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 1dpr_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLVDTTEMYL RTIYELEEEG VTPLRARIAE RLEQSGPTVS QTVARMERDG DATA SEQUENCE LVVVASDRSL QMTPTGRTLA TAVMRKHRLA ERLLTDIIGL DINKVHDEAC DATA SEQUENCE RWEHVMSDEV ERRLVKVLKD VSRSPFGNPI PGLD 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.276 176.300 -0.040 0.000 2.045 3 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 3 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 4 L N 0.569 121.767 121.223 -0.042 0.000 3.086 4 L HA 0.352 4.692 4.340 -0.000 0.000 0.274 4 L C 1.675 178.519 176.870 -0.045 0.000 1.184 4 L CA 0.012 54.828 54.840 -0.041 0.000 1.002 4 L CB -0.190 41.846 42.059 -0.039 0.000 1.383 4 L HN 0.247 nan 8.230 nan 0.000 0.582 5 V N -3.177 116.706 119.914 -0.052 0.000 2.488 5 V HA 0.009 4.129 4.120 -0.000 0.000 0.246 5 V C 1.707 177.759 176.094 -0.070 0.000 1.046 5 V CA 1.491 63.764 62.300 -0.045 0.000 1.053 5 V CB -0.648 31.154 31.823 -0.036 0.000 0.679 5 V HN 0.282 nan 8.190 nan 0.000 0.458 6 D N 0.918 121.212 120.400 -0.176 0.000 2.348 6 D HA -0.041 4.599 4.640 -0.000 0.000 0.216 6 D C 2.103 178.263 176.300 -0.233 0.000 0.970 6 D CA 1.608 55.335 54.000 -0.455 0.000 0.889 6 D CB -0.053 40.319 40.800 -0.713 0.000 0.912 6 D HN 0.578 nan 8.370 nan 0.000 0.524 7 T N -0.579 113.942 114.554 -0.054 0.000 2.976 7 T HA -0.082 4.268 4.350 -0.000 0.000 0.257 7 T C 2.140 176.948 174.700 0.179 0.000 1.051 7 T CA 1.438 63.590 62.100 0.087 0.000 1.141 7 T CB -0.223 68.688 68.868 0.071 0.000 0.881 7 T HN 0.293 nan 8.240 nan 0.000 0.461 8 T N 0.895 115.494 114.554 0.075 0.000 2.995 8 T HA 0.043 4.393 4.350 -0.000 0.000 0.269 8 T C 1.529 176.328 174.700 0.166 0.000 1.091 8 T CA 0.782 62.942 62.100 0.101 0.000 1.128 8 T CB -0.357 68.521 68.868 0.017 0.000 0.891 8 T HN 0.368 nan 8.240 nan 0.000 0.492 9 E N -0.207 120.086 120.200 0.155 0.000 2.511 9 E HA 0.175 4.525 4.350 -0.000 0.000 0.196 9 E C 1.705 178.464 176.600 0.264 0.000 1.066 9 E CA 0.222 56.753 56.400 0.219 0.000 0.871 9 E CB -0.066 29.830 29.700 0.326 0.000 0.863 9 E HN 0.554 nan 8.360 nan 0.000 0.520 10 M N -1.334 118.409 119.600 0.238 0.000 2.800 10 M HA 0.016 4.495 4.480 -0.000 0.000 0.257 10 M C 1.238 177.568 176.300 0.051 0.000 1.309 10 M CA 0.414 55.795 55.300 0.135 0.000 1.202 10 M CB 0.259 32.931 32.600 0.121 0.000 1.273 10 M HN 0.128 nan 8.290 nan 0.000 0.528 11 Y N 1.054 121.385 120.300 0.053 0.000 2.070 11 Y HA -0.293 4.257 4.550 -0.000 0.000 0.280 11 Y C 2.167 178.102 175.900 0.059 0.000 1.148 11 Y CA 1.605 59.733 58.100 0.046 0.000 1.125 11 Y CB -0.508 37.973 38.460 0.035 0.000 0.975 11 Y HN 0.102 nan 8.280 nan 0.000 0.492 12 L N -0.126 121.232 121.223 0.225 0.000 2.131 12 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 12 L C 2.362 179.325 176.870 0.156 0.000 1.092 12 L CA 1.526 56.466 54.840 0.165 0.000 0.759 12 L CB -1.111 41.023 42.059 0.125 0.000 0.903 12 L HN 0.214 nan 8.230 nan 0.000 0.435 13 R N -1.237 119.330 120.500 0.112 0.000 2.148 13 R HA -0.072 4.267 4.340 -0.000 0.000 0.223 13 R C 1.764 178.132 176.300 0.113 0.000 1.088 13 R CA 1.338 57.500 56.100 0.104 0.000 0.985 13 R CB 0.146 30.447 30.300 0.003 0.000 0.880 13 R HN 0.293 nan 8.270 nan 0.000 0.451 14 T N 0.492 115.072 114.554 0.044 0.000 3.035 14 T HA 0.107 4.457 4.350 -0.000 0.000 0.259 14 T C 1.711 176.433 174.700 0.038 0.000 1.078 14 T CA 0.369 62.479 62.100 0.017 0.000 1.132 14 T CB 0.149 68.976 68.868 -0.069 0.000 0.900 14 T HN 0.124 nan 8.240 nan 0.000 0.480 15 I N 0.227 120.840 120.570 0.072 0.000 2.315 15 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 15 I C 2.154 178.313 176.117 0.071 0.000 1.117 15 I CA 1.385 62.730 61.300 0.075 0.000 1.404 15 I CB -0.279 37.788 38.000 0.113 0.000 1.071 15 I HN 0.243 nan 8.210 nan 0.000 0.419 16 Y N 1.490 121.811 120.300 0.034 0.000 2.220 16 Y HA -0.220 4.330 4.550 -0.000 0.000 0.291 16 Y C 2.579 178.501 175.900 0.037 0.000 1.129 16 Y CA 1.811 59.933 58.100 0.037 0.000 1.161 16 Y CB -0.125 38.360 38.460 0.042 0.000 0.997 16 Y HN 0.168 nan 8.280 nan 0.000 0.522 17 E N 0.359 120.577 120.200 0.031 0.000 2.017 17 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 17 E C 2.104 178.650 176.600 -0.090 0.000 0.997 17 E CA 1.905 58.295 56.400 -0.017 0.000 0.804 17 E CB -0.452 29.311 29.700 0.104 0.000 0.757 17 E HN 0.586 nan 8.360 nan 0.000 0.448 18 L N 0.724 121.914 121.223 -0.055 0.000 2.013 18 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 18 L C 2.798 179.617 176.870 -0.086 0.000 1.073 18 L CA 1.843 56.650 54.840 -0.055 0.000 0.753 18 L CB -0.628 41.411 42.059 -0.034 0.000 0.890 18 L HN 0.231 nan 8.230 nan 0.000 0.432 19 E N 0.501 120.631 120.200 -0.116 0.000 2.048 19 E HA -0.327 4.023 4.350 -0.000 0.000 0.202 19 E C 2.101 178.593 176.600 -0.180 0.000 1.021 19 E CA 2.059 58.372 56.400 -0.145 0.000 0.825 19 E CB -0.128 29.464 29.700 -0.180 0.000 0.756 19 E HN 0.466 nan 8.360 nan 0.000 0.454 20 E N -0.448 119.580 120.200 -0.288 0.000 2.204 20 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 20 E C 1.216 177.744 176.600 -0.120 0.000 0.989 20 E CA 1.112 57.366 56.400 -0.244 0.000 0.824 20 E CB 0.049 29.535 29.700 -0.358 0.000 0.756 20 E HN 0.235 nan 8.360 nan 0.000 0.477 21 E N -1.323 118.820 120.200 -0.096 0.000 2.479 21 E HA 0.134 4.484 4.350 -0.000 0.000 0.193 21 E C 0.910 177.482 176.600 -0.047 0.000 1.049 21 E CA 0.565 56.932 56.400 -0.055 0.000 0.870 21 E CB 0.843 30.518 29.700 -0.042 0.000 0.944 21 E HN 0.441 nan 8.360 nan 0.000 0.492 22 G N 0.065 108.831 108.800 -0.056 0.000 2.241 22 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.244 22 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.244 22 G C 0.389 175.269 174.900 -0.034 0.000 0.998 22 G CA 0.127 45.202 45.100 -0.041 0.000 0.621 22 G HN 0.168 nan 8.290 nan 0.000 0.519 23 V N 2.679 122.573 119.914 -0.034 0.000 2.434 23 V HA 0.374 4.494 4.120 -0.000 0.000 0.281 23 V C 1.373 177.452 176.094 -0.024 0.000 1.005 23 V CA 1.085 63.370 62.300 -0.026 0.000 1.089 23 V CB 0.734 32.541 31.823 -0.027 0.000 0.978 23 V HN 0.552 nan 8.190 nan 0.000 0.474 24 T N 8.372 122.916 114.554 -0.017 0.000 2.916 24 T HA 0.181 4.531 4.350 -0.000 0.000 0.303 24 T C -2.049 172.647 174.700 -0.006 0.000 1.025 24 T CA -1.118 60.975 62.100 -0.012 0.000 1.142 24 T CB 0.859 69.723 68.868 -0.007 0.000 0.947 24 T HN 0.620 nan 8.240 nan 0.000 0.544 25 P HA 0.350 nan 4.420 nan 0.000 0.262 25 P C -1.343 175.968 177.300 0.018 0.000 1.620 25 P CA -0.432 62.673 63.100 0.008 0.000 1.089 25 P CB -0.078 31.631 31.700 0.014 0.000 1.601 26 L N 4.319 125.550 121.223 0.014 0.000 2.325 26 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 26 L C 2.139 179.022 176.870 0.022 0.000 1.004 26 L CA -0.941 53.910 54.840 0.019 0.000 0.823 26 L CB 1.690 43.756 42.059 0.012 0.000 1.236 26 L HN 0.147 nan 8.230 nan 0.000 0.415 27 R N 2.854 123.375 120.500 0.036 0.000 2.228 27 R HA -0.315 4.025 4.340 -0.000 0.000 0.264 27 R C 1.459 177.777 176.300 0.031 0.000 1.179 27 R CA 2.023 58.151 56.100 0.046 0.000 0.998 27 R CB -1.170 29.165 30.300 0.059 0.000 0.885 27 R HN 0.749 nan 8.270 nan 0.000 0.466 28 A N 1.483 124.315 122.820 0.020 0.000 2.015 28 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 28 A C 2.274 179.860 177.584 0.003 0.000 1.163 28 A CA 0.991 53.035 52.037 0.012 0.000 0.646 28 A CB -0.243 18.763 19.000 0.009 0.000 0.806 28 A HN 0.361 nan 8.150 nan 0.000 0.448 29 R N -0.234 120.266 120.500 -0.000 0.000 2.057 29 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 29 R C 1.982 178.269 176.300 -0.021 0.000 1.136 29 R CA 1.456 57.549 56.100 -0.011 0.000 0.952 29 R CB -0.740 29.554 30.300 -0.010 0.000 0.848 29 R HN 0.556 nan 8.270 nan 0.000 0.430 30 I N 1.425 121.984 120.570 -0.019 0.000 2.315 30 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 30 I C 2.642 178.720 176.117 -0.065 0.000 1.125 30 I CA 1.405 62.670 61.300 -0.057 0.000 1.392 30 I CB -0.517 37.474 38.000 -0.015 0.000 1.065 30 I HN 0.175 nan 8.210 nan 0.000 0.424 31 A N 0.056 122.867 122.820 -0.015 0.000 1.897 31 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 31 A C 2.345 179.916 177.584 -0.022 0.000 1.181 31 A CA 1.300 53.334 52.037 -0.005 0.000 0.620 31 A CB -0.401 18.608 19.000 0.015 0.000 0.821 31 A HN 0.372 nan 8.150 nan 0.000 0.443 32 E N -0.719 119.468 120.200 -0.022 0.000 2.047 32 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 32 E C 2.342 178.923 176.600 -0.033 0.000 0.987 32 E CA 1.099 57.486 56.400 -0.022 0.000 0.799 32 E CB -0.095 29.594 29.700 -0.018 0.000 0.752 32 E HN 0.439 nan 8.360 nan 0.000 0.449 33 R N 0.578 121.052 120.500 -0.044 0.000 2.081 33 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 33 R C 2.029 178.291 176.300 -0.063 0.000 1.131 33 R CA 0.969 57.039 56.100 -0.050 0.000 0.960 33 R CB -0.102 30.164 30.300 -0.056 0.000 0.856 33 R HN 0.121 nan 8.270 nan 0.000 0.436 34 L N 0.188 121.355 121.223 -0.094 0.000 2.628 34 L HA 0.188 4.528 4.340 -0.000 0.000 0.229 34 L C 0.348 177.186 176.870 -0.053 0.000 1.137 34 L CA 0.160 54.938 54.840 -0.104 0.000 0.909 34 L CB -0.141 41.785 42.059 -0.223 0.000 1.137 34 L HN 0.306 nan 8.230 nan 0.000 0.470 35 E N -0.345 119.834 120.200 -0.035 0.000 3.343 35 E HA -0.317 4.033 4.350 -0.000 0.000 0.281 35 E C 0.666 177.264 176.600 -0.003 0.000 0.914 35 E CA 1.002 57.392 56.400 -0.016 0.000 0.884 35 E CB -0.442 29.251 29.700 -0.011 0.000 1.445 35 E HN 0.499 nan 8.360 nan 0.000 0.468 36 Q N 0.691 120.493 119.800 0.004 0.000 2.443 36 Q HA 0.211 4.551 4.340 -0.000 0.000 0.232 36 Q C 0.332 176.350 176.000 0.029 0.000 1.026 36 Q CA 0.432 56.251 55.803 0.027 0.000 0.924 36 Q CB 0.996 29.768 28.738 0.057 0.000 1.256 36 Q HN 0.226 nan 8.270 nan 0.000 0.519 37 S N -0.286 115.433 115.700 0.033 0.000 2.641 37 S HA 0.351 4.821 4.470 -0.000 0.000 0.261 37 S C 1.089 175.714 174.600 0.041 0.000 1.257 37 S CA -0.231 57.986 58.200 0.028 0.000 0.983 37 S CB 0.731 63.945 63.200 0.023 0.000 0.990 37 S HN 0.746 nan 8.310 nan 0.000 0.572 38 G N 0.331 109.152 108.800 0.034 0.000 2.408 38 G HA2 0.065 4.025 3.960 -0.000 0.000 0.215 38 G HA3 0.065 4.025 3.960 -0.000 0.000 0.215 38 G C -1.075 173.850 174.900 0.041 0.000 1.156 38 G CA 0.245 45.370 45.100 0.041 0.000 0.793 38 G HN 0.634 nan 8.290 nan 0.000 0.535 39 P HA -0.045 nan 4.420 nan 0.000 0.216 39 P C 1.995 179.313 177.300 0.030 0.000 1.150 39 P CA 1.511 64.625 63.100 0.025 0.000 0.837 39 P CB -0.079 31.632 31.700 0.018 0.000 0.786 40 T N -1.117 113.461 114.554 0.040 0.000 2.777 40 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 40 T C 1.846 176.594 174.700 0.080 0.000 1.040 40 T CA 1.080 63.211 62.100 0.052 0.000 1.141 40 T CB -0.997 67.908 68.868 0.060 0.000 0.868 40 T HN -0.096 nan 8.240 nan 0.000 0.444 41 V N 1.170 121.151 119.914 0.112 0.000 2.515 41 V HA -0.108 4.012 4.120 -0.000 0.000 0.250 41 V C 2.698 178.856 176.094 0.108 0.000 1.058 41 V CA 1.580 63.994 62.300 0.189 0.000 1.064 41 V CB -0.541 31.393 31.823 0.185 0.000 0.675 41 V HN 0.442 nan 8.190 nan 0.000 0.461 42 S N -1.103 114.631 115.700 0.057 0.000 2.423 42 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 42 S C 1.979 176.573 174.600 -0.010 0.000 1.014 42 S CA 1.350 59.565 58.200 0.024 0.000 0.965 42 S CB -0.120 63.091 63.200 0.019 0.000 0.785 42 S HN 0.673 nan 8.310 nan 0.000 0.495 43 Q N 0.042 119.835 119.800 -0.011 0.000 2.030 43 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 43 Q C 2.379 178.328 176.000 -0.085 0.000 0.986 43 Q CA 2.211 57.994 55.803 -0.034 0.000 0.843 43 Q CB -0.494 28.230 28.738 -0.023 0.000 0.904 43 Q HN 0.728 nan 8.270 nan 0.000 0.420 44 T N -0.709 113.761 114.554 -0.139 0.000 2.770 44 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 44 T C 2.079 176.545 174.700 -0.390 0.000 1.039 44 T CA 1.044 62.943 62.100 -0.336 0.000 1.142 44 T CB -0.734 67.766 68.868 -0.613 0.000 0.868 44 T HN 0.005 nan 8.240 nan 0.000 0.435 45 V N 2.594 122.340 119.914 -0.279 0.000 2.231 45 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 45 V C 3.196 179.242 176.094 -0.082 0.000 1.054 45 V CA 2.045 64.276 62.300 -0.115 0.000 1.015 45 V CB -1.487 30.359 31.823 0.037 0.000 0.638 45 V HN 0.649 nan 8.190 nan 0.000 0.444 46 A N -0.344 122.442 122.820 -0.057 0.000 1.948 46 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 46 A C 2.405 179.955 177.584 -0.055 0.000 1.177 46 A CA 2.350 54.361 52.037 -0.043 0.000 0.636 46 A CB -0.623 18.359 19.000 -0.030 0.000 0.815 46 A HN 0.550 nan 8.150 nan 0.000 0.449 47 R N -0.810 119.639 120.500 -0.084 0.000 2.090 47 R HA 0.004 4.344 4.340 -0.000 0.000 0.228 47 R C 2.017 178.264 176.300 -0.087 0.000 1.110 47 R CA 1.473 57.524 56.100 -0.083 0.000 0.973 47 R CB -0.277 29.964 30.300 -0.098 0.000 0.869 47 R HN 0.572 nan 8.270 nan 0.000 0.440 48 M N -0.051 119.478 119.600 -0.118 0.000 2.254 48 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 48 M C 2.058 178.330 176.300 -0.047 0.000 1.066 48 M CA 1.408 56.653 55.300 -0.091 0.000 1.123 48 M CB -0.242 32.291 32.600 -0.112 0.000 1.388 48 M HN 0.227 nan 8.290 nan 0.000 0.425 49 E N 1.109 121.285 120.200 -0.040 0.000 2.118 49 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 49 E C 2.134 178.723 176.600 -0.019 0.000 0.992 49 E CA 1.164 57.551 56.400 -0.020 0.000 0.804 49 E CB 0.068 29.759 29.700 -0.015 0.000 0.741 49 E HN 0.359 nan 8.360 nan 0.000 0.458 50 R N 0.493 120.978 120.500 -0.025 0.000 2.113 50 R HA -0.176 4.164 4.340 -0.000 0.000 0.244 50 R C 0.175 176.465 176.300 -0.016 0.000 1.142 50 R CA 1.933 58.021 56.100 -0.019 0.000 0.953 50 R CB -0.207 30.079 30.300 -0.023 0.000 0.860 50 R HN 0.268 nan 8.270 nan 0.000 0.438 51 D N -0.865 119.525 120.400 -0.018 0.000 2.943 51 D HA 0.195 4.835 4.640 -0.000 0.000 0.249 51 D C 0.156 176.451 176.300 -0.007 0.000 1.231 51 D CA 0.080 54.072 54.000 -0.012 0.000 0.979 51 D CB 0.621 41.413 40.800 -0.012 0.000 1.053 51 D HN 0.238 nan 8.370 nan 0.000 0.504 52 G N 0.939 109.736 108.800 -0.005 0.000 2.379 52 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.281 52 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.281 52 G C 0.637 175.540 174.900 0.006 0.000 0.855 52 G CA 0.472 45.572 45.100 0.001 0.000 1.105 52 G HN 0.557 nan 8.290 nan 0.000 0.482 53 L N -1.319 119.908 121.223 0.005 0.000 2.357 53 L HA 0.224 4.564 4.340 -0.000 0.000 0.211 53 L C 1.115 178.001 176.870 0.026 0.000 1.075 53 L CA 0.758 55.607 54.840 0.015 0.000 0.830 53 L CB 0.093 42.158 42.059 0.011 0.000 0.996 53 L HN 0.346 nan 8.230 nan 0.000 0.467 54 V N -2.929 116.997 119.914 0.020 0.000 3.130 54 V HA 0.644 4.764 4.120 -0.000 0.000 0.310 54 V C -0.485 175.620 176.094 0.019 0.000 1.158 54 V CA -0.919 61.398 62.300 0.029 0.000 1.029 54 V CB 2.118 33.965 31.823 0.040 0.000 1.057 54 V HN -0.254 nan 8.190 nan 0.000 0.436 55 V N 1.250 121.178 119.914 0.023 0.000 2.769 55 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 55 V C -0.404 175.702 176.094 0.021 0.000 1.061 55 V CA -0.776 61.535 62.300 0.018 0.000 0.931 55 V CB 2.066 33.900 31.823 0.018 0.000 1.010 55 V HN 0.894 nan 8.190 nan 0.000 0.433 56 V N 3.209 123.133 119.914 0.017 0.000 2.347 56 V HA 0.922 5.042 4.120 -0.000 0.000 0.280 56 V C -0.053 176.050 176.094 0.015 0.000 1.021 56 V CA 0.211 62.522 62.300 0.018 0.000 0.847 56 V CB 0.858 32.691 31.823 0.016 0.000 0.990 56 V HN 1.324 nan 8.190 nan 0.000 0.444 57 A N 4.572 127.401 122.820 0.015 0.000 2.500 57 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 57 A C 0.638 178.228 177.584 0.011 0.000 1.048 57 A CA 0.139 52.184 52.037 0.012 0.000 0.791 57 A CB 1.314 20.320 19.000 0.011 0.000 1.309 57 A HN 2.115 nan 8.150 nan 0.000 0.397 58 S N 2.816 118.522 115.700 0.009 0.000 2.073 58 S HA -0.476 3.994 4.470 -0.000 0.000 0.526 58 S C 1.210 175.815 174.600 0.008 0.000 0.931 58 S CA 3.149 61.354 58.200 0.008 0.000 3.292 58 S CB -1.844 61.360 63.200 0.006 0.000 2.301 58 S HN 1.106 nan 8.310 nan 0.000 0.562 59 D N 2.209 122.613 120.400 0.007 0.000 2.160 59 D HA -0.184 4.456 4.640 -0.000 0.000 0.189 59 D C 2.117 178.421 176.300 0.006 0.000 1.003 59 D CA 2.128 56.131 54.000 0.006 0.000 0.846 59 D CB -0.348 40.456 40.800 0.006 0.000 0.949 59 D HN 0.801 nan 8.370 nan 0.000 0.446 60 R N -0.501 120.004 120.500 0.008 0.000 2.334 60 R HA 0.349 4.689 4.340 -0.000 0.000 0.212 60 R C 1.311 177.619 176.300 0.013 0.000 0.897 60 R CA 0.470 56.575 56.100 0.009 0.000 1.056 60 R CB 0.652 30.959 30.300 0.011 0.000 1.046 60 R HN 0.060 nan 8.270 nan 0.000 0.513 61 S N 0.197 115.905 115.700 0.014 0.000 3.379 61 S HA -0.258 4.212 4.470 -0.000 0.000 0.389 61 S C 0.148 174.763 174.600 0.024 0.000 1.477 61 S CA 1.678 59.888 58.200 0.018 0.000 3.394 61 S CB -0.753 62.457 63.200 0.018 0.000 1.624 61 S HN 0.261 nan 8.310 nan 0.000 0.489 62 L N 3.295 124.536 121.223 0.030 0.000 2.264 62 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 62 L C -0.113 176.780 176.870 0.038 0.000 1.044 62 L CA 0.176 55.040 54.840 0.040 0.000 0.807 62 L CB 1.593 43.687 42.059 0.058 0.000 1.192 62 L HN 0.485 nan 8.230 nan 0.000 0.425 63 Q N 5.315 125.137 119.800 0.036 0.000 2.414 63 Q HA 0.275 4.615 4.340 -0.000 0.000 0.256 63 Q C -0.733 175.290 176.000 0.039 0.000 0.974 63 Q CA -0.644 55.181 55.803 0.036 0.000 0.723 63 Q CB 1.548 30.302 28.738 0.027 0.000 1.281 63 Q HN 0.697 nan 8.270 nan 0.000 0.470 64 M N 3.341 122.972 119.600 0.051 0.000 2.252 64 M HA 0.081 4.561 4.480 -0.000 0.000 0.348 64 M C -0.201 176.130 176.300 0.051 0.000 1.334 64 M CA 0.478 55.813 55.300 0.058 0.000 1.071 64 M CB 0.739 33.388 32.600 0.082 0.000 1.763 64 M HN 0.777 nan 8.290 nan 0.000 0.452 65 T N 2.997 117.576 114.554 0.042 0.000 2.788 65 T HA 0.328 4.678 4.350 -0.000 0.000 0.287 65 T C -2.028 172.692 174.700 0.034 0.000 1.007 65 T CA -1.413 60.706 62.100 0.033 0.000 1.005 65 T CB 0.111 68.994 68.868 0.025 0.000 1.012 65 T HN 0.544 nan 8.240 nan 0.000 0.530 66 P HA -0.110 nan 4.420 nan 0.000 0.217 66 P C 1.442 178.756 177.300 0.024 0.000 1.151 66 P CA 1.269 64.384 63.100 0.026 0.000 0.849 66 P CB -0.110 31.602 31.700 0.020 0.000 0.787 67 T N -1.990 112.577 114.554 0.021 0.000 2.953 67 T HA 0.066 4.416 4.350 -0.000 0.000 0.247 67 T C 1.981 176.695 174.700 0.022 0.000 1.029 67 T CA 1.140 63.251 62.100 0.018 0.000 1.144 67 T CB -1.066 67.810 68.868 0.013 0.000 0.870 67 T HN 0.109 nan 8.240 nan 0.000 0.446 68 G N 1.640 110.457 108.800 0.029 0.000 2.469 68 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 68 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 68 G C 1.539 176.468 174.900 0.047 0.000 1.150 68 G CA 0.739 45.863 45.100 0.039 0.000 0.763 68 G HN 0.386 nan 8.290 nan 0.000 0.561 69 R N 0.492 121.024 120.500 0.055 0.000 2.241 69 R HA -0.093 4.247 4.340 -0.000 0.000 0.224 69 R C 2.709 179.021 176.300 0.020 0.000 1.101 69 R CA 1.789 57.928 56.100 0.066 0.000 0.995 69 R CB -0.329 30.020 30.300 0.083 0.000 0.870 69 R HN 0.553 nan 8.270 nan 0.000 0.463 70 T N -1.696 112.864 114.554 0.010 0.000 2.896 70 T HA 0.002 4.352 4.350 -0.000 0.000 0.263 70 T C 1.747 176.434 174.700 -0.022 0.000 1.050 70 T CA 0.259 62.353 62.100 -0.010 0.000 1.140 70 T CB 0.011 68.878 68.868 -0.002 0.000 0.877 70 T HN 0.059 nan 8.240 nan 0.000 0.457 71 L N 0.953 122.174 121.223 -0.002 0.000 2.610 71 L HA 0.369 4.709 4.340 -0.000 0.000 0.232 71 L C 2.524 179.391 176.870 -0.005 0.000 1.149 71 L CA 0.947 55.789 54.840 0.003 0.000 0.872 71 L CB -1.539 40.533 42.059 0.022 0.000 0.992 71 L HN 0.498 nan 8.230 nan 0.000 0.447 72 A N -1.171 121.629 122.820 -0.034 0.000 1.993 72 A HA 0.006 4.326 4.320 -0.000 0.000 0.207 72 A C 2.196 179.599 177.584 -0.303 0.000 1.224 72 A CA 0.674 52.660 52.037 -0.086 0.000 0.749 72 A CB -0.182 18.825 19.000 0.012 0.000 0.884 72 A HN 0.247 nan 8.150 nan 0.000 0.467 73 T N 0.269 114.627 114.554 -0.326 0.000 2.995 73 T HA 0.134 4.484 4.350 -0.000 0.000 0.269 73 T C 2.026 176.584 174.700 -0.237 0.000 1.091 73 T CA 1.149 62.989 62.100 -0.433 0.000 1.128 73 T CB -0.172 68.548 68.868 -0.246 0.000 0.891 73 T HN 0.511 nan 8.240 nan 0.000 0.492 74 A N 0.849 123.586 122.820 -0.139 0.000 1.840 74 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 74 A C 2.450 180.002 177.584 -0.054 0.000 1.198 74 A CA 0.983 52.977 52.037 -0.071 0.000 0.608 74 A CB -0.960 18.016 19.000 -0.040 0.000 0.839 74 A HN 0.309 nan 8.150 nan 0.000 0.443 75 V N -0.517 119.363 119.914 -0.058 0.000 2.594 75 V HA -0.243 3.877 4.120 -0.000 0.000 0.253 75 V C 2.531 178.595 176.094 -0.050 0.000 1.069 75 V CA 2.258 64.524 62.300 -0.057 0.000 1.082 75 V CB -0.610 31.191 31.823 -0.037 0.000 0.680 75 V HN 0.598 nan 8.190 nan 0.000 0.469 76 M N -0.648 118.906 119.600 -0.078 0.000 2.419 76 M HA 0.023 4.503 4.480 -0.000 0.000 0.264 76 M C 2.043 178.375 176.300 0.054 0.000 1.082 76 M CA 1.431 56.743 55.300 0.019 0.000 1.119 76 M CB -0.557 31.983 32.600 -0.100 0.000 1.398 76 M HN 0.104 nan 8.290 nan 0.000 0.453 77 R N -0.116 120.380 120.500 -0.007 0.000 2.100 77 R HA -0.040 4.300 4.340 -0.000 0.000 0.220 77 R C 1.486 177.814 176.300 0.046 0.000 1.091 77 R CA 1.050 57.160 56.100 0.016 0.000 0.986 77 R CB 0.015 30.308 30.300 -0.012 0.000 0.888 77 R HN 0.336 nan 8.270 nan 0.000 0.444 78 K N -0.842 119.586 120.400 0.046 0.000 2.432 78 K HA -0.112 4.208 4.320 -0.000 0.000 0.196 78 K C 1.694 178.377 176.600 0.138 0.000 1.038 78 K CA 0.630 56.956 56.287 0.066 0.000 0.986 78 K CB -0.104 32.417 32.500 0.036 0.000 0.782 78 K HN 0.196 nan 8.250 nan 0.000 0.485 79 H N 1.725 120.802 119.070 0.011 0.000 2.317 79 H HA 0.073 4.629 4.556 0.000 0.000 0.304 79 H C 1.892 177.263 175.328 0.071 0.000 1.067 79 H CA 1.372 57.436 56.048 0.025 0.000 1.352 79 H CB 0.385 30.150 29.762 0.006 0.000 1.398 79 H HN -0.039 nan 8.280 nan 0.000 0.510 80 R N 0.220 120.753 120.500 0.056 0.000 2.090 80 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 80 R C 2.634 178.945 176.300 0.019 0.000 1.110 80 R CA 0.639 56.726 56.100 -0.022 0.000 0.973 80 R CB -0.936 29.373 30.300 0.014 0.000 0.869 80 R HN 0.353 nan 8.270 nan 0.000 0.440 81 L N 0.879 122.133 121.223 0.052 0.000 2.187 81 L HA -0.130 4.210 4.340 -0.000 0.000 0.213 81 L C 2.472 179.402 176.870 0.101 0.000 1.100 81 L CA 1.120 55.995 54.840 0.059 0.000 0.765 81 L CB -0.481 41.610 42.059 0.053 0.000 0.904 81 L HN 0.178 nan 8.230 nan 0.000 0.437 82 A N -0.405 122.511 122.820 0.159 0.000 2.015 82 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 82 A C 2.115 179.822 177.584 0.205 0.000 1.163 82 A CA 1.195 53.405 52.037 0.288 0.000 0.646 82 A CB -0.219 19.022 19.000 0.402 0.000 0.806 82 A HN 0.468 nan 8.150 nan 0.000 0.448 83 E N -0.244 120.013 120.200 0.096 0.000 2.072 83 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 83 E C 2.119 178.720 176.600 0.003 0.000 0.982 83 E CA 0.640 57.063 56.400 0.039 0.000 0.803 83 E CB -0.222 29.485 29.700 0.011 0.000 0.755 83 E HN 0.481 nan 8.360 nan 0.000 0.453 84 R N 0.601 121.106 120.500 0.007 0.000 2.152 84 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 84 R C 2.377 178.700 176.300 0.037 0.000 1.117 84 R CA 0.582 56.682 56.100 0.001 0.000 0.981 84 R CB -0.378 29.923 30.300 0.003 0.000 0.870 84 R HN 0.148 nan 8.270 nan 0.000 0.451 85 L N 1.139 122.416 121.223 0.091 0.000 1.971 85 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 85 L C 2.044 178.981 176.870 0.112 0.000 1.083 85 L CA 1.542 56.455 54.840 0.123 0.000 0.753 85 L CB -0.983 41.207 42.059 0.219 0.000 0.893 85 L HN 0.055 nan 8.230 nan 0.000 0.436 86 L N -0.565 120.738 121.223 0.134 0.000 2.283 86 L HA -0.296 4.044 4.340 -0.000 0.000 0.217 86 L C 1.921 178.801 176.870 0.017 0.000 1.104 86 L CA 1.862 56.736 54.840 0.057 0.000 0.772 86 L CB -0.924 41.116 42.059 -0.032 0.000 0.899 86 L HN 0.518 nan 8.230 nan 0.000 0.439 87 T N -2.323 112.234 114.554 0.004 0.000 3.156 87 T HA -0.013 4.337 4.350 -0.000 0.000 0.236 87 T C 1.257 175.952 174.700 -0.009 0.000 0.978 87 T CA 0.449 62.537 62.100 -0.020 0.000 1.240 87 T CB -0.023 68.805 68.868 -0.067 0.000 0.951 87 T HN 0.184 nan 8.240 nan 0.000 0.420 88 D N 1.512 121.907 120.400 -0.008 0.000 2.084 88 D HA 0.020 4.660 4.640 -0.000 0.000 0.194 88 D C 1.727 178.033 176.300 0.011 0.000 0.990 88 D CA 1.020 55.017 54.000 -0.004 0.000 0.826 88 D CB -0.114 40.682 40.800 -0.006 0.000 0.971 88 D HN 0.289 nan 8.370 nan 0.000 0.453 89 I N -0.470 120.116 120.570 0.027 0.000 3.783 89 I HA 0.098 4.268 4.170 -0.000 0.000 0.310 89 I C 1.289 177.430 176.117 0.040 0.000 1.274 89 I CA 0.153 61.471 61.300 0.031 0.000 1.294 89 I CB 0.520 38.541 38.000 0.036 0.000 1.051 89 I HN -0.028 nan 8.210 nan 0.000 0.435 90 I N -0.560 120.039 120.570 0.048 0.000 5.140 90 I HA 0.298 4.468 4.170 -0.000 0.000 0.235 90 I C 1.406 177.540 176.117 0.028 0.000 0.959 90 I CA 0.696 62.026 61.300 0.051 0.000 1.873 90 I CB 0.392 38.443 38.000 0.085 0.000 1.501 90 I HN 0.091 nan 8.210 nan 0.000 0.467 91 G N 0.750 109.561 108.800 0.018 0.000 2.789 91 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.218 91 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.218 91 G C -0.110 174.791 174.900 0.002 0.000 0.980 91 G CA -0.585 44.520 45.100 0.007 0.000 0.848 91 G HN 0.133 nan 8.290 nan 0.000 0.591 92 L N 2.255 123.476 121.223 -0.003 0.000 4.583 92 L HA 0.277 4.617 4.340 -0.000 0.000 0.279 92 L C 1.356 178.229 176.870 0.005 0.000 1.558 92 L CA 1.672 56.508 54.840 -0.008 0.000 1.052 92 L CB -1.641 40.398 42.059 -0.033 0.000 1.432 92 L HN 0.581 nan 8.230 nan 0.000 0.418 93 D N 1.044 121.448 120.400 0.008 0.000 4.597 93 D HA -0.396 4.244 4.640 -0.000 0.000 0.241 93 D C 1.052 177.369 176.300 0.028 0.000 0.587 93 D CA 3.325 57.334 54.000 0.015 0.000 1.574 93 D CB -0.818 39.992 40.800 0.016 0.000 0.966 93 D HN 0.488 nan 8.370 nan 0.000 0.383 94 I N -2.003 118.602 120.570 0.059 0.000 5.377 94 I HA -0.025 4.145 4.170 -0.000 0.000 0.288 94 I C -1.183 175.056 176.117 0.204 0.000 0.745 94 I CA 0.856 62.228 61.300 0.121 0.000 1.712 94 I CB -1.085 36.967 38.000 0.086 0.000 2.834 94 I HN 0.520 nan 8.210 nan 0.000 0.928 95 N N 2.385 121.157 118.700 0.121 0.000 3.245 95 N HA 0.223 4.963 4.740 -0.000 0.000 0.296 95 N C 0.536 176.064 175.510 0.031 0.000 1.254 95 N CA 0.329 53.421 53.050 0.070 0.000 1.190 95 N CB 1.114 39.621 38.487 0.034 0.000 1.460 95 N HN 0.470 nan 8.380 nan 0.000 0.538 96 K N -0.486 119.942 120.400 0.047 0.000 2.644 96 K HA 0.081 4.401 4.320 -0.000 0.000 0.156 96 K C 1.058 177.668 176.600 0.017 0.000 1.957 96 K CA 0.000 56.295 56.287 0.013 0.000 1.331 96 K CB -0.277 32.223 32.500 -0.000 0.000 2.145 96 K HN -0.009 nan 8.250 nan 0.000 0.574 97 V N 1.545 121.511 119.914 0.086 0.000 2.469 97 V HA -0.257 3.863 4.120 -0.000 0.000 0.251 97 V C 2.066 178.251 176.094 0.152 0.000 1.064 97 V CA 2.524 64.889 62.300 0.107 0.000 1.066 97 V CB -0.513 31.428 31.823 0.197 0.000 0.667 97 V HN 0.437 nan 8.190 nan 0.000 0.461 98 H N 0.395 119.486 119.070 0.034 0.000 2.270 98 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 98 H C 2.109 177.440 175.328 0.006 0.000 1.077 98 H CA 2.233 58.261 56.048 -0.034 0.000 1.294 98 H CB -0.214 29.383 29.762 -0.275 0.000 1.371 98 H HN 0.357 nan 8.280 nan 0.000 0.491 99 D N -0.473 119.937 120.400 0.016 0.000 2.218 99 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 99 D C 2.157 178.377 176.300 -0.132 0.000 0.976 99 D CA 1.193 55.152 54.000 -0.069 0.000 0.853 99 D CB -0.135 40.660 40.800 -0.009 0.000 0.939 99 D HN 0.549 nan 8.370 nan 0.000 0.481 100 E N 0.809 120.901 120.200 -0.181 0.000 2.028 100 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 100 E C 1.921 178.303 176.600 -0.363 0.000 0.984 100 E CA 1.314 57.502 56.400 -0.354 0.000 0.800 100 E CB -0.253 29.110 29.700 -0.561 0.000 0.758 100 E HN 0.086 nan 8.360 nan 0.000 0.448 101 A N 0.002 122.696 122.820 -0.209 0.000 2.024 101 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 101 A C 2.338 179.948 177.584 0.043 0.000 1.164 101 A CA 1.387 53.449 52.037 0.042 0.000 0.643 101 A CB -0.997 18.118 19.000 0.191 0.000 0.806 101 A HN 0.531 nan 8.150 nan 0.000 0.451 102 C N -1.075 118.140 119.300 -0.142 0.000 2.449 102 C HA 0.005 4.465 4.460 -0.000 0.000 0.283 102 C C 2.704 177.598 174.990 -0.160 0.000 1.453 102 C CA 0.846 59.687 59.018 -0.296 0.000 1.779 102 C CB -1.460 26.096 27.740 -0.307 0.000 1.779 102 C HN 0.599 nan 8.230 nan 0.000 0.546 103 R N -1.341 119.149 120.500 -0.016 0.000 2.087 103 R HA 0.020 4.359 4.340 -0.000 0.000 0.213 103 R C 1.930 178.395 176.300 0.274 0.000 1.137 103 R CA 0.791 56.979 56.100 0.148 0.000 1.022 103 R CB -0.373 30.018 30.300 0.152 0.000 0.920 103 R HN 0.420 nan 8.270 nan 0.000 0.451 104 W N 2.885 124.177 121.300 -0.012 0.000 2.468 104 W HA -0.113 4.547 4.660 -0.000 0.000 0.262 104 W C 1.758 178.257 176.519 -0.034 0.000 1.241 104 W CA 0.951 58.296 57.345 -0.000 0.000 1.232 104 W CB -0.439 29.031 29.460 0.016 0.000 1.124 104 W HN 0.356 nan 8.180 nan 0.000 0.597 105 E N -1.239 119.005 120.200 0.073 0.000 2.427 105 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 105 E C 0.968 177.476 176.600 -0.154 0.000 1.028 105 E CA 1.225 57.572 56.400 -0.088 0.000 0.864 105 E CB -0.672 28.849 29.700 -0.297 0.000 0.813 105 E HN 0.405 nan 8.360 nan 0.000 0.514 106 H N -0.772 118.327 119.070 0.048 0.000 2.595 106 H HA 0.198 4.754 4.556 0.000 0.000 0.265 106 H C 1.079 176.415 175.328 0.013 0.000 0.953 106 H CA -0.101 55.962 56.048 0.024 0.000 1.197 106 H CB 1.124 30.902 29.762 0.026 0.000 1.438 106 H HN -0.028 nan 8.280 nan 0.000 0.531 107 V N -0.292 119.691 119.914 0.114 0.000 6.997 107 V HA 0.033 4.153 4.120 -0.000 0.000 0.226 107 V C 0.445 176.529 176.094 -0.017 0.000 1.640 107 V CA -0.556 61.759 62.300 0.024 0.000 0.738 107 V CB 0.601 32.433 31.823 0.015 0.000 1.794 107 V HN 0.325 nan 8.190 nan 0.000 0.334 108 M N 2.118 121.662 119.600 -0.093 0.000 3.241 108 M HA -0.126 4.354 4.480 -0.000 0.000 0.169 108 M C 0.409 176.680 176.300 -0.048 0.000 1.333 108 M CA 0.644 55.889 55.300 -0.091 0.000 0.838 108 M CB -1.355 31.219 32.600 -0.044 0.000 1.258 108 M HN 0.824 nan 8.290 nan 0.000 0.656 109 S N 0.149 115.819 115.700 -0.050 0.000 2.617 109 S HA 0.180 4.650 4.470 -0.000 0.000 0.255 109 S C 0.943 175.530 174.600 -0.023 0.000 1.318 109 S CA 0.212 58.395 58.200 -0.029 0.000 0.978 109 S CB 0.695 63.877 63.200 -0.030 0.000 0.961 109 S HN 0.538 nan 8.310 nan 0.000 0.582 110 D N 0.816 121.207 120.400 -0.015 0.000 2.123 110 D HA -0.088 4.552 4.640 -0.000 0.000 0.196 110 D C 1.882 178.172 176.300 -0.016 0.000 0.992 110 D CA 1.793 55.786 54.000 -0.013 0.000 0.833 110 D CB -0.276 40.518 40.800 -0.010 0.000 0.954 110 D HN 0.772 nan 8.370 nan 0.000 0.455 111 E N 0.078 120.266 120.200 -0.019 0.000 2.130 111 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 111 E C 1.985 178.569 176.600 -0.027 0.000 0.998 111 E CA 0.718 57.105 56.400 -0.022 0.000 0.806 111 E CB -0.050 29.636 29.700 -0.025 0.000 0.738 111 E HN 0.141 nan 8.360 nan 0.000 0.459 112 V N 1.125 121.018 119.914 -0.035 0.000 2.446 112 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 112 V C 1.704 177.778 176.094 -0.034 0.000 1.039 112 V CA 1.891 64.164 62.300 -0.045 0.000 1.045 112 V CB -0.083 31.698 31.823 -0.070 0.000 0.681 112 V HN 0.289 nan 8.190 nan 0.000 0.459 113 E N -0.117 120.069 120.200 -0.023 0.000 2.371 113 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 113 E C 2.088 178.684 176.600 -0.007 0.000 1.012 113 E CA 0.481 56.875 56.400 -0.010 0.000 0.860 113 E CB -0.358 29.343 29.700 0.001 0.000 0.811 113 E HN 0.405 nan 8.360 nan 0.000 0.502 114 R N 0.543 121.037 120.500 -0.010 0.000 2.148 114 R HA 0.060 4.400 4.340 -0.000 0.000 0.223 114 R C 1.947 178.242 176.300 -0.009 0.000 1.088 114 R CA 0.737 56.833 56.100 -0.008 0.000 0.985 114 R CB 0.109 30.403 30.300 -0.009 0.000 0.880 114 R HN 0.006 nan 8.270 nan 0.000 0.451 115 R N 0.282 120.774 120.500 -0.014 0.000 2.119 115 R HA 0.037 4.377 4.340 -0.000 0.000 0.222 115 R C 2.013 178.307 176.300 -0.010 0.000 1.088 115 R CA 0.952 57.044 56.100 -0.014 0.000 0.984 115 R CB -0.351 29.938 30.300 -0.020 0.000 0.884 115 R HN 0.197 nan 8.270 nan 0.000 0.447 116 L N 0.110 121.328 121.223 -0.010 0.000 2.083 116 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 116 L C 2.205 179.076 176.870 0.002 0.000 1.083 116 L CA 1.382 56.221 54.840 -0.002 0.000 0.752 116 L CB -0.495 41.566 42.059 0.004 0.000 0.899 116 L HN 0.161 nan 8.230 nan 0.000 0.433 117 V N -2.894 117.021 119.914 0.001 0.000 2.490 117 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 117 V C 2.168 178.263 176.094 0.000 0.000 1.061 117 V CA 1.642 63.943 62.300 0.002 0.000 1.064 117 V CB -0.782 31.042 31.823 0.002 0.000 0.670 117 V HN 0.432 nan 8.190 nan 0.000 0.461 118 K N 0.086 120.486 120.400 -0.001 0.000 2.296 118 K HA 0.152 4.471 4.320 -0.000 0.000 0.200 118 K C 1.909 178.508 176.600 -0.001 0.000 1.048 118 K CA 1.081 57.367 56.287 -0.002 0.000 0.966 118 K CB 0.016 32.514 32.500 -0.003 0.000 0.754 118 K HN 0.428 nan 8.250 nan 0.000 0.466 119 V N 1.510 121.424 119.914 -0.000 0.000 3.649 119 V HA 0.086 4.206 4.120 -0.000 0.000 0.275 119 V C 0.321 176.417 176.094 0.004 0.000 1.281 119 V CA 0.488 62.788 62.300 0.001 0.000 1.143 119 V CB -0.091 31.733 31.823 0.001 0.000 0.892 119 V HN 0.155 nan 8.190 nan 0.000 0.441 120 L N 0.189 121.414 121.223 0.003 0.000 2.346 120 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 120 L C -0.053 176.816 176.870 -0.000 0.000 1.007 120 L CA -0.731 54.111 54.840 0.003 0.000 0.818 120 L CB 1.831 43.893 42.059 0.005 0.000 1.284 120 L HN -0.047 nan 8.230 nan 0.000 0.424 121 K N 1.491 121.890 120.400 -0.003 0.000 3.101 121 K HA 0.349 4.669 4.320 -0.000 0.000 0.229 121 K C -1.249 175.347 176.600 -0.007 0.000 1.232 121 K CA -0.061 56.223 56.287 -0.004 0.000 1.210 121 K CB -0.132 32.365 32.500 -0.004 0.000 1.284 121 K HN 0.455 nan 8.250 nan 0.000 0.448 122 D N -0.889 119.507 120.400 -0.007 0.000 3.345 122 D HA -0.081 4.559 4.640 -0.000 0.000 0.124 122 D C -0.037 176.257 176.300 -0.009 0.000 0.894 122 D CA -0.046 53.949 54.000 -0.009 0.000 1.940 122 D CB -0.110 40.681 40.800 -0.015 0.000 0.840 122 D HN -0.015 nan 8.370 nan 0.000 0.885 123 V N -0.051 119.860 119.914 -0.004 0.000 3.649 123 V HA 0.128 4.248 4.120 -0.000 0.000 0.275 123 V C 1.798 177.892 176.094 -0.000 0.000 1.281 123 V CA 0.941 63.241 62.300 -0.001 0.000 1.143 123 V CB 0.266 32.091 31.823 0.003 0.000 0.892 123 V HN 0.477 nan 8.190 nan 0.000 0.441 124 S N -0.973 114.726 115.700 -0.001 0.000 2.527 124 S HA 0.176 4.646 4.470 -0.000 0.000 0.222 124 S C 1.136 175.735 174.600 -0.001 0.000 0.985 124 S CA -0.097 58.105 58.200 0.002 0.000 0.921 124 S CB -0.015 63.186 63.200 0.003 0.000 0.772 124 S HN 0.517 nan 8.310 nan 0.000 0.529 125 R N 1.742 122.234 120.500 -0.013 0.000 2.560 125 R HA 0.494 4.834 4.340 -0.000 0.000 0.270 125 R C -0.034 176.246 176.300 -0.033 0.000 1.074 125 R CA 0.031 56.116 56.100 -0.025 0.000 1.140 125 R CB 1.378 31.655 30.300 -0.040 0.000 1.073 125 R HN 0.344 nan 8.270 nan 0.000 0.527 126 S N 0.903 116.577 115.700 -0.043 0.000 2.664 126 S HA 0.414 4.884 4.470 -0.000 0.000 0.304 126 S C -1.841 172.663 174.600 -0.160 0.000 1.099 126 S CA -1.789 56.372 58.200 -0.064 0.000 1.003 126 S CB 1.445 64.644 63.200 -0.000 0.000 1.092 126 S HN 0.285 nan 8.310 nan 0.000 0.525 127 P HA 0.058 nan 4.420 nan 0.000 0.215 127 P C -0.366 176.601 177.300 -0.555 0.000 1.157 127 P CA 1.149 63.868 63.100 -0.636 0.000 0.863 127 P CB 0.044 31.031 31.700 -1.188 0.000 0.787 128 F N -0.841 119.088 119.950 -0.033 0.000 2.508 128 F HA 0.441 4.968 4.527 -0.000 0.000 0.329 128 F C 1.798 177.582 175.800 -0.027 0.000 1.198 128 F CA -0.201 57.775 58.000 -0.039 0.000 1.268 128 F CB -0.598 38.366 39.000 -0.060 0.000 1.584 128 F HN 0.024 nan 8.300 nan 0.000 0.570 129 G N 1.828 110.658 108.800 0.050 0.000 4.674 129 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.322 129 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.322 129 G C 0.598 175.520 174.900 0.037 0.000 1.649 129 G CA 0.623 45.743 45.100 0.033 0.000 1.604 129 G HN 0.539 nan 8.290 nan 0.000 0.855 130 N N 3.087 121.824 118.700 0.062 0.000 1.792 130 N HA 0.206 4.946 4.740 -0.000 0.000 0.321 130 N C -2.583 172.967 175.510 0.066 0.000 1.314 130 N CA 0.169 53.260 53.050 0.068 0.000 0.814 130 N CB 0.402 38.948 38.487 0.098 0.000 1.073 130 N HN 0.323 nan 8.380 nan 0.000 0.503 131 P HA -0.017 nan 4.420 nan 0.000 0.267 131 P C 0.038 177.384 177.300 0.078 0.000 1.209 131 P CA -0.377 62.757 63.100 0.056 0.000 0.763 131 P CB 0.436 32.167 31.700 0.051 0.000 0.816 132 I N 6.716 127.320 120.570 0.057 0.000 3.138 132 I HA -0.029 4.141 4.170 -0.000 0.000 0.286 132 I C -1.862 174.288 176.117 0.054 0.000 1.194 132 I CA -1.273 60.060 61.300 0.054 0.000 1.392 132 I CB -0.751 37.267 38.000 0.029 0.000 1.476 132 I HN 0.272 nan 8.210 nan 0.000 0.579 133 P HA 0.413 nan 4.420 nan 0.000 0.274 133 P C 0.279 177.572 177.300 -0.011 0.000 1.256 133 P CA 0.553 63.676 63.100 0.039 0.000 0.795 133 P CB 0.583 32.307 31.700 0.041 0.000 1.038 134 G N -0.357 108.431 108.800 -0.019 0.000 2.796 134 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.226 134 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.226 134 G C -1.060 173.839 174.900 -0.002 0.000 1.381 134 G CA -0.176 44.913 45.100 -0.019 0.000 0.867 134 G HN 0.754 nan 8.290 nan 0.000 0.552 135 L N 0.633 121.855 121.223 -0.002 0.000 5.307 135 L HA 0.308 4.648 4.340 -0.000 0.000 0.397 135 L C -0.713 176.158 176.870 0.001 0.000 1.243 135 L CA 0.567 55.408 54.840 0.002 0.000 0.973 135 L CB -0.267 41.796 42.059 0.006 0.000 1.704 135 L HN 1.724 nan 8.230 nan 0.000 0.636 136 D N 0.000 120.399 120.400 -0.001 0.000 6.856 136 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 136 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 136 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 136 D HN 0.000 nan 8.370 nan 0.000 0.683