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 3e1c_1_U DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 0.001 0.000 0.921 2 R CB 0.000 30.301 30.300 0.001 0.000 0.687 3 R N 1.036 121.537 120.500 0.001 0.000 2.293 3 R HA 0.061 4.401 4.340 0.000 0.000 0.219 3 R C 0.184 176.484 176.300 0.001 0.000 1.091 3 R CA 1.052 57.152 56.100 0.001 0.000 1.004 3 R CB 0.158 30.458 30.300 0.000 0.000 0.865 3 R HN -0.138 nan 8.270 nan 0.000 0.469 4 R N -0.922 119.578 120.500 0.000 0.000 2.532 4 R HA 0.069 4.409 4.340 0.000 0.000 0.295 4 R C 1.114 177.415 176.300 0.000 0.000 0.968 4 R CA -0.190 55.910 56.100 0.000 0.000 0.916 4 R CB 1.653 31.953 30.300 0.000 0.000 1.124 4 R HN -0.032 nan 8.270 nan 0.000 0.463 5 V N 1.241 121.155 119.914 0.000 0.000 3.026 5 V HA 0.051 4.171 4.120 0.000 0.000 0.265 5 V C 1.010 177.104 176.094 -0.000 0.000 1.121 5 V CA 1.047 63.347 62.300 0.000 0.000 1.142 5 V CB -0.721 31.102 31.823 0.000 0.000 0.730 5 V HN 0.559 nan 8.190 nan 0.000 0.503 6 I N 2.508 123.077 120.570 -0.000 0.000 2.577 6 I HA 0.242 4.412 4.170 0.000 0.000 0.299 6 I C 1.321 177.437 176.117 -0.001 0.000 1.157 6 I CA 0.921 62.220 61.300 -0.001 0.000 1.418 6 I CB -0.210 37.790 38.000 -0.001 0.000 1.467 6 I HN 0.383 nan 8.210 nan 0.000 0.624 7 G N 5.377 114.176 108.800 -0.002 0.000 3.581 7 G HA2 0.234 4.194 3.960 0.000 0.000 0.248 7 G HA3 0.234 4.194 3.960 0.000 0.000 0.248 7 G C 0.155 175.053 174.900 -0.004 0.000 1.037 7 G CA -0.020 45.078 45.100 -0.002 0.000 0.902 7 G HN 0.509 nan 8.290 nan 0.000 0.512 8 Q N 0.345 120.143 119.800 -0.003 0.000 2.340 8 Q HA 0.388 4.728 4.340 0.000 0.000 0.276 8 Q C -0.805 175.194 176.000 -0.003 0.000 1.048 8 Q CA -0.892 54.909 55.803 -0.004 0.000 0.832 8 Q CB 2.349 31.084 28.738 -0.004 0.000 1.373 8 Q HN 0.105 nan 8.270 nan 0.000 0.409 9 R N 1.444 121.942 120.500 -0.003 0.000 2.522 9 R HA 0.060 4.400 4.340 0.000 0.000 0.284 9 R C -0.220 176.080 176.300 -0.001 0.000 1.032 9 R CA 0.183 56.281 56.100 -0.002 0.000 1.049 9 R CB 0.329 30.628 30.300 -0.002 0.000 0.956 9 R HN 0.244 nan 8.270 nan 0.000 0.422 10 K N 3.940 124.339 120.400 -0.001 0.000 2.205 10 K HA 0.299 4.620 4.320 0.000 0.000 0.279 10 K C -0.369 176.231 176.600 -0.000 0.000 1.027 10 K CA -0.329 55.958 56.287 -0.001 0.000 0.932 10 K CB 0.597 33.096 32.500 -0.002 0.000 1.032 10 K HN 0.524 nan 8.250 nan 0.000 0.466 11 I N 2.386 122.956 120.570 0.000 0.000 2.892 11 I HA 0.501 4.671 4.170 0.000 0.000 0.306 11 I C -0.685 175.431 176.117 -0.002 0.000 1.078 11 I CA -1.508 59.793 61.300 0.001 0.000 1.032 11 I CB 1.619 39.622 38.000 0.006 0.000 1.229 11 I HN 0.571 nan 8.210 nan 0.000 0.435 12 L N 1.696 122.916 121.223 -0.004 0.000 2.375 12 L HA 0.810 5.150 4.340 0.000 0.000 0.268 12 L C -2.418 174.444 176.870 -0.014 0.000 1.058 12 L CA -1.648 53.186 54.840 -0.010 0.000 0.803 12 L CB 0.644 42.696 42.059 -0.012 0.000 1.212 12 L HN 0.417 nan 8.230 nan 0.000 0.451 13 P HA 0.118 nan 4.420 nan 0.000 0.274 13 P C -1.320 175.953 177.300 -0.045 0.000 1.246 13 P CA -0.303 62.779 63.100 -0.031 0.000 0.795 13 P CB 0.357 32.035 31.700 -0.036 0.000 1.006 14 D N 0.861 121.228 120.400 -0.055 0.000 2.472 14 D HA -0.023 4.617 4.640 0.000 0.000 0.237 14 D C -1.258 174.960 176.300 -0.138 0.000 1.141 14 D CA -1.044 52.905 54.000 -0.086 0.000 0.875 14 D CB -0.093 40.661 40.800 -0.076 0.000 1.192 14 D HN 0.228 nan 8.370 nan 0.000 0.450 15 P HA -0.135 nan 4.420 nan 0.000 0.236 15 P C 0.273 177.395 177.300 -0.296 0.000 1.172 15 P CA 0.869 63.852 63.100 -0.195 0.000 0.759 15 P CB 0.287 31.899 31.700 -0.147 0.000 0.843 16 K N -1.029 119.099 120.400 -0.454 0.000 2.431 16 K HA 0.220 4.540 4.320 0.000 0.000 0.213 16 K C 1.517 177.577 176.600 -0.900 0.000 1.258 16 K CA 0.765 56.582 56.287 -0.784 0.000 0.845 16 K CB -0.501 31.270 32.500 -1.214 0.000 1.498 16 K HN 0.151 nan 8.250 nan 0.000 0.451 17 F N 1.136 120.988 119.950 -0.164 0.000 2.664 17 F HA 0.267 4.794 4.527 0.000 0.000 0.303 17 F C 1.089 176.816 175.800 -0.121 0.000 1.092 17 F CA 0.194 58.110 58.000 -0.140 0.000 1.305 17 F CB 0.218 39.112 39.000 -0.176 0.000 1.054 17 F HN 0.275 nan 8.300 nan 0.000 0.565 18 G N 1.479 110.239 108.800 -0.067 0.000 2.258 18 G HA2 -0.298 3.662 3.960 0.000 0.000 0.274 18 G HA3 -0.298 3.662 3.960 0.000 0.000 0.274 18 G C 0.071 174.955 174.900 -0.026 0.000 1.021 18 G CA 0.510 45.581 45.100 -0.049 0.000 0.798 18 G HN 0.513 nan 8.290 nan 0.000 0.507 19 S N -1.259 114.428 115.700 -0.022 0.000 2.456 19 S HA 0.624 5.094 4.470 0.000 0.000 0.316 19 S C 0.736 175.313 174.600 -0.039 0.000 1.089 19 S CA -0.180 57.999 58.200 -0.034 0.000 1.101 19 S CB 1.997 65.161 63.200 -0.060 0.000 0.995 19 S HN 0.343 nan 8.310 nan 0.000 0.468 20 E N 1.488 121.674 120.200 -0.024 0.000 2.338 20 E HA -0.093 4.257 4.350 0.000 0.000 0.197 20 E C 1.462 178.063 176.600 0.002 0.000 1.007 20 E CA 0.401 56.795 56.400 -0.009 0.000 0.849 20 E CB -0.244 29.456 29.700 -0.000 0.000 0.774 20 E HN 0.667 nan 8.360 nan 0.000 0.506 21 L N 0.831 122.046 121.223 -0.013 0.000 1.952 21 L HA -0.280 4.060 4.340 0.000 0.000 0.231 21 L C 1.994 178.867 176.870 0.005 0.000 1.088 21 L CA 1.779 56.617 54.840 -0.002 0.000 0.802 21 L CB -0.553 41.461 42.059 -0.074 0.000 0.903 21 L HN 0.115 nan 8.230 nan 0.000 0.439 22 L N -0.489 120.641 121.223 -0.156 0.000 2.351 22 L HA -0.211 4.129 4.340 0.000 0.000 0.220 22 L C 2.335 179.203 176.870 -0.003 0.000 1.127 22 L CA 1.813 56.541 54.840 -0.188 0.000 0.786 22 L CB -1.288 40.601 42.059 -0.283 0.000 0.914 22 L HN 0.495 nan 8.230 nan 0.000 0.443 23 A N -1.218 121.616 122.820 0.023 0.000 1.887 23 A HA -0.124 4.196 4.320 0.000 0.000 0.212 23 A C 2.380 180.023 177.584 0.098 0.000 1.198 23 A CA 1.074 53.139 52.037 0.047 0.000 0.628 23 A CB -0.301 18.706 19.000 0.013 0.000 0.847 23 A HN 0.283 nan 8.150 nan 0.000 0.449 24 K N -1.191 119.272 120.400 0.104 0.000 2.057 24 K HA -0.134 4.186 4.320 0.000 0.000 0.207 24 K C 1.661 178.368 176.600 0.178 0.000 1.049 24 K CA 1.375 57.727 56.287 0.108 0.000 0.931 24 K CB -0.364 32.181 32.500 0.075 0.000 0.714 24 K HN 0.381 nan 8.250 nan 0.000 0.440 25 F N 0.824 120.820 119.950 0.077 0.000 2.052 25 F HA -0.424 4.103 4.527 0.000 0.000 0.297 25 F C 2.147 177.992 175.800 0.074 0.000 1.166 25 F CA 2.199 60.263 58.000 0.107 0.000 1.218 25 F CB -0.962 38.167 39.000 0.215 0.000 0.943 25 F HN -0.079 nan 8.300 nan 0.000 0.521 26 V N 1.343 121.548 119.914 0.484 0.000 2.278 26 V HA -0.378 3.742 4.120 0.000 0.000 0.251 26 V C 2.043 178.211 176.094 0.124 0.000 1.062 26 V CA 2.730 65.198 62.300 0.280 0.000 1.038 26 V CB -0.759 31.202 31.823 0.230 0.000 0.646 26 V HN 0.542 nan 8.190 nan 0.000 0.447 27 N N -0.141 118.618 118.700 0.100 0.000 2.585 27 N HA -0.066 4.674 4.740 0.000 0.000 0.188 27 N C 1.435 176.958 175.510 0.021 0.000 1.102 27 N CA 1.324 54.404 53.050 0.051 0.000 0.920 27 N CB -0.023 38.493 38.487 0.049 0.000 0.963 27 N HN 0.467 nan 8.380 nan 0.000 0.447 28 I N 0.063 120.635 120.570 0.003 0.000 2.731 28 I HA -0.068 4.102 4.170 0.000 0.000 0.260 28 I C 2.006 178.085 176.117 -0.064 0.000 1.138 28 I CA 0.412 61.684 61.300 -0.047 0.000 1.461 28 I CB -0.780 37.169 38.000 -0.086 0.000 1.128 28 I HN 0.047 nan 8.210 nan 0.000 0.438 29 L N 1.500 122.683 121.223 -0.066 0.000 2.395 29 L HA -0.057 4.283 4.340 0.000 0.000 0.218 29 L C 2.379 179.243 176.870 -0.011 0.000 1.130 29 L CA 1.234 56.035 54.840 -0.065 0.000 0.826 29 L CB -0.578 41.445 42.059 -0.060 0.000 0.941 29 L HN 0.263 nan 8.230 nan 0.000 0.451 30 M N -1.522 118.082 119.600 0.007 0.000 2.132 30 M HA -0.014 4.466 4.480 0.000 0.000 0.263 30 M C 1.848 178.153 176.300 0.009 0.000 1.065 30 M CA 2.163 57.474 55.300 0.018 0.000 1.122 30 M CB -0.945 31.671 32.600 0.026 0.000 1.365 30 M HN 0.065 nan 8.290 nan 0.000 0.411 31 V N -1.989 117.925 119.914 -0.000 0.000 1.722 31 V HA -0.437 3.683 4.120 0.000 0.000 0.054 31 V C 0.507 176.603 176.094 0.003 0.000 0.456 31 V CA 2.380 64.678 62.300 -0.002 0.000 1.458 31 V CB -2.553 29.267 31.823 -0.006 0.000 1.729 31 V HN 0.851 nan 8.190 nan 0.000 0.797 32 D N -2.071 118.333 120.400 0.007 0.000 2.319 32 D HA 0.457 5.097 4.640 0.000 0.000 0.406 32 D C 1.108 177.415 176.300 0.010 0.000 1.087 32 D CA 1.347 55.352 54.000 0.008 0.000 0.945 32 D CB 1.341 42.146 40.800 0.009 0.000 1.430 32 D HN 1.374 nan 8.370 nan 0.000 0.487 33 G N 2.118 110.925 108.800 0.013 0.000 2.134 33 G HA2 -0.258 3.702 3.960 0.000 0.000 0.225 33 G HA3 -0.258 3.702 3.960 0.000 0.000 0.225 33 G C -0.053 174.858 174.900 0.018 0.000 1.944 33 G CA 0.333 45.441 45.100 0.014 0.000 1.512 33 G HN 0.493 nan 8.290 nan 0.000 0.493 34 K N 1.450 121.861 120.400 0.018 0.000 2.830 34 K HA -0.404 3.916 4.320 0.000 0.000 0.228 34 K C 1.497 178.113 176.600 0.027 0.000 0.846 34 K CA 2.444 58.743 56.287 0.021 0.000 0.623 34 K CB -1.140 31.372 32.500 0.022 0.000 1.298 34 K HN 0.836 nan 8.250 nan 0.000 0.489 35 K N 1.541 121.958 120.400 0.028 0.000 2.017 35 K HA -0.408 3.912 4.320 0.000 0.000 0.229 35 K C 1.936 178.561 176.600 0.042 0.000 1.004 35 K CA 3.391 59.699 56.287 0.035 0.000 0.991 35 K CB -0.637 31.880 32.500 0.029 0.000 0.773 35 K HN 0.650 nan 8.250 nan 0.000 0.453 36 S N -0.949 114.774 115.700 0.037 0.000 2.387 36 S HA -0.197 4.274 4.470 0.000 0.000 0.230 36 S C 2.110 176.743 174.600 0.055 0.000 1.035 36 S CA 2.098 60.324 58.200 0.042 0.000 1.014 36 S CB -0.911 62.309 63.200 0.034 0.000 0.836 36 S HN 0.623 nan 8.310 nan 0.000 0.466 37 T N 1.390 115.973 114.554 0.049 0.000 2.896 37 T HA 0.211 4.561 4.350 0.000 0.000 0.263 37 T C 1.990 176.729 174.700 0.065 0.000 1.050 37 T CA 1.231 63.362 62.100 0.053 0.000 1.140 37 T CB -0.826 68.065 68.868 0.039 0.000 0.877 37 T HN 0.554 nan 8.240 nan 0.000 0.457 38 A N 1.344 124.202 122.820 0.064 0.000 1.917 38 A HA -0.145 4.175 4.320 0.000 0.000 0.219 38 A C 2.165 179.813 177.584 0.106 0.000 1.182 38 A CA 2.050 54.136 52.037 0.081 0.000 0.633 38 A CB -0.689 18.353 19.000 0.071 0.000 0.819 38 A HN 0.719 nan 8.150 nan 0.000 0.448 39 E N -0.806 119.453 120.200 0.097 0.000 2.072 39 E HA -0.134 4.216 4.350 0.000 0.000 0.191 39 E C 2.261 178.956 176.600 0.159 0.000 0.985 39 E CA 1.101 57.568 56.400 0.111 0.000 0.801 39 E CB -0.210 29.536 29.700 0.076 0.000 0.750 39 E HN 0.572 nan 8.360 nan 0.000 0.452 40 S N 0.539 116.334 115.700 0.158 0.000 2.382 40 S HA -0.122 4.348 4.470 0.000 0.000 0.228 40 S C 1.940 176.636 174.600 0.159 0.000 1.027 40 S CA 0.770 59.084 58.200 0.191 0.000 0.991 40 S CB -0.139 63.127 63.200 0.110 0.000 0.823 40 S HN 0.175 nan 8.310 nan 0.000 0.469 41 I N 0.632 121.278 120.570 0.127 0.000 2.353 41 I HA -0.081 4.089 4.170 0.000 0.000 0.248 41 I C 2.141 178.350 176.117 0.153 0.000 1.119 41 I CA 0.600 61.968 61.300 0.113 0.000 1.417 41 I CB -0.352 37.703 38.000 0.092 0.000 1.078 41 I HN 0.155 nan 8.210 nan 0.000 0.421 42 V N 0.486 120.514 119.914 0.189 0.000 2.343 42 V HA -0.344 3.776 4.120 0.000 0.000 0.247 42 V C 2.297 178.518 176.094 0.211 0.000 1.051 42 V CA 1.980 64.407 62.300 0.212 0.000 1.036 42 V CB -0.822 31.142 31.823 0.235 0.000 0.654 42 V HN 0.472 nan 8.190 nan 0.000 0.451 43 Y N -0.064 120.273 120.300 0.062 0.000 2.274 43 Y HA -0.265 4.285 4.550 0.000 0.000 0.290 43 Y C 2.828 178.761 175.900 0.056 0.000 1.145 43 Y CA 1.169 59.304 58.100 0.057 0.000 1.203 43 Y CB 0.164 38.652 38.460 0.047 0.000 0.984 43 Y HN 0.314 nan 8.280 nan 0.000 0.533 44 S N -0.172 115.622 115.700 0.157 0.000 2.406 44 S HA -0.100 4.370 4.470 0.000 0.000 0.228 44 S C 2.080 176.734 174.600 0.089 0.000 1.020 44 S CA 0.750 58.987 58.200 0.061 0.000 0.965 44 S CB -0.387 62.836 63.200 0.038 0.000 0.798 44 S HN 0.597 nan 8.310 nan 0.000 0.488 45 A N 1.541 124.435 122.820 0.123 0.000 1.883 45 A HA -0.033 4.287 4.320 0.000 0.000 0.217 45 A C 2.040 179.686 177.584 0.103 0.000 1.186 45 A CA 1.379 53.487 52.037 0.119 0.000 0.624 45 A CB -0.886 18.212 19.000 0.163 0.000 0.822 45 A HN 0.545 nan 8.150 nan 0.000 0.444 46 L N -0.669 120.625 121.223 0.119 0.000 2.353 46 L HA -0.162 4.178 4.340 0.000 0.000 0.220 46 L C 2.466 179.400 176.870 0.107 0.000 1.133 46 L CA 0.957 55.864 54.840 0.113 0.000 0.798 46 L CB -0.291 41.854 42.059 0.144 0.000 0.922 46 L HN 0.411 nan 8.230 nan 0.000 0.445 47 E N -0.727 119.533 120.200 0.100 0.000 2.099 47 E HA -0.084 4.266 4.350 0.000 0.000 0.191 47 E C 2.280 178.906 176.600 0.044 0.000 0.962 47 E CA 1.601 58.041 56.400 0.065 0.000 0.826 47 E CB -0.319 29.400 29.700 0.032 0.000 0.788 47 E HN 0.487 nan 8.360 nan 0.000 0.461 48 T N 0.817 115.397 114.554 0.042 0.000 2.803 48 T HA -0.177 4.173 4.350 0.000 0.000 0.269 48 T C 2.071 176.791 174.700 0.033 0.000 1.052 48 T CA 1.103 63.223 62.100 0.034 0.000 1.136 48 T CB -0.447 68.442 68.868 0.036 0.000 0.864 48 T HN 0.006 nan 8.240 nan 0.000 0.467 49 L N 2.083 123.330 121.223 0.041 0.000 1.956 49 L HA 0.029 4.369 4.340 0.000 0.000 0.216 49 L C 2.884 179.770 176.870 0.025 0.000 1.073 49 L CA 2.312 57.172 54.840 0.033 0.000 0.762 49 L CB -1.177 40.907 42.059 0.042 0.000 0.889 49 L HN 0.351 nan 8.230 nan 0.000 0.433 50 A N -1.442 121.395 122.820 0.028 0.000 2.119 50 A HA -0.192 4.128 4.320 0.000 0.000 0.217 50 A C 2.130 179.725 177.584 0.018 0.000 1.153 50 A CA 1.129 53.179 52.037 0.022 0.000 0.692 50 A CB -0.671 18.345 19.000 0.027 0.000 0.799 50 A HN 0.656 nan 8.150 nan 0.000 0.458 51 Q N 0.557 120.369 119.800 0.018 0.000 2.389 51 Q HA -0.187 4.153 4.340 0.000 0.000 0.213 51 Q C 1.784 177.791 176.000 0.011 0.000 0.989 51 Q CA 1.923 57.734 55.803 0.014 0.000 0.891 51 Q CB -0.422 28.324 28.738 0.013 0.000 0.923 51 Q HN 0.702 nan 8.270 nan 0.000 0.455 52 R N -1.213 119.293 120.500 0.010 0.000 2.161 52 R HA 0.084 4.424 4.340 0.000 0.000 0.213 52 R C 1.595 177.898 176.300 0.006 0.000 1.055 52 R CA 1.200 57.304 56.100 0.007 0.000 0.996 52 R CB 0.363 30.666 30.300 0.006 0.000 0.901 52 R HN 0.458 nan 8.270 nan 0.000 0.456 53 S N -3.116 112.588 115.700 0.007 0.000 2.546 53 S HA 0.158 4.628 4.470 0.000 0.000 0.282 53 S C 1.097 175.701 174.600 0.007 0.000 1.074 53 S CA 0.177 58.380 58.200 0.006 0.000 1.254 53 S CB 1.071 64.274 63.200 0.005 0.000 1.103 53 S HN 0.315 nan 8.310 nan 0.000 0.589 54 G N 2.065 110.871 108.800 0.009 0.000 2.176 54 G HA2 -0.204 3.756 3.960 0.000 0.000 0.252 54 G HA3 -0.204 3.756 3.960 0.000 0.000 0.252 54 G C -0.188 174.719 174.900 0.011 0.000 1.024 54 G CA 0.815 45.922 45.100 0.011 0.000 0.755 54 G HN 1.016 nan 8.290 nan 0.000 0.507 55 K N -2.260 118.146 120.400 0.010 0.000 2.308 55 K HA 0.770 5.090 4.320 0.000 0.000 0.268 55 K C 0.130 176.731 176.600 0.002 0.000 0.992 55 K CA -0.202 56.089 56.287 0.007 0.000 0.836 55 K CB -0.045 32.457 32.500 0.004 0.000 1.507 55 K HN 0.311 nan 8.250 nan 0.000 0.394 56 S N 0.675 116.370 115.700 -0.008 0.000 4.120 56 S HA 0.031 4.501 4.470 0.000 0.000 0.215 56 S C 0.240 174.816 174.600 -0.040 0.000 1.347 56 S CA -0.108 58.070 58.200 -0.036 0.000 0.889 56 S CB -0.812 62.362 63.200 -0.044 0.000 1.585 56 S HN 0.582 nan 8.310 nan 0.000 0.447 57 E N 2.362 122.548 120.200 -0.024 0.000 2.338 57 E HA -0.090 4.260 4.350 0.000 0.000 0.197 57 E C 1.665 178.266 176.600 0.003 0.000 1.007 57 E CA 0.749 57.146 56.400 -0.005 0.000 0.849 57 E CB -0.199 29.505 29.700 0.007 0.000 0.774 57 E HN 0.784 nan 8.360 nan 0.000 0.506 58 L N -0.883 120.307 121.223 -0.055 0.000 2.349 58 L HA -0.037 4.303 4.340 0.000 0.000 0.220 58 L C 1.511 178.323 176.870 -0.096 0.000 1.130 58 L CA 1.550 56.322 54.840 -0.114 0.000 0.791 58 L CB -0.511 41.296 42.059 -0.419 0.000 0.918 58 L HN 0.006 nan 8.230 nan 0.000 0.444 59 E N 0.933 121.093 120.200 -0.067 0.000 2.112 59 E HA 0.007 4.357 4.350 0.000 0.000 0.190 59 E C 2.268 178.883 176.600 0.025 0.000 0.979 59 E CA 0.874 57.257 56.400 -0.028 0.000 0.814 59 E CB -0.183 29.497 29.700 -0.035 0.000 0.762 59 E HN 0.665 nan 8.360 nan 0.000 0.460 60 A N 0.582 123.421 122.820 0.032 0.000 2.209 60 A HA -0.098 4.222 4.320 0.000 0.000 0.212 60 A C 1.716 179.343 177.584 0.072 0.000 1.158 60 A CA 0.279 52.339 52.037 0.038 0.000 0.742 60 A CB -0.714 18.294 19.000 0.014 0.000 0.790 60 A HN 0.271 nan 8.150 nan 0.000 0.472 61 F N 0.843 120.753 119.950 -0.066 0.000 2.154 61 F HA -0.253 4.274 4.527 0.000 0.000 0.301 61 F C 2.254 178.040 175.800 -0.023 0.000 1.087 61 F CA 2.116 60.082 58.000 -0.057 0.000 1.274 61 F CB 0.067 38.999 39.000 -0.113 0.000 1.009 61 F HN 0.400 nan 8.300 nan 0.000 0.485 62 E N 0.238 120.577 120.200 0.233 0.000 2.023 62 E HA -0.194 4.156 4.350 0.000 0.000 0.196 62 E C 1.905 178.542 176.600 0.062 0.000 1.003 62 E CA 2.067 58.549 56.400 0.137 0.000 0.809 62 E CB -0.658 29.098 29.700 0.093 0.000 0.755 62 E HN 0.204 nan 8.360 nan 0.000 0.449 63 V N 0.621 120.557 119.914 0.038 0.000 3.241 63 V HA -0.109 4.011 4.120 0.000 0.000 0.269 63 V C 1.885 177.976 176.094 -0.006 0.000 1.151 63 V CA 1.341 63.650 62.300 0.014 0.000 1.158 63 V CB -0.749 31.080 31.823 0.010 0.000 0.764 63 V HN 0.448 nan 8.190 nan 0.000 0.508 64 A N -0.405 122.400 122.820 -0.024 0.000 1.909 64 A HA 0.119 4.439 4.320 0.000 0.000 0.209 64 A C 1.862 179.426 177.584 -0.034 0.000 1.247 64 A CA 0.448 52.455 52.037 -0.049 0.000 0.660 64 A CB -0.420 18.520 19.000 -0.101 0.000 0.910 64 A HN 0.359 nan 8.150 nan 0.000 0.465 65 L N 0.940 122.143 121.223 -0.033 0.000 2.189 65 L HA -0.211 4.129 4.340 0.000 0.000 0.214 65 L C 2.206 179.101 176.870 0.042 0.000 1.097 65 L CA 1.773 56.626 54.840 0.022 0.000 0.764 65 L CB -0.655 41.458 42.059 0.090 0.000 0.900 65 L HN 0.491 nan 8.230 nan 0.000 0.436 66 E N -0.661 119.558 120.200 0.032 0.000 2.118 66 E HA -0.219 4.131 4.350 0.000 0.000 0.195 66 E C 1.573 178.181 176.600 0.013 0.000 0.992 66 E CA 1.312 57.729 56.400 0.028 0.000 0.804 66 E CB -0.117 29.595 29.700 0.020 0.000 0.741 66 E HN 0.630 nan 8.360 nan 0.000 0.458 67 N N -0.034 118.665 118.700 -0.001 0.000 2.415 67 N HA -0.056 4.684 4.740 0.000 0.000 0.176 67 N C 1.767 177.263 175.510 -0.023 0.000 1.042 67 N CA 0.607 53.641 53.050 -0.026 0.000 0.902 67 N CB 0.378 38.845 38.487 -0.033 0.000 0.986 67 N HN 0.049 nan 8.380 nan 0.000 0.447 68 V N 1.717 121.646 119.914 0.025 0.000 2.599 68 V HA -0.028 4.093 4.120 0.000 0.000 0.245 68 V C 1.085 177.284 176.094 0.176 0.000 1.046 68 V CA 0.223 62.584 62.300 0.102 0.000 1.065 68 V CB -0.419 31.470 31.823 0.110 0.000 0.703 68 V HN 0.331 nan 8.190 nan 0.000 0.464 69 R N 3.248 123.818 120.500 0.117 0.000 2.480 69 R HA 0.123 4.463 4.340 0.000 0.000 0.303 69 R C -2.437 173.954 176.300 0.153 0.000 0.985 69 R CA -0.795 55.382 56.100 0.128 0.000 1.051 69 R CB -0.423 29.931 30.300 0.089 0.000 0.935 69 R HN 0.260 nan 8.270 nan 0.000 0.410 70 P HA 0.058 nan 4.420 nan 0.000 0.282 70 P C -0.207 177.274 177.300 0.300 0.000 1.287 70 P CA -0.477 62.852 63.100 0.382 0.000 0.792 70 P CB 1.397 33.401 31.700 0.507 0.000 1.163 71 T N -2.126 112.623 114.554 0.325 0.000 2.990 71 T HA 0.209 4.559 4.350 0.000 0.000 0.249 71 T C 0.437 175.184 174.700 0.078 0.000 1.039 71 T CA 0.216 62.396 62.100 0.132 0.000 1.036 71 T CB -0.364 68.545 68.868 0.068 0.000 0.994 71 T HN 0.311 nan 8.240 nan 0.000 0.489 72 V N -0.434 119.530 119.914 0.084 0.000 2.962 72 V HA 0.816 4.936 4.120 0.000 0.000 0.313 72 V C -1.085 175.072 176.094 0.106 0.000 1.099 72 V CA -1.161 61.170 62.300 0.052 0.000 0.971 72 V CB 2.010 33.825 31.823 -0.014 0.000 1.028 72 V HN 0.295 nan 8.190 nan 0.000 0.430 73 E N 1.522 121.769 120.200 0.079 0.000 2.331 73 E HA 0.665 5.015 4.350 0.000 0.000 0.275 73 E C -1.515 175.125 176.600 0.067 0.000 0.895 73 E CA -0.899 55.557 56.400 0.093 0.000 0.753 73 E CB 2.647 32.383 29.700 0.059 0.000 1.216 73 E HN 0.965 nan 8.360 nan 0.000 0.434 74 V N 1.358 121.318 119.914 0.076 0.000 2.370 74 V HA 0.626 4.746 4.120 0.000 0.000 0.279 74 V C -0.429 175.696 176.094 0.051 0.000 1.029 74 V CA -0.670 61.665 62.300 0.057 0.000 0.870 74 V CB 0.853 32.709 31.823 0.056 0.000 0.984 74 V HN 0.564 nan 8.190 nan 0.000 0.451 75 K N 1.944 122.369 120.400 0.043 0.000 2.378 75 K HA 0.582 4.902 4.320 0.000 0.000 0.244 75 K C 0.107 176.731 176.600 0.040 0.000 1.039 75 K CA -0.739 55.570 56.287 0.037 0.000 0.863 75 K CB 1.695 34.213 32.500 0.029 0.000 1.326 75 K HN 0.662 nan 8.250 nan 0.000 0.460 76 S N 1.141 116.862 115.700 0.035 0.000 2.973 76 S HA -0.041 4.429 4.470 0.000 0.000 0.357 76 S C -0.442 174.184 174.600 0.043 0.000 1.159 76 S CA 0.378 58.601 58.200 0.037 0.000 1.423 76 S CB -0.439 62.778 63.200 0.029 0.000 1.115 76 S HN 0.394 nan 8.310 nan 0.000 0.563 77 R N 3.145 123.679 120.500 0.057 0.000 2.687 77 R HA 0.142 4.482 4.340 0.000 0.000 0.264 77 R C 0.868 177.224 176.300 0.095 0.000 1.715 77 R CA -0.329 55.815 56.100 0.073 0.000 1.633 77 R CB 0.546 30.895 30.300 0.083 0.000 1.353 77 R HN 0.716 nan 8.270 nan 0.000 0.653 78 R N -0.175 120.368 120.500 0.071 0.000 2.319 78 R HA 0.048 4.388 4.340 0.000 0.000 0.204 78 R C 0.965 177.297 176.300 0.053 0.000 0.954 78 R CA 0.116 56.258 56.100 0.071 0.000 1.066 78 R CB -0.160 30.170 30.300 0.049 0.000 0.991 78 R HN 0.058 nan 8.270 nan 0.000 0.486 79 V N 1.568 121.508 119.914 0.043 0.000 2.236 79 V HA -0.300 3.820 4.120 0.000 0.000 0.255 79 V C 2.141 178.193 176.094 -0.069 0.000 1.068 79 V CA 2.247 64.541 62.300 -0.010 0.000 1.044 79 V CB -0.958 30.861 31.823 -0.006 0.000 0.653 79 V HN 0.712 nan 8.190 nan 0.000 0.448 80 G N -1.258 107.461 108.800 -0.135 0.000 3.375 80 G HA2 0.372 4.332 3.960 0.000 0.000 0.247 80 G HA3 0.372 4.332 3.960 0.000 0.000 0.247 80 G C 1.176 176.013 174.900 -0.105 0.000 1.343 80 G CA 0.614 45.566 45.100 -0.245 0.000 1.368 80 G HN 1.211 nan 8.290 nan 0.000 0.549 81 G N -0.828 107.945 108.800 -0.045 0.000 2.212 81 G HA2 -0.162 3.798 3.960 0.000 0.000 0.266 81 G HA3 -0.162 3.798 3.960 0.000 0.000 0.266 81 G C 0.500 175.412 174.900 0.021 0.000 0.978 81 G CA 0.930 46.022 45.100 -0.013 0.000 0.632 81 G HN 1.925 nan 8.290 nan 0.000 0.537 82 S N -1.833 113.896 115.700 0.049 0.000 2.565 82 S HA 0.570 5.040 4.470 0.000 0.000 0.269 82 S C -0.292 174.390 174.600 0.136 0.000 1.153 82 S CA 0.427 58.679 58.200 0.087 0.000 0.835 82 S CB 1.031 64.290 63.200 0.098 0.000 1.122 82 S HN 1.203 nan 8.310 nan 0.000 0.462 83 T N 2.370 117.002 114.554 0.129 0.000 2.357 83 T HA -0.099 4.251 4.350 0.000 0.000 0.212 83 T C -0.720 174.125 174.700 0.241 0.000 1.167 83 T CA 1.147 63.337 62.100 0.151 0.000 2.724 83 T CB -1.504 67.428 68.868 0.106 0.000 0.994 83 T HN 0.574 nan 8.240 nan 0.000 0.380 84 Y N 3.373 123.719 120.300 0.077 0.000 2.919 84 Y HA 0.297 4.847 4.550 0.000 0.000 0.341 84 Y C 0.270 176.203 175.900 0.055 0.000 1.045 84 Y CA -0.904 57.235 58.100 0.065 0.000 1.218 84 Y CB 0.510 38.966 38.460 -0.006 0.000 1.137 84 Y HN 0.508 nan 8.280 nan 0.000 0.577 85 Q N 3.765 123.560 119.800 -0.008 0.000 2.368 85 Q HA 0.445 4.785 4.340 0.000 0.000 0.263 85 Q C -0.402 175.558 176.000 -0.067 0.000 1.009 85 Q CA -1.043 54.758 55.803 -0.003 0.000 0.818 85 Q CB 2.363 31.125 28.738 0.039 0.000 1.239 85 Q HN 0.493 nan 8.270 nan 0.000 0.464 86 V N 3.943 123.800 119.914 -0.096 0.000 5.695 86 V HA -0.227 3.893 4.120 0.000 0.000 0.267 86 V C -1.365 174.733 176.094 0.006 0.000 0.705 86 V CA 0.550 62.832 62.300 -0.031 0.000 0.971 86 V CB -0.658 31.171 31.823 0.010 0.000 1.119 86 V HN 0.867 nan 8.190 nan 0.000 0.429 87 P HA 0.105 nan 4.420 nan 0.000 0.219 87 P C 0.493 177.804 177.300 0.019 0.000 1.154 87 P CA 0.999 64.109 63.100 0.017 0.000 0.826 87 P CB 0.208 31.914 31.700 0.011 0.000 0.795 88 V N 0.912 120.833 119.914 0.011 0.000 3.706 88 V HA -0.226 3.894 4.120 0.000 0.000 0.528 88 V C 0.778 176.879 176.094 0.012 0.000 0.682 88 V CA 0.248 62.554 62.300 0.011 0.000 2.086 88 V CB -1.688 30.144 31.823 0.015 0.000 2.492 88 V HN 0.546 nan 8.190 nan 0.000 0.516 89 E N 3.803 124.009 120.200 0.009 0.000 2.458 89 E HA 0.357 4.707 4.350 0.000 0.000 0.264 89 E C 0.210 176.822 176.600 0.020 0.000 1.097 89 E CA -0.197 56.212 56.400 0.016 0.000 0.973 89 E CB 1.036 30.744 29.700 0.014 0.000 0.963 89 E HN 1.524 nan 8.360 nan 0.000 0.451 90 V N 0.014 119.945 119.914 0.027 0.000 2.465 90 V HA 0.396 4.516 4.120 0.000 0.000 0.279 90 V C 0.036 176.140 176.094 0.017 0.000 1.045 90 V CA -1.108 61.203 62.300 0.019 0.000 0.938 90 V CB 1.061 32.892 31.823 0.014 0.000 0.986 90 V HN 0.572 nan 8.190 nan 0.000 0.467 91 R N 5.304 125.811 120.500 0.011 0.000 2.698 91 R HA 0.219 4.559 4.340 0.000 0.000 0.266 91 R C -1.543 174.765 176.300 0.013 0.000 1.026 91 R CA -0.981 55.126 56.100 0.011 0.000 1.102 91 R CB -0.196 30.108 30.300 0.007 0.000 0.978 91 R HN 0.555 nan 8.270 nan 0.000 0.436 92 P HA -0.256 nan 4.420 nan 0.000 0.218 92 P C 0.858 178.168 177.300 0.017 0.000 1.154 92 P CA 1.638 64.749 63.100 0.019 0.000 0.872 92 P CB -0.079 31.632 31.700 0.018 0.000 0.790 93 V N -3.125 116.796 119.914 0.012 0.000 3.284 93 V HA -0.134 3.986 4.120 0.000 0.000 0.273 93 V C 1.733 177.830 176.094 0.005 0.000 1.178 93 V CA 1.600 63.905 62.300 0.009 0.000 1.177 93 V CB -0.996 30.831 31.823 0.005 0.000 0.793 93 V HN 0.092 nan 8.190 nan 0.000 0.536 94 R N -0.614 119.888 120.500 0.002 0.000 2.344 94 R HA 0.277 4.617 4.340 0.000 0.000 0.209 94 R C 2.186 178.477 176.300 -0.015 0.000 0.886 94 R CA 0.110 56.202 56.100 -0.013 0.000 1.040 94 R CB -0.013 30.277 30.300 -0.016 0.000 1.114 94 R HN 0.388 nan 8.270 nan 0.000 0.547 95 R N 1.101 121.607 120.500 0.009 0.000 2.081 95 R HA 0.021 4.361 4.340 0.000 0.000 0.235 95 R C 1.646 177.961 176.300 0.025 0.000 1.131 95 R CA 1.463 57.579 56.100 0.027 0.000 0.960 95 R CB -0.198 30.131 30.300 0.047 0.000 0.856 95 R HN 0.246 nan 8.270 nan 0.000 0.436 96 N N -0.828 117.890 118.700 0.030 0.000 2.388 96 N HA 0.060 4.800 4.740 0.000 0.000 0.176 96 N C 1.324 176.852 175.510 0.029 0.000 1.062 96 N CA 0.784 53.864 53.050 0.050 0.000 0.895 96 N CB 0.286 38.825 38.487 0.087 0.000 1.018 96 N HN 0.161 nan 8.380 nan 0.000 0.456 97 A N 1.673 124.489 122.820 -0.006 0.000 1.930 97 A HA 0.004 4.324 4.320 0.000 0.000 0.217 97 A C 2.197 179.707 177.584 -0.123 0.000 1.175 97 A CA 0.657 52.672 52.037 -0.036 0.000 0.627 97 A CB -0.598 18.377 19.000 -0.041 0.000 0.815 97 A HN 0.169 nan 8.150 nan 0.000 0.443 98 L N -0.862 120.254 121.223 -0.179 0.000 2.217 98 L HA -0.116 4.224 4.340 0.000 0.000 0.211 98 L C 2.882 179.459 176.870 -0.488 0.000 1.107 98 L CA 0.875 55.489 54.840 -0.377 0.000 0.783 98 L CB -0.294 41.539 42.059 -0.377 0.000 0.919 98 L HN 0.451 nan 8.230 nan 0.000 0.442 99 A N -0.166 122.536 122.820 -0.196 0.000 1.902 99 A HA -0.256 4.064 4.320 0.000 0.000 0.217 99 A C 2.169 179.749 177.584 -0.006 0.000 1.181 99 A CA 1.721 53.756 52.037 -0.002 0.000 0.623 99 A CB -0.422 18.620 19.000 0.070 0.000 0.818 99 A HN 0.413 nan 8.150 nan 0.000 0.443 100 M N -0.825 118.750 119.600 -0.040 0.000 2.149 100 M HA -0.176 4.304 4.480 0.000 0.000 0.261 100 M C 2.238 178.444 176.300 -0.157 0.000 1.064 100 M CA 1.287 56.529 55.300 -0.096 0.000 1.102 100 M CB -0.352 32.215 32.600 -0.054 0.000 1.369 100 M HN 0.241 nan 8.290 nan 0.000 0.408 101 R N -0.276 120.095 120.500 -0.216 0.000 2.081 101 R HA -0.134 4.206 4.340 0.000 0.000 0.235 101 R C 1.915 178.128 176.300 -0.146 0.000 1.131 101 R CA 1.380 57.325 56.100 -0.259 0.000 0.960 101 R CB -0.576 29.466 30.300 -0.430 0.000 0.856 101 R HN 0.548 nan 8.270 nan 0.000 0.436 102 W N 0.454 121.720 121.300 -0.058 0.000 2.576 102 W HA 0.134 4.794 4.660 0.000 0.000 0.270 102 W C 2.026 178.497 176.519 -0.080 0.000 1.255 102 W CA -0.237 57.074 57.345 -0.057 0.000 1.314 102 W CB -0.578 28.856 29.460 -0.043 0.000 1.101 102 W HN 0.011 nan 8.180 nan 0.000 0.595 103 I N -0.012 120.612 120.570 0.091 0.000 2.286 103 I HA -0.281 3.889 4.170 0.000 0.000 0.248 103 I C 2.124 178.187 176.117 -0.090 0.000 1.115 103 I CA 1.111 62.388 61.300 -0.038 0.000 1.392 103 I CB -0.703 37.218 38.000 -0.131 0.000 1.065 103 I HN -0.288 nan 8.210 nan 0.000 0.418 104 V N 1.031 120.878 119.914 -0.111 0.000 2.535 104 V HA -0.179 3.941 4.120 0.000 0.000 0.246 104 V C 2.439 178.510 176.094 -0.038 0.000 1.045 104 V CA 1.725 63.958 62.300 -0.111 0.000 1.058 104 V CB -0.641 31.094 31.823 -0.146 0.000 0.689 104 V HN 0.567 nan 8.190 nan 0.000 0.461 105 E N 1.741 121.947 120.200 0.009 0.000 2.153 105 E HA -0.181 4.169 4.350 0.000 0.000 0.194 105 E C 2.038 178.657 176.600 0.031 0.000 0.988 105 E CA 1.492 57.915 56.400 0.038 0.000 0.811 105 E CB -0.364 29.384 29.700 0.081 0.000 0.746 105 E HN 0.482 nan 8.360 nan 0.000 0.466 106 A N 1.537 124.376 122.820 0.031 0.000 1.969 106 A HA 0.066 4.386 4.320 0.000 0.000 0.218 106 A C 2.481 180.063 177.584 -0.002 0.000 1.169 106 A CA 1.481 53.523 52.037 0.009 0.000 0.635 106 A CB -0.687 18.316 19.000 0.005 0.000 0.810 106 A HN 0.441 nan 8.150 nan 0.000 0.445 107 A N -0.409 122.404 122.820 -0.011 0.000 2.015 107 A HA -0.091 4.229 4.320 0.000 0.000 0.219 107 A C 2.125 179.707 177.584 -0.004 0.000 1.163 107 A CA 1.720 53.750 52.037 -0.011 0.000 0.646 107 A CB -0.404 18.577 19.000 -0.031 0.000 0.806 107 A HN 0.498 nan 8.150 nan 0.000 0.448 108 R N 0.182 120.679 120.500 -0.005 0.000 2.080 108 R HA -0.095 4.245 4.340 0.000 0.000 0.236 108 R C 1.204 177.505 176.300 0.002 0.000 1.137 108 R CA 1.831 57.930 56.100 -0.001 0.000 0.943 108 R CB -0.048 30.252 30.300 0.001 0.000 0.846 108 R HN 0.272 nan 8.270 nan 0.000 0.431 109 K N -0.037 120.365 120.400 0.002 0.000 2.374 109 K HA 0.095 4.415 4.320 0.000 0.000 0.196 109 K C 1.487 178.088 176.600 0.001 0.000 1.023 109 K CA -0.012 56.276 56.287 0.002 0.000 1.103 109 K CB 0.216 32.717 32.500 0.002 0.000 0.848 109 K HN 0.189 nan 8.250 nan 0.000 0.528 110 R N 0.630 121.131 120.500 0.002 0.000 2.159 110 R HA -0.260 4.080 4.340 0.000 0.000 0.252 110 R C 1.286 177.587 176.300 0.001 0.000 1.144 110 R CA 2.313 58.413 56.100 0.001 0.000 0.961 110 R CB -0.127 30.174 30.300 0.002 0.000 0.877 110 R HN 0.517 nan 8.270 nan 0.000 0.444 111 G N -0.332 108.470 108.800 0.004 0.000 2.259 111 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 111 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 111 G C -0.482 174.422 174.900 0.005 0.000 1.001 111 G CA 0.145 45.247 45.100 0.004 0.000 0.627 111 G HN 0.495 nan 8.290 nan 0.000 0.501 112 D N 1.414 121.818 120.400 0.008 0.000 2.449 112 D HA 0.425 5.065 4.640 0.000 0.000 0.236 112 D C 1.478 177.786 176.300 0.012 0.000 1.149 112 D CA 0.553 54.559 54.000 0.010 0.000 0.878 112 D CB 0.694 41.502 40.800 0.013 0.000 1.198 112 D HN 0.415 nan 8.370 nan 0.000 0.446 113 K N 0.629 121.035 120.400 0.011 0.000 2.044 113 K HA -0.216 4.104 4.320 0.000 0.000 0.224 113 K C 1.020 177.629 176.600 0.014 0.000 1.056 113 K CA 1.885 58.179 56.287 0.012 0.000 0.962 113 K CB -0.304 32.203 32.500 0.011 0.000 0.730 113 K HN 0.596 nan 8.250 nan 0.000 0.453 114 S N -1.151 114.560 115.700 0.019 0.000 2.704 114 S HA 0.272 4.742 4.470 0.000 0.000 0.305 114 S C 0.724 175.342 174.600 0.030 0.000 1.107 114 S CA -0.995 57.219 58.200 0.023 0.000 0.993 114 S CB 1.769 64.984 63.200 0.025 0.000 1.110 114 S HN 0.191 nan 8.310 nan 0.000 0.534 115 M N 1.047 120.668 119.600 0.035 0.000 2.349 115 M HA 0.071 4.551 4.480 0.000 0.000 0.266 115 M C 1.891 178.229 176.300 0.064 0.000 1.076 115 M CA 1.923 57.249 55.300 0.044 0.000 1.126 115 M CB -1.621 31.004 32.600 0.042 0.000 1.392 115 M HN 0.944 nan 8.290 nan 0.000 0.440 116 A N 1.281 124.142 122.820 0.068 0.000 1.917 116 A HA -0.191 4.129 4.320 0.000 0.000 0.219 116 A C 2.122 179.752 177.584 0.076 0.000 1.182 116 A CA 1.742 53.829 52.037 0.083 0.000 0.633 116 A CB -0.994 18.047 19.000 0.070 0.000 0.819 116 A HN 0.605 nan 8.150 nan 0.000 0.448 117 L N -1.715 119.540 121.223 0.053 0.000 2.179 117 L HA -0.074 4.266 4.340 0.000 0.000 0.208 117 L C 2.785 179.680 176.870 0.042 0.000 1.096 117 L CA 0.798 55.665 54.840 0.044 0.000 0.779 117 L CB -0.410 41.667 42.059 0.030 0.000 0.922 117 L HN 0.344 nan 8.230 nan 0.000 0.443 118 R N -0.217 120.307 120.500 0.040 0.000 2.091 118 R HA -0.141 4.200 4.340 0.000 0.000 0.238 118 R C 2.146 178.471 176.300 0.042 0.000 1.136 118 R CA 1.091 57.211 56.100 0.032 0.000 0.959 118 R CB -0.152 30.163 30.300 0.025 0.000 0.856 118 R HN 0.230 nan 8.270 nan 0.000 0.437 119 L N -0.298 120.970 121.223 0.074 0.000 2.068 119 L HA -0.010 4.330 4.340 0.000 0.000 0.204 119 L C 2.455 179.394 176.870 0.117 0.000 1.076 119 L CA 1.633 56.544 54.840 0.117 0.000 0.753 119 L CB -1.270 40.930 42.059 0.234 0.000 0.910 119 L HN 0.197 nan 8.230 nan 0.000 0.439 120 A N -0.058 122.821 122.820 0.098 0.000 1.968 120 A HA -0.156 4.164 4.320 0.000 0.000 0.217 120 A C 2.031 179.636 177.584 0.035 0.000 1.169 120 A CA 1.222 53.300 52.037 0.069 0.000 0.638 120 A CB -0.385 18.654 19.000 0.065 0.000 0.812 120 A HN 0.410 nan 8.150 nan 0.000 0.446 121 N N 0.052 118.769 118.700 0.030 0.000 2.106 121 N HA -0.148 4.592 4.740 0.000 0.000 0.188 121 N C 1.708 177.221 175.510 0.006 0.000 1.029 121 N CA 1.661 54.720 53.050 0.014 0.000 0.848 121 N CB -0.444 38.051 38.487 0.013 0.000 1.007 121 N HN 0.610 nan 8.380 nan 0.000 0.423 122 E N 0.729 120.935 120.200 0.010 0.000 2.153 122 E HA -0.065 4.285 4.350 0.000 0.000 0.194 122 E C 1.857 178.451 176.600 -0.010 0.000 0.988 122 E CA 0.456 56.855 56.400 -0.001 0.000 0.811 122 E CB -0.382 29.318 29.700 0.001 0.000 0.746 122 E HN 0.175 nan 8.360 nan 0.000 0.466 123 L N 0.093 121.311 121.223 -0.009 0.000 2.012 123 L HA -0.176 4.164 4.340 0.000 0.000 0.210 123 L C 2.475 179.314 176.870 -0.053 0.000 1.073 123 L CA 2.052 56.859 54.840 -0.055 0.000 0.748 123 L CB -1.033 40.961 42.059 -0.109 0.000 0.891 123 L HN 0.191 nan 8.230 nan 0.000 0.431 124 S N -0.748 114.934 115.700 -0.030 0.000 2.359 124 S HA -0.255 4.215 4.470 0.000 0.000 0.223 124 S C 1.751 176.338 174.600 -0.022 0.000 1.039 124 S CA 1.839 60.026 58.200 -0.022 0.000 1.042 124 S CB -0.443 62.751 63.200 -0.010 0.000 0.915 124 S HN 0.560 nan 8.310 nan 0.000 0.439 125 D N 1.311 121.699 120.400 -0.020 0.000 2.123 125 D HA -0.057 4.583 4.640 0.000 0.000 0.196 125 D C 2.201 178.484 176.300 -0.029 0.000 0.992 125 D CA 1.378 55.365 54.000 -0.022 0.000 0.833 125 D CB -0.733 40.055 40.800 -0.021 0.000 0.954 125 D HN 0.512 nan 8.370 nan 0.000 0.455 126 A N 0.885 123.685 122.820 -0.033 0.000 1.902 126 A HA -0.026 4.294 4.320 0.000 0.000 0.217 126 A C 2.313 179.876 177.584 -0.036 0.000 1.181 126 A CA 2.148 54.163 52.037 -0.036 0.000 0.623 126 A CB -0.698 18.279 19.000 -0.039 0.000 0.818 126 A HN 0.240 nan 8.150 nan 0.000 0.443 127 A N -0.275 122.522 122.820 -0.037 0.000 1.933 127 A HA -0.151 4.169 4.320 0.000 0.000 0.218 127 A C 1.796 179.367 177.584 -0.023 0.000 1.175 127 A CA 1.499 53.520 52.037 -0.028 0.000 0.628 127 A CB -0.478 18.505 19.000 -0.027 0.000 0.814 127 A HN 0.615 nan 8.150 nan 0.000 0.444 128 E N -0.197 119.989 120.200 -0.023 0.000 2.516 128 E HA -0.100 4.250 4.350 0.000 0.000 0.199 128 E C 0.056 176.641 176.600 -0.025 0.000 1.069 128 E CA 0.211 56.598 56.400 -0.021 0.000 0.876 128 E CB -0.178 29.510 29.700 -0.019 0.000 0.843 128 E HN 0.586 nan 8.360 nan 0.000 0.530 129 N N 0.194 118.876 118.700 -0.031 0.000 2.805 129 N HA -0.334 4.406 4.740 0.000 0.000 0.241 129 N C 1.110 176.595 175.510 -0.043 0.000 1.007 129 N CA 1.606 54.633 53.050 -0.039 0.000 0.961 129 N CB -0.869 37.595 38.487 -0.038 0.000 1.121 129 N HN 0.273 nan 8.380 nan 0.000 0.600 130 K N 1.633 122.012 120.400 -0.036 0.000 2.160 130 K HA -0.077 4.243 4.320 0.000 0.000 0.206 130 K C 1.236 177.812 176.600 -0.041 0.000 1.047 130 K CA 1.244 57.510 56.287 -0.036 0.000 0.930 130 K CB -0.416 32.068 32.500 -0.027 0.000 0.720 130 K HN 0.315 nan 8.250 nan 0.000 0.450 131 G N 0.095 108.871 108.800 -0.041 0.000 2.460 131 G HA2 -0.125 3.835 3.960 0.000 0.000 0.230 131 G HA3 -0.125 3.835 3.960 0.000 0.000 0.230 131 G C 0.474 175.340 174.900 -0.057 0.000 1.248 131 G CA 0.061 45.135 45.100 -0.043 0.000 0.863 131 G HN 0.266 nan 8.290 nan 0.000 0.549 132 T N 2.064 116.588 114.554 -0.050 0.000 2.985 132 T HA 0.037 4.387 4.350 0.000 0.000 0.266 132 T C 2.768 177.424 174.700 -0.073 0.000 1.076 132 T CA 1.324 63.388 62.100 -0.061 0.000 1.135 132 T CB -0.066 68.778 68.868 -0.040 0.000 0.890 132 T HN 0.682 nan 8.240 nan 0.000 0.480 133 A N 1.245 124.044 122.820 -0.034 0.000 1.873 133 A HA -0.016 4.304 4.320 0.000 0.000 0.215 133 A C 2.537 180.080 177.584 -0.069 0.000 1.186 133 A CA 1.193 53.235 52.037 0.009 0.000 0.616 133 A CB -0.996 18.041 19.000 0.061 0.000 0.823 133 A HN 0.337 nan 8.150 nan 0.000 0.442 134 V N 0.200 120.071 119.914 -0.071 0.000 2.407 134 V HA -0.267 3.853 4.120 0.000 0.000 0.248 134 V C 2.496 178.476 176.094 -0.189 0.000 1.055 134 V CA 2.363 64.595 62.300 -0.113 0.000 1.049 134 V CB -0.702 31.068 31.823 -0.088 0.000 0.662 134 V HN 0.651 nan 8.190 nan 0.000 0.455 135 K N 0.423 120.719 120.400 -0.173 0.000 2.032 135 K HA -0.256 4.064 4.320 0.000 0.000 0.209 135 K C 2.216 178.636 176.600 -0.299 0.000 1.048 135 K CA 1.821 57.992 56.287 -0.193 0.000 0.927 135 K CB -0.162 32.252 32.500 -0.144 0.000 0.712 135 K HN 0.419 nan 8.250 nan 0.000 0.441 136 K N 0.216 120.362 120.400 -0.422 0.000 2.089 136 K HA -0.223 4.097 4.320 0.000 0.000 0.210 136 K C 2.316 178.290 176.600 -1.043 0.000 1.048 136 K CA 1.545 57.390 56.287 -0.737 0.000 0.926 136 K CB -0.207 31.727 32.500 -0.944 0.000 0.714 136 K HN 0.129 nan 8.250 nan 0.000 0.448 137 R N 1.465 121.345 120.500 -1.033 0.000 2.070 137 R HA -0.151 4.189 4.340 0.000 0.000 0.233 137 R C 1.813 177.886 176.300 -0.378 0.000 1.137 137 R CA 1.623 57.281 56.100 -0.736 0.000 0.945 137 R CB -0.177 29.939 30.300 -0.307 0.000 0.845 137 R HN 0.181 nan 8.270 nan 0.000 0.430 138 E N 1.067 121.069 120.200 -0.331 0.000 2.130 138 E HA -0.188 4.162 4.350 0.000 0.000 0.196 138 E C 1.668 178.204 176.600 -0.107 0.000 0.998 138 E CA 1.301 57.584 56.400 -0.194 0.000 0.806 138 E CB -0.326 29.272 29.700 -0.171 0.000 0.738 138 E HN 0.408 nan 8.360 nan 0.000 0.459 139 D N 0.298 120.595 120.400 -0.172 0.000 2.133 139 D HA -0.140 4.500 4.640 0.000 0.000 0.195 139 D C 2.064 178.323 176.300 -0.067 0.000 0.997 139 D CA 0.929 54.852 54.000 -0.127 0.000 0.840 139 D CB -0.284 40.412 40.800 -0.172 0.000 0.947 139 D HN 0.066 nan 8.370 nan 0.000 0.452 140 V N 0.504 120.379 119.914 -0.066 0.000 2.667 140 V HA -0.180 3.940 4.120 0.000 0.000 0.252 140 V C 2.128 178.295 176.094 0.121 0.000 1.065 140 V CA 1.341 63.676 62.300 0.059 0.000 1.083 140 V CB -0.475 31.441 31.823 0.154 0.000 0.692 140 V HN 0.369 nan 8.190 nan 0.000 0.468 141 H N 0.168 119.212 119.070 -0.044 0.000 2.343 141 H HA 0.000 4.556 4.556 0.000 0.000 0.303 141 H C 2.578 177.890 175.328 -0.027 0.000 1.068 141 H CA 1.173 57.208 56.048 -0.022 0.000 1.359 141 H CB 0.140 29.889 29.762 -0.021 0.000 1.402 141 H HN 0.309 nan 8.280 nan 0.000 0.515 142 R N 0.166 120.708 120.500 0.070 0.000 2.178 142 R HA -0.211 4.129 4.340 0.000 0.000 0.257 142 R C 2.282 178.576 176.300 -0.012 0.000 1.163 142 R CA 1.692 57.798 56.100 0.009 0.000 0.981 142 R CB -0.167 30.126 30.300 -0.012 0.000 0.878 142 R HN 0.367 nan 8.270 nan 0.000 0.454 143 M N -0.814 118.781 119.600 -0.008 0.000 2.156 143 M HA 0.003 4.483 4.480 0.000 0.000 0.238 143 M C 1.983 178.270 176.300 -0.021 0.000 1.165 143 M CA 1.762 57.051 55.300 -0.018 0.000 1.153 143 M CB -0.027 32.567 32.600 -0.010 0.000 1.200 143 M HN 0.180 nan 8.290 nan 0.000 0.442 144 A N -0.508 122.303 122.820 -0.016 0.000 2.044 144 A HA -0.058 4.262 4.320 0.000 0.000 0.213 144 A C 1.665 179.219 177.584 -0.050 0.000 1.169 144 A CA 1.268 53.294 52.037 -0.019 0.000 0.724 144 A CB -0.505 18.498 19.000 0.005 0.000 0.840 144 A HN 0.703 nan 8.150 nan 0.000 0.463 145 E N 1.048 121.186 120.200 -0.103 0.000 2.106 145 E HA -0.018 4.332 4.350 0.000 0.000 0.192 145 E C 1.819 178.372 176.600 -0.078 0.000 0.984 145 E CA 1.642 57.955 56.400 -0.144 0.000 0.806 145 E CB -0.537 28.954 29.700 -0.348 0.000 0.750 145 E HN 0.381 nan 8.360 nan 0.000 0.458 146 A N 1.395 124.182 122.820 -0.054 0.000 1.869 146 A HA -0.262 4.058 4.320 0.000 0.000 0.218 146 A C 2.066 179.643 177.584 -0.011 0.000 1.203 146 A CA 1.964 53.984 52.037 -0.028 0.000 0.638 146 A CB -1.057 17.928 19.000 -0.026 0.000 0.831 146 A HN 0.379 nan 8.150 nan 0.000 0.450 147 N N -0.326 118.368 118.700 -0.009 0.000 2.626 147 N HA -0.087 4.653 4.740 0.000 0.000 0.193 147 N C 1.301 176.834 175.510 0.039 0.000 1.213 147 N CA 0.815 53.886 53.050 0.034 0.000 0.914 147 N CB -0.243 38.264 38.487 0.032 0.000 0.994 147 N HN 0.661 nan 8.380 nan 0.000 0.447 148 K N 1.003 121.404 120.400 0.002 0.000 2.144 148 K HA -0.174 4.146 4.320 0.000 0.000 0.209 148 K C 1.461 178.062 176.600 0.002 0.000 1.047 148 K CA 1.596 57.877 56.287 -0.009 0.000 0.927 148 K CB 0.027 32.516 32.500 -0.018 0.000 0.716 148 K HN 0.139 nan 8.250 nan 0.000 0.454 149 A N -0.965 121.875 122.820 0.033 0.000 2.275 149 A HA 0.079 4.399 4.320 0.000 0.000 0.212 149 A C 1.437 179.089 177.584 0.113 0.000 1.201 149 A CA 0.109 52.177 52.037 0.051 0.000 0.843 149 A CB -0.186 18.838 19.000 0.041 0.000 0.873 149 A HN 0.493 nan 8.150 nan 0.000 0.492 150 F N -0.464 119.432 119.950 -0.091 0.000 2.711 150 F HA 0.582 5.109 4.527 0.000 0.000 0.296 150 F C 1.342 177.016 175.800 -0.210 0.000 1.096 150 F CA -0.051 57.878 58.000 -0.119 0.000 1.280 150 F CB -0.312 38.609 39.000 -0.131 0.000 1.060 150 F HN 0.182 nan 8.300 nan 0.000 0.608 151 A N 0.000 122.579 122.820 -0.401 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 51.769 52.037 -0.447 0.000 0.836 151 A CB 0.000 18.885 19.000 -0.191 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486