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 3n7r_1_C DATA FIRST_RESID 26 DATA SEQUENCE AcQEANYGAL LRELcLTQFQ VDMEAVGETL WcDWGRTIRS YRELADcTWH DATA SEQUENCE MAEKLGcFWP NAEVDRFFLA VHGRYFRScP IS 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.492 177.584 -0.153 0.000 1.274 26 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 26 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 27 c N 0.915 119.443 118.600 -0.120 0.000 3.094 27 c HA 0.555 5.125 4.570 -0.000 0.000 0.414 27 c C -0.954 173.097 174.090 -0.066 0.000 0.993 27 c CA -0.258 55.989 56.329 -0.138 0.000 1.217 27 c CB 1.562 43.946 42.510 -0.211 0.000 1.603 27 c HN 0.696 nan 8.230 nan 0.000 0.564 28 Q N 3.548 123.323 119.800 -0.042 0.000 2.489 28 Q HA 0.103 4.443 4.340 -0.000 0.000 0.231 28 Q C 1.336 177.368 176.000 0.054 0.000 1.273 28 Q CA 0.696 56.501 55.803 0.003 0.000 0.898 28 Q CB 0.502 29.244 28.738 0.007 0.000 1.545 28 Q HN 0.918 nan 8.270 nan 0.000 0.538 29 E N 1.472 121.706 120.200 0.057 0.000 2.058 29 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 29 E C 1.347 178.010 176.600 0.105 0.000 0.997 29 E CA 1.390 57.854 56.400 0.108 0.000 0.801 29 E CB 0.213 29.958 29.700 0.075 0.000 0.746 29 E HN 0.664 nan 8.360 nan 0.000 0.450 30 A N 1.672 124.526 122.820 0.057 0.000 1.877 30 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 30 A C 1.888 179.488 177.584 0.027 0.000 1.186 30 A CA 1.706 53.764 52.037 0.034 0.000 0.620 30 A CB -0.536 18.477 19.000 0.022 0.000 0.822 30 A HN 0.155 nan 8.150 nan 0.000 0.443 31 N N -1.488 117.236 118.700 0.039 0.000 2.120 31 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 31 N C 1.546 177.083 175.510 0.044 0.000 1.024 31 N CA 1.607 54.676 53.050 0.033 0.000 0.852 31 N CB -0.613 37.895 38.487 0.036 0.000 1.003 31 N HN 0.627 nan 8.380 nan 0.000 0.424 32 Y N 1.179 121.454 120.300 -0.041 0.000 2.114 32 Y HA -0.074 4.476 4.550 -0.000 0.000 0.284 32 Y C 2.323 178.175 175.900 -0.081 0.000 1.143 32 Y CA 1.884 59.950 58.100 -0.056 0.000 1.135 32 Y CB -0.873 37.559 38.460 -0.046 0.000 0.980 32 Y HN 0.035 nan 8.280 nan 0.000 0.499 33 G N -0.188 108.486 108.800 -0.209 0.000 2.442 33 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 33 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 33 G C 1.829 176.593 174.900 -0.227 0.000 1.141 33 G CA 1.182 46.121 45.100 -0.267 0.000 0.763 33 G HN 0.645 nan 8.290 nan 0.000 0.554 34 A N 0.276 123.019 122.820 -0.129 0.000 1.898 34 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 34 A C 2.333 179.843 177.584 -0.122 0.000 1.181 34 A CA 1.365 53.350 52.037 -0.087 0.000 0.620 34 A CB -0.411 18.564 19.000 -0.041 0.000 0.819 34 A HN 0.298 nan 8.150 nan 0.000 0.442 35 L N -0.087 121.042 121.223 -0.156 0.000 2.083 35 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 35 L C 2.450 179.167 176.870 -0.255 0.000 1.083 35 L CA 1.374 56.121 54.840 -0.155 0.000 0.752 35 L CB -0.893 41.099 42.059 -0.112 0.000 0.899 35 L HN 0.392 nan 8.230 nan 0.000 0.433 36 L N -1.460 119.474 121.223 -0.481 0.000 2.046 36 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 36 L C 2.662 179.260 176.870 -0.452 0.000 1.077 36 L CA 1.202 55.590 54.840 -0.754 0.000 0.747 36 L CB -0.449 40.751 42.059 -1.432 0.000 0.896 36 L HN 0.203 nan 8.230 nan 0.000 0.432 37 R N -0.114 120.264 120.500 -0.204 0.000 2.090 37 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 37 R C 2.204 178.516 176.300 0.020 0.000 1.110 37 R CA 1.098 57.221 56.100 0.038 0.000 0.973 37 R CB 0.025 30.360 30.300 0.058 0.000 0.869 37 R HN 0.406 nan 8.270 nan 0.000 0.440 38 E N -0.478 119.704 120.200 -0.030 0.000 2.076 38 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 38 E C 1.232 177.830 176.600 -0.004 0.000 0.979 38 E CA 0.789 57.183 56.400 -0.011 0.000 0.807 38 E CB 0.231 29.918 29.700 -0.021 0.000 0.761 38 E HN 0.067 nan 8.360 nan 0.000 0.454 39 L N -0.424 120.781 121.223 -0.029 0.000 2.347 39 L HA 0.041 4.381 4.340 -0.000 0.000 0.196 39 L C 2.144 179.019 176.870 0.008 0.000 1.072 39 L CA 0.851 55.685 54.840 -0.009 0.000 0.817 39 L CB -0.681 41.367 42.059 -0.018 0.000 1.029 39 L HN 0.238 nan 8.230 nan 0.000 0.478 40 c N -0.585 117.996 118.600 -0.032 0.000 2.489 40 c HA -0.049 4.521 4.570 -0.000 0.000 0.279 40 c C 2.650 176.802 174.090 0.104 0.000 1.266 40 c CA 0.087 56.418 56.329 0.003 0.000 1.707 40 c CB -0.754 41.685 42.510 -0.118 0.000 2.059 40 c HN 0.466 nan 8.230 nan 0.000 0.481 41 L N 1.521 122.838 121.223 0.157 0.000 2.083 41 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 41 L C 2.520 179.507 176.870 0.196 0.000 1.083 41 L CA 2.218 57.204 54.840 0.244 0.000 0.752 41 L CB -1.230 41.004 42.059 0.292 0.000 0.899 41 L HN 0.367 nan 8.230 nan 0.000 0.433 42 T N -1.226 113.405 114.554 0.129 0.000 2.652 42 T HA -0.283 4.067 4.350 -0.000 0.000 0.267 42 T C 1.780 176.538 174.700 0.097 0.000 1.039 42 T CA 1.658 63.818 62.100 0.099 0.000 1.153 42 T CB -0.367 68.541 68.868 0.066 0.000 0.863 42 T HN 0.282 nan 8.240 nan 0.000 0.428 43 Q N 0.280 120.141 119.800 0.102 0.000 2.124 43 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 43 Q C 1.838 177.905 176.000 0.111 0.000 0.977 43 Q CA 1.257 57.115 55.803 0.093 0.000 0.850 43 Q CB -0.787 28.006 28.738 0.091 0.000 0.901 43 Q HN 0.571 nan 8.270 nan 0.000 0.429 44 F N 0.666 120.601 119.950 -0.026 0.000 2.146 44 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 44 F C 1.974 177.681 175.800 -0.153 0.000 1.096 44 F CA 1.624 59.564 58.000 -0.100 0.000 1.275 44 F CB -0.155 38.760 39.000 -0.143 0.000 1.008 44 F HN 0.153 nan 8.300 nan 0.000 0.480 45 Q N -0.368 119.416 119.800 -0.027 0.000 2.096 45 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 45 Q C 2.318 178.286 176.000 -0.054 0.000 0.982 45 Q CA 2.012 57.791 55.803 -0.039 0.000 0.850 45 Q CB -0.515 28.294 28.738 0.120 0.000 0.901 45 Q HN 0.342 nan 8.270 nan 0.000 0.422 46 V N 1.650 121.552 119.914 -0.020 0.000 2.261 46 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 46 V C 1.649 177.718 176.094 -0.041 0.000 1.047 46 V CA 2.104 64.400 62.300 -0.006 0.000 1.015 46 V CB -0.553 31.280 31.823 0.015 0.000 0.642 46 V HN 0.355 nan 8.190 nan 0.000 0.446 47 D N -0.470 119.873 120.400 -0.095 0.000 2.144 47 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 47 D C 2.152 178.362 176.300 -0.150 0.000 0.984 47 D CA 1.207 55.142 54.000 -0.108 0.000 0.834 47 D CB -0.224 40.513 40.800 -0.106 0.000 0.955 47 D HN 0.264 nan 8.370 nan 0.000 0.465 48 M N 0.410 119.809 119.600 -0.335 0.000 2.254 48 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 48 M C 1.901 178.346 176.300 0.241 0.000 1.066 48 M CA 0.994 56.145 55.300 -0.249 0.000 1.123 48 M CB -0.710 31.346 32.600 -0.907 0.000 1.388 48 M HN 0.046 nan 8.290 nan 0.000 0.425 49 E N 0.340 120.634 120.200 0.155 0.000 2.150 49 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 49 E C 2.047 178.715 176.600 0.112 0.000 0.985 49 E CA 1.163 57.676 56.400 0.189 0.000 0.814 49 E CB -0.062 29.709 29.700 0.119 0.000 0.752 49 E HN 0.487 nan 8.360 nan 0.000 0.466 50 A N 0.565 123.427 122.820 0.070 0.000 1.929 50 A HA -0.092 4.227 4.320 -0.000 0.000 0.216 50 A C 2.399 180.018 177.584 0.059 0.000 1.176 50 A CA 0.793 52.857 52.037 0.045 0.000 0.628 50 A CB -0.333 18.681 19.000 0.023 0.000 0.816 50 A HN 0.114 nan 8.150 nan 0.000 0.444 51 V N -0.619 119.359 119.914 0.106 0.000 2.358 51 V HA 0.207 4.327 4.120 -0.000 0.000 0.246 51 V C 1.424 177.575 176.094 0.094 0.000 1.047 51 V CA 1.206 63.584 62.300 0.131 0.000 1.035 51 V CB -1.614 30.341 31.823 0.220 0.000 0.658 51 V HN 1.278 nan 8.190 nan 0.000 0.452 52 G N 0.867 109.720 108.800 0.088 0.000 2.895 52 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 52 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 52 G C 0.267 174.785 174.900 -0.636 0.000 1.108 52 G CA 0.220 45.225 45.100 -0.159 0.000 0.761 52 G HN 0.577 nan 8.290 nan 0.000 0.611 53 E N 0.592 120.089 120.200 -1.171 0.000 2.171 53 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 53 E C 2.310 178.419 176.600 -0.818 0.000 0.997 53 E CA 3.047 58.293 56.400 -1.924 0.000 0.810 53 E CB -0.446 28.190 29.700 -1.773 0.000 0.738 53 E HN 1.418 nan 8.360 nan 0.000 0.467 54 T N -1.831 112.465 114.554 -0.431 0.000 2.962 54 T HA -0.064 4.286 4.350 -0.000 0.000 0.270 54 T C 1.303 175.959 174.700 -0.073 0.000 1.088 54 T CA 0.911 62.897 62.100 -0.189 0.000 1.127 54 T CB -0.089 68.702 68.868 -0.128 0.000 0.883 54 T HN 0.137 nan 8.240 nan 0.000 0.493 55 L N -0.786 120.403 121.223 -0.056 0.000 2.728 55 L HA 0.433 4.773 4.340 -0.000 0.000 0.238 55 L C 1.200 178.251 176.870 0.300 0.000 1.143 55 L CA -0.729 54.172 54.840 0.102 0.000 0.937 55 L CB -0.818 41.293 42.059 0.086 0.000 1.225 55 L HN 0.295 nan 8.230 nan 0.000 0.507 56 W N -0.907 120.475 121.300 0.137 0.000 2.421 56 W HA -0.107 4.553 4.660 -0.000 0.000 0.270 56 W C 2.007 178.733 176.519 0.345 0.000 1.233 56 W CA 0.190 57.675 57.345 0.234 0.000 1.226 56 W CB -1.066 28.506 29.460 0.186 0.000 1.121 56 W HN 0.173 nan 8.180 nan 0.000 0.579 57 c N -0.331 118.536 118.600 0.446 0.000 2.697 57 c HA 0.040 4.610 4.570 -0.000 0.000 0.267 57 c C 0.605 174.847 174.090 0.253 0.000 1.278 57 c CA -0.230 56.298 56.329 0.332 0.000 1.708 57 c CB -1.308 41.346 42.510 0.240 0.000 1.860 57 c HN 0.006 nan 8.230 nan 0.000 0.589 58 D N -0.212 120.345 120.400 0.262 0.000 2.443 58 D HA 0.036 4.676 4.640 -0.000 0.000 0.221 58 D C 0.783 177.231 176.300 0.247 0.000 1.097 58 D CA -0.620 53.504 54.000 0.208 0.000 0.865 58 D CB -0.001 40.886 40.800 0.146 0.000 1.034 58 D HN 0.545 nan 8.370 nan 0.000 0.511 59 W N 3.799 125.106 121.300 0.011 0.000 2.350 59 W HA -0.129 4.531 4.660 -0.000 0.000 0.289 59 W C 1.240 177.752 176.519 -0.011 0.000 1.215 59 W CA 1.141 58.459 57.345 -0.045 0.000 1.236 59 W CB 0.217 29.615 29.460 -0.104 0.000 1.130 59 W HN 0.542 nan 8.180 nan 0.000 0.541 60 G N 0.670 109.441 108.800 -0.048 0.000 2.443 60 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 60 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 60 G C 1.623 176.442 174.900 -0.136 0.000 1.131 60 G CA 0.517 45.530 45.100 -0.146 0.000 0.775 60 G HN 0.251 nan 8.290 nan 0.000 0.547 61 R N -0.341 120.132 120.500 -0.045 0.000 2.156 61 R HA 0.043 4.383 4.340 -0.000 0.000 0.207 61 R C 2.730 179.023 176.300 -0.011 0.000 1.040 61 R CA 1.398 57.494 56.100 -0.006 0.000 1.013 61 R CB -0.111 30.230 30.300 0.067 0.000 0.931 61 R HN 0.463 nan 8.270 nan 0.000 0.465 62 T N -1.412 113.139 114.554 -0.005 0.000 3.057 62 T HA 0.099 4.449 4.350 -0.000 0.000 0.254 62 T C 1.837 176.467 174.700 -0.117 0.000 1.094 62 T CA -0.048 62.091 62.100 0.065 0.000 1.088 62 T CB 0.005 69.073 68.868 0.334 0.000 0.934 62 T HN 0.105 nan 8.240 nan 0.000 0.497 63 I N 1.166 121.361 120.570 -0.626 0.000 2.151 63 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 63 I C 2.900 178.855 176.117 -0.269 0.000 1.080 63 I CA 1.465 62.198 61.300 -0.944 0.000 1.339 63 I CB -0.192 36.943 38.000 -1.441 0.000 1.039 63 I HN 0.202 nan 8.210 nan 0.000 0.409 64 R N 0.316 120.720 120.500 -0.161 0.000 2.083 64 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 64 R C 2.314 178.658 176.300 0.073 0.000 1.137 64 R CA 2.225 58.303 56.100 -0.037 0.000 0.951 64 R CB -0.263 30.015 30.300 -0.037 0.000 0.851 64 R HN 0.384 nan 8.270 nan 0.000 0.434 65 S N -0.104 115.668 115.700 0.120 0.000 2.368 65 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 65 S C 1.572 176.452 174.600 0.467 0.000 1.030 65 S CA 1.320 59.666 58.200 0.242 0.000 0.999 65 S CB -0.526 62.745 63.200 0.119 0.000 0.844 65 S HN 0.462 nan 8.310 nan 0.000 0.459 66 Y N 2.470 122.992 120.300 0.369 0.000 2.200 66 Y HA -0.098 4.452 4.550 -0.000 0.000 0.290 66 Y C 2.666 178.713 175.900 0.244 0.000 1.137 66 Y CA 1.682 60.003 58.100 0.368 0.000 1.163 66 Y CB -0.200 38.521 38.460 0.434 0.000 0.988 66 Y HN 0.046 nan 8.280 nan 0.000 0.518 67 R N 0.536 121.228 120.500 0.321 0.000 2.083 67 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 67 R C 2.001 178.364 176.300 0.104 0.000 1.137 67 R CA 2.310 58.517 56.100 0.178 0.000 0.951 67 R CB -0.321 30.034 30.300 0.092 0.000 0.851 67 R HN 0.474 nan 8.270 nan 0.000 0.434 68 E N 0.353 120.624 120.200 0.118 0.000 2.106 68 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 68 E C 1.960 178.630 176.600 0.117 0.000 0.984 68 E CA 1.052 57.517 56.400 0.107 0.000 0.806 68 E CB -0.133 29.635 29.700 0.113 0.000 0.750 68 E HN 0.219 nan 8.360 nan 0.000 0.458 69 L N 1.085 122.379 121.223 0.119 0.000 2.017 69 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 69 L C 2.225 179.182 176.870 0.146 0.000 1.073 69 L CA 2.146 57.019 54.840 0.054 0.000 0.745 69 L CB -0.691 41.224 42.059 -0.240 0.000 0.894 69 L HN 0.040 nan 8.230 nan 0.000 0.432 70 A N -0.905 122.023 122.820 0.180 0.000 1.933 70 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 70 A C 2.079 179.755 177.584 0.155 0.000 1.175 70 A CA 1.879 54.104 52.037 0.313 0.000 0.628 70 A CB -1.039 18.043 19.000 0.137 0.000 0.814 70 A HN 0.595 nan 8.150 nan 0.000 0.444 71 D N -0.794 119.622 120.400 0.027 0.000 2.097 71 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 71 D C 1.989 178.306 176.300 0.028 0.000 0.989 71 D CA 1.524 55.475 54.000 -0.081 0.000 0.827 71 D CB -0.526 40.248 40.800 -0.043 0.000 0.966 71 D HN 0.390 nan 8.370 nan 0.000 0.456 72 c N -0.385 118.297 118.600 0.137 0.000 2.413 72 c HA -0.158 4.412 4.570 -0.000 0.000 0.276 72 c C 2.775 176.961 174.090 0.160 0.000 1.248 72 c CA 1.870 58.304 56.329 0.175 0.000 1.742 72 c CB -1.388 41.190 42.510 0.114 0.000 2.017 72 c HN 0.361 nan 8.230 nan 0.000 0.481 73 T N -0.373 114.288 114.554 0.178 0.000 2.720 73 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 73 T C 1.498 176.437 174.700 0.398 0.000 1.037 73 T CA 1.753 64.027 62.100 0.290 0.000 1.144 73 T CB -0.439 68.726 68.868 0.496 0.000 0.864 73 T HN 0.842 nan 8.240 nan 0.000 0.444 74 W N 1.202 122.437 121.300 -0.109 0.000 2.379 74 W HA -0.141 4.519 4.660 0.000 0.000 0.307 74 W C 2.041 178.427 176.519 -0.222 0.000 1.200 74 W CA 1.189 58.237 57.345 -0.495 0.000 1.297 74 W CB -0.614 28.305 29.460 -0.901 0.000 1.140 74 W HN 0.398 nan 8.180 nan 0.000 0.507 75 H N 0.178 119.321 119.070 0.121 0.000 2.387 75 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 75 H C 2.100 177.431 175.328 0.005 0.000 1.090 75 H CA 1.960 58.033 56.048 0.042 0.000 1.332 75 H CB -0.739 29.083 29.762 0.101 0.000 1.386 75 H HN 0.166 nan 8.280 nan 0.000 0.516 76 M N 0.508 120.228 119.600 0.199 0.000 2.159 76 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 76 M C 2.442 178.859 176.300 0.196 0.000 1.063 76 M CA 1.317 56.745 55.300 0.213 0.000 1.110 76 M CB -0.391 32.355 32.600 0.243 0.000 1.374 76 M HN 0.241 nan 8.290 nan 0.000 0.411 77 A N -0.345 122.545 122.820 0.117 0.000 1.898 77 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 77 A C 2.158 179.593 177.584 -0.249 0.000 1.181 77 A CA 2.289 54.193 52.037 -0.223 0.000 0.620 77 A CB -1.434 17.472 19.000 -0.156 0.000 0.819 77 A HN 0.547 nan 8.150 nan 0.000 0.442 78 E N -0.485 119.560 120.200 -0.257 0.000 2.058 78 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 78 E C 2.261 178.789 176.600 -0.120 0.000 0.997 78 E CA 2.932 59.201 56.400 -0.219 0.000 0.801 78 E CB -1.367 28.229 29.700 -0.173 0.000 0.746 78 E HN 0.873 nan 8.360 nan 0.000 0.450 79 K N -0.184 120.181 120.400 -0.057 0.000 2.097 79 K HA 0.178 4.498 4.320 -0.000 0.000 0.206 79 K C 2.132 178.701 176.600 -0.051 0.000 1.049 79 K CA 1.606 57.874 56.287 -0.032 0.000 0.933 79 K CB -0.498 32.007 32.500 0.009 0.000 0.717 79 K HN 0.324 nan 8.250 nan 0.000 0.442 80 L N -0.353 120.827 121.223 -0.073 0.000 2.607 80 L HA 0.329 4.669 4.340 -0.000 0.000 0.228 80 L C 1.500 178.275 176.870 -0.158 0.000 1.123 80 L CA 0.937 55.722 54.840 -0.092 0.000 0.890 80 L CB 0.142 42.171 42.059 -0.049 0.000 1.103 80 L HN 0.594 nan 8.230 nan 0.000 0.468 81 G N -0.828 107.861 108.800 -0.186 0.000 2.246 81 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.273 81 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.273 81 G C 0.268 174.968 174.900 -0.334 0.000 1.055 81 G CA 0.260 45.222 45.100 -0.230 0.000 0.851 81 G HN 0.338 nan 8.290 nan 0.000 0.500 82 c N -0.735 117.644 118.600 -0.369 0.000 2.351 82 c HA 0.758 5.328 4.570 -0.000 0.000 0.359 82 c C 1.108 175.002 174.090 -0.328 0.000 1.193 82 c CA -0.967 55.106 56.329 -0.427 0.000 2.270 82 c CB 0.545 42.703 42.510 -0.586 0.000 2.369 82 c HN 0.366 nan 8.230 nan 0.000 0.553 83 F N -0.038 119.811 119.950 -0.168 0.000 2.406 83 F HA 0.316 4.843 4.527 -0.000 0.000 0.327 83 F C 0.113 175.884 175.800 -0.048 0.000 1.153 83 F CA -0.300 57.642 58.000 -0.096 0.000 1.218 83 F CB 0.687 39.648 39.000 -0.065 0.000 1.215 83 F HN 0.594 nan 8.300 nan 0.000 0.570 84 W N 4.535 125.868 121.300 0.054 0.000 2.781 84 W HA 0.450 5.110 4.660 -0.000 0.000 0.333 84 W C -2.340 174.266 176.519 0.146 0.000 1.047 84 W CA -1.607 55.771 57.345 0.054 0.000 1.236 84 W CB 0.814 30.239 29.460 -0.059 0.000 1.394 84 W HN 0.243 nan 8.180 nan 0.000 0.466 85 P HA 0.501 nan 4.420 nan 0.000 0.297 85 P C -1.393 175.734 177.300 -0.288 0.000 1.303 85 P CA -0.294 62.274 63.100 -0.888 0.000 0.753 85 P CB 0.918 32.022 31.700 -0.993 0.000 1.281 86 N N -3.929 114.650 118.700 -0.202 0.000 3.179 86 N HA 0.456 5.196 4.740 -0.000 0.000 0.250 86 N C 0.303 175.812 175.510 -0.002 0.000 1.507 86 N CA -0.474 52.550 53.050 -0.043 0.000 0.883 86 N CB -0.112 38.380 38.487 0.010 0.000 1.435 86 N HN 0.208 nan 8.380 nan 0.000 0.532 87 A N -0.471 122.369 122.820 0.034 0.000 1.940 87 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 87 A C 1.637 179.274 177.584 0.088 0.000 1.176 87 A CA 1.558 53.624 52.037 0.048 0.000 0.631 87 A CB -0.796 18.231 19.000 0.045 0.000 0.814 87 A HN 0.673 nan 8.150 nan 0.000 0.446 88 E N -0.176 120.108 120.200 0.139 0.000 2.072 88 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 88 E C 2.252 178.968 176.600 0.193 0.000 0.982 88 E CA 1.325 57.830 56.400 0.174 0.000 0.803 88 E CB -0.570 29.293 29.700 0.272 0.000 0.755 88 E HN 0.426 nan 8.360 nan 0.000 0.453 89 V N 2.199 122.250 119.914 0.229 0.000 2.407 89 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 89 V C 1.807 178.085 176.094 0.306 0.000 1.055 89 V CA 1.917 64.380 62.300 0.271 0.000 1.049 89 V CB -0.546 31.361 31.823 0.140 0.000 0.662 89 V HN 0.098 nan 8.190 nan 0.000 0.455 90 D N 0.204 120.695 120.400 0.151 0.000 2.097 90 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 90 D C 2.422 178.806 176.300 0.141 0.000 0.989 90 D CA 1.277 55.349 54.000 0.120 0.000 0.827 90 D CB -0.300 40.524 40.800 0.039 0.000 0.966 90 D HN 0.372 nan 8.370 nan 0.000 0.456 91 R N -0.429 120.146 120.500 0.124 0.000 2.081 91 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 91 R C 2.316 178.685 176.300 0.116 0.000 1.131 91 R CA 0.777 56.938 56.100 0.102 0.000 0.960 91 R CB -0.445 29.908 30.300 0.088 0.000 0.856 91 R HN 0.192 nan 8.270 nan 0.000 0.436 92 F N 0.473 120.415 119.950 -0.013 0.000 2.084 92 F HA -0.149 4.378 4.527 -0.000 0.000 0.296 92 F C 1.751 177.470 175.800 -0.136 0.000 1.111 92 F CA 1.415 59.344 58.000 -0.118 0.000 1.224 92 F CB -0.397 38.467 39.000 -0.227 0.000 0.991 92 F HN -0.150 nan 8.300 nan 0.000 0.471 93 F N 0.321 120.276 119.950 0.008 0.000 2.293 93 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 93 F C 2.137 177.982 175.800 0.074 0.000 1.086 93 F CA 1.034 59.034 58.000 -0.000 0.000 1.375 93 F CB -0.483 38.593 39.000 0.127 0.000 1.045 93 F HN -0.035 nan 8.300 nan 0.000 0.516 94 L N -0.894 120.423 121.223 0.155 0.000 2.141 94 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 94 L C 2.636 179.553 176.870 0.079 0.000 1.094 94 L CA 0.924 55.830 54.840 0.109 0.000 0.763 94 L CB -0.840 41.256 42.059 0.061 0.000 0.908 94 L HN 0.122 nan 8.230 nan 0.000 0.437 95 A N -0.413 122.396 122.820 -0.019 0.000 1.929 95 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 95 A C 2.315 179.846 177.584 -0.087 0.000 1.176 95 A CA 1.262 53.257 52.037 -0.069 0.000 0.628 95 A CB -0.597 18.330 19.000 -0.122 0.000 0.816 95 A HN 0.161 nan 8.150 nan 0.000 0.444 96 V N -0.205 119.608 119.914 -0.169 0.000 2.295 96 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 96 V C 2.389 178.568 176.094 0.142 0.000 1.049 96 V CA 2.079 64.330 62.300 -0.082 0.000 1.024 96 V CB -1.086 30.508 31.823 -0.382 0.000 0.648 96 V HN 0.653 nan 8.190 nan 0.000 0.447 97 H N 0.079 119.280 119.070 0.217 0.000 2.357 97 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 97 H C 2.393 177.822 175.328 0.168 0.000 1.082 97 H CA 1.518 57.782 56.048 0.360 0.000 1.342 97 H CB -0.349 29.625 29.762 0.352 0.000 1.389 97 H HN 0.514 nan 8.280 nan 0.000 0.511 98 G N 0.553 109.465 108.800 0.186 0.000 2.448 98 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 98 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 98 G C 1.953 176.845 174.900 -0.013 0.000 1.127 98 G CA 0.793 45.941 45.100 0.080 0.000 0.766 98 G HN 0.265 nan 8.290 nan 0.000 0.552 99 R N -0.934 119.497 120.500 -0.115 0.000 2.087 99 R HA 0.202 4.542 4.340 -0.000 0.000 0.216 99 R C 1.855 177.854 176.300 -0.501 0.000 1.114 99 R CA 0.802 56.705 56.100 -0.329 0.000 1.002 99 R CB -0.487 29.512 30.300 -0.502 0.000 0.903 99 R HN 0.388 nan 8.270 nan 0.000 0.445 100 Y N -1.650 118.381 120.300 -0.448 0.000 2.503 100 Y HA 0.266 4.816 4.550 -0.000 0.000 0.277 100 Y C 0.680 176.198 175.900 -0.637 0.000 1.102 100 Y CA 0.420 57.995 58.100 -0.874 0.000 1.261 100 Y CB 0.443 37.938 38.460 -1.609 0.000 1.096 100 Y HN -0.045 nan 8.280 nan 0.000 0.546 101 F N -1.990 118.055 119.950 0.159 0.000 2.724 101 F HA 0.319 4.846 4.527 -0.000 0.000 0.310 101 F C 2.022 177.907 175.800 0.141 0.000 1.107 101 F CA -0.067 58.020 58.000 0.146 0.000 1.218 101 F CB -0.332 38.697 39.000 0.048 0.000 1.042 101 F HN -0.192 nan 8.300 nan 0.000 0.540 102 R N 0.850 121.486 120.500 0.227 0.000 2.119 102 R HA -0.222 4.118 4.340 -0.000 0.000 0.246 102 R C 1.969 178.359 176.300 0.149 0.000 1.146 102 R CA 2.284 58.483 56.100 0.165 0.000 0.962 102 R CB -1.925 28.434 30.300 0.099 0.000 0.863 102 R HN 0.403 nan 8.270 nan 0.000 0.442 103 S N -1.728 114.066 115.700 0.157 0.000 2.605 103 S HA 0.192 4.662 4.470 -0.000 0.000 0.217 103 S C 0.578 175.262 174.600 0.140 0.000 0.958 103 S CA -0.148 58.129 58.200 0.128 0.000 0.919 103 S CB -0.968 62.301 63.200 0.114 0.000 0.780 103 S HN 0.529 nan 8.310 nan 0.000 0.507 104 c N 3.738 122.446 118.600 0.180 0.000 2.514 104 c HA 0.566 5.136 4.570 -0.000 0.000 0.392 104 c C -1.397 172.747 174.090 0.089 0.000 1.294 104 c CA -1.148 55.275 56.329 0.156 0.000 1.957 104 c CB 0.103 42.736 42.510 0.205 0.000 2.541 104 c HN 0.448 nan 8.230 nan 0.000 0.569 105 P HA 0.382 nan 4.420 nan 0.000 0.277 105 P C 0.831 178.129 177.300 -0.003 0.000 1.276 105 P CA -0.294 62.824 63.100 0.029 0.000 0.788 105 P CB 0.358 32.074 31.700 0.027 0.000 1.114 106 I N -2.170 118.390 120.570 -0.016 0.000 2.594 106 I HA 0.464 4.634 4.170 -0.000 0.000 0.237 106 I C 1.152 177.235 176.117 -0.056 0.000 1.071 106 I CA 1.880 63.153 61.300 -0.046 0.000 1.427 106 I CB -1.517 36.460 38.000 -0.039 0.000 1.218 106 I HN 0.747 nan 8.210 nan 0.000 0.444 107 S N 0.000 115.679 115.700 -0.035 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 107 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 107 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517