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 3fbz_1_D DATA FIRST_RESID 16 DATA SEQUENCE YKTKLYLWRN LGGLIPEDXA ISVTESITAD WKQYNDXXSK VRNETLDILK DATA SEQUENCE TNKVATEDYI GYIAFAEELA HQVWKNKNSS PDPNTANEAS KTDLESKYSD DATA SEQUENCE VYGLDVTVLD AIYNAVIPII XG 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 16 Y HA 0.000 nan 4.550 nan 0.000 0.201 16 Y C 0.000 175.908 175.900 0.014 0.000 1.272 16 Y CA 0.000 58.108 58.100 0.012 0.000 1.940 16 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 17 K N 4.921 124.888 120.400 -0.722 0.000 2.450 17 K HA 0.276 4.597 4.320 0.000 0.000 0.257 17 K C -0.368 175.760 176.600 -0.787 0.000 0.953 17 K CA -0.871 55.047 56.287 -0.616 0.000 0.844 17 K CB 2.011 34.352 32.500 -0.265 0.000 1.103 17 K HN 0.846 nan 8.250 nan 0.000 0.429 18 T N 1.637 115.790 114.554 -0.667 0.000 2.939 18 T HA -0.022 4.328 4.350 0.000 0.000 0.312 18 T C 0.624 175.245 174.700 -0.130 0.000 1.064 18 T CA 0.855 62.780 62.100 -0.292 0.000 1.136 18 T CB 0.244 69.099 68.868 -0.021 0.000 1.035 18 T HN 0.574 nan 8.240 nan 0.000 0.538 19 K N 3.268 123.660 120.400 -0.014 0.000 2.477 19 K HA 0.303 4.623 4.320 0.000 0.000 0.208 19 K C 1.870 178.520 176.600 0.085 0.000 1.117 19 K CA -0.120 56.172 56.287 0.009 0.000 1.039 19 K CB 0.358 32.837 32.500 -0.036 0.000 0.937 19 K HN 0.494 nan 8.250 nan 0.000 0.570 20 L N 0.480 121.817 121.223 0.189 0.000 2.191 20 L HA -0.182 4.158 4.340 0.000 0.000 0.212 20 L C 2.204 179.259 176.870 0.309 0.000 1.103 20 L CA 1.255 56.298 54.840 0.338 0.000 0.769 20 L CB -0.519 41.719 42.059 0.298 0.000 0.908 20 L HN 0.244 nan 8.230 nan 0.000 0.438 21 Y N 1.289 121.653 120.300 0.107 0.000 2.193 21 Y HA -0.265 4.285 4.550 0.000 0.000 0.285 21 Y C 2.228 178.164 175.900 0.061 0.000 1.166 21 Y CA 1.466 59.612 58.100 0.076 0.000 1.181 21 Y CB -0.346 38.131 38.460 0.029 0.000 0.976 21 Y HN 0.058 nan 8.280 nan 0.000 0.520 22 L N -1.644 119.523 121.223 -0.094 0.000 2.353 22 L HA -0.230 4.111 4.340 0.000 0.000 0.220 22 L C 1.977 178.678 176.870 -0.281 0.000 1.133 22 L CA 0.983 55.671 54.840 -0.254 0.000 0.798 22 L CB -0.688 41.245 42.059 -0.209 0.000 0.922 22 L HN 0.347 nan 8.230 nan 0.000 0.445 23 W N 0.418 121.637 121.300 -0.135 0.000 2.402 23 W HA -0.115 4.545 4.660 0.000 0.000 0.286 23 W C 2.716 179.155 176.519 -0.135 0.000 1.221 23 W CA 0.556 57.841 57.345 -0.099 0.000 1.257 23 W CB -0.048 29.380 29.460 -0.053 0.000 1.120 23 W HN 0.007 nan 8.180 nan 0.000 0.551 24 R N -0.249 120.252 120.500 0.001 0.000 2.081 24 R HA -0.113 4.227 4.340 0.000 0.000 0.235 24 R C 0.709 176.955 176.300 -0.091 0.000 1.131 24 R CA 1.504 57.562 56.100 -0.069 0.000 0.960 24 R CB -0.650 29.539 30.300 -0.184 0.000 0.856 24 R HN 0.245 nan 8.270 nan 0.000 0.436 25 N N 0.082 118.679 118.700 -0.172 0.000 2.275 25 N HA 0.091 4.831 4.740 0.000 0.000 0.236 25 N C -1.022 174.437 175.510 -0.086 0.000 1.154 25 N CA -0.320 52.658 53.050 -0.119 0.000 0.866 25 N CB 0.646 39.047 38.487 -0.143 0.000 1.093 25 N HN -0.041 nan 8.380 nan 0.000 0.515 26 L N 1.442 122.623 121.223 -0.070 0.000 2.455 26 L HA 0.334 4.674 4.340 0.000 0.000 0.272 26 L C 1.061 177.915 176.870 -0.027 0.000 1.174 26 L CA 0.104 54.905 54.840 -0.065 0.000 0.869 26 L CB 0.170 42.188 42.059 -0.067 0.000 1.130 26 L HN 0.115 nan 8.230 nan 0.000 0.474 27 G N 2.687 111.467 108.800 -0.033 0.000 2.570 27 G HA2 0.562 4.522 3.960 0.000 0.000 0.276 27 G HA3 0.562 4.522 3.960 0.000 0.000 0.276 27 G C -0.081 174.815 174.900 -0.006 0.000 1.346 27 G CA 0.068 45.158 45.100 -0.017 0.000 1.034 27 G HN 1.173 nan 8.290 nan 0.000 0.512 28 G N -2.324 106.475 108.800 -0.001 0.000 2.323 28 G HA2 0.356 4.316 3.960 0.000 0.000 0.291 28 G HA3 0.356 4.316 3.960 0.000 0.000 0.291 28 G C -1.103 173.801 174.900 0.006 0.000 1.278 28 G CA -1.018 44.086 45.100 0.006 0.000 0.860 28 G HN 0.650 nan 8.290 nan 0.000 0.504 29 L N 0.864 122.093 121.223 0.010 0.000 2.416 29 L HA 0.382 4.723 4.340 0.000 0.000 0.272 29 L C 0.391 177.266 176.870 0.008 0.000 1.161 29 L CA -0.325 54.520 54.840 0.008 0.000 0.845 29 L CB 0.799 42.864 42.059 0.009 0.000 1.119 29 L HN 0.311 nan 8.230 nan 0.000 0.464 30 I N 4.259 124.833 120.570 0.006 0.000 2.416 30 I HA 0.144 4.314 4.170 0.000 0.000 0.288 30 I C -1.745 174.376 176.117 0.006 0.000 1.051 30 I CA -1.714 59.590 61.300 0.006 0.000 1.375 30 I CB 0.522 38.525 38.000 0.004 0.000 1.407 30 I HN 0.372 nan 8.210 nan 0.000 0.516 31 P HA 0.077 nan 4.420 nan 0.000 0.267 31 P C 0.411 177.715 177.300 0.006 0.000 1.205 31 P CA -0.148 62.957 63.100 0.007 0.000 0.765 31 P CB 0.645 32.350 31.700 0.008 0.000 0.828 32 E N 1.210 121.413 120.200 0.005 0.000 2.051 32 E HA -0.151 4.199 4.350 0.000 0.000 0.192 32 E C 0.571 177.174 176.600 0.005 0.000 0.991 32 E CA 1.060 57.463 56.400 0.004 0.000 0.799 32 E CB -0.136 29.566 29.700 0.004 0.000 0.748 32 E HN 0.700 nan 8.360 nan 0.000 0.449 36 I N 0.885 121.459 120.570 0.006 0.000 2.226 36 I HA -0.198 3.972 4.170 0.000 0.000 0.245 36 I C 2.633 178.757 176.117 0.012 0.000 1.100 36 I CA 1.724 63.029 61.300 0.008 0.000 1.374 36 I CB -0.108 37.897 38.000 0.007 0.000 1.057 36 I HN 0.451 nan 8.210 nan 0.000 0.413 37 S N 0.475 116.183 115.700 0.013 0.000 2.374 37 S HA -0.182 4.288 4.470 0.000 0.000 0.227 37 S C 2.098 176.709 174.600 0.020 0.000 1.037 37 S CA 1.790 60.000 58.200 0.017 0.000 1.024 37 S CB -0.280 62.929 63.200 0.015 0.000 0.861 37 S HN 0.254 nan 8.310 nan 0.000 0.456 38 V N 1.718 121.642 119.914 0.016 0.000 2.270 38 V HA -0.148 3.972 4.120 0.000 0.000 0.245 38 V C 2.927 179.032 176.094 0.018 0.000 1.043 38 V CA 2.189 64.500 62.300 0.018 0.000 1.014 38 V CB -1.692 30.139 31.823 0.013 0.000 0.645 38 V HN 0.844 nan 8.190 nan 0.000 0.447 39 T N -1.127 113.434 114.554 0.012 0.000 2.788 39 T HA -0.261 4.089 4.350 0.000 0.000 0.268 39 T C 1.754 176.467 174.700 0.021 0.000 1.044 39 T CA 1.754 63.859 62.100 0.009 0.000 1.139 39 T CB -0.366 68.501 68.868 -0.002 0.000 0.867 39 T HN 0.428 nan 8.240 nan 0.000 0.454 40 E N 2.394 122.609 120.200 0.026 0.000 2.077 40 E HA -0.137 4.213 4.350 0.000 0.000 0.193 40 E C 2.419 179.050 176.600 0.052 0.000 0.989 40 E CA 1.758 58.180 56.400 0.038 0.000 0.800 40 E CB -0.730 28.989 29.700 0.033 0.000 0.746 40 E HN 0.731 nan 8.360 nan 0.000 0.452 41 S N -0.231 115.496 115.700 0.046 0.000 2.382 41 S HA -0.131 4.340 4.470 0.000 0.000 0.228 41 S C 2.152 176.793 174.600 0.069 0.000 1.027 41 S CA 1.203 59.436 58.200 0.055 0.000 0.991 41 S CB -0.609 62.619 63.200 0.046 0.000 0.823 41 S HN 0.363 nan 8.310 nan 0.000 0.469 42 I N 1.642 122.247 120.570 0.059 0.000 2.252 42 I HA -0.133 4.037 4.170 0.000 0.000 0.245 42 I C 2.777 178.960 176.117 0.111 0.000 1.102 42 I CA 1.481 62.820 61.300 0.065 0.000 1.385 42 I CB -0.991 37.026 38.000 0.029 0.000 1.064 42 I HN 0.329 nan 8.210 nan 0.000 0.414 43 T N 0.885 115.503 114.554 0.108 0.000 2.746 43 T HA -0.151 4.200 4.350 0.000 0.000 0.267 43 T C 2.089 176.950 174.700 0.268 0.000 1.039 43 T CA 1.489 63.698 62.100 0.182 0.000 1.142 43 T CB -0.298 68.639 68.868 0.116 0.000 0.866 43 T HN 0.473 nan 8.240 nan 0.000 0.444 44 A N 1.968 124.885 122.820 0.163 0.000 1.902 44 A HA -0.166 4.154 4.320 0.000 0.000 0.217 44 A C 2.109 179.766 177.584 0.121 0.000 1.181 44 A CA 1.763 53.876 52.037 0.127 0.000 0.623 44 A CB -0.649 18.401 19.000 0.084 0.000 0.818 44 A HN 0.356 nan 8.150 nan 0.000 0.443 45 D N -1.253 119.227 120.400 0.134 0.000 2.092 45 D HA -0.197 4.444 4.640 0.000 0.000 0.193 45 D C 1.606 177.992 176.300 0.143 0.000 0.994 45 D CA 1.584 55.658 54.000 0.122 0.000 0.828 45 D CB -0.565 40.297 40.800 0.103 0.000 0.963 45 D HN 0.796 nan 8.370 nan 0.000 0.450 46 W N 2.250 123.558 121.300 0.014 0.000 2.358 46 W HA -0.125 4.535 4.660 0.000 0.000 0.303 46 W C 2.019 178.592 176.519 0.090 0.000 1.208 46 W CA 1.316 58.675 57.345 0.023 0.000 1.274 46 W CB -0.024 29.427 29.460 -0.015 0.000 1.138 46 W HN -0.160 nan 8.180 nan 0.000 0.515 47 K N -0.005 120.279 120.400 -0.194 0.000 2.057 47 K HA -0.263 4.057 4.320 0.000 0.000 0.207 47 K C 2.160 178.552 176.600 -0.346 0.000 1.049 47 K CA 1.884 57.855 56.287 -0.526 0.000 0.931 47 K CB -0.560 31.879 32.500 -0.101 0.000 0.714 47 K HN 0.356 nan 8.250 nan 0.000 0.440 48 Q N 0.079 119.797 119.800 -0.135 0.000 2.119 48 Q HA -0.197 4.143 4.340 0.000 0.000 0.201 48 Q C 2.044 177.983 176.000 -0.103 0.000 0.972 48 Q CA 1.219 56.971 55.803 -0.085 0.000 0.847 48 Q CB -0.119 28.619 28.738 0.000 0.000 0.903 48 Q HN 0.348 nan 8.270 nan 0.000 0.433 49 Y N 1.304 121.473 120.300 -0.217 0.000 2.097 49 Y HA -0.272 4.279 4.550 0.001 0.000 0.282 49 Y C 1.847 177.582 175.900 -0.274 0.000 1.152 49 Y CA 2.151 60.115 58.100 -0.228 0.000 1.136 49 Y CB -0.277 38.057 38.460 -0.209 0.000 0.975 49 Y HN 0.219 nan 8.280 nan 0.000 0.498 50 N N 0.806 119.301 118.700 -0.342 0.000 2.084 50 N HA -0.136 4.604 4.740 0.000 0.000 0.190 50 N C 0.283 175.589 175.510 -0.339 0.000 1.030 50 N CA 1.411 54.216 53.050 -0.408 0.000 0.849 50 N CB -0.754 37.398 38.487 -0.559 0.000 1.012 50 N HN 0.415 nan 8.380 nan 0.000 0.423 55 K N 1.647 121.982 120.400 -0.107 0.000 2.057 55 K HA 0.028 4.348 4.320 0.000 0.000 0.207 55 K C 1.828 178.378 176.600 -0.082 0.000 1.049 55 K CA 1.626 57.862 56.287 -0.085 0.000 0.931 55 K CB -0.263 32.186 32.500 -0.085 0.000 0.714 55 K HN 0.160 nan 8.250 nan 0.000 0.440 56 V N 1.491 121.344 119.914 -0.101 0.000 2.287 56 V HA -0.284 3.836 4.120 0.000 0.000 0.248 56 V C 2.262 178.311 176.094 -0.075 0.000 1.053 56 V CA 1.769 64.012 62.300 -0.096 0.000 1.027 56 V CB -0.433 31.318 31.823 -0.119 0.000 0.646 56 V HN 0.303 nan 8.190 nan 0.000 0.447 57 R N -0.066 120.390 120.500 -0.073 0.000 2.081 57 R HA -0.136 4.204 4.340 0.000 0.000 0.235 57 R C 2.246 178.527 176.300 -0.032 0.000 1.131 57 R CA 1.654 57.727 56.100 -0.046 0.000 0.960 57 R CB -0.469 29.806 30.300 -0.040 0.000 0.856 57 R HN 0.510 nan 8.270 nan 0.000 0.436 58 N N 0.704 119.381 118.700 -0.038 0.000 2.069 58 N HA -0.157 4.583 4.740 0.000 0.000 0.191 58 N C 1.611 177.103 175.510 -0.031 0.000 1.031 58 N CA 1.187 54.220 53.050 -0.029 0.000 0.852 58 N CB -0.201 38.266 38.487 -0.034 0.000 1.018 58 N HN 0.215 nan 8.380 nan 0.000 0.423 59 E N 0.191 120.366 120.200 -0.041 0.000 2.077 59 E HA -0.083 4.267 4.350 0.000 0.000 0.193 59 E C 1.857 178.428 176.600 -0.048 0.000 0.989 59 E CA 1.092 57.467 56.400 -0.042 0.000 0.800 59 E CB -0.616 29.056 29.700 -0.046 0.000 0.746 59 E HN 0.386 nan 8.360 nan 0.000 0.452 60 T N 2.064 116.588 114.554 -0.050 0.000 2.737 60 T HA -0.075 4.275 4.350 0.000 0.000 0.265 60 T C 2.186 176.824 174.700 -0.104 0.000 1.038 60 T CA 0.758 62.818 62.100 -0.067 0.000 1.144 60 T CB -0.264 68.578 68.868 -0.043 0.000 0.866 60 T HN 0.068 nan 8.240 nan 0.000 0.434 61 L N 0.868 122.056 121.223 -0.059 0.000 2.079 61 L HA -0.142 4.199 4.340 0.000 0.000 0.210 61 L C 2.428 179.281 176.870 -0.029 0.000 1.081 61 L CA 1.147 55.973 54.840 -0.023 0.000 0.752 61 L CB -0.565 41.529 42.059 0.058 0.000 0.896 61 L HN 0.151 nan 8.230 nan 0.000 0.433 62 D N 0.135 120.514 120.400 -0.035 0.000 2.117 62 D HA -0.138 4.502 4.640 0.000 0.000 0.198 62 D C 2.265 178.528 176.300 -0.061 0.000 0.982 62 D CA 1.230 55.210 54.000 -0.033 0.000 0.828 62 D CB -0.074 40.708 40.800 -0.030 0.000 0.967 62 D HN 0.271 nan 8.370 nan 0.000 0.464 63 I N 0.407 120.921 120.570 -0.092 0.000 2.226 63 I HA -0.217 3.953 4.170 0.000 0.000 0.245 63 I C 2.239 178.238 176.117 -0.196 0.000 1.100 63 I CA 0.673 61.896 61.300 -0.127 0.000 1.374 63 I CB -0.109 37.816 38.000 -0.126 0.000 1.057 63 I HN -0.001 nan 8.210 nan 0.000 0.413 64 L N 0.374 121.436 121.223 -0.267 0.000 2.093 64 L HA -0.207 4.133 4.340 0.000 0.000 0.208 64 L C 2.584 179.367 176.870 -0.146 0.000 1.085 64 L CA 1.338 55.960 54.840 -0.364 0.000 0.755 64 L CB -0.646 40.995 42.059 -0.697 0.000 0.904 64 L HN 0.228 nan 8.230 nan 0.000 0.435 65 K N -0.035 120.338 120.400 -0.045 0.000 2.025 65 K HA -0.134 4.186 4.320 0.000 0.000 0.207 65 K C 2.086 178.682 176.600 -0.008 0.000 1.049 65 K CA 1.666 57.969 56.287 0.027 0.000 0.933 65 K CB -0.005 32.520 32.500 0.040 0.000 0.714 65 K HN 0.135 nan 8.250 nan 0.000 0.438 66 T N 1.531 116.064 114.554 -0.036 0.000 2.720 66 T HA -0.096 4.255 4.350 0.000 0.000 0.268 66 T C 1.312 175.986 174.700 -0.043 0.000 1.037 66 T CA 1.347 63.425 62.100 -0.037 0.000 1.144 66 T CB -0.171 68.670 68.868 -0.044 0.000 0.864 66 T HN 0.298 nan 8.240 nan 0.000 0.444 67 N N 0.837 119.492 118.700 -0.074 0.000 2.383 67 N HA 0.069 4.809 4.740 0.000 0.000 0.192 67 N C -0.020 175.461 175.510 -0.048 0.000 1.141 67 N CA 0.164 53.167 53.050 -0.078 0.000 0.851 67 N CB 0.175 38.578 38.487 -0.139 0.000 0.976 67 N HN 0.447 nan 8.380 nan 0.000 0.465 68 K N 0.121 120.509 120.400 -0.019 0.000 3.035 68 K HA -0.136 4.185 4.320 0.000 0.000 0.262 68 K C -0.540 176.084 176.600 0.040 0.000 1.024 68 K CA 0.098 56.396 56.287 0.019 0.000 0.748 68 K CB -1.667 30.843 32.500 0.017 0.000 1.247 68 K HN -0.024 nan 8.250 nan 0.000 0.482 69 V N 1.211 121.139 119.914 0.024 0.000 2.585 69 V HA 0.127 4.247 4.120 0.000 0.000 0.296 69 V C 1.199 177.421 176.094 0.212 0.000 1.035 69 V CA 0.400 62.733 62.300 0.055 0.000 1.084 69 V CB 1.016 32.754 31.823 -0.141 0.000 0.953 69 V HN 0.455 nan 8.190 nan 0.000 0.483 70 A N 4.080 127.016 122.820 0.194 0.000 2.531 70 A HA 0.264 4.585 4.320 0.000 0.000 0.236 70 A C 1.552 179.316 177.584 0.299 0.000 1.062 70 A CA 0.438 52.590 52.037 0.191 0.000 0.760 70 A CB 0.095 19.178 19.000 0.138 0.000 0.995 70 A HN 1.155 nan 8.150 nan 0.000 0.501 71 T N -1.020 113.626 114.554 0.153 0.000 3.035 71 T HA -0.112 4.238 4.350 0.000 0.000 0.268 71 T C 1.290 176.056 174.700 0.111 0.000 1.109 71 T CA 1.410 63.509 62.100 -0.002 0.000 1.119 71 T CB -0.215 68.520 68.868 -0.221 0.000 0.900 71 T HN 0.799 nan 8.240 nan 0.000 0.503 72 E N 1.011 121.288 120.200 0.128 0.000 2.268 72 E HA -0.145 4.205 4.350 0.000 0.000 0.195 72 E C 0.847 177.547 176.600 0.165 0.000 0.995 72 E CA 0.998 57.468 56.400 0.116 0.000 0.836 72 E CB -0.052 29.699 29.700 0.086 0.000 0.763 72 E HN 0.456 nan 8.360 nan 0.000 0.491 73 D N -0.824 119.726 120.400 0.251 0.000 2.360 73 D HA -0.017 4.624 4.640 0.000 0.000 0.210 73 D C 0.896 177.382 176.300 0.311 0.000 1.047 73 D CA 0.161 54.306 54.000 0.242 0.000 0.854 73 D CB -0.119 40.853 40.800 0.286 0.000 0.936 73 D HN 0.317 nan 8.370 nan 0.000 0.514 74 Y N 0.557 120.950 120.300 0.155 0.000 2.165 74 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 74 Y C 2.297 178.262 175.900 0.108 0.000 1.155 74 Y CA 0.390 58.581 58.100 0.153 0.000 1.164 74 Y CB -0.064 38.447 38.460 0.086 0.000 0.978 74 Y HN -0.042 nan 8.280 nan 0.000 0.513 75 I N 0.360 121.056 120.570 0.211 0.000 2.194 75 I HA -0.237 3.933 4.170 0.000 0.000 0.246 75 I C 2.429 178.567 176.117 0.034 0.000 1.093 75 I CA 1.889 63.249 61.300 0.101 0.000 1.355 75 I CB -1.059 36.982 38.000 0.068 0.000 1.046 75 I HN 0.176 nan 8.210 nan 0.000 0.413 76 G N -0.716 108.079 108.800 -0.009 0.000 2.459 76 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 76 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 76 G C 1.553 176.346 174.900 -0.178 0.000 1.183 76 G CA 1.256 46.290 45.100 -0.110 0.000 0.776 76 G HN 0.473 nan 8.290 nan 0.000 0.552 77 Y N 0.226 120.502 120.300 -0.041 0.000 2.314 77 Y HA 0.109 4.659 4.550 0.000 0.000 0.293 77 Y C 2.747 178.615 175.900 -0.053 0.000 1.129 77 Y CA 0.191 58.241 58.100 -0.083 0.000 1.201 77 Y CB 0.045 38.417 38.460 -0.146 0.000 0.999 77 Y HN 0.089 nan 8.280 nan 0.000 0.541 78 I N -0.701 119.921 120.570 0.087 0.000 2.406 78 I HA -0.180 3.991 4.170 0.000 0.000 0.249 78 I C 2.467 178.575 176.117 -0.016 0.000 1.122 78 I CA 1.233 62.556 61.300 0.037 0.000 1.431 78 I CB -1.455 36.581 38.000 0.059 0.000 1.087 78 I HN 0.154 nan 8.210 nan 0.000 0.424 79 A N 0.858 123.664 122.820 -0.023 0.000 1.902 79 A HA -0.270 4.050 4.320 0.000 0.000 0.217 79 A C 2.283 179.772 177.584 -0.157 0.000 1.181 79 A CA 1.476 53.498 52.037 -0.025 0.000 0.623 79 A CB -1.061 17.975 19.000 0.060 0.000 0.818 79 A HN 0.393 nan 8.150 nan 0.000 0.443 80 F N 1.066 120.630 119.950 -0.643 0.000 2.102 80 F HA -0.049 4.478 4.527 0.001 0.000 0.298 80 F C 2.480 178.071 175.800 -0.347 0.000 1.105 80 F CA 1.325 58.751 58.000 -0.957 0.000 1.239 80 F CB -0.526 37.796 39.000 -1.131 0.000 0.991 80 F HN 0.240 nan 8.300 nan 0.000 0.474 81 A N 0.143 122.814 122.820 -0.248 0.000 1.902 81 A HA -0.198 4.122 4.320 0.000 0.000 0.217 81 A C 2.157 179.591 177.584 -0.249 0.000 1.181 81 A CA 1.958 53.848 52.037 -0.245 0.000 0.623 81 A CB -0.879 18.088 19.000 -0.055 0.000 0.818 81 A HN 0.594 nan 8.150 nan 0.000 0.443 82 E N -0.915 119.182 120.200 -0.171 0.000 2.072 82 E HA -0.179 4.171 4.350 0.000 0.000 0.190 82 E C 2.084 178.639 176.600 -0.075 0.000 0.982 82 E CA 1.096 57.426 56.400 -0.117 0.000 0.803 82 E CB -0.140 29.511 29.700 -0.082 0.000 0.755 82 E HN 0.823 nan 8.360 nan 0.000 0.453 83 E N 0.909 121.062 120.200 -0.079 0.000 2.110 83 E HA -0.209 4.141 4.350 0.000 0.000 0.193 83 E C 2.139 178.713 176.600 -0.043 0.000 0.988 83 E CA 0.647 57.057 56.400 0.017 0.000 0.804 83 E CB 0.041 29.794 29.700 0.089 0.000 0.745 83 E HN 0.100 nan 8.360 nan 0.000 0.458 84 L N 0.728 121.796 121.223 -0.259 0.000 2.027 84 L HA -0.025 4.315 4.340 0.000 0.000 0.206 84 L C 2.314 179.104 176.870 -0.133 0.000 1.074 84 L CA 2.191 56.862 54.840 -0.281 0.000 0.745 84 L CB -0.821 40.866 42.059 -0.620 0.000 0.898 84 L HN 0.167 nan 8.230 nan 0.000 0.433 85 A N -1.282 121.461 122.820 -0.129 0.000 1.917 85 A HA -0.340 3.981 4.320 0.000 0.000 0.219 85 A C 2.421 180.069 177.584 0.107 0.000 1.182 85 A CA 2.059 54.071 52.037 -0.042 0.000 0.633 85 A CB -1.321 17.634 19.000 -0.076 0.000 0.819 85 A HN 0.784 nan 8.150 nan 0.000 0.448 86 H N -0.893 118.181 119.070 0.007 0.000 2.353 86 H HA -0.132 4.425 4.556 0.000 0.000 0.300 86 H C 2.226 177.673 175.328 0.199 0.000 1.090 86 H CA 1.656 57.765 56.048 0.102 0.000 1.327 86 H CB 0.068 29.863 29.762 0.055 0.000 1.383 86 H HN 0.632 nan 8.280 nan 0.000 0.508 87 Q N -0.021 119.796 119.800 0.029 0.000 2.123 87 Q HA -0.083 4.257 4.340 0.000 0.000 0.199 87 Q C 2.609 178.609 176.000 0.001 0.000 0.966 87 Q CA 1.189 56.968 55.803 -0.039 0.000 0.845 87 Q CB 0.295 29.022 28.738 -0.018 0.000 0.907 87 Q HN 0.322 nan 8.270 nan 0.000 0.439 88 V N 0.054 119.981 119.914 0.022 0.000 2.407 88 V HA -0.250 3.870 4.120 0.000 0.000 0.248 88 V C 1.762 177.873 176.094 0.029 0.000 1.055 88 V CA 1.884 64.186 62.300 0.004 0.000 1.049 88 V CB -0.686 31.114 31.823 -0.038 0.000 0.662 88 V HN 0.532 nan 8.190 nan 0.000 0.455 89 W N 1.513 122.795 121.300 -0.031 0.000 2.355 89 W HA -0.250 4.410 4.660 0.000 0.000 0.309 89 W C 2.595 179.108 176.519 -0.010 0.000 1.206 89 W CA 2.236 59.583 57.345 0.003 0.000 1.284 89 W CB -0.171 29.334 29.460 0.075 0.000 1.145 89 W HN 0.114 nan 8.180 nan 0.000 0.502 90 K N 0.311 120.642 120.400 -0.116 0.000 2.063 90 K HA -0.244 4.076 4.320 0.000 0.000 0.208 90 K C 1.825 178.231 176.600 -0.323 0.000 1.048 90 K CA 2.012 58.090 56.287 -0.348 0.000 0.928 90 K CB -0.444 31.997 32.500 -0.097 0.000 0.713 90 K HN 0.124 nan 8.250 nan 0.000 0.442 91 N N 0.989 119.573 118.700 -0.192 0.000 2.166 91 N HA -0.180 4.560 4.740 0.000 0.000 0.186 91 N C 1.534 176.936 175.510 -0.180 0.000 1.019 91 N CA 1.137 54.100 53.050 -0.145 0.000 0.856 91 N CB -0.141 38.301 38.487 -0.075 0.000 0.993 91 N HN 0.296 nan 8.380 nan 0.000 0.426 92 K N 0.767 121.027 120.400 -0.233 0.000 2.097 92 K HA 0.040 4.360 4.320 0.000 0.000 0.205 92 K C 1.292 177.722 176.600 -0.283 0.000 1.050 92 K CA 0.878 57.031 56.287 -0.224 0.000 0.938 92 K CB 0.145 32.519 32.500 -0.210 0.000 0.718 92 K HN 0.153 nan 8.250 nan 0.000 0.442 93 N N -0.498 117.918 118.700 -0.473 0.000 2.333 93 N HA -0.021 4.720 4.740 0.000 0.000 0.178 93 N C 1.190 176.529 175.510 -0.285 0.000 1.018 93 N CA 0.969 53.752 53.050 -0.445 0.000 0.882 93 N CB 0.484 38.510 38.487 -0.770 0.000 0.984 93 N HN 0.077 nan 8.380 nan 0.000 0.434 94 S N -0.458 115.084 115.700 -0.264 0.000 2.613 94 S HA 0.065 4.535 4.470 0.000 0.000 0.235 94 S C 0.749 175.281 174.600 -0.113 0.000 1.073 94 S CA -0.415 57.689 58.200 -0.160 0.000 0.899 94 S CB 0.755 63.870 63.200 -0.143 0.000 0.818 94 S HN 0.088 nan 8.310 nan 0.000 0.484 95 S N 3.461 119.090 115.700 -0.118 0.000 2.533 95 S HA 0.184 4.655 4.470 0.000 0.000 0.282 95 S C -1.612 172.949 174.600 -0.065 0.000 1.304 95 S CA -1.353 56.800 58.200 -0.078 0.000 1.063 95 S CB 0.847 64.005 63.200 -0.070 0.000 0.881 95 S HN 0.133 nan 8.310 nan 0.000 0.493 96 P HA 0.118 nan 4.420 nan 0.000 0.233 96 P C -0.284 176.998 177.300 -0.031 0.000 1.167 96 P CA 0.692 63.770 63.100 -0.036 0.000 0.770 96 P CB 0.012 31.696 31.700 -0.027 0.000 0.837 97 D N -0.711 119.671 120.400 -0.030 0.000 2.472 97 D HA 0.200 4.840 4.640 0.000 0.000 0.248 97 D C -2.153 174.133 176.300 -0.023 0.000 1.271 97 D CA -1.941 52.046 54.000 -0.022 0.000 0.888 97 D CB 0.765 41.557 40.800 -0.013 0.000 1.337 97 D HN -0.180 nan 8.370 nan 0.000 0.526 98 P HA -0.075 nan 4.420 nan 0.000 0.217 98 P C 1.194 178.488 177.300 -0.009 0.000 1.150 98 P CA 0.746 63.825 63.100 -0.035 0.000 0.832 98 P CB 0.353 32.022 31.700 -0.052 0.000 0.787 99 N N -1.121 117.581 118.700 0.002 0.000 2.188 99 N HA -0.113 4.627 4.740 0.000 0.000 0.184 99 N C 1.497 177.030 175.510 0.038 0.000 1.018 99 N CA 1.760 54.826 53.050 0.026 0.000 0.858 99 N CB -0.950 37.552 38.487 0.025 0.000 0.989 99 N HN -0.055 nan 8.380 nan 0.000 0.426 100 T N -0.247 114.319 114.554 0.021 0.000 2.746 100 T HA -0.041 4.310 4.350 0.000 0.000 0.267 100 T C 1.809 176.523 174.700 0.024 0.000 1.039 100 T CA 1.401 63.513 62.100 0.020 0.000 1.142 100 T CB -0.615 68.258 68.868 0.009 0.000 0.866 100 T HN 0.434 nan 8.240 nan 0.000 0.444 101 A N 2.044 124.875 122.820 0.017 0.000 1.972 101 A HA -0.124 4.196 4.320 0.000 0.000 0.219 101 A C 2.213 179.824 177.584 0.044 0.000 1.169 101 A CA 1.345 53.392 52.037 0.017 0.000 0.635 101 A CB -0.516 18.481 19.000 -0.006 0.000 0.810 101 A HN 0.362 nan 8.150 nan 0.000 0.446 102 N N 0.135 118.876 118.700 0.068 0.000 2.142 102 N HA -0.101 4.640 4.740 0.000 0.000 0.186 102 N C 1.558 177.192 175.510 0.207 0.000 1.023 102 N CA 1.250 54.384 53.050 0.140 0.000 0.852 102 N CB -0.287 38.287 38.487 0.145 0.000 0.998 102 N HN 0.441 nan 8.380 nan 0.000 0.424 103 E N 0.799 121.075 120.200 0.126 0.000 2.150 103 E HA -0.018 4.332 4.350 0.000 0.000 0.193 103 E C 1.805 178.417 176.600 0.019 0.000 0.985 103 E CA 0.625 57.046 56.400 0.036 0.000 0.814 103 E CB -0.192 29.516 29.700 0.014 0.000 0.752 103 E HN 0.323 nan 8.360 nan 0.000 0.466 104 A N 0.871 123.714 122.820 0.038 0.000 1.898 104 A HA -0.116 4.205 4.320 0.000 0.000 0.216 104 A C 2.502 180.119 177.584 0.056 0.000 1.181 104 A CA 1.581 53.639 52.037 0.035 0.000 0.620 104 A CB -0.427 18.590 19.000 0.028 0.000 0.819 104 A HN 0.156 nan 8.150 nan 0.000 0.442 105 S N -0.478 115.269 115.700 0.077 0.000 2.368 105 S HA -0.169 4.301 4.470 0.000 0.000 0.225 105 S C 2.015 176.699 174.600 0.140 0.000 1.030 105 S CA 1.657 59.917 58.200 0.101 0.000 0.999 105 S CB -0.244 63.014 63.200 0.098 0.000 0.844 105 S HN 0.683 nan 8.310 nan 0.000 0.459 106 K N 0.765 121.250 120.400 0.142 0.000 2.009 106 K HA -0.139 4.181 4.320 0.000 0.000 0.210 106 K C 2.067 178.715 176.600 0.081 0.000 1.049 106 K CA 1.805 58.145 56.287 0.088 0.000 0.929 106 K CB -0.425 31.893 32.500 -0.303 0.000 0.714 106 K HN 0.274 nan 8.250 nan 0.000 0.440 107 T N 1.382 115.956 114.554 0.034 0.000 2.674 107 T HA -0.186 4.165 4.350 0.000 0.000 0.265 107 T C 1.542 176.291 174.700 0.082 0.000 1.039 107 T CA 1.617 63.739 62.100 0.036 0.000 1.150 107 T CB -0.465 68.412 68.868 0.014 0.000 0.864 107 T HN 0.422 nan 8.240 nan 0.000 0.427 108 D N 0.899 121.357 120.400 0.096 0.000 2.084 108 D HA -0.081 4.560 4.640 0.000 0.000 0.194 108 D C 2.178 178.586 176.300 0.179 0.000 0.990 108 D CA 1.054 55.120 54.000 0.110 0.000 0.826 108 D CB -0.082 40.775 40.800 0.095 0.000 0.971 108 D HN 0.306 nan 8.370 nan 0.000 0.453 109 L N 0.548 121.929 121.223 0.262 0.000 2.141 109 L HA -0.084 4.257 4.340 0.000 0.000 0.209 109 L C 2.544 179.759 176.870 0.575 0.000 1.094 109 L CA 0.744 55.860 54.840 0.460 0.000 0.763 109 L CB -0.335 41.992 42.059 0.447 0.000 0.908 109 L HN 0.040 nan 8.230 nan 0.000 0.437 110 E N -0.077 120.367 120.200 0.407 0.000 2.153 110 E HA -0.195 4.155 4.350 0.000 0.000 0.194 110 E C 2.331 179.006 176.600 0.125 0.000 0.988 110 E CA 1.545 58.066 56.400 0.202 0.000 0.811 110 E CB -0.000 29.763 29.700 0.105 0.000 0.746 110 E HN 0.508 nan 8.360 nan 0.000 0.466 111 S N 0.933 116.704 115.700 0.118 0.000 2.414 111 S HA -0.130 4.340 4.470 0.000 0.000 0.227 111 S C 1.936 176.572 174.600 0.061 0.000 1.022 111 S CA 0.940 59.180 58.200 0.066 0.000 0.958 111 S CB 0.014 63.239 63.200 0.043 0.000 0.797 111 S HN 0.095 nan 8.310 nan 0.000 0.493 112 K N 0.074 120.536 120.400 0.103 0.000 2.002 112 K HA -0.137 4.184 4.320 0.000 0.000 0.209 112 K C 1.814 178.422 176.600 0.012 0.000 1.048 112 K CA 1.745 58.052 56.287 0.033 0.000 0.930 112 K CB -0.420 32.109 32.500 0.049 0.000 0.714 112 K HN 0.492 nan 8.250 nan 0.000 0.438 113 Y N 0.872 121.264 120.300 0.153 0.000 2.373 113 Y HA -0.140 4.411 4.550 0.000 0.000 0.293 113 Y C 2.763 178.664 175.900 0.001 0.000 1.129 113 Y CA 1.364 59.532 58.100 0.113 0.000 1.226 113 Y CB 0.030 38.465 38.460 -0.041 0.000 1.000 113 Y HN 0.306 nan 8.280 nan 0.000 0.549 114 S N -0.738 115.008 115.700 0.077 0.000 2.348 114 S HA -0.127 4.344 4.470 0.000 0.000 0.219 114 S C 1.523 176.119 174.600 -0.006 0.000 1.033 114 S CA 1.325 59.534 58.200 0.016 0.000 0.974 114 S CB -0.392 62.808 63.200 -0.001 0.000 0.868 114 S HN 0.278 nan 8.310 nan 0.000 0.459 115 D N 1.294 121.681 120.400 -0.021 0.000 2.162 115 D HA 0.069 4.710 4.640 0.000 0.000 0.203 115 D C 2.154 178.384 176.300 -0.118 0.000 0.967 115 D CA 0.920 54.887 54.000 -0.055 0.000 0.840 115 D CB -0.249 40.523 40.800 -0.048 0.000 0.972 115 D HN 0.374 nan 8.370 nan 0.000 0.482 116 V N -0.488 119.313 119.914 -0.188 0.000 2.500 116 V HA -0.107 4.014 4.120 0.000 0.000 0.243 116 V C 1.424 177.185 176.094 -0.554 0.000 1.039 116 V CA 1.031 63.082 62.300 -0.415 0.000 1.053 116 V CB -0.425 31.050 31.823 -0.580 0.000 0.695 116 V HN 0.158 nan 8.190 nan 0.000 0.463 117 Y N 0.272 120.502 120.300 -0.117 0.000 2.467 117 Y HA 0.483 5.033 4.550 0.000 0.000 0.250 117 Y C 1.890 177.749 175.900 -0.069 0.000 1.155 117 Y CA 0.434 58.478 58.100 -0.093 0.000 1.249 117 Y CB 0.548 38.947 38.460 -0.103 0.000 1.146 117 Y HN 0.316 nan 8.280 nan 0.000 0.524 118 G N 0.727 109.541 108.800 0.023 0.000 2.168 118 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 118 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 118 G C -0.134 174.771 174.900 0.009 0.000 0.997 118 G CA -0.086 45.019 45.100 0.008 0.000 0.708 118 G HN 0.103 nan 8.290 nan 0.000 0.520 119 L N 0.581 121.796 121.223 -0.014 0.000 2.466 119 L HA 0.502 4.842 4.340 0.000 0.000 0.257 119 L C 0.621 177.495 176.870 0.006 0.000 1.189 119 L CA -0.777 54.010 54.840 -0.088 0.000 0.813 119 L CB 0.823 42.684 42.059 -0.331 0.000 1.118 119 L HN 0.208 nan 8.230 nan 0.000 0.471 120 D N 0.317 120.791 120.400 0.123 0.000 2.316 120 D HA 0.093 4.733 4.640 0.000 0.000 0.245 120 D C 0.951 177.285 176.300 0.056 0.000 1.171 120 D CA -0.124 53.939 54.000 0.105 0.000 0.856 120 D CB 1.314 42.197 40.800 0.138 0.000 1.090 120 D HN 0.249 nan 8.370 nan 0.000 0.476 121 V N 3.572 123.490 119.914 0.006 0.000 2.469 121 V HA -0.258 3.862 4.120 0.000 0.000 0.251 121 V C 2.522 178.606 176.094 -0.017 0.000 1.064 121 V CA 2.425 64.710 62.300 -0.025 0.000 1.066 121 V CB -0.852 30.959 31.823 -0.020 0.000 0.667 121 V HN 0.799 nan 8.190 nan 0.000 0.461 122 T N -2.223 112.328 114.554 -0.005 0.000 2.867 122 T HA -0.114 4.236 4.350 0.000 0.000 0.268 122 T C 1.767 176.457 174.700 -0.016 0.000 1.057 122 T CA 1.550 63.645 62.100 -0.008 0.000 1.136 122 T CB -0.377 68.486 68.868 -0.008 0.000 0.874 122 T HN 0.273 nan 8.240 nan 0.000 0.466 123 V N 1.741 121.638 119.914 -0.029 0.000 2.427 123 V HA -0.000 4.120 4.120 0.000 0.000 0.248 123 V C 2.740 178.812 176.094 -0.037 0.000 1.051 123 V CA 1.296 63.544 62.300 -0.087 0.000 1.048 123 V CB -0.819 30.864 31.823 -0.234 0.000 0.666 123 V HN 0.438 nan 8.190 nan 0.000 0.456 124 L N -0.316 120.889 121.223 -0.029 0.000 2.093 124 L HA -0.132 4.208 4.340 0.000 0.000 0.208 124 L C 2.352 179.290 176.870 0.113 0.000 1.085 124 L CA 1.296 56.053 54.840 -0.138 0.000 0.755 124 L CB -0.758 40.946 42.059 -0.591 0.000 0.904 124 L HN 0.284 nan 8.230 nan 0.000 0.435 125 D N 0.555 120.999 120.400 0.074 0.000 2.104 125 D HA -0.185 4.455 4.640 0.000 0.000 0.194 125 D C 2.268 178.671 176.300 0.172 0.000 0.994 125 D CA 1.670 55.742 54.000 0.121 0.000 0.830 125 D CB -0.066 40.760 40.800 0.044 0.000 0.959 125 D HN 0.299 nan 8.370 nan 0.000 0.452 126 A N 0.616 123.493 122.820 0.094 0.000 1.883 126 A HA -0.166 4.155 4.320 0.000 0.000 0.217 126 A C 2.434 180.074 177.584 0.093 0.000 1.186 126 A CA 1.103 53.181 52.037 0.068 0.000 0.624 126 A CB -0.803 18.200 19.000 0.006 0.000 0.822 126 A HN 0.224 nan 8.150 nan 0.000 0.444 127 I N -2.043 118.603 120.570 0.127 0.000 2.163 127 I HA -0.303 3.867 4.170 0.000 0.000 0.243 127 I C 2.461 178.688 176.117 0.183 0.000 1.085 127 I CA 1.999 63.397 61.300 0.162 0.000 1.347 127 I CB -0.480 37.697 38.000 0.295 0.000 1.044 127 I HN 0.564 nan 8.210 nan 0.000 0.408 128 Y N 2.324 122.736 120.300 0.185 0.000 2.081 128 Y HA -0.351 4.199 4.550 0.000 0.000 0.280 128 Y C 2.447 178.378 175.900 0.051 0.000 1.163 128 Y CA 1.998 60.169 58.100 0.120 0.000 1.135 128 Y CB -0.331 38.226 38.460 0.163 0.000 0.970 128 Y HN 0.207 nan 8.280 nan 0.000 0.498 129 N N 0.464 119.293 118.700 0.216 0.000 2.149 129 N HA -0.192 4.548 4.740 0.000 0.000 0.188 129 N C 1.899 177.394 175.510 -0.025 0.000 1.019 129 N CA 1.448 54.556 53.050 0.096 0.000 0.857 129 N CB -0.728 37.834 38.487 0.125 0.000 0.997 129 N HN 0.570 nan 8.380 nan 0.000 0.426 130 A N 0.489 123.296 122.820 -0.022 0.000 1.897 130 A HA -0.014 4.306 4.320 0.000 0.000 0.215 130 A C 2.498 180.026 177.584 -0.094 0.000 1.181 130 A CA 1.048 53.056 52.037 -0.048 0.000 0.620 130 A CB -0.640 18.342 19.000 -0.030 0.000 0.821 130 A HN 0.095 nan 8.150 nan 0.000 0.443 131 V N 0.719 120.553 119.914 -0.134 0.000 2.358 131 V HA -0.209 3.912 4.120 0.000 0.000 0.246 131 V C 2.444 178.414 176.094 -0.207 0.000 1.047 131 V CA 1.463 63.662 62.300 -0.169 0.000 1.035 131 V CB -0.630 31.076 31.823 -0.195 0.000 0.658 131 V HN 0.485 nan 8.190 nan 0.000 0.452 132 I N 0.382 120.763 120.570 -0.316 0.000 2.118 132 I HA -0.169 4.001 4.170 0.000 0.000 0.241 132 I C 0.312 176.338 176.117 -0.152 0.000 1.070 132 I CA 2.140 63.264 61.300 -0.293 0.000 1.327 132 I CB -2.672 35.073 38.000 -0.425 0.000 1.034 132 I HN 0.353 nan 8.210 nan 0.000 0.405 133 P HA -0.115 nan 4.420 nan 0.000 0.216 133 P C 2.109 179.371 177.300 -0.062 0.000 1.150 133 P CA 1.339 64.396 63.100 -0.072 0.000 0.837 133 P CB 0.021 31.687 31.700 -0.057 0.000 0.786 134 I N -1.233 119.294 120.570 -0.072 0.000 2.127 134 I HA -0.175 3.996 4.170 0.000 0.000 0.241 134 I C 1.456 177.545 176.117 -0.045 0.000 1.075 134 I CA 0.914 62.177 61.300 -0.062 0.000 1.334 134 I CB -0.546 37.408 38.000 -0.076 0.000 1.040 134 I HN -0.112 nan 8.210 nan 0.000 0.405 137 G N 0.000 108.788 108.800 -0.020 0.000 5.446 137 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 137 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 137 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 137 G HN 0.000 nan 8.290 nan 0.000 0.925