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 1etq_1_B DATA FIRST_RESID 10 DATA SEQUENCE VLTVSXXXXX XXXXQKPLRD SVKQALKNYF AQXXXXDVND LYELVLAEVE DATA SEQUENCE QPLLDMVMQY TYGNQTRAAL MMGINRGTLR KKLKKYGMN 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.078 176.094 -0.027 0.000 1.182 10 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 10 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 11 L N 3.552 124.758 121.223 -0.029 0.000 2.342 11 L HA 0.584 4.926 4.340 0.004 0.000 0.285 11 L C 0.432 177.284 176.870 -0.030 0.000 1.095 11 L CA 0.679 55.499 54.840 -0.034 0.000 0.843 11 L CB 0.689 42.725 42.059 -0.039 0.000 1.201 11 L HN 0.534 nan 8.230 nan 0.000 0.445 12 T N 0.056 114.592 114.554 -0.029 0.000 2.887 12 T HA 0.777 5.129 4.350 0.004 0.000 0.292 12 T C -0.451 174.234 174.700 -0.024 0.000 1.087 12 T CA -0.785 61.300 62.100 -0.025 0.000 1.009 12 T CB 2.205 71.061 68.868 -0.020 0.000 1.203 12 T HN 0.058 nan 8.240 nan 0.000 0.518 13 V N 2.101 122.002 119.914 -0.021 0.000 2.680 13 V HA 0.628 4.750 4.120 0.004 0.000 0.309 13 V C 0.886 176.970 176.094 -0.015 0.000 1.052 13 V CA -0.889 61.399 62.300 -0.019 0.000 0.908 13 V CB 1.628 33.439 31.823 -0.020 0.000 1.001 13 V HN 1.285 nan 8.190 nan 0.000 0.431 25 K N -0.712 119.680 120.400 -0.013 0.000 2.350 25 K HA 0.768 5.090 4.320 0.004 0.000 0.241 25 K C -2.883 173.707 176.600 -0.017 0.000 0.994 25 K CA -1.959 54.319 56.287 -0.014 0.000 0.839 25 K CB 1.318 33.810 32.500 -0.014 0.000 1.244 25 K HN -0.125 nan 8.250 nan 0.000 0.443 26 P HA -0.002 nan 4.420 nan 0.000 0.270 26 P C 0.784 178.070 177.300 -0.024 0.000 1.223 26 P CA -0.441 62.647 63.100 -0.021 0.000 0.785 26 P CB 0.387 32.075 31.700 -0.020 0.000 0.923 27 L N 3.332 124.538 121.223 -0.028 0.000 2.141 27 L HA -0.139 4.203 4.340 0.004 0.000 0.209 27 L C 2.258 179.108 176.870 -0.034 0.000 1.094 27 L CA 1.643 56.464 54.840 -0.032 0.000 0.763 27 L CB -0.973 41.064 42.059 -0.037 0.000 0.908 27 L HN 0.278 nan 8.230 nan 0.000 0.437 28 R N -1.126 119.355 120.500 -0.032 0.000 2.139 28 R HA -0.180 4.162 4.340 0.004 0.000 0.243 28 R C 1.536 177.815 176.300 -0.035 0.000 1.145 28 R CA 1.799 57.879 56.100 -0.033 0.000 0.976 28 R CB -1.184 29.099 30.300 -0.029 0.000 0.866 28 R HN 0.291 nan 8.270 nan 0.000 0.449 29 D N 0.634 121.016 120.400 -0.030 0.000 2.144 29 D HA -0.071 4.571 4.640 0.004 0.000 0.200 29 D C 1.778 178.060 176.300 -0.030 0.000 0.978 29 D CA 1.680 55.663 54.000 -0.029 0.000 0.833 29 D CB -0.058 40.728 40.800 -0.024 0.000 0.961 29 D HN 0.274 nan 8.370 nan 0.000 0.470 30 S N -0.300 115.382 115.700 -0.029 0.000 2.368 30 S HA -0.091 4.381 4.470 0.004 0.000 0.224 30 S C 2.305 176.886 174.600 -0.033 0.000 1.029 30 S CA 0.499 58.683 58.200 -0.027 0.000 0.988 30 S CB -0.303 62.880 63.200 -0.028 0.000 0.838 30 S HN 0.084 nan 8.310 nan 0.000 0.462 31 V N 1.998 121.887 119.914 -0.041 0.000 2.332 31 V HA -0.206 3.916 4.120 0.004 0.000 0.248 31 V C 2.422 178.484 176.094 -0.054 0.000 1.055 31 V CA 1.788 64.058 62.300 -0.050 0.000 1.038 31 V CB -0.542 31.248 31.823 -0.055 0.000 0.651 31 V HN 0.390 nan 8.190 nan 0.000 0.450 32 K N -0.566 119.800 120.400 -0.056 0.000 2.057 32 K HA -0.227 4.095 4.320 0.004 0.000 0.207 32 K C 2.362 178.922 176.600 -0.066 0.000 1.049 32 K CA 1.614 57.857 56.287 -0.074 0.000 0.931 32 K CB -0.137 32.325 32.500 -0.064 0.000 0.714 32 K HN 0.477 nan 8.250 nan 0.000 0.440 33 Q N -0.348 119.429 119.800 -0.039 0.000 2.083 33 Q HA -0.114 4.228 4.340 0.004 0.000 0.198 33 Q C 1.925 177.926 176.000 0.003 0.000 0.969 33 Q CA 1.275 57.066 55.803 -0.019 0.000 0.838 33 Q CB -0.063 28.668 28.738 -0.012 0.000 0.900 33 Q HN 0.378 nan 8.270 nan 0.000 0.436 34 A N 0.732 123.552 122.820 0.001 0.000 1.940 34 A HA -0.168 4.154 4.320 0.004 0.000 0.219 34 A C 1.985 179.614 177.584 0.075 0.000 1.176 34 A CA 1.172 53.225 52.037 0.027 0.000 0.631 34 A CB -0.604 18.393 19.000 -0.005 0.000 0.814 34 A HN 0.419 nan 8.150 nan 0.000 0.446 35 L N -1.460 119.780 121.223 0.029 0.000 2.240 35 L HA -0.081 4.261 4.340 0.004 0.000 0.211 35 L C 2.459 179.368 176.870 0.064 0.000 1.106 35 L CA 1.328 56.208 54.840 0.066 0.000 0.793 35 L CB -0.244 41.728 42.059 -0.144 0.000 0.927 35 L HN 0.274 nan 8.230 nan 0.000 0.446 36 K N 0.807 121.204 120.400 -0.006 0.000 2.001 36 K HA -0.117 4.205 4.320 0.004 0.000 0.208 36 K C 1.758 178.426 176.600 0.114 0.000 1.048 36 K CA 1.673 57.965 56.287 0.008 0.000 0.932 36 K CB -0.123 32.368 32.500 -0.015 0.000 0.715 36 K HN 0.319 nan 8.250 nan 0.000 0.437 37 N N -1.218 117.552 118.700 0.116 0.000 2.166 37 N HA -0.194 4.548 4.740 0.004 0.000 0.186 37 N C 1.608 177.226 175.510 0.180 0.000 1.019 37 N CA 1.081 54.203 53.050 0.120 0.000 0.856 37 N CB -0.221 38.324 38.487 0.097 0.000 0.993 37 N HN 0.165 nan 8.380 nan 0.000 0.426 38 Y N 1.199 121.576 120.300 0.128 0.000 2.109 38 Y HA -0.165 4.387 4.550 0.004 0.000 0.285 38 Y C 1.810 177.830 175.900 0.200 0.000 1.131 38 Y CA 1.400 59.592 58.100 0.153 0.000 1.121 38 Y CB -0.551 38.024 38.460 0.191 0.000 0.987 38 Y HN -0.090 nan 8.280 nan 0.000 0.495 39 F N 0.641 120.640 119.950 0.083 0.000 2.287 39 F HA -0.127 4.402 4.527 0.003 0.000 0.301 39 F C 2.083 177.834 175.800 -0.082 0.000 1.069 39 F CA 0.913 58.900 58.000 -0.021 0.000 1.372 39 F CB -1.133 37.903 39.000 0.061 0.000 1.056 39 F HN 0.148 nan 8.300 nan 0.000 0.523 40 A N -0.175 122.714 122.820 0.115 0.000 2.958 40 A HA 0.286 4.609 4.320 0.004 0.000 0.247 40 A C 0.326 177.886 177.584 -0.040 0.000 1.679 40 A CA 0.272 52.333 52.037 0.039 0.000 1.345 40 A CB -0.762 18.268 19.000 0.050 0.000 1.013 40 A HN 0.329 nan 8.150 nan 0.000 0.641 47 V N -1.118 118.750 119.914 -0.076 0.000 2.850 47 V HA 0.828 4.950 4.120 0.004 0.000 0.315 47 V C -0.408 175.692 176.094 0.010 0.000 1.064 47 V CA -0.392 61.912 62.300 0.007 0.000 0.979 47 V CB 1.574 33.409 31.823 0.020 0.000 1.039 47 V HN 0.883 nan 8.190 nan 0.000 0.452 48 N N 0.300 119.022 118.700 0.038 0.000 1.983 48 N HA 0.140 4.882 4.740 0.004 0.000 0.234 48 N C -0.049 175.489 175.510 0.047 0.000 1.339 48 N CA 0.369 53.438 53.050 0.032 0.000 0.826 48 N CB 0.314 38.815 38.487 0.023 0.000 1.156 48 N HN 0.869 nan 8.380 nan 0.000 0.468 49 D N 0.523 120.958 120.400 0.058 0.000 2.940 49 D HA 0.098 4.740 4.640 0.004 0.000 0.366 49 D C 0.748 177.094 176.300 0.076 0.000 1.446 49 D CA -0.435 53.607 54.000 0.071 0.000 0.780 49 D CB -0.081 40.753 40.800 0.056 0.000 1.206 49 D HN 0.013 nan 8.370 nan 0.000 0.454 50 L N 0.530 121.803 121.223 0.083 0.000 2.043 50 L HA -0.174 4.168 4.340 0.004 0.000 0.212 50 L C 1.926 178.829 176.870 0.055 0.000 1.075 50 L CA 1.794 56.671 54.840 0.061 0.000 0.752 50 L CB -0.885 41.248 42.059 0.124 0.000 0.891 50 L HN 0.265 nan 8.230 nan 0.000 0.432 51 Y N 0.630 120.944 120.300 0.024 0.000 2.006 51 Y HA -0.360 4.192 4.550 0.003 0.000 0.266 51 Y C 2.738 178.645 175.900 0.013 0.000 1.133 51 Y CA 2.339 60.451 58.100 0.020 0.000 1.098 51 Y CB -0.617 37.857 38.460 0.023 0.000 0.969 51 Y HN 0.362 nan 8.280 nan 0.000 0.482 52 E N 0.326 120.618 120.200 0.153 0.000 2.136 52 E HA -0.286 4.066 4.350 0.004 0.000 0.202 52 E C 2.071 178.647 176.600 -0.040 0.000 1.019 52 E CA 1.694 58.132 56.400 0.063 0.000 0.819 52 E CB -0.841 28.924 29.700 0.109 0.000 0.739 52 E HN 0.507 nan 8.360 nan 0.000 0.458 53 L N -0.538 120.658 121.223 -0.045 0.000 1.990 53 L HA -0.180 4.162 4.340 0.004 0.000 0.213 53 L C 2.310 179.106 176.870 -0.124 0.000 1.072 53 L CA 1.791 56.583 54.840 -0.080 0.000 0.755 53 L CB -0.690 41.298 42.059 -0.118 0.000 0.889 53 L HN 0.152 nan 8.230 nan 0.000 0.432 54 V N -0.839 118.967 119.914 -0.179 0.000 2.323 54 V HA -0.240 3.882 4.120 0.004 0.000 0.244 54 V C 2.461 178.425 176.094 -0.217 0.000 1.041 54 V CA 1.544 63.724 62.300 -0.199 0.000 1.025 54 V CB -0.671 31.024 31.823 -0.214 0.000 0.656 54 V HN 0.508 nan 8.190 nan 0.000 0.451 55 L N 1.113 122.141 121.223 -0.326 0.000 1.990 55 L HA -0.214 4.128 4.340 0.004 0.000 0.213 55 L C 2.452 179.268 176.870 -0.090 0.000 1.072 55 L CA 2.616 57.296 54.840 -0.267 0.000 0.755 55 L CB -0.856 41.011 42.059 -0.319 0.000 0.889 55 L HN 0.249 nan 8.230 nan 0.000 0.432 56 A N -1.107 121.715 122.820 0.003 0.000 1.972 56 A HA -0.234 4.088 4.320 0.004 0.000 0.219 56 A C 2.190 179.748 177.584 -0.043 0.000 1.169 56 A CA 1.572 53.692 52.037 0.138 0.000 0.635 56 A CB -0.671 18.486 19.000 0.261 0.000 0.810 56 A HN 0.573 nan 8.150 nan 0.000 0.446 57 E N -0.638 119.520 120.200 -0.071 0.000 2.478 57 E HA -0.002 4.350 4.350 0.004 0.000 0.198 57 E C 1.163 177.691 176.600 -0.121 0.000 1.046 57 E CA 1.049 57.394 56.400 -0.091 0.000 0.870 57 E CB 0.018 29.664 29.700 -0.090 0.000 0.818 57 E HN 0.309 nan 8.360 nan 0.000 0.527 58 V N -0.493 119.336 119.914 -0.143 0.000 3.359 58 V HA 0.074 4.196 4.120 0.004 0.000 0.245 58 V C 1.760 177.747 176.094 -0.178 0.000 1.247 58 V CA 0.536 62.751 62.300 -0.141 0.000 1.145 58 V CB 0.119 31.869 31.823 -0.122 0.000 0.906 58 V HN 0.147 nan 8.190 nan 0.000 0.464 59 E N 0.457 120.515 120.200 -0.237 0.000 2.028 59 E HA -0.237 4.115 4.350 0.004 0.000 0.190 59 E C 2.106 178.409 176.600 -0.496 0.000 0.984 59 E CA 1.284 57.494 56.400 -0.316 0.000 0.800 59 E CB -0.022 29.512 29.700 -0.276 0.000 0.758 59 E HN 0.552 nan 8.360 nan 0.000 0.448 60 Q N 0.414 119.747 119.800 -0.778 0.000 2.029 60 Q HA -0.171 4.171 4.340 0.004 0.000 0.209 60 Q C -0.685 175.141 176.000 -0.290 0.000 0.999 60 Q CA 2.704 58.129 55.803 -0.630 0.000 0.857 60 Q CB -0.776 27.683 28.738 -0.464 0.000 0.926 60 Q HN 0.222 nan 8.270 nan 0.000 0.415 61 P HA -0.192 nan 4.420 nan 0.000 0.218 61 P C 1.349 178.578 177.300 -0.117 0.000 1.148 61 P CA 1.054 64.076 63.100 -0.130 0.000 0.822 61 P CB -0.021 31.615 31.700 -0.107 0.000 0.784 62 L N -0.123 121.017 121.223 -0.138 0.000 1.961 62 L HA -0.128 4.214 4.340 0.004 0.000 0.210 62 L C 2.750 179.567 176.870 -0.088 0.000 1.072 62 L CA 1.692 56.469 54.840 -0.105 0.000 0.749 62 L CB -1.570 40.426 42.059 -0.104 0.000 0.889 62 L HN -0.208 nan 8.230 nan 0.000 0.432 63 L N -0.203 120.954 121.223 -0.109 0.000 1.978 63 L HA -0.325 4.017 4.340 0.004 0.000 0.218 63 L C 2.538 179.381 176.870 -0.045 0.000 1.075 63 L CA 2.034 56.834 54.840 -0.067 0.000 0.767 63 L CB -1.141 40.872 42.059 -0.076 0.000 0.890 63 L HN 0.521 nan 8.230 nan 0.000 0.434 64 D N -0.179 120.182 120.400 -0.065 0.000 2.126 64 D HA -0.240 4.402 4.640 0.004 0.000 0.190 64 D C 2.230 178.518 176.300 -0.020 0.000 1.001 64 D CA 1.694 55.669 54.000 -0.042 0.000 0.841 64 D CB 0.111 40.879 40.800 -0.055 0.000 0.949 64 D HN 0.175 nan 8.370 nan 0.000 0.446 65 M N 0.429 120.013 119.600 -0.027 0.000 2.117 65 M HA -0.124 4.358 4.480 0.004 0.000 0.262 65 M C 2.508 178.830 176.300 0.036 0.000 1.065 65 M CA 0.631 55.928 55.300 -0.005 0.000 1.114 65 M CB -1.006 31.572 32.600 -0.037 0.000 1.361 65 M HN -0.009 nan 8.290 nan 0.000 0.408 66 V N -0.206 119.718 119.914 0.017 0.000 2.358 66 V HA -0.260 3.863 4.120 0.004 0.000 0.246 66 V C 2.479 178.639 176.094 0.110 0.000 1.047 66 V CA 1.416 63.754 62.300 0.063 0.000 1.035 66 V CB -0.603 31.234 31.823 0.023 0.000 0.658 66 V HN 0.337 nan 8.190 nan 0.000 0.452 67 M N -0.207 119.425 119.600 0.054 0.000 2.117 67 M HA -0.188 4.294 4.480 0.004 0.000 0.262 67 M C 2.178 178.496 176.300 0.029 0.000 1.065 67 M CA 1.801 57.122 55.300 0.035 0.000 1.114 67 M CB -0.764 31.837 32.600 0.002 0.000 1.361 67 M HN 0.403 nan 8.290 nan 0.000 0.408 68 Q N -1.762 118.059 119.800 0.034 0.000 2.119 68 Q HA -0.226 4.116 4.340 0.004 0.000 0.201 68 Q C 2.072 178.131 176.000 0.098 0.000 0.972 68 Q CA 1.518 57.333 55.803 0.020 0.000 0.847 68 Q CB -0.365 28.387 28.738 0.023 0.000 0.903 68 Q HN 0.596 nan 8.270 nan 0.000 0.433 69 Y N 1.077 121.387 120.300 0.017 0.000 2.165 69 Y HA -0.189 4.363 4.550 0.003 0.000 0.286 69 Y C 2.156 178.096 175.900 0.067 0.000 1.155 69 Y CA 2.053 60.176 58.100 0.038 0.000 1.164 69 Y CB -0.272 38.200 38.460 0.019 0.000 0.978 69 Y HN 0.274 nan 8.280 nan 0.000 0.513 70 T N -3.439 111.181 114.554 0.109 0.000 3.188 70 T HA -0.033 4.319 4.350 0.004 0.000 0.250 70 T C 0.402 175.177 174.700 0.126 0.000 1.077 70 T CA 0.158 62.292 62.100 0.057 0.000 0.967 70 T CB -1.264 67.665 68.868 0.102 0.000 1.006 70 T HN 0.433 nan 8.240 nan 0.000 0.552 71 Y N 1.274 121.552 120.300 -0.037 0.000 3.108 71 Y HA -0.243 4.308 4.550 0.002 0.000 0.208 71 Y C 1.364 177.258 175.900 -0.009 0.000 1.245 71 Y CA 0.703 58.786 58.100 -0.027 0.000 1.171 71 Y CB -1.476 36.956 38.460 -0.047 0.000 1.331 71 Y HN 0.735 nan 8.280 nan 0.000 0.534 72 G N 0.725 109.521 108.800 -0.008 0.000 2.184 72 G HA2 -0.423 3.539 3.960 0.004 0.000 0.264 72 G HA3 -0.423 3.539 3.960 0.004 0.000 0.264 72 G C 0.250 175.179 174.900 0.048 0.000 0.975 72 G CA 0.217 45.314 45.100 -0.005 0.000 0.642 72 G HN 0.870 nan 8.290 nan 0.000 0.536 73 N N 0.698 119.445 118.700 0.078 0.000 2.549 73 N HA 0.294 5.036 4.740 0.004 0.000 0.267 73 N C 1.662 177.203 175.510 0.051 0.000 1.182 73 N CA 0.067 53.155 53.050 0.064 0.000 1.019 73 N CB -0.010 38.515 38.487 0.064 0.000 1.380 73 N HN 0.528 nan 8.380 nan 0.000 0.505 74 Q N 0.796 120.620 119.800 0.041 0.000 2.234 74 Q HA -0.166 4.176 4.340 0.004 0.000 0.206 74 Q C 1.362 177.384 176.000 0.036 0.000 0.980 74 Q CA 1.575 57.400 55.803 0.037 0.000 0.869 74 Q CB 0.128 28.883 28.738 0.029 0.000 0.912 74 Q HN 0.674 nan 8.270 nan 0.000 0.436 75 T N 0.574 115.149 114.554 0.034 0.000 2.674 75 T HA -0.121 4.231 4.350 0.004 0.000 0.265 75 T C 1.717 176.439 174.700 0.036 0.000 1.039 75 T CA 0.885 63.004 62.100 0.031 0.000 1.150 75 T CB -0.094 68.790 68.868 0.026 0.000 0.864 75 T HN 0.241 nan 8.240 nan 0.000 0.427 76 R N 1.210 121.736 120.500 0.043 0.000 2.081 76 R HA 0.047 4.389 4.340 0.004 0.000 0.235 76 R C 2.798 179.138 176.300 0.067 0.000 1.131 76 R CA 1.322 57.454 56.100 0.054 0.000 0.960 76 R CB -0.943 29.392 30.300 0.058 0.000 0.856 76 R HN 0.433 nan 8.270 nan 0.000 0.436 77 A N 1.622 124.483 122.820 0.068 0.000 1.851 77 A HA -0.147 4.175 4.320 0.004 0.000 0.216 77 A C 2.473 180.086 177.584 0.048 0.000 1.195 77 A CA 2.098 54.176 52.037 0.068 0.000 0.622 77 A CB -0.842 18.193 19.000 0.059 0.000 0.831 77 A HN 0.372 nan 8.150 nan 0.000 0.444 78 A N -0.581 122.262 122.820 0.039 0.000 1.908 78 A HA -0.087 4.235 4.320 0.004 0.000 0.218 78 A C 2.227 179.829 177.584 0.029 0.000 1.181 78 A CA 1.638 53.694 52.037 0.031 0.000 0.627 78 A CB -0.651 18.366 19.000 0.028 0.000 0.818 78 A HN 0.494 nan 8.150 nan 0.000 0.445 79 L N -1.586 119.656 121.223 0.032 0.000 2.017 79 L HA -0.205 4.137 4.340 0.004 0.000 0.208 79 L C 2.849 179.737 176.870 0.030 0.000 1.073 79 L CA 1.873 56.731 54.840 0.029 0.000 0.745 79 L CB -0.406 41.672 42.059 0.032 0.000 0.894 79 L HN 0.535 nan 8.230 nan 0.000 0.432 80 M N -0.883 118.740 119.600 0.040 0.000 2.108 80 M HA -0.286 4.197 4.480 0.004 0.000 0.261 80 M C 2.313 178.621 176.300 0.014 0.000 1.066 80 M CA 1.926 57.246 55.300 0.035 0.000 1.107 80 M CB 0.012 32.648 32.600 0.060 0.000 1.356 80 M HN 0.230 nan 8.290 nan 0.000 0.406 81 M N -1.201 118.408 119.600 0.015 0.000 2.288 81 M HA 0.032 4.514 4.480 0.004 0.000 0.266 81 M C 1.135 177.439 176.300 0.007 0.000 1.072 81 M CA 1.230 56.533 55.300 0.005 0.000 1.132 81 M CB 0.083 32.688 32.600 0.009 0.000 1.386 81 M HN 0.607 nan 8.290 nan 0.000 0.432 82 G N 2.278 111.086 108.800 0.013 0.000 2.140 82 G HA2 -0.176 3.786 3.960 0.004 0.000 0.211 82 G HA3 -0.176 3.786 3.960 0.004 0.000 0.211 82 G C -0.064 174.845 174.900 0.015 0.000 1.013 82 G CA 0.184 45.292 45.100 0.013 0.000 0.705 82 G HN 0.579 nan 8.290 nan 0.000 0.508 83 I N -2.291 118.290 120.570 0.018 0.000 2.892 83 I HA 0.769 4.941 4.170 0.004 0.000 0.306 83 I C 0.035 176.164 176.117 0.021 0.000 1.078 83 I CA -1.462 59.850 61.300 0.020 0.000 1.032 83 I CB 1.739 39.754 38.000 0.024 0.000 1.229 83 I HN 0.153 nan 8.210 nan 0.000 0.435 84 N N 2.507 121.219 118.700 0.020 0.000 2.424 84 N HA 0.216 4.958 4.740 0.004 0.000 0.257 84 N C 0.668 176.191 175.510 0.022 0.000 1.250 84 N CA -0.580 52.482 53.050 0.019 0.000 0.946 84 N CB 0.853 39.350 38.487 0.017 0.000 1.175 84 N HN 0.758 nan 8.380 nan 0.000 0.477 85 R N 0.227 120.739 120.500 0.020 0.000 2.091 85 R HA -0.132 4.210 4.340 0.004 0.000 0.238 85 R C 1.931 178.244 176.300 0.022 0.000 1.136 85 R CA 1.859 57.972 56.100 0.021 0.000 0.959 85 R CB -0.983 29.329 30.300 0.019 0.000 0.856 85 R HN 0.861 nan 8.270 nan 0.000 0.437 86 G N -0.470 108.342 108.800 0.019 0.000 2.480 86 G HA2 -0.282 3.680 3.960 0.004 0.000 0.216 86 G HA3 -0.282 3.680 3.960 0.004 0.000 0.216 86 G C 1.322 176.236 174.900 0.023 0.000 1.200 86 G CA 1.405 46.516 45.100 0.019 0.000 0.782 86 G HN 0.350 nan 8.290 nan 0.000 0.554 87 T N 1.231 115.800 114.554 0.025 0.000 2.699 87 T HA -0.192 4.160 4.350 0.004 0.000 0.268 87 T C 2.245 176.970 174.700 0.041 0.000 1.036 87 T CA 1.367 63.486 62.100 0.032 0.000 1.147 87 T CB -0.299 68.588 68.868 0.032 0.000 0.862 87 T HN 0.141 nan 8.240 nan 0.000 0.446 88 L N 1.166 122.411 121.223 0.037 0.000 2.046 88 L HA -0.038 4.305 4.340 0.004 0.000 0.208 88 L C 2.450 179.347 176.870 0.045 0.000 1.077 88 L CA 1.693 56.559 54.840 0.042 0.000 0.747 88 L CB -0.406 41.674 42.059 0.035 0.000 0.896 88 L HN 0.010 nan 8.230 nan 0.000 0.432 89 R N -0.055 120.466 120.500 0.035 0.000 2.075 89 R HA -0.144 4.198 4.340 0.004 0.000 0.232 89 R C 2.266 178.585 176.300 0.032 0.000 1.126 89 R CA 1.258 57.377 56.100 0.031 0.000 0.963 89 R CB -0.670 29.643 30.300 0.022 0.000 0.858 89 R HN 0.465 nan 8.270 nan 0.000 0.435 90 K N 1.491 121.909 120.400 0.030 0.000 1.991 90 K HA -0.165 4.158 4.320 0.004 0.000 0.212 90 K C 1.919 178.538 176.600 0.032 0.000 1.049 90 K CA 1.494 57.794 56.287 0.022 0.000 0.932 90 K CB 0.046 32.559 32.500 0.022 0.000 0.717 90 K HN 0.055 nan 8.250 nan 0.000 0.441 91 K N 0.687 121.130 120.400 0.072 0.000 2.002 91 K HA -0.128 4.194 4.320 0.004 0.000 0.209 91 K C 2.348 179.074 176.600 0.210 0.000 1.048 91 K CA 1.364 57.743 56.287 0.152 0.000 0.930 91 K CB -0.370 32.244 32.500 0.189 0.000 0.714 91 K HN 0.198 nan 8.250 nan 0.000 0.438 92 L N 1.226 122.537 121.223 0.147 0.000 2.081 92 L HA -0.228 4.114 4.340 0.004 0.000 0.212 92 L C 2.666 179.599 176.870 0.105 0.000 1.080 92 L CA 1.426 56.346 54.840 0.133 0.000 0.754 92 L CB -0.392 41.710 42.059 0.071 0.000 0.893 92 L HN 0.217 nan 8.230 nan 0.000 0.433 93 K N -0.004 120.428 120.400 0.053 0.000 2.155 93 K HA -0.170 4.152 4.320 0.004 0.000 0.203 93 K C 2.304 178.884 176.600 -0.034 0.000 1.052 93 K CA 0.771 57.066 56.287 0.013 0.000 0.948 93 K CB 0.077 32.577 32.500 0.001 0.000 0.728 93 K HN 0.005 nan 8.250 nan 0.000 0.448 94 K N 0.245 120.593 120.400 -0.087 0.000 2.097 94 K HA -0.153 4.170 4.320 0.004 0.000 0.206 94 K C 0.598 176.941 176.600 -0.428 0.000 1.049 94 K CA 1.476 57.588 56.287 -0.291 0.000 0.933 94 K CB 0.016 32.262 32.500 -0.425 0.000 0.717 94 K HN 0.237 nan 8.250 nan 0.000 0.442 95 Y N 0.150 120.447 120.300 -0.004 0.000 2.683 95 Y HA 0.243 4.795 4.550 0.002 0.000 0.297 95 Y C 1.136 177.032 175.900 -0.007 0.000 1.147 95 Y CA 0.124 58.219 58.100 -0.007 0.000 1.274 95 Y CB 0.195 38.649 38.460 -0.010 0.000 1.143 95 Y HN 0.256 nan 8.280 nan 0.000 0.527 96 G N 0.677 109.510 108.800 0.054 0.000 2.269 96 G HA2 -0.368 3.594 3.960 0.004 0.000 0.277 96 G HA3 -0.368 3.594 3.960 0.004 0.000 0.277 96 G C 0.914 175.845 174.900 0.052 0.000 1.008 96 G CA 0.852 45.975 45.100 0.039 0.000 0.774 96 G HN 0.506 nan 8.290 nan 0.000 0.511 97 M N 0.087 119.734 119.600 0.078 0.000 2.618 97 M HA 0.051 4.533 4.480 0.004 0.000 0.240 97 M C 1.558 177.877 176.300 0.032 0.000 1.123 97 M CA 0.580 55.914 55.300 0.056 0.000 1.060 97 M CB -0.430 32.212 32.600 0.071 0.000 1.535 97 M HN 0.567 nan 8.290 nan 0.000 0.507 98 N N 0.000 118.718 118.700 0.030 0.000 1.763 98 N HA 0.000 4.742 4.740 0.004 0.000 0.220 98 N CA 0.000 53.060 53.050 0.018 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