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_D DATA FIRST_RESID 27 DATA SEQUENCE cQEANYGALL RELcLTQFQV DMEAVGETLW cDWGRTIRSY RELADcTWHM DATA SEQUENCE AEKLGcFWPN AEVDRFFLAV HGRYFRScPI SGRA 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 0.000 174.040 174.090 -0.083 0.000 1.270 27 c CA 0.000 56.237 56.329 -0.154 0.000 1.963 27 c CB 0.000 42.379 42.510 -0.219 0.000 2.134 28 Q N 1.000 120.768 119.800 -0.052 0.000 2.490 28 Q HA 0.393 4.733 4.340 -0.000 0.000 0.226 28 Q C 1.224 177.246 176.000 0.036 0.000 1.132 28 Q CA 1.098 56.896 55.803 -0.008 0.000 0.928 28 Q CB 1.072 29.809 28.738 -0.001 0.000 1.299 28 Q HN 1.052 nan 8.270 nan 0.000 0.528 29 E N 2.597 122.821 120.200 0.039 0.000 2.058 29 E HA -0.205 4.144 4.350 -0.000 0.000 0.194 29 E C 1.678 178.340 176.600 0.104 0.000 0.997 29 E CA 1.696 58.151 56.400 0.092 0.000 0.801 29 E CB -0.471 29.266 29.700 0.061 0.000 0.746 29 E HN 0.716 nan 8.360 nan 0.000 0.450 30 A N 1.218 124.071 122.820 0.055 0.000 1.902 30 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 30 A C 2.204 179.803 177.584 0.026 0.000 1.181 30 A CA 1.917 53.974 52.037 0.034 0.000 0.623 30 A CB -0.428 18.585 19.000 0.021 0.000 0.818 30 A HN 0.479 nan 8.150 nan 0.000 0.443 31 N N -1.434 117.288 118.700 0.037 0.000 2.120 31 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 31 N C 1.528 177.062 175.510 0.040 0.000 1.024 31 N CA 1.590 54.657 53.050 0.029 0.000 0.852 31 N CB -0.616 37.889 38.487 0.030 0.000 1.003 31 N HN 0.634 nan 8.380 nan 0.000 0.424 32 Y N 1.181 121.453 120.300 -0.048 0.000 2.114 32 Y HA -0.081 4.469 4.550 -0.000 0.000 0.284 32 Y C 2.324 178.170 175.900 -0.090 0.000 1.143 32 Y CA 1.897 59.959 58.100 -0.063 0.000 1.135 32 Y CB -0.861 37.567 38.460 -0.053 0.000 0.980 32 Y HN 0.034 nan 8.280 nan 0.000 0.499 33 G N -0.232 108.446 108.800 -0.205 0.000 2.442 33 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.219 33 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.219 33 G C 1.822 176.582 174.900 -0.232 0.000 1.141 33 G CA 1.126 46.064 45.100 -0.270 0.000 0.763 33 G HN 0.642 nan 8.290 nan 0.000 0.554 34 A N 0.496 123.237 122.820 -0.133 0.000 1.898 34 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 34 A C 2.430 179.935 177.584 -0.131 0.000 1.181 34 A CA 1.172 53.153 52.037 -0.092 0.000 0.620 34 A CB -0.393 18.581 19.000 -0.045 0.000 0.819 34 A HN 0.348 nan 8.150 nan 0.000 0.442 35 L N -0.396 120.729 121.223 -0.163 0.000 2.083 35 L HA -0.175 4.164 4.340 -0.000 0.000 0.209 35 L C 2.536 179.242 176.870 -0.274 0.000 1.083 35 L CA 0.908 55.648 54.840 -0.165 0.000 0.752 35 L CB -0.503 41.489 42.059 -0.113 0.000 0.899 35 L HN 0.394 nan 8.230 nan 0.000 0.433 36 L N -0.676 120.238 121.223 -0.515 0.000 2.042 36 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 36 L C 2.771 179.321 176.870 -0.534 0.000 1.076 36 L CA 1.488 55.838 54.840 -0.817 0.000 0.749 36 L CB -0.533 40.605 42.059 -1.535 0.000 0.893 36 L HN 0.242 nan 8.230 nan 0.000 0.432 37 R N -0.126 120.214 120.500 -0.266 0.000 2.090 37 R HA -0.115 4.224 4.340 -0.000 0.000 0.228 37 R C 2.218 178.525 176.300 0.012 0.000 1.110 37 R CA 1.167 57.278 56.100 0.019 0.000 0.973 37 R CB -0.031 30.303 30.300 0.057 0.000 0.869 37 R HN 0.421 nan 8.270 nan 0.000 0.440 38 E N -0.012 120.165 120.200 -0.038 0.000 2.112 38 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 38 E C 1.736 178.331 176.600 -0.008 0.000 0.979 38 E CA 0.860 57.251 56.400 -0.014 0.000 0.814 38 E CB 0.198 29.884 29.700 -0.024 0.000 0.762 38 E HN 0.220 nan 8.360 nan 0.000 0.460 39 L N -0.601 120.600 121.223 -0.036 0.000 2.453 39 L HA 0.051 4.391 4.340 -0.000 0.000 0.190 39 L C 2.037 178.906 176.870 -0.002 0.000 1.093 39 L CA 0.339 55.169 54.840 -0.017 0.000 0.834 39 L CB 0.040 42.083 42.059 -0.027 0.000 1.090 39 L HN 0.184 nan 8.230 nan 0.000 0.489 40 c N -0.038 118.532 118.600 -0.051 0.000 2.453 40 c HA -0.099 4.471 4.570 -0.000 0.000 0.277 40 c C 2.545 176.688 174.090 0.089 0.000 1.262 40 c CA 0.521 56.840 56.329 -0.016 0.000 1.718 40 c CB -0.882 41.546 42.510 -0.136 0.000 2.031 40 c HN 0.580 nan 8.230 nan 0.000 0.480 41 L N 1.223 122.530 121.223 0.141 0.000 2.046 41 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 41 L C 2.527 179.515 176.870 0.196 0.000 1.077 41 L CA 2.143 57.129 54.840 0.244 0.000 0.747 41 L CB -1.236 40.999 42.059 0.293 0.000 0.896 41 L HN 0.319 nan 8.230 nan 0.000 0.432 42 T N -0.985 113.644 114.554 0.125 0.000 2.635 42 T HA -0.292 4.058 4.350 -0.000 0.000 0.267 42 T C 1.788 176.544 174.700 0.093 0.000 1.040 42 T CA 1.820 63.977 62.100 0.095 0.000 1.156 42 T CB -0.278 68.627 68.868 0.062 0.000 0.863 42 T HN 0.332 nan 8.240 nan 0.000 0.430 43 Q N 0.124 119.982 119.800 0.097 0.000 2.170 43 Q HA -0.011 4.329 4.340 -0.000 0.000 0.203 43 Q C 1.820 177.886 176.000 0.110 0.000 0.976 43 Q CA 1.306 57.163 55.803 0.090 0.000 0.858 43 Q CB -0.706 28.084 28.738 0.087 0.000 0.907 43 Q HN 0.569 nan 8.270 nan 0.000 0.433 44 F N 0.636 120.567 119.950 -0.030 0.000 2.146 44 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 44 F C 1.928 177.634 175.800 -0.157 0.000 1.096 44 F CA 1.619 59.555 58.000 -0.107 0.000 1.275 44 F CB -0.160 38.749 39.000 -0.152 0.000 1.008 44 F HN 0.157 nan 8.300 nan 0.000 0.480 45 Q N -0.373 119.399 119.800 -0.047 0.000 2.096 45 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 45 Q C 2.314 178.280 176.000 -0.056 0.000 0.982 45 Q CA 2.032 57.806 55.803 -0.049 0.000 0.850 45 Q CB -0.542 28.266 28.738 0.117 0.000 0.901 45 Q HN 0.340 nan 8.270 nan 0.000 0.422 46 V N 1.701 121.601 119.914 -0.022 0.000 2.261 46 V HA -0.273 3.846 4.120 -0.000 0.000 0.246 46 V C 1.649 177.718 176.094 -0.042 0.000 1.047 46 V CA 2.105 64.401 62.300 -0.007 0.000 1.015 46 V CB -0.568 31.264 31.823 0.014 0.000 0.642 46 V HN 0.353 nan 8.190 nan 0.000 0.446 47 D N -0.481 119.863 120.400 -0.094 0.000 2.144 47 D HA -0.152 4.487 4.640 -0.000 0.000 0.199 47 D C 2.173 178.382 176.300 -0.151 0.000 0.984 47 D CA 1.217 55.154 54.000 -0.105 0.000 0.834 47 D CB -0.223 40.520 40.800 -0.097 0.000 0.955 47 D HN 0.265 nan 8.370 nan 0.000 0.465 48 M N 0.655 120.052 119.600 -0.338 0.000 2.156 48 M HA -0.093 4.386 4.480 -0.000 0.000 0.264 48 M C 2.079 178.510 176.300 0.219 0.000 1.067 48 M CA 0.957 56.098 55.300 -0.266 0.000 1.131 48 M CB -0.870 31.183 32.600 -0.912 0.000 1.368 48 M HN 0.190 nan 8.290 nan 0.000 0.416 49 E N 0.221 120.515 120.200 0.156 0.000 2.338 49 E HA -0.063 4.286 4.350 -0.000 0.000 0.197 49 E C 1.655 178.321 176.600 0.112 0.000 1.007 49 E CA 1.119 57.642 56.400 0.203 0.000 0.849 49 E CB -0.055 29.740 29.700 0.158 0.000 0.774 49 E HN 0.377 nan 8.360 nan 0.000 0.506 50 A N 1.487 124.350 122.820 0.072 0.000 2.021 50 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 50 A C 2.321 179.941 177.584 0.060 0.000 1.163 50 A CA 0.800 52.864 52.037 0.046 0.000 0.676 50 A CB -0.304 18.710 19.000 0.023 0.000 0.818 50 A HN 0.265 nan 8.150 nan 0.000 0.453 51 V N -0.711 119.265 119.914 0.103 0.000 2.453 51 V HA 0.379 4.499 4.120 -0.000 0.000 0.247 51 V C 1.030 177.190 176.094 0.109 0.000 1.048 51 V CA 1.668 64.043 62.300 0.126 0.000 1.049 51 V CB -0.911 31.010 31.823 0.164 0.000 0.672 51 V HN 1.771 nan 8.190 nan 0.000 0.457 52 G N 0.126 108.992 108.800 0.111 0.000 3.055 52 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.686 52 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.686 52 G C -0.018 174.606 174.900 -0.461 0.000 1.087 52 G CA 0.268 45.310 45.100 -0.096 0.000 0.779 52 G HN 0.647 nan 8.290 nan 0.000 0.599 53 E N 0.463 120.112 120.200 -0.917 0.000 2.187 53 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 53 E C 2.657 178.736 176.600 -0.869 0.000 1.004 53 E CA 2.718 58.065 56.400 -1.755 0.000 0.813 53 E CB -0.037 28.896 29.700 -1.278 0.000 0.736 53 E HN 1.022 nan 8.360 nan 0.000 0.468 54 T N -1.667 112.635 114.554 -0.419 0.000 2.962 54 T HA -0.083 4.267 4.350 -0.000 0.000 0.270 54 T C 1.571 176.235 174.700 -0.060 0.000 1.088 54 T CA 0.808 62.798 62.100 -0.183 0.000 1.127 54 T CB -0.048 68.748 68.868 -0.121 0.000 0.883 54 T HN 0.181 nan 8.240 nan 0.000 0.493 55 L N -1.191 120.017 121.223 -0.026 0.000 2.728 55 L HA 0.336 4.676 4.340 -0.000 0.000 0.238 55 L C 1.533 178.597 176.870 0.323 0.000 1.143 55 L CA -0.542 54.373 54.840 0.126 0.000 0.937 55 L CB -0.045 42.080 42.059 0.111 0.000 1.225 55 L HN 0.219 nan 8.230 nan 0.000 0.507 56 W N -0.400 120.980 121.300 0.134 0.000 2.387 56 W HA -0.135 4.525 4.660 -0.000 0.000 0.272 56 W C 1.956 178.678 176.519 0.339 0.000 1.224 56 W CA 0.146 57.626 57.345 0.226 0.000 1.210 56 W CB -0.867 28.697 29.460 0.174 0.000 1.125 56 W HN 0.202 nan 8.180 nan 0.000 0.572 57 c N -0.408 118.459 118.600 0.445 0.000 2.673 57 c HA 0.056 4.626 4.570 -0.000 0.000 0.274 57 c C 0.546 174.786 174.090 0.251 0.000 1.276 57 c CA -0.299 56.228 56.329 0.330 0.000 1.701 57 c CB -1.300 41.353 42.510 0.240 0.000 1.836 57 c HN 0.003 nan 8.230 nan 0.000 0.596 58 D N -0.311 120.247 120.400 0.263 0.000 2.412 58 D HA 0.043 4.683 4.640 -0.000 0.000 0.224 58 D C 0.774 177.232 176.300 0.263 0.000 1.093 58 D CA -0.617 53.511 54.000 0.214 0.000 0.850 58 D CB 0.078 40.970 40.800 0.154 0.000 1.046 58 D HN 0.529 nan 8.370 nan 0.000 0.507 59 W N 3.720 125.029 121.300 0.015 0.000 2.350 59 W HA -0.136 4.524 4.660 -0.001 0.000 0.289 59 W C 1.329 177.848 176.519 -0.001 0.000 1.215 59 W CA 1.114 58.439 57.345 -0.034 0.000 1.236 59 W CB 0.229 29.638 29.460 -0.085 0.000 1.130 59 W HN 0.570 nan 8.180 nan 0.000 0.541 60 G N 0.425 109.229 108.800 0.007 0.000 2.470 60 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.220 60 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.220 60 G C 1.510 176.349 174.900 -0.102 0.000 1.121 60 G CA 0.415 45.451 45.100 -0.106 0.000 0.766 60 G HN 0.047 nan 8.290 nan 0.000 0.553 61 R N -0.157 120.331 120.500 -0.020 0.000 2.175 61 R HA 0.070 4.409 4.340 -0.000 0.000 0.202 61 R C 2.653 178.962 176.300 0.015 0.000 1.018 61 R CA 1.445 57.556 56.100 0.019 0.000 1.029 61 R CB -0.782 29.576 30.300 0.095 0.000 0.959 61 R HN 0.489 nan 8.270 nan 0.000 0.480 62 T N -2.207 112.358 114.554 0.019 0.000 3.014 62 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 62 T C 1.904 176.546 174.700 -0.097 0.000 1.060 62 T CA -0.091 62.059 62.100 0.084 0.000 1.040 62 T CB -0.028 69.048 68.868 0.348 0.000 0.971 62 T HN 0.068 nan 8.240 nan 0.000 0.497 63 I N 1.959 122.173 120.570 -0.593 0.000 2.194 63 I HA -0.229 3.941 4.170 -0.000 0.000 0.246 63 I C 3.190 179.140 176.117 -0.278 0.000 1.093 63 I CA 1.943 62.677 61.300 -0.944 0.000 1.355 63 I CB -0.380 36.756 38.000 -1.440 0.000 1.046 63 I HN 0.397 nan 8.210 nan 0.000 0.413 64 R N 0.301 120.705 120.500 -0.160 0.000 2.080 64 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 64 R C 2.156 178.495 176.300 0.065 0.000 1.137 64 R CA 2.239 58.315 56.100 -0.041 0.000 0.943 64 R CB -1.959 28.320 30.300 -0.036 0.000 0.846 64 R HN 0.596 nan 8.270 nan 0.000 0.431 65 S N -0.603 115.167 115.700 0.117 0.000 2.368 65 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 65 S C 1.942 176.811 174.600 0.449 0.000 1.030 65 S CA 1.285 59.630 58.200 0.241 0.000 0.999 65 S CB -0.550 62.727 63.200 0.129 0.000 0.844 65 S HN 0.663 nan 8.310 nan 0.000 0.459 66 Y N 3.301 123.810 120.300 0.349 0.000 2.163 66 Y HA -0.156 4.393 4.550 -0.001 0.000 0.288 66 Y C 2.702 178.738 175.900 0.227 0.000 1.136 66 Y CA 1.845 60.152 58.100 0.344 0.000 1.147 66 Y CB -0.177 38.523 38.460 0.401 0.000 0.987 66 Y HN 0.101 nan 8.280 nan 0.000 0.509 67 R N 0.901 121.574 120.500 0.288 0.000 2.115 67 R HA -0.133 4.206 4.340 -0.000 0.000 0.230 67 R C 1.433 177.787 176.300 0.089 0.000 1.111 67 R CA 1.903 58.102 56.100 0.165 0.000 0.976 67 R CB -0.654 29.712 30.300 0.110 0.000 0.870 67 R HN 0.480 nan 8.270 nan 0.000 0.445 68 E N 1.188 121.452 120.200 0.107 0.000 2.107 68 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 68 E C 2.168 178.835 176.600 0.111 0.000 0.982 68 E CA 0.843 57.304 56.400 0.102 0.000 0.809 68 E CB -0.359 29.407 29.700 0.110 0.000 0.756 68 E HN 0.238 nan 8.360 nan 0.000 0.459 69 L N 1.656 122.943 121.223 0.105 0.000 2.017 69 L HA -0.104 4.235 4.340 -0.000 0.000 0.208 69 L C 2.362 179.317 176.870 0.143 0.000 1.073 69 L CA 2.157 57.023 54.840 0.044 0.000 0.745 69 L CB -0.754 41.155 42.059 -0.251 0.000 0.894 69 L HN 0.044 nan 8.230 nan 0.000 0.432 70 A N -0.964 121.959 122.820 0.171 0.000 1.933 70 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 70 A C 2.124 179.809 177.584 0.168 0.000 1.175 70 A CA 1.863 54.081 52.037 0.301 0.000 0.628 70 A CB -0.970 18.100 19.000 0.116 0.000 0.814 70 A HN 0.570 nan 8.150 nan 0.000 0.444 71 D N -0.839 119.586 120.400 0.041 0.000 2.144 71 D HA -0.139 4.500 4.640 -0.000 0.000 0.199 71 D C 1.994 178.319 176.300 0.042 0.000 0.984 71 D CA 1.245 55.208 54.000 -0.062 0.000 0.834 71 D CB -0.496 40.292 40.800 -0.020 0.000 0.955 71 D HN 0.391 nan 8.370 nan 0.000 0.465 72 c N -0.387 118.303 118.600 0.151 0.000 2.429 72 c HA -0.110 4.459 4.570 -0.000 0.000 0.277 72 c C 2.766 176.955 174.090 0.164 0.000 1.262 72 c CA 1.675 58.113 56.329 0.181 0.000 1.733 72 c CB -1.213 41.366 42.510 0.115 0.000 2.010 72 c HN 0.306 nan 8.230 nan 0.000 0.483 73 T N -0.308 114.360 114.554 0.190 0.000 2.788 73 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 73 T C 1.506 176.455 174.700 0.415 0.000 1.044 73 T CA 1.687 63.971 62.100 0.307 0.000 1.139 73 T CB -0.405 68.766 68.868 0.506 0.000 0.867 73 T HN 0.829 nan 8.240 nan 0.000 0.454 74 W N 1.315 122.559 121.300 -0.094 0.000 2.408 74 W HA -0.129 4.530 4.660 -0.001 0.000 0.311 74 W C 2.030 178.406 176.519 -0.238 0.000 1.190 74 W CA 1.192 58.245 57.345 -0.486 0.000 1.321 74 W CB -0.621 28.308 29.460 -0.885 0.000 1.143 74 W HN 0.396 nan 8.180 nan 0.000 0.501 75 H N 0.087 119.249 119.070 0.153 0.000 2.423 75 H HA -0.164 4.392 4.556 -0.001 0.000 0.297 75 H C 2.038 177.383 175.328 0.030 0.000 1.075 75 H CA 1.865 57.956 56.048 0.071 0.000 1.342 75 H CB -0.728 29.103 29.762 0.114 0.000 1.395 75 H HN 0.181 nan 8.280 nan 0.000 0.530 76 M N 0.789 120.511 119.600 0.203 0.000 2.175 76 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 76 M C 2.416 178.837 176.300 0.201 0.000 1.063 76 M CA 1.352 56.781 55.300 0.214 0.000 1.119 76 M CB -0.375 32.367 32.600 0.236 0.000 1.377 76 M HN 0.208 nan 8.290 nan 0.000 0.415 77 A N -0.483 122.412 122.820 0.126 0.000 1.902 77 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 77 A C 2.005 179.449 177.584 -0.233 0.000 1.181 77 A CA 1.905 53.814 52.037 -0.212 0.000 0.623 77 A CB -0.813 18.083 19.000 -0.173 0.000 0.818 77 A HN 0.636 nan 8.150 nan 0.000 0.443 78 E N 0.048 120.114 120.200 -0.224 0.000 2.058 78 E HA -0.205 4.144 4.350 -0.000 0.000 0.194 78 E C 2.016 178.560 176.600 -0.094 0.000 0.997 78 E CA 1.406 57.698 56.400 -0.179 0.000 0.801 78 E CB -0.193 29.442 29.700 -0.109 0.000 0.746 78 E HN 0.520 nan 8.360 nan 0.000 0.450 79 K N 0.230 120.609 120.400 -0.035 0.000 2.097 79 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 79 K C 1.755 178.332 176.600 -0.037 0.000 1.049 79 K CA 0.869 57.147 56.287 -0.016 0.000 0.933 79 K CB -0.025 32.488 32.500 0.021 0.000 0.717 79 K HN 0.073 nan 8.250 nan 0.000 0.442 80 L N -0.420 120.769 121.223 -0.057 0.000 2.607 80 L HA 0.152 4.491 4.340 -0.000 0.000 0.228 80 L C 0.881 177.665 176.870 -0.145 0.000 1.123 80 L CA 0.525 55.319 54.840 -0.077 0.000 0.890 80 L CB 0.243 42.281 42.059 -0.034 0.000 1.103 80 L HN 0.356 nan 8.230 nan 0.000 0.468 81 G N -0.873 107.823 108.800 -0.174 0.000 2.221 81 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.265 81 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.265 81 G C 0.284 174.987 174.900 -0.328 0.000 1.041 81 G CA 0.229 45.198 45.100 -0.219 0.000 0.807 81 G HN 0.328 nan 8.290 nan 0.000 0.502 82 c N -0.657 117.723 118.600 -0.367 0.000 2.362 82 c HA 0.749 5.318 4.570 -0.000 0.000 0.363 82 c C 1.148 175.027 174.090 -0.352 0.000 1.220 82 c CA -0.960 55.105 56.329 -0.441 0.000 2.379 82 c CB 0.427 42.586 42.510 -0.585 0.000 2.351 82 c HN 0.358 nan 8.230 nan 0.000 0.582 83 F N -0.066 119.773 119.950 -0.184 0.000 2.406 83 F HA 0.313 4.840 4.527 -0.001 0.000 0.327 83 F C 0.130 175.876 175.800 -0.090 0.000 1.153 83 F CA -0.280 57.648 58.000 -0.119 0.000 1.218 83 F CB 0.667 39.618 39.000 -0.082 0.000 1.215 83 F HN 0.597 nan 8.300 nan 0.000 0.570 84 W N 4.890 126.191 121.300 0.002 0.000 2.781 84 W HA 0.433 5.093 4.660 -0.001 0.000 0.333 84 W C -2.275 174.303 176.519 0.098 0.000 1.047 84 W CA -1.539 55.797 57.345 -0.015 0.000 1.236 84 W CB 0.845 30.189 29.460 -0.193 0.000 1.394 84 W HN 0.266 nan 8.180 nan 0.000 0.466 85 P HA 0.519 nan 4.420 nan 0.000 0.318 85 P C -1.398 175.708 177.300 -0.325 0.000 1.309 85 P CA -0.197 62.338 63.100 -0.941 0.000 0.736 85 P CB 0.906 31.941 31.700 -1.107 0.000 1.440 86 N N -4.509 114.045 118.700 -0.243 0.000 3.261 86 N HA 0.398 5.138 4.740 -0.000 0.000 0.248 86 N C 0.244 175.740 175.510 -0.023 0.000 1.498 86 N CA -0.364 52.644 53.050 -0.070 0.000 0.884 86 N CB -0.194 38.281 38.487 -0.019 0.000 1.428 86 N HN 0.233 nan 8.380 nan 0.000 0.517 87 A N -0.503 122.329 122.820 0.019 0.000 1.978 87 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 87 A C 1.568 179.199 177.584 0.077 0.000 1.170 87 A CA 1.524 53.583 52.037 0.038 0.000 0.636 87 A CB -0.764 18.259 19.000 0.037 0.000 0.810 87 A HN 0.661 nan 8.150 nan 0.000 0.448 88 E N -0.367 119.907 120.200 0.125 0.000 2.106 88 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 88 E C 2.299 179.004 176.600 0.174 0.000 0.984 88 E CA 1.430 57.925 56.400 0.158 0.000 0.806 88 E CB -0.782 29.069 29.700 0.251 0.000 0.750 88 E HN 0.585 nan 8.360 nan 0.000 0.458 89 V N 0.743 120.777 119.914 0.200 0.000 2.515 89 V HA -0.188 3.931 4.120 -0.000 0.000 0.250 89 V C 1.637 177.917 176.094 0.310 0.000 1.058 89 V CA 2.047 64.505 62.300 0.263 0.000 1.064 89 V CB -0.207 31.738 31.823 0.202 0.000 0.675 89 V HN -0.059 nan 8.190 nan 0.000 0.461 90 D N 0.421 120.911 120.400 0.150 0.000 2.084 90 D HA -0.167 4.472 4.640 -0.000 0.000 0.194 90 D C 2.317 178.702 176.300 0.142 0.000 0.990 90 D CA 1.976 56.049 54.000 0.121 0.000 0.826 90 D CB -0.344 40.481 40.800 0.042 0.000 0.971 90 D HN 0.526 nan 8.370 nan 0.000 0.453 91 R N -0.536 120.038 120.500 0.123 0.000 2.091 91 R HA -0.169 4.170 4.340 -0.000 0.000 0.238 91 R C 2.333 178.705 176.300 0.120 0.000 1.136 91 R CA 1.053 57.215 56.100 0.104 0.000 0.959 91 R CB -0.481 29.872 30.300 0.089 0.000 0.856 91 R HN 0.166 nan 8.270 nan 0.000 0.437 92 F N 0.264 120.209 119.950 -0.009 0.000 2.113 92 F HA -0.112 4.414 4.527 -0.001 0.000 0.297 92 F C 1.579 177.311 175.800 -0.114 0.000 1.103 92 F CA 1.470 59.405 58.000 -0.109 0.000 1.248 92 F CB -0.479 38.388 39.000 -0.221 0.000 0.999 92 F HN -0.050 nan 8.300 nan 0.000 0.475 93 F N 0.185 120.113 119.950 -0.037 0.000 2.293 93 F HA -0.125 4.401 4.527 -0.000 0.000 0.300 93 F C 2.118 177.953 175.800 0.059 0.000 1.086 93 F CA 0.918 58.897 58.000 -0.035 0.000 1.375 93 F CB -0.454 38.613 39.000 0.112 0.000 1.045 93 F HN -0.034 nan 8.300 nan 0.000 0.516 94 L N -0.857 120.456 121.223 0.150 0.000 2.141 94 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 94 L C 2.651 179.570 176.870 0.082 0.000 1.094 94 L CA 0.987 55.893 54.840 0.109 0.000 0.763 94 L CB -0.791 41.306 42.059 0.064 0.000 0.908 94 L HN 0.117 nan 8.230 nan 0.000 0.437 95 A N -0.503 122.307 122.820 -0.016 0.000 1.929 95 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 95 A C 2.312 179.849 177.584 -0.079 0.000 1.176 95 A CA 1.358 53.359 52.037 -0.060 0.000 0.628 95 A CB -0.653 18.284 19.000 -0.106 0.000 0.816 95 A HN 0.163 nan 8.150 nan 0.000 0.444 96 V N -0.163 119.645 119.914 -0.177 0.000 2.295 96 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 96 V C 2.397 178.580 176.094 0.148 0.000 1.049 96 V CA 2.114 64.359 62.300 -0.092 0.000 1.024 96 V CB -1.102 30.486 31.823 -0.392 0.000 0.648 96 V HN 0.655 nan 8.190 nan 0.000 0.447 97 H N 0.076 119.283 119.070 0.228 0.000 2.387 97 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 97 H C 2.389 177.830 175.328 0.189 0.000 1.090 97 H CA 1.533 57.806 56.048 0.375 0.000 1.332 97 H CB -0.354 29.617 29.762 0.348 0.000 1.386 97 H HN 0.516 nan 8.280 nan 0.000 0.516 98 G N 0.518 109.436 108.800 0.198 0.000 2.470 98 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 98 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 98 G C 1.951 176.851 174.900 0.000 0.000 1.121 98 G CA 0.769 45.923 45.100 0.090 0.000 0.766 98 G HN 0.273 nan 8.290 nan 0.000 0.553 99 R N -1.085 119.361 120.500 -0.090 0.000 2.123 99 R HA 0.216 4.556 4.340 -0.000 0.000 0.209 99 R C 1.788 177.798 176.300 -0.484 0.000 1.078 99 R CA 0.737 56.659 56.100 -0.298 0.000 1.028 99 R CB -0.417 29.620 30.300 -0.437 0.000 0.939 99 R HN 0.376 nan 8.270 nan 0.000 0.463 100 Y N -1.659 118.394 120.300 -0.410 0.000 2.503 100 Y HA 0.278 4.828 4.550 -0.001 0.000 0.277 100 Y C 0.678 176.224 175.900 -0.589 0.000 1.102 100 Y CA 0.391 57.998 58.100 -0.821 0.000 1.261 100 Y CB 0.456 37.964 38.460 -1.587 0.000 1.096 100 Y HN -0.052 nan 8.280 nan 0.000 0.546 101 F N -1.502 118.543 119.950 0.158 0.000 2.683 101 F HA 0.315 4.842 4.527 -0.000 0.000 0.306 101 F C 1.868 177.752 175.800 0.141 0.000 1.102 101 F CA -0.376 57.711 58.000 0.146 0.000 1.244 101 F CB 0.119 39.154 39.000 0.058 0.000 1.029 101 F HN -0.240 nan 8.300 nan 0.000 0.545 102 R N 0.368 121.010 120.500 0.237 0.000 2.117 102 R HA -0.145 4.194 4.340 -0.000 0.000 0.243 102 R C 1.367 177.757 176.300 0.150 0.000 1.143 102 R CA 1.726 57.928 56.100 0.170 0.000 0.968 102 R CB -0.149 30.213 30.300 0.104 0.000 0.863 102 R HN 0.098 nan 8.270 nan 0.000 0.444 103 S N -0.858 114.939 115.700 0.163 0.000 2.577 103 S HA 0.135 4.605 4.470 -0.000 0.000 0.219 103 S C 0.056 174.740 174.600 0.140 0.000 0.962 103 S CA -0.522 57.756 58.200 0.130 0.000 0.921 103 S CB 0.321 63.589 63.200 0.114 0.000 0.789 103 S HN 0.298 nan 8.310 nan 0.000 0.497 104 c N 3.003 121.712 118.600 0.181 0.000 2.443 104 c HA 0.503 5.072 4.570 -0.000 0.000 0.369 104 c C -1.755 172.389 174.090 0.089 0.000 1.241 104 c CA -1.570 54.855 56.329 0.160 0.000 2.413 104 c CB -0.030 42.618 42.510 0.230 0.000 2.451 104 c HN 0.307 nan 8.230 nan 0.000 0.595 105 P HA 0.224 nan 4.420 nan 0.000 0.271 105 P C 0.698 177.978 177.300 -0.033 0.000 1.244 105 P CA -0.109 62.996 63.100 0.008 0.000 0.793 105 P CB 0.398 32.097 31.700 -0.003 0.000 0.984 106 I N -0.929 119.611 120.570 -0.051 0.000 2.252 106 I HA -0.147 4.022 4.170 -0.000 0.000 0.245 106 I C 1.611 177.626 176.117 -0.170 0.000 1.102 106 I CA 1.105 62.350 61.300 -0.093 0.000 1.385 106 I CB -0.776 37.179 38.000 -0.075 0.000 1.064 106 I HN 0.428 nan 8.210 nan 0.000 0.414 107 S N 0.824 116.437 115.700 -0.145 0.000 2.601 107 S HA 0.496 4.966 4.470 -0.000 0.000 0.271 107 S C 0.710 175.173 174.600 -0.228 0.000 1.305 107 S CA -0.183 57.904 58.200 -0.188 0.000 1.022 107 S CB 0.235 63.368 63.200 -0.112 0.000 0.940 107 S HN 0.300 nan 8.310 nan 0.000 0.525 108 G N 1.146 109.750 108.800 -0.328 0.000 2.428 108 G HA2 0.405 4.365 3.960 -0.000 0.000 0.293 108 G HA3 0.405 4.365 3.960 -0.000 0.000 0.293 108 G C 0.226 175.147 174.900 0.034 0.000 1.059 108 G CA -0.402 44.518 45.100 -0.301 0.000 1.194 108 G HN 0.779 nan 8.290 nan 0.000 0.435 109 R N 2.303 122.854 120.500 0.086 0.000 2.413 109 R HA 0.475 4.815 4.340 -0.000 0.000 0.333 109 R C 0.243 176.638 176.300 0.158 0.000 1.074 109 R CA 0.508 56.672 56.100 0.107 0.000 0.982 109 R CB -0.169 30.188 30.300 0.095 0.000 0.981 109 R HN 0.603 nan 8.270 nan 0.000 0.452 110 A N 0.000 122.899 122.820 0.132 0.000 2.254 110 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 110 A CA 0.000 52.106 52.037 0.115 0.000 0.836 110 A CB 0.000 19.091 19.000 0.151 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486