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_B DATA FIRST_RESID 3 DATA SEQUENCE GDTTITIVGN LTADPELRFT PSGAAVANFT VASTXXXXXX XXXXXXXXEA DATA SEQUENCE LFLRCNIWRE AAENVAESLT RGARVIVSGR LKQRSXXXXX XXXXTVIEVE DATA SEQUENCE VDEIGPSLRY ATAKVNKASR S 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 3.970 3.960 0.016 0.000 0.244 3 G C 0.000 174.895 174.900 -0.008 0.000 0.946 3 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 4 D N 0.861 121.256 120.400 -0.008 0.000 2.891 4 D HA 0.380 5.029 4.640 0.016 0.000 0.312 4 D C 0.560 176.857 176.300 -0.006 0.000 1.354 4 D CA 0.067 54.061 54.000 -0.009 0.000 0.838 4 D CB 0.995 41.788 40.800 -0.012 0.000 1.117 4 D HN 0.514 nan 8.370 nan 0.000 0.473 5 T N 1.188 115.740 114.554 -0.004 0.000 2.153 5 T HA -0.154 4.206 4.350 0.016 0.000 0.179 5 T C 0.328 175.029 174.700 0.001 0.000 1.064 5 T CA 0.674 62.774 62.100 -0.001 0.000 1.637 5 T CB -0.350 68.518 68.868 -0.001 0.000 0.966 5 T HN 0.358 nan 8.240 nan 0.000 0.412 6 T N 4.327 118.883 114.554 0.003 0.000 2.918 6 T HA 0.763 5.123 4.350 0.016 0.000 0.286 6 T C -0.090 174.614 174.700 0.008 0.000 1.026 6 T CA -1.102 61.002 62.100 0.006 0.000 1.031 6 T CB 1.780 70.652 68.868 0.006 0.000 1.046 6 T HN 0.753 nan 8.240 nan 0.000 0.479 7 I N 0.222 120.799 120.570 0.011 0.000 2.934 7 I HA 0.635 4.814 4.170 0.016 0.000 0.306 7 I C -1.320 174.807 176.117 0.016 0.000 1.110 7 I CA -0.714 60.594 61.300 0.013 0.000 1.019 7 I CB 2.508 40.516 38.000 0.012 0.000 1.227 7 I HN 0.776 nan 8.210 nan 0.000 0.434 8 T N 6.918 121.481 114.554 0.016 0.000 2.949 8 T HA 0.548 4.908 4.350 0.016 0.000 0.300 8 T C -0.726 173.985 174.700 0.018 0.000 0.988 8 T CA -0.232 61.879 62.100 0.018 0.000 0.993 8 T CB 0.916 69.792 68.868 0.013 0.000 0.984 8 T HN 0.309 nan 8.240 nan 0.000 0.442 9 I N 2.475 123.060 120.570 0.024 0.000 2.433 9 I HA 0.570 4.750 4.170 0.016 0.000 0.292 9 I C -0.409 175.722 176.117 0.023 0.000 1.001 9 I CA -1.223 60.090 61.300 0.022 0.000 1.119 9 I CB 2.002 40.016 38.000 0.024 0.000 1.289 9 I HN 0.229 nan 8.210 nan 0.000 0.438 10 V N 5.556 125.478 119.914 0.014 0.000 2.275 10 V HA 0.753 4.883 4.120 0.016 0.000 0.272 10 V C 0.464 176.563 176.094 0.008 0.000 1.028 10 V CA -0.066 62.239 62.300 0.009 0.000 0.810 10 V CB 0.567 32.389 31.823 -0.001 0.000 1.043 10 V HN 1.028 nan 8.190 nan 0.000 0.453 11 G N 3.819 112.625 108.800 0.010 0.000 2.947 11 G HA2 0.452 4.422 3.960 0.016 0.000 0.293 11 G HA3 0.452 4.422 3.960 0.016 0.000 0.293 11 G C -1.307 173.591 174.900 -0.003 0.000 1.243 11 G CA -0.641 44.456 45.100 -0.005 0.000 0.802 11 G HN 0.410 nan 8.290 nan 0.000 0.560 12 N N 0.294 118.977 118.700 -0.029 0.000 2.321 12 N HA 0.396 5.145 4.740 0.016 0.000 0.299 12 N C -0.541 174.953 175.510 -0.028 0.000 1.048 12 N CA -0.431 52.605 53.050 -0.024 0.000 0.836 12 N CB 2.439 40.906 38.487 -0.033 0.000 1.269 12 N HN 0.280 nan 8.380 nan 0.000 0.486 13 L N 1.564 122.790 121.223 0.004 0.000 2.410 13 L HA 0.088 4.438 4.340 0.016 0.000 0.273 13 L C 2.085 178.956 176.870 0.002 0.000 1.144 13 L CA -0.094 54.768 54.840 0.037 0.000 0.863 13 L CB 0.337 42.415 42.059 0.032 0.000 1.140 13 L HN 0.708 nan 8.230 nan 0.000 0.463 14 T N -0.276 114.279 114.554 0.001 0.000 2.857 14 T HA 0.117 4.477 4.350 0.016 0.000 0.266 14 T C 0.755 175.467 174.700 0.021 0.000 1.048 14 T CA 0.621 62.714 62.100 -0.011 0.000 1.139 14 T CB 0.251 69.114 68.868 -0.008 0.000 0.874 14 T HN 0.655 nan 8.240 nan 0.000 0.455 15 A N 0.795 123.641 122.820 0.043 0.000 2.726 15 A HA 0.685 5.015 4.320 0.016 0.000 0.248 15 A C -1.466 176.138 177.584 0.034 0.000 1.249 15 A CA -0.870 51.191 52.037 0.040 0.000 0.846 15 A CB 0.721 19.751 19.000 0.050 0.000 1.391 15 A HN 0.249 nan 8.150 nan 0.000 0.497 16 D N 1.722 122.137 120.400 0.024 0.000 2.193 16 D HA 0.470 5.120 4.640 0.016 0.000 0.244 16 D C -2.488 173.819 176.300 0.012 0.000 1.064 16 D CA -1.190 52.811 54.000 0.001 0.000 0.845 16 D CB 0.977 41.775 40.800 -0.004 0.000 1.148 16 D HN 0.202 nan 8.370 nan 0.000 0.464 17 P HA -0.085 nan 4.420 nan 0.000 0.257 17 P C -0.661 176.644 177.300 0.007 0.000 1.162 17 P CA 0.327 63.421 63.100 -0.009 0.000 0.762 17 P CB 0.393 32.000 31.700 -0.155 0.000 0.753 18 E N 3.258 123.479 120.200 0.035 0.000 2.014 18 E HA 0.307 4.667 4.350 0.016 0.000 0.275 18 E C -0.045 176.538 176.600 -0.027 0.000 0.997 18 E CA -0.650 55.754 56.400 0.007 0.000 0.804 18 E CB 0.738 30.445 29.700 0.011 0.000 1.090 18 E HN 0.453 nan 8.360 nan 0.000 0.401 19 L N 3.397 124.600 121.223 -0.034 0.000 2.399 19 L HA 0.488 4.838 4.340 0.016 0.000 0.266 19 L C -0.201 176.636 176.870 -0.055 0.000 1.114 19 L CA -0.238 54.550 54.840 -0.087 0.000 0.804 19 L CB 0.703 42.725 42.059 -0.061 0.000 1.146 19 L HN 0.523 nan 8.230 nan 0.000 0.451 20 R N 2.154 122.551 120.500 -0.171 0.000 2.716 20 R HA 0.534 4.884 4.340 0.016 0.000 0.271 20 R C -1.831 174.339 176.300 -0.216 0.000 1.028 20 R CA -0.514 55.569 56.100 -0.028 0.000 0.883 20 R CB 1.619 31.897 30.300 -0.038 0.000 1.250 20 R HN 0.237 nan 8.270 nan 0.000 0.465 21 F N 0.066 120.000 119.950 -0.027 0.000 2.520 21 F HA 0.462 5.001 4.527 0.020 0.000 0.322 21 F C 0.464 176.270 175.800 0.010 0.000 1.103 21 F CA -0.727 57.269 58.000 -0.008 0.000 0.926 21 F CB 2.238 41.239 39.000 0.002 0.000 1.154 21 F HN 0.477 nan 8.300 nan 0.000 0.453 22 T N -0.172 114.479 114.554 0.161 0.000 2.913 22 T HA 0.281 4.641 4.350 0.016 0.000 0.287 22 T C -1.745 173.038 174.700 0.139 0.000 1.008 22 T CA -1.915 60.267 62.100 0.136 0.000 1.067 22 T CB 1.535 70.489 68.868 0.143 0.000 0.996 22 T HN 0.404 nan 8.240 nan 0.000 0.513 23 P HA -0.151 nan 4.420 nan 0.000 0.222 23 P C 1.419 178.769 177.300 0.084 0.000 1.142 23 P CA 1.039 64.189 63.100 0.083 0.000 0.788 23 P CB -0.173 31.565 31.700 0.064 0.000 0.767 24 S N -1.671 114.088 115.700 0.098 0.000 2.555 24 S HA 0.184 4.664 4.470 0.016 0.000 0.230 24 S C 1.796 176.458 174.600 0.104 0.000 0.978 24 S CA 0.687 58.942 58.200 0.091 0.000 0.934 24 S CB -1.217 62.042 63.200 0.098 0.000 0.766 24 S HN 0.331 nan 8.310 nan 0.000 0.533 25 G N 0.663 109.542 108.800 0.132 0.000 2.176 25 G HA2 -0.126 3.844 3.960 0.016 0.000 0.253 25 G HA3 -0.126 3.844 3.960 0.016 0.000 0.253 25 G C 0.199 175.222 174.900 0.205 0.000 0.979 25 G CA -0.062 45.134 45.100 0.159 0.000 0.641 25 G HN 1.297 nan 8.290 nan 0.000 0.530 26 A N 0.127 123.049 122.820 0.170 0.000 2.331 26 A HA 0.914 5.244 4.320 0.016 0.000 0.283 26 A C 0.748 178.348 177.584 0.027 0.000 1.142 26 A CA 0.958 53.081 52.037 0.145 0.000 0.812 26 A CB 0.848 19.970 19.000 0.203 0.000 1.074 26 A HN 2.007 nan 8.150 nan 0.000 0.497 27 A N 1.269 124.001 122.820 -0.146 0.000 2.271 27 A HA 0.713 5.042 4.320 0.016 0.000 0.288 27 A C -0.449 176.868 177.584 -0.446 0.000 1.094 27 A CA -0.374 51.330 52.037 -0.554 0.000 0.828 27 A CB 0.669 19.209 19.000 -0.767 0.000 1.091 27 A HN 1.514 nan 8.150 nan 0.000 0.493 28 V N -0.170 119.400 119.914 -0.573 0.000 2.739 28 V HA 0.574 4.704 4.120 0.016 0.000 0.293 28 V C -0.137 175.675 176.094 -0.470 0.000 1.199 28 V CA -0.217 61.659 62.300 -0.707 0.000 0.931 28 V CB 1.036 32.288 31.823 -0.951 0.000 1.052 28 V HN 1.435 nan 8.190 nan 0.000 0.441 29 A N 3.870 126.489 122.820 -0.336 0.000 2.337 29 A HA 0.941 5.271 4.320 0.016 0.000 0.329 29 A C -0.497 177.073 177.584 -0.023 0.000 1.146 29 A CA -0.567 51.391 52.037 -0.133 0.000 0.800 29 A CB 1.015 19.985 19.000 -0.050 0.000 1.220 29 A HN 0.852 nan 8.150 nan 0.000 0.472 30 N N 0.284 119.002 118.700 0.029 0.000 2.314 30 N HA 0.826 5.575 4.740 0.016 0.000 0.304 30 N C -1.141 174.488 175.510 0.199 0.000 1.073 30 N CA -0.193 52.858 53.050 0.002 0.000 0.822 30 N CB 1.780 40.217 38.487 -0.083 0.000 1.280 30 N HN 0.619 nan 8.380 nan 0.000 0.489 31 F N -2.349 117.567 119.950 -0.057 0.000 2.669 31 F HA 0.440 4.994 4.527 0.045 0.000 0.315 31 F C -0.770 175.015 175.800 -0.025 0.000 1.109 31 F CA -1.125 56.852 58.000 -0.039 0.000 1.028 31 F CB 0.685 39.659 39.000 -0.043 0.000 1.287 31 F HN 0.260 nan 8.300 nan 0.000 0.452 32 T N 2.276 116.833 114.554 0.006 0.000 2.795 32 T HA 0.686 5.046 4.350 0.016 0.000 0.282 32 T C -1.053 173.654 174.700 0.012 0.000 0.980 32 T CA -0.445 61.620 62.100 -0.057 0.000 1.012 32 T CB 1.008 69.879 68.868 0.005 0.000 0.936 32 T HN 0.709 nan 8.240 nan 0.000 0.457 33 V N 4.581 124.483 119.914 -0.021 0.000 2.407 33 V HA 0.677 4.807 4.120 0.016 0.000 0.278 33 V C 0.621 176.652 176.094 -0.106 0.000 1.037 33 V CA -0.841 61.461 62.300 0.004 0.000 0.900 33 V CB 0.765 32.621 31.823 0.054 0.000 0.983 33 V HN 1.132 nan 8.190 nan 0.000 0.459 34 A N 3.980 126.678 122.820 -0.203 0.000 2.256 34 A HA 0.716 5.046 4.320 0.016 0.000 0.317 34 A C 0.021 177.468 177.584 -0.229 0.000 1.318 34 A CA -0.298 51.491 52.037 -0.414 0.000 0.894 34 A CB 1.145 19.675 19.000 -0.783 0.000 1.165 34 A HN 0.706 nan 8.150 nan 0.000 0.525 35 S N 1.359 116.976 115.700 -0.137 0.000 2.593 35 S HA 0.742 5.221 4.470 0.016 0.000 0.297 35 S C 0.691 175.280 174.600 -0.019 0.000 1.112 35 S CA 0.161 58.330 58.200 -0.051 0.000 1.043 35 S CB 0.907 64.101 63.200 -0.009 0.000 1.054 35 S HN 1.134 nan 8.310 nan 0.000 0.516 52 A N 1.478 124.382 122.820 0.140 0.000 2.332 52 A HA 0.793 5.123 4.320 0.016 0.000 0.300 52 A C -0.445 177.350 177.584 0.352 0.000 1.153 52 A CA -0.545 51.654 52.037 0.270 0.000 0.764 52 A CB 1.009 20.282 19.000 0.456 0.000 1.174 52 A HN 0.937 nan 8.150 nan 0.000 0.467 53 L N 3.928 125.320 121.223 0.282 0.000 2.262 53 L HA 0.605 4.955 4.340 0.016 0.000 0.288 53 L C -1.805 175.262 176.870 0.329 0.000 1.035 53 L CA -0.282 54.718 54.840 0.266 0.000 0.820 53 L CB 0.199 42.330 42.059 0.120 0.000 1.204 53 L HN 0.570 nan 8.230 nan 0.000 0.424 54 F N 6.229 126.180 119.950 0.001 0.000 2.313 54 F HA 0.422 4.939 4.527 -0.017 0.000 0.369 54 F C 0.158 175.950 175.800 -0.015 0.000 1.109 54 F CA -0.765 57.233 58.000 -0.003 0.000 1.132 54 F CB 1.007 40.005 39.000 -0.003 0.000 1.291 54 F HN 0.282 nan 8.300 nan 0.000 0.496 55 L N 4.110 125.389 121.223 0.093 0.000 2.280 55 L HA 0.672 5.022 4.340 0.016 0.000 0.287 55 L C 0.565 177.414 176.870 -0.036 0.000 1.023 55 L CA -0.666 54.191 54.840 0.029 0.000 0.819 55 L CB 1.004 43.067 42.059 0.006 0.000 1.212 55 L HN 0.669 nan 8.230 nan 0.000 0.420 56 R N 2.310 122.781 120.500 -0.048 0.000 2.490 56 R HA 0.546 4.896 4.340 0.016 0.000 0.280 56 R C -0.668 175.493 176.300 -0.231 0.000 1.077 56 R CA -0.264 55.758 56.100 -0.130 0.000 1.065 56 R CB 0.347 30.600 30.300 -0.078 0.000 1.003 56 R HN 0.741 nan 8.270 nan 0.000 0.470 57 C N 2.111 121.121 119.300 -0.484 0.000 2.614 57 C HA 0.735 5.205 4.460 0.016 0.000 0.320 57 C C -0.794 173.839 174.990 -0.596 0.000 1.200 57 C CA -1.004 57.650 59.018 -0.606 0.000 1.700 57 C CB 1.872 29.010 27.740 -1.004 0.000 2.275 57 C HN 1.015 nan 8.230 nan 0.000 0.492 58 N N 1.458 119.998 118.700 -0.267 0.000 2.238 58 N HA 0.721 5.471 4.740 0.016 0.000 0.302 58 N C -1.374 174.168 175.510 0.054 0.000 1.072 58 N CA -0.333 52.631 53.050 -0.143 0.000 0.792 58 N CB 2.319 40.824 38.487 0.030 0.000 1.425 58 N HN 0.707 nan 8.380 nan 0.000 0.478 59 I N 0.392 120.954 120.570 -0.014 0.000 2.644 59 I HA 0.396 4.576 4.170 0.016 0.000 0.291 59 I C -1.135 174.975 176.117 -0.011 0.000 1.180 59 I CA -0.637 60.755 61.300 0.153 0.000 1.040 59 I CB 1.950 40.081 38.000 0.217 0.000 1.255 59 I HN 0.365 nan 8.210 nan 0.000 0.422 60 W N 6.442 127.744 121.300 0.003 0.000 2.630 60 W HA 0.543 5.204 4.660 0.002 0.000 0.365 60 W C 0.296 176.795 176.519 -0.034 0.000 1.270 60 W CA -0.311 57.017 57.345 -0.027 0.000 1.291 60 W CB 1.253 30.700 29.460 -0.021 0.000 1.440 60 W HN 0.526 nan 8.180 nan 0.000 0.652 61 R N -0.867 119.766 120.500 0.222 0.000 3.699 61 R HA -0.305 4.044 4.340 0.016 0.000 0.539 61 R C 1.213 177.533 176.300 0.034 0.000 0.241 61 R CA 1.462 57.629 56.100 0.111 0.000 1.674 61 R CB -1.881 28.488 30.300 0.116 0.000 0.975 61 R HN 0.723 nan 8.270 nan 0.000 0.578 62 E N 0.609 120.832 120.200 0.039 0.000 2.136 62 E HA -0.167 4.193 4.350 0.016 0.000 0.202 62 E C 2.182 178.785 176.600 0.004 0.000 1.019 62 E CA 3.635 60.049 56.400 0.022 0.000 0.819 62 E CB -0.642 29.077 29.700 0.032 0.000 0.739 62 E HN 0.815 nan 8.360 nan 0.000 0.458 63 A N 0.959 123.791 122.820 0.019 0.000 1.927 63 A HA 0.043 4.373 4.320 0.016 0.000 0.220 63 A C 2.866 180.438 177.584 -0.020 0.000 1.185 63 A CA 3.246 55.291 52.037 0.012 0.000 0.639 63 A CB -1.006 18.023 19.000 0.048 0.000 0.820 63 A HN 1.278 nan 8.150 nan 0.000 0.451 64 A N -0.362 122.434 122.820 -0.039 0.000 1.859 64 A HA -0.247 4.083 4.320 0.016 0.000 0.217 64 A C 1.921 179.440 177.584 -0.108 0.000 1.198 64 A CA 1.868 53.844 52.037 -0.102 0.000 0.629 64 A CB -0.741 18.137 19.000 -0.204 0.000 0.830 64 A HN 0.671 nan 8.150 nan 0.000 0.446 65 E N -0.085 120.059 120.200 -0.093 0.000 2.033 65 E HA -0.225 4.135 4.350 0.016 0.000 0.199 65 E C 1.919 178.496 176.600 -0.039 0.000 1.011 65 E CA 1.296 57.667 56.400 -0.047 0.000 0.815 65 E CB -0.373 29.331 29.700 0.006 0.000 0.755 65 E HN 0.594 nan 8.360 nan 0.000 0.451 66 N N 0.690 119.369 118.700 -0.034 0.000 2.132 66 N HA -0.165 4.585 4.740 0.016 0.000 0.191 66 N C 2.023 177.491 175.510 -0.071 0.000 1.015 66 N CA 1.135 54.161 53.050 -0.039 0.000 0.864 66 N CB -0.372 38.097 38.487 -0.029 0.000 1.006 66 N HN 0.028 nan 8.380 nan 0.000 0.430 67 V N 1.774 121.627 119.914 -0.102 0.000 2.244 67 V HA -0.201 3.928 4.120 0.016 0.000 0.244 67 V C 2.570 178.568 176.094 -0.159 0.000 1.042 67 V CA 1.911 64.106 62.300 -0.175 0.000 1.006 67 V CB -1.036 30.628 31.823 -0.265 0.000 0.641 67 V HN 0.304 nan 8.190 nan 0.000 0.446 68 A N -0.105 122.641 122.820 -0.124 0.000 1.908 68 A HA -0.322 4.008 4.320 0.016 0.000 0.218 68 A C 2.191 179.739 177.584 -0.060 0.000 1.181 68 A CA 2.313 54.298 52.037 -0.087 0.000 0.627 68 A CB -0.665 18.302 19.000 -0.054 0.000 0.818 68 A HN 0.662 nan 8.150 nan 0.000 0.445 69 E N 0.405 120.577 120.200 -0.047 0.000 2.130 69 E HA -0.179 4.181 4.350 0.016 0.000 0.196 69 E C 1.574 178.152 176.600 -0.038 0.000 0.998 69 E CA 1.994 58.377 56.400 -0.029 0.000 0.806 69 E CB -0.094 29.595 29.700 -0.019 0.000 0.738 69 E HN 0.661 nan 8.360 nan 0.000 0.459 70 S N -1.415 114.251 115.700 -0.057 0.000 2.733 70 S HA 0.322 4.801 4.470 0.016 0.000 0.247 70 S C 0.127 174.683 174.600 -0.073 0.000 1.043 70 S CA -0.630 57.536 58.200 -0.056 0.000 1.066 70 S CB 0.369 63.540 63.200 -0.049 0.000 1.045 70 S HN 0.057 nan 8.310 nan 0.000 0.586 71 L N 2.381 123.543 121.223 -0.101 0.000 2.342 71 L HA 0.780 5.130 4.340 0.016 0.000 0.271 71 L C -0.069 176.743 176.870 -0.097 0.000 1.008 71 L CA -0.415 54.354 54.840 -0.119 0.000 0.818 71 L CB 2.279 44.216 42.059 -0.203 0.000 1.296 71 L HN 0.296 nan 8.230 nan 0.000 0.427 72 T N -1.756 112.753 114.554 -0.075 0.000 2.812 72 T HA 0.489 4.849 4.350 0.016 0.000 0.294 72 T C -0.182 174.496 174.700 -0.036 0.000 1.159 72 T CA -1.128 60.943 62.100 -0.048 0.000 1.008 72 T CB 1.368 70.216 68.868 -0.032 0.000 1.289 72 T HN 0.438 nan 8.240 nan 0.000 0.514 73 R N -0.060 120.429 120.500 -0.019 0.000 2.655 73 R HA 0.274 4.624 4.340 0.016 0.000 0.266 73 R C 1.562 177.854 176.300 -0.013 0.000 0.981 73 R CA 1.384 57.478 56.100 -0.009 0.000 1.098 73 R CB -0.529 29.769 30.300 -0.003 0.000 0.928 73 R HN 1.264 nan 8.270 nan 0.000 0.425 74 G N 0.595 109.387 108.800 -0.012 0.000 2.449 74 G HA2 -0.293 3.676 3.960 0.016 0.000 0.304 74 G HA3 -0.293 3.676 3.960 0.016 0.000 0.304 74 G C -0.026 174.869 174.900 -0.009 0.000 0.962 74 G CA 0.627 45.719 45.100 -0.014 0.000 0.943 74 G HN 0.779 nan 8.290 nan 0.000 0.514 75 A N -0.619 122.193 122.820 -0.013 0.000 2.301 75 A HA 0.912 5.242 4.320 0.016 0.000 0.312 75 A C 0.704 178.286 177.584 -0.003 0.000 1.182 75 A CA 0.629 52.659 52.037 -0.012 0.000 0.826 75 A CB 0.545 19.526 19.000 -0.032 0.000 1.134 75 A HN 1.842 nan 8.150 nan 0.000 0.501 76 R N 1.069 121.578 120.500 0.014 0.000 2.421 76 R HA 0.511 4.860 4.340 0.016 0.000 0.305 76 R C -0.026 176.273 176.300 -0.001 0.000 1.039 76 R CA 0.448 56.561 56.100 0.021 0.000 1.003 76 R CB -0.762 29.568 30.300 0.048 0.000 0.959 76 R HN 2.100 nan 8.270 nan 0.000 0.427 77 V N -0.115 119.800 119.914 0.002 0.000 2.925 77 V HA 0.780 4.910 4.120 0.016 0.000 0.311 77 V C -0.282 175.819 176.094 0.011 0.000 1.104 77 V CA -1.202 61.097 62.300 -0.002 0.000 0.954 77 V CB 2.277 34.098 31.823 -0.002 0.000 1.022 77 V HN 0.718 nan 8.190 nan 0.000 0.427 78 I N 3.381 123.955 120.570 0.007 0.000 2.354 78 I HA 0.659 4.839 4.170 0.016 0.000 0.292 78 I C -0.802 175.335 176.117 0.033 0.000 0.989 78 I CA -0.884 60.423 61.300 0.012 0.000 1.188 78 I CB 1.900 39.899 38.000 -0.002 0.000 1.342 78 I HN 0.466 nan 8.210 nan 0.000 0.457 79 V N 4.653 124.597 119.914 0.049 0.000 2.531 79 V HA 0.388 4.518 4.120 0.016 0.000 0.301 79 V C -0.196 175.930 176.094 0.054 0.000 1.034 79 V CA -0.512 61.832 62.300 0.074 0.000 0.865 79 V CB 1.854 33.751 31.823 0.124 0.000 0.995 79 V HN 0.780 nan 8.190 nan 0.000 0.424 80 S N 2.992 118.723 115.700 0.052 0.000 2.482 80 S HA 0.948 5.428 4.470 0.016 0.000 0.303 80 S C 0.058 174.685 174.600 0.045 0.000 1.091 80 S CA 0.433 58.656 58.200 0.038 0.000 1.057 80 S CB 1.515 64.732 63.200 0.029 0.000 1.031 80 S HN 1.325 nan 8.310 nan 0.000 0.485 81 G N 3.436 112.257 108.800 0.036 0.000 2.510 81 G HA2 0.522 4.492 3.960 0.016 0.000 0.277 81 G HA3 0.522 4.492 3.960 0.016 0.000 0.277 81 G C -1.898 173.016 174.900 0.024 0.000 1.223 81 G CA -0.823 44.300 45.100 0.037 0.000 0.887 81 G HN 0.718 nan 8.290 nan 0.000 0.485 82 R N -0.361 120.152 120.500 0.022 0.000 2.621 82 R HA 0.525 4.875 4.340 0.016 0.000 0.284 82 R C -0.661 175.646 176.300 0.011 0.000 0.998 82 R CA -0.759 55.348 56.100 0.012 0.000 0.895 82 R CB 2.387 32.690 30.300 0.004 0.000 1.195 82 R HN 0.349 nan 8.270 nan 0.000 0.450 83 L N 2.612 123.839 121.223 0.006 0.000 2.439 83 L HA 0.346 4.696 4.340 0.016 0.000 0.269 83 L C 0.441 177.313 176.870 0.004 0.000 1.179 83 L CA 0.274 55.117 54.840 0.005 0.000 0.828 83 L CB 0.423 42.485 42.059 0.004 0.000 1.106 83 L HN 0.493 nan 8.230 nan 0.000 0.467 84 K N 1.721 122.125 120.400 0.006 0.000 2.318 84 K HA 0.633 4.962 4.320 0.016 0.000 0.265 84 K C -1.176 175.428 176.600 0.006 0.000 1.055 84 K CA -0.867 55.423 56.287 0.005 0.000 0.896 84 K CB 2.538 35.044 32.500 0.011 0.000 1.479 84 K HN 0.501 nan 8.250 nan 0.000 0.449 85 Q N 0.095 119.899 119.800 0.006 0.000 2.832 85 Q HA 0.514 4.864 4.340 0.016 0.000 0.331 85 Q C -1.732 174.272 176.000 0.008 0.000 0.833 85 Q CA -0.824 54.983 55.803 0.006 0.000 0.794 85 Q CB 2.423 31.162 28.738 0.002 0.000 1.387 85 Q HN 0.505 nan 8.270 nan 0.000 0.508 86 R N -0.861 119.644 120.500 0.007 0.000 5.568 86 R HA 0.026 4.376 4.340 0.016 0.000 0.210 86 R C -1.790 174.517 176.300 0.011 0.000 0.784 86 R CA 0.657 56.761 56.100 0.008 0.000 1.163 86 R CB -1.041 29.263 30.300 0.008 0.000 1.455 86 R HN 0.621 nan 8.270 nan 0.000 0.593 98 V N 0.209 120.124 119.914 0.001 0.000 3.167 98 V HA 0.676 4.806 4.120 0.016 0.000 0.310 98 V C -0.442 175.654 176.094 0.003 0.000 1.207 98 V CA -1.369 60.931 62.300 0.001 0.000 1.059 98 V CB 2.023 33.846 31.823 -0.000 0.000 1.079 98 V HN 1.020 nan 8.190 nan 0.000 0.446 99 I N 1.438 122.011 120.570 0.004 0.000 2.331 99 I HA 0.457 4.636 4.170 0.016 0.000 0.292 99 I C 0.103 176.221 176.117 0.003 0.000 0.998 99 I CA -0.057 61.245 61.300 0.005 0.000 1.267 99 I CB 1.167 39.170 38.000 0.006 0.000 1.386 99 I HN 0.739 nan 8.210 nan 0.000 0.476 100 E N 4.766 124.966 120.200 0.001 0.000 2.334 100 E HA 0.622 4.982 4.350 0.016 0.000 0.256 100 E C -1.311 175.283 176.600 -0.009 0.000 0.958 100 E CA -0.951 55.442 56.400 -0.010 0.000 0.821 100 E CB 2.669 32.364 29.700 -0.008 0.000 1.269 100 E HN 0.211 nan 8.360 nan 0.000 0.413 101 V N 1.299 121.194 119.914 -0.031 0.000 2.459 101 V HA 0.180 4.310 4.120 0.016 0.000 0.295 101 V C -0.326 175.778 176.094 0.016 0.000 1.029 101 V CA -0.665 61.624 62.300 -0.018 0.000 0.874 101 V CB 1.372 33.169 31.823 -0.044 0.000 0.985 101 V HN 0.612 nan 8.190 nan 0.000 0.438 102 E N 3.995 124.224 120.200 0.049 0.000 2.127 102 E HA 0.296 4.656 4.350 0.016 0.000 0.262 102 E C -0.386 176.273 176.600 0.099 0.000 1.144 102 E CA -0.294 56.168 56.400 0.103 0.000 1.144 102 E CB 0.293 30.026 29.700 0.055 0.000 1.297 102 E HN 0.487 nan 8.360 nan 0.000 0.469 103 V N 3.765 123.745 119.914 0.110 0.000 2.752 103 V HA -0.120 4.010 4.120 0.016 0.000 0.306 103 V C 0.925 177.094 176.094 0.125 0.000 1.099 103 V CA 0.846 63.218 62.300 0.121 0.000 1.240 103 V CB 0.617 32.549 31.823 0.181 0.000 0.887 103 V HN 0.635 nan 8.190 nan 0.000 0.499 104 D N 1.400 121.854 120.400 0.090 0.000 2.840 104 D HA 0.136 4.786 4.640 0.016 0.000 0.277 104 D C 0.569 176.910 176.300 0.068 0.000 1.066 104 D CA 0.560 54.602 54.000 0.070 0.000 0.979 104 D CB 0.472 41.298 40.800 0.044 0.000 1.157 104 D HN 0.590 nan 8.370 nan 0.000 0.466 105 E N 0.324 120.560 120.200 0.061 0.000 2.238 105 E HA 0.544 4.903 4.350 0.016 0.000 0.267 105 E C -0.710 175.925 176.600 0.058 0.000 0.887 105 E CA -0.805 55.624 56.400 0.049 0.000 0.769 105 E CB 3.058 32.777 29.700 0.031 0.000 1.187 105 E HN 0.050 nan 8.360 nan 0.000 0.416 106 I N -0.487 120.108 120.570 0.042 0.000 2.841 106 I HA 0.735 4.914 4.170 0.016 0.000 0.298 106 I C -1.040 175.071 176.117 -0.009 0.000 1.304 106 I CA -0.128 61.191 61.300 0.033 0.000 1.019 106 I CB 2.285 40.312 38.000 0.046 0.000 1.282 106 I HN 0.532 nan 8.210 nan 0.000 0.432 107 G N 4.657 113.444 108.800 -0.022 0.000 2.523 107 G HA2 0.592 4.562 3.960 0.016 0.000 0.291 107 G HA3 0.592 4.562 3.960 0.016 0.000 0.291 107 G C -3.443 171.433 174.900 -0.039 0.000 1.450 107 G CA -1.028 44.051 45.100 -0.035 0.000 0.790 107 G HN 0.447 nan 8.290 nan 0.000 0.496 108 P HA 0.355 nan 4.420 nan 0.000 0.275 108 P C -0.194 177.089 177.300 -0.028 0.000 1.228 108 P CA -0.182 62.897 63.100 -0.036 0.000 0.786 108 P CB 1.411 33.091 31.700 -0.033 0.000 0.927 109 S N 2.042 117.727 115.700 -0.026 0.000 2.465 109 S HA 0.233 4.713 4.470 0.016 0.000 0.279 109 S C 0.608 175.183 174.600 -0.042 0.000 1.201 109 S CA -0.539 57.639 58.200 -0.036 0.000 1.053 109 S CB -0.639 62.538 63.200 -0.038 0.000 0.953 109 S HN 0.287 nan 8.310 nan 0.000 0.488 110 L N 5.744 126.936 121.223 -0.052 0.000 2.862 110 L HA 0.274 4.624 4.340 0.016 0.000 0.240 110 L C 1.985 178.804 176.870 -0.086 0.000 1.283 110 L CA -0.158 54.652 54.840 -0.049 0.000 1.117 110 L CB -0.433 41.603 42.059 -0.038 0.000 1.444 110 L HN 0.683 nan 8.230 nan 0.000 0.456 111 R N 0.230 120.640 120.500 -0.150 0.000 2.048 111 R HA -0.085 4.265 4.340 0.016 0.000 0.224 111 R C 0.779 176.902 176.300 -0.294 0.000 1.163 111 R CA 1.274 57.185 56.100 -0.315 0.000 0.956 111 R CB -0.010 29.955 30.300 -0.559 0.000 0.849 111 R HN 0.194 nan 8.270 nan 0.000 0.435 112 Y N 0.142 120.438 120.300 -0.008 0.000 2.683 112 Y HA 0.575 5.133 4.550 0.014 0.000 0.297 112 Y C -0.190 175.705 175.900 -0.009 0.000 1.147 112 Y CA -0.095 58.000 58.100 -0.008 0.000 1.274 112 Y CB 0.730 39.185 38.460 -0.009 0.000 1.143 112 Y HN 0.306 nan 8.280 nan 0.000 0.527 113 A N -0.611 122.261 122.820 0.086 0.000 2.586 113 A HA 0.696 5.026 4.320 0.016 0.000 0.291 113 A C -0.380 177.215 177.584 0.019 0.000 1.062 113 A CA -0.472 51.597 52.037 0.052 0.000 0.666 113 A CB 0.527 19.556 19.000 0.048 0.000 1.281 113 A HN 0.081 nan 8.150 nan 0.000 0.421 114 T N -1.364 113.198 114.554 0.013 0.000 2.942 114 T HA 0.990 5.350 4.350 0.016 0.000 0.289 114 T C -0.268 174.431 174.700 -0.001 0.000 1.044 114 T CA -0.231 61.870 62.100 0.003 0.000 1.023 114 T CB 1.771 70.641 68.868 0.004 0.000 1.123 114 T HN 2.499 nan 8.240 nan 0.000 0.512 115 A N 1.369 124.185 122.820 -0.006 0.000 2.560 115 A HA 0.603 4.933 4.320 0.016 0.000 0.300 115 A C -0.922 176.656 177.584 -0.009 0.000 1.062 115 A CA -0.979 51.053 52.037 -0.008 0.000 0.767 115 A CB 1.193 20.185 19.000 -0.012 0.000 1.288 115 A HN 0.667 nan 8.150 nan 0.000 0.396 116 K N 0.841 121.236 120.400 -0.009 0.000 2.095 116 K HA 0.742 5.072 4.320 0.016 0.000 0.252 116 K C 0.439 177.034 176.600 -0.010 0.000 0.977 116 K CA 0.092 56.374 56.287 -0.008 0.000 0.900 116 K CB 1.938 34.435 32.500 -0.006 0.000 1.060 116 K HN 1.207 nan 8.250 nan 0.000 0.449 117 V N -1.651 118.258 119.914 -0.009 0.000 5.994 117 V HA 0.580 4.710 4.120 0.016 0.000 0.290 117 V C -0.196 175.894 176.094 -0.007 0.000 1.597 117 V CA -0.679 61.616 62.300 -0.009 0.000 0.696 117 V CB 0.714 32.531 31.823 -0.011 0.000 1.436 117 V HN 0.965 nan 8.190 nan 0.000 0.409 118 N N -1.382 117.314 118.700 -0.006 0.000 4.790 118 N HA 0.006 4.756 4.740 0.016 0.000 0.352 118 N C -0.293 175.216 175.510 -0.002 0.000 1.812 118 N CA 1.180 54.228 53.050 -0.003 0.000 2.823 118 N CB -0.524 37.962 38.487 -0.002 0.000 0.434 118 N HN 1.415 nan 8.380 nan 0.000 0.755 119 K N 0.161 120.562 120.400 0.000 0.000 2.836 119 K HA 0.883 5.213 4.320 0.016 0.000 0.269 119 K C 0.278 176.880 176.600 0.005 0.000 2.221 119 K CA 2.191 58.480 56.287 0.003 0.000 1.199 119 K CB -0.828 31.674 32.500 0.004 0.000 2.572 119 K HN 2.396 nan 8.250 nan 0.000 0.395 120 A N -2.259 120.564 122.820 0.006 0.000 2.436 120 A HA 0.570 4.900 4.320 0.016 0.000 0.686 120 A C 0.644 178.234 177.584 0.009 0.000 0.139 120 A CA 0.896 52.937 52.037 0.007 0.000 0.025 120 A CB -2.012 16.991 19.000 0.005 0.000 3.974 120 A HN 2.951 nan 8.150 nan 0.000 0.548 121 S N -1.765 113.940 115.700 0.009 0.000 3.503 121 S HA 0.655 5.135 4.470 0.016 0.000 0.873 121 S C 0.534 175.141 174.600 0.012 0.000 0.414 121 S CA 1.118 59.324 58.200 0.010 0.000 1.407 121 S CB -1.919 61.288 63.200 0.011 0.000 0.840 121 S HN 2.832 nan 8.310 nan 0.000 1.102 122 R N 0.747 121.253 120.500 0.010 0.000 2.244 122 R HA 1.024 5.374 4.340 0.016 0.000 0.111 122 R C 1.050 177.357 176.300 0.012 0.000 0.601 122 R CA 1.547 57.653 56.100 0.011 0.000 1.800 122 R CB -1.472 28.833 30.300 0.009 0.000 0.620 122 R HN 2.841 nan 8.270 nan 0.000 0.671 123 S N 0.000 115.706 115.700 0.010 0.000 2.498 123 S HA 0.000 4.480 4.470 0.016 0.000 0.327 123 S CA 0.000 58.206 58.200 0.010 0.000 1.107 123 S CB 0.000 nan 63.200 nan 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517