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 3n7s_1_C DATA FIRST_RESID 26 DATA SEQUENCE AcQEANYGAL LRELcLTQFQ VDMEAVGETL WcDWGRTIRS YRELADcTWH DATA SEQUENCE MAEKLGcFWP NAEVDRFFLA VHGRYFRScP ISGRAVRDPP G 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 0.000 177.488 177.584 -0.160 0.000 1.274 26 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 26 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 27 c N 0.649 119.175 118.600 -0.123 0.000 3.094 27 c HA 0.549 5.119 4.570 -0.000 0.000 0.414 27 c C -0.933 173.117 174.090 -0.066 0.000 0.993 27 c CA -0.269 55.975 56.329 -0.140 0.000 1.217 27 c CB 1.529 43.907 42.510 -0.219 0.000 1.603 27 c HN 0.671 nan 8.230 nan 0.000 0.564 28 Q N 3.380 123.154 119.800 -0.043 0.000 2.465 28 Q HA 0.088 4.428 4.340 -0.000 0.000 0.237 28 Q C 1.277 177.308 176.000 0.051 0.000 1.288 28 Q CA 0.751 56.555 55.803 0.001 0.000 0.888 28 Q CB 0.439 29.179 28.738 0.003 0.000 1.570 28 Q HN 0.948 nan 8.270 nan 0.000 0.532 29 E N 1.445 121.678 120.200 0.054 0.000 2.058 29 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 29 E C 1.394 178.058 176.600 0.107 0.000 0.997 29 E CA 1.364 57.828 56.400 0.106 0.000 0.801 29 E CB 0.210 29.953 29.700 0.072 0.000 0.746 29 E HN 0.681 nan 8.360 nan 0.000 0.450 30 A N 1.424 124.279 122.820 0.058 0.000 1.877 30 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 30 A C 1.860 179.458 177.584 0.025 0.000 1.186 30 A CA 1.679 53.736 52.037 0.034 0.000 0.620 30 A CB -0.527 18.486 19.000 0.022 0.000 0.822 30 A HN 0.161 nan 8.150 nan 0.000 0.443 31 N N -1.457 117.264 118.700 0.036 0.000 2.142 31 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 31 N C 1.531 177.061 175.510 0.033 0.000 1.023 31 N CA 1.579 54.644 53.050 0.026 0.000 0.852 31 N CB -0.613 37.891 38.487 0.028 0.000 0.998 31 N HN 0.629 nan 8.380 nan 0.000 0.424 32 Y N 1.215 121.489 120.300 -0.044 0.000 2.114 32 Y HA -0.090 4.460 4.550 -0.000 0.000 0.284 32 Y C 2.333 178.186 175.900 -0.078 0.000 1.143 32 Y CA 1.910 59.975 58.100 -0.058 0.000 1.135 32 Y CB -0.883 37.548 38.460 -0.048 0.000 0.980 32 Y HN 0.036 nan 8.280 nan 0.000 0.499 33 G N -0.178 108.485 108.800 -0.227 0.000 2.442 33 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 33 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 33 G C 1.828 176.588 174.900 -0.234 0.000 1.141 33 G CA 1.239 46.175 45.100 -0.274 0.000 0.763 33 G HN 0.653 nan 8.290 nan 0.000 0.554 34 A N 0.258 122.996 122.820 -0.138 0.000 1.898 34 A HA 0.106 4.426 4.320 -0.000 0.000 0.216 34 A C 2.328 179.833 177.584 -0.132 0.000 1.181 34 A CA 1.376 53.356 52.037 -0.094 0.000 0.620 34 A CB -0.420 18.552 19.000 -0.047 0.000 0.819 34 A HN 0.299 nan 8.150 nan 0.000 0.442 35 L N -0.100 121.023 121.223 -0.167 0.000 2.083 35 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 35 L C 2.418 179.131 176.870 -0.262 0.000 1.083 35 L CA 1.334 56.075 54.840 -0.165 0.000 0.752 35 L CB -0.844 41.140 42.059 -0.125 0.000 0.899 35 L HN 0.392 nan 8.230 nan 0.000 0.433 36 L N -1.456 119.482 121.223 -0.475 0.000 2.046 36 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 36 L C 2.634 179.226 176.870 -0.463 0.000 1.077 36 L CA 1.181 55.582 54.840 -0.732 0.000 0.747 36 L CB -0.422 40.834 42.059 -1.338 0.000 0.896 36 L HN 0.207 nan 8.230 nan 0.000 0.432 37 R N -0.187 120.184 120.500 -0.217 0.000 2.119 37 R HA -0.095 4.245 4.340 -0.000 0.000 0.222 37 R C 2.159 178.470 176.300 0.017 0.000 1.088 37 R CA 0.967 57.089 56.100 0.036 0.000 0.984 37 R CB 0.021 30.362 30.300 0.069 0.000 0.884 37 R HN 0.413 nan 8.270 nan 0.000 0.447 38 E N -0.328 119.851 120.200 -0.035 0.000 2.086 38 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 38 E C 1.131 177.725 176.600 -0.011 0.000 0.975 38 E CA 0.758 57.149 56.400 -0.016 0.000 0.813 38 E CB 0.278 29.962 29.700 -0.027 0.000 0.768 38 E HN 0.061 nan 8.360 nan 0.000 0.457 39 L N -0.702 120.499 121.223 -0.037 0.000 2.500 39 L HA 0.084 4.424 4.340 -0.000 0.000 0.219 39 L C 1.865 178.732 176.870 -0.005 0.000 1.057 39 L CA 0.711 55.540 54.840 -0.019 0.000 0.854 39 L CB -0.212 41.830 42.059 -0.028 0.000 1.078 39 L HN 0.232 nan 8.230 nan 0.000 0.480 40 c N -1.056 117.520 118.600 -0.040 0.000 2.538 40 c HA 0.071 4.641 4.570 -0.000 0.000 0.281 40 c C 2.569 176.717 174.090 0.097 0.000 1.320 40 c CA -0.219 56.108 56.329 -0.003 0.000 1.714 40 c CB -0.435 42.007 42.510 -0.113 0.000 2.095 40 c HN 0.425 nan 8.230 nan 0.000 0.497 41 L N 1.781 123.093 121.223 0.148 0.000 2.079 41 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 41 L C 2.488 179.474 176.870 0.194 0.000 1.081 41 L CA 2.226 57.208 54.840 0.237 0.000 0.752 41 L CB -1.227 40.997 42.059 0.275 0.000 0.896 41 L HN 0.380 nan 8.230 nan 0.000 0.433 42 T N -1.300 113.330 114.554 0.127 0.000 2.607 42 T HA -0.310 4.040 4.350 -0.000 0.000 0.267 42 T C 1.774 176.530 174.700 0.093 0.000 1.049 42 T CA 1.727 63.884 62.100 0.096 0.000 1.162 42 T CB -0.421 68.485 68.868 0.063 0.000 0.863 42 T HN 0.275 nan 8.240 nan 0.000 0.424 43 Q N 0.200 120.059 119.800 0.098 0.000 2.170 43 Q HA 0.011 4.351 4.340 -0.000 0.000 0.203 43 Q C 1.842 177.895 176.000 0.090 0.000 0.976 43 Q CA 1.185 57.039 55.803 0.084 0.000 0.858 43 Q CB -0.794 27.995 28.738 0.086 0.000 0.907 43 Q HN 0.575 nan 8.270 nan 0.000 0.433 44 F N 0.704 120.638 119.950 -0.025 0.000 2.102 44 F HA -0.180 4.347 4.527 0.000 0.000 0.298 44 F C 1.985 177.692 175.800 -0.155 0.000 1.105 44 F CA 1.786 59.729 58.000 -0.096 0.000 1.239 44 F CB -0.200 38.724 39.000 -0.127 0.000 0.991 44 F HN 0.157 nan 8.300 nan 0.000 0.474 45 Q N -0.393 119.374 119.800 -0.056 0.000 2.096 45 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 45 Q C 2.315 178.272 176.000 -0.072 0.000 0.982 45 Q CA 2.020 57.784 55.803 -0.065 0.000 0.850 45 Q CB -0.528 28.275 28.738 0.108 0.000 0.901 45 Q HN 0.346 nan 8.270 nan 0.000 0.422 46 V N 1.663 121.557 119.914 -0.034 0.000 2.261 46 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 46 V C 1.640 177.705 176.094 -0.050 0.000 1.047 46 V CA 2.087 64.379 62.300 -0.014 0.000 1.015 46 V CB -0.549 31.278 31.823 0.007 0.000 0.642 46 V HN 0.351 nan 8.190 nan 0.000 0.446 47 D N -0.461 119.874 120.400 -0.109 0.000 2.144 47 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 47 D C 2.153 178.362 176.300 -0.151 0.000 0.984 47 D CA 1.183 55.112 54.000 -0.118 0.000 0.834 47 D CB -0.223 40.502 40.800 -0.125 0.000 0.955 47 D HN 0.263 nan 8.370 nan 0.000 0.465 48 M N 0.427 119.829 119.600 -0.330 0.000 2.254 48 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 48 M C 1.902 178.354 176.300 0.253 0.000 1.066 48 M CA 0.992 56.151 55.300 -0.236 0.000 1.123 48 M CB -0.710 31.353 32.600 -0.894 0.000 1.388 48 M HN 0.050 nan 8.290 nan 0.000 0.425 49 E N 0.358 120.654 120.200 0.160 0.000 2.150 49 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 49 E C 2.062 178.732 176.600 0.117 0.000 0.985 49 E CA 1.214 57.732 56.400 0.196 0.000 0.814 49 E CB -0.070 29.704 29.700 0.123 0.000 0.752 49 E HN 0.490 nan 8.360 nan 0.000 0.466 50 A N 0.583 123.446 122.820 0.072 0.000 1.968 50 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 50 A C 2.401 180.020 177.584 0.059 0.000 1.169 50 A CA 0.803 52.867 52.037 0.046 0.000 0.638 50 A CB -0.349 18.665 19.000 0.022 0.000 0.812 50 A HN 0.114 nan 8.150 nan 0.000 0.446 51 V N -0.631 119.346 119.914 0.106 0.000 2.358 51 V HA 0.198 4.318 4.120 -0.000 0.000 0.246 51 V C 1.412 177.558 176.094 0.087 0.000 1.047 51 V CA 1.249 63.626 62.300 0.129 0.000 1.035 51 V CB -1.558 30.395 31.823 0.216 0.000 0.658 51 V HN 1.282 nan 8.190 nan 0.000 0.452 52 G N 0.895 109.739 108.800 0.074 0.000 3.039 52 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 52 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 52 G C 0.258 174.772 174.900 -0.643 0.000 1.066 52 G CA 0.216 45.213 45.100 -0.173 0.000 0.774 52 G HN 0.579 nan 8.290 nan 0.000 0.591 53 E N 0.767 120.258 120.200 -1.182 0.000 2.233 53 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 53 E C 2.279 178.384 176.600 -0.824 0.000 1.004 53 E CA 3.040 58.278 56.400 -1.938 0.000 0.819 53 E CB -0.429 28.208 29.700 -1.772 0.000 0.738 53 E HN 1.421 nan 8.360 nan 0.000 0.478 54 T N -1.916 112.374 114.554 -0.440 0.000 2.962 54 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 54 T C 1.288 175.942 174.700 -0.076 0.000 1.088 54 T CA 0.892 62.876 62.100 -0.193 0.000 1.127 54 T CB -0.082 68.708 68.868 -0.130 0.000 0.883 54 T HN 0.141 nan 8.240 nan 0.000 0.493 55 L N -0.772 120.415 121.223 -0.060 0.000 2.728 55 L HA 0.438 4.778 4.340 -0.000 0.000 0.238 55 L C 1.182 178.230 176.870 0.297 0.000 1.143 55 L CA -0.753 54.147 54.840 0.099 0.000 0.937 55 L CB -0.789 41.321 42.059 0.084 0.000 1.225 55 L HN 0.290 nan 8.230 nan 0.000 0.507 56 W N -0.835 120.545 121.300 0.133 0.000 2.421 56 W HA -0.112 4.548 4.660 0.000 0.000 0.270 56 W C 2.005 178.727 176.519 0.339 0.000 1.233 56 W CA 0.216 57.695 57.345 0.223 0.000 1.226 56 W CB -1.068 28.496 29.460 0.173 0.000 1.121 56 W HN 0.175 nan 8.180 nan 0.000 0.579 57 c N -0.301 118.566 118.600 0.446 0.000 2.613 57 c HA 0.036 4.606 4.570 -0.000 0.000 0.273 57 c C 0.606 174.851 174.090 0.259 0.000 1.304 57 c CA -0.241 56.289 56.329 0.335 0.000 1.702 57 c CB -1.353 41.302 42.510 0.241 0.000 1.792 57 c HN 0.009 nan 8.230 nan 0.000 0.588 58 D N -0.212 120.348 120.400 0.267 0.000 2.443 58 D HA 0.036 4.676 4.640 -0.000 0.000 0.221 58 D C 0.773 177.225 176.300 0.253 0.000 1.097 58 D CA -0.624 53.503 54.000 0.212 0.000 0.865 58 D CB 0.014 40.904 40.800 0.150 0.000 1.034 58 D HN 0.545 nan 8.370 nan 0.000 0.511 59 W N 3.844 125.155 121.300 0.019 0.000 2.374 59 W HA -0.121 4.539 4.660 -0.000 0.000 0.288 59 W C 1.234 177.750 176.519 -0.005 0.000 1.218 59 W CA 1.122 58.445 57.345 -0.037 0.000 1.245 59 W CB 0.211 29.611 29.460 -0.098 0.000 1.126 59 W HN 0.544 nan 8.180 nan 0.000 0.545 60 G N 0.743 109.518 108.800 -0.041 0.000 2.448 60 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 60 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 60 G C 1.627 176.450 174.900 -0.128 0.000 1.127 60 G CA 0.542 45.558 45.100 -0.140 0.000 0.766 60 G HN 0.250 nan 8.290 nan 0.000 0.552 61 R N -0.330 120.148 120.500 -0.037 0.000 2.140 61 R HA 0.035 4.375 4.340 -0.000 0.000 0.213 61 R C 2.757 179.053 176.300 -0.006 0.000 1.059 61 R CA 1.453 57.553 56.100 0.001 0.000 1.000 61 R CB -0.135 30.210 30.300 0.075 0.000 0.910 61 R HN 0.477 nan 8.270 nan 0.000 0.455 62 T N -1.493 113.062 114.554 0.001 0.000 3.037 62 T HA 0.101 4.451 4.350 -0.000 0.000 0.251 62 T C 1.840 176.479 174.700 -0.101 0.000 1.079 62 T CA -0.073 62.069 62.100 0.071 0.000 1.067 62 T CB 0.001 69.078 68.868 0.347 0.000 0.948 62 T HN 0.107 nan 8.240 nan 0.000 0.496 63 I N 1.263 121.467 120.570 -0.611 0.000 2.151 63 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 63 I C 2.895 178.860 176.117 -0.253 0.000 1.080 63 I CA 1.531 62.271 61.300 -0.933 0.000 1.339 63 I CB -0.200 36.928 38.000 -1.454 0.000 1.039 63 I HN 0.205 nan 8.210 nan 0.000 0.409 64 R N 0.290 120.699 120.500 -0.150 0.000 2.083 64 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 64 R C 2.299 178.649 176.300 0.084 0.000 1.137 64 R CA 2.227 58.311 56.100 -0.027 0.000 0.951 64 R CB -0.269 30.013 30.300 -0.029 0.000 0.851 64 R HN 0.372 nan 8.270 nan 0.000 0.434 65 S N -0.148 115.629 115.700 0.129 0.000 2.382 65 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 65 S C 1.528 176.412 174.600 0.475 0.000 1.027 65 S CA 1.266 59.616 58.200 0.250 0.000 0.991 65 S CB -0.478 62.797 63.200 0.124 0.000 0.823 65 S HN 0.463 nan 8.310 nan 0.000 0.469 66 Y N 2.486 123.015 120.300 0.383 0.000 2.163 66 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 66 Y C 2.631 178.690 175.900 0.264 0.000 1.136 66 Y CA 1.720 60.051 58.100 0.385 0.000 1.147 66 Y CB -0.208 38.521 38.460 0.448 0.000 0.987 66 Y HN 0.048 nan 8.280 nan 0.000 0.509 67 R N 0.559 121.264 120.500 0.343 0.000 2.080 67 R HA -0.227 4.113 4.340 -0.000 0.000 0.236 67 R C 2.006 178.385 176.300 0.133 0.000 1.137 67 R CA 2.371 58.594 56.100 0.206 0.000 0.943 67 R CB -0.352 30.019 30.300 0.119 0.000 0.846 67 R HN 0.478 nan 8.270 nan 0.000 0.431 68 E N 0.325 120.608 120.200 0.138 0.000 2.150 68 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 68 E C 1.956 178.638 176.600 0.136 0.000 0.985 68 E CA 1.002 57.477 56.400 0.125 0.000 0.814 68 E CB -0.124 29.650 29.700 0.124 0.000 0.752 68 E HN 0.227 nan 8.360 nan 0.000 0.466 69 L N 1.091 122.397 121.223 0.138 0.000 2.017 69 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 69 L C 2.227 179.203 176.870 0.176 0.000 1.073 69 L CA 2.134 57.023 54.840 0.083 0.000 0.745 69 L CB -0.701 41.248 42.059 -0.184 0.000 0.894 69 L HN 0.035 nan 8.230 nan 0.000 0.432 70 A N -1.056 121.890 122.820 0.209 0.000 1.902 70 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 70 A C 2.180 179.874 177.584 0.183 0.000 1.181 70 A CA 1.864 54.102 52.037 0.335 0.000 0.623 70 A CB -1.007 18.087 19.000 0.156 0.000 0.818 70 A HN 0.632 nan 8.150 nan 0.000 0.443 71 D N -0.511 119.934 120.400 0.075 0.000 2.106 71 D HA -0.206 4.434 4.640 -0.000 0.000 0.191 71 D C 2.100 178.465 176.300 0.108 0.000 0.997 71 D CA 1.833 55.840 54.000 0.012 0.000 0.834 71 D CB -0.209 40.629 40.800 0.064 0.000 0.956 71 D HN 0.455 nan 8.370 nan 0.000 0.448 72 c N 0.463 119.168 118.600 0.176 0.000 2.413 72 c HA -0.154 4.416 4.570 -0.000 0.000 0.276 72 c C 2.927 177.116 174.090 0.166 0.000 1.248 72 c CA 1.761 58.206 56.329 0.194 0.000 1.742 72 c CB -1.275 41.308 42.510 0.122 0.000 2.017 72 c HN 0.348 nan 8.230 nan 0.000 0.481 73 T N -1.145 113.514 114.554 0.176 0.000 2.720 73 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 73 T C 1.273 176.174 174.700 0.336 0.000 1.037 73 T CA 2.047 64.309 62.100 0.269 0.000 1.144 73 T CB -0.424 68.734 68.868 0.482 0.000 0.864 73 T HN 0.853 nan 8.240 nan 0.000 0.444 74 W N 0.930 122.140 121.300 -0.149 0.000 2.409 74 W HA -0.073 4.587 4.660 0.000 0.000 0.299 74 W C 2.275 178.643 176.519 -0.252 0.000 1.203 74 W CA 1.016 58.031 57.345 -0.551 0.000 1.298 74 W CB -0.345 28.498 29.460 -1.028 0.000 1.127 74 W HN 0.345 nan 8.180 nan 0.000 0.528 75 H N -0.576 118.504 119.070 0.017 0.000 2.353 75 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 75 H C 2.200 177.453 175.328 -0.125 0.000 1.090 75 H CA 1.879 57.879 56.048 -0.082 0.000 1.327 75 H CB -0.639 29.162 29.762 0.065 0.000 1.383 75 H HN 0.120 nan 8.280 nan 0.000 0.508 76 M N 0.131 119.801 119.600 0.116 0.000 2.159 76 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 76 M C 2.564 178.938 176.300 0.122 0.000 1.063 76 M CA 1.065 56.454 55.300 0.147 0.000 1.110 76 M CB -1.086 31.630 32.600 0.194 0.000 1.374 76 M HN 0.218 nan 8.290 nan 0.000 0.411 77 A N -0.110 122.724 122.820 0.024 0.000 1.898 77 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 77 A C 2.101 179.475 177.584 -0.350 0.000 1.181 77 A CA 1.344 53.200 52.037 -0.301 0.000 0.620 77 A CB -0.491 18.375 19.000 -0.224 0.000 0.819 77 A HN 0.425 nan 8.150 nan 0.000 0.442 78 E N 0.405 120.327 120.200 -0.464 0.000 2.058 78 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 78 E C 1.962 178.429 176.600 -0.222 0.000 0.997 78 E CA 1.583 57.731 56.400 -0.419 0.000 0.801 78 E CB -0.340 29.035 29.700 -0.541 0.000 0.746 78 E HN 0.679 nan 8.360 nan 0.000 0.450 79 K N 0.139 120.451 120.400 -0.146 0.000 2.147 79 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 79 K C 1.840 178.389 176.600 -0.085 0.000 1.049 79 K CA 0.771 57.007 56.287 -0.084 0.000 0.936 79 K CB -0.023 32.454 32.500 -0.038 0.000 0.722 79 K HN -0.009 nan 8.250 nan 0.000 0.446 80 L N -0.446 120.714 121.223 -0.105 0.000 2.607 80 L HA 0.195 4.535 4.340 -0.000 0.000 0.228 80 L C 0.799 177.567 176.870 -0.169 0.000 1.123 80 L CA 0.466 55.242 54.840 -0.107 0.000 0.890 80 L CB 0.320 42.345 42.059 -0.056 0.000 1.103 80 L HN 0.360 nan 8.230 nan 0.000 0.468 81 G N -0.821 107.857 108.800 -0.203 0.000 2.221 81 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 81 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 81 G C 0.282 174.978 174.900 -0.340 0.000 1.041 81 G CA 0.251 45.209 45.100 -0.238 0.000 0.807 81 G HN 0.333 nan 8.290 nan 0.000 0.502 82 c N -0.688 117.687 118.600 -0.375 0.000 2.382 82 c HA 0.750 5.320 4.570 -0.000 0.000 0.363 82 c C 1.101 175.004 174.090 -0.312 0.000 1.213 82 c CA -0.958 55.111 56.329 -0.434 0.000 2.363 82 c CB 0.469 42.627 42.510 -0.587 0.000 2.397 82 c HN 0.360 nan 8.230 nan 0.000 0.573 83 F N 0.020 119.897 119.950 -0.122 0.000 2.406 83 F HA 0.319 4.846 4.527 -0.000 0.000 0.327 83 F C 0.114 175.935 175.800 0.034 0.000 1.153 83 F CA -0.278 57.707 58.000 -0.026 0.000 1.218 83 F CB 0.679 39.667 39.000 -0.021 0.000 1.215 83 F HN 0.600 nan 8.300 nan 0.000 0.570 84 W N 4.865 126.275 121.300 0.184 0.000 2.839 84 W HA 0.458 5.118 4.660 -0.000 0.000 0.334 84 W C -2.321 174.308 176.519 0.183 0.000 1.064 84 W CA -1.621 55.825 57.345 0.169 0.000 1.236 84 W CB 0.802 30.392 29.460 0.216 0.000 1.405 84 W HN 0.261 nan 8.180 nan 0.000 0.478 85 P HA 0.497 nan 4.420 nan 0.000 0.297 85 P C -1.387 175.742 177.300 -0.285 0.000 1.303 85 P CA -0.254 62.292 63.100 -0.923 0.000 0.753 85 P CB 0.836 31.924 31.700 -1.020 0.000 1.281 86 N N -4.145 114.438 118.700 -0.195 0.000 3.179 86 N HA 0.441 5.181 4.740 -0.000 0.000 0.250 86 N C 0.261 175.774 175.510 0.006 0.000 1.507 86 N CA -0.441 52.589 53.050 -0.034 0.000 0.883 86 N CB -0.123 38.379 38.487 0.025 0.000 1.435 86 N HN 0.216 nan 8.380 nan 0.000 0.532 87 A N -0.473 122.371 122.820 0.041 0.000 1.940 87 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 87 A C 1.615 179.255 177.584 0.094 0.000 1.176 87 A CA 1.585 53.654 52.037 0.053 0.000 0.631 87 A CB -0.784 18.245 19.000 0.050 0.000 0.814 87 A HN 0.670 nan 8.150 nan 0.000 0.446 88 E N -0.422 119.866 120.200 0.146 0.000 2.072 88 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 88 E C 2.336 179.056 176.600 0.200 0.000 0.982 88 E CA 1.389 57.897 56.400 0.179 0.000 0.803 88 E CB -0.874 28.993 29.700 0.278 0.000 0.755 88 E HN 0.561 nan 8.360 nan 0.000 0.453 89 V N 1.374 121.434 119.914 0.243 0.000 2.407 89 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 89 V C 1.508 177.795 176.094 0.323 0.000 1.055 89 V CA 2.263 64.736 62.300 0.289 0.000 1.049 89 V CB -0.312 31.656 31.823 0.241 0.000 0.662 89 V HN -0.018 nan 8.190 nan 0.000 0.455 90 D N 0.346 120.844 120.400 0.163 0.000 2.097 90 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 90 D C 2.291 178.679 176.300 0.148 0.000 0.989 90 D CA 2.087 56.164 54.000 0.128 0.000 0.827 90 D CB -0.422 40.404 40.800 0.044 0.000 0.966 90 D HN 0.562 nan 8.370 nan 0.000 0.456 91 R N -0.397 120.181 120.500 0.130 0.000 2.081 91 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 91 R C 2.302 178.675 176.300 0.122 0.000 1.131 91 R CA 0.937 57.100 56.100 0.106 0.000 0.960 91 R CB -0.435 29.920 30.300 0.092 0.000 0.856 91 R HN 0.153 nan 8.270 nan 0.000 0.436 92 F N 0.234 120.180 119.950 -0.007 0.000 2.084 92 F HA -0.110 4.417 4.527 0.000 0.000 0.296 92 F C 1.555 177.275 175.800 -0.133 0.000 1.111 92 F CA 1.496 59.429 58.000 -0.112 0.000 1.224 92 F CB -0.461 38.411 39.000 -0.214 0.000 0.991 92 F HN -0.053 nan 8.300 nan 0.000 0.471 93 F N 0.335 120.298 119.950 0.023 0.000 2.293 93 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 93 F C 2.125 177.969 175.800 0.073 0.000 1.086 93 F CA 1.032 59.036 58.000 0.008 0.000 1.375 93 F CB -0.483 38.596 39.000 0.130 0.000 1.045 93 F HN -0.033 nan 8.300 nan 0.000 0.516 94 L N -0.904 120.410 121.223 0.152 0.000 2.141 94 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 94 L C 2.636 179.553 176.870 0.077 0.000 1.094 94 L CA 0.933 55.836 54.840 0.106 0.000 0.763 94 L CB -0.834 41.261 42.059 0.060 0.000 0.908 94 L HN 0.121 nan 8.230 nan 0.000 0.437 95 A N -0.410 122.399 122.820 -0.018 0.000 1.929 95 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 95 A C 2.315 179.847 177.584 -0.085 0.000 1.176 95 A CA 1.258 53.255 52.037 -0.068 0.000 0.628 95 A CB -0.610 18.319 19.000 -0.119 0.000 0.816 95 A HN 0.158 nan 8.150 nan 0.000 0.444 96 V N -0.154 119.660 119.914 -0.166 0.000 2.295 96 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 96 V C 2.388 178.576 176.094 0.157 0.000 1.049 96 V CA 2.107 64.364 62.300 -0.072 0.000 1.024 96 V CB -1.105 30.498 31.823 -0.367 0.000 0.648 96 V HN 0.655 nan 8.190 nan 0.000 0.447 97 H N 0.057 119.260 119.070 0.220 0.000 2.357 97 H HA -0.096 4.460 4.556 -0.000 0.000 0.301 97 H C 2.393 177.824 175.328 0.171 0.000 1.082 97 H CA 1.499 57.765 56.048 0.364 0.000 1.342 97 H CB -0.338 29.637 29.762 0.355 0.000 1.389 97 H HN 0.516 nan 8.280 nan 0.000 0.511 98 G N 0.557 109.470 108.800 0.188 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 1.951 176.843 174.900 -0.013 0.000 1.127 98 G CA 0.766 45.914 45.100 0.080 0.000 0.766 98 G HN 0.260 nan 8.290 nan 0.000 0.552 99 R N -0.894 119.536 120.500 -0.117 0.000 2.087 99 R HA 0.196 4.536 4.340 -0.000 0.000 0.216 99 R C 1.852 177.839 176.300 -0.522 0.000 1.114 99 R CA 0.842 56.739 56.100 -0.339 0.000 1.002 99 R CB -0.482 29.512 30.300 -0.511 0.000 0.903 99 R HN 0.398 nan 8.270 nan 0.000 0.445 100 Y N -1.749 118.278 120.300 -0.454 0.000 2.503 100 Y HA 0.270 4.820 4.550 -0.000 0.000 0.277 100 Y C 0.677 176.188 175.900 -0.648 0.000 1.102 100 Y CA 0.361 57.923 58.100 -0.897 0.000 1.261 100 Y CB 0.455 37.941 38.460 -1.623 0.000 1.096 100 Y HN -0.051 nan 8.280 nan 0.000 0.546 101 F N -1.550 118.492 119.950 0.154 0.000 2.724 101 F HA 0.316 4.843 4.527 -0.000 0.000 0.310 101 F C 1.862 177.746 175.800 0.140 0.000 1.107 101 F CA -0.444 57.642 58.000 0.143 0.000 1.218 101 F CB 0.100 39.125 39.000 0.043 0.000 1.042 101 F HN -0.246 nan 8.300 nan 0.000 0.540 102 R N 0.533 121.171 120.500 0.230 0.000 2.134 102 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 102 R C 1.092 177.483 176.300 0.152 0.000 1.143 102 R CA 1.920 58.121 56.100 0.168 0.000 0.957 102 R CB -0.297 30.065 30.300 0.103 0.000 0.867 102 R HN 0.082 nan 8.270 nan 0.000 0.441 103 S N -0.633 115.160 115.700 0.156 0.000 2.561 103 S HA 0.194 4.664 4.470 -0.000 0.000 0.245 103 S C -0.462 174.221 174.600 0.138 0.000 1.001 103 S CA -0.732 57.542 58.200 0.124 0.000 1.002 103 S CB 0.285 63.544 63.200 0.097 0.000 0.805 103 S HN 0.292 nan 8.310 nan 0.000 0.458 104 c N 2.904 121.610 118.600 0.176 0.000 2.382 104 c HA 0.520 5.090 4.570 -0.000 0.000 0.363 104 c C -1.720 172.424 174.090 0.090 0.000 1.213 104 c CA -1.520 54.905 56.329 0.160 0.000 2.363 104 c CB 0.109 42.754 42.510 0.226 0.000 2.397 104 c HN 0.345 nan 8.230 nan 0.000 0.573 105 P HA 0.230 nan 4.420 nan 0.000 0.271 105 P C 0.794 178.081 177.300 -0.022 0.000 1.233 105 P CA 0.008 63.117 63.100 0.015 0.000 0.789 105 P CB 0.234 31.937 31.700 0.005 0.000 0.951 106 I N -0.251 120.298 120.570 -0.036 0.000 2.235 106 I HA -0.138 4.032 4.170 -0.000 0.000 0.241 106 I C 1.748 177.788 176.117 -0.127 0.000 1.085 106 I CA 2.301 63.559 61.300 -0.070 0.000 1.378 106 I CB -1.351 36.618 38.000 -0.052 0.000 1.076 106 I HN 0.426 nan 8.210 nan 0.000 0.415 107 S N -0.714 114.927 115.700 -0.100 0.000 2.589 107 S HA 0.448 4.918 4.470 -0.000 0.000 0.235 107 S C 1.550 176.104 174.600 -0.076 0.000 1.051 107 S CA 0.382 58.514 58.200 -0.114 0.000 0.978 107 S CB 0.275 63.422 63.200 -0.088 0.000 0.929 107 S HN 2.005 nan 8.310 nan 0.000 0.523 108 G N 2.841 111.614 108.800 -0.045 0.000 2.369 108 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.286 108 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.286 108 G C 0.190 175.087 174.900 -0.006 0.000 0.938 108 G CA 0.337 45.427 45.100 -0.017 0.000 1.271 108 G HN 0.885 nan 8.290 nan 0.000 0.488 109 R N -0.391 120.104 120.500 -0.008 0.000 2.446 109 R HA 0.657 4.997 4.340 -0.000 0.000 0.314 109 R C 0.754 177.059 176.300 0.008 0.000 1.003 109 R CA 0.994 57.094 56.100 -0.001 0.000 1.018 109 R CB 0.481 30.779 30.300 -0.004 0.000 0.945 109 R HN 2.208 nan 8.270 nan 0.000 0.419 110 A N 3.042 125.870 122.820 0.015 0.000 3.415 110 A HA 0.509 4.829 4.320 -0.000 0.000 0.244 110 A C 0.336 177.932 177.584 0.020 0.000 0.988 110 A CA 0.058 52.106 52.037 0.019 0.000 0.991 110 A CB 0.518 nan 19.000 nan 0.000 1.240 110 A HN 0.622 nan 8.150 nan 0.000 0.541 111 V N 0.501 120.424 119.914 0.016 0.000 3.444 111 V HA 0.416 4.536 4.120 -0.000 0.000 0.210 111 V C 0.698 176.799 176.094 0.012 0.000 1.217 111 V CA 1.198 63.507 62.300 0.015 0.000 1.302 111 V CB 0.394 32.226 31.823 0.015 0.000 1.341 111 V HN 0.784 nan 8.190 nan 0.000 0.522 112 R N -0.175 120.331 120.500 0.009 0.000 2.795 112 R HA 0.408 4.748 4.340 -0.000 0.000 0.268 112 R C -1.634 174.670 176.300 0.006 0.000 1.041 112 R CA -0.874 55.231 56.100 0.008 0.000 0.927 112 R CB 0.382 30.686 30.300 0.007 0.000 1.235 112 R HN 0.110 nan 8.270 nan 0.000 0.463 113 D N 2.375 122.778 120.400 0.005 0.000 2.488 113 D HA 0.128 4.768 4.640 -0.000 0.000 0.238 113 D C -1.903 174.399 176.300 0.003 0.000 1.138 113 D CA -0.513 53.490 54.000 0.004 0.000 0.873 113 D CB 0.318 41.120 40.800 0.003 0.000 1.183 113 D HN 0.166 nan 8.370 nan 0.000 0.458 114 P HA 0.071 nan 4.420 nan 0.000 0.265 114 P C -2.234 175.067 177.300 0.002 0.000 1.187 114 P CA -0.718 62.383 63.100 0.002 0.000 0.766 114 P CB -0.367 31.334 31.700 0.000 0.000 0.820 115 P HA 0.108 nan 4.420 nan 0.000 0.263 115 P C -0.838 176.462 177.300 0.000 0.000 1.175 115 P CA 0.541 63.642 63.100 0.001 0.000 0.761 115 P CB 0.747 32.448 31.700 0.001 0.000 0.794 116 G N 0.000 108.800 108.800 0.000 0.000 5.446 116 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 116 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 116 G CA 0.000 45.100 45.100 0.001 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925