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 1ue7_1_D DATA FIRST_RESID 3 DATA SEQUENCE GDTTITIVGN LTADPELRFT PSGAAVANFT VASTPRXXXX XXXXXXXXEA DATA SEQUENCE LFLRCNIWRE AAENVAESLT RGARVIVSGR LKQRSXXXXX XXXXTVIEVE DATA SEQUENCE VDEIGPSLRY ATAKVN 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.898 174.900 -0.003 0.000 0.946 3 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 4 D N 0.036 120.434 120.400 -0.004 0.000 2.357 4 D HA 0.599 5.239 4.640 0.000 0.000 0.284 4 D C 0.500 176.800 176.300 -0.001 0.000 1.184 4 D CA 0.506 54.504 54.000 -0.004 0.000 0.973 4 D CB 0.250 41.047 40.800 -0.006 0.000 0.945 4 D HN 0.130 nan 8.370 nan 0.000 0.279 5 T N -1.398 113.156 114.554 -0.000 0.000 3.159 5 T HA 0.532 4.882 4.350 0.000 0.000 0.343 5 T C -1.869 172.834 174.700 0.005 0.000 1.364 5 T CA -0.596 61.506 62.100 0.002 0.000 1.102 5 T CB 1.160 70.030 68.868 0.003 0.000 1.263 5 T HN 0.622 nan 8.240 nan 0.000 0.477 6 T N 3.366 117.924 114.554 0.006 0.000 2.921 6 T HA 0.758 5.108 4.350 0.000 0.000 0.297 6 T C -0.537 174.169 174.700 0.010 0.000 1.013 6 T CA -0.768 61.338 62.100 0.009 0.000 0.990 6 T CB 1.398 70.271 68.868 0.009 0.000 1.023 6 T HN 0.760 nan 8.240 nan 0.000 0.447 7 I N 0.947 121.525 120.570 0.015 0.000 3.264 7 I HA 0.777 4.947 4.170 0.000 0.000 0.309 7 I C -1.155 174.972 176.117 0.018 0.000 1.099 7 I CA -0.929 60.379 61.300 0.015 0.000 0.989 7 I CB 2.553 40.563 38.000 0.016 0.000 1.250 7 I HN 0.813 nan 8.210 nan 0.000 0.478 8 T N 4.281 118.845 114.554 0.016 0.000 3.293 8 T HA 0.490 4.840 4.350 0.000 0.000 0.320 8 T C -0.862 173.846 174.700 0.013 0.000 0.995 8 T CA -0.242 61.868 62.100 0.016 0.000 1.041 8 T CB 0.961 69.835 68.868 0.009 0.000 1.058 8 T HN 0.274 nan 8.240 nan 0.000 0.453 9 I N 2.647 123.230 120.570 0.021 0.000 2.441 9 I HA 0.673 4.843 4.170 0.000 0.000 0.295 9 I C -0.493 175.631 176.117 0.012 0.000 0.994 9 I CA -1.194 60.115 61.300 0.016 0.000 1.144 9 I CB 2.031 40.049 38.000 0.030 0.000 1.314 9 I HN 0.236 nan 8.210 nan 0.000 0.445 10 V N 4.725 124.639 119.914 -0.000 0.000 2.444 10 V HA 0.935 5.055 4.120 0.000 0.000 0.294 10 V C 0.259 176.350 176.094 -0.005 0.000 1.022 10 V CA -0.190 62.108 62.300 -0.004 0.000 0.850 10 V CB 1.207 33.023 31.823 -0.011 0.000 0.992 10 V HN 1.048 nan 8.190 nan 0.000 0.426 11 G N 4.065 112.865 108.800 -0.000 0.000 2.342 11 G HA2 0.288 4.248 3.960 0.000 0.000 0.297 11 G HA3 0.288 4.248 3.960 0.000 0.000 0.297 11 G C -1.836 173.068 174.900 0.007 0.000 1.313 11 G CA -0.855 44.244 45.100 -0.002 0.000 0.830 11 G HN 0.462 nan 8.290 nan 0.000 0.506 12 N N 0.112 118.819 118.700 0.011 0.000 2.456 12 N HA 0.423 5.163 4.740 0.000 0.000 0.296 12 N C -0.251 175.282 175.510 0.037 0.000 1.102 12 N CA -0.474 52.587 53.050 0.019 0.000 0.924 12 N CB 2.212 40.715 38.487 0.027 0.000 1.186 12 N HN 0.378 nan 8.380 nan 0.000 0.492 13 L N 1.525 122.761 121.223 0.021 0.000 2.410 13 L HA 0.034 4.374 4.340 0.000 0.000 0.273 13 L C 2.113 179.032 176.870 0.081 0.000 1.144 13 L CA -0.271 54.599 54.840 0.050 0.000 0.863 13 L CB 0.364 42.413 42.059 -0.017 0.000 1.140 13 L HN 0.729 nan 8.230 nan 0.000 0.463 14 T N 0.751 115.383 114.554 0.131 0.000 2.607 14 T HA -0.107 4.243 4.350 0.000 0.000 0.267 14 T C 0.755 175.503 174.700 0.079 0.000 1.049 14 T CA 1.012 63.191 62.100 0.131 0.000 1.162 14 T CB -0.004 68.951 68.868 0.146 0.000 0.863 14 T HN 0.669 nan 8.240 nan 0.000 0.424 15 A N 1.006 123.870 122.820 0.073 0.000 2.486 15 A HA 0.643 4.963 4.320 0.000 0.000 0.277 15 A C -1.385 176.228 177.584 0.048 0.000 1.282 15 A CA -0.984 51.083 52.037 0.049 0.000 0.784 15 A CB 0.685 19.709 19.000 0.040 0.000 1.350 15 A HN 0.391 nan 8.150 nan 0.000 0.454 16 D N 1.931 122.351 120.400 0.033 0.000 2.382 16 D HA 0.417 5.057 4.640 0.000 0.000 0.245 16 D C -2.251 174.081 176.300 0.053 0.000 1.120 16 D CA -0.366 53.649 54.000 0.025 0.000 0.890 16 D CB 0.219 41.029 40.800 0.015 0.000 1.201 16 D HN 0.290 nan 8.370 nan 0.000 0.433 17 P HA 0.027 nan 4.420 nan 0.000 0.268 17 P C -0.660 176.686 177.300 0.077 0.000 1.205 17 P CA -0.081 63.105 63.100 0.142 0.000 0.771 17 P CB 0.737 32.547 31.700 0.184 0.000 0.858 18 E N 1.848 122.082 120.200 0.057 0.000 2.200 18 E HA 0.280 4.630 4.350 0.000 0.000 0.283 18 E C -0.493 176.088 176.600 -0.032 0.000 1.015 18 E CA -0.687 55.718 56.400 0.008 0.000 0.819 18 E CB 0.973 30.667 29.700 -0.011 0.000 1.081 18 E HN 0.355 nan 8.360 nan 0.000 0.397 19 L N 3.871 125.077 121.223 -0.029 0.000 2.335 19 L HA 0.420 4.760 4.340 0.000 0.000 0.268 19 L C -0.298 176.535 176.870 -0.061 0.000 1.037 19 L CA 0.015 54.802 54.840 -0.089 0.000 0.895 19 L CB 0.130 42.162 42.059 -0.046 0.000 1.266 19 L HN 0.593 nan 8.230 nan 0.000 0.439 20 R N 3.373 123.795 120.500 -0.131 0.000 2.674 20 R HA 0.761 5.101 4.340 0.000 0.000 0.266 20 R C -1.617 174.601 176.300 -0.137 0.000 1.016 20 R CA -0.282 55.812 56.100 -0.011 0.000 1.062 20 R CB 0.920 31.205 30.300 -0.025 0.000 1.142 20 R HN 0.440 nan 8.270 nan 0.000 0.517 21 F N -0.334 119.590 119.950 -0.044 0.000 2.538 21 F HA 0.621 5.148 4.527 0.000 0.000 0.325 21 F C 1.145 176.948 175.800 0.005 0.000 1.066 21 F CA -0.390 57.596 58.000 -0.024 0.000 0.946 21 F CB 2.829 41.827 39.000 -0.004 0.000 1.199 21 F HN 0.733 nan 8.300 nan 0.000 0.473 22 T N -0.906 113.771 114.554 0.205 0.000 2.929 22 T HA 0.347 4.697 4.350 0.000 0.000 0.284 22 T C -1.875 172.926 174.700 0.169 0.000 1.014 22 T CA -2.140 60.065 62.100 0.175 0.000 1.051 22 T CB 1.795 70.792 68.868 0.214 0.000 1.028 22 T HN 0.366 nan 8.240 nan 0.000 0.485 23 P HA -0.145 nan 4.420 nan 0.000 0.219 23 P C 1.137 178.493 177.300 0.094 0.000 1.144 23 P CA 1.061 64.217 63.100 0.093 0.000 0.806 23 P CB -0.179 31.564 31.700 0.071 0.000 0.771 24 S N -1.784 113.983 115.700 0.111 0.000 2.743 24 S HA 0.356 4.826 4.470 0.000 0.000 0.230 24 S C 1.627 176.303 174.600 0.126 0.000 0.950 24 S CA 0.176 58.437 58.200 0.100 0.000 0.976 24 S CB -1.265 61.991 63.200 0.093 0.000 0.779 24 S HN 0.331 nan 8.310 nan 0.000 0.487 25 G N 0.768 109.659 108.800 0.152 0.000 2.205 25 G HA2 -0.267 3.693 3.960 0.000 0.000 0.269 25 G HA3 -0.267 3.693 3.960 0.000 0.000 0.269 25 G C 0.361 175.419 174.900 0.264 0.000 0.977 25 G CA 0.105 45.324 45.100 0.197 0.000 0.652 25 G HN 1.361 nan 8.290 nan 0.000 0.539 26 A N -0.052 122.900 122.820 0.220 0.000 2.425 26 A HA 0.781 5.101 4.320 0.000 0.000 0.249 26 A C 0.765 178.376 177.584 0.045 0.000 1.084 26 A CA 0.945 53.104 52.037 0.204 0.000 0.781 26 A CB 0.628 19.819 19.000 0.318 0.000 1.019 26 A HN 2.014 nan 8.150 nan 0.000 0.490 27 A N 1.752 124.474 122.820 -0.163 0.000 2.306 27 A HA 0.646 4.966 4.320 0.000 0.000 0.314 27 A C -0.487 176.729 177.584 -0.613 0.000 1.164 27 A CA -0.404 51.235 52.037 -0.663 0.000 0.822 27 A CB 0.663 19.252 19.000 -0.685 0.000 1.130 27 A HN 1.391 nan 8.150 nan 0.000 0.496 28 V N 1.073 120.543 119.914 -0.741 0.000 2.567 28 V HA 0.620 4.740 4.120 0.000 0.000 0.298 28 V C 0.162 175.916 176.094 -0.565 0.000 1.047 28 V CA -0.465 61.304 62.300 -0.885 0.000 0.880 28 V CB 1.146 32.242 31.823 -1.212 0.000 1.009 28 V HN 1.265 nan 8.190 nan 0.000 0.429 29 A N 3.423 125.995 122.820 -0.413 0.000 2.290 29 A HA 0.788 5.108 4.320 0.000 0.000 0.310 29 A C -0.263 177.163 177.584 -0.265 0.000 1.202 29 A CA -0.361 51.563 52.037 -0.188 0.000 0.837 29 A CB 0.511 19.534 19.000 0.039 0.000 1.139 29 A HN 0.836 nan 8.150 nan 0.000 0.509 30 N N 1.597 120.180 118.700 -0.196 0.000 2.443 30 N HA 0.695 5.435 4.740 0.000 0.000 0.269 30 N C -0.953 174.485 175.510 -0.121 0.000 0.985 30 N CA -0.326 52.547 53.050 -0.294 0.000 0.921 30 N CB 0.566 38.923 38.487 -0.216 0.000 1.195 30 N HN 0.507 nan 8.380 nan 0.000 0.492 31 F N -0.410 119.512 119.950 -0.047 0.000 2.764 31 F HA 0.762 5.289 4.527 0.000 0.000 0.347 31 F C -0.085 175.719 175.800 0.007 0.000 1.151 31 F CA -1.110 56.880 58.000 -0.017 0.000 1.021 31 F CB 1.494 40.485 39.000 -0.015 0.000 1.438 31 F HN 0.150 nan 8.300 nan 0.000 0.516 32 T N 1.003 115.744 114.554 0.313 0.000 3.170 32 T HA 0.553 4.903 4.350 0.000 0.000 0.315 32 T C -1.357 173.493 174.700 0.250 0.000 0.967 32 T CA -0.456 61.775 62.100 0.220 0.000 1.024 32 T CB 0.458 69.417 68.868 0.151 0.000 1.018 32 T HN 0.683 nan 8.240 nan 0.000 0.449 33 V N 3.721 123.775 119.914 0.233 0.000 2.881 33 V HA 0.787 4.907 4.120 0.000 0.000 0.303 33 V C 0.808 176.945 176.094 0.071 0.000 1.070 33 V CA -0.440 61.949 62.300 0.148 0.000 1.074 33 V CB 1.282 33.183 31.823 0.129 0.000 1.012 33 V HN 1.124 nan 8.190 nan 0.000 0.482 34 A N 2.715 125.529 122.820 -0.011 0.000 2.353 34 A HA 0.709 5.029 4.320 0.000 0.000 0.299 34 A C -0.357 177.115 177.584 -0.187 0.000 1.089 34 A CA -0.387 51.525 52.037 -0.209 0.000 0.736 34 A CB 1.645 20.523 19.000 -0.202 0.000 1.195 34 A HN 0.753 nan 8.150 nan 0.000 0.447 35 S N 1.696 117.258 115.700 -0.231 0.000 2.537 35 S HA 0.855 5.325 4.470 0.000 0.000 0.301 35 S C 0.455 174.954 174.600 -0.169 0.000 1.092 35 S CA 0.322 58.436 58.200 -0.143 0.000 1.048 35 S CB 1.230 64.374 63.200 -0.094 0.000 1.053 35 S HN 0.884 nan 8.310 nan 0.000 0.501 36 T N 2.412 116.906 114.554 -0.100 0.000 1.730 36 T HA 0.874 5.224 4.350 0.000 0.000 0.172 36 T C -1.687 172.988 174.700 -0.041 0.000 0.692 36 T CA 0.525 62.577 62.100 -0.080 0.000 1.059 36 T CB -1.087 67.741 68.868 -0.066 0.000 3.166 36 T HN 1.365 nan 8.240 nan 0.000 0.409 37 P HA 0.426 nan 4.420 nan 0.000 0.299 37 P C -0.102 177.193 177.300 -0.008 0.000 1.968 37 P CA 1.575 64.669 63.100 -0.010 0.000 1.762 37 P CB -1.556 30.142 31.700 -0.004 0.000 0.239 52 A N 0.718 123.488 122.820 -0.084 0.000 2.861 52 A HA 0.386 4.706 4.320 0.000 0.000 0.672 52 A C -0.043 177.376 177.584 -0.277 0.000 0.374 52 A CA 0.411 52.304 52.037 -0.240 0.000 0.264 52 A CB -0.697 18.222 19.000 -0.135 0.000 3.872 52 A HN 2.248 nan 8.150 nan 0.000 0.543 53 L N 1.060 121.939 121.223 -0.573 0.000 2.949 53 L HA 0.600 4.940 4.340 0.000 0.000 0.258 53 L C -1.706 174.848 176.870 -0.526 0.000 0.941 53 L CA -0.161 54.475 54.840 -0.341 0.000 1.053 53 L CB 1.161 43.117 42.059 -0.172 0.000 1.550 53 L HN 0.828 nan 8.230 nan 0.000 0.493 54 F N 5.695 125.658 119.950 0.022 0.000 2.361 54 F HA 0.535 5.062 4.527 0.000 0.000 0.364 54 F C 0.215 176.030 175.800 0.024 0.000 1.117 54 F CA -0.548 57.468 58.000 0.026 0.000 1.071 54 F CB 1.424 40.437 39.000 0.022 0.000 1.188 54 F HN 0.209 nan 8.300 nan 0.000 0.464 55 L N 4.612 125.917 121.223 0.137 0.000 2.298 55 L HA 0.541 4.881 4.340 0.000 0.000 0.284 55 L C -0.239 176.683 176.870 0.088 0.000 1.013 55 L CA -1.121 53.776 54.840 0.094 0.000 0.824 55 L CB 1.277 43.370 42.059 0.057 0.000 1.221 55 L HN 0.462 nan 8.230 nan 0.000 0.418 56 R N 1.796 122.327 120.500 0.053 0.000 2.491 56 R HA 0.330 4.670 4.340 0.000 0.000 0.283 56 R C -0.864 175.390 176.300 -0.078 0.000 1.072 56 R CA -0.041 56.055 56.100 -0.006 0.000 1.048 56 R CB 0.322 30.613 30.300 -0.015 0.000 0.983 56 R HN 0.499 nan 8.270 nan 0.000 0.450 57 C N 2.774 121.930 119.300 -0.241 0.000 2.626 57 C HA 0.573 5.033 4.460 0.000 0.000 0.310 57 C C -0.807 173.795 174.990 -0.646 0.000 1.191 57 C CA -1.168 57.606 59.018 -0.406 0.000 1.517 57 C CB 1.728 29.196 27.740 -0.453 0.000 2.102 57 C HN 0.809 nan 8.230 nan 0.000 0.479 58 N N 1.923 120.395 118.700 -0.380 0.000 2.269 58 N HA 0.703 5.443 4.740 0.000 0.000 0.304 58 N C -1.333 174.067 175.510 -0.183 0.000 1.072 58 N CA -0.335 52.508 53.050 -0.346 0.000 0.802 58 N CB 2.521 40.961 38.487 -0.078 0.000 1.348 58 N HN 0.777 nan 8.380 nan 0.000 0.484 59 I N 0.383 120.812 120.570 -0.234 0.000 2.569 59 I HA 0.416 4.586 4.170 0.000 0.000 0.290 59 I C -1.060 175.015 176.117 -0.071 0.000 1.088 59 I CA -0.670 60.639 61.300 0.014 0.000 1.047 59 I CB 1.994 40.069 38.000 0.125 0.000 1.237 59 I HN 0.416 nan 8.210 nan 0.000 0.421 60 W N 6.747 128.027 121.300 -0.033 0.000 2.630 60 W HA 0.635 5.295 4.660 0.000 0.000 0.365 60 W C 0.756 177.255 176.519 -0.034 0.000 1.270 60 W CA 0.824 58.142 57.345 -0.047 0.000 1.291 60 W CB 1.415 30.850 29.460 -0.041 0.000 1.440 60 W HN 0.959 nan 8.180 nan 0.000 0.652 61 R N -0.912 119.721 120.500 0.221 0.000 3.995 61 R HA -0.294 4.046 4.340 0.000 0.000 0.396 61 R C 1.126 177.450 176.300 0.039 0.000 0.241 61 R CA 2.654 58.826 56.100 0.120 0.000 1.272 61 R CB -2.173 28.200 30.300 0.120 0.000 1.078 61 R HN 0.963 nan 8.270 nan 0.000 0.526 62 E N -1.127 119.100 120.200 0.045 0.000 2.107 62 E HA 0.344 4.694 4.350 0.000 0.000 0.191 62 E C 2.888 179.499 176.600 0.019 0.000 0.982 62 E CA 2.843 59.260 56.400 0.028 0.000 0.809 62 E CB -0.852 28.870 29.700 0.037 0.000 0.756 62 E HN 2.255 nan 8.360 nan 0.000 0.459 63 A N 1.099 123.940 122.820 0.034 0.000 1.958 63 A HA 0.086 4.406 4.320 0.000 0.000 0.221 63 A C 2.825 180.426 177.584 0.028 0.000 1.178 63 A CA 2.761 54.820 52.037 0.037 0.000 0.642 63 A CB -0.836 18.200 19.000 0.060 0.000 0.816 63 A HN 1.075 nan 8.150 nan 0.000 0.453 64 A N -0.492 122.332 122.820 0.006 0.000 1.902 64 A HA -0.187 4.133 4.320 0.000 0.000 0.217 64 A C 1.964 179.512 177.584 -0.061 0.000 1.181 64 A CA 1.676 53.686 52.037 -0.046 0.000 0.623 64 A CB -0.478 18.419 19.000 -0.173 0.000 0.818 64 A HN 0.663 nan 8.150 nan 0.000 0.443 65 E N -0.275 119.889 120.200 -0.059 0.000 2.107 65 E HA -0.137 4.213 4.350 0.000 0.000 0.191 65 E C 1.744 178.340 176.600 -0.006 0.000 0.982 65 E CA 0.853 57.233 56.400 -0.034 0.000 0.809 65 E CB -0.195 29.505 29.700 0.001 0.000 0.756 65 E HN 0.550 nan 8.360 nan 0.000 0.459 66 N N 0.852 119.552 118.700 -0.001 0.000 2.058 66 N HA -0.134 4.606 4.740 0.000 0.000 0.191 66 N C 1.953 177.453 175.510 -0.017 0.000 1.037 66 N CA 0.907 53.956 53.050 -0.002 0.000 0.848 66 N CB -0.525 37.964 38.487 0.002 0.000 1.021 66 N HN -0.011 nan 8.380 nan 0.000 0.422 67 V N 1.492 121.395 119.914 -0.019 0.000 2.867 67 V HA -0.138 3.982 4.120 0.000 0.000 0.260 67 V C 2.139 178.204 176.094 -0.049 0.000 1.099 67 V CA 1.500 63.765 62.300 -0.058 0.000 1.122 67 V CB -0.801 30.990 31.823 -0.053 0.000 0.708 67 V HN 0.320 nan 8.190 nan 0.000 0.490 68 A N -0.872 121.938 122.820 -0.017 0.000 1.975 68 A HA -0.057 4.263 4.320 0.000 0.000 0.215 68 A C 2.134 179.714 177.584 -0.006 0.000 1.170 68 A CA 0.969 53.002 52.037 -0.007 0.000 0.656 68 A CB -0.159 18.836 19.000 -0.007 0.000 0.821 68 A HN 0.550 nan 8.150 nan 0.000 0.449 69 E N -0.658 119.539 120.200 -0.006 0.000 2.400 69 E HA 0.044 4.394 4.350 0.000 0.000 0.195 69 E C 1.601 178.192 176.600 -0.014 0.000 1.012 69 E CA 0.660 57.059 56.400 -0.002 0.000 0.875 69 E CB 0.288 29.991 29.700 0.006 0.000 0.859 69 E HN 0.548 nan 8.360 nan 0.000 0.498 70 S N -0.009 115.674 115.700 -0.028 0.000 2.506 70 S HA 0.188 4.658 4.470 0.000 0.000 0.230 70 S C 0.673 175.240 174.600 -0.054 0.000 1.066 70 S CA -0.007 58.171 58.200 -0.038 0.000 0.940 70 S CB 0.490 63.665 63.200 -0.042 0.000 0.818 70 S HN 0.047 nan 8.310 nan 0.000 0.518 71 L N 2.508 123.682 121.223 -0.082 0.000 2.343 71 L HA 0.530 4.870 4.340 0.000 0.000 0.275 71 L C 0.355 177.180 176.870 -0.076 0.000 1.056 71 L CA -0.527 54.251 54.840 -0.104 0.000 0.804 71 L CB 1.374 43.315 42.059 -0.196 0.000 1.203 71 L HN 0.220 nan 8.230 nan 0.000 0.440 72 T N -1.416 113.102 114.554 -0.060 0.000 2.773 72 T HA 0.552 4.902 4.350 0.000 0.000 0.278 72 T C -0.208 174.475 174.700 -0.029 0.000 1.011 72 T CA -1.122 60.958 62.100 -0.034 0.000 1.014 72 T CB 1.416 70.272 68.868 -0.019 0.000 1.293 72 T HN 0.666 nan 8.240 nan 0.000 0.554 73 R N -0.487 120.009 120.500 -0.008 0.000 2.707 73 R HA 0.544 4.884 4.340 0.000 0.000 0.270 73 R C 1.397 177.700 176.300 0.004 0.000 1.083 73 R CA 0.351 56.455 56.100 0.006 0.000 1.182 73 R CB -0.820 29.490 30.300 0.017 0.000 1.084 73 R HN 1.279 nan 8.270 nan 0.000 0.528 74 G N -0.157 108.653 108.800 0.017 0.000 2.322 74 G HA2 -0.408 3.552 3.960 0.000 0.000 0.264 74 G HA3 -0.408 3.552 3.960 0.000 0.000 0.264 74 G C 0.445 175.351 174.900 0.009 0.000 0.992 74 G CA 0.446 45.556 45.100 0.017 0.000 0.624 74 G HN 1.118 nan 8.290 nan 0.000 0.543 75 A N 0.198 123.014 122.820 -0.007 0.000 2.548 75 A HA 0.529 4.849 4.320 0.000 0.000 0.247 75 A C 0.794 178.369 177.584 -0.015 0.000 1.067 75 A CA 1.029 53.056 52.037 -0.017 0.000 0.757 75 A CB 0.056 19.028 19.000 -0.047 0.000 0.996 75 A HN 0.983 nan 8.150 nan 0.000 0.504 76 R N 2.310 122.815 120.500 0.009 0.000 2.296 76 R HA 0.393 4.733 4.340 0.000 0.000 0.323 76 R C -0.261 176.028 176.300 -0.018 0.000 1.067 76 R CA 0.267 56.378 56.100 0.018 0.000 0.946 76 R CB 0.051 30.394 30.300 0.070 0.000 0.991 76 R HN 0.819 nan 8.270 nan 0.000 0.448 77 V N 2.189 122.084 119.914 -0.032 0.000 3.126 77 V HA 0.663 4.783 4.120 0.000 0.000 0.314 77 V C -0.265 175.811 176.094 -0.030 0.000 1.138 77 V CA -1.151 61.117 62.300 -0.053 0.000 1.034 77 V CB 2.031 33.792 31.823 -0.103 0.000 1.075 77 V HN 0.640 nan 8.190 nan 0.000 0.442 78 I N 1.756 122.309 120.570 -0.029 0.000 2.418 78 I HA 0.635 4.805 4.170 0.000 0.000 0.287 78 I C -0.685 175.436 176.117 0.007 0.000 1.008 78 I CA -0.777 60.516 61.300 -0.012 0.000 1.104 78 I CB 1.876 39.865 38.000 -0.018 0.000 1.264 78 I HN 0.461 nan 8.210 nan 0.000 0.438 79 V N 3.944 123.875 119.914 0.029 0.000 2.769 79 V HA 0.611 4.731 4.120 0.000 0.000 0.312 79 V C -0.140 175.982 176.094 0.047 0.000 1.058 79 V CA -0.647 61.688 62.300 0.059 0.000 0.952 79 V CB 1.985 33.871 31.823 0.105 0.000 1.019 79 V HN 0.748 nan 8.190 nan 0.000 0.445 80 S N 1.051 116.784 115.700 0.055 0.000 2.750 80 S HA 0.807 5.277 4.470 0.000 0.000 0.276 80 S C -0.300 174.330 174.600 0.049 0.000 1.165 80 S CA 0.295 58.520 58.200 0.041 0.000 1.047 80 S CB 0.862 64.080 63.200 0.029 0.000 1.056 80 S HN 1.432 nan 8.310 nan 0.000 0.481 81 G N 3.277 112.103 108.800 0.043 0.000 2.634 81 G HA2 0.576 4.536 3.960 0.000 0.000 0.309 81 G HA3 0.576 4.536 3.960 0.000 0.000 0.309 81 G C -1.871 173.047 174.900 0.030 0.000 1.299 81 G CA -0.870 44.256 45.100 0.043 0.000 0.798 81 G HN 0.678 nan 8.290 nan 0.000 0.490 82 R N -0.390 120.126 120.500 0.027 0.000 2.589 82 R HA 0.537 4.877 4.340 0.000 0.000 0.293 82 R C -0.564 175.746 176.300 0.017 0.000 0.963 82 R CA -0.789 55.322 56.100 0.017 0.000 0.905 82 R CB 2.173 32.479 30.300 0.009 0.000 1.144 82 R HN 0.273 nan 8.270 nan 0.000 0.459 83 L N 2.851 124.082 121.223 0.013 0.000 2.369 83 L HA 0.273 4.613 4.340 0.000 0.000 0.279 83 L C 0.499 177.374 176.870 0.009 0.000 1.108 83 L CA -0.021 54.827 54.840 0.013 0.000 0.852 83 L CB 0.447 42.513 42.059 0.012 0.000 1.169 83 L HN 0.703 nan 8.230 nan 0.000 0.452 84 K N 3.882 124.289 120.400 0.011 0.000 2.292 84 K HA 0.435 4.755 4.320 0.000 0.000 0.257 84 K C -0.569 176.036 176.600 0.009 0.000 0.940 84 K CA -0.716 55.575 56.287 0.007 0.000 0.811 84 K CB 1.662 34.166 32.500 0.008 0.000 1.120 84 K HN 0.612 nan 8.250 nan 0.000 0.428 85 Q N 1.076 120.879 119.800 0.006 0.000 2.267 85 Q HA 0.543 4.883 4.340 0.000 0.000 0.255 85 Q C 0.713 176.717 176.000 0.007 0.000 0.923 85 Q CA -0.072 55.735 55.803 0.007 0.000 0.925 85 Q CB 0.971 29.711 28.738 0.004 0.000 1.195 85 Q HN 0.858 nan 8.270 nan 0.000 0.417 86 R N 1.360 121.867 120.500 0.010 0.000 2.542 86 R HA 0.515 4.855 4.340 0.000 0.000 0.227 86 R C 0.451 176.756 176.300 0.009 0.000 1.257 86 R CA 0.249 56.356 56.100 0.012 0.000 1.053 86 R CB -0.628 29.681 30.300 0.015 0.000 1.463 86 R HN 0.901 nan 8.270 nan 0.000 0.550 98 V N -1.644 118.276 119.914 0.011 0.000 3.181 98 V HA 0.885 5.005 4.120 0.000 0.000 0.308 98 V C -1.313 174.790 176.094 0.014 0.000 1.214 98 V CA -1.432 60.876 62.300 0.014 0.000 1.053 98 V CB 1.743 33.574 31.823 0.014 0.000 1.069 98 V HN 1.117 nan 8.190 nan 0.000 0.441 99 I N 1.121 121.701 120.570 0.017 0.000 2.436 99 I HA 0.648 4.818 4.170 0.000 0.000 0.289 99 I C -0.135 175.993 176.117 0.018 0.000 1.010 99 I CA -0.218 61.092 61.300 0.017 0.000 1.098 99 I CB 1.879 39.889 38.000 0.017 0.000 1.266 99 I HN 0.806 nan 8.210 nan 0.000 0.434 100 E N 4.308 124.517 120.200 0.015 0.000 2.404 100 E HA 0.697 5.047 4.350 0.000 0.000 0.264 100 E C -1.401 175.206 176.600 0.012 0.000 0.946 100 E CA -0.983 55.423 56.400 0.010 0.000 0.806 100 E CB 2.957 32.659 29.700 0.004 0.000 1.334 100 E HN 0.193 nan 8.360 nan 0.000 0.429 101 V N 1.294 121.209 119.914 0.002 0.000 2.540 101 V HA 0.251 4.371 4.120 0.000 0.000 0.302 101 V C -0.803 175.299 176.094 0.014 0.000 1.035 101 V CA -0.703 61.604 62.300 0.013 0.000 0.873 101 V CB 1.656 33.493 31.823 0.024 0.000 0.992 101 V HN 0.553 nan 8.190 nan 0.000 0.428 102 E N 2.955 123.180 120.200 0.041 0.000 2.046 102 E HA 0.372 4.722 4.350 0.000 0.000 0.279 102 E C -0.663 175.983 176.600 0.077 0.000 0.989 102 E CA -0.212 56.233 56.400 0.075 0.000 0.798 102 E CB 1.361 31.100 29.700 0.065 0.000 1.086 102 E HN 0.466 nan 8.360 nan 0.000 0.399 103 V N 5.490 125.459 119.914 0.092 0.000 2.421 103 V HA -0.012 4.108 4.120 0.000 0.000 0.271 103 V C 0.296 176.459 176.094 0.116 0.000 1.031 103 V CA 0.486 62.859 62.300 0.123 0.000 1.032 103 V CB 0.831 32.777 31.823 0.206 0.000 1.009 103 V HN 0.698 nan 8.190 nan 0.000 0.477 104 D N 2.372 122.824 120.400 0.087 0.000 2.277 104 D HA 0.101 4.741 4.640 0.000 0.000 0.209 104 D C 0.506 176.845 176.300 0.064 0.000 0.970 104 D CA 0.640 54.681 54.000 0.069 0.000 0.874 104 D CB 0.445 41.273 40.800 0.046 0.000 0.982 104 D HN 0.499 nan 8.370 nan 0.000 0.504 105 E N -0.021 120.217 120.200 0.064 0.000 2.356 105 E HA 0.591 4.941 4.350 0.000 0.000 0.275 105 E C -1.235 175.399 176.600 0.057 0.000 0.904 105 E CA -0.891 55.539 56.400 0.050 0.000 0.757 105 E CB 3.064 32.783 29.700 0.032 0.000 1.232 105 E HN -0.065 nan 8.360 nan 0.000 0.442 106 I N -0.047 120.545 120.570 0.036 0.000 2.752 106 I HA 0.612 4.782 4.170 0.000 0.000 0.290 106 I C -1.293 174.813 176.117 -0.019 0.000 1.507 106 I CA 0.088 61.397 61.300 0.015 0.000 1.038 106 I CB 1.932 39.949 38.000 0.027 0.000 1.390 106 I HN 0.527 nan 8.210 nan 0.000 0.435 107 G N 5.476 114.254 108.800 -0.036 0.000 2.684 107 G HA2 0.753 4.713 3.960 0.000 0.000 0.290 107 G HA3 0.753 4.713 3.960 0.000 0.000 0.290 107 G C -3.413 171.454 174.900 -0.054 0.000 1.425 107 G CA -1.297 43.778 45.100 -0.042 0.000 0.822 107 G HN 0.379 nan 8.290 nan 0.000 0.482 108 P HA 0.331 nan 4.420 nan 0.000 0.287 108 P C -0.071 177.204 177.300 -0.041 0.000 1.281 108 P CA -0.361 62.710 63.100 -0.049 0.000 0.781 108 P CB 1.675 33.349 31.700 -0.042 0.000 0.903 109 S N 3.505 119.180 115.700 -0.041 0.000 2.457 109 S HA 0.084 4.554 4.470 0.000 0.000 0.294 109 S C 1.176 175.739 174.600 -0.061 0.000 1.201 109 S CA -0.388 57.780 58.200 -0.055 0.000 1.112 109 S CB -0.845 62.319 63.200 -0.059 0.000 1.018 109 S HN 0.331 nan 8.310 nan 0.000 0.511 110 L N 4.965 126.148 121.223 -0.066 0.000 2.633 110 L HA 0.005 4.345 4.340 0.000 0.000 0.235 110 L C 2.493 179.302 176.870 -0.102 0.000 1.163 110 L CA 0.320 55.124 54.840 -0.060 0.000 0.859 110 L CB -0.450 41.580 42.059 -0.049 0.000 0.973 110 L HN 0.695 nan 8.230 nan 0.000 0.451 111 R N 0.873 121.258 120.500 -0.192 0.000 2.097 111 R HA -0.221 4.119 4.340 0.000 0.000 0.236 111 R C 0.998 177.073 176.300 -0.375 0.000 1.135 111 R CA 2.161 58.025 56.100 -0.394 0.000 0.934 111 R CB -0.203 29.680 30.300 -0.695 0.000 0.846 111 R HN 0.368 nan 8.270 nan 0.000 0.431 112 Y N -1.217 119.076 120.300 -0.012 0.000 2.636 112 Y HA 0.544 5.094 4.550 0.000 0.000 0.260 112 Y C 0.163 176.056 175.900 -0.012 0.000 1.177 112 Y CA -0.483 57.610 58.100 -0.011 0.000 1.209 112 Y CB 1.083 39.536 38.460 -0.011 0.000 1.166 112 Y HN 0.221 nan 8.280 nan 0.000 0.531 113 A N -0.042 122.828 122.820 0.084 0.000 2.567 113 A HA 0.829 5.149 4.320 0.000 0.000 0.289 113 A C -0.158 177.436 177.584 0.017 0.000 1.177 113 A CA -0.354 51.714 52.037 0.051 0.000 0.694 113 A CB 0.866 19.893 19.000 0.044 0.000 1.292 113 A HN 0.069 nan 8.150 nan 0.000 0.425 114 T N -2.547 112.013 114.554 0.011 0.000 2.804 114 T HA 0.852 5.202 4.350 0.000 0.000 0.272 114 T C 0.662 175.359 174.700 -0.004 0.000 0.986 114 T CA 0.090 62.191 62.100 0.001 0.000 0.999 114 T CB 1.128 69.998 68.868 0.003 0.000 1.307 114 T HN 1.758 nan 8.240 nan 0.000 0.586 115 A N 0.048 122.865 122.820 -0.006 0.000 3.711 115 A HA 0.843 5.163 4.320 0.000 0.000 0.185 115 A C 0.147 177.727 177.584 -0.007 0.000 1.697 115 A CA -0.078 51.955 52.037 -0.008 0.000 1.787 115 A CB -0.541 18.454 19.000 -0.009 0.000 1.545 115 A HN 1.285 nan 8.150 nan 0.000 0.553 116 K N -2.729 117.668 120.400 -0.006 0.000 4.040 116 K HA -0.009 4.311 4.320 0.000 0.000 0.813 116 K C -0.832 175.765 176.600 -0.006 0.000 2.125 116 K CA 0.420 56.704 56.287 -0.005 0.000 1.653 116 K CB -0.975 31.523 32.500 -0.004 0.000 3.227 116 K HN 1.436 nan 8.250 nan 0.000 0.129 117 V N 2.189 122.100 119.914 -0.005 0.000 5.989 117 V HA 0.600 4.720 4.120 0.000 0.000 0.079 117 V C 0.353 176.446 176.094 -0.002 0.000 0.875 117 V CA 2.431 64.728 62.300 -0.005 0.000 1.165 117 V CB 0.085 31.904 31.823 -0.006 0.000 2.011 117 V HN 1.905 nan 8.190 nan 0.000 0.555 118 N N 0.000 118.699 118.700 -0.001 0.000 1.763 118 N HA 0.000 4.740 4.740 0.000 0.000 0.220 118 N CA 0.000 53.051 53.050 0.001 0.000 0.885 118 N CB 0.000 38.488 38.487 0.002 0.000 1.341 118 N HN 0.000 nan 8.380 nan 0.000 0.667