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 3lnz_1_A DATA FIRST_RESID 25 DATA SEQUENCE ETLVRPKPLL LKLLKSVGAQ KDTYTMKEVL FYLGQYIMTK RLYDEKQQHI DATA SEQUENCE VYCSNDLLGD LFGVPSFSVK EHRKIYTMIY RNLVV 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.626 176.600 0.044 0.000 1.382 25 E CA 0.000 56.424 56.400 0.040 0.000 0.976 25 E CB 0.000 29.730 29.700 0.050 0.000 0.812 26 T N 1.362 115.943 114.554 0.044 0.000 2.932 26 T HA 0.244 4.592 4.350 -0.002 0.000 0.312 26 T C 0.300 175.037 174.700 0.063 0.000 1.071 26 T CA 0.182 62.309 62.100 0.045 0.000 1.128 26 T CB 0.035 68.928 68.868 0.042 0.000 0.984 26 T HN 0.117 nan 8.240 nan 0.000 0.549 27 L N 4.230 125.485 121.223 0.054 0.000 2.289 27 L HA 0.559 4.898 4.340 -0.002 0.000 0.285 27 L C 0.347 177.261 176.870 0.075 0.000 1.049 27 L CA -0.879 53.999 54.840 0.062 0.000 0.804 27 L CB 1.251 43.325 42.059 0.024 0.000 1.195 27 L HN 0.411 nan 8.230 nan 0.000 0.428 28 V N 1.452 121.433 119.914 0.113 0.000 2.850 28 V HA 0.594 4.712 4.120 -0.002 0.000 0.315 28 V C -0.284 175.886 176.094 0.127 0.000 1.064 28 V CA -0.909 61.466 62.300 0.125 0.000 0.979 28 V CB 1.784 33.703 31.823 0.160 0.000 1.039 28 V HN 0.835 nan 8.190 nan 0.000 0.452 29 R N 3.075 123.639 120.500 0.107 0.000 2.310 29 R HA 0.508 4.847 4.340 -0.002 0.000 0.316 29 R C -2.792 173.567 176.300 0.099 0.000 1.004 29 R CA -2.041 54.116 56.100 0.095 0.000 0.900 29 R CB 1.649 31.983 30.300 0.057 0.000 1.152 29 R HN 0.610 nan 8.270 nan 0.000 0.513 30 P HA -0.030 nan 4.420 nan 0.000 0.265 30 P C -0.711 176.618 177.300 0.048 0.000 1.193 30 P CA 0.166 63.310 63.100 0.074 0.000 0.765 30 P CB 0.642 32.379 31.700 0.061 0.000 0.823 31 K N 4.957 125.376 120.400 0.033 0.000 2.187 31 K HA 0.062 4.380 4.320 -0.002 0.000 0.247 31 K C -1.496 175.105 176.600 0.002 0.000 1.019 31 K CA -1.115 55.185 56.287 0.021 0.000 0.893 31 K CB -0.491 32.024 32.500 0.025 0.000 1.025 31 K HN 0.288 nan 8.250 nan 0.000 0.500 32 P HA -0.146 nan 4.420 nan 0.000 0.215 32 P C 1.079 178.359 177.300 -0.032 0.000 1.153 32 P CA 1.320 64.413 63.100 -0.011 0.000 0.853 32 P CB 0.146 31.842 31.700 -0.006 0.000 0.788 33 L N -1.660 119.539 121.223 -0.040 0.000 2.056 33 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 33 L C 2.359 179.158 176.870 -0.119 0.000 1.078 33 L CA 1.029 55.827 54.840 -0.070 0.000 0.749 33 L CB -0.934 41.087 42.059 -0.063 0.000 0.901 33 L HN -0.000 nan 8.230 nan 0.000 0.433 34 L N -0.675 120.482 121.223 -0.110 0.000 2.156 34 L HA -0.130 4.208 4.340 -0.002 0.000 0.208 34 L C 2.194 178.977 176.870 -0.144 0.000 1.095 34 L CA 1.339 56.085 54.840 -0.156 0.000 0.770 34 L CB -0.319 41.673 42.059 -0.111 0.000 0.914 34 L HN 0.073 nan 8.230 nan 0.000 0.439 35 L N 0.014 121.188 121.223 -0.082 0.000 2.017 35 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 35 L C 2.612 179.430 176.870 -0.086 0.000 1.073 35 L CA 1.988 56.794 54.840 -0.058 0.000 0.745 35 L CB -0.753 41.305 42.059 -0.001 0.000 0.894 35 L HN 0.365 nan 8.230 nan 0.000 0.432 36 K N -0.572 119.779 120.400 -0.083 0.000 2.074 36 K HA -0.247 4.072 4.320 -0.002 0.000 0.209 36 K C 2.236 178.758 176.600 -0.129 0.000 1.048 36 K CA 2.114 58.352 56.287 -0.081 0.000 0.926 36 K CB -0.374 32.086 32.500 -0.068 0.000 0.713 36 K HN 0.455 nan 8.250 nan 0.000 0.444 37 L N 0.989 122.079 121.223 -0.221 0.000 2.056 37 L HA -0.159 4.179 4.340 -0.002 0.000 0.207 37 L C 2.056 178.750 176.870 -0.293 0.000 1.078 37 L CA 1.100 55.702 54.840 -0.397 0.000 0.749 37 L CB -0.102 41.579 42.059 -0.630 0.000 0.901 37 L HN 0.222 nan 8.230 nan 0.000 0.433 38 L N -0.352 120.722 121.223 -0.249 0.000 2.072 38 L HA -0.178 4.160 4.340 -0.002 0.000 0.205 38 L C 2.611 179.331 176.870 -0.251 0.000 1.079 38 L CA 1.229 55.905 54.840 -0.272 0.000 0.752 38 L CB -0.602 41.203 42.059 -0.423 0.000 0.906 38 L HN 0.159 nan 8.230 nan 0.000 0.436 39 K N 0.258 120.556 120.400 -0.170 0.000 2.209 39 K HA -0.144 4.175 4.320 -0.002 0.000 0.204 39 K C 2.302 178.879 176.600 -0.039 0.000 1.048 39 K CA 1.616 57.843 56.287 -0.100 0.000 0.940 39 K CB -0.212 32.257 32.500 -0.052 0.000 0.729 39 K HN 0.382 nan 8.250 nan 0.000 0.451 40 S N 0.552 116.247 115.700 -0.009 0.000 2.474 40 S HA -0.062 4.406 4.470 -0.002 0.000 0.235 40 S C 1.464 176.127 174.600 0.105 0.000 0.997 40 S CA 0.867 59.105 58.200 0.063 0.000 0.949 40 S CB -0.224 63.048 63.200 0.120 0.000 0.766 40 S HN 0.133 nan 8.310 nan 0.000 0.517 41 V N -3.082 116.897 119.914 0.108 0.000 2.940 41 V HA 0.799 4.918 4.120 -0.002 0.000 0.366 41 V C 1.113 177.293 176.094 0.143 0.000 1.353 41 V CA -0.273 62.120 62.300 0.155 0.000 1.232 41 V CB -0.752 31.224 31.823 0.254 0.000 1.278 41 V HN 0.629 nan 8.190 nan 0.000 0.546 42 G N -0.074 108.750 108.800 0.041 0.000 2.157 42 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.239 42 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.239 42 G C 0.430 175.295 174.900 -0.058 0.000 0.982 42 G CA 0.143 45.266 45.100 0.039 0.000 0.650 42 G HN 1.711 nan 8.290 nan 0.000 0.527 43 A N -0.321 122.267 122.820 -0.386 0.000 2.425 43 A HA 0.690 5.009 4.320 -0.002 0.000 0.249 43 A C 0.820 178.341 177.584 -0.104 0.000 1.084 43 A CA 0.795 52.509 52.037 -0.537 0.000 0.781 43 A CB 0.393 18.720 19.000 -1.120 0.000 1.019 43 A HN 0.499 nan 8.150 nan 0.000 0.490 44 Q N 0.478 120.303 119.800 0.042 0.000 2.063 44 Q HA 0.174 4.512 4.340 -0.002 0.000 0.245 44 Q C -0.815 175.187 176.000 0.005 0.000 0.828 44 Q CA 0.110 55.931 55.803 0.029 0.000 1.089 44 Q CB 0.634 29.387 28.738 0.025 0.000 1.232 44 Q HN 0.754 nan 8.270 nan 0.000 0.445 45 K N -0.494 119.904 120.400 -0.004 0.000 2.480 45 K HA 0.302 4.620 4.320 -0.002 0.000 0.258 45 K C -0.477 176.013 176.600 -0.182 0.000 0.990 45 K CA -0.735 55.418 56.287 -0.223 0.000 0.857 45 K CB 1.472 33.644 32.500 -0.547 0.000 1.384 45 K HN -0.163 nan 8.250 nan 0.000 0.446 46 D N 0.445 120.736 120.400 -0.183 0.000 2.354 46 D HA -0.019 4.620 4.640 -0.002 0.000 0.209 46 D C 0.188 176.441 176.300 -0.078 0.000 1.015 46 D CA 0.891 54.855 54.000 -0.060 0.000 0.867 46 D CB 0.567 41.345 40.800 -0.037 0.000 0.933 46 D HN 0.644 nan 8.370 nan 0.000 0.520 47 T N -2.369 111.998 114.554 -0.312 0.000 2.916 47 T HA 0.655 5.003 4.350 -0.002 0.000 0.305 47 T C -1.148 173.250 174.700 -0.504 0.000 1.119 47 T CA -0.758 61.216 62.100 -0.211 0.000 1.008 47 T CB 2.092 70.903 68.868 -0.096 0.000 1.129 47 T HN -0.125 nan 8.240 nan 0.000 0.480 48 Y N -0.133 120.195 120.300 0.047 0.000 2.558 48 Y HA 0.517 5.066 4.550 -0.003 0.000 0.333 48 Y C 0.620 176.566 175.900 0.076 0.000 1.125 48 Y CA -0.978 57.165 58.100 0.072 0.000 1.039 48 Y CB 1.914 40.423 38.460 0.083 0.000 1.331 48 Y HN 1.071 nan 8.280 nan 0.000 0.456 49 T N -0.589 114.117 114.554 0.254 0.000 2.900 49 T HA 0.085 4.433 4.350 -0.002 0.000 0.307 49 T C 1.253 176.059 174.700 0.177 0.000 1.065 49 T CA -0.640 61.568 62.100 0.180 0.000 1.105 49 T CB 0.620 69.576 68.868 0.148 0.000 0.979 49 T HN 0.632 nan 8.240 nan 0.000 0.544 50 M N 0.969 120.646 119.600 0.127 0.000 2.108 50 M HA -0.077 4.402 4.480 -0.002 0.000 0.261 50 M C 2.195 178.514 176.300 0.030 0.000 1.066 50 M CA 1.678 57.032 55.300 0.090 0.000 1.107 50 M CB -1.155 31.507 32.600 0.103 0.000 1.356 50 M HN 0.652 nan 8.290 nan 0.000 0.406 51 K N 0.411 120.820 120.400 0.015 0.000 2.113 51 K HA -0.152 4.166 4.320 -0.002 0.000 0.208 51 K C 1.875 178.420 176.600 -0.092 0.000 1.047 51 K CA 1.269 57.490 56.287 -0.110 0.000 0.928 51 K CB -0.386 32.089 32.500 -0.041 0.000 0.716 51 K HN 0.546 nan 8.250 nan 0.000 0.446 52 E N 0.214 120.512 120.200 0.164 0.000 2.112 52 E HA -0.076 4.273 4.350 -0.002 0.000 0.190 52 E C 2.109 178.837 176.600 0.213 0.000 0.979 52 E CA 0.521 57.119 56.400 0.329 0.000 0.814 52 E CB 0.040 30.011 29.700 0.452 0.000 0.762 52 E HN -0.040 nan 8.360 nan 0.000 0.460 53 V N 1.893 121.859 119.914 0.087 0.000 2.282 53 V HA -0.285 3.834 4.120 -0.002 0.000 0.249 53 V C 2.395 178.478 176.094 -0.018 0.000 1.057 53 V CA 1.621 63.906 62.300 -0.025 0.000 1.032 53 V CB -0.458 31.346 31.823 -0.031 0.000 0.645 53 V HN 0.250 nan 8.190 nan 0.000 0.447 54 L N -1.706 119.470 121.223 -0.078 0.000 2.083 54 L HA -0.149 4.190 4.340 -0.002 0.000 0.209 54 L C 2.417 179.233 176.870 -0.090 0.000 1.083 54 L CA 1.418 56.172 54.840 -0.143 0.000 0.752 54 L CB -0.590 41.323 42.059 -0.244 0.000 0.899 54 L HN 0.225 nan 8.230 nan 0.000 0.433 55 F N -0.708 119.213 119.950 -0.049 0.000 2.065 55 F HA -0.280 4.245 4.527 -0.002 0.000 0.298 55 F C 2.395 178.115 175.800 -0.133 0.000 1.112 55 F CA 1.530 59.457 58.000 -0.122 0.000 1.212 55 F CB -1.020 37.851 39.000 -0.216 0.000 0.975 55 F HN -0.024 nan 8.300 nan 0.000 0.476 56 Y N -0.967 119.422 120.300 0.148 0.000 2.314 56 Y HA -0.109 4.440 4.550 -0.002 0.000 0.293 56 Y C 2.211 178.143 175.900 0.053 0.000 1.129 56 Y CA 0.790 58.924 58.100 0.056 0.000 1.201 56 Y CB -0.747 37.675 38.460 -0.063 0.000 0.999 56 Y HN 0.024 nan 8.280 nan 0.000 0.541 57 L N -0.348 120.967 121.223 0.153 0.000 2.109 57 L HA 0.046 4.385 4.340 -0.002 0.000 0.207 57 L C 2.310 179.275 176.870 0.157 0.000 1.086 57 L CA 2.098 56.997 54.840 0.099 0.000 0.760 57 L CB -1.142 40.916 42.059 -0.002 0.000 0.910 57 L HN 0.136 nan 8.230 nan 0.000 0.437 58 G N -1.179 107.694 108.800 0.122 0.000 2.418 58 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.217 58 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.217 58 G C 1.419 176.404 174.900 0.142 0.000 1.158 58 G CA 0.665 45.839 45.100 0.123 0.000 0.771 58 G HN 0.527 nan 8.290 nan 0.000 0.545 59 Q N -0.853 119.035 119.800 0.147 0.000 2.124 59 Q HA -0.162 4.176 4.340 -0.002 0.000 0.202 59 Q C 2.238 178.331 176.000 0.154 0.000 0.977 59 Q CA 1.397 57.275 55.803 0.125 0.000 0.850 59 Q CB -0.296 28.522 28.738 0.134 0.000 0.901 59 Q HN 0.684 nan 8.270 nan 0.000 0.429 60 Y N 1.185 121.536 120.300 0.085 0.000 2.163 60 Y HA -0.186 4.363 4.550 -0.002 0.000 0.288 60 Y C 2.007 177.946 175.900 0.066 0.000 1.136 60 Y CA 1.247 59.385 58.100 0.064 0.000 1.147 60 Y CB -0.251 38.231 38.460 0.036 0.000 0.987 60 Y HN -0.037 nan 8.280 nan 0.000 0.509 61 I N -0.111 120.561 120.570 0.170 0.000 2.208 61 I HA -0.393 3.775 4.170 -0.002 0.000 0.245 61 I C 2.407 178.578 176.117 0.090 0.000 1.097 61 I CA 1.938 63.308 61.300 0.117 0.000 1.363 61 I CB -0.344 37.790 38.000 0.223 0.000 1.051 61 I HN 0.323 nan 8.210 nan 0.000 0.413 62 M N -0.668 119.017 119.600 0.141 0.000 2.200 62 M HA -0.131 4.348 4.480 -0.002 0.000 0.265 62 M C 2.313 178.662 176.300 0.082 0.000 1.066 62 M CA 1.562 56.999 55.300 0.229 0.000 1.127 62 M CB -0.478 32.220 32.600 0.164 0.000 1.379 62 M HN 0.169 nan 8.290 nan 0.000 0.420 63 T N 0.846 115.388 114.554 -0.020 0.000 2.720 63 T HA -0.125 4.223 4.350 -0.002 0.000 0.268 63 T C 1.547 176.156 174.700 -0.151 0.000 1.037 63 T CA 1.199 63.256 62.100 -0.072 0.000 1.144 63 T CB -0.150 68.679 68.868 -0.065 0.000 0.864 63 T HN 0.375 nan 8.240 nan 0.000 0.444 64 K N 0.584 120.815 120.400 -0.281 0.000 2.417 64 K HA 0.211 4.529 4.320 -0.002 0.000 0.196 64 K C 0.499 176.967 176.600 -0.220 0.000 1.023 64 K CA -0.218 55.897 56.287 -0.286 0.000 1.122 64 K CB 0.201 32.431 32.500 -0.450 0.000 0.850 64 K HN 0.130 nan 8.250 nan 0.000 0.521 65 R N 1.547 121.925 120.500 -0.204 0.000 3.225 65 R HA -0.174 4.165 4.340 -0.002 0.000 0.245 65 R C 0.186 176.247 176.300 -0.399 0.000 0.928 65 R CA -0.015 55.843 56.100 -0.402 0.000 0.632 65 R CB -1.645 28.426 30.300 -0.380 0.000 1.038 65 R HN 0.286 nan 8.270 nan 0.000 0.461 66 L N 0.652 121.748 121.223 -0.212 0.000 2.599 66 L HA 0.040 4.378 4.340 -0.002 0.000 0.230 66 L C 0.915 177.752 176.870 -0.055 0.000 1.141 66 L CA -0.109 54.681 54.840 -0.084 0.000 0.877 66 L CB -0.386 41.666 42.059 -0.012 0.000 1.009 66 L HN 0.265 nan 8.230 nan 0.000 0.447 67 Y N -1.059 119.220 120.300 -0.035 0.000 2.336 67 Y HA 0.400 4.949 4.550 -0.002 0.000 0.331 67 Y C 0.192 176.083 175.900 -0.015 0.000 1.211 67 Y CA -2.115 55.930 58.100 -0.091 0.000 1.346 67 Y CB -0.070 38.346 38.460 -0.074 0.000 1.271 67 Y HN -0.080 nan 8.280 nan 0.000 0.538 68 D N 1.620 122.061 120.400 0.068 0.000 2.414 68 D HA -0.013 4.625 4.640 -0.002 0.000 0.242 68 D C 0.970 177.383 176.300 0.188 0.000 1.129 68 D CA 0.080 54.170 54.000 0.149 0.000 0.885 68 D CB 1.083 41.885 40.800 0.002 0.000 1.198 68 D HN 0.802 nan 8.370 nan 0.000 0.437 69 E N 2.312 122.591 120.200 0.132 0.000 2.077 69 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 69 E C 1.019 177.687 176.600 0.113 0.000 0.989 69 E CA 1.620 58.099 56.400 0.131 0.000 0.800 69 E CB 0.273 30.009 29.700 0.059 0.000 0.746 69 E HN 0.452 nan 8.360 nan 0.000 0.452 70 K N -0.805 119.639 120.400 0.074 0.000 2.313 70 K HA 0.144 4.462 4.320 -0.002 0.000 0.197 70 K C 0.227 176.851 176.600 0.039 0.000 1.061 70 K CA 0.236 56.554 56.287 0.051 0.000 0.980 70 K CB 0.604 33.128 32.500 0.039 0.000 0.888 70 K HN 0.085 nan 8.250 nan 0.000 0.502 71 Q N 1.541 121.345 119.800 0.007 0.000 2.700 71 Q HA 0.193 4.532 4.340 -0.002 0.000 0.249 71 Q C 0.009 175.926 176.000 -0.138 0.000 1.033 71 Q CA -0.159 55.617 55.803 -0.046 0.000 0.804 71 Q CB 1.556 30.235 28.738 -0.099 0.000 1.164 71 Q HN 0.138 nan 8.270 nan 0.000 0.500 72 Q N 0.059 119.851 119.800 -0.014 0.000 2.541 72 Q HA -0.150 4.189 4.340 -0.002 0.000 0.215 72 Q C 0.932 176.909 176.000 -0.038 0.000 0.977 72 Q CA 0.982 56.777 55.803 -0.012 0.000 0.934 72 Q CB 0.002 28.720 28.738 -0.034 0.000 0.988 72 Q HN 0.743 nan 8.270 nan 0.000 0.521 73 H N -1.685 117.372 119.070 -0.022 0.000 2.547 73 H HA 0.177 4.732 4.556 -0.002 0.000 0.272 73 H C 0.407 175.687 175.328 -0.079 0.000 0.989 73 H CA -0.088 55.948 56.048 -0.019 0.000 1.214 73 H CB -0.083 29.685 29.762 0.010 0.000 1.389 73 H HN 0.043 nan 8.280 nan 0.000 0.577 74 I N 2.026 122.266 120.570 -0.550 0.000 2.371 74 I HA 0.188 4.356 4.170 -0.002 0.000 0.290 74 I C -0.603 175.152 176.117 -0.603 0.000 1.028 74 I CA -0.797 60.160 61.300 -0.571 0.000 1.345 74 I CB 1.672 39.301 38.000 -0.619 0.000 1.407 74 I HN 0.028 nan 8.210 nan 0.000 0.501 75 V N 7.085 126.528 119.914 -0.785 0.000 2.495 75 V HA 0.317 4.435 4.120 -0.002 0.000 0.298 75 V C -0.778 174.841 176.094 -0.791 0.000 1.031 75 V CA -0.733 61.102 62.300 -0.775 0.000 0.871 75 V CB 1.490 32.704 31.823 -1.014 0.000 0.988 75 V HN 0.394 nan 8.190 nan 0.000 0.432 76 Y N 2.493 122.660 120.300 -0.222 0.000 2.367 76 Y HA 0.289 4.838 4.550 -0.002 0.000 0.342 76 Y C 1.035 176.894 175.900 -0.069 0.000 0.979 76 Y CA -0.451 57.570 58.100 -0.132 0.000 1.161 76 Y CB 1.178 39.576 38.460 -0.104 0.000 1.155 76 Y HN 0.672 nan 8.280 nan 0.000 0.503 77 C N -0.033 119.341 119.300 0.123 0.000 2.935 77 C HA 0.085 4.544 4.460 -0.002 0.000 0.308 77 C C 0.972 176.037 174.990 0.125 0.000 1.263 77 C CA -0.220 58.885 59.018 0.145 0.000 1.738 77 C CB -0.425 27.453 27.740 0.231 0.000 2.237 77 C HN 0.820 nan 8.230 nan 0.000 0.600 78 S N 2.479 118.250 115.700 0.119 0.000 2.642 78 S HA -0.067 4.402 4.470 -0.002 0.000 0.308 78 S C 0.920 175.553 174.600 0.056 0.000 1.255 78 S CA 0.614 58.861 58.200 0.079 0.000 1.057 78 S CB -0.391 62.843 63.200 0.058 0.000 0.785 78 S HN 0.781 nan 8.310 nan 0.000 0.500 79 N N 0.911 119.639 118.700 0.046 0.000 2.714 79 N HA -0.249 4.490 4.740 -0.002 0.000 0.250 79 N C -0.776 174.757 175.510 0.038 0.000 1.117 79 N CA 0.761 53.830 53.050 0.031 0.000 0.719 79 N CB -0.470 38.025 38.487 0.013 0.000 1.081 79 N HN 0.757 nan 8.380 nan 0.000 0.557 80 D N 0.036 120.470 120.400 0.057 0.000 2.527 80 D HA 0.150 4.789 4.640 -0.002 0.000 0.233 80 D C 1.270 177.609 176.300 0.065 0.000 1.063 80 D CA -0.582 53.464 54.000 0.076 0.000 0.880 80 D CB 1.903 42.767 40.800 0.107 0.000 1.457 80 D HN 0.091 nan 8.370 nan 0.000 0.475 81 L N 2.967 124.232 121.223 0.069 0.000 2.034 81 L HA -0.249 4.090 4.340 -0.002 0.000 0.217 81 L C 2.250 179.083 176.870 -0.061 0.000 1.077 81 L CA 1.504 56.345 54.840 0.001 0.000 0.769 81 L CB -0.243 41.806 42.059 -0.017 0.000 0.890 81 L HN 0.486 nan 8.230 nan 0.000 0.435 82 L N 0.449 121.643 121.223 -0.049 0.000 2.051 82 L HA -0.176 4.163 4.340 -0.002 0.000 0.214 82 L C 2.315 179.136 176.870 -0.083 0.000 1.076 82 L CA 2.290 57.034 54.840 -0.160 0.000 0.758 82 L CB -1.258 40.779 42.059 -0.036 0.000 0.890 82 L HN 0.349 nan 8.230 nan 0.000 0.433 83 G N -1.766 107.065 108.800 0.052 0.000 2.421 83 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 83 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 83 G C 1.190 176.143 174.900 0.088 0.000 1.143 83 G CA 0.682 45.853 45.100 0.118 0.000 0.784 83 G HN 0.432 nan 8.290 nan 0.000 0.541 84 D N 0.640 121.064 120.400 0.039 0.000 2.117 84 D HA -0.076 4.563 4.640 -0.002 0.000 0.197 84 D C 2.443 178.761 176.300 0.029 0.000 0.987 84 D CA 0.515 54.533 54.000 0.030 0.000 0.829 84 D CB -0.243 40.562 40.800 0.009 0.000 0.961 84 D HN 0.217 nan 8.370 nan 0.000 0.460 85 L N -0.407 120.804 121.223 -0.019 0.000 2.005 85 L HA -0.043 4.295 4.340 -0.002 0.000 0.207 85 L C 2.401 179.374 176.870 0.172 0.000 1.072 85 L CA 1.318 56.150 54.840 -0.014 0.000 0.744 85 L CB -0.617 41.319 42.059 -0.206 0.000 0.895 85 L HN 0.042 nan 8.230 nan 0.000 0.433 86 F N -0.845 119.103 119.950 -0.003 0.000 2.367 86 F HA 0.046 4.572 4.527 -0.002 0.000 0.298 86 F C 1.737 177.544 175.800 0.013 0.000 1.094 86 F CA 0.335 58.327 58.000 -0.013 0.000 1.409 86 F CB -0.128 38.867 39.000 -0.009 0.000 1.064 86 F HN 0.315 nan 8.300 nan 0.000 0.528 87 G N 1.361 110.298 108.800 0.228 0.000 2.160 87 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.244 87 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.244 87 G C -0.320 174.665 174.900 0.141 0.000 1.022 87 G CA 0.228 45.413 45.100 0.142 0.000 0.741 87 G HN 0.477 nan 8.290 nan 0.000 0.508 88 V N -4.356 115.677 119.914 0.198 0.000 3.078 88 V HA 0.895 5.013 4.120 -0.002 0.000 0.311 88 V C -1.500 174.709 176.094 0.192 0.000 1.138 88 V CA -1.374 61.038 62.300 0.186 0.000 1.007 88 V CB 1.892 33.844 31.823 0.216 0.000 1.045 88 V HN -0.044 nan 8.190 nan 0.000 0.432 89 P HA 0.142 nan 4.420 nan 0.000 0.224 89 P C 0.370 177.757 177.300 0.146 0.000 1.157 89 P CA 1.326 64.508 63.100 0.137 0.000 0.799 89 P CB 0.149 31.914 31.700 0.108 0.000 0.809 90 S N -1.195 114.586 115.700 0.135 0.000 2.565 90 S HA 0.704 5.173 4.470 -0.002 0.000 0.269 90 S C -1.178 173.483 174.600 0.102 0.000 1.153 90 S CA -0.913 57.293 58.200 0.010 0.000 0.835 90 S CB 1.095 64.273 63.200 -0.037 0.000 1.122 90 S HN 0.068 nan 8.310 nan 0.000 0.462 91 F N -1.220 118.729 119.950 -0.000 0.000 2.662 91 F HA 0.876 5.402 4.527 -0.002 0.000 0.312 91 F C -0.541 175.259 175.800 -0.001 0.000 1.113 91 F CA -0.945 57.062 58.000 0.011 0.000 0.951 91 F CB 1.330 40.348 39.000 0.030 0.000 1.344 91 F HN 0.684 nan 8.300 nan 0.000 0.462 92 S N 0.642 116.530 115.700 0.313 0.000 2.462 92 S HA 0.475 4.943 4.470 -0.002 0.000 0.294 92 S C 0.529 175.383 174.600 0.424 0.000 1.144 92 S CA -0.554 57.831 58.200 0.308 0.000 1.088 92 S CB 1.487 64.874 63.200 0.311 0.000 1.009 92 S HN 0.664 nan 8.310 nan 0.000 0.484 93 V N 6.354 126.504 119.914 0.393 0.000 2.594 93 V HA -0.128 3.990 4.120 -0.002 0.000 0.253 93 V C 2.180 178.443 176.094 0.283 0.000 1.069 93 V CA 1.690 64.198 62.300 0.347 0.000 1.082 93 V CB -0.500 31.486 31.823 0.273 0.000 0.680 93 V HN 0.820 nan 8.190 nan 0.000 0.469 94 K N 0.217 120.725 120.400 0.181 0.000 2.442 94 K HA -0.085 4.234 4.320 -0.002 0.000 0.198 94 K C 0.589 177.162 176.600 -0.046 0.000 1.042 94 K CA 0.602 56.897 56.287 0.014 0.000 0.958 94 K CB -0.087 32.318 32.500 -0.158 0.000 0.766 94 K HN 0.591 nan 8.250 nan 0.000 0.474 95 E N 0.951 121.200 120.200 0.082 0.000 2.028 95 E HA 0.057 4.406 4.350 -0.002 0.000 0.275 95 E C 0.160 176.836 176.600 0.127 0.000 1.171 95 E CA -0.163 56.265 56.400 0.047 0.000 1.186 95 E CB 0.124 29.855 29.700 0.051 0.000 1.256 95 E HN 0.344 nan 8.360 nan 0.000 0.474 96 H N 1.171 120.260 119.070 0.032 0.000 2.265 96 H HA -0.185 4.369 4.556 -0.003 0.000 0.295 96 H C 2.306 177.717 175.328 0.138 0.000 1.084 96 H CA 1.099 57.197 56.048 0.083 0.000 1.261 96 H CB 0.204 30.047 29.762 0.136 0.000 1.360 96 H HN 0.237 nan 8.280 nan 0.000 0.487 97 R N 1.489 122.134 120.500 0.242 0.000 2.103 97 R HA -0.189 4.150 4.340 -0.002 0.000 0.242 97 R C 2.391 178.748 176.300 0.095 0.000 1.142 97 R CA 1.944 58.150 56.100 0.177 0.000 0.960 97 R CB -0.105 30.252 30.300 0.094 0.000 0.858 97 R HN 0.246 nan 8.270 nan 0.000 0.439 98 K N 0.427 120.835 120.400 0.014 0.000 2.057 98 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 98 K C 1.996 178.452 176.600 -0.240 0.000 1.049 98 K CA 1.576 57.809 56.287 -0.089 0.000 0.931 98 K CB -0.063 32.387 32.500 -0.083 0.000 0.714 98 K HN 0.244 nan 8.250 nan 0.000 0.440 99 I N 0.334 120.742 120.570 -0.270 0.000 2.202 99 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 99 I C 2.044 177.862 176.117 -0.498 0.000 1.091 99 I CA 1.352 62.341 61.300 -0.518 0.000 1.368 99 I CB -0.687 37.044 38.000 -0.448 0.000 1.058 99 I HN 0.177 nan 8.210 nan 0.000 0.410 100 Y N 1.419 121.582 120.300 -0.228 0.000 2.256 100 Y HA -0.246 4.303 4.550 -0.001 0.000 0.288 100 Y C 2.897 178.695 175.900 -0.170 0.000 1.155 100 Y CA 1.813 59.762 58.100 -0.253 0.000 1.203 100 Y CB -0.734 37.678 38.460 -0.080 0.000 0.980 100 Y HN 0.142 nan 8.280 nan 0.000 0.530 101 T N -0.162 114.422 114.554 0.051 0.000 2.777 101 T HA -0.190 4.159 4.350 -0.002 0.000 0.266 101 T C 1.928 176.602 174.700 -0.044 0.000 1.040 101 T CA 1.418 63.565 62.100 0.079 0.000 1.141 101 T CB -0.286 68.592 68.868 0.018 0.000 0.868 101 T HN 0.289 nan 8.240 nan 0.000 0.444 102 M N 0.343 119.783 119.600 -0.266 0.000 2.117 102 M HA -0.020 4.459 4.480 -0.002 0.000 0.262 102 M C 2.170 178.377 176.300 -0.156 0.000 1.065 102 M CA 1.572 56.634 55.300 -0.397 0.000 1.114 102 M CB -0.478 31.426 32.600 -1.159 0.000 1.361 102 M HN 0.234 nan 8.290 nan 0.000 0.408 103 I N -1.194 119.256 120.570 -0.200 0.000 2.142 103 I HA -0.313 3.856 4.170 -0.002 0.000 0.240 103 I C 2.078 178.158 176.117 -0.061 0.000 1.078 103 I CA 1.721 62.971 61.300 -0.083 0.000 1.343 103 I CB -0.669 37.162 38.000 -0.281 0.000 1.046 103 I HN 0.247 nan 8.210 nan 0.000 0.405 104 Y N 0.489 120.815 120.300 0.045 0.000 2.333 104 Y HA -0.221 4.328 4.550 -0.002 0.000 0.290 104 Y C 2.727 178.648 175.900 0.035 0.000 1.144 104 Y CA 0.939 59.067 58.100 0.048 0.000 1.228 104 Y CB -0.324 38.163 38.460 0.045 0.000 0.985 104 Y HN 0.103 nan 8.280 nan 0.000 0.542 105 R N 0.742 121.339 120.500 0.162 0.000 2.189 105 R HA -0.104 4.235 4.340 -0.002 0.000 0.223 105 R C 0.720 177.078 176.300 0.096 0.000 1.092 105 R CA 1.033 57.197 56.100 0.108 0.000 0.989 105 R CB -0.108 30.233 30.300 0.069 0.000 0.876 105 R HN 0.313 nan 8.270 nan 0.000 0.457 106 N N 0.216 118.976 118.700 0.100 0.000 2.279 106 N HA 0.141 4.880 4.740 -0.002 0.000 0.226 106 N C -0.845 174.706 175.510 0.069 0.000 1.126 106 N CA 0.185 53.281 53.050 0.076 0.000 0.846 106 N CB 0.721 39.254 38.487 0.076 0.000 1.050 106 N HN 0.133 nan 8.380 nan 0.000 0.502 107 L N 0.244 121.527 121.223 0.100 0.000 2.434 107 L HA 0.462 4.801 4.340 -0.002 0.000 0.260 107 L C -0.621 176.316 176.870 0.111 0.000 0.983 107 L CA -0.894 54.014 54.840 0.113 0.000 0.820 107 L CB 2.920 45.075 42.059 0.161 0.000 1.361 107 L HN -0.325 nan 8.230 nan 0.000 0.410 108 V N 3.143 123.111 119.914 0.090 0.000 2.318 108 V HA 0.245 4.364 4.120 -0.002 0.000 0.271 108 V C 0.405 176.548 176.094 0.082 0.000 1.030 108 V CA -0.597 61.746 62.300 0.072 0.000 0.844 108 V CB 1.404 33.256 31.823 0.049 0.000 1.015 108 V HN 0.515 nan 8.190 nan 0.000 0.460 109 V N 0.000 119.963 119.914 0.082 0.000 2.409 109 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 109 V CA 0.000 62.348 62.300 0.081 0.000 1.235 109 V CB 0.000 31.856 31.823 0.055 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556