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 1syx_1_F DATA FIRST_RESID 25 DATA SEQUENCE DVMWEYKWEN TGDAELYGPF TSAQMQTWVS EGYFPDGVYC RKLDPPGGQF DATA SEQUENCE YNSKRIDFDL YT 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.321 176.300 0.036 0.000 2.045 25 D CA 0.000 54.035 54.000 0.058 0.000 0.868 25 D CB 0.000 40.827 40.800 0.045 0.000 0.688 26 V N 2.319 122.268 119.914 0.059 0.000 2.628 26 V HA 0.586 4.706 4.120 -0.000 0.000 0.306 26 V C -0.136 175.909 176.094 -0.082 0.000 1.045 26 V CA -0.510 61.755 62.300 -0.059 0.000 0.905 26 V CB 1.948 33.730 31.823 -0.068 0.000 0.997 26 V HN 0.509 nan 8.190 nan 0.000 0.436 27 M N 3.512 122.972 119.600 -0.232 0.000 2.598 27 M HA 0.659 5.139 4.480 -0.000 0.000 0.317 27 M C -1.632 174.474 176.300 -0.324 0.000 1.179 27 M CA -0.143 55.086 55.300 -0.119 0.000 0.936 27 M CB 2.128 34.697 32.600 -0.053 0.000 1.713 27 M HN 0.603 nan 8.290 nan 0.000 0.460 28 W N 0.972 122.334 121.300 0.102 0.000 2.882 28 W HA 0.654 5.314 4.660 -0.000 0.000 0.345 28 W C -0.674 175.949 176.519 0.174 0.000 1.125 28 W CA -0.432 57.005 57.345 0.154 0.000 1.167 28 W CB 1.099 30.697 29.460 0.229 0.000 1.431 28 W HN 0.586 nan 8.180 nan 0.000 0.543 29 E N 0.931 121.388 120.200 0.428 0.000 2.393 29 E HA 0.710 5.060 4.350 -0.000 0.000 0.273 29 E C -1.706 175.174 176.600 0.467 0.000 0.918 29 E CA -1.082 55.511 56.400 0.320 0.000 0.773 29 E CB 2.736 32.513 29.700 0.127 0.000 1.275 29 E HN 0.444 nan 8.360 nan 0.000 0.451 30 Y N -0.814 119.670 120.300 0.307 0.000 2.571 30 Y HA 0.683 5.233 4.550 -0.000 0.000 0.341 30 Y C -1.680 174.274 175.900 0.090 0.000 1.076 30 Y CA -1.238 56.969 58.100 0.179 0.000 1.029 30 Y CB 1.417 39.835 38.460 -0.069 0.000 1.308 30 Y HN 0.512 nan 8.280 nan 0.000 0.461 31 K N 0.978 121.493 120.400 0.192 0.000 2.340 31 K HA 0.391 4.711 4.320 -0.000 0.000 0.244 31 K C -0.820 175.889 176.600 0.181 0.000 0.973 31 K CA -0.550 55.811 56.287 0.122 0.000 0.828 31 K CB 1.713 34.193 32.500 -0.035 0.000 1.226 31 K HN 0.820 nan 8.250 nan 0.000 0.437 32 W N 0.988 122.486 121.300 0.329 0.000 2.476 32 W HA 0.058 4.718 4.660 -0.000 0.000 0.281 32 W C 0.021 176.716 176.519 0.293 0.000 1.230 32 W CA 0.308 57.820 57.345 0.278 0.000 1.287 32 W CB 0.541 30.141 29.460 0.232 0.000 1.108 32 W HN 0.454 nan 8.180 nan 0.000 0.567 33 E N 0.284 120.715 120.200 0.386 0.000 2.222 33 E HA 0.074 4.424 4.350 -0.000 0.000 0.267 33 E C -0.518 175.999 176.600 -0.139 0.000 0.884 33 E CA -0.612 55.894 56.400 0.177 0.000 0.764 33 E CB 1.156 30.920 29.700 0.107 0.000 1.169 33 E HN -0.100 nan 8.360 nan 0.000 0.413 34 N N 2.973 121.311 118.700 -0.602 0.000 3.193 34 N HA 0.005 4.745 4.740 -0.000 0.000 0.312 34 N C -0.947 174.317 175.510 -0.410 0.000 1.261 34 N CA 0.123 52.688 53.050 -0.809 0.000 1.208 34 N CB 0.085 37.782 38.487 -1.316 0.000 1.471 34 N HN 0.450 nan 8.380 nan 0.000 0.548 35 T N -3.435 110.946 114.554 -0.289 0.000 2.907 35 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 35 T C 1.237 175.830 174.700 -0.180 0.000 1.066 35 T CA -0.780 61.210 62.100 -0.183 0.000 1.012 35 T CB 1.456 70.260 68.868 -0.107 0.000 1.184 35 T HN 0.014 nan 8.240 nan 0.000 0.522 36 G N -0.524 108.206 108.800 -0.117 0.000 2.744 36 G HA2 0.089 4.049 3.960 -0.000 0.000 0.211 36 G HA3 0.089 4.049 3.960 -0.000 0.000 0.211 36 G C 0.356 175.212 174.900 -0.074 0.000 1.143 36 G CA 0.212 45.258 45.100 -0.089 0.000 0.788 36 G HN 0.808 nan 8.290 nan 0.000 0.534 37 D N 0.007 120.366 120.400 -0.068 0.000 2.379 37 D HA 0.352 4.992 4.640 -0.000 0.000 0.208 37 D C 1.311 177.587 176.300 -0.040 0.000 1.065 37 D CA 0.069 54.042 54.000 -0.046 0.000 0.848 37 D CB 0.584 41.366 40.800 -0.030 0.000 0.949 37 D HN 0.276 nan 8.370 nan 0.000 0.509 38 A N 1.054 123.842 122.820 -0.052 0.000 2.401 38 A HA 0.296 4.616 4.320 -0.000 0.000 0.259 38 A C 0.259 177.807 177.584 -0.060 0.000 1.103 38 A CA -0.344 51.685 52.037 -0.013 0.000 0.789 38 A CB 0.358 19.365 19.000 0.011 0.000 1.035 38 A HN 0.022 nan 8.150 nan 0.000 0.491 39 E N 1.810 121.977 120.200 -0.055 0.000 2.384 39 E HA 0.305 4.654 4.350 -0.000 0.000 0.266 39 E C -0.927 175.440 176.600 -0.389 0.000 1.012 39 E CA 0.257 56.515 56.400 -0.237 0.000 0.901 39 E CB 0.197 29.710 29.700 -0.310 0.000 0.967 39 E HN 0.488 nan 8.360 nan 0.000 0.435 40 L N 5.061 126.046 121.223 -0.397 0.000 2.292 40 L HA 0.274 4.614 4.340 -0.000 0.000 0.284 40 L C -0.691 175.836 176.870 -0.571 0.000 1.065 40 L CA -0.587 54.043 54.840 -0.349 0.000 0.806 40 L CB 0.502 42.482 42.059 -0.132 0.000 1.175 40 L HN 0.600 nan 8.230 nan 0.000 0.431 41 Y N 1.683 121.808 120.300 -0.291 0.000 2.328 41 Y HA 0.424 4.974 4.550 -0.000 0.000 0.337 41 Y C 1.089 176.764 175.900 -0.375 0.000 1.008 41 Y CA -0.426 57.500 58.100 -0.290 0.000 1.129 41 Y CB 1.340 39.571 38.460 -0.383 0.000 1.185 41 Y HN 0.681 nan 8.280 nan 0.000 0.476 42 G N 4.247 112.852 108.800 -0.325 0.000 2.846 42 G HA2 0.035 3.995 3.960 -0.000 0.000 0.257 42 G HA3 0.035 3.995 3.960 -0.000 0.000 0.257 42 G C -2.452 171.954 174.900 -0.823 0.000 1.253 42 G CA -1.075 43.739 45.100 -0.475 0.000 0.918 42 G HN 0.439 nan 8.290 nan 0.000 0.597 43 P HA 0.112 nan 4.420 nan 0.000 0.260 43 P C -1.067 176.016 177.300 -0.361 0.000 1.185 43 P CA 0.628 63.550 63.100 -0.297 0.000 0.763 43 P CB 0.185 31.804 31.700 -0.135 0.000 0.776 44 F N 0.933 121.019 119.950 0.227 0.000 2.540 44 F HA 0.292 4.819 4.527 -0.000 0.000 0.317 44 F C 1.252 177.188 175.800 0.226 0.000 1.104 44 F CA -0.703 57.443 58.000 0.242 0.000 0.913 44 F CB 1.337 40.569 39.000 0.387 0.000 1.170 44 F HN 0.164 nan 8.300 nan 0.000 0.450 45 T N -1.503 113.242 114.554 0.319 0.000 2.802 45 T HA 0.127 4.477 4.350 -0.000 0.000 0.305 45 T C 1.178 176.025 174.700 0.246 0.000 1.053 45 T CA -0.276 61.970 62.100 0.244 0.000 1.058 45 T CB 0.882 69.819 68.868 0.115 0.000 0.988 45 T HN 0.518 nan 8.240 nan 0.000 0.539 46 S N 1.170 117.070 115.700 0.334 0.000 2.370 46 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 46 S C 2.508 177.086 174.600 -0.037 0.000 1.033 46 S CA 1.062 59.404 58.200 0.235 0.000 1.011 46 S CB -1.011 62.483 63.200 0.491 0.000 0.852 46 S HN 0.902 nan 8.310 nan 0.000 0.457 47 A N 1.282 124.090 122.820 -0.021 0.000 1.902 47 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 47 A C 2.119 179.518 177.584 -0.308 0.000 1.181 47 A CA 1.546 53.515 52.037 -0.114 0.000 0.623 47 A CB -0.638 18.321 19.000 -0.069 0.000 0.818 47 A HN 0.537 nan 8.150 nan 0.000 0.443 48 Q N -1.335 118.218 119.800 -0.412 0.000 2.079 48 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 48 Q C 2.220 177.539 176.000 -1.135 0.000 0.974 48 Q CA 1.497 56.760 55.803 -0.900 0.000 0.840 48 Q CB -0.231 27.970 28.738 -0.896 0.000 0.898 48 Q HN 0.544 nan 8.270 nan 0.000 0.430 49 M N 0.082 119.250 119.600 -0.720 0.000 2.117 49 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 49 M C 2.174 178.084 176.300 -0.650 0.000 1.065 49 M CA 1.451 56.308 55.300 -0.739 0.000 1.114 49 M CB -0.854 30.843 32.600 -1.504 0.000 1.361 49 M HN 0.158 nan 8.290 nan 0.000 0.408 50 Q N 0.341 119.840 119.800 -0.501 0.000 2.084 50 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 50 Q C 1.829 177.721 176.000 -0.180 0.000 0.978 50 Q CA 2.407 58.101 55.803 -0.182 0.000 0.844 50 Q CB -0.614 28.092 28.738 -0.054 0.000 0.898 50 Q HN 0.480 nan 8.270 nan 0.000 0.426 51 T N -0.165 114.201 114.554 -0.314 0.000 2.652 51 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 51 T C 1.129 175.731 174.700 -0.163 0.000 1.039 51 T CA 1.480 63.409 62.100 -0.285 0.000 1.153 51 T CB -0.423 68.174 68.868 -0.452 0.000 0.863 51 T HN 0.416 nan 8.240 nan 0.000 0.428 52 W N 0.929 122.076 121.300 -0.253 0.000 2.388 52 W HA 0.032 4.691 4.660 -0.000 0.000 0.294 52 W C 2.378 178.654 176.519 -0.404 0.000 1.212 52 W CA -0.262 56.862 57.345 -0.368 0.000 1.271 52 W CB -1.563 27.433 29.460 -0.774 0.000 1.126 52 W HN 0.102 nan 8.180 nan 0.000 0.535 53 V N 1.148 121.016 119.914 -0.078 0.000 2.255 53 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 53 V C 2.574 178.672 176.094 0.007 0.000 1.051 53 V CA 2.829 65.145 62.300 0.027 0.000 1.018 53 V CB -1.224 30.703 31.823 0.172 0.000 0.641 53 V HN 0.277 nan 8.190 nan 0.000 0.445 54 S N -0.888 114.812 115.700 0.001 0.000 2.470 54 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 54 S C 1.618 176.207 174.600 -0.019 0.000 1.006 54 S CA 0.972 59.170 58.200 -0.005 0.000 0.934 54 S CB -0.348 62.849 63.200 -0.006 0.000 0.778 54 S HN 0.706 nan 8.310 nan 0.000 0.517 55 E N 0.851 121.053 120.200 0.003 0.000 2.511 55 E HA 0.216 4.566 4.350 -0.000 0.000 0.196 55 E C 1.066 177.547 176.600 -0.198 0.000 1.066 55 E CA 0.229 56.616 56.400 -0.020 0.000 0.871 55 E CB -0.202 29.595 29.700 0.161 0.000 0.863 55 E HN 0.755 nan 8.360 nan 0.000 0.520 56 G N 0.642 109.345 108.800 -0.162 0.000 2.132 56 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.228 56 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.228 56 G C 0.317 175.040 174.900 -0.295 0.000 1.000 56 G CA 0.067 45.043 45.100 -0.206 0.000 0.693 56 G HN 0.347 nan 8.290 nan 0.000 0.515 57 Y N -0.908 119.216 120.300 -0.294 0.000 2.516 57 Y HA 0.333 4.883 4.550 -0.000 0.000 0.291 57 Y C 1.205 176.981 175.900 -0.207 0.000 1.131 57 Y CA 0.724 58.592 58.100 -0.387 0.000 1.281 57 Y CB 0.264 38.292 38.460 -0.719 0.000 1.013 57 Y HN 0.304 nan 8.280 nan 0.000 0.554 58 F N 0.391 120.408 119.950 0.112 0.000 2.530 58 F HA 0.358 4.885 4.527 -0.000 0.000 0.318 58 F C -1.754 174.068 175.800 0.037 0.000 1.356 58 F CA -3.773 54.251 58.000 0.040 0.000 1.135 58 F CB 0.040 38.971 39.000 -0.116 0.000 1.315 58 F HN -0.093 nan 8.300 nan 0.000 0.549 59 P HA -0.106 nan 4.420 nan 0.000 0.220 59 P C 0.432 177.792 177.300 0.101 0.000 1.148 59 P CA 1.438 64.603 63.100 0.109 0.000 0.803 59 P CB 0.546 32.289 31.700 0.072 0.000 0.782 60 D N -0.780 119.696 120.400 0.128 0.000 2.395 60 D HA 0.251 4.891 4.640 -0.000 0.000 0.213 60 D C 1.043 177.347 176.300 0.007 0.000 1.110 60 D CA 0.449 54.496 54.000 0.080 0.000 0.835 60 D CB 0.823 41.688 40.800 0.107 0.000 0.965 60 D HN 0.145 nan 8.370 nan 0.000 0.505 61 G N 1.028 109.834 108.800 0.010 0.000 2.758 61 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 61 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 61 G C -0.211 174.469 174.900 -0.367 0.000 1.389 61 G CA -0.385 44.627 45.100 -0.147 0.000 0.845 61 G HN 0.309 nan 8.290 nan 0.000 0.572 62 V N -1.776 117.755 119.914 -0.638 0.000 3.046 62 V HA 0.838 4.958 4.120 -0.000 0.000 0.316 62 V C -0.224 175.524 176.094 -0.576 0.000 1.104 62 V CA -1.759 60.090 62.300 -0.751 0.000 1.006 62 V CB 1.838 32.890 31.823 -1.284 0.000 1.058 62 V HN 1.014 nan 8.190 nan 0.000 0.440 63 Y N 1.902 122.170 120.300 -0.053 0.000 2.425 63 Y HA 0.643 5.193 4.550 -0.000 0.000 0.347 63 Y C 0.722 176.815 175.900 0.321 0.000 0.976 63 Y CA -0.352 57.814 58.100 0.110 0.000 1.190 63 Y CB 0.945 39.412 38.460 0.012 0.000 1.136 63 Y HN 1.042 nan 8.280 nan 0.000 0.517 64 C N 3.193 122.802 119.300 0.514 0.000 2.971 64 C HA 1.016 5.476 4.460 -0.000 0.000 0.310 64 C C -0.707 174.602 174.990 0.531 0.000 1.285 64 C CA -1.244 58.122 59.018 0.580 0.000 1.593 64 C CB 2.168 30.200 27.740 0.485 0.000 2.076 64 C HN 1.030 nan 8.230 nan 0.000 0.472 65 R N 0.418 121.180 120.500 0.436 0.000 2.680 65 R HA 0.586 4.926 4.340 -0.000 0.000 0.269 65 R C -1.467 174.837 176.300 0.007 0.000 1.026 65 R CA -0.718 55.474 56.100 0.153 0.000 0.889 65 R CB 1.064 31.154 30.300 -0.350 0.000 1.241 65 R HN 0.789 nan 8.270 nan 0.000 0.463 66 K N 1.422 121.571 120.400 -0.419 0.000 2.380 66 K HA 0.084 4.403 4.320 -0.000 0.000 0.267 66 K C 0.515 176.898 176.600 -0.363 0.000 0.990 66 K CA -0.088 55.758 56.287 -0.735 0.000 0.946 66 K CB 0.661 32.720 32.500 -0.734 0.000 0.937 66 K HN 0.474 nan 8.250 nan 0.000 0.491 67 L N 0.433 121.468 121.223 -0.314 0.000 2.509 67 L HA 0.050 4.390 4.340 -0.000 0.000 0.222 67 L C 0.468 177.245 176.870 -0.156 0.000 1.123 67 L CA 0.469 55.198 54.840 -0.185 0.000 0.856 67 L CB 0.142 42.120 42.059 -0.134 0.000 0.985 67 L HN 0.633 nan 8.230 nan 0.000 0.456 68 D N 0.196 120.491 120.400 -0.174 0.000 2.757 68 D HA 0.297 4.937 4.640 -0.000 0.000 0.249 68 D C -2.395 173.834 176.300 -0.119 0.000 1.168 68 D CA -1.423 52.504 54.000 -0.123 0.000 0.870 68 D CB 2.785 43.525 40.800 -0.099 0.000 1.411 68 D HN -0.181 nan 8.370 nan 0.000 0.525 69 P HA 0.275 nan 4.420 nan 0.000 0.275 69 P C -1.950 175.297 177.300 -0.088 0.000 1.266 69 P CA -0.831 62.224 63.100 -0.074 0.000 0.793 69 P CB 0.122 31.790 31.700 -0.054 0.000 1.074 70 P HA -0.151 nan 4.420 nan 0.000 0.219 70 P C 1.678 178.925 177.300 -0.088 0.000 1.146 70 P CA 1.694 64.749 63.100 -0.076 0.000 0.808 70 P CB -0.717 30.950 31.700 -0.054 0.000 0.779 71 G N -0.061 108.690 108.800 -0.081 0.000 2.545 71 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.222 71 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.222 71 G C 1.187 176.008 174.900 -0.133 0.000 1.126 71 G CA 1.488 46.537 45.100 -0.084 0.000 0.754 71 G HN 0.621 nan 8.290 nan 0.000 0.583 72 G N -0.650 108.036 108.800 -0.190 0.000 2.536 72 G HA2 0.026 3.986 3.960 -0.000 0.000 0.280 72 G HA3 0.026 3.986 3.960 -0.000 0.000 0.280 72 G C 0.186 174.874 174.900 -0.354 0.000 1.152 72 G CA 1.056 45.950 45.100 -0.343 0.000 0.970 72 G HN 1.964 nan 8.290 nan 0.000 0.549 73 Q N -1.543 117.990 119.800 -0.445 0.000 2.344 73 Q HA 0.077 4.417 4.340 -0.000 0.000 0.269 73 Q C -0.948 174.669 176.000 -0.639 0.000 1.142 73 Q CA 0.942 56.490 55.803 -0.424 0.000 0.604 73 Q CB -1.708 26.835 28.738 -0.326 0.000 0.724 73 Q HN 1.264 nan 8.270 nan 0.000 0.319 74 F N 4.555 124.325 119.950 -0.299 0.000 2.384 74 F HA 0.678 5.205 4.527 -0.000 0.000 0.338 74 F C 0.323 175.948 175.800 -0.291 0.000 1.103 74 F CA 0.027 57.929 58.000 -0.163 0.000 1.157 74 F CB 0.933 39.939 39.000 0.010 0.000 1.167 74 F HN 0.444 nan 8.300 nan 0.000 0.529 75 Y N 0.559 121.072 120.300 0.356 0.000 2.545 75 Y HA 0.239 4.789 4.550 -0.000 0.000 0.348 75 Y C 0.076 176.098 175.900 0.203 0.000 1.002 75 Y CA -1.432 56.819 58.100 0.251 0.000 1.039 75 Y CB 1.235 39.782 38.460 0.144 0.000 1.271 75 Y HN 0.466 nan 8.280 nan 0.000 0.467 76 N N 1.001 119.868 118.700 0.277 0.000 2.468 76 N HA -0.053 4.687 4.740 -0.000 0.000 0.265 76 N C 1.005 176.490 175.510 -0.043 0.000 1.199 76 N CA 0.663 53.686 53.050 -0.046 0.000 0.928 76 N CB 1.271 39.722 38.487 -0.060 0.000 1.059 76 N HN 0.880 nan 8.380 nan 0.000 0.467 77 S N 3.530 119.153 115.700 -0.128 0.000 2.419 77 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 77 S C 1.579 176.122 174.600 -0.095 0.000 1.019 77 S CA 0.826 58.967 58.200 -0.099 0.000 0.982 77 S CB -0.030 63.153 63.200 -0.028 0.000 0.789 77 S HN 0.527 nan 8.310 nan 0.000 0.490 78 K N 1.477 121.836 120.400 -0.067 0.000 2.218 78 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 78 K C 2.072 178.638 176.600 -0.056 0.000 1.046 78 K CA 1.207 57.472 56.287 -0.036 0.000 0.933 78 K CB -0.181 32.304 32.500 -0.023 0.000 0.728 78 K HN 0.483 nan 8.250 nan 0.000 0.454 79 R N -0.818 119.636 120.500 -0.077 0.000 2.362 79 R HA 0.256 4.596 4.340 -0.000 0.000 0.227 79 R C -0.294 175.913 176.300 -0.155 0.000 0.905 79 R CA -0.095 55.954 56.100 -0.085 0.000 1.067 79 R CB 0.482 30.753 30.300 -0.048 0.000 1.078 79 R HN 0.056 nan 8.270 nan 0.000 0.516 80 I N 1.043 121.453 120.570 -0.267 0.000 2.354 80 I HA 0.064 4.234 4.170 -0.000 0.000 0.292 80 I C -0.212 175.607 176.117 -0.498 0.000 0.989 80 I CA -0.553 60.483 61.300 -0.440 0.000 1.188 80 I CB 1.599 39.145 38.000 -0.757 0.000 1.342 80 I HN -0.193 nan 8.210 nan 0.000 0.457 81 D N 6.352 126.604 120.400 -0.246 0.000 2.468 81 D HA 0.132 4.772 4.640 -0.000 0.000 0.218 81 D C 0.790 177.085 176.300 -0.009 0.000 1.155 81 D CA -0.000 53.932 54.000 -0.114 0.000 0.924 81 D CB 0.353 41.127 40.800 -0.042 0.000 1.029 81 D HN 0.345 nan 8.370 nan 0.000 0.515 82 F N 1.225 121.202 119.950 0.044 0.000 2.333 82 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 82 F C 2.036 177.954 175.800 0.196 0.000 1.083 82 F CA 0.445 58.469 58.000 0.041 0.000 1.395 82 F CB 0.170 39.041 39.000 -0.214 0.000 1.056 82 F HN 0.303 nan 8.300 nan 0.000 0.529 83 D N 0.164 120.716 120.400 0.252 0.000 2.312 83 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 83 D C 2.105 178.469 176.300 0.106 0.000 0.964 83 D CA 0.546 54.641 54.000 0.157 0.000 0.877 83 D CB -0.041 40.809 40.800 0.082 0.000 0.924 83 D HN 0.218 nan 8.370 nan 0.000 0.515 84 L N -0.411 120.844 121.223 0.054 0.000 2.456 84 L HA -0.120 4.220 4.340 -0.000 0.000 0.224 84 L C 0.770 177.463 176.870 -0.294 0.000 1.148 84 L CA 0.795 55.518 54.840 -0.195 0.000 0.825 84 L CB -0.137 41.671 42.059 -0.418 0.000 0.937 84 L HN 0.261 nan 8.230 nan 0.000 0.450 85 Y N -1.662 118.741 120.300 0.172 0.000 2.481 85 Y HA 0.099 4.649 4.550 -0.000 0.000 0.247 85 Y C 1.585 177.594 175.900 0.181 0.000 1.151 85 Y CA -0.535 57.697 58.100 0.219 0.000 1.238 85 Y CB 0.090 38.802 38.460 0.419 0.000 1.179 85 Y HN 0.053 nan 8.280 nan 0.000 0.524 86 T N 0.000 114.698 114.554 0.240 0.000 0.000 86 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 86 T CA 0.000 62.194 62.100 0.156 0.000 0.000 86 T CB 0.000 68.939 68.868 0.119 0.000 0.000 86 T HN 0.000 nan 8.240 nan 0.000 0.000