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 2wbt_1_B DATA FIRST_RESID 18 DATA SEQUENCE KGIFIHVTLE ELKRYHQLTP EQKRLIRAIV KTLIHNPQLL DESSYLYRLL DATA SEQUENCE ASKAISQFVC PLCLMPFSSS VSLKQHIRYT EHTKVCPVCK KEFTSTDSAL DATA SEQUENCE DHVcKKHNIc V 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.556 176.600 -0.073 0.000 0.988 18 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 18 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 19 G N 1.264 109.997 108.800 -0.111 0.000 2.588 19 G HA2 0.658 4.619 3.960 0.000 0.000 0.281 19 G HA3 0.658 4.619 3.960 0.000 0.000 0.281 19 G C -1.665 173.131 174.900 -0.174 0.000 1.223 19 G CA -0.739 44.275 45.100 -0.145 0.000 0.871 19 G HN 0.615 nan 8.290 nan 0.000 0.492 20 I N -2.701 117.736 120.570 -0.222 0.000 2.689 20 I HA 0.780 4.951 4.170 0.000 0.000 0.299 20 I C -1.550 174.401 176.117 -0.277 0.000 1.059 20 I CA -1.197 59.995 61.300 -0.181 0.000 1.055 20 I CB 2.508 40.441 38.000 -0.111 0.000 1.243 20 I HN 0.286 nan 8.210 nan 0.000 0.425 21 F N 4.928 124.854 119.950 -0.041 0.000 2.404 21 F HA 0.534 5.061 4.527 0.000 0.000 0.354 21 F C 0.196 175.896 175.800 -0.167 0.000 1.122 21 F CA -0.601 57.382 58.000 -0.027 0.000 1.080 21 F CB 1.553 40.616 39.000 0.105 0.000 1.131 21 F HN 0.251 nan 8.300 nan 0.000 0.471 22 I N 4.716 125.292 120.570 0.011 0.000 2.312 22 I HA 0.114 4.284 4.170 0.000 0.000 0.291 22 I C -0.153 175.957 176.117 -0.012 0.000 1.031 22 I CA -0.750 60.470 61.300 -0.132 0.000 1.293 22 I CB 0.508 38.422 38.000 -0.144 0.000 1.403 22 I HN 0.455 nan 8.210 nan 0.000 0.484 23 H N 6.156 125.235 119.070 0.014 0.000 3.460 23 H HA 0.179 4.735 4.556 0.000 0.000 0.238 23 H C 0.122 175.438 175.328 -0.019 0.000 1.752 23 H CA -0.034 56.013 56.048 -0.002 0.000 1.503 23 H CB -0.361 29.396 29.762 -0.008 0.000 1.830 23 H HN 0.245 nan 8.280 nan 0.000 0.614 24 V N 2.009 121.970 119.914 0.078 0.000 2.904 24 V HA 0.115 4.235 4.120 0.000 0.000 0.305 24 V C 1.095 177.207 176.094 0.031 0.000 1.067 24 V CA -0.605 61.710 62.300 0.024 0.000 1.044 24 V CB 1.907 33.712 31.823 -0.030 0.000 1.050 24 V HN 0.775 nan 8.190 nan 0.000 0.475 25 T N 2.067 116.634 114.554 0.021 0.000 2.813 25 T HA 0.235 4.585 4.350 0.000 0.000 0.297 25 T C 1.220 175.936 174.700 0.027 0.000 1.036 25 T CA -0.246 61.865 62.100 0.018 0.000 1.044 25 T CB 0.492 69.368 68.868 0.013 0.000 0.993 25 T HN 0.413 nan 8.240 nan 0.000 0.535 26 L N 0.402 121.639 121.223 0.023 0.000 2.079 26 L HA -0.059 4.281 4.340 0.000 0.000 0.210 26 L C 2.951 179.848 176.870 0.046 0.000 1.081 26 L CA 1.944 56.804 54.840 0.034 0.000 0.752 26 L CB -0.664 41.407 42.059 0.019 0.000 0.896 26 L HN 0.864 nan 8.230 nan 0.000 0.433 27 E N 1.015 121.236 120.200 0.035 0.000 2.017 27 E HA -0.259 4.092 4.350 0.000 0.000 0.193 27 E C 1.908 178.540 176.600 0.053 0.000 0.997 27 E CA 1.763 58.186 56.400 0.038 0.000 0.804 27 E CB -0.137 29.578 29.700 0.025 0.000 0.757 27 E HN 0.409 nan 8.360 nan 0.000 0.448 28 E N -0.380 119.847 120.200 0.045 0.000 2.209 28 E HA -0.166 4.184 4.350 0.000 0.000 0.196 28 E C 1.976 178.629 176.600 0.089 0.000 0.993 28 E CA 0.935 57.366 56.400 0.052 0.000 0.819 28 E CB -0.174 29.541 29.700 0.026 0.000 0.745 28 E HN 0.242 nan 8.360 nan 0.000 0.477 29 L N 1.655 122.937 121.223 0.098 0.000 2.072 29 L HA -0.162 4.178 4.340 0.000 0.000 0.205 29 L C 2.136 179.174 176.870 0.280 0.000 1.079 29 L CA 1.822 56.761 54.840 0.164 0.000 0.752 29 L CB -0.211 41.940 42.059 0.153 0.000 0.906 29 L HN -0.027 nan 8.230 nan 0.000 0.436 30 K N -1.824 118.694 120.400 0.196 0.000 2.155 30 K HA -0.074 4.246 4.320 0.000 0.000 0.203 30 K C 2.015 178.701 176.600 0.143 0.000 1.052 30 K CA 0.546 56.943 56.287 0.183 0.000 0.948 30 K CB -0.328 32.235 32.500 0.105 0.000 0.728 30 K HN 0.124 nan 8.250 nan 0.000 0.448 31 R N 0.488 121.055 120.500 0.111 0.000 2.081 31 R HA -0.155 4.185 4.340 0.000 0.000 0.235 31 R C 2.231 178.574 176.300 0.072 0.000 1.131 31 R CA 1.657 57.802 56.100 0.075 0.000 0.960 31 R CB -0.925 29.411 30.300 0.060 0.000 0.856 31 R HN 0.437 nan 8.270 nan 0.000 0.436 32 Y N 1.118 121.396 120.300 -0.036 0.000 2.097 32 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 32 Y C 1.920 177.730 175.900 -0.149 0.000 1.152 32 Y CA 1.958 59.982 58.100 -0.126 0.000 1.136 32 Y CB -0.393 37.935 38.460 -0.219 0.000 0.975 32 Y HN 0.210 nan 8.280 nan 0.000 0.498 33 H N -0.516 118.537 119.070 -0.029 0.000 2.563 33 H HA -0.012 4.544 4.556 0.000 0.000 0.272 33 H C 1.604 176.865 175.328 -0.112 0.000 1.005 33 H CA 0.928 56.905 56.048 -0.118 0.000 1.171 33 H CB 0.081 29.868 29.762 0.042 0.000 1.351 33 H HN 0.518 nan 8.280 nan 0.000 0.602 34 Q N 0.009 119.806 119.800 -0.004 0.000 2.392 34 Q HA 0.128 4.468 4.340 0.000 0.000 0.203 34 Q C 0.000 175.958 176.000 -0.071 0.000 0.917 34 Q CA -0.086 55.705 55.803 -0.020 0.000 0.939 34 Q CB 0.627 29.367 28.738 0.004 0.000 1.063 34 Q HN 0.435 nan 8.270 nan 0.000 0.516 35 L N 1.386 122.519 121.223 -0.150 0.000 2.464 35 L HA 0.099 4.440 4.340 0.000 0.000 0.264 35 L C 0.870 177.651 176.870 -0.147 0.000 1.199 35 L CA -0.385 54.358 54.840 -0.162 0.000 0.818 35 L CB 0.319 42.232 42.059 -0.244 0.000 1.102 35 L HN 0.130 nan 8.230 nan 0.000 0.473 36 T N -1.726 112.765 114.554 -0.105 0.000 2.898 36 T HA 0.135 4.486 4.350 0.000 0.000 0.301 36 T C -1.860 172.782 174.700 -0.096 0.000 1.049 36 T CA -1.539 60.513 62.100 -0.079 0.000 1.095 36 T CB 0.990 69.828 68.868 -0.051 0.000 0.976 36 T HN 0.368 nan 8.240 nan 0.000 0.539 37 P HA -0.149 nan 4.420 nan 0.000 0.217 37 P C 1.220 178.491 177.300 -0.048 0.000 1.151 37 P CA 1.243 64.308 63.100 -0.058 0.000 0.849 37 P CB 0.050 31.732 31.700 -0.030 0.000 0.787 38 E N -0.583 119.594 120.200 -0.038 0.000 2.051 38 E HA -0.189 4.161 4.350 0.000 0.000 0.192 38 E C 2.194 178.777 176.600 -0.029 0.000 0.991 38 E CA 1.170 57.555 56.400 -0.025 0.000 0.799 38 E CB -0.826 28.863 29.700 -0.019 0.000 0.748 38 E HN 0.381 nan 8.360 nan 0.000 0.449 39 Q N 0.347 120.119 119.800 -0.047 0.000 2.124 39 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 39 Q C 1.984 177.949 176.000 -0.058 0.000 0.977 39 Q CA 1.267 57.041 55.803 -0.050 0.000 0.850 39 Q CB -0.037 28.660 28.738 -0.068 0.000 0.901 39 Q HN 0.124 nan 8.270 nan 0.000 0.429 40 K N 0.396 120.733 120.400 -0.106 0.000 2.057 40 K HA -0.149 4.171 4.320 0.000 0.000 0.206 40 K C 2.066 178.672 176.600 0.010 0.000 1.050 40 K CA 1.402 57.621 56.287 -0.113 0.000 0.935 40 K CB 0.007 32.354 32.500 -0.254 0.000 0.715 40 K HN 0.182 nan 8.250 nan 0.000 0.439 41 R N 0.678 121.177 120.500 -0.001 0.000 2.148 41 R HA -0.022 4.319 4.340 0.000 0.000 0.223 41 R C 1.999 178.313 176.300 0.023 0.000 1.088 41 R CA 0.942 57.054 56.100 0.019 0.000 0.985 41 R CB -0.596 29.710 30.300 0.011 0.000 0.880 41 R HN 0.064 nan 8.270 nan 0.000 0.451 42 L N 0.885 122.118 121.223 0.016 0.000 2.046 42 L HA -0.127 4.213 4.340 0.000 0.000 0.208 42 L C 2.553 179.439 176.870 0.027 0.000 1.077 42 L CA 1.333 56.186 54.840 0.023 0.000 0.747 42 L CB -0.317 41.753 42.059 0.018 0.000 0.896 42 L HN 0.214 nan 8.230 nan 0.000 0.432 43 I N -0.018 120.571 120.570 0.031 0.000 2.142 43 I HA -0.318 3.852 4.170 0.000 0.000 0.240 43 I C 2.792 178.922 176.117 0.022 0.000 1.078 43 I CA 1.567 62.886 61.300 0.031 0.000 1.343 43 I CB -0.334 37.729 38.000 0.105 0.000 1.046 43 I HN 0.374 nan 8.210 nan 0.000 0.405 44 R N 1.529 122.054 120.500 0.041 0.000 2.189 44 R HA 0.018 4.358 4.340 0.000 0.000 0.218 44 R C 2.084 178.395 176.300 0.017 0.000 1.074 44 R CA 1.104 57.214 56.100 0.016 0.000 0.991 44 R CB -0.440 29.875 30.300 0.025 0.000 0.883 44 R HN 0.254 nan 8.270 nan 0.000 0.457 45 A N 1.783 124.621 122.820 0.029 0.000 1.968 45 A HA 0.004 4.324 4.320 0.000 0.000 0.217 45 A C 2.138 179.750 177.584 0.047 0.000 1.169 45 A CA 0.869 52.929 52.037 0.039 0.000 0.638 45 A CB -0.308 18.715 19.000 0.038 0.000 0.812 45 A HN 0.297 nan 8.150 nan 0.000 0.446 46 I N 0.217 120.811 120.570 0.041 0.000 2.252 46 I HA -0.191 3.979 4.170 0.000 0.000 0.245 46 I C 2.485 178.625 176.117 0.039 0.000 1.102 46 I CA 1.418 62.751 61.300 0.055 0.000 1.385 46 I CB -0.119 37.908 38.000 0.046 0.000 1.064 46 I HN 0.333 nan 8.210 nan 0.000 0.414 47 V N -1.644 118.273 119.914 0.005 0.000 2.667 47 V HA -0.168 3.953 4.120 0.000 0.000 0.252 47 V C 2.218 178.301 176.094 -0.018 0.000 1.065 47 V CA 1.343 63.633 62.300 -0.017 0.000 1.083 47 V CB -0.788 31.006 31.823 -0.049 0.000 0.692 47 V HN 0.318 nan 8.190 nan 0.000 0.468 48 K N 0.665 121.065 120.400 0.001 0.000 2.062 48 K HA -0.066 4.254 4.320 0.000 0.000 0.205 48 K C 2.303 178.954 176.600 0.084 0.000 1.051 48 K CA 1.862 58.153 56.287 0.007 0.000 0.941 48 K CB -0.552 31.982 32.500 0.056 0.000 0.719 48 K HN 0.573 nan 8.250 nan 0.000 0.440 49 T N 2.200 116.820 114.554 0.109 0.000 2.699 49 T HA -0.150 4.200 4.350 0.000 0.000 0.268 49 T C 1.845 176.606 174.700 0.102 0.000 1.036 49 T CA 1.199 63.376 62.100 0.128 0.000 1.147 49 T CB -0.219 68.706 68.868 0.095 0.000 0.862 49 T HN 0.118 nan 8.240 nan 0.000 0.446 50 L N -0.066 121.193 121.223 0.060 0.000 2.093 50 L HA 0.033 4.373 4.340 0.000 0.000 0.208 50 L C 2.474 179.348 176.870 0.006 0.000 1.085 50 L CA 0.958 55.822 54.840 0.041 0.000 0.755 50 L CB -0.526 41.554 42.059 0.034 0.000 0.904 50 L HN 0.256 nan 8.230 nan 0.000 0.435 51 I N -0.715 119.825 120.570 -0.049 0.000 2.226 51 I HA -0.321 3.850 4.170 0.000 0.000 0.245 51 I C 2.339 178.378 176.117 -0.130 0.000 1.100 51 I CA 1.515 62.739 61.300 -0.127 0.000 1.374 51 I CB -0.287 37.574 38.000 -0.232 0.000 1.057 51 I HN 0.288 nan 8.210 nan 0.000 0.413 52 H N 0.178 119.252 119.070 0.007 0.000 2.428 52 H HA 0.065 4.621 4.556 0.000 0.000 0.296 52 H C 0.267 175.602 175.328 0.011 0.000 1.062 52 H CA 0.678 56.730 56.048 0.008 0.000 1.350 52 H CB 0.187 29.954 29.762 0.008 0.000 1.403 52 H HN 0.222 nan 8.280 nan 0.000 0.533 53 N N 0.606 119.381 118.700 0.126 0.000 2.844 53 N HA 0.091 4.832 4.740 0.000 0.000 0.268 53 N C -2.320 173.223 175.510 0.054 0.000 1.574 53 N CA -0.976 52.122 53.050 0.081 0.000 0.838 53 N CB 1.251 39.783 38.487 0.076 0.000 1.177 53 N HN 0.225 nan 8.380 nan 0.000 0.495 54 P HA -0.124 nan 4.420 nan 0.000 0.226 54 P C 1.665 178.984 177.300 0.032 0.000 1.153 54 P CA 0.866 63.983 63.100 0.028 0.000 0.777 54 P CB 0.364 32.074 31.700 0.016 0.000 0.794 55 Q N 0.166 119.987 119.800 0.035 0.000 2.291 55 Q HA -0.110 4.231 4.340 0.000 0.000 0.205 55 Q C 1.734 177.758 176.000 0.040 0.000 0.970 55 Q CA 1.325 57.148 55.803 0.034 0.000 0.876 55 Q CB -1.279 27.479 28.738 0.032 0.000 0.935 55 Q HN 0.311 nan 8.270 nan 0.000 0.455 56 L N 0.265 121.515 121.223 0.045 0.000 2.376 56 L HA -0.041 4.300 4.340 0.000 0.000 0.219 56 L C 2.444 179.350 176.870 0.061 0.000 1.133 56 L CA 0.233 55.104 54.840 0.051 0.000 0.816 56 L CB -0.308 41.785 42.059 0.056 0.000 0.933 56 L HN 0.154 nan 8.230 nan 0.000 0.449 57 L N -0.320 120.937 121.223 0.057 0.000 2.012 57 L HA -0.269 4.072 4.340 0.000 0.000 0.210 57 L C 2.212 179.126 176.870 0.074 0.000 1.073 57 L CA 1.305 56.184 54.840 0.065 0.000 0.748 57 L CB -0.450 41.636 42.059 0.046 0.000 0.891 57 L HN 0.266 nan 8.230 nan 0.000 0.431 58 D N -0.568 119.867 120.400 0.059 0.000 2.149 58 D HA -0.229 4.411 4.640 0.000 0.000 0.198 58 D C 2.078 178.423 176.300 0.076 0.000 0.990 58 D CA 1.270 55.306 54.000 0.059 0.000 0.839 58 D CB 0.156 40.977 40.800 0.036 0.000 0.948 58 D HN 0.396 nan 8.370 nan 0.000 0.460 59 E N -0.270 119.970 120.200 0.067 0.000 2.166 59 E HA -0.065 4.285 4.350 0.000 0.000 0.192 59 E C 1.993 178.659 176.600 0.110 0.000 0.967 59 E CA 0.621 57.061 56.400 0.067 0.000 0.840 59 E CB 0.280 30.002 29.700 0.037 0.000 0.795 59 E HN 0.181 nan 8.360 nan 0.000 0.470 60 S N 0.143 115.895 115.700 0.088 0.000 2.383 60 S HA -0.148 4.322 4.470 0.000 0.000 0.227 60 S C 2.140 176.851 174.600 0.185 0.000 1.026 60 S CA 1.150 59.390 58.200 0.067 0.000 0.981 60 S CB -0.294 62.977 63.200 0.118 0.000 0.818 60 S HN 0.170 nan 8.310 nan 0.000 0.472 61 S N 0.874 116.694 115.700 0.200 0.000 2.365 61 S HA -0.229 4.241 4.470 0.000 0.000 0.225 61 S C 1.663 176.368 174.600 0.174 0.000 1.039 61 S CA 1.434 59.749 58.200 0.193 0.000 1.033 61 S CB -0.832 62.450 63.200 0.136 0.000 0.887 61 S HN 0.680 nan 8.310 nan 0.000 0.447 62 Y N 1.536 121.861 120.300 0.043 0.000 2.089 62 Y HA -0.079 4.471 4.550 0.000 0.000 0.282 62 Y C 2.083 177.986 175.900 0.006 0.000 1.139 62 Y CA 2.060 60.169 58.100 0.015 0.000 1.123 62 Y CB -0.447 38.000 38.460 -0.020 0.000 0.980 62 Y HN 0.255 nan 8.280 nan 0.000 0.493 63 L N -1.197 120.060 121.223 0.056 0.000 2.046 63 L HA -0.264 4.076 4.340 0.000 0.000 0.208 63 L C 2.248 179.032 176.870 -0.142 0.000 1.077 63 L CA 1.548 56.334 54.840 -0.090 0.000 0.747 63 L CB -0.802 41.200 42.059 -0.095 0.000 0.896 63 L HN 0.311 nan 8.230 nan 0.000 0.432 64 Y N -0.126 120.155 120.300 -0.031 0.000 2.274 64 Y HA -0.239 4.311 4.550 0.000 0.000 0.290 64 Y C 2.752 178.609 175.900 -0.072 0.000 1.145 64 Y CA 0.968 59.046 58.100 -0.037 0.000 1.203 64 Y CB -0.056 38.396 38.460 -0.013 0.000 0.984 64 Y HN 0.068 nan 8.280 nan 0.000 0.533 65 R N -0.834 119.689 120.500 0.038 0.000 2.119 65 R HA -0.091 4.249 4.340 0.000 0.000 0.222 65 R C 2.030 178.246 176.300 -0.141 0.000 1.088 65 R CA 0.784 56.853 56.100 -0.052 0.000 0.984 65 R CB -0.335 29.923 30.300 -0.070 0.000 0.884 65 R HN 0.245 nan 8.270 nan 0.000 0.447 66 L N 1.107 122.174 121.223 -0.260 0.000 1.994 66 L HA -0.129 4.211 4.340 0.000 0.000 0.208 66 L C 1.848 178.644 176.870 -0.124 0.000 1.071 66 L CA 1.752 56.434 54.840 -0.263 0.000 0.745 66 L CB -0.408 41.436 42.059 -0.360 0.000 0.892 66 L HN 0.115 nan 8.230 nan 0.000 0.431 67 L N -0.588 120.584 121.223 -0.085 0.000 2.131 67 L HA -0.182 4.158 4.340 0.000 0.000 0.210 67 L C 2.653 179.513 176.870 -0.018 0.000 1.092 67 L CA 1.010 55.828 54.840 -0.038 0.000 0.759 67 L CB -1.008 41.045 42.059 -0.011 0.000 0.903 67 L HN 0.427 nan 8.230 nan 0.000 0.435 68 A N -0.397 122.418 122.820 -0.008 0.000 1.858 68 A HA -0.194 4.126 4.320 0.000 0.000 0.216 68 A C 2.521 180.088 177.584 -0.030 0.000 1.190 68 A CA 2.126 54.158 52.037 -0.008 0.000 0.617 68 A CB -0.675 18.324 19.000 -0.002 0.000 0.827 68 A HN 0.347 nan 8.150 nan 0.000 0.443 69 S N -0.579 115.093 115.700 -0.047 0.000 2.382 69 S HA -0.132 4.339 4.470 0.000 0.000 0.228 69 S C 1.992 176.566 174.600 -0.044 0.000 1.027 69 S CA 1.739 59.908 58.200 -0.050 0.000 0.991 69 S CB -0.210 62.955 63.200 -0.060 0.000 0.823 69 S HN 0.550 nan 8.310 nan 0.000 0.469 70 K N 1.904 122.274 120.400 -0.050 0.000 2.211 70 K HA 0.128 4.448 4.320 0.000 0.000 0.203 70 K C 1.873 178.440 176.600 -0.054 0.000 1.050 70 K CA 1.021 57.275 56.287 -0.056 0.000 0.945 70 K CB -0.459 32.006 32.500 -0.058 0.000 0.732 70 K HN 0.284 nan 8.250 nan 0.000 0.451 71 A N 0.138 122.935 122.820 -0.039 0.000 1.968 71 A HA -0.043 4.277 4.320 0.000 0.000 0.217 71 A C 2.074 179.640 177.584 -0.030 0.000 1.169 71 A CA 1.170 53.188 52.037 -0.031 0.000 0.638 71 A CB -0.430 18.558 19.000 -0.019 0.000 0.812 71 A HN 0.289 nan 8.150 nan 0.000 0.446 72 I N -1.527 119.025 120.570 -0.030 0.000 2.235 72 I HA -0.037 4.134 4.170 0.000 0.000 0.241 72 I C 1.216 177.324 176.117 -0.016 0.000 1.085 72 I CA 1.178 62.464 61.300 -0.024 0.000 1.378 72 I CB 0.088 38.069 38.000 -0.031 0.000 1.076 72 I HN 0.351 nan 8.210 nan 0.000 0.415 73 S N -1.315 114.372 115.700 -0.021 0.000 2.579 73 S HA 0.155 4.625 4.470 0.000 0.000 0.272 73 S C 0.269 174.799 174.600 -0.117 0.000 1.141 73 S CA -0.718 57.469 58.200 -0.021 0.000 0.843 73 S CB 1.726 64.984 63.200 0.097 0.000 1.122 73 S HN 0.274 nan 8.310 nan 0.000 0.468 74 Q N 1.560 121.167 119.800 -0.322 0.000 2.170 74 Q HA 0.020 4.360 4.340 0.000 0.000 0.203 74 Q C -0.643 175.084 176.000 -0.455 0.000 0.976 74 Q CA 1.361 56.856 55.803 -0.512 0.000 0.858 74 Q CB -0.159 28.068 28.738 -0.852 0.000 0.907 74 Q HN 0.702 nan 8.270 nan 0.000 0.433 75 F N 1.675 121.660 119.950 0.058 0.000 2.406 75 F HA 0.348 4.875 4.527 -0.000 0.000 0.358 75 F C -0.708 175.183 175.800 0.153 0.000 1.161 75 F CA -0.885 57.168 58.000 0.089 0.000 1.185 75 F CB 0.781 39.842 39.000 0.102 0.000 1.421 75 F HN -0.230 nan 8.300 nan 0.000 0.576 76 V N 1.851 121.898 119.914 0.222 0.000 2.680 76 V HA 0.283 4.403 4.120 0.000 0.000 0.309 76 V C -0.373 175.836 176.094 0.192 0.000 1.052 76 V CA -1.197 61.220 62.300 0.194 0.000 0.908 76 V CB 2.128 33.992 31.823 0.067 0.000 1.001 76 V HN 0.760 nan 8.190 nan 0.000 0.431 77 C N 6.569 126.009 119.300 0.233 0.000 2.394 77 C HA 0.416 4.876 4.460 0.000 0.000 0.362 77 C C -0.798 174.291 174.990 0.164 0.000 1.268 77 C CA -1.308 57.839 59.018 0.215 0.000 1.828 77 C CB 0.663 28.601 27.740 0.330 0.000 2.442 77 C HN 0.821 nan 8.230 nan 0.000 0.549 78 P HA -0.070 nan 4.420 nan 0.000 0.220 78 P C 1.204 178.655 177.300 0.251 0.000 1.148 78 P CA 1.363 64.579 63.100 0.193 0.000 0.803 78 P CB 0.109 31.896 31.700 0.145 0.000 0.782 79 L N -1.042 120.294 121.223 0.188 0.000 2.145 79 L HA -0.029 4.311 4.340 0.000 0.000 0.201 79 L C 2.493 179.484 176.870 0.200 0.000 1.075 79 L CA 1.413 56.360 54.840 0.178 0.000 0.773 79 L CB -0.846 41.283 42.059 0.116 0.000 0.936 79 L HN 0.131 nan 8.230 nan 0.000 0.451 80 C N -2.482 116.936 119.300 0.196 0.000 2.865 80 C HA 0.386 4.846 4.460 0.000 0.000 0.280 80 C C 1.390 176.440 174.990 0.101 0.000 1.255 80 C CA -0.662 58.455 59.018 0.163 0.000 1.705 80 C CB -0.168 27.696 27.740 0.206 0.000 2.080 80 C HN 0.501 nan 8.230 nan 0.000 0.591 81 L N -0.026 121.251 121.223 0.090 0.000 3.730 81 L HA -0.133 4.207 4.340 0.000 0.000 0.410 81 L C -0.480 176.380 176.870 -0.017 0.000 1.234 81 L CA 0.318 55.158 54.840 0.000 0.000 0.911 81 L CB -1.463 40.537 42.059 -0.098 0.000 1.942 81 L HN 0.428 nan 8.230 nan 0.000 0.860 82 M N 0.690 120.290 119.600 0.000 0.000 2.300 82 M HA 0.511 4.991 4.480 0.000 0.000 0.348 82 M C -2.117 174.097 176.300 -0.144 0.000 1.151 82 M CA -2.634 52.587 55.300 -0.133 0.000 1.046 82 M CB 0.770 33.206 32.600 -0.273 0.000 1.647 82 M HN -0.221 nan 8.290 nan 0.000 0.451 83 P HA 0.427 nan 4.420 nan 0.000 0.279 83 P C -1.213 175.899 177.300 -0.313 0.000 1.239 83 P CA -0.038 63.004 63.100 -0.096 0.000 0.789 83 P CB 0.507 32.165 31.700 -0.069 0.000 0.933 84 F N -0.300 119.689 119.950 0.065 0.000 2.579 84 F HA 0.240 4.767 4.527 0.000 0.000 0.324 84 F C 1.975 177.849 175.800 0.123 0.000 1.058 84 F CA -0.288 57.745 58.000 0.056 0.000 0.944 84 F CB 1.409 40.424 39.000 0.026 0.000 1.245 84 F HN 0.250 nan 8.300 nan 0.000 0.477 85 S N -0.508 115.330 115.700 0.231 0.000 2.383 85 S HA -0.027 4.443 4.470 0.000 0.000 0.227 85 S C 0.720 175.375 174.600 0.092 0.000 1.026 85 S CA 0.978 59.270 58.200 0.153 0.000 0.981 85 S CB -0.117 63.131 63.200 0.080 0.000 0.818 85 S HN 0.530 nan 8.310 nan 0.000 0.472 86 S N -0.401 115.217 115.700 -0.137 0.000 2.651 86 S HA 0.532 5.003 4.470 0.000 0.000 0.279 86 S C 0.862 174.880 174.600 -0.969 0.000 1.148 86 S CA -0.042 57.766 58.200 -0.653 0.000 0.837 86 S CB 1.435 64.443 63.200 -0.319 0.000 1.138 86 S HN 0.415 nan 8.310 nan 0.000 0.478 87 S N 1.152 116.093 115.700 -1.264 0.000 2.428 87 S HA -0.043 4.427 4.470 0.000 0.000 0.230 87 S C 1.721 176.127 174.600 -0.322 0.000 1.014 87 S CA 1.303 59.116 58.200 -0.645 0.000 0.957 87 S CB -0.658 62.321 63.200 -0.367 0.000 0.784 87 S HN 0.525 nan 8.310 nan 0.000 0.499 88 V N 3.034 122.778 119.914 -0.283 0.000 2.343 88 V HA -0.153 3.967 4.120 0.000 0.000 0.247 88 V C 3.111 179.114 176.094 -0.151 0.000 1.051 88 V CA 2.027 64.225 62.300 -0.169 0.000 1.036 88 V CB -1.123 30.626 31.823 -0.123 0.000 0.654 88 V HN 0.806 nan 8.190 nan 0.000 0.451 89 S N 0.159 115.769 115.700 -0.150 0.000 2.406 89 S HA -0.110 4.361 4.470 0.000 0.000 0.228 89 S C 1.912 176.299 174.600 -0.355 0.000 1.020 89 S CA 1.191 59.332 58.200 -0.099 0.000 0.965 89 S CB -0.503 62.746 63.200 0.081 0.000 0.798 89 S HN 0.389 nan 8.310 nan 0.000 0.488 90 L N 1.683 122.625 121.223 -0.469 0.000 2.083 90 L HA 0.131 4.471 4.340 0.000 0.000 0.209 90 L C 2.367 178.993 176.870 -0.407 0.000 1.083 90 L CA 1.786 56.200 54.840 -0.709 0.000 0.752 90 L CB -0.744 41.143 42.059 -0.287 0.000 0.899 90 L HN 0.231 nan 8.230 nan 0.000 0.433 91 K N -1.286 118.961 120.400 -0.255 0.000 2.097 91 K HA -0.176 4.144 4.320 0.000 0.000 0.205 91 K C 2.259 178.749 176.600 -0.184 0.000 1.050 91 K CA 1.181 57.358 56.287 -0.184 0.000 0.938 91 K CB -0.141 32.275 32.500 -0.141 0.000 0.718 91 K HN 0.351 nan 8.250 nan 0.000 0.442 92 Q N -0.339 119.369 119.800 -0.153 0.000 2.172 92 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 92 Q C 1.880 177.848 176.000 -0.054 0.000 0.964 92 Q CA 1.702 57.462 55.803 -0.071 0.000 0.855 92 Q CB -0.034 28.707 28.738 0.005 0.000 0.918 92 Q HN 0.520 nan 8.270 nan 0.000 0.444 93 H N 0.051 118.980 119.070 -0.235 0.000 2.357 93 H HA 0.011 4.567 4.556 0.000 0.000 0.301 93 H C 1.950 177.167 175.328 -0.184 0.000 1.082 93 H CA 1.760 57.694 56.048 -0.190 0.000 1.342 93 H CB -0.175 29.352 29.762 -0.391 0.000 1.389 93 H HN 0.167 nan 8.280 nan 0.000 0.511 94 I N 0.046 120.418 120.570 -0.330 0.000 2.315 94 I HA -0.214 3.956 4.170 0.000 0.000 0.248 94 I C 2.776 178.689 176.117 -0.340 0.000 1.117 94 I CA 1.270 62.369 61.300 -0.334 0.000 1.404 94 I CB -0.286 37.596 38.000 -0.196 0.000 1.071 94 I HN 0.288 nan 8.210 nan 0.000 0.419 95 R N 0.331 120.628 120.500 -0.339 0.000 2.066 95 R HA -0.171 4.169 4.340 0.000 0.000 0.232 95 R C 1.641 177.582 176.300 -0.598 0.000 1.131 95 R CA 1.909 57.713 56.100 -0.492 0.000 0.955 95 R CB -0.044 29.903 30.300 -0.589 0.000 0.851 95 R HN 0.355 nan 8.270 nan 0.000 0.432 96 Y N -2.503 117.700 120.300 -0.163 0.000 2.423 96 Y HA 0.228 4.778 4.550 0.000 0.000 0.257 96 Y C 1.229 177.012 175.900 -0.195 0.000 1.087 96 Y CA -0.014 58.016 58.100 -0.117 0.000 1.258 96 Y CB 1.406 39.845 38.460 -0.034 0.000 1.237 96 Y HN 0.025 nan 8.280 nan 0.000 0.517 97 T N -1.156 113.266 114.554 -0.220 0.000 3.003 97 T HA 0.063 4.413 4.350 0.000 0.000 0.261 97 T C -0.032 174.331 174.700 -0.561 0.000 1.003 97 T CA 0.081 62.038 62.100 -0.238 0.000 0.917 97 T CB 0.292 69.209 68.868 0.082 0.000 1.084 97 T HN -0.093 nan 8.240 nan 0.000 0.522 98 E N 1.679 121.394 120.200 -0.809 0.000 2.081 98 E HA 0.300 4.650 4.350 0.000 0.000 0.276 98 E C -0.506 175.776 176.600 -0.529 0.000 0.950 98 E CA -0.392 55.664 56.400 -0.574 0.000 0.776 98 E CB 0.321 29.730 29.700 -0.485 0.000 1.094 98 E HN 0.384 nan 8.360 nan 0.000 0.402 99 H N 1.429 120.487 119.070 -0.020 0.000 2.674 99 H HA 0.254 4.810 4.556 0.001 0.000 0.274 99 H C -0.376 174.968 175.328 0.026 0.000 1.121 99 H CA -0.278 55.772 56.048 0.004 0.000 1.132 99 H CB 0.879 30.652 29.762 0.020 0.000 1.606 99 H HN 0.310 nan 8.280 nan 0.000 0.558 100 T N 2.004 116.621 114.554 0.104 0.000 2.867 100 T HA 0.010 4.360 4.350 0.000 0.000 0.297 100 T C 1.129 175.884 174.700 0.090 0.000 0.989 100 T CA 0.030 62.191 62.100 0.101 0.000 1.159 100 T CB 0.763 69.688 68.868 0.095 0.000 0.928 100 T HN 0.306 nan 8.240 nan 0.000 0.538 101 K N 1.932 122.399 120.400 0.112 0.000 2.373 101 K HA 0.255 4.575 4.320 0.000 0.000 0.202 101 K C -0.230 176.502 176.600 0.219 0.000 1.025 101 K CA 0.043 56.418 56.287 0.146 0.000 1.115 101 K CB 0.829 33.405 32.500 0.126 0.000 0.858 101 K HN 0.346 nan 8.250 nan 0.000 0.525 102 V N 1.312 121.330 119.914 0.173 0.000 2.588 102 V HA 0.142 4.262 4.120 0.000 0.000 0.304 102 V C -0.168 176.021 176.094 0.158 0.000 1.042 102 V CA -1.443 60.961 62.300 0.174 0.000 0.877 102 V CB 2.084 33.965 31.823 0.096 0.000 0.996 102 V HN 0.226 nan 8.190 nan 0.000 0.425 103 C N 8.589 128.012 119.300 0.205 0.000 2.627 103 C HA 0.317 4.778 4.460 0.000 0.000 0.404 103 C C -0.116 174.880 174.990 0.011 0.000 1.340 103 C CA -0.998 58.105 59.018 0.142 0.000 1.758 103 C CB 0.445 28.376 27.740 0.318 0.000 2.501 103 C HN 0.830 nan 8.230 nan 0.000 0.588 104 P HA -0.085 nan 4.420 nan 0.000 0.221 104 P C 1.488 178.679 177.300 -0.181 0.000 1.150 104 P CA 1.299 64.369 63.100 -0.049 0.000 0.800 104 P CB 0.095 31.846 31.700 0.086 0.000 0.787 105 V N 0.877 120.512 119.914 -0.465 0.000 2.273 105 V HA -0.157 3.964 4.120 0.000 0.000 0.242 105 V C 2.954 178.921 176.094 -0.212 0.000 1.035 105 V CA 2.272 64.272 62.300 -0.500 0.000 1.013 105 V CB -1.227 30.001 31.823 -0.990 0.000 0.652 105 V HN 0.300 nan 8.190 nan 0.000 0.452 106 C N -1.805 117.418 119.300 -0.128 0.000 2.865 106 C HA 0.332 4.792 4.460 0.000 0.000 0.280 106 C C 1.365 176.392 174.990 0.061 0.000 1.255 106 C CA -0.410 58.656 59.018 0.080 0.000 1.705 106 C CB -0.186 27.748 27.740 0.322 0.000 2.080 106 C HN 0.602 nan 8.230 nan 0.000 0.591 107 K N 0.048 120.473 120.400 0.042 0.000 3.467 107 K HA -0.200 4.120 4.320 0.000 0.000 0.309 107 K C 0.037 176.632 176.600 -0.008 0.000 1.350 107 K CA 1.134 57.436 56.287 0.025 0.000 0.934 107 K CB -1.934 30.574 32.500 0.013 0.000 1.312 107 K HN 0.812 nan 8.250 nan 0.000 0.461 108 K N 2.229 122.610 120.400 -0.031 0.000 2.412 108 K HA 0.067 4.387 4.320 0.000 0.000 0.281 108 K C 0.046 176.451 176.600 -0.326 0.000 1.027 108 K CA 0.330 56.478 56.287 -0.232 0.000 0.989 108 K CB 0.518 32.784 32.500 -0.391 0.000 0.935 108 K HN 0.183 nan 8.250 nan 0.000 0.475 109 E N 2.908 122.865 120.200 -0.406 0.000 2.248 109 E HA 0.334 4.685 4.350 0.000 0.000 0.272 109 E C -1.178 175.067 176.600 -0.592 0.000 1.008 109 E CA -0.630 55.600 56.400 -0.284 0.000 0.856 109 E CB 0.666 30.290 29.700 -0.127 0.000 1.120 109 E HN 0.358 nan 8.360 nan 0.000 0.397 110 F N -0.125 119.797 119.950 -0.048 0.000 2.640 110 F HA 0.214 4.742 4.527 0.001 0.000 0.324 110 F C 1.227 177.017 175.800 -0.017 0.000 1.077 110 F CA -0.750 57.227 58.000 -0.039 0.000 0.965 110 F CB 1.836 40.813 39.000 -0.039 0.000 1.351 110 F HN 0.418 nan 8.300 nan 0.000 0.487 111 T N -0.936 113.741 114.554 0.205 0.000 3.043 111 T HA 0.079 4.429 4.350 0.000 0.000 0.263 111 T C 0.211 174.976 174.700 0.109 0.000 1.094 111 T CA 0.944 63.113 62.100 0.115 0.000 1.127 111 T CB -0.152 68.764 68.868 0.080 0.000 0.905 111 T HN 0.403 nan 8.240 nan 0.000 0.490 112 S N -1.235 114.543 115.700 0.130 0.000 2.546 112 S HA 0.430 4.900 4.470 0.000 0.000 0.274 112 S C 0.906 175.513 174.600 0.011 0.000 1.121 112 S CA -0.517 57.719 58.200 0.060 0.000 0.887 112 S CB 1.645 64.864 63.200 0.032 0.000 1.094 112 S HN 0.135 nan 8.310 nan 0.000 0.474 113 T N 2.527 117.076 114.554 -0.008 0.000 2.915 113 T HA -0.056 4.294 4.350 0.000 0.000 0.269 113 T C 0.996 175.627 174.700 -0.114 0.000 1.071 113 T CA 1.305 63.372 62.100 -0.055 0.000 1.132 113 T CB -0.310 68.531 68.868 -0.045 0.000 0.878 113 T HN 0.638 nan 8.240 nan 0.000 0.479 114 D N 1.251 121.594 120.400 -0.096 0.000 2.144 114 D HA -0.033 4.607 4.640 0.000 0.000 0.200 114 D C 2.329 178.546 176.300 -0.138 0.000 0.978 114 D CA 0.927 54.865 54.000 -0.103 0.000 0.833 114 D CB -0.143 40.614 40.800 -0.073 0.000 0.961 114 D HN 0.293 nan 8.370 nan 0.000 0.470 115 S N 0.898 116.503 115.700 -0.158 0.000 2.382 115 S HA -0.106 4.364 4.470 0.000 0.000 0.228 115 S C 2.176 176.381 174.600 -0.658 0.000 1.027 115 S CA 0.991 59.047 58.200 -0.241 0.000 0.991 115 S CB -0.096 63.064 63.200 -0.067 0.000 0.823 115 S HN 0.341 nan 8.310 nan 0.000 0.469 116 A N 1.545 123.885 122.820 -0.799 0.000 1.902 116 A HA 0.018 4.338 4.320 0.000 0.000 0.217 116 A C 2.113 179.488 177.584 -0.348 0.000 1.181 116 A CA 1.039 52.538 52.037 -0.896 0.000 0.623 116 A CB -0.748 17.991 19.000 -0.434 0.000 0.818 116 A HN 0.433 nan 8.150 nan 0.000 0.443 117 L N -0.677 120.421 121.223 -0.209 0.000 2.042 117 L HA -0.237 4.103 4.340 0.000 0.000 0.210 117 L C 2.434 179.257 176.870 -0.077 0.000 1.076 117 L CA 2.000 56.781 54.840 -0.099 0.000 0.749 117 L CB -0.529 41.481 42.059 -0.082 0.000 0.893 117 L HN 0.433 nan 8.230 nan 0.000 0.432 118 D N -1.049 119.290 120.400 -0.101 0.000 2.117 118 D HA -0.253 4.388 4.640 0.000 0.000 0.197 118 D C 2.047 178.338 176.300 -0.015 0.000 0.987 118 D CA 1.365 55.334 54.000 -0.052 0.000 0.829 118 D CB 0.087 40.860 40.800 -0.046 0.000 0.961 118 D HN 0.364 nan 8.370 nan 0.000 0.460 119 H N -0.562 118.427 119.070 -0.135 0.000 2.321 119 H HA -0.068 4.489 4.556 0.001 0.000 0.300 119 H C 1.922 177.290 175.328 0.066 0.000 1.087 119 H CA 2.154 58.190 56.048 -0.020 0.000 1.319 119 H CB -0.305 29.452 29.762 -0.009 0.000 1.379 119 H HN 0.031 nan 8.280 nan 0.000 0.501 120 V N -0.285 119.623 119.914 -0.009 0.000 2.407 120 V HA -0.302 3.818 4.120 0.000 0.000 0.248 120 V C 3.002 179.097 176.094 0.001 0.000 1.055 120 V CA 1.564 63.873 62.300 0.015 0.000 1.049 120 V CB -0.980 30.858 31.823 0.026 0.000 0.662 120 V HN 0.765 nan 8.190 nan 0.000 0.455 121 c N 0.047 118.637 118.600 -0.017 0.000 2.462 121 c HA -0.122 4.448 4.570 0.000 0.000 0.278 121 c C 2.848 176.910 174.090 -0.046 0.000 1.253 121 c CA 1.414 57.735 56.329 -0.014 0.000 1.713 121 c CB -0.758 41.745 42.510 -0.012 0.000 2.049 121 c HN 0.547 nan 8.230 nan 0.000 0.477 122 K N 0.151 120.508 120.400 -0.071 0.000 2.002 122 K HA -0.087 4.233 4.320 0.000 0.000 0.209 122 K C 2.226 178.735 176.600 -0.151 0.000 1.048 122 K CA 1.469 57.706 56.287 -0.083 0.000 0.930 122 K CB 0.013 32.482 32.500 -0.051 0.000 0.714 122 K HN 0.356 nan 8.250 nan 0.000 0.438 123 K N -0.570 119.654 120.400 -0.293 0.000 2.262 123 K HA 0.025 4.346 4.320 0.000 0.000 0.200 123 K C 1.532 177.786 176.600 -0.576 0.000 1.049 123 K CA 1.107 57.106 56.287 -0.481 0.000 0.979 123 K CB 0.261 32.301 32.500 -0.767 0.000 0.773 123 K HN 0.349 nan 8.250 nan 0.000 0.474 124 H N -0.274 118.677 119.070 -0.197 0.000 2.986 124 H HA 0.230 4.786 4.556 0.000 0.000 0.267 124 H C -0.114 175.175 175.328 -0.066 0.000 1.072 124 H CA 0.024 55.992 56.048 -0.134 0.000 1.202 124 H CB 0.612 30.267 29.762 -0.179 0.000 1.535 124 H HN 0.252 nan 8.280 nan 0.000 0.522 125 N N 0.300 119.013 118.700 0.022 0.000 2.967 125 N HA -0.130 4.610 4.740 0.000 0.000 0.241 125 N C -0.770 174.768 175.510 0.047 0.000 0.983 125 N CA 0.210 53.273 53.050 0.022 0.000 0.918 125 N CB -0.693 37.805 38.487 0.018 0.000 1.109 125 N HN 0.079 nan 8.380 nan 0.000 0.567 126 I N 1.782 122.397 120.570 0.074 0.000 2.307 126 I HA 0.286 4.456 4.170 0.000 0.000 0.287 126 I C 0.403 176.558 176.117 0.063 0.000 1.054 126 I CA -0.404 60.952 61.300 0.093 0.000 1.218 126 I CB -0.094 38.012 38.000 0.178 0.000 1.398 126 I HN 0.098 nan 8.210 nan 0.000 0.475 127 c N 5.715 124.341 118.600 0.044 0.000 2.614 127 c HA 0.749 5.319 4.570 0.000 0.000 0.320 127 c C 0.833 174.944 174.090 0.034 0.000 1.200 127 c CA -0.632 55.715 56.329 0.029 0.000 1.700 127 c CB 2.264 44.782 42.510 0.015 0.000 2.275 127 c HN 0.518 nan 8.230 nan 0.000 0.492 128 V N 0.000 119.933 119.914 0.032 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.326 62.300 0.044 0.000 1.235 128 V CB 0.000 31.843 31.823 0.034 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556