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 3iz6_1_V DATA FIRST_RESID 9 DATA SEQUENCE PPPSSKPAKS GGGKQKKKKW SKGKQKEKVN NSVLFDKATY DKLLSEVPKY DATA SEQUENCE KQITPSVLSE RLRINGSLAR QAIKDLESRG AIRVVSVHSS QLIYTRATNA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.294 177.300 -0.011 0.000 1.155 9 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 9 P CB 0.000 nan 31.700 nan 0.000 0.726 10 P HA 0.808 nan 4.420 nan 0.000 0.271 10 P C -0.624 176.669 177.300 -0.012 0.000 1.238 10 P CA 1.069 64.163 63.100 -0.011 0.000 0.794 10 P CB -0.208 nan 31.700 nan 0.000 0.959 11 P HA 0.698 nan 4.420 nan 0.000 0.268 11 P C 0.583 177.876 177.300 -0.012 0.000 1.272 11 P CA 1.634 64.728 63.100 -0.011 0.000 0.773 11 P CB 0.284 nan 31.700 nan 0.000 1.799 12 S N -3.289 112.405 115.700 -0.010 0.000 3.359 12 S HA 0.696 5.166 4.470 -0.000 0.000 0.323 12 S C 1.614 176.209 174.600 -0.008 0.000 1.143 12 S CA 1.009 59.203 58.200 -0.010 0.000 0.989 12 S CB -0.276 nan 63.200 nan 0.000 1.375 12 S HN 0.728 nan 8.310 nan 0.000 0.728 13 S N -0.812 114.884 115.700 -0.007 0.000 2.269 13 S HA 0.660 5.130 4.470 -0.000 0.000 0.167 13 S C 0.860 175.458 174.600 -0.004 0.000 1.319 13 S CA 2.308 60.505 58.200 -0.006 0.000 2.086 13 S CB -0.728 nan 63.200 nan 0.000 0.582 13 S HN 2.175 nan 8.310 nan 0.000 0.360 14 K N -2.042 118.356 120.400 -0.003 0.000 3.040 14 K HA 0.707 5.027 4.320 -0.000 0.000 0.300 14 K C -3.038 173.561 176.600 -0.002 0.000 1.092 14 K CA -0.114 56.172 56.287 -0.003 0.000 0.831 14 K CB -0.116 nan 32.500 nan 0.000 1.469 14 K HN 1.038 nan 8.250 nan 0.000 0.365 15 P HA 0.995 nan 4.420 nan 0.000 0.292 15 P C -0.830 176.470 177.300 -0.000 0.000 1.304 15 P CA 0.271 63.371 63.100 -0.000 0.000 0.848 15 P CB 1.909 nan 31.700 nan 0.000 1.260 16 A N -0.839 121.981 122.820 0.000 0.000 2.515 16 A HA 0.799 5.119 4.320 -0.000 0.000 0.296 16 A C 0.193 177.778 177.584 0.001 0.000 1.094 16 A CA -0.032 52.006 52.037 0.000 0.000 0.718 16 A CB 0.643 nan 19.000 nan 0.000 1.307 16 A HN 0.837 nan 8.150 nan 0.000 0.408 17 K N -0.003 120.398 120.400 0.001 0.000 2.412 17 K HA 0.650 4.970 4.320 -0.000 0.000 0.284 17 K C 0.680 177.281 176.600 0.001 0.000 1.046 17 K CA 1.289 57.577 56.287 0.001 0.000 0.999 17 K CB -0.536 nan 32.500 nan 0.000 0.941 17 K HN 2.644 nan 8.250 nan 0.000 0.474 18 S N -0.297 115.404 115.700 0.001 0.000 7.416 18 S HA 0.436 4.906 4.470 -0.000 0.000 0.036 18 S C 0.880 175.481 174.600 0.002 0.000 1.541 18 S CA 0.823 59.024 58.200 0.002 0.000 0.929 18 S CB -0.998 nan 63.200 nan 0.000 0.769 18 S HN 2.216 nan 8.310 nan 0.000 0.539 19 G N -0.492 108.309 108.800 0.002 0.000 2.411 19 G HA2 0.773 4.733 3.960 -0.000 0.000 0.295 19 G HA3 0.773 4.733 3.960 -0.000 0.000 0.295 19 G C -0.477 174.424 174.900 0.002 0.000 1.542 19 G CA 0.643 45.744 45.100 0.002 0.000 0.814 19 G HN 2.105 nan 8.290 nan 0.000 0.557 20 G N -1.339 107.462 108.800 0.002 0.000 2.702 20 G HA2 0.770 4.730 3.960 -0.000 0.000 0.296 20 G HA3 0.770 4.730 3.960 -0.000 0.000 0.296 20 G C -0.368 174.533 174.900 0.001 0.000 1.463 20 G CA 0.436 45.537 45.100 0.001 0.000 0.890 20 G HN 1.443 nan 8.290 nan 0.000 0.534 21 G N -1.181 107.619 108.800 -0.000 0.000 2.420 21 G HA2 0.791 4.751 3.960 -0.000 0.000 0.331 21 G HA3 0.791 4.751 3.960 -0.000 0.000 0.331 21 G C 0.069 174.968 174.900 -0.002 0.000 1.168 21 G CA 0.830 45.929 45.100 -0.001 0.000 0.936 21 G HN 1.182 nan 8.290 nan 0.000 0.479 22 K N -0.765 119.633 120.400 -0.003 0.000 2.678 22 K HA 0.816 5.136 4.320 -0.000 0.000 0.240 22 K C 0.943 177.538 176.600 -0.009 0.000 1.508 22 K CA 2.032 58.317 56.287 -0.004 0.000 0.824 22 K CB -1.222 nan 32.500 nan 0.000 1.893 22 K HN 2.432 nan 8.250 nan 0.000 0.366 23 Q N 0.414 120.207 119.800 -0.012 0.000 2.422 23 Q HA 0.109 4.449 4.340 -0.000 0.000 0.313 23 Q C -0.164 175.819 176.000 -0.028 0.000 1.308 23 Q CA 1.465 57.256 55.803 -0.019 0.000 0.841 23 Q CB -2.801 nan 28.738 nan 0.000 0.948 23 Q HN 0.995 nan 8.270 nan 0.000 0.307 24 K N -0.520 119.857 120.400 -0.038 0.000 4.163 24 K HA 0.197 4.517 4.320 -0.000 0.000 0.540 24 K C 0.002 176.560 176.600 -0.070 0.000 1.211 24 K CA 0.108 56.359 56.287 -0.060 0.000 0.976 24 K CB 0.273 32.743 32.500 -0.051 0.000 1.153 24 K HN 0.556 nan 8.250 nan 0.000 0.466 25 K N 1.298 121.616 120.400 -0.136 0.000 2.765 25 K HA 0.191 4.511 4.320 -0.000 0.000 0.168 25 K C -0.728 175.585 176.600 -0.478 0.000 1.849 25 K CA -0.243 55.932 56.287 -0.187 0.000 1.350 25 K CB 0.931 33.348 32.500 -0.138 0.000 2.021 25 K HN 0.566 nan 8.250 nan 0.000 0.603 26 K N -0.510 119.558 120.400 -0.553 0.000 10.297 26 K HA -0.051 4.269 4.320 -0.000 0.000 1.149 26 K C -0.551 175.583 176.600 -0.776 0.000 0.897 26 K CA -0.100 55.803 56.287 -0.640 0.000 0.751 26 K CB -0.431 31.649 32.500 -0.700 0.000 1.424 26 K HN -0.112 nan 8.250 nan 0.000 0.570 27 K N -0.084 120.011 120.400 -0.507 0.000 2.019 27 K HA 0.149 4.469 4.320 -0.000 0.000 0.209 27 K C -0.414 176.067 176.600 -0.198 0.000 1.032 27 K CA 1.376 57.488 56.287 -0.292 0.000 0.947 27 K CB 0.121 32.573 32.500 -0.080 0.000 0.757 27 K HN 0.531 nan 8.250 nan 0.000 0.444 28 W N -0.876 120.421 121.300 -0.006 0.000 3.579 28 W HA -0.182 4.478 4.660 -0.000 0.000 0.320 28 W C -1.073 175.443 176.519 -0.006 0.000 0.194 28 W CA -0.117 57.225 57.345 -0.005 0.000 0.468 28 W CB -0.771 28.686 29.460 -0.004 0.000 1.346 28 W HN 0.354 nan 8.180 nan 0.000 0.444 29 S N 1.210 117.048 115.700 0.230 0.000 4.037 29 S HA 0.367 4.837 4.470 -0.000 0.000 0.101 29 S C -1.217 173.397 174.600 0.024 0.000 0.841 29 S CA -0.822 57.458 58.200 0.133 0.000 0.808 29 S CB -0.072 63.166 63.200 0.063 0.000 1.083 29 S HN 0.639 nan 8.310 nan 0.000 0.696 30 K N 0.348 120.765 120.400 0.028 0.000 2.688 30 K HA 0.504 4.824 4.320 -0.000 0.000 0.270 30 K C 0.104 176.714 176.600 0.015 0.000 1.013 30 K CA 0.128 56.422 56.287 0.011 0.000 0.924 30 K CB 1.088 33.601 32.500 0.021 0.000 1.378 30 K HN 1.822 nan 8.250 nan 0.000 0.402 31 G N 2.846 111.649 108.800 0.005 0.000 2.288 31 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.205 31 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.205 31 G C 0.403 175.301 174.900 -0.003 0.000 1.071 31 G CA 0.280 45.382 45.100 0.003 0.000 0.788 31 G HN 0.591 nan 8.290 nan 0.000 0.491 32 K N -0.165 120.228 120.400 -0.010 0.000 2.057 32 K HA 0.058 4.378 4.320 -0.000 0.000 0.207 32 K C 1.329 177.921 176.600 -0.013 0.000 1.049 32 K CA 1.296 57.571 56.287 -0.019 0.000 0.931 32 K CB -0.159 32.324 32.500 -0.028 0.000 0.714 32 K HN 1.257 nan 8.250 nan 0.000 0.440 33 Q N -0.105 119.691 119.800 -0.007 0.000 3.240 33 Q HA -0.261 4.078 4.340 -0.000 0.000 0.025 33 Q C -0.305 175.694 176.000 -0.001 0.000 1.713 33 Q CA 1.558 57.361 55.803 -0.000 0.000 0.238 33 Q CB -0.849 27.890 28.738 0.002 0.000 0.585 33 Q HN 0.382 nan 8.270 nan 0.000 0.322 34 K N 0.295 120.699 120.400 0.006 0.000 2.489 34 K HA -0.197 4.123 4.320 -0.000 0.000 0.421 34 K C 0.985 177.579 176.600 -0.010 0.000 0.426 34 K CA 0.839 57.127 56.287 0.002 0.000 1.856 34 K CB -1.355 31.146 32.500 0.002 0.000 0.710 34 K HN 0.682 nan 8.250 nan 0.000 0.393 35 E N 1.677 121.870 120.200 -0.012 0.000 2.046 35 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 35 E C 1.435 178.029 176.600 -0.010 0.000 0.982 35 E CA 1.209 57.599 56.400 -0.017 0.000 0.800 35 E CB 0.000 29.690 29.700 -0.016 0.000 0.756 35 E HN 0.275 nan 8.360 nan 0.000 0.449 36 K N 0.552 120.955 120.400 0.005 0.000 2.288 36 K HA -0.024 4.296 4.320 -0.000 0.000 0.201 36 K C 2.022 178.654 176.600 0.055 0.000 1.048 36 K CA 0.426 56.728 56.287 0.024 0.000 0.956 36 K CB 0.215 32.730 32.500 0.025 0.000 0.746 36 K HN -0.036 nan 8.250 nan 0.000 0.461 37 V N 1.968 121.913 119.914 0.051 0.000 2.427 37 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 37 V C 1.683 177.771 176.094 -0.009 0.000 1.051 37 V CA 1.601 63.965 62.300 0.108 0.000 1.048 37 V CB -0.454 31.427 31.823 0.096 0.000 0.666 37 V HN 0.343 nan 8.190 nan 0.000 0.456 38 N N 0.729 119.369 118.700 -0.099 0.000 2.132 38 N HA -0.033 4.707 4.740 -0.000 0.000 0.187 38 N C 0.894 176.281 175.510 -0.204 0.000 1.038 38 N CA 0.799 53.708 53.050 -0.235 0.000 0.846 38 N CB -0.567 37.831 38.487 -0.147 0.000 1.012 38 N HN 0.677 nan 8.380 nan 0.000 0.429 39 N N 0.852 119.513 118.700 -0.066 0.000 2.415 39 N HA -0.043 4.697 4.740 -0.000 0.000 0.248 39 N C 1.000 176.546 175.510 0.060 0.000 1.271 39 N CA 0.395 53.434 53.050 -0.018 0.000 0.913 39 N CB 0.647 39.135 38.487 0.001 0.000 1.129 39 N HN 0.131 nan 8.380 nan 0.000 0.444 40 S N 0.294 116.050 115.700 0.093 0.000 2.399 40 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 40 S C 1.827 176.533 174.600 0.177 0.000 1.022 40 S CA 1.007 59.312 58.200 0.174 0.000 0.983 40 S CB -0.758 62.514 63.200 0.120 0.000 0.803 40 S HN 0.404 nan 8.310 nan 0.000 0.480 41 V N 2.169 122.151 119.914 0.114 0.000 2.252 41 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 41 V C 2.505 178.654 176.094 0.093 0.000 1.056 41 V CA 2.163 64.514 62.300 0.087 0.000 1.022 41 V CB -0.763 31.094 31.823 0.057 0.000 0.641 41 V HN 0.513 nan 8.190 nan 0.000 0.445 42 L N -2.241 119.046 121.223 0.107 0.000 2.416 42 L HA 0.074 4.414 4.340 -0.000 0.000 0.216 42 L C 2.129 179.054 176.870 0.092 0.000 1.098 42 L CA 0.730 55.612 54.840 0.071 0.000 0.840 42 L CB -0.250 41.834 42.059 0.042 0.000 0.981 42 L HN 0.327 nan 8.230 nan 0.000 0.462 43 F N 0.857 120.844 119.950 0.061 0.000 2.270 43 F HA -0.078 4.449 4.527 -0.000 0.000 0.295 43 F C 1.993 177.962 175.800 0.282 0.000 1.087 43 F CA 0.988 59.085 58.000 0.163 0.000 1.365 43 F CB 0.180 39.251 39.000 0.118 0.000 1.056 43 F HN 0.034 nan 8.300 nan 0.000 0.506 44 D N 0.758 121.256 120.400 0.162 0.000 2.120 44 D HA -0.140 4.500 4.640 -0.000 0.000 0.216 44 D C 2.007 178.308 176.300 0.002 0.000 0.999 44 D CA 1.735 55.779 54.000 0.073 0.000 0.903 44 D CB -0.280 40.594 40.800 0.123 0.000 1.104 44 D HN 0.253 nan 8.370 nan 0.000 0.466 45 K N -0.110 120.323 120.400 0.055 0.000 2.214 45 K HA 0.294 4.614 4.320 -0.000 0.000 0.210 45 K C 2.119 178.792 176.600 0.122 0.000 1.036 45 K CA 0.499 56.828 56.287 0.069 0.000 0.958 45 K CB -0.148 32.372 32.500 0.033 0.000 0.973 45 K HN 0.005 nan 8.250 nan 0.000 0.466 46 A N 1.890 124.752 122.820 0.069 0.000 1.915 46 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 46 A C 2.338 179.934 177.584 0.020 0.000 1.198 46 A CA 2.952 55.015 52.037 0.042 0.000 0.647 46 A CB -1.595 17.423 19.000 0.030 0.000 0.825 46 A HN 0.555 nan 8.150 nan 0.000 0.456 47 T N -3.295 111.241 114.554 -0.030 0.000 2.746 47 T HA -0.212 4.137 4.350 -0.000 0.000 0.267 47 T C 1.766 176.373 174.700 -0.156 0.000 1.039 47 T CA 1.658 63.679 62.100 -0.133 0.000 1.142 47 T CB -0.664 68.051 68.868 -0.255 0.000 0.866 47 T HN 0.491 nan 8.240 nan 0.000 0.444 48 Y N 2.194 122.458 120.300 -0.060 0.000 2.133 48 Y HA -0.010 4.540 4.550 -0.000 0.000 0.287 48 Y C 2.698 178.579 175.900 -0.032 0.000 1.134 48 Y CA 1.460 59.526 58.100 -0.058 0.000 1.133 48 Y CB -0.515 37.886 38.460 -0.098 0.000 0.987 48 Y HN 0.195 nan 8.280 nan 0.000 0.502 49 D N -0.025 120.457 120.400 0.137 0.000 2.084 49 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 49 D C 1.959 178.292 176.300 0.055 0.000 0.985 49 D CA 1.310 55.356 54.000 0.078 0.000 0.826 49 D CB -0.247 40.586 40.800 0.054 0.000 0.978 49 D HN 0.278 nan 8.370 nan 0.000 0.456 50 K N 0.286 120.711 120.400 0.042 0.000 1.973 50 K HA -0.037 4.283 4.320 -0.000 0.000 0.212 50 K C 2.394 179.014 176.600 0.033 0.000 1.047 50 K CA 0.736 57.044 56.287 0.035 0.000 0.937 50 K CB -0.291 32.223 32.500 0.023 0.000 0.721 50 K HN 0.071 nan 8.250 nan 0.000 0.440 51 L N 1.019 122.248 121.223 0.009 0.000 1.988 51 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 51 L C 2.460 179.343 176.870 0.021 0.000 1.071 51 L CA 1.102 55.944 54.840 0.003 0.000 0.744 51 L CB -0.525 41.514 42.059 -0.033 0.000 0.893 51 L HN 0.196 nan 8.230 nan 0.000 0.433 52 L N -0.569 120.665 121.223 0.019 0.000 2.044 52 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 52 L C 2.884 179.790 176.870 0.060 0.000 1.075 52 L CA 1.802 56.666 54.840 0.041 0.000 0.747 52 L CB -1.163 40.928 42.059 0.054 0.000 0.903 52 L HN 0.412 nan 8.230 nan 0.000 0.435 53 S N -0.371 115.367 115.700 0.064 0.000 2.371 53 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 53 S C 1.703 176.338 174.600 0.058 0.000 1.029 53 S CA 0.690 58.924 58.200 0.056 0.000 0.978 53 S CB -0.299 62.931 63.200 0.050 0.000 0.833 53 S HN 0.422 nan 8.310 nan 0.000 0.466 54 E N 0.917 121.160 120.200 0.072 0.000 2.106 54 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 54 E C 2.085 178.792 176.600 0.179 0.000 0.984 54 E CA 1.108 57.572 56.400 0.106 0.000 0.806 54 E CB -0.289 29.477 29.700 0.111 0.000 0.750 54 E HN 0.399 nan 8.360 nan 0.000 0.458 55 V N 1.826 121.829 119.914 0.148 0.000 2.427 55 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 55 V C -0.787 175.426 176.094 0.198 0.000 1.051 55 V CA 1.748 64.156 62.300 0.181 0.000 1.048 55 V CB -1.456 30.423 31.823 0.092 0.000 0.666 55 V HN 0.276 nan 8.190 nan 0.000 0.456 56 P HA -0.182 nan 4.420 nan 0.000 0.215 56 P C 1.475 178.810 177.300 0.058 0.000 1.157 56 P CA 1.552 64.702 63.100 0.082 0.000 0.868 56 P CB -0.084 31.648 31.700 0.054 0.000 0.788 57 K N -1.280 119.119 120.400 -0.001 0.000 2.103 57 K HA -0.172 4.147 4.320 -0.000 0.000 0.207 57 K C 2.324 178.858 176.600 -0.110 0.000 1.048 57 K CA 1.519 57.748 56.287 -0.098 0.000 0.930 57 K CB -0.688 31.684 32.500 -0.214 0.000 0.716 57 K HN 0.224 nan 8.250 nan 0.000 0.444 58 Y N 0.850 121.156 120.300 0.011 0.000 2.163 58 Y HA -0.098 4.452 4.550 -0.000 0.000 0.288 58 Y C 0.580 176.487 175.900 0.011 0.000 1.136 58 Y CA 1.018 59.124 58.100 0.010 0.000 1.147 58 Y CB 0.144 38.610 38.460 0.010 0.000 0.987 58 Y HN -0.163 nan 8.280 nan 0.000 0.509 59 K N 0.452 120.958 120.400 0.177 0.000 2.426 59 K HA 0.188 4.508 4.320 -0.000 0.000 0.254 59 K C 0.267 176.912 176.600 0.075 0.000 0.936 59 K CA -0.383 55.966 56.287 0.103 0.000 0.801 59 K CB 1.875 34.431 32.500 0.094 0.000 1.139 59 K HN 0.113 nan 8.250 nan 0.000 0.424 60 Q N 0.955 120.783 119.800 0.047 0.000 2.096 60 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 60 Q C 0.094 176.122 176.000 0.046 0.000 0.982 60 Q CA 1.350 57.174 55.803 0.035 0.000 0.850 60 Q CB -0.135 28.614 28.738 0.017 0.000 0.901 60 Q HN 0.447 nan 8.270 nan 0.000 0.422 61 I N -0.392 120.209 120.570 0.051 0.000 2.569 61 I HA 0.324 4.494 4.170 -0.000 0.000 0.296 61 I C -0.392 175.791 176.117 0.110 0.000 1.028 61 I CA -0.610 60.735 61.300 0.075 0.000 1.082 61 I CB 2.346 40.372 38.000 0.043 0.000 1.264 61 I HN -0.123 nan 8.210 nan 0.000 0.429 62 T N 1.688 116.334 114.554 0.153 0.000 2.894 62 T HA 0.686 5.036 4.350 -0.000 0.000 0.309 62 T C -3.106 171.703 174.700 0.182 0.000 1.208 62 T CA -2.057 60.136 62.100 0.155 0.000 1.016 62 T CB 2.245 71.169 68.868 0.094 0.000 1.192 62 T HN 0.317 nan 8.240 nan 0.000 0.491 63 P HA 0.223 nan 4.420 nan 0.000 0.274 63 P C 1.192 178.478 177.300 -0.022 0.000 1.231 63 P CA -0.357 62.720 63.100 -0.038 0.000 0.790 63 P CB 0.887 32.498 31.700 -0.148 0.000 0.951 64 S N 1.063 116.734 115.700 -0.048 0.000 2.356 64 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 64 S C 1.821 176.406 174.600 -0.027 0.000 1.032 64 S CA 1.589 59.777 58.200 -0.019 0.000 1.005 64 S CB -1.723 61.467 63.200 -0.016 0.000 0.867 64 S HN 0.228 nan 8.310 nan 0.000 0.449 65 V N 2.544 122.428 119.914 -0.049 0.000 2.332 65 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 65 V C 2.609 178.686 176.094 -0.028 0.000 1.055 65 V CA 1.868 64.144 62.300 -0.041 0.000 1.038 65 V CB -0.990 30.806 31.823 -0.044 0.000 0.651 65 V HN 0.461 nan 8.190 nan 0.000 0.450 66 L N 0.850 122.057 121.223 -0.027 0.000 2.046 66 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 66 L C 2.769 179.636 176.870 -0.005 0.000 1.077 66 L CA 1.895 56.727 54.840 -0.012 0.000 0.747 66 L CB -0.815 41.245 42.059 0.002 0.000 0.896 66 L HN 0.576 nan 8.230 nan 0.000 0.432 67 S N -0.577 115.123 115.700 0.000 0.000 2.382 67 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 67 S C 1.756 176.352 174.600 -0.007 0.000 1.027 67 S CA 1.152 59.354 58.200 0.004 0.000 0.991 67 S CB -0.313 62.895 63.200 0.012 0.000 0.823 67 S HN 0.333 nan 8.310 nan 0.000 0.469 68 E N 1.234 121.427 120.200 -0.011 0.000 2.058 68 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 68 E C 2.431 179.024 176.600 -0.012 0.000 0.997 68 E CA 1.099 57.491 56.400 -0.014 0.000 0.801 68 E CB -0.179 29.512 29.700 -0.015 0.000 0.746 68 E HN 0.249 nan 8.360 nan 0.000 0.450 69 R N -0.001 120.492 120.500 -0.011 0.000 2.062 69 R HA 0.036 4.376 4.340 -0.000 0.000 0.229 69 R C 2.411 178.704 176.300 -0.011 0.000 1.128 69 R CA 0.902 56.997 56.100 -0.010 0.000 0.960 69 R CB -0.747 29.547 30.300 -0.011 0.000 0.855 69 R HN 0.256 nan 8.270 nan 0.000 0.432 70 L N -0.039 121.176 121.223 -0.013 0.000 2.027 70 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 70 L C 2.503 179.363 176.870 -0.016 0.000 1.074 70 L CA 1.388 56.218 54.840 -0.017 0.000 0.745 70 L CB -0.352 41.694 42.059 -0.020 0.000 0.898 70 L HN 0.094 nan 8.230 nan 0.000 0.433 71 R N -0.068 120.424 120.500 -0.014 0.000 2.148 71 R HA 0.009 4.349 4.340 -0.000 0.000 0.227 71 R C 0.802 177.093 176.300 -0.014 0.000 1.103 71 R CA 0.545 56.636 56.100 -0.015 0.000 0.983 71 R CB -0.020 30.270 30.300 -0.017 0.000 0.874 71 R HN 0.234 nan 8.270 nan 0.000 0.451 72 I N 1.126 121.690 120.570 -0.011 0.000 5.965 72 I HA -0.301 3.869 4.170 -0.000 0.000 0.126 72 I C -0.902 175.210 176.117 -0.008 0.000 1.819 72 I CA 0.354 61.651 61.300 -0.005 0.000 2.039 72 I CB -1.332 36.667 38.000 -0.001 0.000 3.417 72 I HN 0.328 nan 8.210 nan 0.000 0.170 73 N N 0.980 119.672 118.700 -0.015 0.000 2.319 73 N HA 0.537 5.277 4.740 -0.000 0.000 0.305 73 N C 0.331 175.831 175.510 -0.017 0.000 1.103 73 N CA 0.054 53.091 53.050 -0.022 0.000 0.815 73 N CB 2.025 40.487 38.487 -0.041 0.000 1.288 73 N HN 0.232 nan 8.380 nan 0.000 0.493 74 G N -0.174 108.617 108.800 -0.014 0.000 2.491 74 G HA2 0.044 4.003 3.960 -0.000 0.000 0.242 74 G HA3 0.044 4.003 3.960 -0.000 0.000 0.242 74 G C 1.153 176.046 174.900 -0.010 0.000 1.266 74 G CA -0.219 44.876 45.100 -0.008 0.000 0.844 74 G HN 0.567 nan 8.290 nan 0.000 0.571 75 S N 1.802 117.498 115.700 -0.006 0.000 2.382 75 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 75 S C 2.221 176.820 174.600 -0.001 0.000 1.027 75 S CA 0.898 59.095 58.200 -0.006 0.000 0.991 75 S CB -0.330 62.867 63.200 -0.005 0.000 0.823 75 S HN 0.420 nan 8.310 nan 0.000 0.469 76 L N 1.117 122.341 121.223 0.002 0.000 2.109 76 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 76 L C 3.157 180.035 176.870 0.013 0.000 1.086 76 L CA 1.032 55.878 54.840 0.010 0.000 0.760 76 L CB -0.750 41.315 42.059 0.010 0.000 0.910 76 L HN 0.486 nan 8.230 nan 0.000 0.437 77 A N 0.871 123.693 122.820 0.003 0.000 1.902 77 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 77 A C 2.030 179.597 177.584 -0.028 0.000 1.181 77 A CA 1.646 53.682 52.037 -0.002 0.000 0.623 77 A CB -0.311 18.681 19.000 -0.015 0.000 0.818 77 A HN 0.439 nan 8.150 nan 0.000 0.443 78 R N 0.069 120.546 120.500 -0.039 0.000 2.362 78 R HA 0.275 4.615 4.340 -0.000 0.000 0.227 78 R C 1.524 177.817 176.300 -0.011 0.000 0.905 78 R CA 0.425 56.486 56.100 -0.064 0.000 1.067 78 R CB -0.672 29.566 30.300 -0.104 0.000 1.078 78 R HN 0.620 nan 8.270 nan 0.000 0.516 79 Q N 0.964 120.771 119.800 0.011 0.000 2.096 79 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 79 Q C 2.037 178.076 176.000 0.064 0.000 0.982 79 Q CA 1.922 57.745 55.803 0.034 0.000 0.850 79 Q CB -0.231 28.526 28.738 0.031 0.000 0.901 79 Q HN 0.495 nan 8.270 nan 0.000 0.422 80 A N 0.822 123.689 122.820 0.077 0.000 1.898 80 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 80 A C 2.038 179.750 177.584 0.214 0.000 1.181 80 A CA 1.089 53.211 52.037 0.141 0.000 0.620 80 A CB -0.600 18.504 19.000 0.173 0.000 0.819 80 A HN 0.303 nan 8.150 nan 0.000 0.442 81 I N -0.449 120.200 120.570 0.132 0.000 2.226 81 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 81 I C 2.442 178.846 176.117 0.479 0.000 1.100 81 I CA 1.604 63.069 61.300 0.275 0.000 1.374 81 I CB -0.274 37.255 38.000 -0.784 0.000 1.057 81 I HN 0.297 nan 8.210 nan 0.000 0.413 82 K N 0.510 121.018 120.400 0.179 0.000 2.057 82 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 82 K C 1.708 178.383 176.600 0.125 0.000 1.049 82 K CA 1.593 57.962 56.287 0.137 0.000 0.931 82 K CB -0.211 32.336 32.500 0.077 0.000 0.714 82 K HN 0.266 nan 8.250 nan 0.000 0.440 83 D N 1.055 121.527 120.400 0.120 0.000 2.117 83 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 83 D C 1.946 178.285 176.300 0.066 0.000 0.987 83 D CA 0.950 55.001 54.000 0.085 0.000 0.829 83 D CB -0.174 40.676 40.800 0.083 0.000 0.961 83 D HN 0.121 nan 8.370 nan 0.000 0.460 84 L N 0.749 122.020 121.223 0.079 0.000 2.046 84 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 84 L C 2.322 179.142 176.870 -0.083 0.000 1.077 84 L CA 1.199 56.015 54.840 -0.040 0.000 0.747 84 L CB -0.386 41.550 42.059 -0.204 0.000 0.896 84 L HN 0.014 nan 8.230 nan 0.000 0.432 85 E N -0.057 120.121 120.200 -0.036 0.000 2.110 85 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 85 E C 2.323 178.919 176.600 -0.007 0.000 0.988 85 E CA 1.473 57.854 56.400 -0.031 0.000 0.804 85 E CB -0.070 29.662 29.700 0.054 0.000 0.745 85 E HN 0.555 nan 8.360 nan 0.000 0.458 86 S N 1.253 116.965 115.700 0.019 0.000 2.370 86 S HA -0.196 4.273 4.470 -0.000 0.000 0.226 86 S C 1.951 176.553 174.600 0.003 0.000 1.033 86 S CA 0.869 59.080 58.200 0.018 0.000 1.011 86 S CB -0.317 62.901 63.200 0.029 0.000 0.852 86 S HN 0.168 nan 8.310 nan 0.000 0.457 87 R N 1.145 121.642 120.500 -0.004 0.000 2.096 87 R HA 0.009 4.348 4.340 -0.000 0.000 0.235 87 R C 2.760 179.047 176.300 -0.021 0.000 1.127 87 R CA 1.216 57.310 56.100 -0.010 0.000 0.968 87 R CB -1.058 29.234 30.300 -0.012 0.000 0.861 87 R HN 0.612 nan 8.270 nan 0.000 0.440 88 G N -0.040 108.739 108.800 -0.036 0.000 2.432 88 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.219 88 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.219 88 G C 0.896 175.782 174.900 -0.024 0.000 1.135 88 G CA 0.931 46.007 45.100 -0.041 0.000 0.767 88 G HN 0.471 nan 8.290 nan 0.000 0.550 89 A N -1.352 121.459 122.820 -0.014 0.000 3.562 89 A HA -0.161 4.159 4.320 -0.000 0.000 0.232 89 A C 1.633 179.215 177.584 -0.004 0.000 1.178 89 A CA 0.896 52.930 52.037 -0.006 0.000 1.500 89 A CB -1.834 17.161 19.000 -0.008 0.000 1.009 89 A HN 0.377 nan 8.150 nan 0.000 0.862 90 I N -0.277 120.289 120.570 -0.007 0.000 2.286 90 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 90 I C 1.413 177.537 176.117 0.013 0.000 1.115 90 I CA 1.107 62.407 61.300 -0.001 0.000 1.392 90 I CB -0.152 37.844 38.000 -0.006 0.000 1.065 90 I HN 0.322 nan 8.210 nan 0.000 0.418 91 R N 0.019 120.531 120.500 0.020 0.000 2.854 91 R HA 0.675 5.015 4.340 -0.000 0.000 0.271 91 R C -1.142 175.176 176.300 0.030 0.000 0.994 91 R CA -0.753 55.366 56.100 0.032 0.000 0.945 91 R CB 2.581 32.909 30.300 0.047 0.000 1.194 91 R HN -0.252 nan 8.270 nan 0.000 0.476 92 V N 1.869 121.804 119.914 0.036 0.000 2.577 92 V HA 0.351 4.471 4.120 -0.000 0.000 0.303 92 V C 0.070 176.194 176.094 0.049 0.000 1.042 92 V CA -0.810 61.510 62.300 0.035 0.000 0.872 92 V CB 2.220 34.059 31.823 0.025 0.000 0.998 92 V HN 0.425 nan 8.190 nan 0.000 0.423 93 V N 3.667 123.610 119.914 0.048 0.000 3.262 93 V HA 0.674 4.794 4.120 -0.000 0.000 0.313 93 V C 0.744 176.869 176.094 0.052 0.000 1.070 93 V CA 0.283 62.621 62.300 0.063 0.000 1.049 93 V CB 2.024 33.879 31.823 0.054 0.000 1.157 93 V HN 1.073 nan 8.190 nan 0.000 0.454 94 S N 0.308 116.046 115.700 0.064 0.000 3.986 94 S HA 0.805 5.275 4.470 -0.000 0.000 0.228 94 S C -0.373 174.192 174.600 -0.057 0.000 1.044 94 S CA -0.424 57.784 58.200 0.013 0.000 1.556 94 S CB 1.467 64.701 63.200 0.056 0.000 1.056 94 S HN 0.462 nan 8.310 nan 0.000 0.715 95 V N 0.397 120.167 119.914 -0.240 0.000 3.112 95 V HA 0.697 4.817 4.120 -0.000 0.000 0.310 95 V C -1.463 174.244 176.094 -0.644 0.000 1.364 95 V CA -0.626 61.514 62.300 -0.265 0.000 1.058 95 V CB 1.837 33.558 31.823 -0.170 0.000 1.079 95 V HN 1.035 nan 8.190 nan 0.000 0.463 96 H N -0.830 118.246 119.070 0.010 0.000 2.877 96 H HA 0.101 4.657 4.556 -0.000 0.000 0.246 96 H C 0.510 175.833 175.328 -0.009 0.000 1.344 96 H CA 0.130 56.176 56.048 -0.003 0.000 1.438 96 H CB 1.025 30.763 29.762 -0.040 0.000 1.827 96 H HN 0.676 nan 8.280 nan 0.000 0.459 97 S N 0.303 116.079 115.700 0.127 0.000 2.357 97 S HA -0.140 4.330 4.470 -0.000 0.000 0.221 97 S C 1.676 176.302 174.600 0.043 0.000 1.031 97 S CA 1.345 59.582 58.200 0.062 0.000 0.982 97 S CB -0.401 62.828 63.200 0.048 0.000 0.853 97 S HN 0.597 nan 8.310 nan 0.000 0.458 98 S N 0.927 116.647 115.700 0.033 0.000 2.803 98 S HA 0.129 4.599 4.470 -0.000 0.000 0.226 98 S C 0.692 175.295 174.600 0.004 0.000 0.962 98 S CA 0.475 58.679 58.200 0.007 0.000 0.968 98 S CB -0.857 62.333 63.200 -0.017 0.000 0.786 98 S HN 0.633 nan 8.310 nan 0.000 0.527 99 Q N -1.330 118.482 119.800 0.021 0.000 2.324 99 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 99 Q C -0.266 175.740 176.000 0.010 0.000 0.645 99 Q CA 1.239 57.052 55.803 0.017 0.000 1.377 99 Q CB -1.797 26.947 28.738 0.009 0.000 1.486 99 Q HN 0.622 nan 8.270 nan 0.000 0.796 100 L N 0.350 121.571 121.223 -0.004 0.000 2.456 100 L HA 0.602 4.942 4.340 -0.000 0.000 0.257 100 L C 0.764 177.641 176.870 0.012 0.000 1.162 100 L CA -0.005 54.797 54.840 -0.063 0.000 0.808 100 L CB 0.605 42.573 42.059 -0.151 0.000 1.136 100 L HN 0.146 nan 8.230 nan 0.000 0.466 101 I N -1.910 118.617 120.570 -0.071 0.000 2.070 101 I HA 0.101 4.271 4.170 -0.000 0.000 0.312 101 I C -1.806 174.212 176.117 -0.164 0.000 2.686 101 I CA -0.819 60.676 61.300 0.324 0.000 1.016 101 I CB 1.199 39.341 38.000 0.235 0.000 2.003 101 I HN 0.242 nan 8.210 nan 0.000 0.648 102 Y N 0.543 120.982 120.300 0.231 0.000 2.536 102 Y HA 0.613 5.163 4.550 -0.000 0.000 0.347 102 Y C -0.053 175.894 175.900 0.078 0.000 1.000 102 Y CA -0.748 57.427 58.100 0.125 0.000 1.051 102 Y CB 2.181 40.717 38.460 0.126 0.000 1.259 102 Y HN 0.383 nan 8.280 nan 0.000 0.468 103 T N 0.772 115.455 114.554 0.217 0.000 2.807 103 T HA 0.735 5.085 4.350 -0.000 0.000 0.279 103 T C -0.680 174.093 174.700 0.123 0.000 0.993 103 T CA -0.937 61.242 62.100 0.133 0.000 0.970 103 T CB 1.659 70.582 68.868 0.091 0.000 0.950 103 T HN 0.474 nan 8.240 nan 0.000 0.441 104 R N 1.130 121.684 120.500 0.090 0.000 2.725 104 R HA 0.761 5.101 4.340 -0.000 0.000 0.277 104 R C 0.543 176.873 176.300 0.050 0.000 0.987 104 R CA -0.548 55.591 56.100 0.065 0.000 0.901 104 R CB 1.941 32.272 30.300 0.052 0.000 1.207 104 R HN 0.799 nan 8.270 nan 0.000 0.463 105 A N 0.960 123.803 122.820 0.039 0.000 1.862 105 A HA 0.125 4.445 4.320 -0.000 0.000 0.211 105 A C 0.319 177.914 177.584 0.019 0.000 1.220 105 A CA 1.629 53.684 52.037 0.029 0.000 0.616 105 A CB 0.018 19.033 19.000 0.024 0.000 0.878 105 A HN 0.732 nan 8.150 nan 0.000 0.453 106 T N -2.498 112.064 114.554 0.013 0.000 2.889 106 T HA 0.493 4.842 4.350 -0.000 0.000 0.315 106 T C -1.660 173.043 174.700 0.004 0.000 1.291 106 T CA -0.992 61.112 62.100 0.007 0.000 1.028 106 T CB 1.310 70.179 68.868 0.001 0.000 1.235 106 T HN 0.105 nan 8.240 nan 0.000 0.491 107 N N 1.240 119.941 118.700 0.001 0.000 2.446 107 N HA 0.726 5.466 4.740 -0.000 0.000 0.265 107 N C -0.083 175.425 175.510 -0.004 0.000 0.975 107 N CA 0.144 53.193 53.050 -0.002 0.000 0.928 107 N CB 1.544 40.030 38.487 -0.002 0.000 1.160 107 N HN 1.297 nan 8.380 nan 0.000 0.495 108 A N 0.000 122.817 122.820 -0.006 0.000 2.254 108 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 108 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 108 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486