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 3hfo_1_A DATA FIRST_RESID 5 DATA SEQUENCE DSGLPSVRQV QLLIKDQTPV EIKLLTGDSL FGTIRWQDTD GLGLVDDSER DATA SEQUENCE STIVRLAAIA YITPR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.303 176.300 0.005 0.000 2.045 5 D CA 0.000 54.002 54.000 0.004 0.000 0.868 5 D CB 0.000 40.802 40.800 0.003 0.000 0.688 6 S N 0.341 116.044 115.700 0.005 0.000 2.489 6 S HA 0.503 4.976 4.470 0.004 0.000 0.277 6 S C 1.321 175.925 174.600 0.006 0.000 1.230 6 S CA 0.060 58.264 58.200 0.006 0.000 1.053 6 S CB 1.034 64.238 63.200 0.008 0.000 0.955 6 S HN 0.496 nan 8.310 nan 0.000 0.488 7 G N 3.713 112.516 108.800 0.006 0.000 2.848 7 G HA2 0.184 4.147 3.960 0.004 0.000 0.208 7 G HA3 0.184 4.147 3.960 0.004 0.000 0.208 7 G C 0.292 175.197 174.900 0.007 0.000 1.152 7 G CA 0.099 45.203 45.100 0.006 0.000 0.789 7 G HN 0.678 nan 8.290 nan 0.000 0.531 8 L N 1.235 122.463 121.223 0.009 0.000 2.637 8 L HA 0.259 4.602 4.340 0.004 0.000 0.241 8 L C -1.533 175.343 176.870 0.010 0.000 1.398 8 L CA -1.422 53.424 54.840 0.010 0.000 0.895 8 L CB 2.138 44.204 42.059 0.012 0.000 1.183 8 L HN -0.069 nan 8.230 nan 0.000 0.497 9 P HA -0.140 nan 4.420 nan 0.000 0.219 9 P C 1.541 178.846 177.300 0.009 0.000 1.150 9 P CA 1.153 64.258 63.100 0.008 0.000 0.814 9 P CB 0.341 32.045 31.700 0.006 0.000 0.787 10 S N -0.190 115.516 115.700 0.010 0.000 2.356 10 S HA -0.109 4.364 4.470 0.004 0.000 0.223 10 S C 2.139 176.746 174.600 0.012 0.000 1.032 10 S CA 1.415 59.622 58.200 0.011 0.000 1.005 10 S CB -1.793 61.414 63.200 0.011 0.000 0.867 10 S HN -0.035 nan 8.310 nan 0.000 0.449 11 V N 2.388 122.310 119.914 0.015 0.000 2.295 11 V HA -0.118 4.005 4.120 0.004 0.000 0.246 11 V C 2.972 179.076 176.094 0.018 0.000 1.049 11 V CA 2.203 64.514 62.300 0.019 0.000 1.024 11 V CB -0.893 30.943 31.823 0.022 0.000 0.648 11 V HN 0.468 nan 8.190 nan 0.000 0.447 12 R N 0.188 120.697 120.500 0.015 0.000 2.073 12 R HA -0.152 4.190 4.340 0.004 0.000 0.234 12 R C 2.297 178.605 176.300 0.012 0.000 1.134 12 R CA 1.665 57.774 56.100 0.014 0.000 0.952 12 R CB -0.549 29.758 30.300 0.011 0.000 0.850 12 R HN 0.460 nan 8.270 nan 0.000 0.433 13 Q N -0.303 119.503 119.800 0.010 0.000 2.119 13 Q HA -0.062 4.281 4.340 0.004 0.000 0.201 13 Q C 2.174 178.179 176.000 0.007 0.000 0.972 13 Q CA 1.571 57.380 55.803 0.009 0.000 0.847 13 Q CB -0.251 28.492 28.738 0.008 0.000 0.903 13 Q HN 0.275 nan 8.270 nan 0.000 0.433 14 V N 1.172 121.090 119.914 0.006 0.000 2.358 14 V HA -0.243 3.880 4.120 0.004 0.000 0.246 14 V C 2.411 178.508 176.094 0.006 0.000 1.047 14 V CA 1.789 64.089 62.300 0.000 0.000 1.035 14 V CB -0.524 31.296 31.823 -0.005 0.000 0.658 14 V HN 0.295 nan 8.190 nan 0.000 0.452 15 Q N 0.329 120.139 119.800 0.015 0.000 2.135 15 Q HA -0.178 4.164 4.340 0.004 0.000 0.204 15 Q C 1.951 177.961 176.000 0.017 0.000 0.981 15 Q CA 1.875 57.691 55.803 0.022 0.000 0.856 15 Q CB -0.582 28.172 28.738 0.026 0.000 0.902 15 Q HN 0.626 nan 8.270 nan 0.000 0.425 16 L N -0.603 120.628 121.223 0.013 0.000 2.083 16 L HA -0.159 4.184 4.340 0.004 0.000 0.209 16 L C 2.281 179.156 176.870 0.010 0.000 1.083 16 L CA 0.895 55.742 54.840 0.012 0.000 0.752 16 L CB -0.408 41.657 42.059 0.010 0.000 0.899 16 L HN 0.270 nan 8.230 nan 0.000 0.433 17 L N -0.620 120.606 121.223 0.006 0.000 2.093 17 L HA -0.214 4.128 4.340 0.004 0.000 0.208 17 L C 2.429 179.299 176.870 0.001 0.000 1.085 17 L CA 1.222 56.063 54.840 0.002 0.000 0.755 17 L CB -0.343 41.713 42.059 -0.005 0.000 0.904 17 L HN 0.222 nan 8.230 nan 0.000 0.435 18 I N -0.105 120.467 120.570 0.003 0.000 2.202 18 I HA -0.298 3.875 4.170 0.004 0.000 0.242 18 I C 2.717 178.845 176.117 0.019 0.000 1.091 18 I CA 1.307 62.613 61.300 0.010 0.000 1.368 18 I CB -0.275 37.739 38.000 0.024 0.000 1.058 18 I HN 0.220 nan 8.210 nan 0.000 0.410 19 K N 0.890 121.302 120.400 0.020 0.000 2.032 19 K HA -0.229 4.093 4.320 0.004 0.000 0.209 19 K C 1.365 177.975 176.600 0.016 0.000 1.048 19 K CA 1.997 58.297 56.287 0.020 0.000 0.927 19 K CB -0.027 32.484 32.500 0.019 0.000 0.712 19 K HN 0.210 nan 8.250 nan 0.000 0.441 20 D N 0.773 121.181 120.400 0.013 0.000 2.355 20 D HA -0.050 4.592 4.640 0.004 0.000 0.218 20 D C -0.212 176.095 176.300 0.011 0.000 1.004 20 D CA 0.449 54.456 54.000 0.012 0.000 0.880 20 D CB 0.204 41.010 40.800 0.010 0.000 0.911 20 D HN 0.271 nan 8.370 nan 0.000 0.528 21 Q N -0.073 119.734 119.800 0.011 0.000 2.451 21 Q HA -0.143 4.199 4.340 0.004 0.000 0.305 21 Q C -0.634 175.372 176.000 0.009 0.000 1.345 21 Q CA 0.439 56.248 55.803 0.009 0.000 0.854 21 Q CB -2.423 26.323 28.738 0.012 0.000 1.162 21 Q HN 0.129 nan 8.270 nan 0.000 0.440 22 T N 1.946 116.505 114.554 0.008 0.000 2.814 22 T HA 0.338 4.690 4.350 0.004 0.000 0.297 22 T C -2.072 172.636 174.700 0.014 0.000 0.956 22 T CA -1.049 61.058 62.100 0.012 0.000 1.123 22 T CB 0.802 69.677 68.868 0.012 0.000 0.902 22 T HN 0.039 nan 8.240 nan 0.000 0.528 23 P HA 0.248 nan 4.420 nan 0.000 0.268 23 P C -0.632 176.697 177.300 0.048 0.000 1.205 23 P CA -0.370 62.752 63.100 0.036 0.000 0.771 23 P CB 0.533 32.259 31.700 0.043 0.000 0.858 24 V N -0.502 119.444 119.914 0.054 0.000 3.130 24 V HA 0.612 4.734 4.120 0.004 0.000 0.310 24 V C -0.743 175.393 176.094 0.070 0.000 1.158 24 V CA -1.107 61.223 62.300 0.050 0.000 1.029 24 V CB 2.211 34.033 31.823 -0.001 0.000 1.057 24 V HN 0.469 nan 8.190 nan 0.000 0.436 25 E N 1.378 121.604 120.200 0.043 0.000 2.166 25 E HA 0.618 4.971 4.350 0.004 0.000 0.275 25 E C -1.381 175.096 176.600 -0.206 0.000 0.941 25 E CA -0.839 55.482 56.400 -0.133 0.000 0.784 25 E CB 1.748 31.461 29.700 0.022 0.000 1.115 25 E HN 0.765 nan 8.360 nan 0.000 0.399 26 I N 4.446 124.796 120.570 -0.366 0.000 2.354 26 I HA 0.214 4.387 4.170 0.004 0.000 0.286 26 I C -0.345 175.496 176.117 -0.458 0.000 1.007 26 I CA -0.970 60.129 61.300 -0.335 0.000 1.167 26 I CB 1.338 39.180 38.000 -0.264 0.000 1.320 26 I HN 0.319 nan 8.210 nan 0.000 0.458 27 K N 7.596 127.620 120.400 -0.627 0.000 2.276 27 K HA 0.497 4.820 4.320 0.004 0.000 0.285 27 K C -0.970 175.349 176.600 -0.468 0.000 1.062 27 K CA -0.059 55.817 56.287 -0.685 0.000 0.918 27 K CB 0.558 32.270 32.500 -1.313 0.000 1.055 27 K HN 0.503 nan 8.250 nan 0.000 0.477 28 L N 5.015 126.055 121.223 -0.305 0.000 2.416 28 L HA 0.317 4.660 4.340 0.004 0.000 0.262 28 L C 1.182 177.963 176.870 -0.148 0.000 1.093 28 L CA -0.759 53.961 54.840 -0.199 0.000 0.801 28 L CB 0.678 42.646 42.059 -0.152 0.000 1.191 28 L HN 0.607 nan 8.230 nan 0.000 0.459 29 L N 0.358 121.522 121.223 -0.099 0.000 2.549 29 L HA -0.110 4.232 4.340 0.004 0.000 0.229 29 L C 2.223 179.064 176.870 -0.049 0.000 1.158 29 L CA 0.793 55.596 54.840 -0.062 0.000 0.842 29 L CB -0.539 41.496 42.059 -0.041 0.000 0.952 29 L HN 0.907 nan 8.230 nan 0.000 0.452 30 T N -4.248 110.271 114.554 -0.058 0.000 3.072 30 T HA 0.062 4.415 4.350 0.004 0.000 0.266 30 T C 1.605 176.280 174.700 -0.041 0.000 1.127 30 T CA 0.691 62.764 62.100 -0.044 0.000 1.107 30 T CB 0.191 69.031 68.868 -0.046 0.000 0.910 30 T HN 0.467 nan 8.240 nan 0.000 0.513 31 G N 0.889 109.656 108.800 -0.055 0.000 2.195 31 G HA2 -0.184 3.779 3.960 0.004 0.000 0.246 31 G HA3 -0.184 3.779 3.960 0.004 0.000 0.246 31 G C -0.317 174.551 174.900 -0.054 0.000 0.984 31 G CA 0.084 45.158 45.100 -0.043 0.000 0.633 31 G HN 0.601 nan 8.290 nan 0.000 0.525 32 D N 0.421 120.777 120.400 -0.073 0.000 2.268 32 D HA 0.704 5.347 4.640 0.004 0.000 0.249 32 D C 0.013 176.223 176.300 -0.150 0.000 1.008 32 D CA 0.040 53.996 54.000 -0.073 0.000 0.939 32 D CB 1.647 42.416 40.800 -0.051 0.000 1.170 32 D HN 0.113 nan 8.370 nan 0.000 0.468 33 S N -0.083 115.511 115.700 -0.176 0.000 2.607 33 S HA 0.637 5.110 4.470 0.004 0.000 0.303 33 S C -0.202 174.114 174.600 -0.473 0.000 1.086 33 S CA -0.718 57.247 58.200 -0.391 0.000 0.995 33 S CB 1.288 64.161 63.200 -0.546 0.000 1.084 33 S HN 0.209 nan 8.310 nan 0.000 0.507 34 L N 1.644 122.504 121.223 -0.605 0.000 2.333 34 L HA 0.684 5.027 4.340 0.004 0.000 0.269 34 L C -1.496 174.906 176.870 -0.780 0.000 1.010 34 L CA -0.671 53.878 54.840 -0.484 0.000 0.818 34 L CB 1.143 43.049 42.059 -0.255 0.000 1.306 34 L HN 0.550 nan 8.230 nan 0.000 0.430 35 F N 0.150 120.073 119.950 -0.045 0.000 2.547 35 F HA 0.826 5.357 4.527 0.007 0.000 0.316 35 F C 0.546 176.324 175.800 -0.037 0.000 1.121 35 F CA -0.459 57.520 58.000 -0.036 0.000 0.911 35 F CB 2.195 41.181 39.000 -0.024 0.000 1.179 35 F HN 0.547 nan 8.300 nan 0.000 0.443 36 G N 0.587 109.448 108.800 0.102 0.000 2.335 36 G HA2 0.482 4.445 3.960 0.004 0.000 0.291 36 G HA3 0.482 4.445 3.960 0.004 0.000 0.291 36 G C -1.543 173.363 174.900 0.011 0.000 1.261 36 G CA -0.517 44.609 45.100 0.043 0.000 0.871 36 G HN 0.700 nan 8.290 nan 0.000 0.491 37 T N -1.175 113.371 114.554 -0.014 0.000 2.841 37 T HA 0.723 5.075 4.350 0.004 0.000 0.283 37 T C -0.127 174.534 174.700 -0.066 0.000 1.000 37 T CA -0.576 61.509 62.100 -0.025 0.000 0.977 37 T CB 1.584 70.448 68.868 -0.008 0.000 0.979 37 T HN 0.586 nan 8.240 nan 0.000 0.446 38 I N 3.107 123.629 120.570 -0.080 0.000 2.441 38 I HA 0.338 4.511 4.170 0.004 0.000 0.287 38 I C 1.519 177.568 176.117 -0.113 0.000 1.049 38 I CA -0.800 60.415 61.300 -0.143 0.000 1.381 38 I CB 1.078 38.998 38.000 -0.133 0.000 1.409 38 I HN 0.619 nan 8.210 nan 0.000 0.523 39 R N 5.680 126.073 120.500 -0.178 0.000 2.250 39 R HA 0.181 4.523 4.340 0.004 0.000 0.194 39 R C -0.527 175.836 176.300 0.105 0.000 0.927 39 R CA 0.491 56.574 56.100 -0.028 0.000 1.052 39 R CB 0.866 31.191 30.300 0.041 0.000 1.055 39 R HN 0.773 nan 8.270 nan 0.000 0.537 40 W N 0.802 122.101 121.300 -0.001 0.000 3.059 40 W HA 0.364 5.023 4.660 -0.001 0.000 0.329 40 W C -1.799 174.718 176.519 -0.003 0.000 1.246 40 W CA -0.967 56.377 57.345 -0.001 0.000 1.190 40 W CB 0.397 29.857 29.460 -0.001 0.000 1.423 40 W HN -0.180 nan 8.180 nan 0.000 0.571 41 Q N 1.210 121.246 119.800 0.393 0.000 2.416 41 Q HA 0.638 4.980 4.340 0.004 0.000 0.281 41 Q C -1.481 174.738 176.000 0.365 0.000 1.067 41 Q CA -0.672 55.298 55.803 0.278 0.000 0.809 41 Q CB 3.357 32.146 28.738 0.086 0.000 1.418 41 Q HN 0.436 nan 8.270 nan 0.000 0.411 42 D N -0.088 120.499 120.400 0.311 0.000 2.958 42 D HA 0.265 4.908 4.640 0.004 0.000 0.306 42 D C 0.170 176.543 176.300 0.120 0.000 1.226 42 D CA -0.264 53.845 54.000 0.183 0.000 1.032 42 D CB 0.237 41.126 40.800 0.148 0.000 1.400 42 D HN 0.441 nan 8.370 nan 0.000 0.587 43 T N -0.848 113.755 114.554 0.082 0.000 2.962 43 T HA -0.005 4.348 4.350 0.004 0.000 0.270 43 T C 0.308 175.042 174.700 0.057 0.000 1.088 43 T CA 1.297 63.431 62.100 0.056 0.000 1.127 43 T CB -0.189 68.702 68.868 0.038 0.000 0.883 43 T HN 0.361 nan 8.240 nan 0.000 0.493 44 D N 0.092 120.539 120.400 0.078 0.000 2.423 44 D HA 0.294 4.936 4.640 0.004 0.000 0.212 44 D C 0.959 177.309 176.300 0.084 0.000 1.060 44 D CA 0.338 54.380 54.000 0.070 0.000 0.872 44 D CB 0.894 41.734 40.800 0.066 0.000 1.012 44 D HN 0.456 nan 8.370 nan 0.000 0.503 45 G N 0.232 109.115 108.800 0.139 0.000 2.649 45 G HA2 0.545 4.508 3.960 0.004 0.000 0.290 45 G HA3 0.545 4.508 3.960 0.004 0.000 0.290 45 G C -1.839 173.084 174.900 0.039 0.000 1.426 45 G CA -0.699 44.468 45.100 0.111 0.000 0.794 45 G HN 0.052 nan 8.290 nan 0.000 0.483 46 L N -2.067 118.992 121.223 -0.274 0.000 2.376 46 L HA 0.979 5.322 4.340 0.004 0.000 0.258 46 L C 0.130 176.227 176.870 -1.288 0.000 1.013 46 L CA -1.217 53.178 54.840 -0.742 0.000 0.822 46 L CB 1.672 43.485 42.059 -0.409 0.000 1.388 46 L HN 0.883 nan 8.230 nan 0.000 0.413 47 G N 1.260 108.793 108.800 -2.113 0.000 2.319 47 G HA2 0.582 4.545 3.960 0.004 0.000 0.308 47 G HA3 0.582 4.545 3.960 0.004 0.000 0.308 47 G C -1.420 173.073 174.900 -0.680 0.000 1.117 47 G CA -0.347 43.879 45.100 -1.457 0.000 0.903 47 G HN 0.697 nan 8.290 nan 0.000 0.436 48 L N 3.715 124.721 121.223 -0.363 0.000 2.313 48 L HA 0.659 5.002 4.340 0.004 0.000 0.283 48 L C -0.548 176.252 176.870 -0.117 0.000 1.013 48 L CA -0.677 54.034 54.840 -0.215 0.000 0.816 48 L CB 2.163 44.115 42.059 -0.179 0.000 1.236 48 L HN 0.260 nan 8.230 nan 0.000 0.419 49 V N 4.696 124.565 119.914 -0.076 0.000 2.384 49 V HA 0.399 4.521 4.120 0.004 0.000 0.287 49 V C -0.377 175.712 176.094 -0.009 0.000 1.020 49 V CA -0.747 61.538 62.300 -0.025 0.000 0.850 49 V CB 1.427 33.248 31.823 -0.003 0.000 0.987 49 V HN 0.895 nan 8.190 nan 0.000 0.436 50 D N 2.967 123.370 120.400 0.005 0.000 2.478 50 D HA 0.106 4.749 4.640 0.004 0.000 0.269 50 D C 0.988 177.303 176.300 0.024 0.000 1.232 50 D CA -0.339 53.676 54.000 0.025 0.000 1.059 50 D CB 0.407 41.231 40.800 0.040 0.000 1.104 50 D HN 0.503 nan 8.370 nan 0.000 0.566 51 D N -1.125 119.292 120.400 0.029 0.000 2.221 51 D HA -0.206 4.436 4.640 0.004 0.000 0.204 51 D C 1.413 177.722 176.300 0.015 0.000 0.982 51 D CA 1.684 55.696 54.000 0.019 0.000 0.857 51 D CB -0.788 40.021 40.800 0.015 0.000 0.934 51 D HN 0.316 nan 8.370 nan 0.000 0.475 52 S N -0.954 114.756 115.700 0.017 0.000 2.605 52 S HA 0.063 4.536 4.470 0.004 0.000 0.217 52 S C 0.324 174.934 174.600 0.016 0.000 0.958 52 S CA -0.270 57.939 58.200 0.015 0.000 0.919 52 S CB -0.182 63.027 63.200 0.014 0.000 0.780 52 S HN 0.073 nan 8.310 nan 0.000 0.507 53 E N 0.371 120.582 120.200 0.017 0.000 2.791 53 E HA -0.206 4.146 4.350 0.004 0.000 0.271 53 E C 0.002 176.614 176.600 0.021 0.000 1.044 53 E CA 0.551 56.963 56.400 0.019 0.000 0.814 53 E CB -1.770 27.941 29.700 0.019 0.000 1.400 53 E HN 0.752 nan 8.360 nan 0.000 0.423 54 R N 0.984 121.495 120.500 0.019 0.000 2.267 54 R HA 0.263 4.606 4.340 0.004 0.000 0.319 54 R C -0.204 176.107 176.300 0.017 0.000 1.067 54 R CA 0.083 56.194 56.100 0.018 0.000 0.936 54 R CB 0.806 31.116 30.300 0.016 0.000 1.006 54 R HN -0.041 nan 8.270 nan 0.000 0.452 55 S N 2.443 118.159 115.700 0.028 0.000 2.475 55 S HA 0.264 4.737 4.470 0.004 0.000 0.281 55 S C -0.792 173.824 174.600 0.027 0.000 1.198 55 S CA -0.187 58.035 58.200 0.036 0.000 1.063 55 S CB 1.077 64.322 63.200 0.076 0.000 0.972 55 S HN 0.610 nan 8.310 nan 0.000 0.486 56 T N 5.396 119.947 114.554 -0.004 0.000 2.848 56 T HA 0.459 4.812 4.350 0.004 0.000 0.285 56 T C -0.353 174.325 174.700 -0.036 0.000 0.995 56 T CA -0.419 61.671 62.100 -0.016 0.000 0.970 56 T CB 0.766 69.608 68.868 -0.045 0.000 0.976 56 T HN 0.540 nan 8.240 nan 0.000 0.441 57 I N 3.307 123.889 120.570 0.019 0.000 2.301 57 I HA 0.319 4.491 4.170 0.004 0.000 0.292 57 I C -0.268 175.833 176.117 -0.027 0.000 1.046 57 I CA -0.670 60.652 61.300 0.037 0.000 1.282 57 I CB 0.895 38.990 38.000 0.158 0.000 1.409 57 I HN 0.237 nan 8.210 nan 0.000 0.484 58 V N 6.909 126.760 119.914 -0.105 0.000 2.394 58 V HA 0.371 4.494 4.120 0.004 0.000 0.282 58 V C 0.423 176.479 176.094 -0.064 0.000 1.031 58 V CA -0.954 61.288 62.300 -0.096 0.000 0.881 58 V CB 1.285 33.020 31.823 -0.146 0.000 0.982 58 V HN 0.594 nan 8.190 nan 0.000 0.451 59 R N 4.254 124.734 120.500 -0.033 0.000 2.401 59 R HA 0.254 4.597 4.340 0.004 0.000 0.299 59 R C 1.071 177.354 176.300 -0.029 0.000 1.064 59 R CA -0.165 55.927 56.100 -0.012 0.000 1.000 59 R CB 0.603 30.901 30.300 -0.004 0.000 0.973 59 R HN 0.671 nan 8.270 nan 0.000 0.438 60 L N 1.948 123.162 121.223 -0.015 0.000 2.131 60 L HA -0.177 4.166 4.340 0.004 0.000 0.210 60 L C 2.220 179.078 176.870 -0.021 0.000 1.092 60 L CA 1.587 56.413 54.840 -0.023 0.000 0.759 60 L CB -0.474 41.582 42.059 -0.005 0.000 0.903 60 L HN 0.693 nan 8.230 nan 0.000 0.435 61 A N 0.048 122.862 122.820 -0.011 0.000 2.070 61 A HA -0.052 4.270 4.320 0.004 0.000 0.220 61 A C 2.310 179.881 177.584 -0.021 0.000 1.159 61 A CA 1.484 53.515 52.037 -0.010 0.000 0.656 61 A CB -0.411 18.587 19.000 -0.004 0.000 0.800 61 A HN 0.398 nan 8.150 nan 0.000 0.453 62 A N -0.889 121.912 122.820 -0.032 0.000 2.251 62 A HA 0.424 4.747 4.320 0.004 0.000 0.209 62 A C 0.720 178.263 177.584 -0.069 0.000 1.187 62 A CA -0.121 51.889 52.037 -0.045 0.000 0.823 62 A CB -0.218 18.754 19.000 -0.047 0.000 0.846 62 A HN 0.423 nan 8.150 nan 0.000 0.486 63 I N -0.282 120.246 120.570 -0.069 0.000 2.365 63 I HA 0.293 4.465 4.170 0.004 0.000 0.291 63 I C 1.398 177.468 176.117 -0.078 0.000 1.004 63 I CA -0.396 60.844 61.300 -0.100 0.000 1.311 63 I CB 1.807 39.752 38.000 -0.092 0.000 1.401 63 I HN 0.202 nan 8.210 nan 0.000 0.491 64 A N 6.795 129.540 122.820 -0.126 0.000 1.861 64 A HA 0.096 4.419 4.320 0.004 0.000 0.212 64 A C 0.228 177.846 177.584 0.057 0.000 1.199 64 A CA 1.197 53.205 52.037 -0.049 0.000 0.613 64 A CB 0.074 19.025 19.000 -0.081 0.000 0.846 64 A HN 0.752 nan 8.150 nan 0.000 0.446 65 Y N -3.588 116.683 120.300 -0.048 0.000 2.656 65 Y HA 0.751 5.303 4.550 0.003 0.000 0.334 65 Y C -1.222 174.643 175.900 -0.059 0.000 1.179 65 Y CA -1.983 56.090 58.100 -0.044 0.000 1.050 65 Y CB 0.667 39.107 38.460 -0.033 0.000 1.308 65 Y HN -0.003 nan 8.280 nan 0.000 0.456 66 I N 1.763 122.444 120.570 0.185 0.000 2.466 66 I HA 0.577 4.749 4.170 0.004 0.000 0.289 66 I C -0.758 175.447 176.117 0.147 0.000 1.026 66 I CA -0.678 60.672 61.300 0.083 0.000 1.078 66 I CB 2.386 40.393 38.000 0.012 0.000 1.249 66 I HN 0.814 nan 8.210 nan 0.000 0.429 67 T N 6.646 121.282 114.554 0.137 0.000 2.916 67 T HA 0.515 4.868 4.350 0.004 0.000 0.298 67 T C -2.802 171.944 174.700 0.076 0.000 1.031 67 T CA -1.869 60.296 62.100 0.108 0.000 0.993 67 T CB 1.881 70.829 68.868 0.133 0.000 1.045 67 T HN 0.138 nan 8.240 nan 0.000 0.454 68 P HA 0.252 nan 4.420 nan 0.000 0.268 68 P C -0.073 177.264 177.300 0.062 0.000 1.205 68 P CA -0.238 62.890 63.100 0.047 0.000 0.771 68 P CB 0.480 32.199 31.700 0.031 0.000 0.858 69 R N 0.000 120.542 120.500 0.071 0.000 0.000 69 R HA 0.000 4.343 4.340 0.004 0.000 0.000 69 R CA 0.000 56.147 56.100 0.078 0.000 0.000 69 R CB 0.000 30.358 30.300 0.097 0.000 0.000 69 R HN 0.000 nan 8.270 nan 0.000 0.000