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 1a6l_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYCDCVEVC PVDCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.675 177.584 0.152 0.000 1.274 1 A CA 0.000 52.132 52.037 0.159 0.000 0.836 1 A CB 0.000 19.054 19.000 0.090 0.000 0.831 2 F N 0.477 120.440 119.950 0.021 0.000 2.403 2 F HA 0.675 5.195 4.527 -0.011 0.000 0.326 2 F C 0.426 176.253 175.800 0.046 0.000 1.081 2 F CA -0.378 57.648 58.000 0.044 0.000 1.041 2 F CB 2.086 41.104 39.000 0.031 0.000 1.234 2 F HN 0.370 nan 8.300 nan 0.000 0.503 3 V N 2.909 122.936 119.914 0.188 0.000 2.588 3 V HA 0.401 4.515 4.120 -0.010 0.000 0.304 3 V C -0.773 175.459 176.094 0.230 0.000 1.042 3 V CA -0.984 61.426 62.300 0.182 0.000 0.877 3 V CB 1.892 33.815 31.823 0.167 0.000 0.996 3 V HN 0.440 nan 8.190 nan 0.000 0.425 4 V N 4.433 124.471 119.914 0.207 0.000 2.498 4 V HA 0.505 4.619 4.120 -0.010 0.000 0.279 4 V C 0.749 176.992 176.094 0.247 0.000 1.048 4 V CA 0.009 62.433 62.300 0.206 0.000 0.967 4 V CB 1.413 33.276 31.823 0.066 0.000 0.988 4 V HN 1.099 nan 8.190 nan 0.000 0.473 5 T N -0.166 114.449 114.554 0.103 0.000 2.819 5 T HA 0.297 4.641 4.350 -0.010 0.000 0.271 5 T C 0.931 175.334 174.700 -0.496 0.000 0.986 5 T CA -0.017 61.809 62.100 -0.457 0.000 0.989 5 T CB 0.931 69.649 68.868 -0.250 0.000 1.396 5 T HN 0.528 nan 8.240 nan 0.000 0.597 6 D N 0.255 120.100 120.400 -0.925 0.000 2.170 6 D HA -0.213 4.421 4.640 -0.010 0.000 0.193 6 D C 1.785 178.072 176.300 -0.023 0.000 1.004 6 D CA 1.546 55.336 54.000 -0.352 0.000 0.860 6 D CB -0.229 40.503 40.800 -0.114 0.000 0.931 6 D HN 0.550 nan 8.370 nan 0.000 0.448 7 N N -0.851 117.877 118.700 0.047 0.000 2.550 7 N HA -0.079 4.655 4.740 -0.010 0.000 0.186 7 N C 1.361 176.973 175.510 0.171 0.000 1.110 7 N CA 0.350 53.475 53.050 0.125 0.000 0.912 7 N CB -0.409 38.161 38.487 0.138 0.000 0.968 7 N HN 0.342 nan 8.380 nan 0.000 0.448 8 C N 0.004 119.438 119.300 0.223 0.000 2.435 8 C HA 0.165 4.619 4.460 -0.010 0.000 0.279 8 C C 0.985 176.139 174.990 0.273 0.000 1.321 8 C CA -0.343 58.847 59.018 0.286 0.000 1.752 8 C CB -1.093 26.882 27.740 0.392 0.000 1.959 8 C HN 0.305 nan 8.230 nan 0.000 0.500 9 I N 2.391 123.109 120.570 0.247 0.000 2.683 9 I HA 0.048 4.212 4.170 -0.010 0.000 0.286 9 I C 1.101 177.195 176.117 -0.039 0.000 1.175 9 I CA 0.722 62.084 61.300 0.102 0.000 1.429 9 I CB 0.274 38.244 38.000 -0.049 0.000 1.371 9 I HN 0.406 nan 8.210 nan 0.000 0.569 10 K N 2.410 122.731 120.400 -0.131 0.000 3.472 10 K HA -0.225 4.088 4.320 -0.010 0.000 0.315 10 K C 0.569 177.062 176.600 -0.178 0.000 1.320 10 K CA 0.987 57.090 56.287 -0.307 0.000 0.962 10 K CB -1.799 30.193 32.500 -0.846 0.000 1.251 10 K HN 0.782 nan 8.250 nan 0.000 0.443 11 C N -0.007 119.218 119.300 -0.126 0.000 2.617 11 C HA 0.119 4.573 4.460 -0.010 0.000 0.297 11 C C 1.147 175.917 174.990 -0.366 0.000 1.689 11 C CA 0.217 59.055 59.018 -0.301 0.000 2.073 11 C CB 0.069 27.683 27.740 -0.211 0.000 1.751 11 C HN 0.570 nan 8.230 nan 0.000 0.731 12 K N 0.357 120.669 120.400 -0.147 0.000 3.490 12 K HA -0.245 4.069 4.320 -0.010 0.000 0.273 12 K C 0.004 176.544 176.600 -0.100 0.000 0.916 12 K CA 0.100 56.344 56.287 -0.073 0.000 0.718 12 K CB -1.160 31.304 32.500 -0.060 0.000 1.477 12 K HN 0.690 nan 8.250 nan 0.000 0.452 13 Y N -0.947 119.345 120.300 -0.014 0.000 2.315 13 Y HA -0.247 4.297 4.550 -0.010 0.000 0.288 13 Y C 2.038 177.895 175.900 -0.072 0.000 1.154 13 Y CA 1.351 59.430 58.100 -0.034 0.000 1.229 13 Y CB -0.107 38.336 38.460 -0.029 0.000 0.980 13 Y HN 0.603 nan 8.280 nan 0.000 0.540 14 C N 0.353 119.676 119.300 0.039 0.000 4.265 14 C HA -0.272 4.182 4.460 -0.010 0.000 0.287 14 C C 1.602 176.522 174.990 -0.117 0.000 1.451 14 C CA 0.255 59.223 59.018 -0.084 0.000 1.966 14 C CB -1.915 25.778 27.740 -0.079 0.000 1.302 14 C HN 0.556 nan 8.230 nan 0.000 0.794 15 D N 0.291 120.644 120.400 -0.078 0.000 2.178 15 D HA -0.096 4.538 4.640 -0.010 0.000 0.202 15 D C 1.914 178.106 176.300 -0.180 0.000 0.974 15 D CA 1.735 55.669 54.000 -0.111 0.000 0.841 15 D CB -0.387 40.355 40.800 -0.096 0.000 0.953 15 D HN 0.857 nan 8.370 nan 0.000 0.478 16 C N 0.622 119.766 119.300 -0.260 0.000 2.413 16 C HA -0.080 4.374 4.460 -0.010 0.000 0.277 16 C C 2.837 177.498 174.990 -0.549 0.000 1.265 16 C CA 0.695 59.484 59.018 -0.380 0.000 1.752 16 C CB -1.500 25.947 27.740 -0.489 0.000 1.998 16 C HN 0.250 nan 8.230 nan 0.000 0.489 17 V N 0.074 119.604 119.914 -0.640 0.000 2.759 17 V HA -0.106 4.008 4.120 -0.010 0.000 0.256 17 V C 2.450 178.411 176.094 -0.223 0.000 1.080 17 V CA 2.468 64.453 62.300 -0.524 0.000 1.101 17 V CB -1.054 30.538 31.823 -0.384 0.000 0.698 17 V HN 0.544 nan 8.190 nan 0.000 0.477 18 E N 0.261 120.353 120.200 -0.180 0.000 2.153 18 E HA -0.105 4.239 4.350 -0.010 0.000 0.194 18 E C 1.962 178.516 176.600 -0.076 0.000 0.988 18 E CA 1.467 57.803 56.400 -0.106 0.000 0.811 18 E CB -0.096 29.548 29.700 -0.094 0.000 0.746 18 E HN 0.493 nan 8.360 nan 0.000 0.466 19 V N -0.606 119.259 119.914 -0.082 0.000 3.354 19 V HA 0.058 4.172 4.120 -0.010 0.000 0.258 19 V C 0.522 176.604 176.094 -0.020 0.000 1.159 19 V CA 0.131 62.400 62.300 -0.052 0.000 1.125 19 V CB 0.156 31.941 31.823 -0.062 0.000 0.774 19 V HN 0.362 nan 8.190 nan 0.000 0.464 20 C N 4.171 123.482 119.300 0.018 0.000 2.648 20 C HA 0.204 4.658 4.460 -0.010 0.000 0.406 20 C C 0.075 175.087 174.990 0.036 0.000 1.406 20 C CA -0.764 58.303 59.018 0.081 0.000 1.610 20 C CB 0.300 28.183 27.740 0.239 0.000 2.451 20 C HN 0.507 nan 8.230 nan 0.000 0.608 21 P HA -0.032 nan 4.420 nan 0.000 0.231 21 P C 0.753 178.058 177.300 0.008 0.000 1.168 21 P CA 1.361 64.463 63.100 0.003 0.000 0.779 21 P CB -0.078 31.617 31.700 -0.008 0.000 0.844 22 V N -5.170 114.755 119.914 0.019 0.000 3.477 22 V HA 0.325 4.438 4.120 -0.010 0.000 0.297 22 V C -0.272 175.835 176.094 0.022 0.000 1.433 22 V CA -0.263 62.046 62.300 0.015 0.000 1.052 22 V CB -0.911 30.917 31.823 0.009 0.000 0.895 22 V HN -0.123 nan 8.190 nan 0.000 0.438 23 D N 1.386 121.812 120.400 0.044 0.000 2.705 23 D HA -0.185 4.449 4.640 -0.010 0.000 0.240 23 D C 0.666 176.969 176.300 0.005 0.000 1.137 23 D CA 1.267 55.290 54.000 0.039 0.000 0.677 23 D CB -1.438 39.358 40.800 -0.007 0.000 1.049 23 D HN 0.953 nan 8.370 nan 0.000 0.427 24 C N -1.068 118.259 119.300 0.046 0.000 2.470 24 C HA 0.569 5.023 4.460 -0.010 0.000 0.311 24 C C 0.499 175.461 174.990 -0.047 0.000 1.387 24 C CA -1.078 57.962 59.018 0.037 0.000 1.783 24 C CB -1.465 26.304 27.740 0.049 0.000 2.416 24 C HN 0.143 nan 8.230 nan 0.000 0.558 25 F N 1.040 120.923 119.950 -0.112 0.000 2.422 25 F HA 0.635 5.157 4.527 -0.009 0.000 0.333 25 F C 0.019 175.634 175.800 -0.308 0.000 1.095 25 F CA -0.339 57.625 58.000 -0.059 0.000 1.038 25 F CB 0.982 39.943 39.000 -0.064 0.000 1.156 25 F HN 0.177 nan 8.300 nan 0.000 0.483 26 Y N 0.778 121.235 120.300 0.263 0.000 2.462 26 Y HA 0.326 4.874 4.550 -0.003 0.000 0.346 26 Y C -0.349 175.714 175.900 0.272 0.000 0.976 26 Y CA -1.154 57.102 58.100 0.261 0.000 1.044 26 Y CB 1.865 40.496 38.460 0.286 0.000 1.230 26 Y HN 0.484 nan 8.280 nan 0.000 0.455 27 E N 1.755 122.084 120.200 0.215 0.000 2.156 27 E HA 0.616 4.959 4.350 -0.010 0.000 0.279 27 E C -0.453 175.762 176.600 -0.641 0.000 0.965 27 E CA -0.544 55.796 56.400 -0.099 0.000 0.789 27 E CB 0.997 30.633 29.700 -0.107 0.000 1.098 27 E HN 0.881 nan 8.360 nan 0.000 0.397 28 G N 3.747 111.867 108.800 -1.133 0.000 2.537 28 G HA2 0.335 4.289 3.960 -0.010 0.000 0.323 28 G HA3 0.335 4.289 3.960 -0.010 0.000 0.323 28 G C -2.008 172.468 174.900 -0.705 0.000 1.207 28 G CA -1.529 42.467 45.100 -1.841 0.000 0.976 28 G HN 0.414 nan 8.290 nan 0.000 0.487 29 P HA -0.117 nan 4.420 nan 0.000 0.216 29 P C 0.817 178.032 177.300 -0.141 0.000 1.154 29 P CA 1.684 64.660 63.100 -0.206 0.000 0.865 29 P CB 0.229 31.861 31.700 -0.114 0.000 0.789 30 N N -3.323 115.328 118.700 -0.083 0.000 2.387 30 N HA 0.169 4.903 4.740 -0.010 0.000 0.259 30 N C -0.711 174.885 175.510 0.144 0.000 1.369 30 N CA -0.515 52.523 53.050 -0.019 0.000 0.867 30 N CB -0.311 38.141 38.487 -0.058 0.000 1.341 30 N HN 0.046 nan 8.380 nan 0.000 0.495 31 F N -0.142 119.770 119.950 -0.063 0.000 2.719 31 F HA 0.648 5.168 4.527 -0.013 0.000 0.309 31 F C -2.232 173.633 175.800 0.108 0.000 1.138 31 F CA -1.198 56.854 58.000 0.087 0.000 0.943 31 F CB 0.922 40.080 39.000 0.264 0.000 1.304 31 F HN -0.119 nan 8.300 nan 0.000 0.445 32 L N 3.651 124.650 121.223 -0.375 0.000 2.354 32 L HA 0.876 5.210 4.340 -0.010 0.000 0.269 32 L C -0.972 175.663 176.870 -0.392 0.000 1.005 32 L CA -0.885 53.848 54.840 -0.178 0.000 0.819 32 L CB 2.124 44.196 42.059 0.021 0.000 1.311 32 L HN 0.569 nan 8.230 nan 0.000 0.423 33 V N 0.140 120.089 119.914 0.057 0.000 3.001 33 V HA 0.659 4.773 4.120 -0.010 0.000 0.314 33 V C -0.446 175.674 176.094 0.042 0.000 1.099 33 V CA -0.816 61.497 62.300 0.021 0.000 0.989 33 V CB 1.999 33.884 31.823 0.104 0.000 1.040 33 V HN 0.552 nan 8.190 nan 0.000 0.434 34 I N 2.904 123.421 120.570 -0.088 0.000 2.336 34 I HA 0.351 4.515 4.170 -0.010 0.000 0.292 34 I C 0.001 176.117 176.117 -0.002 0.000 0.991 34 I CA -0.553 60.608 61.300 -0.230 0.000 1.227 34 I CB 1.022 38.845 38.000 -0.296 0.000 1.366 34 I HN 0.792 nan 8.210 nan 0.000 0.466 35 H N 9.443 128.533 119.070 0.032 0.000 2.955 35 H HA 0.118 4.666 4.556 -0.013 0.000 0.290 35 H C -1.757 173.563 175.328 -0.013 0.000 1.047 35 H CA -1.903 54.141 56.048 -0.006 0.000 1.484 35 H CB 1.239 31.026 29.762 0.042 0.000 1.501 35 H HN 0.380 nan 8.280 nan 0.000 0.521 36 P HA -0.104 nan 4.420 nan 0.000 0.221 36 P C 0.595 177.996 177.300 0.169 0.000 1.150 36 P CA 0.783 63.949 63.100 0.110 0.000 0.800 36 P CB 0.647 32.365 31.700 0.030 0.000 0.787 37 D N 0.325 120.920 120.400 0.325 0.000 2.277 37 D HA -0.071 4.563 4.640 -0.010 0.000 0.208 37 D C 1.669 177.995 176.300 0.044 0.000 0.962 37 D CA 0.929 55.031 54.000 0.171 0.000 0.865 37 D CB -0.046 40.861 40.800 0.178 0.000 0.939 37 D HN 0.428 nan 8.370 nan 0.000 0.510 38 E N -0.284 119.925 120.200 0.015 0.000 2.431 38 E HA 0.053 4.397 4.350 -0.010 0.000 0.200 38 E C 0.674 177.284 176.600 0.017 0.000 0.995 38 E CA -0.238 56.140 56.400 -0.035 0.000 0.915 38 E CB 0.576 30.218 29.700 -0.097 0.000 0.930 38 E HN 0.050 nan 8.360 nan 0.000 0.496 39 C N 2.248 121.578 119.300 0.049 0.000 2.632 39 C HA 0.154 4.608 4.460 -0.010 0.000 0.415 39 C C 1.585 176.604 174.990 0.049 0.000 1.332 39 C CA -0.485 58.557 59.018 0.040 0.000 1.874 39 C CB -0.645 27.134 27.740 0.065 0.000 2.596 39 C HN 0.495 nan 8.230 nan 0.000 0.590 40 I N 1.745 122.332 120.570 0.029 0.000 3.891 40 I HA 0.280 4.444 4.170 -0.010 0.000 0.331 40 I C 0.386 176.534 176.117 0.051 0.000 1.406 40 I CA 0.067 61.388 61.300 0.034 0.000 1.139 40 I CB -0.588 37.420 38.000 0.013 0.000 1.056 40 I HN 0.610 nan 8.210 nan 0.000 0.399 41 D N 1.911 122.364 120.400 0.089 0.000 2.751 41 D HA -0.221 4.413 4.640 -0.010 0.000 0.233 41 D C 1.549 177.858 176.300 0.016 0.000 1.149 41 D CA 1.204 55.306 54.000 0.169 0.000 0.682 41 D CB -1.049 39.911 40.800 0.267 0.000 1.068 41 D HN 0.843 nan 8.370 nan 0.000 0.429 42 C N -1.477 117.752 119.300 -0.119 0.000 2.472 42 C HA 0.446 4.900 4.460 -0.010 0.000 0.278 42 C C 2.038 176.896 174.990 -0.220 0.000 1.447 42 C CA 0.816 59.759 59.018 -0.125 0.000 1.773 42 C CB -0.515 27.165 27.740 -0.101 0.000 1.793 42 C HN 0.930 nan 8.230 nan 0.000 0.544 43 A N -0.247 122.234 122.820 -0.565 0.000 2.945 43 A HA -0.218 4.096 4.320 -0.010 0.000 0.263 43 A C 1.074 178.450 177.584 -0.346 0.000 1.293 43 A CA 1.281 52.910 52.037 -0.680 0.000 0.944 43 A CB -2.127 16.792 19.000 -0.136 0.000 1.093 43 A HN 0.663 nan 8.150 nan 0.000 0.786 44 L N -0.381 120.685 121.223 -0.261 0.000 2.201 44 L HA -0.124 4.210 4.340 -0.010 0.000 0.212 44 L C 2.732 179.535 176.870 -0.112 0.000 1.105 44 L CA 2.378 57.135 54.840 -0.138 0.000 0.775 44 L CB -0.906 41.094 42.059 -0.099 0.000 0.913 44 L HN 1.025 nan 8.230 nan 0.000 0.440 45 C N -1.577 117.648 119.300 -0.125 0.000 2.467 45 C HA -0.014 4.440 4.460 -0.010 0.000 0.279 45 C C 2.407 177.382 174.990 -0.025 0.000 1.347 45 C CA 0.310 59.306 59.018 -0.036 0.000 1.748 45 C CB -1.263 26.552 27.740 0.124 0.000 1.977 45 C HN 0.681 nan 8.230 nan 0.000 0.501 46 E N 2.613 122.793 120.200 -0.033 0.000 2.208 46 E HA -0.031 4.313 4.350 -0.010 0.000 0.193 46 E C -0.712 175.869 176.600 -0.031 0.000 0.988 46 E CA 0.860 57.267 56.400 0.011 0.000 0.828 46 E CB -1.367 28.400 29.700 0.112 0.000 0.763 46 E HN 0.444 nan 8.360 nan 0.000 0.478 47 P HA -0.112 nan 4.420 nan 0.000 0.220 47 P C 0.968 178.231 177.300 -0.061 0.000 1.148 47 P CA 1.000 64.073 63.100 -0.045 0.000 0.803 47 P CB 0.149 31.827 31.700 -0.037 0.000 0.782 48 E N -0.946 119.214 120.200 -0.066 0.000 2.208 48 E HA -0.074 4.270 4.350 -0.010 0.000 0.193 48 E C 0.675 177.214 176.600 -0.101 0.000 0.988 48 E CA 0.272 56.622 56.400 -0.083 0.000 0.828 48 E CB -1.064 28.584 29.700 -0.087 0.000 0.763 48 E HN 0.176 nan 8.360 nan 0.000 0.478 49 C N 3.229 122.480 119.300 -0.081 0.000 2.657 49 C HA 0.095 4.549 4.460 -0.010 0.000 0.404 49 C C -1.133 173.776 174.990 -0.134 0.000 1.369 49 C CA -1.532 57.439 59.018 -0.079 0.000 1.665 49 C CB 0.049 27.774 27.740 -0.025 0.000 2.453 49 C HN 0.097 nan 8.230 nan 0.000 0.599 50 P HA -0.040 nan 4.420 nan 0.000 0.218 50 P C 1.158 178.344 177.300 -0.189 0.000 1.149 50 P CA 1.704 64.578 63.100 -0.377 0.000 0.817 50 P CB 0.058 31.223 31.700 -0.892 0.000 0.785 51 A N -0.901 121.903 122.820 -0.027 0.000 2.235 51 A HA -0.069 4.245 4.320 -0.010 0.000 0.208 51 A C 0.750 178.371 177.584 0.063 0.000 1.172 51 A CA 0.333 52.452 52.037 0.136 0.000 0.786 51 A CB -0.902 18.276 19.000 0.296 0.000 0.804 51 A HN 0.034 nan 8.150 nan 0.000 0.479 52 Q N -2.072 117.721 119.800 -0.013 0.000 2.395 52 Q HA -0.286 4.048 4.340 -0.010 0.000 0.326 52 Q C 0.966 176.900 176.000 -0.109 0.000 1.302 52 Q CA 0.812 56.570 55.803 -0.075 0.000 0.949 52 Q CB -2.119 26.582 28.738 -0.062 0.000 1.204 52 Q HN 0.844 nan 8.270 nan 0.000 0.444 53 A N -0.728 122.069 122.820 -0.039 0.000 2.195 53 A HA 0.222 4.536 4.320 -0.010 0.000 0.210 53 A C 0.933 178.502 177.584 -0.025 0.000 1.165 53 A CA -0.007 52.052 52.037 0.036 0.000 0.806 53 A CB 0.533 19.610 19.000 0.128 0.000 0.847 53 A HN 0.385 nan 8.150 nan 0.000 0.482 54 I N 0.018 120.502 120.570 -0.142 0.000 2.385 54 I HA 0.449 4.613 4.170 -0.010 0.000 0.294 54 I C -0.912 174.989 176.117 -0.359 0.000 0.988 54 I CA -0.293 60.986 61.300 -0.035 0.000 1.265 54 I CB 1.157 39.240 38.000 0.139 0.000 1.388 54 I HN 0.105 nan 8.210 nan 0.000 0.480 55 F N 2.650 122.665 119.950 0.110 0.000 2.599 55 F HA 0.314 4.835 4.527 -0.011 0.000 0.311 55 F C 0.450 176.055 175.800 -0.324 0.000 1.076 55 F CA -0.737 57.243 58.000 -0.032 0.000 0.937 55 F CB 1.903 40.870 39.000 -0.055 0.000 1.282 55 F HN 0.261 nan 8.300 nan 0.000 0.460 56 S N 0.888 116.326 115.700 -0.437 0.000 2.572 56 S HA 0.017 4.481 4.470 -0.010 0.000 0.279 56 S C 1.334 175.740 174.600 -0.324 0.000 1.341 56 S CA -0.162 57.468 58.200 -0.950 0.000 1.043 56 S CB 0.738 63.517 63.200 -0.702 0.000 0.887 56 S HN 0.849 nan 8.310 nan 0.000 0.516 57 E N 1.932 121.962 120.200 -0.282 0.000 2.136 57 E HA -0.252 4.092 4.350 -0.010 0.000 0.202 57 E C 1.135 177.685 176.600 -0.083 0.000 1.019 57 E CA 2.042 58.376 56.400 -0.110 0.000 0.819 57 E CB -0.121 29.530 29.700 -0.082 0.000 0.739 57 E HN 0.880 nan 8.360 nan 0.000 0.458 58 D N -1.020 119.323 120.400 -0.096 0.000 2.355 58 D HA -0.095 4.539 4.640 -0.010 0.000 0.218 58 D C 0.823 177.092 176.300 -0.053 0.000 1.004 58 D CA 0.463 54.426 54.000 -0.061 0.000 0.880 58 D CB 0.058 40.829 40.800 -0.048 0.000 0.911 58 D HN 0.316 nan 8.370 nan 0.000 0.528 59 E N 0.375 120.544 120.200 -0.052 0.000 2.526 59 E HA 0.126 4.470 4.350 -0.010 0.000 0.208 59 E C 0.029 176.539 176.600 -0.150 0.000 0.997 59 E CA -0.235 56.151 56.400 -0.023 0.000 0.961 59 E CB 1.574 31.329 29.700 0.092 0.000 1.030 59 E HN 0.000 nan 8.360 nan 0.000 0.483 60 V N 3.872 123.670 119.914 -0.193 0.000 2.644 60 V HA -0.044 4.070 4.120 -0.010 0.000 0.305 60 V C -1.986 173.871 176.094 -0.395 0.000 1.053 60 V CA -0.640 61.424 62.300 -0.393 0.000 1.186 60 V CB -0.011 31.726 31.823 -0.142 0.000 0.895 60 V HN 0.052 nan 8.190 nan 0.000 0.490 61 P HA -0.005 nan 4.420 nan 0.000 0.268 61 P C 0.939 178.149 177.300 -0.150 0.000 1.208 61 P CA -0.046 62.878 63.100 -0.294 0.000 0.777 61 P CB 0.527 32.051 31.700 -0.294 0.000 0.875 62 E N 2.221 122.367 120.200 -0.090 0.000 2.077 62 E HA -0.230 4.114 4.350 -0.010 0.000 0.193 62 E C 0.905 177.489 176.600 -0.028 0.000 0.989 62 E CA 1.707 58.077 56.400 -0.050 0.000 0.800 62 E CB -0.371 29.307 29.700 -0.036 0.000 0.746 62 E HN 0.505 nan 8.360 nan 0.000 0.452 63 D N -0.798 119.590 120.400 -0.020 0.000 2.378 63 D HA -0.138 4.496 4.640 -0.010 0.000 0.227 63 D C 1.303 177.634 176.300 0.052 0.000 1.012 63 D CA 0.410 54.416 54.000 0.011 0.000 0.905 63 D CB -0.265 40.545 40.800 0.016 0.000 0.895 63 D HN 0.260 nan 8.370 nan 0.000 0.532 64 M N -0.232 119.400 119.600 0.054 0.000 2.603 64 M HA 0.126 4.600 4.480 -0.010 0.000 0.380 64 M C 0.900 177.324 176.300 0.207 0.000 1.158 64 M CA -0.304 55.114 55.300 0.198 0.000 0.921 64 M CB 1.027 33.692 32.600 0.109 0.000 1.417 64 M HN -0.182 nan 8.290 nan 0.000 0.523 65 Q N 0.992 120.837 119.800 0.075 0.000 2.226 65 Q HA -0.172 4.162 4.340 -0.010 0.000 0.204 65 Q C 1.227 177.247 176.000 0.033 0.000 0.975 65 Q CA 1.595 57.423 55.803 0.041 0.000 0.866 65 Q CB -0.126 28.611 28.738 -0.002 0.000 0.915 65 Q HN 0.577 nan 8.270 nan 0.000 0.440 66 E N 0.075 120.263 120.200 -0.019 0.000 2.118 66 E HA -0.163 4.181 4.350 -0.010 0.000 0.195 66 E C 1.601 178.092 176.600 -0.181 0.000 0.992 66 E CA 0.879 57.187 56.400 -0.154 0.000 0.804 66 E CB -0.656 28.850 29.700 -0.324 0.000 0.741 66 E HN 0.310 nan 8.360 nan 0.000 0.458 67 F N 0.460 120.419 119.950 0.016 0.000 2.269 67 F HA -0.079 4.443 4.527 -0.009 0.000 0.301 67 F C 1.917 177.754 175.800 0.063 0.000 1.082 67 F CA 0.782 58.824 58.000 0.069 0.000 1.360 67 F CB -0.272 38.799 39.000 0.119 0.000 1.041 67 F HN -0.003 nan 8.300 nan 0.000 0.512 68 I N -0.569 120.102 120.570 0.169 0.000 2.163 68 I HA -0.311 3.852 4.170 -0.010 0.000 0.240 68 I C 2.577 178.715 176.117 0.035 0.000 1.081 68 I CA 1.508 62.864 61.300 0.094 0.000 1.353 68 I CB -0.565 37.463 38.000 0.047 0.000 1.054 68 I HN 0.158 nan 8.210 nan 0.000 0.407 69 Q N 1.056 120.851 119.800 -0.008 0.000 2.119 69 Q HA -0.170 4.164 4.340 -0.010 0.000 0.201 69 Q C 2.438 178.396 176.000 -0.070 0.000 0.972 69 Q CA 1.205 56.978 55.803 -0.050 0.000 0.847 69 Q CB 0.081 28.778 28.738 -0.068 0.000 0.903 69 Q HN 0.514 nan 8.270 nan 0.000 0.433 70 L N 0.833 122.014 121.223 -0.069 0.000 2.079 70 L HA -0.232 4.102 4.340 -0.010 0.000 0.210 70 L C 2.101 178.959 176.870 -0.020 0.000 1.081 70 L CA 1.308 56.103 54.840 -0.076 0.000 0.752 70 L CB -0.474 41.528 42.059 -0.096 0.000 0.896 70 L HN 0.426 nan 8.230 nan 0.000 0.433 71 N N -0.515 118.225 118.700 0.066 0.000 2.142 71 N HA -0.151 4.583 4.740 -0.010 0.000 0.186 71 N C 1.817 177.268 175.510 -0.098 0.000 1.023 71 N CA 1.217 54.293 53.050 0.044 0.000 0.852 71 N CB 0.048 38.595 38.487 0.100 0.000 0.998 71 N HN 0.324 nan 8.380 nan 0.000 0.424 72 A N 2.068 124.816 122.820 -0.118 0.000 1.902 72 A HA -0.149 4.165 4.320 -0.010 0.000 0.217 72 A C 2.040 179.470 177.584 -0.257 0.000 1.181 72 A CA 1.196 53.108 52.037 -0.209 0.000 0.623 72 A CB -0.284 18.630 19.000 -0.142 0.000 0.818 72 A HN 0.255 nan 8.150 nan 0.000 0.443 73 E N 0.189 120.266 120.200 -0.207 0.000 2.031 73 E HA -0.149 4.195 4.350 -0.010 0.000 0.193 73 E C 2.038 178.458 176.600 -0.300 0.000 0.994 73 E CA 1.155 57.420 56.400 -0.224 0.000 0.800 73 E CB -0.496 29.086 29.700 -0.197 0.000 0.752 73 E HN 0.651 nan 8.360 nan 0.000 0.447 74 L N 0.673 121.676 121.223 -0.365 0.000 2.217 74 L HA -0.045 4.289 4.340 -0.010 0.000 0.211 74 L C 2.525 179.117 176.870 -0.463 0.000 1.107 74 L CA 0.606 55.082 54.840 -0.607 0.000 0.783 74 L CB -0.440 41.092 42.059 -0.878 0.000 0.919 74 L HN 0.069 nan 8.230 nan 0.000 0.442 75 A N -0.289 122.324 122.820 -0.346 0.000 2.019 75 A HA -0.154 4.160 4.320 -0.010 0.000 0.219 75 A C 2.096 179.374 177.584 -0.510 0.000 1.164 75 A CA 1.211 52.993 52.037 -0.425 0.000 0.644 75 A CB -0.194 18.464 19.000 -0.571 0.000 0.805 75 A HN 0.324 nan 8.150 nan 0.000 0.449 76 E N -0.323 119.656 120.200 -0.368 0.000 2.358 76 E HA -0.052 4.292 4.350 -0.010 0.000 0.195 76 E C 1.871 178.389 176.600 -0.136 0.000 1.010 76 E CA 1.418 57.678 56.400 -0.234 0.000 0.856 76 E CB -0.023 29.567 29.700 -0.183 0.000 0.795 76 E HN 0.683 nan 8.360 nan 0.000 0.504 77 V N -4.117 115.716 119.914 -0.134 0.000 3.570 77 V HA 0.233 4.347 4.120 -0.010 0.000 0.257 77 V C 0.668 176.881 176.094 0.199 0.000 1.272 77 V CA -0.425 61.866 62.300 -0.015 0.000 1.079 77 V CB -0.087 31.685 31.823 -0.084 0.000 0.829 77 V HN -0.056 nan 8.190 nan 0.000 0.454 78 W N 2.498 123.836 121.300 0.062 0.000 2.283 78 W HA 0.611 5.268 4.660 -0.005 0.000 0.341 78 W C -2.271 174.397 176.519 0.248 0.000 1.206 78 W CA -2.682 54.749 57.345 0.142 0.000 1.294 78 W CB -0.023 29.539 29.460 0.169 0.000 1.154 78 W HN 0.064 nan 8.180 nan 0.000 0.613 79 P HA -0.002 nan 4.420 nan 0.000 0.275 79 P C -0.307 177.144 177.300 0.252 0.000 1.228 79 P CA -0.231 63.045 63.100 0.294 0.000 0.786 79 P CB 0.829 32.610 31.700 0.136 0.000 0.927 80 N N 2.098 120.853 118.700 0.092 0.000 2.483 80 N HA 0.114 4.848 4.740 -0.010 0.000 0.264 80 N C -0.465 174.943 175.510 -0.169 0.000 1.197 80 N CA -0.294 52.561 53.050 -0.325 0.000 0.927 80 N CB 0.260 38.598 38.487 -0.247 0.000 1.065 80 N HN 0.422 nan 8.380 nan 0.000 0.461 81 I N 3.649 124.111 120.570 -0.180 0.000 2.355 81 I HA 0.150 4.314 4.170 -0.010 0.000 0.288 81 I C 0.965 177.029 176.117 -0.089 0.000 0.999 81 I CA -0.343 60.901 61.300 -0.094 0.000 1.163 81 I CB 1.273 39.234 38.000 -0.066 0.000 1.316 81 I HN 0.662 nan 8.210 nan 0.000 0.454 82 T N 1.877 116.387 114.554 -0.074 0.000 3.001 82 T HA 0.352 4.696 4.350 -0.010 0.000 0.251 82 T C 0.421 175.085 174.700 -0.060 0.000 1.040 82 T CA -0.098 61.967 62.100 -0.059 0.000 0.985 82 T CB 0.106 68.945 68.868 -0.048 0.000 1.011 82 T HN 0.569 nan 8.240 nan 0.000 0.509 83 E N 1.234 121.396 120.200 -0.063 0.000 2.238 83 E HA 0.372 4.716 4.350 -0.010 0.000 0.267 83 E C -0.887 175.669 176.600 -0.074 0.000 0.887 83 E CA -0.911 55.452 56.400 -0.062 0.000 0.769 83 E CB 2.408 32.080 29.700 -0.047 0.000 1.187 83 E HN 0.144 nan 8.360 nan 0.000 0.416 84 K N 2.881 123.234 120.400 -0.077 0.000 2.380 84 K HA 0.035 4.348 4.320 -0.010 0.000 0.267 84 K C -0.247 176.317 176.600 -0.059 0.000 0.990 84 K CA 0.350 56.589 56.287 -0.080 0.000 0.946 84 K CB 0.565 33.022 32.500 -0.072 0.000 0.937 84 K HN 0.539 nan 8.250 nan 0.000 0.491 85 K N 1.690 122.059 120.400 -0.053 0.000 2.399 85 K HA 0.276 4.590 4.320 -0.010 0.000 0.260 85 K C -1.033 175.551 176.600 -0.027 0.000 1.049 85 K CA -0.928 55.335 56.287 -0.040 0.000 0.890 85 K CB 0.616 33.088 32.500 -0.046 0.000 1.430 85 K HN 0.387 nan 8.250 nan 0.000 0.459 86 D N 2.098 122.485 120.400 -0.021 0.000 2.399 86 D HA 0.202 4.836 4.640 -0.010 0.000 0.241 86 D C -2.063 174.229 176.300 -0.013 0.000 1.133 86 D CA -0.772 53.223 54.000 -0.008 0.000 0.890 86 D CB 0.605 41.400 40.800 -0.008 0.000 1.201 86 D HN 0.227 nan 8.370 nan 0.000 0.432 87 P HA -0.000 nan 4.420 nan 0.000 0.269 87 P C 0.035 177.287 177.300 -0.079 0.000 1.211 87 P CA -0.078 62.992 63.100 -0.050 0.000 0.781 87 P CB 0.555 32.251 31.700 -0.007 0.000 0.877 88 L N 3.402 124.547 121.223 -0.130 0.000 2.467 88 L HA 0.041 4.374 4.340 -0.010 0.000 0.270 88 L C -1.076 175.762 176.870 -0.054 0.000 1.205 88 L CA -1.133 53.653 54.840 -0.089 0.000 0.828 88 L CB -0.086 41.908 42.059 -0.108 0.000 1.101 88 L HN 0.395 nan 8.230 nan 0.000 0.479 89 P HA -0.142 nan 4.420 nan 0.000 0.216 89 P C 0.113 177.429 177.300 0.026 0.000 1.153 89 P CA 1.243 64.347 63.100 0.006 0.000 0.858 89 P CB 0.188 31.895 31.700 0.012 0.000 0.789 90 D N -1.874 118.562 120.400 0.060 0.000 2.491 90 D HA 0.244 4.878 4.640 -0.010 0.000 0.228 90 D C 1.464 177.849 176.300 0.143 0.000 1.183 90 D CA -0.069 53.993 54.000 0.104 0.000 0.827 90 D CB -0.426 40.477 40.800 0.171 0.000 0.989 90 D HN -0.004 nan 8.370 nan 0.000 0.494 91 A N 0.822 123.663 122.820 0.035 0.000 1.917 91 A HA -0.252 4.062 4.320 -0.010 0.000 0.219 91 A C 1.865 179.469 177.584 0.033 0.000 1.182 91 A CA 1.487 53.486 52.037 -0.064 0.000 0.633 91 A CB -0.179 18.600 19.000 -0.367 0.000 0.819 91 A HN 0.207 nan 8.150 nan 0.000 0.448 92 E N 0.517 120.767 120.200 0.083 0.000 2.285 92 E HA -0.061 4.283 4.350 -0.010 0.000 0.194 92 E C 1.043 177.677 176.600 0.057 0.000 0.997 92 E CA 0.953 57.428 56.400 0.126 0.000 0.845 92 E CB -0.346 29.427 29.700 0.121 0.000 0.782 92 E HN 0.533 nan 8.360 nan 0.000 0.491 93 D N 0.196 120.592 120.400 -0.006 0.000 2.144 93 D HA -0.134 4.500 4.640 -0.010 0.000 0.199 93 D C 0.853 177.008 176.300 -0.242 0.000 0.984 93 D CA 0.900 54.803 54.000 -0.162 0.000 0.834 93 D CB -0.277 40.356 40.800 -0.278 0.000 0.955 93 D HN 0.374 nan 8.370 nan 0.000 0.465 94 W N 1.050 122.334 121.300 -0.026 0.000 3.139 94 W HA 0.063 4.718 4.660 -0.008 0.000 0.260 94 W C 0.541 177.065 176.519 0.009 0.000 1.312 94 W CA -0.558 56.770 57.345 -0.029 0.000 1.606 94 W CB 0.291 29.711 29.460 -0.066 0.000 1.118 94 W HN -0.226 nan 8.180 nan 0.000 0.675 95 D N 0.250 120.773 120.400 0.205 0.000 2.338 95 D HA 0.229 4.863 4.640 -0.010 0.000 0.255 95 D C 1.247 177.634 176.300 0.145 0.000 1.237 95 D CA 1.402 55.520 54.000 0.198 0.000 0.883 95 D CB 0.754 41.692 40.800 0.230 0.000 1.087 95 D HN 0.293 nan 8.370 nan 0.000 0.485 96 G N 2.710 111.599 108.800 0.147 0.000 2.176 96 G HA2 -0.230 3.724 3.960 -0.010 0.000 0.232 96 G HA3 -0.230 3.724 3.960 -0.010 0.000 0.232 96 G C 0.382 175.349 174.900 0.110 0.000 0.986 96 G CA 0.107 45.275 45.100 0.113 0.000 0.643 96 G HN 0.557 nan 8.290 nan 0.000 0.522 97 V N 2.164 122.164 119.914 0.144 0.000 2.555 97 V HA 0.470 4.584 4.120 -0.010 0.000 0.286 97 V C 0.903 177.101 176.094 0.173 0.000 1.044 97 V CA 0.589 62.980 62.300 0.152 0.000 1.026 97 V CB 1.288 33.247 31.823 0.226 0.000 0.981 97 V HN 0.735 nan 8.190 nan 0.000 0.480 98 K N 3.174 123.660 120.400 0.143 0.000 2.090 98 K HA 0.731 5.045 4.320 -0.010 0.000 0.249 98 K C 0.705 177.399 176.600 0.158 0.000 0.995 98 K CA 0.171 56.538 56.287 0.134 0.000 0.914 98 K CB 0.945 33.504 32.500 0.098 0.000 1.057 98 K HN 1.013 nan 8.250 nan 0.000 0.462 99 G N 0.921 109.806 108.800 0.143 0.000 2.198 99 G HA2 -0.300 3.654 3.960 -0.010 0.000 0.257 99 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.257 99 G C 0.206 175.205 174.900 0.165 0.000 1.042 99 G CA 0.541 45.722 45.100 0.135 0.000 0.791 99 G HN 0.655 nan 8.290 nan 0.000 0.502 100 K N -0.872 119.645 120.400 0.195 0.000 2.525 100 K HA 0.220 4.534 4.320 -0.010 0.000 0.192 100 K C 2.296 178.973 176.600 0.128 0.000 1.029 100 K CA 0.433 56.862 56.287 0.238 0.000 1.029 100 K CB 0.045 32.645 32.500 0.167 0.000 0.814 100 K HN 0.368 nan 8.250 nan 0.000 0.503 101 L N 2.137 123.419 121.223 0.098 0.000 2.265 101 L HA -0.193 4.141 4.340 -0.010 0.000 0.215 101 L C 2.162 178.990 176.870 -0.070 0.000 1.117 101 L CA 1.636 56.489 54.840 0.020 0.000 0.782 101 L CB -0.355 41.719 42.059 0.025 0.000 0.914 101 L HN 0.227 nan 8.230 nan 0.000 0.441 102 Q N -2.362 117.369 119.800 -0.115 0.000 2.437 102 Q HA -0.176 4.157 4.340 -0.010 0.000 0.210 102 Q C 0.796 176.594 176.000 -0.336 0.000 0.972 102 Q CA 1.682 57.348 55.803 -0.228 0.000 0.903 102 Q CB -0.477 28.092 28.738 -0.282 0.000 0.967 102 Q HN 0.607 nan 8.270 nan 0.000 0.486 103 H N -0.252 118.771 119.070 -0.079 0.000 2.594 103 H HA 0.249 4.799 4.556 -0.010 0.000 0.279 103 H C -0.406 174.854 175.328 -0.115 0.000 1.042 103 H CA -0.674 55.300 56.048 -0.123 0.000 1.177 103 H CB 0.586 30.198 29.762 -0.251 0.000 1.524 103 H HN 0.121 nan 8.280 nan 0.000 0.537 104 L N 2.105 123.316 121.223 -0.019 0.000 2.453 104 L HA 0.106 4.440 4.340 -0.010 0.000 0.272 104 L C -0.135 176.767 176.870 0.053 0.000 1.182 104 L CA 0.244 55.081 54.840 -0.005 0.000 0.858 104 L CB 0.574 42.597 42.059 -0.059 0.000 1.120 104 L HN 0.160 nan 8.230 nan 0.000 0.474 105 E N 4.724 124.993 120.200 0.115 0.000 2.183 105 E HA 0.407 4.751 4.350 -0.010 0.000 0.271 105 E C -0.778 175.984 176.600 0.270 0.000 0.919 105 E CA -0.875 55.602 56.400 0.127 0.000 0.781 105 E CB 1.916 31.656 29.700 0.068 0.000 1.140 105 E HN 0.568 nan 8.360 nan 0.000 0.402 106 R N 0.000 120.657 120.500 0.262 0.000 2.786 106 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 106 R CA 0.000 56.355 56.100 0.425 0.000 0.921 106 R CB 0.000 30.442 30.300 0.237 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535