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 2q2i_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGEISYADFE KVDIRVGTIV EAVPFPEARK PAIKVKIDFG PEIGIKKSSA DATA SEQUENCE QITVHYTPES LVGRQVLGVV NFPPRQIGPF RSEVLTLGFA DANGDIVLAA DATA SEQUENCE VERPVPNGEK MC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 2 S CB 0.000 63.217 63.200 0.028 0.000 0.593 3 G N 1.193 110.006 108.800 0.020 0.000 2.699 3 G HA2 0.379 4.336 3.960 -0.006 0.000 0.246 3 G HA3 0.379 4.336 3.960 -0.006 0.000 0.246 3 G C -0.233 174.680 174.900 0.022 0.000 1.219 3 G CA -0.292 44.820 45.100 0.019 0.000 0.866 3 G HN 0.702 nan 8.290 nan 0.000 0.572 4 E N -0.993 119.219 120.200 0.021 0.000 2.404 4 E HA 0.298 4.645 4.350 -0.006 0.000 0.261 4 E C 0.340 176.957 176.600 0.028 0.000 1.074 4 E CA 0.303 56.717 56.400 0.023 0.000 0.917 4 E CB 0.982 30.694 29.700 0.020 0.000 0.965 4 E HN 0.490 nan 8.360 nan 0.000 0.433 5 I N -2.213 118.377 120.570 0.033 0.000 3.042 5 I HA 0.450 4.616 4.170 -0.006 0.000 0.310 5 I C -0.021 176.129 176.117 0.057 0.000 1.117 5 I CA -1.112 60.215 61.300 0.043 0.000 1.003 5 I CB 1.996 40.026 38.000 0.050 0.000 1.228 5 I HN 0.401 nan 8.210 nan 0.000 0.443 6 S N 1.813 117.554 115.700 0.068 0.000 2.614 6 S HA 0.198 4.664 4.470 -0.006 0.000 0.265 6 S C 0.753 175.438 174.600 0.142 0.000 1.303 6 S CA -0.247 58.013 58.200 0.100 0.000 1.000 6 S CB 0.707 63.961 63.200 0.090 0.000 0.935 6 S HN 0.790 nan 8.310 nan 0.000 0.551 7 Y N 1.581 121.926 120.300 0.075 0.000 2.207 7 Y HA -0.118 4.428 4.550 -0.006 0.000 0.287 7 Y C 2.582 178.579 175.900 0.162 0.000 1.156 7 Y CA 2.004 60.183 58.100 0.130 0.000 1.182 7 Y CB -0.899 37.618 38.460 0.097 0.000 0.979 7 Y HN 0.864 nan 8.280 nan 0.000 0.521 8 A N -0.129 122.799 122.820 0.179 0.000 1.940 8 A HA -0.221 4.095 4.320 -0.006 0.000 0.219 8 A C 1.838 179.419 177.584 -0.005 0.000 1.176 8 A CA 2.112 54.200 52.037 0.084 0.000 0.631 8 A CB -0.727 18.321 19.000 0.081 0.000 0.814 8 A HN 0.499 nan 8.150 nan 0.000 0.446 9 D N -1.690 118.721 120.400 0.019 0.000 2.269 9 D HA -0.031 4.605 4.640 -0.006 0.000 0.208 9 D C 1.446 177.738 176.300 -0.013 0.000 0.963 9 D CA 0.744 54.745 54.000 0.002 0.000 0.864 9 D CB -0.224 40.592 40.800 0.028 0.000 0.936 9 D HN 0.533 nan 8.370 nan 0.000 0.505 10 F N 1.567 121.401 119.950 -0.193 0.000 2.118 10 F HA 0.007 4.531 4.527 -0.005 0.000 0.293 10 F C 2.170 177.792 175.800 -0.298 0.000 1.102 10 F CA 1.095 58.940 58.000 -0.258 0.000 1.247 10 F CB -0.117 38.661 39.000 -0.370 0.000 1.017 10 F HN -0.187 nan 8.300 nan 0.000 0.475 11 E N 0.857 120.701 120.200 -0.593 0.000 2.153 11 E HA -0.271 4.076 4.350 -0.006 0.000 0.194 11 E C 1.997 178.359 176.600 -0.397 0.000 0.988 11 E CA 1.538 57.587 56.400 -0.585 0.000 0.811 11 E CB -0.183 29.371 29.700 -0.243 0.000 0.746 11 E HN 0.645 nan 8.360 nan 0.000 0.466 12 K N -0.254 119.984 120.400 -0.270 0.000 2.362 12 K HA 0.004 4.320 4.320 -0.006 0.000 0.200 12 K C 0.409 176.865 176.600 -0.240 0.000 1.046 12 K CA 0.502 56.672 56.287 -0.195 0.000 0.952 12 K CB 0.146 32.577 32.500 -0.115 0.000 0.753 12 K HN -0.111 nan 8.250 nan 0.000 0.466 13 V N 3.151 122.868 119.914 -0.327 0.000 2.427 13 V HA 0.013 4.129 4.120 -0.006 0.000 0.268 13 V C -0.423 175.430 176.094 -0.402 0.000 1.046 13 V CA -0.470 61.623 62.300 -0.346 0.000 0.970 13 V CB 0.827 32.459 31.823 -0.318 0.000 1.001 13 V HN 0.216 nan 8.190 nan 0.000 0.476 14 D N 5.728 125.910 120.400 -0.364 0.000 2.456 14 D HA 0.343 4.979 4.640 -0.006 0.000 0.219 14 D C -0.283 175.821 176.300 -0.327 0.000 1.126 14 D CA -0.143 53.663 54.000 -0.324 0.000 0.890 14 D CB 0.480 41.113 40.800 -0.277 0.000 1.025 14 D HN 0.428 nan 8.370 nan 0.000 0.511 15 I N 4.410 124.814 120.570 -0.276 0.000 2.321 15 I HA 0.336 4.502 4.170 -0.006 0.000 0.291 15 I C 0.584 176.627 176.117 -0.123 0.000 0.998 15 I CA -0.691 60.492 61.300 -0.195 0.000 1.227 15 I CB 0.876 38.798 38.000 -0.130 0.000 1.368 15 I HN -0.011 nan 8.210 nan 0.000 0.466 16 R N 4.680 125.119 120.500 -0.102 0.000 2.854 16 R HA 0.588 4.925 4.340 -0.006 0.000 0.271 16 R C -1.071 175.367 176.300 0.230 0.000 0.996 16 R CA -0.978 55.133 56.100 0.019 0.000 0.961 16 R CB 2.498 32.750 30.300 -0.080 0.000 1.182 16 R HN 0.363 nan 8.270 nan 0.000 0.479 17 V N 0.706 120.757 119.914 0.228 0.000 2.567 17 V HA 0.828 4.944 4.120 -0.006 0.000 0.289 17 V C -0.044 176.168 176.094 0.196 0.000 1.049 17 V CA 0.046 62.466 62.300 0.201 0.000 0.969 17 V CB 1.432 33.312 31.823 0.097 0.000 0.995 17 V HN 0.903 nan 8.190 nan 0.000 0.471 18 G N 3.401 112.147 108.800 -0.090 0.000 2.684 18 G HA2 0.583 4.539 3.960 -0.006 0.000 0.290 18 G HA3 0.583 4.539 3.960 -0.006 0.000 0.290 18 G C -1.042 173.641 174.900 -0.362 0.000 1.425 18 G CA -0.497 44.329 45.100 -0.456 0.000 0.822 18 G HN 0.697 nan 8.290 nan 0.000 0.482 19 T N 1.186 115.547 114.554 -0.321 0.000 2.779 19 T HA 0.437 4.783 4.350 -0.006 0.000 0.280 19 T C 0.477 175.054 174.700 -0.205 0.000 0.987 19 T CA -0.144 61.837 62.100 -0.197 0.000 0.966 19 T CB 1.078 69.874 68.868 -0.120 0.000 0.933 19 T HN 0.376 nan 8.240 nan 0.000 0.442 20 I N 3.648 124.123 120.570 -0.158 0.000 2.598 20 I HA 0.006 4.172 4.170 -0.006 0.000 0.284 20 I C 1.507 177.572 176.117 -0.087 0.000 1.140 20 I CA 0.096 61.322 61.300 -0.123 0.000 1.420 20 I CB 0.778 38.723 38.000 -0.092 0.000 1.387 20 I HN 0.538 nan 8.210 nan 0.000 0.553 21 V N 1.489 121.358 119.914 -0.076 0.000 3.635 21 V HA 0.343 4.459 4.120 -0.006 0.000 0.266 21 V C 0.450 176.525 176.094 -0.033 0.000 1.316 21 V CA 0.226 62.496 62.300 -0.050 0.000 1.060 21 V CB 0.003 31.797 31.823 -0.048 0.000 0.820 21 V HN 0.824 nan 8.190 nan 0.000 0.447 22 E N 0.166 120.347 120.200 -0.032 0.000 2.343 22 E HA 0.745 5.091 4.350 -0.006 0.000 0.278 22 E C -1.516 175.068 176.600 -0.027 0.000 0.910 22 E CA -0.270 56.117 56.400 -0.022 0.000 0.757 22 E CB 2.434 32.126 29.700 -0.014 0.000 1.218 22 E HN 0.489 nan 8.360 nan 0.000 0.435 23 A N 2.389 125.195 122.820 -0.025 0.000 2.459 23 A HA 0.660 4.976 4.320 -0.006 0.000 0.296 23 A C -1.282 176.285 177.584 -0.029 0.000 1.039 23 A CA -0.447 51.572 52.037 -0.030 0.000 0.698 23 A CB 1.283 20.273 19.000 -0.017 0.000 1.261 23 A HN 0.612 nan 8.150 nan 0.000 0.405 24 V N -0.777 119.108 119.914 -0.049 0.000 3.049 24 V HA 0.865 4.981 4.120 -0.006 0.000 0.309 24 V C -3.188 172.887 176.094 -0.031 0.000 1.148 24 V CA -2.632 59.644 62.300 -0.039 0.000 0.990 24 V CB 1.692 33.484 31.823 -0.052 0.000 1.039 24 V HN 0.613 nan 8.190 nan 0.000 0.430 25 P HA 0.217 nan 4.420 nan 0.000 0.269 25 P C -0.944 176.409 177.300 0.088 0.000 1.215 25 P CA 0.196 63.321 63.100 0.041 0.000 0.780 25 P CB 0.161 31.883 31.700 0.036 0.000 0.898 26 F N 4.514 124.409 119.950 -0.092 0.000 2.471 26 F HA 0.334 4.860 4.527 -0.002 0.000 0.318 26 F C -1.915 173.845 175.800 -0.067 0.000 1.308 26 F CA -3.362 54.569 58.000 -0.115 0.000 1.162 26 F CB 0.398 39.291 39.000 -0.179 0.000 1.383 26 F HN 0.174 nan 8.300 nan 0.000 0.552 27 P HA -0.129 nan 4.420 nan 0.000 0.226 27 P C 0.678 177.953 177.300 -0.042 0.000 1.153 27 P CA 1.097 64.205 63.100 0.014 0.000 0.777 27 P CB 0.409 32.127 31.700 0.031 0.000 0.794 28 E N 0.424 120.631 120.200 0.011 0.000 2.274 28 E HA 0.060 4.406 4.350 -0.006 0.000 0.194 28 E C 1.212 177.650 176.600 -0.270 0.000 0.996 28 E CA 0.348 56.728 56.400 -0.034 0.000 0.840 28 E CB -0.762 29.040 29.700 0.171 0.000 0.772 28 E HN 0.273 nan 8.360 nan 0.000 0.491 29 A N 0.853 123.263 122.820 -0.683 0.000 2.425 29 A HA 0.221 4.537 4.320 -0.006 0.000 0.242 29 A C 1.297 178.675 177.584 -0.343 0.000 1.077 29 A CA -0.123 51.467 52.037 -0.746 0.000 0.781 29 A CB 0.530 18.835 19.000 -1.159 0.000 1.020 29 A HN 0.089 nan 8.150 nan 0.000 0.494 30 R N 0.588 120.943 120.500 -0.242 0.000 2.073 30 R HA -0.060 4.276 4.340 -0.006 0.000 0.234 30 R C 0.253 176.479 176.300 -0.124 0.000 1.134 30 R CA 1.776 57.791 56.100 -0.141 0.000 0.952 30 R CB -0.103 30.138 30.300 -0.099 0.000 0.850 30 R HN 0.607 nan 8.270 nan 0.000 0.433 31 K N 0.754 121.074 120.400 -0.134 0.000 2.123 31 K HA 0.371 4.688 4.320 -0.006 0.000 0.248 31 K C -2.448 174.084 176.600 -0.114 0.000 0.969 31 K CA -2.494 53.734 56.287 -0.098 0.000 0.882 31 K CB 0.825 33.284 32.500 -0.068 0.000 1.080 31 K HN 0.003 nan 8.250 nan 0.000 0.441 32 P HA 0.122 nan 4.420 nan 0.000 0.264 32 P C -1.144 176.132 177.300 -0.039 0.000 1.193 32 P CA 0.156 63.222 63.100 -0.057 0.000 0.763 32 P CB 0.644 32.324 31.700 -0.034 0.000 0.810 33 A N 3.128 125.935 122.820 -0.020 0.000 2.599 33 A HA 0.793 5.109 4.320 -0.006 0.000 0.290 33 A C -1.507 176.141 177.584 0.107 0.000 1.101 33 A CA -0.544 51.518 52.037 0.042 0.000 0.674 33 A CB 1.080 20.096 19.000 0.027 0.000 1.277 33 A HN 0.404 nan 8.150 nan 0.000 0.419 34 I N 0.512 121.148 120.570 0.109 0.000 2.582 34 I HA 0.359 4.525 4.170 -0.006 0.000 0.292 34 I C -0.459 175.638 176.117 -0.034 0.000 1.066 34 I CA -0.551 60.780 61.300 0.052 0.000 1.053 34 I CB 2.453 40.476 38.000 0.038 0.000 1.241 34 I HN 0.602 nan 8.210 nan 0.000 0.421 35 K N 4.891 125.171 120.400 -0.199 0.000 2.156 35 K HA 0.673 4.989 4.320 -0.006 0.000 0.271 35 K C -0.829 175.655 176.600 -0.193 0.000 0.995 35 K CA -0.552 55.470 56.287 -0.442 0.000 0.890 35 K CB 2.035 34.008 32.500 -0.879 0.000 1.073 35 K HN 0.445 nan 8.250 nan 0.000 0.454 36 V N -1.118 118.744 119.914 -0.087 0.000 3.040 36 V HA 0.566 4.682 4.120 -0.006 0.000 0.312 36 V C -1.083 175.037 176.094 0.043 0.000 1.115 36 V CA -1.128 61.160 62.300 -0.020 0.000 0.998 36 V CB 1.912 33.722 31.823 -0.021 0.000 1.042 36 V HN 0.608 nan 8.190 nan 0.000 0.433 37 K N 2.669 123.079 120.400 0.015 0.000 2.244 37 K HA 0.751 5.067 4.320 -0.006 0.000 0.260 37 K C -1.356 175.219 176.600 -0.041 0.000 0.951 37 K CA -0.518 55.782 56.287 0.022 0.000 0.826 37 K CB 2.178 34.689 32.500 0.018 0.000 1.108 37 K HN 0.692 nan 8.250 nan 0.000 0.433 38 I N 1.699 122.226 120.570 -0.072 0.000 2.436 38 I HA 0.104 4.270 4.170 -0.006 0.000 0.289 38 I C -0.518 175.410 176.117 -0.316 0.000 1.010 38 I CA -0.816 60.314 61.300 -0.283 0.000 1.098 38 I CB 1.719 39.413 38.000 -0.511 0.000 1.266 38 I HN 0.490 nan 8.210 nan 0.000 0.434 39 D N 5.918 126.140 120.400 -0.297 0.000 2.352 39 D HA 0.163 4.799 4.640 -0.006 0.000 0.245 39 D C -0.007 176.130 176.300 -0.271 0.000 1.224 39 D CA 0.137 54.026 54.000 -0.186 0.000 0.879 39 D CB 0.403 41.139 40.800 -0.107 0.000 1.057 39 D HN 0.302 nan 8.370 nan 0.000 0.491 40 F N 2.475 122.419 119.950 -0.011 0.000 2.660 40 F HA 0.327 4.848 4.527 -0.010 0.000 0.297 40 F C 1.622 177.414 175.800 -0.014 0.000 1.132 40 F CA 0.427 58.418 58.000 -0.015 0.000 1.372 40 F CB 0.142 39.129 39.000 -0.022 0.000 1.003 40 F HN 0.584 nan 8.300 nan 0.000 0.524 41 G N 1.176 110.039 108.800 0.104 0.000 2.712 41 G HA2 -0.186 3.771 3.960 -0.006 0.000 0.683 41 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.683 41 G C -2.073 172.862 174.900 0.057 0.000 1.320 41 G CA -0.636 44.504 45.100 0.067 0.000 0.847 41 G HN 0.004 nan 8.290 nan 0.000 0.553 42 P HA -0.015 nan 4.420 nan 0.000 0.219 42 P C 1.259 178.574 177.300 0.025 0.000 1.150 42 P CA 1.778 64.894 63.100 0.026 0.000 0.814 42 P CB 0.113 31.824 31.700 0.017 0.000 0.787 43 E N -0.184 120.032 120.200 0.026 0.000 2.028 43 E HA -0.048 4.298 4.350 -0.006 0.000 0.190 43 E C 2.237 178.847 176.600 0.015 0.000 0.984 43 E CA 0.886 57.294 56.400 0.015 0.000 0.800 43 E CB -0.368 29.336 29.700 0.007 0.000 0.758 43 E HN 0.243 nan 8.360 nan 0.000 0.448 44 I N 0.154 120.743 120.570 0.031 0.000 2.400 44 I HA 0.013 4.179 4.170 -0.006 0.000 0.248 44 I C 1.371 177.524 176.117 0.060 0.000 1.109 44 I CA 0.675 61.991 61.300 0.027 0.000 1.425 44 I CB -0.313 37.699 38.000 0.020 0.000 1.094 44 I HN 0.209 nan 8.210 nan 0.000 0.425 45 G N 1.265 110.119 108.800 0.091 0.000 2.615 45 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.218 45 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.218 45 G C -0.449 174.526 174.900 0.124 0.000 1.339 45 G CA -0.707 44.441 45.100 0.079 0.000 0.884 45 G HN 0.136 nan 8.290 nan 0.000 0.559 46 I N 1.406 122.026 120.570 0.083 0.000 2.342 46 I HA 0.428 4.594 4.170 -0.006 0.000 0.291 46 I C 0.232 176.414 176.117 0.109 0.000 1.010 46 I CA -0.483 60.865 61.300 0.079 0.000 1.308 46 I CB 1.403 39.421 38.000 0.030 0.000 1.400 46 I HN 0.238 nan 8.210 nan 0.000 0.488 47 K N 6.110 126.613 120.400 0.171 0.000 2.375 47 K HA 0.529 4.845 4.320 -0.006 0.000 0.249 47 K C -0.841 175.850 176.600 0.152 0.000 0.942 47 K CA -0.970 55.422 56.287 0.176 0.000 0.806 47 K CB 2.270 34.941 32.500 0.285 0.000 1.227 47 K HN 0.405 nan 8.250 nan 0.000 0.430 48 K N 0.734 121.195 120.400 0.103 0.000 2.174 48 K HA 0.396 4.712 4.320 -0.006 0.000 0.275 48 K C -0.030 176.694 176.600 0.208 0.000 1.015 48 K CA -0.233 56.142 56.287 0.147 0.000 0.933 48 K CB 1.379 33.884 32.500 0.008 0.000 1.025 48 K HN 0.530 nan 8.250 nan 0.000 0.463 49 S N 0.459 116.360 115.700 0.335 0.000 2.656 49 S HA 0.622 5.088 4.470 -0.006 0.000 0.273 49 S C -1.811 172.977 174.600 0.313 0.000 1.168 49 S CA -0.673 57.724 58.200 0.329 0.000 0.817 49 S CB 1.474 64.803 63.200 0.214 0.000 1.146 49 S HN 0.684 nan 8.310 nan 0.000 0.475 50 S N 0.430 116.276 115.700 0.243 0.000 2.570 50 S HA 0.949 5.415 4.470 -0.006 0.000 0.270 50 S C -0.906 173.773 174.600 0.132 0.000 1.149 50 S CA -0.270 57.990 58.200 0.100 0.000 0.837 50 S CB 1.104 64.319 63.200 0.025 0.000 1.124 50 S HN 1.791 nan 8.310 nan 0.000 0.465 51 A N 0.786 123.669 122.820 0.105 0.000 2.608 51 A HA 0.669 4.985 4.320 -0.006 0.000 0.292 51 A C -1.352 176.281 177.584 0.081 0.000 1.066 51 A CA -0.851 51.240 52.037 0.090 0.000 0.676 51 A CB 1.137 20.175 19.000 0.063 0.000 1.277 51 A HN 0.783 nan 8.150 nan 0.000 0.413 52 Q N 1.295 121.134 119.800 0.066 0.000 3.026 52 Q HA 0.314 4.650 4.340 -0.006 0.000 0.258 52 Q C 0.162 176.209 176.000 0.077 0.000 1.388 52 Q CA 0.233 56.066 55.803 0.050 0.000 1.000 52 Q CB -0.616 28.137 28.738 0.026 0.000 1.634 52 Q HN 0.610 nan 8.270 nan 0.000 0.571 53 I N -2.628 118.006 120.570 0.108 0.000 3.707 53 I HA 0.187 4.353 4.170 -0.006 0.000 0.330 53 I C 1.204 177.456 176.117 0.225 0.000 1.572 53 I CA -0.327 61.100 61.300 0.213 0.000 1.104 53 I CB 0.346 38.464 38.000 0.198 0.000 1.240 53 I HN 0.103 nan 8.210 nan 0.000 0.475 54 T N -2.380 112.231 114.554 0.096 0.000 3.088 54 T HA 0.077 4.423 4.350 -0.006 0.000 0.259 54 T C 1.560 176.251 174.700 -0.014 0.000 1.122 54 T CA 0.693 62.826 62.100 0.055 0.000 1.095 54 T CB -0.126 68.754 68.868 0.021 0.000 0.930 54 T HN 0.236 nan 8.240 nan 0.000 0.508 55 V N 1.519 121.376 119.914 -0.095 0.000 2.283 55 V HA -0.087 4.029 4.120 -0.006 0.000 0.243 55 V C 2.611 178.520 176.094 -0.309 0.000 1.039 55 V CA 1.541 63.690 62.300 -0.252 0.000 1.016 55 V CB -0.563 31.008 31.823 -0.419 0.000 0.650 55 V HN 0.595 nan 8.190 nan 0.000 0.449 56 H N -2.522 116.415 119.070 -0.221 0.000 2.595 56 H HA 0.252 4.804 4.556 -0.007 0.000 0.265 56 H C -0.105 174.782 175.328 -0.736 0.000 0.953 56 H CA 0.057 55.770 56.048 -0.558 0.000 1.197 56 H CB 0.217 29.445 29.762 -0.890 0.000 1.438 56 H HN 0.432 nan 8.280 nan 0.000 0.531 57 Y N 0.028 120.395 120.300 0.113 0.000 2.602 57 Y HA 0.445 4.992 4.550 -0.005 0.000 0.342 57 Y C 0.597 176.521 175.900 0.040 0.000 1.029 57 Y CA -1.086 57.059 58.100 0.073 0.000 1.080 57 Y CB 1.755 40.258 38.460 0.070 0.000 1.284 57 Y HN -0.154 nan 8.280 nan 0.000 0.485 58 T N -2.950 111.723 114.554 0.198 0.000 2.896 58 T HA 0.374 4.720 4.350 -0.006 0.000 0.297 58 T C -2.658 172.096 174.700 0.090 0.000 1.108 58 T CA -2.486 59.678 62.100 0.107 0.000 1.004 58 T CB 2.165 71.073 68.868 0.067 0.000 1.159 58 T HN 0.198 nan 8.240 nan 0.000 0.499 59 P HA -0.058 nan 4.420 nan 0.000 0.218 59 P C 1.008 178.326 177.300 0.029 0.000 1.148 59 P CA 1.107 64.227 63.100 0.033 0.000 0.822 59 P CB 0.111 31.822 31.700 0.019 0.000 0.784 60 E N -0.644 119.575 120.200 0.033 0.000 2.107 60 E HA -0.111 4.235 4.350 -0.006 0.000 0.191 60 E C 2.082 178.702 176.600 0.034 0.000 0.982 60 E CA 1.641 58.057 56.400 0.027 0.000 0.809 60 E CB -0.794 28.920 29.700 0.024 0.000 0.756 60 E HN 0.316 nan 8.360 nan 0.000 0.459 61 S N -0.255 115.478 115.700 0.054 0.000 2.501 61 S HA 0.073 4.539 4.470 -0.006 0.000 0.220 61 S C 1.844 176.486 174.600 0.071 0.000 0.997 61 S CA 0.082 58.322 58.200 0.067 0.000 0.919 61 S CB -0.110 63.145 63.200 0.092 0.000 0.778 61 S HN 0.131 nan 8.310 nan 0.000 0.523 62 L N 1.542 122.803 121.223 0.063 0.000 2.240 62 L HA 0.170 4.507 4.340 -0.006 0.000 0.211 62 L C 0.476 177.343 176.870 -0.005 0.000 1.106 62 L CA 0.130 54.987 54.840 0.028 0.000 0.793 62 L CB -0.254 41.810 42.059 0.008 0.000 0.927 62 L HN 0.180 nan 8.230 nan 0.000 0.446 63 V N 1.064 120.976 119.914 -0.002 0.000 2.540 63 V HA 0.175 4.291 4.120 -0.006 0.000 0.297 63 V C 1.247 177.331 176.094 -0.015 0.000 1.024 63 V CA 1.217 63.507 62.300 -0.016 0.000 1.105 63 V CB 0.244 32.060 31.823 -0.011 0.000 0.938 63 V HN 0.636 nan 8.190 nan 0.000 0.482 64 G N 4.256 113.038 108.800 -0.030 0.000 2.213 64 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.226 64 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.226 64 G C 0.403 175.285 174.900 -0.030 0.000 0.992 64 G CA 0.201 45.285 45.100 -0.028 0.000 0.632 64 G HN 0.783 nan 8.290 nan 0.000 0.511 65 R N 1.149 121.628 120.500 -0.034 0.000 2.438 65 R HA 0.517 4.853 4.340 -0.006 0.000 0.287 65 R C 0.127 176.390 176.300 -0.061 0.000 1.077 65 R CA -0.238 55.840 56.100 -0.035 0.000 1.034 65 R CB 0.323 30.602 30.300 -0.036 0.000 0.993 65 R HN 0.372 nan 8.270 nan 0.000 0.459 66 Q N 3.000 122.772 119.800 -0.047 0.000 2.267 66 Q HA 0.302 4.638 4.340 -0.006 0.000 0.255 66 Q C -0.497 175.476 176.000 -0.045 0.000 0.923 66 Q CA -0.690 55.078 55.803 -0.057 0.000 0.925 66 Q CB 1.886 30.606 28.738 -0.031 0.000 1.195 66 Q HN 0.537 nan 8.270 nan 0.000 0.417 67 V N 0.206 120.082 119.914 -0.062 0.000 3.046 67 V HA 0.649 4.765 4.120 -0.006 0.000 0.316 67 V C -0.668 175.457 176.094 0.051 0.000 1.104 67 V CA -1.180 61.108 62.300 -0.021 0.000 1.006 67 V CB 1.640 33.434 31.823 -0.048 0.000 1.058 67 V HN 0.602 nan 8.190 nan 0.000 0.440 68 L N 1.917 123.193 121.223 0.090 0.000 2.317 68 L HA 0.921 5.257 4.340 -0.006 0.000 0.281 68 L C 0.431 177.393 176.870 0.152 0.000 1.024 68 L CA -0.257 54.665 54.840 0.135 0.000 0.810 68 L CB 1.531 43.650 42.059 0.101 0.000 1.240 68 L HN 1.031 nan 8.230 nan 0.000 0.427 69 G N 1.532 110.445 108.800 0.190 0.000 2.667 69 G HA2 0.540 4.496 3.960 -0.006 0.000 0.298 69 G HA3 0.540 4.496 3.960 -0.006 0.000 0.298 69 G C -1.178 173.653 174.900 -0.116 0.000 1.377 69 G CA -0.498 44.663 45.100 0.102 0.000 0.964 69 G HN 0.243 nan 8.290 nan 0.000 0.493 70 V N 2.021 121.832 119.914 -0.172 0.000 2.470 70 V HA 0.175 4.292 4.120 -0.006 0.000 0.276 70 V C 1.498 177.331 176.094 -0.434 0.000 1.040 70 V CA 0.147 62.209 62.300 -0.397 0.000 1.008 70 V CB 1.075 32.493 31.823 -0.676 0.000 0.990 70 V HN 0.902 nan 8.190 nan 0.000 0.477 71 V N 1.699 121.325 119.914 -0.480 0.000 3.660 71 V HA 0.176 4.292 4.120 -0.006 0.000 0.276 71 V C 1.093 176.991 176.094 -0.328 0.000 1.317 71 V CA 0.737 62.769 62.300 -0.448 0.000 1.097 71 V CB -0.197 31.270 31.823 -0.594 0.000 0.863 71 V HN 0.902 nan 8.190 nan 0.000 0.438 72 N N -0.190 118.283 118.700 -0.380 0.000 2.389 72 N HA 0.235 4.971 4.740 -0.006 0.000 0.260 72 N C -0.368 175.043 175.510 -0.165 0.000 1.191 72 N CA -0.648 52.251 53.050 -0.252 0.000 0.885 72 N CB -0.500 37.852 38.487 -0.226 0.000 1.162 72 N HN 0.543 nan 8.380 nan 0.000 0.512 73 F N 1.401 121.297 119.950 -0.090 0.000 2.380 73 F HA 0.417 4.938 4.527 -0.009 0.000 0.325 73 F C -1.226 174.536 175.800 -0.063 0.000 1.136 73 F CA -2.135 55.824 58.000 -0.068 0.000 1.171 73 F CB 0.512 39.477 39.000 -0.058 0.000 1.230 73 F HN -0.060 nan 8.300 nan 0.000 0.554 74 P HA 0.172 nan 4.420 nan 0.000 0.272 74 P C -2.627 174.699 177.300 0.044 0.000 1.230 74 P CA -1.193 61.943 63.100 0.060 0.000 0.788 74 P CB -0.356 31.357 31.700 0.022 0.000 0.949 75 P HA 0.151 nan 4.420 nan 0.000 0.267 75 P C -0.199 177.081 177.300 -0.033 0.000 1.200 75 P CA 0.234 63.320 63.100 -0.024 0.000 0.772 75 P CB 0.445 32.115 31.700 -0.050 0.000 0.855 76 R N 2.091 122.566 120.500 -0.042 0.000 2.476 76 R HA 0.310 4.646 4.340 -0.006 0.000 0.305 76 R C -0.833 175.449 176.300 -0.031 0.000 0.965 76 R CA -0.771 55.308 56.100 -0.035 0.000 0.867 76 R CB 0.989 31.274 30.300 -0.024 0.000 1.176 76 R HN 0.285 nan 8.270 nan 0.000 0.447 77 Q N 4.737 124.527 119.800 -0.016 0.000 2.314 77 Q HA 0.280 4.616 4.340 -0.006 0.000 0.257 77 Q C -0.975 175.067 176.000 0.071 0.000 0.975 77 Q CA 0.093 55.900 55.803 0.008 0.000 0.933 77 Q CB 0.815 29.556 28.738 0.004 0.000 1.195 77 Q HN 0.618 nan 8.270 nan 0.000 0.426 78 I N 5.351 126.016 120.570 0.159 0.000 2.412 78 I HA 0.413 4.579 4.170 -0.006 0.000 0.279 78 I C 1.001 177.310 176.117 0.321 0.000 1.063 78 I CA -0.313 61.136 61.300 0.248 0.000 1.193 78 I CB 0.334 38.567 38.000 0.388 0.000 1.370 78 I HN 0.931 nan 8.210 nan 0.000 0.479 79 G N 7.991 116.903 108.800 0.186 0.000 2.622 79 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.307 79 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.307 79 G C -1.468 173.552 174.900 0.201 0.000 1.226 79 G CA 0.234 45.439 45.100 0.176 0.000 0.997 79 G HN 0.494 nan 8.290 nan 0.000 0.551 80 P HA 0.216 nan 4.420 nan 0.000 0.245 80 P C 0.198 177.626 177.300 0.214 0.000 1.212 80 P CA 0.601 63.819 63.100 0.197 0.000 0.774 80 P CB 0.095 31.913 31.700 0.196 0.000 0.999 81 F N 1.616 121.616 119.950 0.083 0.000 2.427 81 F HA 0.467 4.994 4.527 -0.001 0.000 0.346 81 F C 0.429 176.228 175.800 -0.001 0.000 1.120 81 F CA -1.694 56.282 58.000 -0.040 0.000 1.033 81 F CB 1.165 40.019 39.000 -0.243 0.000 1.126 81 F HN -0.373 nan 8.300 nan 0.000 0.462 82 R N 4.649 124.791 120.500 -0.596 0.000 2.230 82 R HA 0.298 4.635 4.340 -0.006 0.000 0.337 82 R C -0.482 175.354 176.300 -0.774 0.000 1.063 82 R CA -0.201 55.611 56.100 -0.479 0.000 0.935 82 R CB 0.522 30.660 30.300 -0.271 0.000 1.121 82 R HN 0.722 nan 8.270 nan 0.000 0.486 83 S N 2.347 117.714 115.700 -0.554 0.000 2.565 83 S HA 0.091 4.557 4.470 -0.006 0.000 0.274 83 S C 0.546 175.061 174.600 -0.141 0.000 1.309 83 S CA -0.352 57.643 58.200 -0.342 0.000 1.043 83 S CB 1.061 64.281 63.200 0.033 0.000 0.939 83 S HN 0.751 nan 8.310 nan 0.000 0.504 84 E N 2.114 122.275 120.200 -0.066 0.000 2.465 84 E HA 0.250 4.596 4.350 -0.006 0.000 0.209 84 E C -0.700 175.925 176.600 0.042 0.000 0.951 84 E CA 0.040 56.430 56.400 -0.015 0.000 0.997 84 E CB 1.013 30.698 29.700 -0.025 0.000 1.025 84 E HN 0.364 nan 8.360 nan 0.000 0.500 85 V N 1.627 121.598 119.914 0.094 0.000 2.888 85 V HA 0.214 4.331 4.120 -0.006 0.000 0.309 85 V C -1.353 174.844 176.094 0.171 0.000 1.114 85 V CA -1.016 61.348 62.300 0.107 0.000 0.940 85 V CB 2.481 34.386 31.823 0.136 0.000 1.021 85 V HN 0.049 nan 8.190 nan 0.000 0.426 86 L N 3.867 125.205 121.223 0.192 0.000 2.260 86 L HA 0.585 4.921 4.340 -0.006 0.000 0.289 86 L C 0.310 177.259 176.870 0.132 0.000 1.057 86 L CA 0.811 55.770 54.840 0.199 0.000 0.811 86 L CB 1.174 43.429 42.059 0.326 0.000 1.184 86 L HN 0.756 nan 8.230 nan 0.000 0.429 87 T N 6.630 121.257 114.554 0.122 0.000 2.780 87 T HA 0.438 4.784 4.350 -0.006 0.000 0.294 87 T C 0.127 174.857 174.700 0.049 0.000 0.949 87 T CA -0.172 61.985 62.100 0.095 0.000 1.074 87 T CB 0.278 69.193 68.868 0.077 0.000 0.910 87 T HN 0.444 nan 8.240 nan 0.000 0.501 88 L N 2.861 124.102 121.223 0.029 0.000 2.334 88 L HA 0.771 5.108 4.340 -0.006 0.000 0.277 88 L C 0.941 177.783 176.870 -0.047 0.000 1.075 88 L CA -0.236 54.586 54.840 -0.030 0.000 0.804 88 L CB 1.190 43.228 42.059 -0.035 0.000 1.174 88 L HN 0.829 nan 8.230 nan 0.000 0.438 89 G N 1.155 109.857 108.800 -0.164 0.000 2.619 89 G HA2 0.663 4.619 3.960 -0.006 0.000 0.305 89 G HA3 0.663 4.619 3.960 -0.006 0.000 0.305 89 G C -1.961 172.707 174.900 -0.388 0.000 1.330 89 G CA -0.426 44.625 45.100 -0.081 0.000 0.789 89 G HN 0.233 nan 8.290 nan 0.000 0.487 90 F N -0.020 119.982 119.950 0.087 0.000 2.601 90 F HA 0.703 5.227 4.527 -0.006 0.000 0.309 90 F C 0.547 176.401 175.800 0.090 0.000 1.089 90 F CA -0.680 57.367 58.000 0.078 0.000 0.940 90 F CB 2.399 41.441 39.000 0.069 0.000 1.273 90 F HN 0.690 nan 8.300 nan 0.000 0.450 91 A N 1.911 124.877 122.820 0.242 0.000 2.450 91 A HA 0.448 4.764 4.320 -0.006 0.000 0.255 91 A C -0.223 177.470 177.584 0.182 0.000 1.096 91 A CA -0.464 51.681 52.037 0.180 0.000 0.778 91 A CB -0.192 18.881 19.000 0.121 0.000 1.031 91 A HN 0.725 nan 8.150 nan 0.000 0.494 92 D N 2.125 122.627 120.400 0.171 0.000 2.440 92 D HA 0.373 5.009 4.640 -0.006 0.000 0.269 92 D C 1.210 177.567 176.300 0.096 0.000 1.249 92 D CA 0.123 54.203 54.000 0.134 0.000 1.055 92 D CB 0.294 41.193 40.800 0.165 0.000 1.104 92 D HN 0.399 nan 8.370 nan 0.000 0.561 93 A N -0.383 122.480 122.820 0.072 0.000 2.076 93 A HA -0.197 4.120 4.320 -0.006 0.000 0.220 93 A C 1.521 179.135 177.584 0.050 0.000 1.160 93 A CA 1.225 53.292 52.037 0.051 0.000 0.653 93 A CB -0.685 18.337 19.000 0.036 0.000 0.801 93 A HN 0.572 nan 8.150 nan 0.000 0.455 94 N N -1.351 117.385 118.700 0.060 0.000 2.280 94 N HA 0.180 4.917 4.740 -0.006 0.000 0.192 94 N C 1.117 176.652 175.510 0.041 0.000 1.109 94 N CA 0.958 54.034 53.050 0.044 0.000 0.855 94 N CB 0.673 39.183 38.487 0.038 0.000 0.974 94 N HN 0.620 nan 8.380 nan 0.000 0.482 95 G N 0.855 109.691 108.800 0.059 0.000 2.175 95 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.244 95 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.244 95 G C -0.412 174.524 174.900 0.060 0.000 0.982 95 G CA -0.156 44.978 45.100 0.056 0.000 0.641 95 G HN 0.262 nan 8.290 nan 0.000 0.527 96 D N 0.764 121.203 120.400 0.064 0.000 2.304 96 D HA 0.438 5.074 4.640 -0.006 0.000 0.247 96 D C 0.922 177.309 176.300 0.145 0.000 1.089 96 D CA -0.214 53.809 54.000 0.038 0.000 0.910 96 D CB 0.993 41.731 40.800 -0.103 0.000 1.199 96 D HN 0.050 nan 8.370 nan 0.000 0.426 97 I N 1.760 122.422 120.570 0.153 0.000 2.416 97 I HA 0.095 4.261 4.170 -0.006 0.000 0.288 97 I C 0.367 176.740 176.117 0.427 0.000 1.051 97 I CA -0.416 61.029 61.300 0.241 0.000 1.375 97 I CB 0.647 38.755 38.000 0.180 0.000 1.407 97 I HN -0.035 nan 8.210 nan 0.000 0.516 98 V N 7.436 127.588 119.914 0.397 0.000 2.459 98 V HA 0.376 4.492 4.120 -0.006 0.000 0.295 98 V C 0.365 176.677 176.094 0.364 0.000 1.029 98 V CA -0.805 61.753 62.300 0.431 0.000 0.874 98 V CB 1.952 33.938 31.823 0.272 0.000 0.985 98 V HN 0.461 nan 8.190 nan 0.000 0.438 99 L N 4.037 125.437 121.223 0.295 0.000 2.426 99 L HA 0.480 4.816 4.340 -0.006 0.000 0.271 99 L C 1.002 177.993 176.870 0.202 0.000 1.169 99 L CA 0.063 54.973 54.840 0.116 0.000 0.836 99 L CB 0.866 42.836 42.059 -0.149 0.000 1.112 99 L HN 0.809 nan 8.230 nan 0.000 0.465 100 A N 2.713 125.667 122.820 0.223 0.000 2.466 100 A HA 0.629 4.945 4.320 -0.006 0.000 0.238 100 A C 0.126 177.788 177.584 0.130 0.000 1.074 100 A CA 0.497 52.687 52.037 0.255 0.000 0.774 100 A CB 0.368 19.520 19.000 0.254 0.000 1.015 100 A HN 0.877 nan 8.150 nan 0.000 0.498 101 A N 0.019 122.907 122.820 0.114 0.000 2.567 101 A HA 0.748 5.065 4.320 -0.006 0.000 0.289 101 A C -0.471 177.151 177.584 0.063 0.000 1.177 101 A CA 0.135 52.213 52.037 0.069 0.000 0.694 101 A CB 0.682 19.717 19.000 0.058 0.000 1.292 101 A HN 2.212 nan 8.150 nan 0.000 0.425 102 V N -1.817 118.124 119.914 0.045 0.000 2.628 102 V HA 0.616 4.732 4.120 -0.006 0.000 0.306 102 V C 0.963 177.075 176.094 0.030 0.000 1.045 102 V CA -0.185 62.139 62.300 0.040 0.000 0.905 102 V CB 1.665 33.510 31.823 0.038 0.000 0.997 102 V HN 1.022 nan 8.190 nan 0.000 0.436 103 E N 2.982 123.198 120.200 0.027 0.000 2.204 103 E HA -0.119 4.227 4.350 -0.006 0.000 0.195 103 E C 0.651 177.261 176.600 0.016 0.000 0.990 103 E CA 1.269 57.680 56.400 0.019 0.000 0.821 103 E CB 0.323 30.033 29.700 0.016 0.000 0.750 103 E HN 0.891 nan 8.360 nan 0.000 0.477 104 R N -0.707 119.803 120.500 0.017 0.000 2.734 104 R HA 0.527 4.863 4.340 -0.006 0.000 0.271 104 R C -2.930 173.379 176.300 0.015 0.000 1.021 104 R CA -1.832 54.277 56.100 0.014 0.000 0.893 104 R CB 0.341 30.648 30.300 0.012 0.000 1.244 104 R HN -0.282 nan 8.270 nan 0.000 0.464 105 P HA 0.032 nan 4.420 nan 0.000 0.265 105 P C -0.652 176.656 177.300 0.013 0.000 1.193 105 P CA -0.315 62.790 63.100 0.009 0.000 0.765 105 P CB 0.789 32.492 31.700 0.005 0.000 0.823 106 V N 0.913 120.836 119.914 0.014 0.000 3.040 106 V HA 0.695 4.811 4.120 -0.006 0.000 0.312 106 V C -2.760 173.345 176.094 0.018 0.000 1.115 106 V CA -3.193 59.118 62.300 0.019 0.000 0.998 106 V CB 1.424 33.264 31.823 0.028 0.000 1.042 106 V HN 0.236 nan 8.190 nan 0.000 0.433 107 P HA 0.149 nan 4.420 nan 0.000 0.264 107 P C -0.481 176.836 177.300 0.030 0.000 1.193 107 P CA 0.188 63.300 63.100 0.021 0.000 0.763 107 P CB 0.094 31.807 31.700 0.022 0.000 0.810 108 N N 2.271 120.984 118.700 0.022 0.000 2.458 108 N HA 0.174 4.910 4.740 -0.006 0.000 0.258 108 N C 1.539 177.097 175.510 0.081 0.000 1.219 108 N CA 1.499 54.570 53.050 0.036 0.000 0.902 108 N CB 0.156 38.642 38.487 -0.002 0.000 1.076 108 N HN 0.749 nan 8.380 nan 0.000 0.455 109 G N 0.726 109.615 108.800 0.149 0.000 2.175 109 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.244 109 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.244 109 G C -0.050 174.897 174.900 0.079 0.000 0.982 109 G CA -0.289 44.897 45.100 0.144 0.000 0.641 109 G HN 0.540 nan 8.290 nan 0.000 0.527 110 E N 0.740 120.984 120.200 0.072 0.000 2.392 110 E HA 0.257 4.603 4.350 -0.006 0.000 0.264 110 E C 0.504 177.129 176.600 0.043 0.000 1.024 110 E CA -0.008 56.422 56.400 0.050 0.000 0.903 110 E CB 1.060 30.789 29.700 0.048 0.000 0.963 110 E HN 0.478 nan 8.360 nan 0.000 0.432 111 K N 2.730 123.143 120.400 0.021 0.000 2.205 111 K HA 0.197 4.513 4.320 -0.006 0.000 0.279 111 K C 0.208 176.826 176.600 0.030 0.000 1.027 111 K CA -0.390 55.895 56.287 -0.002 0.000 0.932 111 K CB 0.821 33.305 32.500 -0.027 0.000 1.032 111 K HN 0.444 nan 8.250 nan 0.000 0.466 112 M N 5.089 124.704 119.600 0.026 0.000 2.219 112 M HA 0.142 4.619 4.480 -0.006 0.000 0.353 112 M C -0.723 175.675 176.300 0.162 0.000 1.304 112 M CA -0.069 55.285 55.300 0.091 0.000 1.115 112 M CB 0.031 32.689 32.600 0.097 0.000 1.664 112 M HN 0.921 nan 8.290 nan 0.000 0.459 113 C N 0.000 119.435 119.300 0.225 0.000 2.653 113 C HA 0.000 4.456 4.460 -0.006 0.000 0.325 113 C CA 0.000 59.217 59.018 0.331 0.000 1.963 113 C CB 0.000 27.895 27.740 0.259 0.000 2.134 113 C HN 0.000 nan 8.230 nan 0.000 0.568