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 3n7p_1_E DATA FIRST_RESID 27 DATA SEQUENCE cQEANYGALL RELCLTQFQV DMEAVGETLW CDWGRTIRSY RELADCTWHM DATA SEQUENCE AEKLGcFWPN AEVDRFFLAV HGRYFRSCP 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 27 c HA 0.000 nan 4.570 nan 0.000 0.325 27 c C 0.000 174.019 174.090 -0.119 0.000 1.270 27 c CA 0.000 56.214 56.329 -0.191 0.000 1.963 27 c CB 0.000 42.344 42.510 -0.277 0.000 2.134 28 Q N -0.227 119.511 119.800 -0.103 0.000 2.313 28 Q HA 0.678 5.018 4.340 -0.000 0.000 0.255 28 Q C -0.877 175.119 176.000 -0.006 0.000 0.944 28 Q CA 0.599 56.375 55.803 -0.045 0.000 0.881 28 Q CB 0.774 29.495 28.738 -0.028 0.000 1.375 28 Q HN 1.708 nan 8.270 nan 0.000 0.422 29 E N -0.149 120.062 120.200 0.019 0.000 2.283 29 E HA 0.869 5.219 4.350 -0.000 0.000 0.267 29 E C 1.100 177.743 176.600 0.071 0.000 1.045 29 E CA 0.017 56.460 56.400 0.072 0.000 0.884 29 E CB 1.301 31.034 29.700 0.056 0.000 1.106 29 E HN 2.513 nan 8.360 nan 0.000 0.408 30 A N 0.567 123.439 122.820 0.087 0.000 3.601 30 A HA -0.260 4.060 4.320 -0.000 0.000 0.266 30 A C 1.493 179.099 177.584 0.037 0.000 1.077 30 A CA 2.393 54.460 52.037 0.051 0.000 1.228 30 A CB -2.335 16.686 19.000 0.034 0.000 1.099 30 A HN 1.465 nan 8.150 nan 0.000 0.916 31 N N -1.755 116.978 118.700 0.055 0.000 2.510 31 N HA 0.056 4.796 4.740 -0.000 0.000 0.186 31 N C 1.425 176.968 175.510 0.055 0.000 1.051 31 N CA 1.480 54.554 53.050 0.039 0.000 0.877 31 N CB -0.688 37.819 38.487 0.034 0.000 1.183 31 N HN 0.744 nan 8.380 nan 0.000 0.443 32 Y N 1.529 121.806 120.300 -0.039 0.000 2.242 32 Y HA 0.218 4.768 4.550 -0.000 0.000 0.291 32 Y C 2.345 178.203 175.900 -0.070 0.000 1.137 32 Y CA 1.758 59.825 58.100 -0.054 0.000 1.181 32 Y CB -0.701 37.730 38.460 -0.048 0.000 0.989 32 Y HN 0.094 nan 8.280 nan 0.000 0.527 33 G N 0.124 108.830 108.800 -0.156 0.000 2.418 33 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 33 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 33 G C 1.855 176.645 174.900 -0.184 0.000 1.158 33 G CA 1.081 46.049 45.100 -0.220 0.000 0.771 33 G HN 0.615 nan 8.290 nan 0.000 0.545 34 A N 0.720 123.483 122.820 -0.095 0.000 1.883 34 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 34 A C 2.435 179.959 177.584 -0.101 0.000 1.186 34 A CA 1.407 53.407 52.037 -0.063 0.000 0.624 34 A CB -0.526 18.458 19.000 -0.028 0.000 0.822 34 A HN 0.350 nan 8.150 nan 0.000 0.444 35 L N -0.573 120.570 121.223 -0.133 0.000 2.127 35 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 35 L C 2.520 179.244 176.870 -0.244 0.000 1.089 35 L CA 0.849 55.601 54.840 -0.146 0.000 0.757 35 L CB -0.454 41.545 42.059 -0.099 0.000 0.899 35 L HN 0.405 nan 8.230 nan 0.000 0.434 36 L N -0.861 120.103 121.223 -0.432 0.000 2.027 36 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 36 L C 2.840 179.463 176.870 -0.412 0.000 1.074 36 L CA 1.247 55.688 54.840 -0.666 0.000 0.745 36 L CB -0.508 40.812 42.059 -1.231 0.000 0.898 36 L HN 0.223 nan 8.230 nan 0.000 0.433 37 R N -0.134 120.273 120.500 -0.155 0.000 2.081 37 R HA -0.185 4.154 4.340 -0.000 0.000 0.235 37 R C 2.188 178.503 176.300 0.026 0.000 1.131 37 R CA 1.360 57.502 56.100 0.070 0.000 0.960 37 R CB -0.219 30.128 30.300 0.079 0.000 0.856 37 R HN 0.287 nan 8.270 nan 0.000 0.436 38 E N 0.352 120.535 120.200 -0.029 0.000 2.028 38 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 38 E C 1.685 178.276 176.600 -0.015 0.000 0.984 38 E CA 1.067 57.457 56.400 -0.015 0.000 0.800 38 E CB 0.113 29.797 29.700 -0.025 0.000 0.758 38 E HN 0.060 nan 8.360 nan 0.000 0.448 39 L N -0.974 120.221 121.223 -0.048 0.000 2.221 39 L HA -0.002 4.338 4.340 -0.000 0.000 0.202 39 L C 2.098 178.955 176.870 -0.022 0.000 1.074 39 L CA 0.826 55.644 54.840 -0.036 0.000 0.795 39 L CB -0.298 41.728 42.059 -0.054 0.000 0.960 39 L HN 0.271 nan 8.230 nan 0.000 0.458 40 C N -1.416 117.846 119.300 -0.065 0.000 2.564 40 C HA 0.072 4.532 4.460 -0.000 0.000 0.281 40 C C 2.554 177.595 174.990 0.085 0.000 1.314 40 C CA -0.317 58.683 59.018 -0.029 0.000 1.706 40 C CB -0.777 26.865 27.740 -0.163 0.000 2.109 40 C HN 0.438 nan 8.230 nan 0.000 0.502 41 L N 1.816 123.130 121.223 0.152 0.000 2.042 41 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 41 L C 2.536 179.525 176.870 0.197 0.000 1.076 41 L CA 2.275 57.266 54.840 0.252 0.000 0.749 41 L CB -1.202 41.036 42.059 0.300 0.000 0.893 41 L HN 0.362 nan 8.230 nan 0.000 0.432 42 T N -1.095 113.534 114.554 0.126 0.000 2.624 42 T HA -0.330 4.020 4.350 -0.000 0.000 0.268 42 T C 1.797 176.554 174.700 0.094 0.000 1.041 42 T CA 1.904 64.061 62.100 0.095 0.000 1.159 42 T CB -0.335 68.570 68.868 0.061 0.000 0.863 42 T HN 0.355 nan 8.240 nan 0.000 0.434 43 Q N -0.028 119.830 119.800 0.098 0.000 2.119 43 Q HA 0.008 4.347 4.340 -0.000 0.000 0.201 43 Q C 1.835 177.901 176.000 0.110 0.000 0.972 43 Q CA 1.248 57.104 55.803 0.089 0.000 0.847 43 Q CB -0.585 28.202 28.738 0.081 0.000 0.903 43 Q HN 0.584 nan 8.270 nan 0.000 0.433 44 F N 0.624 120.562 119.950 -0.020 0.000 2.113 44 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 44 F C 1.943 177.660 175.800 -0.137 0.000 1.103 44 F CA 1.665 59.613 58.000 -0.088 0.000 1.248 44 F CB -0.213 38.717 39.000 -0.117 0.000 0.999 44 F HN 0.134 nan 8.300 nan 0.000 0.475 45 Q N -0.253 119.546 119.800 -0.002 0.000 2.112 45 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 45 Q C 2.320 178.294 176.000 -0.043 0.000 0.987 45 Q CA 2.130 57.928 55.803 -0.009 0.000 0.858 45 Q CB -0.667 28.151 28.738 0.134 0.000 0.905 45 Q HN 0.369 nan 8.270 nan 0.000 0.420 46 V N 1.402 121.306 119.914 -0.016 0.000 2.307 46 V HA -0.261 3.858 4.120 -0.000 0.000 0.245 46 V C 2.299 178.370 176.094 -0.038 0.000 1.045 46 V CA 2.312 64.611 62.300 -0.002 0.000 1.024 46 V CB -1.441 30.393 31.823 0.017 0.000 0.651 46 V HN 0.598 nan 8.190 nan 0.000 0.449 47 D N -0.873 119.472 120.400 -0.092 0.000 2.123 47 D HA -0.237 4.403 4.640 -0.000 0.000 0.196 47 D C 1.974 178.170 176.300 -0.173 0.000 0.992 47 D CA 1.889 55.820 54.000 -0.116 0.000 0.833 47 D CB -0.282 40.448 40.800 -0.116 0.000 0.954 47 D HN 0.290 nan 8.370 nan 0.000 0.455 48 M N 0.114 119.497 119.600 -0.362 0.000 2.419 48 M HA 0.089 4.569 4.480 -0.000 0.000 0.264 48 M C 2.646 179.060 176.300 0.191 0.000 1.082 48 M CA 1.460 56.553 55.300 -0.345 0.000 1.119 48 M CB -0.519 31.413 32.600 -1.112 0.000 1.398 48 M HN 0.591 nan 8.290 nan 0.000 0.453 49 E N 0.529 120.812 120.200 0.139 0.000 2.107 49 E HA 0.091 4.441 4.350 -0.000 0.000 0.191 49 E C 2.144 178.824 176.600 0.132 0.000 0.982 49 E CA 1.295 57.814 56.400 0.199 0.000 0.809 49 E CB -0.679 29.094 29.700 0.123 0.000 0.756 49 E HN 0.576 nan 8.360 nan 0.000 0.459 50 A N 0.585 123.452 122.820 0.078 0.000 1.968 50 A HA 0.298 4.618 4.320 -0.000 0.000 0.217 50 A C 2.782 180.408 177.584 0.070 0.000 1.169 50 A CA 2.065 54.133 52.037 0.052 0.000 0.638 50 A CB -0.733 18.281 19.000 0.024 0.000 0.812 50 A HN 1.047 nan 8.150 nan 0.000 0.446 51 V N -1.071 118.912 119.914 0.115 0.000 2.358 51 V HA 0.335 4.455 4.120 -0.000 0.000 0.246 51 V C 1.591 177.772 176.094 0.146 0.000 1.047 51 V CA 1.820 64.210 62.300 0.150 0.000 1.035 51 V CB -1.541 nan 31.823 nan 0.000 0.658 51 V HN 1.725 nan 8.190 nan 0.000 0.452 52 G N -0.408 108.493 108.800 0.167 0.000 3.190 52 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.686 52 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.686 52 G C 0.012 174.650 174.900 -0.437 0.000 1.033 52 G CA 0.128 45.195 45.100 -0.055 0.000 0.797 52 G HN 0.560 nan 8.290 nan 0.000 0.567 53 E N 0.783 120.432 120.200 -0.918 0.000 2.068 53 E HA -0.279 4.071 4.350 -0.000 0.000 0.207 53 E C 2.682 178.799 176.600 -0.805 0.000 1.032 53 E CA 2.370 57.760 56.400 -1.684 0.000 0.839 53 E CB -0.310 28.687 29.700 -1.172 0.000 0.758 53 E HN 0.792 nan 8.360 nan 0.000 0.457 54 T N 0.164 114.470 114.554 -0.413 0.000 2.896 54 T HA -0.158 4.191 4.350 -0.000 0.000 0.270 54 T C 1.673 176.322 174.700 -0.086 0.000 1.104 54 T CA 1.555 63.539 62.100 -0.192 0.000 1.115 54 T CB -0.483 68.310 68.868 -0.126 0.000 0.843 54 T HN 0.232 nan 8.240 nan 0.000 0.523 55 L N -1.759 119.425 121.223 -0.066 0.000 2.906 55 L HA 0.532 4.872 4.340 -0.000 0.000 0.255 55 L C 1.924 178.960 176.870 0.278 0.000 1.166 55 L CA -0.394 54.499 54.840 0.087 0.000 0.977 55 L CB -1.183 40.925 42.059 0.080 0.000 1.313 55 L HN 0.343 nan 8.230 nan 0.000 0.549 56 W N -0.444 120.940 121.300 0.140 0.000 2.421 56 W HA -0.050 4.610 4.660 -0.000 0.000 0.270 56 W C 2.345 179.064 176.519 0.333 0.000 1.233 56 W CA 1.212 58.705 57.345 0.247 0.000 1.226 56 W CB -1.180 28.420 29.460 0.234 0.000 1.121 56 W HN 0.557 nan 8.180 nan 0.000 0.579 57 C N -1.230 118.327 119.300 0.429 0.000 2.468 57 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 57 C C 0.980 176.110 174.990 0.234 0.000 1.400 57 C CA -0.194 59.003 59.018 0.299 0.000 1.770 57 C CB -1.110 26.752 27.740 0.203 0.000 1.905 57 C HN 0.065 nan 8.230 nan 0.000 0.519 58 D N 0.350 120.887 120.400 0.228 0.000 2.359 58 D HA -0.017 4.623 4.640 -0.000 0.000 0.250 58 D C 0.754 177.178 176.300 0.207 0.000 1.264 58 D CA -0.416 53.691 54.000 0.177 0.000 0.911 58 D CB -0.136 40.739 40.800 0.125 0.000 1.056 58 D HN 0.612 nan 8.370 nan 0.000 0.499 59 W N 3.792 125.085 121.300 -0.011 0.000 2.374 59 W HA -0.119 4.541 4.660 -0.000 0.000 0.288 59 W C 1.291 177.795 176.519 -0.026 0.000 1.218 59 W CA 1.033 58.339 57.345 -0.065 0.000 1.245 59 W CB 0.210 29.602 29.460 -0.114 0.000 1.126 59 W HN 0.518 nan 8.180 nan 0.000 0.545 60 G N 0.394 109.135 108.800 -0.098 0.000 2.471 60 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 60 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 60 G C 1.621 176.422 174.900 -0.165 0.000 1.125 60 G CA 1.454 46.445 45.100 -0.182 0.000 0.775 60 G HN 0.349 nan 8.290 nan 0.000 0.548 61 R N 0.210 120.663 120.500 -0.079 0.000 2.156 61 R HA 0.148 4.488 4.340 -0.000 0.000 0.207 61 R C 2.605 178.883 176.300 -0.036 0.000 1.040 61 R CA 1.743 57.825 56.100 -0.029 0.000 1.013 61 R CB -1.261 29.069 30.300 0.049 0.000 0.931 61 R HN 0.492 nan 8.270 nan 0.000 0.465 62 T N -3.136 111.393 114.554 -0.041 0.000 3.067 62 T HA 0.196 4.546 4.350 -0.000 0.000 0.257 62 T C 2.329 176.934 174.700 -0.159 0.000 1.105 62 T CA 1.038 63.154 62.100 0.026 0.000 1.104 62 T CB -0.496 68.538 68.868 0.276 0.000 0.925 62 T HN 0.486 nan 8.240 nan 0.000 0.498 63 I N 2.423 122.600 120.570 -0.656 0.000 2.113 63 I HA -0.080 4.090 4.170 -0.000 0.000 0.242 63 I C 2.834 178.803 176.117 -0.248 0.000 1.064 63 I CA 2.710 63.487 61.300 -0.872 0.000 1.320 63 I CB -1.607 35.679 38.000 -1.190 0.000 1.028 63 I HN 0.533 nan 8.210 nan 0.000 0.406 64 R N 0.594 121.003 120.500 -0.152 0.000 2.083 64 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 64 R C 2.539 178.872 176.300 0.055 0.000 1.137 64 R CA 2.229 58.303 56.100 -0.043 0.000 0.951 64 R CB -0.375 29.897 30.300 -0.046 0.000 0.851 64 R HN 0.677 nan 8.270 nan 0.000 0.434 65 S N -0.345 115.417 115.700 0.103 0.000 2.368 65 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 65 S C 1.606 176.481 174.600 0.460 0.000 1.030 65 S CA 1.261 59.593 58.200 0.221 0.000 0.999 65 S CB -0.565 62.690 63.200 0.092 0.000 0.844 65 S HN 0.443 nan 8.310 nan 0.000 0.459 66 Y N 2.725 123.243 120.300 0.363 0.000 2.163 66 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 66 Y C 2.966 179.014 175.900 0.246 0.000 1.136 66 Y CA 1.839 60.166 58.100 0.379 0.000 1.147 66 Y CB -0.777 37.968 38.460 0.475 0.000 0.987 66 Y HN 0.215 nan 8.280 nan 0.000 0.509 67 R N 0.759 121.417 120.500 0.264 0.000 2.096 67 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 67 R C 2.025 178.352 176.300 0.044 0.000 1.139 67 R CA 2.177 58.349 56.100 0.121 0.000 0.952 67 R CB -1.547 28.785 30.300 0.052 0.000 0.854 67 R HN 0.664 nan 8.270 nan 0.000 0.436 68 E N -0.038 120.203 120.200 0.067 0.000 2.150 68 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 68 E C 2.137 178.777 176.600 0.067 0.000 0.985 68 E CA 1.070 57.501 56.400 0.051 0.000 0.814 68 E CB -0.112 29.628 29.700 0.067 0.000 0.752 68 E HN 0.384 nan 8.360 nan 0.000 0.466 69 L N 0.960 122.230 121.223 0.079 0.000 2.027 69 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 69 L C 2.218 179.169 176.870 0.134 0.000 1.074 69 L CA 1.984 56.842 54.840 0.031 0.000 0.745 69 L CB -0.555 41.354 42.059 -0.250 0.000 0.898 69 L HN 0.021 nan 8.230 nan 0.000 0.433 70 A N -0.977 121.943 122.820 0.167 0.000 1.933 70 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 70 A C 1.996 179.652 177.584 0.120 0.000 1.175 70 A CA 1.868 54.090 52.037 0.309 0.000 0.628 70 A CB -0.905 18.170 19.000 0.126 0.000 0.814 70 A HN 0.521 nan 8.150 nan 0.000 0.444 71 D N -1.174 119.213 120.400 -0.022 0.000 2.144 71 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 71 D C 1.862 178.180 176.300 0.030 0.000 0.984 71 D CA 1.147 55.073 54.000 -0.123 0.000 0.834 71 D CB -0.387 40.327 40.800 -0.143 0.000 0.955 71 D HN 0.423 nan 8.370 nan 0.000 0.465 72 C N 0.283 119.633 119.300 0.083 0.000 2.446 72 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 72 C C 2.937 178.012 174.990 0.142 0.000 1.275 72 C CA 2.022 61.107 59.018 0.112 0.000 1.727 72 C CB -1.264 26.513 27.740 0.062 0.000 2.010 72 C HN 0.541 nan 8.230 nan 0.000 0.486 73 T N -1.780 112.880 114.554 0.177 0.000 2.833 73 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 73 T C 1.896 176.847 174.700 0.419 0.000 1.054 73 T CA 1.556 63.828 62.100 0.286 0.000 1.135 73 T CB -0.666 68.480 68.868 0.465 0.000 0.869 73 T HN 0.812 nan 8.240 nan 0.000 0.466 74 W N 1.795 123.029 121.300 -0.110 0.000 2.379 74 W HA -0.101 4.559 4.660 0.000 0.000 0.307 74 W C 2.097 178.585 176.519 -0.051 0.000 1.200 74 W CA 1.432 58.493 57.345 -0.472 0.000 1.297 74 W CB -0.886 28.094 29.460 -0.799 0.000 1.140 74 W HN 0.506 nan 8.180 nan 0.000 0.507 75 H N -0.389 118.825 119.070 0.240 0.000 2.389 75 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 75 H C 2.369 177.758 175.328 0.101 0.000 1.081 75 H CA 1.488 57.632 56.048 0.160 0.000 1.345 75 H CB 0.058 29.893 29.762 0.122 0.000 1.393 75 H HN -0.069 nan 8.280 nan 0.000 0.520 76 M N 0.325 120.027 119.600 0.170 0.000 2.117 76 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 76 M C 2.714 179.136 176.300 0.202 0.000 1.065 76 M CA 1.205 56.594 55.300 0.149 0.000 1.114 76 M CB -1.075 31.639 32.600 0.191 0.000 1.361 76 M HN 0.384 nan 8.290 nan 0.000 0.408 77 A N -0.099 122.858 122.820 0.228 0.000 1.877 77 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 77 A C 2.121 179.643 177.584 -0.102 0.000 1.186 77 A CA 1.612 53.633 52.037 -0.026 0.000 0.620 77 A CB -0.694 18.376 19.000 0.117 0.000 0.822 77 A HN 0.524 nan 8.150 nan 0.000 0.443 78 E N -0.154 120.012 120.200 -0.057 0.000 2.058 78 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 78 E C 2.084 178.654 176.600 -0.049 0.000 0.997 78 E CA 1.560 57.928 56.400 -0.054 0.000 0.801 78 E CB -0.201 29.534 29.700 0.058 0.000 0.746 78 E HN 0.599 nan 8.360 nan 0.000 0.450 79 K N 0.100 120.469 120.400 -0.052 0.000 2.152 79 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 79 K C 1.774 178.328 176.600 -0.077 0.000 1.048 79 K CA 0.856 57.094 56.287 -0.082 0.000 0.933 79 K CB 0.014 32.430 32.500 -0.139 0.000 0.721 79 K HN 0.010 nan 8.250 nan 0.000 0.447 80 L N -0.789 120.377 121.223 -0.094 0.000 2.607 80 L HA 0.182 4.522 4.340 -0.000 0.000 0.228 80 L C 0.923 177.684 176.870 -0.181 0.000 1.123 80 L CA 0.655 55.420 54.840 -0.125 0.000 0.890 80 L CB 0.396 42.377 42.059 -0.129 0.000 1.103 80 L HN 0.369 nan 8.230 nan 0.000 0.468 81 G N -1.121 107.566 108.800 -0.188 0.000 2.176 81 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 81 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 81 G C 0.320 174.999 174.900 -0.368 0.000 1.024 81 G CA 0.211 45.172 45.100 -0.232 0.000 0.755 81 G HN 0.312 nan 8.290 nan 0.000 0.507 82 c N -0.154 118.218 118.600 -0.380 0.000 2.405 82 c HA 0.726 5.296 4.570 -0.000 0.000 0.365 82 c C 1.133 175.032 174.090 -0.319 0.000 1.233 82 c CA -0.801 55.255 56.329 -0.456 0.000 2.230 82 c CB -0.001 42.151 42.510 -0.597 0.000 2.443 82 c HN 0.349 nan 8.230 nan 0.000 0.556 83 F N 0.853 120.720 119.950 -0.138 0.000 2.406 83 F HA 0.315 4.841 4.527 -0.000 0.000 0.327 83 F C 0.091 175.876 175.800 -0.025 0.000 1.153 83 F CA -0.393 57.553 58.000 -0.090 0.000 1.218 83 F CB 0.678 39.632 39.000 -0.077 0.000 1.215 83 F HN 0.580 nan 8.300 nan 0.000 0.570 84 W N 4.402 125.701 121.300 -0.001 0.000 2.781 84 W HA 0.456 5.116 4.660 -0.000 0.000 0.333 84 W C -2.267 174.255 176.519 0.006 0.000 1.047 84 W CA -1.598 55.721 57.345 -0.043 0.000 1.236 84 W CB 0.756 30.089 29.460 -0.213 0.000 1.394 84 W HN 0.251 nan 8.180 nan 0.000 0.466 85 P HA 0.446 nan 4.420 nan 0.000 0.289 85 P C -1.250 175.863 177.300 -0.312 0.000 1.299 85 P CA -0.317 62.233 63.100 -0.916 0.000 0.766 85 P CB 1.011 32.084 31.700 -1.044 0.000 1.226 86 N N -3.105 115.466 118.700 -0.215 0.000 3.039 86 N HA 0.328 5.068 4.740 -0.000 0.000 0.257 86 N C 0.395 175.900 175.510 -0.009 0.000 1.497 86 N CA -0.509 52.510 53.050 -0.052 0.000 0.861 86 N CB 1.070 39.561 38.487 0.007 0.000 1.479 86 N HN 0.274 nan 8.380 nan 0.000 0.547 87 A N 0.229 123.063 122.820 0.024 0.000 1.940 87 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 87 A C 1.810 179.442 177.584 0.080 0.000 1.176 87 A CA 1.406 53.467 52.037 0.040 0.000 0.631 87 A CB -0.630 18.391 19.000 0.036 0.000 0.814 87 A HN 0.713 nan 8.150 nan 0.000 0.446 88 E N -0.376 119.899 120.200 0.125 0.000 2.106 88 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 88 E C 2.286 178.987 176.600 0.169 0.000 0.984 88 E CA 1.427 57.923 56.400 0.159 0.000 0.806 88 E CB -0.443 29.406 29.700 0.249 0.000 0.750 88 E HN 0.579 nan 8.360 nan 0.000 0.458 89 V N 0.518 120.549 119.914 0.195 0.000 2.453 89 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 89 V C 1.547 177.846 176.094 0.342 0.000 1.048 89 V CA 1.988 64.452 62.300 0.274 0.000 1.049 89 V CB -0.244 31.730 31.823 0.252 0.000 0.672 89 V HN -0.064 nan 8.190 nan 0.000 0.457 90 D N 0.377 120.879 120.400 0.171 0.000 2.104 90 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 90 D C 2.325 178.720 176.300 0.158 0.000 0.994 90 D CA 1.933 56.016 54.000 0.137 0.000 0.830 90 D CB -0.350 40.477 40.800 0.044 0.000 0.959 90 D HN 0.471 nan 8.370 nan 0.000 0.452 91 R N -0.707 119.874 120.500 0.135 0.000 2.083 91 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 91 R C 2.294 178.670 176.300 0.126 0.000 1.137 91 R CA 1.114 57.280 56.100 0.111 0.000 0.951 91 R CB -0.441 29.917 30.300 0.097 0.000 0.851 91 R HN 0.169 nan 8.270 nan 0.000 0.434 92 F N 0.019 119.963 119.950 -0.010 0.000 2.102 92 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 92 F C 1.620 177.347 175.800 -0.121 0.000 1.105 92 F CA 1.528 59.457 58.000 -0.118 0.000 1.239 92 F CB -0.435 38.421 39.000 -0.240 0.000 0.991 92 F HN -0.052 nan 8.300 nan 0.000 0.474 93 F N -0.207 119.760 119.950 0.029 0.000 2.234 93 F HA -0.135 4.391 4.527 -0.000 0.000 0.299 93 F C 2.161 178.010 175.800 0.081 0.000 1.087 93 F CA 1.064 59.075 58.000 0.018 0.000 1.340 93 F CB -0.538 38.545 39.000 0.139 0.000 1.031 93 F HN 0.094 nan 8.300 nan 0.000 0.500 94 L N 0.044 121.365 121.223 0.164 0.000 2.141 94 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 94 L C 2.298 179.222 176.870 0.090 0.000 1.094 94 L CA 1.714 56.621 54.840 0.110 0.000 0.763 94 L CB -0.761 41.337 42.059 0.063 0.000 0.908 94 L HN 0.013 nan 8.230 nan 0.000 0.437 95 A N -0.419 122.399 122.820 -0.003 0.000 1.898 95 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 95 A C 2.338 179.874 177.584 -0.080 0.000 1.181 95 A CA 1.965 53.966 52.037 -0.060 0.000 0.620 95 A CB -1.297 17.635 19.000 -0.113 0.000 0.819 95 A HN 0.498 nan 8.150 nan 0.000 0.442 96 V N -2.144 117.669 119.914 -0.168 0.000 2.358 96 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 96 V C 2.181 178.347 176.094 0.120 0.000 1.047 96 V CA 2.676 64.925 62.300 -0.084 0.000 1.035 96 V CB -1.495 30.093 31.823 -0.392 0.000 0.658 96 V HN 0.594 nan 8.190 nan 0.000 0.452 97 H N 1.584 120.763 119.070 0.181 0.000 2.353 97 H HA 0.102 4.658 4.556 -0.000 0.000 0.300 97 H C 2.458 177.873 175.328 0.145 0.000 1.090 97 H CA 2.128 58.360 56.048 0.306 0.000 1.327 97 H CB -0.900 29.058 29.762 0.327 0.000 1.383 97 H HN 0.559 nan 8.280 nan 0.000 0.508 98 G N -0.070 108.835 108.800 0.176 0.000 2.422 98 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 98 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 98 G C 1.780 176.673 174.900 -0.013 0.000 1.146 98 G CA 0.866 46.013 45.100 0.077 0.000 0.769 98 G HN 0.347 nan 8.290 nan 0.000 0.547 99 R N -1.286 119.149 120.500 -0.110 0.000 2.080 99 R HA 0.097 4.437 4.340 -0.000 0.000 0.222 99 R C 2.065 178.079 176.300 -0.477 0.000 1.107 99 R CA 0.991 56.901 56.100 -0.318 0.000 0.980 99 R CB -0.209 29.806 30.300 -0.474 0.000 0.879 99 R HN 0.450 nan 8.270 nan 0.000 0.439 100 Y N -1.793 118.265 120.300 -0.403 0.000 2.500 100 Y HA 0.200 4.750 4.550 -0.000 0.000 0.284 100 Y C 0.772 176.377 175.900 -0.493 0.000 1.118 100 Y CA 0.262 57.914 58.100 -0.746 0.000 1.241 100 Y CB 0.519 38.054 38.460 -1.542 0.000 1.171 100 Y HN -0.040 nan 8.280 nan 0.000 0.540 101 F N -1.462 118.600 119.950 0.186 0.000 2.698 101 F HA 0.372 4.899 4.527 -0.000 0.000 0.304 101 F C 1.949 177.832 175.800 0.139 0.000 1.108 101 F CA -0.077 58.013 58.000 0.149 0.000 1.263 101 F CB -0.490 38.529 39.000 0.031 0.000 1.013 101 F HN -0.168 nan 8.300 nan 0.000 0.532 102 R N 0.713 121.345 120.500 0.221 0.000 2.105 102 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 102 R C 2.157 178.544 176.300 0.145 0.000 1.135 102 R CA 1.953 58.150 56.100 0.162 0.000 0.967 102 R CB -1.742 28.618 30.300 0.101 0.000 0.861 102 R HN 0.479 nan 8.270 nan 0.000 0.442 103 S N -0.610 115.183 115.700 0.155 0.000 2.527 103 S HA 0.224 4.694 4.470 -0.000 0.000 0.222 103 S C 1.172 175.852 174.600 0.135 0.000 0.985 103 S CA 0.545 58.820 58.200 0.125 0.000 0.921 103 S CB -0.514 62.754 63.200 0.112 0.000 0.772 103 S HN 0.620 nan 8.310 nan 0.000 0.529 104 C N 3.603 123.014 119.300 0.184 0.000 2.644 104 C HA 0.508 4.968 4.460 -0.000 0.000 0.417 104 C C -1.083 173.964 174.990 0.095 0.000 1.304 104 C CA -1.449 57.665 59.018 0.160 0.000 2.035 104 C CB 0.430 28.301 27.740 0.217 0.000 2.673 104 C HN 0.565 nan 8.230 nan 0.000 0.602 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.116 63.100 0.027 0.000 0.800 105 P CB 0.000 31.712 31.700 0.020 0.000 0.726