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 1i54_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVAKGKKTF VQKCAQCHTV ENGGKHKVGP NLWGLFGRKT GQAEGYSYTD DATA SEQUENCE ANKSKGIVWN NDTLMEYLEN PKKYIPGTKM IFAGIKKKGE RQDLVAYLKS DATA SEQUENCE ATS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.917 174.900 0.028 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 D N 0.443 120.863 120.400 0.033 0.000 2.365 2 D HA 0.323 4.954 4.640 -0.015 0.000 0.237 2 D C 1.711 178.041 176.300 0.050 0.000 1.190 2 D CA -0.295 53.723 54.000 0.031 0.000 0.867 2 D CB 1.538 42.352 40.800 0.023 0.000 1.050 2 D HN 0.041 nan 8.370 nan 0.000 0.491 3 V N 4.481 124.430 119.914 0.058 0.000 2.332 3 V HA -0.275 3.836 4.120 -0.015 0.000 0.248 3 V C 2.472 178.621 176.094 0.091 0.000 1.055 3 V CA 2.224 64.591 62.300 0.110 0.000 1.038 3 V CB -0.671 31.210 31.823 0.097 0.000 0.651 3 V HN 0.697 nan 8.190 nan 0.000 0.450 4 A N -0.344 122.500 122.820 0.041 0.000 1.902 4 A HA -0.245 4.066 4.320 -0.015 0.000 0.217 4 A C 2.306 179.871 177.584 -0.031 0.000 1.181 4 A CA 2.023 54.061 52.037 0.002 0.000 0.623 4 A CB -0.421 18.581 19.000 0.004 0.000 0.818 4 A HN 0.557 nan 8.150 nan 0.000 0.443 5 K N -0.917 119.477 120.400 -0.009 0.000 2.057 5 K HA -0.063 4.248 4.320 -0.015 0.000 0.206 5 K C 2.133 178.717 176.600 -0.026 0.000 1.050 5 K CA 0.968 57.247 56.287 -0.013 0.000 0.935 5 K CB -0.414 32.090 32.500 0.006 0.000 0.715 5 K HN 0.464 nan 8.250 nan 0.000 0.439 6 G N 1.969 110.769 108.800 0.000 0.000 2.422 6 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.218 6 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.218 6 G C 1.442 176.227 174.900 -0.192 0.000 1.146 6 G CA 0.773 45.888 45.100 0.024 0.000 0.769 6 G HN 0.242 nan 8.290 nan 0.000 0.547 7 K N 0.602 120.716 120.400 -0.477 0.000 2.057 7 K HA -0.065 4.246 4.320 -0.015 0.000 0.207 7 K C 2.428 178.796 176.600 -0.387 0.000 1.049 7 K CA 1.261 56.951 56.287 -0.994 0.000 0.931 7 K CB -0.166 31.891 32.500 -0.739 0.000 0.714 7 K HN 0.196 nan 8.250 nan 0.000 0.440 8 K N -0.251 120.035 120.400 -0.191 0.000 2.097 8 K HA -0.085 4.226 4.320 -0.015 0.000 0.206 8 K C 2.087 178.657 176.600 -0.050 0.000 1.049 8 K CA 1.716 57.950 56.287 -0.088 0.000 0.933 8 K CB -0.105 32.363 32.500 -0.054 0.000 0.717 8 K HN 0.202 nan 8.250 nan 0.000 0.442 9 T N 1.183 115.713 114.554 -0.039 0.000 2.746 9 T HA -0.142 4.199 4.350 -0.015 0.000 0.267 9 T C 1.457 176.157 174.700 -0.001 0.000 1.039 9 T CA 1.101 63.200 62.100 -0.002 0.000 1.142 9 T CB -0.306 68.579 68.868 0.029 0.000 0.866 9 T HN 0.191 nan 8.240 nan 0.000 0.444 10 F N 1.814 121.686 119.950 -0.130 0.000 2.102 10 F HA -0.129 4.390 4.527 -0.013 0.000 0.298 10 F C 2.247 178.003 175.800 -0.073 0.000 1.105 10 F CA 0.909 58.858 58.000 -0.086 0.000 1.239 10 F CB -0.552 38.412 39.000 -0.060 0.000 0.991 10 F HN -0.105 nan 8.300 nan 0.000 0.474 11 V N 0.513 120.494 119.914 0.111 0.000 2.332 11 V HA -0.345 3.766 4.120 -0.015 0.000 0.248 11 V C 2.406 178.466 176.094 -0.057 0.000 1.055 11 V CA 2.368 64.699 62.300 0.053 0.000 1.038 11 V CB -0.860 30.993 31.823 0.050 0.000 0.651 11 V HN 0.499 nan 8.190 nan 0.000 0.450 12 Q N -0.195 119.571 119.800 -0.057 0.000 2.083 12 Q HA -0.159 4.172 4.340 -0.015 0.000 0.198 12 Q C 1.968 177.922 176.000 -0.076 0.000 0.969 12 Q CA 1.449 57.222 55.803 -0.049 0.000 0.838 12 Q CB 0.133 28.859 28.738 -0.020 0.000 0.900 12 Q HN 0.607 nan 8.270 nan 0.000 0.436 13 K N -1.795 118.524 120.400 -0.135 0.000 2.380 13 K HA 0.168 4.479 4.320 -0.015 0.000 0.198 13 K C 1.322 177.664 176.600 -0.429 0.000 1.070 13 K CA 0.194 56.380 56.287 -0.168 0.000 1.040 13 K CB 1.020 33.501 32.500 -0.031 0.000 0.903 13 K HN 0.219 nan 8.250 nan 0.000 0.549 14 C N -0.506 118.441 119.300 -0.588 0.000 3.095 14 C HA 0.320 4.771 4.460 -0.015 0.000 0.472 14 C C 2.524 177.097 174.990 -0.695 0.000 1.348 14 C CA -0.134 58.421 59.018 -0.773 0.000 2.206 14 C CB 0.077 27.109 27.740 -1.180 0.000 3.088 14 C HN 0.412 nan 8.230 nan 0.000 0.599 15 A N 2.454 124.852 122.820 -0.704 0.000 1.986 15 A HA -0.253 4.058 4.320 -0.015 0.000 0.220 15 A C 2.296 179.824 177.584 -0.094 0.000 1.171 15 A CA 2.170 54.070 52.037 -0.228 0.000 0.640 15 A CB -0.601 18.398 19.000 -0.003 0.000 0.811 15 A HN 0.797 nan 8.150 nan 0.000 0.451 16 Q N -0.992 118.728 119.800 -0.133 0.000 2.291 16 Q HA -0.150 4.181 4.340 -0.015 0.000 0.206 16 Q C 1.534 177.473 176.000 -0.101 0.000 0.976 16 Q CA 1.877 57.629 55.803 -0.085 0.000 0.875 16 Q CB -0.726 27.966 28.738 -0.077 0.000 0.927 16 Q HN 0.644 nan 8.270 nan 0.000 0.450 17 C N -0.093 119.104 119.300 -0.171 0.000 3.491 17 C HA 0.399 4.850 4.460 -0.015 0.000 0.298 17 C C 0.228 174.956 174.990 -0.436 0.000 1.424 17 C CA -0.535 58.312 59.018 -0.285 0.000 1.772 17 C CB -0.278 27.237 27.740 -0.375 0.000 2.447 17 C HN 0.427 nan 8.230 nan 0.000 0.670 18 H N 0.410 119.466 119.070 -0.023 0.000 2.930 18 H HA 0.470 5.016 4.556 -0.016 0.000 0.371 18 H C -0.508 174.975 175.328 0.259 0.000 1.169 18 H CA 0.230 56.339 56.048 0.102 0.000 1.157 18 H CB 2.101 31.951 29.762 0.146 0.000 1.789 18 H HN 0.231 nan 8.280 nan 0.000 0.547 19 T N -1.631 113.151 114.554 0.380 0.000 2.932 19 T HA 0.468 4.809 4.350 -0.015 0.000 0.289 19 T C 0.963 175.809 174.700 0.243 0.000 1.039 19 T CA -0.457 61.814 62.100 0.285 0.000 1.024 19 T CB 1.544 70.506 68.868 0.158 0.000 1.090 19 T HN 0.365 nan 8.240 nan 0.000 0.496 20 V N -2.210 117.779 119.914 0.126 0.000 3.539 20 V HA 0.300 4.411 4.120 -0.015 0.000 0.262 20 V C 0.770 176.981 176.094 0.195 0.000 1.381 20 V CA -0.023 62.326 62.300 0.082 0.000 1.060 20 V CB -0.817 30.912 31.823 -0.157 0.000 0.842 20 V HN 1.026 nan 8.190 nan 0.000 0.445 21 E N 2.237 122.487 120.200 0.083 0.000 2.422 21 E HA 0.007 4.348 4.350 -0.015 0.000 0.260 21 E C -0.152 176.270 176.600 -0.297 0.000 1.108 21 E CA -0.354 56.012 56.400 -0.056 0.000 0.943 21 E CB 0.178 29.816 29.700 -0.103 0.000 0.961 21 E HN 0.365 nan 8.360 nan 0.000 0.443 22 N N 0.832 118.954 118.700 -0.963 0.000 2.452 22 N HA 0.081 4.812 4.740 -0.015 0.000 0.266 22 N C 0.655 175.812 175.510 -0.589 0.000 1.209 22 N CA 1.362 53.584 53.050 -1.379 0.000 0.929 22 N CB 0.446 37.846 38.487 -1.812 0.000 1.063 22 N HN 0.812 nan 8.380 nan 0.000 0.472 23 G N 1.741 110.313 108.800 -0.380 0.000 2.157 23 G HA2 -0.187 3.764 3.960 -0.015 0.000 0.248 23 G HA3 -0.187 3.764 3.960 -0.015 0.000 0.248 23 G C 0.525 175.328 174.900 -0.161 0.000 0.979 23 G CA 0.092 45.062 45.100 -0.216 0.000 0.650 23 G HN 0.921 nan 8.290 nan 0.000 0.529 24 G N 0.273 108.989 108.800 -0.140 0.000 2.491 24 G HA2 0.482 4.433 3.960 -0.015 0.000 0.238 24 G HA3 0.482 4.433 3.960 -0.015 0.000 0.238 24 G C 0.470 175.308 174.900 -0.103 0.000 1.277 24 G CA 0.430 45.484 45.100 -0.077 0.000 0.851 24 G HN 1.074 nan 8.290 nan 0.000 0.573 25 K N 0.827 121.186 120.400 -0.067 0.000 2.185 25 K HA 0.235 4.546 4.320 -0.015 0.000 0.271 25 K C -0.665 175.929 176.600 -0.011 0.000 1.013 25 K CA -0.754 55.478 56.287 -0.091 0.000 0.943 25 K CB 0.773 33.254 32.500 -0.031 0.000 0.998 25 K HN 0.447 nan 8.250 nan 0.000 0.468 26 H N 2.294 121.408 119.070 0.073 0.000 2.646 26 H HA 0.178 4.725 4.556 -0.015 0.000 0.325 26 H C -0.081 175.288 175.328 0.069 0.000 1.075 26 H CA -0.223 55.880 56.048 0.091 0.000 1.421 26 H CB 1.162 31.049 29.762 0.209 0.000 1.461 26 H HN 0.605 nan 8.280 nan 0.000 0.525 27 K N 1.586 122.078 120.400 0.152 0.000 3.862 27 K HA 0.206 4.517 4.320 -0.015 0.000 0.243 27 K C 1.679 178.313 176.600 0.055 0.000 1.020 27 K CA -0.544 55.784 56.287 0.067 0.000 1.799 27 K CB 0.087 32.593 32.500 0.010 0.000 2.987 27 K HN 0.095 nan 8.250 nan 0.000 0.818 28 V N 1.261 121.158 119.914 -0.028 0.000 2.358 28 V HA -0.098 4.013 4.120 -0.015 0.000 0.246 28 V C 1.242 177.327 176.094 -0.015 0.000 1.047 28 V CA 1.789 64.077 62.300 -0.020 0.000 1.035 28 V CB -0.553 31.231 31.823 -0.065 0.000 0.658 28 V HN 0.673 nan 8.190 nan 0.000 0.452 29 G N 0.043 108.685 108.800 -0.264 0.000 2.552 29 G HA2 0.567 4.518 3.960 -0.015 0.000 0.324 29 G HA3 0.567 4.518 3.960 -0.015 0.000 0.324 29 G C -2.869 171.700 174.900 -0.550 0.000 1.217 29 G CA -1.322 43.483 45.100 -0.491 0.000 0.989 29 G HN 0.174 nan 8.290 nan 0.000 0.490 30 P HA 0.051 nan 4.420 nan 0.000 0.274 30 P C -0.318 177.057 177.300 0.125 0.000 1.231 30 P CA -0.568 62.105 63.100 -0.712 0.000 0.790 30 P CB 1.043 32.118 31.700 -1.042 0.000 0.951 31 N N 2.282 121.246 118.700 0.440 0.000 2.454 31 N HA -0.008 4.723 4.740 -0.015 0.000 0.254 31 N C 0.489 176.153 175.510 0.257 0.000 1.228 31 N CA 0.025 53.269 53.050 0.324 0.000 0.900 31 N CB 0.356 38.980 38.487 0.229 0.000 1.089 31 N HN 0.355 nan 8.380 nan 0.000 0.449 32 L N 2.219 123.567 121.223 0.207 0.000 2.628 32 L HA 0.193 4.524 4.340 -0.015 0.000 0.229 32 L C 0.907 177.872 176.870 0.157 0.000 1.137 32 L CA -0.580 54.331 54.840 0.117 0.000 0.909 32 L CB -0.108 41.952 42.059 0.001 0.000 1.137 32 L HN 0.528 nan 8.230 nan 0.000 0.470 33 W N 2.005 123.324 121.300 0.032 0.000 2.295 33 W HA 0.120 4.770 4.660 -0.016 0.000 0.335 33 W C 0.961 177.511 176.519 0.053 0.000 1.351 33 W CA 1.365 58.723 57.345 0.022 0.000 1.273 33 W CB 0.642 30.111 29.460 0.015 0.000 1.214 33 W HN 0.350 nan 8.180 nan 0.000 0.563 34 G N 4.330 112.851 108.800 -0.464 0.000 2.143 34 G HA2 -0.384 3.567 3.960 -0.015 0.000 0.248 34 G HA3 -0.384 3.567 3.960 -0.015 0.000 0.248 34 G C 0.463 175.334 174.900 -0.049 0.000 0.991 34 G CA 0.236 45.161 45.100 -0.291 0.000 0.689 34 G HN 0.640 nan 8.290 nan 0.000 0.522 35 L N -0.191 121.027 121.223 -0.009 0.000 2.012 35 L HA 0.297 4.628 4.340 -0.015 0.000 0.210 35 L C 1.603 178.489 176.870 0.026 0.000 1.073 35 L CA 1.573 56.412 54.840 -0.002 0.000 0.748 35 L CB -0.401 41.566 42.059 -0.154 0.000 0.891 35 L HN 0.271 nan 8.230 nan 0.000 0.431 36 F N 0.218 120.131 119.950 -0.062 0.000 2.538 36 F HA 0.362 4.880 4.527 -0.015 0.000 0.371 36 F C 1.629 177.425 175.800 -0.008 0.000 1.087 36 F CA 0.741 58.731 58.000 -0.017 0.000 1.250 36 F CB 0.282 39.236 39.000 -0.075 0.000 1.110 36 F HN 0.267 nan 8.300 nan 0.000 0.570 37 G N 2.292 111.186 108.800 0.157 0.000 2.179 37 G HA2 -0.310 3.641 3.960 -0.015 0.000 0.260 37 G HA3 -0.310 3.641 3.960 -0.015 0.000 0.260 37 G C 0.211 175.138 174.900 0.045 0.000 0.977 37 G CA -0.062 45.090 45.100 0.086 0.000 0.641 37 G HN 0.670 nan 8.290 nan 0.000 0.533 38 R N 0.490 121.026 120.500 0.059 0.000 2.664 38 R HA 0.605 4.936 4.340 -0.015 0.000 0.286 38 R C 0.482 176.768 176.300 -0.024 0.000 0.967 38 R CA -0.825 55.295 56.100 0.033 0.000 0.933 38 R CB 0.748 31.090 30.300 0.070 0.000 1.146 38 R HN 0.178 nan 8.270 nan 0.000 0.468 39 K N 0.685 121.032 120.400 -0.089 0.000 2.180 39 K HA 0.077 4.388 4.320 -0.015 0.000 0.251 39 K C -0.082 176.359 176.600 -0.265 0.000 1.014 39 K CA -0.021 56.135 56.287 -0.218 0.000 0.913 39 K CB 0.593 32.985 32.500 -0.180 0.000 1.008 39 K HN 0.696 nan 8.250 nan 0.000 0.490 40 T N -1.658 112.610 114.554 -0.477 0.000 2.940 40 T HA 0.204 4.545 4.350 -0.015 0.000 0.309 40 T C 0.942 175.446 174.700 -0.327 0.000 1.056 40 T CA -0.022 61.839 62.100 -0.399 0.000 1.137 40 T CB 0.564 69.130 68.868 -0.504 0.000 0.976 40 T HN 0.815 nan 8.240 nan 0.000 0.547 41 G N 2.446 110.964 108.800 -0.470 0.000 2.295 41 G HA2 -0.188 3.763 3.960 -0.015 0.000 0.287 41 G HA3 -0.188 3.763 3.960 -0.015 0.000 0.287 41 G C 0.397 174.908 174.900 -0.649 0.000 1.055 41 G CA 0.147 44.480 45.100 -1.278 0.000 0.922 41 G HN 0.761 nan 8.290 nan 0.000 0.503 42 Q N -1.282 118.404 119.800 -0.189 0.000 2.171 42 Q HA 0.473 4.804 4.340 -0.015 0.000 0.218 42 Q C 1.220 177.352 176.000 0.219 0.000 0.822 42 Q CA 0.529 56.358 55.803 0.042 0.000 0.987 42 Q CB 0.852 29.603 28.738 0.021 0.000 1.144 42 Q HN 1.080 nan 8.270 nan 0.000 0.494 43 A N 1.588 124.646 122.820 0.397 0.000 2.488 43 A HA 0.079 4.390 4.320 -0.015 0.000 0.249 43 A C 0.262 178.084 177.584 0.397 0.000 1.083 43 A CA -0.112 52.165 52.037 0.399 0.000 0.768 43 A CB 0.082 19.322 19.000 0.399 0.000 1.017 43 A HN 0.229 nan 8.150 nan 0.000 0.496 44 E N 1.728 122.127 120.200 0.332 0.000 2.415 44 E HA 0.306 4.647 4.350 -0.015 0.000 0.263 44 E C 1.283 178.108 176.600 0.376 0.000 0.995 44 E CA 0.937 57.508 56.400 0.286 0.000 0.915 44 E CB 0.060 29.882 29.700 0.204 0.000 0.951 44 E HN 1.416 nan 8.360 nan 0.000 0.449 45 G N 3.572 112.539 108.800 0.279 0.000 2.184 45 G HA2 -0.341 3.610 3.960 -0.015 0.000 0.264 45 G HA3 -0.341 3.610 3.960 -0.015 0.000 0.264 45 G C -0.347 174.690 174.900 0.228 0.000 0.975 45 G CA 0.644 45.898 45.100 0.256 0.000 0.642 45 G HN 0.623 nan 8.290 nan 0.000 0.536 46 Y N 1.694 121.976 120.300 -0.030 0.000 2.323 46 Y HA 0.594 5.135 4.550 -0.016 0.000 0.331 46 Y C 0.429 176.180 175.900 -0.248 0.000 1.092 46 Y CA -0.449 57.400 58.100 -0.418 0.000 1.150 46 Y CB 1.605 39.465 38.460 -1.001 0.000 1.200 46 Y HN 0.061 nan 8.280 nan 0.000 0.472 47 S N 6.509 121.649 115.700 -0.933 0.000 2.642 47 S HA 0.234 4.695 4.470 -0.015 0.000 0.309 47 S C -0.985 173.302 174.600 -0.521 0.000 1.125 47 S CA -0.364 57.522 58.200 -0.523 0.000 1.055 47 S CB -0.797 62.164 63.200 -0.398 0.000 1.157 47 S HN 0.529 nan 8.310 nan 0.000 0.513 48 Y N 1.754 122.027 120.300 -0.044 0.000 2.298 48 Y HA 0.266 4.806 4.550 -0.016 0.000 0.329 48 Y C 1.793 177.729 175.900 0.059 0.000 1.293 48 Y CA -0.602 57.585 58.100 0.145 0.000 1.388 48 Y CB 0.384 38.965 38.460 0.201 0.000 1.309 48 Y HN 0.443 nan 8.280 nan 0.000 0.544 49 T N -2.469 112.254 114.554 0.282 0.000 2.828 49 T HA 0.052 4.393 4.350 -0.015 0.000 0.290 49 T C 0.551 175.332 174.700 0.135 0.000 1.019 49 T CA -0.682 61.513 62.100 0.159 0.000 1.031 49 T CB 0.690 69.646 68.868 0.147 0.000 1.001 49 T HN 0.532 nan 8.240 nan 0.000 0.531 50 D N 0.831 121.278 120.400 0.078 0.000 2.178 50 D HA -0.043 4.588 4.640 -0.015 0.000 0.201 50 D C 2.294 178.612 176.300 0.029 0.000 0.980 50 D CA 1.521 55.548 54.000 0.045 0.000 0.842 50 D CB -0.691 40.124 40.800 0.026 0.000 0.948 50 D HN 0.735 nan 8.370 nan 0.000 0.472 51 A N 0.783 123.630 122.820 0.045 0.000 1.858 51 A HA -0.234 4.077 4.320 -0.015 0.000 0.216 51 A C 2.052 179.646 177.584 0.017 0.000 1.190 51 A CA 1.829 53.883 52.037 0.029 0.000 0.617 51 A CB -0.981 18.052 19.000 0.055 0.000 0.827 51 A HN 0.293 nan 8.150 nan 0.000 0.443 52 N N -0.737 118.008 118.700 0.076 0.000 2.120 52 N HA -0.161 4.570 4.740 -0.015 0.000 0.188 52 N C 1.734 177.186 175.510 -0.097 0.000 1.024 52 N CA 1.408 54.492 53.050 0.056 0.000 0.852 52 N CB -0.110 38.520 38.487 0.239 0.000 1.003 52 N HN 0.487 nan 8.380 nan 0.000 0.424 53 K N -0.357 119.995 120.400 -0.079 0.000 2.148 53 K HA 0.037 4.348 4.320 -0.015 0.000 0.204 53 K C 1.664 178.186 176.600 -0.129 0.000 1.050 53 K CA 0.951 57.153 56.287 -0.142 0.000 0.942 53 K CB 0.121 32.586 32.500 -0.058 0.000 0.724 53 K HN 0.078 nan 8.250 nan 0.000 0.446 54 S N 0.957 116.600 115.700 -0.095 0.000 2.528 54 S HA -0.018 4.443 4.470 -0.015 0.000 0.219 54 S C 1.523 176.038 174.600 -0.140 0.000 0.985 54 S CA 0.448 58.588 58.200 -0.100 0.000 0.914 54 S CB 0.117 63.278 63.200 -0.066 0.000 0.776 54 S HN 0.157 nan 8.310 nan 0.000 0.526 55 K N 2.060 122.352 120.400 -0.180 0.000 2.089 55 K HA -0.141 4.170 4.320 -0.015 0.000 0.210 55 K C 1.446 177.888 176.600 -0.263 0.000 1.048 55 K CA 1.808 57.944 56.287 -0.253 0.000 0.926 55 K CB -0.917 31.381 32.500 -0.337 0.000 0.714 55 K HN 0.381 nan 8.250 nan 0.000 0.448 56 G N -0.565 108.078 108.800 -0.262 0.000 2.184 56 G HA2 -0.299 3.652 3.960 -0.015 0.000 0.264 56 G HA3 -0.299 3.652 3.960 -0.015 0.000 0.264 56 G C 0.284 175.031 174.900 -0.255 0.000 0.975 56 G CA 0.537 45.501 45.100 -0.227 0.000 0.642 56 G HN 0.580 nan 8.290 nan 0.000 0.536 57 I N -1.292 119.067 120.570 -0.352 0.000 2.834 57 I HA 0.763 4.924 4.170 -0.015 0.000 0.305 57 I C 0.539 176.395 176.117 -0.435 0.000 1.008 57 I CA -1.479 59.615 61.300 -0.344 0.000 1.273 57 I CB 1.309 39.113 38.000 -0.326 0.000 1.432 57 I HN -0.037 nan 8.210 nan 0.000 0.557 58 V N 3.244 122.977 119.914 -0.301 0.000 2.407 58 V HA 0.212 4.323 4.120 -0.015 0.000 0.278 58 V C -0.590 175.383 176.094 -0.203 0.000 1.037 58 V CA -0.341 61.815 62.300 -0.240 0.000 0.900 58 V CB 0.672 32.434 31.823 -0.103 0.000 0.983 58 V HN 0.708 nan 8.190 nan 0.000 0.459 59 W N 5.928 127.144 121.300 -0.140 0.000 2.303 59 W HA 0.405 5.055 4.660 -0.017 0.000 0.318 59 W C 0.491 176.847 176.519 -0.272 0.000 1.362 59 W CA 0.003 57.204 57.345 -0.241 0.000 1.234 59 W CB 0.604 29.858 29.460 -0.342 0.000 1.248 59 W HN 0.866 nan 8.180 nan 0.000 0.546 60 N N 0.208 118.938 118.700 0.050 0.000 3.378 60 N HA 0.093 4.824 4.740 -0.015 0.000 0.294 60 N C 0.148 175.704 175.510 0.076 0.000 1.544 60 N CA -0.788 52.296 53.050 0.057 0.000 0.872 60 N CB 0.099 38.663 38.487 0.129 0.000 1.670 60 N HN 0.285 nan 8.380 nan 0.000 0.551 61 N N -0.435 118.389 118.700 0.207 0.000 2.036 61 N HA -0.254 4.477 4.740 -0.015 0.000 0.195 61 N C 0.958 176.527 175.510 0.098 0.000 1.037 61 N CA 2.399 55.555 53.050 0.176 0.000 0.855 61 N CB -0.202 38.380 38.487 0.157 0.000 1.033 61 N HN 0.679 nan 8.380 nan 0.000 0.423 62 D N -1.107 119.343 120.400 0.083 0.000 2.117 62 D HA -0.167 4.464 4.640 -0.015 0.000 0.198 62 D C 1.666 177.994 176.300 0.047 0.000 0.982 62 D CA 2.053 56.088 54.000 0.058 0.000 0.828 62 D CB -0.707 40.124 40.800 0.052 0.000 0.967 62 D HN 0.504 nan 8.370 nan 0.000 0.464 63 T N -0.504 114.098 114.554 0.079 0.000 2.857 63 T HA -0.009 4.332 4.350 -0.015 0.000 0.266 63 T C 2.528 177.313 174.700 0.141 0.000 1.048 63 T CA 0.394 62.549 62.100 0.091 0.000 1.139 63 T CB -0.650 68.312 68.868 0.156 0.000 0.874 63 T HN 0.115 nan 8.240 nan 0.000 0.455 64 L N -0.240 121.078 121.223 0.160 0.000 2.093 64 L HA 0.015 4.346 4.340 -0.015 0.000 0.208 64 L C 3.033 179.916 176.870 0.023 0.000 1.085 64 L CA 0.957 55.813 54.840 0.028 0.000 0.755 64 L CB -0.516 41.445 42.059 -0.163 0.000 0.904 64 L HN 0.214 nan 8.230 nan 0.000 0.435 65 M N -0.604 119.008 119.600 0.020 0.000 2.117 65 M HA -0.238 4.233 4.480 -0.015 0.000 0.262 65 M C 2.177 178.464 176.300 -0.021 0.000 1.065 65 M CA 1.669 56.977 55.300 0.012 0.000 1.114 65 M CB -0.867 31.748 32.600 0.025 0.000 1.361 65 M HN 0.314 nan 8.290 nan 0.000 0.408 66 E N -0.648 119.511 120.200 -0.068 0.000 2.046 66 E HA -0.225 4.116 4.350 -0.015 0.000 0.190 66 E C 2.092 178.587 176.600 -0.176 0.000 0.982 66 E CA 0.990 57.311 56.400 -0.132 0.000 0.800 66 E CB -0.272 29.307 29.700 -0.201 0.000 0.756 66 E HN 0.488 nan 8.360 nan 0.000 0.449 67 Y N 1.217 121.261 120.300 -0.426 0.000 2.097 67 Y HA -0.219 4.325 4.550 -0.010 0.000 0.282 67 Y C 1.976 177.857 175.900 -0.031 0.000 1.152 67 Y CA 1.787 59.739 58.100 -0.248 0.000 1.136 67 Y CB -0.129 38.310 38.460 -0.035 0.000 0.975 67 Y HN 0.032 nan 8.280 nan 0.000 0.498 68 L N 0.486 121.625 121.223 -0.140 0.000 2.353 68 L HA -0.179 4.152 4.340 -0.015 0.000 0.220 68 L C 2.402 179.223 176.870 -0.081 0.000 1.133 68 L CA 1.356 56.101 54.840 -0.158 0.000 0.798 68 L CB -0.497 41.544 42.059 -0.030 0.000 0.922 68 L HN 0.415 nan 8.230 nan 0.000 0.445 69 E N 0.309 120.466 120.200 -0.072 0.000 2.152 69 E HA -0.145 4.196 4.350 -0.015 0.000 0.192 69 E C 0.426 176.984 176.600 -0.070 0.000 0.983 69 E CA 0.520 56.891 56.400 -0.049 0.000 0.818 69 E CB 0.438 30.121 29.700 -0.028 0.000 0.758 69 E HN 0.241 nan 8.360 nan 0.000 0.467 70 N N -0.837 117.815 118.700 -0.080 0.000 2.969 70 N HA 0.110 4.841 4.740 -0.015 0.000 0.230 70 N C -2.559 172.922 175.510 -0.049 0.000 1.397 70 N CA -1.136 51.877 53.050 -0.061 0.000 0.762 70 N CB 1.245 39.726 38.487 -0.009 0.000 1.495 70 N HN -0.195 nan 8.380 nan 0.000 0.583 71 P HA -0.208 nan 4.420 nan 0.000 0.215 71 P C 1.105 178.494 177.300 0.149 0.000 1.163 71 P CA 2.099 65.071 63.100 -0.213 0.000 0.894 71 P CB 0.319 31.876 31.700 -0.238 0.000 0.791 72 K N 0.165 120.629 120.400 0.106 0.000 2.147 72 K HA -0.156 4.155 4.320 -0.015 0.000 0.205 72 K C 2.124 178.807 176.600 0.138 0.000 1.049 72 K CA 1.490 57.855 56.287 0.130 0.000 0.936 72 K CB -0.536 32.011 32.500 0.078 0.000 0.722 72 K HN -0.008 nan 8.250 nan 0.000 0.446 73 K N -0.129 120.351 120.400 0.133 0.000 2.057 73 K HA -0.192 4.119 4.320 -0.015 0.000 0.206 73 K C 1.988 178.714 176.600 0.209 0.000 1.050 73 K CA 1.179 57.548 56.287 0.137 0.000 0.935 73 K CB -0.226 32.342 32.500 0.113 0.000 0.715 73 K HN 0.258 nan 8.250 nan 0.000 0.439 74 Y N 0.715 121.104 120.300 0.147 0.000 2.263 74 Y HA 0.097 4.637 4.550 -0.017 0.000 0.292 74 Y C 0.509 176.521 175.900 0.187 0.000 1.130 74 Y CA 0.969 59.187 58.100 0.197 0.000 1.179 74 Y CB 0.494 39.169 38.460 0.358 0.000 0.998 74 Y HN -0.060 nan 8.280 nan 0.000 0.532 75 I N 3.425 124.170 120.570 0.291 0.000 2.750 75 I HA 0.235 4.396 4.170 -0.015 0.000 0.279 75 I C -2.555 173.650 176.117 0.147 0.000 1.206 75 I CA -2.021 59.378 61.300 0.164 0.000 1.101 75 I CB 1.023 39.196 38.000 0.287 0.000 1.431 75 I HN -0.095 nan 8.210 nan 0.000 0.551 76 P HA 0.051 nan 4.420 nan 0.000 0.264 76 P C 0.927 178.268 177.300 0.069 0.000 1.193 76 P CA 0.963 64.106 63.100 0.071 0.000 0.763 76 P CB 1.056 32.780 31.700 0.040 0.000 0.810 77 G N 1.341 110.187 108.800 0.077 0.000 2.176 77 G HA2 -0.224 3.727 3.960 -0.015 0.000 0.232 77 G HA3 -0.224 3.727 3.960 -0.015 0.000 0.232 77 G C 0.419 175.381 174.900 0.103 0.000 0.986 77 G CA 0.211 45.355 45.100 0.074 0.000 0.643 77 G HN 0.815 nan 8.290 nan 0.000 0.522 78 T N 0.620 115.258 114.554 0.140 0.000 2.932 78 T HA 0.412 4.753 4.350 -0.015 0.000 0.312 78 T C 1.683 176.482 174.700 0.165 0.000 1.071 78 T CA 1.032 63.245 62.100 0.187 0.000 1.128 78 T CB 0.477 69.508 68.868 0.271 0.000 0.984 78 T HN 0.614 nan 8.240 nan 0.000 0.549 79 K N 3.933 124.438 120.400 0.175 0.000 2.417 79 K HA 0.201 4.512 4.320 -0.015 0.000 0.196 79 K C 0.785 177.474 176.600 0.149 0.000 1.023 79 K CA -0.170 56.201 56.287 0.140 0.000 1.122 79 K CB 0.010 32.582 32.500 0.120 0.000 0.850 79 K HN 0.560 nan 8.250 nan 0.000 0.521 80 M N 2.673 122.389 119.600 0.193 0.000 2.193 80 M HA 0.173 4.644 4.480 -0.015 0.000 0.342 80 M C -1.032 175.372 176.300 0.174 0.000 1.413 80 M CA -0.504 54.912 55.300 0.194 0.000 1.191 80 M CB 0.459 33.226 32.600 0.278 0.000 1.633 80 M HN 0.000 nan 8.290 nan 0.000 0.458 81 I N 7.455 128.111 120.570 0.144 0.000 2.276 81 I HA 0.285 4.446 4.170 -0.015 0.000 0.290 81 I C -1.079 175.156 176.117 0.197 0.000 1.109 81 I CA -0.019 61.358 61.300 0.129 0.000 1.229 81 I CB -1.002 37.048 38.000 0.085 0.000 1.452 81 I HN 0.670 nan 8.210 nan 0.000 0.497 82 F N 3.634 123.580 119.950 -0.006 0.000 2.605 82 F HA 0.573 5.099 4.527 -0.001 0.000 0.320 82 F C 0.816 176.588 175.800 -0.047 0.000 1.159 82 F CA -0.647 57.334 58.000 -0.031 0.000 0.999 82 F CB 1.910 40.886 39.000 -0.039 0.000 1.258 82 F HN 0.348 nan 8.300 nan 0.000 0.464 83 A N 3.846 126.255 122.820 -0.685 0.000 1.972 83 A HA 0.443 4.754 4.320 -0.015 0.000 0.219 83 A C 1.191 178.468 177.584 -0.513 0.000 1.169 83 A CA 1.368 53.102 52.037 -0.505 0.000 0.635 83 A CB -1.160 17.587 19.000 -0.421 0.000 0.810 83 A HN 2.020 nan 8.150 nan 0.000 0.446 84 G N -2.022 106.231 108.800 -0.911 0.000 2.515 84 G HA2 0.140 4.091 3.960 -0.015 0.000 0.686 84 G HA3 0.140 4.091 3.960 -0.015 0.000 0.686 84 G C -0.738 174.035 174.900 -0.213 0.000 1.274 84 G CA -0.427 44.474 45.100 -0.331 0.000 0.874 84 G HN 0.396 nan 8.290 nan 0.000 0.631 85 I N 1.995 122.584 120.570 0.032 0.000 2.291 85 I HA 0.238 4.398 4.170 -0.015 0.000 0.290 85 I C 1.288 177.403 176.117 -0.004 0.000 1.050 85 I CA -0.629 60.700 61.300 0.048 0.000 1.245 85 I CB 1.182 39.246 38.000 0.106 0.000 1.405 85 I HN 0.516 nan 8.210 nan 0.000 0.478 86 K N 4.528 124.910 120.400 -0.030 0.000 2.103 86 K HA -0.001 4.310 4.320 -0.015 0.000 0.204 86 K C 0.515 177.110 176.600 -0.009 0.000 1.052 86 K CA 0.773 57.043 56.287 -0.028 0.000 0.945 86 K CB 0.042 32.518 32.500 -0.041 0.000 0.722 86 K HN 0.445 nan 8.250 nan 0.000 0.443 87 K N 1.828 122.228 120.400 -0.001 0.000 2.339 87 K HA 0.062 4.373 4.320 -0.015 0.000 0.286 87 K C 1.045 177.653 176.600 0.013 0.000 1.050 87 K CA -0.014 56.276 56.287 0.006 0.000 0.956 87 K CB 1.083 33.588 32.500 0.009 0.000 0.990 87 K HN -0.060 nan 8.250 nan 0.000 0.475 88 K N 2.272 122.679 120.400 0.012 0.000 2.057 88 K HA -0.153 4.158 4.320 -0.015 0.000 0.207 88 K C 1.924 178.538 176.600 0.023 0.000 1.049 88 K CA 1.689 57.986 56.287 0.017 0.000 0.931 88 K CB -0.165 32.344 32.500 0.015 0.000 0.714 88 K HN 0.872 nan 8.250 nan 0.000 0.440 89 G N 0.736 109.549 108.800 0.020 0.000 2.418 89 G HA2 -0.291 3.660 3.960 -0.015 0.000 0.217 89 G HA3 -0.291 3.660 3.960 -0.015 0.000 0.217 89 G C 1.323 176.241 174.900 0.029 0.000 1.158 89 G CA 0.841 45.955 45.100 0.023 0.000 0.771 89 G HN 0.455 nan 8.290 nan 0.000 0.545 90 E N -0.016 120.202 120.200 0.029 0.000 2.106 90 E HA -0.087 4.254 4.350 -0.015 0.000 0.192 90 E C 2.528 179.158 176.600 0.050 0.000 0.984 90 E CA 0.491 56.913 56.400 0.037 0.000 0.806 90 E CB -0.072 29.648 29.700 0.034 0.000 0.750 90 E HN 0.383 nan 8.360 nan 0.000 0.458 91 R N 0.133 120.661 120.500 0.047 0.000 2.075 91 R HA -0.168 4.163 4.340 -0.015 0.000 0.232 91 R C 2.419 178.756 176.300 0.062 0.000 1.126 91 R CA 1.652 57.785 56.100 0.054 0.000 0.963 91 R CB -0.035 30.288 30.300 0.039 0.000 0.858 91 R HN 0.049 nan 8.270 nan 0.000 0.435 92 Q N 0.670 120.502 119.800 0.053 0.000 2.079 92 Q HA -0.152 4.179 4.340 -0.015 0.000 0.200 92 Q C 1.149 177.190 176.000 0.067 0.000 0.974 92 Q CA 2.005 57.843 55.803 0.058 0.000 0.840 92 Q CB -0.059 28.705 28.738 0.043 0.000 0.898 92 Q HN 0.292 nan 8.270 nan 0.000 0.430 93 D N -0.413 120.025 120.400 0.063 0.000 2.144 93 D HA -0.140 4.491 4.640 -0.015 0.000 0.199 93 D C 1.733 178.100 176.300 0.111 0.000 0.984 93 D CA 0.789 54.832 54.000 0.071 0.000 0.834 93 D CB -0.239 40.593 40.800 0.053 0.000 0.955 93 D HN 0.258 nan 8.370 nan 0.000 0.465 94 L N 0.573 121.867 121.223 0.119 0.000 2.046 94 L HA -0.121 4.210 4.340 -0.015 0.000 0.208 94 L C 2.151 179.141 176.870 0.200 0.000 1.077 94 L CA 1.281 56.227 54.840 0.177 0.000 0.747 94 L CB -0.443 41.704 42.059 0.147 0.000 0.896 94 L HN -0.131 nan 8.230 nan 0.000 0.432 95 V N 0.162 120.167 119.914 0.151 0.000 2.407 95 V HA -0.293 3.818 4.120 -0.015 0.000 0.248 95 V C 2.818 179.001 176.094 0.149 0.000 1.055 95 V CA 1.573 63.982 62.300 0.181 0.000 1.049 95 V CB -1.372 30.549 31.823 0.163 0.000 0.662 95 V HN 0.620 nan 8.190 nan 0.000 0.455 96 A N -0.680 122.196 122.820 0.095 0.000 1.908 96 A HA -0.288 4.022 4.320 -0.015 0.000 0.218 96 A C 2.178 179.767 177.584 0.008 0.000 1.181 96 A CA 2.236 54.289 52.037 0.027 0.000 0.627 96 A CB -0.785 18.239 19.000 0.041 0.000 0.818 96 A HN 0.665 nan 8.150 nan 0.000 0.445 97 Y N -0.135 120.151 120.300 -0.024 0.000 2.200 97 Y HA -0.127 4.413 4.550 -0.015 0.000 0.290 97 Y C 1.909 177.759 175.900 -0.083 0.000 1.137 97 Y CA 1.524 59.593 58.100 -0.051 0.000 1.163 97 Y CB -0.420 38.025 38.460 -0.025 0.000 0.988 97 Y HN 0.178 nan 8.280 nan 0.000 0.518 98 L N 1.291 122.412 121.223 -0.170 0.000 2.012 98 L HA -0.237 4.094 4.340 -0.015 0.000 0.210 98 L C 2.589 179.323 176.870 -0.227 0.000 1.073 98 L CA 2.094 56.829 54.840 -0.175 0.000 0.748 98 L CB -1.146 41.011 42.059 0.163 0.000 0.891 98 L HN 0.278 nan 8.230 nan 0.000 0.431 99 K N -0.962 119.204 120.400 -0.390 0.000 2.097 99 K HA -0.166 4.145 4.320 -0.015 0.000 0.206 99 K C 2.225 178.477 176.600 -0.582 0.000 1.049 99 K CA 1.578 57.295 56.287 -0.951 0.000 0.933 99 K CB -0.006 31.900 32.500 -0.991 0.000 0.717 99 K HN 0.498 nan 8.250 nan 0.000 0.442 100 S N -0.294 115.154 115.700 -0.420 0.000 2.414 100 S HA 0.009 4.470 4.470 -0.015 0.000 0.227 100 S C 2.012 176.414 174.600 -0.330 0.000 1.022 100 S CA 0.648 58.656 58.200 -0.319 0.000 0.958 100 S CB 0.091 63.167 63.200 -0.208 0.000 0.797 100 S HN 0.338 nan 8.310 nan 0.000 0.493 101 A N 1.518 124.039 122.820 -0.499 0.000 2.178 101 A HA 0.226 4.537 4.320 -0.015 0.000 0.211 101 A C 1.986 179.442 177.584 -0.214 0.000 1.157 101 A CA 1.006 52.787 52.037 -0.427 0.000 0.780 101 A CB -0.661 17.803 19.000 -0.893 0.000 0.828 101 A HN 0.698 nan 8.150 nan 0.000 0.476 102 T N -1.904 112.456 114.554 -0.325 0.000 3.214 102 T HA 0.440 4.781 4.350 -0.015 0.000 0.264 102 T C 0.286 174.355 174.700 -1.051 0.000 1.012 102 T CA 0.456 62.338 62.100 -0.364 0.000 0.901 102 T CB -0.685 68.063 68.868 -0.201 0.000 1.070 102 T HN 0.741 nan 8.240 nan 0.000 0.561 103 S N 0.000 115.120 115.700 -0.966 0.000 2.498 103 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 103 S CA 0.000 57.602 58.200 -0.996 0.000 1.107 103 S CB 0.000 62.850 63.200 -0.583 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517