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 3jt0_1_A DATA FIRST_RESID 25 DATA SEQUENCE TGNVCIEEID VDGKFIRLKN TSEQDQPXGG WEXIRKIGDT SVSYKYTSRY DATA SEQUENCE VLKAGQTVTI WAANAGVTAS PPTDLIWKNQ NSWGTGEDVK VILKNSQGEE DATA SEQUENCE VAQRSTV 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 25 T HA 0.000 nan 4.350 nan 0.000 0.228 25 T C 0.000 174.707 174.700 0.012 0.000 1.109 25 T CA 0.000 62.106 62.100 0.011 0.000 1.349 25 T CB 0.000 68.875 68.868 0.012 0.000 0.612 26 G N 1.202 110.011 108.800 0.016 0.000 2.772 26 G HA2 0.823 4.782 3.960 -0.000 0.000 0.284 26 G HA3 0.823 4.782 3.960 -0.000 0.000 0.284 26 G C -1.691 173.225 174.900 0.028 0.000 1.217 26 G CA -0.547 44.563 45.100 0.017 0.000 0.831 26 G HN 0.921 nan 8.290 nan 0.000 0.523 27 N N -2.202 116.516 118.700 0.030 0.000 3.533 27 N HA 0.201 4.941 4.740 -0.000 0.000 0.229 27 N C -1.707 173.833 175.510 0.049 0.000 1.418 27 N CA -0.355 52.726 53.050 0.053 0.000 0.880 27 N CB 1.653 40.175 38.487 0.058 0.000 1.415 27 N HN 0.373 nan 8.380 nan 0.000 0.491 28 V N 1.419 121.384 119.914 0.084 0.000 2.461 28 V HA 0.344 4.464 4.120 -0.000 0.000 0.275 28 V C 0.481 176.625 176.094 0.083 0.000 1.047 28 V CA -0.496 61.844 62.300 0.067 0.000 0.955 28 V CB 0.503 32.384 31.823 0.096 0.000 0.988 28 V HN 0.650 nan 8.190 nan 0.000 0.471 29 C N 6.865 126.197 119.300 0.054 0.000 2.456 29 C HA 0.610 5.070 4.460 -0.000 0.000 0.325 29 C C 0.117 175.141 174.990 0.057 0.000 1.217 29 C CA -0.867 58.184 59.018 0.055 0.000 1.687 29 C CB 0.452 28.215 27.740 0.040 0.000 2.270 29 C HN 0.820 nan 8.230 nan 0.000 0.499 30 I N 5.262 125.870 120.570 0.064 0.000 2.278 30 I HA 0.122 4.292 4.170 -0.000 0.000 0.296 30 I C 1.336 177.489 176.117 0.059 0.000 1.121 30 I CA 0.360 61.701 61.300 0.067 0.000 1.267 30 I CB 0.377 38.418 38.000 0.069 0.000 1.447 30 I HN 0.856 nan 8.210 nan 0.000 0.509 31 E N 5.022 125.256 120.200 0.057 0.000 2.152 31 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 31 E C 0.487 177.131 176.600 0.073 0.000 0.983 31 E CA 0.839 57.273 56.400 0.056 0.000 0.818 31 E CB 0.514 30.240 29.700 0.044 0.000 0.758 31 E HN 0.696 nan 8.360 nan 0.000 0.467 32 E N -0.490 119.769 120.200 0.099 0.000 2.422 32 E HA 0.205 4.555 4.350 -0.000 0.000 0.289 32 E C -1.619 175.060 176.600 0.131 0.000 0.985 32 E CA -0.438 56.036 56.400 0.123 0.000 0.812 32 E CB 0.962 30.767 29.700 0.176 0.000 1.226 32 E HN 0.046 nan 8.360 nan 0.000 0.419 33 I N 3.465 124.082 120.570 0.078 0.000 2.359 33 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 33 I C -0.265 175.819 176.117 -0.055 0.000 1.018 33 I CA -0.920 60.425 61.300 0.075 0.000 1.173 33 I CB 1.145 39.209 38.000 0.107 0.000 1.326 33 I HN 0.584 nan 8.210 nan 0.000 0.462 34 D N 4.945 125.060 120.400 -0.476 0.000 2.658 34 D HA -0.114 4.525 4.640 -0.000 0.000 0.230 34 D C 1.030 177.137 176.300 -0.322 0.000 1.118 34 D CA 0.523 54.026 54.000 -0.828 0.000 0.848 34 D CB 1.339 41.010 40.800 -1.881 0.000 1.160 34 D HN 0.344 nan 8.370 nan 0.000 0.497 35 V N 3.416 123.220 119.914 -0.184 0.000 2.594 35 V HA -0.161 3.959 4.120 -0.000 0.000 0.253 35 V C 0.865 176.893 176.094 -0.111 0.000 1.069 35 V CA 1.843 64.106 62.300 -0.062 0.000 1.082 35 V CB -0.172 31.637 31.823 -0.023 0.000 0.680 35 V HN 0.572 nan 8.190 nan 0.000 0.469 36 D N 0.400 120.663 120.400 -0.228 0.000 2.358 36 D HA 0.217 4.857 4.640 -0.000 0.000 0.224 36 D C 1.506 177.490 176.300 -0.527 0.000 1.123 36 D CA 0.811 54.659 54.000 -0.254 0.000 0.833 36 D CB -0.120 40.584 40.800 -0.158 0.000 0.946 36 D HN 0.593 nan 8.370 nan 0.000 0.505 37 G N 1.894 110.193 108.800 -0.835 0.000 2.390 37 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.299 37 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.299 37 G C 1.008 174.900 174.900 -1.681 0.000 1.002 37 G CA 0.591 44.446 45.100 -2.075 0.000 0.979 37 G HN 0.357 nan 8.290 nan 0.000 0.513 38 K N -1.410 118.425 120.400 -0.942 0.000 2.348 38 K HA 0.380 4.700 4.320 -0.000 0.000 0.194 38 K C 0.626 177.115 176.600 -0.185 0.000 1.052 38 K CA 0.856 56.910 56.287 -0.388 0.000 1.004 38 K CB 0.506 33.028 32.500 0.035 0.000 0.873 38 K HN 0.683 nan 8.250 nan 0.000 0.523 39 F N -1.076 118.644 119.950 -0.384 0.000 2.711 39 F HA 0.605 5.132 4.527 0.000 0.000 0.313 39 F C -1.379 174.326 175.800 -0.159 0.000 1.141 39 F CA -1.660 56.095 58.000 -0.408 0.000 0.941 39 F CB 1.012 39.351 39.000 -1.102 0.000 1.349 39 F HN -0.353 nan 8.300 nan 0.000 0.464 40 I N 1.621 122.310 120.570 0.199 0.000 2.686 40 I HA 0.547 4.717 4.170 -0.000 0.000 0.295 40 I C -1.018 175.186 176.117 0.145 0.000 1.114 40 I CA -0.814 60.612 61.300 0.210 0.000 1.038 40 I CB 2.554 40.674 38.000 0.200 0.000 1.238 40 I HN 0.773 nan 8.210 nan 0.000 0.420 41 R N 4.709 125.296 120.500 0.145 0.000 2.621 41 R HA 0.736 5.076 4.340 -0.000 0.000 0.292 41 R C -1.946 174.383 176.300 0.049 0.000 0.969 41 R CA -0.614 55.514 56.100 0.047 0.000 0.887 41 R CB 1.676 31.983 30.300 0.011 0.000 1.180 41 R HN 0.408 nan 8.270 nan 0.000 0.450 42 L N 2.552 123.790 121.223 0.026 0.000 2.322 42 L HA 0.610 4.950 4.340 -0.000 0.000 0.269 42 L C -0.734 176.140 176.870 0.006 0.000 1.012 42 L CA -0.466 54.390 54.840 0.027 0.000 0.815 42 L CB 1.715 43.786 42.059 0.019 0.000 1.295 42 L HN 0.630 nan 8.230 nan 0.000 0.438 43 K N 1.212 121.615 120.400 0.005 0.000 2.525 43 K HA 0.396 4.716 4.320 -0.000 0.000 0.254 43 K C -1.264 175.328 176.600 -0.014 0.000 0.934 43 K CA -0.625 55.658 56.287 -0.005 0.000 0.802 43 K CB 1.355 33.857 32.500 0.004 0.000 1.295 43 K HN 0.482 nan 8.250 nan 0.000 0.433 44 N N 2.525 121.205 118.700 -0.032 0.000 2.558 44 N HA 0.039 4.779 4.740 -0.000 0.000 0.233 44 N C 0.282 175.780 175.510 -0.021 0.000 1.038 44 N CA -0.122 52.904 53.050 -0.040 0.000 0.934 44 N CB 1.257 39.700 38.487 -0.073 0.000 1.175 44 N HN 0.715 nan 8.380 nan 0.000 0.512 45 T N -0.542 114.008 114.554 -0.006 0.000 3.113 45 T HA 0.012 4.362 4.350 -0.000 0.000 0.256 45 T C 0.969 175.668 174.700 -0.003 0.000 1.131 45 T CA -0.055 62.044 62.100 -0.001 0.000 1.074 45 T CB -0.100 68.773 68.868 0.008 0.000 0.944 45 T HN 0.297 nan 8.240 nan 0.000 0.516 46 S N 0.432 116.128 115.700 -0.005 0.000 2.614 46 S HA 0.166 4.636 4.470 -0.000 0.000 0.265 46 S C 0.986 175.578 174.600 -0.013 0.000 1.303 46 S CA -0.596 57.601 58.200 -0.005 0.000 1.000 46 S CB 0.943 64.142 63.200 -0.001 0.000 0.935 46 S HN 0.462 nan 8.310 nan 0.000 0.551 47 E N 0.684 120.878 120.200 -0.010 0.000 2.478 47 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 47 E C 0.107 176.695 176.600 -0.020 0.000 1.045 47 E CA 0.305 56.696 56.400 -0.014 0.000 0.868 47 E CB 0.211 29.905 29.700 -0.010 0.000 0.885 47 E HN 0.606 nan 8.360 nan 0.000 0.505 48 Q N 1.236 121.024 119.800 -0.020 0.000 2.274 48 Q HA 0.160 4.500 4.340 -0.000 0.000 0.260 48 Q C -0.790 175.184 176.000 -0.044 0.000 0.974 48 Q CA -0.783 55.004 55.803 -0.026 0.000 0.876 48 Q CB 1.533 30.262 28.738 -0.015 0.000 1.297 48 Q HN -0.001 nan 8.270 nan 0.000 0.446 49 D N 1.940 122.305 120.400 -0.058 0.000 2.382 49 D HA 0.038 4.678 4.640 -0.000 0.000 0.240 49 D C -0.309 175.931 176.300 -0.100 0.000 1.146 49 D CA 0.340 54.287 54.000 -0.090 0.000 0.897 49 D CB 0.692 41.434 40.800 -0.096 0.000 1.197 49 D HN 0.257 nan 8.370 nan 0.000 0.432 50 Q N 1.264 120.970 119.800 -0.158 0.000 2.337 50 Q HA 0.363 4.703 4.340 -0.000 0.000 0.264 50 Q C -2.819 172.998 176.000 -0.304 0.000 1.007 50 Q CA -1.637 54.047 55.803 -0.198 0.000 0.727 50 Q CB 1.849 30.442 28.738 -0.242 0.000 1.256 50 Q HN 0.020 nan 8.270 nan 0.000 0.467 54 G N 0.657 109.602 108.800 0.241 0.000 2.417 54 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.233 54 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.233 54 G C 0.689 175.758 174.900 0.282 0.000 1.103 54 G CA 0.470 45.696 45.100 0.210 0.000 0.647 54 G HN 1.189 nan 8.290 nan 0.000 0.512 55 W N 2.287 123.645 121.300 0.096 0.000 2.377 55 W HA 0.504 5.164 4.660 0.000 0.000 0.341 55 W C 0.923 177.542 176.519 0.167 0.000 1.240 55 W CA 0.866 58.287 57.345 0.125 0.000 1.311 55 W CB 0.265 29.793 29.460 0.114 0.000 1.175 55 W HN 0.500 nan 8.180 nan 0.000 0.571 59 R N 5.839 126.464 120.500 0.208 0.000 2.229 59 R HA 0.456 4.796 4.340 -0.000 0.000 0.332 59 R C -0.890 175.380 176.300 -0.050 0.000 0.989 59 R CA -0.569 55.570 56.100 0.065 0.000 0.842 59 R CB 1.367 31.729 30.300 0.103 0.000 1.119 59 R HN 0.569 nan 8.270 nan 0.000 0.456 60 K N 6.072 126.405 120.400 -0.112 0.000 2.307 60 K HA 0.362 4.681 4.320 -0.000 0.000 0.263 60 K C -0.979 175.513 176.600 -0.180 0.000 0.973 60 K CA -0.521 55.699 56.287 -0.113 0.000 0.846 60 K CB 0.979 33.437 32.500 -0.071 0.000 1.100 60 K HN 0.567 nan 8.250 nan 0.000 0.438 61 I N 4.986 125.457 120.570 -0.164 0.000 2.542 61 I HA 0.229 4.398 4.170 -0.000 0.000 0.278 61 I C 0.611 176.667 176.117 -0.103 0.000 1.069 61 I CA -0.378 60.817 61.300 -0.174 0.000 1.100 61 I CB 1.293 39.157 38.000 -0.226 0.000 1.204 61 I HN 1.090 nan 8.210 nan 0.000 0.470 62 G N 5.902 114.653 108.800 -0.082 0.000 2.779 62 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.284 62 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.284 62 G C 0.319 175.192 174.900 -0.045 0.000 1.326 62 G CA 0.690 45.758 45.100 -0.054 0.000 0.983 62 G HN 0.732 nan 8.290 nan 0.000 0.555 63 D N 0.263 120.640 120.400 -0.038 0.000 2.431 63 D HA 0.398 5.038 4.640 -0.000 0.000 0.213 63 D C 0.657 176.940 176.300 -0.028 0.000 1.130 63 D CA 0.933 54.915 54.000 -0.029 0.000 0.834 63 D CB 0.343 41.130 40.800 -0.022 0.000 0.985 63 D HN 0.537 nan 8.370 nan 0.000 0.504 64 T N -0.021 114.511 114.554 -0.038 0.000 2.812 64 T HA 0.561 4.911 4.350 -0.000 0.000 0.282 64 T C -0.725 173.952 174.700 -0.039 0.000 0.990 64 T CA -0.629 61.450 62.100 -0.034 0.000 0.960 64 T CB 1.749 70.594 68.868 -0.038 0.000 0.948 64 T HN -0.152 nan 8.240 nan 0.000 0.438 65 S N 2.196 117.887 115.700 -0.016 0.000 2.478 65 S HA 0.626 5.095 4.470 -0.000 0.000 0.312 65 S C -0.357 174.267 174.600 0.040 0.000 1.094 65 S CA -0.674 57.529 58.200 0.004 0.000 1.081 65 S CB 1.194 64.402 63.200 0.013 0.000 1.007 65 S HN 0.505 nan 8.310 nan 0.000 0.475 66 V N 3.111 123.072 119.914 0.079 0.000 2.495 66 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 66 V C -0.100 176.215 176.094 0.368 0.000 1.031 66 V CA -0.614 61.788 62.300 0.170 0.000 0.871 66 V CB 1.956 33.817 31.823 0.064 0.000 0.988 66 V HN 0.851 nan 8.190 nan 0.000 0.432 67 S N 3.862 119.753 115.700 0.319 0.000 2.462 67 S HA 0.551 5.021 4.470 -0.000 0.000 0.294 67 S C -0.991 173.741 174.600 0.219 0.000 1.144 67 S CA -0.336 58.013 58.200 0.247 0.000 1.088 67 S CB 0.819 64.083 63.200 0.106 0.000 1.009 67 S HN 0.640 nan 8.310 nan 0.000 0.484 68 Y N 3.540 123.724 120.300 -0.192 0.000 2.331 68 Y HA 0.425 4.975 4.550 -0.000 0.000 0.338 68 Y C -0.464 175.171 175.900 -0.441 0.000 0.976 68 Y CA -0.781 56.943 58.100 -0.626 0.000 1.137 68 Y CB 0.620 38.219 38.460 -1.436 0.000 1.172 68 Y HN 0.351 nan 8.280 nan 0.000 0.478 69 K N 6.761 126.597 120.400 -0.940 0.000 2.265 69 K HA 0.201 4.520 4.320 -0.000 0.000 0.267 69 K C -1.344 174.751 176.600 -0.842 0.000 0.994 69 K CA -0.631 55.298 56.287 -0.597 0.000 0.860 69 K CB 1.099 33.418 32.500 -0.302 0.000 1.099 69 K HN 0.647 nan 8.250 nan 0.000 0.448 70 Y N 1.192 121.288 120.300 -0.340 0.000 2.411 70 Y HA -0.044 4.506 4.550 -0.000 0.000 0.333 70 Y C 1.523 177.351 175.900 -0.121 0.000 1.186 70 Y CA 0.199 58.164 58.100 -0.226 0.000 1.381 70 Y CB 0.398 38.820 38.460 -0.064 0.000 1.273 70 Y HN 0.543 nan 8.280 nan 0.000 0.546 71 T N -1.502 113.091 114.554 0.065 0.000 2.906 71 T HA -0.060 4.290 4.350 -0.000 0.000 0.320 71 T C 1.488 176.265 174.700 0.129 0.000 1.088 71 T CA -0.004 62.143 62.100 0.078 0.000 1.120 71 T CB 0.992 69.921 68.868 0.102 0.000 1.000 71 T HN 0.786 nan 8.240 nan 0.000 0.550 72 S N 1.559 117.309 115.700 0.084 0.000 2.392 72 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 72 S C 1.735 176.383 174.600 0.081 0.000 1.041 72 S CA 1.416 59.664 58.200 0.079 0.000 1.026 72 S CB -0.362 62.869 63.200 0.053 0.000 0.845 72 S HN 0.770 nan 8.310 nan 0.000 0.465 73 R N -1.144 119.406 120.500 0.084 0.000 2.432 73 R HA 0.223 4.563 4.340 -0.000 0.000 0.260 73 R C -0.400 175.926 176.300 0.042 0.000 0.935 73 R CA -0.332 55.798 56.100 0.051 0.000 1.080 73 R CB 0.129 30.447 30.300 0.030 0.000 1.155 73 R HN 0.452 nan 8.270 nan 0.000 0.531 74 Y N 1.216 121.517 120.300 0.001 0.000 2.511 74 Y HA 0.110 4.660 4.550 -0.000 0.000 0.332 74 Y C -0.307 175.531 175.900 -0.104 0.000 1.177 74 Y CA 0.000 58.090 58.100 -0.017 0.000 1.422 74 Y CB 0.677 39.170 38.460 0.055 0.000 1.271 74 Y HN -0.294 nan 8.280 nan 0.000 0.550 75 V N 7.942 127.404 119.914 -0.753 0.000 2.531 75 V HA 0.236 4.356 4.120 -0.000 0.000 0.301 75 V C -1.066 174.628 176.094 -0.668 0.000 1.034 75 V CA -1.018 60.969 62.300 -0.521 0.000 0.865 75 V CB 1.588 33.213 31.823 -0.331 0.000 0.995 75 V HN 0.592 nan 8.190 nan 0.000 0.424 76 L N 5.877 126.863 121.223 -0.396 0.000 2.287 76 L HA 0.479 4.819 4.340 -0.000 0.000 0.280 76 L C 0.384 177.131 176.870 -0.205 0.000 1.055 76 L CA 0.030 54.722 54.840 -0.246 0.000 0.863 76 L CB 0.244 42.200 42.059 -0.172 0.000 1.245 76 L HN 0.560 nan 8.230 nan 0.000 0.432 77 K N 3.390 123.681 120.400 -0.181 0.000 2.380 77 K HA 0.372 4.692 4.320 -0.000 0.000 0.267 77 K C 0.383 176.929 176.600 -0.091 0.000 0.990 77 K CA 0.048 56.258 56.287 -0.129 0.000 0.946 77 K CB 0.408 32.840 32.500 -0.113 0.000 0.937 77 K HN 0.764 nan 8.250 nan 0.000 0.491 78 A N 1.537 124.313 122.820 -0.073 0.000 2.580 78 A HA 0.210 4.530 4.320 -0.000 0.000 0.244 78 A C 1.346 178.906 177.584 -0.041 0.000 1.045 78 A CA 0.949 52.955 52.037 -0.051 0.000 0.761 78 A CB -1.072 17.904 19.000 -0.040 0.000 0.962 78 A HN 0.959 nan 8.150 nan 0.000 0.512 79 G N 1.223 110.003 108.800 -0.033 0.000 2.184 79 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.264 79 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.264 79 G C 0.256 175.143 174.900 -0.023 0.000 0.975 79 G CA 0.634 45.721 45.100 -0.023 0.000 0.642 79 G HN 0.917 nan 8.290 nan 0.000 0.536 80 Q N 0.694 120.475 119.800 -0.032 0.000 2.260 80 Q HA 0.610 4.950 4.340 -0.000 0.000 0.238 80 Q C 0.642 176.633 176.000 -0.015 0.000 0.948 80 Q CA 0.616 56.404 55.803 -0.025 0.000 0.895 80 Q CB 1.445 30.160 28.738 -0.038 0.000 1.218 80 Q HN 0.706 nan 8.270 nan 0.000 0.470 81 T N -2.884 111.671 114.554 0.000 0.000 2.908 81 T HA 0.699 5.049 4.350 -0.000 0.000 0.290 81 T C -0.781 173.938 174.700 0.032 0.000 1.034 81 T CA -0.872 61.231 62.100 0.005 0.000 1.010 81 T CB 1.670 70.534 68.868 -0.006 0.000 1.068 81 T HN 0.306 nan 8.240 nan 0.000 0.481 82 V N 1.884 121.816 119.914 0.030 0.000 2.577 82 V HA 0.674 4.794 4.120 -0.000 0.000 0.303 82 V C -0.854 175.230 176.094 -0.017 0.000 1.042 82 V CA -0.239 62.095 62.300 0.057 0.000 0.872 82 V CB 2.082 33.970 31.823 0.110 0.000 0.998 82 V HN 1.224 nan 8.190 nan 0.000 0.423 83 T N 8.146 122.667 114.554 -0.055 0.000 2.797 83 T HA 0.599 4.949 4.350 -0.000 0.000 0.279 83 T C -0.497 174.059 174.700 -0.240 0.000 0.991 83 T CA -0.322 61.644 62.100 -0.223 0.000 0.979 83 T CB 1.114 69.723 68.868 -0.432 0.000 0.943 83 T HN 0.477 nan 8.240 nan 0.000 0.444 84 I N 3.186 123.588 120.570 -0.281 0.000 2.330 84 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 84 I C -0.633 175.412 176.117 -0.119 0.000 1.001 84 I CA -1.173 59.980 61.300 -0.245 0.000 1.193 84 I CB 0.606 38.327 38.000 -0.464 0.000 1.345 84 I HN 0.670 nan 8.210 nan 0.000 0.461 85 W N 4.221 125.578 121.300 0.095 0.000 2.448 85 W HA 0.686 5.346 4.660 -0.001 0.000 0.339 85 W C 0.440 177.060 176.519 0.168 0.000 1.124 85 W CA -0.562 56.872 57.345 0.149 0.000 1.262 85 W CB 1.005 30.519 29.460 0.090 0.000 1.251 85 W HN 0.559 nan 8.180 nan 0.000 0.597 86 A N 1.365 124.405 122.820 0.367 0.000 2.407 86 A HA 0.501 4.821 4.320 -0.000 0.000 0.248 86 A C 1.236 178.938 177.584 0.196 0.000 1.082 86 A CA 0.202 52.364 52.037 0.208 0.000 0.785 86 A CB 0.417 19.456 19.000 0.065 0.000 1.020 86 A HN 1.012 nan 8.150 nan 0.000 0.489 87 A N 1.796 124.703 122.820 0.144 0.000 2.131 87 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 87 A C 1.409 179.032 177.584 0.064 0.000 1.158 87 A CA 1.726 53.830 52.037 0.112 0.000 0.665 87 A CB -0.516 18.541 19.000 0.094 0.000 0.795 87 A HN 0.996 nan 8.150 nan 0.000 0.460 88 N N -1.134 117.595 118.700 0.049 0.000 2.200 88 N HA 0.307 5.047 4.740 -0.000 0.000 0.224 88 N C 0.884 176.405 175.510 0.020 0.000 1.179 88 N CA 0.657 53.719 53.050 0.021 0.000 0.877 88 N CB -0.119 38.371 38.487 0.004 0.000 1.072 88 N HN 0.182 nan 8.380 nan 0.000 0.519 89 A N 0.400 123.254 122.820 0.057 0.000 2.209 89 A HA 0.380 4.700 4.320 -0.000 0.000 0.212 89 A C 1.701 179.277 177.584 -0.013 0.000 1.158 89 A CA 0.691 52.773 52.037 0.075 0.000 0.742 89 A CB -0.934 18.224 19.000 0.263 0.000 0.790 89 A HN 0.628 nan 8.150 nan 0.000 0.472 90 G N -1.702 107.072 108.800 -0.043 0.000 2.148 90 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.254 90 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.254 90 G C 0.157 174.950 174.900 -0.178 0.000 0.981 90 G CA 0.314 45.361 45.100 -0.088 0.000 0.670 90 G HN 0.806 nan 8.290 nan 0.000 0.528 91 V N 0.561 120.309 119.914 -0.276 0.000 2.481 91 V HA 0.689 4.809 4.120 -0.000 0.000 0.286 91 V C 0.907 176.816 176.094 -0.308 0.000 1.042 91 V CA 0.227 62.236 62.300 -0.484 0.000 0.928 91 V CB 1.755 32.870 31.823 -1.179 0.000 0.986 91 V HN 0.375 nan 8.190 nan 0.000 0.462 92 T N 3.797 118.197 114.554 -0.256 0.000 2.856 92 T HA 0.561 4.911 4.350 -0.000 0.000 0.292 92 T C 0.300 174.932 174.700 -0.113 0.000 0.980 92 T CA -0.130 61.887 62.100 -0.139 0.000 1.091 92 T CB 0.784 69.591 68.868 -0.100 0.000 0.936 92 T HN 1.062 nan 8.240 nan 0.000 0.503 93 A N 3.984 126.783 122.820 -0.036 0.000 2.566 93 A HA 0.363 4.683 4.320 -0.000 0.000 0.245 93 A C 0.778 178.374 177.584 0.020 0.000 1.056 93 A CA 0.132 52.180 52.037 0.020 0.000 0.757 93 A CB -0.110 18.919 19.000 0.050 0.000 0.979 93 A HN 0.761 nan 8.150 nan 0.000 0.508 94 S N 4.322 120.051 115.700 0.048 0.000 2.204 94 S HA 0.475 4.945 4.470 -0.000 0.000 0.178 94 S C -2.753 171.898 174.600 0.085 0.000 1.493 94 S CA -1.251 56.978 58.200 0.048 0.000 1.266 94 S CB -0.179 63.039 63.200 0.029 0.000 1.232 94 S HN 0.552 nan 8.310 nan 0.000 0.406 95 P HA 0.109 nan 4.420 nan 0.000 0.265 95 P C -1.847 175.519 177.300 0.110 0.000 1.187 95 P CA -0.727 62.456 63.100 0.138 0.000 0.766 95 P CB 0.271 32.051 31.700 0.135 0.000 0.820 96 P HA 0.006 nan 4.420 nan 0.000 0.267 96 P C 0.757 178.222 177.300 0.276 0.000 1.289 96 P CA 0.477 63.738 63.100 0.269 0.000 0.866 96 P CB 0.091 31.872 31.700 0.137 0.000 1.309 97 T N -3.921 110.729 114.554 0.161 0.000 3.067 97 T HA 0.070 4.419 4.350 -0.000 0.000 0.261 97 T C 0.395 175.182 174.700 0.146 0.000 1.110 97 T CA 0.377 62.558 62.100 0.135 0.000 1.113 97 T CB -0.175 68.743 68.868 0.084 0.000 0.917 97 T HN -0.026 nan 8.240 nan 0.000 0.499 98 D N 0.834 121.339 120.400 0.176 0.000 2.736 98 D HA 0.455 5.095 4.640 -0.000 0.000 0.243 98 D C -0.850 175.589 176.300 0.232 0.000 1.304 98 D CA -0.399 53.758 54.000 0.262 0.000 0.934 98 D CB 2.230 43.219 40.800 0.316 0.000 1.382 98 D HN 0.254 nan 8.370 nan 0.000 0.571 99 L N 1.342 122.694 121.223 0.216 0.000 2.286 99 L HA 0.642 4.982 4.340 -0.000 0.000 0.265 99 L C -0.077 176.922 176.870 0.216 0.000 1.012 99 L CA -1.116 53.814 54.840 0.150 0.000 0.818 99 L CB 2.072 44.145 42.059 0.024 0.000 1.337 99 L HN 0.185 nan 8.230 nan 0.000 0.438 100 I N 0.333 121.010 120.570 0.177 0.000 2.389 100 I HA 0.167 4.337 4.170 -0.000 0.000 0.288 100 I C -1.005 175.269 176.117 0.261 0.000 0.999 100 I CA -0.362 61.075 61.300 0.228 0.000 1.129 100 I CB 1.887 39.994 38.000 0.179 0.000 1.288 100 I HN 0.541 nan 8.210 nan 0.000 0.444 101 W N 7.641 128.986 121.300 0.075 0.000 2.585 101 W HA 0.152 4.812 4.660 -0.000 0.000 0.337 101 W C 0.442 177.036 176.519 0.124 0.000 1.226 101 W CA -0.934 56.475 57.345 0.106 0.000 1.463 101 W CB 0.236 29.724 29.460 0.047 0.000 1.458 101 W HN 0.393 nan 8.180 nan 0.000 0.458 102 K N 6.554 127.233 120.400 0.465 0.000 2.453 102 K HA -0.091 4.229 4.320 -0.000 0.000 0.280 102 K C 0.968 177.707 176.600 0.230 0.000 1.045 102 K CA 0.954 57.408 56.287 0.279 0.000 1.059 102 K CB 0.033 32.655 32.500 0.204 0.000 0.901 102 K HN 0.594 nan 8.250 nan 0.000 0.475 103 N N 2.022 120.795 118.700 0.123 0.000 2.936 103 N HA -0.187 4.553 4.740 -0.000 0.000 0.236 103 N C -1.106 174.383 175.510 -0.035 0.000 0.930 103 N CA 0.898 53.978 53.050 0.050 0.000 0.966 103 N CB -0.583 37.940 38.487 0.059 0.000 1.090 103 N HN 0.645 nan 8.380 nan 0.000 0.592 104 Q N 1.187 120.917 119.800 -0.116 0.000 2.307 104 Q HA 0.392 4.732 4.340 -0.000 0.000 0.262 104 Q C 0.069 175.958 176.000 -0.185 0.000 0.961 104 Q CA -0.220 55.381 55.803 -0.336 0.000 0.882 104 Q CB 1.243 29.349 28.738 -1.053 0.000 1.264 104 Q HN 0.170 nan 8.270 nan 0.000 0.446 105 N N 0.184 118.807 118.700 -0.129 0.000 2.482 105 N HA 0.196 4.936 4.740 -0.000 0.000 0.279 105 N C -0.064 175.416 175.510 -0.050 0.000 1.182 105 N CA -0.328 52.685 53.050 -0.061 0.000 0.969 105 N CB 1.162 39.626 38.487 -0.038 0.000 1.201 105 N HN 0.414 nan 8.380 nan 0.000 0.523 106 S N -0.129 115.528 115.700 -0.072 0.000 2.559 106 S HA -0.020 4.450 4.470 -0.000 0.000 0.282 106 S C 0.549 175.108 174.600 -0.068 0.000 1.336 106 S CA -0.004 58.087 58.200 -0.182 0.000 1.037 106 S CB 0.128 63.197 63.200 -0.217 0.000 0.853 106 S HN 0.670 nan 8.310 nan 0.000 0.523 107 W N 2.484 123.736 121.300 -0.080 0.000 3.127 107 W HA 0.595 5.255 4.660 -0.000 0.000 0.344 107 W C 0.615 177.099 176.519 -0.059 0.000 1.151 107 W CA -0.165 57.134 57.345 -0.078 0.000 1.765 107 W CB -0.998 28.408 29.460 -0.090 0.000 1.085 107 W HN 1.022 nan 8.180 nan 0.000 0.596 108 G N 2.322 111.016 108.800 -0.177 0.000 2.880 108 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.686 108 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.686 108 G C 0.346 175.258 174.900 0.019 0.000 1.505 108 G CA -0.058 44.989 45.100 -0.089 0.000 1.057 108 G HN 0.843 nan 8.290 nan 0.000 0.599 109 T N -0.569 113.975 114.554 -0.017 0.000 2.663 109 T HA 0.516 4.866 4.350 -0.000 0.000 0.325 109 T C 2.121 176.865 174.700 0.073 0.000 1.059 109 T CA 1.388 63.509 62.100 0.034 0.000 1.039 109 T CB 0.879 69.747 68.868 0.001 0.000 0.996 109 T HN 2.735 nan 8.240 nan 0.000 0.539 110 G N -0.062 108.777 108.800 0.066 0.000 2.196 110 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.268 110 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.268 110 G C -0.004 174.932 174.900 0.061 0.000 0.975 110 G CA 0.387 45.518 45.100 0.052 0.000 0.648 110 G HN 0.895 nan 8.290 nan 0.000 0.538 111 E N 0.924 121.189 120.200 0.107 0.000 2.115 111 E HA 0.311 4.661 4.350 -0.000 0.000 0.282 111 E C -0.601 176.003 176.600 0.007 0.000 0.987 111 E CA -0.569 55.876 56.400 0.075 0.000 0.797 111 E CB 1.018 30.808 29.700 0.151 0.000 1.086 111 E HN 0.288 nan 8.360 nan 0.000 0.397 112 D N 2.221 122.602 120.400 -0.031 0.000 2.363 112 D HA 0.078 4.718 4.640 -0.000 0.000 0.263 112 D C -0.746 175.471 176.300 -0.138 0.000 1.258 112 D CA 0.224 54.189 54.000 -0.059 0.000 0.907 112 D CB 0.423 41.196 40.800 -0.045 0.000 1.107 112 D HN -0.015 nan 8.370 nan 0.000 0.495 113 V N 3.862 123.666 119.914 -0.184 0.000 2.815 113 V HA 0.489 4.608 4.120 -0.000 0.000 0.314 113 V C 0.009 175.979 176.094 -0.207 0.000 1.064 113 V CA -0.880 61.228 62.300 -0.321 0.000 0.952 113 V CB 2.048 33.494 31.823 -0.628 0.000 1.020 113 V HN 0.377 nan 8.190 nan 0.000 0.439 114 K N 2.148 122.426 120.400 -0.204 0.000 2.482 114 K HA 0.758 5.078 4.320 -0.000 0.000 0.251 114 K C -2.050 174.489 176.600 -0.100 0.000 0.936 114 K CA -0.459 55.758 56.287 -0.116 0.000 0.791 114 K CB 2.302 34.754 32.500 -0.081 0.000 1.213 114 K HN 0.471 nan 8.250 nan 0.000 0.428 115 V N 5.433 125.317 119.914 -0.050 0.000 2.495 115 V HA 0.494 4.614 4.120 -0.000 0.000 0.298 115 V C -0.681 175.424 176.094 0.019 0.000 1.031 115 V CA -0.848 61.448 62.300 -0.006 0.000 0.871 115 V CB 1.526 33.362 31.823 0.023 0.000 0.988 115 V HN 0.650 nan 8.190 nan 0.000 0.432 116 I N 5.303 125.894 120.570 0.036 0.000 2.474 116 I HA 0.517 4.687 4.170 -0.000 0.000 0.294 116 I C -0.720 175.438 176.117 0.068 0.000 1.005 116 I CA -0.492 60.830 61.300 0.038 0.000 1.113 116 I CB 1.820 39.833 38.000 0.021 0.000 1.289 116 I HN 0.403 nan 8.210 nan 0.000 0.436 117 L N 6.830 128.095 121.223 0.071 0.000 2.325 117 L HA 0.569 4.909 4.340 -0.000 0.000 0.281 117 L C -0.883 176.005 176.870 0.029 0.000 1.004 117 L CA -0.272 54.637 54.840 0.115 0.000 0.823 117 L CB 0.761 42.926 42.059 0.177 0.000 1.236 117 L HN 0.472 nan 8.230 nan 0.000 0.415 118 K N 3.473 123.873 120.400 -0.000 0.000 2.292 118 K HA 0.424 4.743 4.320 -0.000 0.000 0.257 118 K C -0.461 175.909 176.600 -0.383 0.000 0.940 118 K CA -0.844 55.355 56.287 -0.148 0.000 0.811 118 K CB 1.431 33.878 32.500 -0.088 0.000 1.120 118 K HN 0.752 nan 8.250 nan 0.000 0.428 119 N N -0.213 118.050 118.700 -0.728 0.000 2.285 119 N HA -0.073 4.667 4.740 -0.000 0.000 0.262 119 N C 0.199 175.195 175.510 -0.857 0.000 1.299 119 N CA -0.452 51.706 53.050 -1.486 0.000 0.930 119 N CB 0.180 37.896 38.487 -1.284 0.000 1.157 119 N HN 0.403 nan 8.380 nan 0.000 0.532 120 S N -2.285 112.936 115.700 -0.799 0.000 3.033 120 S HA 0.071 4.540 4.470 -0.000 0.000 0.258 120 S C 0.040 174.554 174.600 -0.143 0.000 1.207 120 S CA -0.252 57.827 58.200 -0.203 0.000 1.248 120 S CB -0.678 62.575 63.200 0.089 0.000 0.932 120 S HN 0.571 nan 8.310 nan 0.000 0.472 121 Q N -0.550 119.134 119.800 -0.193 0.000 1.921 121 Q HA 0.215 4.555 4.340 -0.000 0.000 0.192 121 Q C 1.155 177.086 176.000 -0.115 0.000 0.755 121 Q CA 0.533 56.261 55.803 -0.124 0.000 0.904 121 Q CB 0.675 29.338 28.738 -0.125 0.000 1.222 121 Q HN 0.759 nan 8.270 nan 0.000 0.417 122 G N 2.191 110.909 108.800 -0.136 0.000 2.184 122 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.264 122 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.264 122 G C 0.038 174.873 174.900 -0.108 0.000 0.975 122 G CA 0.866 45.906 45.100 -0.101 0.000 0.642 122 G HN 0.420 nan 8.290 nan 0.000 0.536 123 E N 0.885 121.001 120.200 -0.141 0.000 2.227 123 E HA 0.607 4.957 4.350 -0.000 0.000 0.282 123 E C -0.003 176.505 176.600 -0.152 0.000 1.015 123 E CA -0.844 55.481 56.400 -0.125 0.000 0.823 123 E CB 1.531 31.162 29.700 -0.114 0.000 1.081 123 E HN 0.445 nan 8.360 nan 0.000 0.396 124 E N 1.109 121.248 120.200 -0.102 0.000 2.437 124 E HA 0.005 4.355 4.350 -0.000 0.000 0.263 124 E C 0.383 176.924 176.600 -0.099 0.000 1.030 124 E CA 0.369 56.717 56.400 -0.087 0.000 0.934 124 E CB 1.019 30.691 29.700 -0.047 0.000 0.943 124 E HN 0.572 nan 8.360 nan 0.000 0.444 125 V N -1.416 118.450 119.914 -0.080 0.000 3.440 125 V HA 0.654 4.774 4.120 -0.000 0.000 0.301 125 V C -0.195 175.909 176.094 0.017 0.000 1.555 125 V CA 0.175 62.444 62.300 -0.052 0.000 1.095 125 V CB 0.157 31.913 31.823 -0.112 0.000 0.936 125 V HN 0.606 nan 8.190 nan 0.000 0.452 126 A N 0.143 122.975 122.820 0.020 0.000 2.571 126 A HA 0.750 5.070 4.320 -0.000 0.000 0.296 126 A C -1.333 176.271 177.584 0.034 0.000 1.005 126 A CA 0.036 52.098 52.037 0.041 0.000 0.682 126 A CB 1.437 20.483 19.000 0.077 0.000 1.292 126 A HN 0.666 nan 8.150 nan 0.000 0.420 127 Q N 0.458 120.275 119.800 0.030 0.000 2.386 127 Q HA 0.702 5.042 4.340 -0.000 0.000 0.274 127 Q C -1.523 174.489 176.000 0.020 0.000 1.011 127 Q CA -0.628 55.188 55.803 0.021 0.000 0.867 127 Q CB 1.940 30.683 28.738 0.008 0.000 1.409 127 Q HN 0.913 nan 8.270 nan 0.000 0.395 128 R N 1.805 122.314 120.500 0.015 0.000 2.548 128 R HA 0.543 4.883 4.340 -0.000 0.000 0.280 128 R C -1.832 174.465 176.300 -0.005 0.000 1.061 128 R CA -0.274 55.833 56.100 0.012 0.000 0.915 128 R CB 2.155 32.470 30.300 0.026 0.000 1.210 128 R HN 0.667 nan 8.270 nan 0.000 0.442 129 S N 1.865 117.560 115.700 -0.008 0.000 2.605 129 S HA 0.214 4.684 4.470 -0.000 0.000 0.308 129 S C -0.401 174.190 174.600 -0.015 0.000 1.113 129 S CA -0.518 57.669 58.200 -0.023 0.000 1.049 129 S CB 1.873 65.059 63.200 -0.024 0.000 1.001 129 S HN 0.593 nan 8.310 nan 0.000 0.480 130 T N 2.709 117.250 114.554 -0.021 0.000 2.899 130 T HA 0.640 4.990 4.350 -0.000 0.000 0.295 130 T C -0.177 174.519 174.700 -0.006 0.000 1.033 130 T CA -0.087 62.012 62.100 -0.002 0.000 1.084 130 T CB 0.254 69.130 68.868 0.014 0.000 0.979 130 T HN 0.378 nan 8.240 nan 0.000 0.532 131 V N 0.000 119.917 119.914 0.005 0.000 2.409 131 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 131 V CA 0.000 62.302 62.300 0.003 0.000 1.235 131 V CB 0.000 31.823 31.823 0.001 0.000 1.184 131 V HN 0.000 nan 8.190 nan 0.000 0.556