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 1lfm_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 0.498 120.919 120.400 0.035 0.000 2.380 2 D HA 0.311 4.942 4.640 -0.015 0.000 0.230 2 D C 1.657 177.989 176.300 0.054 0.000 1.154 2 D CA -0.314 53.707 54.000 0.034 0.000 0.859 2 D CB 1.577 42.392 40.800 0.026 0.000 1.045 2 D HN 0.027 nan 8.370 nan 0.000 0.495 3 V N 4.441 124.393 119.914 0.063 0.000 2.332 3 V HA -0.267 3.844 4.120 -0.015 0.000 0.248 3 V C 2.481 178.639 176.094 0.107 0.000 1.055 3 V CA 2.232 64.603 62.300 0.117 0.000 1.038 3 V CB -0.612 31.269 31.823 0.098 0.000 0.651 3 V HN 0.695 nan 8.190 nan 0.000 0.450 4 A N -0.418 122.435 122.820 0.054 0.000 1.902 4 A HA -0.233 4.078 4.320 -0.015 0.000 0.217 4 A C 2.298 179.874 177.584 -0.014 0.000 1.181 4 A CA 1.944 53.991 52.037 0.018 0.000 0.623 4 A CB -0.407 18.602 19.000 0.014 0.000 0.818 4 A HN 0.552 nan 8.150 nan 0.000 0.443 5 K N -0.865 119.536 120.400 0.002 0.000 2.057 5 K HA -0.069 4.242 4.320 -0.015 0.000 0.206 5 K C 2.126 178.716 176.600 -0.018 0.000 1.050 5 K CA 1.000 57.283 56.287 -0.006 0.000 0.935 5 K CB -0.421 32.085 32.500 0.010 0.000 0.715 5 K HN 0.462 nan 8.250 nan 0.000 0.439 6 G N 1.923 110.730 108.800 0.013 0.000 2.432 6 G HA2 -0.294 3.657 3.960 -0.015 0.000 0.219 6 G HA3 -0.294 3.657 3.960 -0.015 0.000 0.219 6 G C 1.432 176.226 174.900 -0.175 0.000 1.135 6 G CA 0.807 45.926 45.100 0.031 0.000 0.767 6 G HN 0.244 nan 8.290 nan 0.000 0.550 7 K N 0.590 120.737 120.400 -0.422 0.000 2.026 7 K HA -0.087 4.224 4.320 -0.015 0.000 0.208 7 K C 2.455 178.832 176.600 -0.372 0.000 1.048 7 K CA 1.370 57.105 56.287 -0.921 0.000 0.929 7 K CB -0.170 31.974 32.500 -0.593 0.000 0.713 7 K HN 0.193 nan 8.250 nan 0.000 0.439 8 K N -0.258 120.033 120.400 -0.180 0.000 2.057 8 K HA -0.099 4.212 4.320 -0.015 0.000 0.207 8 K C 2.150 178.714 176.600 -0.059 0.000 1.049 8 K CA 1.817 58.051 56.287 -0.087 0.000 0.931 8 K CB -0.190 32.279 32.500 -0.052 0.000 0.714 8 K HN 0.220 nan 8.250 nan 0.000 0.440 9 T N 1.269 115.796 114.554 -0.046 0.000 2.746 9 T HA -0.165 4.176 4.350 -0.015 0.000 0.267 9 T C 1.478 176.164 174.700 -0.023 0.000 1.039 9 T CA 1.267 63.359 62.100 -0.014 0.000 1.142 9 T CB -0.340 68.540 68.868 0.019 0.000 0.866 9 T HN 0.206 nan 8.240 nan 0.000 0.444 10 F N 1.697 121.548 119.950 -0.164 0.000 2.102 10 F HA -0.126 4.393 4.527 -0.013 0.000 0.298 10 F C 2.236 177.975 175.800 -0.100 0.000 1.105 10 F CA 0.876 58.799 58.000 -0.128 0.000 1.239 10 F CB -0.527 38.385 39.000 -0.147 0.000 0.991 10 F HN -0.097 nan 8.300 nan 0.000 0.474 11 V N 0.503 120.431 119.914 0.022 0.000 2.343 11 V HA -0.332 3.779 4.120 -0.015 0.000 0.247 11 V C 2.411 178.440 176.094 -0.107 0.000 1.051 11 V CA 2.327 64.614 62.300 -0.021 0.000 1.036 11 V CB -0.813 31.024 31.823 0.024 0.000 0.654 11 V HN 0.496 nan 8.190 nan 0.000 0.451 12 Q N -0.258 119.489 119.800 -0.089 0.000 2.123 12 Q HA -0.163 4.168 4.340 -0.015 0.000 0.199 12 Q C 2.000 177.946 176.000 -0.090 0.000 0.966 12 Q CA 1.451 57.213 55.803 -0.068 0.000 0.845 12 Q CB 0.127 28.846 28.738 -0.032 0.000 0.907 12 Q HN 0.582 nan 8.270 nan 0.000 0.439 13 K N -1.817 118.493 120.400 -0.150 0.000 2.380 13 K HA 0.162 4.473 4.320 -0.015 0.000 0.198 13 K C 1.353 177.715 176.600 -0.397 0.000 1.070 13 K CA 0.214 56.407 56.287 -0.156 0.000 1.040 13 K CB 0.994 33.469 32.500 -0.043 0.000 0.903 13 K HN 0.225 nan 8.250 nan 0.000 0.549 14 C N -0.526 118.438 119.300 -0.560 0.000 2.878 14 C HA 0.300 4.751 4.460 -0.015 0.000 0.490 14 C C 2.522 177.115 174.990 -0.662 0.000 1.339 14 C CA -0.072 58.514 59.018 -0.720 0.000 2.353 14 C CB 0.088 27.161 27.740 -1.111 0.000 3.174 14 C HN 0.412 nan 8.230 nan 0.000 0.569 15 A N 2.334 124.699 122.820 -0.758 0.000 1.986 15 A HA -0.245 4.066 4.320 -0.015 0.000 0.220 15 A C 2.260 179.766 177.584 -0.130 0.000 1.171 15 A CA 2.101 53.942 52.037 -0.326 0.000 0.640 15 A CB -0.581 18.349 19.000 -0.116 0.000 0.811 15 A HN 0.794 nan 8.150 nan 0.000 0.451 16 Q N -0.953 118.759 119.800 -0.147 0.000 2.291 16 Q HA -0.155 4.176 4.340 -0.015 0.000 0.206 16 Q C 1.528 177.468 176.000 -0.099 0.000 0.976 16 Q CA 1.835 57.584 55.803 -0.089 0.000 0.875 16 Q CB -0.786 27.906 28.738 -0.076 0.000 0.927 16 Q HN 0.646 nan 8.270 nan 0.000 0.450 17 C N -0.045 119.159 119.300 -0.161 0.000 3.491 17 C HA 0.390 4.841 4.460 -0.015 0.000 0.298 17 C C 0.184 174.918 174.990 -0.427 0.000 1.424 17 C CA -0.509 58.346 59.018 -0.273 0.000 1.772 17 C CB -0.287 27.240 27.740 -0.355 0.000 2.447 17 C HN 0.426 nan 8.230 nan 0.000 0.670 18 H N 0.236 119.291 119.070 -0.024 0.000 2.996 18 H HA 0.416 4.962 4.556 -0.016 0.000 0.368 18 H C -0.543 174.930 175.328 0.242 0.000 1.185 18 H CA 0.195 56.299 56.048 0.094 0.000 1.160 18 H CB 2.037 31.883 29.762 0.140 0.000 1.820 18 H HN 0.223 nan 8.280 nan 0.000 0.547 19 T N -1.618 113.160 114.554 0.373 0.000 2.950 19 T HA 0.467 4.808 4.350 -0.015 0.000 0.288 19 T C 1.025 175.885 174.700 0.266 0.000 1.035 19 T CA -0.403 61.877 62.100 0.300 0.000 1.028 19 T CB 1.535 70.502 68.868 0.164 0.000 1.109 19 T HN 0.361 nan 8.240 nan 0.000 0.514 20 V N -2.116 117.888 119.914 0.151 0.000 3.572 20 V HA 0.299 4.410 4.120 -0.015 0.000 0.260 20 V C 0.766 176.970 176.094 0.183 0.000 1.324 20 V CA 0.015 62.366 62.300 0.086 0.000 1.068 20 V CB -0.875 30.856 31.823 -0.154 0.000 0.837 20 V HN 1.022 nan 8.190 nan 0.000 0.450 21 E N 2.052 122.296 120.200 0.074 0.000 2.408 21 E HA 0.078 4.419 4.350 -0.015 0.000 0.259 21 E C -0.128 176.283 176.600 -0.314 0.000 1.110 21 E CA -0.545 55.807 56.400 -0.081 0.000 0.929 21 E CB 0.221 29.844 29.700 -0.128 0.000 0.971 21 E HN 0.322 nan 8.360 nan 0.000 0.438 22 N N 0.718 118.809 118.700 -1.016 0.000 2.440 22 N HA 0.063 4.794 4.740 -0.015 0.000 0.265 22 N C 0.713 175.884 175.510 -0.565 0.000 1.239 22 N CA 1.399 53.633 53.050 -1.361 0.000 0.909 22 N CB 0.454 37.863 38.487 -1.798 0.000 1.066 22 N HN 0.826 nan 8.380 nan 0.000 0.474 23 G N 1.715 110.310 108.800 -0.341 0.000 2.176 23 G HA2 -0.199 3.752 3.960 -0.015 0.000 0.253 23 G HA3 -0.199 3.752 3.960 -0.015 0.000 0.253 23 G C 0.560 175.370 174.900 -0.151 0.000 0.979 23 G CA 0.170 45.150 45.100 -0.199 0.000 0.641 23 G HN 0.934 nan 8.290 nan 0.000 0.530 24 G N 0.457 109.176 108.800 -0.135 0.000 2.559 24 G HA2 0.457 4.408 3.960 -0.015 0.000 0.235 24 G HA3 0.457 4.408 3.960 -0.015 0.000 0.235 24 G C 0.479 175.325 174.900 -0.091 0.000 1.266 24 G CA 0.550 45.606 45.100 -0.072 0.000 0.847 24 G HN 1.087 nan 8.290 nan 0.000 0.583 25 K N 0.463 120.828 120.400 -0.057 0.000 2.154 25 K HA 0.255 4.566 4.320 -0.015 0.000 0.264 25 K C -0.666 175.927 176.600 -0.011 0.000 1.008 25 K CA -0.786 55.450 56.287 -0.085 0.000 0.937 25 K CB 0.777 33.262 32.500 -0.025 0.000 1.002 25 K HN 0.453 nan 8.250 nan 0.000 0.469 26 H N 1.849 120.968 119.070 0.081 0.000 2.646 26 H HA 0.202 4.749 4.556 -0.015 0.000 0.325 26 H C -0.108 175.264 175.328 0.073 0.000 1.075 26 H CA -0.241 55.869 56.048 0.103 0.000 1.421 26 H CB 1.219 31.116 29.762 0.224 0.000 1.461 26 H HN 0.582 nan 8.280 nan 0.000 0.525 27 K N 1.437 121.932 120.400 0.158 0.000 2.989 27 K HA 0.219 4.530 4.320 -0.015 0.000 0.260 27 K C 1.674 178.310 176.600 0.060 0.000 0.982 27 K CA -0.624 55.705 56.287 0.070 0.000 1.553 27 K CB 0.133 32.639 32.500 0.010 0.000 3.152 27 K HN 0.086 nan 8.250 nan 0.000 0.970 28 V N 1.244 121.143 119.914 -0.023 0.000 2.332 28 V HA -0.137 3.974 4.120 -0.015 0.000 0.248 28 V C 1.237 177.332 176.094 0.001 0.000 1.055 28 V CA 1.953 64.244 62.300 -0.014 0.000 1.038 28 V CB -0.595 31.190 31.823 -0.063 0.000 0.651 28 V HN 0.703 nan 8.190 nan 0.000 0.450 29 G N -0.215 108.431 108.800 -0.257 0.000 2.601 29 G HA2 0.568 4.519 3.960 -0.015 0.000 0.317 29 G HA3 0.568 4.519 3.960 -0.015 0.000 0.317 29 G C -2.890 171.667 174.900 -0.572 0.000 1.246 29 G CA -1.325 43.476 45.100 -0.499 0.000 1.012 29 G HN 0.180 nan 8.290 nan 0.000 0.494 30 P HA 0.049 nan 4.420 nan 0.000 0.275 30 P C -0.276 177.119 177.300 0.158 0.000 1.228 30 P CA -0.521 62.205 63.100 -0.623 0.000 0.786 30 P CB 1.064 32.178 31.700 -0.976 0.000 0.927 31 N N 2.691 121.664 118.700 0.454 0.000 2.407 31 N HA -0.029 4.702 4.740 -0.015 0.000 0.250 31 N C 0.360 176.029 175.510 0.264 0.000 1.236 31 N CA 0.157 53.401 53.050 0.324 0.000 0.879 31 N CB 0.341 38.961 38.487 0.222 0.000 1.088 31 N HN 0.372 nan 8.380 nan 0.000 0.450 32 L N 2.336 123.687 121.223 0.213 0.000 2.769 32 L HA 0.226 4.557 4.340 -0.015 0.000 0.240 32 L C 0.810 177.776 176.870 0.160 0.000 1.163 32 L CA -0.625 54.287 54.840 0.120 0.000 0.962 32 L CB -0.077 41.980 42.059 -0.003 0.000 1.258 32 L HN 0.517 nan 8.230 nan 0.000 0.513 33 W N 1.930 123.251 121.300 0.035 0.000 2.264 33 W HA 0.148 4.799 4.660 -0.015 0.000 0.331 33 W C 0.990 177.541 176.519 0.054 0.000 1.364 33 W CA 1.330 58.689 57.345 0.022 0.000 1.253 33 W CB 0.765 30.236 29.460 0.018 0.000 1.215 33 W HN 0.359 nan 8.180 nan 0.000 0.561 34 G N 4.145 112.625 108.800 -0.533 0.000 2.148 34 G HA2 -0.391 3.560 3.960 -0.015 0.000 0.254 34 G HA3 -0.391 3.560 3.960 -0.015 0.000 0.254 34 G C 0.468 175.326 174.900 -0.070 0.000 0.981 34 G CA 0.276 45.176 45.100 -0.334 0.000 0.670 34 G HN 0.644 nan 8.290 nan 0.000 0.528 35 L N -0.198 121.011 121.223 -0.024 0.000 2.013 35 L HA 0.287 4.618 4.340 -0.015 0.000 0.212 35 L C 1.568 178.460 176.870 0.037 0.000 1.073 35 L CA 1.581 56.416 54.840 -0.007 0.000 0.753 35 L CB -0.377 41.586 42.059 -0.160 0.000 0.890 35 L HN 0.283 nan 8.230 nan 0.000 0.432 36 F N -0.102 119.798 119.950 -0.083 0.000 2.484 36 F HA 0.391 4.910 4.527 -0.015 0.000 0.360 36 F C 1.633 177.427 175.800 -0.011 0.000 1.101 36 F CA 0.550 58.535 58.000 -0.025 0.000 1.251 36 F CB 0.519 39.472 39.000 -0.080 0.000 1.132 36 F HN 0.222 nan 8.300 nan 0.000 0.570 37 G N 2.114 111.022 108.800 0.181 0.000 2.179 37 G HA2 -0.313 3.638 3.960 -0.015 0.000 0.260 37 G HA3 -0.313 3.638 3.960 -0.015 0.000 0.260 37 G C 0.164 175.096 174.900 0.053 0.000 0.977 37 G CA -0.031 45.126 45.100 0.096 0.000 0.641 37 G HN 0.674 nan 8.290 nan 0.000 0.533 38 R N 0.487 121.028 120.500 0.069 0.000 2.664 38 R HA 0.599 4.930 4.340 -0.015 0.000 0.286 38 R C 0.526 176.814 176.300 -0.021 0.000 0.967 38 R CA -0.845 55.279 56.100 0.039 0.000 0.933 38 R CB 0.737 31.083 30.300 0.077 0.000 1.146 38 R HN 0.165 nan 8.270 nan 0.000 0.468 39 K N 0.847 121.194 120.400 -0.088 0.000 2.230 39 K HA 0.043 4.354 4.320 -0.015 0.000 0.253 39 K C -0.001 176.435 176.600 -0.274 0.000 1.008 39 K CA 0.182 56.339 56.287 -0.216 0.000 0.910 39 K CB 0.539 32.935 32.500 -0.173 0.000 0.994 39 K HN 0.717 nan 8.250 nan 0.000 0.495 40 T N -1.715 112.541 114.554 -0.496 0.000 2.932 40 T HA 0.191 4.532 4.350 -0.015 0.000 0.312 40 T C 0.981 175.482 174.700 -0.332 0.000 1.071 40 T CA 0.030 61.875 62.100 -0.426 0.000 1.128 40 T CB 0.613 69.151 68.868 -0.550 0.000 0.984 40 T HN 0.825 nan 8.240 nan 0.000 0.549 41 G N 2.154 110.671 108.800 -0.471 0.000 2.246 41 G HA2 -0.191 3.760 3.960 -0.015 0.000 0.273 41 G HA3 -0.191 3.760 3.960 -0.015 0.000 0.273 41 G C 0.416 174.887 174.900 -0.716 0.000 1.055 41 G CA 0.226 44.553 45.100 -1.288 0.000 0.851 41 G HN 0.754 nan 8.290 nan 0.000 0.500 42 Q N -1.191 118.484 119.800 -0.208 0.000 2.159 42 Q HA 0.488 4.819 4.340 -0.015 0.000 0.217 42 Q C 1.240 177.383 176.000 0.240 0.000 0.818 42 Q CA 0.541 56.377 55.803 0.055 0.000 1.008 42 Q CB 0.842 29.598 28.738 0.030 0.000 1.148 42 Q HN 1.055 nan 8.270 nan 0.000 0.491 43 A N 1.598 124.676 122.820 0.430 0.000 2.477 43 A HA 0.080 4.391 4.320 -0.015 0.000 0.246 43 A C 0.285 178.109 177.584 0.400 0.000 1.078 43 A CA -0.121 52.161 52.037 0.409 0.000 0.770 43 A CB 0.080 19.327 19.000 0.411 0.000 1.011 43 A HN 0.249 nan 8.150 nan 0.000 0.494 44 E N 1.741 122.141 120.200 0.333 0.000 2.376 44 E HA 0.327 4.668 4.350 -0.015 0.000 0.266 44 E C 1.210 178.028 176.600 0.364 0.000 1.009 44 E CA 0.778 57.349 56.400 0.284 0.000 0.902 44 E CB 0.052 29.877 29.700 0.208 0.000 0.972 44 E HN 1.486 nan 8.360 nan 0.000 0.439 45 G N 3.477 112.437 108.800 0.268 0.000 2.168 45 G HA2 -0.340 3.611 3.960 -0.015 0.000 0.263 45 G HA3 -0.340 3.611 3.960 -0.015 0.000 0.263 45 G C -0.403 174.616 174.900 0.199 0.000 0.977 45 G CA 0.662 45.910 45.100 0.248 0.000 0.659 45 G HN 0.622 nan 8.290 nan 0.000 0.533 46 Y N 1.619 121.874 120.300 -0.075 0.000 2.342 46 Y HA 0.608 5.148 4.550 -0.015 0.000 0.334 46 Y C 0.313 176.038 175.900 -0.291 0.000 1.067 46 Y CA -0.569 57.242 58.100 -0.482 0.000 1.128 46 Y CB 1.698 39.546 38.460 -1.021 0.000 1.200 46 Y HN 0.071 nan 8.280 nan 0.000 0.464 47 S N 6.352 121.432 115.700 -1.033 0.000 2.464 47 S HA 0.270 4.731 4.470 -0.015 0.000 0.313 47 S C -1.095 173.189 174.600 -0.527 0.000 1.078 47 S CA -0.384 57.489 58.200 -0.545 0.000 1.096 47 S CB -0.630 62.328 63.200 -0.403 0.000 1.032 47 S HN 0.523 nan 8.310 nan 0.000 0.498 48 Y N 1.886 122.170 120.300 -0.026 0.000 2.300 48 Y HA 0.271 4.811 4.550 -0.016 0.000 0.328 48 Y C 1.779 177.724 175.900 0.075 0.000 1.270 48 Y CA -0.633 57.565 58.100 0.164 0.000 1.352 48 Y CB 0.418 39.002 38.460 0.206 0.000 1.286 48 Y HN 0.505 nan 8.280 nan 0.000 0.536 49 T N -2.172 112.559 114.554 0.295 0.000 2.802 49 T HA 0.004 4.345 4.350 -0.015 0.000 0.305 49 T C 0.601 175.390 174.700 0.147 0.000 1.053 49 T CA -0.592 61.611 62.100 0.172 0.000 1.058 49 T CB 0.602 69.564 68.868 0.157 0.000 0.988 49 T HN 0.549 nan 8.240 nan 0.000 0.539 50 D N 1.009 121.460 120.400 0.085 0.000 2.178 50 D HA -0.042 4.589 4.640 -0.015 0.000 0.201 50 D C 2.320 178.639 176.300 0.033 0.000 0.980 50 D CA 1.549 55.579 54.000 0.050 0.000 0.842 50 D CB -0.741 40.076 40.800 0.029 0.000 0.948 50 D HN 0.745 nan 8.370 nan 0.000 0.472 51 A N 0.731 123.579 122.820 0.048 0.000 1.877 51 A HA -0.240 4.071 4.320 -0.015 0.000 0.216 51 A C 2.039 179.632 177.584 0.016 0.000 1.186 51 A CA 1.852 53.906 52.037 0.029 0.000 0.620 51 A CB -0.960 18.073 19.000 0.055 0.000 0.822 51 A HN 0.308 nan 8.150 nan 0.000 0.443 52 N N -0.997 117.749 118.700 0.077 0.000 2.244 52 N HA -0.114 4.617 4.740 -0.015 0.000 0.183 52 N C 1.730 177.168 175.510 -0.120 0.000 1.016 52 N CA 1.057 54.135 53.050 0.047 0.000 0.866 52 N CB -0.092 38.543 38.487 0.247 0.000 0.980 52 N HN 0.469 nan 8.380 nan 0.000 0.430 53 K N -0.468 119.879 120.400 -0.087 0.000 2.155 53 K HA 0.072 4.383 4.320 -0.015 0.000 0.203 53 K C 1.429 177.948 176.600 -0.135 0.000 1.052 53 K CA 0.848 57.045 56.287 -0.149 0.000 0.948 53 K CB 0.216 32.684 32.500 -0.052 0.000 0.728 53 K HN 0.066 nan 8.250 nan 0.000 0.448 54 S N 0.782 116.421 115.700 -0.101 0.000 2.524 54 S HA -0.005 4.456 4.470 -0.015 0.000 0.216 54 S C 1.447 175.959 174.600 -0.147 0.000 0.987 54 S CA 0.325 58.461 58.200 -0.106 0.000 0.909 54 S CB 0.205 63.363 63.200 -0.071 0.000 0.781 54 S HN 0.155 nan 8.310 nan 0.000 0.521 55 K N 2.135 122.423 120.400 -0.187 0.000 2.059 55 K HA -0.115 4.196 4.320 -0.015 0.000 0.212 55 K C 1.430 177.866 176.600 -0.273 0.000 1.050 55 K CA 1.873 58.005 56.287 -0.259 0.000 0.927 55 K CB -0.833 31.461 32.500 -0.344 0.000 0.714 55 K HN 0.369 nan 8.250 nan 0.000 0.447 56 G N -0.579 108.052 108.800 -0.282 0.000 2.176 56 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.253 56 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.253 56 G C 0.241 174.984 174.900 -0.261 0.000 0.979 56 G CA 0.415 45.371 45.100 -0.239 0.000 0.641 56 G HN 0.556 nan 8.290 nan 0.000 0.530 57 I N -1.210 119.146 120.570 -0.358 0.000 2.934 57 I HA 0.783 4.944 4.170 -0.015 0.000 0.315 57 I C 0.574 176.440 176.117 -0.418 0.000 0.997 57 I CA -1.553 59.545 61.300 -0.336 0.000 1.184 57 I CB 1.268 39.077 38.000 -0.318 0.000 1.400 57 I HN -0.039 nan 8.210 nan 0.000 0.549 58 V N 3.054 122.798 119.914 -0.283 0.000 2.439 58 V HA 0.189 4.300 4.120 -0.015 0.000 0.282 58 V C -0.558 175.420 176.094 -0.194 0.000 1.039 58 V CA -0.325 61.837 62.300 -0.229 0.000 0.913 58 V CB 0.623 32.390 31.823 -0.094 0.000 0.983 58 V HN 0.702 nan 8.190 nan 0.000 0.460 59 W N 5.915 127.135 121.300 -0.132 0.000 2.303 59 W HA 0.366 5.016 4.660 -0.017 0.000 0.318 59 W C 0.496 176.881 176.519 -0.224 0.000 1.362 59 W CA -0.033 57.178 57.345 -0.224 0.000 1.234 59 W CB 0.497 29.757 29.460 -0.334 0.000 1.248 59 W HN 0.849 nan 8.180 nan 0.000 0.546 60 N N 0.288 119.046 118.700 0.098 0.000 3.364 60 N HA 0.119 4.850 4.740 -0.015 0.000 0.294 60 N C 0.193 175.764 175.510 0.101 0.000 1.562 60 N CA -0.821 52.295 53.050 0.110 0.000 0.862 60 N CB 0.094 38.665 38.487 0.140 0.000 1.691 60 N HN 0.298 nan 8.380 nan 0.000 0.572 61 N N -0.415 118.411 118.700 0.210 0.000 2.069 61 N HA -0.241 4.490 4.740 -0.015 0.000 0.191 61 N C 0.951 176.520 175.510 0.098 0.000 1.031 61 N CA 2.169 55.325 53.050 0.176 0.000 0.852 61 N CB -0.264 38.319 38.487 0.160 0.000 1.018 61 N HN 0.670 nan 8.380 nan 0.000 0.423 62 D N -1.382 119.069 120.400 0.086 0.000 2.092 62 D HA -0.160 4.472 4.640 -0.015 0.000 0.193 62 D C 1.944 178.276 176.300 0.054 0.000 0.994 62 D CA 2.346 56.383 54.000 0.062 0.000 0.828 62 D CB -0.374 40.460 40.800 0.057 0.000 0.963 62 D HN 0.517 nan 8.370 nan 0.000 0.450 63 T N -1.640 112.966 114.554 0.086 0.000 2.857 63 T HA -0.055 4.286 4.350 -0.015 0.000 0.266 63 T C 2.268 177.057 174.700 0.149 0.000 1.048 63 T CA 0.665 62.825 62.100 0.100 0.000 1.139 63 T CB -0.590 68.374 68.868 0.160 0.000 0.874 63 T HN 0.160 nan 8.240 nan 0.000 0.455 64 L N -0.229 121.088 121.223 0.158 0.000 2.093 64 L HA 0.031 4.362 4.340 -0.015 0.000 0.208 64 L C 3.025 179.909 176.870 0.024 0.000 1.085 64 L CA 0.903 55.758 54.840 0.024 0.000 0.755 64 L CB -0.543 41.400 42.059 -0.193 0.000 0.904 64 L HN 0.200 nan 8.230 nan 0.000 0.435 65 M N -0.538 119.075 119.600 0.021 0.000 2.159 65 M HA -0.238 4.233 4.480 -0.015 0.000 0.263 65 M C 2.182 178.472 176.300 -0.017 0.000 1.063 65 M CA 1.665 56.972 55.300 0.013 0.000 1.110 65 M CB -0.883 31.733 32.600 0.026 0.000 1.374 65 M HN 0.329 nan 8.290 nan 0.000 0.411 66 E N -0.559 119.602 120.200 -0.064 0.000 2.046 66 E HA -0.227 4.114 4.350 -0.015 0.000 0.190 66 E C 2.103 178.598 176.600 -0.174 0.000 0.982 66 E CA 0.998 57.321 56.400 -0.129 0.000 0.800 66 E CB -0.291 29.293 29.700 -0.193 0.000 0.756 66 E HN 0.499 nan 8.360 nan 0.000 0.449 67 Y N 1.186 121.218 120.300 -0.448 0.000 2.128 67 Y HA -0.210 4.333 4.550 -0.010 0.000 0.284 67 Y C 1.969 177.846 175.900 -0.037 0.000 1.154 67 Y CA 1.711 59.649 58.100 -0.271 0.000 1.149 67 Y CB -0.095 38.339 38.460 -0.043 0.000 0.976 67 Y HN 0.038 nan 8.280 nan 0.000 0.505 68 L N 0.464 121.620 121.223 -0.112 0.000 2.362 68 L HA -0.165 4.166 4.340 -0.015 0.000 0.219 68 L C 2.424 179.251 176.870 -0.070 0.000 1.134 68 L CA 1.334 56.079 54.840 -0.158 0.000 0.807 68 L CB -0.499 41.536 42.059 -0.040 0.000 0.927 68 L HN 0.400 nan 8.230 nan 0.000 0.447 69 E N 0.423 120.589 120.200 -0.056 0.000 2.152 69 E HA -0.171 4.170 4.350 -0.015 0.000 0.192 69 E C 0.441 177.009 176.600 -0.054 0.000 0.983 69 E CA 0.609 56.988 56.400 -0.035 0.000 0.818 69 E CB 0.404 30.093 29.700 -0.019 0.000 0.758 69 E HN 0.247 nan 8.360 nan 0.000 0.467 70 N N -0.932 117.730 118.700 -0.063 0.000 2.969 70 N HA 0.106 4.837 4.740 -0.015 0.000 0.230 70 N C -2.571 172.922 175.510 -0.027 0.000 1.397 70 N CA -1.124 51.900 53.050 -0.044 0.000 0.762 70 N CB 1.260 39.749 38.487 0.003 0.000 1.495 70 N HN -0.193 nan 8.380 nan 0.000 0.583 71 P HA -0.181 nan 4.420 nan 0.000 0.215 71 P C 1.162 178.565 177.300 0.172 0.000 1.157 71 P CA 1.892 64.900 63.100 -0.154 0.000 0.874 71 P CB 0.283 31.833 31.700 -0.249 0.000 0.790 72 K N 0.236 120.707 120.400 0.119 0.000 2.211 72 K HA -0.137 4.174 4.320 -0.015 0.000 0.203 72 K C 2.105 178.793 176.600 0.147 0.000 1.050 72 K CA 1.313 57.685 56.287 0.141 0.000 0.945 72 K CB -0.468 32.085 32.500 0.088 0.000 0.732 72 K HN 0.024 nan 8.250 nan 0.000 0.451 73 K N 0.141 120.627 120.400 0.143 0.000 2.057 73 K HA -0.188 4.123 4.320 -0.015 0.000 0.206 73 K C 1.929 178.658 176.600 0.216 0.000 1.050 73 K CA 1.087 57.460 56.287 0.144 0.000 0.935 73 K CB -0.203 32.370 32.500 0.122 0.000 0.715 73 K HN 0.226 nan 8.250 nan 0.000 0.439 74 Y N 0.686 121.079 120.300 0.155 0.000 2.286 74 Y HA 0.124 4.664 4.550 -0.016 0.000 0.293 74 Y C 0.470 176.479 175.900 0.182 0.000 1.124 74 Y CA 0.887 59.105 58.100 0.196 0.000 1.178 74 Y CB 0.526 39.196 38.460 0.351 0.000 1.010 74 Y HN -0.072 nan 8.280 nan 0.000 0.536 75 I N 3.508 124.261 120.570 0.304 0.000 2.750 75 I HA 0.242 4.403 4.170 -0.015 0.000 0.279 75 I C -2.546 173.659 176.117 0.147 0.000 1.206 75 I CA -2.048 59.354 61.300 0.170 0.000 1.101 75 I CB 0.936 39.107 38.000 0.285 0.000 1.431 75 I HN -0.101 nan 8.210 nan 0.000 0.551 76 P HA 0.059 nan 4.420 nan 0.000 0.264 76 P C 0.954 178.296 177.300 0.069 0.000 1.193 76 P CA 0.918 64.061 63.100 0.071 0.000 0.763 76 P CB 1.017 32.741 31.700 0.040 0.000 0.810 77 G N 1.310 110.156 108.800 0.077 0.000 2.175 77 G HA2 -0.228 3.723 3.960 -0.015 0.000 0.244 77 G HA3 -0.228 3.723 3.960 -0.015 0.000 0.244 77 G C 0.447 175.410 174.900 0.105 0.000 0.982 77 G CA 0.237 45.382 45.100 0.075 0.000 0.641 77 G HN 0.807 nan 8.290 nan 0.000 0.527 78 T N 0.577 115.216 114.554 0.141 0.000 2.932 78 T HA 0.419 4.760 4.350 -0.015 0.000 0.312 78 T C 1.660 176.458 174.700 0.163 0.000 1.071 78 T CA 1.053 63.265 62.100 0.187 0.000 1.128 78 T CB 0.476 69.503 68.868 0.265 0.000 0.984 78 T HN 0.620 nan 8.240 nan 0.000 0.549 79 K N 3.858 124.364 120.400 0.176 0.000 2.387 79 K HA 0.218 4.529 4.320 -0.015 0.000 0.198 79 K C 0.792 177.482 176.600 0.151 0.000 1.022 79 K CA -0.229 56.142 56.287 0.141 0.000 1.128 79 K CB 0.043 32.618 32.500 0.125 0.000 0.853 79 K HN 0.572 nan 8.250 nan 0.000 0.523 80 M N 2.700 122.417 119.600 0.195 0.000 2.193 80 M HA 0.182 4.653 4.480 -0.015 0.000 0.342 80 M C -1.070 175.336 176.300 0.176 0.000 1.413 80 M CA -0.465 54.951 55.300 0.194 0.000 1.191 80 M CB 0.454 33.216 32.600 0.269 0.000 1.633 80 M HN -0.012 nan 8.290 nan 0.000 0.458 81 I N 7.523 128.182 120.570 0.149 0.000 2.282 81 I HA 0.333 4.494 4.170 -0.015 0.000 0.290 81 I C -1.085 175.150 176.117 0.196 0.000 1.090 81 I CA -0.077 61.301 61.300 0.130 0.000 1.231 81 I CB -0.769 37.283 38.000 0.086 0.000 1.434 81 I HN 0.723 nan 8.210 nan 0.000 0.487 82 F N 4.021 123.967 119.950 -0.006 0.000 2.639 82 F HA 0.549 5.076 4.527 -0.000 0.000 0.320 82 F C 0.607 176.379 175.800 -0.047 0.000 1.128 82 F CA -0.629 57.353 58.000 -0.030 0.000 1.037 82 F CB 1.760 40.737 39.000 -0.037 0.000 1.288 82 F HN 0.347 nan 8.300 nan 0.000 0.463 83 A N 3.712 126.061 122.820 -0.785 0.000 2.015 83 A HA 0.504 4.815 4.320 -0.015 0.000 0.219 83 A C 1.156 178.448 177.584 -0.486 0.000 1.163 83 A CA 1.235 52.955 52.037 -0.528 0.000 0.646 83 A CB -1.092 17.657 19.000 -0.418 0.000 0.806 83 A HN 2.082 nan 8.150 nan 0.000 0.448 84 G N -1.835 106.481 108.800 -0.806 0.000 2.459 84 G HA2 0.167 4.118 3.960 -0.015 0.000 0.685 84 G HA3 0.167 4.118 3.960 -0.015 0.000 0.685 84 G C -0.806 174.008 174.900 -0.143 0.000 1.303 84 G CA -0.490 44.466 45.100 -0.239 0.000 0.907 84 G HN 0.333 nan 8.290 nan 0.000 0.632 85 I N 2.004 122.623 120.570 0.082 0.000 2.291 85 I HA 0.250 4.412 4.170 -0.015 0.000 0.290 85 I C 1.242 177.365 176.117 0.011 0.000 1.050 85 I CA -0.599 60.747 61.300 0.077 0.000 1.245 85 I CB 1.254 39.322 38.000 0.114 0.000 1.405 85 I HN 0.526 nan 8.210 nan 0.000 0.478 86 K N 4.592 124.983 120.400 -0.016 0.000 2.167 86 K HA 0.032 4.343 4.320 -0.015 0.000 0.203 86 K C 0.464 177.062 176.600 -0.003 0.000 1.052 86 K CA 0.594 56.870 56.287 -0.019 0.000 0.956 86 K CB 0.087 32.566 32.500 -0.034 0.000 0.735 86 K HN 0.433 nan 8.250 nan 0.000 0.451 87 K N 1.954 122.357 120.400 0.005 0.000 2.349 87 K HA 0.063 4.374 4.320 -0.015 0.000 0.288 87 K C 1.016 177.626 176.600 0.016 0.000 1.058 87 K CA -0.028 56.264 56.287 0.009 0.000 0.953 87 K CB 1.126 33.633 32.500 0.011 0.000 0.997 87 K HN -0.069 nan 8.250 nan 0.000 0.477 88 K N 2.497 122.905 120.400 0.014 0.000 2.074 88 K HA -0.185 4.126 4.320 -0.015 0.000 0.209 88 K C 1.888 178.502 176.600 0.024 0.000 1.048 88 K CA 1.890 58.188 56.287 0.019 0.000 0.926 88 K CB -0.201 32.308 32.500 0.016 0.000 0.713 88 K HN 0.862 nan 8.250 nan 0.000 0.444 89 G N 0.622 109.435 108.800 0.022 0.000 2.422 89 G HA2 -0.294 3.657 3.960 -0.015 0.000 0.218 89 G HA3 -0.294 3.657 3.960 -0.015 0.000 0.218 89 G C 1.335 176.254 174.900 0.030 0.000 1.146 89 G CA 0.915 46.030 45.100 0.024 0.000 0.769 89 G HN 0.505 nan 8.290 nan 0.000 0.547 90 E N -0.029 120.189 120.200 0.030 0.000 2.106 90 E HA -0.081 4.260 4.350 -0.015 0.000 0.192 90 E C 2.534 179.163 176.600 0.049 0.000 0.984 90 E CA 0.488 56.910 56.400 0.037 0.000 0.806 90 E CB -0.074 29.646 29.700 0.035 0.000 0.750 90 E HN 0.378 nan 8.360 nan 0.000 0.458 91 R N 0.072 120.600 120.500 0.046 0.000 2.075 91 R HA -0.164 4.167 4.340 -0.015 0.000 0.232 91 R C 2.447 178.783 176.300 0.059 0.000 1.126 91 R CA 1.679 57.810 56.100 0.052 0.000 0.963 91 R CB -0.062 30.261 30.300 0.039 0.000 0.858 91 R HN 0.060 nan 8.270 nan 0.000 0.435 92 Q N 0.722 120.553 119.800 0.052 0.000 2.084 92 Q HA -0.164 4.167 4.340 -0.015 0.000 0.202 92 Q C 1.188 177.228 176.000 0.067 0.000 0.978 92 Q CA 2.017 57.854 55.803 0.056 0.000 0.844 92 Q CB -0.108 28.656 28.738 0.043 0.000 0.898 92 Q HN 0.282 nan 8.270 nan 0.000 0.426 93 D N -0.455 119.983 120.400 0.062 0.000 2.117 93 D HA -0.141 4.490 4.640 -0.015 0.000 0.198 93 D C 1.777 178.142 176.300 0.109 0.000 0.982 93 D CA 0.870 54.913 54.000 0.070 0.000 0.828 93 D CB -0.267 40.565 40.800 0.053 0.000 0.967 93 D HN 0.271 nan 8.370 nan 0.000 0.464 94 L N 0.591 121.882 121.223 0.112 0.000 2.046 94 L HA -0.131 4.200 4.340 -0.015 0.000 0.208 94 L C 2.163 179.147 176.870 0.190 0.000 1.077 94 L CA 1.328 56.267 54.840 0.166 0.000 0.747 94 L CB -0.475 41.665 42.059 0.135 0.000 0.896 94 L HN -0.132 nan 8.230 nan 0.000 0.432 95 V N 0.254 120.254 119.914 0.143 0.000 2.407 95 V HA -0.302 3.809 4.120 -0.015 0.000 0.248 95 V C 2.836 179.024 176.094 0.156 0.000 1.055 95 V CA 1.600 64.006 62.300 0.176 0.000 1.049 95 V CB -1.348 30.569 31.823 0.158 0.000 0.662 95 V HN 0.640 nan 8.190 nan 0.000 0.455 96 A N -0.699 122.182 122.820 0.100 0.000 1.908 96 A HA -0.296 4.015 4.320 -0.015 0.000 0.218 96 A C 2.169 179.761 177.584 0.013 0.000 1.181 96 A CA 2.267 54.325 52.037 0.035 0.000 0.627 96 A CB -0.795 18.231 19.000 0.042 0.000 0.818 96 A HN 0.676 nan 8.150 nan 0.000 0.445 97 Y N 0.482 120.770 120.300 -0.020 0.000 2.145 97 Y HA -0.142 4.399 4.550 -0.015 0.000 0.286 97 Y C 1.931 177.781 175.900 -0.084 0.000 1.145 97 Y CA 1.747 59.817 58.100 -0.051 0.000 1.148 97 Y CB -0.395 38.047 38.460 -0.030 0.000 0.981 97 Y HN 0.205 nan 8.280 nan 0.000 0.507 98 L N 0.486 121.615 121.223 -0.157 0.000 2.042 98 L HA -0.266 4.065 4.340 -0.015 0.000 0.210 98 L C 2.676 179.423 176.870 -0.204 0.000 1.076 98 L CA 2.050 56.775 54.840 -0.191 0.000 0.749 98 L CB -0.635 41.504 42.059 0.135 0.000 0.893 98 L HN 0.190 nan 8.230 nan 0.000 0.432 99 K N 0.077 120.290 120.400 -0.312 0.000 2.063 99 K HA -0.208 4.103 4.320 -0.015 0.000 0.208 99 K C 2.358 178.614 176.600 -0.573 0.000 1.048 99 K CA 1.823 57.562 56.287 -0.913 0.000 0.928 99 K CB -0.019 31.925 32.500 -0.927 0.000 0.713 99 K HN 0.383 nan 8.250 nan 0.000 0.442 100 S N -0.243 115.210 115.700 -0.413 0.000 2.387 100 S HA -0.022 4.439 4.470 -0.015 0.000 0.226 100 S C 2.004 176.408 174.600 -0.326 0.000 1.026 100 S CA 0.764 58.772 58.200 -0.319 0.000 0.972 100 S CB 0.009 63.080 63.200 -0.215 0.000 0.814 100 S HN 0.343 nan 8.310 nan 0.000 0.477 101 A N 1.359 123.884 122.820 -0.492 0.000 2.218 101 A HA 0.241 4.552 4.320 -0.015 0.000 0.209 101 A C 2.030 179.515 177.584 -0.165 0.000 1.168 101 A CA 0.982 52.777 52.037 -0.403 0.000 0.804 101 A CB -0.654 17.828 19.000 -0.863 0.000 0.834 101 A HN 0.720 nan 8.150 nan 0.000 0.482 102 T N -2.306 112.077 114.554 -0.286 0.000 3.134 102 T HA 0.400 4.741 4.350 -0.015 0.000 0.260 102 T C 0.424 174.469 174.700 -1.092 0.000 1.027 102 T CA 0.531 62.427 62.100 -0.340 0.000 0.913 102 T CB -0.529 68.231 68.868 -0.180 0.000 1.046 102 T HN 0.677 nan 8.240 nan 0.000 0.553 103 S N 0.000 115.151 115.700 -0.915 0.000 2.498 103 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 103 S CA 0.000 57.632 58.200 -0.947 0.000 1.107 103 S CB 0.000 62.861 63.200 -0.565 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517