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 1sks_1_B 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 0.000 176.542 176.600 -0.096 0.000 0.988 3 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 3 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 4 I N 3.282 123.767 120.570 -0.141 0.000 2.496 4 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 4 I C 0.287 176.173 176.117 -0.384 0.000 1.080 4 I CA -0.225 60.933 61.300 -0.237 0.000 1.404 4 I CB 0.555 38.397 38.000 -0.264 0.000 1.403 4 I HN 0.007 nan 8.210 nan 0.000 0.539 5 I N 6.229 126.608 120.570 -0.317 0.000 2.395 5 I HA 0.135 4.305 4.170 -0.000 0.000 0.289 5 I C 0.004 175.911 176.117 -0.350 0.000 1.023 5 I CA -0.433 60.697 61.300 -0.284 0.000 1.350 5 I CB 0.419 38.324 38.000 -0.158 0.000 1.409 5 I HN 0.448 nan 8.210 nan 0.000 0.507 6 H N 7.450 126.520 119.070 0.000 0.000 2.597 6 H HA 0.427 4.983 4.556 -0.000 0.000 0.303 6 H C -0.218 175.126 175.328 0.026 0.000 1.057 6 H CA -0.415 55.654 56.048 0.034 0.000 1.261 6 H CB 0.965 30.759 29.762 0.053 0.000 1.397 6 H HN 0.377 nan 8.280 nan 0.000 0.461 7 L N 2.203 123.499 121.223 0.122 0.000 2.454 7 L HA 0.429 4.769 4.340 -0.000 0.000 0.256 7 L C 1.040 177.978 176.870 0.113 0.000 1.136 7 L CA -0.555 54.339 54.840 0.090 0.000 0.804 7 L CB 1.141 43.248 42.059 0.080 0.000 1.181 7 L HN 0.609 nan 8.230 nan 0.000 0.469 8 T N -4.934 109.688 114.554 0.114 0.000 2.865 8 T HA 0.253 4.603 4.350 -0.000 0.000 0.294 8 T C 0.227 175.000 174.700 0.121 0.000 1.119 8 T CA -0.791 61.364 62.100 0.092 0.000 1.007 8 T CB 1.759 70.666 68.868 0.066 0.000 1.225 8 T HN 0.429 nan 8.240 nan 0.000 0.515 9 D N 0.617 121.063 120.400 0.076 0.000 2.116 9 D HA -0.115 4.525 4.640 -0.000 0.000 0.193 9 D C 1.405 177.766 176.300 0.101 0.000 0.998 9 D CA 1.438 55.476 54.000 0.065 0.000 0.836 9 D CB -0.088 40.727 40.800 0.025 0.000 0.951 9 D HN 0.603 nan 8.370 nan 0.000 0.449 10 D N -0.373 120.074 120.400 0.079 0.000 2.269 10 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 10 D C 1.863 178.214 176.300 0.085 0.000 0.963 10 D CA 0.629 54.673 54.000 0.074 0.000 0.864 10 D CB 0.024 40.852 40.800 0.047 0.000 0.936 10 D HN 0.220 nan 8.370 nan 0.000 0.505 11 S N -0.908 114.849 115.700 0.095 0.000 2.556 11 S HA 0.023 4.493 4.470 -0.000 0.000 0.216 11 S C 1.682 176.324 174.600 0.069 0.000 0.970 11 S CA -0.530 57.708 58.200 0.064 0.000 0.912 11 S CB -0.322 62.901 63.200 0.039 0.000 0.790 11 S HN 0.088 nan 8.310 nan 0.000 0.504 12 F N 3.317 123.255 119.950 -0.021 0.000 2.046 12 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 12 F C 2.318 178.084 175.800 -0.057 0.000 1.123 12 F CA 2.187 60.159 58.000 -0.046 0.000 1.199 12 F CB -0.453 38.544 39.000 -0.004 0.000 0.972 12 F HN 0.209 nan 8.300 nan 0.000 0.474 13 D N -0.346 120.183 120.400 0.214 0.000 2.126 13 D HA -0.247 4.393 4.640 -0.000 0.000 0.190 13 D C 2.204 178.483 176.300 -0.034 0.000 1.001 13 D CA 2.630 56.695 54.000 0.108 0.000 0.841 13 D CB -0.348 40.523 40.800 0.118 0.000 0.949 13 D HN 0.479 nan 8.370 nan 0.000 0.446 14 T N -2.260 112.273 114.554 -0.034 0.000 2.896 14 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 14 T C 1.652 176.284 174.700 -0.114 0.000 1.050 14 T CA 0.914 62.980 62.100 -0.057 0.000 1.140 14 T CB -0.081 68.772 68.868 -0.027 0.000 0.877 14 T HN -0.069 nan 8.240 nan 0.000 0.457 15 D N 0.566 120.869 120.400 -0.161 0.000 2.224 15 D HA 0.044 4.684 4.640 -0.000 0.000 0.205 15 D C 1.968 178.077 176.300 -0.318 0.000 0.965 15 D CA 0.716 54.593 54.000 -0.205 0.000 0.852 15 D CB 0.414 41.098 40.800 -0.193 0.000 0.947 15 D HN 0.388 nan 8.370 nan 0.000 0.494 16 V N 0.007 119.624 119.914 -0.495 0.000 3.001 16 V HA 0.024 4.144 4.120 -0.000 0.000 0.228 16 V C 2.423 178.254 176.094 -0.438 0.000 1.204 16 V CA 0.081 61.993 62.300 -0.646 0.000 1.247 16 V CB -0.214 30.798 31.823 -1.352 0.000 1.093 16 V HN 0.018 nan 8.190 nan 0.000 0.504 17 L N 0.239 121.238 121.223 -0.372 0.000 2.265 17 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 17 L C 1.270 178.113 176.870 -0.045 0.000 1.117 17 L CA 1.567 56.339 54.840 -0.115 0.000 0.782 17 L CB -0.424 41.643 42.059 0.012 0.000 0.914 17 L HN 0.332 nan 8.230 nan 0.000 0.441 18 K N -0.486 119.870 120.400 -0.074 0.000 2.934 18 K HA 0.341 4.661 4.320 -0.000 0.000 0.210 18 K C 0.755 177.324 176.600 -0.052 0.000 1.122 18 K CA -0.003 56.261 56.287 -0.038 0.000 1.033 18 K CB 1.035 33.521 32.500 -0.023 0.000 0.779 18 K HN 0.027 nan 8.250 nan 0.000 0.459 19 A N 0.761 123.539 122.820 -0.070 0.000 2.308 19 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 19 A C -0.290 177.272 177.584 -0.037 0.000 1.216 19 A CA -0.055 51.941 52.037 -0.067 0.000 0.864 19 A CB -0.148 18.790 19.000 -0.104 0.000 0.902 19 A HN 0.479 nan 8.150 nan 0.000 0.499 20 D N -0.441 119.948 120.400 -0.019 0.000 3.284 20 D HA 0.146 4.786 4.640 -0.000 0.000 0.205 20 D C 0.356 176.652 176.300 -0.007 0.000 1.175 20 D CA 2.089 56.086 54.000 -0.005 0.000 0.970 20 D CB -0.940 39.857 40.800 -0.005 0.000 0.803 20 D HN 1.035 nan 8.370 nan 0.000 0.386 21 G N -0.213 108.587 108.800 0.000 0.000 2.350 21 G HA2 0.561 4.521 3.960 -0.000 0.000 0.305 21 G HA3 0.561 4.521 3.960 -0.000 0.000 0.305 21 G C -1.001 173.904 174.900 0.009 0.000 1.479 21 G CA -0.347 44.753 45.100 -0.000 0.000 0.949 21 G HN 0.708 nan 8.290 nan 0.000 0.651 22 A N 0.454 123.279 122.820 0.009 0.000 2.409 22 A HA 0.660 4.980 4.320 -0.000 0.000 0.262 22 A C 0.099 177.692 177.584 0.015 0.000 1.113 22 A CA -0.024 52.022 52.037 0.016 0.000 0.790 22 A CB 0.018 19.018 19.000 -0.001 0.000 1.046 22 A HN 0.904 nan 8.150 nan 0.000 0.496 23 I N 3.380 123.978 120.570 0.047 0.000 2.466 23 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 23 I C -0.773 175.401 176.117 0.095 0.000 1.026 23 I CA -0.631 60.687 61.300 0.029 0.000 1.078 23 I CB 1.396 39.376 38.000 -0.033 0.000 1.249 23 I HN 0.577 nan 8.210 nan 0.000 0.429 24 L N 8.281 129.528 121.223 0.041 0.000 2.264 24 L HA 0.500 4.840 4.340 -0.000 0.000 0.287 24 L C -0.563 176.342 176.870 0.057 0.000 1.039 24 L CA -0.178 54.705 54.840 0.072 0.000 0.829 24 L CB 1.142 43.211 42.059 0.018 0.000 1.211 24 L HN 0.308 nan 8.230 nan 0.000 0.427 25 V N 4.035 124.033 119.914 0.139 0.000 2.481 25 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 25 V C -0.514 175.601 176.094 0.035 0.000 1.042 25 V CA -0.556 61.766 62.300 0.036 0.000 0.928 25 V CB 1.679 33.544 31.823 0.071 0.000 0.986 25 V HN 0.791 nan 8.190 nan 0.000 0.462 26 D N 3.053 123.417 120.400 -0.060 0.000 2.462 26 D HA 0.408 5.047 4.640 -0.000 0.000 0.245 26 D C -0.998 175.346 176.300 0.073 0.000 1.122 26 D CA -0.348 53.681 54.000 0.049 0.000 0.864 26 D CB 0.713 41.528 40.800 0.024 0.000 1.098 26 D HN 0.229 nan 8.370 nan 0.000 0.541 27 F N 4.805 124.872 119.950 0.196 0.000 2.424 27 F HA 0.424 4.951 4.527 -0.000 0.000 0.356 27 F C 0.271 176.189 175.800 0.197 0.000 1.110 27 F CA -0.478 57.625 58.000 0.171 0.000 1.161 27 F CB 0.513 39.566 39.000 0.088 0.000 1.115 27 F HN 0.307 nan 8.300 nan 0.000 0.507 28 W N 1.940 123.269 121.300 0.049 0.000 3.060 28 W HA 0.911 5.571 4.660 -0.000 0.000 0.346 28 W C -1.882 174.525 176.519 -0.187 0.000 1.194 28 W CA -2.136 55.166 57.345 -0.072 0.000 1.105 28 W CB 1.384 30.796 29.460 -0.079 0.000 1.487 28 W HN 0.634 nan 8.180 nan 0.000 0.592 29 A N 0.731 123.351 122.820 -0.333 0.000 2.517 29 A HA 0.406 4.726 4.320 -0.000 0.000 0.297 29 A C 0.279 177.539 177.584 -0.540 0.000 1.050 29 A CA -0.199 51.337 52.037 -0.835 0.000 0.694 29 A CB 1.921 20.047 19.000 -1.457 0.000 1.277 29 A HN 0.723 nan 8.150 nan 0.000 0.400 30 E N 1.454 121.384 120.200 -0.450 0.000 2.209 30 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 30 E C 1.069 177.666 176.600 -0.004 0.000 0.993 30 E CA 2.451 58.832 56.400 -0.032 0.000 0.819 30 E CB -0.002 29.719 29.700 0.036 0.000 0.745 30 E HN 0.768 nan 8.360 nan 0.000 0.477 31 W N -0.950 120.395 121.300 0.075 0.000 3.325 31 W HA 0.347 5.007 4.660 -0.000 0.000 0.370 31 W C -0.288 176.270 176.519 0.064 0.000 1.169 31 W CA -0.769 56.611 57.345 0.058 0.000 1.874 31 W CB -1.207 28.270 29.460 0.028 0.000 1.076 31 W HN 0.032 nan 8.180 nan 0.000 0.684 32 C N 2.492 121.807 119.300 0.025 0.000 2.303 32 C HA 0.656 5.116 4.460 -0.000 0.000 0.326 32 C C 1.992 177.032 174.990 0.084 0.000 1.285 32 C CA 0.449 59.514 59.018 0.079 0.000 1.675 32 C CB 0.619 28.291 27.740 -0.115 0.000 2.289 32 C HN 0.510 nan 8.230 nan 0.000 0.512 33 G N 5.837 114.700 108.800 0.106 0.000 2.453 33 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.215 33 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.215 33 G C -0.714 174.214 174.900 0.047 0.000 1.201 33 G CA 1.160 46.304 45.100 0.074 0.000 0.784 33 G HN 0.655 nan 8.290 nan 0.000 0.545 34 P HA -0.072 nan 4.420 nan 0.000 0.216 34 P C 1.956 179.266 177.300 0.017 0.000 1.150 34 P CA 1.055 64.171 63.100 0.026 0.000 0.843 34 P CB -0.130 31.588 31.700 0.030 0.000 0.787 35 C N -0.502 118.814 119.300 0.028 0.000 2.413 35 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 35 C C 2.567 177.548 174.990 -0.015 0.000 1.228 35 C CA 0.945 59.982 59.018 0.032 0.000 1.731 35 C CB -1.427 26.370 27.740 0.094 0.000 2.042 35 C HN 0.278 nan 8.230 nan 0.000 0.468 36 K N -0.203 120.197 120.400 0.000 0.000 2.360 36 K HA -0.073 4.247 4.320 -0.000 0.000 0.201 36 K C 2.013 178.589 176.600 -0.039 0.000 1.046 36 K CA 1.054 57.323 56.287 -0.030 0.000 0.945 36 K CB -0.138 32.366 32.500 0.007 0.000 0.750 36 K HN 0.500 nan 8.250 nan 0.000 0.464 37 M N -0.003 119.583 119.600 -0.023 0.000 2.123 37 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 37 M C 2.114 178.391 176.300 -0.039 0.000 1.069 37 M CA 1.347 56.633 55.300 -0.023 0.000 1.133 37 M CB 0.014 32.609 32.600 -0.009 0.000 1.356 37 M HN 0.193 nan 8.290 nan 0.000 0.415 38 I N -0.074 120.467 120.570 -0.048 0.000 3.059 38 I HA -0.088 4.082 4.170 -0.000 0.000 0.270 38 I C 2.232 178.293 176.117 -0.094 0.000 1.238 38 I CA 0.339 61.604 61.300 -0.059 0.000 1.478 38 I CB -0.045 37.925 38.000 -0.050 0.000 1.097 38 I HN 0.189 nan 8.210 nan 0.000 0.455 39 A N 2.189 124.931 122.820 -0.131 0.000 1.873 39 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 39 A C -0.117 177.385 177.584 -0.136 0.000 1.193 39 A CA 2.034 53.956 52.037 -0.192 0.000 0.629 39 A CB -2.096 16.755 19.000 -0.249 0.000 0.826 39 A HN 0.341 nan 8.150 nan 0.000 0.447 40 P HA -0.149 nan 4.420 nan 0.000 0.215 40 P C 1.343 178.609 177.300 -0.057 0.000 1.153 40 P CA 1.014 64.073 63.100 -0.068 0.000 0.853 40 P CB -0.129 31.541 31.700 -0.049 0.000 0.788 41 I N -0.909 119.628 120.570 -0.054 0.000 2.091 41 I HA -0.226 3.944 4.170 -0.000 0.000 0.239 41 I C 2.416 178.504 176.117 -0.048 0.000 1.061 41 I CA 1.663 62.938 61.300 -0.041 0.000 1.317 41 I CB -1.827 36.150 38.000 -0.039 0.000 1.031 41 I HN -0.021 nan 8.210 nan 0.000 0.401 42 L N 0.463 121.643 121.223 -0.071 0.000 2.081 42 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 42 L C 2.353 179.181 176.870 -0.071 0.000 1.080 42 L CA 1.461 56.252 54.840 -0.080 0.000 0.754 42 L CB -0.752 41.241 42.059 -0.110 0.000 0.893 42 L HN 0.318 nan 8.230 nan 0.000 0.433 43 D N 0.069 120.426 120.400 -0.071 0.000 2.133 43 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 43 D C 2.024 178.307 176.300 -0.028 0.000 0.997 43 D CA 1.548 55.515 54.000 -0.055 0.000 0.840 43 D CB -0.106 40.663 40.800 -0.051 0.000 0.947 43 D HN 0.524 nan 8.370 nan 0.000 0.452 44 E N 0.308 120.498 120.200 -0.017 0.000 2.072 44 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 44 E C 2.277 178.901 176.600 0.040 0.000 0.985 44 E CA 0.373 56.779 56.400 0.009 0.000 0.801 44 E CB 0.117 29.823 29.700 0.011 0.000 0.750 44 E HN 0.215 nan 8.360 nan 0.000 0.452 45 I N 1.449 122.033 120.570 0.022 0.000 2.179 45 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 45 I C 2.513 178.674 176.117 0.074 0.000 1.088 45 I CA 1.209 62.532 61.300 0.038 0.000 1.357 45 I CB -1.353 36.587 38.000 -0.098 0.000 1.051 45 I HN 0.046 nan 8.210 nan 0.000 0.409 46 A N 0.263 123.088 122.820 0.009 0.000 1.972 46 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 46 A C 2.100 179.711 177.584 0.045 0.000 1.169 46 A CA 2.153 54.197 52.037 0.012 0.000 0.635 46 A CB -0.739 18.238 19.000 -0.037 0.000 0.810 46 A HN 0.432 nan 8.150 nan 0.000 0.446 47 D N -0.822 119.602 120.400 0.040 0.000 2.183 47 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 47 D C 1.962 178.293 176.300 0.051 0.000 0.969 47 D CA 1.300 55.319 54.000 0.033 0.000 0.842 47 D CB -0.014 40.796 40.800 0.016 0.000 0.957 47 D HN 0.616 nan 8.370 nan 0.000 0.484 48 E N -1.127 119.137 120.200 0.107 0.000 2.102 48 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 48 E C 0.838 177.453 176.600 0.026 0.000 0.971 48 E CA 0.405 56.852 56.400 0.079 0.000 0.821 48 E CB 0.000 29.781 29.700 0.135 0.000 0.777 48 E HN 0.401 nan 8.360 nan 0.000 0.460 49 Y N 1.382 121.670 120.300 -0.020 0.000 2.470 49 Y HA 0.080 4.630 4.550 -0.000 0.000 0.302 49 Y C 0.627 176.512 175.900 -0.025 0.000 1.194 49 Y CA -0.291 57.796 58.100 -0.022 0.000 1.271 49 Y CB -0.419 38.029 38.460 -0.021 0.000 1.092 49 Y HN -0.016 nan 8.280 nan 0.000 0.513 50 Q N 0.832 120.677 119.800 0.074 0.000 2.269 50 Q HA 0.293 4.633 4.340 -0.000 0.000 0.300 50 Q C 1.341 177.348 176.000 0.011 0.000 1.070 50 Q CA 1.403 57.225 55.803 0.032 0.000 0.957 50 Q CB 0.235 28.979 28.738 0.009 0.000 1.131 50 Q HN 0.650 nan 8.270 nan 0.000 0.377 51 G N 2.010 110.818 108.800 0.012 0.000 2.420 51 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.221 51 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.221 51 G C 0.943 175.849 174.900 0.009 0.000 1.117 51 G CA 0.696 45.797 45.100 0.001 0.000 0.657 51 G HN 0.914 nan 8.290 nan 0.000 0.512 52 K N -0.728 119.687 120.400 0.026 0.000 2.314 52 K HA 0.788 5.108 4.320 -0.000 0.000 0.198 52 K C 0.878 177.529 176.600 0.084 0.000 1.045 52 K CA 1.678 57.993 56.287 0.045 0.000 0.988 52 K CB 0.320 32.840 32.500 0.033 0.000 0.783 52 K HN 1.609 nan 8.250 nan 0.000 0.484 53 L N -1.501 119.786 121.223 0.105 0.000 2.540 53 L HA 0.588 4.928 4.340 -0.000 0.000 0.256 53 L C -1.624 175.266 176.870 0.034 0.000 1.001 53 L CA -0.178 54.705 54.840 0.072 0.000 0.843 53 L CB 2.435 44.548 42.059 0.090 0.000 1.436 53 L HN -0.026 nan 8.230 nan 0.000 0.410 54 T N 2.136 116.687 114.554 -0.005 0.000 2.841 54 T HA 0.662 5.012 4.350 -0.000 0.000 0.285 54 T C -1.037 173.632 174.700 -0.052 0.000 0.991 54 T CA -0.377 61.704 62.100 -0.032 0.000 0.966 54 T CB 1.551 70.390 68.868 -0.047 0.000 0.962 54 T HN 0.385 nan 8.240 nan 0.000 0.438 55 V N 2.617 122.491 119.914 -0.067 0.000 2.472 55 V HA 0.867 4.987 4.120 -0.000 0.000 0.290 55 V C 0.118 176.143 176.094 -0.115 0.000 1.037 55 V CA -0.663 61.587 62.300 -0.083 0.000 0.908 55 V CB 1.296 33.066 31.823 -0.088 0.000 0.985 55 V HN 1.088 nan 8.190 nan 0.000 0.454 56 A N 4.874 127.627 122.820 -0.113 0.000 2.449 56 A HA 0.802 5.122 4.320 -0.000 0.000 0.302 56 A C -0.746 176.779 177.584 -0.099 0.000 1.048 56 A CA -0.864 51.092 52.037 -0.135 0.000 0.708 56 A CB 1.566 20.473 19.000 -0.156 0.000 1.274 56 A HN 0.753 nan 8.150 nan 0.000 0.410 57 K N 0.559 120.931 120.400 -0.046 0.000 2.203 57 K HA 0.676 4.996 4.320 -0.000 0.000 0.251 57 K C -1.703 175.011 176.600 0.190 0.000 0.944 57 K CA -0.736 55.613 56.287 0.104 0.000 0.829 57 K CB 2.367 34.965 32.500 0.163 0.000 1.125 57 K HN 0.461 nan 8.250 nan 0.000 0.430 58 L N 2.771 124.093 121.223 0.165 0.000 2.415 58 L HA 0.280 4.620 4.340 -0.000 0.000 0.268 58 L C -0.990 175.806 176.870 -0.123 0.000 0.984 58 L CA -0.452 54.399 54.840 0.018 0.000 0.853 58 L CB 1.355 43.301 42.059 -0.188 0.000 1.215 58 L HN 0.532 nan 8.230 nan 0.000 0.419 59 N N 5.061 123.581 118.700 -0.301 0.000 2.416 59 N HA 0.063 4.803 4.740 -0.000 0.000 0.265 59 N C 1.262 176.532 175.510 -0.400 0.000 1.195 59 N CA -0.009 52.537 53.050 -0.840 0.000 0.943 59 N CB 0.773 38.797 38.487 -0.771 0.000 1.115 59 N HN 0.831 nan 8.380 nan 0.000 0.481 60 I N -0.057 120.315 120.570 -0.330 0.000 3.176 60 I HA -0.014 4.156 4.170 -0.000 0.000 0.275 60 I C 0.303 176.372 176.117 -0.080 0.000 1.298 60 I CA 0.720 61.959 61.300 -0.102 0.000 1.445 60 I CB 0.079 38.077 38.000 -0.004 0.000 1.075 60 I HN 0.173 nan 8.210 nan 0.000 0.482 61 D N 1.292 121.604 120.400 -0.146 0.000 2.240 61 D HA -0.055 4.585 4.640 -0.000 0.000 0.206 61 D C 2.115 178.386 176.300 -0.048 0.000 0.963 61 D CA 0.952 54.927 54.000 -0.041 0.000 0.863 61 D CB 0.081 40.879 40.800 -0.004 0.000 0.973 61 D HN 0.584 nan 8.370 nan 0.000 0.501 62 Q N -0.008 119.734 119.800 -0.096 0.000 2.354 62 Q HA 0.122 4.462 4.340 -0.000 0.000 0.203 62 Q C 0.013 175.992 176.000 -0.035 0.000 0.933 62 Q CA 0.496 56.263 55.803 -0.059 0.000 0.901 62 Q CB 0.560 29.253 28.738 -0.074 0.000 1.007 62 Q HN 0.093 nan 8.270 nan 0.000 0.495 63 N N 1.265 119.941 118.700 -0.040 0.000 2.791 63 N HA 0.132 4.872 4.740 -0.000 0.000 0.265 63 N C -2.317 173.193 175.510 -0.001 0.000 1.580 63 N CA -0.833 52.210 53.050 -0.011 0.000 0.809 63 N CB 1.375 39.863 38.487 0.001 0.000 1.178 63 N HN 0.089 nan 8.380 nan 0.000 0.499 64 P HA -0.007 nan 4.420 nan 0.000 0.233 64 P C 1.191 178.491 177.300 0.000 0.000 1.167 64 P CA 0.687 63.792 63.100 0.007 0.000 0.770 64 P CB 0.327 32.032 31.700 0.008 0.000 0.837 65 G N -0.582 108.212 108.800 -0.009 0.000 2.880 65 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.209 65 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.209 65 G C 1.137 176.010 174.900 -0.046 0.000 1.157 65 G CA 0.537 45.622 45.100 -0.024 0.000 0.779 65 G HN 0.200 nan 8.290 nan 0.000 0.539 66 T N 0.945 115.471 114.554 -0.046 0.000 3.004 66 T HA 0.247 4.597 4.350 -0.000 0.000 0.243 66 T C 2.845 177.555 174.700 0.017 0.000 1.020 66 T CA 0.784 62.828 62.100 -0.095 0.000 1.145 66 T CB -0.146 68.568 68.868 -0.257 0.000 0.876 66 T HN 0.248 nan 8.240 nan 0.000 0.449 67 A N 2.561 125.420 122.820 0.066 0.000 1.917 67 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 67 A C 0.044 177.579 177.584 -0.082 0.000 1.182 67 A CA 1.555 53.550 52.037 -0.070 0.000 0.633 67 A CB -1.724 17.236 19.000 -0.068 0.000 0.819 67 A HN 0.362 nan 8.150 nan 0.000 0.448 68 P HA -0.176 nan 4.420 nan 0.000 0.216 68 P C 1.016 178.246 177.300 -0.117 0.000 1.150 68 P CA 1.568 64.624 63.100 -0.073 0.000 0.843 68 P CB -0.113 31.552 31.700 -0.057 0.000 0.787 69 K N -2.021 118.272 120.400 -0.179 0.000 2.360 69 K HA -0.132 4.188 4.320 -0.000 0.000 0.201 69 K C 0.917 177.190 176.600 -0.545 0.000 1.046 69 K CA 1.199 57.270 56.287 -0.360 0.000 0.945 69 K CB -0.342 31.873 32.500 -0.474 0.000 0.750 69 K HN 0.324 nan 8.250 nan 0.000 0.464 70 Y N -0.399 119.854 120.300 -0.079 0.000 2.531 70 Y HA 0.230 4.779 4.550 -0.000 0.000 0.249 70 Y C 0.924 176.759 175.900 -0.109 0.000 1.168 70 Y CA -0.220 57.835 58.100 -0.074 0.000 1.226 70 Y CB 0.998 39.408 38.460 -0.084 0.000 1.177 70 Y HN 0.094 nan 8.280 nan 0.000 0.527 71 G N 1.591 110.374 108.800 -0.028 0.000 2.333 71 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.296 71 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.296 71 G C -0.165 174.703 174.900 -0.052 0.000 1.059 71 G CA -0.269 44.808 45.100 -0.038 0.000 1.050 71 G HN 0.145 nan 8.290 nan 0.000 0.508 72 I N 0.002 120.514 120.570 -0.096 0.000 2.618 72 I HA 0.197 4.367 4.170 -0.000 0.000 0.284 72 I C 1.389 177.476 176.117 -0.050 0.000 1.146 72 I CA 0.222 61.452 61.300 -0.116 0.000 1.425 72 I CB 1.233 39.122 38.000 -0.185 0.000 1.383 72 I HN 0.288 nan 8.210 nan 0.000 0.562 73 R N 3.653 124.135 120.500 -0.030 0.000 2.469 73 R HA 0.313 4.653 4.340 -0.000 0.000 0.250 73 R C 0.145 176.453 176.300 0.014 0.000 0.909 73 R CA 0.119 56.217 56.100 -0.005 0.000 1.050 73 R CB 1.194 31.490 30.300 -0.007 0.000 1.256 73 R HN 0.817 nan 8.270 nan 0.000 0.550 74 G N 0.874 109.680 108.800 0.011 0.000 2.698 74 G HA2 0.525 4.485 3.960 -0.000 0.000 0.293 74 G HA3 0.525 4.485 3.960 -0.000 0.000 0.293 74 G C -1.132 173.788 174.900 0.035 0.000 1.437 74 G CA -0.630 44.489 45.100 0.033 0.000 0.852 74 G HN 0.109 nan 8.290 nan 0.000 0.499 75 I N -1.261 119.340 120.570 0.052 0.000 2.828 75 I HA 0.765 4.934 4.170 -0.000 0.000 0.302 75 I C -2.592 173.554 176.117 0.048 0.000 1.101 75 I CA -2.922 58.410 61.300 0.054 0.000 1.031 75 I CB 2.891 40.909 38.000 0.030 0.000 1.231 75 I HN 0.298 nan 8.210 nan 0.000 0.427 76 P HA 0.204 nan 4.420 nan 0.000 0.276 76 P C -0.660 176.693 177.300 0.089 0.000 1.230 76 P CA 0.137 63.293 63.100 0.094 0.000 0.776 76 P CB 1.218 32.964 31.700 0.076 0.000 0.888 77 T N 3.938 118.588 114.554 0.159 0.000 2.794 77 T HA 0.477 4.827 4.350 -0.000 0.000 0.280 77 T C 0.021 174.860 174.700 0.231 0.000 0.987 77 T CA -0.418 61.767 62.100 0.141 0.000 0.993 77 T CB 0.543 69.463 68.868 0.087 0.000 0.939 77 T HN 0.234 nan 8.240 nan 0.000 0.449 78 L N 4.040 125.333 121.223 0.117 0.000 2.305 78 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 78 L C -1.120 175.833 176.870 0.139 0.000 1.013 78 L CA -0.949 53.966 54.840 0.126 0.000 0.819 78 L CB 1.245 43.313 42.059 0.016 0.000 1.227 78 L HN 0.306 nan 8.230 nan 0.000 0.417 79 L N 4.481 125.832 121.223 0.215 0.000 2.333 79 L HA 0.469 4.809 4.340 -0.000 0.000 0.280 79 L C -0.420 176.491 176.870 0.069 0.000 1.004 79 L CA -0.077 54.814 54.840 0.085 0.000 0.820 79 L CB 1.890 43.986 42.059 0.061 0.000 1.247 79 L HN 0.471 nan 8.230 nan 0.000 0.416 80 L N 4.066 125.282 121.223 -0.013 0.000 2.255 80 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 80 L C -1.064 175.719 176.870 -0.146 0.000 1.046 80 L CA -0.292 54.550 54.840 0.003 0.000 0.816 80 L CB 0.438 42.481 42.059 -0.025 0.000 1.197 80 L HN 0.410 nan 8.230 nan 0.000 0.427 81 F N 4.374 124.318 119.950 -0.009 0.000 2.399 81 F HA 0.466 4.993 4.527 -0.000 0.000 0.334 81 F C 0.116 175.900 175.800 -0.026 0.000 1.097 81 F CA -0.527 57.463 58.000 -0.015 0.000 1.076 81 F CB 1.465 40.438 39.000 -0.044 0.000 1.162 81 F HN 0.258 nan 8.300 nan 0.000 0.495 82 K N 2.528 123.023 120.400 0.157 0.000 2.731 82 K HA 0.308 4.628 4.320 -0.000 0.000 0.257 82 K C -0.793 175.857 176.600 0.084 0.000 1.032 82 K CA -0.671 55.666 56.287 0.083 0.000 0.983 82 K CB 0.428 32.944 32.500 0.028 0.000 1.248 82 K HN 0.549 nan 8.250 nan 0.000 0.484 83 N N 3.356 122.101 118.700 0.076 0.000 2.861 83 N HA -0.147 4.593 4.740 -0.000 0.000 0.247 83 N C 0.507 176.074 175.510 0.096 0.000 1.117 83 N CA 1.745 54.834 53.050 0.064 0.000 0.703 83 N CB -1.144 37.373 38.487 0.049 0.000 1.052 83 N HN 1.208 nan 8.380 nan 0.000 0.555 84 G N -0.819 108.061 108.800 0.134 0.000 2.168 84 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 84 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 84 G C -0.271 174.806 174.900 0.295 0.000 0.977 84 G CA 0.925 46.134 45.100 0.182 0.000 0.659 84 G HN 0.945 nan 8.290 nan 0.000 0.533 85 E N -0.687 119.674 120.200 0.268 0.000 2.256 85 E HA 0.651 5.001 4.350 -0.000 0.000 0.267 85 E C -0.469 176.176 176.600 0.075 0.000 0.892 85 E CA -1.255 55.266 56.400 0.203 0.000 0.775 85 E CB 2.448 32.215 29.700 0.110 0.000 1.207 85 E HN 0.157 nan 8.360 nan 0.000 0.420 86 V N 2.668 122.537 119.914 -0.075 0.000 2.415 86 V HA 0.152 4.272 4.120 -0.000 0.000 0.267 86 V C 0.950 176.947 176.094 -0.163 0.000 1.042 86 V CA 0.608 62.691 62.300 -0.361 0.000 1.000 86 V CB 0.134 31.756 31.823 -0.337 0.000 1.015 86 V HN 0.936 nan 8.190 nan 0.000 0.478 87 A N 5.161 127.887 122.820 -0.156 0.000 1.831 87 A HA 0.580 4.900 4.320 -0.000 0.000 0.213 87 A C 1.184 178.737 177.584 -0.051 0.000 1.223 87 A CA 1.106 53.097 52.037 -0.078 0.000 0.604 87 A CB -0.144 18.810 19.000 -0.077 0.000 0.878 87 A HN 0.998 nan 8.150 nan 0.000 0.450 88 A N -2.094 120.708 122.820 -0.029 0.000 2.386 88 A HA 0.685 5.005 4.320 -0.000 0.000 0.308 88 A C -0.274 177.403 177.584 0.155 0.000 1.128 88 A CA 0.194 52.297 52.037 0.109 0.000 0.789 88 A CB 1.232 20.352 19.000 0.200 0.000 1.325 88 A HN 0.691 nan 8.150 nan 0.000 0.437 89 T N -0.297 114.353 114.554 0.161 0.000 2.916 89 T HA 0.667 5.017 4.350 -0.000 0.000 0.305 89 T C -1.518 173.137 174.700 -0.074 0.000 1.119 89 T CA -0.479 61.647 62.100 0.043 0.000 1.008 89 T CB 1.271 70.135 68.868 -0.006 0.000 1.129 89 T HN 0.817 nan 8.240 nan 0.000 0.480 90 K N 2.696 122.996 120.400 -0.166 0.000 2.561 90 K HA 0.648 4.968 4.320 -0.000 0.000 0.254 90 K C -1.850 174.653 176.600 -0.161 0.000 0.942 90 K CA -0.547 55.578 56.287 -0.270 0.000 0.818 90 K CB 1.890 33.998 32.500 -0.654 0.000 1.306 90 K HN 0.496 nan 8.250 nan 0.000 0.435 91 V N 2.614 122.461 119.914 -0.112 0.000 2.513 91 V HA 0.968 5.088 4.120 -0.000 0.000 0.299 91 V C 0.275 176.332 176.094 -0.061 0.000 1.035 91 V CA 0.115 62.379 62.300 -0.060 0.000 0.889 91 V CB 1.131 32.934 31.823 -0.033 0.000 0.988 91 V HN 0.958 nan 8.190 nan 0.000 0.440 92 G N 3.030 111.807 108.800 -0.038 0.000 2.465 92 G HA2 0.396 4.356 3.960 -0.000 0.000 0.681 92 G HA3 0.396 4.356 3.960 -0.000 0.000 0.681 92 G C -0.363 174.515 174.900 -0.037 0.000 1.340 92 G CA -0.408 44.672 45.100 -0.033 0.000 0.884 92 G HN 1.474 nan 8.290 nan 0.000 0.650 93 A N 1.841 124.647 122.820 -0.022 0.000 2.981 93 A HA 0.574 4.894 4.320 -0.000 0.000 0.280 93 A C 1.223 178.788 177.584 -0.032 0.000 1.797 93 A CA 0.093 52.116 52.037 -0.023 0.000 1.456 93 A CB -0.714 18.279 19.000 -0.011 0.000 1.057 93 A HN 0.939 nan 8.150 nan 0.000 0.602 94 L N 1.285 122.478 121.223 -0.049 0.000 2.473 94 L HA 0.145 4.485 4.340 -0.000 0.000 0.265 94 L C 1.317 178.169 176.870 -0.030 0.000 1.243 94 L CA 0.053 54.863 54.840 -0.050 0.000 0.822 94 L CB 0.405 42.419 42.059 -0.075 0.000 1.101 94 L HN 0.744 nan 8.230 nan 0.000 0.507 95 S N -0.468 115.221 115.700 -0.019 0.000 2.690 95 S HA 0.241 4.711 4.470 -0.000 0.000 0.291 95 S C 0.559 175.158 174.600 -0.002 0.000 1.138 95 S CA -0.822 57.373 58.200 -0.009 0.000 1.013 95 S CB 1.853 65.052 63.200 -0.003 0.000 1.053 95 S HN 0.548 nan 8.310 nan 0.000 0.539 96 K N 1.493 121.894 120.400 0.002 0.000 2.127 96 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 96 K C 1.786 178.402 176.600 0.027 0.000 1.047 96 K CA 2.220 58.514 56.287 0.012 0.000 0.927 96 K CB -1.214 31.294 32.500 0.014 0.000 0.716 96 K HN 0.792 nan 8.250 nan 0.000 0.450 97 G N -0.167 108.648 108.800 0.025 0.000 2.404 97 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.213 97 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.213 97 G C 1.334 176.259 174.900 0.041 0.000 1.189 97 G CA 0.480 45.600 45.100 0.035 0.000 0.796 97 G HN 0.442 nan 8.290 nan 0.000 0.532 98 Q N -0.241 119.576 119.800 0.029 0.000 2.135 98 Q HA 0.002 4.342 4.340 -0.000 0.000 0.204 98 Q C 2.539 178.574 176.000 0.059 0.000 0.981 98 Q CA 0.886 56.709 55.803 0.032 0.000 0.856 98 Q CB -0.258 28.482 28.738 0.002 0.000 0.902 98 Q HN 0.401 nan 8.270 nan 0.000 0.425 99 L N 0.644 121.894 121.223 0.045 0.000 2.056 99 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 99 L C 2.516 179.443 176.870 0.095 0.000 1.078 99 L CA 1.101 55.986 54.840 0.075 0.000 0.749 99 L CB -0.170 41.898 42.059 0.016 0.000 0.901 99 L HN 0.177 nan 8.230 nan 0.000 0.433 100 K N -0.024 120.417 120.400 0.069 0.000 2.103 100 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 100 K C 1.838 178.505 176.600 0.112 0.000 1.048 100 K CA 1.704 58.051 56.287 0.100 0.000 0.930 100 K CB 0.058 32.632 32.500 0.123 0.000 0.716 100 K HN 0.405 nan 8.250 nan 0.000 0.444 101 E N -0.491 119.773 120.200 0.107 0.000 2.072 101 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 101 E C 1.802 178.474 176.600 0.120 0.000 0.982 101 E CA 0.871 57.331 56.400 0.099 0.000 0.803 101 E CB -0.161 29.592 29.700 0.088 0.000 0.755 101 E HN 0.265 nan 8.360 nan 0.000 0.453 102 F N 1.837 121.781 119.950 -0.010 0.000 2.126 102 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 102 F C 1.767 177.551 175.800 -0.026 0.000 1.096 102 F CA 1.380 59.367 58.000 -0.021 0.000 1.255 102 F CB -0.215 38.764 39.000 -0.035 0.000 0.997 102 F HN -0.093 nan 8.300 nan 0.000 0.479 103 L N -0.217 120.903 121.223 -0.173 0.000 1.973 103 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 103 L C 2.201 178.991 176.870 -0.134 0.000 1.073 103 L CA 1.717 56.391 54.840 -0.276 0.000 0.746 103 L CB -1.130 40.771 42.059 -0.264 0.000 0.891 103 L HN -0.029 nan 8.230 nan 0.000 0.433 104 D N 0.543 120.955 120.400 0.019 0.000 2.191 104 D HA -0.241 4.398 4.640 -0.000 0.000 0.195 104 D C 2.088 178.376 176.300 -0.020 0.000 1.003 104 D CA 1.698 55.727 54.000 0.048 0.000 0.867 104 D CB -0.133 40.714 40.800 0.078 0.000 0.926 104 D HN 0.382 nan 8.370 nan 0.000 0.450 105 A N -0.054 122.735 122.820 -0.052 0.000 2.014 105 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 105 A C 1.782 179.301 177.584 -0.108 0.000 1.163 105 A CA 1.013 53.015 52.037 -0.059 0.000 0.652 105 A CB -0.020 18.962 19.000 -0.029 0.000 0.808 105 A HN 0.159 nan 8.150 nan 0.000 0.449 106 N N -0.994 117.583 118.700 -0.206 0.000 2.220 106 N HA 0.162 4.902 4.740 -0.000 0.000 0.195 106 N C -0.108 175.306 175.510 -0.160 0.000 1.123 106 N CA -0.094 52.821 53.050 -0.225 0.000 0.874 106 N CB 0.331 38.564 38.487 -0.423 0.000 0.995 106 N HN 0.243 nan 8.380 nan 0.000 0.498 107 L N 0.000 121.152 121.223 -0.118 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 107 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502