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 2cfh_1_A DATA FIRST_RESID 15 DATA SEQUENCE SSELFTLTYG ALVTQLCKDY ENDEDVNKQL DKMGFNIGVR LIEDFLARSN DATA SEQUENCE VGRXHDFRET ADVIAKVAFK MYLGITPSIT NWSPAGDEFS LILENNPLVD DATA SEQUENCE FVELPDNHSS LIYSNLLCGV LRGALEMVQM AVEAKFVQDT LKGDGVTEIR DATA SEQUENCE MRFIRRIEDN LP 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.643 174.600 0.072 0.000 1.055 15 S CA 0.000 58.231 58.200 0.051 0.000 1.107 15 S CB 0.000 63.229 63.200 0.048 0.000 0.593 16 S N 1.483 117.235 115.700 0.087 0.000 2.596 16 S HA 0.166 4.619 4.470 -0.029 0.000 0.248 16 S C 1.128 175.816 174.600 0.147 0.000 1.162 16 S CA 0.049 58.331 58.200 0.136 0.000 1.185 16 S CB -0.043 63.255 63.200 0.164 0.000 0.833 16 S HN 0.635 nan 8.310 nan 0.000 0.472 17 E N 1.460 121.724 120.200 0.106 0.000 2.147 17 E HA -0.213 4.119 4.350 -0.029 0.000 0.199 17 E C 1.721 178.383 176.600 0.103 0.000 1.005 17 E CA 1.237 57.696 56.400 0.098 0.000 0.810 17 E CB -0.321 29.423 29.700 0.074 0.000 0.736 17 E HN 0.489 nan 8.360 nan 0.000 0.460 18 L N -0.211 121.077 121.223 0.107 0.000 1.997 18 L HA -0.175 4.147 4.340 -0.029 0.000 0.216 18 L C 2.186 179.141 176.870 0.142 0.000 1.074 18 L CA 2.296 57.202 54.840 0.109 0.000 0.763 18 L CB -0.956 41.171 42.059 0.113 0.000 0.890 18 L HN 0.368 nan 8.230 nan 0.000 0.434 19 F N -0.005 119.979 119.950 0.056 0.000 2.113 19 F HA -0.208 4.305 4.527 -0.024 0.000 0.297 19 F C 2.659 178.519 175.800 0.100 0.000 1.103 19 F CA 2.154 60.194 58.000 0.067 0.000 1.248 19 F CB -0.834 38.193 39.000 0.045 0.000 0.999 19 F HN 0.338 nan 8.300 nan 0.000 0.475 20 T N -0.742 113.878 114.554 0.109 0.000 2.746 20 T HA -0.224 4.108 4.350 -0.029 0.000 0.267 20 T C 2.188 176.884 174.700 -0.007 0.000 1.039 20 T CA 1.751 63.875 62.100 0.040 0.000 1.142 20 T CB -1.105 67.832 68.868 0.115 0.000 0.866 20 T HN 0.392 nan 8.240 nan 0.000 0.444 21 L N 0.812 122.040 121.223 0.009 0.000 2.083 21 L HA -0.089 4.234 4.340 -0.029 0.000 0.209 21 L C 3.139 179.978 176.870 -0.051 0.000 1.083 21 L CA 1.646 56.483 54.840 -0.005 0.000 0.752 21 L CB -0.964 41.105 42.059 0.016 0.000 0.899 21 L HN 0.376 nan 8.230 nan 0.000 0.433 22 T N -1.661 112.843 114.554 -0.084 0.000 2.770 22 T HA -0.211 4.121 4.350 -0.029 0.000 0.263 22 T C 1.685 176.280 174.700 -0.175 0.000 1.039 22 T CA 1.028 63.062 62.100 -0.111 0.000 1.142 22 T CB -0.341 68.477 68.868 -0.083 0.000 0.868 22 T HN 0.255 nan 8.240 nan 0.000 0.435 23 Y N 2.107 122.133 120.300 -0.456 0.000 2.165 23 Y HA -0.105 4.432 4.550 -0.022 0.000 0.286 23 Y C 2.473 178.259 175.900 -0.190 0.000 1.155 23 Y CA 1.309 59.165 58.100 -0.407 0.000 1.164 23 Y CB -0.849 37.250 38.460 -0.602 0.000 0.978 23 Y HN 0.194 nan 8.280 nan 0.000 0.513 24 G N -0.679 108.009 108.800 -0.187 0.000 2.408 24 G HA2 -0.205 3.737 3.960 -0.029 0.000 0.217 24 G HA3 -0.205 3.737 3.960 -0.029 0.000 0.217 24 G C 1.801 176.589 174.900 -0.186 0.000 1.150 24 G CA 0.840 45.837 45.100 -0.172 0.000 0.776 24 G HN 0.591 nan 8.290 nan 0.000 0.542 25 A N 0.294 123.024 122.820 -0.151 0.000 1.929 25 A HA 0.157 4.459 4.320 -0.029 0.000 0.216 25 A C 2.305 179.800 177.584 -0.149 0.000 1.176 25 A CA 1.516 53.481 52.037 -0.120 0.000 0.628 25 A CB -0.343 18.607 19.000 -0.084 0.000 0.816 25 A HN 0.422 nan 8.150 nan 0.000 0.444 26 L N 0.108 121.208 121.223 -0.205 0.000 1.994 26 L HA -0.110 4.212 4.340 -0.029 0.000 0.208 26 L C 2.362 179.090 176.870 -0.235 0.000 1.071 26 L CA 2.105 56.823 54.840 -0.204 0.000 0.745 26 L CB -0.698 41.234 42.059 -0.212 0.000 0.892 26 L HN 0.145 nan 8.230 nan 0.000 0.431 27 V N -0.317 119.366 119.914 -0.386 0.000 2.282 27 V HA -0.377 3.725 4.120 -0.029 0.000 0.249 27 V C 2.503 178.485 176.094 -0.186 0.000 1.057 27 V CA 2.437 64.554 62.300 -0.305 0.000 1.032 27 V CB -1.398 30.205 31.823 -0.366 0.000 0.645 27 V HN 0.601 nan 8.190 nan 0.000 0.447 28 T N -1.032 113.421 114.554 -0.169 0.000 2.746 28 T HA -0.273 4.059 4.350 -0.029 0.000 0.267 28 T C 1.955 176.596 174.700 -0.097 0.000 1.039 28 T CA 1.864 63.891 62.100 -0.122 0.000 1.142 28 T CB -0.256 68.555 68.868 -0.095 0.000 0.866 28 T HN 0.426 nan 8.240 nan 0.000 0.444 29 Q N 0.858 120.598 119.800 -0.099 0.000 2.084 29 Q HA 0.051 4.374 4.340 -0.029 0.000 0.202 29 Q C 2.095 178.039 176.000 -0.094 0.000 0.978 29 Q CA 1.406 57.156 55.803 -0.089 0.000 0.844 29 Q CB -0.666 28.021 28.738 -0.086 0.000 0.898 29 Q HN 0.514 nan 8.270 nan 0.000 0.426 30 L N -0.856 120.326 121.223 -0.069 0.000 2.131 30 L HA -0.215 4.108 4.340 -0.029 0.000 0.210 30 L C 2.412 179.309 176.870 0.045 0.000 1.092 30 L CA 0.780 55.623 54.840 0.005 0.000 0.759 30 L CB -0.406 41.721 42.059 0.114 0.000 0.903 30 L HN 0.348 nan 8.230 nan 0.000 0.435 31 C N -0.411 118.882 119.300 -0.011 0.000 2.457 31 C HA -0.090 4.352 4.460 -0.029 0.000 0.278 31 C C 2.802 177.811 174.990 0.031 0.000 1.309 31 C CA 0.346 59.373 59.018 0.014 0.000 1.735 31 C CB -0.535 27.141 27.740 -0.106 0.000 1.992 31 C HN 0.408 nan 8.230 nan 0.000 0.493 32 K N 0.901 121.288 120.400 -0.023 0.000 2.026 32 K HA -0.134 4.168 4.320 -0.029 0.000 0.208 32 K C 1.492 178.043 176.600 -0.081 0.000 1.048 32 K CA 1.477 57.742 56.287 -0.036 0.000 0.929 32 K CB -0.361 32.108 32.500 -0.051 0.000 0.713 32 K HN 0.523 nan 8.250 nan 0.000 0.439 33 D N -0.139 120.154 120.400 -0.179 0.000 2.117 33 D HA -0.132 4.490 4.640 -0.029 0.000 0.198 33 D C 1.961 178.053 176.300 -0.346 0.000 0.982 33 D CA 1.396 55.190 54.000 -0.344 0.000 0.828 33 D CB -0.211 40.215 40.800 -0.623 0.000 0.967 33 D HN 0.214 nan 8.370 nan 0.000 0.464 34 Y N 0.772 121.069 120.300 -0.005 0.000 2.397 34 Y HA -0.005 4.540 4.550 -0.008 0.000 0.292 34 Y C 1.138 177.042 175.900 0.007 0.000 1.115 34 Y CA 0.738 58.837 58.100 -0.002 0.000 1.208 34 Y CB -0.285 38.171 38.460 -0.006 0.000 1.046 34 Y HN 0.098 nan 8.280 nan 0.000 0.552 35 E N 0.286 120.577 120.200 0.152 0.000 2.805 35 E HA -0.325 4.007 4.350 -0.029 0.000 0.266 35 E C -0.594 176.065 176.600 0.098 0.000 1.092 35 E CA 0.848 57.312 56.400 0.105 0.000 0.781 35 E CB -1.911 27.826 29.700 0.062 0.000 1.379 35 E HN 0.419 nan 8.360 nan 0.000 0.433 36 N N 0.150 118.922 118.700 0.120 0.000 2.542 36 N HA 0.084 4.806 4.740 -0.029 0.000 0.288 36 N C -0.536 175.003 175.510 0.049 0.000 1.115 36 N CA -0.351 52.737 53.050 0.063 0.000 0.924 36 N CB 1.736 40.243 38.487 0.034 0.000 1.526 36 N HN 0.007 nan 8.380 nan 0.000 0.515 37 D N 1.292 121.717 120.400 0.042 0.000 2.219 37 D HA -0.092 4.530 4.640 -0.029 0.000 0.205 37 D C 1.194 177.473 176.300 -0.035 0.000 0.970 37 D CA 1.099 55.113 54.000 0.024 0.000 0.851 37 D CB 0.570 41.386 40.800 0.028 0.000 0.943 37 D HN 0.590 nan 8.370 nan 0.000 0.488 38 E N 0.804 120.978 120.200 -0.044 0.000 2.107 38 E HA -0.113 4.220 4.350 -0.029 0.000 0.191 38 E C 1.459 177.991 176.600 -0.114 0.000 0.982 38 E CA 0.682 57.041 56.400 -0.067 0.000 0.809 38 E CB -0.128 29.539 29.700 -0.054 0.000 0.756 38 E HN 0.356 nan 8.360 nan 0.000 0.459 39 D N 0.676 120.984 120.400 -0.154 0.000 2.144 39 D HA -0.100 4.522 4.640 -0.029 0.000 0.199 39 D C 2.165 178.211 176.300 -0.424 0.000 0.984 39 D CA 0.599 54.397 54.000 -0.337 0.000 0.834 39 D CB -0.178 40.367 40.800 -0.424 0.000 0.955 39 D HN 0.007 nan 8.370 nan 0.000 0.465 40 V N 1.809 121.603 119.914 -0.200 0.000 2.261 40 V HA -0.258 3.844 4.120 -0.029 0.000 0.246 40 V C 2.081 178.129 176.094 -0.077 0.000 1.047 40 V CA 1.571 63.827 62.300 -0.072 0.000 1.015 40 V CB -0.580 31.255 31.823 0.019 0.000 0.642 40 V HN 0.118 nan 8.190 nan 0.000 0.446 41 N N 0.424 119.080 118.700 -0.074 0.000 2.091 41 N HA -0.203 4.519 4.740 -0.029 0.000 0.193 41 N C 1.797 177.284 175.510 -0.038 0.000 1.021 41 N CA 1.626 54.651 53.050 -0.043 0.000 0.862 41 N CB -0.349 38.110 38.487 -0.047 0.000 1.018 41 N HN 0.545 nan 8.380 nan 0.000 0.429 42 K N 0.158 120.505 120.400 -0.088 0.000 2.062 42 K HA -0.108 4.195 4.320 -0.029 0.000 0.205 42 K C 2.047 178.603 176.600 -0.072 0.000 1.051 42 K CA 0.833 57.068 56.287 -0.087 0.000 0.941 42 K CB -0.067 32.355 32.500 -0.130 0.000 0.719 42 K HN 0.047 nan 8.250 nan 0.000 0.440 43 Q N 1.444 121.178 119.800 -0.110 0.000 2.084 43 Q HA -0.071 4.252 4.340 -0.029 0.000 0.202 43 Q C 1.854 177.875 176.000 0.034 0.000 0.978 43 Q CA 1.414 57.192 55.803 -0.042 0.000 0.844 43 Q CB -0.219 28.505 28.738 -0.024 0.000 0.898 43 Q HN 0.257 nan 8.270 nan 0.000 0.426 44 L N 0.189 121.439 121.223 0.045 0.000 2.017 44 L HA -0.201 4.121 4.340 -0.029 0.000 0.208 44 L C 2.208 179.152 176.870 0.122 0.000 1.073 44 L CA 1.680 56.585 54.840 0.108 0.000 0.745 44 L CB -0.667 41.468 42.059 0.127 0.000 0.894 44 L HN 0.308 nan 8.230 nan 0.000 0.432 45 D N 0.297 120.751 120.400 0.089 0.000 2.106 45 D HA -0.255 4.368 4.640 -0.029 0.000 0.191 45 D C 2.191 178.552 176.300 0.102 0.000 0.997 45 D CA 1.484 55.538 54.000 0.091 0.000 0.834 45 D CB 0.035 40.864 40.800 0.047 0.000 0.956 45 D HN 0.063 nan 8.370 nan 0.000 0.448 46 K N -0.594 119.842 120.400 0.061 0.000 2.032 46 K HA -0.174 4.128 4.320 -0.029 0.000 0.209 46 K C 2.283 178.967 176.600 0.140 0.000 1.048 46 K CA 1.316 57.645 56.287 0.068 0.000 0.927 46 K CB -0.138 32.374 32.500 0.021 0.000 0.712 46 K HN 0.225 nan 8.250 nan 0.000 0.441 47 M N -0.389 119.284 119.600 0.121 0.000 2.132 47 M HA -0.090 4.372 4.480 -0.029 0.000 0.263 47 M C 2.260 178.640 176.300 0.134 0.000 1.065 47 M CA 1.693 57.069 55.300 0.126 0.000 1.122 47 M CB -0.405 32.268 32.600 0.123 0.000 1.365 47 M HN 0.378 nan 8.290 nan 0.000 0.411 48 G N 0.051 108.937 108.800 0.144 0.000 2.433 48 G HA2 -0.264 3.678 3.960 -0.029 0.000 0.216 48 G HA3 -0.264 3.678 3.960 -0.029 0.000 0.216 48 G C 1.329 176.291 174.900 0.102 0.000 1.186 48 G CA 0.647 45.814 45.100 0.112 0.000 0.779 48 G HN 0.388 nan 8.290 nan 0.000 0.543 49 F N 2.434 122.389 119.950 0.009 0.000 2.043 49 F HA -0.250 4.259 4.527 -0.031 0.000 0.297 49 F C 2.555 178.353 175.800 -0.003 0.000 1.118 49 F CA 2.263 60.262 58.000 -0.002 0.000 1.202 49 F CB -0.307 38.693 39.000 -0.000 0.000 0.965 49 F HN 0.079 nan 8.300 nan 0.000 0.482 50 N N 0.800 119.608 118.700 0.180 0.000 2.094 50 N HA -0.230 4.492 4.740 -0.029 0.000 0.191 50 N C 1.992 177.470 175.510 -0.053 0.000 1.023 50 N CA 2.079 55.166 53.050 0.062 0.000 0.857 50 N CB -0.626 37.932 38.487 0.118 0.000 1.013 50 N HN 0.415 nan 8.380 nan 0.000 0.426 51 I N 0.318 120.869 120.570 -0.032 0.000 2.252 51 I HA -0.137 4.015 4.170 -0.029 0.000 0.245 51 I C 2.384 178.413 176.117 -0.146 0.000 1.102 51 I CA 1.201 62.462 61.300 -0.065 0.000 1.385 51 I CB -0.535 37.448 38.000 -0.027 0.000 1.064 51 I HN 0.151 nan 8.210 nan 0.000 0.414 52 G N 0.283 108.970 108.800 -0.188 0.000 2.440 52 G HA2 -0.206 3.736 3.960 -0.029 0.000 0.218 52 G HA3 -0.206 3.736 3.960 -0.029 0.000 0.218 52 G C 1.726 176.474 174.900 -0.254 0.000 1.154 52 G CA 0.868 45.825 45.100 -0.238 0.000 0.767 52 G HN 0.238 nan 8.290 nan 0.000 0.552 53 V N 0.732 120.437 119.914 -0.348 0.000 2.380 53 V HA -0.246 3.856 4.120 -0.029 0.000 0.251 53 V C 2.940 178.943 176.094 -0.150 0.000 1.063 53 V CA 2.272 64.394 62.300 -0.296 0.000 1.055 53 V CB -0.398 31.212 31.823 -0.355 0.000 0.657 53 V HN 0.393 nan 8.190 nan 0.000 0.455 54 R N -1.107 119.318 120.500 -0.125 0.000 2.140 54 R HA 0.059 4.381 4.340 -0.029 0.000 0.213 54 R C 2.110 178.374 176.300 -0.061 0.000 1.059 54 R CA 0.684 56.742 56.100 -0.070 0.000 1.000 54 R CB -0.284 29.984 30.300 -0.054 0.000 0.910 54 R HN 0.378 nan 8.270 nan 0.000 0.455 55 L N 1.066 122.221 121.223 -0.113 0.000 2.109 55 L HA -0.041 4.281 4.340 -0.029 0.000 0.207 55 L C 2.033 178.893 176.870 -0.017 0.000 1.086 55 L CA 1.207 55.960 54.840 -0.144 0.000 0.760 55 L CB -0.271 41.586 42.059 -0.335 0.000 0.910 55 L HN 0.021 nan 8.230 nan 0.000 0.437 56 I N -0.186 120.374 120.570 -0.016 0.000 2.286 56 I HA -0.281 3.872 4.170 -0.029 0.000 0.248 56 I C 2.382 178.588 176.117 0.148 0.000 1.115 56 I CA 1.483 62.844 61.300 0.101 0.000 1.392 56 I CB -0.279 37.746 38.000 0.041 0.000 1.065 56 I HN 0.438 nan 8.210 nan 0.000 0.418 57 E N -0.012 120.230 120.200 0.070 0.000 2.031 57 E HA -0.313 4.019 4.350 -0.029 0.000 0.193 57 E C 1.889 178.537 176.600 0.079 0.000 0.994 57 E CA 1.761 58.196 56.400 0.058 0.000 0.800 57 E CB -0.181 29.534 29.700 0.026 0.000 0.752 57 E HN 0.650 nan 8.360 nan 0.000 0.447 58 D N -0.706 119.756 120.400 0.104 0.000 2.104 58 D HA -0.214 4.409 4.640 -0.029 0.000 0.194 58 D C 1.787 178.205 176.300 0.197 0.000 0.994 58 D CA 1.204 55.286 54.000 0.138 0.000 0.830 58 D CB -0.221 40.679 40.800 0.166 0.000 0.959 58 D HN 0.178 nan 8.370 nan 0.000 0.452 59 F N 0.781 120.829 119.950 0.164 0.000 2.126 59 F HA -0.095 4.415 4.527 -0.029 0.000 0.299 59 F C 1.820 177.661 175.800 0.069 0.000 1.096 59 F CA 1.327 59.429 58.000 0.170 0.000 1.255 59 F CB -0.359 38.773 39.000 0.221 0.000 0.997 59 F HN 0.041 nan 8.300 nan 0.000 0.479 60 L N -0.367 120.801 121.223 -0.092 0.000 2.109 60 L HA -0.109 4.213 4.340 -0.029 0.000 0.207 60 L C 2.730 179.500 176.870 -0.167 0.000 1.086 60 L CA 1.011 55.734 54.840 -0.194 0.000 0.760 60 L CB -1.083 40.971 42.059 -0.008 0.000 0.910 60 L HN 0.232 nan 8.230 nan 0.000 0.437 61 A N -0.018 122.750 122.820 -0.087 0.000 1.968 61 A HA -0.127 4.175 4.320 -0.029 0.000 0.217 61 A C 2.387 179.913 177.584 -0.098 0.000 1.169 61 A CA 1.125 53.121 52.037 -0.068 0.000 0.638 61 A CB -0.262 18.724 19.000 -0.024 0.000 0.812 61 A HN 0.297 nan 8.150 nan 0.000 0.446 62 R N -0.114 120.312 120.500 -0.124 0.000 2.066 62 R HA 0.105 4.428 4.340 -0.029 0.000 0.224 62 R C 0.696 176.880 176.300 -0.193 0.000 1.122 62 R CA 0.688 56.712 56.100 -0.126 0.000 0.974 62 R CB -0.205 30.039 30.300 -0.092 0.000 0.871 62 R HN 0.399 nan 8.270 nan 0.000 0.435 63 S N 1.241 116.730 115.700 -0.351 0.000 2.596 63 S HA 0.096 4.548 4.470 -0.029 0.000 0.260 63 S C 0.345 174.790 174.600 -0.259 0.000 1.336 63 S CA -0.292 57.683 58.200 -0.375 0.000 0.993 63 S CB 0.468 63.233 63.200 -0.726 0.000 0.923 63 S HN 0.252 nan 8.310 nan 0.000 0.567 64 N N 1.148 119.738 118.700 -0.184 0.000 2.699 64 N HA 0.213 4.935 4.740 -0.029 0.000 0.317 64 N C -1.223 174.222 175.510 -0.109 0.000 1.661 64 N CA -0.013 52.962 53.050 -0.126 0.000 0.979 64 N CB 0.753 39.192 38.487 -0.080 0.000 1.329 64 N HN 0.170 nan 8.380 nan 0.000 0.497 65 V N 0.611 120.427 119.914 -0.163 0.000 2.455 65 V HA 0.349 4.451 4.120 -0.029 0.000 0.273 65 V C 1.265 177.341 176.094 -0.030 0.000 1.045 65 V CA -0.250 61.996 62.300 -0.090 0.000 0.976 65 V CB 1.033 32.786 31.823 -0.116 0.000 0.993 65 V HN 0.341 nan 8.190 nan 0.000 0.475 66 G N 5.453 114.262 108.800 0.016 0.000 2.509 66 G HA2 0.402 4.344 3.960 -0.029 0.000 0.269 66 G HA3 0.402 4.344 3.960 -0.029 0.000 0.269 66 G C 0.115 175.060 174.900 0.075 0.000 1.416 66 G CA -0.763 44.362 45.100 0.042 0.000 1.052 66 G HN 0.638 nan 8.290 nan 0.000 0.542 70 D N -0.935 119.526 120.400 0.102 0.000 2.665 70 D HA 0.054 4.677 4.640 -0.029 0.000 0.287 70 D C -0.452 175.917 176.300 0.116 0.000 1.266 70 D CA -0.568 53.461 54.000 0.050 0.000 0.830 70 D CB 1.400 42.203 40.800 0.005 0.000 1.356 70 D HN -0.093 nan 8.370 nan 0.000 0.437 71 F N 1.399 121.305 119.950 -0.074 0.000 2.569 71 F HA 0.252 4.761 4.527 -0.030 0.000 0.295 71 F C 2.198 178.099 175.800 0.170 0.000 1.115 71 F CA 0.776 58.811 58.000 0.058 0.000 1.450 71 F CB 0.202 39.240 39.000 0.063 0.000 1.107 71 F HN 0.222 nan 8.300 nan 0.000 0.563 72 R N 0.060 120.568 120.500 0.012 0.000 2.075 72 R HA -0.151 4.171 4.340 -0.029 0.000 0.232 72 R C 2.140 178.369 176.300 -0.118 0.000 1.126 72 R CA 1.656 57.657 56.100 -0.165 0.000 0.963 72 R CB -0.393 29.638 30.300 -0.447 0.000 0.858 72 R HN 0.325 nan 8.270 nan 0.000 0.435 73 E N -0.250 119.911 120.200 -0.066 0.000 2.107 73 E HA -0.124 4.209 4.350 -0.029 0.000 0.191 73 E C 1.433 178.021 176.600 -0.019 0.000 0.982 73 E CA 1.401 57.783 56.400 -0.030 0.000 0.809 73 E CB 0.209 29.922 29.700 0.021 0.000 0.756 73 E HN 0.198 nan 8.360 nan 0.000 0.459 74 T N 0.559 115.108 114.554 -0.008 0.000 2.720 74 T HA -0.182 4.150 4.350 -0.029 0.000 0.268 74 T C 1.846 176.466 174.700 -0.134 0.000 1.037 74 T CA 1.283 63.384 62.100 0.000 0.000 1.144 74 T CB -0.320 68.611 68.868 0.105 0.000 0.864 74 T HN 0.318 nan 8.240 nan 0.000 0.444 75 A N 1.814 124.399 122.820 -0.393 0.000 1.908 75 A HA -0.172 4.130 4.320 -0.029 0.000 0.218 75 A C 2.140 179.521 177.584 -0.339 0.000 1.181 75 A CA 1.846 53.454 52.037 -0.714 0.000 0.627 75 A CB -0.657 17.475 19.000 -1.445 0.000 0.818 75 A HN 0.340 nan 8.150 nan 0.000 0.445 76 D N -0.398 119.889 120.400 -0.187 0.000 2.097 76 D HA -0.088 4.534 4.640 -0.029 0.000 0.197 76 D C 2.129 178.418 176.300 -0.019 0.000 0.984 76 D CA 1.384 55.333 54.000 -0.086 0.000 0.826 76 D CB -0.429 40.340 40.800 -0.052 0.000 0.973 76 D HN 0.194 nan 8.370 nan 0.000 0.460 77 V N 1.204 121.129 119.914 0.019 0.000 2.255 77 V HA -0.246 3.856 4.120 -0.029 0.000 0.247 77 V C 2.550 178.700 176.094 0.094 0.000 1.051 77 V CA 1.284 63.648 62.300 0.108 0.000 1.018 77 V CB -0.448 31.477 31.823 0.171 0.000 0.641 77 V HN 0.187 nan 8.190 nan 0.000 0.445 78 I N 0.341 120.938 120.570 0.046 0.000 2.163 78 I HA -0.289 3.864 4.170 -0.029 0.000 0.243 78 I C 2.609 178.834 176.117 0.180 0.000 1.085 78 I CA 1.838 63.190 61.300 0.086 0.000 1.347 78 I CB -0.554 37.525 38.000 0.133 0.000 1.044 78 I HN 0.311 nan 8.210 nan 0.000 0.408 79 A N 0.323 123.171 122.820 0.046 0.000 1.898 79 A HA -0.123 4.179 4.320 -0.029 0.000 0.214 79 A C 2.300 179.901 177.584 0.028 0.000 1.183 79 A CA 1.294 53.310 52.037 -0.035 0.000 0.622 79 A CB -0.227 18.695 19.000 -0.130 0.000 0.824 79 A HN 0.311 nan 8.150 nan 0.000 0.444 80 K N -0.778 119.644 120.400 0.036 0.000 2.168 80 K HA 0.114 4.417 4.320 -0.029 0.000 0.201 80 K C 1.739 178.388 176.600 0.081 0.000 1.049 80 K CA 1.141 57.453 56.287 0.043 0.000 0.974 80 K CB 0.039 32.550 32.500 0.020 0.000 0.792 80 K HN 0.301 nan 8.250 nan 0.000 0.463 81 V N 0.730 120.719 119.914 0.125 0.000 2.521 81 V HA 0.028 4.130 4.120 -0.029 0.000 0.239 81 V C 2.162 178.386 176.094 0.217 0.000 1.053 81 V CA 1.535 63.946 62.300 0.185 0.000 1.073 81 V CB -0.204 31.793 31.823 0.290 0.000 0.746 81 V HN 0.229 nan 8.190 nan 0.000 0.476 82 A N -0.204 122.702 122.820 0.144 0.000 1.840 82 A HA -0.068 4.234 4.320 -0.029 0.000 0.214 82 A C 2.043 179.649 177.584 0.038 0.000 1.198 82 A CA 1.399 53.386 52.037 -0.083 0.000 0.608 82 A CB -0.807 17.879 19.000 -0.524 0.000 0.839 82 A HN 0.378 nan 8.150 nan 0.000 0.443 83 F N 0.611 120.549 119.950 -0.019 0.000 2.120 83 F HA -0.242 4.268 4.527 -0.029 0.000 0.300 83 F C 2.352 178.155 175.800 0.004 0.000 1.095 83 F CA 2.186 60.190 58.000 0.008 0.000 1.249 83 F CB -0.097 38.900 39.000 -0.006 0.000 0.995 83 F HN 0.230 nan 8.300 nan 0.000 0.480 84 K N 0.537 121.035 120.400 0.164 0.000 2.057 84 K HA -0.200 4.103 4.320 -0.029 0.000 0.206 84 K C 2.076 178.669 176.600 -0.012 0.000 1.050 84 K CA 1.623 57.956 56.287 0.075 0.000 0.935 84 K CB -0.610 31.926 32.500 0.060 0.000 0.715 84 K HN 0.314 nan 8.250 nan 0.000 0.439 85 M N -0.887 118.665 119.600 -0.080 0.000 2.067 85 M HA -0.191 4.271 4.480 -0.029 0.000 0.260 85 M C 1.341 177.417 176.300 -0.372 0.000 1.069 85 M CA 1.822 56.955 55.300 -0.277 0.000 1.117 85 M CB -0.123 32.208 32.600 -0.448 0.000 1.334 85 M HN 0.209 nan 8.290 nan 0.000 0.407 86 Y N -0.496 119.757 120.300 -0.078 0.000 2.301 86 Y HA 0.114 4.647 4.550 -0.029 0.000 0.295 86 Y C 1.801 177.591 175.900 -0.183 0.000 1.119 86 Y CA 0.957 58.957 58.100 -0.168 0.000 1.162 86 Y CB 0.014 38.312 38.460 -0.269 0.000 1.046 86 Y HN 0.170 nan 8.280 nan 0.000 0.538 87 L N -1.743 119.478 121.223 -0.003 0.000 2.664 87 L HA 0.342 4.665 4.340 -0.029 0.000 0.233 87 L C 1.317 178.214 176.870 0.045 0.000 1.113 87 L CA 0.512 55.354 54.840 0.004 0.000 0.896 87 L CB 0.218 42.294 42.059 0.028 0.000 1.163 87 L HN 0.323 nan 8.230 nan 0.000 0.497 88 G N 1.943 110.767 108.800 0.040 0.000 2.176 88 G HA2 -0.270 3.672 3.960 -0.029 0.000 0.252 88 G HA3 -0.270 3.672 3.960 -0.029 0.000 0.252 88 G C 0.143 175.080 174.900 0.063 0.000 1.024 88 G CA 0.746 45.869 45.100 0.038 0.000 0.755 88 G HN 0.460 nan 8.290 nan 0.000 0.507 89 I N -4.448 116.187 120.570 0.107 0.000 3.264 89 I HA 0.922 5.074 4.170 -0.029 0.000 0.315 89 I C -0.470 175.713 176.117 0.110 0.000 1.154 89 I CA -1.214 60.147 61.300 0.103 0.000 0.962 89 I CB 2.315 40.389 38.000 0.123 0.000 1.265 89 I HN -0.056 nan 8.210 nan 0.000 0.463 90 T N 2.615 117.192 114.554 0.039 0.000 3.089 90 T HA 0.403 4.736 4.350 -0.029 0.000 0.340 90 T C -2.597 172.053 174.700 -0.084 0.000 1.008 90 T CA -0.680 61.414 62.100 -0.010 0.000 1.096 90 T CB 0.827 69.697 68.868 0.003 0.000 1.024 90 T HN 0.529 nan 8.240 nan 0.000 0.477 91 P HA 0.228 nan 4.420 nan 0.000 0.269 91 P C 0.008 177.215 177.300 -0.156 0.000 1.215 91 P CA -0.322 62.641 63.100 -0.230 0.000 0.780 91 P CB 0.612 32.043 31.700 -0.448 0.000 0.898 92 S N 1.233 116.865 115.700 -0.112 0.000 2.610 92 S HA 0.485 4.937 4.470 -0.029 0.000 0.273 92 S C 0.245 174.789 174.600 -0.092 0.000 1.274 92 S CA -0.814 57.338 58.200 -0.079 0.000 1.023 92 S CB 0.359 63.529 63.200 -0.049 0.000 0.962 92 S HN 0.308 nan 8.310 nan 0.000 0.523 93 I N 2.659 123.183 120.570 -0.077 0.000 2.312 93 I HA 0.368 4.520 4.170 -0.029 0.000 0.290 93 I C 0.636 176.708 176.117 -0.076 0.000 1.008 93 I CA -0.216 61.020 61.300 -0.107 0.000 1.226 93 I CB 1.311 39.219 38.000 -0.154 0.000 1.371 93 I HN 0.924 nan 8.210 nan 0.000 0.468 94 T N 1.156 115.635 114.554 -0.124 0.000 2.910 94 T HA 0.424 4.757 4.350 -0.029 0.000 0.287 94 T C 0.418 175.013 174.700 -0.175 0.000 1.050 94 T CA -0.748 61.302 62.100 -0.084 0.000 1.011 94 T CB 1.642 70.484 68.868 -0.044 0.000 1.195 94 T HN 0.566 nan 8.240 nan 0.000 0.540 95 N N -0.249 118.421 118.700 -0.051 0.000 2.747 95 N HA -0.130 4.592 4.740 -0.029 0.000 0.249 95 N C -1.024 174.480 175.510 -0.011 0.000 1.107 95 N CA 0.341 53.378 53.050 -0.022 0.000 0.707 95 N CB -1.287 37.168 38.487 -0.054 0.000 1.054 95 N HN 0.776 nan 8.380 nan 0.000 0.555 96 W N 1.733 123.092 121.300 0.100 0.000 2.391 96 W HA -0.037 4.606 4.660 -0.029 0.000 0.339 96 W C 1.413 177.992 176.519 0.099 0.000 1.252 96 W CA 0.186 57.604 57.345 0.121 0.000 1.304 96 W CB 0.294 29.802 29.460 0.081 0.000 1.179 96 W HN 0.144 nan 8.180 nan 0.000 0.567 97 S N 3.566 119.514 115.700 0.412 0.000 2.580 97 S HA 0.229 4.681 4.470 -0.029 0.000 0.274 97 S C -1.577 173.177 174.600 0.256 0.000 1.329 97 S CA -1.206 57.155 58.200 0.268 0.000 1.036 97 S CB 1.432 64.767 63.200 0.224 0.000 0.919 97 S HN 0.300 nan 8.310 nan 0.000 0.515 98 P HA -0.094 nan 4.420 nan 0.000 0.216 98 P C 1.561 178.920 177.300 0.098 0.000 1.153 98 P CA 1.882 65.049 63.100 0.111 0.000 0.858 98 P CB -0.242 31.504 31.700 0.077 0.000 0.789 99 A N -0.812 122.076 122.820 0.113 0.000 2.019 99 A HA 0.153 4.455 4.320 -0.029 0.000 0.219 99 A C 1.821 179.476 177.584 0.118 0.000 1.164 99 A CA 1.583 53.679 52.037 0.098 0.000 0.644 99 A CB -1.546 17.514 19.000 0.100 0.000 0.805 99 A HN 0.299 nan 8.150 nan 0.000 0.449 100 G N -0.292 108.636 108.800 0.215 0.000 2.137 100 G HA2 -0.265 3.677 3.960 -0.029 0.000 0.237 100 G HA3 -0.265 3.677 3.960 -0.029 0.000 0.237 100 G C 0.218 175.410 174.900 0.486 0.000 1.002 100 G CA 1.011 46.280 45.100 0.283 0.000 0.702 100 G HN 0.875 nan 8.290 nan 0.000 0.515 101 D N -0.411 120.242 120.400 0.421 0.000 2.407 101 D HA 0.158 4.781 4.640 -0.029 0.000 0.208 101 D C 0.586 177.131 176.300 0.409 0.000 1.083 101 D CA 0.564 54.757 54.000 0.322 0.000 0.844 101 D CB 0.222 41.120 40.800 0.163 0.000 0.967 101 D HN 0.613 nan 8.370 nan 0.000 0.506 102 E N 0.118 120.607 120.200 0.482 0.000 2.293 102 E HA 0.537 4.870 4.350 -0.029 0.000 0.270 102 E C -0.943 175.754 176.600 0.162 0.000 0.879 102 E CA -1.074 55.511 56.400 0.308 0.000 0.756 102 E CB 2.296 32.067 29.700 0.117 0.000 1.208 102 E HN 0.176 nan 8.360 nan 0.000 0.428 103 F N -1.664 118.140 119.950 -0.243 0.000 2.645 103 F HA 0.661 5.171 4.527 -0.029 0.000 0.310 103 F C -1.053 174.475 175.800 -0.454 0.000 1.102 103 F CA -0.911 56.639 58.000 -0.749 0.000 0.952 103 F CB 1.574 39.530 39.000 -1.740 0.000 1.326 103 F HN 0.189 nan 8.300 nan 0.000 0.456 104 S N 2.031 117.568 115.700 -0.272 0.000 2.525 104 S HA 0.705 5.157 4.470 -0.029 0.000 0.290 104 S C -0.716 173.844 174.600 -0.067 0.000 1.152 104 S CA -0.700 57.372 58.200 -0.215 0.000 1.072 104 S CB 1.244 64.353 63.200 -0.153 0.000 1.027 104 S HN 0.596 nan 8.310 nan 0.000 0.500 105 L N 4.063 125.210 121.223 -0.127 0.000 2.272 105 L HA 0.493 4.816 4.340 -0.029 0.000 0.289 105 L C -0.662 176.121 176.870 -0.146 0.000 1.032 105 L CA -0.556 54.203 54.840 -0.134 0.000 0.810 105 L CB 0.736 42.662 42.059 -0.222 0.000 1.205 105 L HN 0.403 nan 8.230 nan 0.000 0.422 106 I N 5.079 125.575 120.570 -0.124 0.000 2.359 106 I HA 0.485 4.637 4.170 -0.029 0.000 0.294 106 I C -0.098 175.964 176.117 -0.092 0.000 0.987 106 I CA -0.389 60.861 61.300 -0.083 0.000 1.225 106 I CB 1.531 39.498 38.000 -0.056 0.000 1.366 106 I HN 0.477 nan 8.210 nan 0.000 0.466 107 L N 4.811 126.005 121.223 -0.049 0.000 2.354 107 L HA 0.452 4.775 4.340 -0.029 0.000 0.264 107 L C 1.163 178.032 176.870 -0.001 0.000 1.008 107 L CA -0.658 54.164 54.840 -0.030 0.000 0.819 107 L CB 2.130 44.189 42.059 0.001 0.000 1.339 107 L HN 0.388 nan 8.230 nan 0.000 0.420 108 E N 1.123 121.322 120.200 -0.002 0.000 2.208 108 E HA -0.043 4.289 4.350 -0.029 0.000 0.193 108 E C -0.288 176.311 176.600 -0.002 0.000 0.988 108 E CA 0.709 57.108 56.400 -0.002 0.000 0.828 108 E CB -0.135 29.563 29.700 -0.004 0.000 0.763 108 E HN 0.748 nan 8.360 nan 0.000 0.478 109 N N -0.369 118.334 118.700 0.005 0.000 2.902 109 N HA 0.079 4.801 4.740 -0.029 0.000 0.268 109 N C -0.716 174.804 175.510 0.016 0.000 1.450 109 N CA -0.812 52.230 53.050 -0.013 0.000 0.819 109 N CB 0.328 38.792 38.487 -0.038 0.000 1.540 109 N HN -0.306 nan 8.380 nan 0.000 0.545 110 N N 0.624 119.316 118.700 -0.014 0.000 2.442 110 N HA 0.186 4.909 4.740 -0.029 0.000 0.265 110 N C -1.609 173.925 175.510 0.040 0.000 1.138 110 N CA -1.548 51.511 53.050 0.014 0.000 0.956 110 N CB 0.738 39.194 38.487 -0.053 0.000 1.067 110 N HN 0.492 nan 8.380 nan 0.000 0.474 111 P HA -0.044 nan 4.420 nan 0.000 0.222 111 P C 1.052 178.413 177.300 0.101 0.000 1.153 111 P CA 0.918 64.093 63.100 0.125 0.000 0.798 111 P CB 0.511 32.343 31.700 0.220 0.000 0.796 112 L N -1.338 119.930 121.223 0.076 0.000 2.585 112 L HA 0.205 4.527 4.340 -0.029 0.000 0.226 112 L C 0.388 177.312 176.870 0.090 0.000 1.113 112 L CA 0.131 54.998 54.840 0.046 0.000 0.876 112 L CB 0.340 42.264 42.059 -0.224 0.000 1.072 112 L HN -0.273 nan 8.230 nan 0.000 0.468 113 V N -0.737 119.208 119.914 0.052 0.000 2.655 113 V HA 0.199 4.301 4.120 -0.029 0.000 0.301 113 V C -0.374 175.655 176.094 -0.109 0.000 1.082 113 V CA -0.611 61.698 62.300 0.015 0.000 0.899 113 V CB 2.215 34.041 31.823 0.006 0.000 1.014 113 V HN -0.052 nan 8.190 nan 0.000 0.429 114 D N 2.571 122.879 120.400 -0.153 0.000 2.149 114 D HA 0.142 4.764 4.640 -0.029 0.000 0.206 114 D C 0.152 175.969 176.300 -0.805 0.000 0.967 114 D CA 1.622 55.348 54.000 -0.457 0.000 0.848 114 D CB 0.270 40.834 40.800 -0.393 0.000 0.998 114 D HN 0.405 nan 8.370 nan 0.000 0.474 115 F N -0.575 119.319 119.950 -0.093 0.000 2.618 115 F HA 0.569 5.078 4.527 -0.031 0.000 0.332 115 F C -0.128 175.556 175.800 -0.192 0.000 1.061 115 F CA -1.128 56.803 58.000 -0.115 0.000 0.974 115 F CB 1.992 40.950 39.000 -0.069 0.000 1.310 115 F HN -0.428 nan 8.300 nan 0.000 0.491 116 V N 0.787 120.737 119.914 0.061 0.000 2.733 116 V HA 0.264 4.366 4.120 -0.029 0.000 0.306 116 V C -0.804 175.311 176.094 0.035 0.000 1.084 116 V CA -0.839 61.414 62.300 -0.077 0.000 0.905 116 V CB 2.044 33.739 31.823 -0.214 0.000 1.010 116 V HN 0.763 nan 8.190 nan 0.000 0.424 117 E N 3.098 123.328 120.200 0.050 0.000 2.343 117 E HA 0.496 4.828 4.350 -0.029 0.000 0.269 117 E C -1.467 175.174 176.600 0.068 0.000 1.047 117 E CA -0.542 55.894 56.400 0.060 0.000 0.874 117 E CB 1.149 30.893 29.700 0.072 0.000 1.033 117 E HN 0.335 nan 8.360 nan 0.000 0.409 118 L N 4.678 125.929 121.223 0.047 0.000 2.342 118 L HA 0.458 4.780 4.340 -0.029 0.000 0.271 118 L C -1.873 175.015 176.870 0.030 0.000 1.008 118 L CA -1.935 52.930 54.840 0.042 0.000 0.818 118 L CB 0.745 42.823 42.059 0.032 0.000 1.296 118 L HN 0.607 nan 8.230 nan 0.000 0.427 119 P HA 0.110 nan 4.420 nan 0.000 0.271 119 P C -0.954 176.370 177.300 0.041 0.000 1.233 119 P CA -0.446 62.670 63.100 0.027 0.000 0.789 119 P CB 0.481 32.188 31.700 0.011 0.000 0.951 120 D N 0.838 121.266 120.400 0.046 0.000 2.346 120 D HA 0.028 4.651 4.640 -0.029 0.000 0.260 120 D C 0.105 176.405 176.300 0.001 0.000 1.252 120 D CA 0.009 54.051 54.000 0.070 0.000 0.895 120 D CB -0.260 40.591 40.800 0.085 0.000 1.097 120 D HN 0.100 nan 8.370 nan 0.000 0.489 121 N N 3.158 121.818 118.700 -0.066 0.000 2.275 121 N HA 0.029 4.751 4.740 -0.029 0.000 0.236 121 N C -0.364 174.753 175.510 -0.653 0.000 1.154 121 N CA -0.108 52.756 53.050 -0.309 0.000 0.866 121 N CB 0.428 38.697 38.487 -0.363 0.000 1.093 121 N HN 0.511 nan 8.380 nan 0.000 0.515 122 H N -0.642 118.451 119.070 0.038 0.000 2.924 122 H HA 0.271 4.809 4.556 -0.031 0.000 0.229 122 H C 0.684 175.980 175.328 -0.052 0.000 1.345 122 H CA -0.313 55.735 56.048 -0.001 0.000 1.044 122 H CB 0.422 30.203 29.762 0.032 0.000 2.221 122 H HN -0.029 nan 8.280 nan 0.000 0.574 123 S N 0.495 116.204 115.700 0.015 0.000 2.368 123 S HA -0.178 4.274 4.470 -0.029 0.000 0.226 123 S C 2.079 176.650 174.600 -0.048 0.000 1.044 123 S CA 1.948 60.147 58.200 -0.001 0.000 1.062 123 S CB 0.101 63.297 63.200 -0.007 0.000 0.931 123 S HN 0.393 nan 8.310 nan 0.000 0.440 124 S N 0.951 116.622 115.700 -0.050 0.000 2.453 124 S HA 0.095 4.547 4.470 -0.029 0.000 0.231 124 S C 0.576 175.097 174.600 -0.131 0.000 1.005 124 S CA -0.008 58.151 58.200 -0.068 0.000 0.949 124 S CB -0.376 62.798 63.200 -0.042 0.000 0.774 124 S HN 0.328 nan 8.310 nan 0.000 0.510 125 L N 2.594 123.704 121.223 -0.187 0.000 2.559 125 L HA 0.178 4.501 4.340 -0.029 0.000 0.274 125 L C -0.498 176.042 176.870 -0.550 0.000 1.205 125 L CA 0.586 55.230 54.840 -0.326 0.000 0.907 125 L CB -0.164 41.679 42.059 -0.361 0.000 1.153 125 L HN 0.146 nan 8.230 nan 0.000 0.490 126 I N 7.061 127.420 120.570 -0.351 0.000 2.310 126 I HA 0.067 4.219 4.170 -0.029 0.000 0.287 126 I C 0.088 176.058 176.117 -0.245 0.000 1.073 126 I CA -0.272 60.847 61.300 -0.302 0.000 1.216 126 I CB 0.265 38.215 38.000 -0.083 0.000 1.415 126 I HN 0.676 nan 8.210 nan 0.000 0.480 127 Y N 2.445 122.660 120.300 -0.141 0.000 2.165 127 Y HA -0.209 4.322 4.550 -0.033 0.000 0.286 127 Y C 2.072 178.021 175.900 0.082 0.000 1.155 127 Y CA 1.081 59.149 58.100 -0.052 0.000 1.164 127 Y CB -0.236 38.185 38.460 -0.065 0.000 0.978 127 Y HN 0.422 nan 8.280 nan 0.000 0.513 128 S N 0.067 115.802 115.700 0.058 0.000 2.552 128 S HA 0.051 4.504 4.470 -0.029 0.000 0.246 128 S C 1.079 175.858 174.600 0.299 0.000 1.019 128 S CA -0.251 58.022 58.200 0.122 0.000 1.045 128 S CB -0.391 62.833 63.200 0.040 0.000 0.784 128 S HN 0.342 nan 8.310 nan 0.000 0.453 129 N N 1.984 120.853 118.700 0.282 0.000 2.364 129 N HA -0.006 4.716 4.740 -0.029 0.000 0.183 129 N C 1.458 177.127 175.510 0.266 0.000 1.022 129 N CA 0.505 53.755 53.050 0.333 0.000 0.883 129 N CB -0.312 38.287 38.487 0.187 0.000 0.965 129 N HN 0.445 nan 8.380 nan 0.000 0.438 130 L N 0.213 121.593 121.223 0.262 0.000 2.081 130 L HA -0.129 4.194 4.340 -0.029 0.000 0.212 130 L C 2.074 179.014 176.870 0.118 0.000 1.080 130 L CA 1.234 56.192 54.840 0.196 0.000 0.754 130 L CB -0.284 41.918 42.059 0.237 0.000 0.893 130 L HN 0.276 nan 8.230 nan 0.000 0.433 131 L N -1.471 119.830 121.223 0.130 0.000 2.131 131 L HA -0.272 4.050 4.340 -0.029 0.000 0.210 131 L C 2.323 179.215 176.870 0.037 0.000 1.092 131 L CA 1.365 56.243 54.840 0.063 0.000 0.759 131 L CB -0.219 41.928 42.059 0.146 0.000 0.903 131 L HN 0.487 nan 8.230 nan 0.000 0.435 132 C N -0.735 118.613 119.300 0.079 0.000 2.450 132 C HA -0.002 4.440 4.460 -0.029 0.000 0.279 132 C C 2.748 177.774 174.990 0.059 0.000 1.335 132 C CA 0.547 59.577 59.018 0.020 0.000 1.749 132 C CB -1.415 26.348 27.740 0.039 0.000 1.963 132 C HN 0.706 nan 8.230 nan 0.000 0.501 133 G N 0.613 109.472 108.800 0.098 0.000 2.404 133 G HA2 -0.118 3.825 3.960 -0.029 0.000 0.215 133 G HA3 -0.118 3.825 3.960 -0.029 0.000 0.215 133 G C 1.685 176.646 174.900 0.102 0.000 1.174 133 G CA 1.162 46.350 45.100 0.147 0.000 0.780 133 G HN 0.361 nan 8.290 nan 0.000 0.537 134 V N 0.963 120.891 119.914 0.023 0.000 2.324 134 V HA -0.179 3.923 4.120 -0.029 0.000 0.250 134 V C 2.923 178.965 176.094 -0.087 0.000 1.060 134 V CA 1.649 63.906 62.300 -0.071 0.000 1.042 134 V CB -0.441 31.304 31.823 -0.130 0.000 0.650 134 V HN 0.330 nan 8.190 nan 0.000 0.450 135 L N -0.647 120.551 121.223 -0.042 0.000 2.072 135 L HA -0.130 4.192 4.340 -0.029 0.000 0.205 135 L C 2.719 179.602 176.870 0.021 0.000 1.079 135 L CA 1.769 56.596 54.840 -0.022 0.000 0.752 135 L CB -0.526 41.537 42.059 0.006 0.000 0.906 135 L HN 0.240 nan 8.230 nan 0.000 0.436 136 R N 0.122 120.662 120.500 0.067 0.000 2.075 136 R HA -0.108 4.214 4.340 -0.029 0.000 0.232 136 R C 2.232 178.622 176.300 0.150 0.000 1.126 136 R CA 1.343 57.527 56.100 0.139 0.000 0.963 136 R CB -0.439 29.979 30.300 0.196 0.000 0.858 136 R HN 0.349 nan 8.270 nan 0.000 0.435 137 G N 0.036 108.832 108.800 -0.006 0.000 2.418 137 G HA2 -0.267 3.675 3.960 -0.029 0.000 0.217 137 G HA3 -0.267 3.675 3.960 -0.029 0.000 0.217 137 G C 1.507 176.193 174.900 -0.357 0.000 1.158 137 G CA 0.737 45.434 45.100 -0.673 0.000 0.771 137 G HN 0.473 nan 8.290 nan 0.000 0.545 138 A N 0.485 123.187 122.820 -0.196 0.000 1.898 138 A HA 0.142 4.444 4.320 -0.029 0.000 0.216 138 A C 2.406 179.972 177.584 -0.030 0.000 1.181 138 A CA 1.182 53.147 52.037 -0.121 0.000 0.620 138 A CB -0.359 18.569 19.000 -0.120 0.000 0.819 138 A HN 0.347 nan 8.150 nan 0.000 0.442 139 L N -1.049 120.186 121.223 0.020 0.000 2.240 139 L HA -0.111 4.212 4.340 -0.029 0.000 0.211 139 L C 2.491 179.417 176.870 0.093 0.000 1.106 139 L CA 1.337 56.235 54.840 0.097 0.000 0.793 139 L CB -0.447 41.711 42.059 0.164 0.000 0.927 139 L HN 0.575 nan 8.230 nan 0.000 0.446 140 E N 0.508 120.747 120.200 0.065 0.000 2.085 140 E HA -0.258 4.074 4.350 -0.029 0.000 0.194 140 E C 2.188 178.818 176.600 0.050 0.000 0.994 140 E CA 1.402 57.849 56.400 0.078 0.000 0.801 140 E CB 0.111 29.893 29.700 0.137 0.000 0.743 140 E HN 0.270 nan 8.360 nan 0.000 0.453 141 M N 0.286 119.892 119.600 0.008 0.000 2.557 141 M HA -0.040 4.422 4.480 -0.029 0.000 0.259 141 M C 1.705 178.031 176.300 0.044 0.000 1.086 141 M CA 0.695 56.002 55.300 0.012 0.000 1.096 141 M CB -0.009 32.578 32.600 -0.022 0.000 1.424 141 M HN 0.192 nan 8.290 nan 0.000 0.488 142 V N -2.421 117.535 119.914 0.070 0.000 3.177 142 V HA 0.252 4.354 4.120 -0.029 0.000 0.342 142 V C -0.108 176.049 176.094 0.104 0.000 1.379 142 V CA -0.288 62.066 62.300 0.090 0.000 1.191 142 V CB -0.639 31.253 31.823 0.115 0.000 1.167 142 V HN 0.518 nan 8.190 nan 0.000 0.471 143 Q N -0.359 119.497 119.800 0.092 0.000 2.493 143 Q HA -0.142 4.181 4.340 -0.029 0.000 0.278 143 Q C -0.268 175.810 176.000 0.130 0.000 1.198 143 Q CA 1.477 57.334 55.803 0.091 0.000 0.880 143 Q CB -1.968 26.816 28.738 0.076 0.000 1.260 143 Q HN 0.842 nan 8.270 nan 0.000 0.470 144 M N -0.080 119.607 119.600 0.144 0.000 2.134 144 M HA 0.690 5.153 4.480 -0.029 0.000 0.310 144 M C -0.248 176.053 176.300 0.003 0.000 0.966 144 M CA -0.684 54.718 55.300 0.170 0.000 0.922 144 M CB 1.860 34.691 32.600 0.384 0.000 1.537 144 M HN 0.200 nan 8.290 nan 0.000 0.424 145 A N 3.651 126.347 122.820 -0.208 0.000 2.309 145 A HA 0.714 5.016 4.320 -0.029 0.000 0.290 145 A C -0.388 177.016 177.584 -0.300 0.000 1.206 145 A CA -0.415 51.500 52.037 -0.205 0.000 0.850 145 A CB 0.482 19.346 19.000 -0.226 0.000 1.118 145 A HN 0.672 nan 8.150 nan 0.000 0.523 146 V N 2.110 121.955 119.914 -0.114 0.000 2.962 146 V HA 0.472 4.574 4.120 -0.029 0.000 0.313 146 V C -0.346 175.723 176.094 -0.041 0.000 1.099 146 V CA -0.626 61.637 62.300 -0.061 0.000 0.971 146 V CB 2.190 34.076 31.823 0.105 0.000 1.028 146 V HN 1.015 nan 8.190 nan 0.000 0.430 147 E N 2.409 122.581 120.200 -0.048 0.000 2.165 147 E HA 0.738 5.071 4.350 -0.029 0.000 0.266 147 E C -0.798 175.767 176.600 -0.058 0.000 0.889 147 E CA -0.563 55.809 56.400 -0.046 0.000 0.756 147 E CB 1.660 31.325 29.700 -0.059 0.000 1.131 147 E HN 0.879 nan 8.360 nan 0.000 0.411 148 A N 5.236 128.019 122.820 -0.061 0.000 2.303 148 A HA 0.609 4.911 4.320 -0.029 0.000 0.320 148 A C -0.977 176.530 177.584 -0.129 0.000 1.192 148 A CA -0.714 51.250 52.037 -0.122 0.000 0.821 148 A CB 0.672 19.608 19.000 -0.107 0.000 1.188 148 A HN 0.671 nan 8.150 nan 0.000 0.492 149 K N 1.658 121.949 120.400 -0.182 0.000 2.527 149 K HA 0.599 4.901 4.320 -0.029 0.000 0.260 149 K C -1.771 174.708 176.600 -0.202 0.000 0.937 149 K CA -0.676 55.535 56.287 -0.127 0.000 0.826 149 K CB 1.151 33.628 32.500 -0.039 0.000 1.359 149 K HN 0.272 nan 8.250 nan 0.000 0.434 150 F N 2.094 122.038 119.950 -0.010 0.000 2.467 150 F HA 0.065 4.574 4.527 -0.028 0.000 0.362 150 F C 1.437 177.230 175.800 -0.012 0.000 1.090 150 F CA -0.048 57.950 58.000 -0.004 0.000 1.202 150 F CB 1.471 40.483 39.000 0.020 0.000 1.113 150 F HN 0.483 nan 8.300 nan 0.000 0.541 151 V N -0.491 119.502 119.914 0.131 0.000 3.635 151 V HA 0.310 4.412 4.120 -0.029 0.000 0.266 151 V C 0.117 176.263 176.094 0.087 0.000 1.316 151 V CA 0.173 62.518 62.300 0.076 0.000 1.060 151 V CB -0.277 31.554 31.823 0.014 0.000 0.820 151 V HN 0.701 nan 8.190 nan 0.000 0.447 152 Q N 0.539 120.413 119.800 0.123 0.000 2.389 152 Q HA 0.657 4.980 4.340 -0.029 0.000 0.277 152 Q C -1.847 174.252 176.000 0.166 0.000 1.082 152 Q CA -0.481 55.389 55.803 0.112 0.000 0.810 152 Q CB 2.825 31.605 28.738 0.069 0.000 1.374 152 Q HN 0.363 nan 8.270 nan 0.000 0.422 153 D N -0.099 120.364 120.400 0.105 0.000 2.990 153 D HA 0.146 4.768 4.640 -0.029 0.000 0.227 153 D C 0.528 176.856 176.300 0.046 0.000 1.249 153 D CA -0.330 53.716 54.000 0.076 0.000 0.891 153 D CB 1.931 42.744 40.800 0.022 0.000 1.647 153 D HN 0.566 nan 8.370 nan 0.000 0.530 154 T N 1.139 115.708 114.554 0.025 0.000 2.803 154 T HA -0.133 4.199 4.350 -0.029 0.000 0.269 154 T C 1.990 176.681 174.700 -0.015 0.000 1.052 154 T CA 0.763 62.863 62.100 -0.000 0.000 1.136 154 T CB -0.260 68.595 68.868 -0.022 0.000 0.864 154 T HN 0.455 nan 8.240 nan 0.000 0.467 155 L N -0.079 121.124 121.223 -0.032 0.000 2.549 155 L HA 0.102 4.424 4.340 -0.029 0.000 0.229 155 L C 2.159 179.066 176.870 0.062 0.000 1.158 155 L CA 0.702 55.503 54.840 -0.065 0.000 0.842 155 L CB -0.325 41.595 42.059 -0.232 0.000 0.952 155 L HN 0.152 nan 8.230 nan 0.000 0.452 156 K N 0.082 120.538 120.400 0.093 0.000 2.372 156 K HA 0.250 4.553 4.320 -0.029 0.000 0.200 156 K C 1.190 177.826 176.600 0.060 0.000 1.022 156 K CA 0.646 56.996 56.287 0.105 0.000 1.125 156 K CB 0.802 33.358 32.500 0.094 0.000 0.855 156 K HN 0.250 nan 8.250 nan 0.000 0.524 157 G N 2.030 110.853 108.800 0.040 0.000 2.143 157 G HA2 -0.199 3.744 3.960 -0.029 0.000 0.249 157 G HA3 -0.199 3.744 3.960 -0.029 0.000 0.249 157 G C -0.261 174.654 174.900 0.026 0.000 0.981 157 G CA -0.003 45.114 45.100 0.028 0.000 0.665 157 G HN 0.279 nan 8.290 nan 0.000 0.528 158 D N -0.399 120.019 120.400 0.030 0.000 2.344 158 D HA 0.446 5.069 4.640 -0.029 0.000 0.244 158 D C 1.631 177.944 176.300 0.021 0.000 1.134 158 D CA 0.411 54.428 54.000 0.029 0.000 0.930 158 D CB 0.742 41.566 40.800 0.039 0.000 1.175 158 D HN 0.170 nan 8.370 nan 0.000 0.437 159 G N -0.183 108.628 108.800 0.018 0.000 2.443 159 G HA2 0.075 4.018 3.960 -0.029 0.000 0.219 159 G HA3 0.075 4.018 3.960 -0.029 0.000 0.219 159 G C 0.598 175.505 174.900 0.011 0.000 1.131 159 G CA 1.027 46.135 45.100 0.013 0.000 0.775 159 G HN 0.407 nan 8.290 nan 0.000 0.547 160 V N -4.075 115.850 119.914 0.018 0.000 3.182 160 V HA 0.752 4.855 4.120 -0.029 0.000 0.308 160 V C -0.646 175.474 176.094 0.042 0.000 1.240 160 V CA -0.969 61.343 62.300 0.020 0.000 1.063 160 V CB 1.520 33.349 31.823 0.011 0.000 1.076 160 V HN -0.137 nan 8.190 nan 0.000 0.446 161 T N 2.033 116.621 114.554 0.057 0.000 2.799 161 T HA 0.560 4.892 4.350 -0.029 0.000 0.286 161 T C -0.597 174.162 174.700 0.099 0.000 0.973 161 T CA -0.031 62.142 62.100 0.121 0.000 1.035 161 T CB 0.849 69.815 68.868 0.164 0.000 0.932 161 T HN 0.935 nan 8.240 nan 0.000 0.469 162 E N 3.491 123.765 120.200 0.123 0.000 2.244 162 E HA 0.416 4.748 4.350 -0.029 0.000 0.260 162 E C -1.134 175.436 176.600 -0.051 0.000 0.884 162 E CA -0.560 55.850 56.400 0.017 0.000 0.777 162 E CB 0.824 30.525 29.700 0.001 0.000 1.197 162 E HN 0.550 nan 8.360 nan 0.000 0.416 163 I N 3.982 124.434 120.570 -0.198 0.000 2.312 163 I HA 0.345 4.497 4.170 -0.029 0.000 0.290 163 I C 0.007 175.933 176.117 -0.319 0.000 1.008 163 I CA -0.863 60.211 61.300 -0.376 0.000 1.226 163 I CB 0.971 38.666 38.000 -0.510 0.000 1.371 163 I HN 0.244 nan 8.210 nan 0.000 0.468 164 R N 7.580 127.908 120.500 -0.286 0.000 2.265 164 R HA 0.482 4.804 4.340 -0.029 0.000 0.314 164 R C -0.838 175.246 176.300 -0.361 0.000 1.053 164 R CA -0.360 55.560 56.100 -0.300 0.000 0.931 164 R CB 0.589 30.780 30.300 -0.182 0.000 1.024 164 R HN 0.458 nan 8.270 nan 0.000 0.457 165 M N 4.196 123.447 119.600 -0.583 0.000 2.268 165 M HA 0.440 4.903 4.480 -0.029 0.000 0.344 165 M C -0.267 175.905 176.300 -0.213 0.000 1.106 165 M CA -0.457 54.531 55.300 -0.521 0.000 1.010 165 M CB 1.790 33.686 32.600 -1.173 0.000 1.649 165 M HN 0.419 nan 8.290 nan 0.000 0.443 166 R N 2.500 122.996 120.500 -0.005 0.000 2.483 166 R HA 0.391 4.713 4.340 -0.029 0.000 0.303 166 R C -1.654 174.622 176.300 -0.041 0.000 0.987 166 R CA -0.483 55.634 56.100 0.028 0.000 0.881 166 R CB 1.506 31.787 30.300 -0.031 0.000 1.177 166 R HN 0.597 nan 8.270 nan 0.000 0.451 167 F N 6.348 126.035 119.950 -0.439 0.000 2.506 167 F HA 0.194 4.703 4.527 -0.029 0.000 0.371 167 F C 0.521 176.145 175.800 -0.292 0.000 1.078 167 F CA 0.080 57.689 58.000 -0.651 0.000 1.195 167 F CB 0.573 38.827 39.000 -1.244 0.000 1.099 167 F HN 0.563 nan 8.300 nan 0.000 0.548 168 I N 4.721 124.820 120.570 -0.784 0.000 2.499 168 I HA 0.100 4.253 4.170 -0.029 0.000 0.243 168 I C 0.286 176.004 176.117 -0.665 0.000 1.085 168 I CA 0.169 61.151 61.300 -0.529 0.000 1.422 168 I CB -0.078 37.716 38.000 -0.343 0.000 1.165 168 I HN 0.531 nan 8.210 nan 0.000 0.440 169 R N 0.376 120.298 120.500 -0.962 0.000 2.692 169 R HA 0.511 4.833 4.340 -0.029 0.000 0.269 169 R C -0.990 175.024 176.300 -0.477 0.000 1.030 169 R CA -0.890 54.868 56.100 -0.569 0.000 0.882 169 R CB 1.391 31.554 30.300 -0.228 0.000 1.250 169 R HN -0.145 nan 8.270 nan 0.000 0.465 170 R N 1.224 121.740 120.500 0.027 0.000 2.389 170 R HA 0.285 4.607 4.340 -0.029 0.000 0.295 170 R C -0.154 176.163 176.300 0.028 0.000 1.075 170 R CA -0.246 55.933 56.100 0.132 0.000 1.005 170 R CB 0.564 30.992 30.300 0.214 0.000 0.987 170 R HN 0.454 nan 8.270 nan 0.000 0.452 171 I N 4.610 125.194 120.570 0.024 0.000 2.517 171 I HA -0.052 4.101 4.170 -0.029 0.000 0.285 171 I C 0.573 176.705 176.117 0.025 0.000 1.106 171 I CA 0.104 61.411 61.300 0.013 0.000 1.402 171 I CB 0.548 38.561 38.000 0.021 0.000 1.399 171 I HN 0.587 nan 8.210 nan 0.000 0.535 172 E N 4.739 124.948 120.200 0.016 0.000 2.502 172 E HA -0.012 4.321 4.350 -0.029 0.000 0.261 172 E C -0.932 175.679 176.600 0.019 0.000 0.974 172 E CA -0.458 55.952 56.400 0.017 0.000 0.936 172 E CB 0.275 29.981 29.700 0.010 0.000 0.926 172 E HN 0.345 nan 8.360 nan 0.000 0.459 173 D N 3.229 123.641 120.400 0.020 0.000 2.358 173 D HA 0.090 4.712 4.640 -0.029 0.000 0.258 173 D C 0.109 176.418 176.300 0.014 0.000 1.223 173 D CA 0.661 54.671 54.000 0.018 0.000 0.886 173 D CB 0.111 40.921 40.800 0.017 0.000 1.120 173 D HN 0.593 nan 8.370 nan 0.000 0.482 174 N N 1.702 120.410 118.700 0.014 0.000 6.584 174 N HA -0.216 4.507 4.740 -0.029 0.000 0.411 174 N C -0.795 174.720 175.510 0.009 0.000 0.981 174 N CA 0.317 53.374 53.050 0.011 0.000 1.762 174 N CB -0.644 37.849 38.487 0.010 0.000 0.760 174 N HN 0.458 nan 8.380 nan 0.000 0.447 175 L N -0.039 121.188 121.223 0.007 0.000 1.665 175 L HA 0.494 4.817 4.340 -0.029 0.000 0.152 175 L C -1.862 175.011 176.870 0.004 0.000 1.320 175 L CA 0.983 55.826 54.840 0.005 0.000 1.147 175 L CB -0.141 41.921 42.059 0.004 0.000 2.398 175 L HN 0.873 nan 8.230 nan 0.000 0.483 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 nan 63.100 nan 0.000 0.800 176 P CB 0.000 nan 31.700 nan 0.000 0.726