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 2caz_1_E DATA FIRST_RESID 22 DATA SEQUENCE VPLFDNSITS KDKEVIETLS EIYSIVITLD HVEKAYLKDS IDDTQYTNTV DATA SEQUENCE DKLLKQFKVY LNSQNKEEIN KHFQSIEAFC DTYNITASNA ITRLERGIPI DATA SEQUENCE TA 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 22 V HA 0.000 nan 4.120 nan 0.000 0.244 22 V C 0.000 176.071 176.094 -0.039 0.000 1.182 22 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 22 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 23 P HA 0.433 nan 4.420 nan 0.000 0.276 23 P C -0.326 176.901 177.300 -0.121 0.000 1.230 23 P CA 0.023 63.073 63.100 -0.083 0.000 0.776 23 P CB 0.959 32.620 31.700 -0.065 0.000 0.888 24 L N 4.907 125.989 121.223 -0.235 0.000 2.400 24 L HA 0.100 4.441 4.340 0.001 0.000 0.262 24 L C 0.748 177.111 176.870 -0.846 0.000 1.309 24 L CA -0.471 54.146 54.840 -0.372 0.000 1.186 24 L CB -1.852 39.971 42.059 -0.393 0.000 1.375 24 L HN 0.492 nan 8.230 nan 0.000 0.433 25 F N -0.473 119.473 119.950 -0.006 0.000 1.448 25 F HA -0.342 4.185 4.527 0.001 0.000 0.108 25 F C 0.623 176.422 175.800 -0.002 0.000 0.130 25 F CA 0.422 58.420 58.000 -0.004 0.000 0.368 25 F CB -0.943 38.055 39.000 -0.004 0.000 1.324 25 F HN 0.574 nan 8.300 nan 0.000 0.641 26 D N 0.077 120.648 120.400 0.285 0.000 2.376 26 D HA 0.271 4.912 4.640 0.001 0.000 0.281 26 D C -0.006 176.388 176.300 0.157 0.000 1.215 26 D CA 0.161 54.249 54.000 0.147 0.000 1.062 26 D CB 0.463 41.348 40.800 0.142 0.000 1.124 26 D HN 0.688 nan 8.370 nan 0.000 0.550 27 N N -1.768 117.001 118.700 0.116 0.000 2.297 27 N HA -0.038 4.703 4.740 0.001 0.000 0.208 27 N C -0.105 175.471 175.510 0.111 0.000 1.176 27 N CA -0.142 52.976 53.050 0.113 0.000 0.882 27 N CB 0.679 39.193 38.487 0.045 0.000 1.134 27 N HN 0.307 nan 8.380 nan 0.000 0.489 28 S N 1.167 116.921 115.700 0.089 0.000 4.175 28 S HA 0.260 4.731 4.470 0.001 0.000 0.193 28 S C -0.287 174.357 174.600 0.074 0.000 1.373 28 S CA -0.248 57.993 58.200 0.068 0.000 0.908 28 S CB -0.626 62.605 63.200 0.051 0.000 1.547 28 S HN 0.150 nan 8.310 nan 0.000 0.440 29 I N 2.239 122.857 120.570 0.081 0.000 2.447 29 I HA 0.313 4.484 4.170 0.001 0.000 0.287 29 I C -0.134 175.993 176.117 0.016 0.000 1.023 29 I CA -0.148 61.174 61.300 0.038 0.000 1.083 29 I CB 1.877 39.878 38.000 0.003 0.000 1.245 29 I HN 0.387 nan 8.210 nan 0.000 0.434 30 T N 4.885 119.440 114.554 0.002 0.000 2.902 30 T HA 0.031 4.381 4.350 0.001 0.000 0.301 30 T C 1.094 175.790 174.700 -0.007 0.000 1.012 30 T CA -0.034 62.068 62.100 0.004 0.000 1.151 30 T CB 0.318 69.190 68.868 0.006 0.000 0.946 30 T HN 0.607 nan 8.240 nan 0.000 0.542 31 S N 1.922 117.623 115.700 0.003 0.000 2.906 31 S HA 0.048 4.519 4.470 0.001 0.000 0.234 31 S C 1.606 176.203 174.600 -0.004 0.000 0.973 31 S CA -0.043 58.157 58.200 -0.001 0.000 1.036 31 S CB -0.141 63.065 63.200 0.009 0.000 0.798 31 S HN 0.639 nan 8.310 nan 0.000 0.498 32 K N 0.607 121.004 120.400 -0.006 0.000 2.367 32 K HA 0.067 4.388 4.320 0.001 0.000 0.198 32 K C 0.698 177.290 176.600 -0.014 0.000 1.132 32 K CA 0.493 56.776 56.287 -0.006 0.000 0.941 32 K CB 0.127 32.628 32.500 0.001 0.000 1.052 32 K HN 0.084 nan 8.250 nan 0.000 0.507 33 D N 1.433 121.823 120.400 -0.017 0.000 2.097 33 D HA -0.163 4.478 4.640 0.001 0.000 0.195 33 D C 1.772 178.026 176.300 -0.076 0.000 0.989 33 D CA 1.017 55.000 54.000 -0.029 0.000 0.827 33 D CB 0.102 40.887 40.800 -0.025 0.000 0.966 33 D HN 0.010 nan 8.370 nan 0.000 0.456 34 K N 0.963 121.305 120.400 -0.095 0.000 2.089 34 K HA -0.242 4.079 4.320 0.001 0.000 0.210 34 K C 1.878 178.421 176.600 -0.095 0.000 1.048 34 K CA 1.283 57.491 56.287 -0.132 0.000 0.926 34 K CB -0.144 32.304 32.500 -0.087 0.000 0.714 34 K HN 0.257 nan 8.250 nan 0.000 0.448 35 E N 0.152 120.318 120.200 -0.056 0.000 2.150 35 E HA -0.118 4.233 4.350 0.001 0.000 0.193 35 E C 1.911 178.480 176.600 -0.051 0.000 0.985 35 E CA 0.946 57.322 56.400 -0.040 0.000 0.814 35 E CB 0.227 29.915 29.700 -0.020 0.000 0.752 35 E HN 0.122 nan 8.360 nan 0.000 0.466 36 V N 1.099 120.978 119.914 -0.059 0.000 2.323 36 V HA -0.244 3.876 4.120 0.001 0.000 0.244 36 V C 2.379 178.392 176.094 -0.135 0.000 1.041 36 V CA 1.297 63.556 62.300 -0.069 0.000 1.025 36 V CB -0.449 31.360 31.823 -0.025 0.000 0.656 36 V HN 0.241 nan 8.190 nan 0.000 0.451 37 I N 0.065 120.537 120.570 -0.163 0.000 2.091 37 I HA -0.267 3.903 4.170 0.001 0.000 0.239 37 I C 2.759 178.772 176.117 -0.174 0.000 1.061 37 I CA 1.747 62.916 61.300 -0.217 0.000 1.317 37 I CB -0.583 37.278 38.000 -0.233 0.000 1.031 37 I HN 0.307 nan 8.210 nan 0.000 0.401 38 E N 0.477 120.601 120.200 -0.127 0.000 2.136 38 E HA -0.253 4.098 4.350 0.001 0.000 0.202 38 E C 2.181 178.718 176.600 -0.105 0.000 1.019 38 E CA 2.223 58.569 56.400 -0.090 0.000 0.819 38 E CB -0.699 28.969 29.700 -0.053 0.000 0.739 38 E HN 0.564 nan 8.360 nan 0.000 0.458 39 T N 1.986 116.473 114.554 -0.111 0.000 2.674 39 T HA -0.127 4.224 4.350 0.001 0.000 0.265 39 T C 2.236 176.791 174.700 -0.241 0.000 1.039 39 T CA 1.118 63.133 62.100 -0.143 0.000 1.150 39 T CB -0.384 68.433 68.868 -0.084 0.000 0.864 39 T HN 0.087 nan 8.240 nan 0.000 0.427 40 L N 1.685 122.770 121.223 -0.230 0.000 1.990 40 L HA -0.185 4.155 4.340 0.001 0.000 0.213 40 L C 2.949 179.771 176.870 -0.079 0.000 1.072 40 L CA 1.687 56.394 54.840 -0.223 0.000 0.755 40 L CB -1.015 40.861 42.059 -0.306 0.000 0.889 40 L HN 0.402 nan 8.230 nan 0.000 0.432 41 S N -0.556 115.089 115.700 -0.091 0.000 2.413 41 S HA -0.307 4.163 4.470 0.001 0.000 0.237 41 S C 1.822 176.414 174.600 -0.014 0.000 1.044 41 S CA 1.958 60.141 58.200 -0.028 0.000 1.024 41 S CB -0.318 62.848 63.200 -0.056 0.000 0.829 41 S HN 0.483 nan 8.310 nan 0.000 0.475 42 E N 0.964 121.062 120.200 -0.170 0.000 2.060 42 E HA 0.149 4.499 4.350 0.001 0.000 0.189 42 E C 1.897 178.307 176.600 -0.316 0.000 0.974 42 E CA 1.087 57.294 56.400 -0.322 0.000 0.808 42 E CB -0.349 28.925 29.700 -0.710 0.000 0.768 42 E HN 0.680 nan 8.360 nan 0.000 0.453 43 I N 0.221 120.585 120.570 -0.343 0.000 2.118 43 I HA -0.310 3.860 4.170 0.001 0.000 0.241 43 I C 2.117 178.326 176.117 0.153 0.000 1.070 43 I CA 1.507 62.716 61.300 -0.152 0.000 1.327 43 I CB -0.521 37.330 38.000 -0.248 0.000 1.034 43 I HN 0.214 nan 8.210 nan 0.000 0.405 44 Y N 1.484 121.879 120.300 0.157 0.000 2.014 44 Y HA -0.427 4.123 4.550 0.001 0.000 0.272 44 Y C 3.033 178.954 175.900 0.036 0.000 1.164 44 Y CA 2.057 60.269 58.100 0.186 0.000 1.114 44 Y CB -0.881 37.627 38.460 0.081 0.000 0.961 44 Y HN 0.202 nan 8.280 nan 0.000 0.489 45 S N 0.035 115.753 115.700 0.029 0.000 2.389 45 S HA -0.298 4.173 4.470 0.001 0.000 0.231 45 S C 2.019 176.553 174.600 -0.110 0.000 1.052 45 S CA 2.208 60.356 58.200 -0.088 0.000 1.053 45 S CB -0.900 62.285 63.200 -0.026 0.000 0.886 45 S HN 0.532 nan 8.310 nan 0.000 0.456 46 I N 0.805 121.354 120.570 -0.036 0.000 2.076 46 I HA -0.171 3.999 4.170 0.001 0.000 0.237 46 I C 2.446 178.545 176.117 -0.031 0.000 1.059 46 I CA 1.530 62.839 61.300 0.014 0.000 1.317 46 I CB -0.756 37.326 38.000 0.138 0.000 1.037 46 I HN 0.228 nan 8.210 nan 0.000 0.398 47 V N 1.881 121.786 119.914 -0.016 0.000 2.220 47 V HA -0.321 3.799 4.120 0.001 0.000 0.250 47 V C 2.466 178.486 176.094 -0.124 0.000 1.056 47 V CA 2.620 64.894 62.300 -0.044 0.000 1.016 47 V CB -0.877 30.964 31.823 0.030 0.000 0.639 47 V HN 0.571 nan 8.190 nan 0.000 0.446 48 I N -0.817 119.581 120.570 -0.287 0.000 2.264 48 I HA -0.180 3.990 4.170 0.001 0.000 0.248 48 I C 2.195 178.251 176.117 -0.102 0.000 1.111 48 I CA 2.294 63.438 61.300 -0.260 0.000 1.382 48 I CB -1.314 36.375 38.000 -0.518 0.000 1.060 48 I HN 0.210 nan 8.210 nan 0.000 0.418 49 T N 1.361 115.836 114.554 -0.131 0.000 2.701 49 T HA -0.101 4.249 4.350 0.001 0.000 0.263 49 T C 1.880 176.588 174.700 0.013 0.000 1.040 49 T CA 1.968 64.025 62.100 -0.072 0.000 1.147 49 T CB -0.502 68.318 68.868 -0.080 0.000 0.865 49 T HN 0.495 nan 8.240 nan 0.000 0.426 50 L N 0.997 122.215 121.223 -0.008 0.000 1.963 50 L HA -0.265 4.075 4.340 0.001 0.000 0.220 50 L C 2.326 179.223 176.870 0.044 0.000 1.076 50 L CA 2.487 57.330 54.840 0.004 0.000 0.772 50 L CB -0.598 41.443 42.059 -0.031 0.000 0.892 50 L HN 0.293 nan 8.230 nan 0.000 0.435 51 D N -1.327 119.092 120.400 0.032 0.000 2.191 51 D HA -0.323 4.317 4.640 0.001 0.000 0.190 51 D C 2.007 178.335 176.300 0.046 0.000 1.007 51 D CA 2.047 56.065 54.000 0.030 0.000 0.865 51 D CB -0.097 40.709 40.800 0.009 0.000 0.929 51 D HN 0.522 nan 8.370 nan 0.000 0.447 52 H N -0.748 118.318 119.070 -0.006 0.000 2.267 52 H HA -0.117 4.439 4.556 0.001 0.000 0.297 52 H C 2.436 177.793 175.328 0.048 0.000 1.080 52 H CA 1.583 57.639 56.048 0.013 0.000 1.278 52 H CB -0.476 29.285 29.762 -0.002 0.000 1.365 52 H HN 0.101 nan 8.280 nan 0.000 0.489 53 V N 1.048 121.074 119.914 0.187 0.000 2.236 53 V HA -0.341 3.779 4.120 0.001 0.000 0.255 53 V C 2.417 178.647 176.094 0.227 0.000 1.068 53 V CA 2.400 64.801 62.300 0.168 0.000 1.044 53 V CB -0.650 31.236 31.823 0.104 0.000 0.653 53 V HN 0.431 nan 8.190 nan 0.000 0.448 54 E N -0.171 120.154 120.200 0.209 0.000 2.049 54 E HA -0.273 4.077 4.350 0.001 0.000 0.198 54 E C 2.265 178.969 176.600 0.174 0.000 1.007 54 E CA 1.879 58.430 56.400 0.253 0.000 0.809 54 E CB -0.159 29.644 29.700 0.170 0.000 0.749 54 E HN 0.575 nan 8.360 nan 0.000 0.450 55 K N -0.129 120.319 120.400 0.079 0.000 2.020 55 K HA -0.232 4.088 4.320 0.001 0.000 0.212 55 K C 2.195 178.819 176.600 0.041 0.000 1.050 55 K CA 1.370 57.669 56.287 0.019 0.000 0.929 55 K CB -0.334 32.124 32.500 -0.069 0.000 0.714 55 K HN 0.192 nan 8.250 nan 0.000 0.443 56 A N 0.698 123.567 122.820 0.082 0.000 1.917 56 A HA -0.246 4.075 4.320 0.001 0.000 0.219 56 A C 2.092 179.725 177.584 0.082 0.000 1.182 56 A CA 1.745 53.834 52.037 0.086 0.000 0.633 56 A CB -0.854 18.222 19.000 0.127 0.000 0.819 56 A HN 0.512 nan 8.150 nan 0.000 0.448 57 Y N 0.103 120.403 120.300 0.000 0.000 2.373 57 Y HA 0.044 4.594 4.550 0.000 0.000 0.293 57 Y C 1.565 177.386 175.900 -0.132 0.000 1.129 57 Y CA 1.372 59.419 58.100 -0.090 0.000 1.226 57 Y CB -0.127 38.192 38.460 -0.236 0.000 1.000 57 Y HN 0.201 nan 8.280 nan 0.000 0.549 58 L N 0.174 121.310 121.223 -0.145 0.000 2.599 58 L HA 0.045 4.386 4.340 0.001 0.000 0.230 58 L C 1.002 177.771 176.870 -0.169 0.000 1.141 58 L CA 0.721 55.443 54.840 -0.198 0.000 0.877 58 L CB -0.124 41.894 42.059 -0.068 0.000 1.009 58 L HN 0.027 nan 8.230 nan 0.000 0.447 59 K N -0.586 119.727 120.400 -0.145 0.000 2.564 59 K HA 0.113 4.434 4.320 0.001 0.000 0.205 59 K C -0.243 176.285 176.600 -0.120 0.000 1.053 59 K CA -0.160 56.061 56.287 -0.110 0.000 1.072 59 K CB 0.667 33.133 32.500 -0.057 0.000 0.822 59 K HN -0.032 nan 8.250 nan 0.000 0.497 60 D N -0.602 119.675 120.400 -0.205 0.000 2.531 60 D HA -0.257 4.383 4.640 0.001 0.000 0.176 60 D C 1.086 177.342 176.300 -0.074 0.000 1.217 60 D CA 1.923 55.814 54.000 -0.182 0.000 1.125 60 D CB -1.225 39.493 40.800 -0.137 0.000 1.148 60 D HN 0.188 nan 8.370 nan 0.000 0.430 61 S N 0.322 116.001 115.700 -0.036 0.000 2.408 61 S HA -0.220 4.250 4.470 0.001 0.000 0.241 61 S C 1.303 175.926 174.600 0.039 0.000 1.080 61 S CA 1.498 59.703 58.200 0.008 0.000 1.109 61 S CB 0.070 63.285 63.200 0.026 0.000 0.966 61 S HN 0.637 nan 8.310 nan 0.000 0.449 62 I N 1.232 121.849 120.570 0.079 0.000 2.498 62 I HA 0.313 4.483 4.170 0.001 0.000 0.301 62 I C -0.887 175.333 176.117 0.171 0.000 0.984 62 I CA -0.658 60.725 61.300 0.138 0.000 1.204 62 I CB 1.340 39.463 38.000 0.206 0.000 1.362 62 I HN -0.007 nan 8.210 nan 0.000 0.471 63 D N 4.807 125.308 120.400 0.168 0.000 2.185 63 D HA 0.082 4.722 4.640 0.001 0.000 0.247 63 D C 0.497 176.955 176.300 0.262 0.000 1.027 63 D CA -0.186 53.921 54.000 0.177 0.000 0.861 63 D CB 1.951 42.806 40.800 0.093 0.000 1.202 63 D HN 0.644 nan 8.370 nan 0.000 0.453 64 D N 1.539 122.149 120.400 0.350 0.000 2.370 64 D HA -0.295 4.345 4.640 0.001 0.000 0.190 64 D C 1.624 178.036 176.300 0.188 0.000 1.019 64 D CA 3.014 57.203 54.000 0.316 0.000 0.869 64 D CB -0.169 40.775 40.800 0.239 0.000 0.944 64 D HN 0.665 nan 8.370 nan 0.000 0.456 65 T N -0.897 113.736 114.554 0.131 0.000 2.565 65 T HA -0.291 4.060 4.350 0.001 0.000 0.265 65 T C 1.928 176.677 174.700 0.081 0.000 1.082 65 T CA 2.166 64.318 62.100 0.085 0.000 1.173 65 T CB -0.698 68.209 68.868 0.064 0.000 0.864 65 T HN 0.208 nan 8.240 nan 0.000 0.425 66 Q N 0.347 120.206 119.800 0.098 0.000 2.002 66 Q HA -0.146 4.194 4.340 0.001 0.000 0.204 66 Q C 2.158 178.204 176.000 0.077 0.000 0.988 66 Q CA 2.245 58.097 55.803 0.083 0.000 0.843 66 Q CB -0.853 27.944 28.738 0.099 0.000 0.908 66 Q HN 0.830 nan 8.270 nan 0.000 0.420 67 Y N 1.953 122.238 120.300 -0.026 0.000 2.069 67 Y HA -0.288 4.262 4.550 0.000 0.000 0.278 67 Y C 2.270 178.081 175.900 -0.150 0.000 1.175 67 Y CA 2.457 60.484 58.100 -0.122 0.000 1.134 67 Y CB -0.646 37.613 38.460 -0.335 0.000 0.965 67 Y HN 0.113 nan 8.280 nan 0.000 0.498 68 T N 1.554 116.033 114.554 -0.125 0.000 2.821 68 T HA -0.158 4.192 4.350 0.001 0.000 0.267 68 T C 1.484 176.049 174.700 -0.224 0.000 1.046 68 T CA 1.219 63.172 62.100 -0.245 0.000 1.139 68 T CB -0.391 68.469 68.868 -0.012 0.000 0.871 68 T HN 0.494 nan 8.240 nan 0.000 0.454 69 N N 2.115 120.739 118.700 -0.127 0.000 2.022 69 N HA -0.128 4.613 4.740 0.001 0.000 0.194 69 N C 2.310 177.742 175.510 -0.131 0.000 1.057 69 N CA 2.106 55.098 53.050 -0.097 0.000 0.849 69 N CB -1.390 37.067 38.487 -0.049 0.000 1.044 69 N HN 0.539 nan 8.380 nan 0.000 0.424 70 T N 0.852 115.329 114.554 -0.128 0.000 2.649 70 T HA -0.149 4.202 4.350 0.001 0.000 0.268 70 T C 2.273 176.866 174.700 -0.178 0.000 1.036 70 T CA 1.845 63.872 62.100 -0.122 0.000 1.157 70 T CB -1.036 67.779 68.868 -0.088 0.000 0.861 70 T HN 0.008 nan 8.240 nan 0.000 0.445 71 V N 2.296 122.010 119.914 -0.333 0.000 2.237 71 V HA -0.201 3.920 4.120 0.001 0.000 0.245 71 V C 2.630 178.589 176.094 -0.225 0.000 1.046 71 V CA 2.290 64.375 62.300 -0.359 0.000 1.007 71 V CB -1.019 30.389 31.823 -0.691 0.000 0.638 71 V HN 0.485 nan 8.190 nan 0.000 0.445 72 D N -0.310 119.957 120.400 -0.222 0.000 2.157 72 D HA -0.264 4.377 4.640 0.001 0.000 0.191 72 D C 2.217 178.470 176.300 -0.080 0.000 1.004 72 D CA 1.916 55.840 54.000 -0.128 0.000 0.854 72 D CB -0.159 40.576 40.800 -0.108 0.000 0.936 72 D HN 0.353 nan 8.370 nan 0.000 0.446 73 K N -0.314 120.039 120.400 -0.078 0.000 2.001 73 K HA -0.169 4.151 4.320 0.001 0.000 0.214 73 K C 2.328 178.918 176.600 -0.018 0.000 1.050 73 K CA 1.195 57.456 56.287 -0.043 0.000 0.934 73 K CB -0.305 32.170 32.500 -0.042 0.000 0.718 73 K HN 0.193 nan 8.250 nan 0.000 0.443 74 L N 0.854 122.061 121.223 -0.026 0.000 1.971 74 L HA -0.266 4.075 4.340 0.001 0.000 0.215 74 L C 2.632 179.534 176.870 0.054 0.000 1.072 74 L CA 1.342 56.192 54.840 0.018 0.000 0.758 74 L CB -0.521 41.529 42.059 -0.014 0.000 0.889 74 L HN 0.317 nan 8.230 nan 0.000 0.433 75 L N -0.380 120.842 121.223 -0.001 0.000 2.129 75 L HA -0.271 4.069 4.340 0.001 0.000 0.212 75 L C 2.848 179.770 176.870 0.088 0.000 1.087 75 L CA 1.325 56.173 54.840 0.012 0.000 0.757 75 L CB -0.289 41.742 42.059 -0.047 0.000 0.896 75 L HN 0.243 nan 8.230 nan 0.000 0.434 76 K N -0.208 120.221 120.400 0.049 0.000 1.984 76 K HA -0.191 4.130 4.320 0.001 0.000 0.209 76 K C 2.005 178.643 176.600 0.064 0.000 1.046 76 K CA 1.707 58.020 56.287 0.043 0.000 0.934 76 K CB -0.287 32.214 32.500 0.002 0.000 0.717 76 K HN 0.441 nan 8.250 nan 0.000 0.438 77 Q N -0.332 119.506 119.800 0.063 0.000 2.082 77 Q HA -0.234 4.106 4.340 0.001 0.000 0.211 77 Q C 2.030 178.110 176.000 0.134 0.000 1.002 77 Q CA 2.344 58.176 55.803 0.049 0.000 0.868 77 Q CB -0.473 28.342 28.738 0.130 0.000 0.931 77 Q HN 0.290 nan 8.270 nan 0.000 0.414 78 F N 1.643 121.665 119.950 0.120 0.000 2.024 78 F HA -0.369 4.158 4.527 0.001 0.000 0.296 78 F C 2.285 178.146 175.800 0.102 0.000 1.137 78 F CA 2.222 60.321 58.000 0.165 0.000 1.200 78 F CB -0.256 38.793 39.000 0.081 0.000 0.954 78 F HN -0.133 nan 8.300 nan 0.000 0.497 79 K N 0.192 120.725 120.400 0.222 0.000 2.144 79 K HA -0.190 4.131 4.320 0.001 0.000 0.209 79 K C 1.821 178.363 176.600 -0.097 0.000 1.047 79 K CA 1.742 58.062 56.287 0.056 0.000 0.927 79 K CB -0.747 31.825 32.500 0.118 0.000 0.716 79 K HN 0.326 nan 8.250 nan 0.000 0.454 80 V N -0.215 119.627 119.914 -0.120 0.000 2.261 80 V HA -0.276 3.844 4.120 0.001 0.000 0.246 80 V C 1.791 177.730 176.094 -0.257 0.000 1.047 80 V CA 1.961 64.135 62.300 -0.210 0.000 1.015 80 V CB -0.650 30.993 31.823 -0.300 0.000 0.642 80 V HN 0.299 nan 8.190 nan 0.000 0.446 81 Y N 0.074 120.257 120.300 -0.195 0.000 2.114 81 Y HA -0.245 4.305 4.550 0.001 0.000 0.282 81 Y C 2.374 178.123 175.900 -0.251 0.000 1.165 81 Y CA 1.710 59.678 58.100 -0.220 0.000 1.148 81 Y CB -0.368 37.938 38.460 -0.257 0.000 0.972 81 Y HN 0.156 nan 8.280 nan 0.000 0.504 82 L N -0.394 120.707 121.223 -0.203 0.000 2.027 82 L HA -0.215 4.126 4.340 0.001 0.000 0.206 82 L C 0.833 177.633 176.870 -0.116 0.000 1.074 82 L CA 1.592 56.312 54.840 -0.200 0.000 0.745 82 L CB -0.742 41.145 42.059 -0.286 0.000 0.898 82 L HN 0.280 nan 8.230 nan 0.000 0.433 83 N N -0.112 118.521 118.700 -0.112 0.000 2.441 83 N HA 0.014 4.754 4.740 0.001 0.000 0.225 83 N C 0.410 175.875 175.510 -0.074 0.000 1.208 83 N CA -0.402 52.602 53.050 -0.075 0.000 0.847 83 N CB 0.274 38.724 38.487 -0.061 0.000 1.121 83 N HN 0.124 nan 8.380 nan 0.000 0.479 84 S N 0.452 116.107 115.700 -0.075 0.000 2.617 84 S HA -0.022 4.448 4.470 0.001 0.000 0.259 84 S C 1.348 175.922 174.600 -0.043 0.000 1.301 84 S CA -0.429 57.733 58.200 -0.063 0.000 0.984 84 S CB 1.160 64.333 63.200 -0.044 0.000 0.954 84 S HN 0.266 nan 8.310 nan 0.000 0.572 85 Q N 1.401 121.181 119.800 -0.035 0.000 1.993 85 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 85 Q C 0.193 176.181 176.000 -0.019 0.000 0.984 85 Q CA 1.393 57.181 55.803 -0.025 0.000 0.837 85 Q CB -0.536 28.189 28.738 -0.021 0.000 0.902 85 Q HN 0.630 nan 8.270 nan 0.000 0.423 86 N N 1.909 120.600 118.700 -0.015 0.000 2.819 86 N HA -0.050 4.691 4.740 0.001 0.000 0.284 86 N C 0.686 176.189 175.510 -0.011 0.000 1.196 86 N CA 0.126 53.171 53.050 -0.009 0.000 1.114 86 N CB 0.463 38.948 38.487 -0.003 0.000 1.437 86 N HN 0.236 nan 8.380 nan 0.000 0.518 87 K N 1.991 122.382 120.400 -0.015 0.000 2.168 87 K HA -0.056 4.265 4.320 0.001 0.000 0.201 87 K C 0.827 177.421 176.600 -0.009 0.000 1.049 87 K CA 0.801 57.076 56.287 -0.020 0.000 0.974 87 K CB 0.493 32.977 32.500 -0.026 0.000 0.792 87 K HN 0.239 nan 8.250 nan 0.000 0.463 88 E N 1.520 121.718 120.200 -0.004 0.000 2.055 88 E HA -0.234 4.117 4.350 0.001 0.000 0.209 88 E C 1.822 178.429 176.600 0.013 0.000 1.036 88 E CA 1.738 58.138 56.400 -0.001 0.000 0.849 88 E CB -0.458 29.240 29.700 -0.003 0.000 0.767 88 E HN 0.251 nan 8.360 nan 0.000 0.461 89 E N 0.525 120.742 120.200 0.028 0.000 2.171 89 E HA -0.171 4.180 4.350 0.001 0.000 0.197 89 E C 2.182 178.855 176.600 0.121 0.000 0.997 89 E CA 0.769 57.210 56.400 0.069 0.000 0.810 89 E CB -0.363 29.381 29.700 0.073 0.000 0.738 89 E HN 0.371 nan 8.360 nan 0.000 0.467 90 I N 1.643 122.257 120.570 0.074 0.000 2.032 90 I HA -0.360 3.811 4.170 0.001 0.000 0.228 90 I C 2.139 178.314 176.117 0.097 0.000 1.030 90 I CA 1.358 62.700 61.300 0.070 0.000 1.318 90 I CB -0.526 37.459 38.000 -0.024 0.000 1.049 90 I HN 0.120 nan 8.210 nan 0.000 0.387 91 N N 0.586 119.306 118.700 0.034 0.000 2.182 91 N HA -0.269 4.471 4.740 0.001 0.000 0.192 91 N C 1.825 177.347 175.510 0.021 0.000 1.007 91 N CA 1.117 54.184 53.050 0.028 0.000 0.873 91 N CB -0.183 38.308 38.487 0.007 0.000 0.998 91 N HN 0.344 nan 8.380 nan 0.000 0.436 92 K N 1.268 121.678 120.400 0.017 0.000 1.975 92 K HA -0.188 4.132 4.320 0.001 0.000 0.224 92 K C 1.570 178.089 176.600 -0.134 0.000 1.038 92 K CA 1.479 57.736 56.287 -0.050 0.000 1.009 92 K CB -0.505 31.974 32.500 -0.035 0.000 0.750 92 K HN 0.233 nan 8.250 nan 0.000 0.445 93 H N -0.927 118.039 119.070 -0.173 0.000 2.556 93 H HA 0.038 4.594 4.556 0.001 0.000 0.268 93 H C -0.361 174.202 175.328 -1.275 0.000 0.996 93 H CA 0.578 56.220 56.048 -0.676 0.000 1.157 93 H CB -0.028 29.291 29.762 -0.737 0.000 1.355 93 H HN 0.095 nan 8.280 nan 0.000 0.597 94 F N 0.616 120.642 119.950 0.127 0.000 2.872 94 F HA 0.214 4.742 4.527 0.001 0.000 0.365 94 F C 0.508 176.331 175.800 0.039 0.000 1.296 94 F CA -0.825 57.240 58.000 0.108 0.000 1.199 94 F CB 0.515 39.560 39.000 0.075 0.000 1.687 94 F HN -0.181 nan 8.300 nan 0.000 0.604 95 Q N 0.111 119.989 119.800 0.130 0.000 2.696 95 Q HA 0.229 4.570 4.340 0.001 0.000 0.305 95 Q C 0.677 176.746 176.000 0.115 0.000 1.153 95 Q CA -0.031 55.824 55.803 0.087 0.000 0.862 95 Q CB -0.184 28.585 28.738 0.052 0.000 3.939 95 Q HN 0.432 nan 8.270 nan 0.000 0.458 96 S N -0.210 115.554 115.700 0.106 0.000 2.560 96 S HA -0.065 4.406 4.470 0.001 0.000 0.276 96 S C 1.506 176.211 174.600 0.176 0.000 1.350 96 S CA -0.231 58.041 58.200 0.120 0.000 1.024 96 S CB -0.054 63.204 63.200 0.096 0.000 0.864 96 S HN 0.376 nan 8.310 nan 0.000 0.536 97 I N 1.210 121.888 120.570 0.179 0.000 2.087 97 I HA -0.271 3.899 4.170 0.001 0.000 0.240 97 I C 2.644 178.895 176.117 0.222 0.000 1.054 97 I CA 1.698 63.133 61.300 0.224 0.000 1.311 97 I CB -0.382 37.718 38.000 0.166 0.000 1.024 97 I HN 0.679 nan 8.210 nan 0.000 0.402 98 E N 0.964 121.256 120.200 0.153 0.000 2.055 98 E HA -0.323 4.028 4.350 0.001 0.000 0.209 98 E C 2.103 178.796 176.600 0.156 0.000 1.036 98 E CA 2.243 58.720 56.400 0.128 0.000 0.849 98 E CB -0.498 29.257 29.700 0.092 0.000 0.767 98 E HN 0.464 nan 8.360 nan 0.000 0.461 99 A N -0.230 122.691 122.820 0.167 0.000 1.884 99 A HA -0.237 4.084 4.320 0.001 0.000 0.219 99 A C 2.313 180.044 177.584 0.246 0.000 1.197 99 A CA 1.956 54.100 52.037 0.179 0.000 0.637 99 A CB -1.203 17.900 19.000 0.172 0.000 0.827 99 A HN 0.477 nan 8.150 nan 0.000 0.450 100 F N 0.623 120.664 119.950 0.152 0.000 2.216 100 F HA -0.202 4.325 4.527 0.001 0.000 0.300 100 F C 2.365 178.278 175.800 0.189 0.000 1.085 100 F CA 1.275 59.388 58.000 0.190 0.000 1.326 100 F CB -0.542 38.579 39.000 0.201 0.000 1.027 100 F HN 0.330 nan 8.300 nan 0.000 0.497 101 C N 0.134 119.549 119.300 0.193 0.000 2.432 101 C HA -0.093 4.367 4.460 0.001 0.000 0.282 101 C C 1.997 177.030 174.990 0.071 0.000 1.388 101 C CA 0.913 59.989 59.018 0.098 0.000 1.777 101 C CB -1.104 26.710 27.740 0.123 0.000 1.882 101 C HN 0.415 nan 8.230 nan 0.000 0.520 102 D N -0.084 120.362 120.400 0.077 0.000 2.392 102 D HA 0.010 4.651 4.640 0.001 0.000 0.206 102 D C 2.024 178.348 176.300 0.040 0.000 1.046 102 D CA 0.767 54.804 54.000 0.061 0.000 0.865 102 D CB -0.367 40.469 40.800 0.061 0.000 0.969 102 D HN 0.372 nan 8.370 nan 0.000 0.509 103 T N -0.416 114.161 114.554 0.037 0.000 2.951 103 T HA -0.133 4.217 4.350 0.001 0.000 0.268 103 T C 1.630 176.330 174.700 -0.001 0.000 1.073 103 T CA 0.611 62.730 62.100 0.031 0.000 1.134 103 T CB -0.096 68.827 68.868 0.091 0.000 0.884 103 T HN 0.238 nan 8.240 nan 0.000 0.479 104 Y N 1.735 121.953 120.300 -0.136 0.000 2.476 104 Y HA 0.218 4.769 4.550 0.001 0.000 0.283 104 Y C 0.685 176.564 175.900 -0.035 0.000 1.109 104 Y CA 0.009 58.048 58.100 -0.102 0.000 1.246 104 Y CB 0.165 38.565 38.460 -0.100 0.000 1.068 104 Y HN 0.148 nan 8.280 nan 0.000 0.552 105 N N 0.799 119.554 118.700 0.092 0.000 2.663 105 N HA -0.217 4.524 4.740 0.001 0.000 0.263 105 N C -1.063 174.644 175.510 0.329 0.000 1.109 105 N CA 0.852 53.964 53.050 0.104 0.000 0.701 105 N CB -1.726 36.748 38.487 -0.022 0.000 0.879 105 N HN 0.544 nan 8.380 nan 0.000 0.550 106 I N -1.023 119.750 120.570 0.339 0.000 2.278 106 I HA 0.220 4.391 4.170 0.001 0.000 0.300 106 I C 0.456 176.651 176.117 0.130 0.000 1.174 106 I CA -0.561 60.890 61.300 0.252 0.000 1.347 106 I CB 0.218 38.264 38.000 0.076 0.000 1.473 106 I HN 0.095 nan 8.210 nan 0.000 0.595 107 T N 5.223 119.857 114.554 0.133 0.000 2.704 107 T HA 0.169 4.520 4.350 0.001 0.000 0.271 107 T C 1.025 175.752 174.700 0.046 0.000 1.000 107 T CA 0.764 62.909 62.100 0.074 0.000 1.216 107 T CB 0.715 69.623 68.868 0.066 0.000 0.961 107 T HN 0.881 nan 8.240 nan 0.000 0.515 108 A N 2.731 125.569 122.820 0.030 0.000 1.878 108 A HA 0.457 4.777 4.320 0.001 0.000 0.201 108 A C 1.593 179.179 177.584 0.003 0.000 1.684 108 A CA 0.427 52.469 52.037 0.009 0.000 1.113 108 A CB -0.075 18.930 19.000 0.008 0.000 1.131 108 A HN 0.683 nan 8.150 nan 0.000 0.472 109 S N -0.204 115.503 115.700 0.013 0.000 3.023 109 S HA -0.304 4.166 4.470 0.001 0.000 0.318 109 S C 0.942 175.545 174.600 0.004 0.000 1.285 109 S CA 1.915 60.120 58.200 0.009 0.000 1.050 109 S CB -0.876 62.328 63.200 0.006 0.000 1.161 109 S HN 0.861 nan 8.310 nan 0.000 0.702 110 N N -0.700 118.001 118.700 0.001 0.000 2.994 110 N HA 0.360 5.100 4.740 0.001 0.000 0.287 110 N C 1.440 176.948 175.510 -0.003 0.000 0.846 110 N CA 0.858 53.908 53.050 -0.000 0.000 1.256 110 N CB -1.011 37.473 38.487 -0.005 0.000 1.330 110 N HN 0.151 nan 8.380 nan 0.000 1.205 111 A N 1.971 124.785 122.820 -0.009 0.000 1.958 111 A HA -0.114 4.207 4.320 0.001 0.000 0.221 111 A C 2.033 179.590 177.584 -0.045 0.000 1.178 111 A CA 1.751 53.772 52.037 -0.027 0.000 0.642 111 A CB -1.251 17.730 19.000 -0.032 0.000 0.816 111 A HN 0.498 nan 8.150 nan 0.000 0.453 112 I N -0.121 120.434 120.570 -0.024 0.000 2.185 112 I HA -0.305 3.865 4.170 0.001 0.000 0.246 112 I C 2.371 178.471 176.117 -0.028 0.000 1.088 112 I CA 2.105 63.394 61.300 -0.018 0.000 1.347 112 I CB -1.668 36.337 38.000 0.009 0.000 1.041 112 I HN 0.342 nan 8.210 nan 0.000 0.415 113 T N 0.311 114.854 114.554 -0.018 0.000 2.951 113 T HA -0.036 4.314 4.350 0.001 0.000 0.268 113 T C 1.997 176.682 174.700 -0.026 0.000 1.073 113 T CA 0.617 62.709 62.100 -0.013 0.000 1.134 113 T CB -0.183 68.685 68.868 0.001 0.000 0.884 113 T HN 0.289 nan 8.240 nan 0.000 0.479 114 R N 0.889 121.364 120.500 -0.041 0.000 2.070 114 R HA 0.054 4.394 4.340 0.001 0.000 0.233 114 R C 2.064 178.308 176.300 -0.093 0.000 1.137 114 R CA 0.950 57.014 56.100 -0.059 0.000 0.945 114 R CB -1.014 29.240 30.300 -0.076 0.000 0.845 114 R HN 0.320 nan 8.270 nan 0.000 0.430 115 L N 1.735 122.869 121.223 -0.149 0.000 2.642 115 L HA -0.092 4.248 4.340 0.001 0.000 0.236 115 L C 1.387 178.208 176.870 -0.082 0.000 1.169 115 L CA 1.372 56.097 54.840 -0.192 0.000 0.851 115 L CB -0.333 41.540 42.059 -0.310 0.000 0.968 115 L HN 0.058 nan 8.230 nan 0.000 0.453 116 E N -0.518 119.654 120.200 -0.047 0.000 2.501 116 E HA 0.201 4.552 4.350 0.001 0.000 0.201 116 E C 0.116 176.710 176.600 -0.009 0.000 1.016 116 E CA 0.030 56.420 56.400 -0.015 0.000 0.920 116 E CB 0.433 30.130 29.700 -0.005 0.000 1.023 116 E HN 0.129 nan 8.360 nan 0.000 0.474 117 R N -0.378 120.111 120.500 -0.019 0.000 3.066 117 R HA 0.143 4.483 4.340 0.001 0.000 0.201 117 R C -0.178 176.112 176.300 -0.018 0.000 1.606 117 R CA -0.012 56.082 56.100 -0.009 0.000 1.062 117 R CB -0.132 30.166 30.300 -0.002 0.000 1.545 117 R HN 0.068 nan 8.270 nan 0.000 0.543 118 G N 3.755 112.543 108.800 -0.020 0.000 2.529 118 G HA2 0.300 4.261 3.960 0.001 0.000 0.285 118 G HA3 0.300 4.261 3.960 0.001 0.000 0.285 118 G C -0.073 174.813 174.900 -0.022 0.000 0.632 118 G CA 1.005 46.089 45.100 -0.027 0.000 2.116 118 G HN 0.516 nan 8.290 nan 0.000 0.538 119 I N -2.057 118.495 120.570 -0.030 0.000 2.721 119 I HA 0.384 4.554 4.170 0.001 0.000 0.292 119 I C -2.856 173.249 176.117 -0.020 0.000 1.674 119 I CA -2.483 58.800 61.300 -0.028 0.000 0.993 119 I CB 1.595 39.588 38.000 -0.012 0.000 1.448 119 I HN -0.026 nan 8.210 nan 0.000 0.500 120 P HA 0.366 nan 4.420 nan 0.000 0.274 120 P C -0.906 176.428 177.300 0.058 0.000 1.237 120 P CA -0.145 62.977 63.100 0.036 0.000 0.793 120 P CB 1.148 32.839 31.700 -0.015 0.000 0.977 121 I N 1.850 122.471 120.570 0.085 0.000 2.392 121 I HA 0.069 4.239 4.170 0.001 0.000 0.295 121 I C 0.749 176.905 176.117 0.065 0.000 0.985 121 I CA 0.291 61.626 61.300 0.058 0.000 1.221 121 I CB 0.313 38.339 38.000 0.043 0.000 1.366 121 I HN 0.599 nan 8.210 nan 0.000 0.467 122 T N 3.460 118.044 114.554 0.050 0.000 4.107 122 T HA -0.167 4.184 4.350 0.001 0.000 0.332 122 T C 0.208 174.948 174.700 0.067 0.000 0.795 122 T CA 1.142 63.272 62.100 0.051 0.000 1.900 122 T CB -1.472 67.425 68.868 0.048 0.000 1.940 122 T HN 1.169 nan 8.240 nan 0.000 0.832 123 A N 0.000 122.876 122.820 0.093 0.000 2.254 123 A HA 0.000 4.320 4.320 0.001 0.000 0.244 123 A CA 0.000 nan 52.037 nan 0.000 0.836 123 A CB 0.000 19.000 19.000 0.001 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486