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 1ycq_1_A DATA FIRST_RESID 21 DATA SEQUENCE EKLVQPTPLL LSLLKSAGAQ KETFTMKEVI YHLGQYIMAK QLYDEKQQHI DATA SEQUENCE VHCSNDPLGE LFGVQEFSVK EPRRLYAMIS RNLVSANV 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.611 176.600 0.018 0.000 1.382 21 E CA 0.000 56.408 56.400 0.013 0.000 0.976 21 E CB 0.000 29.709 29.700 0.015 0.000 0.812 22 K N 0.792 121.202 120.400 0.017 0.000 2.319 22 K HA 0.276 4.596 4.320 0.000 0.000 0.265 22 K C -0.276 176.346 176.600 0.037 0.000 1.000 22 K CA 0.023 56.322 56.287 0.021 0.000 0.943 22 K CB 0.331 32.840 32.500 0.015 0.000 0.950 22 K HN 0.290 nan 8.250 nan 0.000 0.485 23 L N 2.301 123.546 121.223 0.037 0.000 2.343 23 L HA 0.412 4.752 4.340 0.000 0.000 0.275 23 L C -0.047 176.862 176.870 0.065 0.000 1.056 23 L CA -0.990 53.883 54.840 0.054 0.000 0.804 23 L CB 1.506 43.583 42.059 0.030 0.000 1.203 23 L HN 0.404 nan 8.230 nan 0.000 0.440 24 V N 0.560 120.536 119.914 0.104 0.000 2.823 24 V HA 0.503 4.623 4.120 0.000 0.000 0.312 24 V C -0.758 175.419 176.094 0.138 0.000 1.072 24 V CA -0.714 61.649 62.300 0.105 0.000 0.937 24 V CB 1.808 33.696 31.823 0.108 0.000 1.013 24 V HN 0.903 nan 8.190 nan 0.000 0.430 25 Q N 4.798 124.661 119.800 0.104 0.000 2.394 25 Q HA 0.504 4.844 4.340 0.000 0.000 0.259 25 Q C -2.658 173.404 176.000 0.103 0.000 1.021 25 Q CA -2.187 53.682 55.803 0.110 0.000 0.805 25 Q CB 2.350 31.127 28.738 0.065 0.000 1.226 25 Q HN 0.725 nan 8.270 nan 0.000 0.476 26 P HA -0.009 nan 4.420 nan 0.000 0.272 26 P C -0.170 177.164 177.300 0.056 0.000 1.230 26 P CA 0.006 63.153 63.100 0.079 0.000 0.788 26 P CB 0.741 32.478 31.700 0.062 0.000 0.949 27 T N -0.822 113.751 114.554 0.032 0.000 2.748 27 T HA 0.134 4.484 4.350 0.000 0.000 0.304 27 T C -1.696 173.011 174.700 0.011 0.000 1.041 27 T CA -1.266 60.847 62.100 0.020 0.000 1.033 27 T CB -0.823 68.054 68.868 0.014 0.000 0.995 27 T HN 0.211 nan 8.240 nan 0.000 0.536 28 P HA -0.097 nan 4.420 nan 0.000 0.216 28 P C 1.672 178.959 177.300 -0.020 0.000 1.153 28 P CA 0.439 63.539 63.100 -0.000 0.000 0.858 28 P CB -0.069 31.631 31.700 -0.000 0.000 0.789 29 L N -0.921 120.282 121.223 -0.033 0.000 2.005 29 L HA -0.112 4.228 4.340 0.000 0.000 0.207 29 L C 2.123 178.928 176.870 -0.108 0.000 1.072 29 L CA 1.762 56.563 54.840 -0.065 0.000 0.744 29 L CB -1.608 40.413 42.059 -0.063 0.000 0.895 29 L HN -0.127 nan 8.230 nan 0.000 0.433 30 L N -0.832 120.333 121.223 -0.097 0.000 2.083 30 L HA -0.197 4.143 4.340 0.000 0.000 0.209 30 L C 2.347 179.140 176.870 -0.129 0.000 1.083 30 L CA 1.707 56.465 54.840 -0.135 0.000 0.752 30 L CB -0.833 41.181 42.059 -0.076 0.000 0.899 30 L HN 0.362 nan 8.230 nan 0.000 0.433 31 L N -0.863 120.325 121.223 -0.059 0.000 2.046 31 L HA -0.232 4.108 4.340 0.000 0.000 0.208 31 L C 2.657 179.499 176.870 -0.047 0.000 1.077 31 L CA 1.841 56.670 54.840 -0.017 0.000 0.747 31 L CB -0.416 41.669 42.059 0.043 0.000 0.896 31 L HN 0.625 nan 8.230 nan 0.000 0.432 32 S N -0.435 115.229 115.700 -0.060 0.000 2.399 32 S HA -0.167 4.303 4.470 0.000 0.000 0.231 32 S C 1.893 176.434 174.600 -0.098 0.000 1.022 32 S CA 0.874 59.040 58.200 -0.057 0.000 0.983 32 S CB -0.531 62.642 63.200 -0.046 0.000 0.803 32 S HN 0.452 nan 8.310 nan 0.000 0.480 33 L N 0.610 121.710 121.223 -0.205 0.000 2.044 33 L HA 0.035 4.375 4.340 0.000 0.000 0.205 33 L C 2.695 179.431 176.870 -0.223 0.000 1.075 33 L CA 1.042 55.660 54.840 -0.370 0.000 0.747 33 L CB -0.779 40.826 42.059 -0.756 0.000 0.903 33 L HN 0.307 nan 8.230 nan 0.000 0.435 34 L N -0.222 120.874 121.223 -0.211 0.000 2.012 34 L HA -0.215 4.125 4.340 0.000 0.000 0.210 34 L C 2.826 179.614 176.870 -0.137 0.000 1.073 34 L CA 1.275 55.998 54.840 -0.195 0.000 0.748 34 L CB -0.695 41.152 42.059 -0.354 0.000 0.891 34 L HN 0.251 nan 8.230 nan 0.000 0.431 35 K N 0.323 120.680 120.400 -0.072 0.000 2.063 35 K HA -0.160 4.160 4.320 0.000 0.000 0.208 35 K C 2.322 178.926 176.600 0.008 0.000 1.048 35 K CA 1.859 58.135 56.287 -0.017 0.000 0.928 35 K CB -0.481 32.025 32.500 0.010 0.000 0.713 35 K HN 0.441 nan 8.250 nan 0.000 0.442 36 S N 0.481 116.198 115.700 0.028 0.000 2.474 36 S HA 0.000 4.470 4.470 0.000 0.000 0.235 36 S C 1.803 176.467 174.600 0.106 0.000 0.997 36 S CA 0.822 59.068 58.200 0.076 0.000 0.949 36 S CB 0.012 63.284 63.200 0.121 0.000 0.766 36 S HN 0.243 nan 8.310 nan 0.000 0.517 37 A N 0.192 123.077 122.820 0.109 0.000 2.337 37 A HA 0.633 4.953 4.320 0.000 0.000 0.227 37 A C 1.562 179.220 177.584 0.123 0.000 1.259 37 A CA 0.290 52.407 52.037 0.134 0.000 0.870 37 A CB -0.948 18.159 19.000 0.178 0.000 0.927 37 A HN 1.465 nan 8.150 nan 0.000 0.497 38 G N -1.872 106.971 108.800 0.072 0.000 2.179 38 G HA2 0.110 4.070 3.960 0.000 0.000 0.220 38 G HA3 0.110 4.070 3.960 0.000 0.000 0.220 38 G C 0.503 175.425 174.900 0.036 0.000 0.990 38 G CA 0.074 45.227 45.100 0.089 0.000 0.646 38 G HN 1.569 nan 8.290 nan 0.000 0.517 39 A N -0.177 122.538 122.820 -0.175 0.000 2.445 39 A HA 0.640 4.960 4.320 0.000 0.000 0.242 39 A C 1.021 178.613 177.584 0.013 0.000 1.075 39 A CA 1.250 53.128 52.037 -0.266 0.000 0.777 39 A CB 0.342 19.081 19.000 -0.435 0.000 1.013 39 A HN 0.477 nan 8.150 nan 0.000 0.493 40 Q N 0.116 119.957 119.800 0.069 0.000 2.214 40 Q HA 0.075 4.415 4.340 0.000 0.000 0.229 40 Q C 0.104 176.088 176.000 -0.026 0.000 0.835 40 Q CA 0.217 56.038 55.803 0.032 0.000 0.953 40 Q CB 0.473 29.229 28.738 0.030 0.000 1.131 40 Q HN 0.778 nan 8.270 nan 0.000 0.501 41 K N -0.028 120.302 120.400 -0.117 0.000 2.526 41 K HA 0.268 4.588 4.320 0.000 0.000 0.256 41 K C 0.289 176.672 176.600 -0.361 0.000 1.035 41 K CA -0.293 55.775 56.287 -0.366 0.000 1.011 41 K CB 0.676 32.746 32.500 -0.716 0.000 1.343 41 K HN -0.209 nan 8.250 nan 0.000 0.510 42 E N -0.584 119.361 120.200 -0.424 0.000 2.571 42 E HA 0.121 4.471 4.350 0.000 0.000 0.222 42 E C -1.027 175.462 176.600 -0.185 0.000 0.904 42 E CA 0.233 56.539 56.400 -0.156 0.000 1.157 42 E CB 1.320 30.979 29.700 -0.068 0.000 1.158 42 E HN 0.434 nan 8.360 nan 0.000 0.540 43 T N 0.186 114.434 114.554 -0.510 0.000 2.881 43 T HA 0.617 4.967 4.350 0.000 0.000 0.290 43 T C -1.172 173.212 174.700 -0.527 0.000 1.000 43 T CA -0.509 61.429 62.100 -0.271 0.000 0.978 43 T CB 0.886 69.676 68.868 -0.130 0.000 0.997 43 T HN -0.101 nan 8.240 nan 0.000 0.443 44 F N 0.325 120.305 119.950 0.050 0.000 2.692 44 F HA 0.658 5.185 4.527 0.000 0.000 0.320 44 F C 0.781 176.618 175.800 0.061 0.000 1.123 44 F CA -1.168 56.875 58.000 0.072 0.000 0.961 44 F CB 1.071 40.141 39.000 0.116 0.000 1.383 44 F HN 0.533 nan 8.300 nan 0.000 0.483 45 T N -1.760 112.964 114.554 0.283 0.000 2.881 45 T HA 0.264 4.614 4.350 0.000 0.000 0.278 45 T C 0.924 175.723 174.700 0.166 0.000 0.982 45 T CA -0.757 61.441 62.100 0.164 0.000 0.989 45 T CB 0.914 69.847 68.868 0.108 0.000 1.058 45 T HN 0.494 nan 8.240 nan 0.000 0.529 46 M N 0.403 120.067 119.600 0.106 0.000 2.213 46 M HA -0.039 4.441 4.480 0.000 0.000 0.263 46 M C 2.060 178.423 176.300 0.105 0.000 1.062 46 M CA 1.641 56.997 55.300 0.095 0.000 1.105 46 M CB -1.089 31.541 32.600 0.051 0.000 1.385 46 M HN 0.731 nan 8.290 nan 0.000 0.417 47 K N -0.176 120.280 120.400 0.094 0.000 2.147 47 K HA -0.156 4.164 4.320 0.000 0.000 0.205 47 K C 1.800 178.471 176.600 0.118 0.000 1.049 47 K CA 1.124 57.468 56.287 0.094 0.000 0.936 47 K CB -0.044 32.493 32.500 0.062 0.000 0.722 47 K HN 0.496 nan 8.250 nan 0.000 0.446 48 E N 0.360 120.648 120.200 0.147 0.000 2.112 48 E HA -0.109 4.241 4.350 0.000 0.000 0.190 48 E C 2.055 178.743 176.600 0.147 0.000 0.979 48 E CA 0.798 57.311 56.400 0.189 0.000 0.814 48 E CB 0.080 30.013 29.700 0.389 0.000 0.762 48 E HN 0.010 nan 8.360 nan 0.000 0.460 49 V N 1.925 121.884 119.914 0.075 0.000 2.287 49 V HA -0.263 3.857 4.120 0.000 0.000 0.248 49 V C 2.276 178.391 176.094 0.035 0.000 1.053 49 V CA 1.285 63.563 62.300 -0.037 0.000 1.027 49 V CB -0.375 31.439 31.823 -0.015 0.000 0.646 49 V HN 0.292 nan 8.190 nan 0.000 0.447 50 I N -0.695 119.928 120.570 0.089 0.000 2.226 50 I HA -0.232 3.938 4.170 0.000 0.000 0.245 50 I C 2.407 178.561 176.117 0.063 0.000 1.100 50 I CA 1.919 63.279 61.300 0.100 0.000 1.374 50 I CB -1.122 36.970 38.000 0.154 0.000 1.057 50 I HN 0.442 nan 8.210 nan 0.000 0.413 51 Y N 1.968 122.238 120.300 -0.050 0.000 2.145 51 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 51 Y C 2.929 178.746 175.900 -0.138 0.000 1.145 51 Y CA 1.891 59.917 58.100 -0.123 0.000 1.148 51 Y CB -0.545 37.774 38.460 -0.235 0.000 0.981 51 Y HN 0.238 nan 8.280 nan 0.000 0.507 52 H N -0.772 118.238 119.070 -0.101 0.000 2.421 52 H HA -0.127 4.429 4.556 0.000 0.000 0.298 52 H C 2.240 177.485 175.328 -0.139 0.000 1.087 52 H CA 1.568 57.514 56.048 -0.171 0.000 1.330 52 H CB -0.444 29.264 29.762 -0.091 0.000 1.388 52 H HN 0.379 nan 8.280 nan 0.000 0.526 53 L N 0.556 121.786 121.223 0.011 0.000 2.093 53 L HA -0.011 4.329 4.340 0.000 0.000 0.208 53 L C 2.559 179.473 176.870 0.073 0.000 1.085 53 L CA 1.658 56.528 54.840 0.050 0.000 0.755 53 L CB -0.873 41.219 42.059 0.055 0.000 0.904 53 L HN 0.248 nan 8.230 nan 0.000 0.435 54 G N -1.703 107.082 108.800 -0.026 0.000 2.422 54 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 54 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 54 G C 1.412 176.274 174.900 -0.064 0.000 1.146 54 G CA 0.341 45.419 45.100 -0.037 0.000 0.769 54 G HN 0.375 nan 8.290 nan 0.000 0.547 55 Q N -0.500 119.203 119.800 -0.162 0.000 2.119 55 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 55 Q C 2.145 178.147 176.000 0.002 0.000 0.972 55 Q CA 0.967 56.698 55.803 -0.120 0.000 0.847 55 Q CB -0.520 28.101 28.738 -0.194 0.000 0.903 55 Q HN 0.677 nan 8.270 nan 0.000 0.433 56 Y N 1.093 121.363 120.300 -0.049 0.000 2.145 56 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 56 Y C 2.062 177.960 175.900 -0.003 0.000 1.145 56 Y CA 1.325 59.411 58.100 -0.024 0.000 1.148 56 Y CB -0.279 38.160 38.460 -0.034 0.000 0.981 56 Y HN -0.007 nan 8.280 nan 0.000 0.507 57 I N -0.553 120.055 120.570 0.063 0.000 2.286 57 I HA -0.315 3.855 4.170 0.000 0.000 0.248 57 I C 2.455 178.592 176.117 0.034 0.000 1.115 57 I CA 1.629 62.951 61.300 0.037 0.000 1.392 57 I CB -0.313 37.780 38.000 0.154 0.000 1.065 57 I HN 0.338 nan 8.210 nan 0.000 0.418 58 M N 0.705 120.339 119.600 0.058 0.000 2.077 58 M HA -0.149 4.331 4.480 0.000 0.000 0.261 58 M C 2.368 178.672 176.300 0.008 0.000 1.070 58 M CA 2.202 57.570 55.300 0.114 0.000 1.125 58 M CB -0.243 32.388 32.600 0.051 0.000 1.339 58 M HN 0.221 nan 8.290 nan 0.000 0.409 59 A N -0.208 122.571 122.820 -0.069 0.000 1.933 59 A HA -0.154 4.166 4.320 0.000 0.000 0.218 59 A C 2.092 179.576 177.584 -0.168 0.000 1.175 59 A CA 1.636 53.611 52.037 -0.103 0.000 0.628 59 A CB -0.593 18.345 19.000 -0.103 0.000 0.814 59 A HN 0.471 nan 8.150 nan 0.000 0.444 60 K N -1.039 119.195 120.400 -0.276 0.000 2.400 60 K HA 0.018 4.338 4.320 0.000 0.000 0.194 60 K C -0.211 176.254 176.600 -0.225 0.000 1.033 60 K CA 0.233 56.344 56.287 -0.293 0.000 1.021 60 K CB 0.203 32.413 32.500 -0.483 0.000 0.808 60 K HN 0.460 nan 8.250 nan 0.000 0.505 61 Q N 0.205 119.874 119.800 -0.218 0.000 2.460 61 Q HA -0.179 4.161 4.340 0.000 0.000 0.311 61 Q C 0.597 176.389 176.000 -0.348 0.000 1.396 61 Q CA 0.452 56.046 55.803 -0.349 0.000 0.838 61 Q CB -2.091 26.458 28.738 -0.314 0.000 1.140 61 Q HN 0.360 nan 8.270 nan 0.000 0.415 62 L N -0.789 120.302 121.223 -0.221 0.000 2.418 62 L HA -0.008 4.332 4.340 0.000 0.000 0.218 62 L C 1.188 177.991 176.870 -0.112 0.000 1.125 62 L CA 0.314 55.079 54.840 -0.125 0.000 0.835 62 L CB -0.269 41.759 42.059 -0.052 0.000 0.953 62 L HN 0.369 nan 8.230 nan 0.000 0.454 63 Y N -1.202 119.029 120.300 -0.116 0.000 2.314 63 Y HA 0.227 4.777 4.550 -0.000 0.000 0.334 63 Y C 0.350 176.188 175.900 -0.104 0.000 1.266 63 Y CA -1.480 56.519 58.100 -0.168 0.000 1.391 63 Y CB 0.007 38.379 38.460 -0.148 0.000 1.306 63 Y HN -0.101 nan 8.280 nan 0.000 0.558 64 D N 2.327 122.748 120.400 0.035 0.000 2.351 64 D HA -0.030 4.610 4.640 0.000 0.000 0.251 64 D C 0.707 177.070 176.300 0.106 0.000 1.137 64 D CA 0.178 54.207 54.000 0.050 0.000 0.879 64 D CB 0.997 41.791 40.800 -0.009 0.000 1.181 64 D HN 0.951 nan 8.370 nan 0.000 0.448 65 E N 3.902 124.124 120.200 0.038 0.000 2.070 65 E HA -0.259 4.091 4.350 0.000 0.000 0.197 65 E C 1.006 177.646 176.600 0.068 0.000 1.004 65 E CA 1.088 57.515 56.400 0.044 0.000 0.805 65 E CB 0.078 29.776 29.700 -0.004 0.000 0.744 65 E HN 0.341 nan 8.360 nan 0.000 0.451 66 K N 0.173 120.600 120.400 0.045 0.000 2.121 66 K HA 0.100 4.420 4.320 0.000 0.000 0.203 66 K C 0.998 177.621 176.600 0.039 0.000 1.041 66 K CA 0.529 56.840 56.287 0.039 0.000 0.969 66 K CB 0.146 32.663 32.500 0.028 0.000 0.799 66 K HN 0.106 nan 8.250 nan 0.000 0.456 67 Q N 2.294 122.095 119.800 0.001 0.000 2.569 67 Q HA 0.157 4.497 4.340 0.000 0.000 0.226 67 Q C 0.333 176.238 176.000 -0.158 0.000 1.136 67 Q CA 0.056 55.824 55.803 -0.059 0.000 0.947 67 Q CB 1.333 29.980 28.738 -0.152 0.000 1.218 67 Q HN 0.255 nan 8.270 nan 0.000 0.547 68 Q N 0.190 119.980 119.800 -0.018 0.000 2.515 68 Q HA -0.130 4.210 4.340 0.000 0.000 0.212 68 Q C 0.777 176.720 176.000 -0.095 0.000 0.970 68 Q CA 0.765 56.554 55.803 -0.023 0.000 0.941 68 Q CB -0.006 28.710 28.738 -0.037 0.000 0.998 68 Q HN 0.675 nan 8.270 nan 0.000 0.518 69 H N -2.323 116.703 119.070 -0.074 0.000 2.553 69 H HA 0.266 4.822 4.556 -0.000 0.000 0.265 69 H C 0.356 175.601 175.328 -0.140 0.000 0.964 69 H CA -0.257 55.737 56.048 -0.091 0.000 1.156 69 H CB 0.180 29.908 29.762 -0.056 0.000 1.411 69 H HN 0.020 nan 8.280 nan 0.000 0.558 70 I N 2.135 122.353 120.570 -0.586 0.000 2.331 70 I HA 0.208 4.378 4.170 0.000 0.000 0.292 70 I C -0.684 175.085 176.117 -0.581 0.000 0.998 70 I CA -0.972 59.992 61.300 -0.559 0.000 1.267 70 I CB 1.929 39.575 38.000 -0.589 0.000 1.386 70 I HN 0.023 nan 8.210 nan 0.000 0.476 71 V N 6.185 125.669 119.914 -0.717 0.000 2.384 71 V HA 0.264 4.384 4.120 0.000 0.000 0.287 71 V C -0.510 175.228 176.094 -0.594 0.000 1.020 71 V CA -0.672 61.227 62.300 -0.667 0.000 0.850 71 V CB 1.135 32.361 31.823 -0.994 0.000 0.987 71 V HN 0.600 nan 8.190 nan 0.000 0.436 72 H N 3.347 122.312 119.070 -0.175 0.000 2.594 72 H HA 0.359 4.915 4.556 -0.000 0.000 0.304 72 H C 0.453 175.754 175.328 -0.045 0.000 1.068 72 H CA -0.580 55.410 56.048 -0.096 0.000 1.308 72 H CB 0.771 30.482 29.762 -0.085 0.000 1.409 72 H HN 0.864 nan 8.280 nan 0.000 0.460 73 C N 0.701 120.074 119.300 0.121 0.000 2.969 73 C HA 0.253 4.713 4.460 0.000 0.000 0.260 73 C C 1.720 176.769 174.990 0.099 0.000 1.618 73 C CA -0.576 58.511 59.018 0.115 0.000 1.774 73 C CB -1.137 26.699 27.740 0.161 0.000 3.063 73 C HN 0.724 nan 8.230 nan 0.000 0.506 74 S N 2.451 118.203 115.700 0.088 0.000 2.400 74 S HA -0.134 4.336 4.470 0.000 0.000 0.232 74 S C 0.989 175.612 174.600 0.039 0.000 1.025 74 S CA 1.568 59.805 58.200 0.061 0.000 0.993 74 S CB -0.263 62.962 63.200 0.041 0.000 0.808 74 S HN 0.798 nan 8.310 nan 0.000 0.478 75 N N 1.406 120.124 118.700 0.029 0.000 2.480 75 N HA 0.310 5.050 4.740 0.000 0.000 0.281 75 N C -1.224 174.300 175.510 0.023 0.000 1.381 75 N CA 0.008 53.068 53.050 0.017 0.000 0.903 75 N CB 0.708 39.195 38.487 0.000 0.000 1.274 75 N HN 0.426 nan 8.380 nan 0.000 0.505 76 D N -1.039 119.385 120.400 0.040 0.000 2.645 76 D HA 0.383 5.023 4.640 0.000 0.000 0.228 76 D C -1.933 174.398 176.300 0.053 0.000 1.148 76 D CA -1.893 52.143 54.000 0.059 0.000 0.860 76 D CB 2.582 43.432 40.800 0.084 0.000 1.548 76 D HN -0.236 nan 8.370 nan 0.000 0.460 77 P HA -0.081 nan 4.420 nan 0.000 0.219 77 P C 1.321 178.575 177.300 -0.076 0.000 1.146 77 P CA 0.375 63.470 63.100 -0.009 0.000 0.808 77 P CB 0.162 31.850 31.700 -0.019 0.000 0.779 78 L N -0.359 120.824 121.223 -0.067 0.000 2.127 78 L HA -0.047 4.293 4.340 0.000 0.000 0.211 78 L C 2.145 178.921 176.870 -0.156 0.000 1.089 78 L CA 2.138 56.844 54.840 -0.223 0.000 0.757 78 L CB -1.455 40.559 42.059 -0.075 0.000 0.899 78 L HN -0.042 nan 8.230 nan 0.000 0.434 79 G N -1.546 107.257 108.800 0.004 0.000 2.421 79 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 79 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 79 G C 1.406 176.340 174.900 0.056 0.000 1.143 79 G CA 0.371 45.517 45.100 0.076 0.000 0.784 79 G HN 0.379 nan 8.290 nan 0.000 0.541 80 E N 0.137 120.344 120.200 0.012 0.000 2.072 80 E HA -0.043 4.307 4.350 0.000 0.000 0.190 80 E C 2.452 179.057 176.600 0.008 0.000 0.982 80 E CA 0.392 56.799 56.400 0.012 0.000 0.803 80 E CB -0.421 29.276 29.700 -0.005 0.000 0.755 80 E HN 0.400 nan 8.360 nan 0.000 0.453 81 L N 0.147 121.339 121.223 -0.052 0.000 1.994 81 L HA -0.124 4.216 4.340 0.000 0.000 0.208 81 L C 2.135 179.078 176.870 0.122 0.000 1.071 81 L CA 1.609 56.415 54.840 -0.057 0.000 0.745 81 L CB -0.428 41.479 42.059 -0.253 0.000 0.892 81 L HN -0.056 nan 8.230 nan 0.000 0.431 82 F N 0.536 120.472 119.950 -0.023 0.000 2.293 82 F HA 0.284 4.811 4.527 -0.000 0.000 0.297 82 F C 2.038 177.830 175.800 -0.014 0.000 1.089 82 F CA 0.483 58.459 58.000 -0.040 0.000 1.377 82 F CB -1.242 37.722 39.000 -0.059 0.000 1.051 82 F HN 0.277 nan 8.300 nan 0.000 0.511 83 G N 0.750 109.672 108.800 0.203 0.000 2.182 83 G HA2 -0.090 3.870 3.960 0.000 0.000 0.248 83 G HA3 -0.090 3.870 3.960 0.000 0.000 0.248 83 G C -0.102 174.873 174.900 0.124 0.000 1.042 83 G CA 0.246 45.420 45.100 0.123 0.000 0.775 83 G HN 0.620 nan 8.290 nan 0.000 0.501 84 V N -4.609 115.409 119.914 0.172 0.000 3.141 84 V HA 0.791 4.911 4.120 0.000 0.000 0.312 84 V C 0.888 177.083 176.094 0.168 0.000 1.157 84 V CA -0.240 62.159 62.300 0.164 0.000 1.041 84 V CB 1.689 33.633 31.823 0.201 0.000 1.071 84 V HN 0.132 nan 8.190 nan 0.000 0.441 85 Q N 0.692 120.578 119.800 0.144 0.000 2.339 85 Q HA 0.299 4.639 4.340 0.000 0.000 0.205 85 Q C 0.151 176.244 176.000 0.156 0.000 0.925 85 Q CA 1.089 56.969 55.803 0.129 0.000 0.898 85 Q CB 0.454 29.251 28.738 0.099 0.000 1.013 85 Q HN 0.954 nan 8.270 nan 0.000 0.504 86 E N -0.674 119.627 120.200 0.169 0.000 2.432 86 E HA 0.495 4.845 4.350 0.000 0.000 0.279 86 E C -1.211 175.501 176.600 0.186 0.000 1.099 86 E CA -0.977 55.481 56.400 0.096 0.000 0.859 86 E CB 1.055 30.765 29.700 0.017 0.000 1.402 86 E HN 0.004 nan 8.360 nan 0.000 0.451 87 F N -1.544 118.406 119.950 -0.001 0.000 2.713 87 F HA 0.743 5.270 4.527 0.000 0.000 0.311 87 F C -1.379 174.405 175.800 -0.027 0.000 1.141 87 F CA -0.971 57.026 58.000 -0.005 0.000 0.939 87 F CB 1.794 40.797 39.000 0.005 0.000 1.325 87 F HN 0.429 nan 8.300 nan 0.000 0.453 88 S N 0.722 116.542 115.700 0.200 0.000 2.454 88 S HA 0.469 4.939 4.470 0.000 0.000 0.306 88 S C 0.544 175.288 174.600 0.241 0.000 1.100 88 S CA -0.107 58.178 58.200 0.142 0.000 1.087 88 S CB 1.493 64.813 63.200 0.199 0.000 1.019 88 S HN 1.664 nan 8.310 nan 0.000 0.480 89 V N 4.059 124.077 119.914 0.173 0.000 3.305 89 V HA 0.222 4.342 4.120 0.000 0.000 0.269 89 V C 1.325 177.476 176.094 0.096 0.000 1.157 89 V CA 1.259 63.658 62.300 0.166 0.000 1.157 89 V CB -0.721 31.168 31.823 0.110 0.000 0.772 89 V HN 0.825 nan 8.190 nan 0.000 0.498 90 K N 0.596 121.055 120.400 0.098 0.000 2.458 90 K HA 0.212 4.532 4.320 0.000 0.000 0.194 90 K C 0.163 176.779 176.600 0.027 0.000 1.024 90 K CA 0.274 56.577 56.287 0.028 0.000 1.108 90 K CB 0.085 32.551 32.500 -0.056 0.000 0.846 90 K HN 0.651 nan 8.250 nan 0.000 0.518 91 E N 0.192 120.418 120.200 0.043 0.000 3.303 91 E HA 0.088 4.438 4.350 0.000 0.000 0.215 91 E C -2.263 174.317 176.600 -0.032 0.000 1.181 91 E CA -1.594 54.816 56.400 0.017 0.000 0.998 91 E CB 1.223 30.942 29.700 0.031 0.000 1.312 91 E HN -0.025 nan 8.360 nan 0.000 0.412 92 P HA -0.242 nan 4.420 nan 0.000 0.216 92 P C 1.385 178.649 177.300 -0.059 0.000 1.153 92 P CA 0.972 64.028 63.100 -0.074 0.000 0.858 92 P CB 0.253 32.032 31.700 0.132 0.000 0.789 93 R N -0.016 120.511 120.500 0.044 0.000 2.073 93 R HA -0.153 4.187 4.340 0.000 0.000 0.234 93 R C 2.415 178.695 176.300 -0.034 0.000 1.134 93 R CA 1.691 57.832 56.100 0.069 0.000 0.952 93 R CB -0.486 29.840 30.300 0.042 0.000 0.850 93 R HN 0.049 nan 8.270 nan 0.000 0.433 94 R N 0.446 120.888 120.500 -0.097 0.000 2.096 94 R HA -0.152 4.188 4.340 0.000 0.000 0.235 94 R C 2.404 178.511 176.300 -0.322 0.000 1.127 94 R CA 1.333 57.335 56.100 -0.162 0.000 0.968 94 R CB -0.334 29.887 30.300 -0.131 0.000 0.861 94 R HN 0.221 nan 8.270 nan 0.000 0.440 95 L N 0.161 121.129 121.223 -0.425 0.000 1.994 95 L HA -0.184 4.156 4.340 0.000 0.000 0.208 95 L C 1.713 178.222 176.870 -0.602 0.000 1.071 95 L CA 1.794 56.221 54.840 -0.688 0.000 0.745 95 L CB -0.734 40.904 42.059 -0.701 0.000 0.892 95 L HN 0.159 nan 8.230 nan 0.000 0.431 96 Y N -0.025 120.151 120.300 -0.207 0.000 2.256 96 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 96 Y C 2.556 178.361 175.900 -0.159 0.000 1.155 96 Y CA 1.086 59.098 58.100 -0.147 0.000 1.203 96 Y CB -1.326 37.083 38.460 -0.085 0.000 0.980 96 Y HN 0.335 nan 8.280 nan 0.000 0.530 97 A N -0.280 122.498 122.820 -0.069 0.000 1.930 97 A HA -0.168 4.152 4.320 0.000 0.000 0.217 97 A C 2.253 179.739 177.584 -0.162 0.000 1.175 97 A CA 1.639 53.623 52.037 -0.087 0.000 0.627 97 A CB -0.684 18.263 19.000 -0.089 0.000 0.815 97 A HN 0.428 nan 8.150 nan 0.000 0.443 98 M N -0.840 118.551 119.600 -0.349 0.000 2.175 98 M HA -0.038 4.442 4.480 0.000 0.000 0.264 98 M C 2.051 178.205 176.300 -0.244 0.000 1.063 98 M CA 1.328 56.344 55.300 -0.472 0.000 1.119 98 M CB -0.489 31.400 32.600 -1.185 0.000 1.377 98 M HN 0.369 nan 8.290 nan 0.000 0.415 99 I N -0.344 120.108 120.570 -0.198 0.000 2.202 99 I HA -0.236 3.934 4.170 0.000 0.000 0.242 99 I C 2.492 178.635 176.117 0.044 0.000 1.091 99 I CA 1.105 62.428 61.300 0.037 0.000 1.368 99 I CB -0.292 37.744 38.000 0.060 0.000 1.058 99 I HN 0.209 nan 8.210 nan 0.000 0.410 100 S N 1.013 116.725 115.700 0.021 0.000 2.370 100 S HA -0.205 4.265 4.470 0.000 0.000 0.226 100 S C 1.787 176.398 174.600 0.019 0.000 1.033 100 S CA 1.454 59.669 58.200 0.025 0.000 1.011 100 S CB -0.429 62.783 63.200 0.019 0.000 0.852 100 S HN 0.481 nan 8.310 nan 0.000 0.457 101 R N 1.352 121.855 120.500 0.005 0.000 2.357 101 R HA 0.163 4.503 4.340 0.000 0.000 0.202 101 R C 0.315 176.633 176.300 0.030 0.000 1.047 101 R CA 0.674 56.781 56.100 0.012 0.000 1.034 101 R CB -0.403 29.898 30.300 0.000 0.000 0.875 101 R HN 0.240 nan 8.270 nan 0.000 0.473 102 N N 0.807 119.533 118.700 0.044 0.000 2.351 102 N HA 0.210 4.950 4.740 0.000 0.000 0.254 102 N C -0.977 174.560 175.510 0.046 0.000 1.241 102 N CA -0.062 53.020 53.050 0.052 0.000 0.883 102 N CB 0.862 39.398 38.487 0.082 0.000 1.202 102 N HN 0.152 nan 8.380 nan 0.000 0.512 103 L N 1.123 122.372 121.223 0.042 0.000 2.319 103 L HA 0.320 4.660 4.340 0.000 0.000 0.281 103 L C 1.605 178.498 176.870 0.038 0.000 1.005 103 L CA -0.381 54.486 54.840 0.046 0.000 0.828 103 L CB 2.371 44.460 42.059 0.050 0.000 1.227 103 L HN -0.175 nan 8.230 nan 0.000 0.415 104 V N 1.926 121.862 119.914 0.038 0.000 2.759 104 V HA -0.031 4.089 4.120 0.000 0.000 0.256 104 V C 0.816 176.927 176.094 0.028 0.000 1.080 104 V CA 1.664 63.981 62.300 0.029 0.000 1.101 104 V CB 0.160 31.998 31.823 0.026 0.000 0.698 104 V HN 0.836 nan 8.190 nan 0.000 0.477 105 S N -0.819 114.902 115.700 0.034 0.000 2.649 105 S HA 0.767 5.237 4.470 0.000 0.000 0.274 105 S C -0.121 174.502 174.600 0.037 0.000 1.176 105 S CA -0.001 58.217 58.200 0.030 0.000 0.988 105 S CB 1.340 64.556 63.200 0.026 0.000 1.071 105 S HN 0.770 nan 8.310 nan 0.000 0.478 106 A N 1.943 124.781 122.820 0.030 0.000 2.302 106 A HA 0.418 4.738 4.320 0.000 0.000 0.219 106 A C 0.587 178.187 177.584 0.027 0.000 1.243 106 A CA -0.071 51.985 52.037 0.031 0.000 0.856 106 A CB -0.521 18.492 19.000 0.022 0.000 0.893 106 A HN 0.727 nan 8.150 nan 0.000 0.491 107 N N -0.398 118.317 118.700 0.025 0.000 2.699 107 N HA 0.328 5.068 4.740 0.000 0.000 0.271 107 N C -1.272 174.249 175.510 0.019 0.000 1.216 107 N CA -0.013 53.049 53.050 0.020 0.000 0.844 107 N CB 1.319 39.814 38.487 0.012 0.000 1.462 107 N HN -0.112 nan 8.380 nan 0.000 0.555 108 V N 0.000 119.926 119.914 0.021 0.000 2.409 108 V HA 0.000 4.120 4.120 0.000 0.000 0.244 108 V CA 0.000 62.309 62.300 0.015 0.000 1.235 108 V CB 0.000 31.833 31.823 0.017 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556