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 3mxd_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.720 31.700 0.034 0.000 0.726 2 Q N 0.873 120.688 119.800 0.025 0.000 2.278 2 Q HA 0.639 4.980 4.340 0.001 0.000 0.257 2 Q C -0.933 175.087 176.000 0.034 0.000 0.928 2 Q CA -0.552 55.267 55.803 0.027 0.000 0.932 2 Q CB 0.741 29.502 28.738 0.037 0.000 1.221 2 Q HN 0.377 nan 8.270 nan 0.000 0.434 3 I N 4.155 124.741 120.570 0.027 0.000 2.382 3 I HA 0.262 4.433 4.170 0.001 0.000 0.286 3 I C 0.393 176.530 176.117 0.034 0.000 1.002 3 I CA -0.739 60.580 61.300 0.032 0.000 1.135 3 I CB 1.760 39.768 38.000 0.012 0.000 1.288 3 I HN 0.707 nan 8.210 nan 0.000 0.448 4 T N 3.565 118.165 114.554 0.075 0.000 2.788 4 T HA 0.504 4.854 4.350 0.001 0.000 0.280 4 T C 0.422 175.131 174.700 0.016 0.000 0.984 4 T CA -0.556 61.589 62.100 0.076 0.000 0.972 4 T CB 1.365 70.411 68.868 0.298 0.000 1.039 4 T HN 0.494 nan 8.240 nan 0.000 0.530 5 L N -0.328 120.805 121.223 -0.149 0.000 3.122 5 L HA 0.280 4.620 4.340 0.001 0.000 0.274 5 L C 1.504 178.251 176.870 -0.205 0.000 1.222 5 L CA -0.578 54.151 54.840 -0.185 0.000 1.028 5 L CB 0.033 41.941 42.059 -0.252 0.000 1.386 5 L HN 0.714 nan 8.230 nan 0.000 0.578 6 W N 2.029 123.323 121.300 -0.010 0.000 2.465 6 W HA -0.046 4.615 4.660 0.002 0.000 0.268 6 W C 1.202 177.714 176.519 -0.010 0.000 1.242 6 W CA 0.751 58.089 57.345 -0.010 0.000 1.248 6 W CB -0.120 29.336 29.460 -0.007 0.000 1.118 6 W HN 0.135 nan 8.180 nan 0.000 0.587 7 K N 0.716 121.215 120.400 0.164 0.000 2.350 7 K HA 0.525 4.845 4.320 0.001 0.000 0.241 7 K C 0.036 176.658 176.600 0.037 0.000 0.994 7 K CA -0.921 55.419 56.287 0.089 0.000 0.839 7 K CB 0.659 33.211 32.500 0.086 0.000 1.244 7 K HN -0.068 nan 8.250 nan 0.000 0.443 8 R N 2.133 122.645 120.500 0.020 0.000 2.538 8 R HA 0.090 4.430 4.340 0.001 0.000 0.282 8 R C -1.864 174.438 176.300 0.004 0.000 1.009 8 R CA -1.194 54.907 56.100 0.002 0.000 1.063 8 R CB 0.385 30.684 30.300 -0.001 0.000 0.945 8 R HN 0.508 nan 8.270 nan 0.000 0.414 9 P HA 0.042 nan 4.420 nan 0.000 0.241 9 P C -0.674 176.623 177.300 -0.004 0.000 1.760 9 P CA 0.231 63.329 63.100 -0.004 0.000 1.081 9 P CB 0.046 31.737 31.700 -0.015 0.000 1.975 10 L N 2.773 123.997 121.223 0.002 0.000 2.305 10 L HA 0.412 4.753 4.340 0.001 0.000 0.281 10 L C 0.866 177.738 176.870 0.004 0.000 1.085 10 L CA -0.715 54.126 54.840 0.001 0.000 0.813 10 L CB 1.395 43.455 42.059 0.002 0.000 1.157 10 L HN 0.109 nan 8.230 nan 0.000 0.436 11 V N -0.625 119.290 119.914 0.002 0.000 3.040 11 V HA 0.599 4.720 4.120 0.001 0.000 0.312 11 V C -0.062 176.035 176.094 0.005 0.000 1.115 11 V CA -0.672 61.632 62.300 0.006 0.000 0.998 11 V CB 1.851 33.678 31.823 0.007 0.000 1.042 11 V HN 0.623 nan 8.190 nan 0.000 0.433 12 T N 4.492 119.051 114.554 0.009 0.000 2.856 12 T HA 0.655 5.006 4.350 0.001 0.000 0.292 12 T C 0.028 174.734 174.700 0.009 0.000 0.980 12 T CA 0.096 62.200 62.100 0.007 0.000 1.091 12 T CB 0.508 69.381 68.868 0.008 0.000 0.936 12 T HN 0.933 nan 8.240 nan 0.000 0.503 13 I N 0.333 120.905 120.570 0.003 0.000 2.846 13 I HA 0.765 4.936 4.170 0.001 0.000 0.307 13 I C -0.416 175.700 176.117 -0.002 0.000 1.053 13 I CA -1.478 59.824 61.300 0.004 0.000 1.050 13 I CB 2.177 40.176 38.000 -0.001 0.000 1.239 13 I HN 0.430 nan 8.210 nan 0.000 0.439 14 R N 5.207 125.707 120.500 -0.001 0.000 2.393 14 R HA 0.763 5.104 4.340 0.001 0.000 0.315 14 R C -1.893 174.400 176.300 -0.011 0.000 0.952 14 R CA -0.603 55.493 56.100 -0.006 0.000 0.842 14 R CB 1.686 31.984 30.300 -0.003 0.000 1.163 14 R HN 0.935 nan 8.270 nan 0.000 0.450 15 I N 3.079 123.636 120.570 -0.022 0.000 2.692 15 I HA 0.368 4.539 4.170 0.001 0.000 0.293 15 I C 0.433 176.526 176.117 -0.041 0.000 1.200 15 I CA 0.024 61.305 61.300 -0.032 0.000 1.036 15 I CB 2.072 40.045 38.000 -0.044 0.000 1.258 15 I HN 0.898 nan 8.210 nan 0.000 0.421 16 G N 4.589 113.364 108.800 -0.042 0.000 2.296 16 G HA2 -0.155 3.805 3.960 0.001 0.000 0.282 16 G HA3 -0.155 3.805 3.960 0.001 0.000 0.282 16 G C 1.056 175.939 174.900 -0.029 0.000 1.014 16 G CA 0.576 45.651 45.100 -0.042 0.000 0.812 16 G HN 2.146 nan 8.290 nan 0.000 0.508 17 G N -1.759 107.029 108.800 -0.021 0.000 2.155 17 G HA2 -0.229 3.732 3.960 0.001 0.000 0.257 17 G HA3 -0.229 3.732 3.960 0.001 0.000 0.257 17 G C 0.171 175.061 174.900 -0.017 0.000 0.983 17 G CA 1.463 46.553 45.100 -0.016 0.000 0.676 17 G HN 1.494 nan 8.290 nan 0.000 0.528 18 Q N -0.627 119.160 119.800 -0.022 0.000 2.345 18 Q HA 0.737 5.078 4.340 0.001 0.000 0.268 18 Q C -0.147 175.842 176.000 -0.019 0.000 1.054 18 Q CA -1.037 54.753 55.803 -0.022 0.000 0.835 18 Q CB 1.118 29.839 28.738 -0.029 0.000 1.339 18 Q HN 0.299 nan 8.270 nan 0.000 0.447 19 L N 3.205 124.418 121.223 -0.015 0.000 2.289 19 L HA 0.554 4.894 4.340 0.001 0.000 0.285 19 L C -0.368 176.493 176.870 -0.014 0.000 1.049 19 L CA -0.388 54.445 54.840 -0.012 0.000 0.804 19 L CB 1.279 43.334 42.059 -0.008 0.000 1.195 19 L HN 0.585 nan 8.230 nan 0.000 0.428 20 K N 1.803 122.194 120.400 -0.014 0.000 2.444 20 K HA 0.450 4.770 4.320 0.001 0.000 0.252 20 K C -1.200 175.394 176.600 -0.010 0.000 0.993 20 K CA -0.881 55.397 56.287 -0.015 0.000 0.847 20 K CB 2.674 35.161 32.500 -0.022 0.000 1.340 20 K HN 0.435 nan 8.250 nan 0.000 0.446 21 E N 0.702 120.896 120.200 -0.010 0.000 2.191 21 E HA 0.580 4.931 4.350 0.001 0.000 0.278 21 E C -1.609 174.985 176.600 -0.010 0.000 0.972 21 E CA -0.614 55.781 56.400 -0.008 0.000 0.804 21 E CB 1.418 31.115 29.700 -0.006 0.000 1.110 21 E HN 0.609 nan 8.360 nan 0.000 0.394 22 A N 3.776 126.591 122.820 -0.009 0.000 2.556 22 A HA 0.530 4.851 4.320 0.001 0.000 0.294 22 A C -1.810 175.767 177.584 -0.011 0.000 1.091 22 A CA -0.780 51.250 52.037 -0.011 0.000 0.704 22 A CB 1.345 20.337 19.000 -0.012 0.000 1.300 22 A HN 0.560 nan 8.150 nan 0.000 0.406 23 L N 1.683 122.898 121.223 -0.014 0.000 2.264 23 L HA 0.537 4.878 4.340 0.001 0.000 0.289 23 L C -0.716 176.143 176.870 -0.018 0.000 1.044 23 L CA -0.261 54.570 54.840 -0.015 0.000 0.807 23 L CB 0.629 42.677 42.059 -0.018 0.000 1.192 23 L HN 0.584 nan 8.230 nan 0.000 0.425 24 L N 5.134 126.346 121.223 -0.019 0.000 2.456 24 L HA 0.243 4.583 4.340 0.001 0.000 0.277 24 L C -0.325 176.530 176.870 -0.026 0.000 1.124 24 L CA 0.105 54.931 54.840 -0.022 0.000 0.880 24 L CB 0.160 42.205 42.059 -0.024 0.000 1.192 24 L HN 0.600 nan 8.230 nan 0.000 0.463 25 D N 2.017 122.401 120.400 -0.026 0.000 2.408 25 D HA 0.096 4.736 4.640 0.001 0.000 0.261 25 D C 1.154 177.438 176.300 -0.028 0.000 1.190 25 D CA -0.370 53.612 54.000 -0.029 0.000 0.910 25 D CB 1.308 42.091 40.800 -0.028 0.000 1.097 25 D HN 0.581 nan 8.370 nan 0.000 0.522 26 T N -0.537 113.999 114.554 -0.030 0.000 3.035 26 T HA 0.013 4.364 4.350 0.001 0.000 0.268 26 T C 1.754 176.438 174.700 -0.026 0.000 1.109 26 T CA 0.739 62.823 62.100 -0.026 0.000 1.119 26 T CB 0.034 68.887 68.868 -0.025 0.000 0.900 26 T HN 0.277 nan 8.240 nan 0.000 0.503 27 G N 0.733 109.514 108.800 -0.032 0.000 2.920 27 G HA2 0.471 4.431 3.960 0.001 0.000 0.208 27 G HA3 0.471 4.431 3.960 0.001 0.000 0.208 27 G C 0.414 175.294 174.900 -0.032 0.000 1.159 27 G CA 0.040 45.120 45.100 -0.033 0.000 0.784 27 G HN 0.833 nan 8.290 nan 0.000 0.535 28 A N 0.265 123.068 122.820 -0.029 0.000 2.288 28 A HA 0.551 4.872 4.320 0.001 0.000 0.320 28 A C 0.602 178.174 177.584 -0.020 0.000 1.217 28 A CA -0.505 51.516 52.037 -0.028 0.000 0.840 28 A CB 1.003 19.987 19.000 -0.028 0.000 1.179 28 A HN 0.029 nan 8.150 nan 0.000 0.504 29 D N 0.820 121.209 120.400 -0.018 0.000 2.117 29 D HA -0.039 4.602 4.640 0.001 0.000 0.198 29 D C -0.092 176.206 176.300 -0.004 0.000 0.982 29 D CA 1.620 55.615 54.000 -0.009 0.000 0.828 29 D CB 0.225 41.021 40.800 -0.007 0.000 0.967 29 D HN 0.609 nan 8.370 nan 0.000 0.464 30 D N -0.526 119.870 120.400 -0.006 0.000 2.340 30 D HA 0.231 4.872 4.640 0.001 0.000 0.240 30 D C -0.400 175.899 176.300 -0.001 0.000 1.001 30 D CA -0.303 53.698 54.000 0.002 0.000 0.888 30 D CB 1.753 42.558 40.800 0.007 0.000 1.310 30 D HN -0.246 nan 8.370 nan 0.000 0.474 31 T N 0.760 115.318 114.554 0.007 0.000 2.794 31 T HA 0.382 4.733 4.350 0.001 0.000 0.296 31 T C 0.016 174.720 174.700 0.007 0.000 0.949 31 T CA -0.353 61.749 62.100 0.004 0.000 1.101 31 T CB 0.611 69.484 68.868 0.008 0.000 0.905 31 T HN 0.041 nan 8.240 nan 0.000 0.516 32 V N 5.676 125.588 119.914 -0.004 0.000 2.525 32 V HA 0.476 4.597 4.120 0.001 0.000 0.299 32 V C -0.286 175.800 176.094 -0.014 0.000 1.034 32 V CA -0.885 61.412 62.300 -0.005 0.000 0.863 32 V CB 1.412 33.227 31.823 -0.013 0.000 0.999 32 V HN 0.726 nan 8.190 nan 0.000 0.423 33 L N 2.907 124.119 121.223 -0.017 0.000 2.330 33 L HA 0.608 4.948 4.340 0.001 0.000 0.271 33 L C 0.531 177.381 176.870 -0.034 0.000 1.013 33 L CA -0.759 54.064 54.840 -0.030 0.000 0.816 33 L CB 1.981 44.014 42.059 -0.043 0.000 1.287 33 L HN 0.598 nan 8.230 nan 0.000 0.435 34 E N 0.578 120.756 120.200 -0.036 0.000 2.425 34 E HA -0.022 4.329 4.350 0.001 0.000 0.258 34 E C -0.409 176.162 176.600 -0.048 0.000 1.151 34 E CA -0.377 56.001 56.400 -0.037 0.000 0.958 34 E CB 0.488 30.169 29.700 -0.032 0.000 0.968 34 E HN 0.343 nan 8.360 nan 0.000 0.451 35 E N 1.817 121.988 120.200 -0.047 0.000 2.820 35 E HA -0.084 4.266 4.350 0.001 0.000 0.251 35 E C -0.632 175.929 176.600 -0.065 0.000 0.944 35 E CA 0.991 57.356 56.400 -0.058 0.000 0.955 35 E CB -0.088 29.583 29.700 -0.048 0.000 0.904 35 E HN 0.429 nan 8.360 nan 0.000 0.513 36 M N 1.656 121.204 119.600 -0.087 0.000 2.732 36 M HA 0.432 4.913 4.480 0.001 0.000 0.272 36 M C -1.381 174.846 176.300 -0.123 0.000 1.203 36 M CA -0.868 54.374 55.300 -0.096 0.000 0.841 36 M CB 1.497 34.034 32.600 -0.105 0.000 1.685 36 M HN 0.129 nan 8.290 nan 0.000 0.492 37 N N 0.884 119.519 118.700 -0.109 0.000 2.455 37 N HA 0.737 5.477 4.740 0.001 0.000 0.280 37 N C -1.615 173.788 175.510 -0.178 0.000 1.055 37 N CA -0.484 52.502 53.050 -0.106 0.000 0.961 37 N CB 1.550 40.009 38.487 -0.047 0.000 1.121 37 N HN 0.433 nan 8.380 nan 0.000 0.476 38 L N 2.672 123.729 121.223 -0.276 0.000 2.370 38 L HA 0.624 4.965 4.340 0.001 0.000 0.266 38 L C -2.178 174.650 176.870 -0.072 0.000 1.002 38 L CA -1.927 52.709 54.840 -0.341 0.000 0.818 38 L CB 2.005 43.533 42.059 -0.886 0.000 1.325 38 L HN 0.364 nan 8.230 nan 0.000 0.418 39 P HA 0.520 nan 4.420 nan 0.000 0.276 39 P C -0.037 177.401 177.300 0.230 0.000 1.252 39 P CA 0.056 63.227 63.100 0.119 0.000 0.802 39 P CB 0.927 32.667 31.700 0.065 0.000 1.035 40 G N -1.768 107.163 108.800 0.219 0.000 2.698 40 G HA2 0.268 4.228 3.960 0.001 0.000 0.225 40 G HA3 0.268 4.228 3.960 0.001 0.000 0.225 40 G C -0.341 174.706 174.900 0.246 0.000 1.345 40 G CA -0.309 44.913 45.100 0.202 0.000 0.871 40 G HN 0.681 nan 8.290 nan 0.000 0.540 41 K N -0.143 120.332 120.400 0.125 0.000 2.258 41 K HA 0.648 4.969 4.320 0.001 0.000 0.264 41 K C 0.478 177.066 176.600 -0.020 0.000 1.007 41 K CA 0.863 57.146 56.287 -0.006 0.000 0.941 41 K CB 0.478 32.937 32.500 -0.069 0.000 0.966 41 K HN 1.882 nan 8.250 nan 0.000 0.480 42 W N -2.055 119.076 121.300 -0.283 0.000 3.029 42 W HA 0.741 5.401 4.660 0.001 0.000 0.339 42 W C -0.506 175.854 176.519 -0.265 0.000 1.198 42 W CA -0.790 56.257 57.345 -0.497 0.000 1.148 42 W CB 0.554 29.366 29.460 -1.079 0.000 1.451 42 W HN 0.821 nan 8.180 nan 0.000 0.564 43 K N 1.821 122.245 120.400 0.040 0.000 2.270 43 K HA 0.655 4.976 4.320 0.001 0.000 0.255 43 K C -3.025 173.720 176.600 0.241 0.000 0.936 43 K CA -1.732 54.554 56.287 -0.002 0.000 0.809 43 K CB 0.918 33.407 32.500 -0.018 0.000 1.131 43 K HN 0.280 nan 8.250 nan 0.000 0.427 44 P HA 0.361 nan 4.420 nan 0.000 0.267 44 P C -0.386 176.997 177.300 0.138 0.000 1.205 44 P CA 0.013 63.273 63.100 0.266 0.000 0.765 44 P CB 0.928 32.746 31.700 0.197 0.000 0.828 45 K N 2.236 122.712 120.400 0.127 0.000 2.495 45 K HA 0.821 5.142 4.320 0.001 0.000 0.268 45 K C -0.896 175.762 176.600 0.097 0.000 1.008 45 K CA -0.716 55.628 56.287 0.094 0.000 0.882 45 K CB 1.469 34.020 32.500 0.083 0.000 1.443 45 K HN 0.467 nan 8.250 nan 0.000 0.447 46 M N 1.702 121.369 119.600 0.110 0.000 2.395 46 M HA 0.680 5.161 4.480 0.001 0.000 0.307 46 M C -0.509 175.901 176.300 0.183 0.000 1.091 46 M CA -1.036 54.359 55.300 0.158 0.000 0.919 46 M CB 1.658 34.370 32.600 0.185 0.000 1.662 46 M HN 0.789 nan 8.290 nan 0.000 0.440 47 I N -1.118 119.538 120.570 0.143 0.000 2.934 47 I HA 1.021 5.192 4.170 0.001 0.000 0.306 47 I C -0.424 175.521 176.117 -0.287 0.000 1.110 47 I CA -0.887 60.420 61.300 0.012 0.000 1.019 47 I CB 2.334 40.315 38.000 -0.032 0.000 1.227 47 I HN 0.670 nan 8.210 nan 0.000 0.434 48 G N 1.616 110.013 108.800 -0.672 0.000 2.470 48 G HA2 0.694 4.655 3.960 0.001 0.000 0.320 48 G HA3 0.694 4.655 3.960 0.001 0.000 0.320 48 G C -0.566 173.989 174.900 -0.574 0.000 1.245 48 G CA -0.530 43.785 45.100 -1.308 0.000 0.935 48 G HN 1.078 nan 8.290 nan 0.000 0.476 49 G N 0.381 108.929 108.800 -0.420 0.000 3.217 49 G HA2 0.428 4.389 3.960 0.001 0.000 0.213 49 G HA3 0.428 4.389 3.960 0.001 0.000 0.213 49 G C 0.823 175.627 174.900 -0.160 0.000 1.294 49 G CA -0.622 44.347 45.100 -0.219 0.000 0.987 49 G HN 0.594 nan 8.290 nan 0.000 0.584 50 I N -0.014 120.497 120.570 -0.097 0.000 2.493 50 I HA 0.028 4.198 4.170 0.001 0.000 0.254 50 I C 2.195 178.286 176.117 -0.043 0.000 1.160 50 I CA 1.550 62.813 61.300 -0.062 0.000 1.445 50 I CB 0.136 38.108 38.000 -0.046 0.000 1.086 50 I HN 0.486 nan 8.210 nan 0.000 0.433 51 G N -0.220 108.554 108.800 -0.044 0.000 3.126 51 G HA2 0.482 4.443 3.960 0.001 0.000 0.224 51 G HA3 0.482 4.443 3.960 0.001 0.000 0.224 51 G C 0.515 175.420 174.900 0.008 0.000 1.142 51 G CA 0.489 45.580 45.100 -0.015 0.000 0.759 51 G HN 0.637 nan 8.290 nan 0.000 0.550 52 G N -0.895 107.899 108.800 -0.009 0.000 2.293 52 G HA2 0.210 4.171 3.960 0.001 0.000 0.282 52 G HA3 0.210 4.171 3.960 0.001 0.000 0.282 52 G C -1.358 173.537 174.900 -0.008 0.000 1.299 52 G CA -1.119 44.034 45.100 0.089 0.000 1.018 52 G HN 0.120 nan 8.290 nan 0.000 0.478 53 F N 0.727 120.678 119.950 0.002 0.000 2.470 53 F HA 0.824 5.351 4.527 0.000 0.000 0.329 53 F C 1.067 176.869 175.800 0.004 0.000 1.072 53 F CA -0.448 57.555 58.000 0.004 0.000 0.989 53 F CB 1.765 40.769 39.000 0.006 0.000 1.193 53 F HN 0.628 nan 8.300 nan 0.000 0.481 54 I N -1.170 119.487 120.570 0.145 0.000 3.042 54 I HA 0.621 4.792 4.170 0.001 0.000 0.310 54 I C -1.366 174.811 176.117 0.101 0.000 1.117 54 I CA -1.263 60.091 61.300 0.091 0.000 1.003 54 I CB 2.376 40.394 38.000 0.029 0.000 1.228 54 I HN 0.381 nan 8.210 nan 0.000 0.443 55 K N 2.850 123.293 120.400 0.071 0.000 2.143 55 K HA 0.669 4.990 4.320 0.001 0.000 0.272 55 K C -0.645 175.977 176.600 0.036 0.000 1.001 55 K CA -0.659 55.667 56.287 0.065 0.000 0.915 55 K CB 2.004 34.539 32.500 0.058 0.000 1.047 55 K HN 0.579 nan 8.250 nan 0.000 0.458 56 V N -0.737 119.202 119.914 0.040 0.000 3.160 56 V HA 0.576 4.697 4.120 0.001 0.000 0.310 56 V C -0.959 175.138 176.094 0.006 0.000 1.181 56 V CA -1.355 60.951 62.300 0.011 0.000 1.047 56 V CB 1.958 33.795 31.823 0.025 0.000 1.068 56 V HN 0.672 nan 8.190 nan 0.000 0.441 57 R N 1.548 122.009 120.500 -0.065 0.000 2.295 57 R HA 0.474 4.815 4.340 0.001 0.000 0.324 57 R C -0.688 175.621 176.300 0.015 0.000 0.968 57 R CA -0.435 55.592 56.100 -0.122 0.000 0.837 57 R CB 1.829 31.735 30.300 -0.656 0.000 1.133 57 R HN 0.892 nan 8.270 nan 0.000 0.450 58 Q N 3.541 123.379 119.800 0.063 0.000 2.349 58 Q HA 0.170 4.511 4.340 0.001 0.000 0.254 58 Q C -1.374 174.622 176.000 -0.007 0.000 0.980 58 Q CA -0.386 55.463 55.803 0.076 0.000 0.924 58 Q CB 0.597 29.381 28.738 0.077 0.000 1.209 58 Q HN 0.490 nan 8.270 nan 0.000 0.445 59 Y N 2.628 122.998 120.300 0.117 0.000 2.328 59 Y HA 0.283 4.834 4.550 0.001 0.000 0.337 59 Y C -0.130 175.815 175.900 0.075 0.000 1.008 59 Y CA -0.743 57.426 58.100 0.115 0.000 1.129 59 Y CB 1.259 39.768 38.460 0.082 0.000 1.185 59 Y HN 0.576 nan 8.280 nan 0.000 0.476 60 D N 2.005 122.517 120.400 0.187 0.000 2.229 60 D HA 0.190 4.831 4.640 0.001 0.000 0.249 60 D C -0.224 176.142 176.300 0.110 0.000 1.027 60 D CA -0.460 53.612 54.000 0.119 0.000 0.923 60 D CB 1.275 42.120 40.800 0.075 0.000 1.174 60 D HN 0.426 nan 8.370 nan 0.000 0.443 61 Q N 0.031 119.878 119.800 0.078 0.000 2.439 61 Q HA -0.152 4.189 4.340 0.001 0.000 0.325 61 Q C -1.020 175.019 176.000 0.063 0.000 1.372 61 Q CA 0.500 56.340 55.803 0.061 0.000 0.909 61 Q CB -0.902 27.866 28.738 0.050 0.000 1.167 61 Q HN 0.335 nan 8.270 nan 0.000 0.418 62 I N 1.267 121.876 120.570 0.065 0.000 2.315 62 I HA 0.310 4.481 4.170 0.001 0.000 0.291 62 I C -1.979 174.154 176.117 0.027 0.000 1.006 62 I CA -2.429 58.899 61.300 0.046 0.000 1.265 62 I CB 1.105 39.128 38.000 0.040 0.000 1.387 62 I HN 0.012 nan 8.210 nan 0.000 0.475 63 P HA 0.310 nan 4.420 nan 0.000 0.276 63 P C -0.655 176.648 177.300 0.006 0.000 1.230 63 P CA -0.130 62.979 63.100 0.014 0.000 0.776 63 P CB 0.921 32.628 31.700 0.012 0.000 0.888 64 I N 0.754 121.331 120.570 0.011 0.000 2.644 64 I HA 0.352 4.523 4.170 0.001 0.000 0.291 64 I C -1.250 174.877 176.117 0.018 0.000 1.180 64 I CA -0.855 60.449 61.300 0.007 0.000 1.040 64 I CB 2.139 40.142 38.000 0.004 0.000 1.255 64 I HN 0.195 nan 8.210 nan 0.000 0.422 65 E N 7.543 127.753 120.200 0.017 0.000 2.133 65 E HA 0.556 4.907 4.350 0.001 0.000 0.274 65 E C -1.411 175.211 176.600 0.036 0.000 0.930 65 E CA -0.575 55.843 56.400 0.029 0.000 0.770 65 E CB 1.078 30.789 29.700 0.018 0.000 1.104 65 E HN 0.652 nan 8.360 nan 0.000 0.403 66 I N 4.760 125.367 120.570 0.061 0.000 2.390 66 I HA 0.169 4.339 4.170 0.001 0.000 0.283 66 I C -0.075 176.097 176.117 0.091 0.000 1.016 66 I CA -0.673 60.659 61.300 0.053 0.000 1.151 66 I CB 1.388 39.408 38.000 0.033 0.000 1.293 66 I HN 0.763 nan 8.210 nan 0.000 0.458 67 C N 5.541 124.885 119.300 0.074 0.000 4.365 67 C HA -0.182 4.279 4.460 0.001 0.000 0.299 67 C C 1.598 176.690 174.990 0.169 0.000 1.409 67 C CA 0.672 59.750 59.018 0.100 0.000 2.007 67 C CB -2.205 25.585 27.740 0.084 0.000 1.264 67 C HN 1.323 nan 8.230 nan 0.000 0.777 68 G N -0.515 108.344 108.800 0.098 0.000 2.179 68 G HA2 -0.232 3.729 3.960 0.001 0.000 0.260 68 G HA3 -0.232 3.729 3.960 0.001 0.000 0.260 68 G C -0.091 174.781 174.900 -0.046 0.000 0.977 68 G CA 0.683 45.798 45.100 0.025 0.000 0.641 68 G HN 1.006 nan 8.290 nan 0.000 0.533 69 H N 0.803 119.874 119.070 0.002 0.000 2.459 69 H HA 0.607 5.163 4.556 0.001 0.000 0.332 69 H C 0.572 175.901 175.328 0.002 0.000 1.094 69 H CA 0.084 56.134 56.048 0.003 0.000 1.224 69 H CB 1.450 31.214 29.762 0.003 0.000 1.449 69 H HN 0.521 nan 8.280 nan 0.000 0.484 70 K N 1.664 122.116 120.400 0.086 0.000 2.276 70 K HA 0.646 4.967 4.320 0.001 0.000 0.283 70 K C -0.374 176.261 176.600 0.058 0.000 1.044 70 K CA -0.201 56.117 56.287 0.052 0.000 0.944 70 K CB 0.855 33.369 32.500 0.023 0.000 1.012 70 K HN 0.751 nan 8.250 nan 0.000 0.472 71 A N 1.592 124.438 122.820 0.043 0.000 2.469 71 A HA 0.904 5.225 4.320 0.001 0.000 0.299 71 A C -0.908 176.692 177.584 0.027 0.000 1.098 71 A CA -0.728 51.330 52.037 0.035 0.000 0.737 71 A CB 1.037 20.056 19.000 0.031 0.000 1.312 71 A HN 0.748 nan 8.150 nan 0.000 0.414 72 I N 1.158 121.744 120.570 0.027 0.000 2.497 72 I HA 0.638 4.809 4.170 0.001 0.000 0.284 72 I C 0.340 176.476 176.117 0.030 0.000 1.060 72 I CA -0.188 61.129 61.300 0.027 0.000 1.071 72 I CB 1.983 39.999 38.000 0.026 0.000 1.216 72 I HN 0.950 nan 8.210 nan 0.000 0.442 73 G N 3.138 111.959 108.800 0.035 0.000 2.490 73 G HA2 0.383 4.344 3.960 0.001 0.000 0.308 73 G HA3 0.383 4.344 3.960 0.001 0.000 0.308 73 G C -1.225 173.706 174.900 0.052 0.000 1.286 73 G CA -0.481 44.642 45.100 0.039 0.000 0.825 73 G HN 0.282 nan 8.290 nan 0.000 0.479 74 T N 0.336 114.923 114.554 0.054 0.000 2.870 74 T HA 0.483 4.833 4.350 0.001 0.000 0.300 74 T C -0.202 174.542 174.700 0.072 0.000 0.989 74 T CA 0.130 62.274 62.100 0.073 0.000 1.139 74 T CB 1.197 70.103 68.868 0.063 0.000 0.920 74 T HN 0.527 nan 8.240 nan 0.000 0.537 75 V N 5.173 125.151 119.914 0.107 0.000 2.531 75 V HA 0.418 4.538 4.120 0.001 0.000 0.301 75 V C -0.240 175.941 176.094 0.145 0.000 1.034 75 V CA -0.872 61.482 62.300 0.090 0.000 0.865 75 V CB 1.617 33.469 31.823 0.048 0.000 0.995 75 V HN 0.712 nan 8.190 nan 0.000 0.424 76 L N 5.126 126.406 121.223 0.094 0.000 2.309 76 L HA 0.706 5.047 4.340 0.001 0.000 0.282 76 L C -0.648 176.260 176.870 0.064 0.000 1.036 76 L CA -0.793 54.103 54.840 0.095 0.000 0.806 76 L CB 1.816 43.908 42.059 0.054 0.000 1.220 76 L HN 0.328 nan 8.230 nan 0.000 0.429 77 V N 2.124 122.081 119.914 0.071 0.000 2.444 77 V HA 0.926 5.046 4.120 0.001 0.000 0.294 77 V C 0.322 176.402 176.094 -0.024 0.000 1.022 77 V CA -0.199 62.108 62.300 0.012 0.000 0.850 77 V CB 1.292 33.124 31.823 0.014 0.000 0.992 77 V HN 1.024 nan 8.190 nan 0.000 0.426 78 G N 5.276 114.057 108.800 -0.031 0.000 2.341 78 G HA2 0.434 4.394 3.960 0.001 0.000 0.299 78 G HA3 0.434 4.394 3.960 0.001 0.000 0.299 78 G C -3.109 171.775 174.900 -0.027 0.000 1.274 78 G CA -0.469 44.610 45.100 -0.034 0.000 0.853 78 G HN 0.380 nan 8.290 nan 0.000 0.493 79 P HA 0.195 nan 4.420 nan 0.000 0.225 79 P C 0.290 177.579 177.300 -0.018 0.000 1.768 79 P CA 0.256 63.346 63.100 -0.018 0.000 0.943 79 P CB -0.167 31.527 31.700 -0.011 0.000 1.936 80 T N 2.126 116.667 114.554 -0.022 0.000 2.913 80 T HA 0.194 4.545 4.350 0.001 0.000 0.297 80 T C -0.925 173.762 174.700 -0.023 0.000 1.029 80 T CA -1.674 60.411 62.100 -0.025 0.000 1.104 80 T CB 0.440 69.293 68.868 -0.026 0.000 0.964 80 T HN 0.085 nan 8.240 nan 0.000 0.532 81 P HA 0.077 nan 4.420 nan 0.000 0.222 81 P C 0.223 177.511 177.300 -0.019 0.000 1.147 81 P CA 0.561 63.649 63.100 -0.020 0.000 0.790 81 P CB 0.196 31.884 31.700 -0.020 0.000 0.780 82 V N -0.522 119.380 119.914 -0.021 0.000 3.147 82 V HA 0.306 4.427 4.120 0.001 0.000 0.299 82 V C -1.451 174.630 176.094 -0.021 0.000 1.302 82 V CA -1.123 61.166 62.300 -0.020 0.000 1.015 82 V CB 2.146 33.958 31.823 -0.018 0.000 1.086 82 V HN -0.193 nan 8.190 nan 0.000 0.437 83 N N 5.070 123.758 118.700 -0.021 0.000 2.447 83 N HA 0.305 5.046 4.740 0.001 0.000 0.263 83 N C -0.326 175.172 175.510 -0.020 0.000 1.226 83 N CA 0.516 53.553 53.050 -0.021 0.000 0.906 83 N CB 0.415 38.889 38.487 -0.021 0.000 1.060 83 N HN 0.766 nan 8.380 nan 0.000 0.468 84 I N -0.833 119.726 120.570 -0.019 0.000 2.498 84 I HA 0.465 4.636 4.170 0.001 0.000 0.290 84 I C -0.727 175.381 176.117 -0.016 0.000 1.032 84 I CA -1.001 60.288 61.300 -0.019 0.000 1.073 84 I CB 1.647 39.633 38.000 -0.023 0.000 1.251 84 I HN 0.040 nan 8.210 nan 0.000 0.426 85 I N 5.584 126.145 120.570 -0.015 0.000 2.301 85 I HA 0.430 4.601 4.170 0.001 0.000 0.292 85 I C 0.996 177.105 176.117 -0.014 0.000 1.046 85 I CA 0.104 61.397 61.300 -0.012 0.000 1.282 85 I CB 0.392 38.384 38.000 -0.012 0.000 1.409 85 I HN 0.876 nan 8.210 nan 0.000 0.484 86 G N 5.772 114.566 108.800 -0.010 0.000 2.537 86 G HA2 0.364 4.325 3.960 0.001 0.000 0.297 86 G HA3 0.364 4.325 3.960 0.001 0.000 0.297 86 G C 0.877 175.772 174.900 -0.008 0.000 1.310 86 G CA -0.534 44.560 45.100 -0.011 0.000 1.027 86 G HN 0.565 nan 8.290 nan 0.000 0.505 87 R N 0.110 120.605 120.500 -0.008 0.000 2.152 87 R HA -0.122 4.219 4.340 0.001 0.000 0.232 87 R C 2.395 178.695 176.300 -0.001 0.000 1.117 87 R CA 1.306 57.402 56.100 -0.006 0.000 0.981 87 R CB -0.142 30.155 30.300 -0.005 0.000 0.870 87 R HN 0.704 nan 8.270 nan 0.000 0.451 88 N N 1.255 119.957 118.700 0.004 0.000 2.205 88 N HA -0.198 4.543 4.740 0.001 0.000 0.186 88 N C 1.501 177.016 175.510 0.010 0.000 1.015 88 N CA 1.486 54.541 53.050 0.009 0.000 0.862 88 N CB -0.229 38.267 38.487 0.015 0.000 0.986 88 N HN 0.303 nan 8.380 nan 0.000 0.429 89 L N -0.281 120.946 121.223 0.006 0.000 2.425 89 L HA 0.215 4.555 4.340 0.001 0.000 0.215 89 L C 2.454 179.323 176.870 -0.002 0.000 1.065 89 L CA -0.001 54.843 54.840 0.007 0.000 0.842 89 L CB -0.162 41.902 42.059 0.008 0.000 1.033 89 L HN -0.013 nan 8.230 nan 0.000 0.474 90 L N 0.280 121.498 121.223 -0.009 0.000 2.042 90 L HA -0.202 4.139 4.340 0.001 0.000 0.210 90 L C 2.855 179.714 176.870 -0.019 0.000 1.076 90 L CA 2.050 56.878 54.840 -0.020 0.000 0.749 90 L CB -1.032 41.015 42.059 -0.021 0.000 0.893 90 L HN 0.448 nan 8.230 nan 0.000 0.432 91 T N -3.225 111.324 114.554 -0.008 0.000 2.788 91 T HA -0.247 4.104 4.350 0.001 0.000 0.268 91 T C 1.771 176.471 174.700 0.001 0.000 1.044 91 T CA 1.138 63.235 62.100 -0.004 0.000 1.139 91 T CB -0.355 68.514 68.868 0.001 0.000 0.867 91 T HN 0.384 nan 8.240 nan 0.000 0.454 92 Q N 1.047 120.850 119.800 0.006 0.000 2.124 92 Q HA 0.017 4.358 4.340 0.001 0.000 0.202 92 Q C 2.433 178.447 176.000 0.023 0.000 0.977 92 Q CA 1.601 57.414 55.803 0.017 0.000 0.850 92 Q CB -0.482 28.269 28.738 0.022 0.000 0.901 92 Q HN 0.862 nan 8.270 nan 0.000 0.429 93 I N -3.772 116.801 120.570 0.006 0.000 3.735 93 I HA 0.325 4.496 4.170 0.001 0.000 0.310 93 I C 0.791 176.874 176.117 -0.056 0.000 1.270 93 I CA 0.578 61.874 61.300 -0.006 0.000 1.207 93 I CB -0.072 37.893 38.000 -0.059 0.000 1.013 93 I HN 0.169 nan 8.210 nan 0.000 0.452 94 G N 1.317 110.100 108.800 -0.029 0.000 2.149 94 G HA2 -0.290 3.671 3.960 0.001 0.000 0.235 94 G HA3 -0.290 3.671 3.960 0.001 0.000 0.235 94 G C 0.191 175.062 174.900 -0.048 0.000 1.018 94 G CA 0.028 45.113 45.100 -0.026 0.000 0.728 94 G HN 0.575 nan 8.290 nan 0.000 0.508 95 C N 1.987 121.253 119.300 -0.056 0.000 2.585 95 C HA 0.790 5.251 4.460 0.001 0.000 0.406 95 C C 1.210 176.183 174.990 -0.028 0.000 1.312 95 C CA 0.831 59.816 59.018 -0.055 0.000 1.924 95 C CB -0.395 27.310 27.740 -0.059 0.000 2.578 95 C HN 1.080 nan 8.230 nan 0.000 0.580 96 T N 4.461 119.003 114.554 -0.020 0.000 2.901 96 T HA 0.628 4.979 4.350 0.001 0.000 0.293 96 T C -0.827 173.878 174.700 0.008 0.000 1.084 96 T CA -0.815 61.283 62.100 -0.004 0.000 1.008 96 T CB 0.976 69.842 68.868 -0.003 0.000 1.170 96 T HN 0.580 nan 8.240 nan 0.000 0.509 97 L N 2.076 123.317 121.223 0.030 0.000 2.325 97 L HA 0.564 4.904 4.340 0.001 0.000 0.279 97 L C 0.152 177.080 176.870 0.097 0.000 1.054 97 L CA -0.823 54.057 54.840 0.066 0.000 0.804 97 L CB 0.920 43.032 42.059 0.089 0.000 1.200 97 L HN 0.676 nan 8.230 nan 0.000 0.436 98 N N 3.313 122.088 118.700 0.126 0.000 2.260 98 N HA 0.646 5.387 4.740 0.001 0.000 0.293 98 N C -1.227 174.418 175.510 0.225 0.000 1.058 98 N CA -0.340 52.767 53.050 0.096 0.000 0.824 98 N CB 2.890 41.396 38.487 0.031 0.000 1.551 98 N HN 0.418 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574