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 3eiv_1_A DATA FIRST_RESID 4 DATA SEQUENCE ETVITVVGNL VDDPELRFTP SGAAVAKFRV ASTPXXXXXX XXXXXDGESL DATA SEQUENCE FLTCSVWRQA AENVAESLQR GMRVIVQGRL KQRSXXXXXX XXRTVYELDV DATA SEQUENCE DEVGASLRSA TAKVTKT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.605 176.600 0.008 0.000 1.382 4 E CA 0.000 56.401 56.400 0.001 0.000 0.976 4 E CB 0.000 29.701 29.700 0.001 0.000 0.812 5 T N 2.855 117.418 114.554 0.014 0.000 3.029 5 T HA 0.487 4.837 4.350 0.000 0.000 0.346 5 T C -0.415 174.297 174.700 0.020 0.000 1.211 5 T CA -0.179 61.933 62.100 0.019 0.000 1.009 5 T CB 1.285 70.171 68.868 0.030 0.000 1.084 5 T HN 0.034 nan 8.240 nan 0.000 0.536 6 V N 6.119 126.042 119.914 0.015 0.000 2.498 6 V HA 0.560 4.680 4.120 0.000 0.000 0.279 6 V C 0.374 176.477 176.094 0.015 0.000 1.048 6 V CA -0.634 61.675 62.300 0.015 0.000 0.967 6 V CB 0.494 32.324 31.823 0.011 0.000 0.988 6 V HN 0.793 nan 8.190 nan 0.000 0.473 7 I N 1.473 122.054 120.570 0.018 0.000 3.074 7 I HA 0.765 4.935 4.170 0.000 0.000 0.310 7 I C -0.459 175.669 176.117 0.018 0.000 1.153 7 I CA -0.470 60.839 61.300 0.015 0.000 0.993 7 I CB 2.797 40.805 38.000 0.013 0.000 1.237 7 I HN 0.402 nan 8.210 nan 0.000 0.443 8 T N 3.326 117.888 114.554 0.014 0.000 2.797 8 T HA 0.675 5.025 4.350 0.000 0.000 0.279 8 T C -0.527 174.180 174.700 0.012 0.000 0.991 8 T CA -0.436 61.674 62.100 0.016 0.000 0.979 8 T CB 1.748 70.624 68.868 0.013 0.000 0.943 8 T HN 0.445 nan 8.240 nan 0.000 0.444 9 V N 3.280 123.206 119.914 0.020 0.000 2.789 9 V HA 0.643 4.763 4.120 0.000 0.000 0.311 9 V C -0.598 175.508 176.094 0.019 0.000 1.073 9 V CA -0.815 61.493 62.300 0.013 0.000 0.921 9 V CB 2.250 34.082 31.823 0.015 0.000 1.009 9 V HN 0.681 nan 8.190 nan 0.000 0.426 10 V N 2.654 122.570 119.914 0.003 0.000 2.540 10 V HA 1.034 5.154 4.120 0.000 0.000 0.302 10 V C 0.466 176.553 176.094 -0.013 0.000 1.035 10 V CA 0.457 62.758 62.300 0.001 0.000 0.873 10 V CB 1.289 33.108 31.823 -0.007 0.000 0.992 10 V HN 1.239 nan 8.190 nan 0.000 0.428 11 G N 3.850 112.647 108.800 -0.006 0.000 2.348 11 G HA2 0.266 4.226 3.960 0.000 0.000 0.296 11 G HA3 0.266 4.226 3.960 0.000 0.000 0.296 11 G C -1.876 173.018 174.900 -0.009 0.000 1.258 11 G CA -0.740 44.346 45.100 -0.023 0.000 0.868 11 G HN 0.478 nan 8.290 nan 0.000 0.488 12 N N -0.154 118.537 118.700 -0.015 0.000 2.361 12 N HA 0.511 5.251 4.740 0.000 0.000 0.302 12 N C -0.819 174.711 175.510 0.034 0.000 1.074 12 N CA -0.530 52.519 53.050 -0.002 0.000 0.850 12 N CB 2.357 40.840 38.487 -0.007 0.000 1.228 12 N HN 0.271 nan 8.380 nan 0.000 0.491 13 L N 1.723 122.961 121.223 0.026 0.000 2.462 13 L HA 0.025 4.365 4.340 0.000 0.000 0.272 13 L C 1.670 178.593 176.870 0.088 0.000 1.166 13 L CA 0.250 55.132 54.840 0.071 0.000 0.880 13 L CB 0.715 42.763 42.059 -0.017 0.000 1.142 13 L HN 0.407 nan 8.230 nan 0.000 0.473 14 V N 1.512 121.512 119.914 0.144 0.000 2.667 14 V HA -0.087 4.033 4.120 0.000 0.000 0.252 14 V C 0.104 176.256 176.094 0.097 0.000 1.065 14 V CA 1.496 63.883 62.300 0.146 0.000 1.083 14 V CB -0.774 31.175 31.823 0.210 0.000 0.692 14 V HN 1.025 nan 8.190 nan 0.000 0.468 15 D N -2.934 117.523 120.400 0.094 0.000 2.599 15 D HA 0.274 4.914 4.640 0.000 0.000 0.252 15 D C -1.361 174.972 176.300 0.054 0.000 1.232 15 D CA -0.884 53.155 54.000 0.065 0.000 0.819 15 D CB 0.445 41.282 40.800 0.063 0.000 1.401 15 D HN -0.177 nan 8.370 nan 0.000 0.429 16 D N 0.550 120.967 120.400 0.029 0.000 2.472 16 D HA 0.198 4.838 4.640 0.000 0.000 0.237 16 D C -1.993 174.329 176.300 0.038 0.000 1.141 16 D CA -0.426 53.581 54.000 0.012 0.000 0.875 16 D CB 0.041 40.843 40.800 0.004 0.000 1.192 16 D HN 0.162 nan 8.370 nan 0.000 0.450 17 P HA 0.074 nan 4.420 nan 0.000 0.268 17 P C -0.346 176.979 177.300 0.041 0.000 1.205 17 P CA 0.006 63.157 63.100 0.085 0.000 0.771 17 P CB 0.631 32.352 31.700 0.036 0.000 0.858 18 E N 2.254 122.475 120.200 0.036 0.000 2.113 18 E HA 0.290 4.640 4.350 0.000 0.000 0.273 18 E C -1.196 175.362 176.600 -0.069 0.000 0.924 18 E CA -0.886 55.506 56.400 -0.014 0.000 0.764 18 E CB 0.585 30.274 29.700 -0.017 0.000 1.104 18 E HN 0.241 nan 8.360 nan 0.000 0.406 19 L N 5.184 126.355 121.223 -0.086 0.000 2.276 19 L HA 0.440 4.780 4.340 0.000 0.000 0.286 19 L C -0.622 176.114 176.870 -0.222 0.000 1.061 19 L CA 0.174 54.899 54.840 -0.193 0.000 0.807 19 L CB 0.752 42.716 42.059 -0.159 0.000 1.177 19 L HN 0.563 nan 8.230 nan 0.000 0.429 20 R N 3.334 123.597 120.500 -0.396 0.000 2.885 20 R HA 0.701 5.041 4.340 0.000 0.000 0.260 20 R C -1.574 174.372 176.300 -0.590 0.000 1.107 20 R CA -0.714 55.221 56.100 -0.275 0.000 0.978 20 R CB 1.693 31.912 30.300 -0.135 0.000 1.227 20 R HN 0.444 nan 8.270 nan 0.000 0.473 21 F N -0.492 119.419 119.950 -0.066 0.000 2.599 21 F HA 0.362 4.889 4.527 0.000 0.000 0.311 21 F C 0.496 176.282 175.800 -0.024 0.000 1.076 21 F CA -0.829 57.144 58.000 -0.046 0.000 0.937 21 F CB 2.282 41.272 39.000 -0.017 0.000 1.282 21 F HN 0.476 nan 8.300 nan 0.000 0.460 22 T N -1.585 113.079 114.554 0.183 0.000 2.874 22 T HA 0.312 4.662 4.350 0.000 0.000 0.281 22 T C -2.038 172.748 174.700 0.144 0.000 0.994 22 T CA -1.782 60.408 62.100 0.150 0.000 1.015 22 T CB 1.351 70.335 68.868 0.193 0.000 1.028 22 T HN 0.279 nan 8.240 nan 0.000 0.523 23 P HA -0.150 nan 4.420 nan 0.000 0.217 23 P C 1.660 179.005 177.300 0.075 0.000 1.148 23 P CA 1.511 64.657 63.100 0.076 0.000 0.834 23 P CB -0.117 31.620 31.700 0.062 0.000 0.783 24 S N -2.307 113.450 115.700 0.095 0.000 2.562 24 S HA 0.223 4.693 4.470 0.000 0.000 0.221 24 S C 1.601 176.261 174.600 0.099 0.000 0.975 24 S CA 0.608 58.859 58.200 0.086 0.000 0.918 24 S CB -0.967 62.287 63.200 0.090 0.000 0.772 24 S HN 0.298 nan 8.310 nan 0.000 0.531 25 G N 0.494 109.374 108.800 0.133 0.000 2.157 25 G HA2 -0.068 3.892 3.960 0.000 0.000 0.239 25 G HA3 -0.068 3.892 3.960 0.000 0.000 0.239 25 G C 0.190 175.254 174.900 0.274 0.000 0.982 25 G CA -0.147 45.047 45.100 0.157 0.000 0.650 25 G HN 1.309 nan 8.290 nan 0.000 0.527 26 A N 0.257 123.230 122.820 0.256 0.000 2.454 26 A HA 0.802 5.122 4.320 0.000 0.000 0.260 26 A C 0.996 178.696 177.584 0.194 0.000 1.106 26 A CA 1.001 53.193 52.037 0.258 0.000 0.780 26 A CB 0.411 19.593 19.000 0.303 0.000 1.044 26 A HN 2.086 nan 8.150 nan 0.000 0.498 27 A N 1.959 124.836 122.820 0.094 0.000 2.407 27 A HA 0.527 4.848 4.320 0.000 0.000 0.248 27 A C 0.030 177.385 177.584 -0.380 0.000 1.082 27 A CA 0.111 51.947 52.037 -0.336 0.000 0.785 27 A CB 0.423 19.277 19.000 -0.243 0.000 1.020 27 A HN 2.108 nan 8.150 nan 0.000 0.489 28 V N 1.550 121.090 119.914 -0.622 0.000 2.655 28 V HA 0.684 4.804 4.120 0.000 0.000 0.301 28 V C -0.314 175.459 176.094 -0.535 0.000 1.082 28 V CA 0.176 62.021 62.300 -0.759 0.000 0.899 28 V CB 1.420 32.505 31.823 -1.229 0.000 1.014 28 V HN 1.706 nan 8.190 nan 0.000 0.429 29 A N 6.234 128.830 122.820 -0.374 0.000 2.318 29 A HA 0.875 5.195 4.320 0.000 0.000 0.324 29 A C -0.495 177.012 177.584 -0.128 0.000 1.170 29 A CA -0.719 51.211 52.037 -0.179 0.000 0.810 29 A CB 1.186 20.164 19.000 -0.037 0.000 1.198 29 A HN 0.844 nan 8.150 nan 0.000 0.484 30 K N 1.299 121.648 120.400 -0.085 0.000 2.292 30 K HA 0.694 5.015 4.320 0.000 0.000 0.257 30 K C -1.324 175.304 176.600 0.048 0.000 0.940 30 K CA -0.266 55.948 56.287 -0.122 0.000 0.811 30 K CB 1.693 34.111 32.500 -0.137 0.000 1.120 30 K HN 0.690 nan 8.250 nan 0.000 0.428 31 F N -1.000 118.930 119.950 -0.033 0.000 2.662 31 F HA 0.586 5.113 4.527 0.000 0.000 0.312 31 F C -1.078 174.733 175.800 0.018 0.000 1.113 31 F CA -1.323 56.672 58.000 -0.009 0.000 0.951 31 F CB 1.329 40.322 39.000 -0.010 0.000 1.344 31 F HN 0.222 nan 8.300 nan 0.000 0.462 32 R N 1.720 122.357 120.500 0.227 0.000 2.387 32 R HA 0.766 5.106 4.340 0.000 0.000 0.314 32 R C -1.842 174.617 176.300 0.266 0.000 0.958 32 R CA -0.764 55.438 56.100 0.169 0.000 0.846 32 R CB 1.867 32.263 30.300 0.159 0.000 1.147 32 R HN 0.740 nan 8.270 nan 0.000 0.447 33 V N 3.339 123.380 119.914 0.212 0.000 2.472 33 V HA 0.567 4.687 4.120 0.000 0.000 0.290 33 V C -0.144 175.976 176.094 0.042 0.000 1.037 33 V CA -0.720 61.681 62.300 0.168 0.000 0.908 33 V CB 1.587 33.508 31.823 0.164 0.000 0.985 33 V HN 0.911 nan 8.190 nan 0.000 0.454 34 A N 3.415 126.197 122.820 -0.063 0.000 2.258 34 A HA 0.681 5.001 4.320 0.000 0.000 0.316 34 A C 0.001 177.423 177.584 -0.270 0.000 1.279 34 A CA -0.324 51.481 52.037 -0.387 0.000 0.876 34 A CB 1.100 19.845 19.000 -0.425 0.000 1.170 34 A HN 0.720 nan 8.150 nan 0.000 0.520 35 S N 2.279 117.801 115.700 -0.297 0.000 2.448 35 S HA 0.573 5.044 4.470 0.000 0.000 0.320 35 S C -0.001 174.487 174.600 -0.188 0.000 1.071 35 S CA -0.309 57.785 58.200 -0.176 0.000 1.113 35 S CB 0.102 63.232 63.200 -0.117 0.000 0.972 35 S HN 0.906 nan 8.310 nan 0.000 0.465 36 T N 4.340 118.812 114.554 -0.137 0.000 2.756 36 T HA 0.621 4.971 4.350 0.000 0.000 0.290 36 T C -2.347 172.312 174.700 -0.068 0.000 0.985 36 T CA -1.357 60.678 62.100 -0.108 0.000 0.955 36 T CB 0.658 69.472 68.868 -0.090 0.000 0.930 36 T HN 0.420 nan 8.240 nan 0.000 0.451 50 G N 0.183 108.976 108.800 -0.011 0.000 2.583 50 G HA2 0.475 4.435 3.960 0.000 0.000 0.280 50 G HA3 0.475 4.435 3.960 0.000 0.000 0.280 50 G C -0.143 174.754 174.900 -0.005 0.000 1.376 50 G CA -0.509 44.586 45.100 -0.007 0.000 1.043 50 G HN 0.346 nan 8.290 nan 0.000 0.538 51 E N -0.372 119.830 120.200 0.003 0.000 2.437 51 E HA 0.163 4.513 4.350 0.000 0.000 0.263 51 E C -0.113 176.478 176.600 -0.016 0.000 1.030 51 E CA 0.366 56.778 56.400 0.019 0.000 0.934 51 E CB 0.567 30.286 29.700 0.031 0.000 0.943 51 E HN 0.218 nan 8.360 nan 0.000 0.444 52 S N 1.883 117.571 115.700 -0.019 0.000 2.554 52 S HA 0.231 4.701 4.470 0.000 0.000 0.278 52 S C -0.366 174.110 174.600 -0.207 0.000 1.242 52 S CA -0.742 57.335 58.200 -0.205 0.000 1.051 52 S CB 0.806 63.727 63.200 -0.465 0.000 0.986 52 S HN 0.309 nan 8.310 nan 0.000 0.502 53 L N 3.817 124.892 121.223 -0.246 0.000 2.281 53 L HA 0.505 4.845 4.340 0.000 0.000 0.285 53 L C -1.470 175.233 176.870 -0.279 0.000 1.074 53 L CA 0.101 54.850 54.840 -0.152 0.000 0.817 53 L CB -0.458 41.538 42.059 -0.105 0.000 1.168 53 L HN 0.484 nan 8.230 nan 0.000 0.434 54 F N 6.047 125.997 119.950 0.000 0.000 2.427 54 F HA 0.574 5.101 4.527 0.000 0.000 0.346 54 F C -0.242 175.568 175.800 0.016 0.000 1.120 54 F CA -0.378 57.630 58.000 0.013 0.000 1.033 54 F CB 1.282 40.292 39.000 0.016 0.000 1.126 54 F HN 0.260 nan 8.300 nan 0.000 0.462 55 L N 2.828 124.149 121.223 0.164 0.000 2.410 55 L HA 0.449 4.789 4.340 0.000 0.000 0.270 55 L C -0.424 176.480 176.870 0.057 0.000 0.983 55 L CA -0.647 54.254 54.840 0.101 0.000 0.822 55 L CB 2.483 44.573 42.059 0.052 0.000 1.285 55 L HN 0.497 nan 8.230 nan 0.000 0.409 56 T N 1.726 116.296 114.554 0.026 0.000 2.761 56 T HA 0.247 4.597 4.350 0.000 0.000 0.296 56 T C -0.281 174.324 174.700 -0.158 0.000 0.934 56 T CA -0.167 61.899 62.100 -0.057 0.000 1.091 56 T CB 0.124 68.971 68.868 -0.034 0.000 0.896 56 T HN 0.464 nan 8.240 nan 0.000 0.515 57 C N 3.701 122.771 119.300 -0.383 0.000 2.376 57 C HA 0.807 5.267 4.460 0.000 0.000 0.335 57 C C 0.563 175.213 174.990 -0.566 0.000 1.229 57 C CA -1.001 57.691 59.018 -0.543 0.000 1.867 57 C CB 0.622 27.792 27.740 -0.950 0.000 2.319 57 C HN 0.963 nan 8.230 nan 0.000 0.515 58 S N 1.380 116.900 115.700 -0.299 0.000 2.557 58 S HA 0.736 5.206 4.470 0.000 0.000 0.291 58 S C -1.050 173.513 174.600 -0.061 0.000 1.116 58 S CA -0.608 57.457 58.200 -0.225 0.000 0.992 58 S CB 1.461 64.558 63.200 -0.171 0.000 1.028 58 S HN 0.866 nan 8.310 nan 0.000 0.484 59 V N 3.715 123.581 119.914 -0.081 0.000 2.628 59 V HA 0.819 4.939 4.120 0.000 0.000 0.306 59 V C -1.835 174.235 176.094 -0.041 0.000 1.045 59 V CA -0.708 61.648 62.300 0.093 0.000 0.905 59 V CB 1.341 33.258 31.823 0.157 0.000 0.997 59 V HN 0.978 nan 8.190 nan 0.000 0.436 60 W N 6.217 127.515 121.300 -0.004 0.000 2.647 60 W HA 0.882 5.542 4.660 -0.000 0.000 0.353 60 W C 0.418 176.935 176.519 -0.005 0.000 1.080 60 W CA -0.331 57.005 57.345 -0.016 0.000 1.208 60 W CB 0.949 30.402 29.460 -0.012 0.000 1.396 60 W HN 0.793 nan 8.180 nan 0.000 0.573 61 R N -0.251 120.380 120.500 0.218 0.000 4.065 61 R HA -0.300 4.040 4.340 0.000 0.000 0.330 61 R C 1.452 177.806 176.300 0.091 0.000 0.241 61 R CA 1.022 57.214 56.100 0.153 0.000 1.092 61 R CB -1.527 28.866 30.300 0.156 0.000 1.080 61 R HN 0.724 nan 8.270 nan 0.000 0.522 62 Q N 0.605 120.456 119.800 0.086 0.000 2.096 62 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 62 Q C 1.858 177.889 176.000 0.052 0.000 0.982 62 Q CA 2.587 58.429 55.803 0.064 0.000 0.850 62 Q CB -0.127 28.645 28.738 0.057 0.000 0.901 62 Q HN 0.572 nan 8.270 nan 0.000 0.422 63 A N 0.714 123.571 122.820 0.062 0.000 1.940 63 A HA -0.167 4.153 4.320 0.000 0.000 0.219 63 A C 2.272 179.882 177.584 0.043 0.000 1.176 63 A CA 1.758 53.829 52.037 0.057 0.000 0.631 63 A CB -0.885 18.163 19.000 0.080 0.000 0.814 63 A HN 0.552 nan 8.150 nan 0.000 0.446 64 A N -0.195 122.643 122.820 0.030 0.000 1.940 64 A HA -0.215 4.105 4.320 0.000 0.000 0.219 64 A C 1.948 179.509 177.584 -0.039 0.000 1.176 64 A CA 1.777 53.798 52.037 -0.027 0.000 0.631 64 A CB -0.478 18.449 19.000 -0.122 0.000 0.814 64 A HN 0.681 nan 8.150 nan 0.000 0.446 65 E N -0.322 119.868 120.200 -0.016 0.000 2.076 65 E HA -0.124 4.226 4.350 0.000 0.000 0.190 65 E C 1.712 178.315 176.600 0.005 0.000 0.979 65 E CA 0.803 57.203 56.400 0.000 0.000 0.807 65 E CB -0.246 29.477 29.700 0.040 0.000 0.761 65 E HN 0.552 nan 8.360 nan 0.000 0.454 66 N N 1.023 119.729 118.700 0.010 0.000 2.149 66 N HA -0.143 4.597 4.740 0.000 0.000 0.188 66 N C 2.002 177.502 175.510 -0.017 0.000 1.019 66 N CA 0.841 53.893 53.050 0.002 0.000 0.857 66 N CB -0.479 38.013 38.487 0.010 0.000 0.997 66 N HN 0.003 nan 8.380 nan 0.000 0.426 67 V N 1.682 121.584 119.914 -0.020 0.000 2.261 67 V HA -0.203 3.917 4.120 0.000 0.000 0.246 67 V C 2.450 178.505 176.094 -0.066 0.000 1.047 67 V CA 1.859 64.124 62.300 -0.057 0.000 1.015 67 V CB -0.983 30.824 31.823 -0.027 0.000 0.642 67 V HN 0.325 nan 8.190 nan 0.000 0.446 68 A N -0.558 122.238 122.820 -0.039 0.000 1.978 68 A HA -0.287 4.033 4.320 0.000 0.000 0.220 68 A C 2.255 179.824 177.584 -0.026 0.000 1.170 68 A CA 2.127 54.144 52.037 -0.033 0.000 0.636 68 A CB -0.459 18.526 19.000 -0.025 0.000 0.810 68 A HN 0.689 nan 8.150 nan 0.000 0.448 69 E N -0.769 119.418 120.200 -0.020 0.000 2.230 69 E HA -0.035 4.315 4.350 0.000 0.000 0.192 69 E C 1.632 178.217 176.600 -0.026 0.000 0.987 69 E CA 1.035 57.427 56.400 -0.015 0.000 0.841 69 E CB 0.109 29.807 29.700 -0.003 0.000 0.783 69 E HN 0.549 nan 8.360 nan 0.000 0.481 70 S N 0.002 115.677 115.700 -0.042 0.000 2.502 70 S HA 0.233 4.703 4.470 0.000 0.000 0.228 70 S C 0.590 175.148 174.600 -0.070 0.000 1.061 70 S CA -0.156 58.014 58.200 -0.049 0.000 0.935 70 S CB 0.421 63.592 63.200 -0.048 0.000 0.809 70 S HN 0.117 nan 8.310 nan 0.000 0.510 71 L N 2.554 123.716 121.223 -0.102 0.000 2.334 71 L HA 0.542 4.882 4.340 0.000 0.000 0.275 71 L C -0.280 176.523 176.870 -0.111 0.000 1.036 71 L CA -0.578 54.179 54.840 -0.138 0.000 0.807 71 L CB 1.321 43.229 42.059 -0.253 0.000 1.231 71 L HN 0.266 nan 8.230 nan 0.000 0.438 72 Q N 1.037 120.779 119.800 -0.096 0.000 2.501 72 Q HA 0.530 4.870 4.340 0.000 0.000 0.288 72 Q C -1.146 174.821 176.000 -0.055 0.000 1.051 72 Q CA -1.387 54.377 55.803 -0.064 0.000 0.788 72 Q CB 1.769 30.484 28.738 -0.039 0.000 1.469 72 Q HN 0.567 nan 8.270 nan 0.000 0.416 73 R N -0.257 120.228 120.500 -0.026 0.000 2.638 73 R HA 0.375 4.715 4.340 0.000 0.000 0.268 73 R C 0.842 177.137 176.300 -0.008 0.000 1.006 73 R CA 1.272 57.368 56.100 -0.006 0.000 1.088 73 R CB -0.327 29.982 30.300 0.015 0.000 0.950 73 R HN 1.044 nan 8.270 nan 0.000 0.419 74 G N 1.688 110.487 108.800 -0.001 0.000 2.284 74 G HA2 -0.293 3.667 3.960 0.000 0.000 0.230 74 G HA3 -0.293 3.667 3.960 0.000 0.000 0.230 74 G C 0.189 175.078 174.900 -0.018 0.000 1.021 74 G CA 0.140 45.238 45.100 -0.004 0.000 0.619 74 G HN 0.584 nan 8.290 nan 0.000 0.510 75 M N 0.994 120.573 119.600 -0.036 0.000 2.248 75 M HA 0.290 4.770 4.480 0.000 0.000 0.337 75 M C 0.864 177.134 176.300 -0.049 0.000 1.121 75 M CA 0.003 55.274 55.300 -0.049 0.000 1.155 75 M CB 0.720 33.277 32.600 -0.072 0.000 1.514 75 M HN 0.301 nan 8.290 nan 0.000 0.452 76 R N 2.301 122.776 120.500 -0.041 0.000 2.297 76 R HA 0.577 4.917 4.340 0.000 0.000 0.308 76 R C -1.193 175.083 176.300 -0.039 0.000 1.029 76 R CA -0.476 55.605 56.100 -0.033 0.000 0.929 76 R CB 0.752 31.037 30.300 -0.024 0.000 1.046 76 R HN 0.633 nan 8.270 nan 0.000 0.461 77 V N 2.297 122.194 119.914 -0.028 0.000 3.040 77 V HA 0.630 4.750 4.120 0.000 0.000 0.312 77 V C -0.629 175.472 176.094 0.011 0.000 1.115 77 V CA -1.133 61.154 62.300 -0.021 0.000 0.998 77 V CB 1.959 33.757 31.823 -0.042 0.000 1.042 77 V HN 0.832 nan 8.190 nan 0.000 0.433 78 I N 3.669 124.250 120.570 0.018 0.000 2.406 78 I HA 0.794 4.964 4.170 0.000 0.000 0.290 78 I C -0.849 175.301 176.117 0.054 0.000 0.999 78 I CA -0.901 60.417 61.300 0.030 0.000 1.124 78 I CB 1.636 39.646 38.000 0.017 0.000 1.289 78 I HN 0.893 nan 8.210 nan 0.000 0.441 79 V N 4.071 124.028 119.914 0.070 0.000 2.656 79 V HA 0.594 4.714 4.120 0.000 0.000 0.307 79 V C -0.998 175.133 176.094 0.063 0.000 1.051 79 V CA -0.522 61.834 62.300 0.092 0.000 0.893 79 V CB 1.544 33.456 31.823 0.148 0.000 0.999 79 V HN 0.910 nan 8.190 nan 0.000 0.426 80 Q N 2.453 122.288 119.800 0.058 0.000 2.337 80 Q HA 0.824 5.164 4.340 0.000 0.000 0.266 80 Q C -0.265 175.762 176.000 0.045 0.000 1.023 80 Q CA 0.091 55.919 55.803 0.043 0.000 0.829 80 Q CB 2.112 30.870 28.738 0.034 0.000 1.306 80 Q HN 1.424 nan 8.270 nan 0.000 0.449 81 G N 2.194 111.016 108.800 0.036 0.000 2.428 81 G HA2 0.314 4.274 3.960 0.000 0.000 0.304 81 G HA3 0.314 4.274 3.960 0.000 0.000 0.304 81 G C -1.767 173.150 174.900 0.028 0.000 1.303 81 G CA -1.001 44.120 45.100 0.035 0.000 0.825 81 G HN 0.523 nan 8.290 nan 0.000 0.484 82 R N -0.323 120.193 120.500 0.026 0.000 2.229 82 R HA 0.534 4.874 4.340 0.000 0.000 0.328 82 R C -0.279 176.041 176.300 0.034 0.000 1.009 82 R CA -0.541 55.573 56.100 0.023 0.000 0.864 82 R CB 1.420 31.726 30.300 0.011 0.000 1.085 82 R HN 0.412 nan 8.270 nan 0.000 0.453 83 L N 2.381 123.630 121.223 0.044 0.000 2.361 83 L HA 0.254 4.594 4.340 0.000 0.000 0.278 83 L C -0.605 176.309 176.870 0.073 0.000 1.113 83 L CA 0.571 55.454 54.840 0.071 0.000 0.849 83 L CB 0.507 42.618 42.059 0.086 0.000 1.155 83 L HN 0.306 nan 8.230 nan 0.000 0.452 84 K N 3.941 124.383 120.400 0.070 0.000 2.395 84 K HA 0.577 4.897 4.320 0.000 0.000 0.247 84 K C -1.022 175.554 176.600 -0.039 0.000 0.973 84 K CA -0.802 55.498 56.287 0.021 0.000 0.828 84 K CB 2.051 34.553 32.500 0.003 0.000 1.272 84 K HN 0.788 nan 8.250 nan 0.000 0.439 85 Q N 0.597 120.310 119.800 -0.144 0.000 2.375 85 Q HA 0.648 4.988 4.340 0.000 0.000 0.271 85 Q C -1.186 174.682 176.000 -0.220 0.000 1.074 85 Q CA -0.644 54.942 55.803 -0.362 0.000 0.808 85 Q CB 2.012 30.431 28.738 -0.532 0.000 1.327 85 Q HN 0.384 nan 8.270 nan 0.000 0.441 86 R N 1.014 121.384 120.500 -0.217 0.000 2.707 86 R HA 0.627 4.967 4.340 0.000 0.000 0.272 86 R C -1.039 175.196 176.300 -0.108 0.000 1.011 86 R CA 0.092 56.118 56.100 -0.123 0.000 0.893 86 R CB 1.683 31.938 30.300 -0.075 0.000 1.233 86 R HN 1.113 nan 8.270 nan 0.000 0.464 97 T N -0.396 114.144 114.554 -0.023 0.000 2.932 97 T HA 0.794 5.144 4.350 0.000 0.000 0.289 97 T C -0.554 174.116 174.700 -0.051 0.000 1.039 97 T CA -0.681 61.378 62.100 -0.069 0.000 1.024 97 T CB 1.995 70.782 68.868 -0.134 0.000 1.090 97 T HN 0.324 nan 8.240 nan 0.000 0.496 98 V N 1.783 121.638 119.914 -0.098 0.000 2.876 98 V HA 0.460 4.580 4.120 0.000 0.000 0.312 98 V C -1.392 174.635 176.094 -0.111 0.000 1.085 98 V CA -1.104 61.186 62.300 -0.017 0.000 0.945 98 V CB 1.981 33.813 31.823 0.015 0.000 1.017 98 V HN 0.939 nan 8.190 nan 0.000 0.428 99 Y N 1.744 122.051 120.300 0.012 0.000 2.313 99 Y HA 0.567 5.117 4.550 0.000 0.000 0.332 99 Y C 0.498 176.402 175.900 0.006 0.000 1.071 99 Y CA -0.244 57.863 58.100 0.011 0.000 1.169 99 Y CB 1.103 39.573 38.460 0.016 0.000 1.192 99 Y HN 0.578 nan 8.280 nan 0.000 0.487 100 E N 2.104 122.368 120.200 0.108 0.000 2.288 100 E HA 0.449 4.799 4.350 0.000 0.000 0.268 100 E C -1.746 174.884 176.600 0.050 0.000 0.885 100 E CA -1.233 55.199 56.400 0.052 0.000 0.767 100 E CB 2.460 32.168 29.700 0.014 0.000 1.220 100 E HN 0.343 nan 8.360 nan 0.000 0.427 101 L N 2.603 123.834 121.223 0.013 0.000 2.280 101 L HA 0.312 4.652 4.340 0.000 0.000 0.287 101 L C -1.124 175.750 176.870 0.007 0.000 1.023 101 L CA -0.285 54.561 54.840 0.010 0.000 0.819 101 L CB 1.125 43.181 42.059 -0.007 0.000 1.212 101 L HN 0.389 nan 8.230 nan 0.000 0.420 102 D N 3.785 124.210 120.400 0.040 0.000 2.402 102 D HA 0.203 4.843 4.640 0.000 0.000 0.235 102 D C -0.355 175.989 176.300 0.074 0.000 1.226 102 D CA 0.147 54.195 54.000 0.079 0.000 0.918 102 D CB 0.671 41.508 40.800 0.062 0.000 1.043 102 D HN 0.233 nan 8.370 nan 0.000 0.506 103 V N 3.559 123.527 119.914 0.091 0.000 2.529 103 V HA -0.015 4.105 4.120 0.000 0.000 0.292 103 V C 0.981 177.137 176.094 0.104 0.000 1.028 103 V CA 0.272 62.627 62.300 0.091 0.000 1.074 103 V CB 1.053 32.940 31.823 0.106 0.000 0.958 103 V HN 0.506 nan 8.190 nan 0.000 0.481 104 D N 2.743 123.186 120.400 0.072 0.000 2.338 104 D HA 0.128 4.768 4.640 0.000 0.000 0.208 104 D C 0.639 176.978 176.300 0.065 0.000 0.997 104 D CA 0.567 54.602 54.000 0.059 0.000 0.880 104 D CB 0.871 41.691 40.800 0.034 0.000 0.980 104 D HN 0.684 nan 8.370 nan 0.000 0.509 105 E N 0.068 120.310 120.200 0.071 0.000 2.321 105 E HA 0.426 4.776 4.350 0.000 0.000 0.281 105 E C -1.942 174.708 176.600 0.082 0.000 0.910 105 E CA -0.615 55.826 56.400 0.067 0.000 0.770 105 E CB 2.662 32.390 29.700 0.047 0.000 1.225 105 E HN -0.201 nan 8.360 nan 0.000 0.417 106 V N 3.122 123.086 119.914 0.083 0.000 2.709 106 V HA 0.994 5.114 4.120 0.000 0.000 0.308 106 V C -0.655 175.464 176.094 0.042 0.000 1.062 106 V CA 0.157 62.510 62.300 0.088 0.000 0.901 106 V CB 1.709 33.620 31.823 0.147 0.000 1.003 106 V HN 0.691 nan 8.190 nan 0.000 0.425 107 G N 4.023 112.838 108.800 0.025 0.000 2.571 107 G HA2 0.741 4.701 3.960 0.000 0.000 0.304 107 G HA3 0.741 4.701 3.960 0.000 0.000 0.304 107 G C -0.647 174.242 174.900 -0.018 0.000 1.314 107 G CA -0.322 44.780 45.100 0.003 0.000 0.975 107 G HN 1.433 nan 8.290 nan 0.000 0.485 108 A N 1.235 124.039 122.820 -0.028 0.000 2.347 108 A HA 0.590 4.910 4.320 0.000 0.000 0.287 108 A C 0.890 178.460 177.584 -0.024 0.000 1.199 108 A CA -0.028 51.986 52.037 -0.038 0.000 0.851 108 A CB 0.323 19.298 19.000 -0.041 0.000 1.118 108 A HN 1.194 nan 8.150 nan 0.000 0.525 109 S N 2.113 117.799 115.700 -0.024 0.000 2.549 109 S HA 0.267 4.737 4.470 0.000 0.000 0.283 109 S C 0.657 175.247 174.600 -0.016 0.000 1.320 109 S CA -0.388 57.802 58.200 -0.016 0.000 1.058 109 S CB -0.045 63.146 63.200 -0.015 0.000 0.882 109 S HN 0.579 nan 8.310 nan 0.000 0.498 110 L N 5.115 126.331 121.223 -0.012 0.000 2.741 110 L HA 0.292 4.632 4.340 0.000 0.000 0.237 110 L C 2.266 179.130 176.870 -0.010 0.000 1.178 110 L CA -0.155 54.679 54.840 -0.011 0.000 0.973 110 L CB -0.342 41.712 42.059 -0.008 0.000 1.255 110 L HN 0.735 nan 8.230 nan 0.000 0.498 111 R N 1.437 121.931 120.500 -0.010 0.000 2.083 111 R HA -0.151 4.189 4.340 0.000 0.000 0.237 111 R C 1.163 177.457 176.300 -0.010 0.000 1.137 111 R CA 1.947 58.041 56.100 -0.010 0.000 0.951 111 R CB 0.091 30.384 30.300 -0.011 0.000 0.851 111 R HN 0.386 nan 8.270 nan 0.000 0.434 112 S N -1.526 114.168 115.700 -0.011 0.000 2.794 112 S HA 0.649 5.119 4.470 0.000 0.000 0.244 112 S C -0.577 174.016 174.600 -0.011 0.000 1.045 112 S CA -0.363 57.831 58.200 -0.010 0.000 1.114 112 S CB 1.342 64.535 63.200 -0.010 0.000 1.085 112 S HN 0.443 nan 8.310 nan 0.000 0.488 113 A N 1.182 123.995 122.820 -0.012 0.000 2.604 113 A HA 0.847 5.167 4.320 0.000 0.000 0.295 113 A C -0.281 177.296 177.584 -0.012 0.000 1.067 113 A CA -0.512 51.517 52.037 -0.013 0.000 0.683 113 A CB 0.979 19.969 19.000 -0.017 0.000 1.281 113 A HN 0.736 nan 8.150 nan 0.000 0.407 114 T N -1.031 113.516 114.554 -0.011 0.000 2.950 114 T HA 0.908 5.258 4.350 0.000 0.000 0.288 114 T C -0.143 174.550 174.700 -0.012 0.000 1.035 114 T CA -0.123 61.971 62.100 -0.010 0.000 1.028 114 T CB 1.817 70.680 68.868 -0.008 0.000 1.109 114 T HN 2.226 nan 8.240 nan 0.000 0.514 115 A N 1.227 124.041 122.820 -0.011 0.000 2.449 115 A HA 0.719 5.039 4.320 0.000 0.000 0.302 115 A C -0.593 176.985 177.584 -0.009 0.000 1.048 115 A CA -0.979 51.051 52.037 -0.012 0.000 0.708 115 A CB 1.545 20.537 19.000 -0.013 0.000 1.274 115 A HN 0.863 nan 8.150 nan 0.000 0.410 116 K N 2.236 122.631 120.400 -0.009 0.000 2.281 116 K HA 0.553 4.873 4.320 0.000 0.000 0.272 116 K C -1.283 175.313 176.600 -0.006 0.000 1.048 116 K CA -0.250 56.033 56.287 -0.006 0.000 0.898 116 K CB 0.987 33.483 32.500 -0.006 0.000 1.128 116 K HN 0.481 nan 8.250 nan 0.000 0.460 117 V N 3.523 123.434 119.914 -0.004 0.000 2.427 117 V HA 0.330 4.450 4.120 0.000 0.000 0.286 117 V C -0.257 175.837 176.094 -0.001 0.000 1.034 117 V CA -0.523 61.775 62.300 -0.003 0.000 0.893 117 V CB 1.766 33.587 31.823 -0.002 0.000 0.982 117 V HN 0.772 nan 8.190 nan 0.000 0.452 118 T N 4.497 119.051 114.554 0.000 0.000 2.841 118 T HA 0.414 4.764 4.350 0.000 0.000 0.285 118 T C -0.150 174.553 174.700 0.005 0.000 0.991 118 T CA -0.786 61.315 62.100 0.002 0.000 0.966 118 T CB 1.567 70.437 68.868 0.002 0.000 0.962 118 T HN 0.481 nan 8.240 nan 0.000 0.438 119 K N 2.661 123.064 120.400 0.006 0.000 2.344 119 K HA 0.340 4.660 4.320 0.000 0.000 0.260 119 K C 1.022 177.628 176.600 0.011 0.000 0.988 119 K CA 0.773 57.065 56.287 0.008 0.000 0.909 119 K CB -0.127 32.377 32.500 0.008 0.000 0.968 119 K HN 1.028 nan 8.250 nan 0.000 0.505 120 T N 0.000 114.562 114.554 0.013 0.000 3.816 120 T HA 0.000 4.350 4.350 0.000 0.000 0.228 120 T CA 0.000 62.110 62.100 0.017 0.000 1.349 120 T CB 0.000 68.878 68.868 0.017 0.000 0.612 120 T HN 0.000 nan 8.240 nan 0.000 0.658