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 3efz_1_C DATA FIRST_RESID 45 DATA SEQUENCE YKDVIKVLTE XXXXXXNSLI LLLAGSLRNR VTSIRNSLKS IKSQEEKLRK DATA SEQUENCE EKSLNNEFIQ VIEDIKRDFE ESILLESEDV IRIIDDNLLM YSEEGARAFC DATA SEQUENCE IKLKGDLMRY KAEILKDEEK NQCIKQAVEF YEDALQRERS FLEKYPSDPL DATA SEQUENCE YLATILNYTI LKYDLLGNPE GAMKFANRAI QAAENSRSXX XXFSENTEKL DATA SEQUENCE LKILRDNVSQ WEQGCSGLLT XAFF 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 45 Y HA 0.000 nan 4.550 nan 0.000 0.201 45 Y C 0.000 175.909 175.900 0.015 0.000 1.272 45 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 45 Y CB 0.000 38.474 38.460 0.023 0.000 1.050 46 K N 1.893 122.300 120.400 0.012 0.000 2.439 46 K HA 0.209 4.530 4.320 0.002 0.000 0.197 46 K C 1.434 178.037 176.600 0.006 0.000 1.041 46 K CA 1.838 58.130 56.287 0.008 0.000 0.970 46 K CB -1.987 30.517 32.500 0.008 0.000 0.773 46 K HN 1.041 nan 8.250 nan 0.000 0.479 47 D N 0.057 120.461 120.400 0.007 0.000 2.194 47 D HA 0.047 4.688 4.640 0.002 0.000 0.204 47 D C 2.114 178.415 176.300 0.002 0.000 0.964 47 D CA 1.149 55.151 54.000 0.004 0.000 0.846 47 D CB -0.402 40.401 40.800 0.005 0.000 0.962 47 D HN 0.199 nan 8.370 nan 0.000 0.490 48 V N 0.794 120.711 119.914 0.005 0.000 2.287 48 V HA -0.206 3.915 4.120 0.002 0.000 0.248 48 V C 2.727 178.820 176.094 -0.002 0.000 1.053 48 V CA 1.534 63.836 62.300 0.002 0.000 1.027 48 V CB -0.551 31.277 31.823 0.008 0.000 0.646 48 V HN 0.553 nan 8.190 nan 0.000 0.447 49 I N -0.235 120.336 120.570 0.000 0.000 2.127 49 I HA -0.293 3.878 4.170 0.002 0.000 0.241 49 I C 2.627 178.741 176.117 -0.005 0.000 1.075 49 I CA 1.982 63.281 61.300 -0.002 0.000 1.334 49 I CB -0.463 37.537 38.000 -0.000 0.000 1.040 49 I HN 0.213 nan 8.210 nan 0.000 0.405 50 K N 0.552 120.950 120.400 -0.004 0.000 2.147 50 K HA -0.157 4.165 4.320 0.002 0.000 0.205 50 K C 2.065 178.660 176.600 -0.008 0.000 1.049 50 K CA 1.219 57.503 56.287 -0.005 0.000 0.936 50 K CB 0.055 32.553 32.500 -0.004 0.000 0.722 50 K HN 0.140 nan 8.250 nan 0.000 0.446 51 V N 0.998 120.906 119.914 -0.009 0.000 2.427 51 V HA -0.215 3.907 4.120 0.002 0.000 0.248 51 V C 2.443 178.528 176.094 -0.016 0.000 1.051 51 V CA 1.920 64.212 62.300 -0.013 0.000 1.048 51 V CB -0.181 31.633 31.823 -0.014 0.000 0.666 51 V HN 0.437 nan 8.190 nan 0.000 0.456 52 L N -0.102 121.113 121.223 -0.015 0.000 2.509 52 L HA 0.126 4.467 4.340 0.002 0.000 0.222 52 L C 2.311 179.171 176.870 -0.017 0.000 1.123 52 L CA 1.683 56.512 54.840 -0.018 0.000 0.856 52 L CB -1.677 40.371 42.059 -0.017 0.000 0.985 52 L HN 0.586 nan 8.230 nan 0.000 0.456 53 T N -4.240 110.305 114.554 -0.014 0.000 3.086 53 T HA 0.329 4.680 4.350 0.002 0.000 0.250 53 T C 0.451 175.143 174.700 -0.013 0.000 1.074 53 T CA 0.361 62.453 62.100 -0.013 0.000 0.988 53 T CB -0.018 68.844 68.868 -0.010 0.000 0.988 53 T HN 0.724 nan 8.240 nan 0.000 0.530 62 S N 0.265 115.935 115.700 -0.051 0.000 2.727 62 S HA 0.144 4.616 4.470 0.002 0.000 0.226 62 S C 1.486 176.037 174.600 -0.082 0.000 0.963 62 S CA 0.587 58.739 58.200 -0.080 0.000 0.950 62 S CB -0.892 62.256 63.200 -0.087 0.000 0.779 62 S HN 0.562 nan 8.310 nan 0.000 0.532 63 L N 0.396 121.584 121.223 -0.057 0.000 2.093 63 L HA -0.015 4.326 4.340 0.002 0.000 0.208 63 L C 2.436 179.276 176.870 -0.050 0.000 1.085 63 L CA 1.172 55.983 54.840 -0.049 0.000 0.755 63 L CB -0.599 41.437 42.059 -0.039 0.000 0.904 63 L HN 0.367 nan 8.230 nan 0.000 0.435 64 I N -0.163 120.379 120.570 -0.046 0.000 2.179 64 I HA -0.325 3.847 4.170 0.002 0.000 0.242 64 I C 2.467 178.540 176.117 -0.073 0.000 1.088 64 I CA 1.443 62.724 61.300 -0.031 0.000 1.357 64 I CB -0.214 37.785 38.000 -0.001 0.000 1.051 64 I HN 0.239 nan 8.210 nan 0.000 0.409 65 L N -0.260 120.867 121.223 -0.159 0.000 2.083 65 L HA -0.229 4.112 4.340 0.002 0.000 0.209 65 L C 2.736 179.453 176.870 -0.255 0.000 1.083 65 L CA 0.750 55.385 54.840 -0.342 0.000 0.752 65 L CB -0.464 41.339 42.059 -0.427 0.000 0.899 65 L HN 0.221 nan 8.230 nan 0.000 0.433 66 L N -0.367 120.772 121.223 -0.141 0.000 2.072 66 L HA -0.127 4.215 4.340 0.002 0.000 0.205 66 L C 2.407 179.261 176.870 -0.026 0.000 1.079 66 L CA 1.377 56.171 54.840 -0.077 0.000 0.752 66 L CB -0.413 41.612 42.059 -0.056 0.000 0.906 66 L HN 0.360 nan 8.230 nan 0.000 0.436 67 L N -0.248 120.964 121.223 -0.019 0.000 2.027 67 L HA -0.061 4.280 4.340 0.002 0.000 0.206 67 L C 2.767 179.668 176.870 0.052 0.000 1.074 67 L CA 1.959 56.808 54.840 0.014 0.000 0.745 67 L CB -0.625 41.441 42.059 0.010 0.000 0.898 67 L HN 0.342 nan 8.230 nan 0.000 0.433 68 A N -0.312 122.548 122.820 0.066 0.000 1.908 68 A HA -0.180 4.141 4.320 0.002 0.000 0.218 68 A C 2.310 180.058 177.584 0.274 0.000 1.181 68 A CA 1.739 53.889 52.037 0.187 0.000 0.627 68 A CB -1.626 17.545 19.000 0.285 0.000 0.818 68 A HN 0.555 nan 8.150 nan 0.000 0.445 69 G N -0.099 108.824 108.800 0.206 0.000 2.440 69 G HA2 -0.243 3.719 3.960 0.002 0.000 0.218 69 G HA3 -0.243 3.719 3.960 0.002 0.000 0.218 69 G C 1.985 176.986 174.900 0.167 0.000 1.154 69 G CA 1.898 47.141 45.100 0.238 0.000 0.767 69 G HN 0.936 nan 8.290 nan 0.000 0.552 70 S N 0.292 116.057 115.700 0.108 0.000 2.423 70 S HA 0.075 4.546 4.470 0.002 0.000 0.231 70 S C 2.339 176.990 174.600 0.086 0.000 1.014 70 S CA 0.895 59.145 58.200 0.084 0.000 0.965 70 S CB -0.281 62.951 63.200 0.054 0.000 0.785 70 S HN 0.310 nan 8.310 nan 0.000 0.495 71 L N 1.014 122.295 121.223 0.096 0.000 2.072 71 L HA 0.034 4.375 4.340 0.002 0.000 0.205 71 L C 3.116 180.044 176.870 0.098 0.000 1.079 71 L CA 1.462 56.353 54.840 0.085 0.000 0.752 71 L CB -0.599 41.508 42.059 0.079 0.000 0.906 71 L HN 0.345 nan 8.230 nan 0.000 0.436 72 R N 0.735 121.313 120.500 0.130 0.000 2.096 72 R HA -0.212 4.129 4.340 0.002 0.000 0.240 72 R C 2.046 178.427 176.300 0.135 0.000 1.139 72 R CA 2.111 58.294 56.100 0.137 0.000 0.952 72 R CB -0.208 30.192 30.300 0.167 0.000 0.854 72 R HN 0.375 nan 8.270 nan 0.000 0.436 73 N N 0.641 119.416 118.700 0.124 0.000 2.223 73 N HA -0.142 4.599 4.740 0.002 0.000 0.185 73 N C 1.726 177.282 175.510 0.076 0.000 1.016 73 N CA 1.196 54.306 53.050 0.101 0.000 0.863 73 N CB -0.300 38.244 38.487 0.094 0.000 0.983 73 N HN 0.300 nan 8.380 nan 0.000 0.429 74 R N 0.132 120.674 120.500 0.070 0.000 2.096 74 R HA -0.092 4.250 4.340 0.002 0.000 0.240 74 R C 1.941 178.273 176.300 0.053 0.000 1.139 74 R CA 1.359 57.490 56.100 0.052 0.000 0.952 74 R CB -0.383 29.945 30.300 0.047 0.000 0.854 74 R HN 0.101 nan 8.270 nan 0.000 0.436 75 V N 0.153 120.113 119.914 0.078 0.000 2.379 75 V HA -0.169 3.952 4.120 0.002 0.000 0.243 75 V C 2.512 178.622 176.094 0.026 0.000 1.035 75 V CA 2.057 64.406 62.300 0.082 0.000 1.035 75 V CB -0.661 31.266 31.823 0.173 0.000 0.673 75 V HN 0.537 nan 8.190 nan 0.000 0.457 76 T N -0.393 114.184 114.554 0.039 0.000 2.867 76 T HA -0.185 4.166 4.350 0.002 0.000 0.268 76 T C 2.056 176.748 174.700 -0.013 0.000 1.057 76 T CA 1.722 63.801 62.100 -0.034 0.000 1.136 76 T CB -0.568 68.322 68.868 0.037 0.000 0.874 76 T HN 0.601 nan 8.240 nan 0.000 0.466 77 S N 2.319 118.036 115.700 0.029 0.000 2.348 77 S HA -0.037 4.434 4.470 0.002 0.000 0.221 77 S C 2.125 176.760 174.600 0.059 0.000 1.033 77 S CA 1.098 59.323 58.200 0.042 0.000 1.010 77 S CB -0.967 62.262 63.200 0.049 0.000 0.891 77 S HN 0.582 nan 8.310 nan 0.000 0.442 78 I N 1.790 122.396 120.570 0.061 0.000 2.315 78 I HA -0.123 4.048 4.170 0.002 0.000 0.248 78 I C 3.070 179.275 176.117 0.148 0.000 1.117 78 I CA 1.422 62.794 61.300 0.121 0.000 1.404 78 I CB -0.449 37.581 38.000 0.050 0.000 1.071 78 I HN 0.328 nan 8.210 nan 0.000 0.419 79 R N 1.347 121.864 120.500 0.027 0.000 2.091 79 R HA -0.202 4.139 4.340 0.002 0.000 0.238 79 R C 2.108 178.384 176.300 -0.039 0.000 1.136 79 R CA 1.917 57.989 56.100 -0.047 0.000 0.959 79 R CB -0.148 30.008 30.300 -0.241 0.000 0.856 79 R HN 0.327 nan 8.270 nan 0.000 0.437 80 N N -0.009 118.674 118.700 -0.029 0.000 2.188 80 N HA -0.089 4.652 4.740 0.002 0.000 0.184 80 N C 1.735 177.239 175.510 -0.010 0.000 1.018 80 N CA 1.591 54.628 53.050 -0.021 0.000 0.858 80 N CB -0.254 38.231 38.487 -0.004 0.000 0.989 80 N HN 0.135 nan 8.380 nan 0.000 0.426 81 S N 0.821 116.540 115.700 0.032 0.000 2.368 81 S HA -0.050 4.421 4.470 0.002 0.000 0.224 81 S C 1.863 176.366 174.600 -0.163 0.000 1.029 81 S CA 0.394 58.599 58.200 0.008 0.000 0.988 81 S CB -0.234 63.072 63.200 0.178 0.000 0.838 81 S HN 0.229 nan 8.310 nan 0.000 0.462 82 L N 2.084 123.220 121.223 -0.145 0.000 2.083 82 L HA -0.024 4.318 4.340 0.002 0.000 0.209 82 L C 1.935 178.709 176.870 -0.161 0.000 1.083 82 L CA 1.765 56.447 54.840 -0.262 0.000 0.752 82 L CB -0.488 41.530 42.059 -0.069 0.000 0.899 82 L HN 0.098 nan 8.230 nan 0.000 0.433 83 K N -0.986 119.359 120.400 -0.092 0.000 2.074 83 K HA -0.204 4.118 4.320 0.002 0.000 0.209 83 K C 2.337 178.891 176.600 -0.077 0.000 1.048 83 K CA 1.688 57.933 56.287 -0.069 0.000 0.926 83 K CB -0.359 32.112 32.500 -0.049 0.000 0.713 83 K HN 0.471 nan 8.250 nan 0.000 0.444 84 S N 0.844 116.492 115.700 -0.088 0.000 2.387 84 S HA -0.041 4.430 4.470 0.002 0.000 0.226 84 S C 1.941 176.478 174.600 -0.105 0.000 1.026 84 S CA 0.538 58.691 58.200 -0.078 0.000 0.972 84 S CB -0.123 63.040 63.200 -0.062 0.000 0.814 84 S HN 0.195 nan 8.310 nan 0.000 0.477 85 I N 1.141 121.607 120.570 -0.172 0.000 2.226 85 I HA -0.174 3.997 4.170 0.002 0.000 0.245 85 I C 2.511 178.545 176.117 -0.139 0.000 1.100 85 I CA 1.330 62.514 61.300 -0.192 0.000 1.374 85 I CB -0.203 37.594 38.000 -0.338 0.000 1.057 85 I HN 0.279 nan 8.210 nan 0.000 0.413 86 K N -0.036 120.289 120.400 -0.124 0.000 2.103 86 K HA -0.103 4.219 4.320 0.002 0.000 0.204 86 K C 2.330 178.890 176.600 -0.066 0.000 1.052 86 K CA 1.340 57.573 56.287 -0.089 0.000 0.945 86 K CB -0.178 32.279 32.500 -0.072 0.000 0.722 86 K HN 0.148 nan 8.250 nan 0.000 0.443 87 S N 0.738 116.403 115.700 -0.059 0.000 2.368 87 S HA -0.160 4.312 4.470 0.002 0.000 0.224 87 S C 1.988 176.563 174.600 -0.041 0.000 1.029 87 S CA 1.116 59.291 58.200 -0.042 0.000 0.988 87 S CB -0.033 63.146 63.200 -0.036 0.000 0.838 87 S HN 0.189 nan 8.310 nan 0.000 0.462 88 Q N 0.952 120.722 119.800 -0.049 0.000 2.079 88 Q HA -0.072 4.269 4.340 0.002 0.000 0.200 88 Q C 2.214 178.184 176.000 -0.050 0.000 0.974 88 Q CA 1.474 57.252 55.803 -0.042 0.000 0.840 88 Q CB -0.663 28.050 28.738 -0.041 0.000 0.898 88 Q HN 0.792 nan 8.270 nan 0.000 0.430 89 E N 1.156 121.313 120.200 -0.072 0.000 2.058 89 E HA -0.244 4.107 4.350 0.002 0.000 0.194 89 E C 1.866 178.420 176.600 -0.076 0.000 0.997 89 E CA 1.582 57.926 56.400 -0.093 0.000 0.801 89 E CB 0.059 29.692 29.700 -0.111 0.000 0.746 89 E HN 0.515 nan 8.360 nan 0.000 0.450 90 E N 0.775 120.940 120.200 -0.058 0.000 2.110 90 E HA -0.242 4.109 4.350 0.002 0.000 0.193 90 E C 2.169 178.749 176.600 -0.034 0.000 0.988 90 E CA 1.338 57.712 56.400 -0.044 0.000 0.804 90 E CB -0.219 29.461 29.700 -0.033 0.000 0.745 90 E HN 0.110 nan 8.360 nan 0.000 0.458 91 K N 0.323 120.705 120.400 -0.029 0.000 2.002 91 K HA -0.184 4.137 4.320 0.002 0.000 0.209 91 K C 2.233 178.822 176.600 -0.019 0.000 1.048 91 K CA 1.321 57.596 56.287 -0.019 0.000 0.930 91 K CB -0.223 32.269 32.500 -0.015 0.000 0.714 91 K HN 0.214 nan 8.250 nan 0.000 0.438 92 L N 1.793 123.000 121.223 -0.027 0.000 1.971 92 L HA -0.211 4.131 4.340 0.002 0.000 0.215 92 L C 2.254 179.104 176.870 -0.035 0.000 1.072 92 L CA 1.779 56.603 54.840 -0.026 0.000 0.758 92 L CB -0.510 41.522 42.059 -0.045 0.000 0.889 92 L HN 0.162 nan 8.230 nan 0.000 0.433 93 R N -0.090 120.376 120.500 -0.055 0.000 2.152 93 R HA -0.177 4.165 4.340 0.002 0.000 0.232 93 R C 2.263 178.546 176.300 -0.028 0.000 1.117 93 R CA 1.316 57.385 56.100 -0.051 0.000 0.981 93 R CB -0.722 29.541 30.300 -0.062 0.000 0.870 93 R HN 0.494 nan 8.270 nan 0.000 0.451 94 K N 1.077 121.464 120.400 -0.022 0.000 2.057 94 K HA -0.146 4.176 4.320 0.002 0.000 0.207 94 K C 1.526 178.122 176.600 -0.007 0.000 1.049 94 K CA 1.559 57.838 56.287 -0.013 0.000 0.931 94 K CB 0.164 32.657 32.500 -0.011 0.000 0.714 94 K HN 0.200 nan 8.250 nan 0.000 0.440 95 E N -0.615 119.583 120.200 -0.004 0.000 2.216 95 E HA 0.026 4.377 4.350 0.002 0.000 0.192 95 E C -0.272 176.332 176.600 0.007 0.000 0.973 95 E CA 0.509 56.911 56.400 0.003 0.000 0.851 95 E CB 0.611 30.314 29.700 0.006 0.000 0.804 95 E HN 0.005 nan 8.360 nan 0.000 0.477 96 K N -0.423 119.981 120.400 0.007 0.000 2.422 96 K HA 0.194 4.516 4.320 0.002 0.000 0.251 96 K C 0.436 177.043 176.600 0.012 0.000 0.933 96 K CA -0.179 56.118 56.287 0.017 0.000 0.798 96 K CB 1.945 34.466 32.500 0.035 0.000 1.238 96 K HN -0.080 nan 8.250 nan 0.000 0.428 97 S N 2.943 118.656 115.700 0.021 0.000 2.414 97 S HA 0.031 4.502 4.470 0.002 0.000 0.227 97 S C 0.964 175.582 174.600 0.030 0.000 1.022 97 S CA 0.172 58.383 58.200 0.018 0.000 0.958 97 S CB -0.678 62.533 63.200 0.019 0.000 0.797 97 S HN 0.624 nan 8.310 nan 0.000 0.493 98 L N 0.023 121.286 121.223 0.066 0.000 7.699 98 L HA -0.295 4.046 4.340 0.002 0.000 0.055 98 L C -0.476 176.464 176.870 0.117 0.000 1.372 98 L CA 1.067 55.987 54.840 0.133 0.000 1.462 98 L CB -1.570 40.550 42.059 0.101 0.000 2.897 98 L HN 0.778 nan 8.230 nan 0.000 1.182 99 N N -2.154 116.637 118.700 0.152 0.000 2.591 99 N HA 0.366 5.107 4.740 0.002 0.000 0.263 99 N C -0.242 175.331 175.510 0.105 0.000 1.308 99 N CA -0.617 52.500 53.050 0.111 0.000 0.837 99 N CB 0.734 39.285 38.487 0.106 0.000 1.548 99 N HN 0.444 nan 8.380 nan 0.000 0.493 100 N N -0.061 118.678 118.700 0.067 0.000 2.149 100 N HA -0.207 4.535 4.740 0.002 0.000 0.188 100 N C 1.563 177.114 175.510 0.067 0.000 1.019 100 N CA 2.013 55.093 53.050 0.050 0.000 0.857 100 N CB -0.476 38.032 38.487 0.034 0.000 0.997 100 N HN 0.865 nan 8.380 nan 0.000 0.426 101 E N 1.025 121.278 120.200 0.089 0.000 2.072 101 E HA -0.113 4.239 4.350 0.002 0.000 0.190 101 E C 1.729 178.436 176.600 0.178 0.000 0.982 101 E CA 0.618 57.078 56.400 0.101 0.000 0.803 101 E CB -0.855 28.890 29.700 0.075 0.000 0.755 101 E HN 0.252 nan 8.360 nan 0.000 0.453 102 F N 1.108 121.061 119.950 0.004 0.000 2.102 102 F HA -0.028 4.500 4.527 0.002 0.000 0.298 102 F C 2.291 178.093 175.800 0.003 0.000 1.105 102 F CA 1.218 59.221 58.000 0.004 0.000 1.239 102 F CB -0.723 38.278 39.000 0.002 0.000 0.991 102 F HN 0.164 nan 8.300 nan 0.000 0.474 103 I N 0.097 120.669 120.570 0.003 0.000 2.194 103 I HA -0.355 3.816 4.170 0.002 0.000 0.246 103 I C 2.446 178.535 176.117 -0.046 0.000 1.093 103 I CA 1.814 63.044 61.300 -0.115 0.000 1.355 103 I CB -0.544 37.414 38.000 -0.070 0.000 1.046 103 I HN 0.201 nan 8.210 nan 0.000 0.413 104 Q N 0.761 120.574 119.800 0.021 0.000 2.119 104 Q HA -0.127 4.214 4.340 0.002 0.000 0.201 104 Q C 2.104 178.130 176.000 0.044 0.000 0.972 104 Q CA 1.680 57.500 55.803 0.028 0.000 0.847 104 Q CB -0.261 28.501 28.738 0.039 0.000 0.903 104 Q HN 0.363 nan 8.270 nan 0.000 0.433 105 V N 0.479 120.447 119.914 0.089 0.000 2.287 105 V HA -0.276 3.846 4.120 0.002 0.000 0.248 105 V C 2.229 178.368 176.094 0.076 0.000 1.053 105 V CA 1.948 64.317 62.300 0.115 0.000 1.027 105 V CB -0.587 31.361 31.823 0.208 0.000 0.646 105 V HN 0.398 nan 8.190 nan 0.000 0.447 106 I N -0.334 120.241 120.570 0.008 0.000 2.208 106 I HA -0.204 3.967 4.170 0.002 0.000 0.245 106 I C 2.643 178.740 176.117 -0.033 0.000 1.097 106 I CA 1.305 62.569 61.300 -0.061 0.000 1.363 106 I CB -0.495 37.376 38.000 -0.215 0.000 1.051 106 I HN 0.280 nan 8.210 nan 0.000 0.413 107 E N 0.842 121.026 120.200 -0.027 0.000 2.118 107 E HA -0.230 4.122 4.350 0.002 0.000 0.195 107 E C 1.764 178.377 176.600 0.022 0.000 0.992 107 E CA 1.364 57.759 56.400 -0.007 0.000 0.804 107 E CB -0.414 29.282 29.700 -0.006 0.000 0.741 107 E HN 0.492 nan 8.360 nan 0.000 0.458 108 D N 0.223 120.645 120.400 0.037 0.000 2.097 108 D HA -0.057 4.585 4.640 0.002 0.000 0.197 108 D C 2.198 178.548 176.300 0.083 0.000 0.984 108 D CA 0.558 54.591 54.000 0.055 0.000 0.826 108 D CB -0.292 40.543 40.800 0.057 0.000 0.973 108 D HN 0.182 nan 8.370 nan 0.000 0.460 109 I N 0.940 121.568 120.570 0.096 0.000 2.163 109 I HA -0.280 3.892 4.170 0.002 0.000 0.243 109 I C 2.221 178.461 176.117 0.205 0.000 1.085 109 I CA 1.237 62.633 61.300 0.160 0.000 1.347 109 I CB -0.180 37.890 38.000 0.116 0.000 1.044 109 I HN -0.039 nan 8.210 nan 0.000 0.408 110 K N 0.304 120.756 120.400 0.087 0.000 2.097 110 K HA -0.202 4.120 4.320 0.002 0.000 0.206 110 K C 2.268 178.943 176.600 0.125 0.000 1.049 110 K CA 1.120 57.451 56.287 0.072 0.000 0.933 110 K CB -0.268 32.232 32.500 0.000 0.000 0.717 110 K HN 0.258 nan 8.250 nan 0.000 0.442 111 R N 1.334 121.890 120.500 0.094 0.000 2.081 111 R HA -0.172 4.169 4.340 0.002 0.000 0.235 111 R C 1.311 177.667 176.300 0.094 0.000 1.131 111 R CA 1.909 58.056 56.100 0.078 0.000 0.960 111 R CB -0.083 30.249 30.300 0.053 0.000 0.856 111 R HN 0.130 nan 8.270 nan 0.000 0.436 112 D N -0.025 120.447 120.400 0.120 0.000 2.092 112 D HA -0.175 4.467 4.640 0.002 0.000 0.193 112 D C 1.754 178.083 176.300 0.048 0.000 0.994 112 D CA 1.327 55.374 54.000 0.078 0.000 0.828 112 D CB -0.418 40.436 40.800 0.090 0.000 0.963 112 D HN 0.181 nan 8.370 nan 0.000 0.450 113 F N 1.528 121.481 119.950 0.006 0.000 2.102 113 F HA -0.096 4.432 4.527 0.002 0.000 0.298 113 F C 2.492 178.295 175.800 0.003 0.000 1.105 113 F CA 1.098 59.100 58.000 0.003 0.000 1.239 113 F CB -0.327 38.672 39.000 -0.001 0.000 0.991 113 F HN -0.027 nan 8.300 nan 0.000 0.474 114 E N -0.202 120.110 120.200 0.187 0.000 2.077 114 E HA -0.229 4.123 4.350 0.002 0.000 0.193 114 E C 2.172 178.812 176.600 0.065 0.000 0.989 114 E CA 1.237 57.701 56.400 0.107 0.000 0.800 114 E CB -0.272 29.477 29.700 0.082 0.000 0.746 114 E HN 0.488 nan 8.360 nan 0.000 0.452 115 E N 0.383 120.612 120.200 0.049 0.000 2.070 115 E HA -0.197 4.155 4.350 0.002 0.000 0.197 115 E C 2.227 178.830 176.600 0.005 0.000 1.004 115 E CA 1.374 57.787 56.400 0.022 0.000 0.805 115 E CB 0.005 29.710 29.700 0.009 0.000 0.744 115 E HN 0.063 nan 8.360 nan 0.000 0.451 116 S N 0.350 116.037 115.700 -0.023 0.000 2.383 116 S HA -0.105 4.367 4.470 0.002 0.000 0.227 116 S C 1.984 176.577 174.600 -0.012 0.000 1.026 116 S CA 0.701 58.871 58.200 -0.051 0.000 0.981 116 S CB -0.115 62.998 63.200 -0.146 0.000 0.818 116 S HN 0.202 nan 8.310 nan 0.000 0.472 117 I N 1.415 121.997 120.570 0.020 0.000 2.252 117 I HA -0.163 4.009 4.170 0.002 0.000 0.245 117 I C 2.040 178.191 176.117 0.056 0.000 1.102 117 I CA 0.975 62.303 61.300 0.046 0.000 1.385 117 I CB -0.384 37.654 38.000 0.064 0.000 1.064 117 I HN 0.222 nan 8.210 nan 0.000 0.414 118 L N 0.034 121.286 121.223 0.048 0.000 1.994 118 L HA -0.226 4.115 4.340 0.002 0.000 0.208 118 L C 2.583 179.472 176.870 0.032 0.000 1.071 118 L CA 1.483 56.350 54.840 0.044 0.000 0.745 118 L CB -0.630 41.452 42.059 0.037 0.000 0.892 118 L HN 0.252 nan 8.230 nan 0.000 0.431 119 L N -0.618 120.617 121.223 0.019 0.000 2.012 119 L HA -0.224 4.117 4.340 0.002 0.000 0.210 119 L C 2.826 179.705 176.870 0.015 0.000 1.073 119 L CA 1.205 56.052 54.840 0.011 0.000 0.748 119 L CB -0.606 41.452 42.059 -0.002 0.000 0.891 119 L HN 0.271 nan 8.230 nan 0.000 0.431 120 E N -0.150 120.061 120.200 0.018 0.000 2.058 120 E HA -0.183 4.168 4.350 0.002 0.000 0.194 120 E C 2.393 179.016 176.600 0.038 0.000 0.997 120 E CA 1.516 57.932 56.400 0.026 0.000 0.801 120 E CB -0.330 29.389 29.700 0.030 0.000 0.746 120 E HN 0.360 nan 8.360 nan 0.000 0.450 121 S N 0.944 116.676 115.700 0.052 0.000 2.370 121 S HA -0.141 4.331 4.470 0.002 0.000 0.226 121 S C 1.763 176.378 174.600 0.026 0.000 1.033 121 S CA 0.949 59.182 58.200 0.055 0.000 1.011 121 S CB -0.066 63.181 63.200 0.079 0.000 0.852 121 S HN 0.213 nan 8.310 nan 0.000 0.457 122 E N 0.913 121.127 120.200 0.024 0.000 2.106 122 E HA -0.129 4.222 4.350 0.002 0.000 0.192 122 E C 1.793 178.399 176.600 0.010 0.000 0.984 122 E CA 0.893 57.302 56.400 0.015 0.000 0.806 122 E CB -0.432 29.278 29.700 0.016 0.000 0.750 122 E HN 0.411 nan 8.360 nan 0.000 0.458 123 D N 0.033 120.440 120.400 0.012 0.000 2.097 123 D HA -0.109 4.533 4.640 0.002 0.000 0.197 123 D C 2.012 178.317 176.300 0.008 0.000 0.984 123 D CA 0.802 54.808 54.000 0.010 0.000 0.826 123 D CB 0.093 40.900 40.800 0.012 0.000 0.973 123 D HN -0.073 nan 8.370 nan 0.000 0.460 124 V N 0.780 120.700 119.914 0.010 0.000 2.295 124 V HA -0.225 3.896 4.120 0.002 0.000 0.246 124 V C 2.582 178.665 176.094 -0.019 0.000 1.049 124 V CA 1.302 63.605 62.300 0.005 0.000 1.024 124 V CB -0.410 31.422 31.823 0.016 0.000 0.648 124 V HN 0.306 nan 8.190 nan 0.000 0.447 125 I N -0.454 120.095 120.570 -0.034 0.000 2.208 125 I HA -0.276 3.896 4.170 0.002 0.000 0.245 125 I C 2.774 178.865 176.117 -0.044 0.000 1.097 125 I CA 1.802 63.063 61.300 -0.066 0.000 1.363 125 I CB -0.496 37.471 38.000 -0.056 0.000 1.051 125 I HN 0.244 nan 8.210 nan 0.000 0.413 126 R N 1.385 121.875 120.500 -0.016 0.000 2.075 126 R HA -0.142 4.200 4.340 0.002 0.000 0.232 126 R C 2.345 178.644 176.300 -0.001 0.000 1.126 126 R CA 1.444 57.541 56.100 -0.006 0.000 0.963 126 R CB -0.228 30.074 30.300 0.003 0.000 0.858 126 R HN 0.306 nan 8.270 nan 0.000 0.435 127 I N 0.785 121.357 120.570 0.003 0.000 2.163 127 I HA -0.340 3.832 4.170 0.002 0.000 0.243 127 I C 2.344 178.470 176.117 0.016 0.000 1.085 127 I CA 1.426 62.736 61.300 0.015 0.000 1.347 127 I CB -0.260 37.752 38.000 0.020 0.000 1.044 127 I HN 0.208 nan 8.210 nan 0.000 0.408 128 I N 0.585 121.152 120.570 -0.004 0.000 2.163 128 I HA -0.336 3.836 4.170 0.002 0.000 0.243 128 I C 2.068 178.173 176.117 -0.021 0.000 1.085 128 I CA 1.553 62.844 61.300 -0.015 0.000 1.347 128 I CB -0.418 37.543 38.000 -0.065 0.000 1.044 128 I HN 0.249 nan 8.210 nan 0.000 0.408 129 D N 0.336 120.717 120.400 -0.032 0.000 2.149 129 D HA -0.134 4.508 4.640 0.002 0.000 0.201 129 D C 1.669 177.961 176.300 -0.012 0.000 0.972 129 D CA 1.200 55.184 54.000 -0.028 0.000 0.835 129 D CB -0.212 40.574 40.800 -0.022 0.000 0.966 129 D HN 0.300 nan 8.370 nan 0.000 0.476 130 D N -0.775 119.629 120.400 0.006 0.000 2.355 130 D HA 0.057 4.699 4.640 0.002 0.000 0.206 130 D C 1.010 177.344 176.300 0.057 0.000 1.010 130 D CA 0.478 54.490 54.000 0.020 0.000 0.875 130 D CB 0.092 40.905 40.800 0.023 0.000 0.966 130 D HN 0.154 nan 8.370 nan 0.000 0.512 131 N N -1.232 117.512 118.700 0.075 0.000 2.297 131 N HA 0.251 4.992 4.740 0.002 0.000 0.208 131 N C 1.274 176.904 175.510 0.199 0.000 1.176 131 N CA 0.059 53.190 53.050 0.135 0.000 0.882 131 N CB 1.317 39.853 38.487 0.081 0.000 1.134 131 N HN -0.038 nan 8.380 nan 0.000 0.489 132 L N -0.223 121.077 121.223 0.128 0.000 2.526 132 L HA 0.291 4.633 4.340 0.002 0.000 0.210 132 L C 1.562 178.486 176.870 0.090 0.000 1.048 132 L CA 0.220 55.141 54.840 0.136 0.000 0.852 132 L CB 0.033 42.142 42.059 0.083 0.000 1.128 132 L HN 0.069 nan 8.230 nan 0.000 0.482 133 L N 0.965 122.194 121.223 0.010 0.000 2.131 133 L HA -0.158 4.183 4.340 0.002 0.000 0.210 133 L C 2.592 179.396 176.870 -0.110 0.000 1.092 133 L CA 1.078 55.897 54.840 -0.036 0.000 0.759 133 L CB -0.216 41.817 42.059 -0.044 0.000 0.903 133 L HN 0.436 nan 8.230 nan 0.000 0.435 134 M N -2.498 116.946 119.600 -0.261 0.000 2.618 134 M HA -0.074 4.408 4.480 0.002 0.000 0.240 134 M C 0.698 176.625 176.300 -0.621 0.000 1.123 134 M CA 1.463 56.482 55.300 -0.469 0.000 1.060 134 M CB -0.591 31.644 32.600 -0.608 0.000 1.535 134 M HN 0.147 nan 8.290 nan 0.000 0.507 135 Y N 0.463 120.763 120.300 -0.000 0.000 2.500 135 Y HA 0.392 4.943 4.550 0.001 0.000 0.246 135 Y C 0.565 176.463 175.900 -0.003 0.000 1.146 135 Y CA -0.662 57.436 58.100 -0.002 0.000 1.230 135 Y CB 0.481 38.939 38.460 -0.004 0.000 1.214 135 Y HN 0.098 nan 8.280 nan 0.000 0.526 136 S N 0.962 116.710 115.700 0.079 0.000 2.562 136 S HA 0.211 4.683 4.470 0.002 0.000 0.275 136 S C -0.071 174.550 174.600 0.034 0.000 1.281 136 S CA -0.675 57.558 58.200 0.056 0.000 1.045 136 S CB 1.323 64.549 63.200 0.044 0.000 0.962 136 S HN 0.211 nan 8.310 nan 0.000 0.503 137 E N 1.466 121.684 120.200 0.030 0.000 2.349 137 E HA 0.406 4.757 4.350 0.002 0.000 0.262 137 E C 1.576 178.190 176.600 0.024 0.000 1.088 137 E CA 0.446 56.859 56.400 0.022 0.000 0.899 137 E CB 0.386 30.095 29.700 0.015 0.000 1.044 137 E HN 0.677 nan 8.360 nan 0.000 0.420 138 E N 1.726 121.940 120.200 0.023 0.000 2.136 138 E HA -0.277 4.075 4.350 0.002 0.000 0.208 138 E C 1.789 178.416 176.600 0.046 0.000 1.035 138 E CA 2.235 58.653 56.400 0.030 0.000 0.838 138 E CB -1.436 28.280 29.700 0.026 0.000 0.748 138 E HN 0.680 nan 8.360 nan 0.000 0.459 139 G N -0.256 108.572 108.800 0.045 0.000 2.394 139 G HA2 0.135 4.096 3.960 0.002 0.000 0.215 139 G HA3 0.135 4.096 3.960 0.002 0.000 0.215 139 G C 2.059 177.011 174.900 0.088 0.000 1.165 139 G CA 1.739 46.878 45.100 0.065 0.000 0.784 139 G HN 1.024 nan 8.290 nan 0.000 0.535 140 A N 0.739 123.588 122.820 0.048 0.000 1.940 140 A HA -0.021 4.301 4.320 0.002 0.000 0.219 140 A C 2.398 180.056 177.584 0.123 0.000 1.176 140 A CA 1.579 53.648 52.037 0.053 0.000 0.631 140 A CB -0.379 18.623 19.000 0.003 0.000 0.814 140 A HN 0.330 nan 8.150 nan 0.000 0.446 141 R N -0.781 119.769 120.500 0.083 0.000 2.073 141 R HA -0.104 4.237 4.340 0.002 0.000 0.234 141 R C 2.548 178.895 176.300 0.077 0.000 1.134 141 R CA 1.288 57.428 56.100 0.065 0.000 0.952 141 R CB -0.478 29.843 30.300 0.035 0.000 0.850 141 R HN 0.519 nan 8.270 nan 0.000 0.433 142 A N 0.681 123.560 122.820 0.097 0.000 1.902 142 A HA -0.211 4.111 4.320 0.002 0.000 0.217 142 A C 1.967 179.626 177.584 0.124 0.000 1.181 142 A CA 1.219 53.315 52.037 0.099 0.000 0.623 142 A CB -0.702 18.368 19.000 0.116 0.000 0.818 142 A HN 0.408 nan 8.150 nan 0.000 0.443 143 F N 0.430 120.401 119.950 0.036 0.000 2.095 143 F HA -0.277 4.253 4.527 0.004 0.000 0.298 143 F C 2.420 178.227 175.800 0.012 0.000 1.104 143 F CA 2.048 60.080 58.000 0.053 0.000 1.232 143 F CB -0.526 38.501 39.000 0.046 0.000 0.987 143 F HN 0.297 nan 8.300 nan 0.000 0.475 144 C N 0.334 119.742 119.300 0.180 0.000 2.457 144 C HA -0.061 4.400 4.460 0.002 0.000 0.278 144 C C 2.734 177.617 174.990 -0.177 0.000 1.309 144 C CA 0.827 59.859 59.018 0.023 0.000 1.735 144 C CB -1.239 26.547 27.740 0.076 0.000 1.992 144 C HN 0.526 nan 8.230 nan 0.000 0.493 145 I N 0.993 121.469 120.570 -0.156 0.000 2.353 145 I HA -0.170 4.001 4.170 0.002 0.000 0.248 145 I C 2.605 178.547 176.117 -0.291 0.000 1.119 145 I CA 1.330 62.468 61.300 -0.270 0.000 1.417 145 I CB -0.473 37.459 38.000 -0.113 0.000 1.078 145 I HN 0.328 nan 8.210 nan 0.000 0.421 146 K N 1.157 121.451 120.400 -0.176 0.000 2.020 146 K HA -0.266 4.056 4.320 0.002 0.000 0.212 146 K C 2.258 178.698 176.600 -0.266 0.000 1.050 146 K CA 1.804 58.008 56.287 -0.139 0.000 0.929 146 K CB -0.270 32.169 32.500 -0.103 0.000 0.714 146 K HN 0.119 nan 8.250 nan 0.000 0.443 147 L N 2.049 123.054 121.223 -0.362 0.000 2.012 147 L HA -0.187 4.154 4.340 0.002 0.000 0.210 147 L C 2.015 178.669 176.870 -0.361 0.000 1.073 147 L CA 1.865 56.491 54.840 -0.357 0.000 0.748 147 L CB -0.473 41.380 42.059 -0.343 0.000 0.891 147 L HN 0.161 nan 8.230 nan 0.000 0.431 148 K N -0.805 119.318 120.400 -0.461 0.000 2.103 148 K HA -0.140 4.181 4.320 0.002 0.000 0.207 148 K C 1.985 178.292 176.600 -0.488 0.000 1.048 148 K CA 1.228 57.153 56.287 -0.603 0.000 0.930 148 K CB -0.690 31.097 32.500 -1.189 0.000 0.716 148 K HN 0.582 nan 8.250 nan 0.000 0.444 149 G N 1.802 110.291 108.800 -0.519 0.000 2.421 149 G HA2 -0.264 3.697 3.960 0.002 0.000 0.216 149 G HA3 -0.264 3.697 3.960 0.002 0.000 0.216 149 G C 1.021 175.544 174.900 -0.628 0.000 1.171 149 G CA 1.002 45.686 45.100 -0.693 0.000 0.775 149 G HN 0.186 nan 8.290 nan 0.000 0.543 150 D N 0.617 120.737 120.400 -0.466 0.000 2.116 150 D HA -0.101 4.540 4.640 0.002 0.000 0.193 150 D C 2.647 178.394 176.300 -0.921 0.000 0.998 150 D CA 0.630 54.309 54.000 -0.535 0.000 0.836 150 D CB -0.370 40.154 40.800 -0.460 0.000 0.951 150 D HN 0.273 nan 8.370 nan 0.000 0.449 151 L N -0.096 120.783 121.223 -0.572 0.000 2.093 151 L HA -0.118 4.223 4.340 0.002 0.000 0.208 151 L C 2.465 179.231 176.870 -0.174 0.000 1.085 151 L CA 0.672 55.314 54.840 -0.330 0.000 0.755 151 L CB -0.378 41.592 42.059 -0.148 0.000 0.904 151 L HN 0.086 nan 8.230 nan 0.000 0.435 152 M N -0.461 119.045 119.600 -0.157 0.000 2.117 152 M HA -0.194 4.287 4.480 0.002 0.000 0.262 152 M C 2.329 178.599 176.300 -0.050 0.000 1.065 152 M CA 1.519 56.785 55.300 -0.058 0.000 1.114 152 M CB -1.082 31.512 32.600 -0.010 0.000 1.361 152 M HN 0.193 nan 8.290 nan 0.000 0.408 153 R N -0.406 120.030 120.500 -0.108 0.000 2.094 153 R HA -0.209 4.132 4.340 0.002 0.000 0.239 153 R C 2.212 178.584 176.300 0.119 0.000 1.137 153 R CA 2.038 58.135 56.100 -0.005 0.000 0.943 153 R CB -0.414 29.877 30.300 -0.015 0.000 0.850 153 R HN 0.434 nan 8.270 nan 0.000 0.433 154 Y N -0.106 120.221 120.300 0.045 0.000 2.224 154 Y HA -0.226 4.326 4.550 0.002 0.000 0.289 154 Y C 2.428 178.349 175.900 0.035 0.000 1.146 154 Y CA 0.844 58.968 58.100 0.041 0.000 1.182 154 Y CB -0.034 38.447 38.460 0.035 0.000 0.983 154 Y HN 0.105 nan 8.280 nan 0.000 0.524 155 K N 0.487 120.993 120.400 0.177 0.000 2.026 155 K HA -0.181 4.141 4.320 0.002 0.000 0.208 155 K C 2.452 179.102 176.600 0.082 0.000 1.048 155 K CA 1.153 57.503 56.287 0.104 0.000 0.929 155 K CB -0.381 32.158 32.500 0.064 0.000 0.713 155 K HN 0.243 nan 8.250 nan 0.000 0.439 156 A N 1.742 124.606 122.820 0.073 0.000 1.940 156 A HA -0.245 4.076 4.320 0.002 0.000 0.219 156 A C 1.859 179.484 177.584 0.067 0.000 1.176 156 A CA 1.702 53.774 52.037 0.058 0.000 0.631 156 A CB -0.488 18.542 19.000 0.049 0.000 0.814 156 A HN 0.348 nan 8.150 nan 0.000 0.446 157 E N -0.663 119.595 120.200 0.096 0.000 2.160 157 E HA -0.170 4.181 4.350 0.002 0.000 0.195 157 E C 1.686 178.323 176.600 0.062 0.000 0.991 157 E CA 1.340 57.792 56.400 0.085 0.000 0.810 157 E CB -0.216 29.550 29.700 0.110 0.000 0.742 157 E HN 0.755 nan 8.360 nan 0.000 0.466 158 I N 0.205 120.813 120.570 0.064 0.000 2.810 158 I HA -0.018 4.153 4.170 0.002 0.000 0.262 158 I C 0.963 177.104 176.117 0.040 0.000 1.131 158 I CA 0.034 61.365 61.300 0.052 0.000 1.453 158 I CB 0.334 38.370 38.000 0.060 0.000 1.161 158 I HN -0.048 nan 8.210 nan 0.000 0.444 159 L N 1.169 122.415 121.223 0.039 0.000 2.456 159 L HA 0.289 4.631 4.340 0.002 0.000 0.257 159 L C -0.046 176.836 176.870 0.021 0.000 1.162 159 L CA -0.312 54.545 54.840 0.028 0.000 0.808 159 L CB 0.528 42.603 42.059 0.027 0.000 1.136 159 L HN -0.010 nan 8.230 nan 0.000 0.466 160 K N 0.526 120.935 120.400 0.014 0.000 2.395 160 K HA 0.457 4.778 4.320 0.002 0.000 0.245 160 K C -0.631 175.972 176.600 0.004 0.000 1.017 160 K CA -0.755 55.538 56.287 0.009 0.000 0.852 160 K CB 1.340 33.844 32.500 0.007 0.000 1.311 160 K HN 0.652 nan 8.250 nan 0.000 0.452 161 D N 0.368 120.768 120.400 0.001 0.000 3.497 161 D HA -0.239 4.403 4.640 0.002 0.000 0.178 161 D C 1.022 177.319 176.300 -0.005 0.000 1.185 161 D CA 1.088 55.086 54.000 -0.003 0.000 1.091 161 D CB -0.405 40.394 40.800 -0.002 0.000 0.574 161 D HN 0.633 nan 8.370 nan 0.000 0.650 162 E N 1.242 121.438 120.200 -0.006 0.000 2.107 162 E HA -0.078 4.273 4.350 0.002 0.000 0.191 162 E C 1.998 178.593 176.600 -0.009 0.000 0.982 162 E CA 1.809 58.203 56.400 -0.009 0.000 0.809 162 E CB -0.113 29.581 29.700 -0.010 0.000 0.756 162 E HN 0.422 nan 8.360 nan 0.000 0.459 163 E N 0.310 120.508 120.200 -0.004 0.000 2.070 163 E HA -0.263 4.088 4.350 0.002 0.000 0.197 163 E C 2.002 178.602 176.600 -0.000 0.000 1.004 163 E CA 1.299 57.698 56.400 -0.002 0.000 0.805 163 E CB -0.130 29.572 29.700 0.004 0.000 0.744 163 E HN 0.128 nan 8.360 nan 0.000 0.451 164 K N 0.717 121.119 120.400 0.003 0.000 2.009 164 K HA -0.197 4.125 4.320 0.002 0.000 0.210 164 K C 1.876 178.475 176.600 -0.001 0.000 1.049 164 K CA 1.548 57.839 56.287 0.006 0.000 0.929 164 K CB 0.002 32.507 32.500 0.009 0.000 0.714 164 K HN 0.024 nan 8.250 nan 0.000 0.440 165 N N 1.147 119.841 118.700 -0.009 0.000 2.104 165 N HA -0.179 4.562 4.740 0.002 0.000 0.190 165 N C 1.837 177.331 175.510 -0.027 0.000 1.024 165 N CA 1.407 54.446 53.050 -0.017 0.000 0.853 165 N CB -0.310 38.165 38.487 -0.019 0.000 1.008 165 N HN 0.387 nan 8.380 nan 0.000 0.424 166 Q N 0.058 119.842 119.800 -0.027 0.000 2.096 166 Q HA -0.081 4.261 4.340 0.002 0.000 0.204 166 Q C 2.292 178.263 176.000 -0.048 0.000 0.982 166 Q CA 1.320 57.099 55.803 -0.039 0.000 0.850 166 Q CB -0.255 28.464 28.738 -0.030 0.000 0.901 166 Q HN 0.415 nan 8.270 nan 0.000 0.422 167 C N 0.260 119.542 119.300 -0.029 0.000 2.446 167 C HA -0.098 4.364 4.460 0.002 0.000 0.277 167 C C 2.532 177.500 174.990 -0.037 0.000 1.275 167 C CA 0.381 59.384 59.018 -0.025 0.000 1.727 167 C CB -0.787 26.953 27.740 0.001 0.000 2.010 167 C HN 0.466 nan 8.230 nan 0.000 0.486 168 I N 0.732 121.287 120.570 -0.024 0.000 2.252 168 I HA -0.197 3.974 4.170 0.002 0.000 0.245 168 I C 2.514 178.604 176.117 -0.044 0.000 1.102 168 I CA 1.469 62.760 61.300 -0.015 0.000 1.385 168 I CB -0.442 37.558 38.000 -0.000 0.000 1.064 168 I HN 0.360 nan 8.210 nan 0.000 0.414 169 K N 0.578 120.939 120.400 -0.065 0.000 2.032 169 K HA -0.248 4.074 4.320 0.002 0.000 0.209 169 K C 2.161 178.653 176.600 -0.181 0.000 1.048 169 K CA 1.618 57.846 56.287 -0.098 0.000 0.927 169 K CB -0.245 32.201 32.500 -0.091 0.000 0.712 169 K HN 0.417 nan 8.250 nan 0.000 0.441 170 Q N 0.141 119.810 119.800 -0.219 0.000 2.084 170 Q HA -0.133 4.209 4.340 0.002 0.000 0.202 170 Q C 2.236 177.977 176.000 -0.431 0.000 0.978 170 Q CA 1.344 56.903 55.803 -0.408 0.000 0.844 170 Q CB -0.232 28.320 28.738 -0.311 0.000 0.898 170 Q HN 0.352 nan 8.270 nan 0.000 0.426 171 A N 0.631 123.321 122.820 -0.216 0.000 1.883 171 A HA -0.182 4.140 4.320 0.002 0.000 0.217 171 A C 2.380 179.785 177.584 -0.299 0.000 1.186 171 A CA 1.633 53.517 52.037 -0.256 0.000 0.624 171 A CB -0.879 18.051 19.000 -0.117 0.000 0.822 171 A HN 0.219 nan 8.150 nan 0.000 0.444 172 V N 0.092 119.922 119.914 -0.141 0.000 2.287 172 V HA -0.301 3.820 4.120 0.002 0.000 0.248 172 V C 2.417 178.375 176.094 -0.227 0.000 1.053 172 V CA 2.408 64.651 62.300 -0.094 0.000 1.027 172 V CB -0.957 30.874 31.823 0.013 0.000 0.646 172 V HN 0.666 nan 8.190 nan 0.000 0.447 173 E N -0.542 119.482 120.200 -0.292 0.000 2.110 173 E HA -0.196 4.155 4.350 0.002 0.000 0.193 173 E C 2.099 178.518 176.600 -0.301 0.000 0.988 173 E CA 1.543 57.750 56.400 -0.323 0.000 0.804 173 E CB -0.246 29.193 29.700 -0.436 0.000 0.745 173 E HN 0.656 nan 8.360 nan 0.000 0.458 174 F N -0.494 119.296 119.950 -0.267 0.000 2.128 174 F HA -0.175 4.353 4.527 0.003 0.000 0.295 174 F C 2.114 177.738 175.800 -0.293 0.000 1.100 174 F CA 0.448 58.270 58.000 -0.297 0.000 1.260 174 F CB -0.226 38.534 39.000 -0.399 0.000 1.009 174 F HN 0.006 nan 8.300 nan 0.000 0.476 175 Y N 0.989 121.177 120.300 -0.186 0.000 2.097 175 Y HA -0.235 4.316 4.550 0.002 0.000 0.282 175 Y C 2.426 178.094 175.900 -0.387 0.000 1.152 175 Y CA 0.925 58.771 58.100 -0.424 0.000 1.136 175 Y CB -1.100 36.791 38.460 -0.948 0.000 0.975 175 Y HN 0.046 nan 8.280 nan 0.000 0.498 176 E N -0.031 120.020 120.200 -0.249 0.000 2.049 176 E HA -0.273 4.079 4.350 0.002 0.000 0.198 176 E C 1.934 178.535 176.600 0.003 0.000 1.007 176 E CA 1.729 58.087 56.400 -0.070 0.000 0.809 176 E CB -0.557 29.119 29.700 -0.040 0.000 0.749 176 E HN 0.466 nan 8.360 nan 0.000 0.450 177 D N 0.280 120.679 120.400 -0.003 0.000 2.123 177 D HA -0.112 4.529 4.640 0.002 0.000 0.196 177 D C 1.856 178.186 176.300 0.050 0.000 0.992 177 D CA 1.704 55.723 54.000 0.032 0.000 0.833 177 D CB -0.142 40.691 40.800 0.055 0.000 0.954 177 D HN 0.141 nan 8.370 nan 0.000 0.455 178 A N 0.027 122.881 122.820 0.057 0.000 1.933 178 A HA -0.099 4.222 4.320 0.002 0.000 0.218 178 A C 2.490 180.129 177.584 0.092 0.000 1.175 178 A CA 1.112 53.190 52.037 0.069 0.000 0.628 178 A CB -0.777 18.263 19.000 0.068 0.000 0.814 178 A HN 0.365 nan 8.150 nan 0.000 0.444 179 L N -0.348 120.934 121.223 0.099 0.000 2.027 179 L HA -0.276 4.065 4.340 0.002 0.000 0.206 179 L C 3.051 179.995 176.870 0.123 0.000 1.074 179 L CA 1.835 56.769 54.840 0.157 0.000 0.745 179 L CB -0.686 41.487 42.059 0.190 0.000 0.898 179 L HN 0.695 nan 8.230 nan 0.000 0.433 180 Q N -0.248 119.594 119.800 0.070 0.000 2.119 180 Q HA -0.197 4.144 4.340 0.002 0.000 0.201 180 Q C 2.169 178.165 176.000 -0.007 0.000 0.972 180 Q CA 1.096 56.907 55.803 0.014 0.000 0.847 180 Q CB -0.339 28.411 28.738 0.020 0.000 0.903 180 Q HN 0.372 nan 8.270 nan 0.000 0.433 181 R N 1.075 121.588 120.500 0.022 0.000 2.083 181 R HA -0.145 4.196 4.340 0.002 0.000 0.237 181 R C 2.190 178.501 176.300 0.018 0.000 1.137 181 R CA 1.950 58.063 56.100 0.022 0.000 0.951 181 R CB -0.186 30.138 30.300 0.039 0.000 0.851 181 R HN 0.437 nan 8.270 nan 0.000 0.434 182 E N 0.062 120.294 120.200 0.053 0.000 2.118 182 E HA -0.186 4.165 4.350 0.002 0.000 0.195 182 E C 2.040 178.605 176.600 -0.058 0.000 0.992 182 E CA 1.117 57.563 56.400 0.076 0.000 0.804 182 E CB 0.017 29.860 29.700 0.237 0.000 0.741 182 E HN 0.272 nan 8.360 nan 0.000 0.458 183 R N 0.236 120.604 120.500 -0.220 0.000 2.189 183 R HA -0.039 4.303 4.340 0.002 0.000 0.218 183 R C 2.485 178.645 176.300 -0.233 0.000 1.074 183 R CA 1.296 57.065 56.100 -0.551 0.000 0.991 183 R CB -0.049 29.767 30.300 -0.806 0.000 0.883 183 R HN 0.177 nan 8.270 nan 0.000 0.457 184 S N -0.176 115.460 115.700 -0.107 0.000 2.425 184 S HA -0.090 4.381 4.470 0.002 0.000 0.225 184 S C 2.048 176.643 174.600 -0.007 0.000 1.024 184 S CA 0.752 58.927 58.200 -0.041 0.000 0.951 184 S CB -0.466 62.720 63.200 -0.024 0.000 0.796 184 S HN 0.383 nan 8.310 nan 0.000 0.498 185 F N 0.312 120.263 119.950 0.002 0.000 2.453 185 F HA 0.537 5.065 4.527 0.002 0.000 0.284 185 F C 0.794 176.615 175.800 0.034 0.000 1.065 185 F CA -1.243 56.770 58.000 0.021 0.000 1.411 185 F CB -1.338 37.677 39.000 0.026 0.000 1.131 185 F HN 0.103 nan 8.300 nan 0.000 0.582 186 L N 2.199 123.449 121.223 0.045 0.000 2.453 186 L HA 0.223 4.565 4.340 0.002 0.000 0.272 186 L C 0.462 177.372 176.870 0.068 0.000 1.182 186 L CA 0.149 55.027 54.840 0.063 0.000 0.858 186 L CB 0.410 42.522 42.059 0.089 0.000 1.120 186 L HN 0.372 nan 8.230 nan 0.000 0.474 187 E N 4.518 124.746 120.200 0.045 0.000 2.316 187 E HA -0.003 4.348 4.350 0.002 0.000 0.275 187 E C -0.331 176.274 176.600 0.009 0.000 1.029 187 E CA -0.623 55.794 56.400 0.030 0.000 0.871 187 E CB 0.508 30.221 29.700 0.022 0.000 1.022 187 E HN 0.279 nan 8.360 nan 0.000 0.418 188 K N 3.533 123.919 120.400 -0.023 0.000 4.040 188 K HA -0.246 4.076 4.320 0.002 0.000 0.279 188 K C 0.414 176.919 176.600 -0.157 0.000 0.890 188 K CA 0.933 57.155 56.287 -0.108 0.000 0.782 188 K CB -1.463 30.994 32.500 -0.072 0.000 1.613 188 K HN 0.614 nan 8.250 nan 0.000 0.440 189 Y N -0.212 119.978 120.300 -0.184 0.000 2.165 189 Y HA -0.102 4.449 4.550 0.001 0.000 0.286 189 Y C -0.928 174.720 175.900 -0.421 0.000 1.155 189 Y CA 0.956 58.856 58.100 -0.332 0.000 1.164 189 Y CB -1.597 36.571 38.460 -0.487 0.000 0.978 189 Y HN 0.206 nan 8.280 nan 0.000 0.513 190 P HA -0.157 nan 4.420 nan 0.000 0.218 190 P C 1.296 178.504 177.300 -0.153 0.000 1.146 190 P CA 2.543 65.392 63.100 -0.418 0.000 0.813 190 P CB -0.168 31.258 31.700 -0.455 0.000 0.778 191 S N -3.651 111.894 115.700 -0.258 0.000 2.559 191 S HA 0.068 4.540 4.470 0.002 0.000 0.226 191 S C 0.656 175.100 174.600 -0.260 0.000 1.000 191 S CA -0.465 57.474 58.200 -0.434 0.000 0.948 191 S CB -0.528 62.119 63.200 -0.921 0.000 0.870 191 S HN 0.007 nan 8.310 nan 0.000 0.497 192 D N 2.933 123.297 120.400 -0.060 0.000 2.390 192 D HA 0.184 4.825 4.640 0.002 0.000 0.249 192 D C -1.729 174.650 176.300 0.132 0.000 1.144 192 D CA -1.612 52.414 54.000 0.044 0.000 0.880 192 D CB 1.680 42.540 40.800 0.100 0.000 1.182 192 D HN -0.003 nan 8.370 nan 0.000 0.451 193 P HA -0.146 nan 4.420 nan 0.000 0.215 193 P C 1.509 179.004 177.300 0.325 0.000 1.153 193 P CA 0.531 63.769 63.100 0.228 0.000 0.853 193 P CB 0.160 32.016 31.700 0.260 0.000 0.788 194 L N -2.045 119.372 121.223 0.324 0.000 2.141 194 L HA -0.108 4.234 4.340 0.002 0.000 0.209 194 L C 2.337 179.358 176.870 0.252 0.000 1.094 194 L CA 1.595 56.653 54.840 0.362 0.000 0.763 194 L CB -1.259 40.986 42.059 0.310 0.000 0.908 194 L HN -0.106 nan 8.230 nan 0.000 0.437 195 Y N -0.662 119.713 120.300 0.125 0.000 2.243 195 Y HA -0.113 4.439 4.550 0.003 0.000 0.293 195 Y C 2.153 178.091 175.900 0.064 0.000 1.124 195 Y CA 1.662 59.823 58.100 0.103 0.000 1.159 195 Y CB -0.115 38.429 38.460 0.140 0.000 1.008 195 Y HN 0.124 nan 8.280 nan 0.000 0.527 196 L N -0.296 120.972 121.223 0.075 0.000 2.083 196 L HA -0.202 4.140 4.340 0.002 0.000 0.209 196 L C 2.688 179.469 176.870 -0.148 0.000 1.083 196 L CA 1.129 55.938 54.840 -0.053 0.000 0.752 196 L CB -0.851 41.222 42.059 0.023 0.000 0.899 196 L HN 0.359 nan 8.230 nan 0.000 0.433 197 A N -0.571 122.149 122.820 -0.165 0.000 1.969 197 A HA -0.153 4.168 4.320 0.002 0.000 0.218 197 A C 2.317 179.740 177.584 -0.268 0.000 1.169 197 A CA 2.093 53.921 52.037 -0.348 0.000 0.635 197 A CB -0.634 17.957 19.000 -0.681 0.000 0.810 197 A HN 0.384 nan 8.150 nan 0.000 0.445 198 T N 0.340 114.780 114.554 -0.190 0.000 2.809 198 T HA -0.024 4.327 4.350 0.002 0.000 0.260 198 T C 1.808 176.395 174.700 -0.187 0.000 1.039 198 T CA 1.066 63.071 62.100 -0.157 0.000 1.141 198 T CB -0.243 68.585 68.868 -0.066 0.000 0.869 198 T HN 0.257 nan 8.240 nan 0.000 0.437 199 I N 1.548 121.984 120.570 -0.224 0.000 2.113 199 I HA -0.153 4.018 4.170 0.002 0.000 0.242 199 I C 2.380 178.506 176.117 0.015 0.000 1.064 199 I CA 1.301 62.562 61.300 -0.065 0.000 1.320 199 I CB -1.351 36.477 38.000 -0.287 0.000 1.028 199 I HN 0.224 nan 8.210 nan 0.000 0.406 200 L N 1.436 122.603 121.223 -0.094 0.000 2.017 200 L HA -0.193 4.148 4.340 0.002 0.000 0.208 200 L C 2.063 178.886 176.870 -0.079 0.000 1.073 200 L CA 1.972 56.770 54.840 -0.070 0.000 0.745 200 L CB -0.928 41.058 42.059 -0.121 0.000 0.894 200 L HN 0.191 nan 8.230 nan 0.000 0.432 201 N N -1.456 117.125 118.700 -0.198 0.000 2.244 201 N HA -0.211 4.530 4.740 0.002 0.000 0.183 201 N C 1.762 176.991 175.510 -0.468 0.000 1.016 201 N CA 1.163 54.058 53.050 -0.259 0.000 0.866 201 N CB -0.572 37.774 38.487 -0.234 0.000 0.980 201 N HN 0.424 nan 8.380 nan 0.000 0.430 202 Y N 2.093 121.882 120.300 -0.853 0.000 2.181 202 Y HA -0.167 4.384 4.550 0.002 0.000 0.288 202 Y C 2.507 178.245 175.900 -0.270 0.000 1.146 202 Y CA 1.600 59.262 58.100 -0.730 0.000 1.164 202 Y CB -1.046 37.103 38.460 -0.518 0.000 0.982 202 Y HN 0.218 nan 8.280 nan 0.000 0.515 203 T N -1.695 112.869 114.554 0.017 0.000 2.881 203 T HA -0.138 4.213 4.350 0.002 0.000 0.270 203 T C 1.939 176.755 174.700 0.193 0.000 1.068 203 T CA 1.388 63.566 62.100 0.130 0.000 1.131 203 T CB -0.532 68.561 68.868 0.375 0.000 0.871 203 T HN 0.171 nan 8.240 nan 0.000 0.479 204 I N 0.852 121.523 120.570 0.168 0.000 2.286 204 I HA 0.070 4.241 4.170 0.002 0.000 0.245 204 I C 2.410 178.612 176.117 0.142 0.000 1.104 204 I CA 0.578 61.995 61.300 0.195 0.000 1.397 204 I CB -1.429 36.666 38.000 0.158 0.000 1.072 204 I HN 0.280 nan 8.210 nan 0.000 0.417 205 L N 1.330 122.624 121.223 0.119 0.000 1.990 205 L HA -0.232 4.109 4.340 0.002 0.000 0.213 205 L C 2.533 179.431 176.870 0.047 0.000 1.072 205 L CA 2.022 56.948 54.840 0.143 0.000 0.755 205 L CB -0.583 41.654 42.059 0.296 0.000 0.889 205 L HN 0.101 nan 8.230 nan 0.000 0.432 206 K N -1.946 118.421 120.400 -0.056 0.000 2.103 206 K HA -0.244 4.077 4.320 0.002 0.000 0.207 206 K C 2.115 178.609 176.600 -0.178 0.000 1.048 206 K CA 2.019 58.197 56.287 -0.183 0.000 0.930 206 K CB -0.425 31.861 32.500 -0.357 0.000 0.716 206 K HN 0.393 nan 8.250 nan 0.000 0.444 207 Y N 1.291 121.432 120.300 -0.264 0.000 2.153 207 Y HA -0.228 4.323 4.550 0.002 0.000 0.289 207 Y C 2.160 177.902 175.900 -0.263 0.000 1.127 207 Y CA 1.862 59.716 58.100 -0.410 0.000 1.131 207 Y CB 0.078 38.121 38.460 -0.695 0.000 0.995 207 Y HN 0.072 nan 8.280 nan 0.000 0.505 208 D N -0.768 119.675 120.400 0.071 0.000 2.628 208 D HA -0.065 4.576 4.640 0.002 0.000 0.258 208 D C 2.017 178.314 176.300 -0.005 0.000 1.165 208 D CA 1.278 55.322 54.000 0.073 0.000 0.991 208 D CB -0.528 40.367 40.800 0.159 0.000 1.104 208 D HN 0.313 nan 8.370 nan 0.000 0.438 209 L N 0.215 121.454 121.223 0.027 0.000 2.141 209 L HA -0.000 4.341 4.340 0.002 0.000 0.209 209 L C 2.386 179.246 176.870 -0.018 0.000 1.094 209 L CA 0.608 55.459 54.840 0.017 0.000 0.763 209 L CB -0.136 41.954 42.059 0.051 0.000 0.908 209 L HN 0.131 nan 8.230 nan 0.000 0.437 210 L N -0.696 120.504 121.223 -0.039 0.000 2.509 210 L HA 0.143 4.484 4.340 0.002 0.000 0.222 210 L C 1.324 178.125 176.870 -0.116 0.000 1.123 210 L CA 0.430 55.229 54.840 -0.068 0.000 0.856 210 L CB -0.381 41.635 42.059 -0.072 0.000 0.985 210 L HN 0.428 nan 8.230 nan 0.000 0.456 211 G N 1.282 109.989 108.800 -0.156 0.000 2.246 211 G HA2 -0.325 3.637 3.960 0.002 0.000 0.273 211 G HA3 -0.325 3.637 3.960 0.002 0.000 0.273 211 G C 0.027 174.770 174.900 -0.261 0.000 1.055 211 G CA 0.389 45.364 45.100 -0.208 0.000 0.851 211 G HN 0.390 nan 8.290 nan 0.000 0.500 212 N N -0.049 118.458 118.700 -0.321 0.000 2.841 212 N HA 0.446 5.187 4.740 0.002 0.000 0.257 212 N C -1.012 174.229 175.510 -0.448 0.000 1.396 212 N CA -2.104 50.759 53.050 -0.312 0.000 0.823 212 N CB 1.370 39.726 38.487 -0.219 0.000 1.162 212 N HN 0.048 nan 8.380 nan 0.000 0.503 213 P HA -0.147 nan 4.420 nan 0.000 0.215 213 P C 1.137 178.235 177.300 -0.336 0.000 1.157 213 P CA 1.070 63.636 63.100 -0.889 0.000 0.868 213 P CB 0.534 31.697 31.700 -0.896 0.000 0.788 214 E N -0.437 119.640 120.200 -0.206 0.000 2.038 214 E HA -0.168 4.184 4.350 0.002 0.000 0.195 214 E C 2.215 178.797 176.600 -0.030 0.000 1.000 214 E CA 1.657 58.016 56.400 -0.069 0.000 0.803 214 E CB -1.051 28.612 29.700 -0.061 0.000 0.750 214 E HN 0.134 nan 8.360 nan 0.000 0.448 215 G N 0.346 109.100 108.800 -0.076 0.000 2.422 215 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 215 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 215 G C 1.627 176.521 174.900 -0.010 0.000 1.146 215 G CA 0.912 45.984 45.100 -0.047 0.000 0.769 215 G HN 0.432 nan 8.290 nan 0.000 0.547 216 A N 0.449 123.225 122.820 -0.073 0.000 1.902 216 A HA 0.030 4.352 4.320 0.002 0.000 0.217 216 A C 2.356 180.122 177.584 0.303 0.000 1.181 216 A CA 1.837 53.884 52.037 0.016 0.000 0.623 216 A CB -0.396 18.500 19.000 -0.173 0.000 0.818 216 A HN 0.381 nan 8.150 nan 0.000 0.443 217 M N -0.652 119.125 119.600 0.294 0.000 2.086 217 M HA -0.187 4.295 4.480 0.002 0.000 0.261 217 M C 2.094 178.553 176.300 0.266 0.000 1.067 217 M CA 1.877 57.436 55.300 0.431 0.000 1.116 217 M CB -0.202 32.616 32.600 0.363 0.000 1.348 217 M HN 0.364 nan 8.290 nan 0.000 0.407 218 K N -0.726 119.784 120.400 0.184 0.000 2.057 218 K HA -0.187 4.135 4.320 0.002 0.000 0.207 218 K C 1.802 178.497 176.600 0.158 0.000 1.049 218 K CA 1.547 57.918 56.287 0.140 0.000 0.931 218 K CB -0.410 32.154 32.500 0.106 0.000 0.714 218 K HN 0.244 nan 8.250 nan 0.000 0.440 219 F N 1.655 121.624 119.950 0.032 0.000 2.126 219 F HA -0.249 4.280 4.527 0.003 0.000 0.299 219 F C 2.235 178.058 175.800 0.039 0.000 1.096 219 F CA 1.505 59.510 58.000 0.008 0.000 1.255 219 F CB -0.303 38.653 39.000 -0.073 0.000 0.997 219 F HN -0.004 nan 8.300 nan 0.000 0.479 220 A N -0.060 122.874 122.820 0.191 0.000 1.897 220 A HA -0.162 4.160 4.320 0.002 0.000 0.215 220 A C 2.108 179.699 177.584 0.012 0.000 1.181 220 A CA 1.682 53.775 52.037 0.093 0.000 0.620 220 A CB -0.817 18.286 19.000 0.171 0.000 0.821 220 A HN 0.427 nan 8.150 nan 0.000 0.443 221 N N -0.236 118.492 118.700 0.047 0.000 2.188 221 N HA -0.094 4.648 4.740 0.002 0.000 0.184 221 N C 1.833 177.341 175.510 -0.003 0.000 1.018 221 N CA 0.958 54.023 53.050 0.025 0.000 0.858 221 N CB -0.408 38.109 38.487 0.050 0.000 0.989 221 N HN 0.459 nan 8.380 nan 0.000 0.426 222 R N 0.566 121.050 120.500 -0.026 0.000 2.091 222 R HA -0.031 4.311 4.340 0.002 0.000 0.238 222 R C 2.062 178.320 176.300 -0.069 0.000 1.136 222 R CA 1.323 57.392 56.100 -0.050 0.000 0.959 222 R CB -0.241 30.008 30.300 -0.085 0.000 0.856 222 R HN 0.189 nan 8.270 nan 0.000 0.437 223 A N 1.097 123.841 122.820 -0.125 0.000 1.873 223 A HA -0.120 4.202 4.320 0.002 0.000 0.215 223 A C 2.135 179.711 177.584 -0.014 0.000 1.186 223 A CA 1.070 53.057 52.037 -0.083 0.000 0.616 223 A CB -0.435 18.465 19.000 -0.167 0.000 0.823 223 A HN 0.167 nan 8.150 nan 0.000 0.442 224 I N -0.361 120.200 120.570 -0.016 0.000 2.127 224 I HA -0.359 3.812 4.170 0.002 0.000 0.241 224 I C 2.804 178.937 176.117 0.026 0.000 1.075 224 I CA 1.828 63.134 61.300 0.010 0.000 1.334 224 I CB -0.484 37.518 38.000 0.004 0.000 1.040 224 I HN 0.430 nan 8.210 nan 0.000 0.405 225 Q N 0.360 120.169 119.800 0.015 0.000 2.167 225 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 225 Q C 2.400 178.411 176.000 0.019 0.000 0.970 225 Q CA 1.486 57.301 55.803 0.019 0.000 0.855 225 Q CB -0.232 28.514 28.738 0.013 0.000 0.911 225 Q HN 0.596 nan 8.270 nan 0.000 0.438 226 A N 0.769 123.594 122.820 0.008 0.000 2.014 226 A HA 0.012 4.333 4.320 0.002 0.000 0.218 226 A C 2.183 179.757 177.584 -0.018 0.000 1.163 226 A CA 1.253 53.283 52.037 -0.012 0.000 0.652 226 A CB -0.406 18.585 19.000 -0.014 0.000 0.808 226 A HN 0.369 nan 8.150 nan 0.000 0.449 227 A N -0.338 122.492 122.820 0.017 0.000 1.872 227 A HA -0.062 4.260 4.320 0.002 0.000 0.214 227 A C 1.922 179.623 177.584 0.194 0.000 1.187 227 A CA 1.448 53.506 52.037 0.035 0.000 0.614 227 A CB -0.341 18.671 19.000 0.020 0.000 0.826 227 A HN 0.362 nan 8.150 nan 0.000 0.442 228 E N 0.772 121.070 120.200 0.163 0.000 2.150 228 E HA -0.123 4.229 4.350 0.002 0.000 0.193 228 E C 1.173 177.829 176.600 0.092 0.000 0.985 228 E CA 0.754 57.245 56.400 0.151 0.000 0.814 228 E CB -0.437 29.312 29.700 0.082 0.000 0.752 228 E HN 0.518 nan 8.360 nan 0.000 0.466 229 N N 0.786 119.522 118.700 0.060 0.000 2.609 229 N HA -0.073 4.668 4.740 0.002 0.000 0.190 229 N C 0.351 175.880 175.510 0.032 0.000 1.157 229 N CA 0.487 53.554 53.050 0.028 0.000 0.918 229 N CB 0.013 38.503 38.487 0.005 0.000 0.978 229 N HN 0.001 nan 8.380 nan 0.000 0.448 230 S N -0.223 115.530 115.700 0.088 0.000 2.497 230 S HA 0.327 4.798 4.470 0.002 0.000 0.193 230 S C 0.329 175.046 174.600 0.196 0.000 1.360 230 S CA -0.791 57.474 58.200 0.107 0.000 1.204 230 S CB 0.151 63.384 63.200 0.055 0.000 1.171 230 S HN 0.013 nan 8.310 nan 0.000 0.502 231 R N 1.476 122.010 120.500 0.056 0.000 3.534 231 R HA 0.268 4.610 4.340 0.002 0.000 0.312 231 R C 0.600 176.883 176.300 -0.028 0.000 1.419 231 R CA -0.143 55.924 56.100 -0.055 0.000 1.262 231 R CB 0.302 30.504 30.300 -0.164 0.000 1.437 231 R HN 0.592 nan 8.270 nan 0.000 0.627 238 S N 0.815 116.655 115.700 0.233 0.000 2.576 238 S HA 0.105 4.577 4.470 0.002 0.000 0.272 238 S C 1.203 175.892 174.600 0.149 0.000 1.352 238 S CA 0.490 58.778 58.200 0.146 0.000 1.021 238 S CB 0.959 64.222 63.200 0.106 0.000 0.887 238 S HN 0.822 nan 8.310 nan 0.000 0.542 239 E N 2.072 122.341 120.200 0.115 0.000 2.085 239 E HA -0.225 4.126 4.350 0.002 0.000 0.194 239 E C 1.537 178.216 176.600 0.133 0.000 0.994 239 E CA 1.549 58.008 56.400 0.099 0.000 0.801 239 E CB -0.199 29.537 29.700 0.059 0.000 0.743 239 E HN 0.739 nan 8.360 nan 0.000 0.453 240 N N -0.094 118.721 118.700 0.192 0.000 2.043 240 N HA -0.177 4.565 4.740 0.002 0.000 0.193 240 N C 1.995 177.717 175.510 0.353 0.000 1.037 240 N CA 1.986 55.262 53.050 0.376 0.000 0.851 240 N CB -1.027 37.726 38.487 0.443 0.000 1.027 240 N HN 0.301 nan 8.380 nan 0.000 0.422 241 T N 0.762 115.445 114.554 0.215 0.000 2.788 241 T HA -0.103 4.248 4.350 0.002 0.000 0.268 241 T C 1.486 176.270 174.700 0.140 0.000 1.044 241 T CA 1.045 63.222 62.100 0.128 0.000 1.139 241 T CB -0.039 68.808 68.868 -0.035 0.000 0.867 241 T HN 0.069 nan 8.240 nan 0.000 0.454 242 E N 1.528 121.831 120.200 0.173 0.000 2.110 242 E HA -0.116 4.235 4.350 0.002 0.000 0.193 242 E C 2.264 178.940 176.600 0.126 0.000 0.988 242 E CA 1.456 57.955 56.400 0.166 0.000 0.804 242 E CB -0.226 29.566 29.700 0.153 0.000 0.745 242 E HN 0.855 nan 8.360 nan 0.000 0.458 243 K N 0.282 120.766 120.400 0.140 0.000 2.314 243 K HA 0.069 4.390 4.320 0.002 0.000 0.198 243 K C 2.210 178.933 176.600 0.204 0.000 1.045 243 K CA 0.314 56.673 56.287 0.121 0.000 0.988 243 K CB -0.111 32.396 32.500 0.011 0.000 0.783 243 K HN 0.044 nan 8.250 nan 0.000 0.484 244 L N 0.703 122.082 121.223 0.259 0.000 2.072 244 L HA -0.107 4.234 4.340 0.002 0.000 0.205 244 L C 2.208 179.116 176.870 0.064 0.000 1.079 244 L CA 0.371 55.306 54.840 0.158 0.000 0.752 244 L CB -0.399 41.711 42.059 0.086 0.000 0.906 244 L HN 0.076 nan 8.230 nan 0.000 0.436 245 L N 0.372 121.637 121.223 0.069 0.000 2.042 245 L HA -0.247 4.095 4.340 0.002 0.000 0.210 245 L C 2.556 179.439 176.870 0.021 0.000 1.076 245 L CA 1.721 56.588 54.840 0.045 0.000 0.749 245 L CB -0.928 41.181 42.059 0.084 0.000 0.893 245 L HN 0.246 nan 8.230 nan 0.000 0.432 246 K N -0.446 119.975 120.400 0.034 0.000 2.057 246 K HA -0.161 4.160 4.320 0.002 0.000 0.207 246 K C 2.141 178.723 176.600 -0.029 0.000 1.049 246 K CA 1.340 57.629 56.287 0.005 0.000 0.931 246 K CB -0.084 32.424 32.500 0.014 0.000 0.714 246 K HN 0.266 nan 8.250 nan 0.000 0.440 247 I N 1.069 121.630 120.570 -0.015 0.000 2.202 247 I HA -0.303 3.869 4.170 0.002 0.000 0.242 247 I C 2.225 178.260 176.117 -0.135 0.000 1.091 247 I CA 1.015 62.281 61.300 -0.056 0.000 1.368 247 I CB -0.230 37.766 38.000 -0.006 0.000 1.058 247 I HN 0.138 nan 8.210 nan 0.000 0.410 248 L N 0.247 121.403 121.223 -0.112 0.000 2.013 248 L HA -0.253 4.089 4.340 0.002 0.000 0.212 248 L C 2.782 179.535 176.870 -0.195 0.000 1.073 248 L CA 1.663 56.410 54.840 -0.156 0.000 0.753 248 L CB -0.545 41.464 42.059 -0.085 0.000 0.890 248 L HN 0.156 nan 8.230 nan 0.000 0.432 249 R N -0.515 119.909 120.500 -0.126 0.000 2.092 249 R HA -0.139 4.202 4.340 0.002 0.000 0.231 249 R C 1.907 178.110 176.300 -0.163 0.000 1.119 249 R CA 1.409 57.440 56.100 -0.116 0.000 0.970 249 R CB -0.325 29.939 30.300 -0.059 0.000 0.864 249 R HN 0.345 nan 8.270 nan 0.000 0.440 250 D N 0.229 120.527 120.400 -0.170 0.000 2.097 250 D HA -0.108 4.533 4.640 0.002 0.000 0.197 250 D C 1.544 177.657 176.300 -0.312 0.000 0.984 250 D CA 1.021 54.910 54.000 -0.184 0.000 0.826 250 D CB -0.314 40.406 40.800 -0.134 0.000 0.973 250 D HN 0.091 nan 8.370 nan 0.000 0.460 251 N N 0.189 118.602 118.700 -0.478 0.000 2.069 251 N HA -0.116 4.626 4.740 0.002 0.000 0.191 251 N C 2.015 176.787 175.510 -1.229 0.000 1.031 251 N CA 0.555 53.041 53.050 -0.939 0.000 0.852 251 N CB -0.608 37.163 38.487 -1.193 0.000 1.018 251 N HN 0.069 nan 8.380 nan 0.000 0.423 252 V N 1.082 120.514 119.914 -0.802 0.000 2.287 252 V HA -0.217 3.904 4.120 0.002 0.000 0.248 252 V C 2.265 178.264 176.094 -0.157 0.000 1.053 252 V CA 1.642 63.722 62.300 -0.367 0.000 1.027 252 V CB -0.747 30.985 31.823 -0.152 0.000 0.646 252 V HN 0.283 nan 8.190 nan 0.000 0.447 253 S N -0.686 114.915 115.700 -0.166 0.000 2.374 253 S HA -0.308 4.164 4.470 0.002 0.000 0.227 253 S C 1.968 176.541 174.600 -0.045 0.000 1.037 253 S CA 1.808 59.961 58.200 -0.078 0.000 1.024 253 S CB -0.335 62.816 63.200 -0.081 0.000 0.861 253 S HN 0.689 nan 8.310 nan 0.000 0.456 254 Q N -0.474 119.258 119.800 -0.113 0.000 2.046 254 Q HA -0.105 4.236 4.340 0.002 0.000 0.200 254 Q C 2.024 178.125 176.000 0.168 0.000 0.975 254 Q CA 1.234 57.027 55.803 -0.017 0.000 0.836 254 Q CB -0.246 28.443 28.738 -0.082 0.000 0.896 254 Q HN 0.604 nan 8.270 nan 0.000 0.428 255 W N 1.623 122.908 121.300 -0.025 0.000 2.350 255 W HA -0.122 4.539 4.660 0.003 0.000 0.289 255 W C 1.739 178.300 176.519 0.071 0.000 1.215 255 W CA 0.659 58.033 57.345 0.048 0.000 1.236 255 W CB -0.709 28.794 29.460 0.072 0.000 1.130 255 W HN 0.309 nan 8.180 nan 0.000 0.541 256 E N -0.257 120.093 120.200 0.250 0.000 2.160 256 E HA -0.202 4.149 4.350 0.002 0.000 0.195 256 E C 1.860 178.532 176.600 0.121 0.000 0.991 256 E CA 1.035 57.528 56.400 0.154 0.000 0.810 256 E CB -0.148 29.608 29.700 0.092 0.000 0.742 256 E HN 0.238 nan 8.360 nan 0.000 0.466 257 Q N -0.824 119.047 119.800 0.118 0.000 2.403 257 Q HA 0.062 4.404 4.340 0.002 0.000 0.203 257 Q C 1.022 177.081 176.000 0.099 0.000 0.932 257 Q CA 0.739 56.595 55.803 0.088 0.000 0.945 257 Q CB 1.198 29.977 28.738 0.068 0.000 1.045 257 Q HN 0.405 nan 8.270 nan 0.000 0.511 258 G N 0.552 109.435 108.800 0.137 0.000 2.132 258 G HA2 -0.243 3.718 3.960 0.002 0.000 0.228 258 G HA3 -0.243 3.718 3.960 0.002 0.000 0.228 258 G C 0.042 175.027 174.900 0.142 0.000 1.000 258 G CA 0.066 45.240 45.100 0.124 0.000 0.693 258 G HN 0.350 nan 8.290 nan 0.000 0.515 259 C N 0.282 119.696 119.300 0.191 0.000 2.561 259 C HA 0.737 5.199 4.460 0.002 0.000 0.319 259 C C 1.952 177.099 174.990 0.262 0.000 1.198 259 C CA 0.103 59.231 59.018 0.184 0.000 1.665 259 C CB 1.535 29.352 27.740 0.127 0.000 2.258 259 C HN 0.731 nan 8.230 nan 0.000 0.493 260 S N 1.684 117.508 115.700 0.206 0.000 2.383 260 S HA 0.256 4.728 4.470 0.002 0.000 0.227 260 S C 1.293 175.976 174.600 0.137 0.000 1.026 260 S CA 0.843 59.085 58.200 0.071 0.000 0.981 260 S CB -0.806 62.492 63.200 0.164 0.000 0.818 260 S HN 2.020 nan 8.310 nan 0.000 0.472 261 G N 1.855 110.722 108.800 0.113 0.000 2.552 261 G HA2 -0.290 3.672 3.960 0.002 0.000 0.265 261 G HA3 -0.290 3.672 3.960 0.002 0.000 0.265 261 G C 0.439 175.364 174.900 0.042 0.000 1.234 261 G CA 0.158 45.294 45.100 0.061 0.000 0.944 261 G HN 0.492 nan 8.290 nan 0.000 0.568 262 L N 0.406 121.633 121.223 0.007 0.000 2.156 262 L HA 0.247 4.589 4.340 0.002 0.000 0.208 262 L C 1.627 178.512 176.870 0.027 0.000 1.095 262 L CA 1.001 55.845 54.840 0.007 0.000 0.770 262 L CB -0.393 41.656 42.059 -0.017 0.000 0.914 262 L HN 0.587 nan 8.230 nan 0.000 0.439 263 L N 0.388 121.634 121.223 0.038 0.000 3.677 263 L HA -0.242 4.100 4.340 0.002 0.000 0.464 263 L C 0.415 177.316 176.870 0.051 0.000 1.278 263 L CA -0.279 54.614 54.840 0.089 0.000 0.806 263 L CB -2.245 39.885 42.059 0.118 0.000 1.610 263 L HN 0.285 nan 8.230 nan 0.000 0.867 267 F N 0.219 120.074 119.950 -0.158 0.000 2.802 267 F HA 0.499 5.027 4.527 0.001 0.000 0.300 267 F C 0.218 176.110 175.800 0.154 0.000 1.168 267 F CA -0.065 57.948 58.000 0.021 0.000 1.433 267 F CB -0.589 38.464 39.000 0.089 0.000 1.115 267 F HN 0.520 nan 8.300 nan 0.000 0.582 268 F N 0.000 119.869 119.950 -0.135 0.000 2.286 268 F HA 0.000 4.529 4.527 0.004 0.000 0.279 268 F CA 0.000 58.014 58.000 0.023 0.000 1.383 268 F CB 0.000 39.079 39.000 0.132 0.000 1.145 268 F HN 0.000 nan 8.300 nan 0.000 0.574