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 1etk_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVLTVXXXXX XXXXXXKPLR DSVKQALKNY FAQLXXXXVN DLYELVLAEV DATA SEQUENCE EQPLLDMVMA YTRGNQTRAA LMMGINRGTL RKKLKKYGMN 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.293 176.300 -0.012 0.000 2.045 9 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 9 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 10 V N 0.505 120.409 119.914 -0.016 0.000 3.471 10 V HA 0.401 4.521 4.120 -0.000 0.000 0.258 10 V C 0.970 177.050 176.094 -0.024 0.000 1.192 10 V CA 0.195 62.484 62.300 -0.020 0.000 1.116 10 V CB 0.156 31.965 31.823 -0.023 0.000 0.792 10 V HN 0.043 nan 8.190 nan 0.000 0.459 11 L N 3.687 124.896 121.223 -0.024 0.000 2.288 11 L HA 0.568 4.908 4.340 -0.000 0.000 0.283 11 L C 0.306 177.163 176.870 -0.023 0.000 1.072 11 L CA 0.279 55.102 54.840 -0.028 0.000 0.862 11 L CB 0.624 42.665 42.059 -0.030 0.000 1.245 11 L HN 0.505 nan 8.230 nan 0.000 0.432 12 T N 0.001 114.542 114.554 -0.022 0.000 2.887 12 T HA 0.811 5.161 4.350 -0.000 0.000 0.292 12 T C -0.173 174.516 174.700 -0.019 0.000 1.087 12 T CA -0.700 61.389 62.100 -0.018 0.000 1.009 12 T CB 2.340 71.199 68.868 -0.014 0.000 1.203 12 T HN 0.200 nan 8.240 nan 0.000 0.518 26 P HA -0.054 nan 4.420 nan 0.000 0.268 26 P C 0.817 178.108 177.300 -0.015 0.000 1.208 26 P CA 0.051 63.143 63.100 -0.012 0.000 0.777 26 P CB 0.735 32.430 31.700 -0.009 0.000 0.875 27 L N 3.904 125.115 121.223 -0.020 0.000 2.013 27 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 27 L C 2.818 179.673 176.870 -0.025 0.000 1.073 27 L CA 2.035 56.860 54.840 -0.026 0.000 0.753 27 L CB -1.159 40.881 42.059 -0.032 0.000 0.890 27 L HN 0.418 nan 8.230 nan 0.000 0.432 28 R N -1.349 119.140 120.500 -0.019 0.000 2.170 28 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 28 R C 1.479 177.771 176.300 -0.012 0.000 1.145 28 R CA 1.698 57.789 56.100 -0.015 0.000 0.984 28 R CB -1.043 29.253 30.300 -0.006 0.000 0.869 28 R HN 0.341 nan 8.270 nan 0.000 0.455 29 D N 0.705 121.099 120.400 -0.011 0.000 2.183 29 D HA -0.028 4.612 4.640 -0.000 0.000 0.203 29 D C 1.762 178.055 176.300 -0.013 0.000 0.969 29 D CA 1.363 55.359 54.000 -0.007 0.000 0.842 29 D CB 0.006 40.803 40.800 -0.005 0.000 0.957 29 D HN 0.235 nan 8.370 nan 0.000 0.484 30 S N -0.223 115.464 115.700 -0.021 0.000 2.387 30 S HA -0.064 4.405 4.470 -0.000 0.000 0.226 30 S C 2.296 176.872 174.600 -0.039 0.000 1.026 30 S CA 0.346 58.529 58.200 -0.028 0.000 0.972 30 S CB -0.108 63.073 63.200 -0.033 0.000 0.814 30 S HN 0.076 nan 8.310 nan 0.000 0.477 31 V N 2.734 122.622 119.914 -0.043 0.000 2.295 31 V HA -0.217 3.902 4.120 -0.000 0.000 0.246 31 V C 2.484 178.546 176.094 -0.053 0.000 1.049 31 V CA 1.980 64.245 62.300 -0.059 0.000 1.024 31 V CB -0.625 31.165 31.823 -0.054 0.000 0.648 31 V HN 0.499 nan 8.190 nan 0.000 0.447 32 K N 0.052 120.436 120.400 -0.025 0.000 2.032 32 K HA -0.325 3.995 4.320 -0.000 0.000 0.209 32 K C 2.250 178.846 176.600 -0.006 0.000 1.048 32 K CA 2.303 58.588 56.287 -0.004 0.000 0.927 32 K CB -0.208 32.300 32.500 0.013 0.000 0.712 32 K HN 0.390 nan 8.250 nan 0.000 0.441 33 Q N 0.430 120.223 119.800 -0.011 0.000 2.119 33 Q HA -0.012 4.328 4.340 -0.000 0.000 0.201 33 Q C 1.764 177.750 176.000 -0.023 0.000 0.972 33 Q CA 1.797 57.596 55.803 -0.007 0.000 0.847 33 Q CB -0.296 28.438 28.738 -0.006 0.000 0.903 33 Q HN 0.450 nan 8.270 nan 0.000 0.433 34 A N -0.115 122.675 122.820 -0.049 0.000 1.930 34 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 34 A C 2.051 179.570 177.584 -0.110 0.000 1.175 34 A CA 1.203 53.198 52.037 -0.070 0.000 0.627 34 A CB -0.634 18.310 19.000 -0.093 0.000 0.815 34 A HN 0.437 nan 8.150 nan 0.000 0.443 35 L N -0.938 120.186 121.223 -0.165 0.000 2.141 35 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 35 L C 2.578 179.265 176.870 -0.304 0.000 1.094 35 L CA 1.552 56.181 54.840 -0.352 0.000 0.763 35 L CB -0.313 41.553 42.059 -0.323 0.000 0.908 35 L HN 0.408 nan 8.230 nan 0.000 0.437 36 K N 0.530 120.903 120.400 -0.046 0.000 2.026 36 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 36 K C 1.793 178.438 176.600 0.076 0.000 1.048 36 K CA 1.730 58.072 56.287 0.091 0.000 0.929 36 K CB -0.039 32.508 32.500 0.080 0.000 0.713 36 K HN 0.408 nan 8.250 nan 0.000 0.439 37 N N -0.709 118.010 118.700 0.031 0.000 2.120 37 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 37 N C 1.769 177.310 175.510 0.052 0.000 1.024 37 N CA 1.122 54.195 53.050 0.038 0.000 0.852 37 N CB -0.193 38.308 38.487 0.024 0.000 1.003 37 N HN 0.204 nan 8.380 nan 0.000 0.424 38 Y N 1.336 121.561 120.300 -0.126 0.000 2.114 38 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 38 Y C 1.806 177.690 175.900 -0.027 0.000 1.143 38 Y CA 1.507 59.522 58.100 -0.142 0.000 1.135 38 Y CB -0.518 37.761 38.460 -0.303 0.000 0.980 38 Y HN -0.074 nan 8.280 nan 0.000 0.499 39 F N 0.307 120.265 119.950 0.014 0.000 2.161 39 F HA -0.180 4.347 4.527 -0.001 0.000 0.300 39 F C 2.637 178.369 175.800 -0.114 0.000 1.089 39 F CA 1.037 58.984 58.000 -0.089 0.000 1.282 39 F CB -1.533 37.486 39.000 0.031 0.000 1.010 39 F HN 0.192 nan 8.300 nan 0.000 0.485 40 A N -0.594 122.298 122.820 0.120 0.000 2.015 40 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 40 A C 2.013 179.591 177.584 -0.010 0.000 1.163 40 A CA 1.282 53.348 52.037 0.049 0.000 0.646 40 A CB -0.688 18.340 19.000 0.047 0.000 0.806 40 A HN 0.486 nan 8.150 nan 0.000 0.448 41 Q N -0.623 119.140 119.800 -0.061 0.000 2.403 41 Q HA 0.284 4.624 4.340 -0.000 0.000 0.203 41 Q C 0.307 176.225 176.000 -0.138 0.000 0.932 41 Q CA -0.284 55.465 55.803 -0.091 0.000 0.945 41 Q CB 0.044 28.730 28.738 -0.086 0.000 1.045 41 Q HN 0.590 nan 8.270 nan 0.000 0.511 48 N N 1.532 120.293 118.700 0.103 0.000 2.286 48 N HA 0.094 4.834 4.740 -0.000 0.000 0.245 48 N C -0.258 175.305 175.510 0.088 0.000 1.363 48 N CA 0.241 53.344 53.050 0.088 0.000 0.822 48 N CB 0.760 39.284 38.487 0.063 0.000 1.345 48 N HN 0.817 nan 8.380 nan 0.000 0.494 49 D N -0.289 120.171 120.400 0.100 0.000 2.636 49 D HA 0.065 4.705 4.640 -0.000 0.000 0.270 49 D C 1.179 177.531 176.300 0.087 0.000 1.430 49 D CA -0.466 53.588 54.000 0.091 0.000 0.796 49 D CB -0.174 40.668 40.800 0.070 0.000 1.117 49 D HN 0.009 nan 8.370 nan 0.000 0.480 50 L N 0.330 121.618 121.223 0.107 0.000 2.043 50 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 50 L C 1.999 178.900 176.870 0.052 0.000 1.075 50 L CA 1.678 56.558 54.840 0.067 0.000 0.752 50 L CB -0.848 41.294 42.059 0.139 0.000 0.891 50 L HN 0.193 nan 8.230 nan 0.000 0.432 51 Y N 0.261 120.569 120.300 0.012 0.000 2.114 51 Y HA -0.221 4.328 4.550 -0.000 0.000 0.284 51 Y C 2.518 178.418 175.900 0.001 0.000 1.143 51 Y CA 2.059 60.162 58.100 0.005 0.000 1.135 51 Y CB -0.100 38.370 38.460 0.017 0.000 0.980 51 Y HN 0.247 nan 8.280 nan 0.000 0.499 52 E N 0.070 120.313 120.200 0.072 0.000 2.110 52 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 52 E C 2.203 178.769 176.600 -0.058 0.000 0.988 52 E CA 1.234 57.639 56.400 0.007 0.000 0.804 52 E CB -0.620 29.129 29.700 0.081 0.000 0.745 52 E HN 0.490 nan 8.360 nan 0.000 0.458 53 L N 0.640 121.825 121.223 -0.063 0.000 2.012 53 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 53 L C 2.313 179.083 176.870 -0.168 0.000 1.073 53 L CA 1.391 56.169 54.840 -0.102 0.000 0.748 53 L CB -0.398 41.580 42.059 -0.135 0.000 0.891 53 L HN -0.103 nan 8.230 nan 0.000 0.431 54 V N -0.780 119.000 119.914 -0.223 0.000 2.323 54 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 54 V C 2.456 178.394 176.094 -0.260 0.000 1.041 54 V CA 1.586 63.734 62.300 -0.253 0.000 1.025 54 V CB -0.560 31.106 31.823 -0.262 0.000 0.656 54 V HN 0.478 nan 8.190 nan 0.000 0.451 55 L N 0.847 121.865 121.223 -0.342 0.000 2.013 55 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 55 L C 2.493 179.274 176.870 -0.149 0.000 1.073 55 L CA 2.463 57.132 54.840 -0.285 0.000 0.753 55 L CB -0.826 41.038 42.059 -0.324 0.000 0.890 55 L HN 0.256 nan 8.230 nan 0.000 0.432 56 A N -0.933 121.841 122.820 -0.077 0.000 1.908 56 A HA -0.273 4.046 4.320 -0.000 0.000 0.218 56 A C 2.244 179.675 177.584 -0.255 0.000 1.181 56 A CA 1.823 53.813 52.037 -0.078 0.000 0.627 56 A CB -0.720 18.336 19.000 0.092 0.000 0.818 56 A HN 0.546 nan 8.150 nan 0.000 0.445 57 E N -0.658 119.429 120.200 -0.189 0.000 2.347 57 E HA -0.032 4.317 4.350 -0.000 0.000 0.196 57 E C 1.430 177.915 176.600 -0.191 0.000 1.008 57 E CA 1.145 57.434 56.400 -0.184 0.000 0.852 57 E CB -0.020 29.584 29.700 -0.161 0.000 0.783 57 E HN 0.295 nan 8.360 nan 0.000 0.505 58 V N -0.186 119.608 119.914 -0.201 0.000 2.922 58 V HA 0.035 4.155 4.120 -0.000 0.000 0.242 58 V C 1.878 177.862 176.094 -0.185 0.000 1.094 58 V CA 0.948 63.146 62.300 -0.171 0.000 1.106 58 V CB -0.052 31.682 31.823 -0.148 0.000 0.799 58 V HN 0.175 nan 8.190 nan 0.000 0.474 59 E N 0.203 120.261 120.200 -0.235 0.000 2.072 59 E HA -0.263 4.087 4.350 -0.000 0.000 0.190 59 E C 2.152 178.544 176.600 -0.346 0.000 0.982 59 E CA 1.334 57.594 56.400 -0.233 0.000 0.803 59 E CB 0.014 29.631 29.700 -0.138 0.000 0.755 59 E HN 0.599 nan 8.360 nan 0.000 0.453 60 Q N 0.652 120.099 119.800 -0.588 0.000 2.061 60 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 60 Q C -0.761 175.104 176.000 -0.226 0.000 0.984 60 Q CA 2.166 57.682 55.803 -0.479 0.000 0.846 60 Q CB -0.525 27.914 28.738 -0.498 0.000 0.902 60 Q HN 0.181 nan 8.270 nan 0.000 0.421 61 P HA -0.156 nan 4.420 nan 0.000 0.219 61 P C 1.457 178.702 177.300 -0.092 0.000 1.150 61 P CA 0.857 63.887 63.100 -0.116 0.000 0.814 61 P CB -0.089 31.547 31.700 -0.107 0.000 0.787 62 L N -0.107 121.054 121.223 -0.103 0.000 2.017 62 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 62 L C 2.540 179.379 176.870 -0.052 0.000 1.073 62 L CA 1.686 56.481 54.840 -0.074 0.000 0.745 62 L CB -1.615 40.401 42.059 -0.072 0.000 0.894 62 L HN -0.194 nan 8.230 nan 0.000 0.432 63 L N -0.596 120.595 121.223 -0.054 0.000 2.017 63 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 63 L C 2.358 179.222 176.870 -0.010 0.000 1.073 63 L CA 1.392 56.223 54.840 -0.016 0.000 0.745 63 L CB -0.917 41.143 42.059 0.003 0.000 0.894 63 L HN 0.274 nan 8.230 nan 0.000 0.432 64 D N -0.315 120.069 120.400 -0.028 0.000 2.092 64 D HA -0.197 4.442 4.640 -0.000 0.000 0.193 64 D C 2.299 178.600 176.300 0.002 0.000 0.994 64 D CA 1.361 55.352 54.000 -0.014 0.000 0.828 64 D CB -0.086 40.696 40.800 -0.030 0.000 0.963 64 D HN 0.135 nan 8.370 nan 0.000 0.450 65 M N 0.199 119.794 119.600 -0.009 0.000 2.086 65 M HA -0.099 4.381 4.480 -0.000 0.000 0.261 65 M C 2.421 178.743 176.300 0.037 0.000 1.067 65 M CA 0.725 56.029 55.300 0.008 0.000 1.116 65 M CB -0.961 31.627 32.600 -0.021 0.000 1.348 65 M HN -0.068 nan 8.290 nan 0.000 0.407 66 V N 0.049 119.972 119.914 0.015 0.000 2.343 66 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 66 V C 2.648 178.798 176.094 0.094 0.000 1.051 66 V CA 1.261 63.584 62.300 0.038 0.000 1.036 66 V CB -0.681 31.145 31.823 0.005 0.000 0.654 66 V HN 0.380 nan 8.190 nan 0.000 0.451 67 M N 0.009 119.645 119.600 0.060 0.000 2.132 67 M HA -0.084 4.395 4.480 -0.000 0.000 0.263 67 M C 2.427 178.767 176.300 0.066 0.000 1.065 67 M CA 2.118 57.452 55.300 0.058 0.000 1.122 67 M CB -1.462 31.160 32.600 0.037 0.000 1.365 67 M HN 0.412 nan 8.290 nan 0.000 0.411 68 A N -0.939 121.922 122.820 0.068 0.000 1.902 68 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 68 A C 2.148 179.787 177.584 0.091 0.000 1.181 68 A CA 1.445 53.520 52.037 0.062 0.000 0.623 68 A CB -1.226 17.807 19.000 0.055 0.000 0.818 68 A HN 0.512 nan 8.150 nan 0.000 0.443 69 Y N 1.573 121.869 120.300 -0.007 0.000 2.274 69 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 69 Y C 2.495 178.393 175.900 -0.004 0.000 1.145 69 Y CA 2.203 60.299 58.100 -0.006 0.000 1.203 69 Y CB -0.130 38.326 38.460 -0.007 0.000 0.984 69 Y HN 0.413 nan 8.280 nan 0.000 0.533 70 T N -2.775 111.844 114.554 0.107 0.000 3.105 70 T HA 0.214 4.564 4.350 -0.000 0.000 0.253 70 T C 0.593 175.286 174.700 -0.012 0.000 1.047 70 T CA -0.072 62.042 62.100 0.023 0.000 0.944 70 T CB -0.288 68.635 68.868 0.092 0.000 1.016 70 T HN 0.352 nan 8.240 nan 0.000 0.544 71 R N 0.476 120.968 120.500 -0.013 0.000 3.422 71 R HA -0.165 4.175 4.340 -0.000 0.000 0.267 71 R C 1.184 177.484 176.300 0.001 0.000 1.074 71 R CA 0.427 56.519 56.100 -0.014 0.000 0.718 71 R CB -2.108 28.172 30.300 -0.035 0.000 1.157 71 R HN 0.929 nan 8.270 nan 0.000 0.440 72 G N -0.383 108.426 108.800 0.016 0.000 2.162 72 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 72 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 72 G C -0.113 174.797 174.900 0.017 0.000 0.976 72 G CA 0.189 45.299 45.100 0.017 0.000 0.655 72 G HN 0.487 nan 8.290 nan 0.000 0.533 73 N N 0.828 119.539 118.700 0.018 0.000 2.402 73 N HA 0.221 4.960 4.740 -0.000 0.000 0.252 73 N C 1.574 177.100 175.510 0.026 0.000 1.118 73 N CA 0.169 53.230 53.050 0.018 0.000 0.945 73 N CB 0.415 38.910 38.487 0.014 0.000 1.147 73 N HN 0.590 nan 8.380 nan 0.000 0.495 74 Q N 1.555 121.369 119.800 0.022 0.000 2.119 74 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 74 Q C 1.274 177.289 176.000 0.025 0.000 0.972 74 Q CA 1.522 57.339 55.803 0.025 0.000 0.847 74 Q CB 0.111 28.861 28.738 0.020 0.000 0.903 74 Q HN 0.607 nan 8.270 nan 0.000 0.433 75 T N 0.672 115.239 114.554 0.021 0.000 2.708 75 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 75 T C 1.759 176.475 174.700 0.027 0.000 1.037 75 T CA 0.954 63.066 62.100 0.021 0.000 1.146 75 T CB -0.112 68.766 68.868 0.016 0.000 0.865 75 T HN 0.213 nan 8.240 nan 0.000 0.435 76 R N 0.596 121.116 120.500 0.032 0.000 2.096 76 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 76 R C 2.737 179.071 176.300 0.057 0.000 1.127 76 R CA 1.326 57.453 56.100 0.045 0.000 0.968 76 R CB -0.490 29.840 30.300 0.050 0.000 0.861 76 R HN 0.382 nan 8.270 nan 0.000 0.440 77 A N 1.002 123.854 122.820 0.054 0.000 1.877 77 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 77 A C 2.365 179.969 177.584 0.035 0.000 1.186 77 A CA 1.675 53.744 52.037 0.053 0.000 0.620 77 A CB -0.634 18.396 19.000 0.049 0.000 0.822 77 A HN 0.400 nan 8.150 nan 0.000 0.443 78 A N -0.091 122.747 122.820 0.029 0.000 1.865 78 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 78 A C 2.185 179.781 177.584 0.019 0.000 1.191 78 A CA 1.661 53.711 52.037 0.023 0.000 0.623 78 A CB -0.760 18.253 19.000 0.021 0.000 0.826 78 A HN 0.485 nan 8.150 nan 0.000 0.444 79 L N -1.393 119.843 121.223 0.022 0.000 2.079 79 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 79 L C 2.907 179.787 176.870 0.017 0.000 1.081 79 L CA 1.518 56.369 54.840 0.020 0.000 0.752 79 L CB -0.468 41.605 42.059 0.023 0.000 0.896 79 L HN 0.449 nan 8.230 nan 0.000 0.433 80 M N -1.051 118.562 119.600 0.021 0.000 2.086 80 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 80 M C 2.336 178.631 176.300 -0.009 0.000 1.067 80 M CA 1.930 57.234 55.300 0.007 0.000 1.116 80 M CB -0.161 32.444 32.600 0.008 0.000 1.348 80 M HN 0.253 nan 8.290 nan 0.000 0.407 81 M N -0.963 118.634 119.600 -0.004 0.000 2.476 81 M HA -0.003 4.476 4.480 -0.000 0.000 0.262 81 M C 1.051 177.350 176.300 -0.001 0.000 1.079 81 M CA 1.062 56.358 55.300 -0.007 0.000 1.104 81 M CB -0.115 32.486 32.600 0.001 0.000 1.409 81 M HN 0.584 nan 8.290 nan 0.000 0.467 82 G N 2.384 111.186 108.800 0.004 0.000 2.149 82 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.235 82 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.235 82 G C -0.005 174.900 174.900 0.009 0.000 1.018 82 G CA 0.311 45.414 45.100 0.006 0.000 0.728 82 G HN 0.611 nan 8.290 nan 0.000 0.508 83 I N -2.506 118.071 120.570 0.012 0.000 2.828 83 I HA 0.718 4.888 4.170 -0.000 0.000 0.302 83 I C 0.028 176.154 176.117 0.015 0.000 1.101 83 I CA -1.510 59.799 61.300 0.015 0.000 1.031 83 I CB 1.713 39.724 38.000 0.018 0.000 1.231 83 I HN 0.095 nan 8.210 nan 0.000 0.427 84 N N 3.154 121.862 118.700 0.014 0.000 2.326 84 N HA 0.140 4.880 4.740 -0.000 0.000 0.239 84 N C 0.650 176.169 175.510 0.015 0.000 1.301 84 N CA -0.499 52.559 53.050 0.013 0.000 0.909 84 N CB 0.611 39.104 38.487 0.011 0.000 1.156 84 N HN 0.805 nan 8.380 nan 0.000 0.462 85 R N -0.265 120.243 120.500 0.014 0.000 2.096 85 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 85 R C 1.915 178.224 176.300 0.014 0.000 1.127 85 R CA 1.651 57.760 56.100 0.015 0.000 0.968 85 R CB -0.893 29.415 30.300 0.013 0.000 0.861 85 R HN 0.822 nan 8.270 nan 0.000 0.440 86 G N -0.797 108.010 108.800 0.011 0.000 2.418 86 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.217 86 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.217 86 G C 1.271 176.177 174.900 0.010 0.000 1.158 86 G CA 1.241 46.346 45.100 0.009 0.000 0.771 86 G HN 0.348 nan 8.290 nan 0.000 0.545 87 T N 1.026 115.587 114.554 0.012 0.000 2.821 87 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 87 T C 2.241 176.954 174.700 0.022 0.000 1.046 87 T CA 1.036 63.145 62.100 0.015 0.000 1.139 87 T CB -0.166 68.713 68.868 0.018 0.000 0.871 87 T HN 0.148 nan 8.240 nan 0.000 0.454 88 L N 1.466 122.703 121.223 0.024 0.000 1.989 88 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 88 L C 2.431 179.320 176.870 0.031 0.000 1.071 88 L CA 1.784 56.643 54.840 0.031 0.000 0.749 88 L CB -0.374 41.702 42.059 0.028 0.000 0.890 88 L HN 0.033 nan 8.230 nan 0.000 0.431 89 R N -0.517 119.996 120.500 0.022 0.000 2.120 89 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 89 R C 2.358 178.664 176.300 0.009 0.000 1.123 89 R CA 1.447 57.557 56.100 0.017 0.000 0.975 89 R CB -0.370 29.937 30.300 0.012 0.000 0.866 89 R HN 0.415 nan 8.270 nan 0.000 0.446 90 K N 1.496 121.898 120.400 0.004 0.000 2.025 90 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 90 K C 1.637 178.220 176.600 -0.028 0.000 1.049 90 K CA 1.449 57.727 56.287 -0.014 0.000 0.933 90 K CB 0.119 32.611 32.500 -0.013 0.000 0.714 90 K HN 0.040 nan 8.250 nan 0.000 0.438 91 K N 0.663 121.066 120.400 0.005 0.000 2.057 91 K HA -0.109 4.210 4.320 -0.000 0.000 0.207 91 K C 2.233 178.883 176.600 0.084 0.000 1.049 91 K CA 1.368 57.675 56.287 0.034 0.000 0.931 91 K CB -0.167 32.405 32.500 0.120 0.000 0.714 91 K HN 0.144 nan 8.250 nan 0.000 0.440 92 L N 1.033 122.307 121.223 0.085 0.000 2.012 92 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 92 L C 2.557 179.462 176.870 0.059 0.000 1.073 92 L CA 1.240 56.139 54.840 0.098 0.000 0.748 92 L CB -0.391 41.704 42.059 0.060 0.000 0.891 92 L HN 0.103 nan 8.230 nan 0.000 0.431 93 K N 0.924 121.329 120.400 0.007 0.000 2.002 93 K HA -0.238 4.081 4.320 -0.000 0.000 0.209 93 K C 2.105 178.664 176.600 -0.069 0.000 1.048 93 K CA 1.660 57.936 56.287 -0.019 0.000 0.930 93 K CB -0.246 32.237 32.500 -0.027 0.000 0.714 93 K HN 0.043 nan 8.250 nan 0.000 0.438 94 K N -0.808 119.497 120.400 -0.159 0.000 2.089 94 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 94 K C 1.175 177.544 176.600 -0.386 0.000 1.048 94 K CA 1.876 57.965 56.287 -0.329 0.000 0.926 94 K CB -0.250 31.927 32.500 -0.539 0.000 0.714 94 K HN 0.258 nan 8.250 nan 0.000 0.448 95 Y N -0.157 120.139 120.300 -0.006 0.000 2.461 95 Y HA 0.232 4.783 4.550 0.001 0.000 0.277 95 Y C 1.157 177.052 175.900 -0.007 0.000 1.182 95 Y CA 0.307 58.401 58.100 -0.009 0.000 1.276 95 Y CB 0.414 38.865 38.460 -0.014 0.000 1.087 95 Y HN 0.353 nan 8.280 nan 0.000 0.519 96 G N 0.602 109.445 108.800 0.072 0.000 2.246 96 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.273 96 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.273 96 G C 0.642 175.578 174.900 0.060 0.000 1.055 96 G CA 0.649 45.779 45.100 0.052 0.000 0.851 96 G HN 0.458 nan 8.290 nan 0.000 0.500 97 M N -0.161 119.482 119.600 0.073 0.000 2.371 97 M HA 0.149 4.629 4.480 -0.000 0.000 0.246 97 M C 1.450 177.774 176.300 0.040 0.000 1.103 97 M CA 0.349 55.685 55.300 0.059 0.000 1.010 97 M CB 0.011 32.658 32.600 0.078 0.000 1.457 97 M HN 0.594 nan 8.290 nan 0.000 0.486 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 0.022 0.000 0.885 98 N CB 0.000 38.495 38.487 0.014 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667