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_C DATA FIRST_RESID 5 DATA SEQUENCE NIQDQFLNQI RKENTYVTVF LLNGFQLRGQ VKGFDNFTVL LESEGKQQLI DATA SEQUENCE YKHAISTFAP QKNVQL 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 0.000 175.512 175.510 0.004 0.000 1.280 5 N CA 0.000 53.053 53.050 0.005 0.000 0.885 5 N CB 0.000 38.494 38.487 0.012 0.000 1.341 6 I N 1.565 122.133 120.570 -0.003 0.000 2.264 6 I HA -0.230 3.940 4.170 0.001 0.000 0.248 6 I C 2.602 178.709 176.117 -0.016 0.000 1.111 6 I CA 1.443 62.743 61.300 -0.001 0.000 1.382 6 I CB -0.213 37.777 38.000 -0.017 0.000 1.060 6 I HN 0.617 nan 8.210 nan 0.000 0.418 7 Q N 0.530 120.299 119.800 -0.053 0.000 2.030 7 Q HA -0.263 4.077 4.340 0.001 0.000 0.204 7 Q C 1.632 177.544 176.000 -0.146 0.000 0.986 7 Q CA 2.047 57.785 55.803 -0.109 0.000 0.843 7 Q CB -0.052 28.631 28.738 -0.091 0.000 0.904 7 Q HN 0.443 nan 8.270 nan 0.000 0.420 8 D N -0.168 120.177 120.400 -0.091 0.000 2.219 8 D HA -0.115 4.526 4.640 0.001 0.000 0.205 8 D C 1.789 178.080 176.300 -0.015 0.000 0.970 8 D CA 0.887 54.848 54.000 -0.066 0.000 0.851 8 D CB 0.020 40.872 40.800 0.086 0.000 0.943 8 D HN 0.396 nan 8.370 nan 0.000 0.488 9 Q N -0.887 118.919 119.800 0.010 0.000 2.137 9 Q HA -0.026 4.314 4.340 0.001 0.000 0.198 9 Q C 1.892 177.903 176.000 0.018 0.000 0.960 9 Q CA 0.417 56.238 55.803 0.029 0.000 0.847 9 Q CB -0.041 28.720 28.738 0.040 0.000 0.915 9 Q HN 0.279 nan 8.270 nan 0.000 0.448 10 F N 0.853 120.706 119.950 -0.162 0.000 2.146 10 F HA -0.145 4.382 4.527 0.000 0.000 0.298 10 F C 1.738 177.355 175.800 -0.305 0.000 1.096 10 F CA 1.021 58.901 58.000 -0.199 0.000 1.275 10 F CB 0.153 39.029 39.000 -0.205 0.000 1.008 10 F HN -0.031 nan 8.300 nan 0.000 0.480 11 L N -0.007 121.076 121.223 -0.234 0.000 2.109 11 L HA -0.188 4.152 4.340 0.001 0.000 0.207 11 L C 2.291 178.980 176.870 -0.303 0.000 1.086 11 L CA 0.834 55.351 54.840 -0.538 0.000 0.760 11 L CB -0.701 40.607 42.059 -1.251 0.000 0.910 11 L HN 0.182 nan 8.230 nan 0.000 0.437 12 N N -0.027 118.603 118.700 -0.116 0.000 2.166 12 N HA -0.224 4.516 4.740 0.001 0.000 0.186 12 N C 1.878 177.372 175.510 -0.027 0.000 1.019 12 N CA 1.416 54.524 53.050 0.096 0.000 0.856 12 N CB 0.140 38.728 38.487 0.168 0.000 0.993 12 N HN 0.282 nan 8.380 nan 0.000 0.426 13 Q N 0.521 120.247 119.800 -0.124 0.000 2.137 13 Q HA 0.089 4.429 4.340 0.001 0.000 0.198 13 Q C 2.124 178.008 176.000 -0.193 0.000 0.960 13 Q CA 0.700 56.415 55.803 -0.146 0.000 0.847 13 Q CB -0.185 28.451 28.738 -0.170 0.000 0.915 13 Q HN 0.623 nan 8.270 nan 0.000 0.448 14 I N -1.834 118.547 120.570 -0.316 0.000 2.567 14 I HA -0.188 3.982 4.170 0.001 0.000 0.257 14 I C 2.222 178.256 176.117 -0.139 0.000 1.184 14 I CA 1.360 62.497 61.300 -0.271 0.000 1.451 14 I CB -0.213 37.554 38.000 -0.389 0.000 1.089 14 I HN 0.043 nan 8.210 nan 0.000 0.441 15 R N 1.742 122.188 120.500 -0.089 0.000 2.080 15 R HA -0.021 4.320 4.340 0.001 0.000 0.222 15 R C 2.089 178.379 176.300 -0.016 0.000 1.107 15 R CA 0.954 57.045 56.100 -0.016 0.000 0.980 15 R CB 0.015 30.364 30.300 0.083 0.000 0.879 15 R HN 0.369 nan 8.270 nan 0.000 0.439 16 K N -0.095 120.292 120.400 -0.023 0.000 2.137 16 K HA -0.025 4.295 4.320 0.001 0.000 0.202 16 K C 0.976 177.561 176.600 -0.025 0.000 1.052 16 K CA 0.821 57.097 56.287 -0.019 0.000 0.961 16 K CB 0.274 32.766 32.500 -0.014 0.000 0.741 16 K HN 0.039 nan 8.250 nan 0.000 0.452 17 E N 1.245 121.421 120.200 -0.041 0.000 2.403 17 E HA 0.045 4.396 4.350 0.001 0.000 0.187 17 E C -0.705 175.879 176.600 -0.026 0.000 1.073 17 E CA -0.106 56.273 56.400 -0.034 0.000 0.888 17 E CB -0.634 29.038 29.700 -0.047 0.000 1.035 17 E HN 0.174 nan 8.360 nan 0.000 0.471 18 N N 1.011 119.694 118.700 -0.029 0.000 2.702 18 N HA -0.183 4.557 4.740 0.001 0.000 0.261 18 N C -0.662 174.844 175.510 -0.005 0.000 0.965 18 N CA 0.878 53.915 53.050 -0.022 0.000 0.795 18 N CB -1.539 36.947 38.487 -0.002 0.000 0.909 18 N HN 0.101 nan 8.380 nan 0.000 0.546 19 T N 0.671 115.207 114.554 -0.030 0.000 2.870 19 T HA 0.032 4.382 4.350 0.001 0.000 0.300 19 T C 0.773 175.479 174.700 0.010 0.000 0.989 19 T CA -0.249 61.855 62.100 0.007 0.000 1.139 19 T CB 0.311 69.144 68.868 -0.058 0.000 0.920 19 T HN 0.114 nan 8.240 nan 0.000 0.537 20 Y N 2.675 122.965 120.300 -0.016 0.000 2.691 20 Y HA 0.152 4.702 4.550 0.000 0.000 0.359 20 Y C 0.735 176.642 175.900 0.011 0.000 1.292 20 Y CA 0.050 58.148 58.100 -0.003 0.000 1.822 20 Y CB -0.273 38.185 38.460 -0.004 0.000 1.481 20 Y HN 0.325 nan 8.280 nan 0.000 0.461 21 V N 4.769 124.683 119.914 -0.000 0.000 2.406 21 V HA 0.228 4.349 4.120 0.001 0.000 0.272 21 V C 0.242 176.384 176.094 0.080 0.000 1.043 21 V CA -0.371 61.980 62.300 0.085 0.000 0.915 21 V CB 1.062 32.944 31.823 0.099 0.000 0.988 21 V HN 0.603 nan 8.190 nan 0.000 0.466 22 T N 6.214 120.828 114.554 0.100 0.000 2.910 22 T HA 0.486 4.836 4.350 0.001 0.000 0.293 22 T C -0.341 174.349 174.700 -0.016 0.000 1.015 22 T CA -0.256 61.833 62.100 -0.018 0.000 1.094 22 T CB 1.341 70.171 68.868 -0.063 0.000 0.968 22 T HN 0.542 nan 8.240 nan 0.000 0.521 23 V N 3.526 123.332 119.914 -0.180 0.000 2.409 23 V HA 0.418 4.539 4.120 0.001 0.000 0.290 23 V C -0.840 175.076 176.094 -0.297 0.000 1.017 23 V CA -0.891 61.307 62.300 -0.170 0.000 0.841 23 V CB 0.590 32.359 31.823 -0.090 0.000 1.003 23 V HN 0.748 nan 8.190 nan 0.000 0.426 24 F N 4.555 124.417 119.950 -0.147 0.000 2.408 24 F HA 0.601 5.128 4.527 0.001 0.000 0.344 24 F C 0.343 176.080 175.800 -0.104 0.000 1.112 24 F CA -0.371 57.564 58.000 -0.108 0.000 1.096 24 F CB 1.276 40.219 39.000 -0.094 0.000 1.129 24 F HN 0.221 nan 8.300 nan 0.000 0.486 25 L N 3.730 125.032 121.223 0.132 0.000 2.358 25 L HA 0.334 4.674 4.340 0.001 0.000 0.268 25 L C 1.289 178.225 176.870 0.109 0.000 1.032 25 L CA -0.879 54.022 54.840 0.102 0.000 0.805 25 L CB 1.376 43.529 42.059 0.156 0.000 1.253 25 L HN 0.683 nan 8.230 nan 0.000 0.452 26 L N 1.166 122.438 121.223 0.082 0.000 2.081 26 L HA -0.246 4.094 4.340 0.001 0.000 0.212 26 L C 1.903 178.820 176.870 0.078 0.000 1.080 26 L CA 1.432 56.313 54.840 0.069 0.000 0.754 26 L CB -0.557 41.542 42.059 0.067 0.000 0.893 26 L HN 0.836 nan 8.230 nan 0.000 0.433 27 N N 0.358 119.118 118.700 0.099 0.000 2.515 27 N HA -0.040 4.700 4.740 0.001 0.000 0.191 27 N C 1.275 176.865 175.510 0.134 0.000 1.182 27 N CA 0.951 54.062 53.050 0.102 0.000 0.879 27 N CB 0.007 38.554 38.487 0.100 0.000 0.984 27 N HN 0.334 nan 8.380 nan 0.000 0.453 28 G N -0.603 108.288 108.800 0.151 0.000 2.234 28 G HA2 -0.331 3.630 3.960 0.001 0.000 0.260 28 G HA3 -0.331 3.630 3.960 0.001 0.000 0.260 28 G C -0.087 174.939 174.900 0.209 0.000 0.987 28 G CA 0.241 45.449 45.100 0.181 0.000 0.625 28 G HN 0.509 nan 8.290 nan 0.000 0.532 29 F N 3.177 123.169 119.950 0.071 0.000 2.563 29 F HA 0.473 5.001 4.527 0.001 0.000 0.363 29 F C 0.925 176.709 175.800 -0.026 0.000 1.123 29 F CA 0.596 58.611 58.000 0.026 0.000 1.307 29 F CB 0.578 39.584 39.000 0.009 0.000 1.115 29 F HN 0.453 nan 8.300 nan 0.000 0.592 30 Q N 7.146 126.340 119.800 -1.011 0.000 2.365 30 Q HA 0.694 5.034 4.340 0.001 0.000 0.269 30 Q C -1.705 173.786 176.000 -0.849 0.000 1.061 30 Q CA -1.081 54.206 55.803 -0.860 0.000 0.816 30 Q CB 2.580 30.759 28.738 -0.931 0.000 1.325 30 Q HN 0.752 nan 8.270 nan 0.000 0.446 31 L N -0.411 120.555 121.223 -0.429 0.000 2.409 31 L HA 0.748 5.089 4.340 0.001 0.000 0.262 31 L C -0.837 175.940 176.870 -0.154 0.000 0.992 31 L CA -1.400 53.328 54.840 -0.187 0.000 0.817 31 L CB 1.865 43.953 42.059 0.050 0.000 1.350 31 L HN 0.538 nan 8.230 nan 0.000 0.411 32 R N 1.439 121.887 120.500 -0.087 0.000 2.664 32 R HA 0.945 5.286 4.340 0.001 0.000 0.286 32 R C -0.118 176.084 176.300 -0.163 0.000 0.967 32 R CA -0.634 55.426 56.100 -0.067 0.000 0.933 32 R CB 1.774 32.132 30.300 0.095 0.000 1.146 32 R HN 1.012 nan 8.270 nan 0.000 0.468 33 G N 0.524 109.118 108.800 -0.342 0.000 2.348 33 G HA2 0.274 4.235 3.960 0.001 0.000 0.296 33 G HA3 0.274 4.235 3.960 0.001 0.000 0.296 33 G C -1.780 172.840 174.900 -0.467 0.000 1.258 33 G CA -0.725 44.104 45.100 -0.451 0.000 0.868 33 G HN 0.368 nan 8.290 nan 0.000 0.488 34 Q N -0.791 118.824 119.800 -0.308 0.000 2.394 34 Q HA 0.634 4.974 4.340 0.001 0.000 0.273 34 Q C -0.841 175.107 176.000 -0.088 0.000 1.089 34 Q CA -0.930 54.757 55.803 -0.194 0.000 0.812 34 Q CB 3.239 31.872 28.738 -0.176 0.000 1.353 34 Q HN 0.384 nan 8.270 nan 0.000 0.438 35 V N 2.595 122.481 119.914 -0.047 0.000 2.583 35 V HA 0.113 4.233 4.120 0.001 0.000 0.287 35 V C 0.493 176.602 176.094 0.026 0.000 1.051 35 V CA -0.047 62.261 62.300 0.013 0.000 1.010 35 V CB 1.078 32.916 31.823 0.023 0.000 0.988 35 V HN 0.712 nan 8.190 nan 0.000 0.478 36 K N 2.482 122.906 120.400 0.040 0.000 2.412 36 K HA 0.382 4.702 4.320 0.001 0.000 0.202 36 K C 0.466 177.078 176.600 0.019 0.000 1.102 36 K CA 0.537 56.835 56.287 0.019 0.000 1.027 36 K CB 1.470 33.970 32.500 -0.000 0.000 0.931 36 K HN 0.852 nan 8.250 nan 0.000 0.557 37 G N 1.144 109.982 108.800 0.063 0.000 2.616 37 G HA2 0.503 4.464 3.960 0.001 0.000 0.294 37 G HA3 0.503 4.464 3.960 0.001 0.000 0.294 37 G C -1.658 173.321 174.900 0.132 0.000 1.489 37 G CA -0.883 44.211 45.100 -0.011 0.000 0.836 37 G HN 0.011 nan 8.290 nan 0.000 0.527 38 F N -0.182 119.758 119.950 -0.017 0.000 2.678 38 F HA 0.842 5.370 4.527 0.000 0.000 0.308 38 F C -0.912 174.887 175.800 -0.002 0.000 1.118 38 F CA -1.178 56.818 58.000 -0.007 0.000 0.959 38 F CB 1.756 40.748 39.000 -0.014 0.000 1.305 38 F HN 0.692 nan 8.300 nan 0.000 0.443 39 D N -0.824 119.677 120.400 0.168 0.000 2.846 39 D HA 0.304 4.944 4.640 0.001 0.000 0.273 39 D C 0.098 176.478 176.300 0.134 0.000 1.145 39 D CA -0.681 53.375 54.000 0.093 0.000 1.091 39 D CB -0.012 40.828 40.800 0.066 0.000 1.364 39 D HN 0.368 nan 8.370 nan 0.000 0.613 40 N N -0.828 117.878 118.700 0.009 0.000 2.272 40 N HA -0.083 4.658 4.740 0.001 0.000 0.185 40 N C 0.834 176.108 175.510 -0.394 0.000 1.014 40 N CA 1.145 54.051 53.050 -0.241 0.000 0.870 40 N CB -0.142 38.064 38.487 -0.469 0.000 0.975 40 N HN 0.374 nan 8.380 nan 0.000 0.433 41 F N -1.226 118.809 119.950 0.141 0.000 2.752 41 F HA 0.269 4.797 4.527 0.001 0.000 0.310 41 F C 0.804 176.689 175.800 0.141 0.000 1.097 41 F CA -0.077 58.026 58.000 0.172 0.000 1.238 41 F CB 0.937 40.074 39.000 0.228 0.000 1.061 41 F HN -0.278 nan 8.300 nan 0.000 0.591 42 T N 0.310 115.000 114.554 0.227 0.000 2.900 42 T HA 0.647 4.998 4.350 0.001 0.000 0.303 42 T C -1.434 173.341 174.700 0.126 0.000 1.142 42 T CA -0.489 61.661 62.100 0.084 0.000 1.007 42 T CB 1.858 70.695 68.868 -0.051 0.000 1.156 42 T HN -0.328 nan 8.240 nan 0.000 0.490 43 V N 3.771 123.740 119.914 0.091 0.000 2.540 43 V HA 0.585 4.705 4.120 0.001 0.000 0.302 43 V C -0.760 175.378 176.094 0.074 0.000 1.035 43 V CA -0.857 61.531 62.300 0.146 0.000 0.873 43 V CB 1.673 33.626 31.823 0.217 0.000 0.992 43 V HN 0.709 nan 8.190 nan 0.000 0.428 44 L N 6.004 127.278 121.223 0.084 0.000 2.272 44 L HA 0.586 4.926 4.340 0.001 0.000 0.284 44 L C -0.737 176.159 176.870 0.044 0.000 1.045 44 L CA -0.043 54.820 54.840 0.038 0.000 0.842 44 L CB 0.875 42.947 42.059 0.022 0.000 1.224 44 L HN 0.628 nan 8.230 nan 0.000 0.430 45 L N 4.566 125.807 121.223 0.030 0.000 2.282 45 L HA 0.458 4.798 4.340 0.001 0.000 0.288 45 L C -0.133 176.731 176.870 -0.010 0.000 1.033 45 L CA 0.050 54.898 54.840 0.014 0.000 0.807 45 L CB 1.242 43.317 42.059 0.026 0.000 1.209 45 L HN 0.576 nan 8.230 nan 0.000 0.423 46 E N 2.836 123.018 120.200 -0.030 0.000 2.200 46 E HA 0.378 4.728 4.350 0.001 0.000 0.283 46 E C -0.903 175.660 176.600 -0.060 0.000 1.015 46 E CA -0.308 56.072 56.400 -0.034 0.000 0.819 46 E CB 1.178 30.860 29.700 -0.031 0.000 1.081 46 E HN 0.507 nan 8.360 nan 0.000 0.397 47 S N 3.202 118.883 115.700 -0.032 0.000 2.605 47 S HA 0.114 4.584 4.470 0.001 0.000 0.308 47 S C -0.775 173.833 174.600 0.013 0.000 1.113 47 S CA -0.758 57.427 58.200 -0.025 0.000 1.049 47 S CB 1.033 64.232 63.200 -0.002 0.000 1.001 47 S HN 0.518 nan 8.310 nan 0.000 0.480 48 E N 1.600 121.824 120.200 0.039 0.000 2.210 48 E HA -0.254 4.096 4.350 0.001 0.000 0.201 48 E C 1.023 177.643 176.600 0.033 0.000 1.339 48 E CA 0.896 57.328 56.400 0.053 0.000 0.699 48 E CB -1.773 27.959 29.700 0.054 0.000 1.126 48 E HN 1.344 nan 8.360 nan 0.000 0.355 49 G N 0.461 109.276 108.800 0.026 0.000 2.284 49 G HA2 -0.436 3.524 3.960 0.001 0.000 0.268 49 G HA3 -0.436 3.524 3.960 0.001 0.000 0.268 49 G C 0.372 175.277 174.900 0.009 0.000 0.980 49 G CA 1.535 46.645 45.100 0.016 0.000 0.631 49 G HN 0.567 nan 8.290 nan 0.000 0.548 50 K N 0.852 121.258 120.400 0.010 0.000 2.201 50 K HA 0.600 4.921 4.320 0.001 0.000 0.278 50 K C 0.194 176.796 176.600 0.002 0.000 1.027 50 K CA -0.681 55.611 56.287 0.008 0.000 0.909 50 K CB 0.925 33.433 32.500 0.014 0.000 1.062 50 K HN 0.366 nan 8.250 nan 0.000 0.465 51 Q N 2.478 122.278 119.800 -0.001 0.000 2.293 51 Q HA 0.146 4.486 4.340 0.001 0.000 0.251 51 Q C -0.844 175.153 176.000 -0.005 0.000 0.930 51 Q CA -0.293 55.507 55.803 -0.005 0.000 0.893 51 Q CB 1.460 30.194 28.738 -0.007 0.000 1.215 51 Q HN 0.571 nan 8.270 nan 0.000 0.425 52 Q N 1.664 121.461 119.800 -0.005 0.000 2.274 52 Q HA 0.360 4.700 4.340 0.001 0.000 0.268 52 Q C -1.698 174.290 176.000 -0.021 0.000 1.015 52 Q CA -0.661 55.137 55.803 -0.008 0.000 0.775 52 Q CB 1.838 30.580 28.738 0.007 0.000 1.256 52 Q HN 0.424 nan 8.270 nan 0.000 0.442 53 L N 4.873 126.067 121.223 -0.048 0.000 2.260 53 L HA 0.496 4.836 4.340 0.001 0.000 0.289 53 L C -1.303 175.482 176.870 -0.141 0.000 1.057 53 L CA 0.121 54.902 54.840 -0.098 0.000 0.811 53 L CB 0.587 42.566 42.059 -0.133 0.000 1.184 53 L HN 0.542 nan 8.230 nan 0.000 0.429 54 I N 5.177 125.675 120.570 -0.121 0.000 2.378 54 I HA 0.231 4.401 4.170 0.001 0.000 0.291 54 I C -0.782 175.224 176.117 -0.185 0.000 0.992 54 I CA -0.835 60.404 61.300 -0.101 0.000 1.154 54 I CB 0.948 38.947 38.000 -0.001 0.000 1.315 54 I HN 0.403 nan 8.210 nan 0.000 0.448 55 Y N 5.855 126.099 120.300 -0.093 0.000 2.544 55 Y HA 0.043 4.593 4.550 0.000 0.000 0.330 55 Y C 1.544 177.292 175.900 -0.253 0.000 1.136 55 Y CA 0.118 58.060 58.100 -0.263 0.000 1.417 55 Y CB 0.514 38.546 38.460 -0.713 0.000 1.229 55 Y HN 0.509 nan 8.280 nan 0.000 0.532 56 K N 1.623 122.045 120.400 0.036 0.000 2.074 56 K HA -0.251 4.070 4.320 0.001 0.000 0.209 56 K C 1.874 178.496 176.600 0.038 0.000 1.048 56 K CA 1.860 58.187 56.287 0.066 0.000 0.926 56 K CB -0.294 32.284 32.500 0.129 0.000 0.713 56 K HN 0.872 nan 8.250 nan 0.000 0.444 57 H N -0.931 118.264 119.070 0.209 0.000 2.518 57 H HA 0.020 4.576 4.556 0.000 0.000 0.292 57 H C 1.502 176.885 175.328 0.092 0.000 1.068 57 H CA 0.953 57.077 56.048 0.127 0.000 1.275 57 H CB 0.014 29.838 29.762 0.103 0.000 1.375 57 H HN 0.181 nan 8.280 nan 0.000 0.563 58 A N 1.535 124.424 122.820 0.115 0.000 2.220 58 A HA 0.251 4.571 4.320 0.001 0.000 0.211 58 A C 1.213 178.833 177.584 0.060 0.000 1.176 58 A CA -0.399 51.729 52.037 0.151 0.000 0.834 58 A CB 0.077 19.163 19.000 0.143 0.000 0.868 58 A HN 0.247 nan 8.150 nan 0.000 0.488 59 I N 0.349 120.916 120.570 -0.004 0.000 2.416 59 I HA 0.071 4.241 4.170 0.001 0.000 0.288 59 I C 1.617 177.678 176.117 -0.092 0.000 1.051 59 I CA -0.177 61.059 61.300 -0.106 0.000 1.375 59 I CB 1.626 39.463 38.000 -0.272 0.000 1.407 59 I HN 0.258 nan 8.210 nan 0.000 0.516 60 S N 3.981 119.634 115.700 -0.077 0.000 2.336 60 S HA 0.056 4.526 4.470 0.001 0.000 0.216 60 S C 0.705 175.226 174.600 -0.133 0.000 1.032 60 S CA 0.918 59.078 58.200 -0.068 0.000 0.973 60 S CB 0.278 63.469 63.200 -0.014 0.000 0.888 60 S HN 0.761 nan 8.310 nan 0.000 0.455 61 T N 1.473 115.931 114.554 -0.160 0.000 2.993 61 T HA 0.527 4.878 4.350 0.001 0.000 0.312 61 T C -1.658 172.950 174.700 -0.153 0.000 1.115 61 T CA -0.480 61.547 62.100 -0.121 0.000 1.027 61 T CB 1.165 70.021 68.868 -0.020 0.000 1.116 61 T HN 0.162 nan 8.240 nan 0.000 0.464 62 F N 1.666 121.650 119.950 0.057 0.000 2.404 62 F HA 0.665 5.192 4.527 0.000 0.000 0.354 62 F C 0.614 176.534 175.800 0.201 0.000 1.122 62 F CA -1.056 57.029 58.000 0.142 0.000 1.080 62 F CB 1.073 40.198 39.000 0.209 0.000 1.131 62 F HN 0.654 nan 8.300 nan 0.000 0.471 63 A N 6.020 129.083 122.820 0.404 0.000 2.394 63 A HA 0.590 4.910 4.320 0.001 0.000 0.333 63 A C -2.427 175.329 177.584 0.288 0.000 1.397 63 A CA -1.705 50.530 52.037 0.330 0.000 0.884 63 A CB -0.190 19.012 19.000 0.336 0.000 1.147 63 A HN 0.407 nan 8.150 nan 0.000 0.505 64 P HA 0.038 nan 4.420 nan 0.000 0.272 64 P C 0.354 177.725 177.300 0.118 0.000 1.254 64 P CA 0.106 63.298 63.100 0.154 0.000 0.795 64 P CB 0.902 32.631 31.700 0.047 0.000 1.022 65 Q N -0.152 119.701 119.800 0.087 0.000 2.107 65 Q HA 0.055 4.395 4.340 0.001 0.000 0.195 65 Q C 0.249 176.277 176.000 0.046 0.000 0.964 65 Q CA 1.648 57.499 55.803 0.079 0.000 0.833 65 Q CB 0.108 28.906 28.738 0.101 0.000 0.910 65 Q HN 0.240 nan 8.270 nan 0.000 0.465 66 K N 1.141 121.556 120.400 0.025 0.000 2.208 66 K HA 0.369 4.690 4.320 0.001 0.000 0.247 66 K C -0.681 175.913 176.600 -0.011 0.000 0.953 66 K CA -0.699 55.592 56.287 0.007 0.000 0.837 66 K CB 1.304 33.801 32.500 -0.004 0.000 1.131 66 K HN 0.240 nan 8.250 nan 0.000 0.431 67 N N 0.407 119.106 118.700 -0.002 0.000 2.463 67 N HA 0.254 4.994 4.740 0.001 0.000 0.270 67 N C -0.402 175.085 175.510 -0.038 0.000 1.205 67 N CA -0.403 52.646 53.050 -0.001 0.000 0.974 67 N CB 1.204 39.712 38.487 0.034 0.000 1.197 67 N HN 0.093 nan 8.380 nan 0.000 0.504 68 V N 1.060 120.948 119.914 -0.044 0.000 2.630 68 V HA 0.209 4.330 4.120 0.001 0.000 0.305 68 V C 0.175 176.256 176.094 -0.022 0.000 1.046 68 V CA -0.746 61.500 62.300 -0.090 0.000 0.934 68 V CB 1.779 33.462 31.823 -0.233 0.000 1.003 68 V HN 0.513 nan 8.190 nan 0.000 0.451 69 Q N 3.252 123.035 119.800 -0.028 0.000 2.279 69 Q HA 0.665 5.005 4.340 0.001 0.000 0.256 69 Q C -1.087 174.917 176.000 0.006 0.000 0.937 69 Q CA -0.099 55.701 55.803 -0.005 0.000 0.933 69 Q CB 1.283 30.015 28.738 -0.010 0.000 1.189 69 Q HN 0.537 nan 8.270 nan 0.000 0.417 70 L N 0.000 121.236 121.223 0.022 0.000 2.949 70 L HA 0.000 4.340 4.340 0.001 0.000 0.249 70 L CA 0.000 54.859 54.840 0.031 0.000 0.813 70 L CB 0.000 42.094 42.059 0.058 0.000 0.961 70 L HN 0.000 nan 8.230 nan 0.000 0.502