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 2dyn_1_B DATA FIRST_RESID 10 DATA SEQUENCE ILVIRKGWLT INNIGIMKGG SKEYWFVLTA ENLSWYKDDE EKEKKYMLSV DATA SEQUENCE DNLKLRDVEK GFMSSKHIFA LFNTEQRNVY KDYRQLELAC ETQEEVDSWK DATA SEQUENCE ASFLRAGVYP E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.116 176.117 -0.002 0.000 1.063 10 I CA 0.000 61.300 61.300 0.000 0.000 1.566 10 I CB 0.000 38.002 38.000 0.004 0.000 1.214 11 L N 8.137 129.357 121.223 -0.005 0.000 2.265 11 L HA 0.540 4.879 4.340 -0.001 0.000 0.288 11 L C -0.937 175.923 176.870 -0.016 0.000 1.058 11 L CA 0.005 54.838 54.840 -0.012 0.000 0.809 11 L CB 1.361 43.411 42.059 -0.015 0.000 1.179 11 L HN 0.329 nan 8.230 nan 0.000 0.429 12 V N 7.478 127.380 119.914 -0.020 0.000 2.461 12 V HA 0.149 4.268 4.120 -0.001 0.000 0.275 12 V C 1.333 177.393 176.094 -0.057 0.000 1.047 12 V CA 0.028 62.311 62.300 -0.029 0.000 0.955 12 V CB 1.151 32.961 31.823 -0.021 0.000 0.988 12 V HN 0.839 nan 8.190 nan 0.000 0.471 13 I N 3.421 123.944 120.570 -0.079 0.000 2.400 13 I HA 0.140 4.309 4.170 -0.001 0.000 0.248 13 I C 1.183 177.188 176.117 -0.187 0.000 1.109 13 I CA 0.847 62.074 61.300 -0.122 0.000 1.425 13 I CB 0.158 38.078 38.000 -0.132 0.000 1.094 13 I HN 0.594 nan 8.210 nan 0.000 0.425 14 R N 0.564 120.936 120.500 -0.213 0.000 2.664 14 R HA 0.376 4.715 4.340 -0.001 0.000 0.266 14 R C -1.775 174.367 176.300 -0.263 0.000 1.046 14 R CA -0.657 55.253 56.100 -0.315 0.000 0.885 14 R CB 1.756 31.698 30.300 -0.597 0.000 1.254 14 R HN -0.136 nan 8.270 nan 0.000 0.465 15 K N 1.064 121.280 120.400 -0.307 0.000 2.468 15 K HA 0.704 5.023 4.320 -0.001 0.000 0.252 15 K C -1.044 175.205 176.600 -0.585 0.000 0.932 15 K CA -0.851 55.159 56.287 -0.461 0.000 0.794 15 K CB 2.437 34.724 32.500 -0.356 0.000 1.241 15 K HN 0.814 nan 8.250 nan 0.000 0.428 16 G N 1.370 109.693 108.800 -0.795 0.000 2.356 16 G HA2 0.319 4.279 3.960 -0.001 0.000 0.294 16 G HA3 0.319 4.279 3.960 -0.001 0.000 0.294 16 G C -2.196 172.635 174.900 -0.116 0.000 1.423 16 G CA -1.023 43.879 45.100 -0.330 0.000 0.806 16 G HN 0.409 nan 8.290 nan 0.000 0.527 17 W N -0.121 121.365 121.300 0.310 0.000 2.316 17 W HA 0.762 5.421 4.660 -0.001 0.000 0.321 17 W C 0.288 176.919 176.519 0.186 0.000 1.203 17 W CA -0.450 57.112 57.345 0.362 0.000 1.214 17 W CB 1.383 31.066 29.460 0.372 0.000 1.169 17 W HN 0.292 nan 8.180 nan 0.000 0.561 18 L N 1.768 123.208 121.223 0.362 0.000 2.424 18 L HA 0.518 4.857 4.340 -0.001 0.000 0.258 18 L C -0.345 176.595 176.870 0.117 0.000 0.995 18 L CA -0.966 53.840 54.840 -0.058 0.000 0.821 18 L CB 2.570 44.140 42.059 -0.816 0.000 1.383 18 L HN 0.176 nan 8.230 nan 0.000 0.410 19 T N 2.502 117.050 114.554 -0.010 0.000 2.767 19 T HA 0.524 4.873 4.350 -0.001 0.000 0.284 19 T C -0.034 174.636 174.700 -0.049 0.000 0.973 19 T CA -0.272 61.856 62.100 0.046 0.000 0.996 19 T CB 0.838 69.718 68.868 0.021 0.000 0.927 19 T HN 0.237 nan 8.240 nan 0.000 0.456 20 I N 3.928 124.529 120.570 0.052 0.000 2.308 20 I HA 0.148 4.317 4.170 -0.001 0.000 0.293 20 I C 1.335 177.424 176.117 -0.048 0.000 1.078 20 I CA -0.326 60.928 61.300 -0.077 0.000 1.292 20 I CB 0.644 38.596 38.000 -0.081 0.000 1.423 20 I HN 0.623 nan 8.210 nan 0.000 0.493 21 N N 4.874 123.512 118.700 -0.104 0.000 2.409 21 N HA -0.123 4.616 4.740 -0.001 0.000 0.179 21 N C 1.177 176.667 175.510 -0.033 0.000 1.032 21 N CA 0.877 53.890 53.050 -0.061 0.000 0.898 21 N CB 0.220 38.657 38.487 -0.083 0.000 0.971 21 N HN 0.667 nan 8.380 nan 0.000 0.441 22 N N -0.215 118.457 118.700 -0.047 0.000 2.197 22 N HA 0.079 4.818 4.740 -0.001 0.000 0.228 22 N C -0.792 174.741 175.510 0.038 0.000 1.212 22 N CA -0.057 52.999 53.050 0.010 0.000 0.883 22 N CB 0.250 38.754 38.487 0.027 0.000 1.107 22 N HN 0.146 nan 8.380 nan 0.000 0.519 23 I N 0.498 121.048 120.570 -0.033 0.000 2.464 23 I HA 0.548 4.717 4.170 -0.001 0.000 0.277 23 I C 0.655 176.809 176.117 0.062 0.000 1.040 23 I CA -0.432 60.828 61.300 -0.065 0.000 1.153 23 I CB 1.190 39.004 38.000 -0.310 0.000 1.274 23 I HN 0.288 nan 8.210 nan 0.000 0.469 24 G N 5.122 113.992 108.800 0.117 0.000 2.169 24 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.173 24 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.173 24 G C 0.562 175.517 174.900 0.091 0.000 2.429 24 G CA 0.030 45.199 45.100 0.114 0.000 1.467 24 G HN 0.301 nan 8.290 nan 0.000 0.454 25 I N 0.567 121.181 120.570 0.073 0.000 4.901 25 I HA -0.414 3.755 4.170 -0.001 0.000 0.038 25 I C 2.564 178.709 176.117 0.046 0.000 0.635 25 I CA 3.155 64.487 61.300 0.054 0.000 0.244 25 I CB -2.017 36.014 38.000 0.052 0.000 0.339 25 I HN 0.548 nan 8.210 nan 0.000 0.150 26 M N 0.295 119.921 119.600 0.043 0.000 2.279 26 M HA -0.154 4.325 4.480 -0.001 0.000 0.264 26 M C 2.062 178.386 176.300 0.039 0.000 1.062 26 M CA 2.184 57.505 55.300 0.035 0.000 1.099 26 M CB -0.408 32.210 32.600 0.029 0.000 1.394 26 M HN 0.420 nan 8.290 nan 0.000 0.426 27 K N 0.396 120.827 120.400 0.052 0.000 2.103 27 K HA -0.019 4.300 4.320 -0.001 0.000 0.204 27 K C 0.491 177.124 176.600 0.055 0.000 1.052 27 K CA 1.342 57.663 56.287 0.057 0.000 0.945 27 K CB 0.164 32.709 32.500 0.075 0.000 0.722 27 K HN 0.413 nan 8.250 nan 0.000 0.443 28 G N -0.472 108.361 108.800 0.056 0.000 4.034 28 G HA2 0.367 4.326 3.960 -0.001 0.000 0.243 28 G HA3 0.367 4.326 3.960 -0.001 0.000 0.243 28 G C 0.137 175.063 174.900 0.043 0.000 3.856 28 G CA -0.205 44.924 45.100 0.047 0.000 0.558 28 G HN 0.512 nan 8.290 nan 0.000 0.231 29 G N 1.194 110.015 108.800 0.034 0.000 2.629 29 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.313 29 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.313 29 G C 1.303 176.225 174.900 0.037 0.000 1.217 29 G CA 1.340 46.456 45.100 0.027 0.000 0.994 29 G HN 1.466 nan 8.290 nan 0.000 0.549 30 S N -0.221 115.498 115.700 0.031 0.000 3.313 30 S HA 0.368 4.837 4.470 -0.001 0.000 0.247 30 S C 0.122 174.752 174.600 0.050 0.000 1.058 30 S CA 0.923 59.150 58.200 0.045 0.000 0.794 30 S CB 0.357 63.573 63.200 0.026 0.000 0.842 30 S HN 1.100 nan 8.310 nan 0.000 0.526 31 K N 1.624 122.021 120.400 -0.005 0.000 6.951 31 K HA -0.107 4.212 4.320 -0.001 0.000 0.575 31 K C -1.039 175.505 176.600 -0.094 0.000 2.580 31 K CA 0.728 56.963 56.287 -0.086 0.000 2.030 31 K CB -0.641 31.764 32.500 -0.158 0.000 2.303 31 K HN 0.508 nan 8.250 nan 0.000 0.183 32 E N 0.836 120.974 120.200 -0.103 0.000 2.214 32 E HA 0.515 4.864 4.350 -0.001 0.000 0.274 32 E C -0.600 176.102 176.600 0.169 0.000 0.977 32 E CA -0.665 55.803 56.400 0.113 0.000 0.827 32 E CB 0.910 30.701 29.700 0.152 0.000 1.130 32 E HN 0.324 nan 8.360 nan 0.000 0.394 33 Y N 0.283 120.956 120.300 0.622 0.000 2.536 33 Y HA 0.229 4.779 4.550 -0.002 0.000 0.347 33 Y C -0.613 175.590 175.900 0.504 0.000 1.000 33 Y CA -0.915 57.511 58.100 0.543 0.000 1.051 33 Y CB 1.420 40.017 38.460 0.227 0.000 1.259 33 Y HN 0.535 nan 8.280 nan 0.000 0.468 34 W N 4.726 126.024 121.300 -0.005 0.000 2.332 34 W HA 0.417 5.076 4.660 -0.002 0.000 0.306 34 W C -1.908 174.611 176.519 0.001 0.000 1.149 34 W CA -0.715 56.375 57.345 -0.425 0.000 1.271 34 W CB 0.400 29.389 29.460 -0.786 0.000 1.243 34 W HN 0.429 nan 8.180 nan 0.000 0.459 35 F N 4.207 123.957 119.950 -0.333 0.000 2.397 35 F HA 0.416 4.942 4.527 -0.002 0.000 0.331 35 F C 0.031 175.667 175.800 -0.273 0.000 1.090 35 F CA -0.677 57.245 58.000 -0.129 0.000 1.065 35 F CB 1.570 40.513 39.000 -0.095 0.000 1.184 35 F HN -0.110 nan 8.300 nan 0.000 0.499 36 V N 4.731 124.726 119.914 0.134 0.000 2.447 36 V HA 0.317 4.436 4.120 -0.001 0.000 0.292 36 V C -1.038 175.146 176.094 0.149 0.000 1.021 36 V CA -0.664 61.682 62.300 0.077 0.000 0.850 36 V CB 1.585 33.495 31.823 0.146 0.000 1.005 36 V HN 0.513 nan 8.190 nan 0.000 0.426 37 L N 6.318 127.602 121.223 0.101 0.000 2.282 37 L HA 0.862 5.201 4.340 -0.001 0.000 0.288 37 L C 0.443 177.320 176.870 0.011 0.000 1.033 37 L CA 0.696 55.581 54.840 0.074 0.000 0.807 37 L CB 1.726 43.780 42.059 -0.009 0.000 1.209 37 L HN 0.858 nan 8.230 nan 0.000 0.423 38 T N 1.315 115.888 114.554 0.033 0.000 2.883 38 T HA 0.687 5.036 4.350 -0.001 0.000 0.284 38 T C 0.874 175.582 174.700 0.012 0.000 1.041 38 T CA -0.241 61.865 62.100 0.011 0.000 1.007 38 T CB 1.332 70.212 68.868 0.019 0.000 1.220 38 T HN 0.623 nan 8.240 nan 0.000 0.552 39 A N -0.439 122.383 122.820 0.003 0.000 2.168 39 A HA 0.102 4.421 4.320 -0.001 0.000 0.215 39 A C 1.866 179.459 177.584 0.015 0.000 1.152 39 A CA 1.015 53.054 52.037 0.004 0.000 0.716 39 A CB -0.775 18.224 19.000 -0.002 0.000 0.794 39 A HN 0.904 nan 8.150 nan 0.000 0.465 40 E N -0.463 119.749 120.200 0.019 0.000 2.330 40 E HA 0.067 4.416 4.350 -0.001 0.000 0.200 40 E C -0.202 176.416 176.600 0.030 0.000 0.922 40 E CA 0.340 56.752 56.400 0.019 0.000 0.935 40 E CB 0.212 29.917 29.700 0.008 0.000 0.917 40 E HN 0.843 nan 8.360 nan 0.000 0.491 41 N N 0.357 119.083 118.700 0.044 0.000 2.823 41 N HA 0.271 5.010 4.740 -0.001 0.000 0.251 41 N C -1.708 173.870 175.510 0.115 0.000 1.392 41 N CA -0.705 52.384 53.050 0.065 0.000 0.864 41 N CB 1.784 40.278 38.487 0.012 0.000 1.481 41 N HN -0.113 nan 8.380 nan 0.000 0.508 42 L N 0.796 122.125 121.223 0.177 0.000 2.305 42 L HA 0.577 4.916 4.340 -0.001 0.000 0.284 42 L C -1.002 176.022 176.870 0.257 0.000 1.013 42 L CA 0.081 55.096 54.840 0.292 0.000 0.819 42 L CB 1.408 43.736 42.059 0.448 0.000 1.227 42 L HN 0.665 nan 8.230 nan 0.000 0.417 43 S N 3.840 119.646 115.700 0.177 0.000 2.536 43 S HA 0.755 5.225 4.470 -0.001 0.000 0.298 43 S C -1.534 173.033 174.600 -0.056 0.000 1.083 43 S CA -0.431 57.723 58.200 -0.077 0.000 0.995 43 S CB 1.118 64.214 63.200 -0.172 0.000 1.058 43 S HN 0.634 nan 8.310 nan 0.000 0.488 44 W N 0.939 121.865 121.300 -0.623 0.000 2.785 44 W HA 0.826 5.485 4.660 -0.002 0.000 0.333 44 W C -1.942 174.261 176.519 -0.526 0.000 1.062 44 W CA -0.978 55.898 57.345 -0.783 0.000 1.233 44 W CB 0.279 28.797 29.460 -1.570 0.000 1.413 44 W HN 0.499 nan 8.180 nan 0.000 0.489 45 Y N 1.610 121.956 120.300 0.076 0.000 2.659 45 Y HA 0.410 4.959 4.550 -0.001 0.000 0.333 45 Y C 1.541 177.632 175.900 0.317 0.000 1.064 45 Y CA -1.585 56.600 58.100 0.143 0.000 1.141 45 Y CB 1.140 39.684 38.460 0.140 0.000 1.316 45 Y HN 0.308 nan 8.280 nan 0.000 0.509 46 K N 0.657 121.319 120.400 0.435 0.000 2.097 46 K HA -0.049 4.271 4.320 -0.001 0.000 0.205 46 K C -0.304 176.516 176.600 0.368 0.000 1.050 46 K CA 1.491 58.008 56.287 0.384 0.000 0.938 46 K CB -0.447 32.209 32.500 0.259 0.000 0.718 46 K HN 0.924 nan 8.250 nan 0.000 0.442 47 D N -1.727 118.813 120.400 0.232 0.000 2.665 47 D HA -0.036 4.603 4.640 -0.001 0.000 0.287 47 D C -0.138 175.885 176.300 -0.462 0.000 1.266 47 D CA -0.459 53.593 54.000 0.088 0.000 0.830 47 D CB 0.130 41.059 40.800 0.214 0.000 1.356 47 D HN -0.145 nan 8.370 nan 0.000 0.437 48 D N -0.565 119.261 120.400 -0.957 0.000 2.392 48 D HA -0.145 4.494 4.640 -0.001 0.000 0.228 48 D C 0.768 176.590 176.300 -0.797 0.000 1.003 48 D CA 0.661 53.616 54.000 -1.743 0.000 0.917 48 D CB 0.027 39.649 40.800 -1.963 0.000 0.890 48 D HN 0.332 nan 8.370 nan 0.000 0.532 49 E N 0.665 120.610 120.200 -0.425 0.000 2.371 49 E HA -0.082 4.267 4.350 -0.001 0.000 0.194 49 E C 0.443 176.902 176.600 -0.235 0.000 1.012 49 E CA 0.168 56.421 56.400 -0.245 0.000 0.860 49 E CB -0.131 29.493 29.700 -0.127 0.000 0.811 49 E HN 0.510 nan 8.360 nan 0.000 0.502 50 E N 0.010 120.023 120.200 -0.311 0.000 2.660 50 E HA -0.276 4.074 4.350 -0.001 0.000 0.260 50 E C 0.580 177.112 176.600 -0.114 0.000 1.122 50 E CA 0.963 57.109 56.400 -0.424 0.000 0.755 50 E CB -1.195 28.089 29.700 -0.694 0.000 1.345 50 E HN 0.399 nan 8.360 nan 0.000 0.421 51 K N 0.546 120.940 120.400 -0.010 0.000 2.404 51 K HA 0.162 4.482 4.320 -0.001 0.000 0.194 51 K C 0.525 177.187 176.600 0.104 0.000 1.023 51 K CA 0.305 56.616 56.287 0.041 0.000 1.094 51 K CB 0.540 33.046 32.500 0.010 0.000 0.841 51 K HN 0.116 nan 8.250 nan 0.000 0.523 52 E N 1.934 122.247 120.200 0.188 0.000 2.642 52 E HA 0.117 4.466 4.350 -0.001 0.000 0.284 52 E C -1.633 175.091 176.600 0.207 0.000 1.039 52 E CA -0.420 56.079 56.400 0.166 0.000 0.777 52 E CB 1.094 30.871 29.700 0.129 0.000 1.473 52 E HN 0.098 nan 8.360 nan 0.000 0.388 53 K N 2.970 123.422 120.400 0.086 0.000 2.298 53 K HA 0.177 4.496 4.320 -0.001 0.000 0.280 53 K C 0.673 177.095 176.600 -0.296 0.000 1.032 53 K CA -0.338 55.764 56.287 -0.308 0.000 0.958 53 K CB 0.745 32.959 32.500 -0.476 0.000 0.978 53 K HN 0.241 nan 8.250 nan 0.000 0.472 54 K N 2.282 122.411 120.400 -0.452 0.000 2.244 54 K HA 0.045 4.364 4.320 -0.001 0.000 0.200 54 K C -0.369 175.897 176.600 -0.556 0.000 1.052 54 K CA 0.718 56.767 56.287 -0.397 0.000 0.980 54 K CB 0.143 32.445 32.500 -0.331 0.000 0.838 54 K HN 0.614 nan 8.250 nan 0.000 0.481 55 Y N -1.112 118.463 120.300 -1.209 0.000 2.717 55 Y HA 0.288 4.837 4.550 -0.001 0.000 0.345 55 Y C -1.830 173.343 175.900 -1.212 0.000 1.187 55 Y CA -1.042 56.333 58.100 -1.208 0.000 1.128 55 Y CB 1.107 38.639 38.460 -1.546 0.000 1.360 55 Y HN -0.157 nan 8.280 nan 0.000 0.467 56 M N 6.199 125.089 119.600 -1.183 0.000 2.142 56 M HA 0.554 5.033 4.480 -0.001 0.000 0.299 56 M C -2.364 173.584 176.300 -0.587 0.000 0.960 56 M CA -1.048 53.830 55.300 -0.703 0.000 0.920 56 M CB 1.136 33.435 32.600 -0.503 0.000 1.541 56 M HN 0.621 nan 8.290 nan 0.000 0.429 57 L N 4.226 125.361 121.223 -0.146 0.000 2.313 57 L HA 0.533 4.872 4.340 -0.001 0.000 0.283 57 L C -0.376 176.540 176.870 0.076 0.000 1.013 57 L CA 0.210 55.105 54.840 0.091 0.000 0.816 57 L CB 1.937 44.214 42.059 0.363 0.000 1.236 57 L HN 0.764 nan 8.230 nan 0.000 0.419 58 S N 2.742 118.471 115.700 0.048 0.000 2.572 58 S HA 0.190 4.659 4.470 -0.001 0.000 0.279 58 S C 1.149 175.790 174.600 0.069 0.000 1.341 58 S CA -0.133 58.092 58.200 0.042 0.000 1.043 58 S CB 0.842 64.057 63.200 0.025 0.000 0.887 58 S HN 0.767 nan 8.310 nan 0.000 0.516 59 V N 0.834 120.784 119.914 0.061 0.000 3.623 59 V HA 0.270 4.390 4.120 -0.001 0.000 0.271 59 V C 0.127 176.231 176.094 0.016 0.000 1.248 59 V CA -0.168 62.164 62.300 0.054 0.000 1.156 59 V CB -0.827 31.040 31.823 0.074 0.000 0.870 59 V HN 0.656 nan 8.190 nan 0.000 0.453 60 D N 2.941 123.353 120.400 0.020 0.000 2.417 60 D HA 0.144 4.783 4.640 -0.001 0.000 0.250 60 D C 0.717 177.020 176.300 0.004 0.000 1.166 60 D CA 0.736 54.744 54.000 0.013 0.000 0.881 60 D CB 0.335 41.147 40.800 0.020 0.000 1.164 60 D HN 0.400 nan 8.370 nan 0.000 0.467 61 N N 0.680 119.376 118.700 -0.007 0.000 2.800 61 N HA -0.196 4.543 4.740 -0.001 0.000 0.250 61 N C -0.516 174.943 175.510 -0.085 0.000 1.078 61 N CA 0.502 53.540 53.050 -0.020 0.000 0.804 61 N CB -1.309 37.184 38.487 0.009 0.000 1.135 61 N HN 0.477 nan 8.380 nan 0.000 0.565 62 L N 0.325 121.476 121.223 -0.120 0.000 2.334 62 L HA 0.397 4.736 4.340 -0.001 0.000 0.277 62 L C 0.742 177.396 176.870 -0.360 0.000 1.075 62 L CA -0.089 54.606 54.840 -0.241 0.000 0.804 62 L CB 1.325 43.287 42.059 -0.162 0.000 1.174 62 L HN -0.060 nan 8.230 nan 0.000 0.438 63 K N 2.459 122.434 120.400 -0.709 0.000 2.409 63 K HA 0.676 4.995 4.320 -0.001 0.000 0.252 63 K C -1.496 174.707 176.600 -0.662 0.000 1.036 63 K CA -0.825 55.061 56.287 -0.668 0.000 0.871 63 K CB 2.982 35.071 32.500 -0.686 0.000 1.374 63 K HN 0.363 nan 8.250 nan 0.000 0.459 64 L N 1.242 122.345 121.223 -0.200 0.000 2.370 64 L HA 0.659 4.999 4.340 -0.001 0.000 0.266 64 L C -1.495 175.544 176.870 0.282 0.000 1.002 64 L CA -0.511 54.348 54.840 0.031 0.000 0.818 64 L CB 1.607 43.623 42.059 -0.071 0.000 1.325 64 L HN 0.754 nan 8.230 nan 0.000 0.418 65 R N 1.362 122.047 120.500 0.308 0.000 2.680 65 R HA 0.486 4.826 4.340 -0.001 0.000 0.269 65 R C -1.821 174.582 176.300 0.171 0.000 1.026 65 R CA -0.964 55.271 56.100 0.225 0.000 0.889 65 R CB 1.372 31.780 30.300 0.180 0.000 1.241 65 R HN 0.417 nan 8.270 nan 0.000 0.463 66 D N 1.282 121.756 120.400 0.122 0.000 2.313 66 D HA 0.283 4.923 4.640 -0.001 0.000 0.247 66 D C -0.682 175.661 176.300 0.071 0.000 1.094 66 D CA -0.223 53.847 54.000 0.117 0.000 0.925 66 D CB 2.378 43.233 40.800 0.091 0.000 1.188 66 D HN 0.269 nan 8.370 nan 0.000 0.430 67 V N 0.880 120.835 119.914 0.069 0.000 2.532 67 V HA 0.193 4.312 4.120 -0.001 0.000 0.294 67 V C -0.869 175.238 176.094 0.021 0.000 1.036 67 V CA -0.709 61.607 62.300 0.027 0.000 0.876 67 V CB 1.674 33.500 31.823 0.005 0.000 1.012 67 V HN 0.521 nan 8.190 nan 0.000 0.432 68 E N 6.480 126.683 120.200 0.006 0.000 2.130 68 E HA 0.537 4.886 4.350 -0.001 0.000 0.284 68 E C -0.679 175.913 176.600 -0.014 0.000 1.018 68 E CA -0.428 55.969 56.400 -0.006 0.000 0.817 68 E CB 0.829 30.522 29.700 -0.011 0.000 1.078 68 E HN 0.770 nan 8.360 nan 0.000 0.396 69 K N 3.111 123.503 120.400 -0.013 0.000 2.587 69 K HA 0.522 4.842 4.320 -0.001 0.000 0.276 69 K C -0.396 176.210 176.600 0.010 0.000 0.956 69 K CA -0.021 56.265 56.287 -0.001 0.000 0.857 69 K CB 1.603 34.101 32.500 -0.003 0.000 1.431 69 K HN 0.640 nan 8.250 nan 0.000 0.420 70 G N 1.695 110.524 108.800 0.048 0.000 1.701 70 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.057 70 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.057 70 G C -0.215 174.784 174.900 0.164 0.000 1.314 70 G CA 0.090 45.228 45.100 0.063 0.000 1.162 70 G HN 1.085 nan 8.290 nan 0.000 0.358 71 F N -0.421 119.506 119.950 -0.038 0.000 3.034 71 F HA -0.155 4.371 4.527 -0.001 0.000 0.286 71 F C 0.986 176.773 175.800 -0.021 0.000 0.804 71 F CA 2.329 60.313 58.000 -0.028 0.000 1.161 71 F CB -1.203 37.784 39.000 -0.022 0.000 1.317 71 F HN 0.742 nan 8.300 nan 0.000 0.453 72 M N -1.210 118.348 119.600 -0.071 0.000 2.146 72 M HA 0.426 4.906 4.480 -0.001 0.000 0.194 72 M C -0.067 176.181 176.300 -0.087 0.000 1.652 72 M CA 1.350 56.569 55.300 -0.136 0.000 0.986 72 M CB 0.605 33.160 32.600 -0.076 0.000 1.496 72 M HN -0.135 nan 8.290 nan 0.000 0.576 73 S N 0.700 116.375 115.700 -0.043 0.000 2.532 73 S HA 0.565 5.034 4.470 -0.001 0.000 0.299 73 S C -0.656 173.933 174.600 -0.020 0.000 1.105 73 S CA -0.756 57.427 58.200 -0.028 0.000 1.018 73 S CB 1.682 64.870 63.200 -0.019 0.000 1.021 73 S HN 0.314 nan 8.310 nan 0.000 0.483 74 S N 3.180 118.874 115.700 -0.010 0.000 2.629 74 S HA 0.148 4.617 4.470 -0.001 0.000 0.302 74 S C 0.097 174.690 174.600 -0.012 0.000 1.244 74 S CA 0.336 58.528 58.200 -0.013 0.000 1.098 74 S CB -0.160 63.065 63.200 0.040 0.000 0.858 74 S HN 0.592 nan 8.310 nan 0.000 0.502 75 K N 1.865 122.197 120.400 -0.113 0.000 2.551 75 K HA 0.438 4.758 4.320 -0.001 0.000 0.269 75 K C -1.980 174.464 176.600 -0.259 0.000 0.949 75 K CA -0.743 55.511 56.287 -0.054 0.000 0.849 75 K CB 1.238 33.726 32.500 -0.020 0.000 1.411 75 K HN 0.672 nan 8.250 nan 0.000 0.432 76 H N 2.221 121.325 119.070 0.056 0.000 2.744 76 H HA 0.447 5.002 4.556 -0.001 0.000 0.339 76 H C -0.671 174.711 175.328 0.090 0.000 1.004 76 H CA -0.659 55.436 56.048 0.077 0.000 1.257 76 H CB 1.056 30.873 29.762 0.092 0.000 1.552 76 H HN 0.231 nan 8.280 nan 0.000 0.522 77 I N 3.698 124.362 120.570 0.156 0.000 2.603 77 I HA 0.463 4.632 4.170 -0.001 0.000 0.300 77 I C -0.438 175.795 176.117 0.194 0.000 1.017 77 I CA -1.149 60.208 61.300 0.095 0.000 1.098 77 I CB 1.246 39.243 38.000 -0.005 0.000 1.279 77 I HN 0.527 nan 8.210 nan 0.000 0.437 78 F N 1.859 121.789 119.950 -0.034 0.000 2.619 78 F HA 0.928 5.454 4.527 -0.001 0.000 0.308 78 F C -1.032 174.717 175.800 -0.085 0.000 1.097 78 F CA -0.931 57.046 58.000 -0.040 0.000 0.953 78 F CB 1.549 40.532 39.000 -0.029 0.000 1.287 78 F HN 0.593 nan 8.300 nan 0.000 0.446 79 A N 3.195 126.008 122.820 -0.010 0.000 2.454 79 A HA 0.863 5.182 4.320 -0.001 0.000 0.302 79 A C -1.741 175.851 177.584 0.013 0.000 1.079 79 A CA -1.006 50.962 52.037 -0.115 0.000 0.731 79 A CB 1.634 20.612 19.000 -0.036 0.000 1.299 79 A HN 0.897 nan 8.150 nan 0.000 0.413 80 L N 1.595 122.767 121.223 -0.085 0.000 2.309 80 L HA 0.771 5.111 4.340 -0.001 0.000 0.282 80 L C -0.816 176.105 176.870 0.085 0.000 1.036 80 L CA -0.470 54.310 54.840 -0.100 0.000 0.806 80 L CB 1.187 43.117 42.059 -0.215 0.000 1.220 80 L HN 0.773 nan 8.230 nan 0.000 0.429 81 F N 0.139 120.064 119.950 -0.041 0.000 2.601 81 F HA 0.507 5.033 4.527 -0.001 0.000 0.309 81 F C -0.735 175.077 175.800 0.020 0.000 1.089 81 F CA -1.131 56.870 58.000 0.002 0.000 0.940 81 F CB 1.235 40.237 39.000 0.003 0.000 1.273 81 F HN 0.279 nan 8.300 nan 0.000 0.450 82 N N 1.363 120.155 118.700 0.152 0.000 2.434 82 N HA 0.155 4.894 4.740 -0.001 0.000 0.272 82 N C 0.808 176.420 175.510 0.170 0.000 1.040 82 N CA 0.424 53.518 53.050 0.072 0.000 0.956 82 N CB 1.879 40.426 38.487 0.099 0.000 1.108 82 N HN 0.946 nan 8.380 nan 0.000 0.481 83 T N 0.120 114.729 114.554 0.092 0.000 3.055 83 T HA 0.078 4.427 4.350 -0.001 0.000 0.265 83 T C 0.781 175.550 174.700 0.116 0.000 1.111 83 T CA 0.758 62.957 62.100 0.166 0.000 1.118 83 T CB 0.171 69.109 68.868 0.115 0.000 0.909 83 T HN 0.435 nan 8.240 nan 0.000 0.501 84 E N 0.935 121.184 120.200 0.083 0.000 2.474 84 E HA 0.260 4.609 4.350 -0.001 0.000 0.195 84 E C 0.374 177.015 176.600 0.068 0.000 1.039 84 E CA 0.154 56.593 56.400 0.066 0.000 0.881 84 E CB 0.459 30.189 29.700 0.050 0.000 0.970 84 E HN 0.707 nan 8.360 nan 0.000 0.486 85 Q N -0.557 119.294 119.800 0.085 0.000 2.495 85 Q HA 0.424 4.763 4.340 -0.001 0.000 0.287 85 Q C 0.494 176.548 176.000 0.089 0.000 1.078 85 Q CA -0.545 55.306 55.803 0.079 0.000 0.793 85 Q CB 2.350 31.138 28.738 0.083 0.000 1.459 85 Q HN -0.130 nan 8.270 nan 0.000 0.422 86 R N 0.222 120.762 120.500 0.067 0.000 2.173 86 R HA 0.127 4.467 4.340 -0.001 0.000 0.208 86 R C -0.332 176.008 176.300 0.067 0.000 1.035 86 R CA 0.734 56.867 56.100 0.056 0.000 1.004 86 R CB 0.533 30.850 30.300 0.029 0.000 0.917 86 R HN 0.481 nan 8.270 nan 0.000 0.462 87 N N 0.566 119.312 118.700 0.076 0.000 2.442 87 N HA 0.020 4.760 4.740 -0.001 0.000 0.274 87 N C 0.061 175.655 175.510 0.140 0.000 1.002 87 N CA -0.101 53.006 53.050 0.094 0.000 0.910 87 N CB 2.411 40.927 38.487 0.049 0.000 1.244 87 N HN -0.107 nan 8.380 nan 0.000 0.492 88 V N 2.871 122.896 119.914 0.185 0.000 2.667 88 V HA -0.065 4.054 4.120 -0.001 0.000 0.252 88 V C -0.468 175.807 176.094 0.302 0.000 1.065 88 V CA 1.542 63.969 62.300 0.212 0.000 1.083 88 V CB -0.391 31.552 31.823 0.200 0.000 0.692 88 V HN 0.686 nan 8.190 nan 0.000 0.468 89 Y N 0.200 120.584 120.300 0.141 0.000 2.348 89 Y HA 0.473 5.022 4.550 -0.001 0.000 0.321 89 Y C 0.126 176.132 175.900 0.177 0.000 1.163 89 Y CA -1.326 56.846 58.100 0.118 0.000 1.070 89 Y CB 0.700 39.188 38.460 0.047 0.000 1.250 89 Y HN 0.309 nan 8.280 nan 0.000 0.425 90 K N 1.507 121.814 120.400 -0.155 0.000 1.779 90 K HA -0.270 4.049 4.320 -0.001 0.000 0.128 90 K C -0.149 176.379 176.600 -0.120 0.000 1.288 90 K CA 2.106 58.270 56.287 -0.204 0.000 0.398 90 K CB -0.966 31.294 32.500 -0.400 0.000 0.609 90 K HN 0.896 nan 8.250 nan 0.000 0.874 91 D N 0.528 120.773 120.400 -0.258 0.000 2.491 91 D HA 0.093 4.732 4.640 -0.001 0.000 0.228 91 D C -0.561 175.499 176.300 -0.400 0.000 1.183 91 D CA 0.148 53.969 54.000 -0.298 0.000 0.827 91 D CB -0.352 40.255 40.800 -0.321 0.000 0.989 91 D HN 0.289 nan 8.370 nan 0.000 0.494 92 Y N 0.890 121.134 120.300 -0.093 0.000 2.326 92 Y HA 0.340 4.889 4.550 -0.001 0.000 0.337 92 Y C 1.738 177.646 175.900 0.013 0.000 1.023 92 Y CA -1.025 57.054 58.100 -0.034 0.000 1.143 92 Y CB 1.370 39.826 38.460 -0.007 0.000 1.183 92 Y HN -0.319 nan 8.280 nan 0.000 0.485 93 R N 1.554 122.127 120.500 0.122 0.000 2.081 93 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 93 R C -0.048 176.334 176.300 0.137 0.000 1.131 93 R CA 1.097 57.253 56.100 0.093 0.000 0.960 93 R CB -0.196 30.127 30.300 0.038 0.000 0.856 93 R HN 0.848 nan 8.270 nan 0.000 0.436 94 Q N -0.536 119.350 119.800 0.143 0.000 2.511 94 Q HA 0.434 4.774 4.340 -0.001 0.000 0.289 94 Q C -1.422 174.623 176.000 0.076 0.000 1.021 94 Q CA -0.958 54.922 55.803 0.130 0.000 0.785 94 Q CB 1.384 30.178 28.738 0.094 0.000 1.472 94 Q HN -0.034 nan 8.270 nan 0.000 0.411 95 L N 1.424 122.645 121.223 -0.004 0.000 2.272 95 L HA 0.376 4.715 4.340 -0.001 0.000 0.284 95 L C -0.919 175.801 176.870 -0.250 0.000 1.045 95 L CA 0.132 54.886 54.840 -0.144 0.000 0.842 95 L CB 0.928 42.861 42.059 -0.210 0.000 1.224 95 L HN 0.644 nan 8.230 nan 0.000 0.430 96 E N 5.920 125.977 120.200 -0.237 0.000 2.152 96 E HA 0.343 4.692 4.350 -0.001 0.000 0.285 96 E C -1.062 175.284 176.600 -0.424 0.000 1.043 96 E CA -0.165 56.062 56.400 -0.290 0.000 0.839 96 E CB 0.988 30.589 29.700 -0.165 0.000 1.069 96 E HN 0.554 nan 8.360 nan 0.000 0.399 97 L N 2.557 123.367 121.223 -0.687 0.000 2.313 97 L HA 0.591 4.930 4.340 -0.001 0.000 0.283 97 L C -0.179 176.329 176.870 -0.603 0.000 1.013 97 L CA -0.820 53.532 54.840 -0.812 0.000 0.816 97 L CB 1.611 42.877 42.059 -1.322 0.000 1.236 97 L HN 0.499 nan 8.230 nan 0.000 0.419 98 A N 2.719 125.351 122.820 -0.314 0.000 2.330 98 A HA 0.765 5.084 4.320 -0.001 0.000 0.327 98 A C -0.686 176.889 177.584 -0.016 0.000 1.155 98 A CA -0.397 51.577 52.037 -0.105 0.000 0.803 98 A CB 1.164 20.131 19.000 -0.053 0.000 1.208 98 A HN 0.778 nan 8.150 nan 0.000 0.477 99 C N 0.514 119.879 119.300 0.107 0.000 2.719 99 C HA 0.506 4.965 4.460 -0.001 0.000 0.327 99 C C 1.703 176.793 174.990 0.167 0.000 1.238 99 C CA -0.282 58.823 59.018 0.146 0.000 1.727 99 C CB 1.627 29.490 27.740 0.205 0.000 2.256 99 C HN 1.128 nan 8.230 nan 0.000 0.489 100 E N 0.109 120.394 120.200 0.141 0.000 2.112 100 E HA -0.055 4.294 4.350 -0.001 0.000 0.190 100 E C 0.835 177.516 176.600 0.136 0.000 0.979 100 E CA 1.174 57.657 56.400 0.138 0.000 0.814 100 E CB 0.319 30.078 29.700 0.099 0.000 0.762 100 E HN 0.887 nan 8.360 nan 0.000 0.460 101 T N -3.022 111.540 114.554 0.012 0.000 2.888 101 T HA 0.208 4.557 4.350 -0.001 0.000 0.288 101 T C 0.552 174.975 174.700 -0.461 0.000 1.063 101 T CA -0.800 61.173 62.100 -0.212 0.000 1.010 101 T CB 1.492 70.306 68.868 -0.090 0.000 1.214 101 T HN -0.132 nan 8.240 nan 0.000 0.533 102 Q N 0.004 119.416 119.800 -0.646 0.000 2.123 102 Q HA -0.036 4.303 4.340 -0.001 0.000 0.199 102 Q C 1.954 177.859 176.000 -0.158 0.000 0.966 102 Q CA 1.616 57.165 55.803 -0.423 0.000 0.845 102 Q CB -0.348 28.232 28.738 -0.263 0.000 0.907 102 Q HN 0.707 nan 8.270 nan 0.000 0.439 103 E N 0.527 120.657 120.200 -0.116 0.000 2.058 103 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 103 E C 1.773 178.363 176.600 -0.017 0.000 0.997 103 E CA 1.430 57.800 56.400 -0.051 0.000 0.801 103 E CB -0.215 29.465 29.700 -0.034 0.000 0.746 103 E HN 0.620 nan 8.360 nan 0.000 0.450 104 E N 0.580 120.787 120.200 0.012 0.000 2.106 104 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 104 E C 2.136 178.838 176.600 0.170 0.000 0.984 104 E CA 0.805 57.271 56.400 0.110 0.000 0.806 104 E CB 0.254 30.050 29.700 0.160 0.000 0.750 104 E HN -0.002 nan 8.360 nan 0.000 0.458 105 V N 1.741 121.704 119.914 0.082 0.000 2.307 105 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 105 V C 1.796 177.842 176.094 -0.080 0.000 1.045 105 V CA 2.068 64.376 62.300 0.013 0.000 1.024 105 V CB -0.450 31.391 31.823 0.030 0.000 0.651 105 V HN 0.273 nan 8.190 nan 0.000 0.449 106 D N -0.389 119.983 120.400 -0.048 0.000 2.178 106 D HA -0.135 4.504 4.640 -0.001 0.000 0.201 106 D C 2.369 178.644 176.300 -0.042 0.000 0.980 106 D CA 1.622 55.592 54.000 -0.050 0.000 0.842 106 D CB -0.178 40.601 40.800 -0.035 0.000 0.948 106 D HN 0.421 nan 8.370 nan 0.000 0.472 107 S N -0.820 114.862 115.700 -0.030 0.000 2.355 107 S HA -0.146 4.324 4.470 -0.001 0.000 0.222 107 S C 1.844 176.369 174.600 -0.125 0.000 1.031 107 S CA 0.894 59.045 58.200 -0.082 0.000 0.993 107 S CB -0.326 62.820 63.200 -0.090 0.000 0.859 107 S HN 0.344 nan 8.310 nan 0.000 0.453 108 W N 1.696 122.914 121.300 -0.136 0.000 2.388 108 W HA 0.125 4.785 4.660 -0.000 0.000 0.294 108 W C 2.529 178.984 176.519 -0.107 0.000 1.212 108 W CA 0.746 58.002 57.345 -0.149 0.000 1.271 108 W CB -0.091 29.319 29.460 -0.084 0.000 1.126 108 W HN 0.257 nan 8.180 nan 0.000 0.535 109 K N -0.130 120.298 120.400 0.047 0.000 2.063 109 K HA -0.202 4.118 4.320 -0.001 0.000 0.208 109 K C 2.170 178.816 176.600 0.077 0.000 1.048 109 K CA 1.579 57.888 56.287 0.036 0.000 0.928 109 K CB -0.597 31.853 32.500 -0.084 0.000 0.713 109 K HN 0.126 nan 8.250 nan 0.000 0.442 110 A N 0.868 123.690 122.820 0.003 0.000 1.933 110 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 110 A C 2.198 179.752 177.584 -0.049 0.000 1.175 110 A CA 1.842 53.867 52.037 -0.019 0.000 0.628 110 A CB -0.407 18.562 19.000 -0.052 0.000 0.814 110 A HN 0.179 nan 8.150 nan 0.000 0.444 111 S N -0.929 114.700 115.700 -0.118 0.000 2.368 111 S HA -0.057 4.412 4.470 -0.001 0.000 0.224 111 S C 1.555 176.061 174.600 -0.156 0.000 1.029 111 S CA 1.200 59.267 58.200 -0.221 0.000 0.988 111 S CB -0.494 62.429 63.200 -0.461 0.000 0.838 111 S HN 0.529 nan 8.310 nan 0.000 0.462 112 F N 1.659 121.612 119.950 0.004 0.000 2.216 112 F HA -0.033 4.493 4.527 -0.000 0.000 0.300 112 F C 2.112 177.845 175.800 -0.111 0.000 1.085 112 F CA 0.407 58.402 58.000 -0.007 0.000 1.326 112 F CB -0.461 38.553 39.000 0.024 0.000 1.027 112 F HN 0.169 nan 8.300 nan 0.000 0.497 113 L N 0.493 121.758 121.223 0.070 0.000 2.079 113 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 113 L C 2.253 179.092 176.870 -0.051 0.000 1.081 113 L CA 1.847 56.677 54.840 -0.016 0.000 0.752 113 L CB -0.735 41.369 42.059 0.074 0.000 0.896 113 L HN 0.163 nan 8.230 nan 0.000 0.433 114 R N -0.781 119.700 120.500 -0.032 0.000 2.237 114 R HA -0.032 4.307 4.340 -0.001 0.000 0.219 114 R C 1.709 177.983 176.300 -0.044 0.000 1.080 114 R CA 0.916 56.996 56.100 -0.033 0.000 0.995 114 R CB -0.115 30.153 30.300 -0.052 0.000 0.875 114 R HN 0.375 nan 8.270 nan 0.000 0.462 115 A N -0.113 122.675 122.820 -0.053 0.000 2.308 115 A HA 0.298 4.618 4.320 -0.001 0.000 0.217 115 A C 1.257 178.785 177.584 -0.094 0.000 1.216 115 A CA 0.563 52.580 52.037 -0.034 0.000 0.864 115 A CB 0.307 19.326 19.000 0.032 0.000 0.902 115 A HN 0.371 nan 8.150 nan 0.000 0.499 116 G N -1.376 107.271 108.800 -0.254 0.000 2.141 116 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.242 116 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.242 116 G C 0.068 174.527 174.900 -0.735 0.000 0.982 116 G CA 0.109 44.908 45.100 -0.502 0.000 0.662 116 G HN 0.807 nan 8.290 nan 0.000 0.527 117 V N 1.748 121.351 119.914 -0.519 0.000 2.320 117 V HA 0.536 4.655 4.120 -0.001 0.000 0.265 117 V C 0.088 175.944 176.094 -0.397 0.000 1.048 117 V CA -0.788 61.306 62.300 -0.343 0.000 0.865 117 V CB -0.111 31.652 31.823 -0.099 0.000 1.043 117 V HN 0.259 nan 8.190 nan 0.000 0.474 118 Y N 6.305 126.598 120.300 -0.011 0.000 2.419 118 Y HA 0.525 5.074 4.550 -0.001 0.000 0.328 118 Y C -1.791 174.104 175.900 -0.009 0.000 1.162 118 Y CA -3.152 54.949 58.100 0.002 0.000 1.174 118 Y CB 0.813 39.278 38.460 0.007 0.000 1.228 118 Y HN 0.381 nan 8.280 nan 0.000 0.473 119 P HA 0.008 nan 4.420 nan 0.000 0.272 119 P C -0.271 177.128 177.300 0.166 0.000 1.223 119 P CA -0.270 62.915 63.100 0.141 0.000 0.784 119 P CB 1.201 32.971 31.700 0.115 0.000 0.923 120 E N 0.000 120.333 120.200 0.222 0.000 2.725 120 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 120 E CA 0.000 56.555 56.400 0.258 0.000 0.976 120 E CB 0.000 29.919 29.700 0.365 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440