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 2j8x_1_B DATA FIRST_RESID 2 DATA SEQUENCE TNLSDIIEKE TGKQLVIQES ILMLPEEVEE VIGNKPESDI LVHTAYDEST DATA SEQUENCE DENVMLLTSD APEYKPWALV IQDSNGENKI KML 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.109 62.100 0.014 0.000 1.349 2 T CB 0.000 68.878 68.868 0.017 0.000 0.612 3 N N 2.013 120.702 118.700 -0.020 0.000 2.292 3 N HA 0.059 4.799 4.740 0.000 0.000 0.242 3 N C 1.201 176.658 175.510 -0.088 0.000 1.243 3 N CA -0.101 52.916 53.050 -0.055 0.000 0.851 3 N CB 0.479 38.937 38.487 -0.048 0.000 1.093 3 N HN 0.624 nan 8.380 nan 0.000 0.450 4 L N 1.876 122.999 121.223 -0.166 0.000 2.141 4 L HA -0.175 4.165 4.340 0.000 0.000 0.209 4 L C 2.392 179.179 176.870 -0.139 0.000 1.094 4 L CA 1.312 56.019 54.840 -0.222 0.000 0.763 4 L CB -0.568 41.221 42.059 -0.450 0.000 0.908 4 L HN 0.706 nan 8.230 nan 0.000 0.437 5 S N -0.690 114.946 115.700 -0.107 0.000 2.368 5 S HA -0.184 4.286 4.470 0.000 0.000 0.224 5 S C 1.583 176.156 174.600 -0.045 0.000 1.029 5 S CA 1.300 59.460 58.200 -0.065 0.000 0.988 5 S CB -0.368 62.800 63.200 -0.053 0.000 0.838 5 S HN 0.351 nan 8.310 nan 0.000 0.462 6 D N 1.917 122.292 120.400 -0.043 0.000 2.117 6 D HA 0.037 4.677 4.640 0.000 0.000 0.197 6 D C 1.903 178.190 176.300 -0.022 0.000 0.987 6 D CA 1.127 55.111 54.000 -0.027 0.000 0.829 6 D CB -0.470 40.317 40.800 -0.022 0.000 0.961 6 D HN 0.487 nan 8.370 nan 0.000 0.460 7 I N 0.599 121.152 120.570 -0.027 0.000 2.163 7 I HA -0.238 3.932 4.170 0.000 0.000 0.243 7 I C 2.392 178.502 176.117 -0.011 0.000 1.085 7 I CA 0.828 62.120 61.300 -0.014 0.000 1.347 7 I CB -0.204 37.789 38.000 -0.011 0.000 1.044 7 I HN -0.026 nan 8.210 nan 0.000 0.408 8 I N 0.540 121.100 120.570 -0.016 0.000 2.163 8 I HA -0.321 3.849 4.170 0.000 0.000 0.243 8 I C 2.654 178.763 176.117 -0.012 0.000 1.085 8 I CA 1.688 62.982 61.300 -0.010 0.000 1.347 8 I CB -0.339 37.655 38.000 -0.009 0.000 1.044 8 I HN 0.318 nan 8.210 nan 0.000 0.408 9 E N 0.994 121.185 120.200 -0.015 0.000 2.072 9 E HA -0.210 4.140 4.350 0.000 0.000 0.191 9 E C 2.191 178.783 176.600 -0.012 0.000 0.985 9 E CA 0.862 57.254 56.400 -0.015 0.000 0.801 9 E CB 0.193 29.884 29.700 -0.015 0.000 0.750 9 E HN 0.210 nan 8.360 nan 0.000 0.452 10 K N 0.581 120.974 120.400 -0.011 0.000 2.034 10 K HA -0.196 4.124 4.320 0.000 0.000 0.214 10 K C 1.984 178.579 176.600 -0.009 0.000 1.051 10 K CA 1.462 57.744 56.287 -0.008 0.000 0.931 10 K CB -0.173 32.323 32.500 -0.006 0.000 0.715 10 K HN 0.238 nan 8.250 nan 0.000 0.446 11 E N -0.545 119.650 120.200 -0.008 0.000 2.158 11 E HA -0.064 4.286 4.350 0.000 0.000 0.191 11 E C 1.889 178.481 176.600 -0.012 0.000 0.982 11 E CA 1.500 57.894 56.400 -0.009 0.000 0.823 11 E CB 0.102 29.799 29.700 -0.006 0.000 0.766 11 E HN 0.545 nan 8.360 nan 0.000 0.468 12 T N -4.435 110.111 114.554 -0.013 0.000 2.955 12 T HA 0.337 4.687 4.350 0.000 0.000 0.251 12 T C 1.570 176.260 174.700 -0.017 0.000 1.002 12 T CA 0.747 62.837 62.100 -0.016 0.000 0.970 12 T CB 0.829 69.687 68.868 -0.018 0.000 1.091 12 T HN 0.193 nan 8.240 nan 0.000 0.495 13 G N 2.619 111.410 108.800 -0.016 0.000 2.179 13 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 13 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 13 G C -0.011 174.879 174.900 -0.018 0.000 0.977 13 G CA 0.483 45.573 45.100 -0.016 0.000 0.641 13 G HN 0.966 nan 8.290 nan 0.000 0.533 14 K N 0.168 120.556 120.400 -0.021 0.000 2.110 14 K HA 0.625 4.945 4.320 0.000 0.000 0.263 14 K C -0.313 176.274 176.600 -0.021 0.000 0.975 14 K CA -0.827 55.446 56.287 -0.024 0.000 0.895 14 K CB 1.370 33.850 32.500 -0.033 0.000 1.060 14 K HN 0.205 nan 8.250 nan 0.000 0.448 15 Q N 2.849 122.637 119.800 -0.020 0.000 2.673 15 Q HA 0.285 4.625 4.340 0.000 0.000 0.224 15 Q C -0.913 175.079 176.000 -0.014 0.000 1.226 15 Q CA -0.141 55.652 55.803 -0.016 0.000 1.019 15 Q CB 0.340 29.070 28.738 -0.014 0.000 1.312 15 Q HN 0.379 nan 8.270 nan 0.000 0.566 16 L N 1.051 122.266 121.223 -0.014 0.000 2.334 16 L HA 0.550 4.890 4.340 0.000 0.000 0.276 16 L C -0.186 176.682 176.870 -0.004 0.000 1.014 16 L CA -1.262 53.574 54.840 -0.007 0.000 0.815 16 L CB 1.649 43.704 42.059 -0.007 0.000 1.268 16 L HN 0.150 nan 8.230 nan 0.000 0.428 17 V N 3.694 123.611 119.914 0.005 0.000 2.546 17 V HA 0.223 4.343 4.120 0.000 0.000 0.284 17 V C 0.531 176.632 176.094 0.012 0.000 1.050 17 V CA -0.352 61.950 62.300 0.002 0.000 0.981 17 V CB 1.601 33.428 31.823 0.007 0.000 0.990 17 V HN 0.470 nan 8.190 nan 0.000 0.474 18 I N 5.103 125.674 120.570 0.001 0.000 2.587 18 I HA -0.012 4.158 4.170 0.000 0.000 0.284 18 I C 1.262 177.397 176.117 0.030 0.000 1.134 18 I CA 0.566 61.878 61.300 0.020 0.000 1.410 18 I CB 0.526 38.525 38.000 -0.001 0.000 1.392 18 I HN 0.772 nan 8.210 nan 0.000 0.545 19 Q N 5.263 125.091 119.800 0.046 0.000 2.349 19 Q HA 0.068 4.408 4.340 0.000 0.000 0.209 19 Q C -0.072 175.951 176.000 0.038 0.000 0.920 19 Q CA 0.511 56.338 55.803 0.040 0.000 0.901 19 Q CB 0.501 29.268 28.738 0.048 0.000 1.021 19 Q HN 0.749 nan 8.270 nan 0.000 0.519 20 E N -0.585 119.645 120.200 0.050 0.000 2.390 20 E HA 0.504 4.854 4.350 0.000 0.000 0.277 20 E C -1.399 175.237 176.600 0.060 0.000 0.939 20 E CA -0.823 55.603 56.400 0.043 0.000 0.769 20 E CB 1.882 31.596 29.700 0.025 0.000 1.251 20 E HN -0.245 nan 8.360 nan 0.000 0.450 21 S N 2.278 118.003 115.700 0.042 0.000 2.718 21 S HA 0.369 4.839 4.470 0.000 0.000 0.294 21 S C -0.485 174.071 174.600 -0.072 0.000 1.157 21 S CA -0.722 57.462 58.200 -0.027 0.000 1.121 21 S CB 0.271 63.532 63.200 0.102 0.000 1.015 21 S HN 0.391 nan 8.310 nan 0.000 0.479 22 I N 3.384 123.893 120.570 -0.100 0.000 2.321 22 I HA 0.335 4.505 4.170 0.000 0.000 0.291 22 I C -0.057 176.012 176.117 -0.080 0.000 0.998 22 I CA -0.914 60.349 61.300 -0.063 0.000 1.227 22 I CB 1.042 39.020 38.000 -0.036 0.000 1.368 22 I HN 0.466 nan 8.210 nan 0.000 0.466 23 L N 8.122 129.314 121.223 -0.051 0.000 2.367 23 L HA 0.383 4.723 4.340 0.000 0.000 0.275 23 L C -0.253 176.592 176.870 -0.041 0.000 1.129 23 L CA 0.661 55.472 54.840 -0.047 0.000 0.839 23 L CB 0.338 42.381 42.059 -0.026 0.000 1.133 23 L HN 0.514 nan 8.230 nan 0.000 0.453 24 M N 5.075 124.646 119.600 -0.049 0.000 2.572 24 M HA 0.448 4.928 4.480 0.000 0.000 0.299 24 M C -1.012 175.254 176.300 -0.058 0.000 1.205 24 M CA -0.714 54.561 55.300 -0.042 0.000 0.876 24 M CB 2.155 34.736 32.600 -0.030 0.000 1.728 24 M HN 0.388 nan 8.290 nan 0.000 0.458 25 L N 1.437 122.631 121.223 -0.049 0.000 2.421 25 L HA 0.327 4.667 4.340 0.000 0.000 0.263 25 L C -1.679 175.148 176.870 -0.072 0.000 1.122 25 L CA -1.823 52.981 54.840 -0.060 0.000 0.804 25 L CB 0.410 42.444 42.059 -0.042 0.000 1.150 25 L HN 0.411 nan 8.230 nan 0.000 0.457 26 P HA -0.159 nan 4.420 nan 0.000 0.216 26 P C 0.846 178.116 177.300 -0.051 0.000 1.150 26 P CA 1.169 64.204 63.100 -0.108 0.000 0.837 26 P CB 0.296 31.933 31.700 -0.106 0.000 0.786 27 E N 0.020 120.202 120.200 -0.031 0.000 2.072 27 E HA -0.201 4.149 4.350 0.000 0.000 0.191 27 E C 1.992 178.594 176.600 0.004 0.000 0.985 27 E CA 1.379 57.775 56.400 -0.008 0.000 0.801 27 E CB -0.959 28.736 29.700 -0.008 0.000 0.750 27 E HN 0.559 nan 8.360 nan 0.000 0.452 28 E N 0.671 120.870 120.200 -0.002 0.000 2.208 28 E HA -0.086 4.264 4.350 0.000 0.000 0.193 28 E C 1.917 178.532 176.600 0.025 0.000 0.988 28 E CA 0.979 57.384 56.400 0.009 0.000 0.828 28 E CB -0.125 29.576 29.700 0.001 0.000 0.763 28 E HN 0.084 nan 8.360 nan 0.000 0.478 29 V N 1.995 121.923 119.914 0.023 0.000 2.307 29 V HA -0.243 3.877 4.120 0.000 0.000 0.245 29 V C 2.488 178.652 176.094 0.117 0.000 1.045 29 V CA 2.161 64.502 62.300 0.069 0.000 1.024 29 V CB -0.579 31.263 31.823 0.033 0.000 0.651 29 V HN 0.346 nan 8.190 nan 0.000 0.449 30 E N 0.237 120.494 120.200 0.095 0.000 2.160 30 E HA -0.278 4.072 4.350 0.000 0.000 0.195 30 E C 2.074 178.723 176.600 0.082 0.000 0.991 30 E CA 1.461 57.929 56.400 0.114 0.000 0.810 30 E CB -0.062 29.685 29.700 0.079 0.000 0.742 30 E HN 0.708 nan 8.360 nan 0.000 0.466 31 E N -0.442 119.793 120.200 0.058 0.000 2.204 31 E HA -0.152 4.198 4.350 0.000 0.000 0.195 31 E C 1.899 178.527 176.600 0.046 0.000 0.990 31 E CA 1.179 57.605 56.400 0.043 0.000 0.821 31 E CB 0.319 30.038 29.700 0.031 0.000 0.750 31 E HN 0.206 nan 8.360 nan 0.000 0.477 32 V N 0.368 120.318 119.914 0.061 0.000 2.788 32 V HA -0.064 4.056 4.120 0.000 0.000 0.241 32 V C 1.848 177.977 176.094 0.057 0.000 1.083 32 V CA 0.552 62.885 62.300 0.056 0.000 1.103 32 V CB 0.111 31.971 31.823 0.062 0.000 0.800 32 V HN 0.213 nan 8.190 nan 0.000 0.476 33 I N 0.692 121.315 120.570 0.089 0.000 2.703 33 I HA 0.241 4.411 4.170 0.000 0.000 0.259 33 I C 2.063 178.202 176.117 0.037 0.000 1.151 33 I CA 1.559 62.899 61.300 0.066 0.000 1.470 33 I CB -1.018 37.065 38.000 0.139 0.000 1.112 33 I HN 0.516 nan 8.210 nan 0.000 0.437 34 G N 1.772 110.611 108.800 0.065 0.000 2.176 34 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 34 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 34 G C 0.090 175.030 174.900 0.067 0.000 0.979 34 G CA 0.200 45.328 45.100 0.048 0.000 0.641 34 G HN 0.485 nan 8.290 nan 0.000 0.530 35 N N -0.581 118.194 118.700 0.126 0.000 2.225 35 N HA 0.539 5.279 4.740 0.000 0.000 0.298 35 N C -0.786 174.951 175.510 0.377 0.000 1.076 35 N CA -0.825 52.348 53.050 0.204 0.000 0.792 35 N CB 1.818 40.386 38.487 0.134 0.000 1.498 35 N HN 0.205 nan 8.380 nan 0.000 0.474 36 K N 2.458 123.027 120.400 0.282 0.000 2.234 36 K HA 0.401 4.721 4.320 0.000 0.000 0.277 36 K C -2.396 174.267 176.600 0.106 0.000 1.038 36 K CA -1.812 54.576 56.287 0.168 0.000 0.888 36 K CB 0.807 33.350 32.500 0.072 0.000 1.091 36 K HN 0.342 nan 8.250 nan 0.000 0.467 37 P HA 0.057 nan 4.420 nan 0.000 0.274 37 P C -0.144 176.967 177.300 -0.316 0.000 1.237 37 P CA -0.142 62.548 63.100 -0.683 0.000 0.793 37 P CB 0.891 31.859 31.700 -1.220 0.000 0.977 38 E N -0.492 119.548 120.200 -0.266 0.000 2.358 38 E HA -0.001 4.349 4.350 0.000 0.000 0.195 38 E C 0.891 177.406 176.600 -0.140 0.000 1.010 38 E CA 0.842 57.160 56.400 -0.137 0.000 0.856 38 E CB 0.407 30.058 29.700 -0.082 0.000 0.795 38 E HN 0.408 nan 8.360 nan 0.000 0.504 39 S N -0.764 114.817 115.700 -0.198 0.000 2.929 39 S HA 0.161 4.631 4.470 0.000 0.000 0.311 39 S C -1.506 172.982 174.600 -0.187 0.000 1.213 39 S CA -0.823 57.284 58.200 -0.154 0.000 0.908 39 S CB 0.613 63.744 63.200 -0.115 0.000 1.287 39 S HN -0.156 nan 8.310 nan 0.000 0.594 40 D N 1.458 121.778 120.400 -0.134 0.000 2.419 40 D HA 0.291 4.931 4.640 0.000 0.000 0.236 40 D C -0.380 175.832 176.300 -0.147 0.000 1.165 40 D CA 0.538 54.465 54.000 -0.122 0.000 0.882 40 D CB 0.188 40.942 40.800 -0.077 0.000 1.201 40 D HN 0.353 nan 8.370 nan 0.000 0.443 41 I N 1.684 122.174 120.570 -0.132 0.000 2.498 41 I HA 0.214 4.384 4.170 0.000 0.000 0.290 41 I C -0.192 175.878 176.117 -0.078 0.000 1.032 41 I CA -0.558 60.671 61.300 -0.118 0.000 1.073 41 I CB 1.608 39.515 38.000 -0.156 0.000 1.251 41 I HN 0.130 nan 8.210 nan 0.000 0.426 42 L N 6.166 127.345 121.223 -0.073 0.000 2.265 42 L HA 0.354 4.694 4.340 0.000 0.000 0.288 42 L C -0.099 176.563 176.870 -0.347 0.000 1.058 42 L CA -0.661 54.045 54.840 -0.224 0.000 0.809 42 L CB 1.434 43.339 42.059 -0.258 0.000 1.179 42 L HN 0.244 nan 8.230 nan 0.000 0.429 43 V N 3.834 123.583 119.914 -0.275 0.000 2.284 43 V HA 0.128 4.248 4.120 0.000 0.000 0.260 43 V C 0.143 176.121 176.094 -0.194 0.000 1.084 43 V CA -0.630 61.574 62.300 -0.159 0.000 0.894 43 V CB -0.367 31.428 31.823 -0.046 0.000 1.119 43 V HN 0.525 nan 8.190 nan 0.000 0.484 44 H N 2.812 121.903 119.070 0.035 0.000 2.864 44 H HA 0.340 4.896 4.556 0.000 0.000 0.281 44 H C 0.449 175.789 175.328 0.021 0.000 1.093 44 H CA 0.103 56.159 56.048 0.013 0.000 1.453 44 H CB 1.427 31.182 29.762 -0.010 0.000 1.462 44 H HN 0.556 nan 8.280 nan 0.000 0.480 45 T N 1.650 116.272 114.554 0.113 0.000 2.876 45 T HA 0.694 5.044 4.350 0.000 0.000 0.289 45 T C -0.956 173.793 174.700 0.083 0.000 1.014 45 T CA -0.678 61.474 62.100 0.086 0.000 0.986 45 T CB 1.249 70.156 68.868 0.066 0.000 1.021 45 T HN 0.719 nan 8.240 nan 0.000 0.458 46 A N 3.301 126.171 122.820 0.083 0.000 2.449 46 A HA 0.674 4.994 4.320 0.000 0.000 0.302 46 A C -1.780 175.880 177.584 0.127 0.000 1.048 46 A CA -0.731 51.360 52.037 0.090 0.000 0.708 46 A CB 1.238 20.270 19.000 0.054 0.000 1.274 46 A HN 0.904 nan 8.150 nan 0.000 0.410 47 Y N 1.613 121.919 120.300 0.010 0.000 2.313 47 Y HA 0.465 5.015 4.550 0.000 0.000 0.332 47 Y C -0.305 175.598 175.900 0.005 0.000 1.071 47 Y CA -0.423 57.682 58.100 0.007 0.000 1.169 47 Y CB 1.117 39.581 38.460 0.006 0.000 1.192 47 Y HN 0.641 nan 8.280 nan 0.000 0.487 48 D N 5.220 125.309 120.400 -0.520 0.000 2.443 48 D HA 0.063 4.703 4.640 0.000 0.000 0.221 48 D C 0.695 176.531 176.300 -0.773 0.000 1.097 48 D CA -0.265 53.462 54.000 -0.454 0.000 0.865 48 D CB 0.720 41.366 40.800 -0.256 0.000 1.034 48 D HN 0.862 nan 8.370 nan 0.000 0.511 49 E N 1.442 121.321 120.200 -0.535 0.000 2.274 49 E HA -0.170 4.180 4.350 0.000 0.000 0.194 49 E C 1.299 177.807 176.600 -0.153 0.000 0.996 49 E CA 0.834 57.053 56.400 -0.302 0.000 0.840 49 E CB 0.003 29.760 29.700 0.094 0.000 0.772 49 E HN 0.309 nan 8.360 nan 0.000 0.491 50 S N 0.006 115.620 115.700 -0.144 0.000 2.428 50 S HA -0.060 4.410 4.470 0.000 0.000 0.230 50 S C 1.737 176.284 174.600 -0.089 0.000 1.014 50 S CA 1.215 59.366 58.200 -0.083 0.000 0.957 50 S CB -0.183 62.978 63.200 -0.066 0.000 0.784 50 S HN 0.286 nan 8.310 nan 0.000 0.499 51 T N 0.426 114.893 114.554 -0.144 0.000 2.975 51 T HA 0.229 4.579 4.350 0.000 0.000 0.257 51 T C -0.048 174.582 174.700 -0.117 0.000 1.003 51 T CA 0.307 62.340 62.100 -0.112 0.000 0.932 51 T CB -0.210 68.595 68.868 -0.106 0.000 1.087 51 T HN 0.432 nan 8.240 nan 0.000 0.512 52 D N 2.830 123.102 120.400 -0.213 0.000 2.699 52 D HA -0.149 4.491 4.640 0.000 0.000 0.239 52 D C -0.082 176.182 176.300 -0.060 0.000 1.136 52 D CA 0.799 54.733 54.000 -0.109 0.000 0.668 52 D CB -0.922 39.927 40.800 0.081 0.000 1.060 52 D HN 0.766 nan 8.370 nan 0.000 0.429 53 E N -0.840 119.232 120.200 -0.213 0.000 2.312 53 E HA 0.545 4.895 4.350 0.000 0.000 0.267 53 E C -0.663 175.913 176.600 -0.040 0.000 0.894 53 E CA -1.169 55.193 56.400 -0.063 0.000 0.773 53 E CB 1.007 30.674 29.700 -0.055 0.000 1.241 53 E HN 0.006 nan 8.360 nan 0.000 0.432 54 N N 1.099 119.844 118.700 0.075 0.000 2.426 54 N HA 0.254 4.994 4.740 0.000 0.000 0.275 54 N C -1.039 174.500 175.510 0.049 0.000 1.019 54 N CA -0.383 52.731 53.050 0.107 0.000 0.941 54 N CB 1.892 40.455 38.487 0.127 0.000 1.123 54 N HN 0.282 nan 8.380 nan 0.000 0.486 55 V N 3.930 123.869 119.914 0.041 0.000 2.347 55 V HA 0.417 4.537 4.120 0.000 0.000 0.280 55 V C 0.152 176.275 176.094 0.049 0.000 1.021 55 V CA -0.416 61.901 62.300 0.028 0.000 0.847 55 V CB 0.895 32.722 31.823 0.007 0.000 0.990 55 V HN 0.535 nan 8.190 nan 0.000 0.444 56 M N 6.024 125.654 119.600 0.050 0.000 2.190 56 M HA 0.492 4.972 4.480 0.000 0.000 0.312 56 M C -1.059 175.291 176.300 0.082 0.000 0.990 56 M CA -0.625 54.716 55.300 0.069 0.000 0.927 56 M CB 2.014 34.651 32.600 0.062 0.000 1.571 56 M HN 0.505 nan 8.290 nan 0.000 0.427 57 L N 5.623 126.918 121.223 0.120 0.000 2.257 57 L HA 0.536 4.876 4.340 0.000 0.000 0.290 57 L C -1.278 175.718 176.870 0.211 0.000 1.044 57 L CA -0.141 54.791 54.840 0.153 0.000 0.810 57 L CB 0.537 42.687 42.059 0.151 0.000 1.193 57 L HN 0.610 nan 8.230 nan 0.000 0.425 58 L N 5.347 126.693 121.223 0.206 0.000 2.276 58 L HA 0.486 4.826 4.340 0.000 0.000 0.286 58 L C 0.244 177.304 176.870 0.316 0.000 1.061 58 L CA -0.209 54.784 54.840 0.254 0.000 0.807 58 L CB 1.061 43.343 42.059 0.371 0.000 1.177 58 L HN 0.624 nan 8.230 nan 0.000 0.429 59 T N 0.923 115.644 114.554 0.278 0.000 2.906 59 T HA 0.356 4.706 4.350 0.000 0.000 0.295 59 T C -0.003 174.812 174.700 0.192 0.000 1.075 59 T CA -0.456 61.827 62.100 0.304 0.000 1.005 59 T CB 2.032 71.180 68.868 0.466 0.000 1.136 59 T HN 0.764 nan 8.240 nan 0.000 0.498 60 S N 1.880 117.671 115.700 0.152 0.000 2.589 60 S HA 0.261 4.731 4.470 0.000 0.000 0.265 60 S C 0.220 174.875 174.600 0.092 0.000 1.342 60 S CA -0.572 57.654 58.200 0.045 0.000 1.005 60 S CB 0.462 63.662 63.200 -0.001 0.000 0.909 60 S HN 0.706 nan 8.310 nan 0.000 0.555 61 D N 0.534 120.938 120.400 0.007 0.000 2.352 61 D HA 0.379 5.019 4.640 0.000 0.000 0.238 61 D C 0.516 176.733 176.300 -0.139 0.000 1.286 61 D CA 0.426 54.430 54.000 0.007 0.000 0.923 61 D CB 0.395 41.175 40.800 -0.034 0.000 1.146 61 D HN 0.894 nan 8.370 nan 0.000 0.471 62 A N 1.082 123.788 122.820 -0.190 0.000 2.425 62 A HA 0.306 4.626 4.320 0.000 0.000 0.242 62 A C -1.456 175.930 177.584 -0.330 0.000 1.077 62 A CA -0.608 51.107 52.037 -0.535 0.000 0.781 62 A CB -0.019 18.865 19.000 -0.193 0.000 1.020 62 A HN 0.617 nan 8.150 nan 0.000 0.494 63 P HA 0.095 nan 4.420 nan 0.000 0.261 63 P C 0.757 177.688 177.300 -0.616 0.000 1.268 63 P CA 0.324 63.109 63.100 -0.526 0.000 0.833 63 P CB 0.456 32.026 31.700 -0.218 0.000 1.231 64 E N 0.158 120.100 120.200 -0.430 0.000 2.047 64 E HA -0.165 4.185 4.350 0.000 0.000 0.191 64 E C -0.134 176.401 176.600 -0.110 0.000 0.987 64 E CA 0.539 56.815 56.400 -0.208 0.000 0.799 64 E CB -0.302 29.335 29.700 -0.105 0.000 0.752 64 E HN 0.037 nan 8.360 nan 0.000 0.449 65 Y N -0.088 120.242 120.300 0.049 0.000 3.305 65 Y HA -0.254 4.296 4.550 0.000 0.000 0.212 65 Y C 0.079 176.024 175.900 0.074 0.000 1.248 65 Y CA 0.864 59.011 58.100 0.077 0.000 1.359 65 Y CB -2.322 36.166 38.460 0.048 0.000 1.407 65 Y HN 0.017 nan 8.280 nan 0.000 0.572 66 K N 2.050 122.551 120.400 0.167 0.000 2.412 66 K HA 0.163 4.483 4.320 0.000 0.000 0.284 66 K C -2.334 174.381 176.600 0.190 0.000 1.046 66 K CA -1.464 54.909 56.287 0.144 0.000 0.999 66 K CB 0.572 33.132 32.500 0.100 0.000 0.941 66 K HN -0.062 nan 8.250 nan 0.000 0.474 67 P HA -0.058 nan 4.420 nan 0.000 0.268 67 P C -0.912 176.543 177.300 0.259 0.000 1.204 67 P CA -0.029 63.185 63.100 0.190 0.000 0.768 67 P CB 0.459 32.229 31.700 0.117 0.000 0.842 68 W N 4.296 125.631 121.300 0.057 0.000 3.638 68 W HA 0.553 5.213 4.660 -0.000 0.000 0.226 68 W C -0.556 175.983 176.519 0.033 0.000 1.065 68 W CA 0.911 58.281 57.345 0.041 0.000 1.751 68 W CB 0.431 29.915 29.460 0.041 0.000 0.873 68 W HN 0.420 nan 8.180 nan 0.000 0.786 69 A N 0.826 123.660 122.820 0.023 0.000 2.609 69 A HA 0.640 4.960 4.320 0.000 0.000 0.291 69 A C -2.413 175.165 177.584 -0.010 0.000 1.096 69 A CA -0.563 51.379 52.037 -0.158 0.000 0.684 69 A CB 1.231 20.012 19.000 -0.365 0.000 1.282 69 A HN 0.250 nan 8.150 nan 0.000 0.412 70 L N 1.068 122.266 121.223 -0.043 0.000 2.381 70 L HA 0.772 5.112 4.340 0.000 0.000 0.274 70 L C -1.405 175.457 176.870 -0.014 0.000 0.988 70 L CA -0.367 54.471 54.840 -0.004 0.000 0.824 70 L CB 1.979 44.033 42.059 -0.007 0.000 1.263 70 L HN 0.535 nan 8.230 nan 0.000 0.410 71 V N 6.174 126.094 119.914 0.011 0.000 2.540 71 V HA 0.549 4.669 4.120 0.000 0.000 0.302 71 V C -0.184 175.918 176.094 0.013 0.000 1.035 71 V CA -0.475 61.830 62.300 0.008 0.000 0.873 71 V CB 1.796 33.632 31.823 0.022 0.000 0.992 71 V HN 0.600 nan 8.190 nan 0.000 0.428 72 I N 3.839 124.412 120.570 0.004 0.000 2.406 72 I HA 0.475 4.645 4.170 0.000 0.000 0.290 72 I C -0.260 175.862 176.117 0.008 0.000 0.999 72 I CA -0.370 60.932 61.300 0.004 0.000 1.124 72 I CB 1.841 39.837 38.000 -0.008 0.000 1.289 72 I HN 0.608 nan 8.210 nan 0.000 0.441 73 Q N 4.669 124.480 119.800 0.018 0.000 2.293 73 Q HA 0.250 4.590 4.340 0.000 0.000 0.261 73 Q C -0.992 175.023 176.000 0.024 0.000 0.960 73 Q CA -0.803 55.015 55.803 0.025 0.000 0.882 73 Q CB 1.778 30.539 28.738 0.038 0.000 1.275 73 Q HN 0.483 nan 8.270 nan 0.000 0.445 74 D N 0.656 121.068 120.400 0.019 0.000 2.361 74 D HA 0.020 4.660 4.640 0.000 0.000 0.239 74 D C 0.633 176.953 176.300 0.033 0.000 1.200 74 D CA 0.239 54.250 54.000 0.017 0.000 0.915 74 D CB 1.215 42.023 40.800 0.012 0.000 1.170 74 D HN 0.568 nan 8.370 nan 0.000 0.444 75 S N 0.459 116.178 115.700 0.031 0.000 2.469 75 S HA -0.137 4.333 4.470 0.000 0.000 0.238 75 S C 1.360 175.981 174.600 0.036 0.000 0.998 75 S CA 0.434 58.661 58.200 0.045 0.000 0.957 75 S CB -0.039 63.183 63.200 0.037 0.000 0.764 75 S HN 0.489 nan 8.310 nan 0.000 0.514 76 N N 0.018 118.733 118.700 0.025 0.000 2.205 76 N HA 0.142 4.882 4.740 0.000 0.000 0.201 76 N C 1.035 176.556 175.510 0.019 0.000 1.128 76 N CA 0.587 53.649 53.050 0.020 0.000 0.867 76 N CB 0.489 38.984 38.487 0.014 0.000 0.996 76 N HN 0.490 nan 8.380 nan 0.000 0.503 77 G N 1.050 109.864 108.800 0.023 0.000 2.194 77 G HA2 -0.222 3.739 3.960 0.000 0.000 0.236 77 G HA3 -0.222 3.739 3.960 0.000 0.000 0.236 77 G C -0.083 174.828 174.900 0.019 0.000 0.987 77 G CA -0.164 44.949 45.100 0.022 0.000 0.635 77 G HN 0.348 nan 8.290 nan 0.000 0.520 78 E N 1.133 121.342 120.200 0.015 0.000 2.338 78 E HA 0.530 4.880 4.350 0.000 0.000 0.272 78 E C 0.070 176.676 176.600 0.010 0.000 1.029 78 E CA -0.364 56.042 56.400 0.011 0.000 0.872 78 E CB 0.462 30.166 29.700 0.007 0.000 1.015 78 E HN 0.268 nan 8.360 nan 0.000 0.417 79 N N 2.372 121.077 118.700 0.008 0.000 2.426 79 N HA 0.169 4.909 4.740 0.000 0.000 0.275 79 N C -0.890 174.619 175.510 -0.001 0.000 1.019 79 N CA -0.385 52.669 53.050 0.007 0.000 0.941 79 N CB 1.078 39.571 38.487 0.010 0.000 1.123 79 N HN 0.238 nan 8.380 nan 0.000 0.486 80 K N 3.401 123.798 120.400 -0.004 0.000 2.316 80 K HA 0.424 4.744 4.320 0.000 0.000 0.267 80 K C -0.766 175.822 176.600 -0.020 0.000 1.025 80 K CA -0.377 55.902 56.287 -0.013 0.000 0.896 80 K CB 0.437 32.929 32.500 -0.013 0.000 1.124 80 K HN 0.503 nan 8.250 nan 0.000 0.451 81 I N 3.942 124.494 120.570 -0.030 0.000 2.412 81 I HA 0.295 4.465 4.170 0.000 0.000 0.296 81 I C -0.386 175.690 176.117 -0.068 0.000 0.987 81 I CA -0.688 60.583 61.300 -0.049 0.000 1.180 81 I CB 1.663 39.630 38.000 -0.056 0.000 1.340 81 I HN 0.488 nan 8.210 nan 0.000 0.455 82 K N 7.221 127.569 120.400 -0.087 0.000 2.668 82 K HA 0.403 4.723 4.320 0.000 0.000 0.246 82 K C -1.004 175.506 176.600 -0.150 0.000 0.976 82 K CA -0.711 55.517 56.287 -0.097 0.000 0.902 82 K CB 1.001 33.462 32.500 -0.064 0.000 1.172 82 K HN 0.426 nan 8.250 nan 0.000 0.452 83 M N 4.370 123.850 119.600 -0.200 0.000 2.249 83 M HA 0.180 4.660 4.480 0.000 0.000 0.340 83 M C 0.053 176.240 176.300 -0.189 0.000 1.166 83 M CA 0.194 55.317 55.300 -0.294 0.000 1.115 83 M CB -0.123 32.289 32.600 -0.314 0.000 1.606 83 M HN 0.613 nan 8.290 nan 0.000 0.448 84 L N 0.000 121.112 121.223 -0.186 0.000 2.949 84 L HA 0.000 4.340 4.340 0.000 0.000 0.249 84 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 84 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502