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 1i85_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKIQAYFNET ADLPcQFANS QNQSLSELVV FWQDQENLVL NEVYLGKEKF DATA SEQUENCE DSVHSKYMGR TSFDSDSWTL RLHNLQIKDK GLYQcIIHHK KPTGMIRIHQ DATA SEQUENCE MNSELSVLA 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.908 176.870 0.063 0.000 1.165 1 L CA 0.000 54.876 54.840 0.061 0.000 0.813 1 L CB 0.000 42.102 42.059 0.071 0.000 0.961 2 K N 5.307 125.737 120.400 0.050 0.000 2.185 2 K HA 0.761 5.081 4.320 -0.000 0.000 0.269 2 K C -1.160 175.462 176.600 0.038 0.000 0.987 2 K CA -0.635 55.681 56.287 0.047 0.000 0.865 2 K CB 1.779 34.301 32.500 0.037 0.000 1.090 2 K HN 0.428 nan 8.250 nan 0.000 0.450 3 I N -0.799 119.792 120.570 0.035 0.000 2.571 3 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 3 I C -0.896 175.229 176.117 0.013 0.000 1.115 3 I CA -0.878 60.435 61.300 0.022 0.000 1.045 3 I CB 1.815 39.825 38.000 0.016 0.000 1.238 3 I HN 0.423 nan 8.210 nan 0.000 0.424 4 Q N 3.901 123.707 119.800 0.011 0.000 2.256 4 Q HA 0.909 5.249 4.340 -0.000 0.000 0.257 4 Q C -0.658 175.349 176.000 0.011 0.000 0.936 4 Q CA -0.974 54.826 55.803 -0.005 0.000 0.903 4 Q CB 2.477 31.205 28.738 -0.018 0.000 1.263 4 Q HN 0.950 nan 8.270 nan 0.000 0.440 5 A N 2.132 124.948 122.820 -0.006 0.000 2.515 5 A HA 0.666 4.985 4.320 -0.000 0.000 0.296 5 A C -1.864 175.743 177.584 0.037 0.000 1.094 5 A CA -0.557 51.509 52.037 0.048 0.000 0.718 5 A CB 1.019 20.032 19.000 0.022 0.000 1.307 5 A HN 0.643 nan 8.150 nan 0.000 0.408 6 Y N -0.210 120.108 120.300 0.030 0.000 2.403 6 Y HA 0.464 5.014 4.550 -0.000 0.000 0.323 6 Y C 0.343 176.305 175.900 0.103 0.000 1.226 6 Y CA -0.146 57.996 58.100 0.070 0.000 1.235 6 Y CB 1.037 39.528 38.460 0.053 0.000 1.248 6 Y HN 0.641 nan 8.280 nan 0.000 0.489 7 F N 3.984 124.024 119.950 0.151 0.000 2.612 7 F HA -0.059 4.468 4.527 -0.000 0.000 0.389 7 F C 1.136 176.990 175.800 0.090 0.000 1.055 7 F CA 0.967 59.022 58.000 0.090 0.000 1.232 7 F CB -0.288 38.759 39.000 0.079 0.000 1.044 7 F HN 0.810 nan 8.300 nan 0.000 0.560 8 N N 1.864 120.263 118.700 -0.502 0.000 2.909 8 N HA -0.226 4.514 4.740 -0.000 0.000 0.242 8 N C -0.187 175.193 175.510 -0.217 0.000 0.975 8 N CA 0.811 53.537 53.050 -0.540 0.000 0.921 8 N CB -0.606 37.369 38.487 -0.853 0.000 1.112 8 N HN 0.682 nan 8.380 nan 0.000 0.581 9 E N -0.001 120.144 120.200 -0.093 0.000 2.961 9 E HA 0.387 4.737 4.350 -0.000 0.000 0.254 9 E C 0.181 176.745 176.600 -0.061 0.000 1.192 9 E CA -0.014 56.357 56.400 -0.048 0.000 1.069 9 E CB 0.564 30.279 29.700 0.024 0.000 1.338 9 E HN 0.116 nan 8.360 nan 0.000 0.596 10 T N 0.015 114.517 114.554 -0.088 0.000 2.948 10 T HA 0.697 5.047 4.350 -0.000 0.000 0.285 10 T C -0.725 173.901 174.700 -0.123 0.000 1.019 10 T CA -0.614 61.386 62.100 -0.166 0.000 1.013 10 T CB 1.471 70.144 68.868 -0.324 0.000 1.117 10 T HN 0.501 nan 8.240 nan 0.000 0.533 11 A N 1.112 123.839 122.820 -0.156 0.000 2.449 11 A HA 0.668 4.988 4.320 -0.000 0.000 0.302 11 A C -1.646 175.845 177.584 -0.155 0.000 1.048 11 A CA -0.846 51.117 52.037 -0.124 0.000 0.708 11 A CB 1.117 20.049 19.000 -0.113 0.000 1.274 11 A HN 0.710 nan 8.150 nan 0.000 0.410 12 D N 1.961 122.291 120.400 -0.117 0.000 2.454 12 D HA 0.451 5.091 4.640 -0.000 0.000 0.225 12 D C -0.745 175.497 176.300 -0.096 0.000 1.081 12 D CA -0.037 53.896 54.000 -0.111 0.000 0.864 12 D CB 1.050 41.808 40.800 -0.069 0.000 1.040 12 D HN 0.170 nan 8.370 nan 0.000 0.517 13 L N 5.124 126.253 121.223 -0.156 0.000 2.356 13 L HA 0.295 4.635 4.340 -0.000 0.000 0.282 13 L C -1.915 174.969 176.870 0.025 0.000 1.132 13 L CA -2.204 52.567 54.840 -0.115 0.000 0.923 13 L CB -0.406 41.484 42.059 -0.282 0.000 1.278 13 L HN 0.170 nan 8.230 nan 0.000 0.436 14 P HA 0.016 nan 4.420 nan 0.000 0.272 14 P C 0.541 178.069 177.300 0.381 0.000 1.230 14 P CA -0.234 62.997 63.100 0.218 0.000 0.788 14 P CB 1.681 33.474 31.700 0.154 0.000 0.949 15 c N 0.726 119.603 118.600 0.462 0.000 2.674 15 c HA 0.098 4.668 4.570 -0.000 0.000 0.276 15 c C 1.904 176.211 174.090 0.363 0.000 1.300 15 c CA 0.511 57.126 56.329 0.476 0.000 1.732 15 c CB -1.634 41.193 42.510 0.529 0.000 2.076 15 c HN 0.733 nan 8.230 nan 0.000 0.548 16 Q N -1.809 118.153 119.800 0.271 0.000 2.217 16 Q HA -0.290 4.050 4.340 -0.000 0.000 0.170 16 Q C 0.338 176.398 176.000 0.099 0.000 0.597 16 Q CA 1.202 57.118 55.803 0.189 0.000 1.426 16 Q CB -1.886 26.986 28.738 0.223 0.000 1.504 16 Q HN 0.671 nan 8.270 nan 0.000 0.860 17 F N 0.800 120.588 119.950 -0.271 0.000 2.668 17 F HA 0.182 4.709 4.527 -0.000 0.000 0.338 17 F C 0.527 175.995 175.800 -0.553 0.000 1.194 17 F CA 0.993 58.531 58.000 -0.769 0.000 1.385 17 F CB 0.501 38.913 39.000 -0.980 0.000 1.088 17 F HN 0.069 nan 8.300 nan 0.000 0.624 18 A N 4.469 126.412 122.820 -1.462 0.000 3.422 18 A HA 0.199 4.519 4.320 -0.000 0.000 0.271 18 A C -0.317 176.495 177.584 -1.287 0.000 1.104 18 A CA -0.707 50.670 52.037 -1.099 0.000 0.899 18 A CB -0.651 18.034 19.000 -0.526 0.000 1.309 18 A HN 0.745 nan 8.150 nan 0.000 0.580 19 N N 0.823 118.407 118.700 -1.859 0.000 1.670 19 N HA -0.121 4.619 4.740 -0.000 0.000 0.343 19 N C 0.905 176.098 175.510 -0.529 0.000 1.274 19 N CA 1.374 53.782 53.050 -1.070 0.000 0.788 19 N CB 0.542 38.651 38.487 -0.630 0.000 1.019 19 N HN 0.560 nan 8.380 nan 0.000 0.515 20 S N 2.644 118.149 115.700 -0.326 0.000 2.541 20 S HA 0.081 4.551 4.470 -0.000 0.000 0.219 20 S C 0.804 175.358 174.600 -0.076 0.000 1.025 20 S CA 0.082 58.181 58.200 -0.169 0.000 0.917 20 S CB 0.208 63.343 63.200 -0.109 0.000 0.859 20 S HN 0.573 nan 8.310 nan 0.000 0.584 21 Q N 2.823 122.613 119.800 -0.016 0.000 2.404 21 Q HA 0.207 4.547 4.340 -0.000 0.000 0.272 21 Q C -0.722 175.299 176.000 0.035 0.000 0.939 21 Q CA -0.186 55.633 55.803 0.027 0.000 0.945 21 Q CB -1.069 27.713 28.738 0.073 0.000 1.195 21 Q HN 0.362 nan 8.270 nan 0.000 0.415 22 N N 2.651 121.355 118.700 0.006 0.000 2.773 22 N HA -0.221 4.519 4.740 -0.000 0.000 0.313 22 N C -0.493 175.062 175.510 0.074 0.000 1.167 22 N CA 1.224 54.296 53.050 0.036 0.000 0.732 22 N CB 0.018 38.523 38.487 0.029 0.000 1.024 22 N HN 0.461 nan 8.380 nan 0.000 0.570 23 Q N 0.180 120.057 119.800 0.128 0.000 2.451 23 Q HA 0.492 4.832 4.340 -0.000 0.000 0.281 23 Q C -0.362 175.737 176.000 0.165 0.000 1.099 23 Q CA -0.932 54.934 55.803 0.105 0.000 0.806 23 Q CB 1.797 30.554 28.738 0.032 0.000 1.419 23 Q HN 0.584 nan 8.270 nan 0.000 0.427 24 S N 0.085 115.832 115.700 0.078 0.000 2.617 24 S HA 0.370 4.840 4.470 -0.000 0.000 0.283 24 S C 0.802 175.420 174.600 0.030 0.000 1.189 24 S CA -0.750 57.488 58.200 0.063 0.000 1.036 24 S CB 0.566 63.778 63.200 0.019 0.000 1.014 24 S HN 0.644 nan 8.310 nan 0.000 0.522 25 L N 1.611 122.838 121.223 0.007 0.000 2.642 25 L HA -0.045 4.294 4.340 -0.000 0.000 0.236 25 L C 2.495 179.313 176.870 -0.087 0.000 1.169 25 L CA 0.597 55.414 54.840 -0.038 0.000 0.851 25 L CB -0.698 41.327 42.059 -0.057 0.000 0.968 25 L HN 0.912 nan 8.230 nan 0.000 0.453 26 S N 0.946 116.598 115.700 -0.079 0.000 2.356 26 S HA -0.140 4.330 4.470 -0.000 0.000 0.219 26 S C 1.552 176.072 174.600 -0.134 0.000 1.036 26 S CA 0.743 58.876 58.200 -0.113 0.000 0.965 26 S CB 0.042 63.198 63.200 -0.073 0.000 0.864 26 S HN 0.671 nan 8.310 nan 0.000 0.471 27 E N 1.117 121.255 120.200 -0.103 0.000 2.321 27 E HA 0.273 4.622 4.350 -0.000 0.000 0.189 27 E C -0.141 176.357 176.600 -0.170 0.000 1.125 27 E CA -0.104 56.230 56.400 -0.110 0.000 1.005 27 E CB -0.224 29.414 29.700 -0.103 0.000 1.140 27 E HN 0.433 nan 8.360 nan 0.000 0.457 28 L N -0.164 120.980 121.223 -0.132 0.000 2.409 28 L HA 0.590 4.930 4.340 -0.000 0.000 0.255 28 L C -0.951 175.864 176.870 -0.091 0.000 1.027 28 L CA -1.509 53.270 54.840 -0.102 0.000 0.834 28 L CB 2.512 44.513 42.059 -0.097 0.000 1.426 28 L HN -0.117 nan 8.230 nan 0.000 0.411 29 V N 1.572 121.456 119.914 -0.050 0.000 2.623 29 V HA 0.553 4.673 4.120 -0.000 0.000 0.304 29 V C -0.767 175.256 176.094 -0.120 0.000 1.054 29 V CA -0.564 61.733 62.300 -0.005 0.000 0.882 29 V CB 2.382 34.302 31.823 0.162 0.000 1.002 29 V HN 0.420 nan 8.190 nan 0.000 0.424 30 V N 5.706 125.521 119.914 -0.165 0.000 2.588 30 V HA 0.769 4.889 4.120 -0.000 0.000 0.304 30 V C -0.650 175.246 176.094 -0.331 0.000 1.042 30 V CA -0.645 61.391 62.300 -0.440 0.000 0.877 30 V CB 1.378 32.874 31.823 -0.545 0.000 0.996 30 V HN 0.819 nan 8.190 nan 0.000 0.425 31 F N 0.774 120.349 119.950 -0.626 0.000 2.715 31 F HA 0.885 5.412 4.527 -0.000 0.000 0.318 31 F C -1.576 173.936 175.800 -0.480 0.000 1.141 31 F CA -1.504 56.283 58.000 -0.355 0.000 0.950 31 F CB 1.531 40.417 39.000 -0.190 0.000 1.374 31 F HN 0.422 nan 8.300 nan 0.000 0.477 32 W N 1.318 122.686 121.300 0.113 0.000 3.032 32 W HA 0.561 5.221 4.660 -0.000 0.000 0.335 32 W C -1.394 175.186 176.519 0.102 0.000 1.154 32 W CA -0.671 56.707 57.345 0.056 0.000 1.204 32 W CB 2.518 32.003 29.460 0.042 0.000 1.416 32 W HN 0.796 nan 8.180 nan 0.000 0.521 33 Q N 0.655 120.623 119.800 0.281 0.000 2.456 33 Q HA 0.438 4.778 4.340 -0.000 0.000 0.284 33 Q C -0.908 175.120 176.000 0.047 0.000 1.061 33 Q CA -0.777 55.108 55.803 0.137 0.000 0.799 33 Q CB 2.808 31.638 28.738 0.154 0.000 1.445 33 Q HN 0.359 nan 8.270 nan 0.000 0.411 34 D N 0.083 120.424 120.400 -0.099 0.000 2.560 34 D HA 0.041 4.681 4.640 -0.000 0.000 0.277 34 D C 0.719 176.925 176.300 -0.156 0.000 1.194 34 D CA -0.378 53.440 54.000 -0.304 0.000 1.092 34 D CB 0.261 40.782 40.800 -0.466 0.000 1.169 34 D HN 0.640 nan 8.370 nan 0.000 0.607 35 Q N -0.855 118.835 119.800 -0.185 0.000 2.439 35 Q HA -0.103 4.237 4.340 -0.000 0.000 0.211 35 Q C 0.508 176.485 176.000 -0.038 0.000 0.978 35 Q CA 1.105 56.857 55.803 -0.086 0.000 0.897 35 Q CB -0.008 28.683 28.738 -0.078 0.000 0.956 35 Q HN 0.534 nan 8.270 nan 0.000 0.483 36 E N -0.105 120.079 120.200 -0.027 0.000 2.624 36 E HA 0.069 4.419 4.350 -0.000 0.000 0.210 36 E C -0.584 176.038 176.600 0.037 0.000 0.997 36 E CA -0.257 56.150 56.400 0.011 0.000 0.999 36 E CB 0.595 30.306 29.700 0.018 0.000 1.040 36 E HN 0.211 nan 8.360 nan 0.000 0.469 37 N N 0.652 119.372 118.700 0.033 0.000 2.747 37 N HA -0.192 4.547 4.740 -0.000 0.000 0.249 37 N C -0.525 175.034 175.510 0.081 0.000 1.107 37 N CA 0.862 53.945 53.050 0.054 0.000 0.707 37 N CB -1.559 36.956 38.487 0.048 0.000 1.054 37 N HN 0.268 nan 8.380 nan 0.000 0.555 38 L N -0.204 121.080 121.223 0.102 0.000 2.431 38 L HA 0.590 4.930 4.340 -0.000 0.000 0.260 38 L C 0.829 177.776 176.870 0.128 0.000 1.098 38 L CA -0.932 54.020 54.840 0.186 0.000 0.800 38 L CB 1.042 43.267 42.059 0.276 0.000 1.210 38 L HN -0.208 nan 8.230 nan 0.000 0.465 39 V N 1.538 121.557 119.914 0.174 0.000 2.555 39 V HA 0.295 4.415 4.120 -0.000 0.000 0.302 39 V C 0.723 176.829 176.094 0.021 0.000 1.038 39 V CA -0.586 61.770 62.300 0.092 0.000 0.887 39 V CB 1.897 33.779 31.823 0.099 0.000 0.991 39 V HN 0.601 nan 8.190 nan 0.000 0.434 40 L N 1.792 122.945 121.223 -0.116 0.000 2.255 40 L HA 0.307 4.647 4.340 -0.000 0.000 0.196 40 L C 0.840 177.795 176.870 0.142 0.000 1.202 40 L CA 0.780 55.531 54.840 -0.147 0.000 0.819 40 L CB -0.102 41.838 42.059 -0.199 0.000 1.006 40 L HN 0.755 nan 8.230 nan 0.000 0.480 41 N N -0.128 118.683 118.700 0.186 0.000 2.312 41 N HA 0.204 4.944 4.740 -0.000 0.000 0.296 41 N C -1.566 174.076 175.510 0.220 0.000 1.193 41 N CA -0.208 52.945 53.050 0.172 0.000 0.773 41 N CB 3.187 41.740 38.487 0.110 0.000 1.435 41 N HN 0.231 nan 8.380 nan 0.000 0.484 42 E N 1.504 121.726 120.200 0.037 0.000 2.275 42 E HA 0.371 4.721 4.350 -0.000 0.000 0.270 42 E C -1.781 174.756 176.600 -0.104 0.000 0.882 42 E CA -0.677 55.732 56.400 0.016 0.000 0.758 42 E CB 1.748 31.425 29.700 -0.038 0.000 1.195 42 E HN 0.195 nan 8.360 nan 0.000 0.419 43 V N 5.304 125.155 119.914 -0.106 0.000 2.266 43 V HA 0.190 4.310 4.120 -0.000 0.000 0.271 43 V C -1.046 175.019 176.094 -0.049 0.000 1.032 43 V CA -0.671 61.525 62.300 -0.173 0.000 0.806 43 V CB 0.235 31.808 31.823 -0.417 0.000 1.052 43 V HN 0.627 nan 8.190 nan 0.000 0.449 44 Y N 4.537 124.758 120.300 -0.131 0.000 2.316 44 Y HA 0.433 4.983 4.550 -0.000 0.000 0.331 44 Y C 1.099 176.961 175.900 -0.064 0.000 1.083 44 Y CA -1.193 56.856 58.100 -0.085 0.000 1.206 44 Y CB 0.901 39.316 38.460 -0.075 0.000 1.195 44 Y HN 0.573 nan 8.280 nan 0.000 0.497 45 L N 6.234 127.035 121.223 -0.702 0.000 4.229 45 L HA -0.422 3.918 4.340 -0.000 0.000 0.495 45 L C 1.185 177.897 176.870 -0.263 0.000 1.031 45 L CA 1.273 55.783 54.840 -0.551 0.000 0.894 45 L CB -1.929 39.653 42.059 -0.795 0.000 1.841 45 L HN 1.144 nan 8.230 nan 0.000 0.980 46 G N -1.883 106.815 108.800 -0.170 0.000 2.339 46 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.209 46 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.209 46 G C 0.387 175.254 174.900 -0.054 0.000 1.015 46 G CA 0.252 45.296 45.100 -0.093 0.000 0.635 46 G HN 0.329 nan 8.290 nan 0.000 0.499 47 K N 0.406 120.780 120.400 -0.042 0.000 2.419 47 K HA 0.615 4.935 4.320 -0.000 0.000 0.246 47 K C -0.589 175.985 176.600 -0.044 0.000 1.037 47 K CA -0.529 55.751 56.287 -0.012 0.000 0.982 47 K CB 1.060 33.576 32.500 0.026 0.000 1.283 47 K HN 0.121 nan 8.250 nan 0.000 0.500 48 E N 1.446 121.596 120.200 -0.083 0.000 2.207 48 E HA 0.146 4.495 4.350 -0.000 0.000 0.250 48 E C -1.473 174.883 176.600 -0.406 0.000 0.890 48 E CA -0.361 55.889 56.400 -0.249 0.000 0.749 48 E CB 0.895 30.441 29.700 -0.256 0.000 1.193 48 E HN 0.230 nan 8.360 nan 0.000 0.423 49 K N 2.979 123.181 120.400 -0.329 0.000 2.130 49 K HA 0.317 4.636 4.320 -0.000 0.000 0.268 49 K C -0.216 176.142 176.600 -0.404 0.000 0.983 49 K CA -0.405 55.729 56.287 -0.256 0.000 0.893 49 K CB 0.944 33.375 32.500 -0.115 0.000 1.066 49 K HN 0.447 nan 8.250 nan 0.000 0.450 50 F N 0.358 120.316 119.950 0.013 0.000 2.682 50 F HA 0.091 4.618 4.527 -0.000 0.000 0.308 50 F C 0.862 176.662 175.800 -0.000 0.000 1.093 50 F CA -0.344 57.668 58.000 0.020 0.000 1.244 50 F CB 0.321 39.338 39.000 0.028 0.000 1.052 50 F HN 0.550 nan 8.300 nan 0.000 0.573 51 D N 0.444 120.917 120.400 0.121 0.000 2.218 51 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 51 D C 1.121 177.436 176.300 0.025 0.000 1.007 51 D CA 1.835 55.863 54.000 0.046 0.000 0.879 51 D CB -0.216 40.570 40.800 -0.023 0.000 0.918 51 D HN 0.075 nan 8.370 nan 0.000 0.449 52 S N -0.342 115.367 115.700 0.014 0.000 2.592 52 S HA 0.299 4.769 4.470 -0.000 0.000 0.243 52 S C -0.241 174.394 174.600 0.058 0.000 1.160 52 S CA -0.485 57.717 58.200 0.003 0.000 1.145 52 S CB 1.226 64.390 63.200 -0.059 0.000 0.909 52 S HN -0.080 nan 8.310 nan 0.000 0.487 53 V N 3.100 123.089 119.914 0.125 0.000 2.439 53 V HA 0.288 4.408 4.120 -0.000 0.000 0.282 53 V C 0.330 176.556 176.094 0.219 0.000 1.039 53 V CA -0.755 61.670 62.300 0.208 0.000 0.913 53 V CB 1.088 33.096 31.823 0.308 0.000 0.983 53 V HN 0.554 nan 8.190 nan 0.000 0.460 54 H N 3.391 122.600 119.070 0.233 0.000 2.707 54 H HA 0.074 4.630 4.556 -0.000 0.000 0.359 54 H C 1.538 176.976 175.328 0.182 0.000 1.113 54 H CA 0.692 56.873 56.048 0.221 0.000 1.422 54 H CB 1.669 31.622 29.762 0.318 0.000 1.443 54 H HN 0.841 nan 8.280 nan 0.000 0.591 55 S N 4.411 120.241 115.700 0.217 0.000 2.368 55 S HA -0.291 4.179 4.470 -0.000 0.000 0.226 55 S C 1.841 176.595 174.600 0.256 0.000 1.044 55 S CA 1.761 60.093 58.200 0.220 0.000 1.062 55 S CB -0.380 62.879 63.200 0.098 0.000 0.931 55 S HN 0.821 nan 8.310 nan 0.000 0.440 56 K N 0.285 120.861 120.400 0.294 0.000 2.281 56 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 56 K C 1.570 178.021 176.600 -0.249 0.000 1.046 56 K CA 1.651 57.854 56.287 -0.140 0.000 0.938 56 K CB -0.565 31.657 32.500 -0.462 0.000 0.737 56 K HN 0.614 nan 8.250 nan 0.000 0.458 57 Y N 0.260 120.659 120.300 0.165 0.000 2.503 57 Y HA 0.196 4.745 4.550 -0.000 0.000 0.277 57 Y C 1.032 177.018 175.900 0.144 0.000 1.102 57 Y CA -0.960 57.231 58.100 0.153 0.000 1.261 57 Y CB 0.160 38.732 38.460 0.185 0.000 1.096 57 Y HN -0.008 nan 8.280 nan 0.000 0.546 58 M N 0.730 120.494 119.600 0.273 0.000 2.248 58 M HA 0.183 4.663 4.480 -0.000 0.000 0.343 58 M C 1.281 177.632 176.300 0.086 0.000 1.243 58 M CA 0.815 56.220 55.300 0.175 0.000 1.025 58 M CB -0.087 32.575 32.600 0.104 0.000 1.759 58 M HN 0.481 nan 8.290 nan 0.000 0.452 59 G N 4.528 113.352 108.800 0.040 0.000 2.203 59 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 59 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 59 G C 0.196 175.095 174.900 -0.001 0.000 1.012 59 G CA 0.805 45.896 45.100 -0.015 0.000 0.749 59 G HN 1.097 nan 8.290 nan 0.000 0.512 60 R N -1.365 119.167 120.500 0.054 0.000 2.522 60 R HA 0.465 4.805 4.340 -0.000 0.000 0.373 60 R C -0.020 176.368 176.300 0.147 0.000 1.062 60 R CA 0.244 56.381 56.100 0.062 0.000 1.167 60 R CB -0.274 30.085 30.300 0.099 0.000 1.378 60 R HN 0.777 nan 8.270 nan 0.000 0.662 61 T N -1.822 112.787 114.554 0.091 0.000 2.731 61 T HA 0.747 5.097 4.350 -0.000 0.000 0.300 61 T C -1.015 173.732 174.700 0.078 0.000 1.283 61 T CA -0.345 61.851 62.100 0.160 0.000 1.005 61 T CB 1.978 70.917 68.868 0.119 0.000 1.420 61 T HN 0.414 nan 8.240 nan 0.000 0.503 62 S N 0.197 115.964 115.700 0.111 0.000 2.578 62 S HA 0.570 5.039 4.470 -0.000 0.000 0.285 62 S C -1.612 173.061 174.600 0.122 0.000 1.126 62 S CA -1.031 57.236 58.200 0.112 0.000 0.878 62 S CB 0.898 64.168 63.200 0.115 0.000 1.091 62 S HN 0.955 nan 8.310 nan 0.000 0.450 63 F N 2.466 122.391 119.950 -0.042 0.000 2.385 63 F HA 0.623 5.149 4.527 -0.000 0.000 0.336 63 F C 0.006 175.780 175.800 -0.044 0.000 1.100 63 F CA -0.696 57.267 58.000 -0.061 0.000 1.116 63 F CB 1.275 40.266 39.000 -0.015 0.000 1.166 63 F HN 0.785 nan 8.300 nan 0.000 0.511 64 D N 3.085 123.041 120.400 -0.740 0.000 2.460 64 D HA 0.083 4.723 4.640 -0.000 0.000 0.268 64 D C 1.014 176.657 176.300 -1.094 0.000 1.153 64 D CA 0.184 53.809 54.000 -0.626 0.000 0.929 64 D CB 0.863 41.477 40.800 -0.309 0.000 1.015 64 D HN 0.630 nan 8.370 nan 0.000 0.502 65 S N 1.995 116.950 115.700 -1.242 0.000 2.441 65 S HA -0.230 4.240 4.470 -0.000 0.000 0.242 65 S C 1.113 175.300 174.600 -0.688 0.000 1.018 65 S CA 1.061 58.615 58.200 -1.077 0.000 0.988 65 S CB 0.073 62.980 63.200 -0.489 0.000 0.778 65 S HN 0.302 nan 8.310 nan 0.000 0.498 66 D N 1.718 121.881 120.400 -0.395 0.000 2.084 66 D HA 0.030 4.670 4.640 -0.000 0.000 0.196 66 D C 1.590 177.924 176.300 0.057 0.000 0.985 66 D CA 1.519 55.436 54.000 -0.139 0.000 0.826 66 D CB -0.592 40.150 40.800 -0.098 0.000 0.978 66 D HN 0.479 nan 8.370 nan 0.000 0.456 67 S N -0.876 114.841 115.700 0.028 0.000 2.582 67 S HA 0.051 4.521 4.470 -0.000 0.000 0.234 67 S C 0.169 174.983 174.600 0.356 0.000 0.961 67 S CA -0.556 57.752 58.200 0.179 0.000 0.953 67 S CB -0.065 63.183 63.200 0.080 0.000 0.800 67 S HN 0.325 nan 8.310 nan 0.000 0.471 68 W N 2.440 123.731 121.300 -0.015 0.000 3.962 68 W HA -0.321 4.339 4.660 -0.000 0.000 0.305 68 W C 0.769 177.510 176.519 0.371 0.000 1.121 68 W CA 1.222 58.696 57.345 0.216 0.000 0.707 68 W CB -2.319 27.313 29.460 0.287 0.000 2.160 68 W HN 0.476 nan 8.180 nan 0.000 1.520 69 T N -0.952 113.784 114.554 0.303 0.000 2.900 69 T HA 0.547 4.897 4.350 -0.000 0.000 0.326 69 T C -0.075 174.681 174.700 0.094 0.000 1.145 69 T CA -0.268 61.973 62.100 0.235 0.000 0.963 69 T CB 1.886 70.798 68.868 0.073 0.000 1.512 69 T HN 0.187 nan 8.240 nan 0.000 0.552 70 L N -0.187 120.944 121.223 -0.154 0.000 2.845 70 L HA 0.386 4.726 4.340 -0.000 0.000 0.253 70 L C -0.573 176.122 176.870 -0.292 0.000 0.959 70 L CA -0.345 54.269 54.840 -0.376 0.000 1.001 70 L CB 1.382 42.726 42.059 -1.191 0.000 1.374 70 L HN 0.604 nan 8.230 nan 0.000 0.469 71 R N 2.927 123.337 120.500 -0.150 0.000 2.442 71 R HA 0.477 4.816 4.340 -0.000 0.000 0.291 71 R C -0.937 175.319 176.300 -0.074 0.000 1.069 71 R CA -0.527 55.486 56.100 -0.144 0.000 1.022 71 R CB 0.917 31.134 30.300 -0.138 0.000 0.976 71 R HN 0.503 nan 8.270 nan 0.000 0.443 72 L N 4.346 125.489 121.223 -0.133 0.000 2.298 72 L HA 0.307 4.647 4.340 -0.000 0.000 0.284 72 L C -0.866 175.985 176.870 -0.031 0.000 1.013 72 L CA -0.543 54.292 54.840 -0.008 0.000 0.824 72 L CB 0.800 42.804 42.059 -0.092 0.000 1.221 72 L HN 0.545 nan 8.230 nan 0.000 0.418 73 H N 2.726 121.788 119.070 -0.012 0.000 2.509 73 H HA 0.399 4.955 4.556 -0.000 0.000 0.359 73 H C 0.025 175.346 175.328 -0.010 0.000 1.253 73 H CA -0.102 55.938 56.048 -0.013 0.000 1.373 73 H CB 0.248 30.004 29.762 -0.009 0.000 1.555 73 H HN 0.681 nan 8.280 nan 0.000 0.586 74 N N 0.242 118.993 118.700 0.085 0.000 2.684 74 N HA -0.224 4.516 4.740 -0.000 0.000 0.284 74 N C -1.034 174.482 175.510 0.011 0.000 1.067 74 N CA -0.329 52.727 53.050 0.009 0.000 0.791 74 N CB -0.930 37.569 38.487 0.019 0.000 0.934 74 N HN 0.291 nan 8.380 nan 0.000 0.566 75 L N 0.830 122.054 121.223 0.001 0.000 2.456 75 L HA 0.063 4.403 4.340 -0.000 0.000 0.272 75 L C 1.078 178.024 176.870 0.126 0.000 1.189 75 L CA 0.322 55.197 54.840 0.057 0.000 0.846 75 L CB 0.447 42.544 42.059 0.062 0.000 1.111 75 L HN 0.381 nan 8.230 nan 0.000 0.475 76 Q N 1.726 121.624 119.800 0.163 0.000 2.427 76 Q HA 0.328 4.668 4.340 -0.000 0.000 0.232 76 Q C 0.386 176.505 176.000 0.199 0.000 1.018 76 Q CA -0.663 55.276 55.803 0.227 0.000 0.965 76 Q CB 1.439 30.250 28.738 0.121 0.000 1.232 76 Q HN 0.573 nan 8.270 nan 0.000 0.510 77 I N -2.116 118.527 120.570 0.122 0.000 3.806 77 I HA 0.144 4.314 4.170 -0.000 0.000 0.321 77 I C 0.779 176.908 176.117 0.021 0.000 1.315 77 I CA 0.491 61.806 61.300 0.025 0.000 1.148 77 I CB -0.163 37.787 38.000 -0.083 0.000 1.028 77 I HN 0.159 nan 8.210 nan 0.000 0.415 78 K N 0.422 120.847 120.400 0.042 0.000 2.436 78 K HA 0.189 4.509 4.320 -0.000 0.000 0.198 78 K C 0.947 177.584 176.600 0.061 0.000 1.174 78 K CA 0.356 56.658 56.287 0.026 0.000 0.951 78 K CB 0.158 32.655 32.500 -0.005 0.000 1.040 78 K HN 0.263 nan 8.250 nan 0.000 0.536 79 D N 1.867 122.332 120.400 0.107 0.000 2.309 79 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 79 D C -0.092 176.364 176.300 0.259 0.000 0.968 79 D CA 0.653 54.787 54.000 0.224 0.000 0.882 79 D CB 0.093 41.021 40.800 0.214 0.000 0.918 79 D HN 0.153 nan 8.370 nan 0.000 0.503 80 K N 1.276 121.765 120.400 0.149 0.000 2.253 80 K HA 0.250 4.569 4.320 -0.000 0.000 0.273 80 K C 0.615 177.293 176.600 0.129 0.000 1.118 80 K CA -0.140 56.221 56.287 0.124 0.000 1.100 80 K CB 0.332 32.867 32.500 0.058 0.000 0.932 80 K HN 0.056 nan 8.250 nan 0.000 0.433 81 G N 1.679 110.604 108.800 0.208 0.000 2.570 81 G HA2 0.330 4.290 3.960 -0.000 0.000 0.310 81 G HA3 0.330 4.290 3.960 -0.000 0.000 0.310 81 G C -1.876 173.113 174.900 0.147 0.000 1.266 81 G CA -0.944 44.221 45.100 0.109 0.000 0.825 81 G HN 0.384 nan 8.290 nan 0.000 0.483 82 L N 0.774 121.992 121.223 -0.008 0.000 2.280 82 L HA 0.699 5.039 4.340 -0.000 0.000 0.287 82 L C -1.280 175.551 176.870 -0.064 0.000 1.023 82 L CA -0.891 53.979 54.840 0.050 0.000 0.819 82 L CB 0.726 42.800 42.059 0.025 0.000 1.212 82 L HN 0.531 nan 8.230 nan 0.000 0.420 83 Y N 2.707 123.060 120.300 0.089 0.000 2.446 83 Y HA 0.489 5.039 4.550 -0.000 0.000 0.338 83 Y C -0.255 175.723 175.900 0.130 0.000 1.055 83 Y CA -0.759 57.410 58.100 0.115 0.000 1.101 83 Y CB 1.858 40.397 38.460 0.132 0.000 1.221 83 Y HN 0.486 nan 8.280 nan 0.000 0.460 84 Q N 1.074 121.037 119.800 0.272 0.000 2.323 84 Q HA 0.618 4.958 4.340 -0.000 0.000 0.271 84 Q C -1.516 174.517 176.000 0.056 0.000 1.048 84 Q CA -0.780 55.114 55.803 0.152 0.000 0.792 84 Q CB 2.021 30.793 28.738 0.056 0.000 1.280 84 Q HN 0.718 nan 8.270 nan 0.000 0.441 85 c N 4.188 122.759 118.600 -0.048 0.000 2.388 85 c HA 0.745 5.315 4.570 -0.000 0.000 0.362 85 c C -0.382 173.404 174.090 -0.506 0.000 1.266 85 c CA -0.259 55.769 56.329 -0.502 0.000 2.028 85 c CB -0.546 41.805 42.510 -0.265 0.000 2.440 85 c HN 0.879 nan 8.230 nan 0.000 0.547 86 I N 5.543 125.574 120.570 -0.898 0.000 2.730 86 I HA 0.583 4.753 4.170 -0.000 0.000 0.298 86 I C -0.736 174.823 176.117 -0.930 0.000 1.089 86 I CA -0.610 60.194 61.300 -0.826 0.000 1.041 86 I CB 1.933 39.309 38.000 -1.039 0.000 1.235 86 I HN 0.455 nan 8.210 nan 0.000 0.423 87 I N 3.663 123.913 120.570 -0.534 0.000 2.548 87 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 87 I C -0.888 175.170 176.117 -0.098 0.000 1.103 87 I CA -0.420 60.613 61.300 -0.445 0.000 1.049 87 I CB 1.797 39.449 38.000 -0.580 0.000 1.232 87 I HN 0.560 nan 8.210 nan 0.000 0.429 88 H N 3.562 122.581 119.070 -0.086 0.000 2.567 88 H HA 0.384 4.940 4.556 -0.000 0.000 0.345 88 H C -0.764 174.603 175.328 0.065 0.000 1.169 88 H CA -0.885 55.181 56.048 0.030 0.000 1.227 88 H CB 2.145 31.974 29.762 0.112 0.000 1.607 88 H HN 0.448 nan 8.280 nan 0.000 0.534 89 H N 2.467 121.606 119.070 0.116 0.000 2.643 89 H HA 0.092 4.648 4.556 -0.000 0.000 0.259 89 H C -0.441 174.920 175.328 0.056 0.000 1.298 89 H CA -0.894 55.191 56.048 0.062 0.000 1.301 89 H CB 0.059 29.847 29.762 0.045 0.000 1.422 89 H HN 0.532 nan 8.280 nan 0.000 0.521 90 K N 5.217 125.824 120.400 0.344 0.000 2.046 90 K HA 0.002 4.322 4.320 -0.000 0.000 0.248 90 K C -0.111 176.621 176.600 0.219 0.000 1.123 90 K CA 0.106 56.523 56.287 0.218 0.000 1.145 90 K CB -0.020 32.560 32.500 0.134 0.000 1.028 90 K HN 0.530 nan 8.250 nan 0.000 0.354 91 K N 2.801 123.243 120.400 0.070 0.000 2.731 91 K HA 0.110 4.430 4.320 -0.000 0.000 0.284 91 K C -1.676 174.929 176.600 0.007 0.000 1.027 91 K CA -1.510 54.756 56.287 -0.035 0.000 1.040 91 K CB 0.101 32.470 32.500 -0.219 0.000 1.334 91 K HN 0.214 nan 8.250 nan 0.000 0.498 92 P HA -0.060 nan 4.420 nan 0.000 0.220 92 P C 1.140 178.436 177.300 -0.006 0.000 1.154 92 P CA 1.043 64.145 63.100 0.003 0.000 0.837 92 P CB 0.066 31.768 31.700 0.002 0.000 0.815 93 T N -3.269 111.270 114.554 -0.025 0.000 2.849 93 T HA 0.176 4.526 4.350 -0.000 0.000 0.270 93 T C 0.956 175.642 174.700 -0.022 0.000 1.066 93 T CA 1.061 63.144 62.100 -0.027 0.000 1.130 93 T CB -0.887 67.955 68.868 -0.043 0.000 0.864 93 T HN 0.266 nan 8.240 nan 0.000 0.481 94 G N 0.151 108.939 108.800 -0.021 0.000 2.317 94 G HA2 0.244 4.204 3.960 -0.000 0.000 0.445 94 G HA3 0.244 4.204 3.960 -0.000 0.000 0.445 94 G C -0.784 174.109 174.900 -0.010 0.000 1.486 94 G CA -0.795 44.301 45.100 -0.008 0.000 0.991 94 G HN 0.422 nan 8.290 nan 0.000 0.660 95 M N 0.481 120.091 119.600 0.016 0.000 2.248 95 M HA 0.384 4.864 4.480 -0.000 0.000 0.345 95 M C 0.205 176.474 176.300 -0.051 0.000 1.243 95 M CA 0.834 56.151 55.300 0.028 0.000 1.090 95 M CB 0.227 32.873 32.600 0.077 0.000 1.683 95 M HN 0.382 nan 8.290 nan 0.000 0.450 96 I N 1.982 122.528 120.570 -0.039 0.000 2.619 96 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 96 I C -0.191 175.894 176.117 -0.052 0.000 1.100 96 I CA -0.951 60.301 61.300 -0.079 0.000 1.043 96 I CB 2.203 40.173 38.000 -0.051 0.000 1.239 96 I HN 0.636 nan 8.210 nan 0.000 0.420 97 R N 5.092 125.520 120.500 -0.121 0.000 2.590 97 R HA 0.326 4.666 4.340 -0.000 0.000 0.274 97 R C 0.598 176.935 176.300 0.062 0.000 1.061 97 R CA 0.292 56.403 56.100 0.019 0.000 1.081 97 R CB 0.635 30.931 30.300 -0.007 0.000 0.984 97 R HN 0.842 nan 8.270 nan 0.000 0.448 98 I N -0.895 119.729 120.570 0.091 0.000 4.557 98 I HA 0.347 4.517 4.170 -0.000 0.000 0.333 98 I C -0.544 175.648 176.117 0.126 0.000 1.332 98 I CA -0.341 61.015 61.300 0.094 0.000 1.240 98 I CB 0.645 38.715 38.000 0.117 0.000 1.312 98 I HN 0.520 nan 8.210 nan 0.000 0.457 99 H N 1.954 120.976 119.070 -0.079 0.000 3.094 99 H HA 0.404 4.959 4.556 -0.000 0.000 0.335 99 H C -2.222 173.019 175.328 -0.145 0.000 1.254 99 H CA -0.248 55.742 56.048 -0.097 0.000 1.240 99 H CB 2.149 31.807 29.762 -0.173 0.000 1.936 99 H HN 0.268 nan 8.280 nan 0.000 0.536 100 Q N 5.298 124.746 119.800 -0.587 0.000 2.418 100 Q HA 0.252 4.592 4.340 -0.000 0.000 0.240 100 Q C -1.877 173.884 176.000 -0.398 0.000 0.859 100 Q CA -0.636 54.950 55.803 -0.361 0.000 0.916 100 Q CB 1.411 30.037 28.738 -0.188 0.000 1.448 100 Q HN 0.588 nan 8.270 nan 0.000 0.439 101 M N 2.462 121.928 119.600 -0.223 0.000 2.530 101 M HA 0.493 4.973 4.480 -0.000 0.000 0.307 101 M C -0.873 175.446 176.300 0.031 0.000 1.161 101 M CA -0.674 54.581 55.300 -0.074 0.000 0.903 101 M CB 1.868 34.509 32.600 0.068 0.000 1.711 101 M HN 0.505 nan 8.290 nan 0.000 0.451 102 N N 0.129 118.857 118.700 0.047 0.000 2.443 102 N HA 0.741 5.481 4.740 -0.000 0.000 0.293 102 N C -1.283 174.298 175.510 0.118 0.000 1.159 102 N CA -0.406 52.696 53.050 0.087 0.000 0.904 102 N CB 1.593 40.114 38.487 0.057 0.000 1.214 102 N HN 0.484 nan 8.380 nan 0.000 0.513 103 S N -0.525 115.269 115.700 0.156 0.000 2.533 103 S HA 0.294 4.764 4.470 -0.000 0.000 0.271 103 S C -1.283 173.424 174.600 0.177 0.000 1.143 103 S CA -0.845 57.446 58.200 0.153 0.000 0.891 103 S CB 2.038 65.337 63.200 0.165 0.000 1.105 103 S HN 0.573 nan 8.310 nan 0.000 0.468 104 E N 1.239 121.519 120.200 0.134 0.000 2.204 104 E HA 0.590 4.940 4.350 -0.000 0.000 0.276 104 E C -1.627 175.054 176.600 0.135 0.000 0.974 104 E CA -0.782 55.700 56.400 0.138 0.000 0.815 104 E CB 0.957 30.709 29.700 0.086 0.000 1.119 104 E HN 0.410 nan 8.360 nan 0.000 0.393 105 L N 3.379 124.708 121.223 0.177 0.000 2.342 105 L HA 0.385 4.725 4.340 -0.000 0.000 0.276 105 L C -1.365 175.564 176.870 0.097 0.000 0.997 105 L CA -0.187 54.733 54.840 0.133 0.000 0.838 105 L CB 1.643 43.814 42.059 0.188 0.000 1.224 105 L HN 0.352 nan 8.230 nan 0.000 0.416 106 S N 4.179 119.905 115.700 0.043 0.000 2.448 106 S HA 0.522 4.992 4.470 -0.000 0.000 0.320 106 S C -0.414 174.172 174.600 -0.023 0.000 1.071 106 S CA -0.539 57.666 58.200 0.008 0.000 1.113 106 S CB 1.231 64.422 63.200 -0.014 0.000 0.972 106 S HN 0.364 nan 8.310 nan 0.000 0.465 107 V N 5.595 125.501 119.914 -0.014 0.000 2.334 107 V HA 0.240 4.360 4.120 -0.000 0.000 0.267 107 V C 0.013 176.045 176.094 -0.102 0.000 1.040 107 V CA -0.489 61.797 62.300 -0.022 0.000 0.866 107 V CB 0.299 32.154 31.823 0.053 0.000 1.019 107 V HN 0.745 nan 8.190 nan 0.000 0.468 108 L N 5.352 126.410 121.223 -0.274 0.000 2.385 108 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 108 L C 1.024 177.734 176.870 -0.267 0.000 1.106 108 L CA 0.131 54.680 54.840 -0.486 0.000 0.856 108 L CB 0.619 41.955 42.059 -1.205 0.000 1.186 108 L HN 0.754 nan 8.230 nan 0.000 0.453 109 A N 0.000 122.763 122.820 -0.095 0.000 2.254 109 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 109 A CA 0.000 52.044 52.037 0.012 0.000 0.836 109 A CB 0.000 18.919 19.000 -0.135 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486