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 3er7_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTLDRYFDLF DASRTDEKAF DDLISLFSDE ITFVLNGQEQ HGIDAWKQFV DATA SEQUENCE RXVFTANQDI KHXYAGWVPS ETGDTXETRW AVCGKSADGS VFTQDGTDIA DATA SEQUENCE RLNADGKIVY LANVPDDT 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.655 174.700 -0.075 0.000 1.109 5 T CA 0.000 62.080 62.100 -0.034 0.000 1.349 5 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 6 T N 0.897 115.364 114.554 -0.144 0.000 2.720 6 T HA -0.086 4.265 4.350 0.000 0.000 0.268 6 T C 1.943 176.491 174.700 -0.253 0.000 1.037 6 T CA 1.592 63.574 62.100 -0.197 0.000 1.144 6 T CB -0.752 67.957 68.868 -0.265 0.000 0.864 6 T HN 0.577 nan 8.240 nan 0.000 0.444 7 L N 0.796 121.785 121.223 -0.390 0.000 2.141 7 L HA -0.028 4.312 4.340 0.000 0.000 0.209 7 L C 2.673 179.448 176.870 -0.158 0.000 1.094 7 L CA 1.471 55.939 54.840 -0.619 0.000 0.763 7 L CB -0.528 40.696 42.059 -1.392 0.000 0.908 7 L HN 0.266 nan 8.230 nan 0.000 0.437 8 D N -0.019 120.400 120.400 0.032 0.000 2.269 8 D HA -0.096 4.544 4.640 0.000 0.000 0.208 8 D C 2.200 178.637 176.300 0.228 0.000 0.963 8 D CA 0.822 55.000 54.000 0.297 0.000 0.864 8 D CB 0.070 41.061 40.800 0.318 0.000 0.936 8 D HN 0.329 nan 8.370 nan 0.000 0.505 9 R N -0.533 120.032 120.500 0.108 0.000 2.240 9 R HA -0.044 4.296 4.340 0.000 0.000 0.203 9 R C 1.995 178.344 176.300 0.082 0.000 1.011 9 R CA 0.038 56.195 56.100 0.095 0.000 1.007 9 R CB -0.161 30.162 30.300 0.038 0.000 0.911 9 R HN 0.202 nan 8.270 nan 0.000 0.468 10 Y N 1.054 121.296 120.300 -0.097 0.000 2.053 10 Y HA -0.295 4.255 4.550 0.000 0.000 0.277 10 Y C 1.640 177.456 175.900 -0.140 0.000 1.159 10 Y CA 1.642 59.629 58.100 -0.188 0.000 1.125 10 Y CB -0.420 37.794 38.460 -0.410 0.000 0.969 10 Y HN -0.136 nan 8.280 nan 0.000 0.492 11 F N 0.617 120.497 119.950 -0.116 0.000 2.113 11 F HA -0.183 4.344 4.527 0.001 0.000 0.297 11 F C 2.317 178.075 175.800 -0.070 0.000 1.103 11 F CA 1.806 59.664 58.000 -0.236 0.000 1.248 11 F CB -0.744 38.201 39.000 -0.092 0.000 0.999 11 F HN 0.065 nan 8.300 nan 0.000 0.475 12 D N 0.234 120.771 120.400 0.228 0.000 2.144 12 D HA -0.123 4.517 4.640 0.000 0.000 0.199 12 D C 2.464 178.831 176.300 0.113 0.000 0.984 12 D CA 0.992 55.103 54.000 0.186 0.000 0.834 12 D CB -0.506 40.406 40.800 0.186 0.000 0.955 12 D HN 0.233 nan 8.370 nan 0.000 0.465 13 L N -0.281 120.976 121.223 0.057 0.000 2.083 13 L HA -0.156 4.184 4.340 0.000 0.000 0.209 13 L C 2.318 179.202 176.870 0.023 0.000 1.083 13 L CA 0.617 55.473 54.840 0.026 0.000 0.752 13 L CB -0.317 41.747 42.059 0.008 0.000 0.899 13 L HN -0.032 nan 8.230 nan 0.000 0.433 14 F N 1.334 121.172 119.950 -0.186 0.000 2.075 14 F HA -0.268 4.259 4.527 0.000 0.000 0.297 14 F C 2.273 178.135 175.800 0.102 0.000 1.113 14 F CA 1.878 59.791 58.000 -0.145 0.000 1.218 14 F CB -0.241 38.441 39.000 -0.530 0.000 0.984 14 F HN 0.127 nan 8.300 nan 0.000 0.472 15 D N 0.218 120.861 120.400 0.404 0.000 2.117 15 D HA -0.134 4.506 4.640 0.000 0.000 0.197 15 D C 2.320 178.675 176.300 0.092 0.000 0.987 15 D CA 1.470 55.681 54.000 0.351 0.000 0.829 15 D CB -0.723 40.261 40.800 0.306 0.000 0.961 15 D HN 0.365 nan 8.370 nan 0.000 0.460 16 A N 0.914 123.767 122.820 0.054 0.000 2.015 16 A HA -0.132 4.188 4.320 0.000 0.000 0.219 16 A C 2.235 179.752 177.584 -0.112 0.000 1.163 16 A CA 1.811 53.834 52.037 -0.023 0.000 0.646 16 A CB -0.524 18.483 19.000 0.012 0.000 0.806 16 A HN 0.296 nan 8.150 nan 0.000 0.448 17 S N -0.261 115.364 115.700 -0.125 0.000 2.474 17 S HA -0.172 4.299 4.470 0.000 0.000 0.235 17 S C 1.908 176.192 174.600 -0.528 0.000 0.997 17 S CA 1.052 59.166 58.200 -0.145 0.000 0.949 17 S CB -0.470 62.754 63.200 0.041 0.000 0.766 17 S HN 0.646 nan 8.310 nan 0.000 0.517 18 R N 1.518 121.393 120.500 -1.041 0.000 2.096 18 R HA -0.094 4.246 4.340 0.000 0.000 0.235 18 R C 1.715 177.664 176.300 -0.586 0.000 1.127 18 R CA 1.888 57.129 56.100 -1.431 0.000 0.968 18 R CB -0.442 29.184 30.300 -1.124 0.000 0.861 18 R HN 0.690 nan 8.270 nan 0.000 0.440 19 T N -3.668 110.673 114.554 -0.355 0.000 3.043 19 T HA 0.166 4.516 4.350 0.000 0.000 0.272 19 T C -0.278 174.337 174.700 -0.141 0.000 0.990 19 T CA -0.597 61.380 62.100 -0.204 0.000 0.897 19 T CB 0.574 69.355 68.868 -0.144 0.000 1.111 19 T HN -0.008 nan 8.240 nan 0.000 0.529 20 D N 1.506 121.827 120.400 -0.132 0.000 2.736 20 D HA 0.133 4.773 4.640 0.000 0.000 0.243 20 D C 0.944 177.223 176.300 -0.035 0.000 1.304 20 D CA -0.318 53.640 54.000 -0.070 0.000 0.934 20 D CB 2.183 42.957 40.800 -0.044 0.000 1.382 20 D HN 0.382 nan 8.370 nan 0.000 0.571 21 E N 2.781 122.961 120.200 -0.034 0.000 2.204 21 E HA -0.173 4.177 4.350 0.000 0.000 0.195 21 E C 0.857 177.503 176.600 0.076 0.000 0.990 21 E CA 0.729 57.131 56.400 0.003 0.000 0.821 21 E CB 0.181 29.856 29.700 -0.042 0.000 0.750 21 E HN 0.345 nan 8.360 nan 0.000 0.477 22 K N 0.921 121.346 120.400 0.041 0.000 2.057 22 K HA -0.046 4.274 4.320 0.000 0.000 0.206 22 K C 2.332 178.968 176.600 0.060 0.000 1.050 22 K CA 1.215 57.531 56.287 0.049 0.000 0.935 22 K CB -0.182 32.334 32.500 0.026 0.000 0.715 22 K HN 0.190 nan 8.250 nan 0.000 0.439 23 A N 1.058 123.908 122.820 0.050 0.000 1.902 23 A HA -0.181 4.139 4.320 0.000 0.000 0.217 23 A C 2.002 179.626 177.584 0.068 0.000 1.181 23 A CA 1.171 53.234 52.037 0.043 0.000 0.623 23 A CB -0.724 18.286 19.000 0.016 0.000 0.818 23 A HN 0.353 nan 8.150 nan 0.000 0.443 24 F N 1.267 121.188 119.950 -0.048 0.000 2.095 24 F HA -0.231 4.296 4.527 0.000 0.000 0.298 24 F C 1.826 177.629 175.800 0.006 0.000 1.104 24 F CA 2.258 60.235 58.000 -0.039 0.000 1.232 24 F CB -0.128 38.836 39.000 -0.061 0.000 0.987 24 F HN 0.243 nan 8.300 nan 0.000 0.475 25 D N 0.298 120.816 120.400 0.196 0.000 2.117 25 D HA -0.170 4.470 4.640 0.000 0.000 0.197 25 D C 1.868 178.183 176.300 0.025 0.000 0.987 25 D CA 1.526 55.590 54.000 0.107 0.000 0.829 25 D CB -0.565 40.309 40.800 0.124 0.000 0.961 25 D HN 0.350 nan 8.370 nan 0.000 0.460 26 D N 0.223 120.639 120.400 0.026 0.000 2.117 26 D HA -0.111 4.530 4.640 0.000 0.000 0.197 26 D C 2.189 178.497 176.300 0.014 0.000 0.987 26 D CA 0.243 54.253 54.000 0.018 0.000 0.829 26 D CB -0.409 40.403 40.800 0.021 0.000 0.961 26 D HN 0.127 nan 8.370 nan 0.000 0.460 27 L N 0.838 122.057 121.223 -0.006 0.000 1.990 27 L HA -0.190 4.150 4.340 0.000 0.000 0.213 27 L C 1.940 178.903 176.870 0.155 0.000 1.072 27 L CA 1.482 56.350 54.840 0.048 0.000 0.755 27 L CB -0.525 41.505 42.059 -0.048 0.000 0.889 27 L HN -0.070 nan 8.230 nan 0.000 0.432 28 I N 0.075 120.630 120.570 -0.025 0.000 2.264 28 I HA -0.254 3.916 4.170 0.000 0.000 0.248 28 I C 2.784 178.990 176.117 0.148 0.000 1.111 28 I CA 1.672 63.000 61.300 0.045 0.000 1.382 28 I CB -1.840 36.088 38.000 -0.120 0.000 1.060 28 I HN 0.583 nan 8.210 nan 0.000 0.418 29 S N 0.481 116.224 115.700 0.072 0.000 2.469 29 S HA -0.084 4.386 4.470 0.000 0.000 0.238 29 S C 1.866 176.469 174.600 0.004 0.000 0.998 29 S CA 0.675 58.900 58.200 0.041 0.000 0.957 29 S CB -0.779 62.431 63.200 0.016 0.000 0.764 29 S HN 0.518 nan 8.310 nan 0.000 0.514 30 L N -0.743 120.471 121.223 -0.015 0.000 2.395 30 L HA 0.275 4.615 4.340 0.000 0.000 0.218 30 L C 0.110 176.720 176.870 -0.433 0.000 1.130 30 L CA 0.237 54.929 54.840 -0.246 0.000 0.826 30 L CB -0.372 41.458 42.059 -0.382 0.000 0.941 30 L HN 0.250 nan 8.230 nan 0.000 0.451 31 F N -0.707 119.132 119.950 -0.185 0.000 2.425 31 F HA 0.289 4.816 4.527 -0.000 0.000 0.331 31 F C 0.928 176.640 175.800 -0.146 0.000 1.085 31 F CA -0.575 57.285 58.000 -0.234 0.000 1.028 31 F CB 1.408 40.194 39.000 -0.356 0.000 1.177 31 F HN -0.312 nan 8.300 nan 0.000 0.487 32 S N 0.819 116.541 115.700 0.037 0.000 2.576 32 S HA 0.058 4.528 4.470 0.000 0.000 0.276 32 S C 0.789 175.434 174.600 0.075 0.000 1.339 32 S CA -0.603 57.617 58.200 0.034 0.000 1.039 32 S CB 0.555 63.764 63.200 0.014 0.000 0.902 32 S HN 0.633 nan 8.310 nan 0.000 0.516 33 D N 1.575 122.012 120.400 0.060 0.000 2.309 33 D HA -0.021 4.619 4.640 0.000 0.000 0.212 33 D C 1.009 177.361 176.300 0.086 0.000 0.968 33 D CA 0.925 54.967 54.000 0.071 0.000 0.882 33 D CB 0.120 40.954 40.800 0.057 0.000 0.918 33 D HN 0.541 nan 8.370 nan 0.000 0.503 34 E N 0.162 120.411 120.200 0.081 0.000 2.437 34 E HA 0.040 4.390 4.350 0.000 0.000 0.189 34 E C 0.465 177.148 176.600 0.138 0.000 1.054 34 E CA -0.466 55.995 56.400 0.101 0.000 0.874 34 E CB -0.125 29.619 29.700 0.073 0.000 1.011 34 E HN 0.276 nan 8.360 nan 0.000 0.474 35 I N 1.995 122.645 120.570 0.134 0.000 2.906 35 I HA -0.133 4.037 4.170 0.000 0.000 0.301 35 I C -0.270 175.971 176.117 0.206 0.000 1.221 35 I CA 0.784 62.171 61.300 0.145 0.000 1.435 35 I CB 0.391 38.443 38.000 0.086 0.000 1.345 35 I HN -0.205 nan 8.210 nan 0.000 0.558 36 T N 9.459 124.112 114.554 0.165 0.000 2.771 36 T HA 0.599 4.949 4.350 0.000 0.000 0.281 36 T C -0.651 174.002 174.700 -0.078 0.000 0.982 36 T CA -0.146 61.978 62.100 0.040 0.000 0.978 36 T CB 0.268 69.241 68.868 0.175 0.000 0.930 36 T HN 0.391 nan 8.240 nan 0.000 0.447 37 F N 1.138 120.899 119.950 -0.314 0.000 2.576 37 F HA 0.887 5.414 4.527 0.000 0.000 0.313 37 F C -1.349 174.271 175.800 -0.301 0.000 1.078 37 F CA -1.466 56.328 58.000 -0.342 0.000 0.921 37 F CB 1.027 39.908 39.000 -0.197 0.000 1.232 37 F HN 0.220 nan 8.300 nan 0.000 0.459 38 V N 3.808 123.611 119.914 -0.185 0.000 2.588 38 V HA 0.601 4.721 4.120 0.000 0.000 0.304 38 V C -0.612 175.440 176.094 -0.069 0.000 1.042 38 V CA -0.728 61.465 62.300 -0.178 0.000 0.877 38 V CB 1.667 33.418 31.823 -0.120 0.000 0.996 38 V HN 0.798 nan 8.190 nan 0.000 0.425 39 L N 3.217 124.386 121.223 -0.089 0.000 2.409 39 L HA 0.585 4.925 4.340 0.000 0.000 0.272 39 L C 0.784 177.648 176.870 -0.009 0.000 0.980 39 L CA -0.096 54.719 54.840 -0.042 0.000 0.826 39 L CB 1.793 43.790 42.059 -0.105 0.000 1.268 39 L HN 0.906 nan 8.230 nan 0.000 0.407 40 N N 1.504 120.227 118.700 0.038 0.000 2.721 40 N HA -0.151 4.589 4.740 0.000 0.000 0.249 40 N C 1.209 176.732 175.510 0.023 0.000 1.072 40 N CA 1.409 54.483 53.050 0.041 0.000 0.710 40 N CB -1.976 nan 38.487 nan 0.000 0.993 40 N HN 1.550 nan 8.380 nan 0.000 0.547 41 G N -3.824 104.990 108.800 0.022 0.000 2.168 41 G HA2 -0.009 3.952 3.960 0.000 0.000 0.263 41 G HA3 -0.009 3.952 3.960 0.000 0.000 0.263 41 G C 0.036 174.929 174.900 -0.013 0.000 0.977 41 G CA 1.113 46.222 45.100 0.015 0.000 0.659 41 G HN 1.892 nan 8.290 nan 0.000 0.533 42 Q N -0.313 119.462 119.800 -0.042 0.000 2.307 42 Q HA 0.587 4.927 4.340 0.000 0.000 0.262 42 Q C -0.017 175.886 176.000 -0.162 0.000 0.961 42 Q CA -0.519 55.238 55.803 -0.076 0.000 0.882 42 Q CB 2.078 30.777 28.738 -0.065 0.000 1.264 42 Q HN 0.596 nan 8.270 nan 0.000 0.446 43 E N 1.504 121.598 120.200 -0.176 0.000 2.283 43 E HA 0.272 4.623 4.350 0.000 0.000 0.278 43 E C -0.617 175.698 176.600 -0.474 0.000 1.027 43 E CA -0.052 56.159 56.400 -0.316 0.000 0.843 43 E CB 0.809 30.390 29.700 -0.197 0.000 1.062 43 E HN 0.505 nan 8.360 nan 0.000 0.401 44 Q N 1.972 121.261 119.800 -0.852 0.000 2.458 44 Q HA 0.433 4.773 4.340 0.000 0.000 0.282 44 Q C -1.112 174.277 176.000 -1.018 0.000 1.106 44 Q CA -0.957 54.304 55.803 -0.903 0.000 0.814 44 Q CB 2.232 30.292 28.738 -1.130 0.000 1.425 44 Q HN 0.559 nan 8.270 nan 0.000 0.437 45 H N -0.511 118.441 119.070 -0.198 0.000 2.806 45 H HA 0.595 5.151 4.556 0.000 0.000 0.367 45 H C -0.131 175.283 175.328 0.144 0.000 1.136 45 H CA -0.063 55.989 56.048 0.008 0.000 1.178 45 H CB 2.076 31.841 29.762 0.005 0.000 1.718 45 H HN 0.907 nan 8.280 nan 0.000 0.540 46 G N 1.309 110.298 108.800 0.314 0.000 2.663 46 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 46 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 46 G C 0.585 175.639 174.900 0.256 0.000 1.246 46 G CA -0.283 44.962 45.100 0.242 0.000 0.795 46 G HN 0.605 nan 8.290 nan 0.000 0.627 47 I N 0.457 121.126 120.570 0.165 0.000 2.394 47 I HA -0.112 4.058 4.170 0.000 0.000 0.251 47 I C 2.316 178.528 176.117 0.158 0.000 1.136 47 I CA 1.563 62.944 61.300 0.136 0.000 1.425 47 I CB -0.182 37.871 38.000 0.089 0.000 1.079 47 I HN 0.580 nan 8.210 nan 0.000 0.425 48 D N 1.179 121.667 120.400 0.147 0.000 2.097 48 D HA -0.159 4.481 4.640 0.000 0.000 0.195 48 D C 2.262 178.654 176.300 0.153 0.000 0.989 48 D CA 1.570 55.647 54.000 0.128 0.000 0.827 48 D CB -0.222 40.642 40.800 0.106 0.000 0.966 48 D HN 0.317 nan 8.370 nan 0.000 0.456 49 A N 0.800 123.757 122.820 0.228 0.000 1.933 49 A HA -0.178 4.143 4.320 0.000 0.000 0.218 49 A C 2.138 179.934 177.584 0.353 0.000 1.175 49 A CA 1.235 53.460 52.037 0.313 0.000 0.628 49 A CB -1.165 18.060 19.000 0.375 0.000 0.814 49 A HN 0.481 nan 8.150 nan 0.000 0.444 50 W N 1.057 122.373 121.300 0.028 0.000 2.355 50 W HA -0.187 4.473 4.660 0.000 0.000 0.309 50 W C 1.833 178.222 176.519 -0.217 0.000 1.206 50 W CA 2.047 59.106 57.345 -0.476 0.000 1.284 50 W CB -0.285 28.715 29.460 -0.767 0.000 1.145 50 W HN 0.323 nan 8.180 nan 0.000 0.502 51 K N 0.267 120.563 120.400 -0.174 0.000 2.063 51 K HA -0.258 4.062 4.320 0.000 0.000 0.208 51 K C 2.123 178.664 176.600 -0.100 0.000 1.048 51 K CA 2.115 58.333 56.287 -0.115 0.000 0.928 51 K CB -0.480 32.092 32.500 0.119 0.000 0.713 51 K HN 0.294 nan 8.250 nan 0.000 0.442 52 Q N -0.251 119.526 119.800 -0.037 0.000 2.124 52 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 52 Q C 1.950 177.898 176.000 -0.086 0.000 0.977 52 Q CA 1.571 57.359 55.803 -0.025 0.000 0.850 52 Q CB -0.203 28.562 28.738 0.045 0.000 0.901 52 Q HN 0.296 nan 8.270 nan 0.000 0.429 53 F N 0.616 120.414 119.950 -0.254 0.000 2.102 53 F HA -0.206 4.321 4.527 0.000 0.000 0.298 53 F C 1.882 177.399 175.800 -0.473 0.000 1.105 53 F CA 1.151 58.959 58.000 -0.321 0.000 1.239 53 F CB -0.439 38.339 39.000 -0.370 0.000 0.991 53 F HN -0.197 nan 8.300 nan 0.000 0.474 54 V N 1.516 120.816 119.914 -1.023 0.000 2.332 54 V HA -0.228 3.892 4.120 0.000 0.000 0.248 54 V C 1.843 177.470 176.094 -0.779 0.000 1.055 54 V CA 1.341 62.969 62.300 -1.120 0.000 1.038 54 V CB -0.860 30.424 31.823 -0.899 0.000 0.651 54 V HN 0.148 nan 8.190 nan 0.000 0.450 58 F N 2.159 122.032 119.950 -0.128 0.000 2.615 58 F HA 0.044 4.571 4.527 0.000 0.000 0.297 58 F C 2.499 178.259 175.800 -0.066 0.000 1.124 58 F CA 1.584 59.536 58.000 -0.079 0.000 1.451 58 F CB -0.965 37.970 39.000 -0.108 0.000 1.103 58 F HN 0.393 nan 8.300 nan 0.000 0.569 59 T N -2.711 111.869 114.554 0.044 0.000 2.978 59 T HA 0.131 4.481 4.350 0.000 0.000 0.262 59 T C 2.173 176.883 174.700 0.018 0.000 1.063 59 T CA 0.751 62.863 62.100 0.021 0.000 1.140 59 T CB -0.557 68.301 68.868 -0.016 0.000 0.886 59 T HN 0.115 nan 8.240 nan 0.000 0.470 60 A N 2.022 124.838 122.820 -0.007 0.000 2.067 60 A HA 0.147 4.467 4.320 0.000 0.000 0.219 60 A C 0.985 178.602 177.584 0.054 0.000 1.158 60 A CA 0.354 52.392 52.037 0.001 0.000 0.661 60 A CB -0.268 18.709 19.000 -0.039 0.000 0.801 60 A HN 0.564 nan 8.150 nan 0.000 0.452 61 N N -1.180 117.581 118.700 0.102 0.000 2.225 61 N HA 0.263 5.003 4.740 0.000 0.000 0.298 61 N C -0.183 175.417 175.510 0.150 0.000 1.076 61 N CA -0.388 52.761 53.050 0.165 0.000 0.792 61 N CB 1.523 40.155 38.487 0.242 0.000 1.498 61 N HN 0.254 nan 8.380 nan 0.000 0.474 62 Q N -0.053 119.818 119.800 0.118 0.000 2.245 62 Q HA 0.016 4.357 4.340 0.000 0.000 0.201 62 Q C -0.526 175.518 176.000 0.074 0.000 0.955 62 Q CA 1.078 56.927 55.803 0.078 0.000 0.870 62 Q CB 0.288 29.057 28.738 0.052 0.000 0.945 62 Q HN 0.493 nan 8.270 nan 0.000 0.461 63 D N -1.135 119.323 120.400 0.095 0.000 2.706 63 D HA 0.479 5.119 4.640 0.000 0.000 0.225 63 D C -1.843 174.510 176.300 0.088 0.000 1.241 63 D CA -0.526 53.517 54.000 0.073 0.000 0.784 63 D CB 1.794 42.605 40.800 0.020 0.000 1.521 63 D HN -0.018 nan 8.370 nan 0.000 0.461 64 I N 1.369 122.007 120.570 0.113 0.000 2.775 64 I HA 0.513 4.683 4.170 0.000 0.000 0.295 64 I C -1.930 174.245 176.117 0.097 0.000 1.287 64 I CA -0.588 60.769 61.300 0.095 0.000 1.029 64 I CB 1.813 39.961 38.000 0.246 0.000 1.282 64 I HN 0.221 nan 8.210 nan 0.000 0.426 65 K N 4.408 124.796 120.400 -0.020 0.000 2.482 65 K HA 0.605 4.926 4.320 0.000 0.000 0.251 65 K C -1.740 174.823 176.600 -0.060 0.000 0.936 65 K CA -0.439 55.873 56.287 0.041 0.000 0.791 65 K CB 1.152 33.659 32.500 0.012 0.000 1.213 65 K HN 0.608 nan 8.250 nan 0.000 0.428 69 A N 2.319 125.001 122.820 -0.230 0.000 1.874 69 A HA 0.610 4.930 4.320 0.000 0.000 0.214 69 A C 1.185 178.607 177.584 -0.270 0.000 1.189 69 A CA 1.254 53.148 52.037 -0.237 0.000 0.615 69 A CB -0.945 17.972 19.000 -0.138 0.000 0.830 69 A HN 2.315 nan 8.150 nan 0.000 0.443 70 G N -2.982 105.727 108.800 -0.152 0.000 2.277 70 G HA2 0.273 4.233 3.960 0.000 0.000 0.272 70 G HA3 0.273 4.233 3.960 0.000 0.000 0.272 70 G C -1.183 173.786 174.900 0.115 0.000 1.692 70 G CA -0.864 44.249 45.100 0.022 0.000 0.926 70 G HN 0.348 nan 8.290 nan 0.000 0.720 71 W N 1.655 123.133 121.300 0.296 0.000 2.356 71 W HA 0.493 5.154 4.660 0.001 0.000 0.311 71 W C 0.872 177.467 176.519 0.128 0.000 1.328 71 W CA -0.073 57.398 57.345 0.212 0.000 1.251 71 W CB 1.438 31.014 29.460 0.192 0.000 1.280 71 W HN 0.654 nan 8.180 nan 0.000 0.524 72 V N 2.220 122.323 119.914 0.316 0.000 3.001 72 V HA 0.692 4.813 4.120 0.000 0.000 0.314 72 V C -2.490 173.711 176.094 0.178 0.000 1.099 72 V CA -3.533 58.883 62.300 0.194 0.000 0.989 72 V CB 1.508 33.401 31.823 0.116 0.000 1.040 72 V HN 0.237 nan 8.190 nan 0.000 0.434 73 P HA 0.265 nan 4.420 nan 0.000 0.268 73 P C 0.013 177.367 177.300 0.090 0.000 1.205 73 P CA 0.342 63.500 63.100 0.098 0.000 0.771 73 P CB 0.463 32.202 31.700 0.065 0.000 0.858 74 S N 1.279 117.032 115.700 0.088 0.000 2.584 74 S HA 0.207 4.678 4.470 0.000 0.000 0.270 74 S C 1.982 176.611 174.600 0.047 0.000 1.346 74 S CA 0.189 58.433 58.200 0.073 0.000 1.018 74 S CB 0.350 63.595 63.200 0.075 0.000 0.899 74 S HN 0.608 nan 8.310 nan 0.000 0.542 75 E N 0.800 121.023 120.200 0.038 0.000 2.110 75 E HA -0.055 4.295 4.350 0.000 0.000 0.193 75 E C 1.060 177.671 176.600 0.019 0.000 0.988 75 E CA 1.513 57.928 56.400 0.025 0.000 0.804 75 E CB -0.627 29.085 29.700 0.020 0.000 0.745 75 E HN 0.781 nan 8.360 nan 0.000 0.458 76 T N -5.070 109.495 114.554 0.018 0.000 2.901 76 T HA 0.599 4.949 4.350 0.000 0.000 0.293 76 T C 0.755 175.459 174.700 0.006 0.000 1.084 76 T CA 0.299 62.405 62.100 0.009 0.000 1.008 76 T CB 1.624 70.494 68.868 0.004 0.000 1.170 76 T HN 1.740 nan 8.240 nan 0.000 0.509 77 G N 1.866 110.664 108.800 -0.004 0.000 2.725 77 G HA2 -0.044 3.916 3.960 0.000 0.000 0.220 77 G HA3 -0.044 3.916 3.960 0.000 0.000 0.220 77 G C -0.227 174.668 174.900 -0.008 0.000 1.357 77 G CA 0.230 45.321 45.100 -0.015 0.000 0.866 77 G HN 1.395 nan 8.290 nan 0.000 0.548 78 D N -0.321 120.067 120.400 -0.020 0.000 2.525 78 D HA 0.300 4.940 4.640 0.000 0.000 0.229 78 D C 1.258 177.554 176.300 -0.007 0.000 1.202 78 D CA 0.875 54.866 54.000 -0.015 0.000 0.828 78 D CB -0.453 40.330 40.800 -0.027 0.000 1.008 78 D HN 0.895 nan 8.370 nan 0.000 0.493 82 T N 0.169 114.586 114.554 -0.229 0.000 2.916 82 T HA 0.430 4.781 4.350 0.000 0.000 0.305 82 T C -1.090 173.503 174.700 -0.179 0.000 1.119 82 T CA -0.807 61.096 62.100 -0.330 0.000 1.008 82 T CB 1.211 69.608 68.868 -0.785 0.000 1.129 82 T HN 0.417 nan 8.240 nan 0.000 0.480 83 R N 2.854 123.258 120.500 -0.160 0.000 2.594 83 R HA 0.401 4.742 4.340 0.000 0.000 0.272 83 R C -0.174 176.053 176.300 -0.121 0.000 1.074 83 R CA -0.235 55.737 56.100 -0.213 0.000 1.105 83 R CB 0.340 30.529 30.300 -0.185 0.000 1.008 83 R HN 0.720 nan 8.270 nan 0.000 0.472 84 W N -1.233 120.004 121.300 -0.105 0.000 3.083 84 W HA 0.745 5.406 4.660 0.000 0.000 0.333 84 W C -1.628 174.855 176.519 -0.060 0.000 1.217 84 W CA -1.323 55.947 57.345 -0.125 0.000 1.170 84 W CB 1.541 30.940 29.460 -0.101 0.000 1.437 84 W HN 0.567 nan 8.180 nan 0.000 0.557 85 A N 1.835 124.870 122.820 0.359 0.000 2.374 85 A HA 0.741 5.061 4.320 0.000 0.000 0.305 85 A C -1.783 175.952 177.584 0.251 0.000 1.053 85 A CA -0.669 51.521 52.037 0.255 0.000 0.726 85 A CB 1.883 20.929 19.000 0.076 0.000 1.229 85 A HN 0.485 nan 8.150 nan 0.000 0.431 86 V N 1.428 121.482 119.914 0.232 0.000 2.735 86 V HA 0.608 4.728 4.120 0.000 0.000 0.310 86 V C -0.199 175.856 176.094 -0.065 0.000 1.061 86 V CA -0.481 61.811 62.300 -0.014 0.000 0.913 86 V CB 1.627 33.405 31.823 -0.075 0.000 1.005 86 V HN 1.386 nan 8.190 nan 0.000 0.428 87 C N 1.878 121.059 119.300 -0.198 0.000 2.712 87 C HA 1.072 5.532 4.460 0.000 0.000 0.308 87 C C 0.214 174.889 174.990 -0.525 0.000 1.201 87 C CA -0.389 58.424 59.018 -0.341 0.000 1.554 87 C CB 0.698 28.312 27.740 -0.210 0.000 2.117 87 C HN 1.226 nan 8.230 nan 0.000 0.480 88 G N 1.148 109.349 108.800 -0.998 0.000 2.684 88 G HA2 0.675 4.635 3.960 0.000 0.000 0.290 88 G HA3 0.675 4.635 3.960 0.000 0.000 0.290 88 G C -2.222 172.296 174.900 -0.636 0.000 1.425 88 G CA -0.757 43.816 45.100 -0.879 0.000 0.822 88 G HN 0.997 nan 8.290 nan 0.000 0.482 89 K N 0.513 120.825 120.400 -0.146 0.000 2.450 89 K HA 0.558 4.878 4.320 0.000 0.000 0.257 89 K C 0.137 176.855 176.600 0.197 0.000 0.953 89 K CA -0.450 55.859 56.287 0.038 0.000 0.844 89 K CB 1.605 34.111 32.500 0.011 0.000 1.103 89 K HN 0.554 nan 8.250 nan 0.000 0.429 90 S N 2.837 118.704 115.700 0.279 0.000 2.576 90 S HA 0.131 4.601 4.470 0.000 0.000 0.272 90 S C 1.476 176.148 174.600 0.120 0.000 1.352 90 S CA 0.454 58.784 58.200 0.216 0.000 1.021 90 S CB 0.907 64.203 63.200 0.159 0.000 0.887 90 S HN 0.729 nan 8.310 nan 0.000 0.542 91 A N 2.360 125.233 122.820 0.087 0.000 1.986 91 A HA -0.161 4.159 4.320 0.000 0.000 0.220 91 A C 1.528 179.139 177.584 0.045 0.000 1.171 91 A CA 2.153 54.224 52.037 0.056 0.000 0.640 91 A CB -0.913 18.110 19.000 0.038 0.000 0.811 91 A HN 0.971 nan 8.150 nan 0.000 0.451 92 D N -2.700 117.728 120.400 0.047 0.000 2.349 92 D HA 0.293 4.934 4.640 0.000 0.000 0.224 92 D C 1.198 177.523 176.300 0.042 0.000 1.029 92 D CA 1.118 55.140 54.000 0.037 0.000 0.879 92 D CB -0.385 40.433 40.800 0.030 0.000 0.906 92 D HN 0.771 nan 8.370 nan 0.000 0.528 93 G N 0.109 108.941 108.800 0.053 0.000 2.284 93 G HA2 -0.296 3.664 3.960 0.000 0.000 0.230 93 G HA3 -0.296 3.664 3.960 0.000 0.000 0.230 93 G C 0.507 175.443 174.900 0.060 0.000 1.021 93 G CA 0.310 45.439 45.100 0.048 0.000 0.619 93 G HN 0.879 nan 8.290 nan 0.000 0.510 94 S N 0.255 116.001 115.700 0.077 0.000 2.584 94 S HA 0.619 5.089 4.470 0.000 0.000 0.270 94 S C 0.556 175.240 174.600 0.141 0.000 1.346 94 S CA 0.226 58.483 58.200 0.095 0.000 1.018 94 S CB 1.833 65.091 63.200 0.096 0.000 0.899 94 S HN 1.934 nan 8.310 nan 0.000 0.542 95 V N -0.476 119.510 119.914 0.120 0.000 3.019 95 V HA 1.007 5.127 4.120 0.000 0.000 0.317 95 V C -0.580 175.624 176.094 0.184 0.000 1.094 95 V CA -1.236 61.114 62.300 0.082 0.000 1.000 95 V CB 0.855 32.665 31.823 -0.021 0.000 1.060 95 V HN 1.208 nan 8.190 nan 0.000 0.443 96 F N -0.540 119.420 119.950 0.018 0.000 2.713 96 F HA 0.933 5.460 4.527 0.000 0.000 0.311 96 F C -0.557 175.257 175.800 0.024 0.000 1.141 96 F CA -0.099 57.914 58.000 0.022 0.000 0.939 96 F CB 1.306 40.322 39.000 0.026 0.000 1.325 96 F HN 0.914 nan 8.300 nan 0.000 0.453 97 T N -0.917 113.768 114.554 0.218 0.000 2.901 97 T HA 0.720 5.070 4.350 0.000 0.000 0.293 97 T C -1.488 173.392 174.700 0.300 0.000 1.084 97 T CA -0.677 61.511 62.100 0.147 0.000 1.008 97 T CB 2.302 71.207 68.868 0.062 0.000 1.170 97 T HN 1.093 nan 8.240 nan 0.000 0.509 98 Q N 0.040 120.009 119.800 0.281 0.000 2.391 98 Q HA 0.403 4.743 4.340 0.000 0.000 0.279 98 Q C -2.079 174.098 176.000 0.295 0.000 1.028 98 Q CA -0.695 55.299 55.803 0.318 0.000 0.836 98 Q CB 2.214 31.226 28.738 0.457 0.000 1.414 98 Q HN 0.823 nan 8.270 nan 0.000 0.397 99 D N 0.950 121.370 120.400 0.033 0.000 2.457 99 D HA 0.753 5.394 4.640 0.000 0.000 0.240 99 D C -0.375 175.419 176.300 -0.842 0.000 1.041 99 D CA -0.228 53.578 54.000 -0.323 0.000 0.861 99 D CB 2.131 42.803 40.800 -0.214 0.000 1.394 99 D HN 0.758 nan 8.370 nan 0.000 0.473 100 G N -0.169 107.674 108.800 -1.594 0.000 2.341 100 G HA2 0.429 4.389 3.960 0.000 0.000 0.299 100 G HA3 0.429 4.389 3.960 0.000 0.000 0.299 100 G C -1.509 172.533 174.900 -1.429 0.000 1.274 100 G CA -0.436 43.794 45.100 -1.450 0.000 0.853 100 G HN 0.343 nan 8.290 nan 0.000 0.493 101 T N 0.962 115.128 114.554 -0.647 0.000 2.876 101 T HA 0.639 4.989 4.350 0.000 0.000 0.289 101 T C -1.602 173.293 174.700 0.325 0.000 1.014 101 T CA -0.451 61.522 62.100 -0.210 0.000 0.986 101 T CB 1.917 70.736 68.868 -0.082 0.000 1.021 101 T HN 0.372 nan 8.240 nan 0.000 0.458 102 D N 1.579 122.238 120.400 0.432 0.000 2.185 102 D HA 0.612 5.253 4.640 0.000 0.000 0.247 102 D C -0.663 175.847 176.300 0.351 0.000 1.027 102 D CA -0.358 53.907 54.000 0.442 0.000 0.861 102 D CB 1.435 42.514 40.800 0.466 0.000 1.202 102 D HN 0.258 nan 8.370 nan 0.000 0.453 103 I N 1.600 122.381 120.570 0.351 0.000 2.418 103 I HA 0.594 4.764 4.170 0.000 0.000 0.287 103 I C -0.194 176.139 176.117 0.360 0.000 1.008 103 I CA -0.527 60.992 61.300 0.365 0.000 1.104 103 I CB 1.844 40.029 38.000 0.309 0.000 1.264 103 I HN 0.319 nan 8.210 nan 0.000 0.438 104 A N 6.045 129.061 122.820 0.328 0.000 2.413 104 A HA 0.933 5.253 4.320 0.000 0.000 0.307 104 A C -0.760 176.869 177.584 0.075 0.000 1.087 104 A CA -0.777 51.330 52.037 0.116 0.000 0.750 104 A CB 1.739 20.595 19.000 -0.239 0.000 1.296 104 A HN 0.664 nan 8.150 nan 0.000 0.423 105 R N 1.421 121.958 120.500 0.061 0.000 2.621 105 R HA 0.693 5.033 4.340 0.000 0.000 0.292 105 R C -1.644 174.602 176.300 -0.089 0.000 0.969 105 R CA -0.560 55.539 56.100 -0.002 0.000 0.887 105 R CB 1.134 31.453 30.300 0.032 0.000 1.180 105 R HN 0.720 nan 8.270 nan 0.000 0.450 106 L N 3.760 124.910 121.223 -0.121 0.000 2.322 106 L HA 0.407 4.747 4.340 0.000 0.000 0.279 106 L C 0.172 176.985 176.870 -0.095 0.000 1.036 106 L CA -1.191 53.560 54.840 -0.149 0.000 0.807 106 L CB 1.544 43.499 42.059 -0.175 0.000 1.226 106 L HN 0.779 nan 8.230 nan 0.000 0.433 107 N N 1.617 120.263 118.700 -0.090 0.000 2.366 107 N HA 0.168 4.908 4.740 0.000 0.000 0.277 107 N C 0.714 176.188 175.510 -0.060 0.000 1.275 107 N CA -0.037 52.977 53.050 -0.060 0.000 0.964 107 N CB 0.463 38.922 38.487 -0.045 0.000 1.167 107 N HN 0.618 nan 8.380 nan 0.000 0.568 108 A N -0.939 121.855 122.820 -0.044 0.000 2.070 108 A HA -0.139 4.181 4.320 0.000 0.000 0.220 108 A C 1.002 178.560 177.584 -0.044 0.000 1.159 108 A CA 1.394 53.407 52.037 -0.040 0.000 0.656 108 A CB -0.599 18.383 19.000 -0.030 0.000 0.800 108 A HN 0.720 nan 8.150 nan 0.000 0.453 109 D N -1.357 119.014 120.400 -0.049 0.000 2.340 109 D HA 0.236 4.876 4.640 0.000 0.000 0.220 109 D C 1.338 177.596 176.300 -0.070 0.000 1.039 109 D CA 1.000 54.970 54.000 -0.051 0.000 0.866 109 D CB 0.157 40.931 40.800 -0.043 0.000 0.913 109 D HN 0.594 nan 8.370 nan 0.000 0.523 110 G N 1.061 109.808 108.800 -0.088 0.000 2.157 110 G HA2 -0.240 3.721 3.960 0.000 0.000 0.248 110 G HA3 -0.240 3.721 3.960 0.000 0.000 0.248 110 G C 0.377 175.177 174.900 -0.166 0.000 0.979 110 G CA -0.168 44.860 45.100 -0.119 0.000 0.650 110 G HN 0.103 nan 8.290 nan 0.000 0.529 111 K N 0.372 120.677 120.400 -0.158 0.000 2.118 111 K HA 0.533 4.854 4.320 0.000 0.000 0.264 111 K C 0.955 177.394 176.600 -0.268 0.000 1.000 111 K CA -0.747 55.414 56.287 -0.209 0.000 0.929 111 K CB 1.043 33.461 32.500 -0.136 0.000 1.021 111 K HN 0.324 nan 8.250 nan 0.000 0.463 112 I N 1.967 122.275 120.570 -0.437 0.000 2.452 112 I HA -0.045 4.125 4.170 0.000 0.000 0.287 112 I C 1.342 177.311 176.117 -0.248 0.000 1.079 112 I CA 0.007 61.010 61.300 -0.496 0.000 1.387 112 I CB 0.758 38.153 38.000 -1.009 0.000 1.404 112 I HN 0.264 nan 8.210 nan 0.000 0.522 113 V N 7.627 127.469 119.914 -0.121 0.000 3.612 113 V HA 0.163 4.283 4.120 0.000 0.000 0.268 113 V C -0.635 175.523 176.094 0.106 0.000 1.365 113 V CA 0.226 62.529 62.300 0.006 0.000 1.044 113 V CB 0.393 32.223 31.823 0.011 0.000 0.820 113 V HN 0.684 nan 8.190 nan 0.000 0.444 114 Y N 0.343 120.602 120.300 -0.069 0.000 2.433 114 Y HA 0.659 5.209 4.550 -0.000 0.000 0.337 114 Y C -1.494 174.373 175.900 -0.055 0.000 1.026 114 Y CA -1.347 56.736 58.100 -0.029 0.000 1.037 114 Y CB 1.994 40.444 38.460 -0.016 0.000 1.245 114 Y HN 0.051 nan 8.280 nan 0.000 0.443 115 L N 5.891 126.783 121.223 -0.552 0.000 2.491 115 L HA 0.881 5.221 4.340 0.000 0.000 0.267 115 L C -1.577 175.039 176.870 -0.423 0.000 0.971 115 L CA -0.412 54.209 54.840 -0.366 0.000 0.857 115 L CB 1.474 43.366 42.059 -0.279 0.000 1.226 115 L HN 0.724 nan 8.230 nan 0.000 0.408 116 A N 3.916 126.569 122.820 -0.278 0.000 2.288 116 A HA 0.664 4.985 4.320 0.000 0.000 0.320 116 A C -0.656 176.991 177.584 0.105 0.000 1.217 116 A CA -0.566 51.412 52.037 -0.099 0.000 0.840 116 A CB 0.564 19.589 19.000 0.042 0.000 1.179 116 A HN 0.776 nan 8.150 nan 0.000 0.504 117 N N 1.698 120.476 118.700 0.130 0.000 2.425 117 N HA 0.485 5.225 4.740 0.000 0.000 0.268 117 N C -1.245 174.439 175.510 0.289 0.000 0.991 117 N CA -0.232 52.976 53.050 0.264 0.000 0.931 117 N CB 1.162 39.756 38.487 0.178 0.000 1.130 117 N HN 0.244 nan 8.380 nan 0.000 0.493 118 V N 5.346 125.488 119.914 0.379 0.000 2.320 118 V HA 0.389 4.509 4.120 0.000 0.000 0.268 118 V C -2.175 174.046 176.094 0.212 0.000 1.021 118 V CA -1.564 60.877 62.300 0.235 0.000 0.813 118 V CB 0.662 32.574 31.823 0.148 0.000 1.054 118 V HN 0.724 nan 8.190 nan 0.000 0.444 119 P HA 0.161 nan 4.420 nan 0.000 0.269 119 P C -0.262 177.043 177.300 0.008 0.000 1.215 119 P CA -0.149 63.047 63.100 0.161 0.000 0.780 119 P CB 0.585 32.430 31.700 0.241 0.000 0.898 120 D N 0.685 121.035 120.400 -0.084 0.000 2.423 120 D HA -0.018 4.622 4.640 0.000 0.000 0.238 120 D C 0.238 176.525 176.300 -0.021 0.000 1.142 120 D CA 0.488 54.444 54.000 -0.075 0.000 0.884 120 D CB 0.002 40.736 40.800 -0.109 0.000 1.199 120 D HN 0.320 nan 8.370 nan 0.000 0.438 121 D N 0.998 121.386 120.400 -0.019 0.000 2.608 121 D HA 0.043 4.683 4.640 0.000 0.000 0.224 121 D C -0.114 176.183 176.300 -0.006 0.000 1.123 121 D CA -0.338 53.659 54.000 -0.004 0.000 1.030 121 D CB -0.261 40.537 40.800 -0.003 0.000 1.093 121 D HN 0.222 nan 8.370 nan 0.000 0.497 122 T N 0.000 114.553 114.554 -0.001 0.000 3.816 122 T HA 0.000 4.350 4.350 0.000 0.000 0.228 122 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 122 T CB 0.000 68.871 68.868 0.005 0.000 0.612 122 T HN 0.000 nan 8.240 nan 0.000 0.658