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 1ln0_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSGIYQIKNT LNNKVYVGSA KDFEKAWKRH FKDLEKGCHS SIKLQRSFNK DATA SEQUENCE HGNVFECSIL EEIPYEKDLI IERENFWIKE LNSKINGYNI AD 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.382 176.600 -0.363 0.000 0.988 2 K CA 0.000 56.312 56.287 0.041 0.000 0.838 2 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 3 S N -0.082 115.418 115.700 -0.333 0.000 2.648 3 S HA 0.946 5.415 4.470 -0.002 0.000 0.305 3 S C 0.404 174.774 174.600 -0.383 0.000 1.094 3 S CA -0.074 57.788 58.200 -0.564 0.000 0.983 3 S CB 2.318 65.434 63.200 -0.140 0.000 1.101 3 S HN 0.774 nan 8.310 nan 0.000 0.514 4 G N 0.408 109.030 108.800 -0.296 0.000 2.302 4 G HA2 0.209 4.168 3.960 -0.002 0.000 0.264 4 G HA3 0.209 4.168 3.960 -0.002 0.000 0.264 4 G C -1.793 173.300 174.900 0.321 0.000 1.335 4 G CA -0.625 44.578 45.100 0.172 0.000 0.982 4 G HN 0.754 nan 8.290 nan 0.000 0.473 5 I N 1.458 122.258 120.570 0.382 0.000 2.437 5 I HA 0.658 4.827 4.170 -0.002 0.000 0.298 5 I C 0.191 176.490 176.117 0.304 0.000 0.984 5 I CA -0.836 60.600 61.300 0.227 0.000 1.214 5 I CB 0.479 38.527 38.000 0.080 0.000 1.365 5 I HN 0.760 nan 8.210 nan 0.000 0.469 6 Y N 3.053 123.501 120.300 0.246 0.000 2.705 6 Y HA 0.766 5.314 4.550 -0.002 0.000 0.332 6 Y C -0.916 175.052 175.900 0.114 0.000 1.157 6 Y CA -1.300 56.928 58.100 0.213 0.000 1.091 6 Y CB 1.190 40.012 38.460 0.603 0.000 1.301 6 Y HN 0.611 nan 8.280 nan 0.000 0.488 7 Q N 1.092 121.116 119.800 0.372 0.000 2.379 7 Q HA 0.700 5.039 4.340 -0.002 0.000 0.278 7 Q C -1.983 174.205 176.000 0.314 0.000 1.068 7 Q CA -0.914 55.033 55.803 0.240 0.000 0.816 7 Q CB 3.001 31.770 28.738 0.052 0.000 1.387 7 Q HN 0.811 nan 8.270 nan 0.000 0.413 8 I N 2.244 123.037 120.570 0.372 0.000 2.354 8 I HA 0.395 4.564 4.170 -0.002 0.000 0.286 8 I C -0.588 175.746 176.117 0.361 0.000 1.007 8 I CA -0.647 60.837 61.300 0.306 0.000 1.167 8 I CB 1.555 39.718 38.000 0.272 0.000 1.320 8 I HN 0.595 nan 8.210 nan 0.000 0.458 9 K N 5.640 126.207 120.400 0.278 0.000 2.164 9 K HA 0.294 4.613 4.320 -0.002 0.000 0.258 9 K C -0.330 176.380 176.600 0.184 0.000 0.951 9 K CA -0.704 55.730 56.287 0.244 0.000 0.844 9 K CB 1.289 33.848 32.500 0.099 0.000 1.099 9 K HN 0.437 nan 8.250 nan 0.000 0.435 10 N N 2.668 121.444 118.700 0.126 0.000 2.415 10 N HA -0.016 4.723 4.740 -0.002 0.000 0.246 10 N C 0.469 175.854 175.510 -0.209 0.000 1.078 10 N CA 0.043 52.911 53.050 -0.304 0.000 0.942 10 N CB 1.291 39.702 38.487 -0.128 0.000 1.140 10 N HN 0.759 nan 8.380 nan 0.000 0.501 11 T N 1.332 115.736 114.554 -0.250 0.000 3.051 11 T HA -0.046 4.303 4.350 -0.002 0.000 0.269 11 T C 1.845 176.448 174.700 -0.162 0.000 1.127 11 T CA 0.649 62.655 62.100 -0.157 0.000 1.107 11 T CB -0.078 68.711 68.868 -0.133 0.000 0.898 11 T HN 0.465 nan 8.240 nan 0.000 0.517 12 L N 1.203 122.286 121.223 -0.232 0.000 2.179 12 L HA 0.141 4.480 4.340 -0.002 0.000 0.208 12 L C 1.953 178.731 176.870 -0.154 0.000 1.096 12 L CA 1.252 55.967 54.840 -0.208 0.000 0.779 12 L CB -0.423 41.447 42.059 -0.315 0.000 0.922 12 L HN 0.490 nan 8.230 nan 0.000 0.443 13 N N -3.671 114.945 118.700 -0.140 0.000 2.118 13 N HA -0.002 4.736 4.740 -0.002 0.000 0.226 13 N C 0.291 175.769 175.510 -0.054 0.000 1.305 13 N CA -0.215 52.785 53.050 -0.084 0.000 0.890 13 N CB 0.014 38.456 38.487 -0.075 0.000 1.118 13 N HN -0.081 nan 8.380 nan 0.000 0.511 14 N N -0.137 118.533 118.700 -0.050 0.000 2.828 14 N HA -0.178 4.561 4.740 -0.002 0.000 0.248 14 N C -0.997 174.510 175.510 -0.005 0.000 1.044 14 N CA 0.823 53.860 53.050 -0.022 0.000 0.851 14 N CB -1.003 37.470 38.487 -0.023 0.000 1.136 14 N HN 0.580 nan 8.380 nan 0.000 0.572 15 K N 0.822 121.218 120.400 -0.006 0.000 2.295 15 K HA 0.404 4.723 4.320 -0.002 0.000 0.270 15 K C 0.696 177.330 176.600 0.056 0.000 1.011 15 K CA -0.131 56.102 56.287 -0.090 0.000 0.953 15 K CB 1.370 33.697 32.500 -0.289 0.000 0.956 15 K HN 0.122 nan 8.250 nan 0.000 0.477 16 V N -0.276 119.635 119.914 -0.004 0.000 3.141 16 V HA 0.513 4.632 4.120 -0.002 0.000 0.312 16 V C -1.628 174.639 176.094 0.288 0.000 1.157 16 V CA -1.070 61.361 62.300 0.218 0.000 1.041 16 V CB 1.573 33.476 31.823 0.133 0.000 1.071 16 V HN 0.763 nan 8.190 nan 0.000 0.441 17 Y N 1.251 121.720 120.300 0.282 0.000 2.331 17 Y HA 0.785 5.333 4.550 -0.002 0.000 0.334 17 Y C -0.784 175.189 175.900 0.121 0.000 0.960 17 Y CA -0.800 57.441 58.100 0.235 0.000 1.130 17 Y CB 1.723 40.338 38.460 0.258 0.000 1.164 17 Y HN 0.676 nan 8.280 nan 0.000 0.458 18 V N 6.388 126.029 119.914 -0.455 0.000 2.481 18 V HA 0.840 4.959 4.120 -0.002 0.000 0.286 18 V C 0.373 176.034 176.094 -0.721 0.000 1.042 18 V CA 0.166 62.218 62.300 -0.413 0.000 0.928 18 V CB 1.018 32.721 31.823 -0.201 0.000 0.986 18 V HN 0.998 nan 8.190 nan 0.000 0.462 19 G N 2.602 110.920 108.800 -0.803 0.000 2.708 19 G HA2 0.741 4.700 3.960 -0.002 0.000 0.289 19 G HA3 0.741 4.700 3.960 -0.002 0.000 0.289 19 G C -0.957 173.476 174.900 -0.780 0.000 1.416 19 G CA -0.211 44.398 45.100 -0.817 0.000 0.829 19 G HN 0.897 nan 8.290 nan 0.000 0.480 20 S N -1.545 114.032 115.700 -0.205 0.000 2.568 20 S HA 0.940 5.409 4.470 -0.002 0.000 0.293 20 S C -0.401 174.436 174.600 0.395 0.000 1.089 20 S CA -0.085 58.175 58.200 0.100 0.000 0.945 20 S CB 2.060 65.283 63.200 0.039 0.000 1.077 20 S HN 2.256 nan 8.310 nan 0.000 0.485 21 A N 1.053 124.078 122.820 0.340 0.000 2.612 21 A HA 0.711 5.030 4.320 -0.002 0.000 0.293 21 A C -0.029 177.554 177.584 -0.001 0.000 1.075 21 A CA -0.913 51.228 52.037 0.174 0.000 0.680 21 A CB 1.127 20.131 19.000 0.006 0.000 1.279 21 A HN 0.797 nan 8.150 nan 0.000 0.411 22 K N -0.222 120.052 120.400 -0.209 0.000 2.314 22 K HA 0.103 4.421 4.320 -0.002 0.000 0.198 22 K C -0.611 175.808 176.600 -0.301 0.000 1.045 22 K CA 0.793 56.914 56.287 -0.275 0.000 0.988 22 K CB 0.399 32.633 32.500 -0.444 0.000 0.783 22 K HN 0.579 nan 8.250 nan 0.000 0.484 23 D N -0.584 119.610 120.400 -0.344 0.000 2.375 23 D HA 0.098 4.737 4.640 -0.002 0.000 0.241 23 D C 0.264 176.314 176.300 -0.417 0.000 1.361 23 D CA -0.536 53.264 54.000 -0.334 0.000 0.995 23 D CB 0.334 41.012 40.800 -0.203 0.000 1.312 23 D HN -0.240 nan 8.370 nan 0.000 0.576 24 F N 1.874 121.552 119.950 -0.452 0.000 2.043 24 F HA -0.188 4.338 4.527 -0.001 0.000 0.297 24 F C 2.198 177.249 175.800 -1.249 0.000 1.118 24 F CA 1.517 58.901 58.000 -1.026 0.000 1.202 24 F CB -0.456 37.875 39.000 -1.116 0.000 0.965 24 F HN 0.465 nan 8.300 nan 0.000 0.482 25 E N 0.040 119.934 120.200 -0.511 0.000 2.085 25 E HA -0.277 4.072 4.350 -0.002 0.000 0.194 25 E C 2.178 178.717 176.600 -0.102 0.000 0.994 25 E CA 1.547 57.820 56.400 -0.212 0.000 0.801 25 E CB -0.358 29.306 29.700 -0.059 0.000 0.743 25 E HN 0.408 nan 8.360 nan 0.000 0.453 26 K N 1.112 121.431 120.400 -0.135 0.000 2.026 26 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 26 K C 2.246 178.830 176.600 -0.026 0.000 1.048 26 K CA 1.267 57.515 56.287 -0.064 0.000 0.929 26 K CB -0.152 32.296 32.500 -0.087 0.000 0.713 26 K HN 0.094 nan 8.250 nan 0.000 0.439 27 A N 1.077 123.830 122.820 -0.112 0.000 1.877 27 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 27 A C 1.877 179.562 177.584 0.169 0.000 1.186 27 A CA 1.400 53.440 52.037 0.004 0.000 0.620 27 A CB -1.013 17.910 19.000 -0.130 0.000 0.822 27 A HN 0.569 nan 8.150 nan 0.000 0.443 28 W N 0.144 121.420 121.300 -0.038 0.000 2.363 28 W HA -0.094 4.565 4.660 -0.002 0.000 0.296 28 W C 2.157 178.821 176.519 0.241 0.000 1.212 28 W CA 1.422 58.807 57.345 0.066 0.000 1.260 28 W CB -0.857 28.621 29.460 0.030 0.000 1.131 28 W HN 0.395 nan 8.180 nan 0.000 0.530 29 K N 1.047 121.657 120.400 0.350 0.000 2.026 29 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 29 K C 2.252 178.982 176.600 0.216 0.000 1.048 29 K CA 1.798 58.233 56.287 0.245 0.000 0.929 29 K CB -0.490 32.092 32.500 0.136 0.000 0.713 29 K HN -0.035 nan 8.250 nan 0.000 0.439 30 R N -0.795 119.813 120.500 0.180 0.000 2.115 30 R HA -0.127 4.211 4.340 -0.002 0.000 0.230 30 R C 2.077 178.407 176.300 0.050 0.000 1.111 30 R CA 1.530 57.687 56.100 0.096 0.000 0.976 30 R CB -0.281 30.057 30.300 0.064 0.000 0.870 30 R HN 0.460 nan 8.270 nan 0.000 0.445 31 H N -1.093 118.004 119.070 0.044 0.000 2.357 31 H HA -0.106 4.449 4.556 -0.002 0.000 0.301 31 H C 1.715 176.915 175.328 -0.214 0.000 1.082 31 H CA 1.697 57.707 56.048 -0.064 0.000 1.342 31 H CB -0.020 29.740 29.762 -0.004 0.000 1.389 31 H HN 0.232 nan 8.280 nan 0.000 0.511 32 F N 1.625 121.607 119.950 0.053 0.000 2.325 32 F HA -0.102 4.423 4.527 -0.002 0.000 0.299 32 F C 2.576 178.298 175.800 -0.130 0.000 1.090 32 F CA 0.959 58.898 58.000 -0.101 0.000 1.392 32 F CB 0.037 39.020 39.000 -0.028 0.000 1.053 32 F HN 0.158 nan 8.300 nan 0.000 0.521 33 K N -0.056 120.390 120.400 0.076 0.000 2.057 33 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 33 K C 1.350 177.904 176.600 -0.077 0.000 1.050 33 K CA 1.938 58.233 56.287 0.014 0.000 0.935 33 K CB -0.462 32.049 32.500 0.019 0.000 0.715 33 K HN 0.041 nan 8.250 nan 0.000 0.439 34 D N 1.348 121.666 120.400 -0.136 0.000 2.144 34 D HA -0.098 4.541 4.640 -0.002 0.000 0.199 34 D C 2.085 178.245 176.300 -0.234 0.000 0.984 34 D CA 1.015 54.901 54.000 -0.190 0.000 0.834 34 D CB -0.134 40.493 40.800 -0.288 0.000 0.955 34 D HN 0.215 nan 8.370 nan 0.000 0.465 35 L N 0.735 121.728 121.223 -0.383 0.000 2.046 35 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 35 L C 2.316 178.867 176.870 -0.532 0.000 1.077 35 L CA 1.144 55.553 54.840 -0.718 0.000 0.747 35 L CB -0.322 40.843 42.059 -1.490 0.000 0.896 35 L HN 0.003 nan 8.230 nan 0.000 0.432 36 E N -0.037 119.989 120.200 -0.290 0.000 2.153 36 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 36 E C 1.959 178.566 176.600 0.012 0.000 0.988 36 E CA 0.997 57.400 56.400 0.005 0.000 0.811 36 E CB 0.020 29.760 29.700 0.068 0.000 0.746 36 E HN 0.305 nan 8.360 nan 0.000 0.466 37 K N -0.245 120.126 120.400 -0.048 0.000 2.444 37 K HA -0.013 4.306 4.320 -0.002 0.000 0.193 37 K C 0.753 177.332 176.600 -0.035 0.000 1.024 37 K CA 0.679 56.947 56.287 -0.031 0.000 1.077 37 K CB 0.292 32.764 32.500 -0.047 0.000 0.833 37 K HN 0.195 nan 8.250 nan 0.000 0.517 38 G N 0.393 109.162 108.800 -0.052 0.000 2.176 38 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.252 38 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.252 38 G C 0.247 175.114 174.900 -0.055 0.000 1.024 38 G CA 0.287 45.365 45.100 -0.037 0.000 0.755 38 G HN 0.395 nan 8.290 nan 0.000 0.507 39 C N 0.804 120.050 119.300 -0.089 0.000 2.849 39 C HA 0.331 4.790 4.460 -0.002 0.000 0.271 39 C C 0.855 175.763 174.990 -0.137 0.000 1.519 39 C CA -1.062 57.899 59.018 -0.095 0.000 1.783 39 C CB -0.985 26.699 27.740 -0.094 0.000 2.869 39 C HN 0.621 nan 8.230 nan 0.000 0.527 40 H N 1.419 120.348 119.070 -0.235 0.000 2.764 40 H HA 0.051 4.607 4.556 -0.001 0.000 0.341 40 H C 1.404 176.613 175.328 -0.198 0.000 1.072 40 H CA 1.280 57.153 56.048 -0.292 0.000 1.444 40 H CB 1.431 30.955 29.762 -0.398 0.000 1.458 40 H HN 0.453 nan 8.280 nan 0.000 0.572 41 S N 2.315 117.754 115.700 -0.435 0.000 2.440 41 S HA -0.143 4.326 4.470 -0.002 0.000 0.238 41 S C 1.165 175.808 174.600 0.072 0.000 1.010 41 S CA 0.698 58.808 58.200 -0.151 0.000 0.972 41 S CB -0.014 63.079 63.200 -0.179 0.000 0.774 41 S HN 0.434 nan 8.310 nan 0.000 0.501 42 S N 0.533 116.421 115.700 0.314 0.000 2.404 42 S HA 0.412 4.880 4.470 -0.002 0.000 0.309 42 S C 0.623 175.300 174.600 0.129 0.000 1.076 42 S CA -0.872 57.484 58.200 0.260 0.000 1.095 42 S CB 0.460 63.837 63.200 0.295 0.000 0.972 42 S HN 0.299 nan 8.310 nan 0.000 0.484 43 I N 6.169 126.797 120.570 0.096 0.000 2.361 43 I HA -0.040 4.129 4.170 -0.002 0.000 0.251 43 I C 2.031 178.183 176.117 0.059 0.000 1.133 43 I CA 1.648 62.982 61.300 0.056 0.000 1.413 43 I CB -0.204 37.829 38.000 0.054 0.000 1.073 43 I HN 0.687 nan 8.210 nan 0.000 0.424 44 K N -0.414 120.056 120.400 0.117 0.000 2.057 44 K HA -0.166 4.153 4.320 -0.002 0.000 0.206 44 K C 2.029 178.690 176.600 0.102 0.000 1.050 44 K CA 1.556 57.956 56.287 0.189 0.000 0.935 44 K CB -0.399 32.286 32.500 0.308 0.000 0.715 44 K HN 0.266 nan 8.250 nan 0.000 0.439 45 L N 1.538 122.724 121.223 -0.062 0.000 2.056 45 L HA -0.177 4.162 4.340 -0.002 0.000 0.207 45 L C 2.420 179.027 176.870 -0.438 0.000 1.078 45 L CA 1.711 56.247 54.840 -0.507 0.000 0.749 45 L CB -0.493 41.117 42.059 -0.748 0.000 0.901 45 L HN 0.079 nan 8.230 nan 0.000 0.433 46 Q N -0.169 119.466 119.800 -0.275 0.000 2.061 46 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 46 Q C 2.434 178.415 176.000 -0.032 0.000 0.984 46 Q CA 1.927 57.631 55.803 -0.165 0.000 0.846 46 Q CB -0.200 28.492 28.738 -0.077 0.000 0.902 46 Q HN 0.414 nan 8.270 nan 0.000 0.421 47 R N -0.804 119.690 120.500 -0.010 0.000 2.075 47 R HA -0.076 4.263 4.340 -0.002 0.000 0.232 47 R C 2.541 178.865 176.300 0.040 0.000 1.126 47 R CA 1.286 57.402 56.100 0.027 0.000 0.963 47 R CB -0.487 29.842 30.300 0.047 0.000 0.858 47 R HN 0.270 nan 8.270 nan 0.000 0.435 48 S N 0.218 115.950 115.700 0.054 0.000 2.368 48 S HA -0.174 4.295 4.470 -0.002 0.000 0.225 48 S C 1.675 176.456 174.600 0.302 0.000 1.030 48 S CA 1.168 59.488 58.200 0.200 0.000 0.999 48 S CB -0.259 62.996 63.200 0.092 0.000 0.844 48 S HN 0.369 nan 8.310 nan 0.000 0.459 49 F N 2.792 122.701 119.950 -0.068 0.000 2.134 49 F HA -0.055 4.471 4.527 -0.001 0.000 0.299 49 F C 1.968 177.775 175.800 0.011 0.000 1.097 49 F CA 1.732 59.678 58.000 -0.089 0.000 1.264 49 F CB -0.492 38.231 39.000 -0.461 0.000 1.001 49 F HN 0.233 nan 8.300 nan 0.000 0.479 50 N N 0.771 119.532 118.700 0.103 0.000 2.166 50 N HA -0.190 4.549 4.740 -0.002 0.000 0.186 50 N C 1.821 177.265 175.510 -0.110 0.000 1.019 50 N CA 1.365 54.414 53.050 -0.002 0.000 0.856 50 N CB -0.454 38.059 38.487 0.043 0.000 0.993 50 N HN 0.417 nan 8.380 nan 0.000 0.426 51 K N -0.164 120.146 120.400 -0.149 0.000 2.076 51 K HA -0.038 4.281 4.320 -0.002 0.000 0.204 51 K C 1.131 177.488 176.600 -0.405 0.000 1.051 51 K CA 0.966 57.065 56.287 -0.314 0.000 0.949 51 K CB 0.117 32.336 32.500 -0.468 0.000 0.726 51 K HN 0.284 nan 8.250 nan 0.000 0.443 52 H N -0.914 118.156 119.070 0.001 0.000 2.639 52 H HA 0.194 4.749 4.556 -0.002 0.000 0.267 52 H C 1.271 176.553 175.328 -0.078 0.000 0.958 52 H CA 0.707 56.737 56.048 -0.029 0.000 1.221 52 H CB 0.822 30.564 29.762 -0.035 0.000 1.446 52 H HN 0.454 nan 8.280 nan 0.000 0.512 53 G N 1.983 110.735 108.800 -0.080 0.000 2.527 53 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.268 53 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.268 53 G C 0.381 175.243 174.900 -0.063 0.000 1.175 53 G CA 0.123 45.070 45.100 -0.256 0.000 0.962 53 G HN 0.420 nan 8.290 nan 0.000 0.560 54 N N 1.257 119.937 118.700 -0.033 0.000 3.117 54 N HA 0.229 4.968 4.740 -0.002 0.000 0.323 54 N C 1.430 176.967 175.510 0.045 0.000 1.245 54 N CA 1.105 54.191 53.050 0.059 0.000 1.191 54 N CB -0.373 38.122 38.487 0.012 0.000 1.451 54 N HN 1.425 nan 8.380 nan 0.000 0.555 55 V N -2.537 117.400 119.914 0.039 0.000 3.432 55 V HA 0.484 4.603 4.120 -0.002 0.000 0.298 55 V C 0.104 176.036 176.094 -0.270 0.000 1.464 55 V CA -0.375 61.824 62.300 -0.169 0.000 1.046 55 V CB -1.043 30.593 31.823 -0.312 0.000 0.887 55 V HN -0.068 nan 8.190 nan 0.000 0.441 56 F N 2.139 122.147 119.950 0.096 0.000 2.384 56 F HA 0.676 5.202 4.527 -0.001 0.000 0.338 56 F C 0.537 176.371 175.800 0.057 0.000 1.103 56 F CA -0.539 57.544 58.000 0.139 0.000 1.157 56 F CB 1.058 40.252 39.000 0.324 0.000 1.167 56 F HN 0.184 nan 8.300 nan 0.000 0.529 57 E N 2.473 122.769 120.200 0.161 0.000 2.234 57 E HA 0.459 4.808 4.350 -0.002 0.000 0.266 57 E C -1.739 174.809 176.600 -0.087 0.000 0.877 57 E CA -0.666 55.726 56.400 -0.013 0.000 0.758 57 E CB 1.464 31.130 29.700 -0.056 0.000 1.170 57 E HN 0.690 nan 8.360 nan 0.000 0.415 58 C N 3.125 122.223 119.300 -0.337 0.000 2.350 58 C HA 0.758 5.217 4.460 -0.002 0.000 0.348 58 C C -0.154 174.375 174.990 -0.768 0.000 1.260 58 C CA -0.289 58.277 59.018 -0.755 0.000 1.966 58 C CB 0.067 26.831 27.740 -1.626 0.000 2.380 58 C HN 0.729 nan 8.230 nan 0.000 0.535 59 S N 2.349 117.757 115.700 -0.486 0.000 2.565 59 S HA 0.677 5.146 4.470 -0.002 0.000 0.269 59 S C -1.180 173.438 174.600 0.030 0.000 1.153 59 S CA -0.729 57.354 58.200 -0.195 0.000 0.835 59 S CB 0.496 63.617 63.200 -0.131 0.000 1.122 59 S HN 0.562 nan 8.310 nan 0.000 0.462 60 I N 2.187 122.734 120.570 -0.039 0.000 2.395 60 I HA 0.234 4.402 4.170 -0.002 0.000 0.289 60 I C 0.682 176.686 176.117 -0.187 0.000 1.023 60 I CA -0.579 60.586 61.300 -0.225 0.000 1.350 60 I CB 0.828 38.536 38.000 -0.486 0.000 1.409 60 I HN 0.653 nan 8.210 nan 0.000 0.507 61 L N 4.381 125.460 121.223 -0.239 0.000 2.316 61 L HA 0.259 4.598 4.340 -0.002 0.000 0.207 61 L C 0.660 177.354 176.870 -0.295 0.000 1.070 61 L CA 0.601 55.131 54.840 -0.517 0.000 0.820 61 L CB 0.226 41.614 42.059 -1.118 0.000 0.992 61 L HN 0.621 nan 8.230 nan 0.000 0.466 62 E N 0.391 120.547 120.200 -0.073 0.000 2.343 62 E HA 0.114 4.463 4.350 -0.002 0.000 0.288 62 E C -1.227 175.515 176.600 0.237 0.000 0.907 62 E CA -0.350 56.135 56.400 0.142 0.000 0.792 62 E CB 1.639 31.532 29.700 0.321 0.000 1.275 62 E HN 0.016 nan 8.360 nan 0.000 0.402 63 E N 5.991 126.319 120.200 0.215 0.000 2.130 63 E HA 0.448 4.797 4.350 -0.002 0.000 0.284 63 E C -0.551 176.157 176.600 0.179 0.000 1.018 63 E CA -0.396 56.167 56.400 0.272 0.000 0.817 63 E CB 0.618 30.451 29.700 0.222 0.000 1.078 63 E HN 0.478 nan 8.360 nan 0.000 0.396 64 I N 1.195 121.858 120.570 0.154 0.000 2.842 64 I HA 0.505 4.674 4.170 -0.002 0.000 0.297 64 I C -2.768 173.381 176.117 0.052 0.000 1.380 64 I CA -2.807 58.544 61.300 0.086 0.000 1.018 64 I CB 2.210 40.251 38.000 0.069 0.000 1.311 64 I HN 0.295 nan 8.210 nan 0.000 0.439 65 P HA -0.072 nan 4.420 nan 0.000 0.267 65 P C -1.031 176.296 177.300 0.045 0.000 1.200 65 P CA 0.376 63.503 63.100 0.045 0.000 0.772 65 P CB 0.358 32.079 31.700 0.036 0.000 0.855 66 Y N 2.243 122.522 120.300 -0.036 0.000 2.530 66 Y HA 0.066 4.615 4.550 -0.002 0.000 0.340 66 Y C 0.692 176.582 175.900 -0.016 0.000 1.247 66 Y CA 0.297 58.376 58.100 -0.034 0.000 1.727 66 Y CB -0.276 38.149 38.460 -0.058 0.000 1.613 66 Y HN 0.272 nan 8.280 nan 0.000 0.464 67 E N 5.958 126.113 120.200 -0.074 0.000 2.102 67 E HA 0.095 4.444 4.350 -0.002 0.000 0.263 67 E C 0.776 177.308 176.600 -0.114 0.000 0.894 67 E CA -0.243 56.142 56.400 -0.026 0.000 0.746 67 E CB 1.082 30.771 29.700 -0.018 0.000 1.129 67 E HN 0.782 nan 8.360 nan 0.000 0.416 68 K N 4.085 124.458 120.400 -0.044 0.000 2.037 68 K HA -0.300 4.019 4.320 -0.002 0.000 0.229 68 K C 0.813 177.367 176.600 -0.077 0.000 1.040 68 K CA 2.655 58.912 56.287 -0.051 0.000 0.981 68 K CB -0.010 32.510 32.500 0.034 0.000 0.749 68 K HN 0.515 nan 8.250 nan 0.000 0.451 69 D N 0.428 120.804 120.400 -0.040 0.000 2.104 69 D HA -0.183 4.456 4.640 -0.002 0.000 0.194 69 D C 2.069 178.341 176.300 -0.047 0.000 0.994 69 D CA 1.370 55.350 54.000 -0.033 0.000 0.830 69 D CB -0.268 40.522 40.800 -0.018 0.000 0.959 69 D HN 0.228 nan 8.370 nan 0.000 0.452 70 L N 1.302 122.491 121.223 -0.057 0.000 2.017 70 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 70 L C 2.198 179.026 176.870 -0.071 0.000 1.073 70 L CA 1.321 56.129 54.840 -0.055 0.000 0.745 70 L CB -0.545 41.483 42.059 -0.051 0.000 0.894 70 L HN -0.047 nan 8.230 nan 0.000 0.432 71 I N -0.233 120.249 120.570 -0.146 0.000 2.163 71 I HA -0.339 3.830 4.170 -0.002 0.000 0.243 71 I C 2.654 178.714 176.117 -0.095 0.000 1.085 71 I CA 1.746 62.930 61.300 -0.194 0.000 1.347 71 I CB -0.985 36.718 38.000 -0.496 0.000 1.044 71 I HN 0.316 nan 8.210 nan 0.000 0.408 72 I N 0.492 121.013 120.570 -0.081 0.000 2.163 72 I HA -0.324 3.845 4.170 -0.002 0.000 0.243 72 I C 2.652 178.771 176.117 0.004 0.000 1.085 72 I CA 1.555 62.837 61.300 -0.029 0.000 1.347 72 I CB -0.376 37.612 38.000 -0.020 0.000 1.044 72 I HN 0.347 nan 8.210 nan 0.000 0.408 73 E N 1.008 121.209 120.200 0.001 0.000 2.051 73 E HA -0.248 4.101 4.350 -0.002 0.000 0.192 73 E C 2.304 178.944 176.600 0.067 0.000 0.991 73 E CA 1.139 57.551 56.400 0.021 0.000 0.799 73 E CB 0.110 29.808 29.700 -0.004 0.000 0.748 73 E HN 0.283 nan 8.360 nan 0.000 0.449 74 R N 0.588 121.132 120.500 0.075 0.000 2.148 74 R HA -0.042 4.297 4.340 -0.002 0.000 0.223 74 R C 2.120 178.601 176.300 0.301 0.000 1.088 74 R CA 0.943 57.150 56.100 0.177 0.000 0.985 74 R CB -0.580 29.824 30.300 0.174 0.000 0.880 74 R HN 0.416 nan 8.270 nan 0.000 0.451 75 E N 0.897 121.198 120.200 0.169 0.000 2.031 75 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 75 E C 1.450 178.125 176.600 0.125 0.000 0.994 75 E CA 1.034 57.514 56.400 0.132 0.000 0.800 75 E CB 0.099 29.817 29.700 0.030 0.000 0.752 75 E HN 0.239 nan 8.360 nan 0.000 0.447 76 N N 0.109 118.859 118.700 0.083 0.000 2.188 76 N HA -0.163 4.576 4.740 -0.002 0.000 0.184 76 N C 1.675 177.204 175.510 0.032 0.000 1.018 76 N CA 0.834 53.910 53.050 0.044 0.000 0.858 76 N CB -0.437 38.067 38.487 0.029 0.000 0.989 76 N HN 0.191 nan 8.380 nan 0.000 0.426 77 F N 0.330 120.240 119.950 -0.067 0.000 2.095 77 F HA -0.175 4.351 4.527 -0.002 0.000 0.298 77 F C 1.953 177.620 175.800 -0.221 0.000 1.104 77 F CA 1.516 59.401 58.000 -0.191 0.000 1.232 77 F CB -0.552 38.258 39.000 -0.315 0.000 0.987 77 F HN 0.007 nan 8.300 nan 0.000 0.475 78 W N 0.474 121.734 121.300 -0.068 0.000 2.388 78 W HA -0.068 4.591 4.660 -0.002 0.000 0.294 78 W C 2.411 178.813 176.519 -0.195 0.000 1.212 78 W CA 1.063 58.313 57.345 -0.158 0.000 1.271 78 W CB -0.408 29.069 29.460 0.028 0.000 1.126 78 W HN 0.006 nan 8.180 nan 0.000 0.535 79 I N 0.518 121.124 120.570 0.060 0.000 2.163 79 I HA -0.352 3.817 4.170 -0.002 0.000 0.243 79 I C 2.508 178.577 176.117 -0.079 0.000 1.085 79 I CA 1.574 62.864 61.300 -0.017 0.000 1.347 79 I CB -0.524 37.456 38.000 -0.033 0.000 1.044 79 I HN -0.047 nan 8.210 nan 0.000 0.408 80 K N 0.825 121.135 120.400 -0.151 0.000 2.062 80 K HA -0.245 4.074 4.320 -0.002 0.000 0.205 80 K C 2.074 178.528 176.600 -0.243 0.000 1.051 80 K CA 1.551 57.727 56.287 -0.184 0.000 0.941 80 K CB 0.027 32.407 32.500 -0.201 0.000 0.719 80 K HN 0.079 nan 8.250 nan 0.000 0.440 81 E N 0.822 120.776 120.200 -0.410 0.000 2.110 81 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 81 E C 1.463 177.979 176.600 -0.140 0.000 0.988 81 E CA 1.283 57.438 56.400 -0.408 0.000 0.804 81 E CB -0.003 29.237 29.700 -0.766 0.000 0.745 81 E HN 0.391 nan 8.360 nan 0.000 0.458 82 L N 0.128 121.323 121.223 -0.047 0.000 2.607 82 L HA 0.218 4.557 4.340 -0.002 0.000 0.228 82 L C 0.706 177.556 176.870 -0.034 0.000 1.123 82 L CA 0.191 55.035 54.840 0.008 0.000 0.890 82 L CB -0.450 41.653 42.059 0.074 0.000 1.103 82 L HN 0.262 nan 8.230 nan 0.000 0.468 83 N N 1.014 119.678 118.700 -0.061 0.000 2.727 83 N HA -0.229 4.510 4.740 -0.002 0.000 0.249 83 N C 1.076 176.549 175.510 -0.063 0.000 1.048 83 N CA 0.365 53.377 53.050 -0.062 0.000 0.714 83 N CB -0.161 38.292 38.487 -0.057 0.000 0.959 83 N HN 0.461 nan 8.380 nan 0.000 0.544 84 S N -1.415 114.250 115.700 -0.058 0.000 2.607 84 S HA 0.020 4.489 4.470 -0.002 0.000 0.224 84 S C 1.381 175.947 174.600 -0.058 0.000 0.969 84 S CA 0.459 58.618 58.200 -0.068 0.000 0.927 84 S CB 0.365 63.534 63.200 -0.052 0.000 0.772 84 S HN 0.416 nan 8.310 nan 0.000 0.533 85 K N 0.605 120.979 120.400 -0.043 0.000 2.190 85 K HA 0.361 4.680 4.320 -0.002 0.000 0.202 85 K C 1.789 178.378 176.600 -0.018 0.000 1.045 85 K CA 0.768 57.044 56.287 -0.018 0.000 0.976 85 K CB -0.105 32.388 32.500 -0.013 0.000 0.849 85 K HN 0.335 nan 8.250 nan 0.000 0.468 86 I N 0.816 121.367 120.570 -0.030 0.000 2.277 86 I HA -0.156 4.013 4.170 -0.002 0.000 0.243 86 I C 1.068 177.160 176.117 -0.042 0.000 1.094 86 I CA 0.895 62.179 61.300 -0.026 0.000 1.393 86 I CB 0.063 38.047 38.000 -0.026 0.000 1.078 86 I HN 0.064 nan 8.210 nan 0.000 0.417 87 N N 0.753 119.412 118.700 -0.068 0.000 2.610 87 N HA 0.305 5.044 4.740 -0.002 0.000 0.309 87 N C -0.372 175.029 175.510 -0.181 0.000 1.536 87 N CA -0.040 52.952 53.050 -0.096 0.000 0.954 87 N CB 0.436 38.879 38.487 -0.072 0.000 1.310 87 N HN 0.299 nan 8.380 nan 0.000 0.502 88 G N -1.145 107.520 108.800 -0.226 0.000 2.782 88 G HA2 0.248 4.207 3.960 -0.002 0.000 0.304 88 G HA3 0.248 4.207 3.960 -0.002 0.000 0.304 88 G C -0.654 174.003 174.900 -0.404 0.000 1.315 88 G CA -0.480 44.376 45.100 -0.407 0.000 0.791 88 G HN 0.199 nan 8.290 nan 0.000 0.519 89 Y N -0.032 120.363 120.300 0.159 0.000 2.458 89 Y HA 0.275 4.824 4.550 -0.002 0.000 0.256 89 Y C 1.109 177.172 175.900 0.272 0.000 1.159 89 Y CA -0.596 57.630 58.100 0.210 0.000 1.261 89 Y CB 0.290 38.893 38.460 0.238 0.000 1.119 89 Y HN 0.221 nan 8.280 nan 0.000 0.524 90 N N 0.963 119.804 118.700 0.235 0.000 2.482 90 N HA 0.201 4.940 4.740 -0.002 0.000 0.260 90 N C -0.607 174.988 175.510 0.141 0.000 1.236 90 N CA -0.258 52.883 53.050 0.152 0.000 0.938 90 N CB 0.770 39.237 38.487 -0.033 0.000 1.128 90 N HN 0.055 nan 8.380 nan 0.000 0.448 91 I N 1.744 122.401 120.570 0.145 0.000 2.598 91 I HA 0.067 4.236 4.170 -0.002 0.000 0.284 91 I C 0.782 176.938 176.117 0.064 0.000 1.140 91 I CA -0.332 61.034 61.300 0.111 0.000 1.420 91 I CB 0.254 38.320 38.000 0.111 0.000 1.387 91 I HN 0.514 nan 8.210 nan 0.000 0.553 92 A N 6.612 129.465 122.820 0.054 0.000 2.407 92 A HA 0.159 4.478 4.320 -0.002 0.000 0.248 92 A C 0.204 177.805 177.584 0.028 0.000 1.082 92 A CA -0.566 51.491 52.037 0.033 0.000 0.785 92 A CB 0.122 19.139 19.000 0.029 0.000 1.020 92 A HN 0.738 nan 8.150 nan 0.000 0.489 93 D N 0.000 120.411 120.400 0.018 0.000 6.856 93 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 93 D CA 0.000 54.010 54.000 0.016 0.000 0.868 93 D CB 0.000 40.805 40.800 0.009 0.000 0.688 93 D HN 0.000 nan 8.370 nan 0.000 0.683