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_C DATA FIRST_RESID 11 DATA SEQUENCE LTVXXXXXXX XXXXKPLRDS VKQALKNYFA QLNGQDVNDL YELVLAEVEQ DATA SEQUENCE PLLDMVMQYT YGNQTRAALM MGINRGTLRK KLKKYGMN 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.850 176.870 -0.033 0.000 1.165 11 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 11 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 12 T N -1.900 112.635 114.554 -0.032 0.000 2.883 12 T HA 0.909 5.260 4.350 0.001 0.000 0.301 12 T C -0.542 174.141 174.700 -0.028 0.000 1.158 12 T CA -0.836 61.247 62.100 -0.028 0.000 1.007 12 T CB 1.699 70.554 68.868 -0.022 0.000 1.186 12 T HN 0.372 nan 8.240 nan 0.000 0.499 26 P HA 0.041 nan 4.420 nan 0.000 0.274 26 P C 0.992 178.276 177.300 -0.027 0.000 1.260 26 P CA -0.605 62.482 63.100 -0.022 0.000 0.793 26 P CB 1.070 32.758 31.700 -0.020 0.000 1.048 27 L N 1.093 122.297 121.223 -0.031 0.000 2.131 27 L HA -0.071 4.270 4.340 0.001 0.000 0.206 27 L C 2.829 179.676 176.870 -0.038 0.000 1.087 27 L CA 1.471 56.289 54.840 -0.037 0.000 0.767 27 L CB -1.006 41.028 42.059 -0.042 0.000 0.917 27 L HN 0.310 nan 8.230 nan 0.000 0.441 28 R N -1.235 119.245 120.500 -0.033 0.000 2.152 28 R HA -0.159 4.181 4.340 0.001 0.000 0.232 28 R C 1.486 177.766 176.300 -0.033 0.000 1.117 28 R CA 1.759 57.840 56.100 -0.032 0.000 0.981 28 R CB -0.987 29.299 30.300 -0.023 0.000 0.870 28 R HN 0.294 nan 8.270 nan 0.000 0.451 29 D N 0.846 121.229 120.400 -0.029 0.000 2.117 29 D HA -0.058 4.582 4.640 0.001 0.000 0.198 29 D C 1.805 178.084 176.300 -0.034 0.000 0.982 29 D CA 1.734 55.718 54.000 -0.027 0.000 0.828 29 D CB 0.048 40.835 40.800 -0.022 0.000 0.967 29 D HN 0.186 nan 8.370 nan 0.000 0.464 30 S N -0.433 115.245 115.700 -0.037 0.000 2.359 30 S HA -0.136 4.334 4.470 0.001 0.000 0.224 30 S C 2.236 176.804 174.600 -0.054 0.000 1.035 30 S CA 0.651 58.826 58.200 -0.042 0.000 1.018 30 S CB -0.349 62.825 63.200 -0.043 0.000 0.876 30 S HN 0.077 nan 8.310 nan 0.000 0.448 31 V N 2.278 122.156 119.914 -0.060 0.000 2.233 31 V HA -0.245 3.875 4.120 0.001 0.000 0.247 31 V C 2.447 178.488 176.094 -0.089 0.000 1.050 31 V CA 2.160 64.413 62.300 -0.078 0.000 1.010 31 V CB -0.637 31.143 31.823 -0.071 0.000 0.637 31 V HN 0.475 nan 8.190 nan 0.000 0.444 32 K N -0.127 120.230 120.400 -0.072 0.000 2.074 32 K HA -0.330 3.991 4.320 0.001 0.000 0.209 32 K C 2.262 178.815 176.600 -0.078 0.000 1.048 32 K CA 2.290 58.531 56.287 -0.076 0.000 0.926 32 K CB -0.221 32.252 32.500 -0.045 0.000 0.713 32 K HN 0.452 nan 8.250 nan 0.000 0.444 33 Q N 0.559 120.325 119.800 -0.056 0.000 2.050 33 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 33 Q C 1.826 177.797 176.000 -0.050 0.000 0.980 33 Q CA 2.251 58.029 55.803 -0.043 0.000 0.840 33 Q CB -0.526 28.194 28.738 -0.030 0.000 0.898 33 Q HN 0.405 nan 8.270 nan 0.000 0.424 34 A N 0.242 123.026 122.820 -0.061 0.000 1.972 34 A HA -0.105 4.216 4.320 0.001 0.000 0.219 34 A C 2.145 179.680 177.584 -0.081 0.000 1.169 34 A CA 1.367 53.369 52.037 -0.058 0.000 0.635 34 A CB -0.728 18.229 19.000 -0.072 0.000 0.810 34 A HN 0.479 nan 8.150 nan 0.000 0.446 35 L N -1.140 119.986 121.223 -0.163 0.000 2.093 35 L HA -0.171 4.169 4.340 0.001 0.000 0.208 35 L C 2.599 179.278 176.870 -0.319 0.000 1.085 35 L CA 1.751 56.390 54.840 -0.336 0.000 0.755 35 L CB -0.408 41.382 42.059 -0.449 0.000 0.904 35 L HN 0.417 nan 8.230 nan 0.000 0.435 36 K N 0.589 120.899 120.400 -0.149 0.000 2.026 36 K HA -0.167 4.153 4.320 0.001 0.000 0.208 36 K C 1.768 178.385 176.600 0.028 0.000 1.048 36 K CA 1.765 58.028 56.287 -0.039 0.000 0.929 36 K CB -0.005 32.486 32.500 -0.015 0.000 0.713 36 K HN 0.358 nan 8.250 nan 0.000 0.439 37 N N -1.069 117.647 118.700 0.027 0.000 2.188 37 N HA -0.175 4.566 4.740 0.001 0.000 0.184 37 N C 1.564 177.138 175.510 0.106 0.000 1.018 37 N CA 0.820 53.905 53.050 0.057 0.000 0.858 37 N CB -0.100 38.415 38.487 0.047 0.000 0.989 37 N HN 0.172 nan 8.380 nan 0.000 0.426 38 Y N 0.939 121.235 120.300 -0.006 0.000 2.133 38 Y HA -0.152 4.399 4.550 0.002 0.000 0.287 38 Y C 1.743 177.777 175.900 0.223 0.000 1.134 38 Y CA 1.398 59.535 58.100 0.061 0.000 1.133 38 Y CB -0.367 38.095 38.460 0.004 0.000 0.987 38 Y HN -0.026 nan 8.280 nan 0.000 0.502 39 F N -0.046 119.913 119.950 0.015 0.000 2.216 39 F HA -0.123 4.405 4.527 0.002 0.000 0.300 39 F C 2.572 178.316 175.800 -0.094 0.000 1.085 39 F CA 0.804 58.765 58.000 -0.066 0.000 1.326 39 F CB -1.566 37.452 39.000 0.029 0.000 1.027 39 F HN 0.195 nan 8.300 nan 0.000 0.497 40 A N -0.791 122.108 122.820 0.132 0.000 1.968 40 A HA -0.181 4.139 4.320 0.001 0.000 0.217 40 A C 2.182 179.762 177.584 -0.006 0.000 1.169 40 A CA 1.123 53.191 52.037 0.051 0.000 0.638 40 A CB -0.769 18.260 19.000 0.048 0.000 0.812 40 A HN 0.409 nan 8.150 nan 0.000 0.446 41 Q N -1.110 118.668 119.800 -0.037 0.000 2.291 41 Q HA -0.023 4.318 4.340 0.001 0.000 0.205 41 Q C 0.001 175.920 176.000 -0.135 0.000 0.970 41 Q CA 0.227 55.983 55.803 -0.078 0.000 0.876 41 Q CB -0.131 28.558 28.738 -0.082 0.000 0.935 41 Q HN 0.467 nan 8.270 nan 0.000 0.455 42 L N 0.883 121.998 121.223 -0.181 0.000 2.468 42 L HA 0.167 4.508 4.340 0.001 0.000 0.254 42 L C -0.228 176.577 176.870 -0.109 0.000 1.171 42 L CA 0.471 55.199 54.840 -0.187 0.000 0.809 42 L CB 1.054 42.970 42.059 -0.237 0.000 1.155 42 L HN 0.078 nan 8.230 nan 0.000 0.473 43 N N 1.039 119.681 118.700 -0.096 0.000 2.732 43 N HA 0.209 4.949 4.740 0.001 0.000 0.230 43 N C 0.386 175.857 175.510 -0.065 0.000 1.487 43 N CA 0.574 53.584 53.050 -0.068 0.000 0.765 43 N CB 1.221 39.678 38.487 -0.049 0.000 1.384 43 N HN 0.814 nan 8.380 nan 0.000 0.530 44 G N 0.776 109.528 108.800 -0.081 0.000 2.196 44 G HA2 -0.339 3.622 3.960 0.001 0.000 0.268 44 G HA3 -0.339 3.622 3.960 0.001 0.000 0.268 44 G C 0.291 175.153 174.900 -0.062 0.000 0.975 44 G CA 0.399 45.457 45.100 -0.070 0.000 0.648 44 G HN 0.509 nan 8.290 nan 0.000 0.538 45 Q N 1.272 121.031 119.800 -0.068 0.000 2.263 45 Q HA 0.086 4.426 4.340 0.001 0.000 0.289 45 Q C -0.331 175.643 176.000 -0.042 0.000 1.061 45 Q CA 0.224 55.995 55.803 -0.053 0.000 0.927 45 Q CB 0.198 28.896 28.738 -0.066 0.000 1.154 45 Q HN 0.413 nan 8.270 nan 0.000 0.378 46 D N 2.517 122.906 120.400 -0.018 0.000 2.455 46 D HA 0.143 4.783 4.640 0.001 0.000 0.241 46 D C -0.511 175.807 176.300 0.030 0.000 1.138 46 D CA 0.258 54.258 54.000 -0.000 0.000 0.877 46 D CB 1.092 41.895 40.800 0.005 0.000 1.187 46 D HN 0.306 nan 8.370 nan 0.000 0.451 47 V N 2.679 122.620 119.914 0.045 0.000 2.777 47 V HA 0.338 4.459 4.120 0.001 0.000 0.306 47 V C -1.179 174.965 176.094 0.082 0.000 1.112 47 V CA -0.628 61.731 62.300 0.099 0.000 0.917 47 V CB 1.762 33.693 31.823 0.180 0.000 1.018 47 V HN 0.562 nan 8.190 nan 0.000 0.426 48 N N 4.617 123.367 118.700 0.084 0.000 2.390 48 N HA 0.219 4.959 4.740 0.001 0.000 0.259 48 N C -0.423 175.136 175.510 0.081 0.000 1.395 48 N CA 0.478 53.569 53.050 0.070 0.000 0.852 48 N CB 0.882 39.397 38.487 0.047 0.000 1.371 48 N HN 0.934 nan 8.380 nan 0.000 0.491 49 D N -0.286 120.174 120.400 0.100 0.000 2.602 49 D HA 0.022 4.663 4.640 0.001 0.000 0.265 49 D C 1.314 177.677 176.300 0.104 0.000 1.454 49 D CA -0.401 53.657 54.000 0.097 0.000 0.795 49 D CB -0.263 40.580 40.800 0.072 0.000 1.140 49 D HN -0.088 nan 8.370 nan 0.000 0.486 50 L N 0.579 121.882 121.223 0.134 0.000 2.021 50 L HA -0.183 4.158 4.340 0.001 0.000 0.215 50 L C 2.019 178.949 176.870 0.099 0.000 1.074 50 L CA 1.822 56.735 54.840 0.122 0.000 0.760 50 L CB -0.980 41.210 42.059 0.218 0.000 0.889 50 L HN 0.180 nan 8.230 nan 0.000 0.433 51 Y N 0.482 120.803 120.300 0.035 0.000 2.036 51 Y HA -0.317 4.233 4.550 0.000 0.000 0.273 51 Y C 2.688 178.597 175.900 0.015 0.000 1.135 51 Y CA 2.316 60.430 58.100 0.023 0.000 1.106 51 Y CB -0.541 37.936 38.460 0.028 0.000 0.976 51 Y HN 0.288 nan 8.280 nan 0.000 0.483 52 E N 0.362 120.580 120.200 0.029 0.000 2.097 52 E HA -0.236 4.114 4.350 0.001 0.000 0.196 52 E C 2.366 178.925 176.600 -0.069 0.000 1.000 52 E CA 1.364 57.739 56.400 -0.043 0.000 0.804 52 E CB -0.702 29.030 29.700 0.053 0.000 0.740 52 E HN 0.608 nan 8.360 nan 0.000 0.454 53 L N -0.529 120.666 121.223 -0.047 0.000 2.043 53 L HA -0.224 4.117 4.340 0.001 0.000 0.212 53 L C 2.025 178.815 176.870 -0.135 0.000 1.075 53 L CA 1.203 55.996 54.840 -0.078 0.000 0.752 53 L CB -0.094 41.907 42.059 -0.097 0.000 0.891 53 L HN 0.098 nan 8.230 nan 0.000 0.432 54 V N -0.715 119.095 119.914 -0.174 0.000 2.407 54 V HA -0.239 3.882 4.120 0.001 0.000 0.245 54 V C 2.295 178.263 176.094 -0.210 0.000 1.041 54 V CA 1.230 63.411 62.300 -0.198 0.000 1.040 54 V CB -0.213 31.495 31.823 -0.192 0.000 0.671 54 V HN 0.350 nan 8.190 nan 0.000 0.455 55 L N 0.977 122.030 121.223 -0.283 0.000 2.079 55 L HA -0.132 4.209 4.340 0.001 0.000 0.210 55 L C 2.426 179.220 176.870 -0.126 0.000 1.081 55 L CA 2.356 57.047 54.840 -0.250 0.000 0.752 55 L CB -0.877 40.983 42.059 -0.331 0.000 0.896 55 L HN 0.275 nan 8.230 nan 0.000 0.433 56 A N -1.628 121.161 122.820 -0.052 0.000 2.067 56 A HA -0.157 4.164 4.320 0.001 0.000 0.219 56 A C 2.142 179.620 177.584 -0.176 0.000 1.158 56 A CA 1.353 53.370 52.037 -0.032 0.000 0.661 56 A CB -0.407 18.678 19.000 0.142 0.000 0.801 56 A HN 0.429 nan 8.150 nan 0.000 0.452 57 E N -1.005 119.106 120.200 -0.149 0.000 2.481 57 E HA 0.079 4.429 4.350 0.001 0.000 0.195 57 E C 1.383 177.887 176.600 -0.160 0.000 1.047 57 E CA 0.745 57.058 56.400 -0.146 0.000 0.867 57 E CB 0.200 29.821 29.700 -0.132 0.000 0.858 57 E HN 0.330 nan 8.360 nan 0.000 0.513 58 V N -0.728 119.078 119.914 -0.180 0.000 2.948 58 V HA 0.050 4.170 4.120 0.001 0.000 0.234 58 V C 1.816 177.794 176.094 -0.194 0.000 1.205 58 V CA 0.417 62.619 62.300 -0.163 0.000 1.234 58 V CB -0.146 31.594 31.823 -0.137 0.000 1.020 58 V HN 0.089 nan 8.190 nan 0.000 0.491 59 E N 0.525 120.586 120.200 -0.232 0.000 2.058 59 E HA -0.306 4.045 4.350 0.001 0.000 0.194 59 E C 2.227 178.594 176.600 -0.387 0.000 0.997 59 E CA 1.826 58.073 56.400 -0.255 0.000 0.801 59 E CB -0.116 29.467 29.700 -0.195 0.000 0.746 59 E HN 0.589 nan 8.360 nan 0.000 0.450 60 Q N -0.216 119.200 119.800 -0.639 0.000 2.014 60 Q HA -0.176 4.164 4.340 0.001 0.000 0.207 60 Q C -0.572 175.270 176.000 -0.263 0.000 0.993 60 Q CA 2.076 57.554 55.803 -0.541 0.000 0.850 60 Q CB -0.918 27.518 28.738 -0.502 0.000 0.916 60 Q HN 0.219 nan 8.270 nan 0.000 0.417 61 P HA -0.198 nan 4.420 nan 0.000 0.215 61 P C 1.311 178.542 177.300 -0.115 0.000 1.157 61 P CA 0.994 64.013 63.100 -0.135 0.000 0.874 61 P CB -0.091 31.535 31.700 -0.122 0.000 0.790 62 L N -0.804 120.344 121.223 -0.126 0.000 1.989 62 L HA -0.166 4.175 4.340 0.001 0.000 0.211 62 L C 2.242 179.063 176.870 -0.081 0.000 1.071 62 L CA 1.842 56.623 54.840 -0.099 0.000 0.749 62 L CB -1.495 40.507 42.059 -0.095 0.000 0.890 62 L HN -0.124 nan 8.230 nan 0.000 0.431 63 L N -0.433 120.736 121.223 -0.090 0.000 2.043 63 L HA -0.267 4.074 4.340 0.001 0.000 0.212 63 L C 2.351 179.196 176.870 -0.041 0.000 1.075 63 L CA 1.753 56.562 54.840 -0.052 0.000 0.752 63 L CB -0.718 41.314 42.059 -0.045 0.000 0.891 63 L HN 0.413 nan 8.230 nan 0.000 0.432 64 D N -0.676 119.688 120.400 -0.059 0.000 2.123 64 D HA -0.165 4.476 4.640 0.001 0.000 0.200 64 D C 2.256 178.534 176.300 -0.037 0.000 0.976 64 D CA 1.111 55.085 54.000 -0.043 0.000 0.831 64 D CB 0.135 40.903 40.800 -0.053 0.000 0.974 64 D HN 0.060 nan 8.370 nan 0.000 0.469 65 M N -0.075 119.497 119.600 -0.046 0.000 2.254 65 M HA -0.056 4.424 4.480 0.001 0.000 0.265 65 M C 2.103 178.393 176.300 -0.016 0.000 1.066 65 M CA 0.589 55.867 55.300 -0.037 0.000 1.123 65 M CB -0.381 32.186 32.600 -0.054 0.000 1.388 65 M HN 0.001 nan 8.290 nan 0.000 0.425 66 V N -0.288 119.611 119.914 -0.024 0.000 2.591 66 V HA -0.200 3.920 4.120 0.001 0.000 0.249 66 V C 2.554 178.668 176.094 0.034 0.000 1.053 66 V CA 1.009 63.310 62.300 0.003 0.000 1.068 66 V CB -0.535 31.276 31.823 -0.020 0.000 0.689 66 V HN 0.355 nan 8.190 nan 0.000 0.462 67 M N -0.411 119.192 119.600 0.006 0.000 2.132 67 M HA -0.153 4.328 4.480 0.001 0.000 0.263 67 M C 2.262 178.544 176.300 -0.029 0.000 1.065 67 M CA 1.637 56.938 55.300 0.003 0.000 1.122 67 M CB -1.109 31.493 32.600 0.003 0.000 1.365 67 M HN 0.413 nan 8.290 nan 0.000 0.411 68 Q N -1.097 118.676 119.800 -0.044 0.000 2.030 68 Q HA -0.248 4.092 4.340 0.001 0.000 0.204 68 Q C 2.071 177.909 176.000 -0.270 0.000 0.986 68 Q CA 1.996 57.733 55.803 -0.110 0.000 0.843 68 Q CB -0.584 28.112 28.738 -0.071 0.000 0.904 68 Q HN 0.489 nan 8.270 nan 0.000 0.420 69 Y N 1.461 121.590 120.300 -0.286 0.000 2.139 69 Y HA -0.276 4.274 4.550 -0.000 0.000 0.282 69 Y C 2.414 178.064 175.900 -0.417 0.000 1.179 69 Y CA 2.021 59.917 58.100 -0.340 0.000 1.161 69 Y CB -0.294 38.060 38.460 -0.176 0.000 0.970 69 Y HN 0.223 nan 8.280 nan 0.000 0.511 70 T N -3.679 110.776 114.554 -0.165 0.000 3.144 70 T HA -0.023 4.327 4.350 0.001 0.000 0.249 70 T C -0.006 174.696 174.700 0.003 0.000 1.089 70 T CA 0.322 62.370 62.100 -0.086 0.000 0.989 70 T CB -0.982 67.922 68.868 0.060 0.000 0.992 70 T HN 0.437 nan 8.240 nan 0.000 0.540 71 Y N 0.670 120.945 120.300 -0.041 0.000 3.589 71 Y HA -0.134 4.416 4.550 -0.000 0.000 0.218 71 Y C 1.518 177.410 175.900 -0.013 0.000 1.234 71 Y CA 0.727 58.807 58.100 -0.034 0.000 1.576 71 Y CB -2.183 36.244 38.460 -0.055 0.000 1.487 71 Y HN 0.660 nan 8.280 nan 0.000 0.616 72 G N -0.619 108.229 108.800 0.079 0.000 2.175 72 G HA2 -0.370 3.590 3.960 0.001 0.000 0.244 72 G HA3 -0.370 3.590 3.960 0.001 0.000 0.244 72 G C -0.028 174.907 174.900 0.057 0.000 0.982 72 G CA -0.031 45.107 45.100 0.063 0.000 0.641 72 G HN 0.671 nan 8.290 nan 0.000 0.527 73 N N 0.621 119.360 118.700 0.066 0.000 2.401 73 N HA 0.466 5.207 4.740 0.001 0.000 0.255 73 N C 1.589 177.126 175.510 0.046 0.000 1.110 73 N CA -0.031 53.052 53.050 0.055 0.000 0.949 73 N CB 0.338 38.863 38.487 0.063 0.000 1.110 73 N HN 0.456 nan 8.380 nan 0.000 0.490 74 Q N 1.219 121.042 119.800 0.038 0.000 2.083 74 Q HA -0.118 4.223 4.340 0.001 0.000 0.198 74 Q C 1.334 177.354 176.000 0.032 0.000 0.969 74 Q CA 1.355 57.178 55.803 0.033 0.000 0.838 74 Q CB 0.093 28.848 28.738 0.028 0.000 0.900 74 Q HN 0.648 nan 8.270 nan 0.000 0.436 75 T N 0.920 115.493 114.554 0.031 0.000 2.684 75 T HA -0.150 4.201 4.350 0.001 0.000 0.267 75 T C 1.777 176.498 174.700 0.035 0.000 1.036 75 T CA 1.144 63.262 62.100 0.029 0.000 1.148 75 T CB -0.121 68.763 68.868 0.026 0.000 0.863 75 T HN 0.218 nan 8.240 nan 0.000 0.436 76 R N 0.567 121.093 120.500 0.043 0.000 2.092 76 R HA 0.061 4.402 4.340 0.001 0.000 0.231 76 R C 2.779 179.115 176.300 0.060 0.000 1.119 76 R CA 1.145 57.278 56.100 0.055 0.000 0.970 76 R CB -0.431 29.910 30.300 0.068 0.000 0.864 76 R HN 0.369 nan 8.270 nan 0.000 0.440 77 A N 1.245 124.098 122.820 0.055 0.000 1.877 77 A HA -0.104 4.217 4.320 0.001 0.000 0.216 77 A C 2.364 179.966 177.584 0.030 0.000 1.186 77 A CA 1.684 53.749 52.037 0.047 0.000 0.620 77 A CB -0.598 18.426 19.000 0.039 0.000 0.822 77 A HN 0.377 nan 8.150 nan 0.000 0.443 78 A N -0.439 122.398 122.820 0.028 0.000 1.933 78 A HA -0.021 4.299 4.320 0.001 0.000 0.218 78 A C 2.158 179.753 177.584 0.018 0.000 1.175 78 A CA 1.486 53.535 52.037 0.021 0.000 0.628 78 A CB -0.566 18.447 19.000 0.022 0.000 0.814 78 A HN 0.474 nan 8.150 nan 0.000 0.444 79 L N -1.505 119.732 121.223 0.023 0.000 2.093 79 L HA -0.139 4.202 4.340 0.001 0.000 0.208 79 L C 2.847 179.726 176.870 0.015 0.000 1.085 79 L CA 1.279 56.131 54.840 0.020 0.000 0.755 79 L CB -0.379 41.696 42.059 0.026 0.000 0.904 79 L HN 0.413 nan 8.230 nan 0.000 0.435 80 M N -1.152 118.459 119.600 0.017 0.000 2.117 80 M HA -0.235 4.246 4.480 0.001 0.000 0.262 80 M C 2.287 178.576 176.300 -0.018 0.000 1.065 80 M CA 1.873 57.172 55.300 -0.001 0.000 1.114 80 M CB -0.079 32.520 32.600 -0.001 0.000 1.361 80 M HN 0.263 nan 8.290 nan 0.000 0.408 81 M N -1.245 118.348 119.600 -0.011 0.000 2.419 81 M HA 0.018 4.498 4.480 0.001 0.000 0.264 81 M C 1.099 177.395 176.300 -0.007 0.000 1.082 81 M CA 1.051 56.342 55.300 -0.015 0.000 1.119 81 M CB 0.140 32.735 32.600 -0.008 0.000 1.398 81 M HN 0.566 nan 8.290 nan 0.000 0.453 82 G N 2.097 110.897 108.800 -0.000 0.000 2.131 82 G HA2 -0.208 3.753 3.960 0.001 0.000 0.223 82 G HA3 -0.208 3.753 3.960 0.001 0.000 0.223 82 G C 0.073 174.978 174.900 0.008 0.000 0.990 82 G CA 0.279 45.381 45.100 0.003 0.000 0.671 82 G HN 0.586 nan 8.290 nan 0.000 0.521 83 I N -1.860 118.716 120.570 0.011 0.000 2.846 83 I HA 0.644 4.815 4.170 0.001 0.000 0.307 83 I C 0.286 176.412 176.117 0.015 0.000 1.053 83 I CA -1.338 59.970 61.300 0.014 0.000 1.050 83 I CB 1.627 39.637 38.000 0.018 0.000 1.239 83 I HN 0.249 nan 8.210 nan 0.000 0.439 84 N N 3.275 121.984 118.700 0.015 0.000 2.399 84 N HA 0.158 4.899 4.740 0.001 0.000 0.250 84 N C 0.564 176.084 175.510 0.017 0.000 1.272 84 N CA -0.765 52.294 53.050 0.015 0.000 0.928 84 N CB 1.319 39.814 38.487 0.013 0.000 1.158 84 N HN 0.746 nan 8.380 nan 0.000 0.463 85 R N 0.633 121.143 120.500 0.016 0.000 2.096 85 R HA -0.160 4.181 4.340 0.001 0.000 0.240 85 R C 2.183 178.493 176.300 0.017 0.000 1.139 85 R CA 2.133 58.244 56.100 0.018 0.000 0.952 85 R CB -0.901 29.409 30.300 0.017 0.000 0.854 85 R HN 0.866 nan 8.270 nan 0.000 0.436 86 G N -1.136 107.673 108.800 0.015 0.000 2.418 86 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 86 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 86 G C 1.318 176.226 174.900 0.015 0.000 1.158 86 G CA 1.266 46.374 45.100 0.013 0.000 0.771 86 G HN 0.353 nan 8.290 nan 0.000 0.545 87 T N 0.892 115.456 114.554 0.016 0.000 2.867 87 T HA -0.089 4.261 4.350 0.001 0.000 0.268 87 T C 2.242 176.958 174.700 0.026 0.000 1.057 87 T CA 1.092 63.204 62.100 0.019 0.000 1.136 87 T CB -0.151 68.729 68.868 0.020 0.000 0.874 87 T HN 0.165 nan 8.240 nan 0.000 0.466 88 L N 1.452 122.691 121.223 0.027 0.000 2.046 88 L HA -0.062 4.279 4.340 0.001 0.000 0.208 88 L C 2.467 179.359 176.870 0.036 0.000 1.077 88 L CA 1.652 56.512 54.840 0.033 0.000 0.747 88 L CB -0.307 41.770 42.059 0.028 0.000 0.896 88 L HN 0.016 nan 8.230 nan 0.000 0.432 89 R N 0.109 120.626 120.500 0.027 0.000 2.070 89 R HA -0.206 4.135 4.340 0.001 0.000 0.233 89 R C 2.304 178.617 176.300 0.021 0.000 1.137 89 R CA 1.726 57.840 56.100 0.024 0.000 0.945 89 R CB -0.986 29.324 30.300 0.017 0.000 0.845 89 R HN 0.431 nan 8.270 nan 0.000 0.430 90 K N 1.415 121.823 120.400 0.014 0.000 2.113 90 K HA -0.184 4.136 4.320 0.001 0.000 0.208 90 K C 1.973 178.570 176.600 -0.006 0.000 1.047 90 K CA 1.655 57.941 56.287 -0.001 0.000 0.928 90 K CB 0.050 32.548 32.500 -0.004 0.000 0.716 90 K HN 0.140 nan 8.250 nan 0.000 0.446 91 K N 0.308 120.727 120.400 0.030 0.000 2.103 91 K HA -0.063 4.257 4.320 0.001 0.000 0.204 91 K C 2.212 178.899 176.600 0.144 0.000 1.052 91 K CA 0.939 57.274 56.287 0.080 0.000 0.945 91 K CB -0.064 32.520 32.500 0.139 0.000 0.722 91 K HN 0.147 nan 8.250 nan 0.000 0.443 92 L N 1.197 122.483 121.223 0.105 0.000 2.046 92 L HA -0.199 4.142 4.340 0.001 0.000 0.208 92 L C 2.609 179.526 176.870 0.079 0.000 1.077 92 L CA 1.337 56.241 54.840 0.107 0.000 0.747 92 L CB -0.273 41.823 42.059 0.063 0.000 0.896 92 L HN 0.162 nan 8.230 nan 0.000 0.432 93 K N 0.292 120.711 120.400 0.031 0.000 2.103 93 K HA -0.192 4.128 4.320 0.001 0.000 0.204 93 K C 2.229 178.803 176.600 -0.042 0.000 1.052 93 K CA 1.068 57.356 56.287 0.001 0.000 0.945 93 K CB 0.084 32.579 32.500 -0.008 0.000 0.722 93 K HN 0.052 nan 8.250 nan 0.000 0.443 94 K N -0.382 119.953 120.400 -0.107 0.000 2.147 94 K HA -0.151 4.169 4.320 0.001 0.000 0.205 94 K C 0.874 177.263 176.600 -0.351 0.000 1.049 94 K CA 1.355 57.479 56.287 -0.272 0.000 0.936 94 K CB 0.054 32.294 32.500 -0.433 0.000 0.722 94 K HN 0.214 nan 8.250 nan 0.000 0.446 95 Y N -0.251 120.044 120.300 -0.009 0.000 2.468 95 Y HA 0.232 4.783 4.550 0.001 0.000 0.268 95 Y C 0.854 176.749 175.900 -0.009 0.000 1.177 95 Y CA 0.184 58.277 58.100 -0.012 0.000 1.265 95 Y CB 0.737 39.187 38.460 -0.017 0.000 1.103 95 Y HN 0.195 nan 8.280 nan 0.000 0.522 96 G N 1.260 110.113 108.800 0.088 0.000 2.333 96 G HA2 -0.303 3.657 3.960 0.001 0.000 0.296 96 G HA3 -0.303 3.657 3.960 0.001 0.000 0.296 96 G C 0.383 175.322 174.900 0.065 0.000 1.059 96 G CA 0.698 45.833 45.100 0.058 0.000 1.050 96 G HN 0.475 nan 8.290 nan 0.000 0.508 97 M N -0.190 119.452 119.600 0.070 0.000 2.279 97 M HA 0.122 4.602 4.480 0.001 0.000 0.306 97 M C 1.453 177.777 176.300 0.040 0.000 0.965 97 M CA -0.256 55.077 55.300 0.055 0.000 1.038 97 M CB 0.099 32.737 32.600 0.064 0.000 1.636 97 M HN 0.538 nan 8.290 nan 0.000 0.574 98 N N 0.000 118.722 118.700 0.037 0.000 1.763 98 N HA 0.000 4.741 4.740 0.001 0.000 0.220 98 N CA 0.000 53.067 53.050 0.028 0.000 0.885 98 N CB 0.000 38.501 38.487 0.023 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667