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 7upj_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.015 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.718 31.700 0.029 0.000 0.726 2 Q N 0.474 120.286 119.800 0.021 0.000 2.321 2 Q HA 0.699 5.048 4.340 0.015 0.000 0.270 2 Q C -1.408 174.607 176.000 0.025 0.000 1.032 2 Q CA -0.639 55.177 55.803 0.021 0.000 0.784 2 Q CB 1.413 30.169 28.738 0.029 0.000 1.264 2 Q HN 0.374 nan 8.270 nan 0.000 0.448 3 I N 3.665 124.246 120.570 0.018 0.000 2.382 3 I HA 0.292 4.471 4.170 0.015 0.000 0.286 3 I C 0.308 176.434 176.117 0.016 0.000 1.002 3 I CA -0.691 60.621 61.300 0.019 0.000 1.135 3 I CB 1.902 39.904 38.000 0.005 0.000 1.288 3 I HN 0.668 nan 8.210 nan 0.000 0.448 4 T N 3.504 118.083 114.554 0.042 0.000 2.849 4 T HA 0.491 4.850 4.350 0.015 0.000 0.284 4 T C 0.437 175.100 174.700 -0.060 0.000 1.004 4 T CA -0.637 61.476 62.100 0.021 0.000 1.021 4 T CB 1.312 70.288 68.868 0.180 0.000 1.013 4 T HN 0.460 nan 8.240 nan 0.000 0.527 5 L N 0.128 121.199 121.223 -0.252 0.000 2.928 5 L HA 0.327 4.676 4.340 0.015 0.000 0.246 5 L C 0.934 177.610 176.870 -0.323 0.000 1.239 5 L CA -0.584 54.097 54.840 -0.265 0.000 1.035 5 L CB -0.384 41.517 42.059 -0.264 0.000 1.360 5 L HN 0.759 nan 8.230 nan 0.000 0.529 6 W N 1.054 122.350 121.300 -0.007 0.000 2.425 6 W HA -0.065 4.604 4.660 0.015 0.000 0.277 6 W C 1.277 177.791 176.519 -0.008 0.000 1.231 6 W CA 0.176 57.516 57.345 -0.008 0.000 1.248 6 W CB 0.025 29.481 29.460 -0.006 0.000 1.117 6 W HN 0.301 nan 8.180 nan 0.000 0.568 7 Q N -0.865 119.010 119.800 0.125 0.000 2.528 7 Q HA 0.501 4.850 4.340 0.015 0.000 0.289 7 Q C -0.443 175.571 176.000 0.024 0.000 1.091 7 Q CA -1.248 54.599 55.803 0.074 0.000 0.797 7 Q CB 0.963 29.750 28.738 0.083 0.000 1.466 7 Q HN -0.112 nan 8.270 nan 0.000 0.436 8 R N 1.637 122.145 120.500 0.013 0.000 2.502 8 R HA 0.081 4.430 4.340 0.015 0.000 0.292 8 R C -1.848 174.452 176.300 -0.001 0.000 0.998 8 R CA -0.871 55.227 56.100 -0.002 0.000 1.056 8 R CB -0.114 30.184 30.300 -0.003 0.000 0.939 8 R HN 0.459 nan 8.270 nan 0.000 0.411 9 P HA 0.036 nan 4.420 nan 0.000 0.249 9 P C -0.651 176.645 177.300 -0.007 0.000 1.737 9 P CA 0.245 63.340 63.100 -0.009 0.000 1.128 9 P CB 0.115 31.802 31.700 -0.020 0.000 1.942 10 L N 2.990 124.212 121.223 -0.001 0.000 2.334 10 L HA 0.514 4.863 4.340 0.015 0.000 0.277 10 L C 0.795 177.666 176.870 0.002 0.000 1.075 10 L CA -0.747 54.093 54.840 -0.001 0.000 0.804 10 L CB 1.566 43.626 42.059 0.002 0.000 1.174 10 L HN 0.132 nan 8.230 nan 0.000 0.438 11 V N -1.066 118.848 119.914 0.000 0.000 3.114 11 V HA 0.561 4.690 4.120 0.015 0.000 0.308 11 V C -0.316 175.780 176.094 0.004 0.000 1.168 11 V CA -0.638 61.664 62.300 0.003 0.000 1.015 11 V CB 1.856 33.680 31.823 0.001 0.000 1.050 11 V HN 0.620 nan 8.190 nan 0.000 0.433 12 T N 4.099 118.657 114.554 0.008 0.000 2.845 12 T HA 0.728 5.088 4.350 0.015 0.000 0.288 12 T C -0.109 174.597 174.700 0.009 0.000 0.980 12 T CA 0.024 62.128 62.100 0.007 0.000 1.071 12 T CB 0.521 69.394 68.868 0.009 0.000 0.941 12 T HN 0.906 nan 8.240 nan 0.000 0.487 13 I N 0.143 120.715 120.570 0.004 0.000 2.646 13 I HA 0.711 4.890 4.170 0.015 0.000 0.299 13 I C -0.554 175.564 176.117 0.001 0.000 1.036 13 I CA -1.181 60.121 61.300 0.005 0.000 1.074 13 I CB 2.114 40.114 38.000 -0.000 0.000 1.258 13 I HN 0.329 nan 8.210 nan 0.000 0.430 14 K N 6.045 126.446 120.400 0.002 0.000 2.394 14 K HA 0.645 4.975 4.320 0.015 0.000 0.260 14 K C -1.738 174.858 176.600 -0.007 0.000 0.967 14 K CA -0.646 55.640 56.287 -0.002 0.000 0.855 14 K CB 1.814 34.314 32.500 0.001 0.000 1.101 14 K HN 0.841 nan 8.250 nan 0.000 0.433 15 I N 3.116 123.677 120.570 -0.015 0.000 2.548 15 I HA 0.341 4.520 4.170 0.015 0.000 0.287 15 I C 0.181 176.280 176.117 -0.029 0.000 1.103 15 I CA 0.104 61.391 61.300 -0.023 0.000 1.049 15 I CB 1.512 39.493 38.000 -0.031 0.000 1.232 15 I HN 0.903 nan 8.210 nan 0.000 0.429 16 G N 4.667 113.451 108.800 -0.028 0.000 2.221 16 G HA2 -0.130 3.839 3.960 0.015 0.000 0.265 16 G HA3 -0.130 3.839 3.960 0.015 0.000 0.265 16 G C 0.997 175.884 174.900 -0.021 0.000 1.041 16 G CA 0.375 45.458 45.100 -0.029 0.000 0.807 16 G HN 1.998 nan 8.290 nan 0.000 0.502 17 G N -1.724 107.066 108.800 -0.015 0.000 2.225 17 G HA2 -0.124 3.845 3.960 0.015 0.000 0.254 17 G HA3 -0.124 3.845 3.960 0.015 0.000 0.254 17 G C 0.385 175.278 174.900 -0.011 0.000 0.988 17 G CA 1.406 46.499 45.100 -0.012 0.000 0.625 17 G HN 1.979 nan 8.290 nan 0.000 0.527 18 Q N -0.030 119.761 119.800 -0.015 0.000 2.348 18 Q HA 0.813 5.162 4.340 0.015 0.000 0.271 18 Q C -0.405 175.588 176.000 -0.012 0.000 1.067 18 Q CA -1.171 54.624 55.803 -0.013 0.000 0.839 18 Q CB 2.042 30.770 28.738 -0.017 0.000 1.354 18 Q HN 0.297 nan 8.270 nan 0.000 0.447 19 L N 1.785 123.003 121.223 -0.009 0.000 2.312 19 L HA 0.538 4.887 4.340 0.015 0.000 0.281 19 L C -0.207 176.657 176.870 -0.009 0.000 1.070 19 L CA -0.414 54.422 54.840 -0.007 0.000 0.805 19 L CB 1.033 43.090 42.059 -0.004 0.000 1.174 19 L HN 0.641 nan 8.230 nan 0.000 0.434 20 K N 2.006 122.401 120.400 -0.009 0.000 2.509 20 K HA 0.477 4.806 4.320 0.015 0.000 0.266 20 K C -1.315 175.281 176.600 -0.007 0.000 0.987 20 K CA -0.928 55.352 56.287 -0.010 0.000 0.868 20 K CB 2.713 35.204 32.500 -0.016 0.000 1.421 20 K HN 0.429 nan 8.250 nan 0.000 0.444 21 E N 0.635 120.831 120.200 -0.008 0.000 2.191 21 E HA 0.632 4.991 4.350 0.015 0.000 0.274 21 E C -1.612 174.983 176.600 -0.008 0.000 0.948 21 E CA -0.692 55.705 56.400 -0.006 0.000 0.802 21 E CB 1.616 31.313 29.700 -0.004 0.000 1.137 21 E HN 0.642 nan 8.360 nan 0.000 0.397 22 A N 3.532 126.348 122.820 -0.007 0.000 2.556 22 A HA 0.550 4.879 4.320 0.015 0.000 0.294 22 A C -1.852 175.726 177.584 -0.010 0.000 1.091 22 A CA -0.763 51.268 52.037 -0.009 0.000 0.704 22 A CB 1.341 20.335 19.000 -0.010 0.000 1.300 22 A HN 0.560 nan 8.150 nan 0.000 0.406 23 L N 1.200 122.416 121.223 -0.012 0.000 2.289 23 L HA 0.577 4.926 4.340 0.015 0.000 0.285 23 L C -0.806 176.054 176.870 -0.017 0.000 1.049 23 L CA -0.310 54.521 54.840 -0.014 0.000 0.804 23 L CB 0.941 42.990 42.059 -0.016 0.000 1.195 23 L HN 0.595 nan 8.230 nan 0.000 0.428 24 L N 4.883 126.095 121.223 -0.018 0.000 2.325 24 L HA 0.302 4.651 4.340 0.015 0.000 0.284 24 L C -0.503 176.353 176.870 -0.023 0.000 1.089 24 L CA -0.104 54.724 54.840 -0.021 0.000 0.836 24 L CB 0.498 42.542 42.059 -0.024 0.000 1.184 24 L HN 0.586 nan 8.230 nan 0.000 0.444 25 D N 2.200 122.587 120.400 -0.022 0.000 2.454 25 D HA 0.101 4.750 4.640 0.015 0.000 0.247 25 D C 1.181 177.469 176.300 -0.020 0.000 1.129 25 D CA -0.366 53.620 54.000 -0.023 0.000 0.877 25 D CB 1.603 42.389 40.800 -0.023 0.000 1.082 25 D HN 0.601 nan 8.370 nan 0.000 0.537 26 T N -0.038 114.504 114.554 -0.020 0.000 2.962 26 T HA -0.011 4.348 4.350 0.015 0.000 0.270 26 T C 1.721 176.413 174.700 -0.014 0.000 1.088 26 T CA 0.856 62.947 62.100 -0.015 0.000 1.127 26 T CB 0.021 68.883 68.868 -0.010 0.000 0.883 26 T HN 0.311 nan 8.240 nan 0.000 0.493 27 G N 0.774 109.563 108.800 -0.019 0.000 2.813 27 G HA2 0.479 4.448 3.960 0.015 0.000 0.209 27 G HA3 0.479 4.448 3.960 0.015 0.000 0.209 27 G C 0.502 175.390 174.900 -0.020 0.000 1.150 27 G CA 0.077 45.165 45.100 -0.020 0.000 0.785 27 G HN 0.839 nan 8.290 nan 0.000 0.535 28 A N 0.371 123.180 122.820 -0.019 0.000 2.301 28 A HA 0.547 4.876 4.320 0.015 0.000 0.312 28 A C 0.619 178.197 177.584 -0.010 0.000 1.182 28 A CA -0.471 51.555 52.037 -0.018 0.000 0.826 28 A CB 0.888 19.877 19.000 -0.019 0.000 1.134 28 A HN 0.073 nan 8.150 nan 0.000 0.501 29 D N 0.555 120.951 120.400 -0.007 0.000 2.240 29 D HA 0.022 4.671 4.640 0.015 0.000 0.206 29 D C -0.239 176.064 176.300 0.005 0.000 0.963 29 D CA 1.095 55.095 54.000 0.000 0.000 0.863 29 D CB 0.249 41.052 40.800 0.004 0.000 0.973 29 D HN 0.578 nan 8.370 nan 0.000 0.501 30 D N 0.076 120.479 120.400 0.005 0.000 2.374 30 D HA 0.270 4.919 4.640 0.015 0.000 0.239 30 D C -0.237 176.068 176.300 0.008 0.000 0.991 30 D CA -0.263 53.744 54.000 0.012 0.000 0.960 30 D CB 1.746 42.557 40.800 0.019 0.000 1.284 30 D HN -0.276 nan 8.370 nan 0.000 0.512 31 T N 0.590 115.152 114.554 0.013 0.000 2.799 31 T HA 0.448 4.807 4.350 0.015 0.000 0.286 31 T C -0.127 174.580 174.700 0.011 0.000 0.973 31 T CA -0.460 61.646 62.100 0.009 0.000 1.035 31 T CB 0.951 69.826 68.868 0.011 0.000 0.932 31 T HN 0.023 nan 8.240 nan 0.000 0.469 32 V N 5.312 125.227 119.914 0.002 0.000 2.588 32 V HA 0.591 4.721 4.120 0.015 0.000 0.304 32 V C -0.446 175.644 176.094 -0.007 0.000 1.042 32 V CA -0.824 61.477 62.300 0.001 0.000 0.877 32 V CB 1.605 33.425 31.823 -0.005 0.000 0.996 32 V HN 0.716 nan 8.190 nan 0.000 0.425 33 L N 2.506 123.723 121.223 -0.010 0.000 2.333 33 L HA 0.622 4.971 4.340 0.015 0.000 0.263 33 L C 0.083 176.937 176.870 -0.026 0.000 1.014 33 L CA -0.887 53.941 54.840 -0.021 0.000 0.820 33 L CB 2.427 44.468 42.059 -0.030 0.000 1.352 33 L HN 0.549 nan 8.230 nan 0.000 0.421 34 E N 0.255 120.438 120.200 -0.029 0.000 2.409 34 E HA 0.012 4.372 4.350 0.015 0.000 0.257 34 E C -0.524 176.051 176.600 -0.042 0.000 1.150 34 E CA -0.306 56.075 56.400 -0.032 0.000 0.942 34 E CB 0.479 30.163 29.700 -0.028 0.000 0.979 34 E HN 0.334 nan 8.360 nan 0.000 0.447 35 E N 2.397 122.572 120.200 -0.042 0.000 2.752 35 E HA -0.065 4.295 4.350 0.015 0.000 0.241 35 E C -0.806 175.760 176.600 -0.056 0.000 1.016 35 E CA 0.813 57.183 56.400 -0.051 0.000 0.952 35 E CB -0.229 29.445 29.700 -0.043 0.000 0.921 35 E HN 0.391 nan 8.360 nan 0.000 0.515 36 M N 1.267 120.821 119.600 -0.077 0.000 2.721 36 M HA 0.498 4.987 4.480 0.015 0.000 0.271 36 M C -0.967 175.263 176.300 -0.117 0.000 1.259 36 M CA -1.010 54.238 55.300 -0.087 0.000 0.835 36 M CB 1.726 34.272 32.600 -0.092 0.000 1.689 36 M HN 0.196 nan 8.290 nan 0.000 0.470 37 S N 1.567 117.204 115.700 -0.104 0.000 2.475 37 S HA 0.809 5.288 4.470 0.015 0.000 0.281 37 S C -0.684 173.811 174.600 -0.175 0.000 1.198 37 S CA -0.700 57.438 58.200 -0.103 0.000 1.063 37 S CB 0.589 63.761 63.200 -0.048 0.000 0.972 37 S HN 0.656 nan 8.310 nan 0.000 0.486 38 L N 2.786 123.854 121.223 -0.259 0.000 2.371 38 L HA 0.620 4.969 4.340 0.015 0.000 0.262 38 L C -2.186 174.630 176.870 -0.090 0.000 1.006 38 L CA -2.370 52.271 54.840 -0.331 0.000 0.818 38 L CB 2.222 43.777 42.059 -0.841 0.000 1.354 38 L HN 0.530 nan 8.230 nan 0.000 0.415 39 P HA 0.361 nan 4.420 nan 0.000 0.272 39 P C 0.011 177.428 177.300 0.194 0.000 1.223 39 P CA 0.321 63.469 63.100 0.082 0.000 0.784 39 P CB 1.219 32.947 31.700 0.046 0.000 0.923 40 G N 1.240 110.150 108.800 0.183 0.000 2.660 40 G HA2 -0.131 3.838 3.960 0.015 0.000 0.247 40 G HA3 -0.131 3.838 3.960 0.015 0.000 0.247 40 G C -0.761 174.275 174.900 0.226 0.000 1.328 40 G CA -0.782 44.432 45.100 0.190 0.000 0.884 40 G HN 0.731 nan 8.290 nan 0.000 0.531 41 R N -0.493 120.088 120.500 0.135 0.000 2.607 41 R HA 0.700 5.049 4.340 0.015 0.000 0.261 41 R C 0.243 176.557 176.300 0.024 0.000 1.051 41 R CA -0.149 55.978 56.100 0.045 0.000 1.110 41 R CB 1.090 31.358 30.300 -0.054 0.000 1.158 41 R HN 0.780 nan 8.270 nan 0.000 0.543 42 W N -0.095 121.066 121.300 -0.231 0.000 2.992 42 W HA 0.590 5.253 4.660 0.005 0.000 0.342 42 W C -1.410 174.973 176.519 -0.228 0.000 1.176 42 W CA -0.976 56.122 57.345 -0.411 0.000 1.118 42 W CB 0.759 29.757 29.460 -0.770 0.000 1.457 42 W HN 0.316 nan 8.180 nan 0.000 0.573 43 K N 1.614 122.069 120.400 0.092 0.000 2.435 43 K HA 0.492 4.821 4.320 0.015 0.000 0.251 43 K C -2.565 174.190 176.600 0.258 0.000 0.954 43 K CA -1.683 54.618 56.287 0.024 0.000 0.820 43 K CB 3.001 35.496 32.500 -0.009 0.000 1.292 43 K HN 0.065 nan 8.250 nan 0.000 0.436 44 P HA 0.266 nan 4.420 nan 0.000 0.279 44 P C -1.390 175.988 177.300 0.131 0.000 1.252 44 P CA -0.437 62.810 63.100 0.244 0.000 0.811 44 P CB 1.266 33.086 31.700 0.200 0.000 1.035 45 K N 1.255 121.725 120.400 0.117 0.000 2.578 45 K HA 0.502 4.831 4.320 0.015 0.000 0.269 45 K C -1.296 175.360 176.600 0.093 0.000 0.941 45 K CA -0.644 55.696 56.287 0.088 0.000 0.847 45 K CB 1.556 34.104 32.500 0.080 0.000 1.397 45 K HN 0.321 nan 8.250 nan 0.000 0.422 46 M N 5.147 124.812 119.600 0.107 0.000 2.243 46 M HA 0.444 4.933 4.480 0.015 0.000 0.324 46 M C -0.591 175.853 176.300 0.239 0.000 1.031 46 M CA -0.718 54.683 55.300 0.169 0.000 0.949 46 M CB 0.961 33.640 32.600 0.132 0.000 1.615 46 M HN 0.625 nan 8.290 nan 0.000 0.430 47 I N -0.253 120.454 120.570 0.229 0.000 2.608 47 I HA 0.925 5.104 4.170 0.015 0.000 0.295 47 I C 0.023 176.091 176.117 -0.083 0.000 1.049 47 I CA -0.810 60.560 61.300 0.117 0.000 1.063 47 I CB 2.244 40.263 38.000 0.031 0.000 1.248 47 I HN 0.635 nan 8.210 nan 0.000 0.424 48 G N 2.842 111.383 108.800 -0.432 0.000 2.367 48 G HA2 0.677 4.646 3.960 0.015 0.000 0.314 48 G HA3 0.677 4.646 3.960 0.015 0.000 0.314 48 G C -0.321 174.307 174.900 -0.454 0.000 1.130 48 G CA -0.405 44.099 45.100 -0.994 0.000 0.864 48 G HN 1.049 nan 8.290 nan 0.000 0.486 49 G N 0.050 108.628 108.800 -0.369 0.000 3.217 49 G HA2 0.420 4.389 3.960 0.015 0.000 0.213 49 G HA3 0.420 4.389 3.960 0.015 0.000 0.213 49 G C 0.734 175.530 174.900 -0.173 0.000 1.294 49 G CA -0.641 44.338 45.100 -0.201 0.000 0.987 49 G HN 0.525 nan 8.290 nan 0.000 0.584 50 I N 0.012 120.517 120.570 -0.109 0.000 2.546 50 I HA 0.087 4.266 4.170 0.015 0.000 0.255 50 I C 2.139 178.215 176.117 -0.068 0.000 1.163 50 I CA 1.270 62.522 61.300 -0.080 0.000 1.457 50 I CB 0.292 38.259 38.000 -0.056 0.000 1.092 50 I HN 0.474 nan 8.210 nan 0.000 0.434 51 G N -0.140 108.620 108.800 -0.067 0.000 3.575 51 G HA2 0.531 4.500 3.960 0.015 0.000 0.273 51 G HA3 0.531 4.500 3.960 0.015 0.000 0.273 51 G C 0.348 175.230 174.900 -0.031 0.000 1.053 51 G CA 0.368 45.444 45.100 -0.040 0.000 0.803 51 G HN 0.576 nan 8.290 nan 0.000 0.528 52 G N -0.659 108.097 108.800 -0.073 0.000 2.316 52 G HA2 0.170 4.139 3.960 0.015 0.000 0.349 52 G HA3 0.170 4.139 3.960 0.015 0.000 0.349 52 G C -1.206 173.622 174.900 -0.119 0.000 1.274 52 G CA -1.167 43.923 45.100 -0.018 0.000 1.018 52 G HN 0.141 nan 8.290 nan 0.000 0.486 53 F N 0.489 120.440 119.950 0.002 0.000 2.432 53 F HA 0.827 5.362 4.527 0.013 0.000 0.329 53 F C 1.089 176.890 175.800 0.002 0.000 1.076 53 F CA -0.175 57.827 58.000 0.003 0.000 1.018 53 F CB 1.777 40.780 39.000 0.005 0.000 1.201 53 F HN 0.627 nan 8.300 nan 0.000 0.489 54 I N -0.980 119.710 120.570 0.199 0.000 2.969 54 I HA 0.563 4.742 4.170 0.015 0.000 0.307 54 I C -1.369 174.820 176.117 0.119 0.000 1.149 54 I CA -1.140 60.228 61.300 0.114 0.000 1.008 54 I CB 2.291 40.319 38.000 0.047 0.000 1.232 54 I HN 0.246 nan 8.210 nan 0.000 0.435 55 K N 3.326 123.772 120.400 0.076 0.000 2.159 55 K HA 0.700 5.029 4.320 0.015 0.000 0.266 55 K C -0.743 175.875 176.600 0.030 0.000 0.975 55 K CA -0.547 55.778 56.287 0.064 0.000 0.865 55 K CB 2.534 35.066 32.500 0.054 0.000 1.087 55 K HN 0.668 nan 8.250 nan 0.000 0.446 56 V N -0.209 119.723 119.914 0.030 0.000 3.102 56 V HA 0.615 4.744 4.120 0.015 0.000 0.312 56 V C -0.567 175.504 176.094 -0.039 0.000 1.135 56 V CA -1.333 60.960 62.300 -0.012 0.000 1.022 56 V CB 2.089 33.921 31.823 0.015 0.000 1.056 56 V HN 0.649 nan 8.190 nan 0.000 0.436 57 R N 1.554 121.967 120.500 -0.145 0.000 2.393 57 R HA 0.554 4.903 4.340 0.015 0.000 0.310 57 R C -0.791 175.466 176.300 -0.072 0.000 0.968 57 R CA -0.480 55.456 56.100 -0.273 0.000 0.867 57 R CB 2.004 31.798 30.300 -0.843 0.000 1.124 57 R HN 0.917 nan 8.270 nan 0.000 0.450 58 Q N 3.011 122.808 119.800 -0.005 0.000 2.293 58 Q HA 0.292 4.641 4.340 0.015 0.000 0.261 58 Q C -1.574 174.384 176.000 -0.071 0.000 0.960 58 Q CA -0.588 55.236 55.803 0.034 0.000 0.882 58 Q CB 1.029 29.808 28.738 0.068 0.000 1.275 58 Q HN 0.532 nan 8.270 nan 0.000 0.445 59 Y N 2.004 122.360 120.300 0.093 0.000 2.376 59 Y HA 0.362 4.920 4.550 0.013 0.000 0.340 59 Y C -0.565 175.373 175.900 0.064 0.000 0.965 59 Y CA -0.873 57.283 58.100 0.093 0.000 1.078 59 Y CB 1.817 40.317 38.460 0.066 0.000 1.193 59 Y HN 0.612 nan 8.280 nan 0.000 0.452 60 D N 2.150 122.664 120.400 0.192 0.000 2.228 60 D HA 0.233 4.882 4.640 0.015 0.000 0.247 60 D C -0.524 175.840 176.300 0.108 0.000 0.995 60 D CA -0.508 53.565 54.000 0.122 0.000 0.903 60 D CB 1.434 42.281 40.800 0.080 0.000 1.205 60 D HN 0.568 nan 8.370 nan 0.000 0.459 61 Q N 0.060 119.906 119.800 0.076 0.000 2.453 61 Q HA -0.158 4.191 4.340 0.015 0.000 0.330 61 Q C -0.677 175.357 176.000 0.056 0.000 1.417 61 Q CA 0.387 56.225 55.803 0.058 0.000 0.902 61 Q CB -0.731 28.037 28.738 0.049 0.000 1.154 61 Q HN 0.366 nan 8.270 nan 0.000 0.395 62 I N 0.976 121.578 120.570 0.053 0.000 2.437 62 I HA 0.345 4.524 4.170 0.015 0.000 0.298 62 I C 0.290 176.419 176.117 0.020 0.000 0.984 62 I CA -0.916 60.403 61.300 0.032 0.000 1.214 62 I CB 1.311 39.323 38.000 0.019 0.000 1.365 62 I HN 0.223 nan 8.210 nan 0.000 0.469 63 L N 7.501 128.730 121.223 0.011 0.000 2.312 63 L HA 0.633 4.982 4.340 0.015 0.000 0.281 63 L C -0.610 176.262 176.870 0.004 0.000 1.070 63 L CA 0.073 54.919 54.840 0.010 0.000 0.805 63 L CB 0.978 43.043 42.059 0.009 0.000 1.174 63 L HN 0.566 nan 8.230 nan 0.000 0.434 64 I N 3.657 124.232 120.570 0.009 0.000 2.680 64 I HA 0.391 4.570 4.170 0.015 0.000 0.291 64 I C -1.526 174.601 176.117 0.018 0.000 1.244 64 I CA -0.440 60.864 61.300 0.007 0.000 1.042 64 I CB 1.826 39.827 38.000 0.001 0.000 1.277 64 I HN 0.787 nan 8.210 nan 0.000 0.423 65 E N 7.494 127.705 120.200 0.018 0.000 2.156 65 E HA 0.559 4.918 4.350 0.015 0.000 0.279 65 E C -1.444 175.178 176.600 0.036 0.000 0.965 65 E CA -0.717 55.702 56.400 0.031 0.000 0.789 65 E CB 1.509 31.222 29.700 0.022 0.000 1.098 65 E HN 0.574 nan 8.360 nan 0.000 0.397 66 I N 4.177 124.783 120.570 0.060 0.000 2.411 66 I HA 0.171 4.350 4.170 0.015 0.000 0.284 66 I C -0.240 175.937 176.117 0.100 0.000 1.012 66 I CA -0.756 60.575 61.300 0.053 0.000 1.119 66 I CB 1.382 39.397 38.000 0.025 0.000 1.261 66 I HN 0.713 nan 8.210 nan 0.000 0.448 67 C N 5.643 124.993 119.300 0.083 0.000 3.744 67 C HA -0.151 4.319 4.460 0.015 0.000 0.290 67 C C 1.699 176.815 174.990 0.210 0.000 1.385 67 C CA 0.730 59.819 59.018 0.118 0.000 2.099 67 C CB -2.646 25.153 27.740 0.099 0.000 1.359 67 C HN 1.328 nan 8.230 nan 0.000 0.629 68 G N -0.981 107.887 108.800 0.113 0.000 2.212 68 G HA2 -0.263 3.706 3.960 0.015 0.000 0.266 68 G HA3 -0.263 3.706 3.960 0.015 0.000 0.266 68 G C -0.251 174.625 174.900 -0.040 0.000 0.978 68 G CA 0.819 45.934 45.100 0.025 0.000 0.632 68 G HN 0.880 nan 8.290 nan 0.000 0.537 69 H N 0.749 119.820 119.070 0.001 0.000 2.473 69 H HA 0.628 5.193 4.556 0.015 0.000 0.327 69 H C 0.404 175.732 175.328 0.001 0.000 1.105 69 H CA -0.191 55.858 56.048 0.002 0.000 1.280 69 H CB 1.017 30.780 29.762 0.002 0.000 1.450 69 H HN 0.177 nan 8.280 nan 0.000 0.492 70 K N 1.821 122.277 120.400 0.092 0.000 2.156 70 K HA 0.756 5.085 4.320 0.015 0.000 0.271 70 K C -0.729 175.906 176.600 0.058 0.000 0.995 70 K CA -0.796 55.525 56.287 0.055 0.000 0.890 70 K CB 1.916 34.431 32.500 0.024 0.000 1.073 70 K HN 0.667 nan 8.250 nan 0.000 0.454 71 A N 3.270 126.116 122.820 0.043 0.000 2.498 71 A HA 0.760 5.089 4.320 0.015 0.000 0.298 71 A C -1.080 176.520 177.584 0.027 0.000 1.075 71 A CA -0.817 51.241 52.037 0.035 0.000 0.714 71 A CB 1.041 20.061 19.000 0.032 0.000 1.299 71 A HN 0.694 nan 8.150 nan 0.000 0.407 72 I N 1.361 121.947 120.570 0.026 0.000 2.529 72 I HA 0.627 4.806 4.170 0.015 0.000 0.284 72 I C 0.403 176.537 176.117 0.028 0.000 1.088 72 I CA -0.090 61.225 61.300 0.026 0.000 1.062 72 I CB 2.015 40.029 38.000 0.024 0.000 1.218 72 I HN 0.979 nan 8.210 nan 0.000 0.442 73 G N 3.320 112.139 108.800 0.032 0.000 2.578 73 G HA2 0.416 4.385 3.960 0.015 0.000 0.302 73 G HA3 0.416 4.385 3.960 0.015 0.000 0.302 73 G C -1.227 173.702 174.900 0.049 0.000 1.243 73 G CA -0.372 44.750 45.100 0.037 0.000 0.843 73 G HN 0.276 nan 8.290 nan 0.000 0.486 74 T N 0.088 114.673 114.554 0.052 0.000 2.889 74 T HA 0.583 4.942 4.350 0.015 0.000 0.291 74 T C -0.359 174.383 174.700 0.070 0.000 0.995 74 T CA -0.037 62.106 62.100 0.072 0.000 1.092 74 T CB 1.440 70.347 68.868 0.066 0.000 0.954 74 T HN 0.549 nan 8.240 nan 0.000 0.506 75 V N 3.698 123.671 119.914 0.100 0.000 2.841 75 V HA 0.523 4.652 4.120 0.015 0.000 0.310 75 V C -0.660 175.513 176.094 0.132 0.000 1.090 75 V CA -0.942 61.408 62.300 0.084 0.000 0.930 75 V CB 2.002 33.855 31.823 0.051 0.000 1.014 75 V HN 0.689 nan 8.190 nan 0.000 0.425 76 L N 3.678 124.956 121.223 0.090 0.000 2.346 76 L HA 0.765 5.114 4.340 0.015 0.000 0.276 76 L C -0.883 176.027 176.870 0.066 0.000 1.006 76 L CA -0.913 53.984 54.840 0.095 0.000 0.817 76 L CB 2.094 44.187 42.059 0.057 0.000 1.272 76 L HN 0.346 nan 8.230 nan 0.000 0.421 77 V N 1.552 121.510 119.914 0.073 0.000 2.448 77 V HA 0.953 5.082 4.120 0.015 0.000 0.295 77 V C 0.309 176.387 176.094 -0.026 0.000 1.025 77 V CA -0.254 62.056 62.300 0.017 0.000 0.859 77 V CB 1.275 33.117 31.823 0.033 0.000 0.988 77 V HN 0.995 nan 8.190 nan 0.000 0.431 78 G N 4.770 113.552 108.800 -0.031 0.000 2.430 78 G HA2 0.509 4.478 3.960 0.015 0.000 0.300 78 G HA3 0.509 4.478 3.960 0.015 0.000 0.300 78 G C -3.282 171.602 174.900 -0.026 0.000 1.330 78 G CA -0.667 44.412 45.100 -0.036 0.000 0.813 78 G HN 0.448 nan 8.290 nan 0.000 0.487 79 P HA 0.261 nan 4.420 nan 0.000 0.268 79 P C -0.332 176.960 177.300 -0.014 0.000 1.485 79 P CA 0.460 63.551 63.100 -0.016 0.000 1.102 79 P CB 0.597 32.290 31.700 -0.011 0.000 1.501 80 T N 3.433 117.977 114.554 -0.017 0.000 2.885 80 T HA 0.456 4.815 4.350 0.015 0.000 0.285 80 T C -1.195 173.495 174.700 -0.017 0.000 1.019 80 T CA -2.122 59.968 62.100 -0.017 0.000 1.010 80 T CB 1.159 70.017 68.868 -0.018 0.000 1.022 80 T HN 0.113 nan 8.240 nan 0.000 0.466 81 P HA 0.087 nan 4.420 nan 0.000 0.223 81 P C 0.183 177.474 177.300 -0.015 0.000 1.151 81 P CA 0.689 63.780 63.100 -0.015 0.000 0.787 81 P CB -0.093 31.597 31.700 -0.016 0.000 0.788 82 V N -4.559 115.345 119.914 -0.016 0.000 3.242 82 V HA 0.481 4.610 4.120 0.015 0.000 0.298 82 V C -0.995 175.089 176.094 -0.016 0.000 1.352 82 V CA -1.456 60.835 62.300 -0.015 0.000 1.052 82 V CB 1.476 33.290 31.823 -0.014 0.000 1.101 82 V HN -0.213 nan 8.190 nan 0.000 0.446 83 N N 1.878 120.568 118.700 -0.016 0.000 2.530 83 N HA 0.533 5.282 4.740 0.015 0.000 0.273 83 N C -0.864 174.637 175.510 -0.015 0.000 1.173 83 N CA -0.094 52.947 53.050 -0.016 0.000 0.967 83 N CB 1.103 39.580 38.487 -0.016 0.000 1.109 83 N HN 0.626 nan 8.380 nan 0.000 0.453 84 I N 2.978 123.539 120.570 -0.014 0.000 2.498 84 I HA 0.354 4.533 4.170 0.015 0.000 0.290 84 I C -0.257 175.853 176.117 -0.011 0.000 1.032 84 I CA -0.532 60.760 61.300 -0.014 0.000 1.073 84 I CB 1.761 39.751 38.000 -0.015 0.000 1.251 84 I HN 0.216 nan 8.210 nan 0.000 0.426 85 I N 5.213 125.776 120.570 -0.012 0.000 2.328 85 I HA 0.435 4.614 4.170 0.015 0.000 0.287 85 I C 0.785 176.896 176.117 -0.011 0.000 1.012 85 I CA -0.066 61.228 61.300 -0.010 0.000 1.195 85 I CB 1.009 39.001 38.000 -0.012 0.000 1.350 85 I HN 0.610 nan 8.210 nan 0.000 0.464 86 G N 5.561 114.357 108.800 -0.007 0.000 2.642 86 G HA2 0.401 4.370 3.960 0.015 0.000 0.291 86 G HA3 0.401 4.370 3.960 0.015 0.000 0.291 86 G C 0.887 175.783 174.900 -0.007 0.000 1.345 86 G CA -0.512 44.584 45.100 -0.008 0.000 1.043 86 G HN 0.557 nan 8.290 nan 0.000 0.528 87 R N 0.191 120.688 120.500 -0.005 0.000 2.117 87 R HA -0.162 4.187 4.340 0.015 0.000 0.243 87 R C 2.430 178.730 176.300 -0.001 0.000 1.143 87 R CA 1.636 57.734 56.100 -0.004 0.000 0.968 87 R CB -0.278 30.020 30.300 -0.003 0.000 0.863 87 R HN 0.719 nan 8.270 nan 0.000 0.444 88 N N 1.245 119.948 118.700 0.004 0.000 2.205 88 N HA -0.200 4.549 4.740 0.015 0.000 0.186 88 N C 1.532 177.046 175.510 0.007 0.000 1.015 88 N CA 1.517 54.572 53.050 0.008 0.000 0.862 88 N CB -0.242 38.254 38.487 0.014 0.000 0.986 88 N HN 0.314 nan 8.380 nan 0.000 0.429 89 L N -0.282 120.944 121.223 0.004 0.000 2.515 89 L HA 0.234 4.583 4.340 0.015 0.000 0.223 89 L C 2.329 179.195 176.870 -0.008 0.000 1.079 89 L CA -0.026 54.816 54.840 0.002 0.000 0.857 89 L CB -0.039 42.022 42.059 0.004 0.000 1.050 89 L HN -0.001 nan 8.230 nan 0.000 0.476 90 L N 0.084 121.299 121.223 -0.013 0.000 2.201 90 L HA -0.133 4.216 4.340 0.015 0.000 0.212 90 L C 2.741 179.597 176.870 -0.023 0.000 1.105 90 L CA 1.713 56.538 54.840 -0.025 0.000 0.775 90 L CB -0.789 41.256 42.059 -0.023 0.000 0.913 90 L HN 0.421 nan 8.230 nan 0.000 0.440 91 T N -3.726 110.821 114.554 -0.012 0.000 2.904 91 T HA -0.170 4.189 4.350 0.015 0.000 0.267 91 T C 1.759 176.457 174.700 -0.003 0.000 1.059 91 T CA 0.697 62.792 62.100 -0.008 0.000 1.137 91 T CB -0.181 68.686 68.868 -0.002 0.000 0.879 91 T HN 0.346 nan 8.240 nan 0.000 0.467 92 Q N 1.017 120.818 119.800 0.001 0.000 2.119 92 Q HA 0.060 4.409 4.340 0.015 0.000 0.201 92 Q C 2.375 178.384 176.000 0.015 0.000 0.972 92 Q CA 1.466 57.276 55.803 0.012 0.000 0.847 92 Q CB -0.435 28.314 28.738 0.018 0.000 0.903 92 Q HN 0.827 nan 8.270 nan 0.000 0.433 93 I N -3.777 116.788 120.570 -0.008 0.000 3.793 93 I HA 0.324 4.504 4.170 0.015 0.000 0.315 93 I C 0.774 176.856 176.117 -0.059 0.000 1.275 93 I CA 0.504 61.783 61.300 -0.035 0.000 1.214 93 I CB -0.190 37.725 38.000 -0.142 0.000 1.018 93 I HN 0.144 nan 8.210 nan 0.000 0.439 94 G N 1.771 110.552 108.800 -0.031 0.000 2.225 94 G HA2 -0.299 3.670 3.960 0.015 0.000 0.264 94 G HA3 -0.299 3.670 3.960 0.015 0.000 0.264 94 G C 0.131 175.006 174.900 -0.042 0.000 1.060 94 G CA 0.122 45.206 45.100 -0.025 0.000 0.833 94 G HN 0.605 nan 8.290 nan 0.000 0.498 95 C N 1.589 120.858 119.300 -0.052 0.000 2.527 95 C HA 0.857 5.326 4.460 0.015 0.000 0.396 95 C C 1.206 176.178 174.990 -0.031 0.000 1.289 95 C CA 0.768 59.755 59.018 -0.052 0.000 2.047 95 C CB -0.110 27.594 27.740 -0.059 0.000 2.568 95 C HN 1.142 nan 8.230 nan 0.000 0.573 96 T N 4.506 119.044 114.554 -0.026 0.000 2.887 96 T HA 0.655 5.014 4.350 0.015 0.000 0.292 96 T C -1.012 173.683 174.700 -0.008 0.000 1.087 96 T CA -0.887 61.202 62.100 -0.018 0.000 1.009 96 T CB 1.152 70.006 68.868 -0.023 0.000 1.203 96 T HN 0.435 nan 8.240 nan 0.000 0.518 97 L N 1.558 122.781 121.223 -0.000 0.000 2.322 97 L HA 0.661 5.010 4.340 0.015 0.000 0.279 97 L C -0.753 176.124 176.870 0.012 0.000 1.036 97 L CA -0.565 54.294 54.840 0.031 0.000 0.807 97 L CB 1.191 43.292 42.059 0.070 0.000 1.226 97 L HN 0.889 nan 8.230 nan 0.000 0.433 98 N N 3.658 122.389 118.700 0.053 0.000 2.454 98 N HA 0.667 5.416 4.740 0.015 0.000 0.291 98 N C -1.245 174.337 175.510 0.120 0.000 1.079 98 N CA -0.438 52.616 53.050 0.006 0.000 0.893 98 N CB 1.742 40.230 38.487 0.000 0.000 1.512 98 N HN 0.405 nan 8.380 nan 0.000 0.497 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574