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 3jsv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGGD 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.242 176.300 -0.097 0.000 0.000 1 M CA 0.000 55.264 55.300 -0.061 0.000 0.000 1 M CB 0.000 32.569 32.600 -0.052 0.000 0.000 2 Q N 2.081 121.804 119.800 -0.127 0.000 2.312 2 Q HA 0.857 5.197 4.340 0.000 0.000 0.263 2 Q C -1.614 174.190 176.000 -0.327 0.000 0.995 2 Q CA -0.864 54.800 55.803 -0.232 0.000 0.853 2 Q CB 2.248 30.829 28.738 -0.261 0.000 1.300 2 Q HN 0.734 nan 8.270 nan 0.000 0.448 3 I N -1.128 119.197 120.570 -0.408 0.000 3.108 3 I HA 0.627 4.797 4.170 0.000 0.000 0.312 3 I C -1.310 174.446 176.117 -0.602 0.000 1.095 3 I CA -1.263 59.809 61.300 -0.380 0.000 1.000 3 I CB 1.889 39.789 38.000 -0.166 0.000 1.229 3 I HN 0.438 nan 8.210 nan 0.000 0.454 4 F N 2.358 122.290 119.950 -0.029 0.000 2.460 4 F HA 0.517 5.044 4.527 0.000 0.000 0.341 4 F C -0.306 175.453 175.800 -0.068 0.000 1.130 4 F CA -0.919 57.056 58.000 -0.042 0.000 0.962 4 F CB 2.010 40.985 39.000 -0.041 0.000 1.171 4 F HN 0.071 nan 8.300 nan 0.000 0.436 5 V N 4.613 124.571 119.914 0.074 0.000 2.334 5 V HA 0.311 4.431 4.120 0.000 0.000 0.267 5 V C -0.055 176.036 176.094 -0.005 0.000 1.040 5 V CA -0.792 61.513 62.300 0.009 0.000 0.866 5 V CB 0.806 32.630 31.823 0.003 0.000 1.019 5 V HN 0.637 nan 8.190 nan 0.000 0.468 6 K N 2.819 123.151 120.400 -0.114 0.000 2.156 6 K HA 0.697 5.017 4.320 0.000 0.000 0.254 6 K C 0.167 176.778 176.600 0.017 0.000 0.950 6 K CA -0.572 55.657 56.287 -0.096 0.000 0.849 6 K CB 2.098 34.470 32.500 -0.213 0.000 1.100 6 K HN 0.754 nan 8.250 nan 0.000 0.434 7 T N -1.478 113.131 114.554 0.092 0.000 2.940 7 T HA 0.324 4.674 4.350 0.000 0.000 0.288 7 T C 1.251 176.042 174.700 0.152 0.000 1.033 7 T CA -0.932 61.252 62.100 0.140 0.000 1.033 7 T CB 0.727 69.640 68.868 0.075 0.000 1.079 7 T HN 0.442 nan 8.240 nan 0.000 0.496 8 L N 0.643 121.935 121.223 0.116 0.000 2.131 8 L HA -0.067 4.273 4.340 0.000 0.000 0.210 8 L C 2.907 179.804 176.870 0.045 0.000 1.092 8 L CA 1.225 56.102 54.840 0.061 0.000 0.759 8 L CB -0.975 41.090 42.059 0.011 0.000 0.903 8 L HN 0.837 nan 8.230 nan 0.000 0.435 9 T N -0.708 113.872 114.554 0.043 0.000 2.849 9 T HA -0.097 4.253 4.350 0.000 0.000 0.270 9 T C 1.510 176.228 174.700 0.030 0.000 1.066 9 T CA 1.487 63.605 62.100 0.030 0.000 1.130 9 T CB -0.113 68.772 68.868 0.028 0.000 0.864 9 T HN 0.695 nan 8.240 nan 0.000 0.481 10 G N 0.553 109.378 108.800 0.041 0.000 2.380 10 G HA2 -0.164 3.796 3.960 0.000 0.000 0.197 10 G HA3 -0.164 3.796 3.960 0.000 0.000 0.197 10 G C 0.044 174.962 174.900 0.029 0.000 1.001 10 G CA -0.422 44.698 45.100 0.033 0.000 0.668 10 G HN 0.478 nan 8.290 nan 0.000 0.483 11 K N 1.162 121.580 120.400 0.031 0.000 2.380 11 K HA 0.539 4.859 4.320 0.000 0.000 0.267 11 K C -0.336 176.283 176.600 0.032 0.000 0.990 11 K CA 0.783 57.087 56.287 0.028 0.000 0.946 11 K CB 0.707 33.224 32.500 0.028 0.000 0.937 11 K HN 0.101 nan 8.250 nan 0.000 0.491 12 T N 2.005 116.581 114.554 0.037 0.000 2.928 12 T HA 0.425 4.775 4.350 0.000 0.000 0.296 12 T C -1.273 173.472 174.700 0.074 0.000 1.000 12 T CA -0.630 61.503 62.100 0.055 0.000 0.989 12 T CB 0.862 69.764 68.868 0.056 0.000 1.005 12 T HN 0.336 nan 8.240 nan 0.000 0.442 13 I N 3.614 124.230 120.570 0.077 0.000 2.465 13 I HA 0.570 4.740 4.170 0.000 0.000 0.291 13 I C 0.206 176.353 176.117 0.050 0.000 1.014 13 I CA -0.238 61.095 61.300 0.055 0.000 1.093 13 I CB 1.897 39.911 38.000 0.022 0.000 1.267 13 I HN 0.732 nan 8.210 nan 0.000 0.431 14 T N 5.862 120.424 114.554 0.014 0.000 2.875 14 T HA 0.741 5.092 4.350 0.000 0.000 0.284 14 T C -0.656 173.952 174.700 -0.152 0.000 0.995 14 T CA -0.612 61.404 62.100 -0.139 0.000 1.060 14 T CB 1.076 69.851 68.868 -0.154 0.000 0.967 14 T HN 0.344 nan 8.240 nan 0.000 0.476 15 L N 1.746 122.835 121.223 -0.224 0.000 2.370 15 L HA 0.645 4.985 4.340 0.000 0.000 0.266 15 L C -0.316 176.456 176.870 -0.163 0.000 1.002 15 L CA -0.862 53.887 54.840 -0.152 0.000 0.818 15 L CB 1.842 43.830 42.059 -0.117 0.000 1.325 15 L HN 0.834 nan 8.230 nan 0.000 0.418 16 E N 1.740 121.875 120.200 -0.110 0.000 2.073 16 E HA 0.587 4.937 4.350 0.000 0.000 0.269 16 E C -0.945 175.609 176.600 -0.077 0.000 0.917 16 E CA -0.292 56.052 56.400 -0.094 0.000 0.757 16 E CB 0.744 30.403 29.700 -0.069 0.000 1.111 16 E HN 0.388 nan 8.360 nan 0.000 0.410 17 V N 0.922 120.787 119.914 -0.081 0.000 3.105 17 V HA 0.798 4.918 4.120 0.000 0.000 0.311 17 V C -0.742 175.318 176.094 -0.056 0.000 1.287 17 V CA -1.026 61.236 62.300 -0.064 0.000 1.066 17 V CB 2.021 33.803 31.823 -0.070 0.000 1.105 17 V HN 0.448 nan 8.190 nan 0.000 0.462 18 E N 0.893 121.065 120.200 -0.047 0.000 2.272 18 E HA 0.581 4.932 4.350 0.000 0.000 0.269 18 E C -2.410 174.166 176.600 -0.040 0.000 0.877 18 E CA -2.230 54.146 56.400 -0.040 0.000 0.755 18 E CB 2.692 32.373 29.700 -0.032 0.000 1.192 18 E HN 0.563 nan 8.360 nan 0.000 0.422 19 P HA -0.148 nan 4.420 nan 0.000 0.231 19 P C 0.321 177.601 177.300 -0.034 0.000 1.154 19 P CA 0.955 64.031 63.100 -0.040 0.000 0.762 19 P CB 0.208 31.887 31.700 -0.035 0.000 0.790 20 S N -3.332 112.351 115.700 -0.030 0.000 2.512 20 S HA 0.090 4.560 4.470 0.000 0.000 0.216 20 S C 0.620 175.207 174.600 -0.022 0.000 1.006 20 S CA -0.496 57.689 58.200 -0.026 0.000 0.915 20 S CB -0.279 62.907 63.200 -0.023 0.000 0.824 20 S HN -0.017 nan 8.310 nan 0.000 0.497 21 D N 3.516 123.902 120.400 -0.023 0.000 2.399 21 D HA 0.187 4.827 4.640 0.000 0.000 0.241 21 D C 0.149 176.445 176.300 -0.007 0.000 1.133 21 D CA 0.742 54.732 54.000 -0.017 0.000 0.890 21 D CB 1.345 42.131 40.800 -0.023 0.000 1.201 21 D HN 0.474 nan 8.370 nan 0.000 0.432 22 T N -0.781 113.773 114.554 -0.000 0.000 2.875 22 T HA 0.190 4.540 4.350 0.000 0.000 0.284 22 T C 1.832 176.547 174.700 0.024 0.000 0.995 22 T CA -0.941 61.169 62.100 0.015 0.000 1.060 22 T CB 1.073 69.948 68.868 0.012 0.000 0.967 22 T HN 0.145 nan 8.240 nan 0.000 0.476 23 I N 1.018 121.620 120.570 0.053 0.000 2.367 23 I HA -0.213 3.957 4.170 0.000 0.000 0.256 23 I C 2.364 178.496 176.117 0.026 0.000 1.132 23 I CA 1.582 62.911 61.300 0.048 0.000 1.397 23 I CB -1.246 36.805 38.000 0.084 0.000 1.074 23 I HN 0.916 nan 8.210 nan 0.000 0.435 24 E N 1.064 121.279 120.200 0.026 0.000 2.072 24 E HA -0.205 4.145 4.350 0.000 0.000 0.191 24 E C 1.930 178.534 176.600 0.007 0.000 0.985 24 E CA 1.257 57.667 56.400 0.016 0.000 0.801 24 E CB 0.008 29.718 29.700 0.016 0.000 0.750 24 E HN 0.618 nan 8.360 nan 0.000 0.452 25 N N -0.185 118.518 118.700 0.004 0.000 2.069 25 N HA -0.182 4.558 4.740 0.000 0.000 0.191 25 N C 1.987 177.492 175.510 -0.008 0.000 1.031 25 N CA 1.515 54.562 53.050 -0.004 0.000 0.852 25 N CB -0.004 38.479 38.487 -0.008 0.000 1.018 25 N HN -0.003 nan 8.380 nan 0.000 0.423 26 V N 1.870 121.778 119.914 -0.009 0.000 2.233 26 V HA -0.249 3.871 4.120 0.000 0.000 0.247 26 V C 1.911 177.999 176.094 -0.010 0.000 1.050 26 V CA 1.677 63.968 62.300 -0.016 0.000 1.010 26 V CB -0.493 31.318 31.823 -0.019 0.000 0.637 26 V HN 0.300 nan 8.190 nan 0.000 0.444 27 K N 0.330 120.728 120.400 -0.003 0.000 2.362 27 K HA -0.126 4.194 4.320 0.000 0.000 0.202 27 K C 2.030 178.630 176.600 -0.001 0.000 1.045 27 K CA 1.295 57.582 56.287 0.000 0.000 0.936 27 K CB -0.303 32.201 32.500 0.005 0.000 0.747 27 K HN 0.543 nan 8.250 nan 0.000 0.467 28 A N 1.412 124.230 122.820 -0.003 0.000 1.956 28 A HA -0.038 4.282 4.320 0.000 0.000 0.212 28 A C 1.747 179.326 177.584 -0.007 0.000 1.188 28 A CA 0.613 52.648 52.037 -0.004 0.000 0.675 28 A CB 0.051 19.049 19.000 -0.004 0.000 0.845 28 A HN 0.110 nan 8.150 nan 0.000 0.455 29 K N 0.032 120.425 120.400 -0.012 0.000 2.097 29 K HA 0.002 4.322 4.320 0.000 0.000 0.205 29 K C 1.663 178.255 176.600 -0.015 0.000 1.050 29 K CA 1.385 57.662 56.287 -0.016 0.000 0.938 29 K CB -0.341 32.145 32.500 -0.025 0.000 0.718 29 K HN 0.504 nan 8.250 nan 0.000 0.442 30 I N 1.360 121.923 120.570 -0.012 0.000 2.286 30 I HA -0.298 3.872 4.170 0.000 0.000 0.248 30 I C 2.842 178.957 176.117 -0.004 0.000 1.115 30 I CA 1.243 62.539 61.300 -0.008 0.000 1.392 30 I CB -0.308 37.690 38.000 -0.004 0.000 1.065 30 I HN 0.283 nan 8.210 nan 0.000 0.418 31 Q N 1.112 120.910 119.800 -0.003 0.000 2.079 31 Q HA -0.228 4.112 4.340 0.000 0.000 0.200 31 Q C 1.626 177.625 176.000 -0.002 0.000 0.974 31 Q CA 1.808 57.610 55.803 -0.001 0.000 0.840 31 Q CB 0.062 28.799 28.738 -0.000 0.000 0.898 31 Q HN 0.482 nan 8.270 nan 0.000 0.430 32 D N 0.352 120.749 120.400 -0.005 0.000 2.144 32 D HA -0.150 4.490 4.640 0.000 0.000 0.200 32 D C 1.568 177.865 176.300 -0.006 0.000 0.978 32 D CA 1.111 55.107 54.000 -0.005 0.000 0.833 32 D CB -0.046 40.749 40.800 -0.008 0.000 0.961 32 D HN 0.285 nan 8.370 nan 0.000 0.470 33 K N 0.165 120.561 120.400 -0.007 0.000 2.262 33 K HA -0.029 4.291 4.320 0.000 0.000 0.200 33 K C 0.966 177.565 176.600 -0.002 0.000 1.049 33 K CA 0.709 56.992 56.287 -0.006 0.000 0.979 33 K CB 0.546 33.040 32.500 -0.010 0.000 0.773 33 K HN -0.121 nan 8.250 nan 0.000 0.474 34 E N -0.683 119.517 120.200 -0.000 0.000 2.676 34 E HA 0.098 4.449 4.350 0.000 0.000 0.222 34 E C -0.167 176.435 176.600 0.004 0.000 0.968 34 E CA 0.270 56.672 56.400 0.003 0.000 1.090 34 E CB 1.300 31.003 29.700 0.006 0.000 1.066 34 E HN 0.378 nan 8.360 nan 0.000 0.496 35 G N 2.512 111.313 108.800 0.002 0.000 2.372 35 G HA2 -0.269 3.691 3.960 0.000 0.000 0.290 35 G HA3 -0.269 3.691 3.960 0.000 0.000 0.290 35 G C 0.035 174.938 174.900 0.004 0.000 0.965 35 G CA 0.474 45.575 45.100 0.002 0.000 1.263 35 G HN 0.249 nan 8.290 nan 0.000 0.498 36 I N 1.072 121.644 120.570 0.004 0.000 2.478 36 I HA 0.244 4.414 4.170 0.000 0.000 0.287 36 I C -2.312 173.808 176.117 0.005 0.000 1.042 36 I CA -2.592 58.711 61.300 0.006 0.000 1.067 36 I CB 2.757 40.762 38.000 0.007 0.000 1.233 36 I HN -0.071 nan 8.210 nan 0.000 0.431 37 P HA 0.016 nan 4.420 nan 0.000 0.261 37 P C -1.902 175.402 177.300 0.006 0.000 1.183 37 P CA -0.777 62.326 63.100 0.005 0.000 0.761 37 P CB 0.189 31.892 31.700 0.005 0.000 0.785 38 P HA -0.173 nan 4.420 nan 0.000 0.221 38 P C 0.595 177.900 177.300 0.008 0.000 1.150 38 P CA 1.387 64.491 63.100 0.007 0.000 0.800 38 P CB 0.006 31.709 31.700 0.006 0.000 0.787 39 D N -0.374 120.030 120.400 0.008 0.000 2.378 39 D HA -0.129 4.511 4.640 0.000 0.000 0.227 39 D C 1.339 177.644 176.300 0.009 0.000 1.012 39 D CA 0.537 54.542 54.000 0.008 0.000 0.905 39 D CB -0.210 40.594 40.800 0.007 0.000 0.895 39 D HN 0.347 nan 8.370 nan 0.000 0.532 40 Q N -0.305 119.500 119.800 0.009 0.000 2.185 40 Q HA 0.107 4.447 4.340 0.000 0.000 0.234 40 Q C 0.006 176.013 176.000 0.011 0.000 0.819 40 Q CA -0.097 55.712 55.803 0.009 0.000 0.961 40 Q CB 1.040 29.783 28.738 0.009 0.000 1.140 40 Q HN 0.312 nan 8.270 nan 0.000 0.492 41 Q N 1.378 121.185 119.800 0.011 0.000 2.296 41 Q HA 0.302 4.642 4.340 0.000 0.000 0.257 41 Q C -0.590 175.418 176.000 0.014 0.000 0.942 41 Q CA -0.186 55.625 55.803 0.014 0.000 0.939 41 Q CB 0.978 29.724 28.738 0.012 0.000 1.198 41 Q HN -0.201 nan 8.270 nan 0.000 0.429 42 R N 2.826 123.336 120.500 0.017 0.000 2.343 42 R HA 0.475 4.815 4.340 0.000 0.000 0.320 42 R C -0.813 175.500 176.300 0.021 0.000 0.956 42 R CA -0.525 55.584 56.100 0.015 0.000 0.836 42 R CB 0.785 31.093 30.300 0.013 0.000 1.151 42 R HN 0.590 nan 8.270 nan 0.000 0.450 43 L N 4.076 125.306 121.223 0.013 0.000 2.322 43 L HA 0.543 4.884 4.340 0.000 0.000 0.279 43 L C -0.113 176.769 176.870 0.019 0.000 1.036 43 L CA -0.803 54.050 54.840 0.021 0.000 0.807 43 L CB 1.238 43.297 42.059 -0.000 0.000 1.226 43 L HN 0.292 nan 8.230 nan 0.000 0.433 44 I N 3.010 123.623 120.570 0.072 0.000 2.466 44 I HA 0.423 4.593 4.170 0.000 0.000 0.289 44 I C -0.864 175.349 176.117 0.161 0.000 1.026 44 I CA -0.397 60.948 61.300 0.074 0.000 1.078 44 I CB 1.514 39.553 38.000 0.064 0.000 1.249 44 I HN 0.371 nan 8.210 nan 0.000 0.429 45 F N 4.575 124.481 119.950 -0.073 0.000 2.581 45 F HA 0.672 5.199 4.527 0.000 0.000 0.311 45 F C 0.627 176.400 175.800 -0.044 0.000 1.113 45 F CA -0.366 57.605 58.000 -0.048 0.000 0.935 45 F CB 2.016 40.958 39.000 -0.098 0.000 1.232 45 F HN 0.718 nan 8.300 nan 0.000 0.445 46 A N 3.612 126.015 122.820 -0.695 0.000 2.640 46 A HA 0.114 4.435 4.320 0.000 0.000 0.300 46 A C 1.667 179.157 177.584 -0.157 0.000 1.499 46 A CA 1.605 53.403 52.037 -0.399 0.000 0.759 46 A CB -2.194 16.669 19.000 -0.228 0.000 1.048 46 A HN 2.713 nan 8.150 nan 0.000 0.450 47 G N -1.798 106.919 108.800 -0.137 0.000 2.205 47 G HA2 -0.350 3.610 3.960 0.000 0.000 0.269 47 G HA3 -0.350 3.610 3.960 0.000 0.000 0.269 47 G C 0.184 175.058 174.900 -0.043 0.000 0.977 47 G CA 1.530 46.583 45.100 -0.078 0.000 0.652 47 G HN 1.276 nan 8.290 nan 0.000 0.539 48 K N 0.230 120.609 120.400 -0.035 0.000 2.156 48 K HA 0.553 4.873 4.320 0.000 0.000 0.250 48 K C 0.225 176.795 176.600 -0.050 0.000 0.955 48 K CA -0.706 55.568 56.287 -0.022 0.000 0.855 48 K CB 1.356 33.862 32.500 0.010 0.000 1.101 48 K HN 0.289 nan 8.250 nan 0.000 0.434 49 Q N 1.897 121.676 119.800 -0.036 0.000 2.288 49 Q HA 0.263 4.603 4.340 0.000 0.000 0.254 49 Q C -0.526 175.419 176.000 -0.091 0.000 0.932 49 Q CA -0.352 55.425 55.803 -0.043 0.000 0.902 49 Q CB 0.797 29.530 28.738 -0.009 0.000 1.203 49 Q HN 0.312 nan 8.270 nan 0.000 0.415 50 L N 2.186 123.332 121.223 -0.128 0.000 2.312 50 L HA 0.312 4.652 4.340 0.000 0.000 0.281 50 L C 0.241 177.121 176.870 0.017 0.000 1.070 50 L CA -0.448 54.291 54.840 -0.168 0.000 0.805 50 L CB 0.585 42.500 42.059 -0.241 0.000 1.174 50 L HN 0.505 nan 8.230 nan 0.000 0.434 51 E N 1.775 122.055 120.200 0.133 0.000 2.266 51 E HA 0.080 4.431 4.350 0.000 0.000 0.277 51 E C -0.247 176.417 176.600 0.106 0.000 1.018 51 E CA -0.711 55.758 56.400 0.115 0.000 0.840 51 E CB 1.470 31.250 29.700 0.132 0.000 1.082 51 E HN 0.500 nan 8.360 nan 0.000 0.395 52 D N 2.805 123.243 120.400 0.064 0.000 2.354 52 D HA -0.129 4.511 4.640 0.000 0.000 0.216 52 D C 1.535 177.864 176.300 0.048 0.000 0.970 52 D CA 0.976 55.005 54.000 0.048 0.000 0.905 52 D CB 0.019 40.837 40.800 0.031 0.000 0.903 52 D HN 0.694 nan 8.370 nan 0.000 0.508 53 G N 1.056 109.889 108.800 0.055 0.000 2.456 53 G HA2 -0.128 3.832 3.960 0.000 0.000 0.213 53 G HA3 -0.128 3.832 3.960 0.000 0.000 0.213 53 G C 1.069 175.988 174.900 0.031 0.000 1.215 53 G CA -0.108 45.014 45.100 0.036 0.000 0.805 53 G HN 0.075 nan 8.290 nan 0.000 0.537 54 R N 0.586 121.111 120.500 0.042 0.000 3.016 54 R HA 0.234 4.575 4.340 0.000 0.000 0.285 54 R C 0.571 176.883 176.300 0.020 0.000 1.041 54 R CA 0.766 56.854 56.100 -0.021 0.000 1.196 54 R CB -0.951 29.261 30.300 -0.147 0.000 1.160 54 R HN 0.473 nan 8.270 nan 0.000 0.530 55 T N -3.603 110.926 114.554 -0.042 0.000 2.916 55 T HA 0.397 4.747 4.350 0.000 0.000 0.292 55 T C 1.663 176.377 174.700 0.022 0.000 1.064 55 T CA -0.996 61.105 62.100 0.000 0.000 1.011 55 T CB 1.097 69.947 68.868 -0.030 0.000 1.152 55 T HN 0.351 nan 8.240 nan 0.000 0.510 56 L N 0.916 122.157 121.223 0.030 0.000 2.051 56 L HA -0.165 4.175 4.340 0.000 0.000 0.214 56 L C 3.077 179.936 176.870 -0.018 0.000 1.076 56 L CA 1.909 56.755 54.840 0.011 0.000 0.758 56 L CB -0.963 41.064 42.059 -0.054 0.000 0.890 56 L HN 0.904 nan 8.230 nan 0.000 0.433 57 S N 0.186 115.861 115.700 -0.042 0.000 2.365 57 S HA -0.269 4.202 4.470 0.000 0.000 0.225 57 S C 1.474 176.027 174.600 -0.078 0.000 1.039 57 S CA 2.239 60.408 58.200 -0.051 0.000 1.033 57 S CB -0.348 62.822 63.200 -0.049 0.000 0.887 57 S HN 0.501 nan 8.310 nan 0.000 0.447 58 D N -0.576 119.732 120.400 -0.153 0.000 2.123 58 D HA -0.123 4.517 4.640 0.000 0.000 0.196 58 D C 0.885 177.019 176.300 -0.275 0.000 0.992 58 D CA 1.485 55.321 54.000 -0.274 0.000 0.833 58 D CB -0.204 40.316 40.800 -0.467 0.000 0.954 58 D HN 0.619 nan 8.370 nan 0.000 0.455 59 Y N 0.241 120.533 120.300 -0.014 0.000 2.496 59 Y HA 0.146 4.697 4.550 0.000 0.000 0.313 59 Y C 0.417 176.319 175.900 0.002 0.000 1.184 59 Y CA -0.321 57.789 58.100 0.017 0.000 1.275 59 Y CB -0.809 37.650 38.460 -0.002 0.000 1.103 59 Y HN -0.048 nan 8.280 nan 0.000 0.513 60 N N 1.266 120.013 118.700 0.077 0.000 2.708 60 N HA -0.250 4.490 4.740 0.000 0.000 0.251 60 N C -0.629 174.881 175.510 0.001 0.000 1.017 60 N CA -0.186 52.898 53.050 0.056 0.000 0.742 60 N CB -0.722 37.830 38.487 0.109 0.000 0.943 60 N HN 0.402 nan 8.380 nan 0.000 0.539 61 I N 2.252 122.730 120.570 -0.153 0.000 2.243 61 I HA -0.002 4.168 4.170 0.000 0.000 0.297 61 I C 1.079 177.092 176.117 -0.175 0.000 1.161 61 I CA -0.118 60.947 61.300 -0.392 0.000 1.298 61 I CB 0.294 37.925 38.000 -0.616 0.000 1.475 61 I HN 0.279 nan 8.210 nan 0.000 0.561 62 Q N 5.113 124.873 119.800 -0.066 0.000 2.700 62 Q HA 0.093 4.433 4.340 0.000 0.000 0.191 62 Q C 0.290 176.277 176.000 -0.021 0.000 1.134 62 Q CA -0.443 55.349 55.803 -0.019 0.000 1.193 62 Q CB 0.390 29.145 28.738 0.029 0.000 1.250 62 Q HN 0.485 nan 8.270 nan 0.000 0.670 63 K N 0.273 120.672 120.400 -0.002 0.000 2.326 63 K HA 0.062 4.382 4.320 0.000 0.000 0.275 63 K C -0.260 176.365 176.600 0.041 0.000 1.018 63 K CA -0.120 56.166 56.287 -0.002 0.000 0.962 63 K CB 0.868 33.368 32.500 0.001 0.000 0.953 63 K HN 0.586 nan 8.250 nan 0.000 0.475 64 E N 0.014 120.236 120.200 0.037 0.000 3.673 64 E HA -0.185 4.165 4.350 0.000 0.000 0.309 64 E C -0.843 175.913 176.600 0.259 0.000 0.819 64 E CA 1.131 57.635 56.400 0.173 0.000 1.111 64 E CB -1.383 28.448 29.700 0.220 0.000 1.561 64 E HN 0.691 nan 8.360 nan 0.000 0.450 65 S N -0.180 115.611 115.700 0.151 0.000 2.569 65 S HA 0.242 4.712 4.470 0.000 0.000 0.274 65 S C 0.222 174.985 174.600 0.270 0.000 1.353 65 S CA 0.655 58.978 58.200 0.205 0.000 1.023 65 S CB 0.842 64.092 63.200 0.083 0.000 0.876 65 S HN 0.237 nan 8.310 nan 0.000 0.540 66 T N 3.035 117.781 114.554 0.320 0.000 2.779 66 T HA 0.569 4.919 4.350 0.000 0.000 0.280 66 T C -0.799 174.046 174.700 0.242 0.000 0.987 66 T CA -0.433 61.808 62.100 0.236 0.000 0.966 66 T CB 0.688 69.625 68.868 0.115 0.000 0.933 66 T HN 0.197 nan 8.240 nan 0.000 0.442 67 L N 2.854 124.142 121.223 0.107 0.000 2.319 67 L HA 0.540 4.880 4.340 0.000 0.000 0.267 67 L C -0.071 176.738 176.870 -0.102 0.000 1.011 67 L CA -0.727 54.181 54.840 0.113 0.000 0.818 67 L CB 1.646 43.756 42.059 0.085 0.000 1.316 67 L HN 0.608 nan 8.230 nan 0.000 0.432 68 H N 1.676 120.802 119.070 0.093 0.000 2.569 68 H HA 0.587 5.143 4.556 0.000 0.000 0.357 68 H C -1.277 174.072 175.328 0.035 0.000 1.153 68 H CA -0.690 55.390 56.048 0.053 0.000 1.193 68 H CB 2.592 32.373 29.762 0.031 0.000 1.602 68 H HN 0.358 nan 8.280 nan 0.000 0.523 69 L N 2.982 124.299 121.223 0.156 0.000 2.356 69 L HA 0.463 4.803 4.340 0.000 0.000 0.277 69 L C -1.429 175.490 176.870 0.082 0.000 0.996 69 L CA -0.539 54.355 54.840 0.090 0.000 0.822 69 L CB 1.379 43.472 42.059 0.056 0.000 1.256 69 L HN 0.287 nan 8.230 nan 0.000 0.413 70 V N 6.116 126.062 119.914 0.054 0.000 2.531 70 V HA 0.435 4.555 4.120 0.000 0.000 0.301 70 V C -0.147 175.961 176.094 0.025 0.000 1.034 70 V CA -0.592 61.729 62.300 0.035 0.000 0.865 70 V CB 1.781 33.617 31.823 0.021 0.000 0.995 70 V HN 0.643 nan 8.190 nan 0.000 0.424 71 L N 5.089 126.324 121.223 0.021 0.000 2.326 71 L HA 0.567 4.907 4.340 0.000 0.000 0.278 71 L C 0.611 177.488 176.870 0.011 0.000 1.092 71 L CA -0.721 54.129 54.840 0.016 0.000 0.810 71 L CB 1.080 43.148 42.059 0.015 0.000 1.153 71 L HN 0.745 nan 8.230 nan 0.000 0.439 72 R N 2.682 123.188 120.500 0.010 0.000 2.641 72 R HA 0.240 4.580 4.340 0.000 0.000 0.269 72 R C 0.551 176.855 176.300 0.007 0.000 1.074 72 R CA -0.467 55.637 56.100 0.008 0.000 1.133 72 R CB 0.435 30.740 30.300 0.008 0.000 1.029 72 R HN 0.548 nan 8.270 nan 0.000 0.488 73 L N 0.335 121.561 121.223 0.005 0.000 2.249 73 L HA 0.078 4.418 4.340 0.000 0.000 0.207 73 L C 2.506 179.378 176.870 0.004 0.000 1.090 73 L CA 0.460 55.303 54.840 0.005 0.000 0.802 73 L CB -0.454 41.607 42.059 0.003 0.000 0.947 73 L HN 0.614 nan 8.230 nan 0.000 0.453 74 R N 0.770 121.273 120.500 0.005 0.000 2.235 74 R HA -0.225 4.115 4.340 0.000 0.000 0.222 74 R C 1.785 178.088 176.300 0.005 0.000 1.095 74 R CA 2.089 58.192 56.100 0.004 0.000 0.863 74 R CB -1.003 29.300 30.300 0.005 0.000 0.824 74 R HN 0.473 nan 8.270 nan 0.000 0.432 75 G N -1.655 107.148 108.800 0.005 0.000 2.328 75 G HA2 -0.320 3.640 3.960 0.000 0.000 0.256 75 G HA3 -0.320 3.640 3.960 0.000 0.000 0.256 75 G C 1.066 175.969 174.900 0.005 0.000 1.014 75 G CA 1.078 46.181 45.100 0.005 0.000 0.620 75 G HN 0.615 nan 8.290 nan 0.000 0.530 76 G N -0.219 108.584 108.800 0.004 0.000 2.470 76 G HA2 0.269 4.230 3.960 0.000 0.000 0.220 76 G HA3 0.269 4.230 3.960 0.000 0.000 0.220 76 G C 0.544 175.447 174.900 0.004 0.000 1.121 76 G CA 1.421 46.524 45.100 0.004 0.000 0.766 76 G HN 1.030 nan 8.290 nan 0.000 0.553 77 D N 0.000 120.403 120.400 0.005 0.000 0.000 77 D HA 0.000 4.640 4.640 0.000 0.000 0.000 77 D CA 0.000 54.003 54.000 0.006 0.000 0.000 77 D CB 0.000 40.803 40.800 0.005 0.000 0.000 77 D HN 0.000 nan 8.370 nan 0.000 0.000