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 3n7s_1_A DATA FIRST_RESID 32 DATA SEQUENCE IQLGVTRNKI MTAQYEcYQK IMQDPIXXXE GVYcNRTWDG WLcWNDVAAG DATA SEQUENCE TESMQLcPDY 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 0.000 176.117 176.117 -0.000 0.000 1.063 32 I CA 0.000 61.300 61.300 0.001 0.000 1.566 32 I CB 0.000 nan 38.000 nan 0.000 1.214 33 Q N 1.392 121.194 119.800 0.003 0.000 2.378 33 Q HA 0.061 4.401 4.340 0.000 0.000 0.205 33 Q C 2.034 178.037 176.000 0.005 0.000 0.954 33 Q CA 1.750 57.555 55.803 0.003 0.000 0.901 33 Q CB 0.229 28.971 28.738 0.008 0.000 0.981 33 Q HN 1.471 nan 8.270 nan 0.000 0.483 34 L N -0.434 120.796 121.223 0.011 0.000 2.201 34 L HA 0.055 4.395 4.340 0.000 0.000 0.212 34 L C 2.387 179.258 176.870 0.003 0.000 1.105 34 L CA 2.077 56.928 54.840 0.018 0.000 0.775 34 L CB -1.801 40.272 42.059 0.023 0.000 0.913 34 L HN 0.449 nan 8.230 nan 0.000 0.440 35 G N -1.333 107.464 108.800 -0.005 0.000 2.430 35 G HA2 0.006 3.966 3.960 0.000 0.000 0.216 35 G HA3 0.006 3.966 3.960 0.000 0.000 0.216 35 G C 1.625 176.510 174.900 -0.025 0.000 1.146 35 G CA 1.142 46.234 45.100 -0.013 0.000 0.793 35 G HN 0.379 nan 8.290 nan 0.000 0.537 36 V N 1.137 121.037 119.914 -0.024 0.000 2.358 36 V HA -0.153 3.967 4.120 0.000 0.000 0.246 36 V C 3.143 179.206 176.094 -0.052 0.000 1.047 36 V CA 2.317 64.598 62.300 -0.032 0.000 1.035 36 V CB -0.767 31.042 31.823 -0.024 0.000 0.658 36 V HN 0.366 nan 8.190 nan 0.000 0.452 37 T N -0.407 114.110 114.554 -0.060 0.000 2.746 37 T HA -0.224 4.126 4.350 0.000 0.000 0.267 37 T C 2.037 176.645 174.700 -0.152 0.000 1.039 37 T CA 1.657 63.685 62.100 -0.120 0.000 1.142 37 T CB -0.266 68.556 68.868 -0.076 0.000 0.866 37 T HN 0.351 nan 8.240 nan 0.000 0.444 38 R N 1.121 121.572 120.500 -0.081 0.000 2.083 38 R HA -0.139 4.201 4.340 0.000 0.000 0.237 38 R C 2.132 178.384 176.300 -0.081 0.000 1.137 38 R CA 1.707 57.767 56.100 -0.065 0.000 0.951 38 R CB -0.238 30.046 30.300 -0.026 0.000 0.851 38 R HN 0.297 nan 8.270 nan 0.000 0.434 39 N N 0.427 119.085 118.700 -0.070 0.000 2.188 39 N HA -0.151 4.589 4.740 0.000 0.000 0.184 39 N C 1.925 177.393 175.510 -0.070 0.000 1.018 39 N CA 1.997 55.009 53.050 -0.064 0.000 0.858 39 N CB -0.420 38.036 38.487 -0.052 0.000 0.989 39 N HN 0.350 nan 8.380 nan 0.000 0.426 40 K N 1.462 121.811 120.400 -0.084 0.000 2.057 40 K HA -0.001 4.319 4.320 0.000 0.000 0.207 40 K C 2.127 178.653 176.600 -0.124 0.000 1.049 40 K CA 1.226 57.484 56.287 -0.047 0.000 0.931 40 K CB -1.070 31.440 32.500 0.018 0.000 0.714 40 K HN 0.208 nan 8.250 nan 0.000 0.440 41 I N 0.275 120.631 120.570 -0.357 0.000 2.252 41 I HA -0.235 3.935 4.170 0.000 0.000 0.245 41 I C 2.739 178.829 176.117 -0.046 0.000 1.102 41 I CA 1.097 62.182 61.300 -0.358 0.000 1.385 41 I CB -0.241 37.521 38.000 -0.397 0.000 1.064 41 I HN 0.250 nan 8.210 nan 0.000 0.414 42 M N 0.097 119.665 119.600 -0.054 0.000 2.132 42 M HA -0.137 4.343 4.480 0.000 0.000 0.263 42 M C 2.464 178.736 176.300 -0.046 0.000 1.065 42 M CA 1.832 57.110 55.300 -0.037 0.000 1.122 42 M CB -1.579 30.998 32.600 -0.038 0.000 1.365 42 M HN 0.212 nan 8.290 nan 0.000 0.411 43 T N 1.420 115.950 114.554 -0.040 0.000 2.684 43 T HA -0.125 4.225 4.350 0.000 0.000 0.267 43 T C 1.905 176.616 174.700 0.018 0.000 1.036 43 T CA 1.861 63.958 62.100 -0.005 0.000 1.148 43 T CB -0.367 68.498 68.868 -0.005 0.000 0.863 43 T HN 0.498 nan 8.240 nan 0.000 0.436 44 A N 1.015 123.841 122.820 0.010 0.000 1.898 44 A HA -0.158 4.162 4.320 0.000 0.000 0.216 44 A C 2.282 179.632 177.584 -0.391 0.000 1.181 44 A CA 1.903 53.946 52.037 0.009 0.000 0.620 44 A CB -0.762 18.421 19.000 0.305 0.000 0.819 44 A HN 0.587 nan 8.150 nan 0.000 0.442 45 Q N -1.762 117.577 119.800 -0.768 0.000 2.061 45 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 45 Q C 1.978 177.596 176.000 -0.636 0.000 0.984 45 Q CA 2.163 57.047 55.803 -1.532 0.000 0.846 45 Q CB -0.388 27.760 28.738 -0.983 0.000 0.902 45 Q HN 0.757 nan 8.270 nan 0.000 0.421 46 Y N 1.263 121.354 120.300 -0.348 0.000 2.128 46 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 46 Y C 1.751 177.576 175.900 -0.125 0.000 1.154 46 Y CA 2.265 60.275 58.100 -0.151 0.000 1.149 46 Y CB -0.024 38.375 38.460 -0.103 0.000 0.976 46 Y HN 0.222 nan 8.280 nan 0.000 0.505 47 E N -1.048 119.109 120.200 -0.072 0.000 2.150 47 E HA -0.217 4.133 4.350 0.000 0.000 0.193 47 E C 2.396 178.887 176.600 -0.182 0.000 0.985 47 E CA 0.971 57.302 56.400 -0.116 0.000 0.814 47 E CB -0.481 29.224 29.700 0.008 0.000 0.752 47 E HN 0.551 nan 8.360 nan 0.000 0.466 48 c N 0.355 118.796 118.600 -0.264 0.000 2.436 48 c HA -0.178 4.392 4.570 0.000 0.000 0.277 48 c C 2.440 176.361 174.090 -0.282 0.000 1.241 48 c CA 0.781 56.948 56.329 -0.271 0.000 1.721 48 c CB -0.997 41.310 42.510 -0.339 0.000 2.043 48 c HN 0.464 nan 8.230 nan 0.000 0.472 49 Y N 0.439 120.600 120.300 -0.231 0.000 2.274 49 Y HA -0.177 4.373 4.550 0.000 0.000 0.290 49 Y C 2.887 178.669 175.900 -0.196 0.000 1.145 49 Y CA 1.567 59.559 58.100 -0.180 0.000 1.203 49 Y CB -0.344 37.996 38.460 -0.200 0.000 0.984 49 Y HN 0.374 nan 8.280 nan 0.000 0.533 50 Q N 0.607 120.298 119.800 -0.181 0.000 2.096 50 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 50 Q C 2.184 178.129 176.000 -0.093 0.000 0.982 50 Q CA 1.604 57.284 55.803 -0.204 0.000 0.850 50 Q CB -0.341 28.202 28.738 -0.325 0.000 0.901 50 Q HN 0.490 nan 8.270 nan 0.000 0.422 51 K N 0.387 120.740 120.400 -0.078 0.000 2.031 51 K HA -0.033 4.287 4.320 0.000 0.000 0.205 51 K C 2.137 178.739 176.600 0.004 0.000 1.049 51 K CA 0.631 56.898 56.287 -0.034 0.000 0.939 51 K CB -0.094 32.385 32.500 -0.035 0.000 0.717 51 K HN 0.085 nan 8.250 nan 0.000 0.438 52 I N 2.300 122.881 120.570 0.018 0.000 2.286 52 I HA -0.299 3.871 4.170 0.000 0.000 0.248 52 I C 2.551 178.725 176.117 0.095 0.000 1.115 52 I CA 1.442 62.787 61.300 0.075 0.000 1.392 52 I CB -0.287 37.770 38.000 0.095 0.000 1.065 52 I HN 0.445 nan 8.210 nan 0.000 0.418 53 M N -0.099 119.549 119.600 0.081 0.000 2.296 53 M HA -0.125 4.355 4.480 0.000 0.000 0.265 53 M C 0.627 176.955 176.300 0.047 0.000 1.064 53 M CA 1.313 56.654 55.300 0.068 0.000 1.109 53 M CB -0.480 32.144 32.600 0.040 0.000 1.396 53 M HN 0.110 nan 8.290 nan 0.000 0.430 54 Q N 2.965 122.785 119.800 0.033 0.000 2.288 54 Q HA 0.173 4.513 4.340 0.000 0.000 0.254 54 Q C -0.787 175.233 176.000 0.033 0.000 0.932 54 Q CA -0.649 55.169 55.803 0.025 0.000 0.902 54 Q CB 0.776 29.521 28.738 0.012 0.000 1.203 54 Q HN 0.295 nan 8.270 nan 0.000 0.415 55 D N 4.078 124.495 120.400 0.028 0.000 2.488 55 D HA 0.052 4.692 4.640 0.000 0.000 0.238 55 D C -1.962 174.346 176.300 0.015 0.000 1.138 55 D CA -0.622 53.394 54.000 0.026 0.000 0.873 55 D CB 0.227 41.039 40.800 0.021 0.000 1.183 55 D HN 0.303 nan 8.370 nan 0.000 0.458 56 P HA 0.209 nan 4.420 nan 0.000 0.274 56 P C 0.429 177.721 177.300 -0.012 0.000 1.237 56 P CA -0.413 62.682 63.100 -0.008 0.000 0.793 56 P CB 0.871 32.551 31.700 -0.034 0.000 0.977 62 G N -2.862 105.984 108.800 0.076 0.000 2.368 62 G HA2 0.657 4.617 3.960 0.000 0.000 0.301 62 G HA3 0.657 4.617 3.960 0.000 0.000 0.301 62 G C 0.518 175.504 174.900 0.144 0.000 1.640 62 G CA 1.112 46.284 45.100 0.120 0.000 0.941 62 G HN 2.321 nan 8.290 nan 0.000 0.695 63 V N -0.135 119.864 119.914 0.140 0.000 6.029 63 V HA 0.093 4.213 4.120 0.000 0.000 0.242 63 V C 0.145 176.259 176.094 0.032 0.000 0.637 63 V CA 2.412 64.731 62.300 0.031 0.000 0.603 63 V CB -2.292 29.524 31.823 -0.012 0.000 0.423 63 V HN 2.351 nan 8.190 nan 0.000 0.520 64 Y N 0.323 120.575 120.300 -0.080 0.000 2.631 64 Y HA 0.858 5.408 4.550 0.000 0.000 0.328 64 Y C 0.391 176.174 175.900 -0.195 0.000 1.118 64 Y CA -1.968 56.056 58.100 -0.127 0.000 1.206 64 Y CB 0.901 39.314 38.460 -0.078 0.000 1.337 64 Y HN 0.427 nan 8.280 nan 0.000 0.515 65 c N 2.432 120.889 118.600 -0.238 0.000 2.347 65 c HA 0.357 4.927 4.570 0.000 0.000 0.353 65 c C -0.171 173.899 174.090 -0.034 0.000 1.273 65 c CA -0.778 55.231 56.329 -0.533 0.000 1.861 65 c CB -0.957 40.649 42.510 -1.506 0.000 2.420 65 c HN 0.797 nan 8.230 nan 0.000 0.542 66 N N 2.647 121.404 118.700 0.095 0.000 2.492 66 N HA 0.183 4.923 4.740 0.000 0.000 0.262 66 N C 0.270 176.112 175.510 0.554 0.000 1.202 66 N CA -0.117 53.163 53.050 0.384 0.000 0.926 66 N CB 0.520 39.167 38.487 0.267 0.000 1.078 66 N HN 0.623 nan 8.380 nan 0.000 0.454 67 R N 0.265 121.047 120.500 0.470 0.000 2.505 67 R HA 0.004 4.344 4.340 0.000 0.000 0.274 67 R C -0.166 176.359 176.300 0.374 0.000 0.955 67 R CA 0.207 56.563 56.100 0.426 0.000 1.109 67 R CB -0.144 30.321 30.300 0.276 0.000 0.890 67 R HN 0.422 nan 8.270 nan 0.000 0.415 68 T N 2.119 116.862 114.554 0.314 0.000 2.821 68 T HA 0.325 4.675 4.350 0.000 0.000 0.306 68 T C -1.983 172.835 174.700 0.197 0.000 1.313 68 T CA -0.860 61.372 62.100 0.220 0.000 1.012 68 T CB 1.315 70.262 68.868 0.133 0.000 1.298 68 T HN 0.690 nan 8.240 nan 0.000 0.502 69 W N 4.540 125.794 121.300 -0.078 0.000 2.329 69 W HA 0.332 4.992 4.660 0.000 0.000 0.312 69 W C -0.059 176.470 176.519 0.017 0.000 1.054 69 W CA -0.729 56.544 57.345 -0.119 0.000 1.245 69 W CB 1.261 30.470 29.460 -0.420 0.000 1.255 69 W HN 0.927 nan 8.180 nan 0.000 0.436 70 D N 2.942 123.079 120.400 -0.439 0.000 2.340 70 D HA 0.131 4.771 4.640 0.000 0.000 0.220 70 D C 1.516 177.408 176.300 -0.678 0.000 1.039 70 D CA 0.909 54.662 54.000 -0.412 0.000 0.866 70 D CB 0.290 40.998 40.800 -0.153 0.000 0.913 70 D HN 0.714 nan 8.370 nan 0.000 0.523 71 G N -0.922 107.019 108.800 -1.433 0.000 2.253 71 G HA2 -0.228 3.732 3.960 0.000 0.000 0.209 71 G HA3 -0.228 3.732 3.960 0.000 0.000 0.209 71 G C 0.581 175.009 174.900 -0.787 0.000 0.997 71 G CA 0.102 44.598 45.100 -1.006 0.000 0.640 71 G HN 0.189 nan 8.290 nan 0.000 0.496 72 W N 0.051 120.821 121.300 -0.882 0.000 3.728 72 W HA 0.607 5.267 4.660 -0.000 0.000 0.210 72 W C 0.716 177.136 176.519 -0.164 0.000 1.105 72 W CA 0.117 57.307 57.345 -0.257 0.000 1.561 72 W CB 0.150 29.585 29.460 -0.041 0.000 0.718 72 W HN 0.121 nan 8.180 nan 0.000 0.847 73 L N 0.026 121.188 121.223 -0.101 0.000 2.371 73 L HA 0.452 4.792 4.340 0.000 0.000 0.262 73 L C -0.542 176.269 176.870 -0.097 0.000 1.006 73 L CA -0.712 54.123 54.840 -0.009 0.000 0.818 73 L CB 2.570 44.559 42.059 -0.118 0.000 1.354 73 L HN -0.372 nan 8.230 nan 0.000 0.415 74 c N 1.137 119.709 118.600 -0.046 0.000 2.388 74 c HA 0.618 5.188 4.570 0.000 0.000 0.362 74 c C -1.051 172.789 174.090 -0.416 0.000 1.266 74 c CA -0.455 55.870 56.329 -0.006 0.000 2.028 74 c CB -0.058 42.492 42.510 0.068 0.000 2.440 74 c HN 0.669 nan 8.230 nan 0.000 0.547 75 W N 5.424 126.728 121.300 0.006 0.000 2.739 75 W HA 0.423 5.083 4.660 0.000 0.000 0.331 75 W C 0.091 176.691 176.519 0.135 0.000 1.049 75 W CA -0.562 56.785 57.345 0.002 0.000 1.234 75 W CB 0.675 29.990 29.460 -0.242 0.000 1.404 75 W HN 0.610 nan 8.180 nan 0.000 0.477 76 N N 1.586 120.501 118.700 0.358 0.000 2.347 76 N HA 0.063 4.803 4.740 0.000 0.000 0.253 76 N C -0.316 175.438 175.510 0.407 0.000 1.274 76 N CA -0.134 53.093 53.050 0.295 0.000 0.941 76 N CB 0.421 39.022 38.487 0.190 0.000 1.200 76 N HN 0.392 nan 8.380 nan 0.000 0.514 77 D N -0.094 120.475 120.400 0.280 0.000 2.472 77 D HA 0.289 4.929 4.640 0.000 0.000 0.237 77 D C 0.071 176.497 176.300 0.210 0.000 1.141 77 D CA 0.428 54.586 54.000 0.262 0.000 0.875 77 D CB 0.376 41.206 40.800 0.050 0.000 1.192 77 D HN 0.356 nan 8.370 nan 0.000 0.450 78 V N -0.287 119.726 119.914 0.164 0.000 2.925 78 V HA 0.662 4.782 4.120 0.000 0.000 0.311 78 V C 0.045 176.146 176.094 0.012 0.000 1.104 78 V CA -1.116 61.228 62.300 0.074 0.000 0.954 78 V CB 1.942 33.800 31.823 0.058 0.000 1.022 78 V HN 0.626 nan 8.190 nan 0.000 0.427 79 A N 2.998 125.827 122.820 0.016 0.000 2.462 79 A HA 0.729 5.049 4.320 0.000 0.000 0.243 79 A C 0.884 178.442 177.584 -0.044 0.000 1.076 79 A CA 0.406 52.452 52.037 0.014 0.000 0.773 79 A CB 0.110 19.117 19.000 0.013 0.000 1.010 79 A HN 2.663 nan 8.150 nan 0.000 0.493 80 A N 1.491 124.283 122.820 -0.047 0.000 2.567 80 A HA 0.464 4.784 4.320 0.000 0.000 0.240 80 A C 1.594 179.143 177.584 -0.058 0.000 1.053 80 A CA 0.840 52.825 52.037 -0.086 0.000 0.755 80 A CB -0.766 18.192 19.000 -0.070 0.000 0.978 80 A HN 2.777 nan 8.150 nan 0.000 0.507 81 G N 1.737 110.498 108.800 -0.064 0.000 2.141 81 G HA2 -0.120 3.840 3.960 0.000 0.000 0.242 81 G HA3 -0.120 3.840 3.960 0.000 0.000 0.242 81 G C 0.376 175.261 174.900 -0.026 0.000 0.982 81 G CA 0.994 46.073 45.100 -0.035 0.000 0.662 81 G HN 2.145 nan 8.290 nan 0.000 0.527 82 T N -2.417 112.118 114.554 -0.033 0.000 2.945 82 T HA 0.700 5.050 4.350 0.000 0.000 0.286 82 T C -0.377 174.330 174.700 0.012 0.000 1.025 82 T CA -0.160 61.937 62.100 -0.005 0.000 1.039 82 T CB 2.778 71.652 68.868 0.011 0.000 1.068 82 T HN 0.438 nan 8.240 nan 0.000 0.497 83 E N 1.332 121.548 120.200 0.027 0.000 2.114 83 E HA 0.444 4.794 4.350 0.000 0.000 0.266 83 E C -0.673 175.977 176.600 0.082 0.000 0.896 83 E CA -0.638 55.781 56.400 0.031 0.000 0.750 83 E CB 0.898 30.592 29.700 -0.010 0.000 1.121 83 E HN 0.644 nan 8.360 nan 0.000 0.413 84 S N 4.093 119.879 115.700 0.144 0.000 2.632 84 S HA 0.491 4.961 4.470 0.000 0.000 0.267 84 S C -0.190 174.581 174.600 0.285 0.000 1.276 84 S CA -0.467 57.894 58.200 0.267 0.000 0.998 84 S CB 0.986 64.482 63.200 0.493 0.000 0.953 84 S HN 0.688 nan 8.310 nan 0.000 0.547 85 M N 1.324 121.131 119.600 0.344 0.000 2.421 85 M HA 0.384 4.864 4.480 0.000 0.000 0.287 85 M C -1.783 174.613 176.300 0.160 0.000 1.183 85 M CA -0.250 55.201 55.300 0.252 0.000 0.916 85 M CB 1.867 34.534 32.600 0.111 0.000 1.701 85 M HN 0.741 nan 8.290 nan 0.000 0.470 86 Q N 2.113 121.957 119.800 0.073 0.000 2.648 86 Q HA 0.564 4.904 4.340 0.000 0.000 0.300 86 Q C -1.694 174.277 176.000 -0.048 0.000 0.954 86 Q CA -1.105 54.650 55.803 -0.079 0.000 0.757 86 Q CB 2.269 30.818 28.738 -0.314 0.000 1.482 86 Q HN 0.528 nan 8.270 nan 0.000 0.437 87 L N 0.767 121.948 121.223 -0.070 0.000 2.418 87 L HA 0.321 4.661 4.340 0.000 0.000 0.265 87 L C 0.011 176.853 176.870 -0.047 0.000 1.143 87 L CA -0.255 54.553 54.840 -0.052 0.000 0.809 87 L CB 0.701 42.726 42.059 -0.056 0.000 1.124 87 L HN 0.795 nan 8.230 nan 0.000 0.456 88 c N 3.861 122.442 118.600 -0.032 0.000 2.642 88 c HA 0.137 4.707 4.570 0.000 0.000 0.420 88 c C -1.380 172.679 174.090 -0.051 0.000 1.349 88 c CA -0.788 55.543 56.329 0.003 0.000 1.821 88 c CB -0.211 42.260 42.510 -0.066 0.000 2.637 88 c HN 0.541 nan 8.230 nan 0.000 0.605 89 P HA 0.143 nan 4.420 nan 0.000 0.274 89 P C -0.281 176.748 177.300 -0.451 0.000 1.237 89 P CA 0.165 62.960 63.100 -0.509 0.000 0.793 89 P CB 0.631 31.635 31.700 -1.159 0.000 0.977 90 D N 0.205 120.307 120.400 -0.497 0.000 2.434 90 D HA -0.043 4.597 4.640 0.000 0.000 0.232 90 D C 0.762 176.846 176.300 -0.361 0.000 1.166 90 D CA -0.175 53.650 54.000 -0.292 0.000 0.830 90 D CB -0.689 40.012 40.800 -0.165 0.000 0.960 90 D HN 0.167 nan 8.370 nan 0.000 0.497 91 Y N 0.458 120.382 120.300 -0.626 0.000 2.224 91 Y HA 0.053 4.603 4.550 0.000 0.000 0.289 91 Y C 0.577 175.857 175.900 -1.032 0.000 1.146 91 Y CA 0.164 57.666 58.100 -0.998 0.000 1.182 91 Y CB -0.637 36.805 38.460 -1.698 0.000 0.983 91 Y HN -0.059 nan 8.280 nan 0.000 0.524 92 F N -0.752 118.978 119.950 -0.367 0.000 2.522 92 F HA 0.381 4.908 4.527 0.000 0.000 0.324 92 F C 1.179 176.885 175.800 -0.158 0.000 1.077 92 F CA -1.519 56.277 58.000 -0.340 0.000 0.944 92 F CB 1.077 39.702 39.000 -0.625 0.000 1.175 92 F HN -0.271 nan 8.300 nan 0.000 0.468 93 Q N 0.679 120.538 119.800 0.098 0.000 2.226 93 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 93 Q C 0.744 176.814 176.000 0.117 0.000 0.975 93 Q CA 1.571 57.420 55.803 0.077 0.000 0.866 93 Q CB -0.126 28.645 28.738 0.055 0.000 0.915 93 Q HN 0.690 nan 8.270 nan 0.000 0.440 94 D N -0.823 119.678 120.400 0.169 0.000 2.328 94 D HA -0.022 4.618 4.640 0.000 0.000 0.226 94 D C -0.177 176.356 176.300 0.389 0.000 1.066 94 D CA 0.078 54.205 54.000 0.212 0.000 0.861 94 D CB -0.063 40.837 40.800 0.167 0.000 0.912 94 D HN -0.032 nan 8.370 nan 0.000 0.521 95 F N 1.678 121.658 119.950 0.050 0.000 2.422 95 F HA 0.374 4.901 4.527 0.000 0.000 0.333 95 F C 0.706 176.500 175.800 -0.010 0.000 1.095 95 F CA -1.753 56.260 58.000 0.021 0.000 1.038 95 F CB 1.293 40.291 39.000 -0.002 0.000 1.156 95 F HN -0.078 nan 8.300 nan 0.000 0.483 96 D N 4.609 125.036 120.400 0.045 0.000 2.443 96 D HA 0.317 4.957 4.640 0.000 0.000 0.221 96 D C -1.898 174.391 176.300 -0.018 0.000 1.097 96 D CA -1.572 52.430 54.000 0.004 0.000 0.865 96 D CB 0.769 nan 40.800 nan 0.000 1.034 96 D HN 0.325 nan 8.370 nan 0.000 0.511 97 P HA -0.137 nan 4.420 nan 0.000 0.228 97 P C 1.399 178.678 177.300 -0.034 0.000 1.151 97 P CA 1.210 64.293 63.100 -0.028 0.000 0.770 97 P CB 0.223 31.903 31.700 -0.034 0.000 0.786 98 S N -2.346 113.337 115.700 -0.028 0.000 2.528 98 S HA 0.042 4.512 4.470 0.000 0.000 0.219 98 S C 0.917 175.498 174.600 -0.031 0.000 0.985 98 S CA -0.077 58.107 58.200 -0.026 0.000 0.914 98 S CB -0.460 62.729 63.200 -0.019 0.000 0.776 98 S HN -0.009 nan 8.310 nan 0.000 0.526 99 E N 2.273 122.448 120.200 -0.042 0.000 2.374 99 E HA 0.569 4.919 4.350 0.000 0.000 0.260 99 E C -0.067 176.504 176.600 -0.047 0.000 1.101 99 E CA 0.094 56.463 56.400 -0.051 0.000 0.907 99 E CB 0.665 30.317 29.700 -0.080 0.000 1.014 99 E HN 0.463 nan 8.360 nan 0.000 0.427 100 K N 1.319 121.695 120.400 -0.040 0.000 2.123 100 K HA 0.624 4.944 4.320 0.000 0.000 0.259 100 K C -0.777 175.800 176.600 -0.038 0.000 0.960 100 K CA -0.598 55.673 56.287 -0.028 0.000 0.872 100 K CB 1.373 33.864 32.500 -0.014 0.000 1.079 100 K HN 0.342 nan 8.250 nan 0.000 0.440 101 V N 2.004 121.905 119.914 -0.021 0.000 2.513 101 V HA 0.719 4.839 4.120 0.000 0.000 0.299 101 V C 0.392 176.497 176.094 0.018 0.000 1.035 101 V CA -0.296 61.962 62.300 -0.070 0.000 0.889 101 V CB 1.732 33.510 31.823 -0.075 0.000 0.988 101 V HN 1.116 nan 8.190 nan 0.000 0.440 102 T N 1.363 115.840 114.554 -0.127 0.000 2.907 102 T HA 0.751 5.101 4.350 0.000 0.000 0.292 102 T C -0.940 173.518 174.700 -0.404 0.000 1.043 102 T CA -0.884 61.135 62.100 -0.134 0.000 1.003 102 T CB 2.258 71.068 68.868 -0.096 0.000 1.084 102 T HN 0.649 nan 8.240 nan 0.000 0.483 103 K N 2.308 122.410 120.400 -0.497 0.000 2.553 103 K HA 0.546 4.866 4.320 0.000 0.000 0.250 103 K C -1.474 175.031 176.600 -0.159 0.000 0.953 103 K CA -0.791 55.113 56.287 -0.638 0.000 0.800 103 K CB 1.693 33.205 32.500 -1.648 0.000 1.243 103 K HN 0.714 nan 8.250 nan 0.000 0.435 104 I N 3.391 123.956 120.570 -0.009 0.000 2.353 104 I HA 0.222 4.392 4.170 0.000 0.000 0.293 104 I C -0.064 176.213 176.117 0.267 0.000 0.992 104 I CA -0.801 60.550 61.300 0.085 0.000 1.268 104 I CB 1.427 39.359 38.000 -0.113 0.000 1.387 104 I HN 0.581 nan 8.210 nan 0.000 0.478 105 c N 6.753 125.379 118.600 0.044 0.000 2.273 105 c HA 0.378 4.948 4.570 0.000 0.000 0.328 105 c C 0.138 174.170 174.090 -0.098 0.000 1.275 105 c CA -0.691 55.495 56.329 -0.238 0.000 1.704 105 c CB -0.206 41.967 42.510 -0.560 0.000 2.326 105 c HN 0.675 nan 8.230 nan 0.000 0.517 106 D N 3.360 123.727 120.400 -0.056 0.000 2.361 106 D HA 0.260 4.900 4.640 0.000 0.000 0.239 106 D C 1.344 177.609 176.300 -0.058 0.000 1.200 106 D CA 0.622 54.615 54.000 -0.010 0.000 0.915 106 D CB 0.772 41.581 40.800 0.015 0.000 1.170 106 D HN 0.827 nan 8.370 nan 0.000 0.444 107 Q N 1.090 120.872 119.800 -0.030 0.000 2.181 107 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 107 Q C 1.155 177.124 176.000 -0.052 0.000 0.980 107 Q CA 2.133 57.914 55.803 -0.035 0.000 0.862 107 Q CB -0.787 27.939 28.738 -0.019 0.000 0.905 107 Q HN 0.682 nan 8.270 nan 0.000 0.429 108 D N -2.290 118.075 120.400 -0.058 0.000 2.349 108 D HA 0.267 4.907 4.640 0.000 0.000 0.224 108 D C 1.079 177.310 176.300 -0.115 0.000 1.029 108 D CA 0.660 54.617 54.000 -0.071 0.000 0.879 108 D CB -0.505 40.261 40.800 -0.056 0.000 0.906 108 D HN 0.920 nan 8.370 nan 0.000 0.528 109 G N 0.382 109.091 108.800 -0.151 0.000 2.198 109 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 109 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 109 G C -0.410 174.324 174.900 -0.276 0.000 1.042 109 G CA -0.242 44.714 45.100 -0.241 0.000 0.791 109 G HN 0.407 nan 8.290 nan 0.000 0.502 110 N N -0.581 117.994 118.700 -0.210 0.000 2.314 110 N HA 0.433 5.173 4.740 0.000 0.000 0.294 110 N C 0.006 175.457 175.510 -0.099 0.000 1.029 110 N CA -0.601 52.365 53.050 -0.139 0.000 0.845 110 N CB 0.922 39.377 38.487 -0.053 0.000 1.321 110 N HN 0.295 nan 8.380 nan 0.000 0.481 111 W N 1.673 122.981 121.300 0.012 0.000 2.231 111 W HA 0.086 4.746 4.660 -0.000 0.000 0.341 111 W C 1.049 177.613 176.519 0.075 0.000 1.298 111 W CA -0.401 56.961 57.345 0.029 0.000 1.266 111 W CB 0.213 29.671 29.460 -0.004 0.000 1.172 111 W HN 0.381 nan 8.180 nan 0.000 0.568 112 F N 4.468 124.571 119.950 0.256 0.000 2.629 112 F HA 0.059 4.586 4.527 0.000 0.000 0.377 112 F C 0.575 176.483 175.800 0.181 0.000 1.101 112 F CA 0.258 58.356 58.000 0.163 0.000 1.301 112 F CB 0.367 39.461 39.000 0.157 0.000 1.062 112 F HN 0.249 nan 8.300 nan 0.000 0.583 113 R N 4.719 124.846 120.500 -0.621 0.000 2.494 113 R HA 0.162 4.502 4.340 0.000 0.000 0.305 113 R C -0.685 175.073 176.300 -0.902 0.000 0.959 113 R CA -1.052 54.768 56.100 -0.466 0.000 0.864 113 R CB 1.075 31.230 30.300 -0.242 0.000 1.159 113 R HN 0.641 nan 8.270 nan 0.000 0.446 114 H N 5.526 124.289 119.070 -0.512 0.000 3.004 114 H HA 0.023 4.579 4.556 0.000 0.000 0.316 114 H C -1.486 173.621 175.328 -0.367 0.000 1.014 114 H CA -1.260 54.500 56.048 -0.480 0.000 1.454 114 H CB 1.358 30.805 29.762 -0.526 0.000 1.472 114 H HN 0.411 nan 8.280 nan 0.000 0.571 115 P HA -0.111 nan 4.420 nan 0.000 0.220 115 P C 0.998 178.288 177.300 -0.018 0.000 1.148 115 P CA 1.387 64.384 63.100 -0.171 0.000 0.803 115 P CB 0.181 31.771 31.700 -0.183 0.000 0.782 116 A N 0.605 123.531 122.820 0.176 0.000 1.930 116 A HA -0.074 4.246 4.320 0.000 0.000 0.215 116 A C 2.332 179.922 177.584 0.010 0.000 1.176 116 A CA 2.065 54.162 52.037 0.101 0.000 0.632 116 A CB -0.996 18.068 19.000 0.108 0.000 0.819 116 A HN 0.397 nan 8.150 nan 0.000 0.445 117 S N -2.372 113.324 115.700 -0.006 0.000 2.527 117 S HA 0.283 4.753 4.470 0.000 0.000 0.227 117 S C 1.049 175.628 174.600 -0.036 0.000 1.059 117 S CA 1.381 59.544 58.200 -0.062 0.000 0.919 117 S CB -0.736 62.388 63.200 -0.126 0.000 0.805 117 S HN 1.884 nan 8.310 nan 0.000 0.500 118 N N 0.674 119.352 118.700 -0.037 0.000 2.818 118 N HA -0.201 4.540 4.740 0.000 0.000 0.250 118 N C 0.061 175.555 175.510 -0.028 0.000 1.108 118 N CA 1.141 54.158 53.050 -0.054 0.000 0.745 118 N CB -2.326 36.133 38.487 -0.045 0.000 1.104 118 N HN 0.807 nan 8.380 nan 0.000 0.557 119 R N 0.699 121.202 120.500 0.005 0.000 2.407 119 R HA 0.492 4.832 4.340 0.000 0.000 0.303 119 R C -0.260 176.106 176.300 0.109 0.000 0.981 119 R CA 0.224 56.357 56.100 0.054 0.000 0.905 119 R CB 0.698 31.045 30.300 0.079 0.000 1.099 119 R HN 0.370 nan 8.270 nan 0.000 0.459 120 T N 4.171 118.783 114.554 0.096 0.000 2.831 120 T HA -0.058 4.292 4.350 0.000 0.000 0.291 120 T C -0.869 173.964 174.700 0.221 0.000 0.981 120 T CA 0.612 62.789 62.100 0.129 0.000 1.174 120 T CB 0.009 68.929 68.868 0.086 0.000 0.929 120 T HN 0.474 nan 8.240 nan 0.000 0.532 121 W N 3.150 124.497 121.300 0.078 0.000 2.683 121 W HA 0.444 5.104 4.660 0.000 0.000 0.329 121 W C -0.567 176.007 176.519 0.091 0.000 1.037 121 W CA -0.560 56.863 57.345 0.130 0.000 1.232 121 W CB 1.387 31.010 29.460 0.272 0.000 1.390 121 W HN 0.465 nan 8.180 nan 0.000 0.465 122 T N 4.979 119.207 114.554 -0.543 0.000 2.867 122 T HA 0.132 4.482 4.350 0.000 0.000 0.282 122 T C -0.337 173.562 174.700 -1.336 0.000 1.000 122 T CA -0.589 61.052 62.100 -0.765 0.000 1.042 122 T CB 0.829 69.341 68.868 -0.593 0.000 0.973 122 T HN 0.309 nan 8.240 nan 0.000 0.465 123 N N 2.021 120.081 118.700 -1.068 0.000 2.448 123 N HA 0.104 4.844 4.740 0.000 0.000 0.250 123 N C -0.651 174.506 175.510 -0.589 0.000 1.136 123 N CA 0.016 52.515 53.050 -0.918 0.000 0.953 123 N CB -0.019 38.243 38.487 -0.376 0.000 1.251 123 N HN 0.615 nan 8.380 nan 0.000 0.502 124 Y N 0.447 120.568 120.300 -0.298 0.000 2.607 124 Y HA 0.023 4.573 4.550 0.000 0.000 0.266 124 Y C 2.200 178.074 175.900 -0.044 0.000 1.178 124 Y CA -0.117 57.946 58.100 -0.062 0.000 1.226 124 Y CB 0.398 38.961 38.460 0.172 0.000 1.144 124 Y HN 0.475 nan 8.280 nan 0.000 0.528 125 T N -2.691 111.921 114.554 0.097 0.000 2.759 125 T HA -0.214 4.136 4.350 0.000 0.000 0.269 125 T C 1.612 176.330 174.700 0.031 0.000 1.042 125 T CA 1.288 63.459 62.100 0.119 0.000 1.140 125 T CB 0.021 69.001 68.868 0.187 0.000 0.864 125 T HN 0.173 nan 8.240 nan 0.000 0.455 126 Q N 0.132 119.922 119.800 -0.017 0.000 2.378 126 Q HA 0.147 4.487 4.340 0.000 0.000 0.205 126 Q C 2.621 178.539 176.000 -0.135 0.000 0.954 126 Q CA 0.568 56.339 55.803 -0.054 0.000 0.901 126 Q CB -1.077 27.636 28.738 -0.043 0.000 0.981 126 Q HN 0.681 nan 8.270 nan 0.000 0.483 127 c N 0.760 119.205 118.600 -0.259 0.000 2.425 127 c HA -0.072 4.498 4.570 0.000 0.000 0.277 127 c C 1.593 175.352 174.090 -0.552 0.000 1.280 127 c CA 0.149 56.127 56.329 -0.586 0.000 1.744 127 c CB -1.145 40.626 42.510 -1.230 0.000 1.989 127 c HN 0.512 nan 8.230 nan 0.000 0.491 128 N N 0.000 118.505 118.700 -0.325 0.000 1.763 128 N HA 0.000 4.740 4.740 0.000 0.000 0.220 128 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 128 N CB 0.000 38.513 38.487 0.042 0.000 1.341 128 N HN 0.000 nan 8.380 nan 0.000 0.667