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 1ouv_1_A DATA FIRST_RESID 28 DATA SEQUENCE DPKELVGLGA KSYKEKDFTQ AKKYFEKAcD LKENSGcFNL GVLYYQGQGV DATA SEQUENCE EKNLKKAASF YAKAcDLNYS NGcHLLGNLY YSGQGVSQNT NKALQYYSKA DATA SEQUENCE cDLKYAEGcA SLGGIYHDGK VVTRDFKKAV EYFTKAcDLN DGDGcTILGS DATA SEQUENCE LYDAGRGTPK DLKKALASYD KAcDLKDSPG cFNAGNMYHH GEGATKNFKE DATA SEQUENCE ALARYSKAcE LENGGGcFNL GAMQYNGEGV TRNEKQAIEN FKKGcKLGAK DATA SEQUENCE GAcDILKQLK IKVHH 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.314 176.300 0.023 0.000 2.045 28 D CA 0.000 54.011 54.000 0.019 0.000 0.868 28 D CB 0.000 40.815 40.800 0.025 0.000 0.688 29 P HA -0.094 nan 4.420 nan 0.000 0.216 29 P C 1.269 178.590 177.300 0.036 0.000 1.150 29 P CA 1.747 64.872 63.100 0.042 0.000 0.837 29 P CB 0.095 31.820 31.700 0.042 0.000 0.786 30 K N 0.254 120.670 120.400 0.026 0.000 2.057 30 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 30 K C 2.112 178.718 176.600 0.009 0.000 1.050 30 K CA 1.468 57.768 56.287 0.022 0.000 0.935 30 K CB -0.701 31.811 32.500 0.019 0.000 0.715 30 K HN 0.097 nan 8.250 nan 0.000 0.439 31 E N -0.008 120.189 120.200 -0.005 0.000 2.106 31 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 31 E C 1.843 178.392 176.600 -0.085 0.000 0.984 31 E CA 0.916 57.294 56.400 -0.037 0.000 0.806 31 E CB -0.045 29.635 29.700 -0.033 0.000 0.750 31 E HN 0.274 nan 8.360 nan 0.000 0.458 32 L N 0.376 121.569 121.223 -0.050 0.000 2.046 32 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 32 L C 2.525 179.357 176.870 -0.064 0.000 1.077 32 L CA 0.772 55.566 54.840 -0.076 0.000 0.747 32 L CB -0.268 41.829 42.059 0.063 0.000 0.896 32 L HN 0.112 nan 8.230 nan 0.000 0.432 33 V N -0.022 119.926 119.914 0.056 0.000 2.407 33 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 33 V C 2.590 178.760 176.094 0.127 0.000 1.055 33 V CA 1.865 64.277 62.300 0.188 0.000 1.049 33 V CB -1.236 30.673 31.823 0.142 0.000 0.662 33 V HN 0.570 nan 8.190 nan 0.000 0.455 34 G N -0.119 108.685 108.800 0.008 0.000 2.418 34 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.217 34 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.217 34 G C 1.583 176.419 174.900 -0.106 0.000 1.158 34 G CA 0.789 45.879 45.100 -0.017 0.000 0.771 34 G HN 0.458 nan 8.290 nan 0.000 0.545 35 L N 0.766 121.808 121.223 -0.302 0.000 2.046 35 L HA 0.002 4.341 4.340 -0.001 0.000 0.208 35 L C 3.165 179.761 176.870 -0.456 0.000 1.077 35 L CA 1.021 55.523 54.840 -0.562 0.000 0.747 35 L CB -0.659 40.639 42.059 -1.268 0.000 0.896 35 L HN 0.334 nan 8.230 nan 0.000 0.432 36 G N -0.444 108.119 108.800 -0.395 0.000 2.418 36 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 36 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 36 G C 1.773 176.581 174.900 -0.152 0.000 1.158 36 G CA 0.763 45.620 45.100 -0.405 0.000 0.771 36 G HN 0.462 nan 8.290 nan 0.000 0.545 37 A N 0.400 123.307 122.820 0.144 0.000 1.933 37 A HA 0.010 4.330 4.320 -0.001 0.000 0.218 37 A C 2.277 179.991 177.584 0.217 0.000 1.175 37 A CA 2.052 54.267 52.037 0.296 0.000 0.628 37 A CB -0.328 18.813 19.000 0.236 0.000 0.814 37 A HN 0.265 nan 8.150 nan 0.000 0.444 38 K N 0.269 120.725 120.400 0.094 0.000 2.025 38 K HA -0.051 4.268 4.320 -0.001 0.000 0.207 38 K C 2.180 178.824 176.600 0.073 0.000 1.049 38 K CA 1.657 57.983 56.287 0.065 0.000 0.933 38 K CB -0.417 32.086 32.500 0.005 0.000 0.714 38 K HN 0.426 nan 8.250 nan 0.000 0.438 39 S N 0.314 116.058 115.700 0.073 0.000 2.382 39 S HA -0.151 4.318 4.470 -0.001 0.000 0.228 39 S C 1.724 176.365 174.600 0.068 0.000 1.027 39 S CA 1.058 59.293 58.200 0.059 0.000 0.991 39 S CB -0.443 62.812 63.200 0.092 0.000 0.823 39 S HN 0.378 nan 8.310 nan 0.000 0.469 40 Y N 2.395 122.739 120.300 0.073 0.000 2.145 40 Y HA -0.139 4.410 4.550 -0.001 0.000 0.286 40 Y C 2.089 178.084 175.900 0.158 0.000 1.145 40 Y CA 1.534 59.761 58.100 0.211 0.000 1.148 40 Y CB -0.221 38.431 38.460 0.320 0.000 0.981 40 Y HN 0.099 nan 8.280 nan 0.000 0.507 41 K N -0.002 120.492 120.400 0.156 0.000 2.147 41 K HA -0.189 4.130 4.320 -0.001 0.000 0.205 41 K C 1.621 178.180 176.600 -0.068 0.000 1.049 41 K CA 1.770 58.089 56.287 0.054 0.000 0.936 41 K CB -0.170 32.391 32.500 0.102 0.000 0.722 41 K HN 0.496 nan 8.250 nan 0.000 0.446 42 E N 0.521 120.665 120.200 -0.093 0.000 2.502 42 E HA -0.055 4.294 4.350 -0.001 0.000 0.194 42 E C -0.270 176.159 176.600 -0.285 0.000 1.062 42 E CA 0.104 56.419 56.400 -0.140 0.000 0.867 42 E CB 0.187 29.827 29.700 -0.100 0.000 0.888 42 E HN 0.048 nan 8.360 nan 0.000 0.510 43 K N 0.609 120.731 120.400 -0.464 0.000 3.281 43 K HA -0.165 4.155 4.320 -0.001 0.000 0.295 43 K C -0.494 175.444 176.600 -1.103 0.000 1.233 43 K CA 0.923 56.591 56.287 -1.032 0.000 0.866 43 K CB -1.396 30.666 32.500 -0.730 0.000 1.265 43 K HN 0.074 nan 8.250 nan 0.000 0.482 44 D N 0.232 120.289 120.400 -0.572 0.000 2.563 44 D HA 0.162 4.801 4.640 -0.001 0.000 0.222 44 D C 0.613 176.797 176.300 -0.193 0.000 1.145 44 D CA -0.389 53.409 54.000 -0.337 0.000 1.001 44 D CB -0.455 40.247 40.800 -0.164 0.000 1.049 44 D HN 0.239 nan 8.370 nan 0.000 0.515 45 F N 0.209 120.126 119.950 -0.054 0.000 2.216 45 F HA -0.159 4.367 4.527 -0.001 0.000 0.300 45 F C 2.415 178.190 175.800 -0.041 0.000 1.085 45 F CA 0.550 58.545 58.000 -0.009 0.000 1.326 45 F CB -0.069 38.925 39.000 -0.009 0.000 1.027 45 F HN 0.191 nan 8.300 nan 0.000 0.497 46 T N -0.625 113.981 114.554 0.087 0.000 2.674 46 T HA -0.281 4.068 4.350 -0.001 0.000 0.265 46 T C 1.835 176.494 174.700 -0.069 0.000 1.039 46 T CA 1.670 63.769 62.100 -0.002 0.000 1.150 46 T CB -0.332 68.516 68.868 -0.033 0.000 0.864 46 T HN 0.126 nan 8.240 nan 0.000 0.427 47 Q N 1.111 120.851 119.800 -0.099 0.000 2.119 47 Q HA 0.143 4.483 4.340 -0.001 0.000 0.201 47 Q C 2.268 178.139 176.000 -0.215 0.000 0.972 47 Q CA 1.619 57.299 55.803 -0.205 0.000 0.847 47 Q CB -0.727 27.912 28.738 -0.166 0.000 0.903 47 Q HN 0.481 nan 8.270 nan 0.000 0.433 48 A N 0.752 123.517 122.820 -0.091 0.000 1.908 48 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 48 A C 2.079 179.429 177.584 -0.391 0.000 1.181 48 A CA 1.920 53.816 52.037 -0.235 0.000 0.627 48 A CB -0.668 18.356 19.000 0.041 0.000 0.818 48 A HN 0.437 nan 8.150 nan 0.000 0.445 49 K N -0.054 120.281 120.400 -0.108 0.000 2.057 49 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 49 K C 1.994 178.549 176.600 -0.076 0.000 1.049 49 K CA 1.747 58.011 56.287 -0.039 0.000 0.931 49 K CB -0.179 32.289 32.500 -0.053 0.000 0.714 49 K HN 0.476 nan 8.250 nan 0.000 0.440 50 K N -0.496 119.810 120.400 -0.157 0.000 2.057 50 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 50 K C 2.140 178.655 176.600 -0.142 0.000 1.049 50 K CA 1.869 58.049 56.287 -0.179 0.000 0.931 50 K CB -0.278 32.042 32.500 -0.299 0.000 0.714 50 K HN 0.280 nan 8.250 nan 0.000 0.440 51 Y N -0.098 120.104 120.300 -0.162 0.000 2.200 51 Y HA -0.168 4.381 4.550 -0.001 0.000 0.290 51 Y C 2.122 178.002 175.900 -0.032 0.000 1.137 51 Y CA 0.891 58.901 58.100 -0.150 0.000 1.163 51 Y CB -0.184 38.112 38.460 -0.274 0.000 0.988 51 Y HN -0.003 nan 8.280 nan 0.000 0.518 52 F N 0.093 120.122 119.950 0.131 0.000 2.186 52 F HA -0.203 4.324 4.527 -0.001 0.000 0.299 52 F C 2.207 178.000 175.800 -0.011 0.000 1.090 52 F CA 0.794 58.810 58.000 0.027 0.000 1.307 52 F CB -0.200 38.776 39.000 -0.040 0.000 1.019 52 F HN 0.117 nan 8.300 nan 0.000 0.489 53 E N 0.710 121.005 120.200 0.157 0.000 2.051 53 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 53 E C 2.052 178.715 176.600 0.105 0.000 0.991 53 E CA 1.173 57.625 56.400 0.086 0.000 0.799 53 E CB -0.090 29.641 29.700 0.052 0.000 0.748 53 E HN 0.381 nan 8.360 nan 0.000 0.449 54 K N 0.373 120.836 120.400 0.106 0.000 2.057 54 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 54 K C 2.168 178.837 176.600 0.114 0.000 1.049 54 K CA 1.136 57.485 56.287 0.103 0.000 0.931 54 K CB -0.132 32.436 32.500 0.113 0.000 0.714 54 K HN 0.052 nan 8.250 nan 0.000 0.440 55 A N 0.937 123.843 122.820 0.144 0.000 1.898 55 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 55 A C 2.381 180.025 177.584 0.099 0.000 1.181 55 A CA 1.505 53.616 52.037 0.124 0.000 0.620 55 A CB -1.074 18.021 19.000 0.160 0.000 0.819 55 A HN 0.534 nan 8.150 nan 0.000 0.442 56 c N -0.167 118.498 118.600 0.108 0.000 2.435 56 c HA -0.085 4.484 4.570 -0.001 0.000 0.279 56 c C 2.073 176.229 174.090 0.110 0.000 1.321 56 c CA 1.378 57.769 56.329 0.104 0.000 1.752 56 c CB -1.348 41.237 42.510 0.125 0.000 1.959 56 c HN 0.603 nan 8.230 nan 0.000 0.500 57 D N 0.500 120.964 120.400 0.106 0.000 2.219 57 D HA -0.017 4.623 4.640 -0.001 0.000 0.205 57 D C 1.572 177.915 176.300 0.072 0.000 0.970 57 D CA 1.022 55.076 54.000 0.091 0.000 0.851 57 D CB -0.287 40.563 40.800 0.083 0.000 0.943 57 D HN 0.517 nan 8.370 nan 0.000 0.488 58 L N 0.276 121.541 121.223 0.070 0.000 2.688 58 L HA 0.144 4.483 4.340 -0.001 0.000 0.234 58 L C 0.261 177.163 176.870 0.054 0.000 1.192 58 L CA -0.015 54.860 54.840 0.058 0.000 0.984 58 L CB -0.163 41.930 42.059 0.057 0.000 1.232 58 L HN -0.109 nan 8.230 nan 0.000 0.465 59 K N -0.048 120.387 120.400 0.059 0.000 3.129 59 K HA -0.183 4.136 4.320 -0.001 0.000 0.273 59 K C 0.167 176.794 176.600 0.044 0.000 1.123 59 K CA 0.424 56.744 56.287 0.054 0.000 0.800 59 K CB -1.025 31.504 32.500 0.049 0.000 1.238 59 K HN 0.189 nan 8.250 nan 0.000 0.492 60 E N 1.767 121.990 120.200 0.039 0.000 1.996 60 E HA 0.034 4.383 4.350 -0.001 0.000 0.280 60 E C 0.964 177.549 176.600 -0.025 0.000 1.092 60 E CA -0.110 56.300 56.400 0.016 0.000 0.862 60 E CB 0.538 30.254 29.700 0.026 0.000 1.066 60 E HN 0.310 nan 8.360 nan 0.000 0.396 61 N N 2.751 121.428 118.700 -0.038 0.000 2.137 61 N HA -0.276 4.463 4.740 -0.001 0.000 0.190 61 N C 1.391 176.662 175.510 -0.399 0.000 1.017 61 N CA 2.094 55.082 53.050 -0.103 0.000 0.859 61 N CB -0.594 37.903 38.487 0.015 0.000 1.002 61 N HN 0.325 nan 8.380 nan 0.000 0.428 62 S N -1.312 114.074 115.700 -0.523 0.000 2.453 62 S HA 0.115 4.585 4.470 -0.001 0.000 0.231 62 S C 2.074 176.449 174.600 -0.374 0.000 1.005 62 S CA 0.630 58.384 58.200 -0.743 0.000 0.949 62 S CB -0.973 61.964 63.200 -0.438 0.000 0.774 62 S HN 0.522 nan 8.310 nan 0.000 0.510 63 G N 0.708 109.384 108.800 -0.206 0.000 2.394 63 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.215 63 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.215 63 G C 1.527 176.332 174.900 -0.159 0.000 1.165 63 G CA 0.945 45.971 45.100 -0.123 0.000 0.784 63 G HN 0.633 nan 8.290 nan 0.000 0.535 64 c N -0.116 118.443 118.600 -0.068 0.000 2.429 64 c HA 0.047 4.616 4.570 -0.001 0.000 0.277 64 c C 2.402 176.489 174.090 -0.004 0.000 1.262 64 c CA 0.584 56.930 56.329 0.029 0.000 1.733 64 c CB -1.249 41.351 42.510 0.150 0.000 2.010 64 c HN 0.445 nan 8.230 nan 0.000 0.483 65 F N 2.976 122.815 119.950 -0.186 0.000 2.069 65 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 65 F C 2.209 177.913 175.800 -0.160 0.000 1.113 65 F CA 2.089 60.035 58.000 -0.091 0.000 1.214 65 F CB -0.579 38.249 39.000 -0.287 0.000 0.978 65 F HN 0.195 nan 8.300 nan 0.000 0.474 66 N N 0.669 119.163 118.700 -0.343 0.000 2.149 66 N HA -0.182 4.557 4.740 -0.001 0.000 0.188 66 N C 1.865 176.988 175.510 -0.646 0.000 1.019 66 N CA 1.363 53.984 53.050 -0.715 0.000 0.857 66 N CB -0.787 36.768 38.487 -1.553 0.000 0.997 66 N HN 0.327 nan 8.380 nan 0.000 0.426 67 L N 1.015 121.930 121.223 -0.514 0.000 2.083 67 L HA 0.036 4.375 4.340 -0.001 0.000 0.209 67 L C 2.060 178.739 176.870 -0.318 0.000 1.083 67 L CA 1.584 56.200 54.840 -0.373 0.000 0.752 67 L CB -1.154 40.570 42.059 -0.558 0.000 0.899 67 L HN 0.147 nan 8.230 nan 0.000 0.433 68 G N -1.305 107.307 108.800 -0.314 0.000 2.422 68 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.218 68 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.218 68 G C 1.557 176.274 174.900 -0.305 0.000 1.146 68 G CA 0.969 45.861 45.100 -0.347 0.000 0.769 68 G HN 0.324 nan 8.290 nan 0.000 0.547 69 V N 1.116 120.862 119.914 -0.281 0.000 2.343 69 V HA -0.150 3.969 4.120 -0.001 0.000 0.247 69 V C 2.912 178.961 176.094 -0.076 0.000 1.051 69 V CA 1.424 63.625 62.300 -0.166 0.000 1.036 69 V CB -0.420 31.231 31.823 -0.288 0.000 0.654 69 V HN 0.357 nan 8.190 nan 0.000 0.451 70 L N -1.612 119.530 121.223 -0.135 0.000 2.046 70 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 70 L C 2.514 179.276 176.870 -0.181 0.000 1.077 70 L CA 1.936 56.685 54.840 -0.151 0.000 0.747 70 L CB -0.727 41.228 42.059 -0.174 0.000 0.896 70 L HN 0.312 nan 8.230 nan 0.000 0.432 71 Y N -1.731 118.507 120.300 -0.104 0.000 2.242 71 Y HA -0.277 4.272 4.550 -0.001 0.000 0.291 71 Y C 2.545 178.403 175.900 -0.071 0.000 1.137 71 Y CA 1.509 59.560 58.100 -0.081 0.000 1.181 71 Y CB -0.385 38.034 38.460 -0.068 0.000 0.989 71 Y HN 0.038 nan 8.280 nan 0.000 0.527 72 Y N 0.827 121.118 120.300 -0.016 0.000 2.242 72 Y HA -0.232 4.317 4.550 -0.001 0.000 0.291 72 Y C 1.975 177.861 175.900 -0.025 0.000 1.137 72 Y CA 1.549 59.633 58.100 -0.027 0.000 1.181 72 Y CB 0.009 38.463 38.460 -0.011 0.000 0.989 72 Y HN 0.104 nan 8.280 nan 0.000 0.527 73 Q N -0.737 119.142 119.800 0.130 0.000 2.356 73 Q HA 0.207 4.546 4.340 -0.001 0.000 0.205 73 Q C 1.318 177.282 176.000 -0.061 0.000 0.901 73 Q CA 0.757 56.589 55.803 0.048 0.000 0.938 73 Q CB 0.448 29.210 28.738 0.039 0.000 1.081 73 Q HN 0.592 nan 8.270 nan 0.000 0.517 74 G N 2.244 110.990 108.800 -0.091 0.000 2.246 74 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.273 74 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.273 74 G C -0.325 174.476 174.900 -0.164 0.000 1.055 74 G CA 0.144 45.176 45.100 -0.113 0.000 0.851 74 G HN 0.336 nan 8.290 nan 0.000 0.500 75 Q N -0.856 118.789 119.800 -0.258 0.000 2.372 75 Q HA 0.518 4.857 4.340 -0.001 0.000 0.259 75 Q C 1.169 177.025 176.000 -0.240 0.000 0.993 75 Q CA -0.029 55.501 55.803 -0.455 0.000 0.854 75 Q CB 1.514 29.678 28.738 -0.957 0.000 1.231 75 Q HN 1.337 nan 8.270 nan 0.000 0.462 76 G N 1.171 109.957 108.800 -0.023 0.000 2.176 76 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.253 76 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.253 76 G C -0.139 174.708 174.900 -0.089 0.000 0.979 76 G CA 0.158 45.282 45.100 0.039 0.000 0.641 76 G HN 0.608 nan 8.290 nan 0.000 0.530 77 V N -0.455 119.365 119.914 -0.157 0.000 3.225 77 V HA 0.545 4.665 4.120 -0.001 0.000 0.293 77 V C -0.560 175.456 176.094 -0.129 0.000 1.405 77 V CA -0.621 61.566 62.300 -0.188 0.000 1.038 77 V CB 1.838 33.396 31.823 -0.442 0.000 1.123 77 V HN 0.354 nan 8.190 nan 0.000 0.447 78 E N 2.646 122.813 120.200 -0.055 0.000 2.414 78 E HA 0.107 4.456 4.350 -0.001 0.000 0.263 78 E C -0.280 176.318 176.600 -0.003 0.000 1.000 78 E CA 0.058 56.448 56.400 -0.017 0.000 0.914 78 E CB 0.626 30.335 29.700 0.015 0.000 0.948 78 E HN 0.483 nan 8.360 nan 0.000 0.444 79 K N 3.177 123.564 120.400 -0.022 0.000 2.448 79 K HA -0.032 4.288 4.320 -0.001 0.000 0.278 79 K C -0.505 176.097 176.600 0.003 0.000 1.009 79 K CA 0.147 56.419 56.287 -0.026 0.000 0.995 79 K CB 0.360 32.819 32.500 -0.068 0.000 0.917 79 K HN 0.397 nan 8.250 nan 0.000 0.481 80 N N 5.514 124.231 118.700 0.028 0.000 2.812 80 N HA 0.070 4.809 4.740 -0.001 0.000 0.262 80 N C 0.143 175.618 175.510 -0.058 0.000 1.241 80 N CA -0.356 52.693 53.050 -0.002 0.000 0.854 80 N CB 0.781 39.303 38.487 0.059 0.000 1.506 80 N HN 0.637 nan 8.380 nan 0.000 0.576 81 L N 1.887 123.022 121.223 -0.147 0.000 2.376 81 L HA 0.005 4.344 4.340 -0.001 0.000 0.219 81 L C 2.248 179.033 176.870 -0.142 0.000 1.133 81 L CA 0.667 55.397 54.840 -0.184 0.000 0.816 81 L CB -0.046 41.850 42.059 -0.272 0.000 0.933 81 L HN 0.471 nan 8.230 nan 0.000 0.449 82 K N 1.209 121.525 120.400 -0.139 0.000 2.062 82 K HA -0.134 4.185 4.320 -0.001 0.000 0.205 82 K C 2.040 178.516 176.600 -0.207 0.000 1.051 82 K CA 1.056 57.250 56.287 -0.154 0.000 0.941 82 K CB 0.184 32.608 32.500 -0.126 0.000 0.719 82 K HN 0.190 nan 8.250 nan 0.000 0.440 83 K N 0.207 120.468 120.400 -0.233 0.000 2.097 83 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 83 K C 2.156 178.563 176.600 -0.321 0.000 1.050 83 K CA 1.055 57.119 56.287 -0.372 0.000 0.938 83 K CB -0.106 32.047 32.500 -0.579 0.000 0.718 83 K HN 0.182 nan 8.250 nan 0.000 0.442 84 A N 1.748 124.433 122.820 -0.224 0.000 1.908 84 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 84 A C 2.403 179.634 177.584 -0.589 0.000 1.181 84 A CA 2.000 53.844 52.037 -0.322 0.000 0.627 84 A CB -0.761 18.124 19.000 -0.191 0.000 0.818 84 A HN 0.339 nan 8.150 nan 0.000 0.445 85 A N 0.293 122.906 122.820 -0.345 0.000 1.902 85 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 85 A C 2.522 179.970 177.584 -0.227 0.000 1.181 85 A CA 2.445 54.342 52.037 -0.233 0.000 0.623 85 A CB -1.031 17.844 19.000 -0.209 0.000 0.818 85 A HN 1.080 nan 8.150 nan 0.000 0.443 86 S N -1.063 114.455 115.700 -0.303 0.000 2.399 86 S HA -0.123 4.347 4.470 -0.001 0.000 0.231 86 S C 1.719 176.072 174.600 -0.412 0.000 1.022 86 S CA 1.424 59.406 58.200 -0.363 0.000 0.983 86 S CB -0.781 62.117 63.200 -0.504 0.000 0.803 86 S HN 0.436 nan 8.310 nan 0.000 0.480 87 F N 0.459 120.265 119.950 -0.239 0.000 2.293 87 F HA 0.210 4.737 4.527 -0.001 0.000 0.297 87 F C 2.236 178.010 175.800 -0.044 0.000 1.089 87 F CA 0.679 58.578 58.000 -0.168 0.000 1.377 87 F CB -0.370 38.498 39.000 -0.219 0.000 1.051 87 F HN 0.189 nan 8.300 nan 0.000 0.511 88 Y N -0.647 119.675 120.300 0.037 0.000 2.242 88 Y HA -0.188 4.361 4.550 -0.001 0.000 0.291 88 Y C 2.533 178.432 175.900 -0.002 0.000 1.137 88 Y CA 0.239 58.350 58.100 0.020 0.000 1.181 88 Y CB -0.413 38.010 38.460 -0.062 0.000 0.989 88 Y HN 0.037 nan 8.280 nan 0.000 0.527 89 A N 0.564 123.429 122.820 0.076 0.000 1.933 89 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 89 A C 2.057 179.683 177.584 0.069 0.000 1.175 89 A CA 1.594 53.639 52.037 0.014 0.000 0.628 89 A CB -0.408 18.574 19.000 -0.029 0.000 0.814 89 A HN 0.364 nan 8.150 nan 0.000 0.444 90 K N -0.387 120.045 120.400 0.054 0.000 2.097 90 K HA 0.010 4.329 4.320 -0.001 0.000 0.205 90 K C 2.304 178.980 176.600 0.127 0.000 1.050 90 K CA 0.995 57.325 56.287 0.073 0.000 0.938 90 K CB -0.273 32.265 32.500 0.063 0.000 0.718 90 K HN 0.430 nan 8.250 nan 0.000 0.442 91 A N 0.903 123.832 122.820 0.181 0.000 1.898 91 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 91 A C 2.362 180.078 177.584 0.220 0.000 1.181 91 A CA 1.528 53.689 52.037 0.206 0.000 0.620 91 A CB -1.087 18.102 19.000 0.314 0.000 0.819 91 A HN 0.526 nan 8.150 nan 0.000 0.442 92 c N -0.163 118.559 118.600 0.204 0.000 2.425 92 c HA -0.098 4.472 4.570 -0.001 0.000 0.277 92 c C 2.147 176.337 174.090 0.166 0.000 1.280 92 c CA 1.409 57.849 56.329 0.185 0.000 1.744 92 c CB -1.311 41.309 42.510 0.184 0.000 1.989 92 c HN 0.616 nan 8.230 nan 0.000 0.491 93 D N 0.482 120.970 120.400 0.148 0.000 2.219 93 D HA -0.041 4.599 4.640 -0.001 0.000 0.205 93 D C 1.636 177.997 176.300 0.101 0.000 0.970 93 D CA 1.060 55.131 54.000 0.118 0.000 0.851 93 D CB -0.309 40.548 40.800 0.096 0.000 0.943 93 D HN 0.531 nan 8.370 nan 0.000 0.488 94 L N 0.723 122.012 121.223 0.111 0.000 2.653 94 L HA 0.086 4.425 4.340 -0.001 0.000 0.232 94 L C -0.061 176.880 176.870 0.118 0.000 1.169 94 L CA -0.127 54.773 54.840 0.101 0.000 0.951 94 L CB -0.290 41.824 42.059 0.093 0.000 1.181 94 L HN -0.075 nan 8.230 nan 0.000 0.460 95 N N -0.505 118.267 118.700 0.122 0.000 2.758 95 N HA -0.277 4.463 4.740 -0.001 0.000 0.248 95 N C -0.509 175.072 175.510 0.119 0.000 1.076 95 N CA 0.756 53.870 53.050 0.106 0.000 0.696 95 N CB -1.637 36.896 38.487 0.076 0.000 0.979 95 N HN 0.310 nan 8.380 nan 0.000 0.550 96 Y N 1.478 121.772 120.300 -0.010 0.000 2.594 96 Y HA 0.253 4.802 4.550 -0.001 0.000 0.342 96 Y C 1.781 177.602 175.900 -0.132 0.000 1.010 96 Y CA -0.285 57.764 58.100 -0.085 0.000 1.270 96 Y CB 0.271 38.684 38.460 -0.079 0.000 1.125 96 Y HN 0.224 nan 8.280 nan 0.000 0.513 97 S N 2.739 118.222 115.700 -0.360 0.000 2.389 97 S HA -0.309 4.161 4.470 -0.001 0.000 0.231 97 S C 1.931 176.197 174.600 -0.558 0.000 1.052 97 S CA 1.966 59.966 58.200 -0.333 0.000 1.053 97 S CB -0.359 62.684 63.200 -0.262 0.000 0.886 97 S HN 0.807 nan 8.310 nan 0.000 0.456 98 N N 2.075 120.179 118.700 -0.993 0.000 2.223 98 N HA -0.054 4.686 4.740 -0.001 0.000 0.185 98 N C 1.820 177.109 175.510 -0.367 0.000 1.016 98 N CA 1.365 53.806 53.050 -1.015 0.000 0.863 98 N CB -0.992 36.750 38.487 -1.242 0.000 0.983 98 N HN 0.648 nan 8.380 nan 0.000 0.429 99 G N 0.069 108.813 108.800 -0.093 0.000 2.394 99 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.215 99 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.215 99 G C 1.997 176.915 174.900 0.031 0.000 1.165 99 G CA 0.825 46.060 45.100 0.225 0.000 0.784 99 G HN 0.396 nan 8.290 nan 0.000 0.535 100 c N -0.215 118.405 118.600 0.033 0.000 2.429 100 c HA -0.001 4.569 4.570 -0.001 0.000 0.277 100 c C 2.501 176.627 174.090 0.060 0.000 1.262 100 c CA 0.972 57.355 56.329 0.090 0.000 1.733 100 c CB -1.164 41.452 42.510 0.177 0.000 2.010 100 c HN 0.659 nan 8.230 nan 0.000 0.483 101 H N 0.787 119.839 119.070 -0.029 0.000 2.321 101 H HA -0.063 4.492 4.556 -0.001 0.000 0.300 101 H C 2.012 177.346 175.328 0.012 0.000 1.087 101 H CA 1.629 57.729 56.048 0.086 0.000 1.319 101 H CB -0.357 29.484 29.762 0.131 0.000 1.379 101 H HN 0.357 nan 8.280 nan 0.000 0.501 102 L N -0.512 120.613 121.223 -0.163 0.000 2.083 102 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 102 L C 2.367 179.069 176.870 -0.280 0.000 1.083 102 L CA 0.758 55.412 54.840 -0.310 0.000 0.752 102 L CB -0.416 41.262 42.059 -0.636 0.000 0.899 102 L HN 0.311 nan 8.230 nan 0.000 0.433 103 L N 0.377 121.442 121.223 -0.262 0.000 2.093 103 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 103 L C 2.381 179.117 176.870 -0.224 0.000 1.085 103 L CA 1.897 56.583 54.840 -0.257 0.000 0.755 103 L CB -1.054 40.717 42.059 -0.480 0.000 0.904 103 L HN 0.124 nan 8.230 nan 0.000 0.435 104 G N -0.905 107.711 108.800 -0.306 0.000 2.418 104 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.217 104 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.217 104 G C 1.461 176.062 174.900 -0.498 0.000 1.158 104 G CA 0.996 45.707 45.100 -0.647 0.000 0.771 104 G HN 0.556 nan 8.290 nan 0.000 0.545 105 N N -0.040 118.497 118.700 -0.272 0.000 2.166 105 N HA -0.019 4.720 4.740 -0.001 0.000 0.186 105 N C 2.235 177.782 175.510 0.060 0.000 1.019 105 N CA 0.558 53.610 53.050 0.003 0.000 0.856 105 N CB -0.144 38.322 38.487 -0.035 0.000 0.993 105 N HN 0.249 nan 8.380 nan 0.000 0.426 106 L N -0.259 120.941 121.223 -0.037 0.000 2.017 106 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 106 L C 1.875 178.689 176.870 -0.092 0.000 1.073 106 L CA 1.355 56.156 54.840 -0.066 0.000 0.745 106 L CB -0.667 41.294 42.059 -0.162 0.000 0.894 106 L HN 0.266 nan 8.230 nan 0.000 0.432 107 Y N -1.627 118.679 120.300 0.010 0.000 2.242 107 Y HA -0.314 4.236 4.550 -0.001 0.000 0.291 107 Y C 2.613 178.536 175.900 0.038 0.000 1.137 107 Y CA 1.494 59.605 58.100 0.019 0.000 1.181 107 Y CB -0.346 38.132 38.460 0.030 0.000 0.989 107 Y HN 0.079 nan 8.280 nan 0.000 0.527 108 Y N 0.161 120.526 120.300 0.108 0.000 2.145 108 Y HA -0.290 4.260 4.550 -0.001 0.000 0.286 108 Y C 2.355 178.302 175.900 0.079 0.000 1.145 108 Y CA 2.042 60.203 58.100 0.101 0.000 1.148 108 Y CB -0.344 38.210 38.460 0.157 0.000 0.981 108 Y HN -0.078 nan 8.280 nan 0.000 0.507 109 S N -0.891 114.917 115.700 0.181 0.000 2.501 109 S HA 0.183 4.652 4.470 -0.001 0.000 0.220 109 S C 1.219 175.829 174.600 0.018 0.000 0.997 109 S CA 0.634 58.885 58.200 0.085 0.000 0.919 109 S CB -0.076 63.227 63.200 0.173 0.000 0.778 109 S HN 0.824 nan 8.310 nan 0.000 0.523 110 G N 1.895 110.706 108.800 0.020 0.000 2.212 110 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.255 110 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.255 110 G C -0.257 174.636 174.900 -0.013 0.000 1.062 110 G CA 0.005 45.105 45.100 -0.000 0.000 0.815 110 G HN 0.464 nan 8.290 nan 0.000 0.497 111 Q N -0.365 119.429 119.800 -0.010 0.000 2.314 111 Q HA 0.577 4.916 4.340 -0.001 0.000 0.259 111 Q C 1.422 177.392 176.000 -0.049 0.000 0.951 111 Q CA 0.963 56.764 55.803 -0.004 0.000 0.909 111 Q CB 1.028 29.807 28.738 0.068 0.000 1.236 111 Q HN 1.638 nan 8.270 nan 0.000 0.444 112 G N 2.409 111.165 108.800 -0.074 0.000 2.458 112 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.237 112 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.237 112 G C -0.028 174.796 174.900 -0.125 0.000 1.113 112 G CA 0.532 45.568 45.100 -0.106 0.000 0.655 112 G HN 1.414 nan 8.290 nan 0.000 0.513 113 V N -2.348 117.472 119.914 -0.157 0.000 3.126 113 V HA 0.906 5.025 4.120 -0.001 0.000 0.314 113 V C 0.462 176.518 176.094 -0.063 0.000 1.138 113 V CA -0.125 62.085 62.300 -0.150 0.000 1.034 113 V CB 1.523 33.137 31.823 -0.347 0.000 1.075 113 V HN 0.665 nan 8.190 nan 0.000 0.442 114 S N 1.633 117.346 115.700 0.022 0.000 2.564 114 S HA 0.183 4.652 4.470 -0.001 0.000 0.278 114 S C 0.054 174.720 174.600 0.111 0.000 1.333 114 S CA -0.127 58.104 58.200 0.051 0.000 1.048 114 S CB 0.558 63.792 63.200 0.056 0.000 0.900 114 S HN 0.849 nan 8.310 nan 0.000 0.505 115 Q N 2.519 122.356 119.800 0.061 0.000 2.304 115 Q HA 0.001 4.340 4.340 -0.001 0.000 0.301 115 Q C -0.628 175.426 176.000 0.090 0.000 1.063 115 Q CA 0.771 56.610 55.803 0.061 0.000 0.947 115 Q CB 0.192 28.921 28.738 -0.016 0.000 1.201 115 Q HN 0.675 nan 8.270 nan 0.000 0.389 116 N N 2.677 121.448 118.700 0.119 0.000 2.875 116 N HA 0.079 4.818 4.740 -0.001 0.000 0.253 116 N C -0.245 175.269 175.510 0.007 0.000 1.296 116 N CA -0.062 53.011 53.050 0.039 0.000 0.816 116 N CB 0.797 39.281 38.487 -0.006 0.000 1.504 116 N HN 0.391 nan 8.380 nan 0.000 0.582 117 T N 1.504 116.043 114.554 -0.024 0.000 2.746 117 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 117 T C 1.611 176.302 174.700 -0.015 0.000 1.039 117 T CA 1.668 63.762 62.100 -0.010 0.000 1.142 117 T CB -0.150 68.696 68.868 -0.037 0.000 0.866 117 T HN 0.615 nan 8.240 nan 0.000 0.444 118 N N 1.140 119.808 118.700 -0.052 0.000 2.036 118 N HA -0.146 4.593 4.740 -0.001 0.000 0.195 118 N C 1.690 177.122 175.510 -0.130 0.000 1.037 118 N CA 1.624 54.630 53.050 -0.073 0.000 0.855 118 N CB -0.140 38.297 38.487 -0.083 0.000 1.033 118 N HN 0.342 nan 8.380 nan 0.000 0.423 119 K N -0.426 119.843 120.400 -0.219 0.000 2.097 119 K HA 0.015 4.335 4.320 -0.001 0.000 0.205 119 K C 2.082 178.591 176.600 -0.151 0.000 1.050 119 K CA 1.036 57.111 56.287 -0.353 0.000 0.938 119 K CB -0.217 31.790 32.500 -0.823 0.000 0.718 119 K HN 0.307 nan 8.250 nan 0.000 0.442 120 A N 1.286 124.089 122.820 -0.028 0.000 1.877 120 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 120 A C 2.021 179.546 177.584 -0.099 0.000 1.186 120 A CA 1.341 53.363 52.037 -0.025 0.000 0.620 120 A CB -0.545 18.532 19.000 0.129 0.000 0.822 120 A HN 0.098 nan 8.150 nan 0.000 0.443 121 L N -0.094 121.151 121.223 0.036 0.000 2.042 121 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 121 L C 2.688 179.572 176.870 0.023 0.000 1.076 121 L CA 2.314 57.212 54.840 0.095 0.000 0.749 121 L CB -0.970 41.132 42.059 0.072 0.000 0.893 121 L HN 0.662 nan 8.230 nan 0.000 0.432 122 Q N -1.336 118.402 119.800 -0.104 0.000 2.030 122 Q HA -0.255 4.085 4.340 -0.001 0.000 0.204 122 Q C 2.358 178.217 176.000 -0.234 0.000 0.986 122 Q CA 2.074 57.746 55.803 -0.219 0.000 0.843 122 Q CB -0.312 28.175 28.738 -0.418 0.000 0.904 122 Q HN 0.536 nan 8.270 nan 0.000 0.420 123 Y N -1.045 119.216 120.300 -0.065 0.000 2.242 123 Y HA -0.214 4.335 4.550 -0.001 0.000 0.291 123 Y C 2.017 177.919 175.900 0.003 0.000 1.137 123 Y CA 1.337 59.406 58.100 -0.052 0.000 1.181 123 Y CB -0.225 38.181 38.460 -0.089 0.000 0.989 123 Y HN 0.227 nan 8.280 nan 0.000 0.527 124 Y N -1.454 118.939 120.300 0.156 0.000 2.181 124 Y HA -0.315 4.235 4.550 -0.001 0.000 0.288 124 Y C 2.892 178.832 175.900 0.068 0.000 1.146 124 Y CA 0.958 59.120 58.100 0.104 0.000 1.164 124 Y CB -0.380 38.079 38.460 -0.001 0.000 0.982 124 Y HN 0.057 nan 8.280 nan 0.000 0.515 125 S N 0.218 116.031 115.700 0.189 0.000 2.370 125 S HA -0.255 4.214 4.470 -0.001 0.000 0.226 125 S C 2.061 176.742 174.600 0.136 0.000 1.033 125 S CA 1.763 60.045 58.200 0.136 0.000 1.011 125 S CB -0.283 62.984 63.200 0.111 0.000 0.852 125 S HN 0.420 nan 8.310 nan 0.000 0.457 126 K N 0.455 120.925 120.400 0.116 0.000 2.057 126 K HA 0.022 4.341 4.320 -0.001 0.000 0.206 126 K C 2.167 178.849 176.600 0.136 0.000 1.050 126 K CA 1.118 57.471 56.287 0.109 0.000 0.935 126 K CB -0.502 32.058 32.500 0.101 0.000 0.715 126 K HN 0.367 nan 8.250 nan 0.000 0.439 127 A N 0.847 123.780 122.820 0.188 0.000 1.908 127 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 127 A C 2.458 180.162 177.584 0.200 0.000 1.181 127 A CA 1.752 53.913 52.037 0.206 0.000 0.627 127 A CB -1.294 17.911 19.000 0.341 0.000 0.818 127 A HN 0.647 nan 8.150 nan 0.000 0.445 128 c N -0.334 118.377 118.600 0.184 0.000 2.446 128 c HA -0.091 4.478 4.570 -0.001 0.000 0.277 128 c C 2.210 176.370 174.090 0.117 0.000 1.275 128 c CA 1.422 57.835 56.329 0.140 0.000 1.727 128 c CB -1.299 41.301 42.510 0.150 0.000 2.010 128 c HN 0.632 nan 8.230 nan 0.000 0.486 129 D N 0.549 121.018 120.400 0.115 0.000 2.218 129 D HA -0.052 4.588 4.640 -0.001 0.000 0.204 129 D C 1.695 178.035 176.300 0.066 0.000 0.976 129 D CA 1.070 55.120 54.000 0.084 0.000 0.853 129 D CB -0.372 40.473 40.800 0.075 0.000 0.939 129 D HN 0.524 nan 8.370 nan 0.000 0.481 130 L N 0.020 121.286 121.223 0.072 0.000 2.645 130 L HA 0.040 4.379 4.340 -0.001 0.000 0.234 130 L C 0.150 177.051 176.870 0.051 0.000 1.165 130 L CA -0.036 54.834 54.840 0.049 0.000 0.944 130 L CB -0.019 42.061 42.059 0.035 0.000 1.149 130 L HN -0.144 nan 8.230 nan 0.000 0.446 131 K N -1.404 119.033 120.400 0.062 0.000 3.230 131 K HA -0.256 4.063 4.320 -0.001 0.000 0.285 131 K C -0.426 176.213 176.600 0.065 0.000 1.196 131 K CA 0.645 56.960 56.287 0.047 0.000 0.838 131 K CB -2.461 30.054 32.500 0.025 0.000 1.262 131 K HN 0.241 nan 8.250 nan 0.000 0.492 132 Y N 0.364 120.626 120.300 -0.063 0.000 2.535 132 Y HA 0.505 5.055 4.550 -0.001 0.000 0.349 132 Y C 1.552 177.386 175.900 -0.110 0.000 0.992 132 Y CA -0.592 57.440 58.100 -0.114 0.000 1.248 132 Y CB 0.006 38.384 38.460 -0.136 0.000 1.124 132 Y HN 0.179 nan 8.280 nan 0.000 0.520 133 A N 4.285 126.851 122.820 -0.424 0.000 1.896 133 A HA -0.258 4.062 4.320 -0.001 0.000 0.220 133 A C 2.172 179.507 177.584 -0.414 0.000 1.206 133 A CA 2.239 54.070 52.037 -0.344 0.000 0.647 133 A CB -0.386 18.436 19.000 -0.296 0.000 0.828 133 A HN 0.766 nan 8.150 nan 0.000 0.455 134 E N -0.781 118.960 120.200 -0.765 0.000 2.171 134 E HA -0.168 4.182 4.350 -0.001 0.000 0.197 134 E C 2.160 178.524 176.600 -0.393 0.000 0.997 134 E CA 1.162 57.182 56.400 -0.633 0.000 0.810 134 E CB -0.655 28.486 29.700 -0.931 0.000 0.738 134 E HN 0.634 nan 8.360 nan 0.000 0.467 135 G N 0.521 109.184 108.800 -0.229 0.000 2.404 135 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.215 135 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.215 135 G C 1.927 176.781 174.900 -0.077 0.000 1.174 135 G CA 0.990 46.180 45.100 0.150 0.000 0.780 135 G HN 0.325 nan 8.290 nan 0.000 0.537 136 c N 1.083 119.631 118.600 -0.086 0.000 2.429 136 c HA 0.178 4.747 4.570 -0.001 0.000 0.277 136 c C 3.527 177.476 174.090 -0.236 0.000 1.262 136 c CA 0.726 57.002 56.329 -0.088 0.000 1.733 136 c CB -1.018 41.508 42.510 0.027 0.000 2.010 136 c HN 0.556 nan 8.230 nan 0.000 0.483 137 A N 0.627 123.323 122.820 -0.206 0.000 1.902 137 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 137 A C 2.283 179.665 177.584 -0.337 0.000 1.181 137 A CA 2.246 54.167 52.037 -0.193 0.000 0.623 137 A CB -0.838 18.140 19.000 -0.038 0.000 0.818 137 A HN 0.538 nan 8.150 nan 0.000 0.443 138 S N -0.429 115.041 115.700 -0.382 0.000 2.370 138 S HA -0.120 4.349 4.470 -0.001 0.000 0.226 138 S C 1.793 176.008 174.600 -0.641 0.000 1.033 138 S CA 1.412 59.257 58.200 -0.592 0.000 1.011 138 S CB -0.332 62.230 63.200 -1.063 0.000 0.852 138 S HN 0.359 nan 8.310 nan 0.000 0.457 139 L N 1.562 122.402 121.223 -0.638 0.000 2.056 139 L HA 0.060 4.399 4.340 -0.001 0.000 0.207 139 L C 2.507 179.114 176.870 -0.438 0.000 1.078 139 L CA 1.675 56.151 54.840 -0.607 0.000 0.749 139 L CB -1.668 39.752 42.059 -1.064 0.000 0.901 139 L HN 0.378 nan 8.230 nan 0.000 0.433 140 G N -1.332 107.095 108.800 -0.622 0.000 2.422 140 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.218 140 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.218 140 G C 1.583 176.174 174.900 -0.515 0.000 1.146 140 G CA 0.655 45.246 45.100 -0.848 0.000 0.769 140 G HN 0.519 nan 8.290 nan 0.000 0.547 141 G N 0.768 109.340 108.800 -0.380 0.000 2.422 141 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.218 141 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.218 141 G C 1.727 176.624 174.900 -0.006 0.000 1.140 141 G CA 0.593 45.707 45.100 0.024 0.000 0.775 141 G HN 0.443 nan 8.290 nan 0.000 0.545 142 I N -0.887 119.592 120.570 -0.152 0.000 2.233 142 I HA -0.108 4.062 4.170 -0.001 0.000 0.243 142 I C 2.291 178.294 176.117 -0.189 0.000 1.093 142 I CA 0.943 62.136 61.300 -0.178 0.000 1.380 142 I CB -0.186 37.632 38.000 -0.303 0.000 1.067 142 I HN 0.143 nan 8.210 nan 0.000 0.413 143 Y N -0.638 119.649 120.300 -0.022 0.000 2.439 143 Y HA -0.200 4.349 4.550 -0.001 0.000 0.292 143 Y C 2.649 178.513 175.900 -0.059 0.000 1.130 143 Y CA 1.087 59.175 58.100 -0.020 0.000 1.254 143 Y CB -0.277 38.194 38.460 0.019 0.000 1.000 143 Y HN 0.268 nan 8.280 nan 0.000 0.554 144 H N 0.262 119.360 119.070 0.046 0.000 2.372 144 H HA -0.087 4.468 4.556 -0.001 0.000 0.301 144 H C 0.914 176.189 175.328 -0.089 0.000 1.065 144 H CA 1.703 57.747 56.048 -0.006 0.000 1.364 144 H CB 0.159 30.078 29.762 0.260 0.000 1.406 144 H HN 0.292 nan 8.280 nan 0.000 0.521 145 D N -0.001 120.524 120.400 0.209 0.000 2.249 145 D HA 0.036 4.676 4.640 -0.001 0.000 0.205 145 D C 1.295 177.600 176.300 0.008 0.000 0.962 145 D CA 1.015 55.099 54.000 0.140 0.000 0.860 145 D CB -0.419 40.469 40.800 0.147 0.000 0.955 145 D HN 0.558 nan 8.370 nan 0.000 0.505 146 G N 1.566 110.346 108.800 -0.034 0.000 2.356 146 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.296 146 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.296 146 G C 0.916 175.804 174.900 -0.021 0.000 1.022 146 G CA 0.815 45.884 45.100 -0.052 0.000 0.961 146 G HN 0.337 nan 8.290 nan 0.000 0.510 147 K N -1.001 119.400 120.400 0.002 0.000 2.168 147 K HA 0.207 4.526 4.320 -0.001 0.000 0.201 147 K C 2.429 179.026 176.600 -0.006 0.000 1.049 147 K CA 1.253 57.549 56.287 0.015 0.000 0.974 147 K CB 0.199 32.731 32.500 0.052 0.000 0.792 147 K HN 0.742 nan 8.250 nan 0.000 0.463 148 V N -1.309 118.599 119.914 -0.010 0.000 3.660 148 V HA 0.155 4.274 4.120 -0.001 0.000 0.276 148 V C 0.538 176.600 176.094 -0.054 0.000 1.317 148 V CA -0.433 61.842 62.300 -0.042 0.000 1.097 148 V CB -0.140 31.653 31.823 -0.050 0.000 0.863 148 V HN 0.010 nan 8.190 nan 0.000 0.438 149 V N -4.303 115.569 119.914 -0.069 0.000 3.181 149 V HA 0.649 4.768 4.120 -0.001 0.000 0.308 149 V C -0.191 175.887 176.094 -0.028 0.000 1.214 149 V CA -0.402 61.859 62.300 -0.067 0.000 1.053 149 V CB 1.156 32.873 31.823 -0.176 0.000 1.069 149 V HN 0.081 nan 8.190 nan 0.000 0.441 150 T N 2.220 116.787 114.554 0.021 0.000 2.834 150 T HA 0.303 4.652 4.350 -0.001 0.000 0.298 150 T C 0.327 175.048 174.700 0.035 0.000 0.966 150 T CA 0.130 62.246 62.100 0.026 0.000 1.141 150 T CB 0.091 68.984 68.868 0.042 0.000 0.905 150 T HN 0.870 nan 8.240 nan 0.000 0.535 151 R N 2.669 123.147 120.500 -0.036 0.000 2.583 151 R HA -0.003 4.337 4.340 -0.001 0.000 0.274 151 R C -0.427 175.813 176.300 -0.099 0.000 0.998 151 R CA 0.470 56.492 56.100 -0.131 0.000 1.081 151 R CB 0.270 30.405 30.300 -0.275 0.000 0.940 151 R HN 0.569 nan 8.270 nan 0.000 0.413 152 D N 4.859 125.196 120.400 -0.104 0.000 2.381 152 D HA 0.067 4.707 4.640 -0.001 0.000 0.245 152 D C 0.154 176.425 176.300 -0.048 0.000 1.297 152 D CA -0.367 53.610 54.000 -0.038 0.000 0.931 152 D CB 0.200 41.018 40.800 0.030 0.000 1.334 152 D HN 0.505 nan 8.370 nan 0.000 0.535 153 F N 1.293 121.258 119.950 0.025 0.000 2.202 153 F HA -0.143 4.383 4.527 -0.001 0.000 0.301 153 F C 2.541 178.348 175.800 0.011 0.000 1.082 153 F CA 0.663 58.673 58.000 0.017 0.000 1.313 153 F CB 0.237 39.222 39.000 -0.025 0.000 1.024 153 F HN 0.199 nan 8.300 nan 0.000 0.495 154 K N 1.166 121.654 120.400 0.147 0.000 2.009 154 K HA -0.169 4.151 4.320 -0.001 0.000 0.210 154 K C 1.919 178.502 176.600 -0.029 0.000 1.049 154 K CA 1.561 57.871 56.287 0.039 0.000 0.929 154 K CB -0.358 32.140 32.500 -0.003 0.000 0.714 154 K HN 0.237 nan 8.250 nan 0.000 0.440 155 K N -0.109 120.237 120.400 -0.090 0.000 2.097 155 K HA -0.047 4.272 4.320 -0.001 0.000 0.205 155 K C 2.117 178.714 176.600 -0.005 0.000 1.050 155 K CA 0.997 57.166 56.287 -0.196 0.000 0.938 155 K CB -0.100 32.101 32.500 -0.497 0.000 0.718 155 K HN 0.135 nan 8.250 nan 0.000 0.442 156 A N 1.048 123.948 122.820 0.134 0.000 1.940 156 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 156 A C 2.336 180.085 177.584 0.275 0.000 1.176 156 A CA 1.444 53.633 52.037 0.252 0.000 0.631 156 A CB -0.621 18.631 19.000 0.421 0.000 0.814 156 A HN 0.070 nan 8.150 nan 0.000 0.446 157 V N 0.126 120.149 119.914 0.181 0.000 2.358 157 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 157 V C 2.413 178.520 176.094 0.022 0.000 1.047 157 V CA 2.238 64.589 62.300 0.084 0.000 1.035 157 V CB -0.841 30.955 31.823 -0.044 0.000 0.658 157 V HN 0.657 nan 8.190 nan 0.000 0.452 158 E N -0.847 119.312 120.200 -0.068 0.000 2.058 158 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 158 E C 2.154 178.653 176.600 -0.169 0.000 0.997 158 E CA 1.891 58.188 56.400 -0.172 0.000 0.801 158 E CB -0.294 29.206 29.700 -0.332 0.000 0.746 158 E HN 0.714 nan 8.360 nan 0.000 0.450 159 Y N -0.453 119.795 120.300 -0.087 0.000 2.263 159 Y HA -0.127 4.422 4.550 -0.001 0.000 0.292 159 Y C 2.049 177.866 175.900 -0.138 0.000 1.130 159 Y CA 0.694 58.707 58.100 -0.146 0.000 1.179 159 Y CB -0.107 38.211 38.460 -0.237 0.000 0.998 159 Y HN 0.006 nan 8.280 nan 0.000 0.532 160 F N -0.758 119.268 119.950 0.127 0.000 2.293 160 F HA -0.202 4.324 4.527 -0.001 0.000 0.300 160 F C 2.268 178.074 175.800 0.011 0.000 1.086 160 F CA 1.042 59.068 58.000 0.044 0.000 1.375 160 F CB -0.282 38.727 39.000 0.015 0.000 1.045 160 F HN -0.054 nan 8.300 nan 0.000 0.516 161 T N -0.196 114.456 114.554 0.164 0.000 2.821 161 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 161 T C 1.859 176.605 174.700 0.076 0.000 1.046 161 T CA 1.124 63.282 62.100 0.097 0.000 1.139 161 T CB -0.120 68.779 68.868 0.052 0.000 0.871 161 T HN 0.210 nan 8.240 nan 0.000 0.454 162 K N 1.170 121.608 120.400 0.064 0.000 2.057 162 K HA 0.096 4.415 4.320 -0.001 0.000 0.206 162 K C 2.698 179.329 176.600 0.051 0.000 1.050 162 K CA 1.084 57.401 56.287 0.051 0.000 0.935 162 K CB -0.253 32.285 32.500 0.063 0.000 0.715 162 K HN 0.251 nan 8.250 nan 0.000 0.439 163 A N 1.167 124.031 122.820 0.074 0.000 1.877 163 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 163 A C 2.421 180.033 177.584 0.045 0.000 1.186 163 A CA 1.690 53.757 52.037 0.050 0.000 0.620 163 A CB -1.171 17.894 19.000 0.109 0.000 0.822 163 A HN 0.530 nan 8.150 nan 0.000 0.443 164 c N -0.240 118.408 118.600 0.080 0.000 2.446 164 c HA -0.093 4.477 4.570 -0.001 0.000 0.277 164 c C 2.175 176.284 174.090 0.031 0.000 1.275 164 c CA 1.398 57.759 56.329 0.052 0.000 1.727 164 c CB -1.331 41.217 42.510 0.064 0.000 2.010 164 c HN 0.622 nan 8.230 nan 0.000 0.486 165 D N 0.444 120.864 120.400 0.033 0.000 2.263 165 D HA -0.042 4.598 4.640 -0.001 0.000 0.208 165 D C 1.586 177.889 176.300 0.005 0.000 0.971 165 D CA 1.029 55.041 54.000 0.020 0.000 0.867 165 D CB -0.273 40.540 40.800 0.021 0.000 0.929 165 D HN 0.545 nan 8.370 nan 0.000 0.492 166 L N 0.164 121.385 121.223 -0.003 0.000 2.653 166 L HA 0.158 4.497 4.340 -0.001 0.000 0.232 166 L C -0.019 176.827 176.870 -0.040 0.000 1.169 166 L CA -0.018 54.806 54.840 -0.026 0.000 0.951 166 L CB -0.545 41.487 42.059 -0.045 0.000 1.181 166 L HN -0.001 nan 8.230 nan 0.000 0.460 167 N N 0.102 118.789 118.700 -0.022 0.000 2.776 167 N HA -0.194 4.546 4.740 -0.001 0.000 0.249 167 N C -0.080 175.409 175.510 -0.036 0.000 1.111 167 N CA 0.330 53.366 53.050 -0.023 0.000 0.711 167 N CB -0.697 37.775 38.487 -0.025 0.000 1.065 167 N HN 0.338 nan 8.380 nan 0.000 0.556 168 D N 0.304 120.683 120.400 -0.035 0.000 2.393 168 D HA 0.208 4.848 4.640 -0.001 0.000 0.232 168 D C 1.454 177.746 176.300 -0.013 0.000 1.192 168 D CA 0.467 54.441 54.000 -0.043 0.000 0.882 168 D CB 0.600 41.371 40.800 -0.048 0.000 1.038 168 D HN 0.327 nan 8.370 nan 0.000 0.499 169 G N 4.072 112.864 108.800 -0.012 0.000 2.599 169 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.219 169 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.219 169 G C 1.271 176.174 174.900 0.004 0.000 1.193 169 G CA 1.092 46.195 45.100 0.004 0.000 0.778 169 G HN 0.555 nan 8.290 nan 0.000 0.589 170 D N 0.333 120.729 120.400 -0.007 0.000 2.149 170 D HA -0.015 4.624 4.640 -0.001 0.000 0.198 170 D C 2.591 178.850 176.300 -0.068 0.000 0.990 170 D CA 1.675 55.661 54.000 -0.023 0.000 0.839 170 D CB -0.774 40.014 40.800 -0.021 0.000 0.948 170 D HN 0.241 nan 8.370 nan 0.000 0.460 171 G N -0.330 108.460 108.800 -0.017 0.000 2.421 171 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.216 171 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.216 171 G C 1.998 176.844 174.900 -0.089 0.000 1.171 171 G CA 1.070 46.176 45.100 0.012 0.000 0.775 171 G HN 0.421 nan 8.290 nan 0.000 0.543 172 c N 0.458 119.039 118.600 -0.031 0.000 2.413 172 c HA -0.030 4.539 4.570 -0.001 0.000 0.276 172 c C 3.242 177.269 174.090 -0.105 0.000 1.248 172 c CA 1.521 57.827 56.329 -0.039 0.000 1.742 172 c CB -1.094 41.417 42.510 0.002 0.000 2.017 172 c HN 0.441 nan 8.230 nan 0.000 0.481 173 T N 1.366 115.889 114.554 -0.052 0.000 2.708 173 T HA -0.095 4.254 4.350 -0.001 0.000 0.266 173 T C 1.639 176.278 174.700 -0.102 0.000 1.037 173 T CA 1.425 63.545 62.100 0.033 0.000 1.146 173 T CB -0.268 68.680 68.868 0.133 0.000 0.865 173 T HN 0.486 nan 8.240 nan 0.000 0.435 174 I N 0.706 121.117 120.570 -0.266 0.000 2.226 174 I HA -0.137 4.033 4.170 -0.001 0.000 0.245 174 I C 2.353 178.220 176.117 -0.417 0.000 1.100 174 I CA 0.858 61.891 61.300 -0.445 0.000 1.374 174 I CB -0.414 36.994 38.000 -0.987 0.000 1.057 174 I HN 0.181 nan 8.210 nan 0.000 0.413 175 L N 1.430 122.407 121.223 -0.410 0.000 2.042 175 L HA -0.110 4.230 4.340 -0.001 0.000 0.210 175 L C 2.330 179.052 176.870 -0.247 0.000 1.076 175 L CA 2.245 56.926 54.840 -0.266 0.000 0.749 175 L CB -1.235 40.758 42.059 -0.111 0.000 0.893 175 L HN 0.189 nan 8.230 nan 0.000 0.432 176 G N -1.103 107.476 108.800 -0.367 0.000 2.446 176 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.217 176 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.217 176 G C 1.632 176.269 174.900 -0.438 0.000 1.168 176 G CA 1.231 45.902 45.100 -0.715 0.000 0.771 176 G HN 0.614 nan 8.290 nan 0.000 0.551 177 S N 0.472 116.046 115.700 -0.209 0.000 2.399 177 S HA 0.029 4.498 4.470 -0.001 0.000 0.231 177 S C 2.342 176.941 174.600 -0.002 0.000 1.022 177 S CA 1.099 59.331 58.200 0.052 0.000 0.983 177 S CB -0.333 62.932 63.200 0.107 0.000 0.803 177 S HN 0.310 nan 8.310 nan 0.000 0.480 178 L N -0.866 120.310 121.223 -0.078 0.000 2.072 178 L HA -0.006 4.333 4.340 -0.001 0.000 0.205 178 L C 2.595 179.398 176.870 -0.112 0.000 1.079 178 L CA 1.333 56.110 54.840 -0.104 0.000 0.752 178 L CB -0.693 41.286 42.059 -0.133 0.000 0.906 178 L HN 0.235 nan 8.230 nan 0.000 0.436 179 Y N -0.018 120.233 120.300 -0.082 0.000 2.200 179 Y HA -0.273 4.276 4.550 -0.001 0.000 0.290 179 Y C 2.590 178.452 175.900 -0.064 0.000 1.137 179 Y CA 1.388 59.440 58.100 -0.079 0.000 1.163 179 Y CB -0.487 37.907 38.460 -0.110 0.000 0.988 179 Y HN 0.255 nan 8.280 nan 0.000 0.518 180 D N -0.250 120.220 120.400 0.116 0.000 2.117 180 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 180 D C 2.079 178.402 176.300 0.038 0.000 0.987 180 D CA 1.347 55.396 54.000 0.082 0.000 0.829 180 D CB 0.071 40.948 40.800 0.129 0.000 0.961 180 D HN 0.324 nan 8.370 nan 0.000 0.460 181 A N -0.230 122.595 122.820 0.009 0.000 2.123 181 A HA 0.297 4.616 4.320 -0.001 0.000 0.214 181 A C 1.684 179.227 177.584 -0.069 0.000 1.152 181 A CA 1.328 53.342 52.037 -0.040 0.000 0.728 181 A CB -0.309 18.644 19.000 -0.078 0.000 0.814 181 A HN 0.426 nan 8.150 nan 0.000 0.464 182 G N -0.323 108.447 108.800 -0.050 0.000 2.225 182 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.264 182 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.264 182 G C -0.028 174.797 174.900 -0.125 0.000 1.060 182 G CA 0.228 45.298 45.100 -0.050 0.000 0.833 182 G HN 0.641 nan 8.290 nan 0.000 0.498 183 R N -0.594 119.781 120.500 -0.209 0.000 2.295 183 R HA 0.540 4.879 4.340 -0.001 0.000 0.324 183 R C 1.352 177.553 176.300 -0.165 0.000 0.968 183 R CA -0.011 55.870 56.100 -0.365 0.000 0.837 183 R CB 1.465 31.236 30.300 -0.882 0.000 1.133 183 R HN 1.187 nan 8.270 nan 0.000 0.450 184 G N 1.271 110.046 108.800 -0.041 0.000 2.184 184 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.264 184 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.264 184 G C 0.198 175.094 174.900 -0.007 0.000 0.975 184 G CA 0.867 46.002 45.100 0.058 0.000 0.642 184 G HN 0.706 nan 8.290 nan 0.000 0.536 185 T N -0.697 113.836 114.554 -0.034 0.000 2.893 185 T HA 0.531 4.880 4.350 -0.001 0.000 0.337 185 T C -3.131 171.581 174.700 0.021 0.000 1.587 185 T CA -0.290 61.804 62.100 -0.010 0.000 1.066 185 T CB 1.744 70.579 68.868 -0.055 0.000 1.414 185 T HN -0.012 nan 8.240 nan 0.000 0.488 186 P HA 0.189 nan 4.420 nan 0.000 0.265 186 P C -0.866 176.478 177.300 0.074 0.000 1.193 186 P CA -0.166 62.961 63.100 0.046 0.000 0.765 186 P CB 0.287 32.012 31.700 0.042 0.000 0.823 187 K N 3.443 123.866 120.400 0.037 0.000 2.436 187 K HA 0.010 4.330 4.320 -0.001 0.000 0.282 187 K C -0.446 176.176 176.600 0.037 0.000 1.044 187 K CA 0.551 56.863 56.287 0.041 0.000 1.028 187 K CB -0.003 32.503 32.500 0.011 0.000 0.919 187 K HN 0.385 nan 8.250 nan 0.000 0.474 188 D N 5.612 126.041 120.400 0.048 0.000 2.386 188 D HA 0.098 4.737 4.640 -0.001 0.000 0.247 188 D C 0.501 176.758 176.300 -0.072 0.000 1.336 188 D CA -0.481 53.498 54.000 -0.036 0.000 0.976 188 D CB 1.161 41.902 40.800 -0.099 0.000 1.257 188 D HN 0.391 nan 8.370 nan 0.000 0.570 189 L N 3.515 124.703 121.223 -0.058 0.000 2.131 189 L HA -0.036 4.304 4.340 -0.001 0.000 0.210 189 L C 2.423 179.226 176.870 -0.110 0.000 1.092 189 L CA 1.346 56.151 54.840 -0.060 0.000 0.759 189 L CB -0.439 41.591 42.059 -0.049 0.000 0.903 189 L HN 0.416 nan 8.230 nan 0.000 0.435 190 K N -0.210 120.107 120.400 -0.138 0.000 2.057 190 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 190 K C 2.067 178.536 176.600 -0.219 0.000 1.050 190 K CA 1.226 57.417 56.287 -0.160 0.000 0.935 190 K CB 0.098 32.516 32.500 -0.138 0.000 0.715 190 K HN 0.220 nan 8.250 nan 0.000 0.439 191 K N -0.015 120.182 120.400 -0.339 0.000 2.103 191 K HA -0.044 4.275 4.320 -0.001 0.000 0.204 191 K C 2.122 178.424 176.600 -0.497 0.000 1.052 191 K CA 0.945 56.877 56.287 -0.592 0.000 0.945 191 K CB -0.049 31.727 32.500 -1.206 0.000 0.722 191 K HN 0.163 nan 8.250 nan 0.000 0.443 192 A N 1.579 124.218 122.820 -0.301 0.000 1.883 192 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 192 A C 2.101 179.601 177.584 -0.140 0.000 1.186 192 A CA 1.315 53.260 52.037 -0.152 0.000 0.624 192 A CB -0.576 18.421 19.000 -0.004 0.000 0.822 192 A HN 0.251 nan 8.150 nan 0.000 0.444 193 L N -0.248 120.947 121.223 -0.047 0.000 2.046 193 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 193 L C 2.627 179.497 176.870 0.000 0.000 1.077 193 L CA 2.215 57.062 54.840 0.012 0.000 0.747 193 L CB -0.872 41.099 42.059 -0.146 0.000 0.896 193 L HN 0.344 nan 8.230 nan 0.000 0.432 194 A N -1.316 121.459 122.820 -0.075 0.000 1.902 194 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 194 A C 2.374 179.941 177.584 -0.028 0.000 1.181 194 A CA 2.046 54.053 52.037 -0.051 0.000 0.623 194 A CB -0.992 17.948 19.000 -0.100 0.000 0.818 194 A HN 0.548 nan 8.150 nan 0.000 0.443 195 S N -1.256 114.396 115.700 -0.080 0.000 2.348 195 S HA -0.167 4.303 4.470 -0.001 0.000 0.221 195 S C 1.827 176.407 174.600 -0.032 0.000 1.033 195 S CA 1.563 59.718 58.200 -0.074 0.000 1.010 195 S CB -0.673 62.452 63.200 -0.124 0.000 0.891 195 S HN 0.691 nan 8.310 nan 0.000 0.442 196 Y N 1.581 121.894 120.300 0.022 0.000 2.165 196 Y HA -0.186 4.363 4.550 -0.001 0.000 0.286 196 Y C 2.622 178.542 175.900 0.032 0.000 1.155 196 Y CA 0.906 59.020 58.100 0.022 0.000 1.164 196 Y CB -0.238 38.227 38.460 0.009 0.000 0.978 196 Y HN 0.184 nan 8.280 nan 0.000 0.513 197 D N 0.191 120.707 120.400 0.194 0.000 2.117 197 D HA -0.179 4.460 4.640 -0.001 0.000 0.197 197 D C 2.023 178.380 176.300 0.094 0.000 0.987 197 D CA 1.270 55.354 54.000 0.140 0.000 0.829 197 D CB -0.156 40.722 40.800 0.131 0.000 0.961 197 D HN 0.202 nan 8.370 nan 0.000 0.460 198 K N 0.114 120.556 120.400 0.070 0.000 2.057 198 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 198 K C 1.963 178.595 176.600 0.054 0.000 1.050 198 K CA 1.210 57.525 56.287 0.048 0.000 0.935 198 K CB -0.076 32.442 32.500 0.030 0.000 0.715 198 K HN 0.030 nan 8.250 nan 0.000 0.439 199 A N 0.750 123.614 122.820 0.072 0.000 1.940 199 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 199 A C 2.431 180.062 177.584 0.079 0.000 1.176 199 A CA 1.724 53.807 52.037 0.077 0.000 0.631 199 A CB -1.244 17.826 19.000 0.116 0.000 0.814 199 A HN 0.644 nan 8.150 nan 0.000 0.446 200 c N -0.316 118.340 118.600 0.094 0.000 2.446 200 c HA -0.089 4.481 4.570 -0.001 0.000 0.277 200 c C 2.196 176.318 174.090 0.054 0.000 1.275 200 c CA 1.390 57.766 56.329 0.079 0.000 1.727 200 c CB -1.265 41.297 42.510 0.086 0.000 2.010 200 c HN 0.631 nan 8.230 nan 0.000 0.486 201 D N 0.580 121.009 120.400 0.048 0.000 2.218 201 D HA -0.054 4.586 4.640 -0.001 0.000 0.204 201 D C 1.708 178.024 176.300 0.027 0.000 0.976 201 D CA 1.072 55.091 54.000 0.032 0.000 0.853 201 D CB -0.372 40.444 40.800 0.027 0.000 0.939 201 D HN 0.527 nan 8.370 nan 0.000 0.481 202 L N 0.557 121.798 121.223 0.029 0.000 2.645 202 L HA 0.033 4.372 4.340 -0.001 0.000 0.235 202 L C 0.309 177.192 176.870 0.022 0.000 1.150 202 L CA 0.048 54.900 54.840 0.021 0.000 0.911 202 L CB -0.105 41.965 42.059 0.017 0.000 1.077 202 L HN -0.142 nan 8.230 nan 0.000 0.438 203 K N -0.471 119.946 120.400 0.029 0.000 3.281 203 K HA -0.230 4.089 4.320 -0.001 0.000 0.295 203 K C -0.097 176.524 176.600 0.035 0.000 1.233 203 K CA 0.765 57.071 56.287 0.030 0.000 0.866 203 K CB -2.001 30.512 32.500 0.021 0.000 1.265 203 K HN 0.422 nan 8.250 nan 0.000 0.482 204 D N 0.835 121.262 120.400 0.045 0.000 2.411 204 D HA 0.211 4.850 4.640 -0.001 0.000 0.225 204 D C 1.283 177.624 176.300 0.068 0.000 1.156 204 D CA 0.523 54.553 54.000 0.050 0.000 0.874 204 D CB 0.856 41.688 40.800 0.055 0.000 1.034 204 D HN 0.164 nan 8.370 nan 0.000 0.502 205 S N 3.346 119.081 115.700 0.058 0.000 2.374 205 S HA -0.121 4.349 4.470 -0.001 0.000 0.227 205 S C -0.744 173.919 174.600 0.106 0.000 1.037 205 S CA 0.712 58.956 58.200 0.073 0.000 1.024 205 S CB -0.951 62.275 63.200 0.043 0.000 0.861 205 S HN 0.430 nan 8.310 nan 0.000 0.456 206 P HA 0.045 nan 4.420 nan 0.000 0.218 206 P C 1.805 179.192 177.300 0.145 0.000 1.148 206 P CA 1.578 64.749 63.100 0.117 0.000 0.822 206 P CB -0.690 31.057 31.700 0.078 0.000 0.784 207 G N -1.004 107.881 108.800 0.141 0.000 2.402 207 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.216 207 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.216 207 G C 1.544 176.510 174.900 0.110 0.000 1.162 207 G CA 0.720 45.925 45.100 0.174 0.000 0.777 207 G HN 0.236 nan 8.290 nan 0.000 0.539 208 c N -0.039 118.635 118.600 0.124 0.000 2.425 208 c HA 0.030 4.599 4.570 -0.001 0.000 0.277 208 c C 2.383 176.552 174.090 0.131 0.000 1.280 208 c CA 0.528 56.924 56.329 0.112 0.000 1.744 208 c CB -1.197 41.384 42.510 0.118 0.000 1.989 208 c HN 0.437 nan 8.230 nan 0.000 0.491 209 F N 2.858 122.823 119.950 0.026 0.000 2.046 209 F HA -0.142 4.385 4.527 -0.001 0.000 0.297 209 F C 2.286 178.072 175.800 -0.023 0.000 1.123 209 F CA 1.906 59.950 58.000 0.073 0.000 1.199 209 F CB -0.835 38.190 39.000 0.043 0.000 0.972 209 F HN 0.208 nan 8.300 nan 0.000 0.474 210 N N 0.701 119.226 118.700 -0.291 0.000 2.149 210 N HA -0.183 4.557 4.740 -0.001 0.000 0.188 210 N C 1.979 177.195 175.510 -0.489 0.000 1.019 210 N CA 1.468 54.129 53.050 -0.649 0.000 0.857 210 N CB -0.713 37.014 38.487 -1.267 0.000 0.997 210 N HN 0.441 nan 8.380 nan 0.000 0.426 211 A N 0.897 123.557 122.820 -0.267 0.000 1.902 211 A HA -0.025 4.295 4.320 -0.001 0.000 0.217 211 A C 2.420 179.985 177.584 -0.032 0.000 1.181 211 A CA 1.945 53.955 52.037 -0.045 0.000 0.623 211 A CB -1.181 17.883 19.000 0.106 0.000 0.818 211 A HN 0.363 nan 8.150 nan 0.000 0.443 212 G N -0.223 108.458 108.800 -0.198 0.000 2.418 212 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.217 212 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.217 212 G C 1.438 176.112 174.900 -0.377 0.000 1.158 212 G CA 1.118 45.901 45.100 -0.528 0.000 0.771 212 G HN 0.710 nan 8.290 nan 0.000 0.545 213 N N -0.001 118.532 118.700 -0.277 0.000 2.069 213 N HA -0.103 4.636 4.740 -0.001 0.000 0.191 213 N C 2.380 177.833 175.510 -0.094 0.000 1.031 213 N CA 1.348 54.291 53.050 -0.178 0.000 0.852 213 N CB -0.210 37.992 38.487 -0.475 0.000 1.018 213 N HN 0.275 nan 8.380 nan 0.000 0.423 214 M N -0.455 119.048 119.600 -0.161 0.000 2.159 214 M HA -0.181 4.298 4.480 -0.001 0.000 0.263 214 M C 1.465 177.716 176.300 -0.081 0.000 1.063 214 M CA 1.448 56.667 55.300 -0.134 0.000 1.110 214 M CB -0.340 32.143 32.600 -0.194 0.000 1.374 214 M HN 0.226 nan 8.290 nan 0.000 0.411 215 Y N -1.014 119.262 120.300 -0.041 0.000 2.352 215 Y HA -0.201 4.349 4.550 -0.001 0.000 0.292 215 Y C 2.652 178.557 175.900 0.008 0.000 1.136 215 Y CA 1.375 59.449 58.100 -0.045 0.000 1.227 215 Y CB -0.530 37.875 38.460 -0.092 0.000 0.991 215 Y HN 0.331 nan 8.280 nan 0.000 0.545 216 H N -1.570 117.617 119.070 0.196 0.000 2.482 216 H HA -0.031 4.525 4.556 -0.001 0.000 0.286 216 H C 0.757 176.226 175.328 0.233 0.000 1.017 216 H CA 1.351 57.577 56.048 0.298 0.000 1.322 216 H CB 0.251 30.289 29.762 0.460 0.000 1.426 216 H HN 0.353 nan 8.280 nan 0.000 0.546 217 H N -0.937 118.233 119.070 0.166 0.000 2.586 217 H HA 0.249 4.805 4.556 -0.001 0.000 0.273 217 H C 1.189 176.503 175.328 -0.022 0.000 0.997 217 H CA 0.499 56.603 56.048 0.093 0.000 1.177 217 H CB 0.461 30.280 29.762 0.094 0.000 1.471 217 H HN 0.488 nan 8.280 nan 0.000 0.538 218 G N 1.385 110.206 108.800 0.034 0.000 2.272 218 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.280 218 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.280 218 G C -0.422 174.452 174.900 -0.043 0.000 1.067 218 G CA 0.045 45.117 45.100 -0.048 0.000 0.902 218 G HN 0.495 nan 8.290 nan 0.000 0.500 219 E N -0.698 119.470 120.200 -0.054 0.000 2.145 219 E HA 0.525 4.874 4.350 -0.001 0.000 0.270 219 E C 1.147 177.667 176.600 -0.134 0.000 0.906 219 E CA -0.365 55.995 56.400 -0.067 0.000 0.761 219 E CB 1.326 31.004 29.700 -0.037 0.000 1.116 219 E HN 1.176 nan 8.360 nan 0.000 0.408 220 G N 2.355 111.084 108.800 -0.118 0.000 2.199 220 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.254 220 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.254 220 G C 0.169 174.961 174.900 -0.181 0.000 0.982 220 G CA 0.026 45.038 45.100 -0.145 0.000 0.632 220 G HN 0.939 nan 8.290 nan 0.000 0.529 221 A N -1.416 121.292 122.820 -0.187 0.000 2.567 221 A HA 0.867 5.187 4.320 -0.001 0.000 0.291 221 A C 0.114 177.630 177.584 -0.114 0.000 1.048 221 A CA 0.715 52.654 52.037 -0.163 0.000 0.661 221 A CB -0.005 18.837 19.000 -0.263 0.000 1.288 221 A HN 1.935 nan 8.150 nan 0.000 0.424 222 T N 0.613 115.128 114.554 -0.064 0.000 2.940 222 T HA 0.334 4.683 4.350 -0.001 0.000 0.309 222 T C 0.143 174.805 174.700 -0.065 0.000 1.056 222 T CA -0.218 61.846 62.100 -0.061 0.000 1.137 222 T CB 0.059 68.898 68.868 -0.048 0.000 0.976 222 T HN 0.569 nan 8.240 nan 0.000 0.547 223 K N 3.111 123.436 120.400 -0.125 0.000 2.530 223 K HA -0.035 4.284 4.320 -0.001 0.000 0.280 223 K C 0.056 176.514 176.600 -0.237 0.000 1.004 223 K CA 0.337 56.489 56.287 -0.225 0.000 1.071 223 K CB 0.022 32.303 32.500 -0.365 0.000 0.876 223 K HN 0.704 nan 8.250 nan 0.000 0.487 224 N N 4.035 122.612 118.700 -0.204 0.000 2.701 224 N HA 0.077 4.817 4.740 -0.001 0.000 0.258 224 N C 0.054 175.509 175.510 -0.092 0.000 1.262 224 N CA -0.248 52.717 53.050 -0.142 0.000 0.780 224 N CB 0.226 38.713 38.487 0.000 0.000 1.380 224 N HN 0.201 nan 8.380 nan 0.000 0.548 225 F N 1.681 121.606 119.950 -0.042 0.000 2.202 225 F HA -0.065 4.461 4.527 -0.001 0.000 0.301 225 F C 2.375 178.153 175.800 -0.036 0.000 1.082 225 F CA 0.954 58.936 58.000 -0.031 0.000 1.313 225 F CB -0.083 38.895 39.000 -0.036 0.000 1.024 225 F HN 0.469 nan 8.300 nan 0.000 0.495 226 K N 0.434 120.899 120.400 0.108 0.000 2.002 226 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 226 K C 1.997 178.550 176.600 -0.079 0.000 1.048 226 K CA 1.671 57.967 56.287 0.016 0.000 0.930 226 K CB -0.052 32.438 32.500 -0.017 0.000 0.714 226 K HN 0.066 nan 8.250 nan 0.000 0.438 227 E N 0.480 120.561 120.200 -0.198 0.000 2.077 227 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 227 E C 2.033 178.403 176.600 -0.384 0.000 0.989 227 E CA 1.210 57.341 56.400 -0.448 0.000 0.800 227 E CB -0.392 28.701 29.700 -1.012 0.000 0.746 227 E HN 0.464 nan 8.360 nan 0.000 0.452 228 A N 1.438 124.128 122.820 -0.216 0.000 1.940 228 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 228 A C 2.400 179.848 177.584 -0.227 0.000 1.176 228 A CA 1.150 53.054 52.037 -0.223 0.000 0.631 228 A CB -0.761 18.270 19.000 0.051 0.000 0.814 228 A HN 0.186 nan 8.150 nan 0.000 0.446 229 L N -1.014 120.203 121.223 -0.010 0.000 2.017 229 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 229 L C 3.128 180.011 176.870 0.021 0.000 1.073 229 L CA 1.194 56.077 54.840 0.072 0.000 0.745 229 L CB -0.490 41.607 42.059 0.063 0.000 0.894 229 L HN 0.473 nan 8.230 nan 0.000 0.432 230 A N -0.391 122.397 122.820 -0.053 0.000 1.902 230 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 230 A C 2.331 179.890 177.584 -0.042 0.000 1.181 230 A CA 1.148 53.155 52.037 -0.051 0.000 0.623 230 A CB -0.357 18.588 19.000 -0.092 0.000 0.818 230 A HN 0.268 nan 8.150 nan 0.000 0.443 231 R N -1.027 119.407 120.500 -0.111 0.000 2.070 231 R HA -0.136 4.203 4.340 -0.001 0.000 0.233 231 R C 2.047 178.365 176.300 0.031 0.000 1.137 231 R CA 1.865 57.913 56.100 -0.087 0.000 0.945 231 R CB -1.176 29.008 30.300 -0.194 0.000 0.845 231 R HN 0.774 nan 8.270 nan 0.000 0.430 232 Y N 1.622 121.956 120.300 0.055 0.000 2.207 232 Y HA -0.271 4.278 4.550 -0.001 0.000 0.287 232 Y C 2.955 178.884 175.900 0.049 0.000 1.156 232 Y CA 1.168 59.311 58.100 0.071 0.000 1.182 232 Y CB -0.199 38.290 38.460 0.049 0.000 0.979 232 Y HN 0.251 nan 8.280 nan 0.000 0.521 233 S N 0.272 116.081 115.700 0.181 0.000 2.356 233 S HA -0.192 4.277 4.470 -0.001 0.000 0.223 233 S C 1.738 176.386 174.600 0.081 0.000 1.032 233 S CA 1.153 59.413 58.200 0.100 0.000 1.005 233 S CB -0.373 62.862 63.200 0.059 0.000 0.867 233 S HN 0.382 nan 8.310 nan 0.000 0.449 234 K N 1.678 122.121 120.400 0.073 0.000 2.057 234 K HA 0.053 4.372 4.320 -0.001 0.000 0.207 234 K C 2.622 179.269 176.600 0.078 0.000 1.049 234 K CA 1.191 57.514 56.287 0.060 0.000 0.931 234 K CB -0.619 31.908 32.500 0.046 0.000 0.714 234 K HN 0.503 nan 8.250 nan 0.000 0.440 235 A N 1.170 124.062 122.820 0.120 0.000 1.877 235 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 235 A C 2.441 180.083 177.584 0.096 0.000 1.186 235 A CA 1.756 53.874 52.037 0.136 0.000 0.620 235 A CB -1.202 17.946 19.000 0.246 0.000 0.822 235 A HN 0.550 nan 8.150 nan 0.000 0.443 236 c N -0.475 118.186 118.600 0.102 0.000 2.425 236 c HA -0.080 4.490 4.570 -0.001 0.000 0.277 236 c C 2.569 176.683 174.090 0.040 0.000 1.280 236 c CA 1.498 57.863 56.329 0.060 0.000 1.744 236 c CB -1.209 41.333 42.510 0.053 0.000 1.989 236 c HN 0.611 nan 8.230 nan 0.000 0.491 237 E N 0.600 120.826 120.200 0.043 0.000 2.150 237 E HA -0.058 4.292 4.350 -0.001 0.000 0.193 237 E C 1.772 178.389 176.600 0.027 0.000 0.985 237 E CA 0.934 57.352 56.400 0.030 0.000 0.814 237 E CB -0.455 29.263 29.700 0.030 0.000 0.752 237 E HN 0.691 nan 8.360 nan 0.000 0.466 238 L N 1.248 122.490 121.223 0.032 0.000 2.660 238 L HA -0.001 4.339 4.340 -0.001 0.000 0.238 238 L C -0.107 176.773 176.870 0.016 0.000 1.161 238 L CA 0.129 54.985 54.840 0.026 0.000 0.937 238 L CB -0.211 41.868 42.059 0.034 0.000 1.122 238 L HN -0.050 nan 8.230 nan 0.000 0.435 239 E N -0.683 119.525 120.200 0.014 0.000 2.694 239 E HA -0.262 4.087 4.350 -0.001 0.000 0.272 239 E C -0.124 176.468 176.600 -0.012 0.000 1.040 239 E CA 0.452 56.854 56.400 0.003 0.000 0.809 239 E CB -2.022 27.678 29.700 0.000 0.000 1.389 239 E HN 0.607 nan 8.360 nan 0.000 0.413 240 N N -0.027 118.667 118.700 -0.010 0.000 2.420 240 N HA 0.345 5.085 4.740 -0.001 0.000 0.249 240 N C 1.491 176.960 175.510 -0.069 0.000 1.033 240 N CA 0.550 53.568 53.050 -0.052 0.000 0.944 240 N CB 0.845 39.308 38.487 -0.040 0.000 1.113 240 N HN 0.159 nan 8.380 nan 0.000 0.502 241 G N 2.852 111.595 108.800 -0.095 0.000 2.586 241 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.218 241 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.218 241 G C 1.307 176.169 174.900 -0.065 0.000 1.216 241 G CA 0.925 45.979 45.100 -0.077 0.000 0.786 241 G HN 0.671 nan 8.290 nan 0.000 0.583 242 G N 0.543 109.217 108.800 -0.211 0.000 2.479 242 G HA2 0.084 4.043 3.960 -0.001 0.000 0.220 242 G HA3 0.084 4.043 3.960 -0.001 0.000 0.220 242 G C 1.652 176.569 174.900 0.028 0.000 1.115 242 G CA 1.410 46.401 45.100 -0.182 0.000 0.757 242 G HN 0.694 nan 8.290 nan 0.000 0.560 243 G N 0.140 108.938 108.800 -0.005 0.000 2.394 243 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.214 243 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.214 243 G C 1.821 176.754 174.900 0.055 0.000 1.176 243 G CA 1.296 46.502 45.100 0.176 0.000 0.786 243 G HN 0.451 nan 8.290 nan 0.000 0.533 244 c N -0.010 118.612 118.600 0.038 0.000 2.440 244 c HA 0.099 4.668 4.570 -0.001 0.000 0.278 244 c C 2.383 176.455 174.090 -0.031 0.000 1.295 244 c CA 0.407 56.736 56.329 0.001 0.000 1.738 244 c CB -1.185 41.339 42.510 0.023 0.000 1.987 244 c HN 0.424 nan 8.230 nan 0.000 0.492 245 F N 3.257 123.150 119.950 -0.095 0.000 2.051 245 F HA -0.126 4.401 4.527 -0.001 0.000 0.296 245 F C 2.039 177.750 175.800 -0.149 0.000 1.122 245 F CA 2.020 59.996 58.000 -0.039 0.000 1.201 245 F CB -0.905 38.118 39.000 0.038 0.000 0.978 245 F HN 0.135 nan 8.300 nan 0.000 0.472 246 N N 0.529 118.949 118.700 -0.465 0.000 2.223 246 N HA -0.154 4.585 4.740 -0.001 0.000 0.185 246 N C 1.779 176.822 175.510 -0.778 0.000 1.016 246 N CA 1.288 53.846 53.050 -0.820 0.000 0.863 246 N CB -0.663 37.184 38.487 -1.067 0.000 0.983 246 N HN 0.380 nan 8.380 nan 0.000 0.429 247 L N 0.333 121.225 121.223 -0.552 0.000 2.093 247 L HA 0.107 4.447 4.340 -0.001 0.000 0.208 247 L C 1.951 178.624 176.870 -0.327 0.000 1.085 247 L CA 1.610 56.286 54.840 -0.274 0.000 0.755 247 L CB -1.056 40.944 42.059 -0.098 0.000 0.904 247 L HN 0.144 nan 8.230 nan 0.000 0.435 248 G N -0.954 107.518 108.800 -0.546 0.000 2.402 248 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 248 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 248 G C 1.600 176.108 174.900 -0.654 0.000 1.162 248 G CA 0.699 45.263 45.100 -0.894 0.000 0.777 248 G HN 0.617 nan 8.290 nan 0.000 0.539 249 A N 0.558 123.081 122.820 -0.495 0.000 1.972 249 A HA 0.029 4.348 4.320 -0.001 0.000 0.219 249 A C 2.432 179.967 177.584 -0.083 0.000 1.169 249 A CA 1.707 53.654 52.037 -0.149 0.000 0.635 249 A CB -0.318 18.500 19.000 -0.302 0.000 0.810 249 A HN 0.328 nan 8.150 nan 0.000 0.446 250 M N -0.696 118.815 119.600 -0.148 0.000 2.086 250 M HA -0.208 4.272 4.480 -0.001 0.000 0.261 250 M C 2.319 178.571 176.300 -0.079 0.000 1.067 250 M CA 1.780 57.032 55.300 -0.081 0.000 1.116 250 M CB -1.111 31.487 32.600 -0.003 0.000 1.348 250 M HN 0.578 nan 8.290 nan 0.000 0.407 251 Q N -1.299 118.458 119.800 -0.073 0.000 2.123 251 Q HA -0.169 4.170 4.340 -0.001 0.000 0.199 251 Q C 1.868 177.873 176.000 0.007 0.000 0.966 251 Q CA 1.264 57.039 55.803 -0.046 0.000 0.845 251 Q CB -0.417 28.284 28.738 -0.061 0.000 0.907 251 Q HN 0.512 nan 8.270 nan 0.000 0.439 252 Y N 1.454 121.718 120.300 -0.060 0.000 2.403 252 Y HA -0.131 4.418 4.550 -0.001 0.000 0.291 252 Y C 0.839 176.740 175.900 0.001 0.000 1.143 252 Y CA 1.200 59.316 58.100 0.026 0.000 1.257 252 Y CB 0.161 38.719 38.460 0.164 0.000 0.984 252 Y HN 0.108 nan 8.280 nan 0.000 0.550 253 N N -1.062 117.655 118.700 0.028 0.000 2.177 253 N HA 0.146 4.886 4.740 -0.001 0.000 0.218 253 N C 0.799 176.245 175.510 -0.106 0.000 1.182 253 N CA 0.331 53.352 53.050 -0.048 0.000 0.882 253 N CB 0.670 39.156 38.487 -0.002 0.000 1.052 253 N HN 0.290 nan 8.380 nan 0.000 0.519 254 G N 1.999 110.736 108.800 -0.104 0.000 2.341 254 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.292 254 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.292 254 G C 0.619 175.426 174.900 -0.155 0.000 1.021 254 G CA 0.818 45.854 45.100 -0.107 0.000 0.905 254 G HN 0.468 nan 8.290 nan 0.000 0.508 255 E N -0.427 119.615 120.200 -0.263 0.000 2.005 255 E HA 0.062 4.411 4.350 -0.001 0.000 0.191 255 E C 2.794 179.140 176.600 -0.423 0.000 0.987 255 E CA 0.762 56.813 56.400 -0.581 0.000 0.814 255 E CB -0.362 28.727 29.700 -1.018 0.000 0.772 255 E HN 0.436 nan 8.360 nan 0.000 0.453 256 G N 2.018 110.663 108.800 -0.257 0.000 2.637 256 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.215 256 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.215 256 G C 1.158 176.064 174.900 0.010 0.000 1.289 256 G CA 1.565 46.662 45.100 -0.005 0.000 0.816 256 G HN 0.216 nan 8.290 nan 0.000 0.580 257 V N -1.388 118.518 119.914 -0.014 0.000 3.709 257 V HA 0.441 4.560 4.120 -0.001 0.000 0.276 257 V C 2.098 178.178 176.094 -0.023 0.000 0.967 257 V CA 0.777 63.071 62.300 -0.010 0.000 0.944 257 V CB 0.068 31.884 31.823 -0.011 0.000 1.243 257 V HN 0.566 nan 8.190 nan 0.000 0.413 258 T N -1.945 112.597 114.554 -0.020 0.000 2.520 258 T HA 0.000 4.350 4.350 -0.001 0.000 0.258 258 T C 0.828 175.504 174.700 -0.040 0.000 1.125 258 T CA 1.176 63.262 62.100 -0.024 0.000 1.206 258 T CB -0.269 68.588 68.868 -0.019 0.000 0.864 258 T HN 0.716 nan 8.240 nan 0.000 0.400 259 R N 1.134 121.609 120.500 -0.041 0.000 2.725 259 R HA 0.446 4.785 4.340 -0.001 0.000 0.254 259 R C -2.100 174.173 176.300 -0.045 0.000 1.076 259 R CA -0.536 55.531 56.100 -0.055 0.000 0.940 259 R CB 1.479 31.742 30.300 -0.063 0.000 1.260 259 R HN 0.593 nan 8.270 nan 0.000 0.466 260 N N 1.141 119.813 118.700 -0.046 0.000 2.635 260 N HA 0.055 4.794 4.740 -0.001 0.000 0.260 260 N C -0.577 174.934 175.510 0.003 0.000 1.078 260 N CA -0.146 52.890 53.050 -0.022 0.000 1.012 260 N CB 1.988 40.467 38.487 -0.014 0.000 1.677 260 N HN 0.790 nan 8.380 nan 0.000 0.514 261 E N 1.806 122.022 120.200 0.026 0.000 2.399 261 E HA 0.070 4.419 4.350 -0.001 0.000 0.206 261 E C 1.091 177.770 176.600 0.131 0.000 0.812 261 E CA 0.026 56.494 56.400 0.112 0.000 1.138 261 E CB 0.196 29.936 29.700 0.066 0.000 1.140 261 E HN 0.511 nan 8.360 nan 0.000 0.536 262 K N 0.887 121.333 120.400 0.076 0.000 2.362 262 K HA -0.123 4.196 4.320 -0.001 0.000 0.200 262 K C 1.607 178.245 176.600 0.062 0.000 1.046 262 K CA 1.009 57.339 56.287 0.071 0.000 0.952 262 K CB 0.266 32.793 32.500 0.045 0.000 0.753 262 K HN 0.145 nan 8.250 nan 0.000 0.466 263 Q N -0.050 119.778 119.800 0.046 0.000 2.353 263 Q HA 0.236 4.575 4.340 -0.001 0.000 0.240 263 Q C 1.665 177.664 176.000 -0.002 0.000 0.868 263 Q CA 0.601 56.417 55.803 0.022 0.000 0.944 263 Q CB 0.549 29.291 28.738 0.006 0.000 1.104 263 Q HN 0.335 nan 8.270 nan 0.000 0.531 264 A N 0.983 123.808 122.820 0.007 0.000 1.968 264 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 264 A C 1.909 179.433 177.584 -0.100 0.000 1.169 264 A CA 0.672 52.648 52.037 -0.100 0.000 0.638 264 A CB -0.499 18.501 19.000 -0.001 0.000 0.812 264 A HN 0.432 nan 8.150 nan 0.000 0.446 265 I N -0.681 120.002 120.570 0.189 0.000 2.676 265 I HA -0.156 4.013 4.170 -0.001 0.000 0.259 265 I C 2.159 178.405 176.117 0.214 0.000 1.194 265 I CA 1.506 63.029 61.300 0.373 0.000 1.473 265 I CB -0.106 38.059 38.000 0.275 0.000 1.096 265 I HN 0.577 nan 8.210 nan 0.000 0.443 266 E N 1.003 121.259 120.200 0.094 0.000 2.047 266 E HA -0.246 4.104 4.350 -0.001 0.000 0.191 266 E C 1.773 178.397 176.600 0.040 0.000 0.987 266 E CA 1.647 58.083 56.400 0.060 0.000 0.799 266 E CB -0.135 29.583 29.700 0.030 0.000 0.752 266 E HN 0.606 nan 8.360 nan 0.000 0.449 267 N N -0.745 117.934 118.700 -0.036 0.000 2.223 267 N HA -0.130 4.610 4.740 -0.001 0.000 0.185 267 N C 1.564 177.072 175.510 -0.004 0.000 1.016 267 N CA 0.745 53.752 53.050 -0.072 0.000 0.863 267 N CB -0.109 38.267 38.487 -0.185 0.000 0.983 267 N HN 0.104 nan 8.380 nan 0.000 0.429 268 F N 1.854 121.838 119.950 0.056 0.000 2.134 268 F HA -0.103 4.423 4.527 -0.001 0.000 0.299 268 F C 2.137 177.962 175.800 0.042 0.000 1.097 268 F CA 1.086 59.135 58.000 0.082 0.000 1.264 268 F CB -0.290 38.746 39.000 0.060 0.000 1.001 268 F HN -0.063 nan 8.300 nan 0.000 0.479 269 K N 0.093 120.625 120.400 0.220 0.000 2.026 269 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 269 K C 2.118 178.763 176.600 0.075 0.000 1.048 269 K CA 1.506 57.862 56.287 0.115 0.000 0.929 269 K CB -0.306 32.245 32.500 0.085 0.000 0.713 269 K HN 0.155 nan 8.250 nan 0.000 0.439 270 K N 0.811 121.251 120.400 0.068 0.000 2.063 270 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 270 K C 2.243 178.866 176.600 0.038 0.000 1.048 270 K CA 1.638 57.949 56.287 0.040 0.000 0.928 270 K CB -0.332 32.185 32.500 0.029 0.000 0.713 270 K HN 0.247 nan 8.250 nan 0.000 0.442 271 G N 0.910 109.753 108.800 0.071 0.000 2.446 271 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.217 271 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.217 271 G C 1.770 176.673 174.900 0.005 0.000 1.168 271 G CA 1.032 46.171 45.100 0.065 0.000 0.771 271 G HN 0.545 nan 8.290 nan 0.000 0.551 272 c N 0.553 119.161 118.600 0.013 0.000 2.413 272 c HA 0.005 4.574 4.570 -0.001 0.000 0.276 272 c C 2.780 176.850 174.090 -0.034 0.000 1.248 272 c CA 1.910 58.215 56.329 -0.040 0.000 1.742 272 c CB -0.875 41.618 42.510 -0.027 0.000 2.017 272 c HN 0.536 nan 8.230 nan 0.000 0.481 273 K N -0.104 120.290 120.400 -0.010 0.000 2.032 273 K HA -0.160 4.160 4.320 -0.001 0.000 0.209 273 K C 1.686 178.274 176.600 -0.021 0.000 1.048 273 K CA 1.707 57.987 56.287 -0.012 0.000 0.927 273 K CB -0.321 32.179 32.500 0.001 0.000 0.712 273 K HN 0.414 nan 8.250 nan 0.000 0.441 274 L N -0.142 121.068 121.223 -0.022 0.000 2.551 274 L HA 0.071 4.411 4.340 -0.001 0.000 0.228 274 L C 1.536 178.376 176.870 -0.051 0.000 1.153 274 L CA 1.694 56.515 54.840 -0.032 0.000 0.851 274 L CB 0.108 42.149 42.059 -0.030 0.000 0.959 274 L HN 0.663 nan 8.230 nan 0.000 0.451 275 G N -2.138 106.625 108.800 -0.061 0.000 2.205 275 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.180 275 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.180 275 G C 0.513 175.344 174.900 -0.116 0.000 1.004 275 G CA -0.221 44.832 45.100 -0.079 0.000 0.670 275 G HN 0.529 nan 8.290 nan 0.000 0.496 276 A N 1.158 123.897 122.820 -0.136 0.000 2.489 276 A HA 0.573 4.893 4.320 -0.001 0.000 0.289 276 A C 1.388 178.784 177.584 -0.313 0.000 1.216 276 A CA 1.376 53.274 52.037 -0.232 0.000 0.883 276 A CB 0.228 19.101 19.000 -0.211 0.000 1.110 276 A HN 0.488 nan 8.150 nan 0.000 0.523 277 K N 2.922 123.149 120.400 -0.288 0.000 2.032 277 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 277 K C 1.982 178.352 176.600 -0.383 0.000 1.048 277 K CA 1.806 57.937 56.287 -0.260 0.000 0.927 277 K CB -0.380 32.011 32.500 -0.182 0.000 0.712 277 K HN 0.741 nan 8.250 nan 0.000 0.441 278 G N 0.318 108.755 108.800 -0.605 0.000 2.475 278 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.220 278 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.220 278 G C 1.500 175.925 174.900 -0.791 0.000 1.125 278 G CA 1.146 45.791 45.100 -0.758 0.000 0.755 278 G HN 0.484 nan 8.290 nan 0.000 0.565 279 A N -0.244 122.039 122.820 -0.896 0.000 1.929 279 A HA 0.023 4.343 4.320 -0.001 0.000 0.216 279 A C 2.594 180.065 177.584 -0.189 0.000 1.176 279 A CA 1.616 53.503 52.037 -0.251 0.000 0.628 279 A CB -0.824 18.190 19.000 0.023 0.000 0.816 279 A HN 0.418 nan 8.150 nan 0.000 0.444 280 c N 0.150 118.630 118.600 -0.200 0.000 2.442 280 c HA -0.108 4.462 4.570 -0.001 0.000 0.279 280 c C 2.420 176.422 174.090 -0.146 0.000 1.237 280 c CA 1.012 57.259 56.329 -0.136 0.000 1.722 280 c CB -1.145 41.292 42.510 -0.121 0.000 2.056 280 c HN 0.635 nan 8.230 nan 0.000 0.469 281 D N 0.867 121.167 120.400 -0.167 0.000 2.092 281 D HA -0.123 4.517 4.640 -0.001 0.000 0.193 281 D C 1.989 178.185 176.300 -0.173 0.000 0.994 281 D CA 0.972 54.886 54.000 -0.144 0.000 0.828 281 D CB -0.657 40.065 40.800 -0.131 0.000 0.963 281 D HN 0.285 nan 8.370 nan 0.000 0.450 282 I N 1.375 121.800 120.570 -0.242 0.000 2.335 282 I HA -0.195 3.974 4.170 -0.001 0.000 0.251 282 I C 2.040 177.936 176.117 -0.368 0.000 1.129 282 I CA 0.704 61.792 61.300 -0.352 0.000 1.402 282 I CB -0.372 37.293 38.000 -0.559 0.000 1.069 282 I HN 0.019 nan 8.210 nan 0.000 0.424 283 L N 0.663 121.709 121.223 -0.295 0.000 2.141 283 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 283 L C 2.248 179.053 176.870 -0.107 0.000 1.094 283 L CA 1.536 56.267 54.840 -0.182 0.000 0.763 283 L CB -0.765 41.238 42.059 -0.094 0.000 0.908 283 L HN 0.256 nan 8.230 nan 0.000 0.437 284 K N -0.770 119.568 120.400 -0.103 0.000 2.283 284 K HA -0.122 4.197 4.320 -0.001 0.000 0.202 284 K C 1.617 178.184 176.600 -0.055 0.000 1.048 284 K CA 0.819 57.068 56.287 -0.064 0.000 0.948 284 K CB 0.113 32.575 32.500 -0.062 0.000 0.742 284 K HN 0.494 nan 8.250 nan 0.000 0.458 285 Q N -0.085 119.665 119.800 -0.082 0.000 2.282 285 Q HA 0.145 4.485 4.340 -0.001 0.000 0.206 285 Q C 0.737 176.712 176.000 -0.043 0.000 0.878 285 Q CA 0.136 55.903 55.803 -0.060 0.000 0.944 285 Q CB 0.635 29.328 28.738 -0.076 0.000 1.100 285 Q HN 0.250 nan 8.270 nan 0.000 0.509 286 L N 0.400 121.592 121.223 -0.052 0.000 2.928 286 L HA 0.234 4.574 4.340 -0.001 0.000 0.246 286 L C 0.729 177.617 176.870 0.029 0.000 1.239 286 L CA 0.033 54.872 54.840 -0.002 0.000 1.035 286 L CB 0.258 42.305 42.059 -0.021 0.000 1.360 286 L HN -0.069 nan 8.230 nan 0.000 0.529 287 K N 1.833 122.247 120.400 0.023 0.000 3.165 287 K HA 0.328 4.647 4.320 -0.001 0.000 0.259 287 K C -0.236 176.400 176.600 0.060 0.000 1.282 287 K CA -0.164 56.152 56.287 0.049 0.000 1.259 287 K CB -0.017 32.508 32.500 0.043 0.000 1.546 287 K HN 0.272 nan 8.250 nan 0.000 0.384 288 I N 3.267 123.864 120.570 0.045 0.000 2.347 288 I HA 0.162 4.331 4.170 -0.001 0.000 0.283 288 I C -0.508 175.614 176.117 0.008 0.000 1.058 288 I CA -0.500 60.808 61.300 0.013 0.000 1.202 288 I CB 0.616 38.623 38.000 0.012 0.000 1.386 288 I HN 0.151 nan 8.210 nan 0.000 0.475 289 K N 4.037 124.425 120.400 -0.020 0.000 2.532 289 K HA 0.596 4.916 4.320 -0.001 0.000 0.265 289 K C -1.184 175.359 176.600 -0.095 0.000 0.948 289 K CA -0.930 55.357 56.287 0.001 0.000 0.842 289 K CB 2.043 34.602 32.500 0.099 0.000 1.392 289 K HN 0.039 nan 8.250 nan 0.000 0.436 290 V N 2.723 122.623 119.914 -0.023 0.000 2.599 290 V HA 0.021 4.141 4.120 -0.001 0.000 0.300 290 V C -0.090 176.088 176.094 0.141 0.000 1.034 290 V CA 0.427 62.717 62.300 -0.017 0.000 1.115 290 V CB -0.386 31.447 31.823 0.016 0.000 0.934 290 V HN 0.665 nan 8.190 nan 0.000 0.485 291 H N 3.323 122.425 119.070 0.054 0.000 2.533 291 H HA 0.693 5.249 4.556 -0.001 0.000 0.343 291 H C -0.443 174.969 175.328 0.140 0.000 1.160 291 H CA -0.694 55.398 56.048 0.073 0.000 1.218 291 H CB 2.062 31.853 29.762 0.048 0.000 1.566 291 H HN 0.808 nan 8.280 nan 0.000 0.522 292 H N 0.000 119.145 119.070 0.125 0.000 2.539 292 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 292 H CA 0.000 56.085 56.048 0.062 0.000 1.023 292 H CB 0.000 29.790 29.762 0.046 0.000 1.292 292 H HN 0.000 nan 8.280 nan 0.000 0.496