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 1ylx_1_B DATA FIRST_RESID 2 DATA SEQUENCE EFAPRSVVIE EFIDTLEPXX EAYGLDQVGI FEEHGEGNRY YVGYTINKDD DATA SEQUENCE EXITIHXPFV KNERGELALE KQEWTVRKDG REKKGFHSLQ EAXEEVIHS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.485 176.600 -0.192 0.000 1.382 2 E CA 0.000 56.339 56.400 -0.102 0.000 0.976 2 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 3 F N 1.719 121.673 119.950 0.007 0.000 2.379 3 F HA 0.740 5.268 4.527 0.001 0.000 0.332 3 F C 0.682 176.479 175.800 -0.004 0.000 1.096 3 F CA -0.203 57.798 58.000 0.001 0.000 1.105 3 F CB 1.517 40.506 39.000 -0.018 0.000 1.189 3 F HN 0.467 nan 8.300 nan 0.000 0.515 4 A N 3.487 126.406 122.820 0.166 0.000 2.539 4 A HA 0.769 5.090 4.320 0.001 0.000 0.296 4 A C -2.937 174.670 177.584 0.039 0.000 1.073 4 A CA -2.052 50.034 52.037 0.081 0.000 0.700 4 A CB 1.417 20.448 19.000 0.052 0.000 1.296 4 A HN 0.423 nan 8.150 nan 0.000 0.405 5 P HA 0.076 nan 4.420 nan 0.000 0.267 5 P C 0.914 178.170 177.300 -0.072 0.000 1.200 5 P CA -0.104 62.975 63.100 -0.034 0.000 0.772 5 P CB 0.523 32.208 31.700 -0.025 0.000 0.855 6 R N 2.614 123.036 120.500 -0.131 0.000 2.103 6 R HA -0.199 4.141 4.340 0.001 0.000 0.242 6 R C 1.925 178.154 176.300 -0.118 0.000 1.142 6 R CA 2.638 58.621 56.100 -0.195 0.000 0.960 6 R CB -0.816 29.335 30.300 -0.248 0.000 0.858 6 R HN 0.595 nan 8.270 nan 0.000 0.439 7 S N -0.243 115.415 115.700 -0.070 0.000 2.400 7 S HA -0.110 4.361 4.470 0.001 0.000 0.232 7 S C 2.042 176.638 174.600 -0.006 0.000 1.025 7 S CA 1.462 59.643 58.200 -0.031 0.000 0.993 7 S CB -0.524 62.665 63.200 -0.018 0.000 0.808 7 S HN 0.202 nan 8.310 nan 0.000 0.478 8 V N 1.537 121.447 119.914 -0.007 0.000 2.358 8 V HA -0.106 4.015 4.120 0.001 0.000 0.246 8 V C 2.677 178.796 176.094 0.041 0.000 1.047 8 V CA 1.558 63.869 62.300 0.019 0.000 1.035 8 V CB -0.732 31.102 31.823 0.018 0.000 0.658 8 V HN 0.468 nan 8.190 nan 0.000 0.452 9 V N -0.089 119.834 119.914 0.015 0.000 2.295 9 V HA -0.222 3.899 4.120 0.001 0.000 0.246 9 V C 2.342 178.534 176.094 0.163 0.000 1.049 9 V CA 1.668 64.005 62.300 0.061 0.000 1.024 9 V CB -0.527 31.222 31.823 -0.124 0.000 0.648 9 V HN 0.371 nan 8.190 nan 0.000 0.447 10 I N -0.028 120.571 120.570 0.050 0.000 2.208 10 I HA -0.180 3.991 4.170 0.001 0.000 0.245 10 I C 2.632 178.850 176.117 0.169 0.000 1.097 10 I CA 1.528 62.876 61.300 0.080 0.000 1.363 10 I CB -1.264 36.739 38.000 0.005 0.000 1.051 10 I HN 0.377 nan 8.210 nan 0.000 0.413 11 E N 0.506 120.776 120.200 0.117 0.000 2.160 11 E HA -0.257 4.093 4.350 0.001 0.000 0.195 11 E C 2.042 178.726 176.600 0.140 0.000 0.991 11 E CA 1.046 57.515 56.400 0.114 0.000 0.810 11 E CB -0.180 29.564 29.700 0.073 0.000 0.742 11 E HN 0.584 nan 8.360 nan 0.000 0.466 12 E N -0.441 119.847 120.200 0.148 0.000 2.072 12 E HA -0.141 4.209 4.350 0.001 0.000 0.191 12 E C 1.810 178.471 176.600 0.101 0.000 0.985 12 E CA 0.667 57.124 56.400 0.095 0.000 0.801 12 E CB -0.105 29.625 29.700 0.051 0.000 0.750 12 E HN 0.159 nan 8.360 nan 0.000 0.452 13 F N 0.497 120.528 119.950 0.136 0.000 2.186 13 F HA -0.065 4.463 4.527 0.001 0.000 0.299 13 F C 2.093 178.081 175.800 0.313 0.000 1.090 13 F CA 0.814 58.941 58.000 0.212 0.000 1.307 13 F CB -0.022 38.983 39.000 0.009 0.000 1.019 13 F HN 0.065 nan 8.300 nan 0.000 0.489 14 I N -0.160 120.632 120.570 0.370 0.000 2.286 14 I HA -0.280 3.890 4.170 0.001 0.000 0.248 14 I C 1.762 178.003 176.117 0.207 0.000 1.115 14 I CA 1.194 62.660 61.300 0.278 0.000 1.392 14 I CB -0.445 37.666 38.000 0.185 0.000 1.065 14 I HN 0.065 nan 8.210 nan 0.000 0.418 15 D N 0.214 120.713 120.400 0.165 0.000 2.218 15 D HA -0.130 4.511 4.640 0.001 0.000 0.204 15 D C 2.004 178.368 176.300 0.106 0.000 0.976 15 D CA 1.325 55.392 54.000 0.111 0.000 0.853 15 D CB -0.121 40.728 40.800 0.082 0.000 0.939 15 D HN 0.279 nan 8.370 nan 0.000 0.481 16 T N 0.751 115.396 114.554 0.152 0.000 3.065 16 T HA 0.022 4.373 4.350 0.001 0.000 0.252 16 T C 1.731 176.472 174.700 0.068 0.000 1.099 16 T CA -0.294 61.878 62.100 0.121 0.000 1.063 16 T CB 0.200 69.168 68.868 0.167 0.000 0.948 16 T HN -0.007 nan 8.240 nan 0.000 0.506 17 L N 2.270 123.566 121.223 0.120 0.000 1.956 17 L HA -0.126 4.215 4.340 0.001 0.000 0.216 17 L C 2.430 179.287 176.870 -0.022 0.000 1.073 17 L CA 2.090 56.940 54.840 0.017 0.000 0.762 17 L CB -0.684 41.467 42.059 0.153 0.000 0.889 17 L HN 0.087 nan 8.230 nan 0.000 0.433 18 E N -0.330 119.882 120.200 0.021 0.000 2.058 18 E HA -0.065 4.286 4.350 0.001 0.000 0.194 18 E C -1.249 175.347 176.600 -0.007 0.000 0.997 18 E CA 0.505 56.910 56.400 0.009 0.000 0.801 18 E CB -1.411 28.301 29.700 0.021 0.000 0.746 18 E HN 0.401 nan 8.360 nan 0.000 0.450 23 A N 0.465 123.199 122.820 -0.143 0.000 1.940 23 A HA -0.109 4.212 4.320 0.001 0.000 0.219 23 A C 1.357 178.663 177.584 -0.463 0.000 1.176 23 A CA 1.601 53.444 52.037 -0.325 0.000 0.631 23 A CB -0.564 18.167 19.000 -0.447 0.000 0.814 23 A HN 0.414 nan 8.150 nan 0.000 0.446 24 Y N -0.798 119.456 120.300 -0.077 0.000 2.485 24 Y HA 0.385 4.936 4.550 0.002 0.000 0.260 24 Y C 1.619 177.472 175.900 -0.077 0.000 1.173 24 Y CA -0.213 57.837 58.100 -0.084 0.000 1.252 24 Y CB -0.145 38.248 38.460 -0.112 0.000 1.123 24 Y HN 0.400 nan 8.280 nan 0.000 0.524 25 G N 1.524 110.336 108.800 0.020 0.000 2.338 25 G HA2 -0.289 3.671 3.960 0.001 0.000 0.296 25 G HA3 -0.289 3.671 3.960 0.001 0.000 0.296 25 G C -0.284 174.622 174.900 0.011 0.000 1.040 25 G CA 0.023 45.126 45.100 0.004 0.000 1.004 25 G HN 0.309 nan 8.290 nan 0.000 0.509 26 L N -0.631 120.602 121.223 0.017 0.000 2.307 26 L HA 0.446 4.786 4.340 0.001 0.000 0.282 26 L C 1.253 178.120 176.870 -0.005 0.000 1.051 26 L CA -0.540 54.300 54.840 -0.000 0.000 0.804 26 L CB 1.437 43.490 42.059 -0.011 0.000 1.197 26 L HN 0.218 nan 8.230 nan 0.000 0.431 27 D N 0.980 121.376 120.400 -0.006 0.000 2.301 27 D HA -0.057 4.583 4.640 0.001 0.000 0.206 27 D C 0.370 176.672 176.300 0.003 0.000 0.979 27 D CA 0.730 54.729 54.000 -0.002 0.000 0.874 27 D CB 0.648 41.447 40.800 -0.003 0.000 0.968 27 D HN 0.539 nan 8.370 nan 0.000 0.510 28 Q N 0.537 120.339 119.800 0.003 0.000 2.350 28 Q HA 0.497 4.838 4.340 0.001 0.000 0.255 28 Q C -2.101 173.911 176.000 0.020 0.000 0.951 28 Q CA -0.569 55.243 55.803 0.014 0.000 0.751 28 Q CB 1.632 30.379 28.738 0.015 0.000 1.296 28 Q HN -0.075 nan 8.270 nan 0.000 0.453 29 V N 1.952 121.885 119.914 0.033 0.000 2.925 29 V HA 0.950 5.071 4.120 0.001 0.000 0.311 29 V C 0.056 176.216 176.094 0.110 0.000 1.104 29 V CA -0.376 61.958 62.300 0.056 0.000 0.954 29 V CB 2.121 33.946 31.823 0.003 0.000 1.022 29 V HN 0.784 nan 8.190 nan 0.000 0.427 30 G N 2.207 111.112 108.800 0.176 0.000 2.725 30 G HA2 0.702 4.663 3.960 0.001 0.000 0.288 30 G HA3 0.702 4.663 3.960 0.001 0.000 0.288 30 G C -1.391 173.697 174.900 0.313 0.000 1.399 30 G CA -0.809 44.416 45.100 0.208 0.000 0.859 30 G HN 0.412 nan 8.290 nan 0.000 0.479 31 I N 0.671 121.392 120.570 0.253 0.000 2.474 31 I HA 0.345 4.516 4.170 0.001 0.000 0.287 31 I C -0.535 175.678 176.117 0.162 0.000 1.048 31 I CA -0.445 60.970 61.300 0.192 0.000 1.383 31 I CB 0.899 38.959 38.000 0.100 0.000 1.412 31 I HN 0.381 nan 8.210 nan 0.000 0.531 32 F N 6.148 126.065 119.950 -0.056 0.000 2.495 32 F HA 0.551 5.079 4.527 0.001 0.000 0.327 32 F C -0.457 175.255 175.800 -0.146 0.000 1.103 32 F CA -0.352 57.613 58.000 -0.058 0.000 0.949 32 F CB 1.355 40.357 39.000 0.004 0.000 1.142 32 F HN 0.519 nan 8.300 nan 0.000 0.457 33 E N 4.147 123.749 120.200 -0.996 0.000 2.331 33 E HA 0.340 4.690 4.350 0.001 0.000 0.275 33 E C -1.603 174.353 176.600 -1.073 0.000 0.895 33 E CA -0.963 54.892 56.400 -0.908 0.000 0.753 33 E CB 2.645 32.088 29.700 -0.429 0.000 1.216 33 E HN 0.624 nan 8.360 nan 0.000 0.434 34 E N 1.144 120.791 120.200 -0.921 0.000 2.308 34 E HA 0.249 4.599 4.350 0.001 0.000 0.275 34 E C -1.350 174.970 176.600 -0.466 0.000 0.890 34 E CA -0.580 55.513 56.400 -0.511 0.000 0.754 34 E CB 1.639 31.149 29.700 -0.316 0.000 1.207 34 E HN 0.457 nan 8.360 nan 0.000 0.426 35 H N 1.779 120.566 119.070 -0.473 0.000 2.640 35 H HA 0.314 4.870 4.556 0.001 0.000 0.297 35 H C 0.328 175.615 175.328 -0.069 0.000 1.073 35 H CA -0.809 55.054 56.048 -0.308 0.000 1.305 35 H CB 1.342 31.043 29.762 -0.103 0.000 1.404 35 H HN 0.552 nan 8.280 nan 0.000 0.459 36 G N 2.567 111.438 108.800 0.119 0.000 2.537 36 G HA2 0.133 4.093 3.960 0.001 0.000 0.297 36 G HA3 0.133 4.093 3.960 0.001 0.000 0.297 36 G C -0.167 174.814 174.900 0.135 0.000 1.310 36 G CA -0.715 44.512 45.100 0.212 0.000 1.027 36 G HN 0.596 nan 8.290 nan 0.000 0.505 37 E N -0.730 119.548 120.200 0.129 0.000 2.390 37 E HA 0.370 4.721 4.350 0.001 0.000 0.261 37 E C 0.907 177.553 176.600 0.078 0.000 1.076 37 E CA 0.568 57.021 56.400 0.089 0.000 0.905 37 E CB 0.554 30.300 29.700 0.078 0.000 0.984 37 E HN 0.873 nan 8.360 nan 0.000 0.427 38 G N 2.916 111.752 108.800 0.060 0.000 2.386 38 G HA2 -0.389 3.572 3.960 0.001 0.000 0.295 38 G HA3 -0.389 3.572 3.960 0.001 0.000 0.295 38 G C 0.142 175.071 174.900 0.049 0.000 0.979 38 G CA 0.928 46.058 45.100 0.050 0.000 1.193 38 G HN 0.955 nan 8.290 nan 0.000 0.508 39 N N -1.993 116.739 118.700 0.054 0.000 2.693 39 N HA -0.213 4.527 4.740 0.001 0.000 0.249 39 N C 0.840 176.380 175.510 0.050 0.000 1.119 39 N CA 1.091 54.173 53.050 0.052 0.000 0.717 39 N CB -0.292 38.216 38.487 0.035 0.000 1.071 39 N HN 0.765 nan 8.380 nan 0.000 0.555 40 R N 0.052 120.572 120.500 0.032 0.000 2.500 40 R HA 0.520 4.860 4.340 0.001 0.000 0.277 40 R C -0.835 175.384 176.300 -0.134 0.000 1.026 40 R CA -0.144 55.917 56.100 -0.065 0.000 1.058 40 R CB 0.927 31.191 30.300 -0.060 0.000 1.078 40 R HN 0.133 nan 8.270 nan 0.000 0.509 41 Y N 0.971 120.953 120.300 -0.530 0.000 2.534 41 Y HA 0.343 4.894 4.550 0.002 0.000 0.345 41 Y C -1.519 173.933 175.900 -0.746 0.000 1.031 41 Y CA -0.793 56.990 58.100 -0.528 0.000 1.022 41 Y CB 1.688 39.961 38.460 -0.311 0.000 1.292 41 Y HN 0.441 nan 8.280 nan 0.000 0.459 42 Y N 2.965 123.156 120.300 -0.182 0.000 2.391 42 Y HA 0.721 5.272 4.550 0.002 0.000 0.341 42 Y C -0.999 174.792 175.900 -0.183 0.000 0.965 42 Y CA -1.246 56.825 58.100 -0.049 0.000 1.067 42 Y CB 1.890 40.211 38.460 -0.232 0.000 1.199 42 Y HN 0.297 nan 8.280 nan 0.000 0.450 43 V N 2.076 122.051 119.914 0.101 0.000 2.709 43 V HA 0.988 5.109 4.120 0.001 0.000 0.308 43 V C 0.008 175.925 176.094 -0.296 0.000 1.062 43 V CA -0.271 61.831 62.300 -0.330 0.000 0.901 43 V CB 1.481 32.779 31.823 -0.875 0.000 1.003 43 V HN 1.040 nan 8.190 nan 0.000 0.425 44 G N 2.493 111.111 108.800 -0.303 0.000 2.512 44 G HA2 0.519 4.480 3.960 0.001 0.000 0.186 44 G HA3 0.519 4.480 3.960 0.001 0.000 0.186 44 G C -2.274 172.516 174.900 -0.183 0.000 1.189 44 G CA -0.355 44.698 45.100 -0.078 0.000 0.994 44 G HN 0.402 nan 8.290 nan 0.000 0.506 45 Y N -0.472 120.067 120.300 0.399 0.000 2.545 45 Y HA 0.724 5.275 4.550 0.001 0.000 0.348 45 Y C -0.023 175.947 175.900 0.117 0.000 1.002 45 Y CA -0.766 57.491 58.100 0.260 0.000 1.039 45 Y CB 2.662 41.255 38.460 0.223 0.000 1.271 45 Y HN 0.405 nan 8.280 nan 0.000 0.467 46 T N 3.914 118.634 114.554 0.277 0.000 2.812 46 T HA 0.606 4.957 4.350 0.001 0.000 0.282 46 T C -0.570 174.188 174.700 0.098 0.000 0.990 46 T CA -0.484 61.685 62.100 0.115 0.000 0.960 46 T CB 0.408 69.344 68.868 0.113 0.000 0.948 46 T HN 0.358 nan 8.240 nan 0.000 0.438 47 I N 3.753 124.342 120.570 0.031 0.000 2.377 47 I HA 0.358 4.528 4.170 0.001 0.000 0.293 47 I C 0.232 176.344 176.117 -0.008 0.000 0.987 47 I CA -0.862 60.438 61.300 -0.000 0.000 1.185 47 I CB 1.229 39.199 38.000 -0.049 0.000 1.341 47 I HN 0.430 nan 8.210 nan 0.000 0.455 48 N N 7.235 125.935 118.700 -0.001 0.000 2.527 48 N HA 0.142 4.882 4.740 0.001 0.000 0.236 48 N C -0.905 174.596 175.510 -0.016 0.000 0.999 48 N CA -0.300 52.748 53.050 -0.004 0.000 0.935 48 N CB 0.933 39.425 38.487 0.008 0.000 1.132 48 N HN 0.548 nan 8.380 nan 0.000 0.511 49 K N 3.486 123.871 120.400 -0.026 0.000 2.414 49 K HA 0.151 4.472 4.320 0.001 0.000 0.251 49 K C -0.972 175.613 176.600 -0.025 0.000 1.037 49 K CA -0.283 55.985 56.287 -0.032 0.000 0.980 49 K CB 0.137 32.608 32.500 -0.049 0.000 1.280 49 K HN 0.443 nan 8.250 nan 0.000 0.451 50 D N 4.393 124.782 120.400 -0.019 0.000 2.737 50 D HA -0.192 4.448 4.640 0.001 0.000 0.238 50 D C -0.626 175.667 176.300 -0.013 0.000 1.157 50 D CA 1.738 55.729 54.000 -0.015 0.000 0.694 50 D CB -0.616 40.173 40.800 -0.017 0.000 1.021 50 D HN 0.897 nan 8.370 nan 0.000 0.420 51 D N -2.067 118.327 120.400 -0.009 0.000 2.946 51 D HA -0.228 4.413 4.640 0.001 0.000 0.202 51 D C 0.538 176.833 176.300 -0.009 0.000 1.068 51 D CA 1.647 55.643 54.000 -0.006 0.000 1.011 51 D CB -0.674 40.122 40.800 -0.005 0.000 1.105 51 D HN 0.715 nan 8.370 nan 0.000 0.425 55 T N 6.484 120.955 114.554 -0.137 0.000 2.829 55 T HA 0.784 5.135 4.350 0.001 0.000 0.280 55 T C -0.459 174.155 174.700 -0.143 0.000 0.999 55 T CA -0.482 61.493 62.100 -0.208 0.000 0.983 55 T CB 1.599 70.161 68.868 -0.510 0.000 0.968 55 T HN 0.501 nan 8.240 nan 0.000 0.446 56 I N 1.352 121.915 120.570 -0.011 0.000 2.545 56 I HA 0.883 5.054 4.170 0.001 0.000 0.292 56 I C -0.628 175.728 176.117 0.398 0.000 1.040 56 I CA -1.088 60.288 61.300 0.126 0.000 1.068 56 I CB 1.915 40.000 38.000 0.142 0.000 1.251 56 I HN 0.849 nan 8.210 nan 0.000 0.424 60 F N -0.211 119.644 119.950 -0.157 0.000 2.631 60 F HA 0.686 5.213 4.527 0.001 0.000 0.328 60 F C -0.011 175.709 175.800 -0.133 0.000 1.067 60 F CA -0.989 56.934 58.000 -0.128 0.000 0.969 60 F CB 2.201 41.148 39.000 -0.089 0.000 1.332 60 F HN -0.014 nan 8.300 nan 0.000 0.490 61 V N 1.433 121.409 119.914 0.103 0.000 2.555 61 V HA 0.406 4.526 4.120 0.001 0.000 0.302 61 V C -0.717 175.505 176.094 0.214 0.000 1.038 61 V CA -1.064 61.300 62.300 0.108 0.000 0.887 61 V CB 1.926 33.809 31.823 0.100 0.000 0.991 61 V HN 0.601 nan 8.190 nan 0.000 0.434 62 K N 3.912 124.400 120.400 0.148 0.000 2.274 62 K HA 0.447 4.768 4.320 0.001 0.000 0.262 62 K C -0.038 176.590 176.600 0.048 0.000 0.961 62 K CA -0.595 55.735 56.287 0.072 0.000 0.833 62 K CB 1.014 33.452 32.500 -0.104 0.000 1.102 62 K HN 0.893 nan 8.250 nan 0.000 0.436 63 N N 2.152 120.799 118.700 -0.088 0.000 2.431 63 N HA 0.011 4.751 4.740 0.001 0.000 0.289 63 N C 0.463 175.844 175.510 -0.216 0.000 1.277 63 N CA -0.046 52.805 53.050 -0.333 0.000 0.972 63 N CB 0.254 38.190 38.487 -0.918 0.000 1.143 63 N HN 0.585 nan 8.380 nan 0.000 0.578 64 E N -0.951 119.119 120.200 -0.217 0.000 2.118 64 E HA -0.129 4.221 4.350 0.001 0.000 0.195 64 E C 0.933 177.458 176.600 -0.126 0.000 0.992 64 E CA 0.939 57.254 56.400 -0.141 0.000 0.804 64 E CB -0.017 29.607 29.700 -0.127 0.000 0.741 64 E HN 0.352 nan 8.360 nan 0.000 0.458 65 R N -0.366 120.041 120.500 -0.154 0.000 2.356 65 R HA 0.064 4.405 4.340 0.001 0.000 0.234 65 R C 0.989 177.219 176.300 -0.116 0.000 0.929 65 R CA 0.622 56.651 56.100 -0.119 0.000 1.084 65 R CB 0.420 30.652 30.300 -0.113 0.000 1.105 65 R HN 0.365 nan 8.270 nan 0.000 0.515 66 G N 1.061 109.780 108.800 -0.134 0.000 2.179 66 G HA2 -0.299 3.662 3.960 0.001 0.000 0.260 66 G HA3 -0.299 3.662 3.960 0.001 0.000 0.260 66 G C 0.022 174.818 174.900 -0.173 0.000 0.977 66 G CA 0.186 45.194 45.100 -0.154 0.000 0.641 66 G HN 0.418 nan 8.290 nan 0.000 0.533 67 E N -0.361 119.770 120.200 -0.116 0.000 2.392 67 E HA 0.574 4.925 4.350 0.001 0.000 0.259 67 E C 0.453 177.117 176.600 0.107 0.000 1.108 67 E CA -0.109 56.280 56.400 -0.018 0.000 0.916 67 E CB 0.762 30.492 29.700 0.049 0.000 0.989 67 E HN 0.363 nan 8.360 nan 0.000 0.432 68 L N 0.884 122.166 121.223 0.097 0.000 2.346 68 L HA 0.691 5.032 4.340 0.001 0.000 0.274 68 L C -0.560 176.354 176.870 0.074 0.000 1.007 68 L CA -0.939 53.943 54.840 0.071 0.000 0.818 68 L CB 1.835 43.750 42.059 -0.241 0.000 1.284 68 L HN 0.510 nan 8.230 nan 0.000 0.424 69 A N 3.083 125.857 122.820 -0.077 0.000 2.374 69 A HA 0.545 4.866 4.320 0.001 0.000 0.305 69 A C -0.940 176.579 177.584 -0.107 0.000 1.053 69 A CA -0.525 51.298 52.037 -0.356 0.000 0.726 69 A CB 1.708 19.943 19.000 -1.275 0.000 1.229 69 A HN 0.602 nan 8.150 nan 0.000 0.431 70 L N 2.594 123.711 121.223 -0.177 0.000 2.462 70 L HA 0.138 4.478 4.340 0.001 0.000 0.272 70 L C 1.063 177.691 176.870 -0.403 0.000 1.166 70 L CA 0.873 55.367 54.840 -0.577 0.000 0.880 70 L CB 0.807 42.608 42.059 -0.429 0.000 1.142 70 L HN 1.101 nan 8.230 nan 0.000 0.473 71 E N 4.839 124.789 120.200 -0.416 0.000 2.140 71 E HA -0.019 4.331 4.350 0.001 0.000 0.191 71 E C 0.033 176.526 176.600 -0.178 0.000 0.973 71 E CA 0.470 56.730 56.400 -0.233 0.000 0.829 71 E CB 0.560 30.161 29.700 -0.164 0.000 0.781 71 E HN 0.650 nan 8.360 nan 0.000 0.466 72 K N 0.084 120.362 120.400 -0.204 0.000 2.568 72 K HA 0.068 4.388 4.320 0.001 0.000 0.273 72 K C -1.479 175.045 176.600 -0.127 0.000 0.951 72 K CA -0.657 55.558 56.287 -0.121 0.000 0.854 72 K CB 1.752 34.218 32.500 -0.058 0.000 1.424 72 K HN -0.189 nan 8.250 nan 0.000 0.427 73 Q N 3.114 122.882 119.800 -0.055 0.000 3.026 73 Q HA 0.145 4.486 4.340 0.001 0.000 0.258 73 Q C -1.432 174.636 176.000 0.114 0.000 1.388 73 Q CA 0.452 56.255 55.803 -0.000 0.000 1.000 73 Q CB 0.014 28.769 28.738 0.029 0.000 1.634 73 Q HN 0.518 nan 8.270 nan 0.000 0.571 74 E N 1.587 121.813 120.200 0.044 0.000 2.352 74 E HA 0.405 4.755 4.350 0.001 0.000 0.280 74 E C -1.613 175.013 176.600 0.044 0.000 0.930 74 E CA -0.701 55.790 56.400 0.152 0.000 0.765 74 E CB 0.903 30.688 29.700 0.141 0.000 1.219 74 E HN 0.364 nan 8.360 nan 0.000 0.434 75 W N 1.654 123.035 121.300 0.135 0.000 2.606 75 W HA 0.490 5.150 4.660 0.000 0.000 0.332 75 W C -0.390 176.198 176.519 0.115 0.000 1.052 75 W CA -0.399 57.019 57.345 0.120 0.000 1.223 75 W CB 2.413 31.945 29.460 0.120 0.000 1.383 75 W HN 0.263 nan 8.180 nan 0.000 0.524 76 T N 2.244 116.887 114.554 0.149 0.000 2.829 76 T HA 0.546 4.897 4.350 0.001 0.000 0.280 76 T C -0.973 173.655 174.700 -0.120 0.000 0.999 76 T CA -0.606 61.481 62.100 -0.021 0.000 0.983 76 T CB 1.366 70.039 68.868 -0.324 0.000 0.968 76 T HN 0.075 nan 8.240 nan 0.000 0.446 77 V N 3.684 123.598 119.914 0.001 0.000 2.384 77 V HA 0.508 4.628 4.120 0.001 0.000 0.287 77 V C 0.180 176.234 176.094 -0.066 0.000 1.020 77 V CA -0.840 61.399 62.300 -0.103 0.000 0.850 77 V CB 1.427 33.121 31.823 -0.215 0.000 0.987 77 V HN 0.682 nan 8.190 nan 0.000 0.436 78 R N 4.768 125.211 120.500 -0.095 0.000 2.239 78 R HA 0.537 4.878 4.340 0.001 0.000 0.332 78 R C -0.604 175.656 176.300 -0.067 0.000 0.988 78 R CA -0.476 55.587 56.100 -0.061 0.000 0.859 78 R CB 0.711 30.975 30.300 -0.061 0.000 1.148 78 R HN 0.747 nan 8.270 nan 0.000 0.482 79 K N 3.502 123.875 120.400 -0.045 0.000 2.422 79 K HA 0.168 4.488 4.320 0.001 0.000 0.251 79 K C -0.910 175.675 176.600 -0.026 0.000 0.933 79 K CA -0.477 55.783 56.287 -0.044 0.000 0.798 79 K CB 1.221 33.691 32.500 -0.050 0.000 1.238 79 K HN 0.609 nan 8.250 nan 0.000 0.428 80 D N 2.670 123.055 120.400 -0.025 0.000 2.837 80 D HA -0.189 4.451 4.640 0.001 0.000 0.230 80 D C 0.570 176.863 176.300 -0.011 0.000 1.152 80 D CA 1.706 55.696 54.000 -0.015 0.000 0.736 80 D CB -1.225 39.568 40.800 -0.012 0.000 1.084 80 D HN 1.097 nan 8.370 nan 0.000 0.429 81 G N -0.657 108.135 108.800 -0.013 0.000 2.162 81 G HA2 -0.358 3.603 3.960 0.001 0.000 0.260 81 G HA3 -0.358 3.603 3.960 0.001 0.000 0.260 81 G C 0.223 175.120 174.900 -0.004 0.000 0.976 81 G CA 0.635 45.730 45.100 -0.008 0.000 0.655 81 G HN 0.405 nan 8.290 nan 0.000 0.533 82 R N 0.228 120.726 120.500 -0.004 0.000 2.807 82 R HA 0.617 4.958 4.340 0.001 0.000 0.276 82 R C -0.306 175.998 176.300 0.007 0.000 0.979 82 R CA -0.701 55.401 56.100 0.003 0.000 0.928 82 R CB 1.278 31.581 30.300 0.005 0.000 1.191 82 R HN 0.462 nan 8.270 nan 0.000 0.471 83 E N 1.833 122.042 120.200 0.015 0.000 2.202 83 E HA 0.417 4.768 4.350 0.001 0.000 0.272 83 E C -0.719 175.905 176.600 0.041 0.000 0.951 83 E CA -0.722 55.692 56.400 0.024 0.000 0.813 83 E CB 2.385 32.102 29.700 0.028 0.000 1.151 83 E HN 0.182 nan 8.360 nan 0.000 0.398 84 K N 2.386 122.835 120.400 0.082 0.000 2.443 84 K HA 0.355 4.675 4.320 0.001 0.000 0.252 84 K C -0.446 176.249 176.600 0.158 0.000 0.933 84 K CA -0.924 55.433 56.287 0.117 0.000 0.792 84 K CB 1.627 34.253 32.500 0.210 0.000 1.185 84 K HN 0.242 nan 8.250 nan 0.000 0.425 85 K N -0.129 120.260 120.400 -0.018 0.000 2.400 85 K HA 0.564 4.885 4.320 0.001 0.000 0.249 85 K C 0.907 177.229 176.600 -0.463 0.000 1.069 85 K CA -0.541 55.695 56.287 -0.085 0.000 0.965 85 K CB 0.589 33.065 32.500 -0.040 0.000 1.365 85 K HN 0.734 nan 8.250 nan 0.000 0.539 86 G N -0.194 108.365 108.800 -0.401 0.000 2.175 86 G HA2 -0.214 3.746 3.960 0.001 0.000 0.244 86 G HA3 -0.214 3.746 3.960 0.001 0.000 0.244 86 G C -0.516 173.826 174.900 -0.931 0.000 0.982 86 G CA -0.224 44.511 45.100 -0.609 0.000 0.641 86 G HN 0.254 nan 8.290 nan 0.000 0.527 87 F N 1.690 121.473 119.950 -0.280 0.000 2.420 87 F HA 0.569 5.097 4.527 0.000 0.000 0.352 87 F C 1.357 177.054 175.800 -0.172 0.000 1.108 87 F CA -0.626 57.242 58.000 -0.221 0.000 1.162 87 F CB 0.836 39.816 39.000 -0.034 0.000 1.118 87 F HN 0.046 nan 8.300 nan 0.000 0.510 88 H N 0.624 119.858 119.070 0.275 0.000 2.549 88 H HA 0.247 4.803 4.556 0.001 0.000 0.279 88 H C 0.108 175.614 175.328 0.296 0.000 1.018 88 H CA 0.201 56.392 56.048 0.240 0.000 1.175 88 H CB 0.228 30.067 29.762 0.128 0.000 1.485 88 H HN 0.515 nan 8.280 nan 0.000 0.543 89 S N -0.632 115.300 115.700 0.386 0.000 2.588 89 S HA 0.142 4.612 4.470 0.001 0.000 0.269 89 S C 0.462 174.972 174.600 -0.151 0.000 1.157 89 S CA -0.875 57.481 58.200 0.261 0.000 0.824 89 S CB 1.507 64.804 63.200 0.161 0.000 1.126 89 S HN 0.007 nan 8.310 nan 0.000 0.464 90 L N 1.503 122.508 121.223 -0.364 0.000 2.046 90 L HA 0.022 4.363 4.340 0.001 0.000 0.208 90 L C 2.595 179.190 176.870 -0.458 0.000 1.077 90 L CA 1.927 56.249 54.840 -0.863 0.000 0.747 90 L CB -1.205 40.542 42.059 -0.520 0.000 0.896 90 L HN 0.878 nan 8.230 nan 0.000 0.432 91 Q N -0.484 119.215 119.800 -0.169 0.000 2.096 91 Q HA -0.253 4.087 4.340 0.001 0.000 0.204 91 Q C 2.086 178.033 176.000 -0.088 0.000 0.982 91 Q CA 2.119 57.898 55.803 -0.040 0.000 0.850 91 Q CB -0.210 28.559 28.738 0.052 0.000 0.901 91 Q HN 0.668 nan 8.270 nan 0.000 0.422 92 E N 0.754 120.914 120.200 -0.067 0.000 2.077 92 E HA -0.073 4.277 4.350 0.001 0.000 0.193 92 E C 0.793 177.268 176.600 -0.207 0.000 0.989 92 E CA 0.452 56.846 56.400 -0.009 0.000 0.800 92 E CB -0.058 29.733 29.700 0.152 0.000 0.746 92 E HN 0.275 nan 8.360 nan 0.000 0.452 96 E N 0.984 121.049 120.200 -0.225 0.000 2.072 96 E HA -0.046 4.304 4.350 0.001 0.000 0.191 96 E C 1.800 178.267 176.600 -0.222 0.000 0.985 96 E CA 1.837 58.096 56.400 -0.235 0.000 0.801 96 E CB 0.036 29.388 29.700 -0.581 0.000 0.750 96 E HN 0.219 nan 8.360 nan 0.000 0.452 97 V N 0.807 120.538 119.914 -0.304 0.000 2.343 97 V HA -0.215 3.906 4.120 0.001 0.000 0.247 97 V C 2.159 178.119 176.094 -0.223 0.000 1.051 97 V CA 1.414 63.557 62.300 -0.262 0.000 1.036 97 V CB -0.369 31.265 31.823 -0.315 0.000 0.654 97 V HN 0.354 nan 8.190 nan 0.000 0.451 98 I N -0.906 119.506 120.570 -0.263 0.000 2.585 98 I HA -0.043 4.127 4.170 0.001 0.000 0.254 98 I C 2.142 178.022 176.117 -0.394 0.000 1.129 98 I CA 1.513 62.615 61.300 -0.329 0.000 1.455 98 I CB -1.122 36.636 38.000 -0.404 0.000 1.111 98 I HN 0.395 nan 8.210 nan 0.000 0.433 99 H N 0.118 119.148 119.070 -0.066 0.000 2.622 99 H HA 0.231 4.787 4.556 0.001 0.000 0.269 99 H C 1.327 176.636 175.328 -0.032 0.000 0.977 99 H CA 0.146 56.172 56.048 -0.037 0.000 1.179 99 H CB 0.671 30.419 29.762 -0.023 0.000 1.458 99 H HN 0.264 nan 8.280 nan 0.000 0.531 100 S N 0.000 115.721 115.700 0.036 0.000 2.498 100 S HA 0.000 4.471 4.470 0.001 0.000 0.327 100 S CA 0.000 58.214 58.200 0.023 0.000 1.107 100 S CB 0.000 63.204 63.200 0.007 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517