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_A 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 0.000 175.515 175.510 0.009 0.000 1.280 5 N CA 0.000 53.056 53.050 0.010 0.000 0.885 5 N CB 0.000 38.497 38.487 0.017 0.000 1.341 6 I N 1.767 122.337 120.570 -0.000 0.000 2.163 6 I HA -0.281 3.888 4.170 -0.001 0.000 0.243 6 I C 2.361 178.474 176.117 -0.007 0.000 1.085 6 I CA 1.335 62.635 61.300 -0.001 0.000 1.347 6 I CB -0.439 37.546 38.000 -0.026 0.000 1.044 6 I HN 0.691 nan 8.210 nan 0.000 0.408 7 Q N 1.145 120.921 119.800 -0.040 0.000 2.002 7 Q HA -0.262 4.078 4.340 -0.001 0.000 0.204 7 Q C 1.852 177.792 176.000 -0.099 0.000 0.988 7 Q CA 2.278 58.032 55.803 -0.082 0.000 0.843 7 Q CB 0.018 28.715 28.738 -0.070 0.000 0.908 7 Q HN 0.426 nan 8.270 nan 0.000 0.420 8 D N 0.087 120.459 120.400 -0.046 0.000 2.123 8 D HA -0.203 4.436 4.640 -0.001 0.000 0.196 8 D C 1.863 178.164 176.300 0.002 0.000 0.992 8 D CA 1.190 55.190 54.000 0.001 0.000 0.833 8 D CB -0.296 40.569 40.800 0.108 0.000 0.954 8 D HN 0.386 nan 8.370 nan 0.000 0.455 9 Q N -0.782 119.031 119.800 0.021 0.000 2.020 9 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 9 Q C 2.177 178.179 176.000 0.003 0.000 0.982 9 Q CA 1.049 56.866 55.803 0.023 0.000 0.838 9 Q CB -0.234 28.526 28.738 0.036 0.000 0.899 9 Q HN 0.254 nan 8.270 nan 0.000 0.423 10 F N 0.738 120.595 119.950 -0.156 0.000 2.069 10 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 10 F C 1.817 177.435 175.800 -0.303 0.000 1.113 10 F CA 1.469 59.348 58.000 -0.202 0.000 1.214 10 F CB -0.142 38.724 39.000 -0.223 0.000 0.978 10 F HN 0.044 nan 8.300 nan 0.000 0.474 11 L N -0.180 120.868 121.223 -0.292 0.000 2.093 11 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 11 L C 2.144 178.777 176.870 -0.395 0.000 1.085 11 L CA 1.544 56.010 54.840 -0.624 0.000 0.755 11 L CB -0.797 40.468 42.059 -1.324 0.000 0.904 11 L HN 0.202 nan 8.230 nan 0.000 0.435 12 N N -0.688 117.919 118.700 -0.156 0.000 2.188 12 N HA -0.182 4.557 4.740 -0.001 0.000 0.184 12 N C 1.959 177.436 175.510 -0.055 0.000 1.018 12 N CA 0.971 54.070 53.050 0.081 0.000 0.858 12 N CB 0.136 38.725 38.487 0.171 0.000 0.989 12 N HN 0.199 nan 8.380 nan 0.000 0.426 13 Q N 0.241 119.952 119.800 -0.147 0.000 2.050 13 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 13 Q C 2.242 178.103 176.000 -0.231 0.000 0.980 13 Q CA 1.516 57.213 55.803 -0.178 0.000 0.840 13 Q CB -0.348 28.262 28.738 -0.214 0.000 0.898 13 Q HN 0.693 nan 8.270 nan 0.000 0.424 14 I N -1.801 118.543 120.570 -0.377 0.000 2.493 14 I HA -0.140 4.029 4.170 -0.001 0.000 0.254 14 I C 2.546 178.539 176.117 -0.207 0.000 1.160 14 I CA 1.060 62.151 61.300 -0.348 0.000 1.445 14 I CB -0.293 37.407 38.000 -0.499 0.000 1.086 14 I HN -0.010 nan 8.210 nan 0.000 0.433 15 R N 2.712 123.123 120.500 -0.149 0.000 2.061 15 R HA -0.180 4.160 4.340 -0.001 0.000 0.230 15 R C 2.453 178.715 176.300 -0.064 0.000 1.140 15 R CA 2.142 58.205 56.100 -0.063 0.000 0.940 15 R CB -0.260 30.069 30.300 0.048 0.000 0.839 15 R HN 0.575 nan 8.270 nan 0.000 0.429 16 K N -0.295 120.072 120.400 -0.054 0.000 2.217 16 K HA -0.039 4.281 4.320 -0.001 0.000 0.202 16 K C 0.985 177.548 176.600 -0.060 0.000 1.051 16 K CA 1.173 57.432 56.287 -0.046 0.000 0.952 16 K CB 0.240 32.722 32.500 -0.031 0.000 0.736 16 K HN 0.107 nan 8.250 nan 0.000 0.453 17 E N 1.377 121.527 120.200 -0.082 0.000 2.502 17 E HA -0.031 4.318 4.350 -0.001 0.000 0.194 17 E C -0.502 176.044 176.600 -0.090 0.000 1.062 17 E CA 0.213 56.566 56.400 -0.079 0.000 0.867 17 E CB -0.410 29.239 29.700 -0.085 0.000 0.888 17 E HN 0.487 nan 8.360 nan 0.000 0.510 18 N N 0.546 119.179 118.700 -0.113 0.000 2.721 18 N HA -0.150 4.590 4.740 -0.001 0.000 0.249 18 N C -0.815 174.567 175.510 -0.212 0.000 1.072 18 N CA 0.929 53.883 53.050 -0.160 0.000 0.710 18 N CB -1.689 36.716 38.487 -0.137 0.000 0.993 18 N HN -0.003 nan 8.380 nan 0.000 0.547 19 T N 0.399 114.849 114.554 -0.174 0.000 2.870 19 T HA 0.064 4.413 4.350 -0.001 0.000 0.300 19 T C 0.356 174.964 174.700 -0.155 0.000 0.989 19 T CA -0.093 61.936 62.100 -0.118 0.000 1.139 19 T CB 0.268 69.065 68.868 -0.117 0.000 0.920 19 T HN 0.090 nan 8.240 nan 0.000 0.537 20 Y N 1.970 122.260 120.300 -0.017 0.000 2.526 20 Y HA 0.374 4.924 4.550 -0.001 0.000 0.330 20 Y C 0.510 176.420 175.900 0.017 0.000 1.156 20 Y CA 0.110 58.210 58.100 -0.001 0.000 1.419 20 Y CB 0.584 39.042 38.460 -0.003 0.000 1.250 20 Y HN 0.326 nan 8.280 nan 0.000 0.540 21 V N 3.820 123.845 119.914 0.185 0.000 2.760 21 V HA 0.382 4.501 4.120 -0.001 0.000 0.309 21 V C -0.614 175.556 176.094 0.126 0.000 1.077 21 V CA -0.605 61.799 62.300 0.173 0.000 0.910 21 V CB 2.383 34.324 31.823 0.196 0.000 1.008 21 V HN 0.792 nan 8.190 nan 0.000 0.424 22 T N 5.603 120.196 114.554 0.066 0.000 2.817 22 T HA 0.484 4.834 4.350 -0.001 0.000 0.293 22 T C -0.344 174.288 174.700 -0.113 0.000 0.964 22 T CA -0.193 61.827 62.100 -0.133 0.000 1.085 22 T CB 1.196 69.856 68.868 -0.347 0.000 0.921 22 T HN 0.478 nan 8.240 nan 0.000 0.502 23 V N 4.780 124.573 119.914 -0.202 0.000 2.347 23 V HA 0.406 4.525 4.120 -0.001 0.000 0.280 23 V C -0.511 175.424 176.094 -0.264 0.000 1.021 23 V CA -0.812 61.361 62.300 -0.211 0.000 0.847 23 V CB 0.066 31.781 31.823 -0.181 0.000 0.990 23 V HN 0.753 nan 8.190 nan 0.000 0.444 24 F N 4.894 124.753 119.950 -0.151 0.000 2.408 24 F HA 0.563 5.090 4.527 -0.001 0.000 0.344 24 F C 0.428 176.175 175.800 -0.088 0.000 1.112 24 F CA -0.434 57.507 58.000 -0.098 0.000 1.096 24 F CB 1.067 40.019 39.000 -0.080 0.000 1.129 24 F HN 0.241 nan 8.300 nan 0.000 0.486 25 L N 3.430 124.752 121.223 0.165 0.000 2.431 25 L HA 0.289 4.629 4.340 -0.001 0.000 0.260 25 L C 1.457 178.398 176.870 0.118 0.000 1.098 25 L CA -0.843 54.069 54.840 0.120 0.000 0.800 25 L CB 0.740 42.895 42.059 0.160 0.000 1.210 25 L HN 0.700 nan 8.230 nan 0.000 0.465 26 L N 1.155 122.433 121.223 0.091 0.000 2.129 26 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 26 L C 1.817 178.735 176.870 0.080 0.000 1.087 26 L CA 1.366 56.251 54.840 0.075 0.000 0.757 26 L CB -0.521 41.584 42.059 0.075 0.000 0.896 26 L HN 0.842 nan 8.230 nan 0.000 0.434 27 N N -0.078 118.684 118.700 0.103 0.000 2.370 27 N HA 0.005 4.745 4.740 -0.001 0.000 0.198 27 N C 1.228 176.816 175.510 0.130 0.000 1.156 27 N CA 0.836 53.948 53.050 0.103 0.000 0.839 27 N CB 0.255 38.802 38.487 0.100 0.000 0.989 27 N HN 0.277 nan 8.380 nan 0.000 0.468 28 G N -0.333 108.554 108.800 0.144 0.000 2.205 28 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.261 28 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.261 28 G C -0.134 174.879 174.900 0.189 0.000 0.980 28 G CA 0.208 45.408 45.100 0.166 0.000 0.632 28 G HN 0.483 nan 8.290 nan 0.000 0.533 29 F N 2.228 122.219 119.950 0.067 0.000 2.563 29 F HA 0.495 5.022 4.527 -0.001 0.000 0.363 29 F C 0.809 176.604 175.800 -0.009 0.000 1.123 29 F CA 0.408 58.424 58.000 0.028 0.000 1.307 29 F CB 0.553 39.560 39.000 0.012 0.000 1.115 29 F HN 0.251 nan 8.300 nan 0.000 0.592 30 Q N 6.338 125.565 119.800 -0.955 0.000 2.331 30 Q HA 0.536 4.876 4.340 -0.001 0.000 0.267 30 Q C -1.253 174.342 176.000 -0.674 0.000 1.006 30 Q CA -0.747 54.625 55.803 -0.719 0.000 0.818 30 Q CB 2.490 30.800 28.738 -0.713 0.000 1.276 30 Q HN 0.613 nan 8.270 nan 0.000 0.450 31 L N 2.042 123.078 121.223 -0.312 0.000 2.342 31 L HA 0.684 5.024 4.340 -0.001 0.000 0.271 31 L C -0.490 176.302 176.870 -0.130 0.000 1.008 31 L CA -1.012 53.769 54.840 -0.098 0.000 0.818 31 L CB 1.763 43.859 42.059 0.063 0.000 1.296 31 L HN 0.425 nan 8.230 nan 0.000 0.427 32 R N 1.413 121.880 120.500 -0.055 0.000 2.621 32 R HA 0.895 5.234 4.340 -0.001 0.000 0.292 32 R C -0.678 175.675 176.300 0.089 0.000 0.969 32 R CA -0.109 55.986 56.100 -0.007 0.000 0.887 32 R CB 1.847 32.122 30.300 -0.042 0.000 1.180 32 R HN 0.767 nan 8.270 nan 0.000 0.450 33 G N 1.912 110.799 108.800 0.145 0.000 2.356 33 G HA2 0.202 4.162 3.960 -0.001 0.000 0.281 33 G HA3 0.202 4.162 3.960 -0.001 0.000 0.281 33 G C -1.709 173.169 174.900 -0.037 0.000 1.246 33 G CA -0.725 44.447 45.100 0.121 0.000 0.889 33 G HN 0.507 nan 8.290 nan 0.000 0.486 34 Q N -0.692 119.033 119.800 -0.125 0.000 2.365 34 Q HA 0.629 4.969 4.340 -0.001 0.000 0.269 34 Q C -0.870 175.090 176.000 -0.066 0.000 1.061 34 Q CA -0.847 54.841 55.803 -0.192 0.000 0.816 34 Q CB 3.196 31.739 28.738 -0.326 0.000 1.325 34 Q HN 0.366 nan 8.270 nan 0.000 0.446 35 V N 3.067 122.953 119.914 -0.047 0.000 2.498 35 V HA 0.134 4.253 4.120 -0.001 0.000 0.279 35 V C 0.501 176.602 176.094 0.011 0.000 1.048 35 V CA -0.136 62.175 62.300 0.018 0.000 0.967 35 V CB 1.156 32.985 31.823 0.009 0.000 0.988 35 V HN 0.702 nan 8.190 nan 0.000 0.473 36 K N 2.933 123.354 120.400 0.035 0.000 2.373 36 K HA 0.403 4.723 4.320 -0.001 0.000 0.200 36 K C 0.497 177.120 176.600 0.038 0.000 1.054 36 K CA 0.438 56.736 56.287 0.018 0.000 1.065 36 K CB 1.396 33.897 32.500 0.000 0.000 0.886 36 K HN 0.861 nan 8.250 nan 0.000 0.546 37 G N 1.046 109.905 108.800 0.098 0.000 2.368 37 G HA2 0.476 4.436 3.960 -0.001 0.000 0.293 37 G HA3 0.476 4.436 3.960 -0.001 0.000 0.293 37 G C -1.708 173.318 174.900 0.209 0.000 1.467 37 G CA -0.927 44.211 45.100 0.064 0.000 0.804 37 G HN 0.039 nan 8.290 nan 0.000 0.535 38 F N -0.715 119.225 119.950 -0.016 0.000 2.770 38 F HA 0.822 5.349 4.527 -0.001 0.000 0.313 38 F C -1.304 174.491 175.800 -0.009 0.000 1.154 38 F CA -0.801 57.195 58.000 -0.007 0.000 0.923 38 F CB 1.625 40.620 39.000 -0.009 0.000 1.301 38 F HN 0.826 nan 8.300 nan 0.000 0.449 39 D N -0.746 119.720 120.400 0.110 0.000 2.895 39 D HA 0.284 4.923 4.640 -0.001 0.000 0.320 39 D C -0.206 176.134 176.300 0.067 0.000 1.249 39 D CA -0.601 53.404 54.000 0.008 0.000 0.997 39 D CB 0.028 40.832 40.800 0.007 0.000 1.430 39 D HN 0.384 nan 8.370 nan 0.000 0.558 40 N N -0.760 117.898 118.700 -0.069 0.000 2.137 40 N HA -0.072 4.668 4.740 -0.001 0.000 0.190 40 N C 0.987 176.178 175.510 -0.532 0.000 1.017 40 N CA 1.312 54.147 53.050 -0.358 0.000 0.859 40 N CB -0.284 37.837 38.487 -0.610 0.000 1.002 40 N HN 0.390 nan 8.380 nan 0.000 0.428 41 F N -0.894 119.139 119.950 0.138 0.000 2.724 41 F HA 0.222 4.749 4.527 -0.001 0.000 0.306 41 F C 0.926 176.804 175.800 0.130 0.000 1.100 41 F CA -0.189 57.915 58.000 0.172 0.000 1.255 41 F CB 0.487 39.627 39.000 0.232 0.000 1.072 41 F HN -0.135 nan 8.300 nan 0.000 0.589 42 T N -1.871 112.800 114.554 0.195 0.000 2.864 42 T HA 0.769 5.118 4.350 -0.001 0.000 0.299 42 T C -1.142 173.636 174.700 0.129 0.000 1.166 42 T CA -0.820 61.318 62.100 0.062 0.000 1.007 42 T CB 2.156 70.957 68.868 -0.111 0.000 1.219 42 T HN -0.282 nan 8.240 nan 0.000 0.506 43 V N 1.676 121.654 119.914 0.107 0.000 2.709 43 V HA 0.641 4.761 4.120 -0.001 0.000 0.308 43 V C -0.924 175.232 176.094 0.104 0.000 1.062 43 V CA -0.951 61.457 62.300 0.180 0.000 0.901 43 V CB 1.729 33.707 31.823 0.258 0.000 1.003 43 V HN 1.013 nan 8.190 nan 0.000 0.425 44 L N 5.629 126.917 121.223 0.109 0.000 2.262 44 L HA 0.673 5.013 4.340 -0.001 0.000 0.288 44 L C -0.903 176.008 176.870 0.069 0.000 1.035 44 L CA -0.027 54.848 54.840 0.059 0.000 0.820 44 L CB 1.054 43.133 42.059 0.033 0.000 1.204 44 L HN 0.629 nan 8.230 nan 0.000 0.424 45 L N 4.722 125.982 121.223 0.061 0.000 2.295 45 L HA 0.508 4.848 4.340 -0.001 0.000 0.285 45 L C -0.344 176.547 176.870 0.035 0.000 1.035 45 L CA 0.095 54.970 54.840 0.060 0.000 0.806 45 L CB 1.475 43.579 42.059 0.075 0.000 1.214 45 L HN 0.756 nan 8.230 nan 0.000 0.426 46 E N 3.103 123.314 120.200 0.019 0.000 2.133 46 E HA 0.446 4.795 4.350 -0.001 0.000 0.274 46 E C -1.427 175.190 176.600 0.029 0.000 0.930 46 E CA -0.404 56.005 56.400 0.016 0.000 0.770 46 E CB 1.023 30.723 29.700 -0.000 0.000 1.104 46 E HN 0.670 nan 8.360 nan 0.000 0.403 47 S N 4.014 119.741 115.700 0.046 0.000 2.566 47 S HA 0.112 4.582 4.470 -0.001 0.000 0.324 47 S C -0.558 174.078 174.600 0.061 0.000 1.081 47 S CA -0.488 57.752 58.200 0.066 0.000 1.105 47 S CB 1.049 64.289 63.200 0.067 0.000 0.981 47 S HN 0.779 nan 8.310 nan 0.000 0.464 48 E N 2.067 122.313 120.200 0.076 0.000 2.360 48 E HA -0.261 4.089 4.350 -0.001 0.000 0.238 48 E C 0.818 177.444 176.600 0.044 0.000 1.186 48 E CA 0.806 57.242 56.400 0.061 0.000 0.719 48 E CB -2.170 27.559 29.700 0.048 0.000 1.236 48 E HN 1.314 nan 8.360 nan 0.000 0.386 49 G N -0.022 108.803 108.800 0.042 0.000 2.220 49 G HA2 -0.473 3.487 3.960 -0.001 0.000 0.269 49 G HA3 -0.473 3.487 3.960 -0.001 0.000 0.269 49 G C 0.295 175.208 174.900 0.022 0.000 0.977 49 G CA 0.760 45.877 45.100 0.027 0.000 0.634 49 G HN 0.653 nan 8.290 nan 0.000 0.539 50 K N 1.123 121.539 120.400 0.027 0.000 2.322 50 K HA 0.351 4.671 4.320 -0.001 0.000 0.283 50 K C 0.446 177.059 176.600 0.021 0.000 1.042 50 K CA -0.325 55.976 56.287 0.023 0.000 0.958 50 K CB 0.223 32.739 32.500 0.027 0.000 0.984 50 K HN 0.440 nan 8.250 nan 0.000 0.473 51 Q N 2.978 122.786 119.800 0.014 0.000 2.304 51 Q HA 0.077 4.417 4.340 -0.001 0.000 0.260 51 Q C -0.908 175.099 176.000 0.011 0.000 0.965 51 Q CA 0.139 55.948 55.803 0.011 0.000 0.898 51 Q CB 1.269 30.010 28.738 0.005 0.000 1.196 51 Q HN 0.444 nan 8.270 nan 0.000 0.402 52 Q N 1.915 121.723 119.800 0.014 0.000 2.310 52 Q HA 0.350 4.689 4.340 -0.001 0.000 0.270 52 Q C -1.487 174.510 176.000 -0.005 0.000 1.025 52 Q CA -0.647 55.161 55.803 0.009 0.000 0.772 52 Q CB 1.700 30.453 28.738 0.025 0.000 1.253 52 Q HN 0.431 nan 8.270 nan 0.000 0.450 53 L N 4.809 126.012 121.223 -0.034 0.000 2.283 53 L HA 0.428 4.768 4.340 -0.001 0.000 0.287 53 L C -1.323 175.471 176.870 -0.126 0.000 1.073 53 L CA 0.307 55.096 54.840 -0.086 0.000 0.822 53 L CB 0.236 42.221 42.059 -0.124 0.000 1.186 53 L HN 0.556 nan 8.230 nan 0.000 0.436 54 I N 5.108 125.619 120.570 -0.099 0.000 2.377 54 I HA 0.232 4.402 4.170 -0.001 0.000 0.293 54 I C -0.746 175.287 176.117 -0.139 0.000 0.987 54 I CA -0.808 60.448 61.300 -0.073 0.000 1.185 54 I CB 0.979 38.983 38.000 0.007 0.000 1.341 54 I HN 0.380 nan 8.210 nan 0.000 0.455 55 Y N 5.588 125.827 120.300 -0.102 0.000 2.465 55 Y HA 0.068 4.618 4.550 -0.000 0.000 0.331 55 Y C 1.505 177.261 175.900 -0.239 0.000 1.102 55 Y CA 0.083 58.016 58.100 -0.279 0.000 1.358 55 Y CB 0.597 38.586 38.460 -0.786 0.000 1.213 55 Y HN 0.508 nan 8.280 nan 0.000 0.525 56 K N 1.598 122.032 120.400 0.056 0.000 2.113 56 K HA -0.258 4.061 4.320 -0.001 0.000 0.208 56 K C 1.892 178.544 176.600 0.087 0.000 1.047 56 K CA 1.854 58.200 56.287 0.098 0.000 0.928 56 K CB -0.264 32.328 32.500 0.153 0.000 0.716 56 K HN 0.860 nan 8.250 nan 0.000 0.446 57 H N -0.971 118.225 119.070 0.211 0.000 2.489 57 H HA 0.013 4.569 4.556 -0.000 0.000 0.295 57 H C 1.539 176.929 175.328 0.103 0.000 1.082 57 H CA 1.042 57.170 56.048 0.134 0.000 1.295 57 H CB -0.027 29.796 29.762 0.102 0.000 1.380 57 H HN 0.172 nan 8.280 nan 0.000 0.548 58 A N 1.430 124.323 122.820 0.122 0.000 2.238 58 A HA 0.265 4.584 4.320 -0.001 0.000 0.210 58 A C 1.123 178.752 177.584 0.075 0.000 1.179 58 A CA -0.336 51.793 52.037 0.153 0.000 0.827 58 A CB -0.061 19.024 19.000 0.142 0.000 0.856 58 A HN 0.261 nan 8.150 nan 0.000 0.488 59 I N -0.497 120.092 120.570 0.031 0.000 2.396 59 I HA 0.172 4.341 4.170 -0.001 0.000 0.292 59 I C 1.503 177.602 176.117 -0.030 0.000 0.999 59 I CA -0.251 61.018 61.300 -0.052 0.000 1.310 59 I CB 1.866 39.758 38.000 -0.180 0.000 1.404 59 I HN 0.196 nan 8.210 nan 0.000 0.496 60 S N 3.224 118.903 115.700 -0.035 0.000 2.398 60 S HA 0.153 4.623 4.470 -0.001 0.000 0.220 60 S C 0.622 175.188 174.600 -0.056 0.000 1.046 60 S CA 0.740 58.927 58.200 -0.023 0.000 0.953 60 S CB 0.345 63.545 63.200 0.001 0.000 0.856 60 S HN 0.760 nan 8.310 nan 0.000 0.506 61 T N 1.109 115.617 114.554 -0.076 0.000 2.982 61 T HA 0.532 4.882 4.350 -0.001 0.000 0.321 61 T C -1.826 172.866 174.700 -0.014 0.000 1.229 61 T CA -0.450 61.638 62.100 -0.019 0.000 1.044 61 T CB 1.195 70.031 68.868 -0.053 0.000 1.184 61 T HN 0.156 nan 8.240 nan 0.000 0.477 62 F N 1.702 121.713 119.950 0.101 0.000 2.458 62 F HA 0.706 5.233 4.527 -0.000 0.000 0.336 62 F C 0.425 176.364 175.800 0.232 0.000 1.114 62 F CA -0.833 57.285 58.000 0.197 0.000 0.987 62 F CB 1.568 40.730 39.000 0.270 0.000 1.130 62 F HN 0.664 nan 8.300 nan 0.000 0.458 63 A N 5.536 128.625 122.820 0.447 0.000 2.360 63 A HA 0.647 4.967 4.320 -0.001 0.000 0.309 63 A C -2.783 174.984 177.584 0.305 0.000 1.311 63 A CA -1.680 50.573 52.037 0.359 0.000 0.805 63 A CB 0.328 19.571 19.000 0.404 0.000 1.144 63 A HN 0.366 nan 8.150 nan 0.000 0.486 64 P HA 0.143 nan 4.420 nan 0.000 0.277 64 P C 0.387 177.774 177.300 0.145 0.000 1.240 64 P CA -0.110 63.107 63.100 0.195 0.000 0.798 64 P CB 1.215 32.998 31.700 0.138 0.000 0.979 65 Q N 1.907 121.781 119.800 0.123 0.000 2.030 65 Q HA -0.120 4.220 4.340 -0.001 0.000 0.204 65 Q C 0.310 176.353 176.000 0.072 0.000 0.986 65 Q CA 1.982 57.843 55.803 0.097 0.000 0.843 65 Q CB -0.157 28.648 28.738 0.111 0.000 0.904 65 Q HN 0.374 nan 8.270 nan 0.000 0.420 66 K N 1.182 121.619 120.400 0.061 0.000 2.203 66 K HA 0.300 4.620 4.320 -0.001 0.000 0.251 66 K C -0.495 176.127 176.600 0.036 0.000 0.944 66 K CA -0.916 55.396 56.287 0.041 0.000 0.829 66 K CB 1.006 33.522 32.500 0.027 0.000 1.125 66 K HN 0.058 nan 8.250 nan 0.000 0.430 67 N N 0.544 119.267 118.700 0.038 0.000 2.416 67 N HA 0.076 4.816 4.740 -0.001 0.000 0.246 67 N C -0.514 175.002 175.510 0.010 0.000 1.260 67 N CA -0.098 52.978 53.050 0.044 0.000 0.897 67 N CB 0.545 39.062 38.487 0.050 0.000 1.110 67 N HN 0.171 nan 8.380 nan 0.000 0.439 68 V N 1.442 121.364 119.914 0.014 0.000 2.398 68 V HA 0.267 4.387 4.120 -0.001 0.000 0.286 68 V C 0.355 176.449 176.094 0.001 0.000 1.026 68 V CA -0.804 61.469 62.300 -0.045 0.000 0.868 68 V CB 1.370 33.103 31.823 -0.150 0.000 0.982 68 V HN 0.469 nan 8.190 nan 0.000 0.443 69 Q N 3.732 123.523 119.800 -0.015 0.000 2.286 69 Q HA 0.676 5.016 4.340 -0.001 0.000 0.257 69 Q C -1.074 174.929 176.000 0.006 0.000 0.941 69 Q CA -0.135 55.669 55.803 0.002 0.000 0.912 69 Q CB 1.355 30.090 28.738 -0.003 0.000 1.192 69 Q HN 0.618 nan 8.270 nan 0.000 0.410 70 L N 1.243 122.479 121.223 0.022 0.000 2.322 70 L HA 0.580 4.920 4.340 -0.001 0.000 0.252 70 L C -0.540 176.342 176.870 0.021 0.000 1.055 70 L CA -0.910 53.948 54.840 0.029 0.000 0.849 70 L CB 2.185 44.279 42.059 0.060 0.000 1.446 70 L HN 0.560 nan 8.230 nan 0.000 0.416 71 E N 0.000 120.212 120.200 0.020 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 0.014 0.000 0.976 71 E CB 0.000 29.706 29.700 0.011 0.000 0.812 71 E HN 0.000 nan 8.360 nan 0.000 0.440