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 1g31_1_F DATA FIRST_RESID 5 DATA SEQUENCE QQLPIRAVGE YVILVSEPAQ AGDEEVTESG LIIGKRVQGE VPELCVVHSV DATA SEQUENCE GPDVPEGFCE VGDLTSLPVG QIRNVPHPFV ALGLKQPKEI KQKFVTCHYK DATA SEQUENCE AIPCLYK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.033 176.000 0.055 0.000 1.003 5 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 5 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 6 Q N 0.935 120.742 119.800 0.013 0.000 2.205 6 Q HA 0.699 5.041 4.340 0.003 0.000 0.249 6 Q C -0.697 175.418 176.000 0.190 0.000 0.948 6 Q CA -0.137 55.678 55.803 0.020 0.000 0.895 6 Q CB 2.301 30.990 28.738 -0.081 0.000 1.249 6 Q HN 0.283 nan 8.270 nan 0.000 0.458 7 L N 1.158 122.526 121.223 0.243 0.000 2.397 7 L HA 0.424 4.766 4.340 0.003 0.000 0.251 7 L C -2.250 174.617 176.870 -0.005 0.000 1.064 7 L CA -1.819 53.059 54.840 0.064 0.000 0.859 7 L CB 2.619 44.600 42.059 -0.130 0.000 1.468 7 L HN 0.459 nan 8.230 nan 0.000 0.411 8 P HA 0.206 nan 4.420 nan 0.000 0.249 8 P C -0.962 176.246 177.300 -0.153 0.000 1.737 8 P CA 0.542 63.601 63.100 -0.068 0.000 1.128 8 P CB 0.019 31.698 31.700 -0.035 0.000 1.942 9 I N 2.889 123.377 120.570 -0.135 0.000 2.667 9 I HA 0.378 4.549 4.170 0.003 0.000 0.288 9 I C -1.377 174.709 176.117 -0.052 0.000 1.267 9 I CA -0.962 60.223 61.300 -0.192 0.000 1.055 9 I CB 1.958 39.678 38.000 -0.467 0.000 1.294 9 I HN 0.100 nan 8.210 nan 0.000 0.429 10 R N 6.081 126.559 120.500 -0.038 0.000 2.750 10 R HA 0.902 5.244 4.340 0.003 0.000 0.281 10 R C -1.033 175.274 176.300 0.013 0.000 0.972 10 R CA -0.830 55.283 56.100 0.020 0.000 0.912 10 R CB 1.727 32.036 30.300 0.015 0.000 1.187 10 R HN 0.504 nan 8.270 nan 0.000 0.464 11 A N 1.945 124.796 122.820 0.052 0.000 2.327 11 A HA 0.578 4.900 4.320 0.003 0.000 0.283 11 A C 0.273 177.892 177.584 0.058 0.000 1.127 11 A CA -0.577 51.498 52.037 0.064 0.000 0.810 11 A CB 0.680 19.744 19.000 0.106 0.000 1.066 11 A HN 0.703 nan 8.150 nan 0.000 0.492 12 V N 0.085 120.045 119.914 0.076 0.000 3.019 12 V HA 0.950 5.071 4.120 0.003 0.000 0.317 12 V C 0.915 177.100 176.094 0.152 0.000 1.094 12 V CA 0.023 62.370 62.300 0.078 0.000 1.000 12 V CB 0.519 32.369 31.823 0.045 0.000 1.060 12 V HN 2.591 nan 8.190 nan 0.000 0.443 13 G N 1.772 110.633 108.800 0.102 0.000 2.634 13 G HA2 -0.291 3.671 3.960 0.003 0.000 0.309 13 G HA3 -0.291 3.671 3.960 0.003 0.000 0.309 13 G C 0.322 175.236 174.900 0.023 0.000 1.265 13 G CA 0.869 46.027 45.100 0.096 0.000 0.998 13 G HN 1.081 nan 8.290 nan 0.000 0.551 14 E N 0.147 120.320 120.200 -0.044 0.000 2.403 14 E HA 0.308 4.660 4.350 0.003 0.000 0.188 14 E C -0.025 176.332 176.600 -0.406 0.000 1.056 14 E CA -0.229 56.034 56.400 -0.227 0.000 0.892 14 E CB 0.153 29.737 29.700 -0.193 0.000 1.049 14 E HN 0.411 nan 8.360 nan 0.000 0.465 15 Y N -0.088 120.161 120.300 -0.084 0.000 2.334 15 Y HA 0.325 4.877 4.550 0.002 0.000 0.325 15 Y C 0.385 176.272 175.900 -0.022 0.000 1.308 15 Y CA -0.694 57.376 58.100 -0.049 0.000 1.389 15 Y CB 0.952 39.414 38.460 0.003 0.000 1.328 15 Y HN -0.296 nan 8.280 nan 0.000 0.532 16 V N 2.836 122.874 119.914 0.207 0.000 2.808 16 V HA 0.362 4.483 4.120 0.003 0.000 0.308 16 V C -0.707 175.492 176.094 0.174 0.000 1.099 16 V CA -1.001 61.395 62.300 0.160 0.000 0.920 16 V CB 2.018 33.931 31.823 0.150 0.000 1.014 16 V HN 0.519 nan 8.190 nan 0.000 0.425 17 I N 5.436 126.106 120.570 0.166 0.000 2.354 17 I HA 0.472 4.643 4.170 0.003 0.000 0.292 17 I C -0.790 175.434 176.117 0.178 0.000 0.989 17 I CA -0.435 60.964 61.300 0.165 0.000 1.188 17 I CB 1.448 39.542 38.000 0.157 0.000 1.342 17 I HN 0.268 nan 8.210 nan 0.000 0.457 18 L N 6.517 127.815 121.223 0.125 0.000 2.279 18 L HA 0.660 5.002 4.340 0.003 0.000 0.262 18 L C -0.395 176.430 176.870 -0.074 0.000 1.019 18 L CA -1.038 53.843 54.840 0.069 0.000 0.823 18 L CB 2.000 44.096 42.059 0.063 0.000 1.358 18 L HN 0.177 nan 8.230 nan 0.000 0.432 19 V N 0.081 119.907 119.914 -0.148 0.000 2.483 19 V HA 0.334 4.456 4.120 0.003 0.000 0.297 19 V C 0.234 176.228 176.094 -0.167 0.000 1.027 19 V CA -0.559 61.535 62.300 -0.344 0.000 0.855 19 V CB 1.860 33.390 31.823 -0.487 0.000 0.995 19 V HN 0.825 nan 8.190 nan 0.000 0.424 20 S N 3.586 119.201 115.700 -0.141 0.000 2.560 20 S HA 0.186 4.658 4.470 0.003 0.000 0.284 20 S C 0.122 174.684 174.600 -0.063 0.000 1.327 20 S CA -0.338 57.821 58.200 -0.068 0.000 1.055 20 S CB 0.389 63.565 63.200 -0.041 0.000 0.868 20 S HN 0.669 nan 8.310 nan 0.000 0.506 21 E N 2.687 122.864 120.200 -0.038 0.000 2.331 21 E HA 0.171 4.523 4.350 0.003 0.000 0.272 21 E C -1.501 175.083 176.600 -0.027 0.000 1.036 21 E CA -2.187 54.193 56.400 -0.033 0.000 0.864 21 E CB 0.364 30.046 29.700 -0.031 0.000 1.035 21 E HN 0.277 nan 8.360 nan 0.000 0.408 22 P HA -0.171 nan 4.420 nan 0.000 0.215 22 P C -0.299 176.992 177.300 -0.015 0.000 1.163 22 P CA 1.659 64.750 63.100 -0.016 0.000 0.894 22 P CB 0.281 31.972 31.700 -0.014 0.000 0.791 23 A N -0.613 122.195 122.820 -0.020 0.000 2.301 23 A HA 0.515 4.836 4.320 0.003 0.000 0.312 23 A C 0.084 177.655 177.584 -0.022 0.000 1.182 23 A CA -0.201 51.824 52.037 -0.020 0.000 0.826 23 A CB 0.650 19.636 19.000 -0.023 0.000 1.134 23 A HN -0.050 nan 8.150 nan 0.000 0.501 24 Q N -0.147 119.643 119.800 -0.017 0.000 3.019 24 Q HA 0.553 4.895 4.340 0.003 0.000 0.337 24 Q C 1.177 177.170 176.000 -0.011 0.000 0.900 24 Q CA -0.066 55.728 55.803 -0.014 0.000 0.800 24 Q CB 1.167 29.901 28.738 -0.007 0.000 1.437 24 Q HN 0.781 nan 8.270 nan 0.000 0.505 25 A N 0.414 123.230 122.820 -0.006 0.000 1.883 25 A HA -0.137 4.185 4.320 0.003 0.000 0.217 25 A C 1.794 179.377 177.584 -0.002 0.000 1.186 25 A CA 2.599 54.634 52.037 -0.004 0.000 0.624 25 A CB -1.460 17.541 19.000 0.002 0.000 0.822 25 A HN 0.856 nan 8.150 nan 0.000 0.444 26 G N 0.332 109.132 108.800 -0.000 0.000 2.852 26 G HA2 -0.430 3.532 3.960 0.003 0.000 0.225 26 G HA3 -0.430 3.532 3.960 0.003 0.000 0.225 26 G C 0.978 175.878 174.900 -0.001 0.000 1.080 26 G CA 1.605 46.706 45.100 0.000 0.000 0.729 26 G HN 0.559 nan 8.290 nan 0.000 0.636 27 D N 0.763 121.161 120.400 -0.003 0.000 2.116 27 D HA -0.087 4.554 4.640 0.003 0.000 0.193 27 D C 1.392 177.690 176.300 -0.002 0.000 0.998 27 D CA 0.819 54.817 54.000 -0.003 0.000 0.836 27 D CB -0.275 40.521 40.800 -0.006 0.000 0.951 27 D HN 0.463 nan 8.370 nan 0.000 0.449 28 E N 0.965 121.163 120.200 -0.002 0.000 1.842 28 E HA 0.053 4.405 4.350 0.003 0.000 0.278 28 E C 0.112 176.712 176.600 0.000 0.000 1.171 28 E CA 0.008 56.408 56.400 -0.001 0.000 1.127 28 E CB 0.043 29.742 29.700 -0.001 0.000 1.100 28 E HN 0.265 nan 8.360 nan 0.000 0.456 29 E N 0.984 121.185 120.200 0.000 0.000 2.451 29 E HA -0.001 4.350 4.350 0.003 0.000 0.194 29 E C 0.752 177.352 176.600 0.001 0.000 1.027 29 E CA -0.070 56.331 56.400 0.001 0.000 0.914 29 E CB 0.613 30.314 29.700 0.001 0.000 1.054 29 E HN 0.237 nan 8.360 nan 0.000 0.461 30 V N 1.096 121.011 119.914 0.001 0.000 3.488 30 V HA -0.095 4.027 4.120 0.003 0.000 0.273 30 V C 0.919 177.013 176.094 0.001 0.000 1.209 30 V CA 0.868 63.168 62.300 0.001 0.000 1.179 30 V CB -1.330 30.494 31.823 0.000 0.000 0.842 30 V HN 0.178 nan 8.190 nan 0.000 0.515 31 T N 0.460 115.014 114.554 0.001 0.000 2.813 31 T HA 0.145 4.496 4.350 0.003 0.000 0.297 31 T C 0.254 174.955 174.700 0.002 0.000 1.036 31 T CA -0.392 61.709 62.100 0.002 0.000 1.044 31 T CB 0.991 69.861 68.868 0.002 0.000 0.993 31 T HN 0.536 nan 8.240 nan 0.000 0.535 32 E N 1.127 121.329 120.200 0.002 0.000 2.417 32 E HA 0.077 4.428 4.350 0.003 0.000 0.261 32 E C -0.364 176.237 176.600 0.002 0.000 1.000 32 E CA -0.270 56.131 56.400 0.002 0.000 0.919 32 E CB 0.395 30.096 29.700 0.002 0.000 0.955 32 E HN 0.508 nan 8.360 nan 0.000 0.455 33 S N 2.417 118.118 115.700 0.002 0.000 2.585 33 S HA 0.368 4.839 4.470 0.003 0.000 0.273 33 S C 0.845 175.446 174.600 0.002 0.000 1.339 33 S CA 0.135 58.336 58.200 0.002 0.000 1.028 33 S CB 1.280 64.481 63.200 0.002 0.000 0.906 33 S HN 0.871 nan 8.310 nan 0.000 0.528 34 G N 1.019 109.821 108.800 0.002 0.000 2.143 34 G HA2 -0.209 3.753 3.960 0.003 0.000 0.248 34 G HA3 -0.209 3.753 3.960 0.003 0.000 0.248 34 G C -0.157 174.744 174.900 0.003 0.000 0.991 34 G CA -0.204 44.897 45.100 0.002 0.000 0.689 34 G HN 0.541 nan 8.290 nan 0.000 0.522 35 L N 0.324 121.549 121.223 0.003 0.000 2.334 35 L HA 0.565 4.907 4.340 0.003 0.000 0.277 35 L C 0.954 177.826 176.870 0.003 0.000 1.075 35 L CA -0.994 53.848 54.840 0.003 0.000 0.804 35 L CB 1.373 43.434 42.059 0.003 0.000 1.174 35 L HN 0.031 nan 8.230 nan 0.000 0.438 36 I N 3.646 124.218 120.570 0.003 0.000 2.352 36 I HA 0.151 4.323 4.170 0.003 0.000 0.290 36 I C -0.319 175.800 176.117 0.004 0.000 1.036 36 I CA -0.344 60.958 61.300 0.004 0.000 1.336 36 I CB 1.119 39.121 38.000 0.003 0.000 1.407 36 I HN 0.345 nan 8.210 nan 0.000 0.497 37 I N 6.213 126.785 120.570 0.005 0.000 2.331 37 I HA 0.310 4.482 4.170 0.003 0.000 0.292 37 I C 1.018 177.138 176.117 0.005 0.000 0.998 37 I CA 0.125 61.428 61.300 0.005 0.000 1.267 37 I CB 1.146 39.149 38.000 0.006 0.000 1.386 37 I HN 0.535 nan 8.210 nan 0.000 0.476 38 G N 4.821 113.625 108.800 0.005 0.000 2.667 38 G HA2 0.159 4.121 3.960 0.003 0.000 0.250 38 G HA3 0.159 4.121 3.960 0.003 0.000 0.250 38 G C 0.690 175.593 174.900 0.006 0.000 1.212 38 G CA -0.448 44.655 45.100 0.005 0.000 0.874 38 G HN 0.694 nan 8.290 nan 0.000 0.561 39 K N -0.364 120.039 120.400 0.006 0.000 2.155 39 K HA -0.048 4.274 4.320 0.003 0.000 0.203 39 K C 2.501 179.106 176.600 0.008 0.000 1.052 39 K CA 0.769 57.060 56.287 0.007 0.000 0.948 39 K CB 0.038 32.543 32.500 0.007 0.000 0.728 39 K HN 0.490 nan 8.250 nan 0.000 0.448 40 R N 1.283 121.787 120.500 0.007 0.000 2.073 40 R HA -0.125 4.216 4.340 0.003 0.000 0.234 40 R C 2.076 178.381 176.300 0.008 0.000 1.134 40 R CA 1.252 57.357 56.100 0.007 0.000 0.952 40 R CB -0.254 30.049 30.300 0.006 0.000 0.850 40 R HN -0.040 nan 8.270 nan 0.000 0.433 41 V N 1.460 121.378 119.914 0.008 0.000 2.261 41 V HA -0.283 3.838 4.120 0.003 0.000 0.246 41 V C 2.401 178.501 176.094 0.010 0.000 1.047 41 V CA 2.096 64.401 62.300 0.008 0.000 1.015 41 V CB -0.605 31.222 31.823 0.007 0.000 0.642 41 V HN 0.472 nan 8.190 nan 0.000 0.446 42 Q N 0.015 119.821 119.800 0.010 0.000 2.135 42 Q HA -0.168 4.173 4.340 0.003 0.000 0.204 42 Q C 2.293 178.301 176.000 0.014 0.000 0.981 42 Q CA 1.660 57.469 55.803 0.011 0.000 0.856 42 Q CB -0.551 28.194 28.738 0.011 0.000 0.902 42 Q HN 0.730 nan 8.270 nan 0.000 0.425 43 G N 0.536 109.344 108.800 0.013 0.000 2.534 43 G HA2 -0.200 3.762 3.960 0.003 0.000 0.217 43 G HA3 -0.200 3.762 3.960 0.003 0.000 0.217 43 G C 1.205 176.116 174.900 0.017 0.000 1.128 43 G CA 0.310 45.419 45.100 0.016 0.000 0.784 43 G HN 0.167 nan 8.290 nan 0.000 0.542 44 E N 0.418 120.628 120.200 0.016 0.000 2.112 44 E HA 0.008 4.359 4.350 0.003 0.000 0.190 44 E C 1.339 177.951 176.600 0.020 0.000 0.979 44 E CA -0.115 56.296 56.400 0.017 0.000 0.814 44 E CB -0.518 29.191 29.700 0.014 0.000 0.762 44 E HN 0.179 nan 8.360 nan 0.000 0.460 45 V N 4.704 124.629 119.914 0.018 0.000 2.678 45 V HA -0.091 4.031 4.120 0.003 0.000 0.304 45 V C -2.128 173.981 176.094 0.025 0.000 1.086 45 V CA -0.245 62.067 62.300 0.019 0.000 1.246 45 V CB -0.367 31.466 31.823 0.016 0.000 0.861 45 V HN 0.045 nan 8.190 nan 0.000 0.491 46 P HA 0.380 nan 4.420 nan 0.000 0.277 46 P C -0.757 176.562 177.300 0.032 0.000 1.240 46 P CA -0.422 62.700 63.100 0.037 0.000 0.798 46 P CB 0.785 32.512 31.700 0.045 0.000 0.979 47 E N 1.514 121.738 120.200 0.040 0.000 2.218 47 E HA 0.375 4.726 4.350 0.003 0.000 0.263 47 E C -1.311 175.313 176.600 0.040 0.000 0.879 47 E CA -0.435 55.984 56.400 0.032 0.000 0.762 47 E CB 0.420 30.140 29.700 0.033 0.000 1.166 47 E HN 0.263 nan 8.360 nan 0.000 0.415 48 L N 4.477 125.712 121.223 0.021 0.000 2.319 48 L HA 0.476 4.818 4.340 0.003 0.000 0.280 48 L C -0.635 176.246 176.870 0.019 0.000 1.099 48 L CA -0.526 54.325 54.840 0.020 0.000 0.828 48 L CB 0.456 42.498 42.059 -0.029 0.000 1.150 48 L HN 0.659 nan 8.230 nan 0.000 0.442 49 C N 2.375 121.700 119.300 0.042 0.000 3.171 49 C HA 0.721 5.183 4.460 0.003 0.000 0.308 49 C C -0.219 174.795 174.990 0.040 0.000 1.334 49 C CA -0.890 58.143 59.018 0.026 0.000 1.473 49 C CB 1.989 29.751 27.740 0.036 0.000 1.866 49 C HN 0.463 nan 8.230 nan 0.000 0.465 50 V N 1.667 121.593 119.914 0.019 0.000 2.540 50 V HA 0.407 4.529 4.120 0.003 0.000 0.302 50 V C -0.172 175.955 176.094 0.055 0.000 1.035 50 V CA -0.490 61.831 62.300 0.034 0.000 0.873 50 V CB 1.765 33.596 31.823 0.013 0.000 0.992 50 V HN 0.729 nan 8.190 nan 0.000 0.428 51 V N 4.027 123.984 119.914 0.072 0.000 2.540 51 V HA 0.017 4.139 4.120 0.003 0.000 0.297 51 V C 1.017 177.182 176.094 0.119 0.000 1.024 51 V CA 0.631 62.991 62.300 0.101 0.000 1.105 51 V CB 0.208 32.083 31.823 0.087 0.000 0.938 51 V HN 1.074 nan 8.190 nan 0.000 0.482 52 H N 2.716 121.816 119.070 0.050 0.000 2.594 52 H HA 0.337 4.894 4.556 0.003 0.000 0.274 52 H C 0.892 176.266 175.328 0.077 0.000 0.982 52 H CA 0.840 56.928 56.048 0.066 0.000 1.228 52 H CB 0.813 30.637 29.762 0.103 0.000 1.447 52 H HN 0.651 nan 8.280 nan 0.000 0.485 53 S N 0.263 116.117 115.700 0.257 0.000 2.543 53 S HA 0.472 4.943 4.470 0.003 0.000 0.273 53 S C -1.952 172.726 174.600 0.131 0.000 1.152 53 S CA -0.733 57.571 58.200 0.174 0.000 0.910 53 S CB 1.397 64.751 63.200 0.258 0.000 1.105 53 S HN 0.079 nan 8.310 nan 0.000 0.465 54 V N 3.908 123.872 119.914 0.083 0.000 2.384 54 V HA 0.636 4.757 4.120 0.003 0.000 0.287 54 V C 1.251 177.363 176.094 0.031 0.000 1.020 54 V CA -0.331 62.008 62.300 0.064 0.000 0.850 54 V CB 1.134 32.991 31.823 0.056 0.000 0.987 54 V HN 1.060 nan 8.190 nan 0.000 0.436 55 G N 5.741 114.556 108.800 0.025 0.000 2.391 55 G HA2 0.186 4.148 3.960 0.003 0.000 0.234 55 G HA3 0.186 4.148 3.960 0.003 0.000 0.234 55 G C -0.850 174.028 174.900 -0.037 0.000 1.284 55 G CA -0.568 44.539 45.100 0.012 0.000 0.873 55 G HN 0.624 nan 8.290 nan 0.000 0.549 56 P HA -0.056 nan 4.420 nan 0.000 0.226 56 P C 0.333 177.593 177.300 -0.067 0.000 1.146 56 P CA 0.963 64.042 63.100 -0.036 0.000 0.773 56 P CB 0.444 32.135 31.700 -0.015 0.000 0.772 57 D N -0.970 119.376 120.400 -0.089 0.000 2.369 57 D HA 0.058 4.699 4.640 0.003 0.000 0.211 57 D C 0.447 176.583 176.300 -0.273 0.000 1.077 57 D CA 0.023 53.949 54.000 -0.123 0.000 0.842 57 D CB 0.231 40.992 40.800 -0.065 0.000 0.947 57 D HN 0.011 nan 8.370 nan 0.000 0.509 58 V N 4.206 123.901 119.914 -0.365 0.000 2.572 58 V HA 0.105 4.227 4.120 0.003 0.000 0.291 58 V C -1.802 173.990 176.094 -0.504 0.000 1.039 58 V CA -1.257 60.599 62.300 -0.742 0.000 1.055 58 V CB 0.578 32.067 31.823 -0.557 0.000 0.969 58 V HN 0.046 nan 8.190 nan 0.000 0.482 59 P HA -0.035 nan 4.420 nan 0.000 0.263 59 P C -0.032 177.209 177.300 -0.099 0.000 1.175 59 P CA 0.083 63.037 63.100 -0.243 0.000 0.761 59 P CB 0.528 32.122 31.700 -0.176 0.000 0.794 60 E N 2.043 122.211 120.200 -0.054 0.000 2.452 60 E HA 0.134 4.486 4.350 0.003 0.000 0.261 60 E C 1.096 177.707 176.600 0.019 0.000 0.987 60 E CA 0.660 57.050 56.400 -0.016 0.000 0.926 60 E CB -0.495 29.194 29.700 -0.018 0.000 0.934 60 E HN 0.799 nan 8.360 nan 0.000 0.452 61 G N 3.981 112.796 108.800 0.025 0.000 2.143 61 G HA2 -0.330 3.631 3.960 0.003 0.000 0.248 61 G HA3 -0.330 3.631 3.960 0.003 0.000 0.248 61 G C 0.178 175.097 174.900 0.032 0.000 0.991 61 G CA 0.316 45.426 45.100 0.017 0.000 0.689 61 G HN 0.645 nan 8.290 nan 0.000 0.522 62 F N 0.952 120.867 119.950 -0.060 0.000 2.098 62 F HA 0.276 4.804 4.527 0.001 0.000 0.294 62 F C 1.755 177.543 175.800 -0.020 0.000 1.107 62 F CA 1.880 59.854 58.000 -0.044 0.000 1.234 62 F CB -0.015 38.931 39.000 -0.090 0.000 1.002 62 F HN 0.880 nan 8.300 nan 0.000 0.472 63 C N -1.313 117.938 119.300 -0.081 0.000 3.314 63 C HA 0.700 5.161 4.460 0.003 0.000 0.344 63 C C -1.214 173.766 174.990 -0.016 0.000 1.461 63 C CA -1.153 57.783 59.018 -0.137 0.000 1.249 63 C CB 1.334 29.000 27.740 -0.122 0.000 1.632 63 C HN 0.402 nan 8.230 nan 0.000 0.452 64 E N 0.185 120.374 120.200 -0.019 0.000 2.343 64 E HA 0.555 4.906 4.350 0.003 0.000 0.270 64 E C -1.073 175.531 176.600 0.008 0.000 0.895 64 E CA -0.741 55.657 56.400 -0.002 0.000 0.767 64 E CB 2.367 32.057 29.700 -0.016 0.000 1.248 64 E HN 0.595 nan 8.360 nan 0.000 0.440 65 V N 1.562 121.479 119.914 0.005 0.000 2.694 65 V HA 0.164 4.285 4.120 0.003 0.000 0.306 65 V C 1.372 177.463 176.094 -0.006 0.000 1.054 65 V CA 1.950 64.248 62.300 -0.003 0.000 1.161 65 V CB 0.434 32.235 31.823 -0.036 0.000 0.916 65 V HN 1.113 nan 8.190 nan 0.000 0.490 66 G N 3.393 112.194 108.800 0.003 0.000 2.234 66 G HA2 -0.189 3.773 3.960 0.003 0.000 0.235 66 G HA3 -0.189 3.773 3.960 0.003 0.000 0.235 66 G C -0.022 174.888 174.900 0.016 0.000 0.997 66 G CA 0.023 45.125 45.100 0.004 0.000 0.623 66 G HN 0.671 nan 8.290 nan 0.000 0.514 67 D N 0.698 121.109 120.400 0.019 0.000 2.424 67 D HA 0.433 5.075 4.640 0.003 0.000 0.244 67 D C 0.470 176.801 176.300 0.052 0.000 1.134 67 D CA -0.009 54.006 54.000 0.025 0.000 0.881 67 D CB 1.651 42.451 40.800 0.000 0.000 1.191 67 D HN 0.371 nan 8.370 nan 0.000 0.445 68 L N 2.112 123.384 121.223 0.082 0.000 2.325 68 L HA 0.525 4.867 4.340 0.003 0.000 0.279 68 L C 0.087 177.087 176.870 0.217 0.000 1.054 68 L CA 0.311 55.229 54.840 0.129 0.000 0.804 68 L CB 1.770 43.904 42.059 0.126 0.000 1.200 68 L HN 0.356 nan 8.230 nan 0.000 0.436 69 T N 1.976 116.663 114.554 0.221 0.000 2.754 69 T HA 0.599 4.951 4.350 0.003 0.000 0.296 69 T C -1.566 173.293 174.700 0.265 0.000 1.205 69 T CA -0.443 61.796 62.100 0.232 0.000 1.009 69 T CB 1.479 70.407 68.868 0.100 0.000 1.368 69 T HN 0.675 nan 8.240 nan 0.000 0.509 70 S N 0.838 116.677 115.700 0.231 0.000 2.557 70 S HA 0.815 5.286 4.470 0.003 0.000 0.291 70 S C -1.619 173.049 174.600 0.114 0.000 1.116 70 S CA -0.621 57.692 58.200 0.188 0.000 0.992 70 S CB 0.325 63.680 63.200 0.258 0.000 1.028 70 S HN 0.578 nan 8.310 nan 0.000 0.484 71 L N 4.815 126.092 121.223 0.090 0.000 2.401 71 L HA 0.583 4.925 4.340 0.003 0.000 0.266 71 L C -2.525 174.380 176.870 0.058 0.000 0.991 71 L CA -2.489 52.395 54.840 0.073 0.000 0.818 71 L CB 2.662 44.766 42.059 0.076 0.000 1.321 71 L HN 0.447 nan 8.230 nan 0.000 0.413 72 P HA 0.085 nan 4.420 nan 0.000 0.275 72 P C 0.874 178.197 177.300 0.038 0.000 1.227 72 P CA -0.387 62.737 63.100 0.039 0.000 0.781 72 P CB 1.008 32.727 31.700 0.033 0.000 0.906 73 V N 3.185 123.118 119.914 0.033 0.000 2.370 73 V HA -0.242 3.880 4.120 0.003 0.000 0.252 73 V C 2.400 178.512 176.094 0.031 0.000 1.068 73 V CA 2.770 65.089 62.300 0.031 0.000 1.061 73 V CB -1.617 30.221 31.823 0.025 0.000 0.656 73 V HN 0.862 nan 8.190 nan 0.000 0.455 74 G N -1.595 107.222 108.800 0.028 0.000 2.598 74 G HA2 -0.149 3.813 3.960 0.003 0.000 0.215 74 G HA3 -0.149 3.813 3.960 0.003 0.000 0.215 74 G C 1.397 176.316 174.900 0.031 0.000 1.131 74 G CA 0.180 45.295 45.100 0.026 0.000 0.785 74 G HN 0.489 nan 8.290 nan 0.000 0.539 75 Q N -0.167 119.655 119.800 0.037 0.000 2.402 75 Q HA 0.224 4.565 4.340 0.003 0.000 0.206 75 Q C 1.331 177.369 176.000 0.063 0.000 0.919 75 Q CA 0.117 55.947 55.803 0.045 0.000 0.923 75 Q CB 0.519 29.284 28.738 0.044 0.000 1.048 75 Q HN 0.746 nan 8.270 nan 0.000 0.515 76 I N -2.391 118.216 120.570 0.062 0.000 2.750 76 I HA 0.583 4.755 4.170 0.003 0.000 0.308 76 I C -0.360 175.795 176.117 0.062 0.000 1.016 76 I CA -1.250 60.093 61.300 0.073 0.000 1.098 76 I CB 1.987 40.028 38.000 0.069 0.000 1.279 76 I HN -0.252 nan 8.210 nan 0.000 0.454 77 R N 2.748 123.288 120.500 0.066 0.000 2.561 77 R HA 0.398 4.739 4.340 0.003 0.000 0.297 77 R C -1.004 175.322 176.300 0.044 0.000 0.969 77 R CA -0.758 55.371 56.100 0.048 0.000 0.879 77 R CB 1.410 31.736 30.300 0.043 0.000 1.178 77 R HN 0.703 nan 8.270 nan 0.000 0.445 78 N N 1.609 120.332 118.700 0.038 0.000 2.492 78 N HA 0.095 4.836 4.740 0.003 0.000 0.262 78 N C -0.913 174.616 175.510 0.031 0.000 1.202 78 N CA 0.157 53.233 53.050 0.044 0.000 0.926 78 N CB 1.293 39.805 38.487 0.041 0.000 1.078 78 N HN 0.212 nan 8.380 nan 0.000 0.454 79 V N 4.064 124.005 119.914 0.044 0.000 2.495 79 V HA 0.363 4.484 4.120 0.003 0.000 0.298 79 V C -2.028 174.065 176.094 -0.002 0.000 1.031 79 V CA -1.748 60.552 62.300 -0.000 0.000 0.871 79 V CB 1.959 33.772 31.823 -0.017 0.000 0.988 79 V HN 0.576 nan 8.190 nan 0.000 0.432 80 P HA 0.086 nan 4.420 nan 0.000 0.265 80 P C -0.400 176.849 177.300 -0.085 0.000 1.193 80 P CA 0.052 63.142 63.100 -0.017 0.000 0.765 80 P CB 0.122 31.804 31.700 -0.030 0.000 0.823 81 H N 6.117 125.136 119.070 -0.085 0.000 3.001 81 H HA -0.006 4.552 4.556 0.003 0.000 0.334 81 H C -0.976 174.178 175.328 -0.290 0.000 1.034 81 H CA -0.668 55.261 56.048 -0.199 0.000 1.420 81 H CB 0.529 30.270 29.762 -0.034 0.000 1.405 81 H HN 0.372 nan 8.280 nan 0.000 0.593 82 P HA -0.249 nan 4.420 nan 0.000 0.217 82 P C 1.022 178.274 177.300 -0.079 0.000 1.148 82 P CA 1.329 64.144 63.100 -0.475 0.000 0.834 82 P CB 0.042 31.331 31.700 -0.684 0.000 0.783 83 F N -0.129 119.939 119.950 0.197 0.000 2.146 83 F HA -0.111 4.417 4.527 0.001 0.000 0.298 83 F C 2.578 178.429 175.800 0.084 0.000 1.096 83 F CA 0.532 58.633 58.000 0.169 0.000 1.275 83 F CB -1.901 37.226 39.000 0.211 0.000 1.008 83 F HN -0.239 nan 8.300 nan 0.000 0.480 84 V N -0.029 120.054 119.914 0.282 0.000 2.358 84 V HA -0.225 3.896 4.120 0.003 0.000 0.246 84 V C 2.623 178.766 176.094 0.083 0.000 1.047 84 V CA 1.526 63.914 62.300 0.147 0.000 1.035 84 V CB -1.473 30.422 31.823 0.120 0.000 0.658 84 V HN 0.325 nan 8.190 nan 0.000 0.452 85 A N 0.082 122.930 122.820 0.048 0.000 1.902 85 A HA -0.111 4.211 4.320 0.003 0.000 0.217 85 A C 1.980 179.575 177.584 0.019 0.000 1.181 85 A CA 1.586 53.623 52.037 0.001 0.000 0.623 85 A CB -0.548 18.416 19.000 -0.061 0.000 0.818 85 A HN 0.529 nan 8.150 nan 0.000 0.443 86 L N -0.134 121.120 121.223 0.050 0.000 2.660 86 L HA 0.211 4.553 4.340 0.003 0.000 0.238 86 L C 1.257 178.165 176.870 0.063 0.000 1.161 86 L CA 0.206 55.080 54.840 0.057 0.000 0.937 86 L CB -0.778 41.332 42.059 0.085 0.000 1.122 86 L HN 0.535 nan 8.230 nan 0.000 0.435 87 G N 0.877 109.713 108.800 0.061 0.000 2.370 87 G HA2 -0.267 3.695 3.960 0.003 0.000 0.293 87 G HA3 -0.267 3.695 3.960 0.003 0.000 0.293 87 G C 0.370 175.295 174.900 0.042 0.000 0.992 87 G CA 0.474 45.602 45.100 0.046 0.000 1.247 87 G HN 0.453 nan 8.290 nan 0.000 0.505 88 L N -1.557 119.700 121.223 0.057 0.000 2.885 88 L HA 0.345 4.686 4.340 0.003 0.000 0.251 88 L C 1.292 178.163 176.870 0.002 0.000 1.071 88 L CA 0.277 55.127 54.840 0.016 0.000 0.956 88 L CB 0.162 42.218 42.059 -0.004 0.000 1.483 88 L HN 0.203 nan 8.230 nan 0.000 0.525 89 K N 0.800 121.228 120.400 0.046 0.000 2.281 89 K HA 0.567 4.888 4.320 0.003 0.000 0.242 89 K C -1.035 175.592 176.600 0.045 0.000 0.971 89 K CA -0.697 55.609 56.287 0.032 0.000 0.834 89 K CB 1.990 34.520 32.500 0.050 0.000 1.181 89 K HN -0.100 nan 8.250 nan 0.000 0.435 90 Q N 1.705 121.519 119.800 0.024 0.000 2.241 90 Q HA 0.163 4.504 4.340 0.003 0.000 0.254 90 Q C -1.706 174.312 176.000 0.030 0.000 0.917 90 Q CA -2.062 53.756 55.803 0.024 0.000 0.919 90 Q CB 1.153 29.898 28.738 0.011 0.000 1.237 90 Q HN 0.291 nan 8.270 nan 0.000 0.434 91 P HA -0.247 nan 4.420 nan 0.000 0.217 91 P C 0.343 177.659 177.300 0.028 0.000 1.148 91 P CA 1.436 64.562 63.100 0.044 0.000 0.828 91 P CB 0.318 32.045 31.700 0.045 0.000 0.783 92 K N 0.322 120.733 120.400 0.019 0.000 2.103 92 K HA -0.158 4.163 4.320 0.003 0.000 0.207 92 K C 1.808 178.412 176.600 0.006 0.000 1.048 92 K CA 1.628 57.922 56.287 0.012 0.000 0.930 92 K CB -0.280 32.225 32.500 0.009 0.000 0.716 92 K HN 0.429 nan 8.250 nan 0.000 0.444 93 E N 0.720 120.920 120.200 0.000 0.000 2.368 93 E HA 0.061 4.413 4.350 0.003 0.000 0.188 93 E C -0.285 176.304 176.600 -0.017 0.000 1.061 93 E CA -0.050 56.344 56.400 -0.009 0.000 0.933 93 E CB 0.203 29.894 29.700 -0.015 0.000 1.091 93 E HN 0.009 nan 8.360 nan 0.000 0.458 94 I N 1.245 121.805 120.570 -0.017 0.000 2.354 94 I HA 0.254 4.425 4.170 0.003 0.000 0.292 94 I C 1.022 177.132 176.117 -0.012 0.000 0.989 94 I CA -0.357 60.911 61.300 -0.053 0.000 1.188 94 I CB 1.155 39.103 38.000 -0.087 0.000 1.342 94 I HN 0.207 nan 8.210 nan 0.000 0.457 95 K N 4.551 124.947 120.400 -0.005 0.000 2.214 95 K HA 0.134 4.456 4.320 0.003 0.000 0.201 95 K C 0.985 177.608 176.600 0.038 0.000 1.049 95 K CA 0.270 56.568 56.287 0.019 0.000 0.978 95 K CB -0.079 32.432 32.500 0.018 0.000 0.842 95 K HN 0.648 nan 8.250 nan 0.000 0.474 96 Q N 1.032 120.874 119.800 0.070 0.000 2.289 96 Q HA 0.095 4.436 4.340 0.003 0.000 0.273 96 Q C -0.793 175.295 176.000 0.147 0.000 1.029 96 Q CA 0.049 55.903 55.803 0.086 0.000 0.896 96 Q CB 0.628 29.486 28.738 0.200 0.000 1.182 96 Q HN 0.396 nan 8.270 nan 0.000 0.385 97 K N 4.441 124.844 120.400 0.006 0.000 2.293 97 K HA 0.261 4.583 4.320 0.003 0.000 0.267 97 K C -1.447 175.110 176.600 -0.071 0.000 1.010 97 K CA -0.438 55.881 56.287 0.053 0.000 0.875 97 K CB 0.537 33.053 32.500 0.027 0.000 1.106 97 K HN 0.338 nan 8.250 nan 0.000 0.450 98 F N 3.702 123.638 119.950 -0.024 0.000 2.394 98 F HA 0.324 4.853 4.527 0.002 0.000 0.340 98 F C 0.340 176.109 175.800 -0.050 0.000 1.105 98 F CA -0.413 57.534 58.000 -0.088 0.000 1.124 98 F CB 1.635 40.516 39.000 -0.199 0.000 1.145 98 F HN 0.263 nan 8.300 nan 0.000 0.505 99 V N -0.591 119.395 119.914 0.119 0.000 3.130 99 V HA 0.880 5.002 4.120 0.003 0.000 0.310 99 V C -0.761 175.392 176.094 0.097 0.000 1.158 99 V CA -0.578 61.774 62.300 0.088 0.000 1.029 99 V CB 1.644 33.503 31.823 0.060 0.000 1.057 99 V HN 0.745 nan 8.190 nan 0.000 0.436 100 T N 0.477 115.086 114.554 0.091 0.000 2.883 100 T HA 0.841 5.193 4.350 0.003 0.000 0.296 100 T C -0.873 173.926 174.700 0.164 0.000 1.117 100 T CA 0.271 62.444 62.100 0.123 0.000 1.006 100 T CB 1.303 70.215 68.868 0.074 0.000 1.191 100 T HN 2.364 nan 8.240 nan 0.000 0.508 101 C N 1.885 121.330 119.300 0.240 0.000 3.292 101 C HA 0.720 5.181 4.460 0.003 0.000 0.338 101 C C -0.626 174.504 174.990 0.234 0.000 1.323 101 C CA -1.004 58.161 59.018 0.245 0.000 1.232 101 C CB -0.098 27.733 27.740 0.151 0.000 1.517 101 C HN 1.183 nan 8.230 nan 0.000 0.470 102 H N 0.623 119.694 119.070 0.002 0.000 2.707 102 H HA 0.332 4.890 4.556 0.004 0.000 0.359 102 H C 1.053 176.274 175.328 -0.179 0.000 1.113 102 H CA 0.965 56.850 56.048 -0.272 0.000 1.422 102 H CB 0.733 30.275 29.762 -0.365 0.000 1.443 102 H HN 0.795 nan 8.280 nan 0.000 0.591 103 Y N 2.399 122.303 120.300 -0.660 0.000 2.333 103 Y HA -0.097 4.455 4.550 0.004 0.000 0.290 103 Y C 1.494 177.216 175.900 -0.296 0.000 1.144 103 Y CA 1.154 58.951 58.100 -0.506 0.000 1.228 103 Y CB -0.250 37.691 38.460 -0.864 0.000 0.985 103 Y HN 0.472 nan 8.280 nan 0.000 0.542 104 K N 0.674 120.647 120.400 -0.711 0.000 2.515 104 K HA 0.096 4.418 4.320 0.003 0.000 0.196 104 K C 1.950 178.475 176.600 -0.124 0.000 1.038 104 K CA 0.620 56.647 56.287 -0.432 0.000 0.967 104 K CB -0.108 32.143 32.500 -0.416 0.000 0.780 104 K HN 0.528 nan 8.250 nan 0.000 0.483 105 A N 0.896 123.693 122.820 -0.039 0.000 2.218 105 A HA 0.119 4.441 4.320 0.003 0.000 0.209 105 A C 0.795 178.421 177.584 0.070 0.000 1.168 105 A CA -0.006 52.040 52.037 0.015 0.000 0.804 105 A CB -0.004 19.018 19.000 0.037 0.000 0.834 105 A HN 0.107 nan 8.150 nan 0.000 0.482 106 I N 1.531 122.184 120.570 0.138 0.000 2.337 106 I HA 0.169 4.341 4.170 0.003 0.000 0.291 106 I C -1.226 175.013 176.117 0.203 0.000 1.046 106 I CA -1.393 60.036 61.300 0.214 0.000 1.324 106 I CB 1.531 39.760 38.000 0.381 0.000 1.409 106 I HN 0.146 nan 8.210 nan 0.000 0.494 107 P HA 0.098 nan 4.420 nan 0.000 0.236 107 P C -0.011 177.273 177.300 -0.026 0.000 1.174 107 P CA 0.415 63.542 63.100 0.045 0.000 0.840 107 P CB 0.492 32.203 31.700 0.019 0.000 0.947 108 C N -1.484 117.769 119.300 -0.079 0.000 3.318 108 C HA 0.800 5.262 4.460 0.003 0.000 0.322 108 C C -1.547 173.295 174.990 -0.247 0.000 1.398 108 C CA -1.221 57.679 59.018 -0.195 0.000 1.339 108 C CB 0.979 28.550 27.740 -0.282 0.000 1.668 108 C HN 0.023 nan 8.230 nan 0.000 0.462 109 L N 0.534 121.571 121.223 -0.311 0.000 2.408 109 L HA 0.420 4.762 4.340 0.003 0.000 0.268 109 L C -1.353 175.325 176.870 -0.319 0.000 0.986 109 L CA -0.439 54.255 54.840 -0.243 0.000 0.820 109 L CB 1.895 43.854 42.059 -0.167 0.000 1.303 109 L HN 0.765 nan 8.230 nan 0.000 0.411 110 Y N 2.849 123.133 120.300 -0.027 0.000 2.667 110 Y HA 0.305 4.856 4.550 0.002 0.000 0.340 110 Y C 0.375 176.261 175.900 -0.024 0.000 1.303 110 Y CA -0.043 58.045 58.100 -0.021 0.000 1.769 110 Y CB 0.135 38.587 38.460 -0.013 0.000 1.804 110 Y HN 0.421 nan 8.280 nan 0.000 0.451 111 K N 0.000 120.423 120.400 0.038 0.000 2.780 111 K HA 0.000 4.322 4.320 0.003 0.000 0.191 111 K CA 0.000 56.297 56.287 0.016 0.000 0.838 111 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 111 K HN 0.000 nan 8.250 nan 0.000 0.543