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 3dcr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEXNLPG XWKPKXIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 0.737 120.545 119.800 0.012 0.000 2.333 2 Q HA 0.699 5.038 4.340 -0.002 0.000 0.267 2 Q C -1.260 174.749 176.000 0.015 0.000 1.012 2 Q CA -0.729 55.080 55.803 0.011 0.000 0.824 2 Q CB 1.435 30.184 28.738 0.019 0.000 1.290 2 Q HN 0.421 nan 8.270 nan 0.000 0.449 3 I N 3.804 124.377 120.570 0.006 0.000 2.382 3 I HA 0.271 4.440 4.170 -0.002 0.000 0.286 3 I C 0.412 176.527 176.117 -0.003 0.000 1.002 3 I CA -0.702 60.604 61.300 0.009 0.000 1.135 3 I CB 1.862 39.861 38.000 -0.001 0.000 1.288 3 I HN 0.717 nan 8.210 nan 0.000 0.448 4 T N 3.552 118.117 114.554 0.018 0.000 2.788 4 T HA 0.474 4.823 4.350 -0.002 0.000 0.280 4 T C 0.445 175.103 174.700 -0.071 0.000 0.984 4 T CA -0.518 61.559 62.100 -0.039 0.000 0.972 4 T CB 1.306 70.209 68.868 0.057 0.000 1.039 4 T HN 0.494 nan 8.240 nan 0.000 0.530 5 L N -0.376 120.706 121.223 -0.235 0.000 3.014 5 L HA 0.331 4.670 4.340 -0.002 0.000 0.263 5 L C 1.163 177.945 176.870 -0.146 0.000 1.207 5 L CA -0.572 54.159 54.840 -0.182 0.000 1.017 5 L CB -0.137 41.792 42.059 -0.216 0.000 1.360 5 L HN 0.770 nan 8.230 nan 0.000 0.560 6 W N 1.813 123.104 121.300 -0.015 0.000 2.363 6 W HA -0.114 4.543 4.660 -0.004 0.000 0.296 6 W C 1.356 177.867 176.519 -0.014 0.000 1.212 6 W CA 0.484 57.821 57.345 -0.015 0.000 1.260 6 W CB 0.125 29.578 29.460 -0.011 0.000 1.131 6 W HN 0.108 nan 8.180 nan 0.000 0.530 7 K N -0.070 120.457 120.400 0.212 0.000 2.352 7 K HA 0.524 4.843 4.320 -0.002 0.000 0.240 7 K C -0.209 176.425 176.600 0.058 0.000 1.017 7 K CA -1.014 55.340 56.287 0.112 0.000 0.851 7 K CB 0.949 33.506 32.500 0.094 0.000 1.261 7 K HN -0.268 nan 8.250 nan 0.000 0.451 8 R N 1.348 121.869 120.500 0.035 0.000 2.537 8 R HA 0.034 4.373 4.340 -0.002 0.000 0.281 8 R C -1.894 174.414 176.300 0.014 0.000 0.988 8 R CA -1.018 55.091 56.100 0.014 0.000 1.077 8 R CB -0.141 30.164 30.300 0.009 0.000 0.932 8 R HN 0.493 nan 8.270 nan 0.000 0.409 9 P HA 0.078 nan 4.420 nan 0.000 0.244 9 P C -0.712 176.588 177.300 0.000 0.000 1.769 9 P CA 0.186 63.286 63.100 0.001 0.000 1.102 9 P CB 0.137 31.829 31.700 -0.012 0.000 1.937 10 L N 3.387 124.613 121.223 0.006 0.000 2.292 10 L HA 0.509 4.848 4.340 -0.002 0.000 0.284 10 L C 0.855 177.728 176.870 0.006 0.000 1.065 10 L CA -0.792 54.050 54.840 0.004 0.000 0.806 10 L CB 1.615 43.678 42.059 0.006 0.000 1.175 10 L HN 0.126 nan 8.230 nan 0.000 0.431 11 V N -0.670 119.246 119.914 0.004 0.000 3.160 11 V HA 0.609 4.728 4.120 -0.002 0.000 0.310 11 V C -0.120 175.978 176.094 0.007 0.000 1.181 11 V CA -0.698 61.607 62.300 0.008 0.000 1.047 11 V CB 1.932 33.759 31.823 0.007 0.000 1.068 11 V HN 0.617 nan 8.190 nan 0.000 0.441 12 T N 3.852 118.412 114.554 0.011 0.000 2.817 12 T HA 0.675 5.024 4.350 -0.002 0.000 0.293 12 T C 0.019 174.727 174.700 0.012 0.000 0.964 12 T CA 0.149 62.255 62.100 0.010 0.000 1.085 12 T CB 0.441 69.316 68.868 0.011 0.000 0.921 12 T HN 0.942 nan 8.240 nan 0.000 0.502 13 I N 0.111 120.685 120.570 0.006 0.000 2.957 13 I HA 0.773 4.942 4.170 -0.002 0.000 0.310 13 I C -0.438 175.680 176.117 0.001 0.000 1.063 13 I CA -1.506 59.798 61.300 0.007 0.000 1.033 13 I CB 2.227 40.228 38.000 0.001 0.000 1.230 13 I HN 0.382 nan 8.210 nan 0.000 0.447 14 R N 4.304 124.804 120.500 0.001 0.000 2.439 14 R HA 0.754 5.093 4.340 -0.002 0.000 0.310 14 R C -1.834 174.459 176.300 -0.011 0.000 0.955 14 R CA -0.654 55.443 56.100 -0.005 0.000 0.853 14 R CB 1.779 32.078 30.300 -0.002 0.000 1.171 14 R HN 0.913 nan 8.270 nan 0.000 0.449 15 I N 2.836 123.392 120.570 -0.022 0.000 2.644 15 I HA 0.337 4.506 4.170 -0.002 0.000 0.291 15 I C 0.374 176.463 176.117 -0.047 0.000 1.180 15 I CA 0.027 61.307 61.300 -0.034 0.000 1.040 15 I CB 2.015 39.990 38.000 -0.042 0.000 1.255 15 I HN 0.878 nan 8.210 nan 0.000 0.422 16 G N 4.686 113.456 108.800 -0.051 0.000 2.321 16 G HA2 -0.107 3.851 3.960 -0.002 0.000 0.287 16 G HA3 -0.107 3.851 3.960 -0.002 0.000 0.287 16 G C 1.050 175.926 174.900 -0.041 0.000 1.018 16 G CA 0.718 45.784 45.100 -0.057 0.000 0.855 16 G HN 2.117 nan 8.290 nan 0.000 0.507 17 G N -2.219 106.565 108.800 -0.028 0.000 2.217 17 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.246 17 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.246 17 G C 0.244 175.132 174.900 -0.020 0.000 0.990 17 G CA 0.923 46.010 45.100 -0.021 0.000 0.627 17 G HN 1.179 nan 8.290 nan 0.000 0.522 18 Q N -0.086 119.699 119.800 -0.025 0.000 2.309 18 Q HA 0.674 5.013 4.340 -0.002 0.000 0.264 18 Q C -0.084 175.904 176.000 -0.019 0.000 1.008 18 Q CA -0.741 55.048 55.803 -0.023 0.000 0.853 18 Q CB 2.145 30.865 28.738 -0.030 0.000 1.314 18 Q HN 0.330 nan 8.270 nan 0.000 0.448 19 L N 2.550 123.764 121.223 -0.014 0.000 2.305 19 L HA 0.423 4.761 4.340 -0.002 0.000 0.281 19 L C -0.021 176.842 176.870 -0.012 0.000 1.085 19 L CA 0.015 54.849 54.840 -0.010 0.000 0.813 19 L CB 0.525 42.580 42.059 -0.006 0.000 1.157 19 L HN 0.427 nan 8.230 nan 0.000 0.436 20 K N 2.361 122.754 120.400 -0.011 0.000 2.480 20 K HA 0.460 4.779 4.320 -0.002 0.000 0.258 20 K C -1.199 175.397 176.600 -0.007 0.000 0.990 20 K CA -1.062 55.217 56.287 -0.012 0.000 0.857 20 K CB 2.377 34.866 32.500 -0.018 0.000 1.384 20 K HN 0.331 nan 8.250 nan 0.000 0.446 21 E N 0.828 121.024 120.200 -0.007 0.000 2.249 21 E HA 0.550 4.899 4.350 -0.002 0.000 0.280 21 E C -0.959 175.637 176.600 -0.007 0.000 1.016 21 E CA -0.438 55.959 56.400 -0.004 0.000 0.830 21 E CB 1.855 31.553 29.700 -0.003 0.000 1.081 21 E HN 0.663 nan 8.360 nan 0.000 0.395 22 A N 2.344 125.160 122.820 -0.005 0.000 2.556 22 A HA 0.547 4.866 4.320 -0.002 0.000 0.294 22 A C -1.449 176.131 177.584 -0.007 0.000 1.091 22 A CA -0.737 51.295 52.037 -0.007 0.000 0.704 22 A CB 1.214 20.210 19.000 -0.008 0.000 1.300 22 A HN 0.427 nan 8.150 nan 0.000 0.406 23 L N 1.603 122.821 121.223 -0.009 0.000 2.265 23 L HA 0.534 4.873 4.340 -0.002 0.000 0.288 23 L C -0.727 176.135 176.870 -0.013 0.000 1.058 23 L CA -0.201 54.632 54.840 -0.011 0.000 0.809 23 L CB 0.559 42.611 42.059 -0.012 0.000 1.179 23 L HN 0.575 nan 8.230 nan 0.000 0.429 24 L N 5.093 126.308 121.223 -0.014 0.000 2.385 24 L HA 0.259 4.598 4.340 -0.002 0.000 0.281 24 L C -0.426 176.432 176.870 -0.020 0.000 1.106 24 L CA 0.000 54.830 54.840 -0.018 0.000 0.856 24 L CB 0.255 42.301 42.059 -0.021 0.000 1.186 24 L HN 0.599 nan 8.230 nan 0.000 0.453 25 D N 1.841 122.230 120.400 -0.019 0.000 2.446 25 D HA 0.104 4.743 4.640 -0.002 0.000 0.251 25 D C 1.181 177.469 176.300 -0.020 0.000 1.137 25 D CA -0.417 53.570 54.000 -0.021 0.000 0.890 25 D CB 1.361 42.148 40.800 -0.021 0.000 1.071 25 D HN 0.565 nan 8.370 nan 0.000 0.528 26 T N -0.296 114.245 114.554 -0.021 0.000 3.007 26 T HA 0.005 4.354 4.350 -0.002 0.000 0.270 26 T C 1.689 176.380 174.700 -0.016 0.000 1.107 26 T CA 0.698 62.789 62.100 -0.016 0.000 1.118 26 T CB 0.031 68.891 68.868 -0.014 0.000 0.889 26 T HN 0.300 nan 8.240 nan 0.000 0.506 27 G N 0.534 109.320 108.800 -0.022 0.000 2.985 27 G HA2 0.509 4.468 3.960 -0.002 0.000 0.209 27 G HA3 0.509 4.468 3.960 -0.002 0.000 0.209 27 G C 0.374 175.260 174.900 -0.024 0.000 1.165 27 G CA 0.010 45.096 45.100 -0.024 0.000 0.776 27 G HN 0.817 nan 8.290 nan 0.000 0.541 28 A N 0.280 123.089 122.820 -0.020 0.000 2.287 28 A HA 0.553 4.872 4.320 -0.002 0.000 0.317 28 A C 0.532 178.110 177.584 -0.010 0.000 1.220 28 A CA -0.503 51.523 52.037 -0.019 0.000 0.835 28 A CB 1.029 20.018 19.000 -0.019 0.000 1.180 28 A HN 0.018 nan 8.150 nan 0.000 0.500 29 D N 0.844 121.240 120.400 -0.007 0.000 2.144 29 D HA -0.027 4.611 4.640 -0.002 0.000 0.200 29 D C -0.026 176.279 176.300 0.007 0.000 0.978 29 D CA 1.606 55.608 54.000 0.002 0.000 0.833 29 D CB 0.274 41.078 40.800 0.008 0.000 0.961 29 D HN 0.604 nan 8.370 nan 0.000 0.470 30 D N -0.991 119.414 120.400 0.007 0.000 2.450 30 D HA 0.295 4.934 4.640 -0.002 0.000 0.238 30 D C -0.397 175.909 176.300 0.010 0.000 1.020 30 D CA -0.365 53.644 54.000 0.015 0.000 1.010 30 D CB 1.570 42.384 40.800 0.023 0.000 1.342 30 D HN -0.280 nan 8.370 nan 0.000 0.530 31 T N 0.419 114.983 114.554 0.016 0.000 2.795 31 T HA 0.490 4.839 4.350 -0.002 0.000 0.282 31 T C -0.260 174.449 174.700 0.015 0.000 0.980 31 T CA -0.489 61.618 62.100 0.012 0.000 1.012 31 T CB 0.970 69.846 68.868 0.014 0.000 0.936 31 T HN 0.024 nan 8.240 nan 0.000 0.457 32 V N 5.383 125.300 119.914 0.005 0.000 2.443 32 V HA 0.475 4.594 4.120 -0.002 0.000 0.293 32 V C -0.579 175.511 176.094 -0.006 0.000 1.021 32 V CA -0.932 61.370 62.300 0.003 0.000 0.848 32 V CB 1.431 33.252 31.823 -0.002 0.000 0.998 32 V HN 0.721 nan 8.190 nan 0.000 0.424 33 I N 2.539 123.103 120.570 -0.010 0.000 2.562 33 I HA 0.523 4.692 4.170 -0.002 0.000 0.301 33 I C 0.450 176.548 176.117 -0.031 0.000 1.003 33 I CA -0.824 60.460 61.300 -0.025 0.000 1.127 33 I CB 1.798 39.774 38.000 -0.040 0.000 1.304 33 I HN 0.554 nan 8.210 nan 0.000 0.446 34 E N 2.779 122.959 120.200 -0.033 0.000 2.418 34 E HA -0.033 4.316 4.350 -0.002 0.000 0.261 34 E C 0.080 176.653 176.600 -0.046 0.000 1.070 34 E CA -0.006 56.374 56.400 -0.034 0.000 0.931 34 E CB 0.563 30.246 29.700 -0.029 0.000 0.954 34 E HN 0.520 nan 8.360 nan 0.000 0.439 38 L N 2.291 123.424 121.223 -0.150 0.000 2.453 38 L HA 0.332 4.671 4.340 -0.002 0.000 0.272 38 L C -1.324 175.533 176.870 -0.022 0.000 1.182 38 L CA -0.912 53.812 54.840 -0.194 0.000 0.858 38 L CB 0.128 41.853 42.059 -0.558 0.000 1.120 38 L HN 0.264 nan 8.230 nan 0.000 0.474 39 P HA 0.435 nan 4.420 nan 0.000 0.274 39 P C -0.072 177.364 177.300 0.227 0.000 1.256 39 P CA 0.005 63.177 63.100 0.120 0.000 0.795 39 P CB 1.203 32.946 31.700 0.073 0.000 1.038 43 K N 1.130 121.572 120.400 0.070 0.000 2.477 43 K HA 0.648 4.966 4.320 -0.002 0.000 0.255 43 K C -2.891 173.862 176.600 0.254 0.000 0.952 43 K CA -1.778 54.505 56.287 -0.007 0.000 0.826 43 K CB 2.940 35.407 32.500 -0.055 0.000 1.331 43 K HN -0.006 nan 8.250 nan 0.000 0.437 44 P HA 0.167 nan 4.420 nan 0.000 0.275 44 P C -1.224 176.158 177.300 0.137 0.000 1.227 44 P CA -0.130 63.120 63.100 0.249 0.000 0.781 44 P CB 1.108 32.913 31.700 0.176 0.000 0.906 48 G N 1.374 109.804 108.800 -0.617 0.000 2.658 48 G HA2 0.946 4.905 3.960 -0.002 0.000 0.292 48 G HA3 0.946 4.905 3.960 -0.002 0.000 0.292 48 G C -0.716 173.857 174.900 -0.545 0.000 1.320 48 G CA -0.484 43.925 45.100 -1.152 0.000 0.933 48 G HN 1.381 nan 8.290 nan 0.000 0.476 49 G N -1.181 107.357 108.800 -0.437 0.000 2.450 49 G HA2 0.397 4.356 3.960 -0.002 0.000 0.273 49 G HA3 0.397 4.356 3.960 -0.002 0.000 0.273 49 G C -0.932 173.870 174.900 -0.163 0.000 1.221 49 G CA -0.900 44.064 45.100 -0.226 0.000 0.900 49 G HN 0.726 nan 8.290 nan 0.000 0.483 50 I N 1.961 122.471 120.570 -0.100 0.000 2.752 50 I HA 0.284 4.453 4.170 -0.002 0.000 0.289 50 I C 1.609 177.690 176.117 -0.061 0.000 1.197 50 I CA 2.180 63.441 61.300 -0.066 0.000 1.432 50 I CB 0.664 38.636 38.000 -0.047 0.000 1.359 50 I HN 1.449 nan 8.210 nan 0.000 0.571 51 G N 3.576 112.353 108.800 -0.039 0.000 2.213 51 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.236 51 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.236 51 G C 0.544 175.439 174.900 -0.008 0.000 0.991 51 G CA -0.193 44.894 45.100 -0.021 0.000 0.629 51 G HN 1.560 nan 8.290 nan 0.000 0.517 52 G N -1.223 107.553 108.800 -0.039 0.000 2.378 52 G HA2 0.348 4.307 3.960 -0.002 0.000 0.198 52 G HA3 0.348 4.307 3.960 -0.002 0.000 0.198 52 G C -0.489 174.349 174.900 -0.104 0.000 1.223 52 G CA -0.117 44.997 45.100 0.024 0.000 1.088 52 G HN 1.128 nan 8.290 nan 0.000 0.530 53 F N 0.957 120.910 119.950 0.005 0.000 2.507 53 F HA 0.818 5.345 4.527 -0.001 0.000 0.327 53 F C 1.021 176.825 175.800 0.006 0.000 1.068 53 F CA -0.265 57.739 58.000 0.006 0.000 0.965 53 F CB 1.816 40.821 39.000 0.008 0.000 1.192 53 F HN 0.650 nan 8.300 nan 0.000 0.476 54 I N -1.163 119.503 120.570 0.161 0.000 2.892 54 I HA 0.587 4.755 4.170 -0.002 0.000 0.306 54 I C -1.336 174.851 176.117 0.115 0.000 1.078 54 I CA -1.218 60.145 61.300 0.106 0.000 1.032 54 I CB 2.269 40.296 38.000 0.045 0.000 1.229 54 I HN 0.385 nan 8.210 nan 0.000 0.435 55 K N 3.237 123.684 120.400 0.080 0.000 2.234 55 K HA 0.621 4.940 4.320 -0.002 0.000 0.282 55 K C -0.626 175.999 176.600 0.042 0.000 1.039 55 K CA -0.616 55.713 56.287 0.070 0.000 0.928 55 K CB 1.898 34.433 32.500 0.058 0.000 1.039 55 K HN 0.587 nan 8.250 nan 0.000 0.470 56 V N -0.327 119.616 119.914 0.048 0.000 3.130 56 V HA 0.560 4.679 4.120 -0.002 0.000 0.310 56 V C -0.883 175.217 176.094 0.010 0.000 1.158 56 V CA -1.370 60.938 62.300 0.013 0.000 1.029 56 V CB 1.964 33.808 31.823 0.034 0.000 1.057 56 V HN 0.678 nan 8.190 nan 0.000 0.436 57 R N 1.732 122.185 120.500 -0.078 0.000 2.255 57 R HA 0.474 4.813 4.340 -0.002 0.000 0.326 57 R C -0.637 175.677 176.300 0.025 0.000 0.986 57 R CA -0.423 55.592 56.100 -0.141 0.000 0.847 57 R CB 1.772 31.631 30.300 -0.735 0.000 1.111 57 R HN 0.899 nan 8.270 nan 0.000 0.452 58 Q N 3.491 123.347 119.800 0.093 0.000 2.296 58 Q HA 0.194 4.532 4.340 -0.002 0.000 0.257 58 Q C -1.416 174.607 176.000 0.038 0.000 0.942 58 Q CA -0.401 55.463 55.803 0.101 0.000 0.939 58 Q CB 0.703 29.498 28.738 0.096 0.000 1.198 58 Q HN 0.501 nan 8.270 nan 0.000 0.429 59 Y N 2.407 122.777 120.300 0.116 0.000 2.352 59 Y HA 0.326 4.874 4.550 -0.003 0.000 0.339 59 Y C -0.254 175.690 175.900 0.074 0.000 0.992 59 Y CA -0.740 57.427 58.100 0.112 0.000 1.100 59 Y CB 1.552 40.060 38.460 0.079 0.000 1.192 59 Y HN 0.600 nan 8.280 nan 0.000 0.458 60 D N 2.325 122.842 120.400 0.195 0.000 2.272 60 D HA 0.196 4.835 4.640 -0.002 0.000 0.247 60 D C -0.314 176.053 176.300 0.112 0.000 0.990 60 D CA -0.274 53.801 54.000 0.124 0.000 0.931 60 D CB 1.266 42.115 40.800 0.082 0.000 1.195 60 D HN 0.460 nan 8.370 nan 0.000 0.477 61 Q N 0.074 119.922 119.800 0.079 0.000 2.468 61 Q HA -0.158 4.181 4.340 -0.002 0.000 0.289 61 Q C -0.591 175.445 176.000 0.059 0.000 1.299 61 Q CA 0.617 56.456 55.803 0.061 0.000 0.838 61 Q CB -1.212 27.557 28.738 0.053 0.000 1.195 61 Q HN 0.418 nan 8.270 nan 0.000 0.456 62 I N 1.319 121.924 120.570 0.059 0.000 2.315 62 I HA 0.256 4.425 4.170 -0.002 0.000 0.291 62 I C -1.844 174.286 176.117 0.022 0.000 1.006 62 I CA -2.450 58.872 61.300 0.036 0.000 1.265 62 I CB 0.728 38.742 38.000 0.022 0.000 1.387 62 I HN -0.161 nan 8.210 nan 0.000 0.475 63 P HA 0.141 nan 4.420 nan 0.000 0.267 63 P C -0.647 176.656 177.300 0.005 0.000 1.209 63 P CA 0.049 63.156 63.100 0.011 0.000 0.763 63 P CB 0.646 32.350 31.700 0.008 0.000 0.816 64 V N 3.655 123.575 119.914 0.010 0.000 2.482 64 V HA 0.277 4.396 4.120 -0.002 0.000 0.295 64 V C 0.093 176.198 176.094 0.019 0.000 1.026 64 V CA -0.584 61.720 62.300 0.008 0.000 0.856 64 V CB 1.696 33.524 31.823 0.007 0.000 1.001 64 V HN 0.462 nan 8.190 nan 0.000 0.424 65 E N 4.240 124.451 120.200 0.018 0.000 2.174 65 E HA 0.677 5.026 4.350 -0.002 0.000 0.282 65 E C -1.072 175.552 176.600 0.039 0.000 0.992 65 E CA -0.355 56.064 56.400 0.032 0.000 0.803 65 E CB 1.344 31.057 29.700 0.022 0.000 1.090 65 E HN 0.612 nan 8.360 nan 0.000 0.396 69 H N 1.724 120.795 119.070 0.002 0.000 2.594 69 H HA 0.494 5.049 4.556 -0.002 0.000 0.304 69 H C 0.123 175.452 175.328 0.002 0.000 1.068 69 H CA -0.116 55.934 56.048 0.002 0.000 1.308 69 H CB 1.037 30.801 29.762 0.003 0.000 1.409 69 H HN 0.007 nan 8.280 nan 0.000 0.460 70 K N 2.225 122.667 120.400 0.071 0.000 2.350 70 K HA 0.589 4.908 4.320 -0.002 0.000 0.279 70 K C -0.315 176.319 176.600 0.056 0.000 1.027 70 K CA -0.325 55.991 56.287 0.047 0.000 0.969 70 K CB 0.990 33.502 32.500 0.019 0.000 0.954 70 K HN 0.641 nan 8.250 nan 0.000 0.474 71 A N 3.135 125.981 122.820 0.043 0.000 2.527 71 A HA 0.812 5.131 4.320 -0.002 0.000 0.293 71 A C -1.436 176.164 177.584 0.027 0.000 1.117 71 A CA -0.816 51.243 52.037 0.036 0.000 0.723 71 A CB 1.364 20.384 19.000 0.034 0.000 1.313 71 A HN 0.771 nan 8.150 nan 0.000 0.411 72 I N 0.021 120.607 120.570 0.027 0.000 2.649 72 I HA 0.659 4.827 4.170 -0.002 0.000 0.289 72 I C -0.172 175.963 176.117 0.030 0.000 1.222 72 I CA 0.467 61.782 61.300 0.027 0.000 1.046 72 I CB 1.752 39.767 38.000 0.025 0.000 1.272 72 I HN 1.372 nan 8.210 nan 0.000 0.425 73 G N 3.858 112.679 108.800 0.035 0.000 2.393 73 G HA2 0.246 4.205 3.960 -0.002 0.000 0.264 73 G HA3 0.246 4.205 3.960 -0.002 0.000 0.264 73 G C -1.297 173.635 174.900 0.054 0.000 1.221 73 G CA -0.451 44.673 45.100 0.041 0.000 0.912 73 G HN 0.445 nan 8.290 nan 0.000 0.483 74 T N 0.497 115.085 114.554 0.057 0.000 2.832 74 T HA 0.536 4.884 4.350 -0.002 0.000 0.296 74 T C -0.307 174.438 174.700 0.075 0.000 0.968 74 T CA 0.044 62.190 62.100 0.076 0.000 1.107 74 T CB 1.301 70.210 68.868 0.068 0.000 0.916 74 T HN 0.575 nan 8.240 nan 0.000 0.517 75 V N 5.166 125.143 119.914 0.105 0.000 2.531 75 V HA 0.430 4.549 4.120 -0.002 0.000 0.301 75 V C -0.309 175.870 176.094 0.141 0.000 1.034 75 V CA -0.895 61.459 62.300 0.090 0.000 0.865 75 V CB 1.706 33.559 31.823 0.049 0.000 0.995 75 V HN 0.716 nan 8.190 nan 0.000 0.424 76 L N 5.197 126.477 121.223 0.096 0.000 2.282 76 L HA 0.639 4.977 4.340 -0.002 0.000 0.288 76 L C -0.577 176.336 176.870 0.072 0.000 1.033 76 L CA -0.713 54.187 54.840 0.099 0.000 0.807 76 L CB 1.685 43.783 42.059 0.065 0.000 1.209 76 L HN 0.329 nan 8.230 nan 0.000 0.423 77 V N 2.555 122.521 119.914 0.086 0.000 2.417 77 V HA 0.912 5.031 4.120 -0.002 0.000 0.291 77 V C 0.435 176.517 176.094 -0.021 0.000 1.024 77 V CA -0.196 62.118 62.300 0.024 0.000 0.861 77 V CB 1.325 33.171 31.823 0.038 0.000 0.985 77 V HN 0.992 nan 8.190 nan 0.000 0.436 78 G N 5.409 114.191 108.800 -0.029 0.000 2.488 78 G HA2 0.525 4.484 3.960 -0.002 0.000 0.301 78 G HA3 0.525 4.484 3.960 -0.002 0.000 0.301 78 G C -3.354 171.530 174.900 -0.027 0.000 1.339 78 G CA -0.744 44.335 45.100 -0.034 0.000 0.803 78 G HN 0.407 nan 8.290 nan 0.000 0.482 79 P HA 0.300 nan 4.420 nan 0.000 0.273 79 P C -0.493 176.799 177.300 -0.014 0.000 1.428 79 P CA 0.306 63.396 63.100 -0.018 0.000 0.995 79 P CB 0.878 32.570 31.700 -0.013 0.000 1.286 80 T N 3.658 118.202 114.554 -0.017 0.000 2.863 80 T HA 0.500 4.849 4.350 -0.002 0.000 0.285 80 T C -1.816 172.874 174.700 -0.016 0.000 1.009 80 T CA -2.365 59.725 62.100 -0.017 0.000 0.989 80 T CB 1.318 70.176 68.868 -0.018 0.000 1.004 80 T HN -0.022 nan 8.240 nan 0.000 0.455 81 P HA 0.146 nan 4.420 nan 0.000 0.223 81 P C -0.403 176.889 177.300 -0.013 0.000 1.151 81 P CA 0.432 63.524 63.100 -0.013 0.000 0.787 81 P CB 0.166 31.859 31.700 -0.013 0.000 0.788 82 V N -0.353 119.552 119.914 -0.015 0.000 2.851 82 V HA 0.249 4.368 4.120 -0.002 0.000 0.307 82 V C -0.470 175.614 176.094 -0.016 0.000 1.129 82 V CA -1.166 61.126 62.300 -0.014 0.000 0.932 82 V CB 2.033 33.848 31.823 -0.014 0.000 1.024 82 V HN -0.148 nan 8.190 nan 0.000 0.426 83 N N 3.261 121.952 118.700 -0.015 0.000 2.497 83 N HA 0.476 5.214 4.740 -0.002 0.000 0.268 83 N C -0.766 174.736 175.510 -0.014 0.000 1.171 83 N CA 0.180 53.220 53.050 -0.016 0.000 0.948 83 N CB 1.298 39.775 38.487 -0.016 0.000 1.069 83 N HN 0.599 nan 8.380 nan 0.000 0.460 84 I N 3.127 123.689 120.570 -0.013 0.000 2.418 84 I HA 0.270 4.439 4.170 -0.002 0.000 0.287 84 I C -0.320 175.791 176.117 -0.009 0.000 1.008 84 I CA -0.721 60.572 61.300 -0.013 0.000 1.104 84 I CB 1.590 39.581 38.000 -0.015 0.000 1.264 84 I HN 0.161 nan 8.210 nan 0.000 0.438 85 I N 5.700 126.264 120.570 -0.009 0.000 2.297 85 I HA 0.372 4.541 4.170 -0.002 0.000 0.291 85 I C 0.858 176.970 176.117 -0.008 0.000 1.033 85 I CA 0.045 61.341 61.300 -0.007 0.000 1.253 85 I CB 0.492 38.487 38.000 -0.008 0.000 1.396 85 I HN 0.603 nan 8.210 nan 0.000 0.476 86 G N 5.726 114.524 108.800 -0.004 0.000 2.557 86 G HA2 0.402 4.361 3.960 -0.002 0.000 0.302 86 G HA3 0.402 4.361 3.960 -0.002 0.000 0.302 86 G C 0.839 175.738 174.900 -0.002 0.000 1.311 86 G CA -0.551 44.546 45.100 -0.004 0.000 1.030 86 G HN 0.556 nan 8.290 nan 0.000 0.509 87 R N 0.109 120.609 120.500 -0.001 0.000 2.152 87 R HA -0.123 4.216 4.340 -0.002 0.000 0.232 87 R C 2.360 178.663 176.300 0.005 0.000 1.117 87 R CA 1.353 57.453 56.100 0.000 0.000 0.981 87 R CB -0.128 30.172 30.300 0.001 0.000 0.870 87 R HN 0.694 nan 8.270 nan 0.000 0.451 88 N N 1.235 119.940 118.700 0.009 0.000 2.223 88 N HA -0.188 4.551 4.740 -0.002 0.000 0.185 88 N C 1.530 177.048 175.510 0.013 0.000 1.016 88 N CA 1.447 54.505 53.050 0.014 0.000 0.863 88 N CB -0.244 38.255 38.487 0.019 0.000 0.983 88 N HN 0.297 nan 8.380 nan 0.000 0.429 89 L N -0.245 120.985 121.223 0.011 0.000 2.425 89 L HA 0.219 4.557 4.340 -0.002 0.000 0.215 89 L C 2.443 179.314 176.870 0.003 0.000 1.065 89 L CA 0.004 54.850 54.840 0.010 0.000 0.842 89 L CB -0.195 41.871 42.059 0.012 0.000 1.033 89 L HN -0.027 nan 8.230 nan 0.000 0.474 90 L N 0.338 121.559 121.223 -0.004 0.000 2.079 90 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 90 L C 2.842 179.704 176.870 -0.014 0.000 1.081 90 L CA 2.005 56.836 54.840 -0.015 0.000 0.752 90 L CB -1.025 41.024 42.059 -0.017 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 T N -3.367 111.185 114.554 -0.004 0.000 2.788 91 T HA -0.230 4.118 4.350 -0.002 0.000 0.268 91 T C 1.739 176.441 174.700 0.004 0.000 1.044 91 T CA 1.051 63.150 62.100 -0.001 0.000 1.139 91 T CB -0.310 68.561 68.868 0.004 0.000 0.867 91 T HN 0.401 nan 8.240 nan 0.000 0.454 92 Q N 0.946 120.751 119.800 0.009 0.000 2.224 92 Q HA 0.139 4.478 4.340 -0.002 0.000 0.203 92 Q C 2.277 178.294 176.000 0.028 0.000 0.970 92 Q CA 1.174 56.989 55.803 0.020 0.000 0.865 92 Q CB -0.418 28.335 28.738 0.025 0.000 0.922 92 Q HN 0.852 nan 8.270 nan 0.000 0.445 93 I N -3.726 116.850 120.570 0.010 0.000 3.875 93 I HA 0.370 4.539 4.170 -0.002 0.000 0.329 93 I C 0.727 176.819 176.117 -0.042 0.000 1.295 93 I CA 0.093 61.392 61.300 -0.002 0.000 1.129 93 I CB -0.193 37.771 38.000 -0.059 0.000 1.008 93 I HN 0.064 nan 8.210 nan 0.000 0.413 97 L N 1.688 122.928 121.223 0.028 0.000 2.307 97 L HA 0.668 5.007 4.340 -0.002 0.000 0.282 97 L C -0.352 176.571 176.870 0.087 0.000 1.051 97 L CA -0.733 54.149 54.840 0.070 0.000 0.804 97 L CB 1.082 43.209 42.059 0.112 0.000 1.197 97 L HN 0.710 nan 8.230 nan 0.000 0.431 98 N N 2.971 121.744 118.700 0.123 0.000 2.310 98 N HA 0.738 5.477 4.740 -0.002 0.000 0.292 98 N C -1.208 174.438 175.510 0.226 0.000 1.049 98 N CA -0.477 52.623 53.050 0.083 0.000 0.849 98 N CB 2.005 40.507 38.487 0.025 0.000 1.532 98 N HN 0.399 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574