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 3n7p_1_J DATA FIRST_RESID 32 DATA SEQUENCE IQLGVTRNKI XTAQYEcYQK IXQDPIQQAE GVYcNRTWDG WLcWNDVAAG DATA SEQUENCE TESXQLcPDY FQDFDPSEKV TKIcDQDGNW FRHPASNRTW TNYTQcN 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 32 I HA 0.000 nan 4.170 nan 0.000 0.288 32 I C 0.000 176.114 176.117 -0.004 0.000 1.063 32 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 32 I CB 0.000 nan 38.000 nan 0.000 1.214 33 Q N 0.844 120.642 119.800 -0.002 0.000 2.369 33 Q HA 0.470 4.809 4.340 -0.001 0.000 0.206 33 Q C 2.362 178.357 176.000 -0.007 0.000 0.963 33 Q CA 2.544 58.344 55.803 -0.006 0.000 0.894 33 Q CB -1.384 nan 28.738 nan 0.000 0.965 33 Q HN 2.366 nan 8.270 nan 0.000 0.475 34 L N -0.190 121.033 121.223 -0.000 0.000 2.362 34 L HA 0.287 4.627 4.340 -0.001 0.000 0.219 34 L C 2.677 179.540 176.870 -0.011 0.000 1.134 34 L CA 2.088 56.930 54.840 0.003 0.000 0.807 34 L CB -1.697 40.370 42.059 0.013 0.000 0.927 34 L HN 0.582 nan 8.230 nan 0.000 0.447 35 G N -0.557 108.234 108.800 -0.015 0.000 2.434 35 G HA2 0.002 3.961 3.960 -0.001 0.000 0.214 35 G HA3 0.002 3.961 3.960 -0.001 0.000 0.214 35 G C 1.728 176.607 174.900 -0.036 0.000 1.202 35 G CA 2.010 47.096 45.100 -0.022 0.000 0.788 35 G HN 0.990 nan 8.290 nan 0.000 0.539 36 V N 0.637 120.529 119.914 -0.037 0.000 2.324 36 V HA -0.200 3.920 4.120 -0.001 0.000 0.250 36 V C 2.854 178.904 176.094 -0.074 0.000 1.060 36 V CA 3.471 65.742 62.300 -0.047 0.000 1.042 36 V CB -1.230 30.568 31.823 -0.040 0.000 0.650 36 V HN 0.336 nan 8.190 nan 0.000 0.450 37 T N -0.575 113.926 114.554 -0.089 0.000 2.622 37 T HA -0.217 4.133 4.350 -0.001 0.000 0.266 37 T C 2.166 176.754 174.700 -0.186 0.000 1.047 37 T CA 1.860 63.864 62.100 -0.159 0.000 1.159 37 T CB -0.279 68.505 68.868 -0.141 0.000 0.863 37 T HN 0.679 nan 8.240 nan 0.000 0.422 38 R N 1.040 121.480 120.500 -0.101 0.000 2.117 38 R HA -0.072 4.268 4.340 -0.001 0.000 0.243 38 R C 2.397 178.645 176.300 -0.087 0.000 1.143 38 R CA 1.404 57.461 56.100 -0.072 0.000 0.968 38 R CB -0.287 29.998 30.300 -0.025 0.000 0.863 38 R HN 0.418 nan 8.270 nan 0.000 0.444 39 N N 0.563 119.213 118.700 -0.083 0.000 2.250 39 N HA -0.096 4.643 4.740 -0.001 0.000 0.181 39 N C 1.453 176.910 175.510 -0.089 0.000 1.017 39 N CA 0.940 53.946 53.050 -0.074 0.000 0.866 39 N CB 0.023 38.475 38.487 -0.058 0.000 0.985 39 N HN 0.258 nan 8.380 nan 0.000 0.429 40 K N 0.703 121.030 120.400 -0.122 0.000 2.057 40 K HA -0.090 4.230 4.320 -0.001 0.000 0.207 40 K C 1.328 177.812 176.600 -0.193 0.000 1.049 40 K CA 0.516 56.738 56.287 -0.108 0.000 0.931 40 K CB -0.137 32.316 32.500 -0.080 0.000 0.714 40 K HN 0.206 nan 8.250 nan 0.000 0.440 44 A N 1.373 124.192 122.820 -0.001 0.000 1.930 44 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 44 A C 2.097 179.431 177.584 -0.417 0.000 1.175 44 A CA 2.170 54.217 52.037 0.016 0.000 0.627 44 A CB -0.590 18.614 19.000 0.340 0.000 0.815 44 A HN 0.538 nan 8.150 nan 0.000 0.443 45 Q N -1.761 117.625 119.800 -0.691 0.000 2.020 45 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 45 Q C 1.991 177.647 176.000 -0.574 0.000 0.982 45 Q CA 2.008 57.042 55.803 -1.281 0.000 0.838 45 Q CB -0.379 27.931 28.738 -0.714 0.000 0.899 45 Q HN 0.738 nan 8.270 nan 0.000 0.423 46 Y N 1.443 121.567 120.300 -0.294 0.000 2.081 46 Y HA -0.280 4.270 4.550 -0.000 0.000 0.280 46 Y C 1.899 177.729 175.900 -0.118 0.000 1.163 46 Y CA 2.376 60.401 58.100 -0.124 0.000 1.135 46 Y CB -0.126 38.283 38.460 -0.086 0.000 0.970 46 Y HN 0.227 nan 8.280 nan 0.000 0.498 47 E N -0.986 119.188 120.200 -0.044 0.000 2.110 47 E HA -0.270 4.080 4.350 -0.001 0.000 0.193 47 E C 2.437 178.936 176.600 -0.169 0.000 0.988 47 E CA 1.153 57.499 56.400 -0.090 0.000 0.804 47 E CB -0.513 29.191 29.700 0.007 0.000 0.745 47 E HN 0.586 nan 8.360 nan 0.000 0.458 48 c N 0.257 118.697 118.600 -0.266 0.000 2.442 48 c HA -0.182 4.388 4.570 -0.001 0.000 0.279 48 c C 2.457 176.382 174.090 -0.276 0.000 1.237 48 c CA 0.840 56.999 56.329 -0.284 0.000 1.722 48 c CB -1.103 41.154 42.510 -0.421 0.000 2.056 48 c HN 0.479 nan 8.230 nan 0.000 0.469 49 Y N 0.580 120.750 120.300 -0.216 0.000 2.333 49 Y HA -0.179 4.371 4.550 -0.001 0.000 0.290 49 Y C 2.894 178.686 175.900 -0.180 0.000 1.144 49 Y CA 1.567 59.567 58.100 -0.166 0.000 1.228 49 Y CB -0.320 38.026 38.460 -0.190 0.000 0.985 49 Y HN 0.447 nan 8.280 nan 0.000 0.542 50 Q N 0.455 120.165 119.800 -0.150 0.000 2.079 50 Q HA -0.188 4.152 4.340 -0.001 0.000 0.200 50 Q C 2.160 178.114 176.000 -0.077 0.000 0.974 50 Q CA 1.141 56.839 55.803 -0.176 0.000 0.840 50 Q CB -0.236 28.328 28.738 -0.291 0.000 0.898 50 Q HN 0.467 nan 8.270 nan 0.000 0.430 51 K N 0.415 120.778 120.400 -0.062 0.000 2.026 51 K HA -0.051 4.269 4.320 -0.001 0.000 0.208 51 K C 1.305 177.915 176.600 0.017 0.000 1.048 51 K CA 0.326 56.601 56.287 -0.020 0.000 0.929 51 K CB -0.089 32.400 32.500 -0.019 0.000 0.713 51 K HN 0.092 nan 8.250 nan 0.000 0.439 55 D N 3.456 123.867 120.400 0.020 0.000 2.423 55 D HA 0.131 4.771 4.640 -0.001 0.000 0.238 55 D C -2.195 174.120 176.300 0.026 0.000 1.142 55 D CA -0.487 53.526 54.000 0.022 0.000 0.884 55 D CB 0.247 41.064 40.800 0.028 0.000 1.199 55 D HN 0.007 nan 8.370 nan 0.000 0.438 56 P HA 0.107 nan 4.420 nan 0.000 0.272 56 P C 1.166 178.481 177.300 0.024 0.000 1.223 56 P CA -0.389 62.722 63.100 0.019 0.000 0.784 56 P CB 0.393 32.098 31.700 0.009 0.000 0.923 57 I N 0.038 120.630 120.570 0.036 0.000 2.502 57 I HA -0.036 4.133 4.170 -0.001 0.000 0.258 57 I C 1.336 177.474 176.117 0.035 0.000 1.172 57 I CA 2.070 63.404 61.300 0.057 0.000 1.430 57 I CB -2.351 35.688 38.000 0.065 0.000 1.086 57 I HN 0.651 nan 8.210 nan 0.000 0.440 58 Q N -1.656 118.143 119.800 -0.003 0.000 2.447 58 Q HA 0.165 4.505 4.340 -0.001 0.000 0.316 58 Q C 0.418 176.401 176.000 -0.029 0.000 1.448 58 Q CA 1.730 57.503 55.803 -0.051 0.000 0.804 58 Q CB -3.041 nan 28.738 nan 0.000 1.107 58 Q HN 2.698 nan 8.270 nan 0.000 0.373 59 Q N -0.957 118.846 119.800 0.006 0.000 2.388 59 Q HA 0.695 5.035 4.340 -0.001 0.000 0.246 59 Q C 0.523 176.533 176.000 0.017 0.000 1.246 59 Q CA 0.935 56.755 55.803 0.027 0.000 0.895 59 Q CB -0.126 nan 28.738 nan 0.000 1.510 59 Q HN 2.512 nan 8.270 nan 0.000 0.503 60 A N 1.426 124.262 122.820 0.026 0.000 2.500 60 A HA 0.687 5.007 4.320 -0.001 0.000 0.288 60 A C -0.012 177.608 177.584 0.059 0.000 1.045 60 A CA -0.027 52.023 52.037 0.021 0.000 0.830 60 A CB 0.279 19.272 19.000 -0.012 0.000 1.337 60 A HN 1.494 nan 8.150 nan 0.000 0.400 61 E N 0.604 120.838 120.200 0.057 0.000 2.568 61 E HA 0.463 4.813 4.350 -0.001 0.000 0.262 61 E C 0.899 177.547 176.600 0.080 0.000 0.961 61 E CA 0.896 57.335 56.400 0.066 0.000 0.945 61 E CB 0.389 30.112 29.700 0.039 0.000 0.924 61 E HN 2.682 nan 8.360 nan 0.000 0.467 62 G N -0.812 108.048 108.800 0.101 0.000 2.337 62 G HA2 0.383 4.343 3.960 -0.001 0.000 0.310 62 G HA3 0.383 4.343 3.960 -0.001 0.000 0.310 62 G C -0.940 174.047 174.900 0.144 0.000 1.534 62 G CA -0.287 44.877 45.100 0.108 0.000 0.982 62 G HN 1.197 nan 8.290 nan 0.000 0.672 63 V N 1.694 121.658 119.914 0.083 0.000 2.406 63 V HA 0.721 4.840 4.120 -0.001 0.000 0.272 63 V C -0.050 176.092 176.094 0.080 0.000 1.043 63 V CA -0.071 62.235 62.300 0.011 0.000 0.915 63 V CB -0.002 31.802 31.823 -0.032 0.000 0.988 63 V HN 1.200 nan 8.190 nan 0.000 0.466 64 Y N 2.418 122.660 120.300 -0.096 0.000 2.609 64 Y HA 0.716 5.266 4.550 -0.000 0.000 0.336 64 Y C -0.567 175.199 175.900 -0.224 0.000 1.129 64 Y CA -1.421 56.592 58.100 -0.146 0.000 1.040 64 Y CB 0.756 39.158 38.460 -0.096 0.000 1.310 64 Y HN 0.408 nan 8.280 nan 0.000 0.460 65 c N 3.242 121.701 118.600 -0.234 0.000 2.452 65 c HA 0.359 4.929 4.570 -0.001 0.000 0.379 65 c C 0.006 174.002 174.090 -0.155 0.000 1.275 65 c CA -0.532 55.444 56.329 -0.589 0.000 2.056 65 c CB -0.390 41.138 42.510 -1.636 0.000 2.506 65 c HN 0.733 nan 8.230 nan 0.000 0.560 66 N N 2.301 120.995 118.700 -0.010 0.000 2.525 66 N HA 0.151 4.890 4.740 -0.001 0.000 0.271 66 N C 0.040 175.859 175.510 0.515 0.000 1.194 66 N CA -0.186 53.034 53.050 0.284 0.000 0.964 66 N CB 0.594 39.205 38.487 0.205 0.000 1.126 66 N HN 0.649 nan 8.380 nan 0.000 0.452 67 R N -0.327 120.435 120.500 0.437 0.000 2.523 67 R HA 0.071 4.411 4.340 -0.001 0.000 0.281 67 R C 0.113 176.659 176.300 0.411 0.000 0.969 67 R CA 0.047 56.398 56.100 0.419 0.000 1.093 67 R CB -0.658 29.809 30.300 0.279 0.000 0.917 67 R HN 0.616 nan 8.270 nan 0.000 0.408 68 T N -0.309 114.485 114.554 0.400 0.000 2.816 68 T HA 0.380 4.729 4.350 -0.001 0.000 0.299 68 T C -1.369 173.501 174.700 0.284 0.000 1.230 68 T CA -1.064 61.219 62.100 0.304 0.000 1.007 68 T CB 1.860 70.853 68.868 0.207 0.000 1.289 68 T HN 0.802 nan 8.240 nan 0.000 0.508 69 W N 3.618 124.916 121.300 -0.003 0.000 2.361 69 W HA 0.344 5.003 4.660 -0.001 0.000 0.314 69 W C -0.550 175.996 176.519 0.045 0.000 1.041 69 W CA -0.756 56.548 57.345 -0.068 0.000 1.241 69 W CB 1.638 30.879 29.460 -0.366 0.000 1.279 69 W HN 1.001 nan 8.180 nan 0.000 0.436 70 D N 2.877 123.027 120.400 -0.416 0.000 2.339 70 D HA 0.160 4.800 4.640 -0.001 0.000 0.217 70 D C 1.538 177.421 176.300 -0.694 0.000 1.050 70 D CA 0.696 54.453 54.000 -0.404 0.000 0.856 70 D CB 0.272 40.987 40.800 -0.143 0.000 0.922 70 D HN 0.724 nan 8.370 nan 0.000 0.518 71 G N -0.600 107.327 108.800 -1.455 0.000 2.254 71 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.225 71 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.225 71 G C 0.617 175.051 174.900 -0.776 0.000 1.003 71 G CA 0.125 44.613 45.100 -1.020 0.000 0.622 71 G HN 0.210 nan 8.290 nan 0.000 0.507 72 W N 0.046 120.835 121.300 -0.851 0.000 3.231 72 W HA 0.657 5.317 4.660 -0.000 0.000 0.234 72 W C 0.788 177.245 176.519 -0.104 0.000 1.099 72 W CA 0.046 57.255 57.345 -0.226 0.000 1.467 72 W CB 0.225 29.660 29.460 -0.041 0.000 0.800 72 W HN 0.141 nan 8.180 nan 0.000 0.739 73 L N -0.348 120.797 121.223 -0.131 0.000 2.415 73 L HA 0.398 4.737 4.340 -0.001 0.000 0.256 73 L C -0.734 176.107 176.870 -0.049 0.000 1.010 73 L CA -0.669 54.179 54.840 0.014 0.000 0.826 73 L CB 2.682 44.683 42.059 -0.097 0.000 1.405 73 L HN -0.413 nan 8.230 nan 0.000 0.410 74 c N 1.026 119.614 118.600 -0.020 0.000 2.388 74 c HA 0.614 5.183 4.570 -0.001 0.000 0.362 74 c C -1.051 172.811 174.090 -0.379 0.000 1.266 74 c CA -0.435 55.898 56.329 0.007 0.000 2.028 74 c CB 0.059 42.605 42.510 0.061 0.000 2.440 74 c HN 0.649 nan 8.230 nan 0.000 0.547 75 W N 4.720 126.061 121.300 0.069 0.000 2.785 75 W HA 0.427 5.086 4.660 -0.000 0.000 0.333 75 W C -0.088 176.545 176.519 0.191 0.000 1.062 75 W CA -0.446 56.947 57.345 0.079 0.000 1.233 75 W CB 0.763 30.171 29.460 -0.087 0.000 1.413 75 W HN 0.639 nan 8.180 nan 0.000 0.489 76 N N 1.333 120.276 118.700 0.404 0.000 2.347 76 N HA 0.133 4.872 4.740 -0.001 0.000 0.253 76 N C -0.592 175.149 175.510 0.385 0.000 1.274 76 N CA -0.326 52.907 53.050 0.304 0.000 0.941 76 N CB 0.418 39.017 38.487 0.186 0.000 1.200 76 N HN 0.281 nan 8.380 nan 0.000 0.514 77 D N 0.274 120.821 120.400 0.246 0.000 2.424 77 D HA 0.176 4.815 4.640 -0.001 0.000 0.244 77 D C -0.311 176.051 176.300 0.104 0.000 1.134 77 D CA 0.142 54.263 54.000 0.201 0.000 0.881 77 D CB 0.531 41.348 40.800 0.029 0.000 1.191 77 D HN 0.190 nan 8.370 nan 0.000 0.445 78 V N -1.411 118.544 119.914 0.069 0.000 2.876 78 V HA 0.734 4.854 4.120 -0.001 0.000 0.312 78 V C 0.093 176.176 176.094 -0.018 0.000 1.085 78 V CA -1.481 60.824 62.300 0.008 0.000 0.945 78 V CB 1.499 33.344 31.823 0.037 0.000 1.017 78 V HN 0.598 nan 8.190 nan 0.000 0.428 79 A N 2.222 125.039 122.820 -0.004 0.000 2.531 79 A HA 0.649 4.968 4.320 -0.001 0.000 0.236 79 A C 0.914 178.480 177.584 -0.030 0.000 1.062 79 A CA 0.440 52.483 52.037 0.009 0.000 0.760 79 A CB -0.119 18.884 19.000 0.004 0.000 0.995 79 A HN 2.212 nan 8.150 nan 0.000 0.501 80 A N 1.651 124.455 122.820 -0.025 0.000 2.531 80 A HA 0.484 4.803 4.320 -0.001 0.000 0.236 80 A C 1.546 179.110 177.584 -0.033 0.000 1.062 80 A CA 0.676 52.681 52.037 -0.054 0.000 0.760 80 A CB -0.685 18.290 19.000 -0.043 0.000 0.995 80 A HN 2.808 nan 8.150 nan 0.000 0.501 81 G N 1.358 110.139 108.800 -0.031 0.000 2.246 81 G HA2 0.029 3.988 3.960 -0.001 0.000 0.273 81 G HA3 0.029 3.988 3.960 -0.001 0.000 0.273 81 G C 0.309 175.206 174.900 -0.005 0.000 1.055 81 G CA 1.169 46.264 45.100 -0.009 0.000 0.851 81 G HN 2.550 nan 8.290 nan 0.000 0.500 82 T N -3.354 111.195 114.554 -0.008 0.000 2.896 82 T HA 0.715 5.065 4.350 -0.001 0.000 0.297 82 T C -0.714 173.998 174.700 0.020 0.000 1.108 82 T CA -0.262 61.842 62.100 0.006 0.000 1.004 82 T CB 2.817 71.691 68.868 0.010 0.000 1.159 82 T HN 0.440 nan 8.240 nan 0.000 0.499 83 E N 1.265 121.482 120.200 0.027 0.000 2.151 83 E HA 0.547 4.897 4.350 -0.001 0.000 0.275 83 E C -0.496 176.148 176.600 0.073 0.000 0.936 83 E CA -0.646 55.772 56.400 0.029 0.000 0.777 83 E CB 1.367 31.065 29.700 -0.003 0.000 1.108 83 E HN 0.674 nan 8.360 nan 0.000 0.401 87 L N 1.082 122.247 121.223 -0.095 0.000 2.436 87 L HA 0.376 4.716 4.340 -0.001 0.000 0.265 87 L C -0.045 176.773 176.870 -0.085 0.000 1.168 87 L CA -0.664 54.128 54.840 -0.079 0.000 0.815 87 L CB 0.706 42.723 42.059 -0.070 0.000 1.109 87 L HN 0.684 nan 8.230 nan 0.000 0.462 88 c N 3.010 121.564 118.600 -0.076 0.000 2.642 88 c HA 0.149 4.719 4.570 -0.001 0.000 0.420 88 c C -1.565 172.480 174.090 -0.075 0.000 1.349 88 c CA -0.938 55.359 56.329 -0.052 0.000 1.821 88 c CB -0.615 41.816 42.510 -0.132 0.000 2.637 88 c HN 0.490 nan 8.230 nan 0.000 0.605 89 P HA 0.145 nan 4.420 nan 0.000 0.275 89 P C -0.248 176.784 177.300 -0.448 0.000 1.228 89 P CA 0.130 62.916 63.100 -0.523 0.000 0.786 89 P CB 0.611 31.573 31.700 -1.230 0.000 0.927 90 D N 0.934 121.077 120.400 -0.429 0.000 2.519 90 D HA -0.067 4.572 4.640 -0.001 0.000 0.238 90 D C 0.479 176.597 176.300 -0.304 0.000 1.192 90 D CA -0.117 53.736 54.000 -0.245 0.000 0.835 90 D CB -0.707 40.016 40.800 -0.129 0.000 0.975 90 D HN 0.189 nan 8.370 nan 0.000 0.490 91 Y N 0.095 120.017 120.300 -0.630 0.000 2.373 91 Y HA 0.157 4.706 4.550 -0.001 0.000 0.293 91 Y C 0.465 175.581 175.900 -1.306 0.000 1.129 91 Y CA -0.263 57.164 58.100 -1.122 0.000 1.226 91 Y CB -0.516 36.847 38.460 -1.830 0.000 1.000 91 Y HN -0.044 nan 8.280 nan 0.000 0.549 92 F N -0.687 119.059 119.950 -0.340 0.000 2.563 92 F HA 0.297 4.824 4.527 -0.001 0.000 0.316 92 F C 1.227 176.947 175.800 -0.133 0.000 1.076 92 F CA -1.465 56.336 58.000 -0.331 0.000 0.921 92 F CB 1.526 40.135 39.000 -0.652 0.000 1.209 92 F HN -0.273 nan 8.300 nan 0.000 0.462 93 Q N 0.320 120.180 119.800 0.099 0.000 2.226 93 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 93 Q C 0.814 176.883 176.000 0.115 0.000 0.975 93 Q CA 2.078 57.928 55.803 0.078 0.000 0.866 93 Q CB -0.339 28.431 28.738 0.054 0.000 0.915 93 Q HN 0.718 nan 8.270 nan 0.000 0.440 94 D N -0.939 119.560 120.400 0.165 0.000 2.339 94 D HA -0.030 4.610 4.640 -0.001 0.000 0.217 94 D C -0.591 175.911 176.300 0.337 0.000 1.050 94 D CA -0.213 53.905 54.000 0.198 0.000 0.856 94 D CB 0.009 40.905 40.800 0.160 0.000 0.922 94 D HN 0.101 nan 8.370 nan 0.000 0.518 95 F N 1.946 121.933 119.950 0.061 0.000 2.405 95 F HA 0.234 4.760 4.527 -0.001 0.000 0.355 95 F C 0.406 176.205 175.800 -0.002 0.000 1.121 95 F CA -1.788 56.234 58.000 0.037 0.000 1.112 95 F CB 1.243 40.266 39.000 0.038 0.000 1.126 95 F HN -0.257 nan 8.300 nan 0.000 0.481 96 D N 6.642 127.078 120.400 0.059 0.000 2.336 96 D HA 0.198 4.838 4.640 -0.001 0.000 0.249 96 D C -1.664 174.628 176.300 -0.012 0.000 1.213 96 D CA -2.266 51.743 54.000 0.015 0.000 0.870 96 D CB 1.339 42.131 40.800 -0.014 0.000 1.076 96 D HN 0.175 nan 8.370 nan 0.000 0.483 97 P HA -0.046 nan 4.420 nan 0.000 0.234 97 P C 0.948 178.225 177.300 -0.039 0.000 1.167 97 P CA 0.612 63.694 63.100 -0.030 0.000 0.763 97 P CB 0.149 31.829 31.700 -0.033 0.000 0.835 98 S N -0.829 114.852 115.700 -0.033 0.000 2.478 98 S HA 0.015 4.484 4.470 -0.001 0.000 0.222 98 S C 1.273 175.850 174.600 -0.039 0.000 1.008 98 S CA 0.347 58.528 58.200 -0.031 0.000 0.928 98 S CB -0.248 62.938 63.200 -0.022 0.000 0.781 98 S HN 0.016 nan 8.310 nan 0.000 0.518 99 E N 0.916 121.085 120.200 -0.053 0.000 2.369 99 E HA 0.524 4.874 4.350 -0.001 0.000 0.255 99 E C 0.046 176.602 176.600 -0.074 0.000 1.172 99 E CA -0.055 56.306 56.400 -0.066 0.000 0.932 99 E CB 0.859 30.507 29.700 -0.086 0.000 1.040 99 E HN 0.402 nan 8.360 nan 0.000 0.454 100 K N 0.272 120.629 120.400 -0.072 0.000 2.203 100 K HA 0.562 4.882 4.320 -0.001 0.000 0.251 100 K C -0.529 176.016 176.600 -0.091 0.000 0.944 100 K CA -0.734 55.513 56.287 -0.066 0.000 0.829 100 K CB 1.283 33.760 32.500 -0.039 0.000 1.125 100 K HN 0.250 nan 8.250 nan 0.000 0.430 101 V N 2.047 121.910 119.914 -0.085 0.000 2.459 101 V HA 0.700 4.820 4.120 -0.001 0.000 0.295 101 V C 0.489 176.579 176.094 -0.007 0.000 1.029 101 V CA -0.329 61.880 62.300 -0.151 0.000 0.874 101 V CB 1.544 33.221 31.823 -0.243 0.000 0.985 101 V HN 1.078 nan 8.190 nan 0.000 0.438 102 T N 1.792 116.268 114.554 -0.130 0.000 2.887 102 T HA 0.718 5.067 4.350 -0.001 0.000 0.288 102 T C -0.880 173.601 174.700 -0.365 0.000 1.021 102 T CA -0.842 61.182 62.100 -0.127 0.000 1.000 102 T CB 1.955 70.762 68.868 -0.102 0.000 1.034 102 T HN 0.636 nan 8.240 nan 0.000 0.467 103 K N 2.793 122.911 120.400 -0.470 0.000 2.541 103 K HA 0.571 4.891 4.320 -0.001 0.000 0.250 103 K C -1.431 175.066 176.600 -0.171 0.000 0.950 103 K CA -0.854 55.050 56.287 -0.640 0.000 0.805 103 K CB 1.292 32.809 32.500 -1.637 0.000 1.166 103 K HN 0.601 nan 8.250 nan 0.000 0.430 104 I N 3.114 123.661 120.570 -0.039 0.000 2.396 104 I HA 0.204 4.374 4.170 -0.001 0.000 0.292 104 I C -0.258 176.034 176.117 0.291 0.000 0.999 104 I CA -0.354 60.993 61.300 0.079 0.000 1.310 104 I CB 1.451 39.408 38.000 -0.072 0.000 1.404 104 I HN 0.575 nan 8.210 nan 0.000 0.496 105 c N 7.506 126.181 118.600 0.125 0.000 2.271 105 c HA 0.505 5.075 4.570 -0.001 0.000 0.323 105 c C 0.057 174.134 174.090 -0.022 0.000 1.245 105 c CA -0.832 55.455 56.329 -0.069 0.000 1.548 105 c CB -0.858 41.429 42.510 -0.371 0.000 2.214 105 c HN 0.889 nan 8.230 nan 0.000 0.477 106 D N 3.844 124.255 120.400 0.019 0.000 2.369 106 D HA -0.015 4.624 4.640 -0.001 0.000 0.241 106 D C 1.203 177.490 176.300 -0.021 0.000 1.271 106 D CA 0.011 54.029 54.000 0.031 0.000 0.942 106 D CB 0.554 41.390 40.800 0.060 0.000 1.129 106 D HN 0.781 nan 8.370 nan 0.000 0.476 107 Q N -0.413 119.382 119.800 -0.008 0.000 2.291 107 Q HA -0.166 4.174 4.340 -0.001 0.000 0.205 107 Q C 0.209 176.189 176.000 -0.034 0.000 0.970 107 Q CA 1.223 57.015 55.803 -0.018 0.000 0.876 107 Q CB -0.164 28.570 28.738 -0.007 0.000 0.935 107 Q HN 0.429 nan 8.270 nan 0.000 0.455 108 D N 0.532 120.908 120.400 -0.040 0.000 2.349 108 D HA 0.091 4.730 4.640 -0.001 0.000 0.215 108 D C 0.758 177.004 176.300 -0.089 0.000 1.016 108 D CA 1.004 54.972 54.000 -0.053 0.000 0.870 108 D CB 0.538 41.312 40.800 -0.042 0.000 0.917 108 D HN 0.541 nan 8.370 nan 0.000 0.524 109 G N 1.342 110.072 108.800 -0.116 0.000 2.149 109 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.235 109 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.235 109 G C -0.092 174.667 174.900 -0.235 0.000 1.018 109 G CA -0.419 44.566 45.100 -0.192 0.000 0.728 109 G HN 0.179 nan 8.290 nan 0.000 0.508 110 N N -0.356 118.246 118.700 -0.164 0.000 2.342 110 N HA 0.440 5.180 4.740 -0.001 0.000 0.293 110 N C 0.090 175.581 175.510 -0.031 0.000 1.026 110 N CA -0.510 52.480 53.050 -0.099 0.000 0.857 110 N CB 0.931 39.405 38.487 -0.022 0.000 1.256 110 N HN 0.313 nan 8.380 nan 0.000 0.484 111 W N 1.404 122.719 121.300 0.025 0.000 2.193 111 W HA 0.086 4.746 4.660 -0.001 0.000 0.338 111 W C 1.053 177.624 176.519 0.087 0.000 1.310 111 W CA -0.560 56.809 57.345 0.040 0.000 1.243 111 W CB 0.254 29.719 29.460 0.008 0.000 1.165 111 W HN 0.383 nan 8.180 nan 0.000 0.566 112 F N 4.183 124.305 119.950 0.287 0.000 2.607 112 F HA 0.109 4.636 4.527 -0.000 0.000 0.374 112 F C 0.472 176.386 175.800 0.191 0.000 1.104 112 F CA 0.104 58.213 58.000 0.181 0.000 1.296 112 F CB 0.380 39.481 39.000 0.169 0.000 1.085 112 F HN 0.250 nan 8.300 nan 0.000 0.584 113 R N 4.342 124.519 120.500 -0.540 0.000 2.494 113 R HA 0.183 4.523 4.340 -0.001 0.000 0.305 113 R C -1.089 174.766 176.300 -0.743 0.000 0.959 113 R CA -1.144 54.733 56.100 -0.371 0.000 0.864 113 R CB 1.231 31.416 30.300 -0.192 0.000 1.159 113 R HN 0.731 nan 8.270 nan 0.000 0.446 114 H N 4.508 123.350 119.070 -0.380 0.000 2.964 114 H HA 0.009 4.564 4.556 -0.001 0.000 0.328 114 H C -1.216 173.911 175.328 -0.335 0.000 1.030 114 H CA -0.806 55.001 56.048 -0.401 0.000 1.445 114 H CB 1.102 30.640 29.762 -0.373 0.000 1.449 114 H HN 0.363 nan 8.280 nan 0.000 0.581 115 P HA -0.173 nan 4.420 nan 0.000 0.220 115 P C 0.691 177.976 177.300 -0.025 0.000 1.148 115 P CA 1.645 64.632 63.100 -0.189 0.000 0.803 115 P CB 0.182 31.756 31.700 -0.210 0.000 0.782 116 A N 0.537 123.460 122.820 0.171 0.000 1.903 116 A HA -0.040 4.280 4.320 -0.001 0.000 0.213 116 A C 2.325 179.924 177.584 0.025 0.000 1.185 116 A CA 1.815 53.912 52.037 0.100 0.000 0.628 116 A CB -0.951 18.112 19.000 0.106 0.000 0.830 116 A HN 0.369 nan 8.150 nan 0.000 0.446 117 S N -2.124 113.583 115.700 0.013 0.000 2.497 117 S HA 0.063 4.533 4.470 -0.001 0.000 0.218 117 S C 0.939 175.530 174.600 -0.015 0.000 1.023 117 S CA 0.716 58.896 58.200 -0.034 0.000 0.913 117 S CB -0.258 62.889 63.200 -0.088 0.000 0.800 117 S HN 0.625 nan 8.310 nan 0.000 0.505 118 N N 0.941 119.635 118.700 -0.010 0.000 2.909 118 N HA -0.207 4.532 4.740 -0.001 0.000 0.242 118 N C -0.023 175.485 175.510 -0.003 0.000 0.975 118 N CA 0.534 53.567 53.050 -0.028 0.000 0.921 118 N CB -0.962 37.507 38.487 -0.030 0.000 1.112 118 N HN 0.664 nan 8.380 nan 0.000 0.581 119 R N 1.076 121.594 120.500 0.030 0.000 2.543 119 R HA 0.156 4.496 4.340 -0.001 0.000 0.277 119 R C -0.314 176.055 176.300 0.115 0.000 1.074 119 R CA 0.279 56.417 56.100 0.063 0.000 1.076 119 R CB 0.536 30.879 30.300 0.072 0.000 0.993 119 R HN -0.022 nan 8.270 nan 0.000 0.459 120 T N 4.468 119.081 114.554 0.098 0.000 2.829 120 T HA -0.027 4.322 4.350 -0.001 0.000 0.293 120 T C -0.966 173.847 174.700 0.189 0.000 0.970 120 T CA 0.475 62.649 62.100 0.124 0.000 1.168 120 T CB 0.030 68.941 68.868 0.072 0.000 0.911 120 T HN 0.492 nan 8.240 nan 0.000 0.535 121 W N 3.203 124.555 121.300 0.087 0.000 2.656 121 W HA 0.481 5.141 4.660 -0.000 0.000 0.327 121 W C -0.610 175.977 176.519 0.113 0.000 1.041 121 W CA -0.532 56.904 57.345 0.152 0.000 1.229 121 W CB 1.407 31.059 29.460 0.319 0.000 1.397 121 W HN 0.465 nan 8.180 nan 0.000 0.479 122 T N 4.939 119.095 114.554 -0.664 0.000 2.855 122 T HA 0.168 4.518 4.350 -0.001 0.000 0.281 122 T C -0.597 173.323 174.700 -1.300 0.000 1.007 122 T CA -0.717 60.918 62.100 -0.776 0.000 1.009 122 T CB 1.082 69.664 68.868 -0.478 0.000 0.983 122 T HN 0.298 nan 8.240 nan 0.000 0.455 123 N N 1.765 119.866 118.700 -0.999 0.000 2.482 123 N HA 0.155 4.895 4.740 -0.001 0.000 0.242 123 N C -0.690 174.518 175.510 -0.503 0.000 1.100 123 N CA -0.109 52.482 53.050 -0.766 0.000 0.946 123 N CB 0.073 38.369 38.487 -0.318 0.000 1.227 123 N HN 0.610 nan 8.380 nan 0.000 0.508 124 Y N 0.773 120.947 120.300 -0.210 0.000 2.555 124 Y HA 0.112 4.662 4.550 -0.001 0.000 0.259 124 Y C 1.894 177.750 175.900 -0.074 0.000 1.179 124 Y CA -0.090 57.973 58.100 -0.061 0.000 1.230 124 Y CB 0.558 39.129 38.460 0.185 0.000 1.146 124 Y HN 0.392 nan 8.280 nan 0.000 0.526 125 T N -0.805 113.805 114.554 0.094 0.000 2.803 125 T HA -0.184 4.165 4.350 -0.001 0.000 0.269 125 T C 1.702 176.413 174.700 0.019 0.000 1.052 125 T CA 1.187 63.353 62.100 0.109 0.000 1.136 125 T CB -0.023 68.949 68.868 0.173 0.000 0.864 125 T HN 0.279 nan 8.240 nan 0.000 0.467 126 Q N 0.204 119.983 119.800 -0.035 0.000 2.435 126 Q HA 0.089 4.429 4.340 -0.001 0.000 0.207 126 Q C 2.489 178.410 176.000 -0.131 0.000 0.956 126 Q CA 0.410 56.175 55.803 -0.063 0.000 0.917 126 Q CB -0.780 27.924 28.738 -0.057 0.000 0.997 126 Q HN 0.620 nan 8.270 nan 0.000 0.497 127 c N 0.535 118.977 118.600 -0.263 0.000 2.450 127 c HA 0.020 4.590 4.570 -0.001 0.000 0.279 127 c C 0.895 174.803 174.090 -0.304 0.000 1.335 127 c CA -0.466 55.556 56.329 -0.511 0.000 1.749 127 c CB -0.964 40.699 42.510 -1.412 0.000 1.963 127 c HN 0.542 nan 8.230 nan 0.000 0.501 128 N N 0.000 118.618 118.700 -0.136 0.000 1.763 128 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 128 N CA 0.000 53.063 53.050 0.021 0.000 0.885 128 N CB 0.000 38.501 38.487 0.023 0.000 1.341 128 N HN 0.000 nan 8.380 nan 0.000 0.667