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 3em3_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGL DATA SEQUENCE GGFIKVRQYD QIPIEICGHK VIGTVLVGPT 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 0.000 177.306 177.300 0.011 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.711 31.700 0.019 0.000 0.726 2 Q N 1.334 121.145 119.800 0.018 0.000 2.322 2 Q HA 0.691 5.043 4.340 0.019 0.000 0.265 2 Q C -1.236 174.778 176.000 0.022 0.000 0.985 2 Q CA -0.697 55.117 55.803 0.017 0.000 0.849 2 Q CB 1.244 29.998 28.738 0.026 0.000 1.274 2 Q HN 0.439 nan 8.270 nan 0.000 0.449 3 I N 3.752 124.330 120.570 0.013 0.000 2.389 3 I HA 0.293 4.475 4.170 0.019 0.000 0.288 3 I C 0.333 176.455 176.117 0.008 0.000 0.999 3 I CA -0.684 60.625 61.300 0.015 0.000 1.129 3 I CB 1.994 39.994 38.000 0.001 0.000 1.288 3 I HN 0.724 nan 8.210 nan 0.000 0.444 4 T N 3.502 118.076 114.554 0.034 0.000 2.862 4 T HA 0.558 4.919 4.350 0.019 0.000 0.276 4 T C 0.341 175.006 174.700 -0.057 0.000 0.974 4 T CA -0.608 61.494 62.100 0.004 0.000 0.966 4 T CB 1.366 70.320 68.868 0.144 0.000 1.072 4 T HN 0.489 nan 8.240 nan 0.000 0.538 5 L N -0.449 120.629 121.223 -0.242 0.000 3.168 5 L HA 0.346 4.697 4.340 0.019 0.000 0.277 5 L C 0.931 177.645 176.870 -0.260 0.000 1.245 5 L CA -0.582 54.116 54.840 -0.236 0.000 1.035 5 L CB -0.101 41.798 42.059 -0.267 0.000 1.399 5 L HN 0.754 nan 8.230 nan 0.000 0.580 6 W N 1.440 122.735 121.300 -0.009 0.000 2.425 6 W HA -0.023 4.636 4.660 -0.002 0.000 0.277 6 W C 1.459 177.973 176.519 -0.010 0.000 1.231 6 W CA 0.578 57.918 57.345 -0.009 0.000 1.248 6 W CB -0.073 29.383 29.460 -0.006 0.000 1.117 6 W HN 0.051 nan 8.180 nan 0.000 0.568 7 K N 0.824 121.325 120.400 0.167 0.000 2.395 7 K HA 0.550 4.881 4.320 0.019 0.000 0.247 7 K C -0.207 176.414 176.600 0.034 0.000 0.973 7 K CA -1.177 55.164 56.287 0.090 0.000 0.828 7 K CB 0.481 33.034 32.500 0.089 0.000 1.272 7 K HN -0.032 nan 8.250 nan 0.000 0.439 8 R N 2.104 122.616 120.500 0.019 0.000 2.523 8 R HA 0.035 4.386 4.340 0.019 0.000 0.281 8 R C -1.821 174.479 176.300 -0.000 0.000 0.969 8 R CA -0.874 55.226 56.100 0.000 0.000 1.093 8 R CB 0.292 30.593 30.300 0.000 0.000 0.917 8 R HN 0.505 nan 8.270 nan 0.000 0.408 9 P HA 0.059 nan 4.420 nan 0.000 0.237 9 P C -0.799 176.496 177.300 -0.008 0.000 1.788 9 P CA 0.181 63.274 63.100 -0.010 0.000 1.061 9 P CB 0.117 31.803 31.700 -0.023 0.000 1.967 10 L N 3.061 124.284 121.223 -0.001 0.000 2.292 10 L HA 0.466 4.817 4.340 0.019 0.000 0.284 10 L C 0.825 177.696 176.870 0.002 0.000 1.065 10 L CA -0.773 54.067 54.840 -0.001 0.000 0.806 10 L CB 1.615 43.675 42.059 0.001 0.000 1.175 10 L HN 0.119 nan 8.230 nan 0.000 0.431 11 V N -0.695 119.219 119.914 0.000 0.000 3.102 11 V HA 0.636 4.767 4.120 0.019 0.000 0.312 11 V C -0.140 175.956 176.094 0.004 0.000 1.135 11 V CA -0.627 61.675 62.300 0.004 0.000 1.022 11 V CB 1.950 33.775 31.823 0.003 0.000 1.056 11 V HN 0.619 nan 8.190 nan 0.000 0.436 12 T N 4.377 118.936 114.554 0.008 0.000 2.771 12 T HA 0.672 5.034 4.350 0.019 0.000 0.291 12 T C 0.012 174.718 174.700 0.009 0.000 0.954 12 T CA 0.005 62.109 62.100 0.007 0.000 1.045 12 T CB 0.533 69.406 68.868 0.008 0.000 0.917 12 T HN 0.925 nan 8.240 nan 0.000 0.484 13 I N 0.393 120.965 120.570 0.004 0.000 2.797 13 I HA 0.781 4.962 4.170 0.019 0.000 0.307 13 I C -0.385 175.732 176.117 -0.000 0.000 1.033 13 I CA -1.482 59.820 61.300 0.005 0.000 1.071 13 I CB 2.090 40.091 38.000 0.000 0.000 1.255 13 I HN 0.388 nan 8.210 nan 0.000 0.445 14 R N 4.564 125.064 120.500 0.000 0.000 2.439 14 R HA 0.721 5.072 4.340 0.019 0.000 0.310 14 R C -1.711 174.583 176.300 -0.010 0.000 0.955 14 R CA -0.621 55.476 56.100 -0.005 0.000 0.853 14 R CB 1.681 31.980 30.300 -0.001 0.000 1.171 14 R HN 0.889 nan 8.270 nan 0.000 0.449 15 I N 3.157 123.715 120.570 -0.020 0.000 2.569 15 I HA 0.380 4.561 4.170 0.019 0.000 0.290 15 I C 0.392 176.487 176.117 -0.037 0.000 1.088 15 I CA -0.029 61.254 61.300 -0.030 0.000 1.047 15 I CB 1.937 39.913 38.000 -0.040 0.000 1.237 15 I HN 0.883 nan 8.210 nan 0.000 0.421 16 G N 4.782 113.560 108.800 -0.035 0.000 2.341 16 G HA2 -0.151 3.821 3.960 0.019 0.000 0.292 16 G HA3 -0.151 3.821 3.960 0.019 0.000 0.292 16 G C 1.015 175.899 174.900 -0.027 0.000 1.021 16 G CA 0.528 45.606 45.100 -0.036 0.000 0.905 16 G HN 2.064 nan 8.290 nan 0.000 0.508 17 G N -2.254 106.534 108.800 -0.019 0.000 2.162 17 G HA2 -0.244 3.727 3.960 0.019 0.000 0.260 17 G HA3 -0.244 3.727 3.960 0.019 0.000 0.260 17 G C 0.231 175.122 174.900 -0.016 0.000 0.976 17 G CA 1.025 46.116 45.100 -0.015 0.000 0.655 17 G HN 1.107 nan 8.290 nan 0.000 0.533 18 Q N -0.380 119.408 119.800 -0.020 0.000 2.274 18 Q HA 0.656 5.008 4.340 0.019 0.000 0.260 18 Q C 0.161 176.151 176.000 -0.017 0.000 0.974 18 Q CA -0.543 55.248 55.803 -0.020 0.000 0.876 18 Q CB 2.047 30.768 28.738 -0.028 0.000 1.297 18 Q HN 0.392 nan 8.270 nan 0.000 0.446 19 L N 2.223 123.438 121.223 -0.013 0.000 2.295 19 L HA 0.519 4.871 4.340 0.019 0.000 0.285 19 L C 0.062 176.925 176.870 -0.012 0.000 1.035 19 L CA -0.316 54.518 54.840 -0.010 0.000 0.806 19 L CB 0.908 42.963 42.059 -0.006 0.000 1.214 19 L HN 0.358 nan 8.230 nan 0.000 0.426 20 K N 1.993 122.387 120.400 -0.011 0.000 2.482 20 K HA 0.401 4.732 4.320 0.019 0.000 0.257 20 K C -1.242 175.353 176.600 -0.008 0.000 0.969 20 K CA -0.900 55.380 56.287 -0.012 0.000 0.842 20 K CB 2.862 35.351 32.500 -0.017 0.000 1.359 20 K HN 0.437 nan 8.250 nan 0.000 0.441 21 E N 1.099 121.294 120.200 -0.008 0.000 2.174 21 E HA 0.504 4.865 4.350 0.019 0.000 0.282 21 E C -1.514 175.081 176.600 -0.008 0.000 0.992 21 E CA -0.502 55.895 56.400 -0.006 0.000 0.803 21 E CB 1.203 30.900 29.700 -0.005 0.000 1.090 21 E HN 0.616 nan 8.360 nan 0.000 0.396 22 A N 4.055 126.871 122.820 -0.007 0.000 2.469 22 A HA 0.567 4.898 4.320 0.019 0.000 0.299 22 A C -1.690 175.888 177.584 -0.010 0.000 1.098 22 A CA -0.818 51.213 52.037 -0.010 0.000 0.737 22 A CB 1.343 20.337 19.000 -0.011 0.000 1.312 22 A HN 0.597 nan 8.150 nan 0.000 0.414 23 L N 1.435 122.650 121.223 -0.013 0.000 2.272 23 L HA 0.530 4.881 4.340 0.019 0.000 0.289 23 L C -0.790 176.069 176.870 -0.019 0.000 1.032 23 L CA -0.247 54.584 54.840 -0.016 0.000 0.810 23 L CB 0.696 42.744 42.059 -0.018 0.000 1.205 23 L HN 0.583 nan 8.230 nan 0.000 0.422 24 L N 5.190 126.400 121.223 -0.021 0.000 2.456 24 L HA 0.257 4.608 4.340 0.019 0.000 0.277 24 L C -0.369 176.483 176.870 -0.029 0.000 1.124 24 L CA 0.099 54.924 54.840 -0.025 0.000 0.880 24 L CB 0.140 42.182 42.059 -0.027 0.000 1.192 24 L HN 0.596 nan 8.230 nan 0.000 0.463 25 D N 2.026 122.409 120.400 -0.028 0.000 2.420 25 D HA 0.092 4.744 4.640 0.019 0.000 0.255 25 D C 1.148 177.430 176.300 -0.030 0.000 1.185 25 D CA -0.393 53.588 54.000 -0.031 0.000 0.904 25 D CB 1.374 42.157 40.800 -0.029 0.000 1.102 25 D HN 0.566 nan 8.370 nan 0.000 0.534 26 T N -0.356 114.178 114.554 -0.033 0.000 3.007 26 T HA 0.016 4.377 4.350 0.019 0.000 0.270 26 T C 1.705 176.388 174.700 -0.030 0.000 1.107 26 T CA 0.791 62.874 62.100 -0.029 0.000 1.118 26 T CB 0.054 68.904 68.868 -0.030 0.000 0.889 26 T HN 0.288 nan 8.240 nan 0.000 0.506 27 G N 0.655 109.434 108.800 -0.035 0.000 2.985 27 G HA2 0.486 4.457 3.960 0.019 0.000 0.209 27 G HA3 0.486 4.457 3.960 0.019 0.000 0.209 27 G C 0.465 175.343 174.900 -0.036 0.000 1.165 27 G CA 0.026 45.104 45.100 -0.037 0.000 0.776 27 G HN 0.814 nan 8.290 nan 0.000 0.541 28 A N 0.503 123.304 122.820 -0.032 0.000 2.260 28 A HA 0.508 4.839 4.320 0.019 0.000 0.308 28 A C 0.763 178.334 177.584 -0.022 0.000 1.254 28 A CA -0.485 51.533 52.037 -0.030 0.000 0.874 28 A CB 0.758 19.741 19.000 -0.028 0.000 1.153 28 A HN 0.074 nan 8.150 nan 0.000 0.527 29 D N 1.016 121.404 120.400 -0.020 0.000 2.178 29 D HA -0.049 4.603 4.640 0.019 0.000 0.202 29 D C -0.078 176.220 176.300 -0.004 0.000 0.974 29 D CA 1.480 55.474 54.000 -0.010 0.000 0.841 29 D CB 0.294 41.090 40.800 -0.007 0.000 0.953 29 D HN 0.603 nan 8.370 nan 0.000 0.478 30 D N -0.420 119.978 120.400 -0.005 0.000 2.423 30 D HA 0.232 4.883 4.640 0.019 0.000 0.235 30 D C -0.421 175.880 176.300 0.001 0.000 1.011 30 D CA -0.324 53.679 54.000 0.004 0.000 0.963 30 D CB 1.893 42.699 40.800 0.010 0.000 1.349 30 D HN -0.268 nan 8.370 nan 0.000 0.508 31 T N 0.667 115.226 114.554 0.009 0.000 2.749 31 T HA 0.402 4.763 4.350 0.019 0.000 0.295 31 T C -0.004 174.702 174.700 0.011 0.000 0.936 31 T CA -0.446 61.658 62.100 0.007 0.000 1.060 31 T CB 0.693 69.568 68.868 0.011 0.000 0.904 31 T HN 0.043 nan 8.240 nan 0.000 0.500 32 V N 5.584 125.499 119.914 0.001 0.000 2.483 32 V HA 0.496 4.627 4.120 0.019 0.000 0.297 32 V C -0.201 175.889 176.094 -0.008 0.000 1.027 32 V CA -0.930 61.370 62.300 -0.000 0.000 0.855 32 V CB 1.226 33.045 31.823 -0.008 0.000 0.995 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 L N 2.657 123.875 121.223 -0.009 0.000 2.334 33 L HA 0.611 4.962 4.340 0.019 0.000 0.270 33 L C 0.453 177.308 176.870 -0.025 0.000 1.018 33 L CA -0.828 54.000 54.840 -0.020 0.000 0.811 33 L CB 1.676 43.717 42.059 -0.030 0.000 1.271 33 L HN 0.572 nan 8.230 nan 0.000 0.443 34 E N 0.733 120.917 120.200 -0.028 0.000 2.418 34 E HA -0.017 4.345 4.350 0.019 0.000 0.261 34 E C -0.200 176.376 176.600 -0.040 0.000 1.070 34 E CA -0.353 56.029 56.400 -0.030 0.000 0.931 34 E CB 0.402 30.086 29.700 -0.027 0.000 0.954 34 E HN 0.301 nan 8.360 nan 0.000 0.439 35 E N 2.698 122.874 120.200 -0.041 0.000 3.250 35 E HA -0.166 4.195 4.350 0.019 0.000 0.244 35 E C -0.574 175.993 176.600 -0.055 0.000 0.931 35 E CA 1.052 57.422 56.400 -0.051 0.000 0.954 35 E CB -0.203 29.471 29.700 -0.043 0.000 0.894 35 E HN 0.416 nan 8.360 nan 0.000 0.560 36 M N 2.226 121.782 119.600 -0.073 0.000 2.683 36 M HA 0.478 4.969 4.480 0.019 0.000 0.274 36 M C -0.676 175.562 176.300 -0.103 0.000 1.272 36 M CA -1.086 54.165 55.300 -0.081 0.000 0.833 36 M CB 1.568 34.113 32.600 -0.091 0.000 1.708 36 M HN -0.118 nan 8.290 nan 0.000 0.463 37 N N 1.531 120.175 118.700 -0.092 0.000 2.499 37 N HA 0.693 5.444 4.740 0.019 0.000 0.281 37 N C -1.480 173.923 175.510 -0.179 0.000 1.098 37 N CA -0.103 52.890 53.050 -0.095 0.000 0.979 37 N CB 1.544 40.007 38.487 -0.039 0.000 1.121 37 N HN 0.571 nan 8.380 nan 0.000 0.466 38 L N 2.411 123.461 121.223 -0.288 0.000 2.371 38 L HA 0.575 4.926 4.340 0.019 0.000 0.262 38 L C -2.140 174.650 176.870 -0.133 0.000 1.006 38 L CA -1.684 52.916 54.840 -0.400 0.000 0.818 38 L CB 2.433 43.908 42.059 -0.974 0.000 1.354 38 L HN 0.335 nan 8.230 nan 0.000 0.415 39 P HA 0.566 nan 4.420 nan 0.000 0.284 39 P C -0.296 177.152 177.300 0.248 0.000 1.292 39 P CA -0.129 63.043 63.100 0.121 0.000 0.800 39 P CB 0.929 32.667 31.700 0.064 0.000 1.188 40 G N -2.249 106.685 108.800 0.224 0.000 2.781 40 G HA2 0.289 4.261 3.960 0.019 0.000 0.683 40 G HA3 0.289 4.261 3.960 0.019 0.000 0.683 40 G C -0.247 174.808 174.900 0.258 0.000 1.390 40 G CA -0.296 44.931 45.100 0.213 0.000 0.850 40 G HN 0.687 nan 8.290 nan 0.000 0.557 41 K N 0.821 121.283 120.400 0.103 0.000 2.414 41 K HA 0.572 4.903 4.320 0.019 0.000 0.272 41 K C 0.693 177.269 176.600 -0.040 0.000 0.993 41 K CA 0.999 57.252 56.287 -0.056 0.000 0.964 41 K CB 0.312 32.746 32.500 -0.109 0.000 0.925 41 K HN 1.788 nan 8.250 nan 0.000 0.487 42 W N -1.686 119.477 121.300 -0.227 0.000 2.902 42 W HA 0.741 5.412 4.660 0.019 0.000 0.346 42 W C -0.293 176.078 176.519 -0.247 0.000 1.139 42 W CA -0.866 56.215 57.345 -0.440 0.000 1.139 42 W CB 0.592 29.427 29.460 -1.042 0.000 1.439 42 W HN 0.766 nan 8.180 nan 0.000 0.558 43 K N 2.030 122.475 120.400 0.074 0.000 2.244 43 K HA 0.615 4.946 4.320 0.019 0.000 0.260 43 K C -2.943 173.819 176.600 0.270 0.000 0.951 43 K CA -1.774 54.544 56.287 0.053 0.000 0.826 43 K CB 0.613 33.118 32.500 0.009 0.000 1.108 43 K HN 0.274 nan 8.250 nan 0.000 0.433 44 P HA 0.378 nan 4.420 nan 0.000 0.268 44 P C -0.358 177.021 177.300 0.132 0.000 1.205 44 P CA -0.022 63.242 63.100 0.272 0.000 0.771 44 P CB 0.932 32.766 31.700 0.224 0.000 0.858 45 K N 1.713 122.176 120.400 0.106 0.000 2.533 45 K HA 0.740 5.071 4.320 0.019 0.000 0.272 45 K C -1.144 175.505 176.600 0.083 0.000 0.985 45 K CA -0.667 55.667 56.287 0.080 0.000 0.876 45 K CB 1.478 34.021 32.500 0.072 0.000 1.452 45 K HN 0.477 nan 8.250 nan 0.000 0.439 46 M N 2.301 121.960 119.600 0.098 0.000 2.253 46 M HA 0.636 5.128 4.480 0.019 0.000 0.314 46 M C -0.553 175.873 176.300 0.209 0.000 1.019 46 M CA -1.055 54.335 55.300 0.150 0.000 0.932 46 M CB 1.289 33.972 32.600 0.138 0.000 1.606 46 M HN 0.762 nan 8.290 nan 0.000 0.430 47 I N -0.483 120.198 120.570 0.185 0.000 2.846 47 I HA 1.025 5.206 4.170 0.019 0.000 0.307 47 I C -0.226 175.842 176.117 -0.081 0.000 1.053 47 I CA -0.818 60.543 61.300 0.103 0.000 1.050 47 I CB 2.154 40.165 38.000 0.018 0.000 1.239 47 I HN 0.638 nan 8.210 nan 0.000 0.439 48 G N 1.451 109.978 108.800 -0.455 0.000 2.453 48 G HA2 0.786 4.757 3.960 0.019 0.000 0.323 48 G HA3 0.786 4.757 3.960 0.019 0.000 0.323 48 G C -0.739 173.851 174.900 -0.517 0.000 1.198 48 G CA -0.573 43.885 45.100 -1.070 0.000 0.959 48 G HN 1.117 nan 8.290 nan 0.000 0.482 49 G N -0.775 107.768 108.800 -0.430 0.000 2.815 49 G HA2 0.502 4.473 3.960 0.019 0.000 0.305 49 G HA3 0.502 4.473 3.960 0.019 0.000 0.305 49 G C -1.130 173.660 174.900 -0.184 0.000 1.277 49 G CA -0.938 44.021 45.100 -0.235 0.000 0.795 49 G HN 0.843 nan 8.290 nan 0.000 0.528 50 L N 1.185 122.340 121.223 -0.114 0.000 2.584 50 L HA 0.398 4.749 4.340 0.019 0.000 0.272 50 L C 1.470 178.300 176.870 -0.067 0.000 1.195 50 L CA 2.272 57.066 54.840 -0.077 0.000 0.920 50 L CB 0.430 42.456 42.059 -0.056 0.000 1.173 50 L HN 1.702 nan 8.230 nan 0.000 0.489 51 G N 2.013 110.784 108.800 -0.048 0.000 2.175 51 G HA2 0.059 4.030 3.960 0.019 0.000 0.244 51 G HA3 0.059 4.030 3.960 0.019 0.000 0.244 51 G C 0.603 175.499 174.900 -0.006 0.000 0.982 51 G CA -0.196 44.891 45.100 -0.021 0.000 0.641 51 G HN 1.740 nan 8.290 nan 0.000 0.527 52 G N -1.546 107.229 108.800 -0.043 0.000 2.298 52 G HA2 0.440 4.411 3.960 0.019 0.000 0.309 52 G HA3 0.440 4.411 3.960 0.019 0.000 0.309 52 G C -0.709 174.138 174.900 -0.088 0.000 1.279 52 G CA -0.206 44.918 45.100 0.039 0.000 1.042 52 G HN 1.020 nan 8.290 nan 0.000 0.480 53 F N 0.652 120.602 119.950 -0.000 0.000 2.470 53 F HA 0.829 5.368 4.527 0.020 0.000 0.329 53 F C 1.013 176.813 175.800 0.000 0.000 1.072 53 F CA -0.469 57.532 58.000 0.001 0.000 0.989 53 F CB 1.814 40.815 39.000 0.002 0.000 1.193 53 F HN 0.633 nan 8.300 nan 0.000 0.481 54 I N -1.245 119.420 120.570 0.159 0.000 2.934 54 I HA 0.614 4.795 4.170 0.019 0.000 0.306 54 I C -1.310 174.864 176.117 0.095 0.000 1.110 54 I CA -1.314 60.042 61.300 0.093 0.000 1.019 54 I CB 2.237 40.259 38.000 0.035 0.000 1.227 54 I HN 0.371 nan 8.210 nan 0.000 0.434 55 K N 3.159 123.596 120.400 0.063 0.000 2.249 55 K HA 0.620 4.951 4.320 0.019 0.000 0.280 55 K C -0.547 176.064 176.600 0.019 0.000 1.033 55 K CA -0.536 55.780 56.287 0.049 0.000 0.946 55 K CB 1.677 34.201 32.500 0.039 0.000 1.005 55 K HN 0.569 nan 8.250 nan 0.000 0.469 56 V N -0.499 119.426 119.914 0.017 0.000 3.130 56 V HA 0.587 4.718 4.120 0.019 0.000 0.310 56 V C -0.896 175.169 176.094 -0.049 0.000 1.158 56 V CA -1.368 60.921 62.300 -0.018 0.000 1.029 56 V CB 1.995 33.823 31.823 0.009 0.000 1.057 56 V HN 0.670 nan 8.190 nan 0.000 0.436 57 R N 1.423 121.840 120.500 -0.139 0.000 2.343 57 R HA 0.502 4.853 4.340 0.019 0.000 0.320 57 R C -0.799 175.427 176.300 -0.122 0.000 0.956 57 R CA -0.481 55.466 56.100 -0.254 0.000 0.836 57 R CB 2.067 31.820 30.300 -0.911 0.000 1.151 57 R HN 0.897 nan 8.270 nan 0.000 0.450 58 Q N 3.422 123.204 119.800 -0.030 0.000 2.322 58 Q HA 0.193 4.544 4.340 0.019 0.000 0.256 58 Q C -1.399 174.559 176.000 -0.070 0.000 0.960 58 Q CA -0.354 55.457 55.803 0.013 0.000 0.934 58 Q CB 0.633 29.401 28.738 0.051 0.000 1.200 58 Q HN 0.502 nan 8.270 nan 0.000 0.435 59 Y N 2.482 122.849 120.300 0.112 0.000 2.335 59 Y HA 0.326 4.887 4.550 0.019 0.000 0.338 59 Y C -0.197 175.747 175.900 0.073 0.000 0.977 59 Y CA -0.846 57.322 58.100 0.113 0.000 1.114 59 Y CB 1.439 39.950 38.460 0.085 0.000 1.182 59 Y HN 0.564 nan 8.280 nan 0.000 0.463 60 D N 2.101 122.622 120.400 0.200 0.000 2.217 60 D HA 0.202 4.853 4.640 0.019 0.000 0.248 60 D C -0.308 176.058 176.300 0.110 0.000 1.008 60 D CA -0.540 53.534 54.000 0.124 0.000 0.914 60 D CB 1.541 42.390 40.800 0.082 0.000 1.182 60 D HN 0.478 nan 8.370 nan 0.000 0.451 61 Q N 0.047 119.893 119.800 0.078 0.000 2.452 61 Q HA -0.152 4.200 4.340 0.019 0.000 0.318 61 Q C -1.052 174.984 176.000 0.061 0.000 1.386 61 Q CA 0.468 56.306 55.803 0.060 0.000 0.872 61 Q CB -0.891 27.878 28.738 0.052 0.000 1.151 61 Q HN 0.340 nan 8.270 nan 0.000 0.417 62 I N 1.214 121.820 120.570 0.061 0.000 2.331 62 I HA 0.326 4.508 4.170 0.019 0.000 0.292 62 I C -1.966 174.165 176.117 0.023 0.000 0.998 62 I CA -2.502 58.822 61.300 0.040 0.000 1.267 62 I CB 0.991 39.010 38.000 0.032 0.000 1.386 62 I HN 0.004 nan 8.210 nan 0.000 0.476 63 P HA 0.392 nan 4.420 nan 0.000 0.276 63 P C -0.743 176.560 177.300 0.005 0.000 1.235 63 P CA -0.049 63.058 63.100 0.012 0.000 0.772 63 P CB 0.760 32.466 31.700 0.009 0.000 0.871 64 I N 1.399 121.975 120.570 0.011 0.000 2.722 64 I HA 0.294 4.475 4.170 0.019 0.000 0.295 64 I C -0.024 176.105 176.117 0.019 0.000 1.161 64 I CA -0.502 60.803 61.300 0.008 0.000 1.032 64 I CB 2.571 40.575 38.000 0.007 0.000 1.244 64 I HN 0.221 nan 8.210 nan 0.000 0.421 65 E N 6.013 126.224 120.200 0.018 0.000 2.114 65 E HA 0.514 4.876 4.350 0.019 0.000 0.266 65 E C -1.235 175.387 176.600 0.038 0.000 0.896 65 E CA -0.459 55.959 56.400 0.031 0.000 0.750 65 E CB 0.977 30.689 29.700 0.020 0.000 1.121 65 E HN 0.449 nan 8.360 nan 0.000 0.413 66 I N 5.400 126.005 120.570 0.059 0.000 2.306 66 I HA 0.154 4.335 4.170 0.019 0.000 0.288 66 I C 0.529 176.698 176.117 0.088 0.000 1.036 66 I CA -0.516 60.814 61.300 0.051 0.000 1.221 66 I CB 0.283 38.300 38.000 0.028 0.000 1.385 66 I HN 0.846 nan 8.210 nan 0.000 0.472 67 C N 4.067 123.408 119.300 0.069 0.000 0.168 67 C HA -0.250 4.222 4.460 0.019 0.000 0.017 67 C C 2.360 177.412 174.990 0.102 0.000 0.171 67 C CA 0.609 59.681 59.018 0.090 0.000 0.499 67 C CB -1.578 26.233 27.740 0.117 0.000 3.212 67 C HN 0.979 nan 8.230 nan 0.000 1.118 68 G N 1.230 110.118 108.800 0.147 0.000 2.484 68 G HA2 0.071 4.042 3.960 0.019 0.000 0.218 68 G HA3 0.071 4.042 3.960 0.019 0.000 0.218 68 G C 0.367 175.253 174.900 -0.023 0.000 1.130 68 G CA 0.807 45.916 45.100 0.015 0.000 0.784 68 G HN 0.869 nan 8.290 nan 0.000 0.543 69 H N 0.884 119.955 119.070 0.002 0.000 2.620 69 H HA 0.474 5.042 4.556 0.020 0.000 0.313 69 H C 0.315 175.644 175.328 0.002 0.000 1.075 69 H CA -0.145 55.904 56.048 0.002 0.000 1.397 69 H CB 1.004 30.767 29.762 0.003 0.000 1.446 69 H HN 0.226 nan 8.280 nan 0.000 0.493 70 K N 3.090 123.536 120.400 0.077 0.000 2.276 70 K HA 0.466 4.798 4.320 0.019 0.000 0.283 70 K C 0.170 176.805 176.600 0.058 0.000 1.044 70 K CA -0.541 55.775 56.287 0.049 0.000 0.944 70 K CB 0.375 32.886 32.500 0.019 0.000 1.012 70 K HN 0.536 nan 8.250 nan 0.000 0.472 71 V N -1.396 118.545 119.914 0.045 0.000 3.001 71 V HA 0.847 4.979 4.120 0.019 0.000 0.314 71 V C -0.448 175.663 176.094 0.028 0.000 1.099 71 V CA -1.107 61.215 62.300 0.037 0.000 0.989 71 V CB 1.754 33.598 31.823 0.034 0.000 1.040 71 V HN 0.714 nan 8.190 nan 0.000 0.434 72 I N 2.547 123.133 120.570 0.028 0.000 2.503 72 I HA 0.843 5.025 4.170 0.019 0.000 0.282 72 I C 0.424 176.559 176.117 0.031 0.000 1.059 72 I CA 0.032 61.349 61.300 0.027 0.000 1.081 72 I CB 1.310 39.325 38.000 0.026 0.000 1.210 72 I HN 1.131 nan 8.210 nan 0.000 0.450 73 G N 3.235 112.056 108.800 0.035 0.000 2.578 73 G HA2 0.368 4.339 3.960 0.019 0.000 0.302 73 G HA3 0.368 4.339 3.960 0.019 0.000 0.302 73 G C -1.183 173.750 174.900 0.055 0.000 1.243 73 G CA -0.384 44.740 45.100 0.041 0.000 0.843 73 G HN 0.237 nan 8.290 nan 0.000 0.486 74 T N 0.628 115.216 114.554 0.056 0.000 2.794 74 T HA 0.511 4.872 4.350 0.019 0.000 0.296 74 T C -0.350 174.393 174.700 0.072 0.000 0.949 74 T CA 0.075 62.219 62.100 0.074 0.000 1.101 74 T CB 1.183 70.088 68.868 0.063 0.000 0.905 74 T HN 0.463 nan 8.240 nan 0.000 0.516 75 V N 5.520 125.496 119.914 0.104 0.000 2.531 75 V HA 0.446 4.577 4.120 0.019 0.000 0.301 75 V C -0.173 176.009 176.094 0.147 0.000 1.034 75 V CA -0.884 61.471 62.300 0.091 0.000 0.865 75 V CB 1.581 33.438 31.823 0.057 0.000 0.995 75 V HN 0.723 nan 8.190 nan 0.000 0.424 76 L N 4.843 126.124 121.223 0.096 0.000 2.334 76 L HA 0.742 5.093 4.340 0.019 0.000 0.275 76 L C -0.638 176.276 176.870 0.074 0.000 1.036 76 L CA -0.875 54.022 54.840 0.094 0.000 0.807 76 L CB 1.901 43.991 42.059 0.050 0.000 1.231 76 L HN 0.314 nan 8.230 nan 0.000 0.438 77 V N 1.435 121.390 119.914 0.068 0.000 2.483 77 V HA 0.910 5.041 4.120 0.019 0.000 0.297 77 V C 0.248 176.322 176.094 -0.034 0.000 1.027 77 V CA -0.098 62.212 62.300 0.016 0.000 0.855 77 V CB 1.366 33.207 31.823 0.030 0.000 0.995 77 V HN 1.031 nan 8.190 nan 0.000 0.424 78 G N 5.434 114.215 108.800 -0.032 0.000 2.435 78 G HA2 0.412 4.383 3.960 0.019 0.000 0.296 78 G HA3 0.412 4.383 3.960 0.019 0.000 0.296 78 G C -3.080 171.804 174.900 -0.027 0.000 1.240 78 G CA -0.413 44.664 45.100 -0.039 0.000 0.872 78 G HN 0.372 nan 8.290 nan 0.000 0.480 79 P HA 0.203 nan 4.420 nan 0.000 0.225 79 P C 0.176 177.467 177.300 -0.015 0.000 1.768 79 P CA 0.297 63.388 63.100 -0.016 0.000 0.943 79 P CB -0.162 31.532 31.700 -0.010 0.000 1.936 80 T N 2.014 116.557 114.554 -0.018 0.000 2.869 80 T HA 0.226 4.588 4.350 0.019 0.000 0.295 80 T C -0.953 173.736 174.700 -0.019 0.000 0.987 80 T CA -1.819 60.269 62.100 -0.020 0.000 1.109 80 T CB 0.442 69.297 68.868 -0.021 0.000 0.932 80 T HN 0.058 nan 8.240 nan 0.000 0.518 81 P HA 0.036 nan 4.420 nan 0.000 0.219 81 P C 0.239 177.529 177.300 -0.017 0.000 1.146 81 P CA 0.638 63.728 63.100 -0.017 0.000 0.808 81 P CB 0.171 31.860 31.700 -0.019 0.000 0.779 82 V N -0.809 119.094 119.914 -0.018 0.000 3.077 82 V HA 0.291 4.422 4.120 0.019 0.000 0.299 82 V C -1.408 174.675 176.094 -0.018 0.000 1.276 82 V CA -1.119 61.170 62.300 -0.017 0.000 0.993 82 V CB 2.142 33.955 31.823 -0.017 0.000 1.076 82 V HN -0.198 nan 8.190 nan 0.000 0.434 83 N N 4.178 122.867 118.700 -0.017 0.000 2.412 83 N HA 0.339 5.091 4.740 0.019 0.000 0.258 83 N C -0.695 174.805 175.510 -0.017 0.000 1.236 83 N CA 0.627 53.666 53.050 -0.017 0.000 0.882 83 N CB 0.591 39.068 38.487 -0.017 0.000 1.066 83 N HN 0.592 nan 8.380 nan 0.000 0.465 84 I N 3.218 123.778 120.570 -0.016 0.000 2.466 84 I HA 0.263 4.444 4.170 0.019 0.000 0.289 84 I C -0.335 175.774 176.117 -0.013 0.000 1.026 84 I CA -0.666 60.624 61.300 -0.017 0.000 1.078 84 I CB 1.732 39.720 38.000 -0.020 0.000 1.249 84 I HN 0.185 nan 8.210 nan 0.000 0.429 85 I N 5.827 126.388 120.570 -0.014 0.000 2.297 85 I HA 0.347 4.528 4.170 0.019 0.000 0.291 85 I C 0.877 176.986 176.117 -0.014 0.000 1.033 85 I CA 0.087 61.381 61.300 -0.011 0.000 1.253 85 I CB 0.437 38.430 38.000 -0.013 0.000 1.396 85 I HN 0.605 nan 8.210 nan 0.000 0.476 86 G N 5.907 114.701 108.800 -0.010 0.000 2.532 86 G HA2 0.360 4.331 3.960 0.019 0.000 0.291 86 G HA3 0.360 4.331 3.960 0.019 0.000 0.291 86 G C 0.852 175.747 174.900 -0.009 0.000 1.349 86 G CA -0.495 44.598 45.100 -0.011 0.000 1.038 86 G HN 0.564 nan 8.290 nan 0.000 0.518 87 R N 0.182 120.677 120.500 -0.008 0.000 2.189 87 R HA -0.090 4.261 4.340 0.019 0.000 0.223 87 R C 2.347 178.647 176.300 -0.001 0.000 1.092 87 R CA 1.122 57.218 56.100 -0.007 0.000 0.989 87 R CB -0.144 30.153 30.300 -0.006 0.000 0.876 87 R HN 0.680 nan 8.270 nan 0.000 0.457 88 N N 1.379 120.081 118.700 0.003 0.000 2.205 88 N HA -0.193 4.558 4.740 0.019 0.000 0.186 88 N C 1.484 176.999 175.510 0.009 0.000 1.015 88 N CA 1.470 54.526 53.050 0.009 0.000 0.862 88 N CB -0.201 38.295 38.487 0.015 0.000 0.986 88 N HN 0.299 nan 8.380 nan 0.000 0.429 89 L N -0.299 120.927 121.223 0.006 0.000 2.470 89 L HA 0.226 4.577 4.340 0.019 0.000 0.219 89 L C 2.441 179.308 176.870 -0.005 0.000 1.071 89 L CA -0.021 54.822 54.840 0.005 0.000 0.850 89 L CB -0.160 41.904 42.059 0.007 0.000 1.040 89 L HN -0.018 nan 8.230 nan 0.000 0.475 90 L N 0.417 121.633 121.223 -0.012 0.000 2.079 90 L HA -0.195 4.156 4.340 0.019 0.000 0.210 90 L C 2.832 179.689 176.870 -0.022 0.000 1.081 90 L CA 2.037 56.863 54.840 -0.023 0.000 0.752 90 L CB -0.910 41.135 42.059 -0.023 0.000 0.896 90 L HN 0.458 nan 8.230 nan 0.000 0.433 91 T N -3.552 110.996 114.554 -0.010 0.000 2.821 91 T HA -0.218 4.143 4.350 0.019 0.000 0.267 91 T C 1.747 176.446 174.700 -0.001 0.000 1.046 91 T CA 0.895 62.992 62.100 -0.006 0.000 1.139 91 T CB -0.298 68.570 68.868 0.001 0.000 0.871 91 T HN 0.374 nan 8.240 nan 0.000 0.454 92 Q N 0.994 120.796 119.800 0.004 0.000 2.224 92 Q HA 0.073 4.424 4.340 0.019 0.000 0.203 92 Q C 2.276 178.289 176.000 0.021 0.000 0.970 92 Q CA 1.249 57.061 55.803 0.016 0.000 0.865 92 Q CB -0.474 28.277 28.738 0.022 0.000 0.922 92 Q HN 0.853 nan 8.270 nan 0.000 0.445 93 I N -4.081 116.486 120.570 -0.006 0.000 3.812 93 I HA 0.355 4.536 4.170 0.019 0.000 0.320 93 I C 0.876 176.948 176.117 -0.076 0.000 1.276 93 I CA 0.432 61.708 61.300 -0.041 0.000 1.164 93 I CB -0.069 37.847 38.000 -0.140 0.000 1.009 93 I HN 0.102 nan 8.210 nan 0.000 0.431 94 G N 1.454 110.235 108.800 -0.033 0.000 2.179 94 G HA2 -0.331 3.641 3.960 0.019 0.000 0.257 94 G HA3 -0.331 3.641 3.960 0.019 0.000 0.257 94 G C 0.330 175.202 174.900 -0.046 0.000 1.010 94 G CA 0.160 45.244 45.100 -0.026 0.000 0.736 94 G HN 0.632 nan 8.290 nan 0.000 0.513 95 C N 2.046 121.311 119.300 -0.059 0.000 2.648 95 C HA 0.702 5.173 4.460 0.019 0.000 0.419 95 C C 1.278 176.251 174.990 -0.028 0.000 1.352 95 C CA 0.818 59.802 59.018 -0.056 0.000 1.816 95 C CB -0.647 27.056 27.740 -0.061 0.000 2.598 95 C HN 1.067 nan 8.230 nan 0.000 0.598 96 T N 4.786 119.328 114.554 -0.020 0.000 2.916 96 T HA 0.641 5.002 4.350 0.019 0.000 0.292 96 T C -0.738 173.967 174.700 0.009 0.000 1.064 96 T CA -0.848 61.250 62.100 -0.003 0.000 1.011 96 T CB 1.002 69.869 68.868 -0.001 0.000 1.152 96 T HN 0.606 nan 8.240 nan 0.000 0.510 97 L N 1.884 123.126 121.223 0.032 0.000 2.343 97 L HA 0.583 4.934 4.340 0.019 0.000 0.275 97 L C 0.141 177.076 176.870 0.108 0.000 1.056 97 L CA -0.854 54.027 54.840 0.068 0.000 0.804 97 L CB 0.892 43.003 42.059 0.087 0.000 1.203 97 L HN 0.676 nan 8.230 nan 0.000 0.440 98 N N 2.748 121.535 118.700 0.144 0.000 2.425 98 N HA 0.523 5.275 4.740 0.019 0.000 0.289 98 N C -1.315 174.333 175.510 0.231 0.000 1.074 98 N CA -0.332 52.780 53.050 0.103 0.000 0.905 98 N CB 2.597 41.102 38.487 0.030 0.000 1.586 98 N HN 0.371 nan 8.380 nan 0.000 0.490 99 F N 0.000 119.936 119.950 -0.024 0.000 2.286 99 F HA 0.000 4.538 4.527 0.019 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574