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 3bjo_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNALKDVLNI LLXDEISKLK DFLSNLDYIK PKVNIEEEII EIRKEDIINA DATA SEQUENCE LKLFKGKYEI EVDKIPKAVY VYLVKKNILF LYPQRGTLKP QSFLVWNAIK DATA SEQUENCE RVL 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.600 174.600 0.000 0.000 1.055 -2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 -2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 -1 N N 1.517 120.217 118.700 0.001 0.000 2.461 -1 N HA 0.077 4.827 4.740 0.017 0.000 0.188 -1 N C 1.669 177.180 175.510 0.002 0.000 1.134 -1 N CA 0.749 53.799 53.050 0.001 0.000 0.878 -1 N CB 0.064 38.551 38.487 0.001 0.000 0.972 -1 N HN 0.650 nan 8.380 nan 0.000 0.456 0 A N 1.013 123.834 122.820 0.003 0.000 1.858 0 A HA -0.105 4.225 4.320 0.017 0.000 0.216 0 A C 2.217 179.805 177.584 0.005 0.000 1.190 0 A CA 0.940 52.980 52.037 0.004 0.000 0.617 0 A CB -0.601 18.402 19.000 0.004 0.000 0.827 0 A HN 0.239 nan 8.150 nan 0.000 0.443 1 L N -0.869 120.357 121.223 0.005 0.000 2.083 1 L HA -0.180 4.170 4.340 0.017 0.000 0.209 1 L C 2.563 179.437 176.870 0.007 0.000 1.083 1 L CA 1.786 56.630 54.840 0.007 0.000 0.752 1 L CB -0.361 41.702 42.059 0.005 0.000 0.899 1 L HN 0.403 nan 8.230 nan 0.000 0.433 2 K N 0.373 120.775 120.400 0.004 0.000 2.026 2 K HA -0.193 4.137 4.320 0.017 0.000 0.208 2 K C 1.706 178.309 176.600 0.005 0.000 1.048 2 K CA 1.681 57.969 56.287 0.003 0.000 0.929 2 K CB -0.128 32.372 32.500 -0.000 0.000 0.713 2 K HN 0.153 nan 8.250 nan 0.000 0.439 3 D N -0.254 120.149 120.400 0.005 0.000 2.178 3 D HA -0.117 4.533 4.640 0.017 0.000 0.202 3 D C 1.890 178.196 176.300 0.010 0.000 0.974 3 D CA 0.957 54.961 54.000 0.007 0.000 0.841 3 D CB -0.102 40.701 40.800 0.006 0.000 0.953 3 D HN 0.046 nan 8.370 nan 0.000 0.478 4 V N 1.046 120.966 119.914 0.011 0.000 2.270 4 V HA -0.207 3.923 4.120 0.017 0.000 0.245 4 V C 2.474 178.579 176.094 0.018 0.000 1.043 4 V CA 1.046 63.354 62.300 0.014 0.000 1.014 4 V CB -0.429 31.402 31.823 0.015 0.000 0.645 4 V HN 0.148 nan 8.190 nan 0.000 0.447 5 L N 0.729 121.963 121.223 0.019 0.000 2.043 5 L HA -0.208 4.142 4.340 0.017 0.000 0.212 5 L C 2.197 179.082 176.870 0.024 0.000 1.075 5 L CA 2.032 56.888 54.840 0.026 0.000 0.752 5 L CB -1.100 40.972 42.059 0.022 0.000 0.891 5 L HN 0.326 nan 8.230 nan 0.000 0.432 6 N N -0.129 118.581 118.700 0.017 0.000 2.120 6 N HA -0.180 4.570 4.740 0.017 0.000 0.188 6 N C 1.829 177.349 175.510 0.016 0.000 1.024 6 N CA 1.632 54.690 53.050 0.014 0.000 0.852 6 N CB -0.073 38.419 38.487 0.009 0.000 1.003 6 N HN 0.295 nan 8.380 nan 0.000 0.424 7 I N 1.819 122.398 120.570 0.015 0.000 2.151 7 I HA -0.278 3.903 4.170 0.017 0.000 0.243 7 I C 2.363 178.491 176.117 0.019 0.000 1.080 7 I CA 0.966 62.276 61.300 0.016 0.000 1.339 7 I CB -1.310 36.699 38.000 0.015 0.000 1.039 7 I HN 0.170 nan 8.210 nan 0.000 0.409 8 L N -0.417 120.821 121.223 0.025 0.000 2.056 8 L HA -0.119 4.231 4.340 0.017 0.000 0.207 8 L C 1.521 178.412 176.870 0.034 0.000 1.078 8 L CA 0.518 55.377 54.840 0.031 0.000 0.749 8 L CB -0.482 41.601 42.059 0.041 0.000 0.901 8 L HN 0.121 nan 8.230 nan 0.000 0.433 12 E N 1.007 121.215 120.200 0.013 0.000 2.158 12 E HA 0.094 4.454 4.350 0.017 0.000 0.191 12 E C 1.889 178.494 176.600 0.009 0.000 0.982 12 E CA 1.090 57.494 56.400 0.006 0.000 0.823 12 E CB -0.276 29.431 29.700 0.011 0.000 0.766 12 E HN 0.576 nan 8.360 nan 0.000 0.468 13 I N 0.213 120.792 120.570 0.015 0.000 2.163 13 I HA -0.291 3.890 4.170 0.017 0.000 0.243 13 I C 2.166 178.297 176.117 0.023 0.000 1.085 13 I CA 1.371 62.681 61.300 0.017 0.000 1.347 13 I CB -0.262 37.745 38.000 0.013 0.000 1.044 13 I HN 0.069 nan 8.210 nan 0.000 0.408 14 S N 0.440 116.153 115.700 0.021 0.000 2.368 14 S HA -0.192 4.288 4.470 0.017 0.000 0.225 14 S C 1.945 176.566 174.600 0.034 0.000 1.030 14 S CA 1.252 59.467 58.200 0.025 0.000 0.999 14 S CB -0.215 62.997 63.200 0.021 0.000 0.844 14 S HN 0.366 nan 8.310 nan 0.000 0.459 15 K N 0.563 120.980 120.400 0.028 0.000 2.026 15 K HA -0.026 4.304 4.320 0.017 0.000 0.208 15 K C 2.124 178.763 176.600 0.066 0.000 1.048 15 K CA 1.032 57.339 56.287 0.034 0.000 0.929 15 K CB -0.332 32.170 32.500 0.004 0.000 0.713 15 K HN 0.168 nan 8.250 nan 0.000 0.439 16 L N 1.856 123.110 121.223 0.051 0.000 2.056 16 L HA -0.155 4.195 4.340 0.017 0.000 0.207 16 L C 1.819 178.784 176.870 0.158 0.000 1.078 16 L CA 1.783 56.679 54.840 0.093 0.000 0.749 16 L CB -0.189 41.895 42.059 0.041 0.000 0.901 16 L HN -0.001 nan 8.230 nan 0.000 0.433 17 K N -0.492 119.963 120.400 0.092 0.000 2.063 17 K HA -0.191 4.140 4.320 0.017 0.000 0.208 17 K C 1.759 178.399 176.600 0.067 0.000 1.048 17 K CA 1.701 58.031 56.287 0.070 0.000 0.928 17 K CB -0.241 32.284 32.500 0.042 0.000 0.713 17 K HN 0.370 nan 8.250 nan 0.000 0.442 18 D N 0.286 120.732 120.400 0.077 0.000 2.097 18 D HA -0.162 4.488 4.640 0.017 0.000 0.195 18 D C 1.576 177.927 176.300 0.085 0.000 0.989 18 D CA 0.798 54.838 54.000 0.067 0.000 0.827 18 D CB -0.319 40.521 40.800 0.066 0.000 0.966 18 D HN 0.079 nan 8.370 nan 0.000 0.456 19 F N 1.235 121.184 119.950 -0.001 0.000 2.091 19 F HA -0.201 4.338 4.527 0.019 0.000 0.299 19 F C 1.973 177.786 175.800 0.021 0.000 1.103 19 F CA 1.450 59.453 58.000 0.006 0.000 1.228 19 F CB -0.350 38.643 39.000 -0.012 0.000 0.984 19 F HN -0.068 nan 8.300 nan 0.000 0.477 20 L N -0.859 120.329 121.223 -0.058 0.000 2.131 20 L HA -0.143 4.207 4.340 0.017 0.000 0.206 20 L C 2.504 179.265 176.870 -0.181 0.000 1.087 20 L CA 1.174 55.908 54.840 -0.177 0.000 0.767 20 L CB -0.811 41.268 42.059 0.032 0.000 0.917 20 L HN 0.067 nan 8.230 nan 0.000 0.441 21 S N 0.076 115.716 115.700 -0.100 0.000 2.399 21 S HA -0.177 4.303 4.470 0.017 0.000 0.231 21 S C 1.667 176.187 174.600 -0.133 0.000 1.022 21 S CA 1.415 59.555 58.200 -0.101 0.000 0.983 21 S CB -0.389 62.788 63.200 -0.038 0.000 0.803 21 S HN 0.429 nan 8.310 nan 0.000 0.480 22 N N 1.348 119.970 118.700 -0.131 0.000 2.453 22 N HA 0.016 4.766 4.740 0.017 0.000 0.183 22 N C 1.175 176.587 175.510 -0.163 0.000 1.041 22 N CA 0.671 53.656 53.050 -0.107 0.000 0.900 22 N CB -0.289 38.144 38.487 -0.091 0.000 0.961 22 N HN 0.379 nan 8.380 nan 0.000 0.443 23 L N -0.538 120.535 121.223 -0.250 0.000 2.554 23 L HA 0.071 4.421 4.340 0.017 0.000 0.226 23 L C 1.107 177.809 176.870 -0.279 0.000 1.137 23 L CA 0.068 54.753 54.840 -0.257 0.000 0.863 23 L CB -0.215 41.666 42.059 -0.297 0.000 0.985 23 L HN 0.061 nan 8.230 nan 0.000 0.451 24 D N 0.478 120.647 120.400 -0.385 0.000 2.123 24 D HA -0.189 4.461 4.640 0.017 0.000 0.196 24 D C 1.040 176.843 176.300 -0.829 0.000 0.992 24 D CA 1.798 55.386 54.000 -0.687 0.000 0.833 24 D CB -0.022 40.150 40.800 -1.048 0.000 0.954 24 D HN 0.376 nan 8.370 nan 0.000 0.455 25 Y N -0.637 119.632 120.300 -0.051 0.000 2.660 25 Y HA 0.439 4.999 4.550 0.017 0.000 0.254 25 Y C 0.158 176.029 175.900 -0.047 0.000 1.176 25 Y CA -0.419 57.656 58.100 -0.042 0.000 1.195 25 Y CB 0.551 38.992 38.460 -0.031 0.000 1.190 25 Y HN -0.202 nan 8.280 nan 0.000 0.535 26 I N 0.791 121.347 120.570 -0.023 0.000 2.533 26 I HA 0.313 4.494 4.170 0.017 0.000 0.290 26 I C -0.796 175.265 176.117 -0.093 0.000 1.056 26 I CA -0.958 60.321 61.300 -0.036 0.000 1.057 26 I CB 2.301 40.281 38.000 -0.033 0.000 1.240 26 I HN -0.122 nan 8.210 nan 0.000 0.423 27 K N 7.010 127.360 120.400 -0.083 0.000 2.347 27 K HA 0.412 4.743 4.320 0.017 0.000 0.262 27 K C -2.540 173.973 176.600 -0.145 0.000 1.052 27 K CA -1.670 54.544 56.287 -0.122 0.000 0.946 27 K CB 0.866 33.314 32.500 -0.088 0.000 1.220 27 K HN 0.155 nan 8.250 nan 0.000 0.450 28 P HA -0.040 nan 4.420 nan 0.000 0.266 28 P C -0.924 176.274 177.300 -0.171 0.000 1.195 28 P CA -0.026 62.925 63.100 -0.248 0.000 0.768 28 P CB 0.521 31.819 31.700 -0.670 0.000 0.838 29 K N 1.764 122.120 120.400 -0.074 0.000 2.263 29 K HA 0.379 4.709 4.320 0.017 0.000 0.272 29 K C -0.897 175.703 176.600 0.000 0.000 1.033 29 K CA -0.683 55.579 56.287 -0.041 0.000 0.884 29 K CB 0.917 33.405 32.500 -0.020 0.000 1.107 29 K HN 0.162 nan 8.250 nan 0.000 0.460 30 V N 3.486 123.396 119.914 -0.005 0.000 2.407 30 V HA 0.189 4.319 4.120 0.017 0.000 0.278 30 V C -0.187 175.918 176.094 0.019 0.000 1.037 30 V CA -1.089 61.235 62.300 0.040 0.000 0.900 30 V CB 1.122 32.965 31.823 0.032 0.000 0.983 30 V HN 0.657 nan 8.190 nan 0.000 0.459 31 N N 4.803 123.521 118.700 0.030 0.000 2.419 31 N HA 0.537 5.287 4.740 0.017 0.000 0.264 31 N C -0.699 174.816 175.510 0.008 0.000 1.031 31 N CA -0.123 52.936 53.050 0.015 0.000 0.951 31 N CB 1.301 39.799 38.487 0.019 0.000 1.101 31 N HN 0.604 nan 8.380 nan 0.000 0.488 32 I N 2.325 122.894 120.570 -0.003 0.000 2.537 32 I HA 0.104 4.284 4.170 0.017 0.000 0.276 32 I C 0.369 176.484 176.117 -0.004 0.000 1.063 32 I CA -0.335 60.960 61.300 -0.008 0.000 1.144 32 I CB 0.702 38.688 38.000 -0.025 0.000 1.252 32 I HN 0.404 nan 8.210 nan 0.000 0.480 33 E N 2.854 123.054 120.200 0.001 0.000 3.287 33 E HA -0.342 4.018 4.350 0.017 0.000 0.405 33 E C 0.864 177.465 176.600 0.001 0.000 1.541 33 E CA 2.235 58.636 56.400 0.002 0.000 1.405 33 E CB -0.393 29.308 29.700 0.002 0.000 1.576 33 E HN 0.726 nan 8.360 nan 0.000 0.474 34 E N 1.110 121.310 120.200 -0.000 0.000 2.435 34 E HA 0.054 4.414 4.350 0.017 0.000 0.195 34 E C -0.258 176.340 176.600 -0.003 0.000 1.029 34 E CA 0.336 56.736 56.400 -0.001 0.000 0.865 34 E CB 0.116 29.816 29.700 -0.001 0.000 0.833 34 E HN 0.251 nan 8.360 nan 0.000 0.510 35 E N 0.803 121.000 120.200 -0.005 0.000 2.338 35 E HA 0.263 4.623 4.350 0.017 0.000 0.272 35 E C -0.498 176.096 176.600 -0.008 0.000 1.029 35 E CA -0.005 56.389 56.400 -0.009 0.000 0.872 35 E CB 1.244 30.935 29.700 -0.014 0.000 1.015 35 E HN 0.060 nan 8.360 nan 0.000 0.417 36 I N 4.398 124.962 120.570 -0.010 0.000 2.410 36 I HA 0.343 4.523 4.170 0.017 0.000 0.286 36 I C -0.599 175.507 176.117 -0.018 0.000 1.009 36 I CA -0.334 60.960 61.300 -0.011 0.000 1.111 36 I CB 0.969 38.965 38.000 -0.007 0.000 1.262 36 I HN 0.313 nan 8.210 nan 0.000 0.443 37 I N 5.651 126.207 120.570 -0.025 0.000 2.466 37 I HA 0.299 4.479 4.170 0.017 0.000 0.289 37 I C -0.128 175.958 176.117 -0.051 0.000 1.026 37 I CA -0.530 60.748 61.300 -0.036 0.000 1.078 37 I CB 2.098 40.074 38.000 -0.040 0.000 1.249 37 I HN 0.564 nan 8.210 nan 0.000 0.429 38 E N 7.309 127.477 120.200 -0.054 0.000 2.259 38 E HA 0.545 4.905 4.350 0.017 0.000 0.281 38 E C -0.984 175.563 176.600 -0.088 0.000 1.027 38 E CA -0.478 55.879 56.400 -0.073 0.000 0.838 38 E CB 1.220 30.886 29.700 -0.057 0.000 1.066 38 E HN 0.567 nan 8.360 nan 0.000 0.401 39 I N 0.333 120.823 120.570 -0.133 0.000 3.206 39 I HA 0.639 4.819 4.170 0.017 0.000 0.313 39 I C -0.697 175.325 176.117 -0.157 0.000 1.103 39 I CA -1.344 59.873 61.300 -0.137 0.000 0.985 39 I CB 2.081 39.983 38.000 -0.163 0.000 1.240 39 I HN 0.346 nan 8.210 nan 0.000 0.464 40 R N 1.188 121.612 120.500 -0.126 0.000 2.740 40 R HA 0.368 4.719 4.340 0.017 0.000 0.282 40 R C 0.384 176.618 176.300 -0.110 0.000 0.969 40 R CA -0.960 55.072 56.100 -0.112 0.000 0.918 40 R CB 2.449 32.706 30.300 -0.071 0.000 1.175 40 R HN 0.670 nan 8.270 nan 0.000 0.464 41 K N 1.602 121.929 120.400 -0.122 0.000 2.077 41 K HA -0.289 4.041 4.320 0.017 0.000 0.213 41 K C 1.477 178.046 176.600 -0.052 0.000 1.051 41 K CA 1.970 58.192 56.287 -0.108 0.000 0.929 41 K CB 0.120 32.543 32.500 -0.128 0.000 0.715 41 K HN 0.564 nan 8.250 nan 0.000 0.451 42 E N 0.025 120.199 120.200 -0.044 0.000 2.118 42 E HA -0.205 4.155 4.350 0.017 0.000 0.195 42 E C 1.440 178.044 176.600 0.006 0.000 0.992 42 E CA 1.600 57.990 56.400 -0.017 0.000 0.804 42 E CB 0.076 29.766 29.700 -0.017 0.000 0.741 42 E HN 0.377 nan 8.360 nan 0.000 0.458 43 D N 0.200 120.599 120.400 -0.000 0.000 2.144 43 D HA -0.132 4.518 4.640 0.017 0.000 0.200 43 D C 2.016 178.353 176.300 0.062 0.000 0.978 43 D CA 0.759 54.772 54.000 0.023 0.000 0.833 43 D CB -0.183 40.619 40.800 0.003 0.000 0.961 43 D HN 0.286 nan 8.370 nan 0.000 0.470 44 I N 1.040 121.646 120.570 0.060 0.000 2.202 44 I HA -0.214 3.966 4.170 0.017 0.000 0.242 44 I C 2.380 178.587 176.117 0.150 0.000 1.091 44 I CA 0.602 61.982 61.300 0.134 0.000 1.368 44 I CB -0.039 38.045 38.000 0.139 0.000 1.058 44 I HN -0.046 nan 8.210 nan 0.000 0.410 45 I N 0.879 121.511 120.570 0.102 0.000 2.163 45 I HA -0.301 3.879 4.170 0.017 0.000 0.243 45 I C 2.191 178.371 176.117 0.105 0.000 1.085 45 I CA 1.664 63.023 61.300 0.098 0.000 1.347 45 I CB -1.407 36.626 38.000 0.054 0.000 1.044 45 I HN 0.340 nan 8.210 nan 0.000 0.408 46 N N 1.374 120.125 118.700 0.086 0.000 2.094 46 N HA -0.156 4.594 4.740 0.017 0.000 0.191 46 N C 1.907 177.488 175.510 0.118 0.000 1.023 46 N CA 1.800 54.900 53.050 0.085 0.000 0.857 46 N CB -0.387 38.137 38.487 0.060 0.000 1.013 46 N HN 0.407 nan 8.380 nan 0.000 0.426 47 A N 0.835 123.747 122.820 0.153 0.000 1.898 47 A HA 0.007 4.337 4.320 0.017 0.000 0.216 47 A C 2.363 180.137 177.584 0.318 0.000 1.181 47 A CA 0.804 52.967 52.037 0.211 0.000 0.620 47 A CB -0.680 18.466 19.000 0.242 0.000 0.819 47 A HN 0.216 nan 8.150 nan 0.000 0.442 48 L N -0.920 120.480 121.223 0.296 0.000 2.141 48 L HA -0.146 4.204 4.340 0.017 0.000 0.209 48 L C 2.446 179.528 176.870 0.354 0.000 1.094 48 L CA 1.352 56.401 54.840 0.350 0.000 0.763 48 L CB -0.337 41.841 42.059 0.197 0.000 0.908 48 L HN 0.346 nan 8.230 nan 0.000 0.437 49 K N 0.077 120.610 120.400 0.222 0.000 2.280 49 K HA -0.124 4.207 4.320 0.017 0.000 0.202 49 K C 1.992 178.687 176.600 0.158 0.000 1.047 49 K CA 0.867 57.252 56.287 0.163 0.000 0.942 49 K CB -0.050 32.512 32.500 0.103 0.000 0.739 49 K HN 0.277 nan 8.250 nan 0.000 0.457 50 L N -0.487 120.821 121.223 0.142 0.000 2.191 50 L HA -0.136 4.215 4.340 0.017 0.000 0.212 50 L C 1.397 178.234 176.870 -0.055 0.000 1.103 50 L CA 1.014 55.844 54.840 -0.017 0.000 0.769 50 L CB -0.195 41.770 42.059 -0.156 0.000 0.908 50 L HN 0.143 nan 8.230 nan 0.000 0.438 51 F N -0.303 119.736 119.950 0.149 0.000 2.811 51 F HA -0.013 4.526 4.527 0.019 0.000 0.301 51 F C 2.131 178.150 175.800 0.365 0.000 1.151 51 F CA 0.388 58.546 58.000 0.264 0.000 1.412 51 F CB -0.269 38.886 39.000 0.257 0.000 1.113 51 F HN -0.099 nan 8.300 nan 0.000 0.579 52 K N -0.120 120.467 120.400 0.312 0.000 2.097 52 K HA -0.033 4.297 4.320 0.017 0.000 0.205 52 K C 2.114 178.820 176.600 0.177 0.000 1.050 52 K CA 1.239 57.627 56.287 0.169 0.000 0.938 52 K CB -0.363 32.190 32.500 0.088 0.000 0.718 52 K HN 0.310 nan 8.250 nan 0.000 0.442 53 G N 0.268 109.191 108.800 0.205 0.000 3.324 53 G HA2 0.077 4.048 3.960 0.017 0.000 0.251 53 G HA3 0.077 4.048 3.960 0.017 0.000 0.251 53 G C -0.284 174.786 174.900 0.283 0.000 1.072 53 G CA -0.164 45.058 45.100 0.203 0.000 0.787 53 G HN -0.016 nan 8.290 nan 0.000 0.537 54 K N -0.600 120.029 120.400 0.381 0.000 2.570 54 K HA 0.209 4.540 4.320 0.017 0.000 0.256 54 K C -0.581 176.177 176.600 0.264 0.000 0.939 54 K CA -0.791 55.658 56.287 0.271 0.000 0.833 54 K CB 1.606 34.146 32.500 0.067 0.000 1.318 54 K HN -0.075 nan 8.250 nan 0.000 0.433 55 Y N 2.382 122.618 120.300 -0.107 0.000 2.314 55 Y HA 0.037 4.596 4.550 0.015 0.000 0.293 55 Y C 0.248 176.080 175.900 -0.112 0.000 1.129 55 Y CA 1.378 59.184 58.100 -0.490 0.000 1.201 55 Y CB 0.562 38.529 38.460 -0.821 0.000 0.999 55 Y HN 0.589 nan 8.280 nan 0.000 0.541 56 E N 1.019 121.185 120.200 -0.056 0.000 2.165 56 E HA 0.349 4.710 4.350 0.017 0.000 0.266 56 E C -1.535 174.973 176.600 -0.154 0.000 0.889 56 E CA -0.586 55.766 56.400 -0.081 0.000 0.756 56 E CB 0.728 30.398 29.700 -0.049 0.000 1.131 56 E HN 0.017 nan 8.360 nan 0.000 0.411 57 I N 3.525 123.969 120.570 -0.210 0.000 2.433 57 I HA 0.217 4.397 4.170 0.017 0.000 0.292 57 I C 0.101 176.119 176.117 -0.165 0.000 1.001 57 I CA -0.762 60.334 61.300 -0.339 0.000 1.119 57 I CB 1.689 39.173 38.000 -0.861 0.000 1.289 57 I HN 0.650 nan 8.210 nan 0.000 0.438 58 E N 3.478 123.597 120.200 -0.135 0.000 2.415 58 E HA 0.042 4.402 4.350 0.017 0.000 0.263 58 E C 1.285 177.830 176.600 -0.092 0.000 0.995 58 E CA -0.164 56.183 56.400 -0.089 0.000 0.915 58 E CB 1.419 31.082 29.700 -0.062 0.000 0.951 58 E HN 0.535 nan 8.360 nan 0.000 0.449 59 V N 0.668 120.506 119.914 -0.127 0.000 2.720 59 V HA -0.228 3.902 4.120 0.017 0.000 0.256 59 V C 1.027 177.130 176.094 0.015 0.000 1.082 59 V CA 1.595 63.773 62.300 -0.204 0.000 1.101 59 V CB -0.172 31.404 31.823 -0.412 0.000 0.693 59 V HN 0.526 nan 8.190 nan 0.000 0.479 60 D N 0.720 121.130 120.400 0.017 0.000 2.348 60 D HA -0.030 4.620 4.640 0.017 0.000 0.216 60 D C 1.987 178.318 176.300 0.051 0.000 0.970 60 D CA 0.938 54.968 54.000 0.051 0.000 0.889 60 D CB -0.129 40.687 40.800 0.026 0.000 0.912 60 D HN 0.569 nan 8.370 nan 0.000 0.524 61 K N -0.347 120.073 120.400 0.033 0.000 2.426 61 K HA 0.184 4.514 4.320 0.017 0.000 0.193 61 K C 0.410 177.055 176.600 0.074 0.000 1.028 61 K CA 0.373 56.679 56.287 0.031 0.000 1.047 61 K CB 1.082 33.573 32.500 -0.014 0.000 0.821 61 K HN 0.111 nan 8.250 nan 0.000 0.513 62 I N 1.273 121.927 120.570 0.139 0.000 2.569 62 I HA 0.229 4.409 4.170 0.017 0.000 0.290 62 I C -2.659 173.606 176.117 0.247 0.000 1.088 62 I CA -2.847 58.577 61.300 0.207 0.000 1.047 62 I CB 2.266 40.446 38.000 0.299 0.000 1.237 62 I HN -0.276 nan 8.210 nan 0.000 0.421 63 P HA 0.072 nan 4.420 nan 0.000 0.268 63 P C 0.424 177.656 177.300 -0.113 0.000 1.204 63 P CA -0.288 62.835 63.100 0.039 0.000 0.768 63 P CB 0.831 32.534 31.700 0.004 0.000 0.842 64 K N 3.322 123.558 120.400 -0.275 0.000 2.044 64 K HA -0.261 4.070 4.320 0.017 0.000 0.210 64 K C 1.768 177.993 176.600 -0.625 0.000 1.049 64 K CA 1.980 57.783 56.287 -0.806 0.000 0.927 64 K CB -0.609 31.651 32.500 -0.400 0.000 0.713 64 K HN 0.470 nan 8.250 nan 0.000 0.443 65 A N 0.493 123.151 122.820 -0.271 0.000 1.908 65 A HA -0.133 4.198 4.320 0.017 0.000 0.218 65 A C 2.239 179.769 177.584 -0.091 0.000 1.181 65 A CA 1.847 53.794 52.037 -0.150 0.000 0.627 65 A CB -0.629 18.318 19.000 -0.088 0.000 0.818 65 A HN 0.198 nan 8.150 nan 0.000 0.445 66 V N -0.509 119.364 119.914 -0.069 0.000 2.270 66 V HA -0.298 3.832 4.120 0.017 0.000 0.245 66 V C 2.543 178.726 176.094 0.148 0.000 1.043 66 V CA 2.037 64.375 62.300 0.062 0.000 1.014 66 V CB -1.332 30.546 31.823 0.092 0.000 0.645 66 V HN 0.868 nan 8.190 nan 0.000 0.447 67 Y N -0.869 119.501 120.300 0.117 0.000 2.314 67 Y HA -0.013 4.547 4.550 0.017 0.000 0.293 67 Y C 2.275 178.220 175.900 0.075 0.000 1.129 67 Y CA 0.993 59.154 58.100 0.101 0.000 1.201 67 Y CB -1.097 37.421 38.460 0.097 0.000 0.999 67 Y HN -0.014 nan 8.280 nan 0.000 0.541 68 V N 0.806 120.684 119.914 -0.059 0.000 2.332 68 V HA -0.324 3.806 4.120 0.017 0.000 0.248 68 V C 2.331 178.476 176.094 0.085 0.000 1.055 68 V CA 2.304 64.618 62.300 0.023 0.000 1.038 68 V CB -1.013 30.767 31.823 -0.071 0.000 0.651 68 V HN 0.631 nan 8.190 nan 0.000 0.450 69 Y N 0.352 120.652 120.300 0.000 0.000 2.165 69 Y HA -0.219 4.343 4.550 0.019 0.000 0.286 69 Y C 2.171 178.101 175.900 0.051 0.000 1.155 69 Y CA 1.736 59.858 58.100 0.037 0.000 1.164 69 Y CB -0.227 38.266 38.460 0.054 0.000 0.978 69 Y HN 0.163 nan 8.280 nan 0.000 0.513 70 L N -1.299 119.965 121.223 0.069 0.000 2.217 70 L HA -0.160 4.191 4.340 0.017 0.000 0.211 70 L C 2.211 178.966 176.870 -0.192 0.000 1.107 70 L CA 0.610 55.399 54.840 -0.084 0.000 0.783 70 L CB -0.467 41.613 42.059 0.034 0.000 0.919 70 L HN 0.130 nan 8.230 nan 0.000 0.442 71 V N -0.169 119.693 119.914 -0.087 0.000 2.323 71 V HA -0.254 3.877 4.120 0.017 0.000 0.244 71 V C 2.535 178.538 176.094 -0.150 0.000 1.041 71 V CA 1.570 63.803 62.300 -0.112 0.000 1.025 71 V CB -0.492 31.333 31.823 0.004 0.000 0.656 71 V HN 0.416 nan 8.190 nan 0.000 0.451 72 K N 0.343 120.667 120.400 -0.126 0.000 2.074 72 K HA -0.223 4.107 4.320 0.017 0.000 0.209 72 K C 1.724 178.202 176.600 -0.203 0.000 1.048 72 K CA 1.352 57.559 56.287 -0.132 0.000 0.926 72 K CB -0.036 32.401 32.500 -0.105 0.000 0.713 72 K HN 0.248 nan 8.250 nan 0.000 0.444 73 K N 1.244 121.450 120.400 -0.323 0.000 2.476 73 K HA 0.026 4.357 4.320 0.017 0.000 0.196 73 K C -0.074 176.307 176.600 -0.364 0.000 1.025 73 K CA 0.087 56.158 56.287 -0.359 0.000 1.138 73 K CB -0.122 32.077 32.500 -0.502 0.000 0.860 73 K HN 0.285 nan 8.250 nan 0.000 0.515 74 N N 0.966 119.468 118.700 -0.330 0.000 2.725 74 N HA -0.199 4.551 4.740 0.017 0.000 0.249 74 N C 0.521 175.759 175.510 -0.452 0.000 1.103 74 N CA 0.657 53.487 53.050 -0.367 0.000 0.707 74 N CB -1.002 37.319 38.487 -0.277 0.000 1.043 74 N HN 0.214 nan 8.380 nan 0.000 0.553 75 I N -1.292 118.982 120.570 -0.494 0.000 2.731 75 I HA 0.099 4.279 4.170 0.017 0.000 0.260 75 I C 0.949 176.758 176.117 -0.514 0.000 1.138 75 I CA 0.820 61.810 61.300 -0.516 0.000 1.461 75 I CB -0.162 37.484 38.000 -0.589 0.000 1.128 75 I HN 0.017 nan 8.210 nan 0.000 0.438 76 L N -0.687 120.246 121.223 -0.483 0.000 2.333 76 L HA 0.492 4.843 4.340 0.017 0.000 0.263 76 L C -0.780 175.824 176.870 -0.442 0.000 1.014 76 L CA -0.618 53.952 54.840 -0.450 0.000 0.820 76 L CB 1.954 43.832 42.059 -0.301 0.000 1.352 76 L HN -0.222 nan 8.230 nan 0.000 0.421 77 F N 1.791 121.606 119.950 -0.226 0.000 2.458 77 F HA 0.604 5.139 4.527 0.014 0.000 0.330 77 F C -0.088 175.504 175.800 -0.345 0.000 1.082 77 F CA -0.846 56.979 58.000 -0.292 0.000 0.995 77 F CB 1.690 40.485 39.000 -0.342 0.000 1.170 77 F HN 0.141 nan 8.300 nan 0.000 0.478 78 L N 3.708 124.819 121.223 -0.186 0.000 2.307 78 L HA 0.473 4.824 4.340 0.017 0.000 0.284 78 L C -1.689 174.855 176.870 -0.544 0.000 1.023 78 L CA -0.655 54.036 54.840 -0.248 0.000 0.810 78 L CB 0.726 42.730 42.059 -0.092 0.000 1.231 78 L HN 0.439 nan 8.230 nan 0.000 0.423 79 Y N 6.373 126.650 120.300 -0.037 0.000 2.712 79 Y HA 0.410 4.969 4.550 0.015 0.000 0.328 79 Y C -1.839 174.035 175.900 -0.044 0.000 0.995 79 Y CA -1.840 56.233 58.100 -0.046 0.000 1.283 79 Y CB 0.822 39.251 38.460 -0.051 0.000 1.092 79 Y HN 0.584 nan 8.280 nan 0.000 0.519 80 P HA -0.177 nan 4.420 nan 0.000 0.217 80 P C 1.537 178.861 177.300 0.039 0.000 1.150 80 P CA 1.356 64.473 63.100 0.029 0.000 0.832 80 P CB 0.477 32.190 31.700 0.021 0.000 0.787 81 Q N -0.501 119.328 119.800 0.049 0.000 2.016 81 Q HA -0.116 4.234 4.340 0.017 0.000 0.200 81 Q C 2.331 178.351 176.000 0.034 0.000 0.978 81 Q CA 1.338 57.163 55.803 0.037 0.000 0.833 81 Q CB -0.151 28.608 28.738 0.034 0.000 0.895 81 Q HN 0.089 nan 8.270 nan 0.000 0.427 82 R N -0.806 119.725 120.500 0.052 0.000 2.152 82 R HA -0.063 4.288 4.340 0.017 0.000 0.232 82 R C 0.950 177.259 176.300 0.014 0.000 1.117 82 R CA 0.826 56.940 56.100 0.023 0.000 0.981 82 R CB -0.220 30.083 30.300 0.005 0.000 0.870 82 R HN 0.478 nan 8.270 nan 0.000 0.451 83 G N 1.828 110.642 108.800 0.024 0.000 2.272 83 G HA2 -0.279 3.692 3.960 0.017 0.000 0.280 83 G HA3 -0.279 3.692 3.960 0.017 0.000 0.280 83 G C 0.082 174.964 174.900 -0.030 0.000 1.067 83 G CA 0.746 45.841 45.100 -0.008 0.000 0.902 83 G HN 0.505 nan 8.290 nan 0.000 0.500 84 T N -2.809 111.751 114.554 0.010 0.000 2.865 84 T HA 0.829 5.189 4.350 0.017 0.000 0.294 84 T C -0.465 174.295 174.700 0.101 0.000 1.119 84 T CA -1.049 61.060 62.100 0.015 0.000 1.007 84 T CB 2.781 71.651 68.868 0.002 0.000 1.225 84 T HN 0.689 nan 8.240 nan 0.000 0.515 85 L N 0.332 121.623 121.223 0.112 0.000 2.371 85 L HA 0.755 5.106 4.340 0.017 0.000 0.262 85 L C -0.370 176.670 176.870 0.282 0.000 1.006 85 L CA -0.914 54.041 54.840 0.192 0.000 0.818 85 L CB 2.436 44.596 42.059 0.169 0.000 1.354 85 L HN 0.700 nan 8.230 nan 0.000 0.415 86 K N 1.453 121.966 120.400 0.188 0.000 2.482 86 K HA 0.549 4.879 4.320 0.017 0.000 0.257 86 K C -2.723 173.646 176.600 -0.384 0.000 0.969 86 K CA -1.910 54.304 56.287 -0.122 0.000 0.842 86 K CB 2.245 34.608 32.500 -0.228 0.000 1.359 86 K HN 0.157 nan 8.250 nan 0.000 0.441 87 P HA -0.003 nan 4.420 nan 0.000 0.268 87 P C -0.028 177.027 177.300 -0.410 0.000 1.208 87 P CA 0.074 62.844 63.100 -0.549 0.000 0.777 87 P CB 0.523 32.013 31.700 -0.351 0.000 0.875 88 Q N 0.108 119.607 119.800 -0.502 0.000 2.369 88 Q HA -0.007 4.343 4.340 0.017 0.000 0.206 88 Q C 0.509 176.353 176.000 -0.260 0.000 0.963 88 Q CA 0.954 56.335 55.803 -0.704 0.000 0.894 88 Q CB 0.079 28.228 28.738 -0.983 0.000 0.965 88 Q HN 0.633 nan 8.270 nan 0.000 0.475 89 S N -2.639 112.957 115.700 -0.172 0.000 2.611 89 S HA 0.266 4.746 4.470 0.017 0.000 0.268 89 S C -0.115 174.491 174.600 0.010 0.000 1.156 89 S CA -0.828 57.316 58.200 -0.095 0.000 0.817 89 S CB -0.088 63.106 63.200 -0.011 0.000 1.122 89 S HN 0.035 nan 8.310 nan 0.000 0.466 90 F N 0.828 120.929 119.950 0.252 0.000 2.407 90 F HA 0.217 4.749 4.527 0.008 0.000 0.299 90 F C 1.991 177.952 175.800 0.267 0.000 1.097 90 F CA 0.591 58.794 58.000 0.337 0.000 1.422 90 F CB -0.635 38.502 39.000 0.229 0.000 1.067 90 F HN 0.393 nan 8.300 nan 0.000 0.539 91 L N -0.921 120.483 121.223 0.302 0.000 2.056 91 L HA -0.173 4.177 4.340 0.017 0.000 0.207 91 L C 2.365 179.315 176.870 0.133 0.000 1.078 91 L CA 0.686 55.632 54.840 0.177 0.000 0.749 91 L CB -0.965 41.156 42.059 0.104 0.000 0.901 91 L HN -0.026 nan 8.230 nan 0.000 0.433 92 V N -1.031 118.941 119.914 0.096 0.000 2.295 92 V HA -0.284 3.846 4.120 0.017 0.000 0.246 92 V C 2.168 178.345 176.094 0.138 0.000 1.049 92 V CA 1.898 64.213 62.300 0.026 0.000 1.024 92 V CB -0.668 31.089 31.823 -0.110 0.000 0.648 92 V HN 0.571 nan 8.190 nan 0.000 0.447 93 W N 1.665 122.994 121.300 0.047 0.000 2.317 93 W HA -0.275 4.392 4.660 0.011 0.000 0.318 93 W C 2.482 179.081 176.519 0.133 0.000 1.227 93 W CA 2.186 59.613 57.345 0.137 0.000 1.269 93 W CB -0.912 28.776 29.460 0.380 0.000 1.155 93 W HN 0.398 nan 8.180 nan 0.000 0.484 94 N N -0.047 118.751 118.700 0.163 0.000 2.069 94 N HA -0.205 4.545 4.740 0.017 0.000 0.191 94 N C 1.811 177.294 175.510 -0.045 0.000 1.031 94 N CA 2.814 55.840 53.050 -0.039 0.000 0.852 94 N CB -0.834 37.678 38.487 0.042 0.000 1.018 94 N HN 0.116 nan 8.380 nan 0.000 0.423 95 A N 0.538 123.367 122.820 0.015 0.000 1.883 95 A HA -0.109 4.221 4.320 0.017 0.000 0.217 95 A C 2.333 179.915 177.584 -0.004 0.000 1.186 95 A CA 1.444 53.483 52.037 0.004 0.000 0.624 95 A CB -0.925 18.082 19.000 0.012 0.000 0.822 95 A HN 0.422 nan 8.150 nan 0.000 0.444 96 I N -0.368 120.206 120.570 0.007 0.000 2.151 96 I HA -0.341 3.840 4.170 0.017 0.000 0.243 96 I C 2.443 178.552 176.117 -0.012 0.000 1.080 96 I CA 1.997 63.312 61.300 0.024 0.000 1.339 96 I CB -0.275 37.777 38.000 0.086 0.000 1.039 96 I HN 0.306 nan 8.210 nan 0.000 0.409 97 K N -0.007 120.331 120.400 -0.103 0.000 2.148 97 K HA -0.143 4.187 4.320 0.017 0.000 0.204 97 K C 2.225 178.772 176.600 -0.089 0.000 1.050 97 K CA 1.020 57.219 56.287 -0.146 0.000 0.942 97 K CB -0.076 32.225 32.500 -0.330 0.000 0.724 97 K HN 0.088 nan 8.250 nan 0.000 0.446 98 R N -0.005 120.454 120.500 -0.069 0.000 2.161 98 R HA 0.027 4.377 4.340 0.017 0.000 0.213 98 R C 1.852 178.142 176.300 -0.016 0.000 1.055 98 R CA 0.618 56.694 56.100 -0.041 0.000 0.996 98 R CB 0.227 30.507 30.300 -0.033 0.000 0.901 98 R HN -0.029 nan 8.270 nan 0.000 0.456 99 V N -0.457 119.454 119.914 -0.004 0.000 2.922 99 V HA 0.156 4.286 4.120 0.017 0.000 0.242 99 V C 0.414 176.520 176.094 0.020 0.000 1.094 99 V CA 0.503 62.811 62.300 0.013 0.000 1.106 99 V CB -0.008 31.831 31.823 0.026 0.000 0.799 99 V HN -0.018 nan 8.190 nan 0.000 0.474 100 L N 0.000 121.239 121.223 0.026 0.000 2.949 100 L HA 0.000 4.350 4.340 0.017 0.000 0.249 100 L CA 0.000 54.863 54.840 0.038 0.000 0.813 100 L CB 0.000 42.098 42.059 0.065 0.000 0.961 100 L HN 0.000 nan 8.230 nan 0.000 0.502