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 1etv_1_B DATA FIRST_RESID 5 DATA SEQUENCE RVNSDVLTVX XXXXXXXXXX KPLRDSVKQA LKNYFAQXXX QDVNDLYELV DATA SEQUENCE LAEVEQPLLD MVMQYTRANQ TRAALMMGIN RGTLRKKLKK YGMN 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.304 176.300 0.007 0.000 0.893 5 R CA 0.000 56.104 56.100 0.006 0.000 0.921 5 R CB 0.000 30.303 30.300 0.006 0.000 0.687 6 V N 1.108 121.025 119.914 0.005 0.000 2.769 6 V HA 0.445 4.565 4.120 0.000 0.000 0.312 6 V C 0.900 176.996 176.094 0.003 0.000 1.061 6 V CA -0.724 61.579 62.300 0.005 0.000 0.931 6 V CB 1.873 33.698 31.823 0.004 0.000 1.010 6 V HN 0.975 nan 8.190 nan 0.000 0.433 7 N N 2.070 120.773 118.700 0.004 0.000 2.018 7 N HA -0.133 4.607 4.740 0.000 0.000 0.196 7 N C 0.810 176.320 175.510 -0.001 0.000 1.043 7 N CA 2.060 55.111 53.050 0.002 0.000 0.856 7 N CB 0.196 38.684 38.487 0.003 0.000 1.042 7 N HN 1.065 nan 8.380 nan 0.000 0.423 8 S N -1.918 113.780 115.700 -0.004 0.000 2.685 8 S HA 0.369 4.839 4.470 0.000 0.000 0.282 8 S C -1.071 173.524 174.600 -0.008 0.000 1.159 8 S CA -0.880 57.316 58.200 -0.007 0.000 0.833 8 S CB 2.127 65.321 63.200 -0.010 0.000 1.151 8 S HN 0.147 nan 8.310 nan 0.000 0.485 9 D N 0.780 121.174 120.400 -0.010 0.000 2.620 9 D HA 0.162 4.802 4.640 0.000 0.000 0.260 9 D C 1.364 177.655 176.300 -0.014 0.000 1.367 9 D CA 0.227 54.221 54.000 -0.011 0.000 0.805 9 D CB 1.114 41.909 40.800 -0.008 0.000 1.096 9 D HN 0.458 nan 8.370 nan 0.000 0.488 10 V N -1.816 118.088 119.914 -0.018 0.000 3.541 10 V HA 0.240 4.361 4.120 0.000 0.000 0.267 10 V C 0.652 176.729 176.094 -0.028 0.000 1.213 10 V CA 0.283 62.570 62.300 -0.023 0.000 1.149 10 V CB -0.395 31.412 31.823 -0.027 0.000 0.822 10 V HN 0.015 nan 8.190 nan 0.000 0.462 11 L N 3.189 124.396 121.223 -0.027 0.000 2.283 11 L HA 0.608 4.948 4.340 0.000 0.000 0.281 11 L C 0.110 176.964 176.870 -0.026 0.000 1.033 11 L CA 0.079 54.900 54.840 -0.031 0.000 0.848 11 L CB 1.243 43.282 42.059 -0.033 0.000 1.226 11 L HN 0.408 nan 8.230 nan 0.000 0.429 12 T N 0.159 114.698 114.554 -0.026 0.000 2.893 12 T HA 0.693 5.044 4.350 0.000 0.000 0.291 12 T C -0.557 174.130 174.700 -0.023 0.000 1.028 12 T CA -0.706 61.381 62.100 -0.022 0.000 0.995 12 T CB 2.563 71.420 68.868 -0.018 0.000 1.051 12 T HN 0.193 nan 8.240 nan 0.000 0.470 26 P HA -0.022 nan 4.420 nan 0.000 0.269 26 P C 0.833 178.122 177.300 -0.019 0.000 1.209 26 P CA 0.093 63.184 63.100 -0.015 0.000 0.776 26 P CB 0.785 32.479 31.700 -0.011 0.000 0.876 27 L N 4.640 125.849 121.223 -0.023 0.000 2.043 27 L HA -0.210 4.130 4.340 0.000 0.000 0.212 27 L C 2.849 179.702 176.870 -0.027 0.000 1.075 27 L CA 1.994 56.817 54.840 -0.028 0.000 0.752 27 L CB -1.087 40.952 42.059 -0.033 0.000 0.891 27 L HN 0.417 nan 8.230 nan 0.000 0.432 28 R N -1.125 119.362 120.500 -0.021 0.000 2.117 28 R HA -0.215 4.125 4.340 0.000 0.000 0.243 28 R C 1.651 177.941 176.300 -0.017 0.000 1.143 28 R CA 1.910 57.999 56.100 -0.017 0.000 0.968 28 R CB -1.212 29.083 30.300 -0.008 0.000 0.863 28 R HN 0.318 nan 8.270 nan 0.000 0.444 29 D N 0.791 121.181 120.400 -0.016 0.000 2.144 29 D HA -0.076 4.564 4.640 0.000 0.000 0.199 29 D C 1.902 178.188 176.300 -0.022 0.000 0.984 29 D CA 1.740 55.732 54.000 -0.014 0.000 0.834 29 D CB -0.107 40.686 40.800 -0.012 0.000 0.955 29 D HN 0.262 nan 8.370 nan 0.000 0.465 30 S N -0.432 115.251 115.700 -0.028 0.000 2.402 30 S HA -0.078 4.392 4.470 0.000 0.000 0.229 30 S C 2.213 176.783 174.600 -0.049 0.000 1.021 30 S CA 0.362 58.541 58.200 -0.036 0.000 0.974 30 S CB -0.066 63.111 63.200 -0.038 0.000 0.800 30 S HN 0.096 nan 8.310 nan 0.000 0.484 31 V N 1.872 121.757 119.914 -0.050 0.000 2.379 31 V HA -0.136 3.985 4.120 0.000 0.000 0.245 31 V C 2.234 178.286 176.094 -0.071 0.000 1.044 31 V CA 1.500 63.761 62.300 -0.065 0.000 1.036 31 V CB -0.483 31.308 31.823 -0.054 0.000 0.664 31 V HN 0.410 nan 8.190 nan 0.000 0.453 32 K N -0.256 120.117 120.400 -0.046 0.000 2.026 32 K HA -0.182 4.138 4.320 0.000 0.000 0.208 32 K C 2.339 178.905 176.600 -0.057 0.000 1.048 32 K CA 1.327 57.590 56.287 -0.039 0.000 0.929 32 K CB -0.233 32.263 32.500 -0.008 0.000 0.713 32 K HN 0.410 nan 8.250 nan 0.000 0.439 33 Q N 0.350 120.124 119.800 -0.044 0.000 2.084 33 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 33 Q C 2.227 178.189 176.000 -0.064 0.000 0.978 33 Q CA 1.702 57.481 55.803 -0.041 0.000 0.844 33 Q CB -0.582 28.139 28.738 -0.028 0.000 0.898 33 Q HN 0.332 nan 8.270 nan 0.000 0.426 34 A N 1.057 123.829 122.820 -0.079 0.000 1.908 34 A HA -0.133 4.187 4.320 0.000 0.000 0.218 34 A C 2.308 179.804 177.584 -0.146 0.000 1.181 34 A CA 1.218 53.199 52.037 -0.094 0.000 0.627 34 A CB -0.727 18.210 19.000 -0.105 0.000 0.818 34 A HN 0.306 nan 8.150 nan 0.000 0.445 35 L N -0.871 120.213 121.223 -0.231 0.000 2.072 35 L HA -0.167 4.173 4.340 0.000 0.000 0.205 35 L C 2.612 179.120 176.870 -0.604 0.000 1.079 35 L CA 1.841 56.382 54.840 -0.499 0.000 0.752 35 L CB -0.394 41.363 42.059 -0.503 0.000 0.906 35 L HN 0.501 nan 8.230 nan 0.000 0.436 36 K N 0.706 120.951 120.400 -0.259 0.000 2.032 36 K HA -0.270 4.050 4.320 0.000 0.000 0.209 36 K C 1.943 178.527 176.600 -0.026 0.000 1.048 36 K CA 2.103 58.351 56.287 -0.065 0.000 0.927 36 K CB -0.147 32.357 32.500 0.007 0.000 0.712 36 K HN 0.137 nan 8.250 nan 0.000 0.441 37 N N -0.443 118.235 118.700 -0.037 0.000 2.120 37 N HA -0.234 4.506 4.740 0.000 0.000 0.188 37 N C 1.738 177.267 175.510 0.032 0.000 1.024 37 N CA 1.449 54.501 53.050 0.004 0.000 0.852 37 N CB -0.326 38.163 38.487 0.003 0.000 1.003 37 N HN 0.359 nan 8.380 nan 0.000 0.424 38 Y N 0.060 120.274 120.300 -0.142 0.000 2.145 38 Y HA -0.113 4.437 4.550 0.000 0.000 0.286 38 Y C 1.590 177.521 175.900 0.052 0.000 1.145 38 Y CA 1.548 59.588 58.100 -0.100 0.000 1.148 38 Y CB -0.697 37.637 38.460 -0.210 0.000 0.981 38 Y HN 0.014 nan 8.280 nan 0.000 0.507 39 F N 0.378 120.295 119.950 -0.055 0.000 2.202 39 F HA -0.137 4.390 4.527 -0.000 0.000 0.301 39 F C 2.603 178.322 175.800 -0.135 0.000 1.082 39 F CA 0.715 58.636 58.000 -0.131 0.000 1.313 39 F CB -1.699 37.295 39.000 -0.011 0.000 1.024 39 F HN 0.163 nan 8.300 nan 0.000 0.495 40 A N -0.268 122.609 122.820 0.094 0.000 2.285 40 A HA -0.114 4.206 4.320 0.000 0.000 0.214 40 A C 1.081 178.655 177.584 -0.017 0.000 1.188 40 A CA 1.076 53.135 52.037 0.035 0.000 0.707 40 A CB -0.653 18.363 19.000 0.027 0.000 0.771 40 A HN 0.505 nan 8.150 nan 0.000 0.488 46 D N 1.549 121.950 120.400 0.003 0.000 2.256 46 D HA 0.497 5.137 4.640 0.000 0.000 0.250 46 D C -0.088 176.241 176.300 0.049 0.000 1.093 46 D CA -0.200 53.810 54.000 0.017 0.000 0.882 46 D CB 2.364 43.174 40.800 0.016 0.000 1.185 46 D HN 0.037 nan 8.370 nan 0.000 0.437 47 V N 2.543 122.499 119.914 0.069 0.000 2.735 47 V HA 0.269 4.389 4.120 0.000 0.000 0.310 47 V C 0.282 176.437 176.094 0.102 0.000 1.061 47 V CA -0.764 61.611 62.300 0.126 0.000 0.913 47 V CB 1.907 33.860 31.823 0.217 0.000 1.005 47 V HN 0.641 nan 8.190 nan 0.000 0.428 48 N N 0.927 119.689 118.700 0.102 0.000 2.193 48 N HA 0.101 4.841 4.740 0.000 0.000 0.236 48 N C -0.250 175.313 175.510 0.088 0.000 1.347 48 N CA -0.050 53.049 53.050 0.081 0.000 0.812 48 N CB 0.404 38.925 38.487 0.058 0.000 1.297 48 N HN 0.669 nan 8.380 nan 0.000 0.499 49 D N -0.640 119.823 120.400 0.104 0.000 2.740 49 D HA 0.070 4.710 4.640 0.000 0.000 0.305 49 D C 0.833 177.190 176.300 0.094 0.000 1.583 49 D CA -0.462 53.596 54.000 0.096 0.000 0.790 49 D CB -0.491 40.352 40.800 0.072 0.000 1.187 49 D HN 0.058 nan 8.370 nan 0.000 0.447 50 L N 0.167 121.465 121.223 0.125 0.000 2.131 50 L HA -0.048 4.292 4.340 0.000 0.000 0.210 50 L C 1.863 178.782 176.870 0.081 0.000 1.092 50 L CA 1.535 56.436 54.840 0.101 0.000 0.759 50 L CB -0.742 41.434 42.059 0.194 0.000 0.903 50 L HN 0.211 nan 8.230 nan 0.000 0.435 51 Y N 0.393 120.712 120.300 0.032 0.000 2.133 51 Y HA -0.257 4.293 4.550 0.000 0.000 0.287 51 Y C 2.643 178.550 175.900 0.012 0.000 1.134 51 Y CA 2.118 60.231 58.100 0.021 0.000 1.133 51 Y CB -0.256 38.220 38.460 0.026 0.000 0.987 51 Y HN 0.370 nan 8.280 nan 0.000 0.502 52 E N 0.331 120.551 120.200 0.033 0.000 2.118 52 E HA -0.216 4.134 4.350 0.000 0.000 0.195 52 E C 2.072 178.617 176.600 -0.092 0.000 0.992 52 E CA 1.406 57.786 56.400 -0.033 0.000 0.804 52 E CB -0.739 28.997 29.700 0.060 0.000 0.741 52 E HN 0.497 nan 8.360 nan 0.000 0.458 53 L N -0.436 120.739 121.223 -0.081 0.000 1.989 53 L HA -0.151 4.189 4.340 0.000 0.000 0.211 53 L C 2.328 179.097 176.870 -0.168 0.000 1.071 53 L CA 1.617 56.389 54.840 -0.114 0.000 0.749 53 L CB -0.601 41.371 42.059 -0.146 0.000 0.890 53 L HN 0.126 nan 8.230 nan 0.000 0.431 54 V N -0.774 119.015 119.914 -0.209 0.000 2.358 54 V HA -0.252 3.868 4.120 0.000 0.000 0.246 54 V C 2.434 178.378 176.094 -0.250 0.000 1.047 54 V CA 1.601 63.765 62.300 -0.227 0.000 1.035 54 V CB -0.576 31.117 31.823 -0.217 0.000 0.658 54 V HN 0.481 nan 8.190 nan 0.000 0.452 55 L N 0.908 121.918 121.223 -0.355 0.000 2.012 55 L HA -0.150 4.191 4.340 0.000 0.000 0.210 55 L C 2.462 179.244 176.870 -0.146 0.000 1.073 55 L CA 2.492 57.146 54.840 -0.310 0.000 0.748 55 L CB -0.882 40.928 42.059 -0.416 0.000 0.891 55 L HN 0.241 nan 8.230 nan 0.000 0.431 56 A N -1.052 121.718 122.820 -0.084 0.000 1.933 56 A HA -0.234 4.086 4.320 0.000 0.000 0.218 56 A C 2.233 179.692 177.584 -0.208 0.000 1.175 56 A CA 1.631 53.647 52.037 -0.035 0.000 0.628 56 A CB -0.664 18.397 19.000 0.101 0.000 0.814 56 A HN 0.533 nan 8.150 nan 0.000 0.444 57 E N -0.463 119.636 120.200 -0.170 0.000 2.268 57 E HA -0.061 4.289 4.350 0.000 0.000 0.195 57 E C 1.530 178.022 176.600 -0.179 0.000 0.995 57 E CA 1.309 57.605 56.400 -0.173 0.000 0.836 57 E CB -0.069 29.538 29.700 -0.154 0.000 0.763 57 E HN 0.293 nan 8.360 nan 0.000 0.491 58 V N -0.117 119.690 119.914 -0.179 0.000 2.922 58 V HA 0.016 4.136 4.120 0.000 0.000 0.242 58 V C 1.917 177.912 176.094 -0.166 0.000 1.094 58 V CA 1.024 63.232 62.300 -0.152 0.000 1.106 58 V CB -0.139 31.608 31.823 -0.126 0.000 0.799 58 V HN 0.179 nan 8.190 nan 0.000 0.474 59 E N 0.118 120.202 120.200 -0.193 0.000 2.106 59 E HA -0.252 4.099 4.350 0.000 0.000 0.192 59 E C 2.255 178.665 176.600 -0.317 0.000 0.984 59 E CA 1.294 57.584 56.400 -0.183 0.000 0.806 59 E CB -0.046 29.620 29.700 -0.055 0.000 0.750 59 E HN 0.628 nan 8.360 nan 0.000 0.458 60 Q N 0.101 119.559 119.800 -0.569 0.000 2.002 60 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 60 Q C -0.635 175.217 176.000 -0.247 0.000 0.988 60 Q CA 2.024 57.502 55.803 -0.542 0.000 0.843 60 Q CB -0.866 27.536 28.738 -0.561 0.000 0.908 60 Q HN 0.313 nan 8.270 nan 0.000 0.420 61 P HA -0.169 nan 4.420 nan 0.000 0.218 61 P C 1.408 178.655 177.300 -0.087 0.000 1.149 61 P CA 1.014 64.045 63.100 -0.116 0.000 0.817 61 P CB 0.020 31.656 31.700 -0.106 0.000 0.785 62 L N -0.294 120.872 121.223 -0.095 0.000 2.027 62 L HA -0.089 4.251 4.340 0.000 0.000 0.206 62 L C 2.587 179.433 176.870 -0.040 0.000 1.074 62 L CA 1.633 56.435 54.840 -0.063 0.000 0.745 62 L CB -1.492 40.532 42.059 -0.059 0.000 0.898 62 L HN -0.205 nan 8.230 nan 0.000 0.433 63 L N -0.297 120.902 121.223 -0.040 0.000 2.046 63 L HA -0.218 4.122 4.340 0.000 0.000 0.208 63 L C 2.343 179.213 176.870 0.001 0.000 1.077 63 L CA 1.595 56.434 54.840 -0.002 0.000 0.747 63 L CB -0.816 41.257 42.059 0.024 0.000 0.896 63 L HN 0.417 nan 8.230 nan 0.000 0.432 64 D N -0.063 120.325 120.400 -0.021 0.000 2.087 64 D HA -0.232 4.408 4.640 0.000 0.000 0.192 64 D C 2.224 178.528 176.300 0.005 0.000 0.993 64 D CA 1.615 55.609 54.000 -0.010 0.000 0.828 64 D CB 0.069 40.851 40.800 -0.030 0.000 0.968 64 D HN 0.005 nan 8.370 nan 0.000 0.448 65 M N 0.134 119.733 119.600 -0.003 0.000 2.117 65 M HA -0.088 4.392 4.480 0.000 0.000 0.262 65 M C 2.418 178.747 176.300 0.048 0.000 1.065 65 M CA 0.680 55.989 55.300 0.015 0.000 1.114 65 M CB -1.014 31.579 32.600 -0.012 0.000 1.361 65 M HN 0.046 nan 8.290 nan 0.000 0.408 66 V N 0.113 120.045 119.914 0.031 0.000 2.343 66 V HA -0.257 3.863 4.120 0.000 0.000 0.247 66 V C 2.654 178.807 176.094 0.099 0.000 1.051 66 V CA 1.296 63.633 62.300 0.062 0.000 1.036 66 V CB -0.620 31.223 31.823 0.032 0.000 0.654 66 V HN 0.389 nan 8.190 nan 0.000 0.451 67 M N -0.586 119.052 119.600 0.063 0.000 2.213 67 M HA -0.174 4.306 4.480 0.000 0.000 0.263 67 M C 2.223 178.557 176.300 0.057 0.000 1.062 67 M CA 1.626 56.959 55.300 0.055 0.000 1.105 67 M CB -1.084 31.538 32.600 0.037 0.000 1.385 67 M HN 0.462 nan 8.290 nan 0.000 0.417 68 Q N -1.312 118.527 119.800 0.065 0.000 2.079 68 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 68 Q C 2.012 178.060 176.000 0.080 0.000 0.974 68 Q CA 1.465 57.303 55.803 0.058 0.000 0.840 68 Q CB -0.389 28.382 28.738 0.055 0.000 0.898 68 Q HN 0.495 nan 8.270 nan 0.000 0.430 69 Y N 1.492 121.789 120.300 -0.006 0.000 2.224 69 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 69 Y C 2.203 178.101 175.900 -0.003 0.000 1.146 69 Y CA 1.787 59.884 58.100 -0.005 0.000 1.182 69 Y CB 0.002 38.459 38.460 -0.005 0.000 0.983 69 Y HN 0.146 nan 8.280 nan 0.000 0.524 70 T N -2.525 112.071 114.554 0.071 0.000 3.122 70 T HA 0.198 4.548 4.350 0.000 0.000 0.250 70 T C 0.514 175.198 174.700 -0.027 0.000 1.067 70 T CA -0.061 62.039 62.100 -0.000 0.000 0.966 70 T CB -0.346 68.567 68.868 0.075 0.000 1.002 70 T HN 0.361 nan 8.240 nan 0.000 0.542 71 R N 0.753 121.235 120.500 -0.030 0.000 3.422 71 R HA -0.188 4.152 4.340 0.000 0.000 0.267 71 R C 0.956 177.252 176.300 -0.007 0.000 1.074 71 R CA 0.281 56.366 56.100 -0.025 0.000 0.718 71 R CB -2.603 27.670 30.300 -0.045 0.000 1.157 71 R HN 0.982 nan 8.270 nan 0.000 0.440 72 A N -0.809 122.016 122.820 0.008 0.000 2.979 72 A HA -0.310 4.010 4.320 0.000 0.000 0.260 72 A C 0.261 177.852 177.584 0.012 0.000 1.282 72 A CA 1.503 53.548 52.037 0.013 0.000 0.971 72 A CB -1.662 17.343 19.000 0.008 0.000 1.124 72 A HN 0.768 nan 8.150 nan 0.000 0.826 73 N N 0.122 118.828 118.700 0.011 0.000 2.448 73 N HA 0.322 5.062 4.740 0.000 0.000 0.250 73 N C 1.230 176.751 175.510 0.020 0.000 1.136 73 N CA 0.077 53.133 53.050 0.011 0.000 0.953 73 N CB 0.146 38.636 38.487 0.005 0.000 1.251 73 N HN 0.573 nan 8.380 nan 0.000 0.502 74 Q N 1.220 121.031 119.800 0.018 0.000 2.181 74 Q HA -0.167 4.173 4.340 0.000 0.000 0.205 74 Q C 1.275 177.288 176.000 0.022 0.000 0.980 74 Q CA 1.602 57.418 55.803 0.022 0.000 0.862 74 Q CB 0.068 28.817 28.738 0.018 0.000 0.905 74 Q HN 0.675 nan 8.270 nan 0.000 0.429 75 T N 0.424 114.989 114.554 0.019 0.000 2.777 75 T HA -0.071 4.279 4.350 0.000 0.000 0.266 75 T C 1.760 176.475 174.700 0.024 0.000 1.040 75 T CA 0.627 62.738 62.100 0.018 0.000 1.141 75 T CB -0.023 68.853 68.868 0.014 0.000 0.868 75 T HN 0.172 nan 8.240 nan 0.000 0.444 76 R N 0.888 121.404 120.500 0.027 0.000 2.081 76 R HA 0.047 4.387 4.340 0.000 0.000 0.235 76 R C 2.705 179.036 176.300 0.051 0.000 1.131 76 R CA 1.333 57.456 56.100 0.038 0.000 0.960 76 R CB -0.710 29.611 30.300 0.035 0.000 0.856 76 R HN 0.403 nan 8.270 nan 0.000 0.436 77 A N 0.924 123.774 122.820 0.049 0.000 1.877 77 A HA -0.102 4.218 4.320 0.000 0.000 0.216 77 A C 2.369 179.977 177.584 0.040 0.000 1.186 77 A CA 1.830 53.899 52.037 0.053 0.000 0.620 77 A CB -0.607 18.421 19.000 0.047 0.000 0.822 77 A HN 0.376 nan 8.150 nan 0.000 0.443 78 A N -0.361 122.478 122.820 0.032 0.000 1.902 78 A HA -0.035 4.285 4.320 0.000 0.000 0.217 78 A C 2.178 179.777 177.584 0.024 0.000 1.181 78 A CA 1.484 53.537 52.037 0.026 0.000 0.623 78 A CB -0.632 18.382 19.000 0.023 0.000 0.818 78 A HN 0.469 nan 8.150 nan 0.000 0.443 79 L N -1.346 119.892 121.223 0.026 0.000 2.083 79 L HA -0.199 4.141 4.340 0.000 0.000 0.209 79 L C 2.816 179.701 176.870 0.025 0.000 1.083 79 L CA 1.788 56.642 54.840 0.024 0.000 0.752 79 L CB -0.367 41.708 42.059 0.026 0.000 0.899 79 L HN 0.576 nan 8.230 nan 0.000 0.433 80 M N -0.760 118.859 119.600 0.032 0.000 2.132 80 M HA -0.212 4.268 4.480 0.000 0.000 0.263 80 M C 2.209 178.514 176.300 0.008 0.000 1.065 80 M CA 1.730 57.045 55.300 0.026 0.000 1.122 80 M CB 0.079 32.705 32.600 0.043 0.000 1.365 80 M HN 0.189 nan 8.290 nan 0.000 0.411 81 M N -0.724 118.883 119.600 0.012 0.000 2.419 81 M HA 0.109 4.589 4.480 0.000 0.000 0.264 81 M C 1.118 177.424 176.300 0.009 0.000 1.082 81 M CA 0.988 56.292 55.300 0.007 0.000 1.119 81 M CB -0.003 32.605 32.600 0.014 0.000 1.398 81 M HN 0.593 nan 8.290 nan 0.000 0.453 82 G N 2.703 111.510 108.800 0.012 0.000 2.171 82 G HA2 -0.209 3.751 3.960 0.000 0.000 0.238 82 G HA3 -0.209 3.751 3.960 0.000 0.000 0.238 82 G C -0.028 174.881 174.900 0.014 0.000 1.039 82 G CA 0.359 45.466 45.100 0.012 0.000 0.759 82 G HN 0.607 nan 8.290 nan 0.000 0.501 83 I N -2.939 117.641 120.570 0.017 0.000 3.108 83 I HA 0.793 4.963 4.170 0.000 0.000 0.312 83 I C 0.021 176.148 176.117 0.017 0.000 1.095 83 I CA -1.517 59.794 61.300 0.018 0.000 1.000 83 I CB 1.748 39.761 38.000 0.022 0.000 1.229 83 I HN 0.105 nan 8.210 nan 0.000 0.454 84 N N 1.646 120.355 118.700 0.016 0.000 2.408 84 N HA 0.247 4.987 4.740 0.000 0.000 0.260 84 N C 0.568 176.087 175.510 0.015 0.000 1.242 84 N CA -0.651 52.407 53.050 0.014 0.000 0.959 84 N CB 0.722 39.215 38.487 0.011 0.000 1.201 84 N HN 0.762 nan 8.380 nan 0.000 0.511 85 R N 0.209 120.717 120.500 0.014 0.000 2.096 85 R HA -0.043 4.297 4.340 0.000 0.000 0.240 85 R C 1.990 178.298 176.300 0.013 0.000 1.139 85 R CA 2.212 58.320 56.100 0.014 0.000 0.952 85 R CB -1.202 29.105 30.300 0.012 0.000 0.854 85 R HN 0.834 nan 8.270 nan 0.000 0.436 86 G N -1.420 107.386 108.800 0.010 0.000 2.442 86 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 86 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 86 G C 1.358 176.263 174.900 0.008 0.000 1.141 86 G CA 1.322 46.426 45.100 0.007 0.000 0.763 86 G HN 0.433 nan 8.290 nan 0.000 0.554 87 T N 0.936 115.497 114.554 0.011 0.000 2.777 87 T HA -0.105 4.245 4.350 0.000 0.000 0.266 87 T C 2.254 176.966 174.700 0.020 0.000 1.040 87 T CA 1.178 63.287 62.100 0.014 0.000 1.141 87 T CB -0.222 68.657 68.868 0.018 0.000 0.868 87 T HN 0.167 nan 8.240 nan 0.000 0.444 88 L N 1.184 122.421 121.223 0.023 0.000 2.017 88 L HA -0.021 4.319 4.340 0.000 0.000 0.208 88 L C 2.443 179.331 176.870 0.030 0.000 1.073 88 L CA 1.777 56.636 54.840 0.032 0.000 0.745 88 L CB -0.400 41.677 42.059 0.030 0.000 0.894 88 L HN 0.028 nan 8.230 nan 0.000 0.432 89 R N -0.402 120.110 120.500 0.019 0.000 2.096 89 R HA -0.190 4.150 4.340 0.000 0.000 0.235 89 R C 2.401 178.703 176.300 0.002 0.000 1.127 89 R CA 1.737 57.845 56.100 0.013 0.000 0.968 89 R CB -0.342 29.963 30.300 0.008 0.000 0.861 89 R HN 0.413 nan 8.270 nan 0.000 0.440 90 K N 1.175 121.572 120.400 -0.004 0.000 2.026 90 K HA -0.179 4.141 4.320 0.000 0.000 0.208 90 K C 1.635 178.207 176.600 -0.047 0.000 1.048 90 K CA 1.573 57.845 56.287 -0.024 0.000 0.929 90 K CB 0.104 32.592 32.500 -0.020 0.000 0.713 90 K HN 0.039 nan 8.250 nan 0.000 0.439 91 K N 0.559 120.952 120.400 -0.013 0.000 2.057 91 K HA -0.087 4.233 4.320 0.000 0.000 0.206 91 K C 2.198 178.821 176.600 0.038 0.000 1.050 91 K CA 1.232 57.519 56.287 0.001 0.000 0.935 91 K CB -0.116 32.449 32.500 0.108 0.000 0.715 91 K HN 0.166 nan 8.250 nan 0.000 0.439 92 L N 1.239 122.502 121.223 0.066 0.000 2.046 92 L HA -0.215 4.125 4.340 0.000 0.000 0.208 92 L C 2.662 179.556 176.870 0.040 0.000 1.077 92 L CA 1.364 56.257 54.840 0.089 0.000 0.747 92 L CB -0.371 41.722 42.059 0.057 0.000 0.896 92 L HN 0.201 nan 8.230 nan 0.000 0.432 93 K N 0.798 121.189 120.400 -0.015 0.000 2.057 93 K HA -0.252 4.068 4.320 0.000 0.000 0.207 93 K C 2.231 178.772 176.600 -0.098 0.000 1.049 93 K CA 1.535 57.798 56.287 -0.039 0.000 0.931 93 K CB -0.026 32.449 32.500 -0.042 0.000 0.714 93 K HN 0.082 nan 8.250 nan 0.000 0.440 94 K N -0.246 120.025 120.400 -0.215 0.000 2.113 94 K HA -0.191 4.129 4.320 0.000 0.000 0.208 94 K C 0.645 176.973 176.600 -0.453 0.000 1.047 94 K CA 1.603 57.643 56.287 -0.412 0.000 0.928 94 K CB -0.072 32.015 32.500 -0.689 0.000 0.716 94 K HN 0.224 nan 8.250 nan 0.000 0.446 95 Y N -0.007 120.289 120.300 -0.007 0.000 2.625 95 Y HA 0.298 4.848 4.550 -0.000 0.000 0.285 95 Y C 0.892 176.788 175.900 -0.007 0.000 1.168 95 Y CA -0.229 57.865 58.100 -0.010 0.000 1.250 95 Y CB 0.496 38.948 38.460 -0.013 0.000 1.130 95 Y HN 0.237 nan 8.280 nan 0.000 0.526 96 G N 1.069 109.909 108.800 0.067 0.000 2.341 96 G HA2 -0.345 3.615 3.960 0.000 0.000 0.292 96 G HA3 -0.345 3.615 3.960 0.000 0.000 0.292 96 G C 0.588 175.525 174.900 0.060 0.000 1.021 96 G CA 0.778 45.907 45.100 0.048 0.000 0.905 96 G HN 0.510 nan 8.290 nan 0.000 0.508 97 M N -0.002 119.643 119.600 0.075 0.000 2.356 97 M HA 0.150 4.630 4.480 0.000 0.000 0.262 97 M C 1.130 177.456 176.300 0.044 0.000 1.097 97 M CA -0.238 55.101 55.300 0.066 0.000 0.991 97 M CB 0.085 32.740 32.600 0.093 0.000 1.450 97 M HN 0.488 nan 8.290 nan 0.000 0.495 98 N N 0.000 118.719 118.700 0.032 0.000 1.763 98 N HA 0.000 4.740 4.740 0.000 0.000 0.220 98 N CA 0.000 53.063 53.050 0.021 0.000 0.885 98 N CB 0.000 38.495 38.487 0.013 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667