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_F 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 0.000 175.520 175.510 0.016 0.000 1.280 5 N CA 0.000 53.059 53.050 0.016 0.000 0.885 5 N CB 0.000 38.500 38.487 0.022 0.000 1.341 6 I N 1.987 122.562 120.570 0.007 0.000 2.226 6 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 6 I C 2.347 178.465 176.117 0.002 0.000 1.100 6 I CA 1.335 62.640 61.300 0.009 0.000 1.374 6 I CB -0.063 37.932 38.000 -0.008 0.000 1.057 6 I HN 0.695 nan 8.210 nan 0.000 0.413 7 Q N 0.898 120.680 119.800 -0.031 0.000 2.050 7 Q HA -0.253 4.087 4.340 -0.001 0.000 0.202 7 Q C 1.691 177.636 176.000 -0.093 0.000 0.980 7 Q CA 2.062 57.817 55.803 -0.080 0.000 0.840 7 Q CB 0.075 28.771 28.738 -0.070 0.000 0.898 7 Q HN 0.403 nan 8.270 nan 0.000 0.424 8 D N 0.184 120.565 120.400 -0.033 0.000 2.117 8 D HA -0.153 4.487 4.640 -0.001 0.000 0.198 8 D C 1.992 178.307 176.300 0.026 0.000 0.982 8 D CA 1.106 55.117 54.000 0.018 0.000 0.828 8 D CB -0.137 40.740 40.800 0.129 0.000 0.967 8 D HN 0.351 nan 8.370 nan 0.000 0.464 9 Q N -0.559 119.262 119.800 0.034 0.000 2.030 9 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 9 Q C 2.118 178.120 176.000 0.004 0.000 0.986 9 Q CA 1.146 56.967 55.803 0.030 0.000 0.843 9 Q CB -0.331 28.431 28.738 0.040 0.000 0.904 9 Q HN 0.324 nan 8.270 nan 0.000 0.420 10 F N 1.118 120.977 119.950 -0.152 0.000 2.069 10 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 10 F C 1.894 177.513 175.800 -0.301 0.000 1.113 10 F CA 1.432 59.312 58.000 -0.199 0.000 1.214 10 F CB -0.094 38.782 39.000 -0.205 0.000 0.978 10 F HN -0.024 nan 8.300 nan 0.000 0.474 11 L N -0.022 121.066 121.223 -0.224 0.000 2.093 11 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 11 L C 2.122 178.767 176.870 -0.375 0.000 1.085 11 L CA 1.574 56.074 54.840 -0.568 0.000 0.755 11 L CB -0.775 40.504 42.059 -1.300 0.000 0.904 11 L HN 0.231 nan 8.230 nan 0.000 0.435 12 N N -0.119 118.493 118.700 -0.147 0.000 2.216 12 N HA -0.229 4.510 4.740 -0.001 0.000 0.183 12 N C 1.871 177.358 175.510 -0.039 0.000 1.017 12 N CA 1.024 54.129 53.050 0.092 0.000 0.861 12 N CB 0.048 38.636 38.487 0.167 0.000 0.986 12 N HN 0.287 nan 8.380 nan 0.000 0.428 13 Q N 0.405 120.130 119.800 -0.126 0.000 2.084 13 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 13 Q C 1.939 177.809 176.000 -0.216 0.000 0.978 13 Q CA 1.981 57.688 55.803 -0.160 0.000 0.844 13 Q CB -0.243 28.388 28.738 -0.178 0.000 0.898 13 Q HN 0.687 nan 8.270 nan 0.000 0.426 14 I N -2.197 118.169 120.570 -0.340 0.000 2.546 14 I HA -0.080 4.090 4.170 -0.001 0.000 0.255 14 I C 2.562 178.566 176.117 -0.188 0.000 1.163 14 I CA 0.934 62.044 61.300 -0.317 0.000 1.457 14 I CB -0.403 37.327 38.000 -0.449 0.000 1.092 14 I HN 0.068 nan 8.210 nan 0.000 0.434 15 R N 1.640 122.061 120.500 -0.133 0.000 2.066 15 R HA -0.128 4.212 4.340 -0.001 0.000 0.232 15 R C 2.245 178.515 176.300 -0.051 0.000 1.131 15 R CA 1.258 57.329 56.100 -0.048 0.000 0.955 15 R CB -0.077 30.262 30.300 0.065 0.000 0.851 15 R HN 0.203 nan 8.270 nan 0.000 0.432 16 K N 0.737 121.108 120.400 -0.048 0.000 2.097 16 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 16 K C 1.617 178.183 176.600 -0.057 0.000 1.049 16 K CA 1.366 57.627 56.287 -0.043 0.000 0.933 16 K CB 0.004 32.482 32.500 -0.037 0.000 0.717 16 K HN 0.401 nan 8.250 nan 0.000 0.442 17 E N 0.176 120.329 120.200 -0.078 0.000 2.489 17 E HA 0.003 4.352 4.350 -0.001 0.000 0.193 17 E C -0.394 176.154 176.600 -0.087 0.000 1.057 17 E CA -0.116 56.238 56.400 -0.076 0.000 0.866 17 E CB -0.378 29.272 29.700 -0.083 0.000 0.916 17 E HN 0.377 nan 8.360 nan 0.000 0.500 18 N N 1.582 120.218 118.700 -0.107 0.000 2.716 18 N HA -0.133 4.607 4.740 -0.001 0.000 0.250 18 N C -0.764 174.632 175.510 -0.190 0.000 1.033 18 N CA 0.338 53.295 53.050 -0.155 0.000 0.727 18 N CB -1.215 37.181 38.487 -0.151 0.000 0.950 18 N HN 0.061 nan 8.380 nan 0.000 0.541 19 T N 0.634 115.100 114.554 -0.146 0.000 2.888 19 T HA 0.049 4.399 4.350 -0.001 0.000 0.301 19 T C 0.349 174.994 174.700 -0.090 0.000 1.001 19 T CA -0.001 62.046 62.100 -0.089 0.000 1.147 19 T CB 0.350 69.156 68.868 -0.104 0.000 0.931 19 T HN 0.074 nan 8.240 nan 0.000 0.541 20 Y N 1.738 122.027 120.300 -0.019 0.000 2.411 20 Y HA 0.394 4.943 4.550 -0.001 0.000 0.333 20 Y C 0.545 176.455 175.900 0.016 0.000 1.186 20 Y CA 0.070 58.169 58.100 -0.001 0.000 1.381 20 Y CB 0.677 39.135 38.460 -0.003 0.000 1.273 20 Y HN 0.344 nan 8.280 nan 0.000 0.546 21 V N 3.113 123.154 119.914 0.212 0.000 2.841 21 V HA 0.403 4.522 4.120 -0.001 0.000 0.310 21 V C -0.692 175.486 176.094 0.140 0.000 1.090 21 V CA -0.597 61.819 62.300 0.194 0.000 0.930 21 V CB 2.425 34.386 31.823 0.230 0.000 1.014 21 V HN 0.799 nan 8.190 nan 0.000 0.425 22 T N 5.475 120.080 114.554 0.084 0.000 2.771 22 T HA 0.505 4.854 4.350 -0.001 0.000 0.291 22 T C -0.392 174.225 174.700 -0.139 0.000 0.954 22 T CA -0.189 61.836 62.100 -0.127 0.000 1.045 22 T CB 1.130 69.834 68.868 -0.273 0.000 0.917 22 T HN 0.506 nan 8.240 nan 0.000 0.484 23 V N 4.711 124.466 119.914 -0.265 0.000 2.347 23 V HA 0.418 4.538 4.120 -0.001 0.000 0.280 23 V C -0.514 175.359 176.094 -0.367 0.000 1.021 23 V CA -0.872 61.262 62.300 -0.278 0.000 0.847 23 V CB 0.275 31.968 31.823 -0.216 0.000 0.990 23 V HN 0.762 nan 8.190 nan 0.000 0.444 24 F N 4.865 124.716 119.950 -0.164 0.000 2.410 24 F HA 0.527 5.054 4.527 -0.000 0.000 0.349 24 F C 0.448 176.193 175.800 -0.091 0.000 1.117 24 F CA -0.368 57.566 58.000 -0.110 0.000 1.104 24 F CB 0.969 39.916 39.000 -0.088 0.000 1.122 24 F HN 0.241 nan 8.300 nan 0.000 0.483 25 L N 3.606 124.897 121.223 0.114 0.000 2.454 25 L HA 0.246 4.586 4.340 -0.001 0.000 0.256 25 L C 1.518 178.454 176.870 0.111 0.000 1.136 25 L CA -0.706 54.196 54.840 0.103 0.000 0.804 25 L CB 0.835 42.990 42.059 0.160 0.000 1.181 25 L HN 0.741 nan 8.230 nan 0.000 0.469 26 L N 1.350 122.628 121.223 0.091 0.000 2.131 26 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 26 L C 1.924 178.842 176.870 0.081 0.000 1.092 26 L CA 1.110 55.998 54.840 0.079 0.000 0.759 26 L CB -0.320 41.787 42.059 0.080 0.000 0.903 26 L HN 0.834 nan 8.230 nan 0.000 0.435 27 N N -0.046 118.712 118.700 0.098 0.000 2.449 27 N HA -0.028 4.711 4.740 -0.001 0.000 0.191 27 N C 1.231 176.814 175.510 0.122 0.000 1.161 27 N CA 0.921 54.029 53.050 0.097 0.000 0.863 27 N CB 0.112 38.653 38.487 0.089 0.000 0.980 27 N HN 0.256 nan 8.380 nan 0.000 0.458 28 G N -0.444 108.437 108.800 0.135 0.000 2.184 28 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.264 28 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.264 28 G C -0.109 174.894 174.900 0.171 0.000 0.975 28 G CA 0.325 45.514 45.100 0.148 0.000 0.642 28 G HN 0.521 nan 8.290 nan 0.000 0.536 29 F N 1.568 121.546 119.950 0.047 0.000 2.490 29 F HA 0.550 5.076 4.527 -0.001 0.000 0.336 29 F C 0.540 176.324 175.800 -0.027 0.000 1.178 29 F CA 0.617 58.625 58.000 0.013 0.000 1.301 29 F CB 0.738 39.739 39.000 0.001 0.000 1.175 29 F HN 0.267 nan 8.300 nan 0.000 0.593 30 Q N 6.198 125.370 119.800 -1.046 0.000 2.323 30 Q HA 0.472 4.812 4.340 -0.001 0.000 0.271 30 Q C -2.094 173.340 176.000 -0.942 0.000 1.048 30 Q CA -0.787 54.526 55.803 -0.817 0.000 0.792 30 Q CB 1.706 30.026 28.738 -0.697 0.000 1.280 30 Q HN 0.815 nan 8.270 nan 0.000 0.441 31 L N 2.882 123.814 121.223 -0.484 0.000 2.334 31 L HA 0.692 5.031 4.340 -0.001 0.000 0.273 31 L C -0.328 176.428 176.870 -0.189 0.000 1.013 31 L CA -0.972 53.745 54.840 -0.204 0.000 0.816 31 L CB 1.980 44.041 42.059 0.003 0.000 1.278 31 L HN 0.598 nan 8.230 nan 0.000 0.431 32 R N 0.966 121.418 120.500 -0.080 0.000 2.628 32 R HA 0.789 5.128 4.340 -0.001 0.000 0.288 32 R C -0.502 175.854 176.300 0.093 0.000 0.980 32 R CA -0.464 55.626 56.100 -0.016 0.000 0.891 32 R CB 2.232 32.512 30.300 -0.034 0.000 1.188 32 R HN 0.900 nan 8.270 nan 0.000 0.450 33 G N 1.122 110.019 108.800 0.162 0.000 2.356 33 G HA2 0.173 4.133 3.960 -0.001 0.000 0.281 33 G HA3 0.173 4.133 3.960 -0.001 0.000 0.281 33 G C -1.738 173.181 174.900 0.032 0.000 1.246 33 G CA -0.583 44.609 45.100 0.154 0.000 0.889 33 G HN 0.355 nan 8.290 nan 0.000 0.486 34 Q N -0.711 119.042 119.800 -0.077 0.000 2.375 34 Q HA 0.607 4.946 4.340 -0.001 0.000 0.271 34 Q C -0.907 175.060 176.000 -0.055 0.000 1.074 34 Q CA -0.811 54.900 55.803 -0.153 0.000 0.808 34 Q CB 3.267 31.821 28.738 -0.307 0.000 1.327 34 Q HN 0.385 nan 8.270 nan 0.000 0.441 35 V N 3.335 123.225 119.914 -0.039 0.000 2.488 35 V HA 0.096 4.216 4.120 -0.001 0.000 0.277 35 V C 0.515 176.616 176.094 0.013 0.000 1.046 35 V CA -0.039 62.269 62.300 0.014 0.000 0.986 35 V CB 1.036 32.861 31.823 0.002 0.000 0.989 35 V HN 0.690 nan 8.190 nan 0.000 0.475 36 K N 2.975 123.396 120.400 0.036 0.000 2.354 36 K HA 0.377 4.697 4.320 -0.001 0.000 0.194 36 K C 0.615 177.244 176.600 0.048 0.000 1.045 36 K CA 0.602 56.903 56.287 0.023 0.000 1.026 36 K CB 1.117 33.619 32.500 0.004 0.000 0.866 36 K HN 0.853 nan 8.250 nan 0.000 0.530 37 G N 0.666 109.533 108.800 0.110 0.000 2.466 37 G HA2 0.492 4.452 3.960 -0.001 0.000 0.291 37 G HA3 0.492 4.452 3.960 -0.001 0.000 0.291 37 G C -1.652 173.391 174.900 0.238 0.000 1.460 37 G CA -0.925 44.227 45.100 0.087 0.000 0.791 37 G HN 0.028 nan 8.290 nan 0.000 0.505 38 F N -0.771 119.169 119.950 -0.017 0.000 2.741 38 F HA 0.855 5.382 4.527 -0.000 0.000 0.313 38 F C -0.962 174.832 175.800 -0.009 0.000 1.153 38 F CA -0.934 57.062 58.000 -0.007 0.000 0.931 38 F CB 1.681 40.676 39.000 -0.008 0.000 1.335 38 F HN 0.759 nan 8.300 nan 0.000 0.460 39 D N -1.042 119.414 120.400 0.095 0.000 3.076 39 D HA 0.282 4.922 4.640 -0.001 0.000 0.301 39 D C -0.342 176.002 176.300 0.073 0.000 1.260 39 D CA -0.594 53.401 54.000 -0.009 0.000 1.027 39 D CB 0.164 40.959 40.800 -0.009 0.000 1.370 39 D HN 0.611 nan 8.370 nan 0.000 0.602 40 N N -1.244 117.418 118.700 -0.063 0.000 2.166 40 N HA -0.030 4.710 4.740 -0.001 0.000 0.186 40 N C 0.905 176.193 175.510 -0.370 0.000 1.019 40 N CA 1.112 53.986 53.050 -0.293 0.000 0.856 40 N CB -0.081 38.036 38.487 -0.617 0.000 0.993 40 N HN 0.213 nan 8.380 nan 0.000 0.426 41 F N -0.544 119.491 119.950 0.142 0.000 2.727 41 F HA 0.181 4.708 4.527 -0.001 0.000 0.302 41 F C 0.951 176.836 175.800 0.141 0.000 1.107 41 F CA -0.193 57.911 58.000 0.174 0.000 1.277 41 F CB 0.661 39.798 39.000 0.228 0.000 1.079 41 F HN -0.082 nan 8.300 nan 0.000 0.594 42 T N -1.794 112.890 114.554 0.217 0.000 2.883 42 T HA 0.757 5.107 4.350 -0.001 0.000 0.296 42 T C -1.046 173.734 174.700 0.134 0.000 1.117 42 T CA -0.813 61.330 62.100 0.071 0.000 1.006 42 T CB 2.210 71.017 68.868 -0.102 0.000 1.191 42 T HN -0.288 nan 8.240 nan 0.000 0.508 43 V N 1.750 121.724 119.914 0.101 0.000 2.638 43 V HA 0.566 4.685 4.120 -0.001 0.000 0.306 43 V C -0.920 175.232 176.094 0.097 0.000 1.052 43 V CA -0.899 61.501 62.300 0.167 0.000 0.885 43 V CB 1.565 33.531 31.823 0.238 0.000 0.999 43 V HN 0.945 nan 8.190 nan 0.000 0.424 44 L N 5.890 127.175 121.223 0.104 0.000 2.259 44 L HA 0.608 4.948 4.340 -0.001 0.000 0.288 44 L C -0.728 176.182 176.870 0.066 0.000 1.051 44 L CA 0.055 54.929 54.840 0.057 0.000 0.824 44 L CB 0.881 42.960 42.059 0.034 0.000 1.206 44 L HN 0.642 nan 8.230 nan 0.000 0.429 45 L N 4.488 125.747 121.223 0.058 0.000 2.309 45 L HA 0.501 4.841 4.340 -0.001 0.000 0.282 45 L C -0.257 176.634 176.870 0.034 0.000 1.036 45 L CA 0.025 54.900 54.840 0.059 0.000 0.806 45 L CB 1.525 43.633 42.059 0.082 0.000 1.220 45 L HN 0.660 nan 8.230 nan 0.000 0.429 46 E N 2.151 122.362 120.200 0.018 0.000 2.156 46 E HA 0.451 4.800 4.350 -0.001 0.000 0.279 46 E C -1.224 175.394 176.600 0.030 0.000 0.965 46 E CA -0.356 56.053 56.400 0.014 0.000 0.789 46 E CB 1.111 30.806 29.700 -0.008 0.000 1.098 46 E HN 0.624 nan 8.360 nan 0.000 0.397 47 S N 3.497 119.226 115.700 0.049 0.000 2.596 47 S HA 0.142 4.611 4.470 -0.001 0.000 0.318 47 S C -0.968 173.673 174.600 0.068 0.000 1.097 47 S CA -0.756 57.488 58.200 0.074 0.000 1.080 47 S CB 1.096 64.341 63.200 0.077 0.000 0.991 47 S HN 0.662 nan 8.310 nan 0.000 0.471 48 E N 1.784 122.035 120.200 0.086 0.000 2.183 48 E HA -0.249 4.101 4.350 -0.001 0.000 0.196 48 E C 1.058 177.686 176.600 0.046 0.000 1.364 48 E CA 0.589 57.031 56.400 0.069 0.000 0.700 48 E CB -1.878 27.855 29.700 0.056 0.000 1.106 48 E HN 1.170 nan 8.360 nan 0.000 0.347 49 G N -0.022 108.801 108.800 0.039 0.000 2.228 49 G HA2 -0.444 3.515 3.960 -0.001 0.000 0.270 49 G HA3 -0.444 3.515 3.960 -0.001 0.000 0.270 49 G C 0.262 175.173 174.900 0.019 0.000 0.976 49 G CA 1.015 46.129 45.100 0.023 0.000 0.636 49 G HN 0.372 nan 8.290 nan 0.000 0.542 50 K N 1.048 121.463 120.400 0.025 0.000 2.258 50 K HA 0.421 4.741 4.320 -0.001 0.000 0.284 50 K C 0.531 177.143 176.600 0.021 0.000 1.051 50 K CA -0.319 55.981 56.287 0.022 0.000 0.923 50 K CB 0.935 33.451 32.500 0.026 0.000 1.046 50 K HN 0.383 nan 8.250 nan 0.000 0.474 51 Q N 2.516 122.324 119.800 0.014 0.000 2.332 51 Q HA 0.047 4.387 4.340 -0.001 0.000 0.263 51 Q C -0.629 175.378 176.000 0.013 0.000 0.979 51 Q CA 0.273 56.083 55.803 0.011 0.000 0.885 51 Q CB 0.889 29.629 28.738 0.005 0.000 1.218 51 Q HN 0.407 nan 8.270 nan 0.000 0.405 52 Q N 2.197 122.007 119.800 0.016 0.000 2.304 52 Q HA 0.398 4.737 4.340 -0.001 0.000 0.270 52 Q C -1.397 174.601 176.000 -0.003 0.000 1.035 52 Q CA -0.906 54.903 55.803 0.010 0.000 0.781 52 Q CB 1.930 30.684 28.738 0.026 0.000 1.261 52 Q HN 0.393 nan 8.270 nan 0.000 0.444 53 L N 4.011 125.214 121.223 -0.033 0.000 2.260 53 L HA 0.455 4.795 4.340 -0.001 0.000 0.289 53 L C -1.202 175.592 176.870 -0.126 0.000 1.057 53 L CA 0.005 54.795 54.840 -0.082 0.000 0.811 53 L CB 0.526 42.512 42.059 -0.123 0.000 1.184 53 L HN 0.563 nan 8.230 nan 0.000 0.429 54 I N 5.014 125.518 120.570 -0.110 0.000 2.404 54 I HA 0.233 4.402 4.170 -0.001 0.000 0.293 54 I C -0.821 175.186 176.117 -0.184 0.000 0.992 54 I CA -0.902 60.343 61.300 -0.091 0.000 1.149 54 I CB 1.140 39.143 38.000 0.006 0.000 1.315 54 I HN 0.398 nan 8.210 nan 0.000 0.446 55 Y N 5.364 125.603 120.300 -0.103 0.000 2.465 55 Y HA 0.073 4.623 4.550 -0.001 0.000 0.331 55 Y C 1.487 177.247 175.900 -0.234 0.000 1.102 55 Y CA 0.065 58.004 58.100 -0.268 0.000 1.358 55 Y CB 0.645 38.643 38.460 -0.770 0.000 1.213 55 Y HN 0.494 nan 8.280 nan 0.000 0.525 56 K N 1.543 121.983 120.400 0.066 0.000 2.152 56 K HA -0.232 4.087 4.320 -0.001 0.000 0.206 56 K C 1.827 178.485 176.600 0.098 0.000 1.048 56 K CA 1.673 58.026 56.287 0.109 0.000 0.933 56 K CB -0.228 32.376 32.500 0.174 0.000 0.721 56 K HN 0.854 nan 8.250 nan 0.000 0.447 57 H N -1.209 117.995 119.070 0.224 0.000 2.518 57 H HA 0.028 4.584 4.556 -0.001 0.000 0.289 57 H C 1.344 176.736 175.328 0.106 0.000 1.051 57 H CA 0.948 57.081 56.048 0.142 0.000 1.280 57 H CB 0.042 29.866 29.762 0.103 0.000 1.380 57 H HN 0.149 nan 8.280 nan 0.000 0.566 58 A N 1.221 124.137 122.820 0.159 0.000 2.348 58 A HA 0.311 4.630 4.320 -0.001 0.000 0.224 58 A C 0.889 178.524 177.584 0.085 0.000 1.227 58 A CA -0.434 51.711 52.037 0.179 0.000 0.885 58 A CB 0.101 19.203 19.000 0.171 0.000 0.933 58 A HN 0.236 nan 8.150 nan 0.000 0.506 59 I N -0.605 119.988 120.570 0.037 0.000 2.428 59 I HA 0.224 4.394 4.170 -0.001 0.000 0.296 59 I C 1.469 177.569 176.117 -0.029 0.000 0.985 59 I CA -0.230 61.039 61.300 -0.052 0.000 1.260 59 I CB 1.986 39.869 38.000 -0.196 0.000 1.389 59 I HN 0.186 nan 8.210 nan 0.000 0.484 60 S N 2.804 118.481 115.700 -0.038 0.000 2.510 60 S HA 0.213 4.682 4.470 -0.001 0.000 0.230 60 S C 0.588 175.156 174.600 -0.053 0.000 1.066 60 S CA 0.567 58.758 58.200 -0.015 0.000 0.941 60 S CB 0.417 63.633 63.200 0.027 0.000 0.829 60 S HN 0.750 nan 8.310 nan 0.000 0.530 61 T N 1.010 115.518 114.554 -0.078 0.000 2.932 61 T HA 0.566 4.915 4.350 -0.001 0.000 0.318 61 T C -1.986 172.649 174.700 -0.107 0.000 1.265 61 T CA -0.465 61.613 62.100 -0.037 0.000 1.036 61 T CB 1.202 70.077 68.868 0.010 0.000 1.209 61 T HN 0.168 nan 8.240 nan 0.000 0.484 62 F N 1.494 121.504 119.950 0.099 0.000 2.458 62 F HA 0.730 5.257 4.527 -0.001 0.000 0.336 62 F C 0.371 176.311 175.800 0.233 0.000 1.114 62 F CA -0.891 57.218 58.000 0.183 0.000 0.987 62 F CB 1.663 40.800 39.000 0.228 0.000 1.130 62 F HN 0.635 nan 8.300 nan 0.000 0.458 63 A N 4.871 127.969 122.820 0.463 0.000 2.409 63 A HA 0.689 5.009 4.320 -0.001 0.000 0.300 63 A C -2.837 174.944 177.584 0.328 0.000 1.273 63 A CA -1.730 50.534 52.037 0.378 0.000 0.774 63 A CB 0.334 19.593 19.000 0.432 0.000 1.144 63 A HN 0.349 nan 8.150 nan 0.000 0.472 64 P HA 0.117 nan 4.420 nan 0.000 0.275 64 P C 0.657 178.042 177.300 0.141 0.000 1.228 64 P CA -0.136 63.079 63.100 0.192 0.000 0.786 64 P CB 0.876 32.629 31.700 0.088 0.000 0.927 65 Q N 0.614 120.485 119.800 0.117 0.000 2.112 65 Q HA -0.147 4.192 4.340 -0.001 0.000 0.206 65 Q C 0.123 176.161 176.000 0.064 0.000 0.987 65 Q CA 1.588 57.445 55.803 0.089 0.000 0.858 65 Q CB 0.163 28.965 28.738 0.107 0.000 0.905 65 Q HN 0.378 nan 8.270 nan 0.000 0.420 66 K N 0.940 121.368 120.400 0.046 0.000 2.385 66 K HA 0.329 4.648 4.320 -0.001 0.000 0.248 66 K C -0.889 175.720 176.600 0.014 0.000 0.955 66 K CA -0.776 55.527 56.287 0.027 0.000 0.816 66 K CB 1.159 33.666 32.500 0.012 0.000 1.250 66 K HN -0.006 nan 8.250 nan 0.000 0.434 67 N N 0.544 119.257 118.700 0.022 0.000 2.525 67 N HA 0.136 4.876 4.740 -0.001 0.000 0.271 67 N C -0.280 175.221 175.510 -0.015 0.000 1.194 67 N CA -0.321 52.747 53.050 0.030 0.000 0.964 67 N CB 0.757 39.273 38.487 0.049 0.000 1.126 67 N HN 0.169 nan 8.380 nan 0.000 0.452 68 V N 2.150 122.043 119.914 -0.034 0.000 2.546 68 V HA 0.085 4.205 4.120 -0.001 0.000 0.284 68 V C 0.635 176.716 176.094 -0.020 0.000 1.050 68 V CA -0.484 61.757 62.300 -0.098 0.000 0.981 68 V CB 0.959 32.632 31.823 -0.251 0.000 0.990 68 V HN 0.448 nan 8.190 nan 0.000 0.474 69 Q N 4.791 124.573 119.800 -0.030 0.000 2.294 69 Q HA 0.534 4.874 4.340 -0.001 0.000 0.257 69 Q C -1.053 174.947 176.000 0.000 0.000 0.955 69 Q CA -0.144 55.655 55.803 -0.006 0.000 0.936 69 Q CB 1.548 30.280 28.738 -0.009 0.000 1.188 69 Q HN 0.559 nan 8.270 nan 0.000 0.420 70 L N 1.061 122.296 121.223 0.020 0.000 2.354 70 L HA 0.545 4.884 4.340 -0.001 0.000 0.269 70 L C 0.188 177.070 176.870 0.021 0.000 1.005 70 L CA -0.759 54.098 54.840 0.027 0.000 0.819 70 L CB 2.007 44.099 42.059 0.056 0.000 1.311 70 L HN 0.528 nan 8.230 nan 0.000 0.423 71 E N 0.000 120.211 120.200 0.018 0.000 2.725 71 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 71 E CA 0.000 56.408 56.400 0.013 0.000 0.976 71 E CB 0.000 29.706 29.700 0.010 0.000 0.812 71 E HN 0.000 nan 8.360 nan 0.000 0.440