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 3hsb_1_D DATA FIRST_RESID 5 DATA SEQUENCE NIQDQFLNQI RKENTYVTVF LLNGFQLRGQ VKGFDNFTVL LESEGKQQLI DATA SEQUENCE YKHAISTFAP QKNVQLE 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.514 175.510 0.007 0.000 1.280 5 N CA 0.000 53.055 53.050 0.008 0.000 0.885 5 N CB 0.000 38.492 38.487 0.009 0.000 1.341 6 I N 1.905 122.475 120.570 0.000 0.000 2.226 6 I HA -0.274 3.897 4.170 0.002 0.000 0.245 6 I C 2.399 178.516 176.117 0.001 0.000 1.100 6 I CA 1.291 62.594 61.300 0.006 0.000 1.374 6 I CB -0.330 37.662 38.000 -0.013 0.000 1.057 6 I HN 0.708 nan 8.210 nan 0.000 0.413 7 Q N 1.186 120.960 119.800 -0.044 0.000 2.045 7 Q HA -0.267 4.074 4.340 0.002 0.000 0.206 7 Q C 1.722 177.645 176.000 -0.128 0.000 0.991 7 Q CA 2.270 58.016 55.803 -0.095 0.000 0.851 7 Q CB 0.015 28.697 28.738 -0.093 0.000 0.911 7 Q HN 0.436 nan 8.270 nan 0.000 0.418 8 D N -0.087 120.259 120.400 -0.090 0.000 2.183 8 D HA -0.125 4.516 4.640 0.002 0.000 0.203 8 D C 1.967 178.248 176.300 -0.030 0.000 0.969 8 D CA 0.916 54.861 54.000 -0.091 0.000 0.842 8 D CB -0.111 40.750 40.800 0.101 0.000 0.957 8 D HN 0.400 nan 8.370 nan 0.000 0.484 9 Q N -0.504 119.304 119.800 0.012 0.000 2.046 9 Q HA -0.122 4.219 4.340 0.002 0.000 0.200 9 Q C 2.067 178.060 176.000 -0.012 0.000 0.975 9 Q CA 0.757 56.572 55.803 0.020 0.000 0.836 9 Q CB -0.211 28.546 28.738 0.033 0.000 0.896 9 Q HN 0.267 nan 8.270 nan 0.000 0.428 10 F N 1.280 121.139 119.950 -0.151 0.000 2.065 10 F HA -0.276 4.253 4.527 0.003 0.000 0.298 10 F C 1.844 177.477 175.800 -0.279 0.000 1.112 10 F CA 1.486 59.372 58.000 -0.189 0.000 1.212 10 F CB -0.151 38.731 39.000 -0.197 0.000 0.975 10 F HN -0.023 nan 8.300 nan 0.000 0.476 11 L N -0.028 121.049 121.223 -0.243 0.000 2.017 11 L HA -0.248 4.093 4.340 0.002 0.000 0.208 11 L C 2.259 178.985 176.870 -0.240 0.000 1.073 11 L CA 1.713 56.247 54.840 -0.509 0.000 0.745 11 L CB -0.973 40.419 42.059 -1.113 0.000 0.894 11 L HN 0.222 nan 8.230 nan 0.000 0.432 12 N N -0.553 118.133 118.700 -0.023 0.000 2.061 12 N HA -0.241 4.500 4.740 0.002 0.000 0.193 12 N C 1.963 177.451 175.510 -0.035 0.000 1.030 12 N CA 1.365 54.490 53.050 0.125 0.000 0.856 12 N CB 0.017 38.592 38.487 0.147 0.000 1.023 12 N HN 0.185 nan 8.380 nan 0.000 0.424 13 Q N 0.305 120.030 119.800 -0.125 0.000 2.061 13 Q HA -0.132 4.208 4.340 0.002 0.000 0.204 13 Q C 2.297 178.163 176.000 -0.224 0.000 0.984 13 Q CA 1.577 57.277 55.803 -0.172 0.000 0.846 13 Q CB -0.597 28.014 28.738 -0.213 0.000 0.902 13 Q HN 0.759 nan 8.270 nan 0.000 0.421 14 I N -2.125 118.235 120.570 -0.350 0.000 2.493 14 I HA -0.139 4.032 4.170 0.002 0.000 0.254 14 I C 2.494 178.498 176.117 -0.188 0.000 1.160 14 I CA 1.046 62.154 61.300 -0.319 0.000 1.445 14 I CB -0.248 37.488 38.000 -0.440 0.000 1.086 14 I HN -0.019 nan 8.210 nan 0.000 0.433 15 R N 1.999 122.420 120.500 -0.130 0.000 2.056 15 R HA -0.102 4.239 4.340 0.002 0.000 0.227 15 R C 1.981 178.242 176.300 -0.065 0.000 1.149 15 R CA 1.446 57.509 56.100 -0.062 0.000 0.937 15 R CB -0.231 30.088 30.300 0.032 0.000 0.835 15 R HN 0.182 nan 8.270 nan 0.000 0.430 16 K N 0.980 121.348 120.400 -0.052 0.000 2.520 16 K HA -0.101 4.220 4.320 0.002 0.000 0.197 16 K C 0.954 177.517 176.600 -0.061 0.000 1.043 16 K CA 1.040 57.297 56.287 -0.049 0.000 0.944 16 K CB 0.069 32.545 32.500 -0.039 0.000 0.770 16 K HN 0.269 nan 8.250 nan 0.000 0.480 17 E N -0.572 119.580 120.200 -0.081 0.000 2.641 17 E HA 0.131 4.482 4.350 0.002 0.000 0.224 17 E C -0.490 176.056 176.600 -0.090 0.000 0.951 17 E CA -0.103 56.251 56.400 -0.076 0.000 1.102 17 E CB 0.177 29.830 29.700 -0.079 0.000 1.091 17 E HN 0.161 nan 8.360 nan 0.000 0.507 18 N N 1.490 120.119 118.700 -0.118 0.000 2.708 18 N HA -0.132 4.609 4.740 0.002 0.000 0.249 18 N C -0.480 174.887 175.510 -0.238 0.000 1.097 18 N CA 1.134 54.078 53.050 -0.177 0.000 0.710 18 N CB -1.951 36.443 38.487 -0.154 0.000 1.032 18 N HN 0.116 nan 8.380 nan 0.000 0.551 19 T N 0.832 115.284 114.554 -0.171 0.000 2.934 19 T HA 0.039 4.390 4.350 0.002 0.000 0.306 19 T C 0.700 175.295 174.700 -0.177 0.000 1.042 19 T CA 0.135 62.167 62.100 -0.114 0.000 1.145 19 T CB 0.320 69.129 68.868 -0.100 0.000 0.982 19 T HN 0.044 nan 8.240 nan 0.000 0.544 20 Y N 1.356 121.650 120.300 -0.009 0.000 2.346 20 Y HA 0.467 5.016 4.550 -0.001 0.000 0.330 20 Y C 0.492 176.407 175.900 0.025 0.000 1.178 20 Y CA -0.204 57.900 58.100 0.006 0.000 1.331 20 Y CB 0.866 39.329 38.460 0.005 0.000 1.253 20 Y HN 0.336 nan 8.280 nan 0.000 0.529 21 V N 2.788 122.817 119.914 0.192 0.000 2.841 21 V HA 0.419 4.540 4.120 0.002 0.000 0.310 21 V C -0.741 175.429 176.094 0.127 0.000 1.090 21 V CA -0.578 61.828 62.300 0.176 0.000 0.930 21 V CB 2.509 34.454 31.823 0.204 0.000 1.014 21 V HN 0.810 nan 8.190 nan 0.000 0.425 22 T N 5.208 119.800 114.554 0.064 0.000 2.767 22 T HA 0.535 4.886 4.350 0.002 0.000 0.288 22 T C -0.503 174.084 174.700 -0.188 0.000 0.963 22 T CA -0.225 61.788 62.100 -0.145 0.000 1.019 22 T CB 1.257 69.940 68.868 -0.308 0.000 0.923 22 T HN 0.455 nan 8.240 nan 0.000 0.468 23 V N 4.966 124.716 119.914 -0.273 0.000 2.334 23 V HA 0.416 4.537 4.120 0.002 0.000 0.281 23 V C -0.558 175.336 176.094 -0.332 0.000 1.016 23 V CA -0.858 61.263 62.300 -0.299 0.000 0.832 23 V CB 0.099 31.781 31.823 -0.234 0.000 0.999 23 V HN 0.748 nan 8.190 nan 0.000 0.439 24 F N 4.761 124.629 119.950 -0.137 0.000 2.384 24 F HA 0.567 5.096 4.527 0.002 0.000 0.338 24 F C 0.435 176.170 175.800 -0.109 0.000 1.103 24 F CA -0.323 57.629 58.000 -0.080 0.000 1.157 24 F CB 0.975 39.937 39.000 -0.064 0.000 1.167 24 F HN 0.231 nan 8.300 nan 0.000 0.529 25 L N 3.023 124.317 121.223 0.119 0.000 2.365 25 L HA 0.345 4.686 4.340 0.002 0.000 0.267 25 L C 1.160 178.047 176.870 0.028 0.000 1.033 25 L CA -0.885 53.987 54.840 0.054 0.000 0.802 25 L CB 1.038 43.151 42.059 0.090 0.000 1.267 25 L HN 0.655 nan 8.230 nan 0.000 0.457 26 L N 1.003 122.233 121.223 0.011 0.000 2.275 26 L HA -0.170 4.171 4.340 0.002 0.000 0.215 26 L C 1.451 178.280 176.870 -0.069 0.000 1.119 26 L CA 0.830 55.660 54.840 -0.015 0.000 0.790 26 L CB -0.406 41.659 42.059 0.010 0.000 0.919 26 L HN 0.787 nan 8.230 nan 0.000 0.443 27 N N -0.906 117.721 118.700 -0.121 0.000 2.230 27 N HA 0.084 4.825 4.740 0.002 0.000 0.202 27 N C 1.176 176.410 175.510 -0.459 0.000 1.119 27 N CA 0.675 53.548 53.050 -0.295 0.000 0.851 27 N CB 0.673 38.938 38.487 -0.369 0.000 0.990 27 N HN 0.150 nan 8.380 nan 0.000 0.497 28 G N -0.442 108.224 108.800 -0.223 0.000 2.268 28 G HA2 -0.286 3.675 3.960 0.002 0.000 0.240 28 G HA3 -0.286 3.675 3.960 0.002 0.000 0.240 28 G C 0.047 174.981 174.900 0.057 0.000 1.010 28 G CA -0.041 44.994 45.100 -0.108 0.000 0.618 28 G HN 0.366 nan 8.290 nan 0.000 0.516 29 F N 1.523 121.524 119.950 0.085 0.000 2.586 29 F HA 0.433 4.960 4.527 0.001 0.000 0.344 29 F C 1.040 176.873 175.800 0.056 0.000 1.188 29 F CA 0.660 58.698 58.000 0.063 0.000 1.359 29 F CB 0.438 39.459 39.000 0.035 0.000 1.129 29 F HN 0.274 nan 8.300 nan 0.000 0.609 30 Q N 1.957 121.883 119.800 0.209 0.000 2.397 30 Q HA 0.674 5.015 4.340 0.002 0.000 0.275 30 Q C -1.952 174.010 176.000 -0.062 0.000 1.090 30 Q CA -0.913 54.874 55.803 -0.028 0.000 0.809 30 Q CB 2.118 30.800 28.738 -0.092 0.000 1.362 30 Q HN 0.606 nan 8.270 nan 0.000 0.431 31 L N 1.602 122.741 121.223 -0.139 0.000 2.409 31 L HA 0.664 5.005 4.340 0.002 0.000 0.262 31 L C -0.679 176.129 176.870 -0.103 0.000 0.992 31 L CA -0.551 54.239 54.840 -0.084 0.000 0.817 31 L CB 2.164 44.197 42.059 -0.043 0.000 1.350 31 L HN 0.559 nan 8.230 nan 0.000 0.411 32 R N 0.346 120.822 120.500 -0.039 0.000 2.750 32 R HA 0.885 5.226 4.340 0.002 0.000 0.281 32 R C -0.691 175.658 176.300 0.082 0.000 0.972 32 R CA -0.153 55.954 56.100 0.011 0.000 0.912 32 R CB 2.327 32.632 30.300 0.007 0.000 1.187 32 R HN 0.867 nan 8.270 nan 0.000 0.464 33 G N 1.562 110.450 108.800 0.146 0.000 2.367 33 G HA2 0.083 4.044 3.960 0.002 0.000 0.272 33 G HA3 0.083 4.044 3.960 0.002 0.000 0.272 33 G C -1.860 173.049 174.900 0.015 0.000 1.271 33 G CA -0.733 44.450 45.100 0.140 0.000 0.893 33 G HN 0.461 nan 8.290 nan 0.000 0.485 34 Q N -0.820 118.921 119.800 -0.099 0.000 2.345 34 Q HA 0.626 4.966 4.340 0.002 0.000 0.268 34 Q C -0.711 175.249 176.000 -0.067 0.000 1.054 34 Q CA -0.900 54.795 55.803 -0.181 0.000 0.835 34 Q CB 3.167 31.712 28.738 -0.323 0.000 1.339 34 Q HN 0.371 nan 8.270 nan 0.000 0.447 35 V N 3.399 123.280 119.914 -0.054 0.000 2.427 35 V HA 0.037 4.158 4.120 0.002 0.000 0.268 35 V C 0.674 176.767 176.094 -0.002 0.000 1.046 35 V CA 0.059 62.362 62.300 0.005 0.000 0.970 35 V CB 0.739 32.562 31.823 0.000 0.000 1.001 35 V HN 0.673 nan 8.190 nan 0.000 0.476 36 K N 3.323 123.732 120.400 0.015 0.000 2.379 36 K HA 0.334 4.655 4.320 0.002 0.000 0.194 36 K C 0.724 177.330 176.600 0.011 0.000 1.031 36 K CA 0.608 56.895 56.287 0.000 0.000 1.037 36 K CB 0.814 33.309 32.500 -0.009 0.000 0.824 36 K HN 0.877 nan 8.250 nan 0.000 0.516 37 G N 0.916 109.754 108.800 0.064 0.000 2.325 37 G HA2 0.384 4.344 3.960 0.002 0.000 0.297 37 G HA3 0.384 4.344 3.960 0.002 0.000 0.297 37 G C -1.793 173.197 174.900 0.151 0.000 1.448 37 G CA -1.002 44.111 45.100 0.022 0.000 0.838 37 G HN 0.043 nan 8.290 nan 0.000 0.579 38 F N -0.464 119.477 119.950 -0.014 0.000 2.693 38 F HA 0.848 5.375 4.527 0.001 0.000 0.309 38 F C -0.848 174.953 175.800 0.003 0.000 1.129 38 F CA -0.922 57.078 58.000 -0.000 0.000 0.948 38 F CB 1.634 40.630 39.000 -0.007 0.000 1.315 38 F HN 0.772 nan 8.300 nan 0.000 0.447 39 D N -0.314 120.176 120.400 0.150 0.000 2.808 39 D HA 0.320 4.961 4.640 0.002 0.000 0.249 39 D C -0.158 176.224 176.300 0.137 0.000 1.151 39 D CA -0.599 53.446 54.000 0.076 0.000 1.089 39 D CB 0.160 40.991 40.800 0.052 0.000 1.295 39 D HN 0.628 nan 8.370 nan 0.000 0.631 40 N N -1.385 117.308 118.700 -0.011 0.000 2.223 40 N HA -0.043 4.698 4.740 0.002 0.000 0.185 40 N C 0.893 176.153 175.510 -0.417 0.000 1.016 40 N CA 1.015 53.905 53.050 -0.268 0.000 0.863 40 N CB -0.115 38.049 38.487 -0.538 0.000 0.983 40 N HN 0.232 nan 8.380 nan 0.000 0.429 41 F N -0.488 119.562 119.950 0.166 0.000 2.717 41 F HA 0.192 4.719 4.527 0.001 0.000 0.297 41 F C 0.917 176.845 175.800 0.214 0.000 1.113 41 F CA -0.155 57.968 58.000 0.205 0.000 1.319 41 F CB 0.573 39.721 39.000 0.247 0.000 1.097 41 F HN -0.098 nan 8.300 nan 0.000 0.595 42 T N -2.031 112.689 114.554 0.277 0.000 2.864 42 T HA 0.741 5.092 4.350 0.002 0.000 0.299 42 T C -1.124 173.681 174.700 0.175 0.000 1.166 42 T CA -0.840 61.350 62.100 0.150 0.000 1.007 42 T CB 2.153 71.030 68.868 0.015 0.000 1.219 42 T HN -0.294 nan 8.240 nan 0.000 0.506 43 V N 1.928 121.930 119.914 0.146 0.000 2.531 43 V HA 0.574 4.695 4.120 0.002 0.000 0.301 43 V C -0.818 175.344 176.094 0.114 0.000 1.034 43 V CA -0.893 61.525 62.300 0.198 0.000 0.865 43 V CB 1.540 33.527 31.823 0.273 0.000 0.995 43 V HN 0.949 nan 8.190 nan 0.000 0.424 44 L N 6.000 127.287 121.223 0.106 0.000 2.261 44 L HA 0.607 4.948 4.340 0.002 0.000 0.289 44 L C -0.699 176.206 176.870 0.058 0.000 1.059 44 L CA 0.199 55.070 54.840 0.051 0.000 0.816 44 L CB 0.922 42.999 42.059 0.029 0.000 1.191 44 L HN 0.626 nan 8.230 nan 0.000 0.431 45 L N 4.460 125.710 121.223 0.046 0.000 2.331 45 L HA 0.555 4.896 4.340 0.002 0.000 0.275 45 L C -0.484 176.397 176.870 0.019 0.000 1.022 45 L CA -0.114 54.754 54.840 0.045 0.000 0.812 45 L CB 1.778 43.874 42.059 0.061 0.000 1.257 45 L HN 0.708 nan 8.230 nan 0.000 0.435 46 E N 1.570 121.775 120.200 0.008 0.000 2.165 46 E HA 0.512 4.863 4.350 0.002 0.000 0.266 46 E C -1.502 175.109 176.600 0.019 0.000 0.889 46 E CA -0.439 55.964 56.400 0.004 0.000 0.756 46 E CB 1.150 30.844 29.700 -0.010 0.000 1.131 46 E HN 0.642 nan 8.360 nan 0.000 0.411 47 S N 3.881 119.598 115.700 0.028 0.000 2.498 47 S HA 0.137 4.608 4.470 0.002 0.000 0.317 47 S C -0.902 173.725 174.600 0.044 0.000 1.090 47 S CA -0.856 57.373 58.200 0.049 0.000 1.089 47 S CB 1.071 64.291 63.200 0.034 0.000 0.997 47 S HN 0.726 nan 8.310 nan 0.000 0.470 48 E N 1.619 121.859 120.200 0.067 0.000 2.160 48 E HA -0.267 4.084 4.350 0.002 0.000 0.180 48 E C 0.924 177.542 176.600 0.030 0.000 1.452 48 E CA 0.439 56.869 56.400 0.049 0.000 0.683 48 E CB -2.316 27.404 29.700 0.033 0.000 1.072 48 E HN 1.320 nan 8.360 nan 0.000 0.332 49 G N 0.956 109.773 108.800 0.028 0.000 2.304 49 G HA2 -0.424 3.537 3.960 0.002 0.000 0.252 49 G HA3 -0.424 3.537 3.960 0.002 0.000 0.252 49 G C 0.171 175.076 174.900 0.009 0.000 1.014 49 G CA 0.769 45.878 45.100 0.015 0.000 0.619 49 G HN 0.791 nan 8.290 nan 0.000 0.525 50 K N 0.815 121.221 120.400 0.009 0.000 2.235 50 K HA 0.702 5.023 4.320 0.002 0.000 0.266 50 K C -0.039 176.562 176.600 0.002 0.000 0.980 50 K CA -0.849 55.440 56.287 0.004 0.000 0.849 50 K CB 1.829 34.330 32.500 0.002 0.000 1.098 50 K HN 0.290 nan 8.250 nan 0.000 0.445 51 Q N 2.110 121.908 119.800 -0.002 0.000 2.330 51 Q HA 0.016 4.357 4.340 0.002 0.000 0.279 51 Q C -0.571 175.425 176.000 -0.006 0.000 1.024 51 Q CA 0.438 56.239 55.803 -0.004 0.000 0.900 51 Q CB 0.711 29.444 28.738 -0.008 0.000 1.221 51 Q HN 0.469 nan 8.270 nan 0.000 0.396 52 Q N 2.289 122.086 119.800 -0.005 0.000 2.292 52 Q HA 0.312 4.653 4.340 0.002 0.000 0.270 52 Q C -1.390 174.597 176.000 -0.023 0.000 1.024 52 Q CA -0.865 54.930 55.803 -0.013 0.000 0.768 52 Q CB 1.942 30.676 28.738 -0.006 0.000 1.250 52 Q HN 0.422 nan 8.270 nan 0.000 0.447 53 L N 4.302 125.494 121.223 -0.052 0.000 2.278 53 L HA 0.425 4.766 4.340 0.002 0.000 0.287 53 L C -0.988 175.795 176.870 -0.146 0.000 1.072 53 L CA 0.108 54.892 54.840 -0.094 0.000 0.819 53 L CB 0.459 42.439 42.059 -0.132 0.000 1.176 53 L HN 0.516 nan 8.230 nan 0.000 0.435 54 I N 5.184 125.687 120.570 -0.110 0.000 2.404 54 I HA 0.238 4.409 4.170 0.002 0.000 0.293 54 I C -0.815 175.218 176.117 -0.140 0.000 0.992 54 I CA -0.866 60.378 61.300 -0.093 0.000 1.149 54 I CB 1.027 39.023 38.000 -0.007 0.000 1.315 54 I HN 0.394 nan 8.210 nan 0.000 0.446 55 Y N 5.332 125.566 120.300 -0.109 0.000 2.442 55 Y HA 0.092 4.644 4.550 0.002 0.000 0.330 55 Y C 1.480 177.242 175.900 -0.230 0.000 1.129 55 Y CA -0.054 57.890 58.100 -0.260 0.000 1.365 55 Y CB 0.624 38.617 38.460 -0.778 0.000 1.233 55 Y HN 0.493 nan 8.280 nan 0.000 0.529 56 K N 1.435 121.894 120.400 0.099 0.000 2.152 56 K HA -0.221 4.100 4.320 0.002 0.000 0.206 56 K C 1.902 178.554 176.600 0.086 0.000 1.048 56 K CA 1.641 57.994 56.287 0.110 0.000 0.933 56 K CB -0.220 32.378 32.500 0.163 0.000 0.721 56 K HN 0.855 nan 8.250 nan 0.000 0.447 57 H N -0.965 118.225 119.070 0.200 0.000 2.456 57 H HA 0.025 4.582 4.556 0.002 0.000 0.296 57 H C 1.534 176.916 175.328 0.090 0.000 1.079 57 H CA 1.063 57.183 56.048 0.119 0.000 1.322 57 H CB 0.011 29.822 29.762 0.081 0.000 1.388 57 H HN 0.142 nan 8.280 nan 0.000 0.538 58 A N 1.408 124.254 122.820 0.044 0.000 2.251 58 A HA 0.256 4.577 4.320 0.002 0.000 0.209 58 A C 1.101 178.712 177.584 0.045 0.000 1.187 58 A CA -0.346 51.763 52.037 0.119 0.000 0.823 58 A CB -0.148 18.915 19.000 0.105 0.000 0.846 58 A HN 0.270 nan 8.150 nan 0.000 0.486 59 I N -0.121 120.449 120.570 0.000 0.000 2.365 59 I HA 0.120 4.291 4.170 0.002 0.000 0.291 59 I C 1.603 177.685 176.117 -0.058 0.000 1.004 59 I CA -0.174 61.075 61.300 -0.083 0.000 1.311 59 I CB 1.830 39.703 38.000 -0.212 0.000 1.401 59 I HN 0.233 nan 8.210 nan 0.000 0.491 60 S N 3.675 119.339 115.700 -0.061 0.000 2.371 60 S HA 0.113 4.584 4.470 0.002 0.000 0.219 60 S C 0.663 175.222 174.600 -0.068 0.000 1.040 60 S CA 0.802 58.977 58.200 -0.041 0.000 0.958 60 S CB 0.301 63.492 63.200 -0.014 0.000 0.860 60 S HN 0.747 nan 8.310 nan 0.000 0.487 61 T N 1.110 115.607 114.554 -0.095 0.000 3.041 61 T HA 0.493 4.844 4.350 0.002 0.000 0.321 61 T C -1.825 172.812 174.700 -0.105 0.000 1.184 61 T CA -0.464 61.619 62.100 -0.028 0.000 1.050 61 T CB 1.125 70.039 68.868 0.075 0.000 1.159 61 T HN 0.173 nan 8.240 nan 0.000 0.469 62 F N 1.980 121.972 119.950 0.070 0.000 2.404 62 F HA 0.658 5.185 4.527 0.001 0.000 0.354 62 F C 0.563 176.481 175.800 0.196 0.000 1.122 62 F CA -0.792 57.292 58.000 0.141 0.000 1.080 62 F CB 1.338 40.462 39.000 0.205 0.000 1.131 62 F HN 0.660 nan 8.300 nan 0.000 0.471 63 A N 6.173 129.222 122.820 0.382 0.000 2.394 63 A HA 0.596 4.917 4.320 0.002 0.000 0.333 63 A C -2.667 175.090 177.584 0.288 0.000 1.397 63 A CA -1.667 50.565 52.037 0.326 0.000 0.884 63 A CB -0.083 19.133 19.000 0.358 0.000 1.147 63 A HN 0.359 nan 8.150 nan 0.000 0.505 64 P HA 0.124 nan 4.420 nan 0.000 0.277 64 P C 0.520 177.907 177.300 0.146 0.000 1.240 64 P CA -0.181 63.038 63.100 0.197 0.000 0.798 64 P CB 1.155 32.928 31.700 0.121 0.000 0.979 65 Q N 1.109 120.987 119.800 0.129 0.000 1.975 65 Q HA -0.126 4.215 4.340 0.002 0.000 0.205 65 Q C 0.338 176.386 176.000 0.080 0.000 0.990 65 Q CA 1.511 57.378 55.803 0.107 0.000 0.845 65 Q CB 0.081 28.896 28.738 0.128 0.000 0.913 65 Q HN 0.363 nan 8.270 nan 0.000 0.420 66 K N 1.612 122.050 120.400 0.063 0.000 2.123 66 K HA 0.258 4.579 4.320 0.002 0.000 0.259 66 K C -0.716 175.898 176.600 0.024 0.000 0.960 66 K CA -0.579 55.731 56.287 0.038 0.000 0.872 66 K CB 1.096 33.611 32.500 0.024 0.000 1.079 66 K HN 0.146 nan 8.250 nan 0.000 0.440 67 N N 0.722 119.439 118.700 0.028 0.000 2.525 67 N HA 0.146 4.887 4.740 0.002 0.000 0.271 67 N C -0.250 175.253 175.510 -0.011 0.000 1.194 67 N CA -0.317 52.752 53.050 0.031 0.000 0.964 67 N CB 0.811 39.330 38.487 0.052 0.000 1.126 67 N HN 0.145 nan 8.380 nan 0.000 0.452 68 V N 1.422 121.319 119.914 -0.029 0.000 2.644 68 V HA 0.221 4.342 4.120 0.002 0.000 0.295 68 V C 0.476 176.555 176.094 -0.025 0.000 1.053 68 V CA -0.702 61.544 62.300 -0.090 0.000 0.987 68 V CB 1.090 32.777 31.823 -0.226 0.000 1.006 68 V HN 0.483 nan 8.190 nan 0.000 0.472 69 Q N 3.230 123.009 119.800 -0.036 0.000 2.256 69 Q HA 0.751 5.092 4.340 0.002 0.000 0.254 69 Q C -1.195 174.803 176.000 -0.004 0.000 0.916 69 Q CA -0.214 55.583 55.803 -0.011 0.000 0.932 69 Q CB 1.532 30.262 28.738 -0.014 0.000 1.207 69 Q HN 0.553 nan 8.270 nan 0.000 0.426 70 L N 1.687 122.920 121.223 0.016 0.000 2.465 70 L HA 0.513 4.854 4.340 0.002 0.000 0.257 70 L C -0.451 176.432 176.870 0.022 0.000 0.988 70 L CA -0.966 53.890 54.840 0.026 0.000 0.827 70 L CB 2.045 44.139 42.059 0.059 0.000 1.397 70 L HN 0.638 nan 8.230 nan 0.000 0.410 71 E N 0.000 120.212 120.200 0.019 0.000 2.725 71 E HA 0.000 4.351 4.350 0.002 0.000 0.291 71 E CA 0.000 56.410 56.400 0.017 0.000 0.976 71 E CB 0.000 29.707 29.700 0.011 0.000 0.812 71 E HN 0.000 nan 8.360 nan 0.000 0.440