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 3dgy_1_C DATA FIRST_RESID 5 DATA SEQUENCE LADVcRTKLP SQAQDTLALI AKNGPYPYNR DGVVFENRES RLPKKGNGYY DATA SEQUENCE HEFTVVTPGS XXRGTRRVVT GGYGEQYWSP DHYATFQEID PRc 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.950 176.870 0.133 0.000 1.165 5 L CA 0.000 54.928 54.840 0.146 0.000 0.813 5 L CB 0.000 42.188 42.059 0.214 0.000 0.961 6 A N 0.913 123.810 122.820 0.129 0.000 2.483 6 A HA 0.337 4.657 4.320 0.001 0.000 0.238 6 A C -0.432 177.230 177.584 0.130 0.000 1.070 6 A CA 0.147 52.252 52.037 0.114 0.000 0.770 6 A CB 0.119 19.184 19.000 0.108 0.000 1.008 6 A HN 0.669 nan 8.150 nan 0.000 0.497 7 D N -0.100 120.360 120.400 0.100 0.000 2.229 7 D HA 0.469 5.109 4.640 0.001 0.000 0.249 7 D C -1.091 175.261 176.300 0.086 0.000 1.027 7 D CA 0.145 54.199 54.000 0.089 0.000 0.923 7 D CB 1.880 42.715 40.800 0.059 0.000 1.174 7 D HN 0.276 nan 8.370 nan 0.000 0.443 8 V N 2.608 122.569 119.914 0.078 0.000 2.623 8 V HA 0.205 4.325 4.120 0.001 0.000 0.304 8 V C -0.548 175.550 176.094 0.007 0.000 1.054 8 V CA -0.735 61.596 62.300 0.051 0.000 0.882 8 V CB 1.376 33.246 31.823 0.079 0.000 1.002 8 V HN 0.708 nan 8.190 nan 0.000 0.424 9 c N 6.697 125.290 118.600 -0.011 0.000 2.634 9 c HA 0.194 4.764 4.570 0.001 0.000 0.418 9 c C 2.115 176.170 174.090 -0.058 0.000 1.373 9 c CA -0.120 56.192 56.329 -0.028 0.000 1.756 9 c CB 0.187 42.682 42.510 -0.025 0.000 2.589 9 c HN 1.051 nan 8.230 nan 0.000 0.602 10 R N 1.960 122.426 120.500 -0.058 0.000 2.103 10 R HA -0.155 4.185 4.340 0.001 0.000 0.242 10 R C 2.215 178.456 176.300 -0.099 0.000 1.142 10 R CA 2.648 58.699 56.100 -0.082 0.000 0.960 10 R CB -0.951 29.312 30.300 -0.060 0.000 0.858 10 R HN 0.958 nan 8.270 nan 0.000 0.439 11 T N -1.392 113.118 114.554 -0.073 0.000 3.007 11 T HA 0.001 4.351 4.350 0.001 0.000 0.270 11 T C 1.550 176.200 174.700 -0.082 0.000 1.107 11 T CA 0.782 62.840 62.100 -0.071 0.000 1.118 11 T CB 0.015 68.854 68.868 -0.049 0.000 0.889 11 T HN 0.161 nan 8.240 nan 0.000 0.506 12 K N 0.422 120.767 120.400 -0.091 0.000 2.393 12 K HA 0.314 4.634 4.320 0.001 0.000 0.193 12 K C 0.756 177.264 176.600 -0.154 0.000 1.026 12 K CA -0.102 56.129 56.287 -0.093 0.000 1.064 12 K CB -0.022 32.441 32.500 -0.062 0.000 0.833 12 K HN 0.450 nan 8.250 nan 0.000 0.521 13 L N 2.457 123.541 121.223 -0.233 0.000 2.473 13 L HA 0.074 4.414 4.340 0.001 0.000 0.268 13 L C -2.000 174.675 176.870 -0.324 0.000 1.215 13 L CA -1.796 52.796 54.840 -0.413 0.000 0.823 13 L CB -0.292 41.459 42.059 -0.514 0.000 1.099 13 L HN -0.132 nan 8.230 nan 0.000 0.483 14 P HA -0.029 nan 4.420 nan 0.000 0.268 14 P C 0.427 177.620 177.300 -0.178 0.000 1.208 14 P CA -0.088 62.878 63.100 -0.223 0.000 0.777 14 P CB 0.560 32.144 31.700 -0.192 0.000 0.875 15 S N 1.344 116.985 115.700 -0.098 0.000 2.400 15 S HA -0.268 4.202 4.470 0.001 0.000 0.232 15 S C 1.543 176.114 174.600 -0.048 0.000 1.025 15 S CA 1.316 59.475 58.200 -0.067 0.000 0.993 15 S CB -0.829 62.348 63.200 -0.038 0.000 0.808 15 S HN 0.386 nan 8.310 nan 0.000 0.478 16 Q N 1.619 121.401 119.800 -0.030 0.000 2.172 16 Q HA 0.320 4.660 4.340 0.001 0.000 0.200 16 Q C 2.507 178.518 176.000 0.017 0.000 0.964 16 Q CA 1.379 57.191 55.803 0.016 0.000 0.855 16 Q CB -0.781 27.989 28.738 0.053 0.000 0.918 16 Q HN 0.727 nan 8.270 nan 0.000 0.444 17 A N 0.697 123.480 122.820 -0.061 0.000 1.902 17 A HA -0.264 4.057 4.320 0.001 0.000 0.217 17 A C 2.007 179.548 177.584 -0.073 0.000 1.181 17 A CA 1.500 53.484 52.037 -0.089 0.000 0.623 17 A CB -0.482 18.227 19.000 -0.486 0.000 0.818 17 A HN 0.367 nan 8.150 nan 0.000 0.443 18 Q N -0.440 119.293 119.800 -0.111 0.000 2.096 18 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 18 Q C 1.537 177.516 176.000 -0.036 0.000 0.982 18 Q CA 1.495 57.251 55.803 -0.079 0.000 0.850 18 Q CB -0.306 28.380 28.738 -0.088 0.000 0.901 18 Q HN 0.599 nan 8.270 nan 0.000 0.422 19 D N -0.102 120.288 120.400 -0.016 0.000 2.123 19 D HA -0.126 4.514 4.640 0.001 0.000 0.196 19 D C 1.833 178.148 176.300 0.023 0.000 0.992 19 D CA 1.474 55.478 54.000 0.006 0.000 0.833 19 D CB -0.296 40.520 40.800 0.025 0.000 0.954 19 D HN 0.199 nan 8.370 nan 0.000 0.455 20 T N 1.059 115.643 114.554 0.049 0.000 2.821 20 T HA -0.029 4.321 4.350 0.001 0.000 0.267 20 T C 2.226 176.928 174.700 0.003 0.000 1.046 20 T CA 0.409 62.552 62.100 0.072 0.000 1.139 20 T CB -0.180 68.773 68.868 0.142 0.000 0.871 20 T HN 0.128 nan 8.240 nan 0.000 0.454 21 L N 0.841 122.057 121.223 -0.011 0.000 2.042 21 L HA -0.109 4.231 4.340 0.001 0.000 0.210 21 L C 3.058 179.899 176.870 -0.048 0.000 1.076 21 L CA 1.274 56.090 54.840 -0.040 0.000 0.749 21 L CB -0.730 41.309 42.059 -0.033 0.000 0.893 21 L HN 0.241 nan 8.230 nan 0.000 0.432 22 A N -0.044 122.755 122.820 -0.035 0.000 1.902 22 A HA -0.169 4.151 4.320 0.001 0.000 0.217 22 A C 2.313 179.871 177.584 -0.043 0.000 1.181 22 A CA 1.304 53.319 52.037 -0.037 0.000 0.623 22 A CB -0.653 18.329 19.000 -0.031 0.000 0.818 22 A HN 0.333 nan 8.150 nan 0.000 0.443 23 L N -0.513 120.692 121.223 -0.030 0.000 2.012 23 L HA -0.206 4.134 4.340 0.001 0.000 0.210 23 L C 2.524 179.375 176.870 -0.033 0.000 1.073 23 L CA 1.684 56.503 54.840 -0.036 0.000 0.748 23 L CB -0.444 41.637 42.059 0.036 0.000 0.891 23 L HN 0.426 nan 8.230 nan 0.000 0.431 24 I N -0.255 120.296 120.570 -0.032 0.000 2.208 24 I HA -0.313 3.858 4.170 0.001 0.000 0.245 24 I C 2.689 178.773 176.117 -0.054 0.000 1.097 24 I CA 1.294 62.538 61.300 -0.093 0.000 1.363 24 I CB -0.445 37.342 38.000 -0.355 0.000 1.051 24 I HN 0.237 nan 8.210 nan 0.000 0.413 25 A N 1.256 124.040 122.820 -0.060 0.000 2.015 25 A HA -0.192 4.128 4.320 0.001 0.000 0.219 25 A C 2.100 179.657 177.584 -0.046 0.000 1.163 25 A CA 1.646 53.655 52.037 -0.047 0.000 0.646 25 A CB -0.456 18.519 19.000 -0.042 0.000 0.806 25 A HN 0.593 nan 8.150 nan 0.000 0.448 26 K N -1.240 119.122 120.400 -0.063 0.000 2.397 26 K HA 0.136 4.456 4.320 0.001 0.000 0.202 26 K C -0.282 176.256 176.600 -0.103 0.000 1.022 26 K CA 0.021 56.263 56.287 -0.075 0.000 1.141 26 K CB -0.090 32.362 32.500 -0.080 0.000 0.857 26 K HN 0.217 nan 8.250 nan 0.000 0.514 27 N N 1.374 120.020 118.700 -0.090 0.000 2.758 27 N HA -0.171 4.569 4.740 0.001 0.000 0.248 27 N C 0.443 175.734 175.510 -0.365 0.000 1.076 27 N CA 1.219 54.215 53.050 -0.091 0.000 0.696 27 N CB -1.432 37.036 38.487 -0.031 0.000 0.979 27 N HN 0.806 nan 8.380 nan 0.000 0.550 28 G N -0.326 108.051 108.800 -0.704 0.000 2.542 28 G HA2 -0.269 3.691 3.960 0.001 0.000 0.235 28 G HA3 -0.269 3.691 3.960 0.001 0.000 0.235 28 G C -2.717 171.910 174.900 -0.455 0.000 1.286 28 G CA -0.171 44.294 45.100 -1.058 0.000 0.904 28 G HN 0.277 nan 8.290 nan 0.000 0.577 29 P HA 0.423 nan 4.420 nan 0.000 0.271 29 P C -0.907 176.174 177.300 -0.364 0.000 1.218 29 P CA 0.112 63.002 63.100 -0.350 0.000 0.780 29 P CB 0.182 31.788 31.700 -0.158 0.000 0.901 30 Y N 2.815 123.125 120.300 0.017 0.000 2.320 30 Y HA 0.229 4.779 4.550 0.000 0.000 0.334 30 Y C -0.469 175.392 175.900 -0.066 0.000 1.055 30 Y CA -1.560 56.555 58.100 0.026 0.000 1.143 30 Y CB 0.747 39.301 38.460 0.156 0.000 1.193 30 Y HN 0.396 nan 8.280 nan 0.000 0.477 31 P HA -0.055 nan 4.420 nan 0.000 0.226 31 P C -0.768 176.301 177.300 -0.385 0.000 1.161 31 P CA 0.975 63.855 63.100 -0.367 0.000 0.804 31 P CB 0.505 31.768 31.700 -0.729 0.000 0.829 32 Y N 0.189 120.579 120.300 0.150 0.000 2.387 32 Y HA 0.271 4.821 4.550 0.000 0.000 0.336 32 Y C 1.051 177.007 175.900 0.093 0.000 1.067 32 Y CA -2.007 56.157 58.100 0.106 0.000 1.114 32 Y CB 0.195 38.714 38.460 0.097 0.000 1.208 32 Y HN -0.127 nan 8.280 nan 0.000 0.458 33 N N 2.968 121.812 118.700 0.239 0.000 2.292 33 N HA -0.110 4.630 4.740 0.001 0.000 0.258 33 N C 0.170 175.756 175.510 0.126 0.000 1.261 33 N CA 0.537 53.675 53.050 0.146 0.000 0.845 33 N CB 0.231 38.788 38.487 0.117 0.000 1.064 33 N HN 0.794 nan 8.380 nan 0.000 0.471 34 R N 0.255 120.804 120.500 0.082 0.000 3.989 34 R HA -0.167 4.174 4.340 0.001 0.000 0.377 34 R C -0.925 175.363 176.300 -0.021 0.000 1.158 34 R CA 0.740 56.863 56.100 0.038 0.000 1.035 34 R CB -1.524 28.805 30.300 0.049 0.000 1.557 34 R HN 0.680 nan 8.270 nan 0.000 0.551 35 D N 0.615 121.020 120.400 0.009 0.000 2.487 35 D HA 0.220 4.860 4.640 0.001 0.000 0.243 35 D C 1.468 177.539 176.300 -0.382 0.000 1.154 35 D CA 2.055 55.965 54.000 -0.149 0.000 0.876 35 D CB 0.674 41.534 40.800 0.099 0.000 1.161 35 D HN 0.405 nan 8.370 nan 0.000 0.478 36 G N 1.044 109.261 108.800 -0.972 0.000 2.175 36 G HA2 -0.243 3.717 3.960 0.001 0.000 0.244 36 G HA3 -0.243 3.717 3.960 0.001 0.000 0.244 36 G C 0.517 175.296 174.900 -0.200 0.000 0.982 36 G CA 0.298 44.965 45.100 -0.721 0.000 0.641 36 G HN 0.705 nan 8.290 nan 0.000 0.527 37 V N -0.875 118.936 119.914 -0.171 0.000 3.185 37 V HA 0.757 4.877 4.120 0.001 0.000 0.305 37 V C 1.515 177.596 176.094 -0.021 0.000 1.090 37 V CA -0.396 61.890 62.300 -0.022 0.000 1.107 37 V CB 1.540 33.343 31.823 -0.034 0.000 1.061 37 V HN 1.591 nan 8.190 nan 0.000 0.480 38 V N 3.817 123.681 119.914 -0.085 0.000 2.637 38 V HA 0.377 4.498 4.120 0.001 0.000 0.296 38 V C -0.222 175.816 176.094 -0.093 0.000 1.046 38 V CA -0.336 61.810 62.300 -0.257 0.000 1.066 38 V CB 0.422 32.062 31.823 -0.304 0.000 0.968 38 V HN 0.887 nan 8.190 nan 0.000 0.483 39 F N 6.048 125.881 119.950 -0.195 0.000 2.404 39 F HA 0.452 4.980 4.527 0.001 0.000 0.358 39 F C 1.236 176.958 175.800 -0.130 0.000 1.120 39 F CA -0.246 57.640 58.000 -0.190 0.000 1.144 39 F CB 1.137 40.031 39.000 -0.176 0.000 1.133 39 F HN 0.719 nan 8.300 nan 0.000 0.495 40 E N 3.198 123.007 120.200 -0.653 0.000 2.204 40 E HA -0.233 4.117 4.350 0.001 0.000 0.194 40 E C 0.880 177.147 176.600 -0.555 0.000 0.989 40 E CA 0.887 57.003 56.400 -0.474 0.000 0.824 40 E CB -0.256 29.228 29.700 -0.359 0.000 0.756 40 E HN 0.827 nan 8.360 nan 0.000 0.477 41 N N 0.561 118.570 118.700 -1.153 0.000 2.725 41 N HA -0.219 4.521 4.740 0.001 0.000 0.249 41 N C 0.509 175.813 175.510 -0.343 0.000 1.103 41 N CA 0.560 53.188 53.050 -0.704 0.000 0.707 41 N CB -0.685 37.652 38.487 -0.250 0.000 1.043 41 N HN 0.116 nan 8.380 nan 0.000 0.553 42 R N 0.163 120.454 120.500 -0.348 0.000 2.189 42 R HA -0.044 4.296 4.340 0.001 0.000 0.223 42 R C 0.849 177.072 176.300 -0.129 0.000 1.092 42 R CA 1.162 57.145 56.100 -0.195 0.000 0.989 42 R CB -0.030 30.163 30.300 -0.179 0.000 0.876 42 R HN 0.617 nan 8.270 nan 0.000 0.457 43 E N 0.361 120.489 120.200 -0.120 0.000 2.502 43 E HA 0.029 4.379 4.350 0.001 0.000 0.194 43 E C -0.094 176.493 176.600 -0.022 0.000 1.062 43 E CA -0.041 56.330 56.400 -0.047 0.000 0.867 43 E CB 0.201 29.897 29.700 -0.006 0.000 0.888 43 E HN 0.029 nan 8.360 nan 0.000 0.510 44 S N 0.329 116.001 115.700 -0.046 0.000 3.614 44 S HA -0.241 4.229 4.470 0.001 0.000 0.360 44 S C 0.884 175.479 174.600 -0.007 0.000 1.023 44 S CA 0.620 58.801 58.200 -0.033 0.000 1.114 44 S CB -1.040 62.144 63.200 -0.026 0.000 0.907 44 S HN 0.406 nan 8.310 nan 0.000 0.470 45 R N -0.535 119.981 120.500 0.026 0.000 2.210 45 R HA 0.269 4.610 4.340 0.001 0.000 0.203 45 R C 0.759 177.017 176.300 -0.070 0.000 1.010 45 R CA 0.559 56.702 56.100 0.073 0.000 1.008 45 R CB 0.150 30.615 30.300 0.275 0.000 0.923 45 R HN 0.416 nan 8.270 nan 0.000 0.469 46 L N 1.292 122.359 121.223 -0.259 0.000 2.334 46 L HA 0.420 4.760 4.340 0.001 0.000 0.270 46 L C -2.227 174.537 176.870 -0.177 0.000 1.018 46 L CA -2.655 51.900 54.840 -0.476 0.000 0.811 46 L CB 1.006 42.419 42.059 -1.076 0.000 1.271 46 L HN -0.297 nan 8.230 nan 0.000 0.443 47 P HA -0.068 nan 4.420 nan 0.000 0.263 47 P C -0.856 176.497 177.300 0.089 0.000 1.175 47 P CA 0.013 63.145 63.100 0.054 0.000 0.761 47 P CB 0.328 32.100 31.700 0.119 0.000 0.794 48 K N 4.108 124.525 120.400 0.027 0.000 2.447 48 K HA 0.108 4.428 4.320 0.001 0.000 0.281 48 K C 0.202 176.770 176.600 -0.053 0.000 1.031 48 K CA 0.709 57.001 56.287 0.009 0.000 1.019 48 K CB 0.104 32.595 32.500 -0.015 0.000 0.918 48 K HN 0.235 nan 8.250 nan 0.000 0.476 49 K N 1.720 122.076 120.400 -0.073 0.000 2.399 49 K HA 0.452 4.772 4.320 0.001 0.000 0.260 49 K C -0.127 176.384 176.600 -0.149 0.000 1.049 49 K CA -0.897 55.223 56.287 -0.278 0.000 0.890 49 K CB 1.063 33.087 32.500 -0.794 0.000 1.430 49 K HN 0.715 nan 8.250 nan 0.000 0.459 50 G N 0.384 109.091 108.800 -0.155 0.000 2.594 50 G HA2 0.035 3.995 3.960 0.001 0.000 0.243 50 G HA3 0.035 3.995 3.960 0.001 0.000 0.243 50 G C -0.025 174.876 174.900 0.002 0.000 1.229 50 G CA -0.351 44.724 45.100 -0.043 0.000 0.843 50 G HN 0.520 nan 8.290 nan 0.000 0.578 51 N N -0.040 118.660 118.700 0.000 0.000 2.356 51 N HA 0.181 4.921 4.740 0.001 0.000 0.252 51 N C 1.347 176.861 175.510 0.006 0.000 1.241 51 N CA 1.079 54.127 53.050 -0.004 0.000 0.861 51 N CB 0.299 38.777 38.487 -0.016 0.000 1.075 51 N HN 0.960 nan 8.380 nan 0.000 0.461 52 G N 1.507 110.293 108.800 -0.022 0.000 2.168 52 G HA2 -0.342 3.619 3.960 0.001 0.000 0.257 52 G HA3 -0.342 3.619 3.960 0.001 0.000 0.257 52 G C 0.374 175.225 174.900 -0.081 0.000 0.997 52 G CA 0.517 45.564 45.100 -0.088 0.000 0.708 52 G HN 0.784 nan 8.290 nan 0.000 0.520 53 Y N -0.093 120.107 120.300 -0.166 0.000 2.263 53 Y HA 0.314 4.864 4.550 0.001 0.000 0.292 53 Y C 1.315 177.070 175.900 -0.242 0.000 1.130 53 Y CA 1.116 59.068 58.100 -0.246 0.000 1.179 53 Y CB 0.085 38.281 38.460 -0.441 0.000 0.998 53 Y HN 0.380 nan 8.280 nan 0.000 0.532 54 Y N 0.422 120.769 120.300 0.079 0.000 2.387 54 Y HA 0.400 4.950 4.550 0.000 0.000 0.330 54 Y C -0.104 175.715 175.900 -0.135 0.000 1.133 54 Y CA -0.837 57.319 58.100 0.094 0.000 1.152 54 Y CB 0.879 39.503 38.460 0.274 0.000 1.215 54 Y HN -0.077 nan 8.280 nan 0.000 0.466 55 H N 1.252 120.478 119.070 0.260 0.000 2.768 55 H HA 0.281 4.838 4.556 0.000 0.000 0.371 55 H C -1.057 174.286 175.328 0.023 0.000 1.151 55 H CA -0.999 55.099 56.048 0.083 0.000 1.165 55 H CB 2.515 32.281 29.762 0.007 0.000 1.722 55 H HN 0.736 nan 8.280 nan 0.000 0.543 56 E N 2.028 122.154 120.200 -0.123 0.000 2.244 56 E HA 0.564 4.915 4.350 0.001 0.000 0.266 56 E C -1.495 174.787 176.600 -0.530 0.000 0.914 56 E CA -0.763 55.600 56.400 -0.061 0.000 0.794 56 E CB 2.110 31.903 29.700 0.154 0.000 1.210 56 E HN 0.245 nan 8.360 nan 0.000 0.414 57 F N -0.006 120.040 119.950 0.160 0.000 2.591 57 F HA 0.287 4.815 4.527 0.001 0.000 0.309 57 F C -0.068 175.819 175.800 0.145 0.000 1.098 57 F CA -0.857 57.208 58.000 0.108 0.000 0.937 57 F CB 2.600 41.633 39.000 0.055 0.000 1.250 57 F HN 0.289 nan 8.300 nan 0.000 0.447 58 T N 2.583 117.328 114.554 0.319 0.000 2.869 58 T HA 0.473 4.823 4.350 0.001 0.000 0.295 58 T C -0.388 174.461 174.700 0.248 0.000 0.987 58 T CA -0.348 61.872 62.100 0.199 0.000 1.109 58 T CB 0.994 69.913 68.868 0.086 0.000 0.932 58 T HN 0.272 nan 8.240 nan 0.000 0.518 59 V N 4.409 124.417 119.914 0.156 0.000 2.398 59 V HA 0.254 4.374 4.120 0.001 0.000 0.286 59 V C 0.352 176.498 176.094 0.088 0.000 1.026 59 V CA -0.864 61.549 62.300 0.190 0.000 0.868 59 V CB 1.755 33.759 31.823 0.301 0.000 0.982 59 V HN 0.711 nan 8.190 nan 0.000 0.443 60 V N 4.474 124.451 119.914 0.105 0.000 2.599 60 V HA 0.081 4.201 4.120 0.001 0.000 0.300 60 V C 0.724 176.835 176.094 0.028 0.000 1.034 60 V CA 0.511 62.831 62.300 0.034 0.000 1.115 60 V CB 0.975 32.861 31.823 0.104 0.000 0.934 60 V HN 0.985 nan 8.190 nan 0.000 0.485 61 T N 7.828 122.371 114.554 -0.019 0.000 2.788 61 T HA 0.363 4.713 4.350 0.001 0.000 0.296 61 T C -2.395 172.299 174.700 -0.009 0.000 1.009 61 T CA -0.969 61.128 62.100 -0.006 0.000 0.949 61 T CB 1.354 70.202 68.868 -0.033 0.000 0.946 61 T HN 0.552 nan 8.240 nan 0.000 0.453 62 P HA 0.317 nan 4.420 nan 0.000 0.271 62 P C -0.076 177.224 177.300 -0.000 0.000 1.220 62 P CA -0.264 62.840 63.100 0.007 0.000 0.768 62 P CB 0.782 32.491 31.700 0.014 0.000 0.848 63 G N 1.960 110.758 108.800 -0.003 0.000 3.302 63 G HA2 0.346 4.306 3.960 0.001 0.000 0.338 63 G HA3 0.346 4.306 3.960 0.001 0.000 0.338 63 G C 0.072 174.964 174.900 -0.013 0.000 1.405 63 G CA -0.220 44.879 45.100 -0.003 0.000 1.090 63 G HN 0.393 nan 8.290 nan 0.000 0.482 68 G N -0.424 108.256 108.800 -0.200 0.000 2.575 68 G HA2 -0.405 3.556 3.960 0.001 0.000 0.267 68 G HA3 -0.405 3.556 3.960 0.001 0.000 0.267 68 G C 0.528 175.221 174.900 -0.346 0.000 1.264 68 G CA 1.014 45.986 45.100 -0.212 0.000 0.935 68 G HN 0.743 nan 8.290 nan 0.000 0.568 69 T N -2.652 111.700 114.554 -0.337 0.000 2.975 69 T HA 0.388 4.738 4.350 0.001 0.000 0.261 69 T C 0.953 175.375 174.700 -0.462 0.000 0.984 69 T CA 0.596 62.404 62.100 -0.487 0.000 0.911 69 T CB 0.326 69.000 68.868 -0.323 0.000 1.127 69 T HN 0.697 nan 8.240 nan 0.000 0.514 70 R N 1.802 122.113 120.500 -0.315 0.000 2.389 70 R HA 0.588 4.928 4.340 0.001 0.000 0.295 70 R C -0.222 175.931 176.300 -0.245 0.000 1.075 70 R CA -0.250 55.670 56.100 -0.300 0.000 1.005 70 R CB 0.461 30.771 30.300 0.017 0.000 0.987 70 R HN 0.134 nan 8.270 nan 0.000 0.452 71 R N 1.586 121.890 120.500 -0.326 0.000 2.740 71 R HA 0.462 4.802 4.340 0.001 0.000 0.273 71 R C -1.284 175.086 176.300 0.117 0.000 0.998 71 R CA -0.982 55.048 56.100 -0.116 0.000 0.900 71 R CB 2.045 32.125 30.300 -0.367 0.000 1.223 71 R HN 0.286 nan 8.270 nan 0.000 0.466 72 V N 1.726 121.824 119.914 0.307 0.000 2.555 72 V HA 0.528 4.648 4.120 0.001 0.000 0.302 72 V C -0.346 176.006 176.094 0.429 0.000 1.038 72 V CA -0.815 61.725 62.300 0.399 0.000 0.887 72 V CB 2.348 34.391 31.823 0.367 0.000 0.991 72 V HN 0.412 nan 8.190 nan 0.000 0.434 73 V N 3.500 123.649 119.914 0.391 0.000 2.540 73 V HA 0.621 4.741 4.120 0.001 0.000 0.302 73 V C 0.221 176.559 176.094 0.407 0.000 1.035 73 V CA -0.440 62.037 62.300 0.295 0.000 0.873 73 V CB 2.262 34.006 31.823 -0.131 0.000 0.992 73 V HN 1.039 nan 8.190 nan 0.000 0.428 74 T N 1.511 116.333 114.554 0.447 0.000 2.945 74 T HA 0.845 5.195 4.350 0.001 0.000 0.286 74 T C 0.121 175.063 174.700 0.405 0.000 1.025 74 T CA -0.344 61.984 62.100 0.380 0.000 1.039 74 T CB 1.951 71.003 68.868 0.306 0.000 1.068 74 T HN 0.927 nan 8.240 nan 0.000 0.497 75 G N -0.655 108.298 108.800 0.255 0.000 2.568 75 G HA2 0.555 4.515 3.960 0.001 0.000 0.313 75 G HA3 0.555 4.515 3.960 0.001 0.000 0.313 75 G C 0.823 175.500 174.900 -0.373 0.000 1.227 75 G CA -0.607 44.465 45.100 -0.048 0.000 0.979 75 G HN 1.026 nan 8.290 nan 0.000 0.486 76 G N -1.456 106.678 108.800 -1.110 0.000 2.598 76 G HA2 -0.035 3.925 3.960 0.001 0.000 0.215 76 G HA3 -0.035 3.925 3.960 0.001 0.000 0.215 76 G C 0.543 175.069 174.900 -0.622 0.000 1.131 76 G CA 0.567 45.158 45.100 -0.849 0.000 0.785 76 G HN 0.471 nan 8.290 nan 0.000 0.539 77 Y N -0.495 119.736 120.300 -0.114 0.000 2.636 77 Y HA 0.398 4.949 4.550 0.001 0.000 0.260 77 Y C 1.722 177.619 175.900 -0.005 0.000 1.177 77 Y CA -0.223 57.873 58.100 -0.007 0.000 1.209 77 Y CB 0.785 39.282 38.460 0.062 0.000 1.166 77 Y HN 0.193 nan 8.280 nan 0.000 0.531 78 G N 0.104 108.941 108.800 0.061 0.000 2.144 78 G HA2 -0.246 3.714 3.960 0.001 0.000 0.218 78 G HA3 -0.246 3.714 3.960 0.001 0.000 0.218 78 G C -0.187 174.740 174.900 0.045 0.000 0.988 78 G CA -0.475 44.651 45.100 0.043 0.000 0.659 78 G HN 0.313 nan 8.290 nan 0.000 0.522 79 E N 0.483 120.729 120.200 0.077 0.000 2.398 79 E HA 0.509 4.860 4.350 0.001 0.000 0.263 79 E C 0.538 177.109 176.600 -0.048 0.000 1.046 79 E CA 0.576 56.975 56.400 -0.002 0.000 0.908 79 E CB 0.419 30.177 29.700 0.096 0.000 0.963 79 E HN 0.601 nan 8.360 nan 0.000 0.431 80 Q N 1.423 121.093 119.800 -0.217 0.000 2.323 80 Q HA 0.500 4.840 4.340 0.001 0.000 0.271 80 Q C -1.372 174.466 176.000 -0.270 0.000 1.048 80 Q CA -0.637 55.105 55.803 -0.101 0.000 0.792 80 Q CB 1.675 30.402 28.738 -0.019 0.000 1.280 80 Q HN 0.475 nan 8.270 nan 0.000 0.441 81 Y N 0.686 121.094 120.300 0.180 0.000 2.462 81 Y HA 0.440 4.990 4.550 0.001 0.000 0.346 81 Y C -0.951 175.176 175.900 0.379 0.000 0.976 81 Y CA -0.823 57.414 58.100 0.230 0.000 1.044 81 Y CB 1.769 40.270 38.460 0.068 0.000 1.230 81 Y HN 0.625 nan 8.280 nan 0.000 0.455 82 W N 3.253 124.754 121.300 0.336 0.000 2.520 82 W HA 0.635 5.295 4.660 0.001 0.000 0.323 82 W C -1.281 175.348 176.519 0.184 0.000 1.062 82 W CA -0.783 56.691 57.345 0.215 0.000 1.215 82 W CB 2.033 31.562 29.460 0.115 0.000 1.340 82 W HN 0.467 nan 8.180 nan 0.000 0.516 83 S N 7.327 122.625 115.700 -0.670 0.000 2.756 83 S HA 0.352 4.823 4.470 0.001 0.000 0.303 83 S C -1.625 172.132 174.600 -1.404 0.000 1.135 83 S CA -1.469 56.130 58.200 -1.002 0.000 1.066 83 S CB 1.893 64.543 63.200 -0.918 0.000 1.008 83 S HN 0.454 nan 8.310 nan 0.000 0.482 84 P HA 0.171 nan 4.420 nan 0.000 0.245 84 P C -0.252 176.747 177.300 -0.501 0.000 1.206 84 P CA 0.506 63.066 63.100 -0.900 0.000 0.781 84 P CB -0.131 31.323 31.700 -0.410 0.000 0.994 85 D N -2.759 117.350 120.400 -0.484 0.000 2.837 85 D HA 0.081 4.721 4.640 0.001 0.000 0.340 85 D C 0.061 176.213 176.300 -0.246 0.000 1.451 85 D CA -0.884 52.936 54.000 -0.300 0.000 0.798 85 D CB -1.249 39.416 40.800 -0.224 0.000 1.169 85 D HN -0.106 nan 8.370 nan 0.000 0.449 86 H N 0.656 119.413 119.070 -0.523 0.000 2.933 86 H HA -0.241 4.315 4.556 0.001 0.000 0.301 86 H C -0.556 174.463 175.328 -0.515 0.000 1.280 86 H CA 0.479 56.181 56.048 -0.578 0.000 1.155 86 H CB -2.043 27.550 29.762 -0.281 0.000 1.379 86 H HN 0.371 nan 8.280 nan 0.000 0.419 87 Y N -4.424 115.717 120.300 -0.266 0.000 4.841 87 Y HA -0.326 4.224 4.550 0.001 0.000 0.242 87 Y C 1.881 177.525 175.900 -0.427 0.000 1.002 87 Y CA 1.490 59.304 58.100 -0.477 0.000 2.011 87 Y CB -2.052 36.454 38.460 0.076 0.000 1.554 87 Y HN 0.458 nan 8.280 nan 0.000 0.618 88 A N -0.035 122.632 122.820 -0.254 0.000 1.898 88 A HA 0.134 4.455 4.320 0.001 0.000 0.216 88 A C 1.473 178.935 177.584 -0.203 0.000 1.181 88 A CA 2.008 53.947 52.037 -0.164 0.000 0.620 88 A CB -0.299 18.619 19.000 -0.137 0.000 0.819 88 A HN 0.776 nan 8.150 nan 0.000 0.442 89 T N -4.295 110.044 114.554 -0.357 0.000 2.906 89 T HA 0.683 5.034 4.350 0.001 0.000 0.295 89 T C -0.897 173.501 174.700 -0.502 0.000 1.061 89 T CA -0.706 61.231 62.100 -0.271 0.000 1.000 89 T CB 1.459 70.237 68.868 -0.151 0.000 1.103 89 T HN 0.084 nan 8.240 nan 0.000 0.486 90 F N 0.425 120.358 119.950 -0.029 0.000 2.551 90 F HA 0.581 5.109 4.527 0.000 0.000 0.316 90 F C 0.131 175.990 175.800 0.099 0.000 1.089 90 F CA -0.905 57.099 58.000 0.007 0.000 0.915 90 F CB 2.699 41.691 39.000 -0.013 0.000 1.186 90 F HN 0.547 nan 8.300 nan 0.000 0.456 91 Q N 1.275 121.308 119.800 0.388 0.000 2.353 91 Q HA 0.326 4.667 4.340 0.001 0.000 0.268 91 Q C -1.132 175.105 176.000 0.395 0.000 1.045 91 Q CA -0.999 55.016 55.803 0.353 0.000 0.811 91 Q CB 2.839 31.779 28.738 0.337 0.000 1.305 91 Q HN 0.554 nan 8.270 nan 0.000 0.447 92 E N 2.697 123.072 120.200 0.293 0.000 2.259 92 E HA 0.194 4.544 4.350 0.001 0.000 0.281 92 E C -0.908 175.724 176.600 0.053 0.000 1.037 92 E CA -0.324 56.153 56.400 0.128 0.000 0.854 92 E CB 0.646 30.396 29.700 0.083 0.000 1.051 92 E HN 0.479 nan 8.360 nan 0.000 0.409 93 I N 4.134 124.693 120.570 -0.019 0.000 2.396 93 I HA 0.025 4.196 4.170 0.001 0.000 0.289 93 I C 0.117 176.213 176.117 -0.035 0.000 1.056 93 I CA -0.154 61.145 61.300 -0.001 0.000 1.365 93 I CB 0.691 38.693 38.000 0.003 0.000 1.407 93 I HN 0.522 nan 8.210 nan 0.000 0.509 94 D N 9.857 130.248 120.400 -0.015 0.000 2.380 94 D HA 0.185 4.825 4.640 0.001 0.000 0.230 94 D C -1.595 174.691 176.300 -0.023 0.000 1.154 94 D CA -2.356 51.634 54.000 -0.016 0.000 0.859 94 D CB 1.360 42.158 40.800 -0.003 0.000 1.045 94 D HN 0.231 nan 8.370 nan 0.000 0.495 95 P HA 0.009 nan 4.420 nan 0.000 0.241 95 P C 0.705 177.993 177.300 -0.021 0.000 1.191 95 P CA 0.316 63.401 63.100 -0.026 0.000 0.771 95 P CB 0.349 32.035 31.700 -0.024 0.000 0.929 96 R N -0.503 119.987 120.500 -0.016 0.000 2.276 96 R HA 0.088 4.428 4.340 0.001 0.000 0.203 96 R C 1.161 177.453 176.300 -0.014 0.000 1.017 96 R CA 0.458 56.550 56.100 -0.013 0.000 1.010 96 R CB -0.564 29.732 30.300 -0.008 0.000 0.900 96 R HN 0.362 nan 8.270 nan 0.000 0.469 97 c N 0.000 118.590 118.600 -0.017 0.000 2.653 97 c HA 0.000 4.570 4.570 0.001 0.000 0.325 97 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 97 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568