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 3bbf_1_E DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.056 52.037 0.032 0.000 0.836 2 A CB 0.000 19.027 19.000 0.046 0.000 0.831 3 N N -0.058 118.631 118.700 -0.018 0.000 2.573 3 N HA 0.051 4.792 4.740 0.001 0.000 0.187 3 N C 0.910 176.385 175.510 -0.058 0.000 1.107 3 N CA 0.729 53.723 53.050 -0.092 0.000 0.918 3 N CB 0.042 38.330 38.487 -0.332 0.000 0.966 3 N HN 0.596 nan 8.380 nan 0.000 0.448 4 L N 0.314 121.521 121.223 -0.027 0.000 2.728 4 L HA 0.167 4.507 4.340 0.001 0.000 0.238 4 L C 0.510 177.386 176.870 0.010 0.000 1.143 4 L CA -0.143 54.685 54.840 -0.021 0.000 0.937 4 L CB 0.126 42.161 42.059 -0.039 0.000 1.225 4 L HN 0.154 nan 8.230 nan 0.000 0.507 5 E N 1.775 121.994 120.200 0.031 0.000 2.534 5 E HA -0.036 4.314 4.350 0.001 0.000 0.264 5 E C -0.342 176.280 176.600 0.037 0.000 0.981 5 E CA 0.479 56.902 56.400 0.039 0.000 0.948 5 E CB 0.555 30.287 29.700 0.053 0.000 0.934 5 E HN 0.192 nan 8.360 nan 0.000 0.459 6 R N 1.774 122.294 120.500 0.033 0.000 2.807 6 R HA 0.519 4.860 4.340 0.001 0.000 0.276 6 R C -0.811 175.520 176.300 0.052 0.000 0.979 6 R CA -0.657 55.464 56.100 0.035 0.000 0.928 6 R CB 2.300 32.617 30.300 0.029 0.000 1.191 6 R HN 0.413 nan 8.270 nan 0.000 0.471 7 T N 0.444 115.037 114.554 0.066 0.000 2.896 7 T HA 0.529 4.879 4.350 0.001 0.000 0.297 7 T C -1.746 173.064 174.700 0.183 0.000 1.108 7 T CA -0.609 61.557 62.100 0.109 0.000 1.004 7 T CB 0.735 69.634 68.868 0.051 0.000 1.159 7 T HN 0.350 nan 8.240 nan 0.000 0.499 8 F N 5.215 125.218 119.950 0.088 0.000 2.405 8 F HA 0.678 5.205 4.527 0.000 0.000 0.355 8 F C -0.962 174.904 175.800 0.110 0.000 1.121 8 F CA -1.205 56.858 58.000 0.106 0.000 1.112 8 F CB 0.459 39.543 39.000 0.139 0.000 1.126 8 F HN 0.292 nan 8.300 nan 0.000 0.481 9 I N 6.017 126.230 120.570 -0.595 0.000 2.406 9 I HA 0.524 4.694 4.170 0.001 0.000 0.290 9 I C -0.407 175.213 176.117 -0.829 0.000 0.999 9 I CA -0.844 60.144 61.300 -0.520 0.000 1.124 9 I CB 1.035 38.798 38.000 -0.394 0.000 1.289 9 I HN 0.720 nan 8.210 nan 0.000 0.441 10 A N 7.589 130.044 122.820 -0.609 0.000 2.330 10 A HA 0.761 5.081 4.320 0.001 0.000 0.313 10 A C -0.472 177.010 177.584 -0.169 0.000 1.124 10 A CA -0.541 51.189 52.037 -0.511 0.000 0.774 10 A CB 0.925 19.542 19.000 -0.637 0.000 1.198 10 A HN 0.627 nan 8.150 nan 0.000 0.465 11 I N 3.198 123.705 120.570 -0.104 0.000 2.337 11 I HA 0.126 4.297 4.170 0.001 0.000 0.291 11 I C 0.464 176.583 176.117 0.003 0.000 1.046 11 I CA -0.151 61.148 61.300 -0.003 0.000 1.324 11 I CB 0.862 38.884 38.000 0.037 0.000 1.409 11 I HN 0.652 nan 8.210 nan 0.000 0.494 12 K N 7.344 127.766 120.400 0.037 0.000 2.149 12 K HA 0.169 4.489 4.320 0.001 0.000 0.245 12 K C -1.597 175.015 176.600 0.020 0.000 1.024 12 K CA -1.283 55.010 56.287 0.010 0.000 0.899 12 K CB 0.192 32.742 32.500 0.083 0.000 1.038 12 K HN 0.220 nan 8.250 nan 0.000 0.496 13 P HA -0.233 nan 4.420 nan 0.000 0.217 13 P C 0.479 177.842 177.300 0.106 0.000 1.148 13 P CA 1.455 64.561 63.100 0.010 0.000 0.828 13 P CB 0.069 31.741 31.700 -0.048 0.000 0.783 14 D N -1.157 119.359 120.400 0.194 0.000 2.117 14 D HA -0.096 4.545 4.640 0.001 0.000 0.198 14 D C 2.255 178.621 176.300 0.109 0.000 0.982 14 D CA 1.613 55.721 54.000 0.180 0.000 0.828 14 D CB -1.606 39.327 40.800 0.223 0.000 0.967 14 D HN 0.129 nan 8.370 nan 0.000 0.464 15 G N 1.167 110.029 108.800 0.104 0.000 2.446 15 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 15 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 15 G C 1.912 176.838 174.900 0.043 0.000 1.168 15 G CA 1.655 46.790 45.100 0.058 0.000 0.771 15 G HN 0.302 nan 8.290 nan 0.000 0.551 16 V N 0.425 120.386 119.914 0.078 0.000 2.295 16 V HA -0.198 3.922 4.120 0.001 0.000 0.246 16 V C 2.959 179.098 176.094 0.075 0.000 1.049 16 V CA 1.945 64.307 62.300 0.103 0.000 1.024 16 V CB -0.504 31.433 31.823 0.190 0.000 0.648 16 V HN 0.313 nan 8.190 nan 0.000 0.447 17 Q N -0.008 119.837 119.800 0.075 0.000 2.170 17 Q HA -0.116 4.224 4.340 0.001 0.000 0.203 17 Q C 2.192 178.213 176.000 0.035 0.000 0.976 17 Q CA 1.236 57.076 55.803 0.061 0.000 0.858 17 Q CB -0.216 28.563 28.738 0.069 0.000 0.907 17 Q HN 0.600 nan 8.270 nan 0.000 0.433 18 R N -0.489 120.024 120.500 0.022 0.000 2.334 18 R HA 0.133 4.474 4.340 0.001 0.000 0.220 18 R C 0.662 176.936 176.300 -0.042 0.000 0.917 18 R CA 0.437 56.535 56.100 -0.005 0.000 1.073 18 R CB 0.265 30.562 30.300 -0.004 0.000 1.056 18 R HN 0.261 nan 8.270 nan 0.000 0.506 19 G N 1.504 110.285 108.800 -0.032 0.000 2.295 19 G HA2 -0.249 3.711 3.960 0.001 0.000 0.287 19 G HA3 -0.249 3.711 3.960 0.001 0.000 0.287 19 G C 0.287 175.126 174.900 -0.102 0.000 1.055 19 G CA -0.057 45.012 45.100 -0.051 0.000 0.922 19 G HN 0.343 nan 8.290 nan 0.000 0.503 20 L N -0.521 120.630 121.223 -0.119 0.000 2.769 20 L HA 0.173 4.513 4.340 0.001 0.000 0.240 20 L C 2.394 179.205 176.870 -0.098 0.000 1.163 20 L CA -0.267 54.453 54.840 -0.200 0.000 0.962 20 L CB 0.432 42.305 42.059 -0.309 0.000 1.258 20 L HN 0.219 nan 8.230 nan 0.000 0.513 21 V N 0.521 120.410 119.914 -0.042 0.000 2.261 21 V HA -0.196 3.924 4.120 0.001 0.000 0.246 21 V C 2.563 178.668 176.094 0.017 0.000 1.047 21 V CA 2.355 64.656 62.300 0.002 0.000 1.015 21 V CB -0.962 30.859 31.823 -0.003 0.000 0.642 21 V HN 0.585 nan 8.190 nan 0.000 0.446 22 G N -0.456 108.343 108.800 -0.001 0.000 2.408 22 G HA2 -0.281 3.679 3.960 0.001 0.000 0.217 22 G HA3 -0.281 3.679 3.960 0.001 0.000 0.217 22 G C 1.482 176.405 174.900 0.039 0.000 1.150 22 G CA 0.986 46.101 45.100 0.025 0.000 0.776 22 G HN 0.540 nan 8.290 nan 0.000 0.542 23 E N 0.850 121.049 120.200 -0.001 0.000 2.058 23 E HA -0.130 4.220 4.350 0.001 0.000 0.194 23 E C 2.346 178.993 176.600 0.078 0.000 0.997 23 E CA 1.076 57.485 56.400 0.016 0.000 0.801 23 E CB -0.425 29.218 29.700 -0.095 0.000 0.746 23 E HN 0.505 nan 8.360 nan 0.000 0.450 24 I N 0.045 120.662 120.570 0.077 0.000 2.252 24 I HA -0.232 3.939 4.170 0.001 0.000 0.245 24 I C 2.329 178.582 176.117 0.226 0.000 1.102 24 I CA 1.002 62.398 61.300 0.161 0.000 1.385 24 I CB -0.217 37.869 38.000 0.145 0.000 1.064 24 I HN 0.166 nan 8.210 nan 0.000 0.414 25 I N 0.603 121.295 120.570 0.202 0.000 2.252 25 I HA -0.305 3.865 4.170 0.001 0.000 0.245 25 I C 2.616 178.877 176.117 0.240 0.000 1.102 25 I CA 1.295 62.768 61.300 0.288 0.000 1.385 25 I CB -0.407 37.768 38.000 0.291 0.000 1.064 25 I HN 0.206 nan 8.210 nan 0.000 0.414 26 K N 1.377 121.873 120.400 0.160 0.000 2.063 26 K HA -0.210 4.110 4.320 0.001 0.000 0.208 26 K C 2.297 178.933 176.600 0.059 0.000 1.048 26 K CA 1.483 57.837 56.287 0.111 0.000 0.928 26 K CB -0.046 32.501 32.500 0.078 0.000 0.713 26 K HN 0.217 nan 8.250 nan 0.000 0.442 27 R N -0.639 119.881 120.500 0.034 0.000 2.081 27 R HA -0.124 4.216 4.340 0.001 0.000 0.235 27 R C 2.282 178.447 176.300 -0.224 0.000 1.131 27 R CA 1.777 57.821 56.100 -0.094 0.000 0.960 27 R CB -0.341 29.889 30.300 -0.117 0.000 0.856 27 R HN 0.225 nan 8.270 nan 0.000 0.436 28 F N 0.983 120.764 119.950 -0.283 0.000 2.206 28 F HA -0.089 4.438 4.527 0.000 0.000 0.298 28 F C 2.327 177.963 175.800 -0.274 0.000 1.090 28 F CA 1.187 58.877 58.000 -0.517 0.000 1.323 28 F CB -0.090 37.964 39.000 -1.577 0.000 1.028 28 F HN 0.028 nan 8.300 nan 0.000 0.492 29 E N 0.138 120.395 120.200 0.095 0.000 2.051 29 E HA -0.276 4.074 4.350 0.001 0.000 0.192 29 E C 2.188 178.846 176.600 0.097 0.000 0.991 29 E CA 1.481 58.030 56.400 0.248 0.000 0.799 29 E CB -0.413 29.453 29.700 0.276 0.000 0.748 29 E HN 0.577 nan 8.360 nan 0.000 0.449 30 Q N 1.103 120.913 119.800 0.016 0.000 2.291 30 Q HA -0.142 4.198 4.340 0.001 0.000 0.205 30 Q C 1.837 177.768 176.000 -0.116 0.000 0.970 30 Q CA 1.166 56.948 55.803 -0.035 0.000 0.876 30 Q CB -0.083 28.631 28.738 -0.040 0.000 0.935 30 Q HN -0.076 nan 8.270 nan 0.000 0.455 31 K N 0.685 120.967 120.400 -0.196 0.000 2.283 31 K HA -0.017 4.303 4.320 0.001 0.000 0.202 31 K C 1.075 177.405 176.600 -0.449 0.000 1.048 31 K CA 1.389 57.458 56.287 -0.365 0.000 0.948 31 K CB -0.285 31.900 32.500 -0.524 0.000 0.742 31 K HN 0.502 nan 8.250 nan 0.000 0.458 32 G N -1.336 107.306 108.800 -0.263 0.000 2.179 32 G HA2 -0.202 3.758 3.960 0.001 0.000 0.220 32 G HA3 -0.202 3.758 3.960 0.001 0.000 0.220 32 G C -0.182 174.711 174.900 -0.012 0.000 0.990 32 G CA -0.080 44.920 45.100 -0.166 0.000 0.646 32 G HN 0.130 nan 8.290 nan 0.000 0.517 33 F N 1.218 121.303 119.950 0.226 0.000 2.471 33 F HA 0.548 5.076 4.527 0.000 0.000 0.353 33 F C 1.181 177.314 175.800 0.555 0.000 1.113 33 F CA -0.771 57.468 58.000 0.397 0.000 1.262 33 F CB 0.672 39.938 39.000 0.442 0.000 1.146 33 F HN 0.131 nan 8.300 nan 0.000 0.578 34 R N 3.185 124.074 120.500 0.648 0.000 2.221 34 R HA 0.423 4.764 4.340 0.001 0.000 0.327 34 R C -1.020 175.381 176.300 0.167 0.000 1.033 34 R CA -0.996 55.313 56.100 0.348 0.000 0.887 34 R CB 0.619 30.971 30.300 0.087 0.000 1.057 34 R HN 0.621 nan 8.270 nan 0.000 0.455 35 L N 5.970 127.115 121.223 -0.131 0.000 2.418 35 L HA 0.058 4.398 4.340 0.001 0.000 0.274 35 L C 0.108 176.821 176.870 -0.262 0.000 1.135 35 L CA 0.587 54.986 54.840 -0.736 0.000 0.870 35 L CB 1.467 43.048 42.059 -0.796 0.000 1.154 35 L HN 0.650 nan 8.230 nan 0.000 0.462 36 V N 4.601 124.304 119.914 -0.353 0.000 3.085 36 V HA 0.496 4.617 4.120 0.001 0.000 0.245 36 V C 0.702 176.651 176.094 -0.241 0.000 1.114 36 V CA 0.737 62.931 62.300 -0.177 0.000 1.108 36 V CB -0.161 31.552 31.823 -0.182 0.000 0.798 36 V HN 0.894 nan 8.190 nan 0.000 0.471 37 A N 0.214 122.784 122.820 -0.417 0.000 2.574 37 A HA 0.883 5.204 4.320 0.001 0.000 0.297 37 A C -1.118 176.277 177.584 -0.315 0.000 1.062 37 A CA -0.384 51.372 52.037 -0.467 0.000 0.686 37 A CB 2.210 20.561 19.000 -1.082 0.000 1.285 37 A HN 0.185 nan 8.150 nan 0.000 0.403 38 M N 2.278 121.879 119.600 0.001 0.000 2.333 38 M HA 0.494 4.974 4.480 0.001 0.000 0.286 38 M C -1.788 174.680 176.300 0.280 0.000 1.113 38 M CA -0.287 55.107 55.300 0.157 0.000 0.959 38 M CB 1.732 34.327 32.600 -0.008 0.000 1.776 38 M HN 0.890 nan 8.290 nan 0.000 0.492 39 K N 2.609 123.207 120.400 0.329 0.000 2.522 39 K HA 0.667 4.988 4.320 0.001 0.000 0.275 39 K C -2.176 174.577 176.600 0.255 0.000 1.006 39 K CA -0.809 55.623 56.287 0.241 0.000 0.890 39 K CB 2.444 35.054 32.500 0.183 0.000 1.475 39 K HN 0.541 nan 8.250 nan 0.000 0.441 40 F N 2.574 122.549 119.950 0.041 0.000 2.539 40 F HA 0.559 5.086 4.527 0.000 0.000 0.328 40 F C -1.537 174.273 175.800 0.017 0.000 1.148 40 F CA -0.694 57.322 58.000 0.027 0.000 0.940 40 F CB 1.222 40.234 39.000 0.020 0.000 1.194 40 F HN 0.640 nan 8.300 nan 0.000 0.438 41 L N 3.462 124.456 121.223 -0.382 0.000 2.622 41 L HA 0.627 4.968 4.340 0.001 0.000 0.258 41 L C -1.560 175.109 176.870 -0.334 0.000 0.996 41 L CA -1.225 53.427 54.840 -0.313 0.000 0.858 41 L CB 2.120 44.088 42.059 -0.152 0.000 1.449 41 L HN 0.642 nan 8.230 nan 0.000 0.411 42 R N 2.137 122.479 120.500 -0.263 0.000 2.220 42 R HA 0.654 4.994 4.340 0.001 0.000 0.340 42 R C -0.241 175.967 176.300 -0.153 0.000 1.076 42 R CA 0.015 56.002 56.100 -0.189 0.000 0.920 42 R CB 1.021 31.228 30.300 -0.155 0.000 1.062 42 R HN 0.888 nan 8.270 nan 0.000 0.469 43 A N 3.576 126.331 122.820 -0.108 0.000 2.440 43 A HA 0.170 4.491 4.320 0.001 0.000 0.251 43 A C 0.350 177.863 177.584 -0.119 0.000 1.089 43 A CA -0.177 51.768 52.037 -0.153 0.000 0.779 43 A CB 0.418 19.401 19.000 -0.029 0.000 1.022 43 A HN 0.907 nan 8.150 nan 0.000 0.492 44 S N 1.864 117.474 115.700 -0.150 0.000 2.584 44 S HA 0.099 4.570 4.470 0.001 0.000 0.270 44 S C 0.737 175.311 174.600 -0.042 0.000 1.346 44 S CA 0.306 58.453 58.200 -0.088 0.000 1.018 44 S CB 0.543 63.687 63.200 -0.093 0.000 0.899 44 S HN 0.725 nan 8.310 nan 0.000 0.542 45 E N 1.360 121.540 120.200 -0.034 0.000 2.085 45 E HA -0.221 4.129 4.350 0.001 0.000 0.194 45 E C 1.880 178.476 176.600 -0.006 0.000 0.994 45 E CA 1.945 58.332 56.400 -0.022 0.000 0.801 45 E CB -0.212 29.475 29.700 -0.023 0.000 0.743 45 E HN 0.832 nan 8.360 nan 0.000 0.453 46 E N -0.172 120.024 120.200 -0.006 0.000 2.077 46 E HA -0.217 4.133 4.350 0.001 0.000 0.193 46 E C 1.925 178.514 176.600 -0.017 0.000 0.989 46 E CA 1.347 57.746 56.400 -0.000 0.000 0.800 46 E CB -0.334 29.359 29.700 -0.012 0.000 0.746 46 E HN 0.324 nan 8.360 nan 0.000 0.452 47 H N 0.293 119.265 119.070 -0.163 0.000 2.352 47 H HA -0.054 4.502 4.556 0.000 0.000 0.299 47 H C 1.764 176.951 175.328 -0.235 0.000 1.097 47 H CA 1.595 57.472 56.048 -0.285 0.000 1.311 47 H CB -0.120 29.377 29.762 -0.442 0.000 1.377 47 H HN 0.076 nan 8.280 nan 0.000 0.504 48 L N -0.030 121.149 121.223 -0.073 0.000 2.093 48 L HA -0.140 4.200 4.340 0.001 0.000 0.208 48 L C 2.453 179.402 176.870 0.132 0.000 1.085 48 L CA 1.360 56.212 54.840 0.020 0.000 0.755 48 L CB -0.279 41.827 42.059 0.079 0.000 0.904 48 L HN 0.231 nan 8.230 nan 0.000 0.435 49 K N -0.531 119.939 120.400 0.117 0.000 2.103 49 K HA -0.196 4.124 4.320 0.001 0.000 0.207 49 K C 2.266 178.984 176.600 0.197 0.000 1.048 49 K CA 1.084 57.543 56.287 0.287 0.000 0.930 49 K CB -0.092 32.562 32.500 0.257 0.000 0.716 49 K HN 0.253 nan 8.250 nan 0.000 0.444 50 Q N -0.073 119.736 119.800 0.015 0.000 2.079 50 Q HA -0.188 4.152 4.340 0.001 0.000 0.200 50 Q C 2.102 178.053 176.000 -0.082 0.000 0.974 50 Q CA 1.614 57.375 55.803 -0.070 0.000 0.840 50 Q CB -0.462 28.164 28.738 -0.187 0.000 0.898 50 Q HN 0.499 nan 8.270 nan 0.000 0.430 51 H N -0.552 118.374 119.070 -0.239 0.000 2.319 51 H HA -0.167 4.389 4.556 0.001 0.000 0.299 51 H C 0.404 175.641 175.328 -0.152 0.000 1.092 51 H CA 1.664 57.561 56.048 -0.252 0.000 1.302 51 H CB -0.014 29.562 29.762 -0.310 0.000 1.373 51 H HN 0.152 nan 8.280 nan 0.000 0.497 52 Y N -0.578 119.813 120.300 0.152 0.000 2.683 52 Y HA 0.142 4.692 4.550 0.000 0.000 0.297 52 Y C 1.436 177.452 175.900 0.193 0.000 1.147 52 Y CA -0.430 57.794 58.100 0.206 0.000 1.274 52 Y CB -0.248 38.455 38.460 0.405 0.000 1.143 52 Y HN 0.267 nan 8.280 nan 0.000 0.527 53 I N 0.608 121.285 120.570 0.177 0.000 2.248 53 I HA -0.306 3.864 4.170 0.001 0.000 0.248 53 I C 1.573 177.675 176.117 -0.026 0.000 1.107 53 I CA 1.681 63.012 61.300 0.052 0.000 1.373 53 I CB -0.143 37.858 38.000 0.001 0.000 1.055 53 I HN 0.133 nan 8.210 nan 0.000 0.418 54 D N -0.063 120.352 120.400 0.026 0.000 2.309 54 D HA -0.105 4.536 4.640 0.001 0.000 0.212 54 D C 1.884 178.170 176.300 -0.024 0.000 0.968 54 D CA 1.120 55.124 54.000 0.007 0.000 0.882 54 D CB -0.120 40.710 40.800 0.050 0.000 0.918 54 D HN 0.389 nan 8.370 nan 0.000 0.503 55 L N 0.329 121.545 121.223 -0.012 0.000 2.640 55 L HA 0.134 4.474 4.340 0.001 0.000 0.230 55 L C 2.069 178.633 176.870 -0.511 0.000 1.123 55 L CA -0.122 54.655 54.840 -0.105 0.000 0.900 55 L CB 0.010 42.145 42.059 0.128 0.000 1.146 55 L HN -0.019 nan 8.230 nan 0.000 0.484 56 K N -0.265 119.652 120.400 -0.805 0.000 2.218 56 K HA -0.201 4.119 4.320 0.001 0.000 0.205 56 K C 0.654 176.740 176.600 -0.858 0.000 1.046 56 K CA 1.783 57.159 56.287 -1.519 0.000 0.933 56 K CB -0.056 31.926 32.500 -0.864 0.000 0.728 56 K HN 0.214 nan 8.250 nan 0.000 0.454 57 D N 0.338 120.457 120.400 -0.468 0.000 2.350 57 D HA 0.035 4.675 4.640 0.001 0.000 0.213 57 D C 0.173 176.329 176.300 -0.241 0.000 1.031 57 D CA 0.173 54.007 54.000 -0.276 0.000 0.861 57 D CB 0.205 40.897 40.800 -0.181 0.000 0.926 57 D HN 0.131 nan 8.370 nan 0.000 0.520 58 R N 1.550 121.846 120.500 -0.341 0.000 2.641 58 R HA 0.115 4.456 4.340 0.001 0.000 0.269 58 R C -1.390 174.699 176.300 -0.352 0.000 1.074 58 R CA -1.116 54.736 56.100 -0.412 0.000 1.133 58 R CB 0.057 29.861 30.300 -0.826 0.000 1.029 58 R HN -0.021 nan 8.270 nan 0.000 0.488 59 P HA -0.110 nan 4.420 nan 0.000 0.221 59 P C 0.928 178.243 177.300 0.026 0.000 1.150 59 P CA 1.259 64.338 63.100 -0.036 0.000 0.800 59 P CB -0.065 31.665 31.700 0.050 0.000 0.787 60 F N -3.299 116.701 119.950 0.084 0.000 2.789 60 F HA 0.229 4.756 4.527 0.000 0.000 0.300 60 F C 1.903 177.763 175.800 0.099 0.000 1.132 60 F CA -0.772 57.269 58.000 0.068 0.000 1.404 60 F CB -1.564 37.456 39.000 0.035 0.000 1.114 60 F HN -0.270 nan 8.300 nan 0.000 0.584 61 F N 3.375 123.149 119.950 -0.294 0.000 2.065 61 F HA -0.052 4.475 4.527 0.001 0.000 0.298 61 F C -0.675 175.130 175.800 0.008 0.000 1.112 61 F CA 1.656 59.562 58.000 -0.156 0.000 1.212 61 F CB -1.673 37.195 39.000 -0.219 0.000 0.975 61 F HN -0.082 nan 8.300 nan 0.000 0.476 62 P HA -0.069 nan 4.420 nan 0.000 0.216 62 P C 1.814 179.078 177.300 -0.059 0.000 1.153 62 P CA 2.163 65.213 63.100 -0.083 0.000 0.848 62 P CB -0.602 31.124 31.700 0.043 0.000 0.787 63 G N 0.438 109.255 108.800 0.028 0.000 2.446 63 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 63 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 63 G C 1.483 176.441 174.900 0.097 0.000 1.168 63 G CA 0.876 46.014 45.100 0.064 0.000 0.771 63 G HN 0.236 nan 8.290 nan 0.000 0.551 64 L N 0.860 122.145 121.223 0.104 0.000 2.012 64 L HA -0.064 4.276 4.340 0.001 0.000 0.210 64 L C 2.935 179.846 176.870 0.069 0.000 1.073 64 L CA 1.683 56.615 54.840 0.153 0.000 0.748 64 L CB -0.768 41.348 42.059 0.094 0.000 0.891 64 L HN 0.097 nan 8.230 nan 0.000 0.431 65 V N 0.033 119.855 119.914 -0.153 0.000 2.295 65 V HA -0.276 3.845 4.120 0.001 0.000 0.246 65 V C 2.730 178.797 176.094 -0.045 0.000 1.049 65 V CA 1.926 64.135 62.300 -0.152 0.000 1.024 65 V CB -0.832 30.762 31.823 -0.380 0.000 0.648 65 V HN 0.423 nan 8.190 nan 0.000 0.447 66 K N -0.060 120.329 120.400 -0.019 0.000 2.063 66 K HA -0.205 4.115 4.320 0.001 0.000 0.208 66 K C 2.080 178.727 176.600 0.078 0.000 1.048 66 K CA 1.963 58.263 56.287 0.023 0.000 0.928 66 K CB -0.988 31.532 32.500 0.033 0.000 0.713 66 K HN 0.708 nan 8.250 nan 0.000 0.442 67 Y N 0.952 121.253 120.300 0.002 0.000 2.200 67 Y HA -0.094 4.456 4.550 0.000 0.000 0.290 67 Y C 1.931 177.856 175.900 0.042 0.000 1.137 67 Y CA 1.326 59.439 58.100 0.022 0.000 1.163 67 Y CB -0.232 38.244 38.460 0.026 0.000 0.988 67 Y HN -0.152 nan 8.280 nan 0.000 0.518 68 M N 0.974 120.389 119.600 -0.308 0.000 2.279 68 M HA -0.199 4.282 4.480 0.001 0.000 0.264 68 M C 1.794 178.002 176.300 -0.153 0.000 1.062 68 M CA 1.331 56.425 55.300 -0.342 0.000 1.099 68 M CB -1.217 31.336 32.600 -0.078 0.000 1.394 68 M HN 0.572 nan 8.290 nan 0.000 0.426 69 N N 0.207 118.858 118.700 -0.082 0.000 2.353 69 N HA -0.051 4.689 4.740 0.001 0.000 0.185 69 N C 1.256 176.738 175.510 -0.047 0.000 1.098 69 N CA 0.715 53.732 53.050 -0.054 0.000 0.872 69 N CB 0.386 38.852 38.487 -0.035 0.000 0.970 69 N HN 0.310 nan 8.380 nan 0.000 0.467 70 S N -1.047 114.632 115.700 -0.034 0.000 2.561 70 S HA 0.241 4.711 4.470 0.001 0.000 0.225 70 S C 0.765 175.361 174.600 -0.006 0.000 0.977 70 S CA 0.173 58.377 58.200 0.005 0.000 0.926 70 S CB 0.319 63.560 63.200 0.069 0.000 0.769 70 S HN 0.303 nan 8.310 nan 0.000 0.533 71 G N 1.028 109.802 108.800 -0.043 0.000 2.576 71 G HA2 0.553 4.513 3.960 0.001 0.000 0.290 71 G HA3 0.553 4.513 3.960 0.001 0.000 0.290 71 G C -3.506 171.328 174.900 -0.110 0.000 1.442 71 G CA -1.291 43.781 45.100 -0.047 0.000 0.792 71 G HN 0.054 nan 8.290 nan 0.000 0.491 72 P HA 0.373 nan 4.420 nan 0.000 0.269 72 P C 0.109 177.273 177.300 -0.228 0.000 1.215 72 P CA -0.036 62.846 63.100 -0.363 0.000 0.780 72 P CB 1.432 32.632 31.700 -0.833 0.000 0.898 73 V N -0.528 119.251 119.914 -0.226 0.000 2.919 73 V HA 0.538 4.658 4.120 0.001 0.000 0.316 73 V C -0.274 175.823 176.094 0.005 0.000 1.077 73 V CA -1.053 61.202 62.300 -0.074 0.000 0.977 73 V CB 1.926 33.715 31.823 -0.057 0.000 1.039 73 V HN 0.223 nan 8.190 nan 0.000 0.441 74 V N 2.907 122.881 119.914 0.101 0.000 2.333 74 V HA 0.720 4.841 4.120 0.001 0.000 0.274 74 V C 0.733 176.816 176.094 -0.019 0.000 1.028 74 V CA 0.130 62.525 62.300 0.159 0.000 0.851 74 V CB 0.717 32.646 31.823 0.177 0.000 1.000 74 V HN 1.277 nan 8.190 nan 0.000 0.456 75 A N 7.227 130.053 122.820 0.010 0.000 2.301 75 A HA 0.920 5.240 4.320 0.001 0.000 0.298 75 A C -0.348 177.357 177.584 0.203 0.000 1.185 75 A CA -0.380 51.622 52.037 -0.059 0.000 0.830 75 A CB 0.576 19.596 19.000 0.034 0.000 1.112 75 A HN 0.823 nan 8.150 nan 0.000 0.508 76 M N 1.910 121.498 119.600 -0.020 0.000 2.550 76 M HA 0.447 4.927 4.480 0.001 0.000 0.292 76 M C -1.289 174.952 176.300 -0.099 0.000 1.221 76 M CA -0.624 54.656 55.300 -0.033 0.000 0.873 76 M CB 2.640 35.163 32.600 -0.129 0.000 1.727 76 M HN 0.292 nan 8.290 nan 0.000 0.459 77 V N 1.223 120.944 119.914 -0.322 0.000 2.409 77 V HA 0.459 4.580 4.120 0.001 0.000 0.291 77 V C -1.527 174.316 176.094 -0.418 0.000 1.020 77 V CA -0.469 61.677 62.300 -0.255 0.000 0.848 77 V CB 1.028 32.653 31.823 -0.330 0.000 0.990 77 V HN 0.770 nan 8.190 nan 0.000 0.430 78 W N 2.372 123.578 121.300 -0.156 0.000 2.606 78 W HA 0.659 5.319 4.660 0.000 0.000 0.332 78 W C 0.162 176.620 176.519 -0.102 0.000 1.052 78 W CA -0.403 56.867 57.345 -0.126 0.000 1.223 78 W CB 1.408 30.740 29.460 -0.213 0.000 1.383 78 W HN 0.527 nan 8.180 nan 0.000 0.524 79 E N 1.734 122.055 120.200 0.203 0.000 2.238 79 E HA 0.738 5.088 4.350 0.001 0.000 0.267 79 E C -0.207 176.570 176.600 0.295 0.000 0.887 79 E CA -0.640 55.846 56.400 0.144 0.000 0.769 79 E CB 1.857 31.599 29.700 0.069 0.000 1.187 79 E HN 0.667 nan 8.360 nan 0.000 0.416 80 G N 2.011 110.965 108.800 0.257 0.000 2.328 80 G HA2 0.173 4.133 3.960 0.001 0.000 0.299 80 G HA3 0.173 4.133 3.960 0.001 0.000 0.299 80 G C -1.706 173.422 174.900 0.380 0.000 1.435 80 G CA -0.923 44.473 45.100 0.493 0.000 0.865 80 G HN 0.537 nan 8.290 nan 0.000 0.601 81 L N 0.917 122.432 121.223 0.487 0.000 2.534 81 L HA 0.366 4.707 4.340 0.001 0.000 0.271 81 L C 1.033 178.092 176.870 0.315 0.000 1.178 81 L CA 1.096 56.142 54.840 0.344 0.000 0.907 81 L CB -0.796 41.511 42.059 0.415 0.000 1.164 81 L HN 0.792 nan 8.230 nan 0.000 0.482 82 N N 1.744 120.557 118.700 0.189 0.000 2.725 82 N HA -0.245 4.496 4.740 0.001 0.000 0.249 82 N C 0.975 176.560 175.510 0.125 0.000 1.103 82 N CA 0.742 53.878 53.050 0.143 0.000 0.707 82 N CB -1.025 37.546 38.487 0.141 0.000 1.043 82 N HN 0.523 nan 8.380 nan 0.000 0.553 83 V N -0.694 119.246 119.914 0.043 0.000 2.490 83 V HA -0.204 3.917 4.120 0.001 0.000 0.250 83 V C 1.811 177.825 176.094 -0.133 0.000 1.061 83 V CA 2.133 64.275 62.300 -0.264 0.000 1.064 83 V CB -0.026 31.493 31.823 -0.508 0.000 0.670 83 V HN 0.366 nan 8.190 nan 0.000 0.461 84 V N 0.127 120.026 119.914 -0.024 0.000 2.244 84 V HA -0.211 3.909 4.120 0.001 0.000 0.244 84 V C 2.510 178.617 176.094 0.022 0.000 1.042 84 V CA 2.452 64.758 62.300 0.010 0.000 1.006 84 V CB -0.771 31.073 31.823 0.035 0.000 0.641 84 V HN 0.532 nan 8.190 nan 0.000 0.446 85 K N 0.353 120.775 120.400 0.036 0.000 2.026 85 K HA -0.140 4.180 4.320 0.001 0.000 0.208 85 K C 2.170 178.798 176.600 0.045 0.000 1.048 85 K CA 2.227 58.538 56.287 0.040 0.000 0.929 85 K CB -1.013 31.514 32.500 0.046 0.000 0.713 85 K HN 0.483 nan 8.250 nan 0.000 0.439 86 T N -0.319 114.279 114.554 0.074 0.000 2.746 86 T HA -0.079 4.271 4.350 0.001 0.000 0.267 86 T C 1.723 176.464 174.700 0.068 0.000 1.039 86 T CA 1.432 63.596 62.100 0.107 0.000 1.142 86 T CB -0.754 68.269 68.868 0.258 0.000 0.866 86 T HN 0.495 nan 8.240 nan 0.000 0.444 87 G N 1.880 110.706 108.800 0.044 0.000 2.491 87 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 87 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 87 G C 1.733 176.661 174.900 0.048 0.000 1.180 87 G CA 0.479 45.623 45.100 0.073 0.000 0.774 87 G HN 0.347 nan 8.290 nan 0.000 0.562 88 R N -0.113 120.405 120.500 0.030 0.000 2.096 88 R HA -0.093 4.248 4.340 0.001 0.000 0.240 88 R C 2.734 179.036 176.300 0.004 0.000 1.139 88 R CA 1.451 57.560 56.100 0.015 0.000 0.952 88 R CB -0.952 29.357 30.300 0.015 0.000 0.854 88 R HN 0.367 nan 8.270 nan 0.000 0.436 89 V N 1.385 121.299 119.914 -0.001 0.000 2.295 89 V HA -0.278 3.842 4.120 0.001 0.000 0.246 89 V C 2.461 178.530 176.094 -0.042 0.000 1.049 89 V CA 1.852 64.142 62.300 -0.016 0.000 1.024 89 V CB -0.428 31.388 31.823 -0.012 0.000 0.648 89 V HN 0.311 nan 8.190 nan 0.000 0.447 90 M N -0.642 118.915 119.600 -0.071 0.000 2.159 90 M HA -0.152 4.328 4.480 0.001 0.000 0.263 90 M C 2.073 178.322 176.300 -0.085 0.000 1.063 90 M CA 1.859 57.077 55.300 -0.137 0.000 1.110 90 M CB -0.425 31.989 32.600 -0.310 0.000 1.374 90 M HN 0.284 nan 8.290 nan 0.000 0.411 91 L N -0.625 120.584 121.223 -0.023 0.000 2.109 91 L HA 0.114 4.455 4.340 0.001 0.000 0.207 91 L C 1.299 178.174 176.870 0.009 0.000 1.086 91 L CA 0.509 55.364 54.840 0.024 0.000 0.760 91 L CB -1.246 40.843 42.059 0.050 0.000 0.910 91 L HN 0.528 nan 8.230 nan 0.000 0.437 92 G N 0.073 108.869 108.800 -0.007 0.000 2.660 92 G HA2 -0.156 3.804 3.960 0.001 0.000 0.247 92 G HA3 -0.156 3.804 3.960 0.001 0.000 0.247 92 G C -0.628 174.274 174.900 0.003 0.000 1.328 92 G CA -0.849 44.245 45.100 -0.010 0.000 0.884 92 G HN 0.059 nan 8.290 nan 0.000 0.531 93 E N -0.124 120.076 120.200 0.000 0.000 2.408 93 E HA 0.293 4.643 4.350 0.001 0.000 0.259 93 E C 1.953 178.560 176.600 0.013 0.000 1.110 93 E CA 0.429 56.832 56.400 0.006 0.000 0.929 93 E CB 0.282 29.981 29.700 -0.000 0.000 0.971 93 E HN 0.570 nan 8.360 nan 0.000 0.438 94 T N 1.217 115.781 114.554 0.018 0.000 2.653 94 T HA -0.235 4.115 4.350 0.001 0.000 0.268 94 T C 0.968 175.670 174.700 0.003 0.000 1.035 94 T CA 1.653 63.766 62.100 0.021 0.000 1.154 94 T CB -0.223 68.656 68.868 0.018 0.000 0.862 94 T HN 0.337 nan 8.240 nan 0.000 0.441 95 N N 1.929 120.622 118.700 -0.011 0.000 2.408 95 N HA 0.151 4.892 4.740 0.001 0.000 0.257 95 N C -2.174 173.329 175.510 -0.012 0.000 1.064 95 N CA -2.312 50.724 53.050 -0.023 0.000 0.952 95 N CB 1.539 40.009 38.487 -0.029 0.000 1.093 95 N HN -0.084 nan 8.380 nan 0.000 0.490 96 P HA -0.138 nan 4.420 nan 0.000 0.218 96 P C 0.678 177.971 177.300 -0.012 0.000 1.146 96 P CA 1.232 64.331 63.100 -0.002 0.000 0.813 96 P CB 0.128 31.832 31.700 0.006 0.000 0.778 97 A N -0.206 122.604 122.820 -0.016 0.000 2.024 97 A HA -0.188 4.132 4.320 0.001 0.000 0.220 97 A C 1.636 179.210 177.584 -0.017 0.000 1.164 97 A CA 1.863 53.890 52.037 -0.017 0.000 0.643 97 A CB -0.996 17.994 19.000 -0.018 0.000 0.806 97 A HN 0.128 nan 8.150 nan 0.000 0.451 98 D N -0.329 120.061 120.400 -0.016 0.000 2.349 98 D HA 0.125 4.765 4.640 0.001 0.000 0.214 98 D C -0.089 176.201 176.300 -0.017 0.000 1.063 98 D CA 0.198 54.189 54.000 -0.015 0.000 0.847 98 D CB 0.256 41.049 40.800 -0.011 0.000 0.933 98 D HN 0.232 nan 8.370 nan 0.000 0.513 99 S N 1.609 117.297 115.700 -0.020 0.000 2.523 99 S HA 0.182 4.652 4.470 0.001 0.000 0.275 99 S C 0.534 175.111 174.600 -0.038 0.000 1.281 99 S CA -0.638 57.547 58.200 -0.025 0.000 1.050 99 S CB 1.662 64.850 63.200 -0.020 0.000 0.937 99 S HN -0.070 nan 8.310 nan 0.000 0.492 100 K N 2.764 123.138 120.400 -0.043 0.000 2.237 100 K HA 0.288 4.608 4.320 0.001 0.000 0.270 100 K C -2.618 173.938 176.600 -0.074 0.000 1.015 100 K CA -2.388 53.868 56.287 -0.052 0.000 0.949 100 K CB -0.195 32.276 32.500 -0.048 0.000 0.976 100 K HN 0.283 nan 8.250 nan 0.000 0.472 101 P HA -0.030 nan 4.420 nan 0.000 0.264 101 P C 0.733 177.967 177.300 -0.110 0.000 1.183 101 P CA 0.869 63.906 63.100 -0.104 0.000 0.763 101 P CB 0.429 32.077 31.700 -0.085 0.000 0.807 102 G N 1.307 110.018 108.800 -0.147 0.000 2.279 102 G HA2 -0.218 3.742 3.960 0.001 0.000 0.223 102 G HA3 -0.218 3.742 3.960 0.001 0.000 0.223 102 G C 0.406 175.221 174.900 -0.142 0.000 1.015 102 G CA 0.243 45.261 45.100 -0.138 0.000 0.621 102 G HN 0.825 nan 8.290 nan 0.000 0.506 103 T N -0.500 113.975 114.554 -0.130 0.000 2.828 103 T HA 0.672 5.022 4.350 0.001 0.000 0.290 103 T C 1.777 176.401 174.700 -0.126 0.000 1.019 103 T CA 0.029 62.065 62.100 -0.108 0.000 1.031 103 T CB 1.452 70.277 68.868 -0.072 0.000 1.001 103 T HN 0.289 nan 8.240 nan 0.000 0.531 104 I N 0.800 121.345 120.570 -0.041 0.000 2.127 104 I HA -0.165 4.005 4.170 0.001 0.000 0.241 104 I C 3.099 179.265 176.117 0.081 0.000 1.075 104 I CA 1.496 62.844 61.300 0.080 0.000 1.334 104 I CB -0.321 37.781 38.000 0.170 0.000 1.040 104 I HN 0.681 nan 8.210 nan 0.000 0.405 105 R N 0.480 121.014 120.500 0.057 0.000 2.115 105 R HA -0.057 4.283 4.340 0.001 0.000 0.230 105 R C 2.418 178.713 176.300 -0.009 0.000 1.111 105 R CA 1.200 57.335 56.100 0.059 0.000 0.976 105 R CB -0.676 29.654 30.300 0.050 0.000 0.870 105 R HN 0.467 nan 8.270 nan 0.000 0.445 106 G N 1.248 110.011 108.800 -0.063 0.000 2.440 106 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 106 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 106 G C 0.851 175.650 174.900 -0.168 0.000 1.154 106 G CA 1.011 46.053 45.100 -0.097 0.000 0.767 106 G HN 0.208 nan 8.290 nan 0.000 0.552 107 D N -0.318 119.884 120.400 -0.330 0.000 2.194 107 D HA 0.048 4.688 4.640 0.001 0.000 0.204 107 D C 1.471 177.470 176.300 -0.502 0.000 0.964 107 D CA 0.608 54.250 54.000 -0.596 0.000 0.846 107 D CB -0.029 40.072 40.800 -1.166 0.000 0.962 107 D HN 0.390 nan 8.370 nan 0.000 0.490 108 F N -0.294 119.659 119.950 0.005 0.000 2.767 108 F HA 0.200 4.728 4.527 0.000 0.000 0.323 108 F C 0.850 176.659 175.800 0.014 0.000 1.091 108 F CA -0.765 57.242 58.000 0.012 0.000 1.192 108 F CB 0.154 39.167 39.000 0.021 0.000 1.056 108 F HN -0.025 nan 8.300 nan 0.000 0.571 109 C N -1.805 117.586 119.300 0.151 0.000 3.323 109 C HA 0.720 5.180 4.460 0.001 0.000 0.324 109 C C 0.861 175.878 174.990 0.045 0.000 1.428 109 C CA -0.856 58.221 59.018 0.099 0.000 1.368 109 C CB 1.140 28.942 27.740 0.104 0.000 1.731 109 C HN 0.256 nan 8.230 nan 0.000 0.455 110 I N -0.257 120.329 120.570 0.027 0.000 4.033 110 I HA 0.214 4.385 4.170 0.001 0.000 0.296 110 I C 0.727 176.838 176.117 -0.010 0.000 1.210 110 I CA 0.385 61.688 61.300 0.006 0.000 1.341 110 I CB 0.158 38.161 38.000 0.005 0.000 1.369 110 I HN 0.751 nan 8.210 nan 0.000 0.453 111 Q N 0.715 120.503 119.800 -0.020 0.000 2.342 111 Q HA 0.258 4.598 4.340 0.001 0.000 0.267 111 Q C 0.513 176.477 176.000 -0.060 0.000 1.038 111 Q CA -0.238 55.538 55.803 -0.045 0.000 0.832 111 Q CB 3.273 31.975 28.738 -0.059 0.000 1.323 111 Q HN 0.046 nan 8.270 nan 0.000 0.448 112 V N 3.484 123.351 119.914 -0.079 0.000 2.490 112 V HA -0.119 4.002 4.120 0.001 0.000 0.250 112 V C 1.430 177.447 176.094 -0.129 0.000 1.061 112 V CA 2.744 64.986 62.300 -0.097 0.000 1.064 112 V CB -0.353 31.389 31.823 -0.136 0.000 0.670 112 V HN 0.987 nan 8.190 nan 0.000 0.461 113 G N -0.206 108.490 108.800 -0.173 0.000 2.534 113 G HA2 -0.077 3.883 3.960 0.001 0.000 0.217 113 G HA3 -0.077 3.883 3.960 0.001 0.000 0.217 113 G C 0.969 175.613 174.900 -0.428 0.000 1.128 113 G CA 0.001 44.945 45.100 -0.260 0.000 0.784 113 G HN 0.431 nan 8.290 nan 0.000 0.542 114 R N 0.866 121.217 120.500 -0.249 0.000 2.629 114 R HA 0.142 4.483 4.340 0.001 0.000 0.277 114 R C -0.197 176.106 176.300 0.005 0.000 1.637 114 R CA -0.386 55.605 56.100 -0.183 0.000 1.663 114 R CB 0.245 30.457 30.300 -0.146 0.000 1.228 114 R HN 0.396 nan 8.270 nan 0.000 0.632 115 N N 1.801 120.549 118.700 0.081 0.000 2.273 115 N HA 0.003 4.743 4.740 0.001 0.000 0.231 115 N C 1.160 176.764 175.510 0.157 0.000 1.134 115 N CA -0.148 52.965 53.050 0.104 0.000 0.856 115 N CB -0.353 38.180 38.487 0.077 0.000 1.068 115 N HN 0.628 nan 8.380 nan 0.000 0.510 116 I N -4.013 116.673 120.570 0.193 0.000 3.700 116 I HA -0.359 3.811 4.170 0.001 0.000 0.171 116 I C -0.458 175.752 176.117 0.155 0.000 0.373 116 I CA 1.311 62.716 61.300 0.174 0.000 1.250 116 I CB -1.508 36.575 38.000 0.138 0.000 1.079 116 I HN 0.241 nan 8.210 nan 0.000 0.249 117 I N -0.256 120.414 120.570 0.167 0.000 2.908 117 I HA 0.558 4.728 4.170 0.001 0.000 0.300 117 I C -0.948 175.281 176.117 0.187 0.000 1.385 117 I CA -0.770 60.614 61.300 0.140 0.000 1.004 117 I CB 2.078 40.151 38.000 0.121 0.000 1.309 117 I HN 0.284 nan 8.210 nan 0.000 0.449 118 H N 4.416 123.522 119.070 0.061 0.000 2.572 118 H HA 0.820 5.376 4.556 0.000 0.000 0.359 118 H C -0.880 174.471 175.328 0.038 0.000 1.134 118 H CA -0.269 55.846 56.048 0.113 0.000 1.187 118 H CB 2.077 31.932 29.762 0.156 0.000 1.597 118 H HN 0.705 nan 8.280 nan 0.000 0.524 119 G N 2.152 110.575 108.800 -0.628 0.000 2.591 119 G HA2 0.390 4.350 3.960 0.001 0.000 0.306 119 G HA3 0.390 4.350 3.960 0.001 0.000 0.306 119 G C -1.043 173.558 174.900 -0.499 0.000 1.334 119 G CA -0.894 43.968 45.100 -0.396 0.000 0.981 119 G HN 0.707 nan 8.290 nan 0.000 0.491 120 S N 0.601 116.273 115.700 -0.047 0.000 2.552 120 S HA 0.075 4.545 4.470 0.001 0.000 0.289 120 S C 1.064 175.689 174.600 0.042 0.000 1.304 120 S CA 0.329 58.604 58.200 0.125 0.000 1.063 120 S CB 1.216 64.549 63.200 0.222 0.000 0.848 120 S HN 0.817 nan 8.310 nan 0.000 0.499 121 D N 0.188 120.630 120.400 0.070 0.000 2.348 121 D HA 0.032 4.673 4.640 0.001 0.000 0.211 121 D C 0.522 176.857 176.300 0.057 0.000 0.998 121 D CA 0.211 54.244 54.000 0.056 0.000 0.873 121 D CB -0.041 40.802 40.800 0.072 0.000 0.925 121 D HN 0.454 nan 8.370 nan 0.000 0.524 122 S N -2.068 113.672 115.700 0.067 0.000 2.588 122 S HA 0.335 4.806 4.470 0.001 0.000 0.269 122 S C 0.665 175.303 174.600 0.063 0.000 1.157 122 S CA -0.446 57.788 58.200 0.058 0.000 0.824 122 S CB 1.363 64.594 63.200 0.052 0.000 1.126 122 S HN -0.192 nan 8.310 nan 0.000 0.464 123 V N 1.972 121.918 119.914 0.054 0.000 2.282 123 V HA -0.205 3.915 4.120 0.001 0.000 0.249 123 V C 2.787 178.914 176.094 0.055 0.000 1.057 123 V CA 2.521 64.853 62.300 0.053 0.000 1.032 123 V CB -0.976 30.873 31.823 0.043 0.000 0.645 123 V HN 1.031 nan 8.190 nan 0.000 0.447 124 K N -0.055 120.373 120.400 0.047 0.000 2.063 124 K HA -0.203 4.118 4.320 0.001 0.000 0.208 124 K C 2.331 178.961 176.600 0.050 0.000 1.048 124 K CA 2.004 58.316 56.287 0.042 0.000 0.928 124 K CB -0.256 32.264 32.500 0.034 0.000 0.713 124 K HN 0.439 nan 8.250 nan 0.000 0.442 125 S N 0.448 116.185 115.700 0.062 0.000 2.368 125 S HA -0.122 4.349 4.470 0.001 0.000 0.225 125 S C 2.004 176.666 174.600 0.104 0.000 1.030 125 S CA 1.091 59.336 58.200 0.075 0.000 0.999 125 S CB -0.302 62.955 63.200 0.096 0.000 0.844 125 S HN 0.547 nan 8.310 nan 0.000 0.459 126 A N 1.983 124.875 122.820 0.121 0.000 1.883 126 A HA -0.170 4.150 4.320 0.001 0.000 0.217 126 A C 2.078 179.735 177.584 0.123 0.000 1.186 126 A CA 1.496 53.627 52.037 0.156 0.000 0.624 126 A CB -0.567 18.512 19.000 0.132 0.000 0.822 126 A HN 0.349 nan 8.150 nan 0.000 0.444 127 E N -0.239 120.011 120.200 0.084 0.000 2.077 127 E HA -0.208 4.142 4.350 0.001 0.000 0.193 127 E C 1.984 178.618 176.600 0.057 0.000 0.989 127 E CA 1.548 57.988 56.400 0.066 0.000 0.800 127 E CB -0.353 29.375 29.700 0.047 0.000 0.746 127 E HN 0.760 nan 8.360 nan 0.000 0.452 128 K N 1.048 121.474 120.400 0.044 0.000 2.026 128 K HA -0.172 4.148 4.320 0.001 0.000 0.208 128 K C 2.003 178.613 176.600 0.017 0.000 1.048 128 K CA 1.550 57.849 56.287 0.021 0.000 0.929 128 K CB 0.036 32.539 32.500 0.004 0.000 0.713 128 K HN 0.032 nan 8.250 nan 0.000 0.439 129 E N 0.434 120.652 120.200 0.029 0.000 2.077 129 E HA -0.180 4.170 4.350 0.001 0.000 0.193 129 E C 2.072 178.642 176.600 -0.050 0.000 0.989 129 E CA 1.498 57.886 56.400 -0.021 0.000 0.800 129 E CB -0.102 29.588 29.700 -0.017 0.000 0.746 129 E HN 0.343 nan 8.360 nan 0.000 0.452 130 I N 0.889 121.498 120.570 0.065 0.000 2.179 130 I HA -0.290 3.880 4.170 0.001 0.000 0.242 130 I C 2.383 178.636 176.117 0.226 0.000 1.088 130 I CA 0.915 62.342 61.300 0.211 0.000 1.357 130 I CB -0.226 37.882 38.000 0.181 0.000 1.051 130 I HN 0.015 nan 8.210 nan 0.000 0.409 131 S N 0.858 116.632 115.700 0.123 0.000 2.370 131 S HA -0.205 4.265 4.470 0.001 0.000 0.226 131 S C 1.915 176.552 174.600 0.062 0.000 1.033 131 S CA 1.443 59.696 58.200 0.089 0.000 1.011 131 S CB -0.497 62.729 63.200 0.044 0.000 0.852 131 S HN 0.323 nan 8.310 nan 0.000 0.457 132 L N 0.050 121.281 121.223 0.013 0.000 2.046 132 L HA 0.017 4.357 4.340 0.001 0.000 0.208 132 L C 1.718 178.535 176.870 -0.089 0.000 1.077 132 L CA 1.679 56.456 54.840 -0.105 0.000 0.747 132 L CB -0.667 41.238 42.059 -0.256 0.000 0.896 132 L HN 0.382 nan 8.230 nan 0.000 0.432 133 W N -1.930 119.275 121.300 -0.158 0.000 2.704 133 W HA 0.180 4.840 4.660 0.000 0.000 0.266 133 W C 0.335 176.572 176.519 -0.471 0.000 1.266 133 W CA -0.151 57.026 57.345 -0.281 0.000 1.377 133 W CB 0.043 29.175 29.460 -0.547 0.000 1.082 133 W HN -0.120 nan 8.180 nan 0.000 0.608 134 F N 0.527 120.589 119.950 0.188 0.000 2.546 134 F HA 0.380 4.907 4.527 0.001 0.000 0.320 134 F C 0.377 176.215 175.800 0.064 0.000 1.076 134 F CA -1.585 56.490 58.000 0.125 0.000 0.928 134 F CB 1.185 40.262 39.000 0.128 0.000 1.189 134 F HN -0.553 nan 8.300 nan 0.000 0.465 135 K N 3.001 123.545 120.400 0.240 0.000 2.237 135 K HA 0.208 4.529 4.320 0.001 0.000 0.270 135 K C -1.860 174.827 176.600 0.146 0.000 1.015 135 K CA -1.328 55.044 56.287 0.142 0.000 0.949 135 K CB 0.591 33.146 32.500 0.092 0.000 0.976 135 K HN 0.226 nan 8.250 nan 0.000 0.472 136 P HA -0.237 nan 4.420 nan 0.000 0.218 136 P C 0.801 178.131 177.300 0.050 0.000 1.148 136 P CA 1.189 64.327 63.100 0.064 0.000 0.822 136 P CB 0.144 31.869 31.700 0.042 0.000 0.784 137 E N 0.720 120.952 120.200 0.053 0.000 2.274 137 E HA -0.178 4.172 4.350 0.001 0.000 0.194 137 E C 1.256 177.885 176.600 0.048 0.000 0.996 137 E CA 1.050 57.474 56.400 0.041 0.000 0.840 137 E CB -0.782 28.939 29.700 0.035 0.000 0.772 137 E HN 0.363 nan 8.360 nan 0.000 0.491 138 E N 0.580 120.830 120.200 0.084 0.000 2.482 138 E HA 0.095 4.445 4.350 0.001 0.000 0.196 138 E C 0.264 176.861 176.600 -0.004 0.000 1.047 138 E CA -0.013 56.449 56.400 0.103 0.000 0.869 138 E CB 0.199 30.067 29.700 0.280 0.000 0.836 138 E HN 0.224 nan 8.360 nan 0.000 0.520 139 L N 2.499 123.701 121.223 -0.035 0.000 2.283 139 L HA 0.190 4.530 4.340 0.001 0.000 0.287 139 L C -0.156 176.693 176.870 -0.035 0.000 1.073 139 L CA -0.323 54.459 54.840 -0.096 0.000 0.822 139 L CB 0.950 42.957 42.059 -0.086 0.000 1.186 139 L HN -0.125 nan 8.230 nan 0.000 0.436 140 V N 3.072 122.975 119.914 -0.019 0.000 2.530 140 V HA 0.127 4.247 4.120 0.001 0.000 0.282 140 V C 0.166 176.346 176.094 0.143 0.000 1.048 140 V CA -0.594 61.741 62.300 0.058 0.000 0.997 140 V CB 1.413 33.262 31.823 0.042 0.000 0.987 140 V HN 0.572 nan 8.190 nan 0.000 0.477 141 D N 5.146 125.619 120.400 0.122 0.000 2.317 141 D HA 0.535 5.175 4.640 0.001 0.000 0.234 141 D C -0.657 175.774 176.300 0.219 0.000 1.112 141 D CA 0.247 54.309 54.000 0.102 0.000 0.840 141 D CB 1.375 42.199 40.800 0.039 0.000 1.078 141 D HN 0.630 nan 8.370 nan 0.000 0.486 142 Y N -0.938 119.340 120.300 -0.037 0.000 2.702 142 Y HA 0.382 4.932 4.550 0.001 0.000 0.336 142 Y C -1.431 174.453 175.900 -0.027 0.000 1.203 142 Y CA -1.464 56.620 58.100 -0.026 0.000 1.072 142 Y CB 1.108 39.557 38.460 -0.018 0.000 1.327 142 Y HN 0.037 nan 8.280 nan 0.000 0.456 143 K N 1.936 122.278 120.400 -0.097 0.000 2.213 143 K HA 0.620 4.940 4.320 0.001 0.000 0.270 143 K C -0.868 175.680 176.600 -0.085 0.000 1.002 143 K CA -0.580 55.600 56.287 -0.178 0.000 0.868 143 K CB 1.139 33.587 32.500 -0.086 0.000 1.093 143 K HN 0.785 nan 8.250 nan 0.000 0.454 144 S N 3.286 118.915 115.700 -0.118 0.000 2.533 144 S HA -0.067 4.403 4.470 0.001 0.000 0.282 144 S C 1.316 176.016 174.600 0.166 0.000 1.304 144 S CA -0.725 57.526 58.200 0.085 0.000 1.063 144 S CB 0.842 64.127 63.200 0.141 0.000 0.881 144 S HN 0.888 nan 8.310 nan 0.000 0.493 145 C N 3.595 123.009 119.300 0.190 0.000 2.401 145 C HA -0.157 4.303 4.460 0.001 0.000 0.276 145 C C 2.369 177.499 174.990 0.233 0.000 1.233 145 C CA 1.309 60.439 59.018 0.187 0.000 1.753 145 C CB -1.528 26.314 27.740 0.171 0.000 2.029 145 C HN 0.937 nan 8.230 nan 0.000 0.478 146 A N -1.529 121.440 122.820 0.248 0.000 2.238 146 A HA 0.035 4.355 4.320 0.001 0.000 0.208 146 A C 1.642 179.387 177.584 0.268 0.000 1.177 146 A CA 1.192 53.408 52.037 0.297 0.000 0.804 146 A CB -1.077 18.056 19.000 0.221 0.000 0.823 146 A HN 0.902 nan 8.150 nan 0.000 0.482 147 H N 0.989 120.157 119.070 0.163 0.000 2.289 147 H HA -0.188 4.368 4.556 0.000 0.000 0.294 147 H C 0.954 176.365 175.328 0.137 0.000 1.095 147 H CA 2.356 58.519 56.048 0.191 0.000 1.256 147 H CB 0.054 29.890 29.762 0.123 0.000 1.359 147 H HN 0.372 nan 8.280 nan 0.000 0.487 148 D N -1.034 119.359 120.400 -0.011 0.000 2.371 148 D HA -0.102 4.539 4.640 0.001 0.000 0.221 148 D C 1.098 177.102 176.300 -0.494 0.000 0.986 148 D CA 0.624 54.464 54.000 -0.267 0.000 0.899 148 D CB -0.366 40.227 40.800 -0.346 0.000 0.902 148 D HN 0.614 nan 8.370 nan 0.000 0.530 149 W N -0.347 120.938 121.300 -0.025 0.000 3.114 149 W HA 0.105 4.765 4.660 0.001 0.000 0.279 149 W C 1.781 178.222 176.519 -0.129 0.000 1.277 149 W CA -0.169 57.142 57.345 -0.056 0.000 1.630 149 W CB 0.428 29.869 29.460 -0.031 0.000 1.087 149 W HN -0.214 nan 8.180 nan 0.000 0.637 150 V N -1.481 118.406 119.914 -0.045 0.000 3.263 150 V HA 0.064 4.184 4.120 0.001 0.000 0.248 150 V C -0.440 175.307 176.094 -0.578 0.000 1.145 150 V CA 0.730 62.837 62.300 -0.322 0.000 1.107 150 V CB -0.384 31.203 31.823 -0.394 0.000 0.797 150 V HN -0.124 nan 8.190 nan 0.000 0.467 151 Y N 0.055 120.193 120.300 -0.269 0.000 2.462 151 Y HA 0.487 5.038 4.550 0.000 0.000 0.346 151 Y C 0.625 176.402 175.900 -0.204 0.000 0.976 151 Y CA -1.296 56.645 58.100 -0.265 0.000 1.044 151 Y CB 1.108 39.300 38.460 -0.446 0.000 1.230 151 Y HN 0.051 nan 8.280 nan 0.000 0.455 152 E N 0.000 120.222 120.200 0.037 0.000 2.725 152 E HA 0.000 4.350 4.350 0.001 0.000 0.291 152 E CA 0.000 56.404 56.400 0.006 0.000 0.976 152 E CB 0.000 29.712 29.700 0.019 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440