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 2ajq_1_I DATA FIRST_RESID 3 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.568 176.600 -0.053 0.000 0.988 3 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 3 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 4 I N 1.939 122.473 120.570 -0.060 0.000 2.722 4 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 4 I C -0.410 175.671 176.117 -0.060 0.000 1.267 4 I CA -1.015 60.240 61.300 -0.075 0.000 1.036 4 I CB 2.174 40.109 38.000 -0.109 0.000 1.281 4 I HN 0.154 nan 8.210 nan 0.000 0.423 5 I N 2.935 123.476 120.570 -0.048 0.000 2.924 5 I HA 0.342 4.512 4.170 -0.000 0.000 0.316 5 I C -0.069 176.055 176.117 0.012 0.000 1.014 5 I CA -0.883 60.417 61.300 -0.001 0.000 1.106 5 I CB 1.196 39.206 38.000 0.017 0.000 1.311 5 I HN 0.506 nan 8.210 nan 0.000 0.502 6 H N 4.438 123.518 119.070 0.017 0.000 2.761 6 H HA 0.391 4.947 4.556 -0.000 0.000 0.284 6 H C -0.316 175.066 175.328 0.089 0.000 1.105 6 H CA -0.335 55.752 56.048 0.064 0.000 1.352 6 H CB 0.392 30.209 29.762 0.092 0.000 1.423 6 H HN 0.358 nan 8.280 nan 0.000 0.464 7 L N 3.231 124.577 121.223 0.205 0.000 2.435 7 L HA 0.058 4.398 4.340 -0.000 0.000 0.258 7 L C 1.087 178.156 176.870 0.331 0.000 1.257 7 L CA 0.492 55.477 54.840 0.241 0.000 0.823 7 L CB 0.236 42.443 42.059 0.247 0.000 1.111 7 L HN 0.682 nan 8.230 nan 0.000 0.543 8 T N -5.015 109.725 114.554 0.310 0.000 2.739 8 T HA 0.197 4.547 4.350 -0.000 0.000 0.303 8 T C 0.094 174.935 174.700 0.235 0.000 1.389 8 T CA -0.829 61.416 62.100 0.241 0.000 1.001 8 T CB 1.389 70.356 68.868 0.166 0.000 1.436 8 T HN 0.448 nan 8.240 nan 0.000 0.500 9 D N 0.847 121.331 120.400 0.139 0.000 2.123 9 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 9 D C 1.863 178.223 176.300 0.100 0.000 0.976 9 D CA 1.739 55.787 54.000 0.079 0.000 0.831 9 D CB -0.100 40.719 40.800 0.033 0.000 0.974 9 D HN 0.806 nan 8.370 nan 0.000 0.469 10 D N 1.610 122.070 120.400 0.101 0.000 2.088 10 D HA -0.155 4.485 4.640 -0.000 0.000 0.191 10 D C 1.775 178.154 176.300 0.131 0.000 0.992 10 D CA 1.672 55.728 54.000 0.094 0.000 0.831 10 D CB -0.528 40.318 40.800 0.076 0.000 0.973 10 D HN 0.218 nan 8.370 nan 0.000 0.447 11 S N 0.026 115.819 115.700 0.156 0.000 2.118 11 S HA 0.105 4.575 4.470 -0.000 0.000 0.160 11 S C 1.072 175.842 174.600 0.283 0.000 1.407 11 S CA 0.254 58.556 58.200 0.169 0.000 2.425 11 S CB -0.747 62.536 63.200 0.140 0.000 0.270 11 S HN 0.454 nan 8.310 nan 0.000 0.349 12 F N 1.208 121.206 119.950 0.080 0.000 2.182 12 F HA -0.345 4.182 4.527 -0.000 0.000 0.318 12 F C 1.164 177.020 175.800 0.093 0.000 0.142 12 F CA 2.552 60.611 58.000 0.097 0.000 0.912 12 F CB -1.410 37.669 39.000 0.132 0.000 4.133 12 F HN 0.965 nan 8.300 nan 0.000 0.138 13 D N -1.710 119.090 120.400 0.666 0.000 4.529 13 D HA -0.310 4.330 4.640 -0.000 0.000 0.151 13 D C 1.203 177.630 176.300 0.211 0.000 0.685 13 D CA 3.332 57.566 54.000 0.389 0.000 1.198 13 D CB -1.765 39.173 40.800 0.230 0.000 0.658 13 D HN 1.165 nan 8.370 nan 0.000 0.542 14 T N -0.602 114.022 114.554 0.118 0.000 3.077 14 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 14 T C 1.094 175.800 174.700 0.009 0.000 1.146 14 T CA 1.748 63.887 62.100 0.066 0.000 1.091 14 T CB -0.257 68.639 68.868 0.047 0.000 0.892 14 T HN 0.273 nan 8.240 nan 0.000 0.533 15 D N 0.325 120.687 120.400 -0.062 0.000 2.349 15 D HA 0.160 4.800 4.640 -0.000 0.000 0.224 15 D C 1.277 177.436 176.300 -0.236 0.000 1.029 15 D CA 0.351 54.233 54.000 -0.197 0.000 0.879 15 D CB 0.768 41.358 40.800 -0.349 0.000 0.906 15 D HN 0.438 nan 8.370 nan 0.000 0.528 16 V N -0.747 119.119 119.914 -0.079 0.000 3.062 16 V HA 0.079 4.199 4.120 -0.000 0.000 0.231 16 V C 0.517 176.739 176.094 0.213 0.000 1.632 16 V CA 0.030 62.362 62.300 0.053 0.000 1.115 16 V CB 1.099 32.982 31.823 0.100 0.000 1.041 16 V HN -0.039 nan 8.190 nan 0.000 0.443 17 L N -0.051 121.302 121.223 0.216 0.000 2.347 17 L HA 0.559 4.898 4.340 -0.000 0.000 0.268 17 L C 1.244 178.184 176.870 0.118 0.000 1.019 17 L CA -0.285 54.669 54.840 0.189 0.000 0.806 17 L CB 1.246 43.434 42.059 0.215 0.000 1.339 17 L HN 0.103 nan 8.230 nan 0.000 0.463 18 K N 0.013 120.466 120.400 0.088 0.000 11.046 18 K HA -0.300 4.020 4.320 -0.000 0.000 0.528 18 K C 0.707 177.338 176.600 0.052 0.000 0.384 18 K CA 1.737 58.061 56.287 0.061 0.000 1.939 18 K CB -1.333 31.204 32.500 0.061 0.000 0.775 18 K HN 0.732 nan 8.250 nan 0.000 1.232 19 A N 1.627 124.478 122.820 0.051 0.000 2.988 19 A HA 0.390 4.710 4.320 -0.000 0.000 0.288 19 A C 0.834 178.445 177.584 0.046 0.000 1.385 19 A CA 1.153 53.214 52.037 0.039 0.000 1.001 19 A CB -0.881 18.135 19.000 0.027 0.000 1.071 19 A HN 0.560 nan 8.150 nan 0.000 0.608 20 D N 0.631 121.073 120.400 0.070 0.000 2.003 20 D HA 0.261 4.901 4.640 -0.000 0.000 0.251 20 D C 1.500 177.845 176.300 0.076 0.000 1.063 20 D CA 1.146 55.207 54.000 0.101 0.000 0.968 20 D CB -1.185 39.704 40.800 0.149 0.000 1.349 20 D HN 1.881 nan 8.370 nan 0.000 0.514 21 G N -1.385 107.464 108.800 0.082 0.000 2.331 21 G HA2 0.318 4.278 3.960 -0.000 0.000 0.254 21 G HA3 0.318 4.278 3.960 -0.000 0.000 0.254 21 G C 0.741 175.673 174.900 0.052 0.000 0.879 21 G CA 1.044 46.180 45.100 0.059 0.000 1.287 21 G HN 2.376 nan 8.290 nan 0.000 0.383 22 A N 0.431 123.292 122.820 0.068 0.000 2.165 22 A HA 0.010 4.329 4.320 -0.000 0.000 0.272 22 A C 0.273 177.862 177.584 0.007 0.000 1.398 22 A CA 1.071 53.129 52.037 0.035 0.000 0.726 22 A CB -1.337 17.674 19.000 0.019 0.000 1.179 22 A HN 1.776 nan 8.150 nan 0.000 0.327 23 I N 1.944 122.513 120.570 -0.001 0.000 2.608 23 I HA 0.787 4.957 4.170 -0.000 0.000 0.295 23 I C -0.012 175.993 176.117 -0.187 0.000 1.049 23 I CA -0.740 60.520 61.300 -0.067 0.000 1.063 23 I CB 1.708 39.703 38.000 -0.009 0.000 1.248 23 I HN 0.501 nan 8.210 nan 0.000 0.424 24 L N 5.715 126.816 121.223 -0.204 0.000 2.341 24 L HA 0.889 5.229 4.340 -0.000 0.000 0.254 24 L C -0.552 176.139 176.870 -0.298 0.000 1.040 24 L CA -0.809 53.876 54.840 -0.258 0.000 0.837 24 L CB 2.086 44.034 42.059 -0.185 0.000 1.425 24 L HN 0.429 nan 8.230 nan 0.000 0.414 25 V N -2.727 116.978 119.914 -0.348 0.000 3.278 25 V HA 0.592 4.712 4.120 -0.000 0.000 0.288 25 V C -1.977 173.835 176.094 -0.471 0.000 1.514 25 V CA -0.796 61.241 62.300 -0.439 0.000 1.051 25 V CB 1.923 33.382 31.823 -0.606 0.000 1.163 25 V HN 0.726 nan 8.190 nan 0.000 0.458 26 D N 0.725 120.855 120.400 -0.450 0.000 2.440 26 D HA 0.575 5.215 4.640 -0.000 0.000 0.239 26 D C -1.196 174.967 176.300 -0.227 0.000 1.084 26 D CA -0.209 53.611 54.000 -0.299 0.000 0.843 26 D CB 0.979 41.658 40.800 -0.202 0.000 1.097 26 D HN 0.461 nan 8.370 nan 0.000 0.531 27 F N 5.086 125.076 119.950 0.066 0.000 2.371 27 F HA 0.391 4.918 4.527 -0.000 0.000 0.363 27 F C 0.221 176.095 175.800 0.123 0.000 1.122 27 F CA -0.869 57.187 58.000 0.093 0.000 1.129 27 F CB 0.595 39.616 39.000 0.034 0.000 1.173 27 F HN 0.349 nan 8.300 nan 0.000 0.489 28 W N 2.678 124.006 121.300 0.047 0.000 3.164 28 W HA 0.912 5.572 4.660 -0.000 0.000 0.325 28 W C -1.826 174.594 176.519 -0.165 0.000 1.228 28 W CA -2.153 55.143 57.345 -0.080 0.000 1.024 28 W CB 1.175 30.576 29.460 -0.098 0.000 1.534 28 W HN 0.533 nan 8.180 nan 0.000 0.614 29 A N 0.756 123.323 122.820 -0.421 0.000 2.488 29 A HA 0.376 4.695 4.320 -0.000 0.000 0.295 29 A C 0.346 177.555 177.584 -0.625 0.000 1.045 29 A CA -0.223 51.251 52.037 -0.938 0.000 0.703 29 A CB 1.791 19.890 19.000 -1.502 0.000 1.271 29 A HN 0.696 nan 8.150 nan 0.000 0.400 30 E N 1.662 121.541 120.200 -0.536 0.000 2.097 30 E HA -0.171 4.178 4.350 -0.000 0.000 0.196 30 E C 1.330 177.936 176.600 0.010 0.000 1.000 30 E CA 2.689 59.075 56.400 -0.024 0.000 0.804 30 E CB -0.036 29.697 29.700 0.055 0.000 0.740 30 E HN 0.801 nan 8.360 nan 0.000 0.454 31 W N -0.598 120.728 121.300 0.042 0.000 3.391 31 W HA 0.250 4.910 4.660 -0.000 0.000 0.275 31 W C -0.174 176.376 176.519 0.052 0.000 1.318 31 W CA -0.585 56.784 57.345 0.040 0.000 1.665 31 W CB -1.442 28.024 29.460 0.010 0.000 1.078 31 W HN 0.048 nan 8.180 nan 0.000 0.732 32 C N 2.381 121.619 119.300 -0.103 0.000 2.303 32 C HA 0.657 5.117 4.460 -0.000 0.000 0.326 32 C C 1.993 177.002 174.990 0.032 0.000 1.285 32 C CA 0.391 59.382 59.018 -0.045 0.000 1.675 32 C CB 0.721 28.306 27.740 -0.258 0.000 2.289 32 C HN 0.481 nan 8.230 nan 0.000 0.512 33 G N 5.519 114.359 108.800 0.066 0.000 2.453 33 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.215 33 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.215 33 G C -0.760 174.157 174.900 0.027 0.000 1.201 33 G CA 1.035 46.166 45.100 0.051 0.000 0.784 33 G HN 0.646 nan 8.290 nan 0.000 0.545 34 P HA -0.052 nan 4.420 nan 0.000 0.216 34 P C 1.934 179.232 177.300 -0.003 0.000 1.150 34 P CA 0.891 63.994 63.100 0.004 0.000 0.843 34 P CB -0.093 31.610 31.700 0.004 0.000 0.787 35 C N -0.524 118.781 119.300 0.007 0.000 2.432 35 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 35 C C 2.462 177.457 174.990 0.008 0.000 1.249 35 C CA 0.989 60.025 59.018 0.030 0.000 1.725 35 C CB -1.289 26.499 27.740 0.081 0.000 2.028 35 C HN 0.290 nan 8.230 nan 0.000 0.477 36 K N 0.738 121.151 120.400 0.021 0.000 2.211 36 K HA -0.157 4.162 4.320 -0.000 0.000 0.203 36 K C 1.957 178.532 176.600 -0.042 0.000 1.050 36 K CA 1.663 57.945 56.287 -0.008 0.000 0.945 36 K CB -0.259 32.259 32.500 0.029 0.000 0.732 36 K HN 0.707 nan 8.250 nan 0.000 0.451 37 M N -0.698 118.885 119.600 -0.030 0.000 2.287 37 M HA 0.026 4.506 4.480 -0.000 0.000 0.266 37 M C 1.845 178.112 176.300 -0.055 0.000 1.079 37 M CA 1.487 56.766 55.300 -0.036 0.000 1.146 37 M CB -0.157 32.430 32.600 -0.021 0.000 1.374 37 M HN -0.043 nan 8.290 nan 0.000 0.435 38 I N 0.979 121.513 120.570 -0.061 0.000 3.444 38 I HA -0.017 4.153 4.170 -0.000 0.000 0.287 38 I C 2.160 178.211 176.117 -0.111 0.000 1.302 38 I CA 0.495 61.749 61.300 -0.076 0.000 1.368 38 I CB -0.047 37.911 38.000 -0.070 0.000 1.048 38 I HN 0.504 nan 8.210 nan 0.000 0.487 39 A N 1.675 124.414 122.820 -0.136 0.000 1.872 39 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 39 A C -0.218 177.275 177.584 -0.151 0.000 1.187 39 A CA 0.991 52.910 52.037 -0.196 0.000 0.614 39 A CB -1.664 17.182 19.000 -0.257 0.000 0.826 39 A HN 0.310 nan 8.150 nan 0.000 0.442 40 P HA -0.105 nan 4.420 nan 0.000 0.217 40 P C 1.228 178.482 177.300 -0.076 0.000 1.150 40 P CA 0.714 63.763 63.100 -0.086 0.000 0.832 40 P CB -0.054 31.607 31.700 -0.065 0.000 0.787 41 I N -1.653 118.873 120.570 -0.073 0.000 2.567 41 I HA -0.122 4.048 4.170 -0.000 0.000 0.257 41 I C 1.634 177.707 176.117 -0.073 0.000 1.184 41 I CA 1.024 62.286 61.300 -0.064 0.000 1.451 41 I CB -1.250 36.715 38.000 -0.060 0.000 1.089 41 I HN -0.009 nan 8.210 nan 0.000 0.441 42 L N 0.032 121.198 121.223 -0.095 0.000 2.777 42 L HA 0.109 4.449 4.340 -0.000 0.000 0.195 42 L C 1.308 178.120 176.870 -0.097 0.000 1.190 42 L CA 0.188 54.964 54.840 -0.106 0.000 0.933 42 L CB 0.081 42.054 42.059 -0.142 0.000 1.758 42 L HN 0.126 nan 8.230 nan 0.000 0.515 43 D N -2.462 117.876 120.400 -0.104 0.000 4.086 43 D HA -0.271 4.369 4.640 -0.000 0.000 0.197 43 D C 1.010 177.271 176.300 -0.066 0.000 1.042 43 D CA 1.502 55.450 54.000 -0.087 0.000 2.327 43 D CB -0.753 40.000 40.800 -0.079 0.000 1.166 43 D HN 0.787 nan 8.370 nan 0.000 0.431 44 E N 1.780 121.947 120.200 -0.055 0.000 2.993 44 E HA 0.030 4.380 4.350 -0.000 0.000 0.408 44 E C 1.324 177.901 176.600 -0.038 0.000 0.684 44 E CA 0.822 57.198 56.400 -0.040 0.000 2.506 44 E CB 0.263 29.943 29.700 -0.033 0.000 1.463 44 E HN 0.352 nan 8.360 nan 0.000 0.530 45 I N 0.550 121.102 120.570 -0.030 0.000 4.672 45 I HA -0.404 3.766 4.170 -0.000 0.000 0.049 45 I C 1.613 177.730 176.117 0.001 0.000 0.624 45 I CA 2.091 63.377 61.300 -0.023 0.000 0.742 45 I CB -2.261 35.710 38.000 -0.047 0.000 0.689 45 I HN 0.643 nan 8.210 nan 0.000 0.160 46 A N 1.593 124.408 122.820 -0.009 0.000 2.626 46 A HA 0.025 4.345 4.320 -0.000 0.000 0.238 46 A C 1.256 178.847 177.584 0.011 0.000 1.641 46 A CA 1.179 53.221 52.037 0.008 0.000 1.449 46 A CB -0.858 18.134 19.000 -0.014 0.000 0.888 46 A HN 0.618 nan 8.150 nan 0.000 0.628 47 D N -0.490 119.922 120.400 0.021 0.000 2.431 47 D HA -0.015 4.624 4.640 -0.000 0.000 0.235 47 D C 1.427 177.735 176.300 0.015 0.000 0.980 47 D CA 0.910 54.917 54.000 0.011 0.000 0.912 47 D CB 0.161 40.965 40.800 0.006 0.000 1.056 47 D HN 0.698 nan 8.370 nan 0.000 0.494 48 E N -0.721 119.503 120.200 0.039 0.000 2.330 48 E HA 0.048 4.398 4.350 -0.000 0.000 0.200 48 E C 0.906 177.499 176.600 -0.011 0.000 0.922 48 E CA -0.020 56.389 56.400 0.014 0.000 0.935 48 E CB 0.338 30.056 29.700 0.029 0.000 0.917 48 E HN 0.121 nan 8.360 nan 0.000 0.491 49 Y N 1.978 122.258 120.300 -0.033 0.000 2.471 49 Y HA 0.086 4.635 4.550 -0.000 0.000 0.286 49 Y C 0.696 176.572 175.900 -0.040 0.000 1.188 49 Y CA 0.094 58.171 58.100 -0.039 0.000 1.286 49 Y CB 0.374 38.808 38.460 -0.043 0.000 1.072 49 Y HN -0.040 nan 8.280 nan 0.000 0.517 50 Q N 0.165 120.002 119.800 0.060 0.000 2.247 50 Q HA 0.257 4.596 4.340 -0.000 0.000 0.288 50 Q C 0.885 176.883 176.000 -0.003 0.000 1.079 50 Q CA 1.241 57.059 55.803 0.025 0.000 0.932 50 Q CB 0.040 28.780 28.738 0.003 0.000 1.133 50 Q HN 0.635 nan 8.270 nan 0.000 0.377 51 G N 3.577 112.380 108.800 0.006 0.000 2.485 51 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.181 51 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.181 51 G C -0.385 174.519 174.900 0.006 0.000 0.999 51 G CA 0.079 45.174 45.100 -0.009 0.000 0.721 51 G HN 0.643 nan 8.290 nan 0.000 0.486 52 K N -0.467 119.958 120.400 0.042 0.000 3.335 52 K HA 0.618 4.937 4.320 -0.000 0.000 0.179 52 K C -0.752 175.899 176.600 0.085 0.000 1.179 52 K CA -0.544 55.781 56.287 0.062 0.000 0.763 52 K CB 0.305 32.853 32.500 0.080 0.000 1.022 52 K HN 0.786 nan 8.250 nan 0.000 0.560 53 L N 0.724 121.966 121.223 0.031 0.000 3.007 53 L HA 0.225 4.565 4.340 -0.000 0.000 0.237 53 L C -1.836 175.010 176.870 -0.039 0.000 0.965 53 L CA 0.117 54.952 54.840 -0.009 0.000 1.116 53 L CB 1.805 43.874 42.059 0.016 0.000 1.491 53 L HN 0.319 nan 8.230 nan 0.000 0.565 54 T N 3.467 117.981 114.554 -0.067 0.000 3.378 54 T HA 0.404 4.754 4.350 -0.000 0.000 0.359 54 T C -0.120 174.498 174.700 -0.136 0.000 1.815 54 T CA -0.203 61.844 62.100 -0.089 0.000 1.509 54 T CB 0.522 69.342 68.868 -0.080 0.000 1.049 54 T HN 0.213 nan 8.240 nan 0.000 0.705 55 V N 1.502 121.332 119.914 -0.140 0.000 2.716 55 V HA 0.948 5.068 4.120 -0.000 0.000 0.304 55 V C 0.406 176.384 176.094 -0.193 0.000 1.053 55 V CA -0.840 61.351 62.300 -0.183 0.000 0.984 55 V CB 1.425 33.148 31.823 -0.166 0.000 1.021 55 V HN 0.790 nan 8.190 nan 0.000 0.467 56 A N 2.955 125.628 122.820 -0.245 0.000 2.504 56 A HA 0.879 5.199 4.320 -0.000 0.000 0.285 56 A C -0.786 176.636 177.584 -0.271 0.000 1.261 56 A CA -0.863 51.034 52.037 -0.233 0.000 0.741 56 A CB 1.752 20.615 19.000 -0.227 0.000 1.327 56 A HN 0.763 nan 8.150 nan 0.000 0.441 57 K N 0.368 120.601 120.400 -0.279 0.000 2.483 57 K HA 0.597 4.917 4.320 -0.000 0.000 0.256 57 K C -2.144 174.267 176.600 -0.315 0.000 0.961 57 K CA -0.405 55.666 56.287 -0.360 0.000 0.873 57 K CB 1.087 33.249 32.500 -0.563 0.000 1.107 57 K HN 0.522 nan 8.250 nan 0.000 0.432 58 L N 4.295 125.533 121.223 0.026 0.000 2.376 58 L HA 0.435 4.774 4.340 -0.000 0.000 0.275 58 L C -1.289 175.774 176.870 0.320 0.000 0.987 58 L CA -0.437 54.563 54.840 0.268 0.000 0.828 58 L CB 1.456 43.729 42.059 0.356 0.000 1.249 58 L HN 0.662 nan 8.230 nan 0.000 0.409 59 N N 4.347 123.185 118.700 0.231 0.000 2.439 59 N HA 0.165 4.905 4.740 -0.000 0.000 0.243 59 N C 1.476 176.893 175.510 -0.155 0.000 1.088 59 N CA -0.157 52.681 53.050 -0.353 0.000 0.940 59 N CB 0.380 38.612 38.487 -0.425 0.000 1.180 59 N HN 0.697 nan 8.380 nan 0.000 0.505 60 I N -0.528 119.953 120.570 -0.148 0.000 2.502 60 I HA -0.200 3.970 4.170 -0.000 0.000 0.258 60 I C 0.365 176.454 176.117 -0.046 0.000 1.172 60 I CA 1.365 62.627 61.300 -0.064 0.000 1.430 60 I CB -0.022 37.936 38.000 -0.070 0.000 1.086 60 I HN 0.304 nan 8.210 nan 0.000 0.440 61 D N 1.102 121.456 120.400 -0.076 0.000 2.194 61 D HA -0.096 4.544 4.640 -0.000 0.000 0.204 61 D C 2.128 178.421 176.300 -0.013 0.000 0.964 61 D CA 1.122 55.122 54.000 0.001 0.000 0.846 61 D CB -0.059 40.769 40.800 0.047 0.000 0.962 61 D HN 0.617 nan 8.370 nan 0.000 0.490 62 Q N -0.219 119.560 119.800 -0.035 0.000 2.392 62 Q HA 0.093 4.432 4.340 -0.000 0.000 0.203 62 Q C -0.126 175.882 176.000 0.013 0.000 0.917 62 Q CA 0.233 56.031 55.803 -0.009 0.000 0.939 62 Q CB 0.420 29.149 28.738 -0.014 0.000 1.063 62 Q HN 0.008 nan 8.270 nan 0.000 0.516 63 N N 0.513 119.222 118.700 0.016 0.000 2.765 63 N HA 0.095 4.835 4.740 -0.000 0.000 0.277 63 N C -2.180 173.326 175.510 -0.006 0.000 1.750 63 N CA -1.044 52.022 53.050 0.027 0.000 0.827 63 N CB 1.191 39.728 38.487 0.084 0.000 1.200 63 N HN 0.008 nan 8.380 nan 0.000 0.494 64 P HA -0.060 nan 4.420 nan 0.000 0.222 64 P C 1.218 178.485 177.300 -0.055 0.000 1.147 64 P CA 0.877 63.958 63.100 -0.032 0.000 0.790 64 P CB 0.422 32.109 31.700 -0.021 0.000 0.780 65 G N -0.073 108.692 108.800 -0.059 0.000 2.411 65 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.213 65 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.213 65 G C 1.474 176.297 174.900 -0.129 0.000 1.166 65 G CA 0.979 46.029 45.100 -0.083 0.000 0.802 65 G HN 0.183 nan 8.290 nan 0.000 0.533 66 T N 1.971 116.437 114.554 -0.148 0.000 2.701 66 T HA 0.022 4.372 4.350 -0.000 0.000 0.263 66 T C 2.842 177.446 174.700 -0.160 0.000 1.040 66 T CA 1.501 63.473 62.100 -0.214 0.000 1.147 66 T CB -0.461 68.226 68.868 -0.302 0.000 0.865 66 T HN 0.330 nan 8.240 nan 0.000 0.426 67 A N 2.304 124.995 122.820 -0.215 0.000 1.892 67 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 67 A C 0.222 177.684 177.584 -0.202 0.000 1.188 67 A CA 1.499 53.308 52.037 -0.380 0.000 0.631 67 A CB -1.713 17.037 19.000 -0.416 0.000 0.822 67 A HN 0.378 nan 8.150 nan 0.000 0.447 68 P HA -0.149 nan 4.420 nan 0.000 0.218 68 P C 1.011 178.212 177.300 -0.164 0.000 1.148 68 P CA 1.070 64.094 63.100 -0.126 0.000 0.822 68 P CB -0.014 31.622 31.700 -0.106 0.000 0.784 69 K N -1.548 118.685 120.400 -0.279 0.000 2.585 69 K HA -0.034 4.286 4.320 -0.000 0.000 0.194 69 K C -0.039 176.147 176.600 -0.690 0.000 1.037 69 K CA 0.745 56.739 56.287 -0.488 0.000 0.964 69 K CB -0.478 31.637 32.500 -0.642 0.000 0.787 69 K HN 0.341 nan 8.250 nan 0.000 0.488 70 Y N -1.590 118.688 120.300 -0.036 0.000 2.524 70 Y HA 0.351 4.901 4.550 -0.000 0.000 0.347 70 Y C 1.188 177.081 175.900 -0.011 0.000 1.005 70 Y CA -1.333 56.784 58.100 0.029 0.000 1.025 70 Y CB 1.277 39.787 38.460 0.083 0.000 1.275 70 Y HN -0.097 nan 8.280 nan 0.000 0.460 71 G N 2.693 111.601 108.800 0.179 0.000 3.324 71 G HA2 0.028 3.988 3.960 -0.000 0.000 0.232 71 G HA3 0.028 3.988 3.960 -0.000 0.000 0.232 71 G C 0.129 175.072 174.900 0.073 0.000 1.213 71 G CA -0.136 45.022 45.100 0.096 0.000 1.637 71 G HN 0.377 nan 8.290 nan 0.000 0.572 72 I N 0.878 121.476 120.570 0.047 0.000 2.872 72 I HA 0.024 4.193 4.170 -0.000 0.000 0.287 72 I C 0.950 177.080 176.117 0.021 0.000 1.197 72 I CA 0.582 61.891 61.300 0.014 0.000 1.390 72 I CB 0.345 38.301 38.000 -0.073 0.000 1.400 72 I HN 0.186 nan 8.210 nan 0.000 0.544 73 R N 3.992 124.512 120.500 0.034 0.000 2.535 73 R HA 0.398 4.738 4.340 -0.000 0.000 0.323 73 R C 0.344 176.668 176.300 0.040 0.000 0.979 73 R CA -0.141 55.979 56.100 0.034 0.000 1.120 73 R CB 1.191 31.511 30.300 0.032 0.000 1.306 73 R HN 0.805 nan 8.270 nan 0.000 0.540 74 G N 0.670 109.496 108.800 0.043 0.000 2.519 74 G HA2 0.424 4.384 3.960 -0.000 0.000 0.292 74 G HA3 0.424 4.384 3.960 -0.000 0.000 0.292 74 G C -1.263 173.663 174.900 0.043 0.000 1.507 74 G CA -0.711 44.417 45.100 0.046 0.000 0.806 74 G HN 0.073 nan 8.290 nan 0.000 0.523 75 I N -1.652 118.938 120.570 0.034 0.000 2.994 75 I HA 0.796 4.966 4.170 -0.000 0.000 0.306 75 I C -2.572 173.550 176.117 0.008 0.000 1.195 75 I CA -2.830 58.484 61.300 0.024 0.000 1.001 75 I CB 2.733 40.725 38.000 -0.013 0.000 1.244 75 I HN 0.392 nan 8.210 nan 0.000 0.437 76 P HA 0.203 nan 4.420 nan 0.000 0.275 76 P C -0.710 176.614 177.300 0.040 0.000 1.228 76 P CA 0.171 63.297 63.100 0.042 0.000 0.786 76 P CB 1.084 32.799 31.700 0.026 0.000 0.927 77 T N 2.938 117.550 114.554 0.096 0.000 2.829 77 T HA 0.528 4.878 4.350 -0.000 0.000 0.280 77 T C -0.147 174.563 174.700 0.016 0.000 0.999 77 T CA -0.445 61.709 62.100 0.090 0.000 0.983 77 T CB 0.687 69.680 68.868 0.209 0.000 0.968 77 T HN 0.228 nan 8.240 nan 0.000 0.446 78 L N 4.133 125.322 121.223 -0.058 0.000 2.342 78 L HA 0.471 4.811 4.340 -0.000 0.000 0.276 78 L C -0.788 175.997 176.870 -0.141 0.000 0.997 78 L CA -1.019 53.743 54.840 -0.129 0.000 0.838 78 L CB 1.082 43.069 42.059 -0.121 0.000 1.224 78 L HN 0.250 nan 8.230 nan 0.000 0.416 79 L N 4.418 125.505 121.223 -0.227 0.000 2.343 79 L HA 0.562 4.902 4.340 -0.000 0.000 0.275 79 L C -0.299 176.324 176.870 -0.413 0.000 1.056 79 L CA -0.348 54.283 54.840 -0.347 0.000 0.804 79 L CB 1.757 43.518 42.059 -0.496 0.000 1.203 79 L HN 0.545 nan 8.230 nan 0.000 0.440 80 L N 3.125 124.055 121.223 -0.488 0.000 2.541 80 L HA 0.481 4.820 4.340 -0.000 0.000 0.266 80 L C -1.525 175.192 176.870 -0.255 0.000 0.966 80 L CA -0.100 54.544 54.840 -0.326 0.000 0.871 80 L CB 1.220 43.236 42.059 -0.071 0.000 1.232 80 L HN 0.347 nan 8.230 nan 0.000 0.408 81 F N 3.512 123.474 119.950 0.020 0.000 2.507 81 F HA 0.820 5.347 4.527 -0.000 0.000 0.327 81 F C 0.574 176.383 175.800 0.014 0.000 1.068 81 F CA -0.661 57.357 58.000 0.030 0.000 0.965 81 F CB 1.733 40.760 39.000 0.045 0.000 1.192 81 F HN 0.462 nan 8.300 nan 0.000 0.476 82 K N -0.577 119.858 120.400 0.058 0.000 2.346 82 K HA 0.681 5.001 4.320 -0.000 0.000 0.238 82 K C 0.092 176.708 176.600 0.026 0.000 1.039 82 K CA -0.460 55.876 56.287 0.081 0.000 0.861 82 K CB 0.283 32.823 32.500 0.068 0.000 1.278 82 K HN 1.393 nan 8.250 nan 0.000 0.460 83 N N -1.078 117.658 118.700 0.059 0.000 2.726 83 N HA 0.236 4.976 4.740 -0.000 0.000 0.253 83 N C 1.892 177.359 175.510 -0.071 0.000 1.059 83 N CA 1.708 54.772 53.050 0.023 0.000 0.701 83 N CB -1.996 36.495 38.487 0.008 0.000 0.899 83 N HN 2.569 nan 8.380 nan 0.000 0.548 84 G N -1.769 106.936 108.800 -0.158 0.000 2.189 84 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.267 84 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.267 84 G C -0.140 174.229 174.900 -0.884 0.000 0.975 84 G CA 0.797 45.564 45.100 -0.555 0.000 0.644 84 G HN 1.372 nan 8.290 nan 0.000 0.537 85 E N 0.655 120.506 120.200 -0.582 0.000 2.063 85 E HA 0.457 4.807 4.350 -0.000 0.000 0.265 85 E C 0.568 177.025 176.600 -0.238 0.000 0.919 85 E CA -0.890 55.298 56.400 -0.354 0.000 0.756 85 E CB 2.043 31.659 29.700 -0.139 0.000 1.120 85 E HN 0.162 nan 8.360 nan 0.000 0.414 86 V N 2.565 122.375 119.914 -0.174 0.000 2.814 86 V HA -0.113 4.007 4.120 -0.000 0.000 0.298 86 V C 0.997 177.206 176.094 0.192 0.000 1.195 86 V CA 1.793 64.241 62.300 0.248 0.000 1.323 86 V CB 0.298 32.272 31.823 0.252 0.000 0.842 86 V HN 0.979 nan 8.190 nan 0.000 0.494 87 A N 3.360 126.336 122.820 0.260 0.000 2.552 87 A HA 0.674 4.994 4.320 -0.000 0.000 0.177 87 A C 0.531 178.227 177.584 0.186 0.000 1.677 87 A CA 0.565 52.706 52.037 0.174 0.000 1.096 87 A CB 0.130 19.206 19.000 0.127 0.000 1.174 87 A HN 2.033 nan 8.150 nan 0.000 0.435 88 A N 0.505 123.468 122.820 0.239 0.000 2.730 88 A HA 0.571 4.890 4.320 -0.000 0.000 0.280 88 A C -0.260 177.502 177.584 0.296 0.000 1.307 88 A CA 0.600 52.794 52.037 0.261 0.000 0.933 88 A CB -0.747 18.336 19.000 0.138 0.000 1.431 88 A HN 1.371 nan 8.150 nan 0.000 0.601 89 T N -1.888 112.809 114.554 0.238 0.000 2.916 89 T HA 0.870 5.220 4.350 -0.000 0.000 0.292 89 T C -0.822 173.831 174.700 -0.078 0.000 1.064 89 T CA -0.758 61.395 62.100 0.088 0.000 1.011 89 T CB 2.152 71.006 68.868 -0.023 0.000 1.152 89 T HN 0.280 nan 8.240 nan 0.000 0.510 90 K N 0.891 121.162 120.400 -0.216 0.000 2.397 90 K HA 0.694 5.014 4.320 -0.000 0.000 0.253 90 K C -1.459 175.015 176.600 -0.209 0.000 0.932 90 K CA -0.768 55.280 56.287 -0.398 0.000 0.795 90 K CB 2.090 34.112 32.500 -0.796 0.000 1.159 90 K HN 0.605 nan 8.250 nan 0.000 0.424 91 V N 3.216 123.031 119.914 -0.166 0.000 2.347 91 V HA 0.897 5.017 4.120 -0.000 0.000 0.280 91 V C 0.207 176.247 176.094 -0.091 0.000 1.021 91 V CA 0.117 62.365 62.300 -0.086 0.000 0.847 91 V CB 0.826 32.624 31.823 -0.041 0.000 0.990 91 V HN 0.894 nan 8.190 nan 0.000 0.444 92 G N 3.931 112.688 108.800 -0.071 0.000 2.339 92 G HA2 0.441 4.400 3.960 -0.000 0.000 0.381 92 G HA3 0.441 4.400 3.960 -0.000 0.000 0.381 92 G C -0.650 174.212 174.900 -0.064 0.000 1.400 92 G CA -0.322 44.741 45.100 -0.062 0.000 1.002 92 G HN 1.180 nan 8.290 nan 0.000 0.633 93 A N 0.732 123.523 122.820 -0.049 0.000 2.922 93 A HA 0.644 4.964 4.320 -0.000 0.000 0.298 93 A C 0.784 178.336 177.584 -0.054 0.000 1.588 93 A CA -0.180 51.828 52.037 -0.048 0.000 1.288 93 A CB -0.633 18.348 19.000 -0.032 0.000 1.130 93 A HN 0.815 nan 8.150 nan 0.000 0.557 94 L N 1.876 123.058 121.223 -0.068 0.000 2.461 94 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 94 L C 1.266 178.106 176.870 -0.049 0.000 1.197 94 L CA -0.222 54.579 54.840 -0.065 0.000 0.836 94 L CB 0.895 42.907 42.059 -0.079 0.000 1.105 94 L HN 0.773 nan 8.230 nan 0.000 0.477 95 S N 1.069 116.746 115.700 -0.038 0.000 2.632 95 S HA 0.159 4.629 4.470 -0.000 0.000 0.267 95 S C 0.779 175.361 174.600 -0.030 0.000 1.276 95 S CA -0.762 57.419 58.200 -0.031 0.000 0.998 95 S CB 1.606 64.793 63.200 -0.022 0.000 0.953 95 S HN 0.591 nan 8.310 nan 0.000 0.547 96 K N 1.449 121.833 120.400 -0.027 0.000 2.089 96 K HA -0.074 4.246 4.320 -0.000 0.000 0.210 96 K C 1.941 178.531 176.600 -0.017 0.000 1.048 96 K CA 2.122 58.394 56.287 -0.025 0.000 0.926 96 K CB -1.242 31.246 32.500 -0.020 0.000 0.714 96 K HN 0.817 nan 8.250 nan 0.000 0.448 97 G N -0.623 108.171 108.800 -0.011 0.000 2.511 97 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 97 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 97 G C 1.256 176.155 174.900 -0.001 0.000 1.133 97 G CA 0.318 45.417 45.100 -0.003 0.000 0.792 97 G HN 0.415 nan 8.290 nan 0.000 0.539 98 Q N -0.610 119.186 119.800 -0.007 0.000 2.204 98 Q HA 0.248 4.588 4.340 -0.000 0.000 0.198 98 Q C 2.402 178.405 176.000 0.006 0.000 0.946 98 Q CA 0.102 55.906 55.803 0.001 0.000 0.859 98 Q CB -0.094 28.636 28.738 -0.013 0.000 0.946 98 Q HN 0.414 nan 8.270 nan 0.000 0.474 99 L N 1.181 122.393 121.223 -0.018 0.000 2.079 99 L HA -0.256 4.083 4.340 -0.000 0.000 0.210 99 L C 1.896 178.730 176.870 -0.060 0.000 1.081 99 L CA 1.525 56.349 54.840 -0.027 0.000 0.752 99 L CB 0.009 42.038 42.059 -0.050 0.000 0.896 99 L HN 0.139 nan 8.230 nan 0.000 0.433 100 K N -0.638 119.721 120.400 -0.069 0.000 2.044 100 K HA -0.204 4.116 4.320 -0.000 0.000 0.204 100 K C 1.953 178.477 176.600 -0.127 0.000 1.049 100 K CA 1.307 57.520 56.287 -0.124 0.000 0.945 100 K CB -0.231 32.260 32.500 -0.015 0.000 0.724 100 K HN 0.329 nan 8.250 nan 0.000 0.440 101 E N 0.760 120.946 120.200 -0.023 0.000 2.097 101 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 101 E C 1.816 178.433 176.600 0.028 0.000 1.000 101 E CA 1.241 57.650 56.400 0.016 0.000 0.804 101 E CB -0.105 29.618 29.700 0.039 0.000 0.740 101 E HN 0.249 nan 8.360 nan 0.000 0.454 102 F N 1.360 121.238 119.950 -0.120 0.000 2.293 102 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 102 F C 1.694 177.399 175.800 -0.158 0.000 1.086 102 F CA 0.890 58.821 58.000 -0.115 0.000 1.375 102 F CB -0.125 38.807 39.000 -0.113 0.000 1.045 102 F HN -0.010 nan 8.300 nan 0.000 0.516 103 L N 0.151 121.103 121.223 -0.452 0.000 2.700 103 L HA -0.118 4.222 4.340 -0.000 0.000 0.240 103 L C 0.701 177.366 176.870 -0.341 0.000 1.162 103 L CA 0.633 55.050 54.840 -0.705 0.000 0.874 103 L CB -0.731 40.418 42.059 -1.517 0.000 1.001 103 L HN 0.078 nan 8.230 nan 0.000 0.447 104 D N -0.223 120.053 120.400 -0.206 0.000 2.395 104 D HA 0.215 4.855 4.640 -0.000 0.000 0.213 104 D C 1.468 177.717 176.300 -0.086 0.000 1.110 104 D CA 0.555 54.536 54.000 -0.031 0.000 0.835 104 D CB 1.176 41.994 40.800 0.029 0.000 0.965 104 D HN 0.322 nan 8.370 nan 0.000 0.505 105 A N -0.331 122.354 122.820 -0.225 0.000 2.480 105 A HA 0.147 4.467 4.320 -0.000 0.000 0.191 105 A C 1.469 178.909 177.584 -0.241 0.000 1.503 105 A CA 0.340 52.279 52.037 -0.164 0.000 1.110 105 A CB -0.401 18.566 19.000 -0.057 0.000 1.401 105 A HN 0.167 nan 8.150 nan 0.000 0.533 106 N N 0.072 118.469 118.700 -0.505 0.000 2.251 106 N HA 0.637 5.377 4.740 -0.000 0.000 0.217 106 N C 0.164 175.540 175.510 -0.223 0.000 1.124 106 N CA 0.332 53.133 53.050 -0.415 0.000 0.843 106 N CB 0.010 38.019 38.487 -0.797 0.000 1.024 106 N HN 0.387 nan 8.380 nan 0.000 0.501 107 L N 0.000 121.132 121.223 -0.152 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 107 L CB 0.000 42.065 42.059 0.010 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502