.000 2.334 97 L HA 0.725 nan 4.340 nan 0.000 0.276 97 L C -1.606 175.377 176.870 0.188 0.000 1.014 97 L CA -1.286 53.684 54.840 0.217 0.000 0.815 97 L CB 2.718 45.000 42.059 0.371 0.000 1.268 97 L HN 0.369 8.717 8.230 0.195 0.000 0.428 98 V N 2.625 122.579 119.914 0.068 0.000 2.540 98 V HA 0.691 nan 4.120 nan 0.000 0.302 98 V C -1.728 174.335 176.094 -0.052 0.000 1.035 98 V CA -1.102 61.238 62.300 0.067 0.000 0.873 98 V CB 1.879 33.719 31.823 0.028 0.000 0.992 98 V HN 0.705 8.897 8.190 0.004 0.000 0.428 99 F N 5.577 125.592 119.950 0.107 0.000 2.540 99 F HA 0.563 nan 4.527 nan 0.000 0.317 99 F C -2.227 173.612 175.800 0.064 0.000 1.104 99 F CA -1.485 56.594 58.000 0.131 0.000 0.913 99 F CB 4.285 43.429 39.000 0.241 0.000 1.170 99 F HN 0.818 9.308 8.300 0.317 0.000 0.450 100 D N 3.441 123.992 120.400 0.251 0.000 2.274 100 D HA 0.517 nan 4.640 nan 0.000 0.239 100 D C -1.619 174.804 176.300 0.206 0.000 1.104 100 D CA -1.325 52.767 54.000 0.153 0.000 0.840 100 D CB 1.295 42.150 40.800 0.092 0.000 1.100 100 D HN 0.589 9.119 8.370 0.267 0.000 0.477 101 V N 5.843 125.817 119.914 0.100 0.000 2.540 101 V HA 0.620 nan 4.120 nan 0.000 0.302 101 V C -2.298 173.831 176.094 0.058 0.000 1.035 101 V CA -1.410 60.927 62.300 0.061 0.000 0.873 101 V CB 3.410 35.096 31.823 -0.229 0.000 0.992 101 V HN 0.851 9.072 8.190 0.052 0.000 0.428 102 E N 6.122 126.392 120.200 0.116 0.000 2.165 102 E HA 0.658 nan 4.350 nan 0.000 0.266 102 E C -2.179 174.470 176.600 0.081 0.000 0.889 102 E CA -2.056 54.396 56.400 0.087 0.000 0.756 102 E CB 3.781 33.551 29.700 0.118 0.000 1.131 102 E HN 0.468 8.942 8.360 0.190 0.000 0.411 103 L N 8.184 129.425 121.223 0.030 0.000 2.312 103 L HA 0.304 nan 4.340 nan 0.000 0.287 103 L C -1.214 175.659 176.870 0.006 0.000 1.091 103 L CA -0.606 54.244 54.840 0.016 0.000 0.846 103 L CB 0.067 42.112 42.059 -0.023 0.000 1.219 103 L HN 0.487 8.722 8.230 0.009 0.000 0.439 104 L N 7.616 128.852 121.223 0.021 0.000 2.127 104 L HA -0.084 nan 4.340 nan 0.000 0.203 104 L C -0.029 176.832 176.870 -0.014 0.000 1.080 104 L CA 2.164 57.012 54.840 0.014 0.000 0.768 104 L CB 0.325 42.400 42.059 0.026 0.000 0.924 104 L HN 0.723 8.975 8.230 0.036 0.000 0.444 105 K N -6.063 114.319 120.400 -0.029 0.000 2.755 105 K HA 0.196 nan 4.320 nan 0.000 0.294 105 K C -2.552 174.008 176.600 -0.066 0.000 1.060 105 K CA -0.847 55.413 56.287 -0.046 0.000 0.845 105 K CB 2.338 34.816 32.500 -0.038 0.000 1.539 105 K HN -0.544 7.690 8.250 -0.027 0.000 0.379 106 L N -0.240 120.942 121.223 -0.068 0.000 2.362 106 L HA 0.682 nan 4.340 nan 0.000 0.271 106 L C -1.012 175.815 176.870 -0.072 0.000 1.002 106 L CA -0.662 54.129 54.840 -0.082 0.000 0.818 106 L CB 2.629 44.643 42.059 -0.074 0.000 1.298 106 L HN 0.243 8.438 8.230 -0.058 0.000 0.420 107 E N 0.000 120.150 120.200 -0.083 0.000 2.725 107 E HA 0.000 nan 4.350 nan 0.000 0.291 107 E CA 0.000 56.359 56.400 -0.069 0.000 0.976 107 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 107 E HN 0.000 8.296 8.360 -0.107 0.000 0.440