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 1pvp_1_B DATA FIRST_RESID 19 DATA SEQUENCE TSDEVRKNLM DMFRDRQAFS EHTWKMLLSV CRSWAAWCKL NNRKWFPAEP DATA SEQUENCE EDVRDYLLYL QARGLAVKTI QQHLGQLNML HRRSGLPRPS DSNAVSLVMR DATA SEQUENCE RIRKENVDAG ERAKQALAFE RTDFDQVRSL MENSDRCQDI RNLAFLGIAY DATA SEQUENCE NTLLRAAEIA RIRVKDISRT DGGRMLIHIG RTKTLVSTAG VEKALSLGVT DATA SEQUENCE KLVERWISVS GVADDPNNYL FCRVRKNGVA APSATSQLSL SALHGIFGAT DATA SEQUENCE HRLIYGAKDD SGQRYLAWSG HSARVGAARD MARAGVSIPE IMQAGGWTNV DATA SEQUENCE NIVMNYIRXX XXXTGAMVRL LED 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.708 174.700 0.014 0.000 1.109 19 T CA 0.000 62.105 62.100 0.009 0.000 1.349 19 T CB 0.000 68.875 68.868 0.011 0.000 0.612 20 S N 0.078 115.784 115.700 0.011 0.000 2.440 20 S HA -0.167 4.303 4.470 -0.000 0.000 0.238 20 S C 1.117 175.736 174.600 0.031 0.000 1.010 20 S CA 1.909 60.122 58.200 0.021 0.000 0.972 20 S CB -0.590 62.618 63.200 0.015 0.000 0.774 20 S HN 0.636 nan 8.310 nan 0.000 0.501 21 D N 1.161 121.575 120.400 0.024 0.000 2.123 21 D HA -0.031 4.609 4.640 -0.000 0.000 0.200 21 D C 2.069 178.388 176.300 0.032 0.000 0.976 21 D CA 1.225 55.240 54.000 0.026 0.000 0.831 21 D CB -0.299 40.513 40.800 0.020 0.000 0.974 21 D HN 0.670 nan 8.370 nan 0.000 0.469 22 E N 0.341 120.561 120.200 0.032 0.000 2.031 22 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 22 E C 2.347 178.977 176.600 0.050 0.000 0.994 22 E CA 0.692 57.115 56.400 0.039 0.000 0.800 22 E CB 0.008 29.729 29.700 0.036 0.000 0.752 22 E HN 0.024 nan 8.360 nan 0.000 0.447 23 V N 1.507 121.456 119.914 0.058 0.000 2.317 23 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 23 V C 2.435 178.572 176.094 0.072 0.000 1.065 23 V CA 1.971 64.321 62.300 0.083 0.000 1.049 23 V CB -0.594 31.298 31.823 0.115 0.000 0.651 23 V HN 0.255 nan 8.190 nan 0.000 0.450 24 R N -0.179 120.355 120.500 0.056 0.000 2.096 24 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 24 R C 2.454 178.781 176.300 0.044 0.000 1.127 24 R CA 1.789 57.914 56.100 0.041 0.000 0.968 24 R CB -0.170 30.149 30.300 0.033 0.000 0.861 24 R HN 0.527 nan 8.270 nan 0.000 0.440 25 K N 0.051 120.481 120.400 0.050 0.000 2.021 25 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 25 K C 1.687 178.330 176.600 0.072 0.000 1.047 25 K CA 1.146 57.467 56.287 0.056 0.000 0.943 25 K CB -0.041 32.489 32.500 0.049 0.000 0.725 25 K HN 0.098 nan 8.250 nan 0.000 0.439 26 N N 1.158 119.901 118.700 0.072 0.000 2.094 26 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 26 N C 1.692 177.265 175.510 0.104 0.000 1.023 26 N CA 1.089 54.190 53.050 0.085 0.000 0.857 26 N CB -0.248 38.286 38.487 0.079 0.000 1.013 26 N HN 0.114 nan 8.380 nan 0.000 0.426 27 L N 0.288 121.564 121.223 0.088 0.000 2.131 27 L HA 0.102 4.442 4.340 -0.000 0.000 0.206 27 L C 2.327 179.292 176.870 0.159 0.000 1.087 27 L CA 0.967 55.868 54.840 0.101 0.000 0.767 27 L CB -0.876 41.192 42.059 0.016 0.000 0.917 27 L HN 0.126 nan 8.230 nan 0.000 0.441 28 M N -0.591 119.081 119.600 0.120 0.000 2.117 28 M HA -0.215 4.265 4.480 -0.000 0.000 0.262 28 M C 1.638 178.051 176.300 0.188 0.000 1.065 28 M CA 1.530 56.915 55.300 0.142 0.000 1.114 28 M CB -0.191 32.461 32.600 0.087 0.000 1.361 28 M HN 0.124 nan 8.290 nan 0.000 0.408 29 D N -0.521 119.969 120.400 0.149 0.000 2.218 29 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 29 D C 1.825 178.238 176.300 0.188 0.000 0.976 29 D CA 1.105 55.189 54.000 0.141 0.000 0.853 29 D CB -0.174 40.692 40.800 0.111 0.000 0.939 29 D HN 0.426 nan 8.370 nan 0.000 0.481 30 M N -0.953 118.798 119.600 0.251 0.000 2.160 30 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 30 M C 1.879 178.427 176.300 0.412 0.000 1.073 30 M CA 1.016 56.537 55.300 0.369 0.000 1.142 30 M CB -0.059 32.761 32.600 0.368 0.000 1.358 30 M HN -0.032 nan 8.290 nan 0.000 0.422 31 F N 0.844 120.920 119.950 0.211 0.000 2.216 31 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 31 F C 2.391 178.174 175.800 -0.029 0.000 1.085 31 F CA 1.562 59.579 58.000 0.028 0.000 1.326 31 F CB -0.311 38.685 39.000 -0.008 0.000 1.027 31 F HN 0.083 nan 8.300 nan 0.000 0.497 32 R N 0.033 120.569 120.500 0.061 0.000 2.073 32 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 32 R C 0.222 176.449 176.300 -0.122 0.000 1.134 32 R CA 1.677 57.755 56.100 -0.037 0.000 0.952 32 R CB -0.295 30.037 30.300 0.055 0.000 0.850 32 R HN 0.164 nan 8.270 nan 0.000 0.433 33 D N -0.082 120.298 120.400 -0.034 0.000 3.163 33 D HA 0.107 4.747 4.640 -0.000 0.000 0.284 33 D C 0.626 176.935 176.300 0.015 0.000 1.368 33 D CA -0.059 53.914 54.000 -0.044 0.000 0.895 33 D CB 0.465 41.252 40.800 -0.022 0.000 1.061 33 D HN 0.148 nan 8.370 nan 0.000 0.496 34 R N 0.074 120.517 120.500 -0.094 0.000 2.117 34 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 34 R C 1.538 177.942 176.300 0.172 0.000 1.143 34 R CA 0.886 56.980 56.100 -0.010 0.000 0.968 34 R CB -0.009 29.840 30.300 -0.753 0.000 0.863 34 R HN 0.200 nan 8.270 nan 0.000 0.444 35 Q N 0.176 119.945 119.800 -0.052 0.000 2.515 35 Q HA -0.075 4.265 4.340 -0.000 0.000 0.215 35 Q C 1.798 177.752 176.000 -0.076 0.000 0.983 35 Q CA 1.184 56.960 55.803 -0.044 0.000 0.905 35 Q CB -0.076 28.611 28.738 -0.084 0.000 0.961 35 Q HN 0.390 nan 8.270 nan 0.000 0.503 36 A N -0.154 122.530 122.820 -0.227 0.000 2.119 36 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 36 A C 0.370 177.638 177.584 -0.525 0.000 1.153 36 A CA 0.416 52.171 52.037 -0.471 0.000 0.692 36 A CB -0.000 18.550 19.000 -0.749 0.000 0.799 36 A HN 0.175 nan 8.150 nan 0.000 0.458 37 F N -1.229 118.811 119.950 0.150 0.000 2.538 37 F HA 0.537 5.064 4.527 -0.000 0.000 0.325 37 F C 0.868 176.765 175.800 0.163 0.000 1.066 37 F CA -1.045 57.050 58.000 0.159 0.000 0.946 37 F CB 1.099 40.207 39.000 0.180 0.000 1.199 37 F HN -0.092 nan 8.300 nan 0.000 0.473 38 S N 0.804 116.695 115.700 0.319 0.000 2.558 38 S HA -0.031 4.439 4.470 -0.000 0.000 0.287 38 S C 1.232 175.970 174.600 0.231 0.000 1.321 38 S CA -0.000 58.334 58.200 0.224 0.000 1.048 38 S CB 0.341 63.672 63.200 0.218 0.000 0.844 38 S HN 0.797 nan 8.310 nan 0.000 0.512 39 E N 2.616 122.863 120.200 0.079 0.000 2.160 39 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 39 E C 1.264 177.850 176.600 -0.024 0.000 0.991 39 E CA 1.841 58.241 56.400 -0.001 0.000 0.810 39 E CB -0.582 28.988 29.700 -0.217 0.000 0.742 39 E HN 0.955 nan 8.360 nan 0.000 0.466 40 H N 0.119 119.264 119.070 0.125 0.000 2.524 40 H HA 0.056 4.612 4.556 0.000 0.000 0.282 40 H C 1.709 177.065 175.328 0.047 0.000 1.016 40 H CA 1.406 57.500 56.048 0.076 0.000 1.270 40 H CB 0.292 30.083 29.762 0.048 0.000 1.394 40 H HN 0.103 nan 8.280 nan 0.000 0.568 41 T N -0.723 113.914 114.554 0.139 0.000 2.851 41 T HA -0.129 4.221 4.350 -0.000 0.000 0.262 41 T C 1.322 175.907 174.700 -0.192 0.000 1.043 41 T CA 0.885 62.969 62.100 -0.026 0.000 1.140 41 T CB -0.157 68.696 68.868 -0.026 0.000 0.872 41 T HN 0.434 nan 8.240 nan 0.000 0.446 42 W N 2.074 123.368 121.300 -0.010 0.000 2.381 42 W HA 0.047 4.707 4.660 0.000 0.000 0.301 42 W C 2.477 178.988 176.519 -0.013 0.000 1.205 42 W CA 0.917 58.248 57.345 -0.023 0.000 1.285 42 W CB -0.176 29.282 29.460 -0.003 0.000 1.133 42 W HN 0.172 nan 8.180 nan 0.000 0.521 43 K N -0.372 120.135 120.400 0.178 0.000 2.063 43 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 43 K C 1.847 178.477 176.600 0.050 0.000 1.048 43 K CA 1.784 58.141 56.287 0.116 0.000 0.928 43 K CB -0.331 32.236 32.500 0.110 0.000 0.713 43 K HN -0.011 nan 8.250 nan 0.000 0.442 44 M N 0.757 120.362 119.600 0.007 0.000 2.156 44 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 44 M C 2.201 178.434 176.300 -0.111 0.000 1.067 44 M CA 0.838 56.108 55.300 -0.050 0.000 1.131 44 M CB -1.058 31.512 32.600 -0.049 0.000 1.368 44 M HN 0.263 nan 8.290 nan 0.000 0.416 45 L N 0.845 121.962 121.223 -0.177 0.000 1.989 45 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 45 L C 1.996 178.799 176.870 -0.112 0.000 1.071 45 L CA 1.859 56.558 54.840 -0.235 0.000 0.749 45 L CB -0.961 40.790 42.059 -0.513 0.000 0.890 45 L HN 0.151 nan 8.230 nan 0.000 0.431 46 L N -0.771 120.437 121.223 -0.025 0.000 2.093 46 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 46 L C 2.797 179.664 176.870 -0.005 0.000 1.085 46 L CA 1.845 56.703 54.840 0.030 0.000 0.755 46 L CB -1.868 40.262 42.059 0.118 0.000 0.904 46 L HN 0.444 nan 8.230 nan 0.000 0.435 47 S N -0.814 114.877 115.700 -0.015 0.000 2.382 47 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 47 S C 2.059 176.628 174.600 -0.052 0.000 1.027 47 S CA 1.225 59.412 58.200 -0.021 0.000 0.991 47 S CB 0.007 63.195 63.200 -0.020 0.000 0.823 47 S HN 0.183 nan 8.310 nan 0.000 0.469 48 V N 1.058 120.902 119.914 -0.118 0.000 2.270 48 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 48 V C 2.634 178.739 176.094 0.019 0.000 1.043 48 V CA 1.806 64.007 62.300 -0.166 0.000 1.014 48 V CB -1.147 30.535 31.823 -0.235 0.000 0.645 48 V HN 0.639 nan 8.190 nan 0.000 0.447 49 C N -0.292 119.024 119.300 0.026 0.000 2.403 49 C HA -0.194 4.266 4.460 -0.000 0.000 0.277 49 C C 2.899 177.879 174.990 -0.017 0.000 1.248 49 C CA 1.135 60.201 59.018 0.079 0.000 1.762 49 C CB -1.317 26.423 27.740 0.001 0.000 2.014 49 C HN 0.480 nan 8.230 nan 0.000 0.486 50 R N 0.394 120.873 120.500 -0.034 0.000 2.070 50 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 50 R C 2.610 178.935 176.300 0.041 0.000 1.138 50 R CA 1.830 57.903 56.100 -0.044 0.000 0.936 50 R CB -0.683 29.610 30.300 -0.012 0.000 0.839 50 R HN 0.509 nan 8.270 nan 0.000 0.429 51 S N 0.214 116.001 115.700 0.145 0.000 2.370 51 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 51 S C 1.566 176.374 174.600 0.347 0.000 1.033 51 S CA 1.358 59.744 58.200 0.309 0.000 1.011 51 S CB -0.328 63.158 63.200 0.476 0.000 0.852 51 S HN 0.590 nan 8.310 nan 0.000 0.457 52 W N 1.718 122.996 121.300 -0.037 0.000 2.408 52 W HA -0.075 4.585 4.660 0.000 0.000 0.311 52 W C 2.282 178.784 176.519 -0.027 0.000 1.190 52 W CA 1.027 58.183 57.345 -0.315 0.000 1.321 52 W CB -0.815 28.463 29.460 -0.304 0.000 1.143 52 W HN 0.403 nan 8.180 nan 0.000 0.501 53 A N 1.247 123.956 122.820 -0.184 0.000 2.024 53 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 53 A C 2.084 179.521 177.584 -0.247 0.000 1.164 53 A CA 2.467 54.274 52.037 -0.384 0.000 0.643 53 A CB -1.178 17.464 19.000 -0.596 0.000 0.806 53 A HN 0.414 nan 8.150 nan 0.000 0.451 54 A N -2.053 120.705 122.820 -0.103 0.000 1.970 54 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 54 A C 1.920 179.486 177.584 -0.029 0.000 1.170 54 A CA 1.210 53.219 52.037 -0.047 0.000 0.645 54 A CB -0.671 18.351 19.000 0.037 0.000 0.816 54 A HN 0.850 nan 8.150 nan 0.000 0.447 55 W N -0.475 120.714 121.300 -0.185 0.000 2.476 55 W HA -0.101 4.559 4.660 -0.000 0.000 0.281 55 W C 2.017 178.353 176.519 -0.305 0.000 1.230 55 W CA 1.291 58.508 57.345 -0.214 0.000 1.287 55 W CB -0.239 29.171 29.460 -0.084 0.000 1.108 55 W HN 0.313 nan 8.180 nan 0.000 0.567 56 C N 0.636 119.771 119.300 -0.274 0.000 2.489 56 C HA -0.114 4.346 4.460 -0.000 0.000 0.279 56 C C 2.731 177.509 174.990 -0.353 0.000 1.266 56 C CA 1.640 60.399 59.018 -0.431 0.000 1.707 56 C CB -1.250 26.190 27.740 -0.500 0.000 2.059 56 C HN 0.457 nan 8.230 nan 0.000 0.481 57 K N 0.828 121.074 120.400 -0.256 0.000 2.074 57 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 57 K C 1.847 178.313 176.600 -0.224 0.000 1.048 57 K CA 1.715 57.886 56.287 -0.193 0.000 0.926 57 K CB -0.495 31.917 32.500 -0.148 0.000 0.713 57 K HN 0.399 nan 8.250 nan 0.000 0.444 58 L N 1.096 122.150 121.223 -0.281 0.000 2.201 58 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 58 L C 0.986 177.640 176.870 -0.361 0.000 1.105 58 L CA 1.527 56.192 54.840 -0.291 0.000 0.775 58 L CB -0.105 41.778 42.059 -0.294 0.000 0.913 58 L HN 0.281 nan 8.230 nan 0.000 0.440 59 N N 0.040 118.429 118.700 -0.518 0.000 2.214 59 N HA 0.045 4.785 4.740 -0.000 0.000 0.214 59 N C -0.366 174.941 175.510 -0.337 0.000 1.132 59 N CA 0.120 52.866 53.050 -0.505 0.000 0.856 59 N CB 0.024 37.990 38.487 -0.868 0.000 1.020 59 N HN 0.381 nan 8.380 nan 0.000 0.509 60 N N 1.549 120.089 118.700 -0.266 0.000 2.681 60 N HA -0.158 4.582 4.740 -0.000 0.000 0.259 60 N C -1.137 174.280 175.510 -0.156 0.000 1.066 60 N CA 0.402 53.349 53.050 -0.172 0.000 0.717 60 N CB -0.163 38.250 38.487 -0.125 0.000 0.885 60 N HN 0.136 nan 8.380 nan 0.000 0.547 61 R N 1.136 121.527 120.500 -0.181 0.000 2.807 61 R HA 0.351 4.691 4.340 -0.000 0.000 0.276 61 R C -0.204 176.058 176.300 -0.063 0.000 0.979 61 R CA -0.816 55.216 56.100 -0.114 0.000 0.928 61 R CB 0.996 31.217 30.300 -0.132 0.000 1.191 61 R HN 0.179 nan 8.270 nan 0.000 0.471 62 K N 2.549 122.953 120.400 0.006 0.000 2.349 62 K HA 0.078 4.398 4.320 -0.000 0.000 0.288 62 K C 1.111 177.777 176.600 0.110 0.000 1.058 62 K CA -0.346 55.971 56.287 0.051 0.000 0.953 62 K CB 0.480 32.998 32.500 0.031 0.000 0.997 62 K HN 0.680 nan 8.250 nan 0.000 0.477 63 W N 5.814 127.105 121.300 -0.014 0.000 2.467 63 W HA 0.011 4.671 4.660 -0.000 0.000 0.275 63 W C -0.788 176.055 176.519 0.540 0.000 1.239 63 W CA 0.034 57.406 57.345 0.045 0.000 1.266 63 W CB -0.044 29.334 29.460 -0.136 0.000 1.112 63 W HN 0.419 nan 8.180 nan 0.000 0.576 64 F N 2.300 121.901 119.950 -0.581 0.000 2.604 64 F HA 0.499 5.026 4.527 -0.000 0.000 0.316 64 F C -2.584 172.997 175.800 -0.366 0.000 1.136 64 F CA -2.503 55.118 58.000 -0.632 0.000 0.989 64 F CB 0.978 39.092 39.000 -1.477 0.000 1.258 64 F HN -0.397 nan 8.300 nan 0.000 0.451 65 P HA 0.387 nan 4.420 nan 0.000 0.275 65 P C -1.120 176.106 177.300 -0.125 0.000 1.228 65 P CA -0.291 62.258 63.100 -0.918 0.000 0.786 65 P CB 0.906 32.210 31.700 -0.660 0.000 0.927 66 A N 2.360 125.366 122.820 0.309 0.000 2.425 66 A HA 0.186 4.506 4.320 -0.000 0.000 0.249 66 A C 0.271 177.906 177.584 0.086 0.000 1.084 66 A CA -0.098 52.122 52.037 0.305 0.000 0.781 66 A CB -0.099 18.972 19.000 0.118 0.000 1.019 66 A HN 0.427 nan 8.150 nan 0.000 0.490 67 E N 2.668 122.975 120.200 0.178 0.000 2.174 67 E HA 0.226 4.576 4.350 -0.000 0.000 0.282 67 E C -1.795 174.853 176.600 0.079 0.000 0.992 67 E CA -1.931 54.526 56.400 0.095 0.000 0.803 67 E CB 1.192 30.968 29.700 0.126 0.000 1.090 67 E HN 0.324 nan 8.360 nan 0.000 0.396 68 P HA -0.207 nan 4.420 nan 0.000 0.218 68 P C 0.984 178.306 177.300 0.038 0.000 1.154 68 P CA 1.336 64.426 63.100 -0.017 0.000 0.872 68 P CB 0.488 32.172 31.700 -0.027 0.000 0.790 69 E N -0.788 119.457 120.200 0.076 0.000 2.150 69 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 69 E C 1.568 178.282 176.600 0.190 0.000 0.985 69 E CA 1.020 57.485 56.400 0.107 0.000 0.814 69 E CB -0.697 29.063 29.700 0.099 0.000 0.752 69 E HN 0.321 nan 8.360 nan 0.000 0.466 70 D N 0.096 120.657 120.400 0.268 0.000 2.123 70 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 70 D C 2.122 178.677 176.300 0.425 0.000 0.976 70 D CA 0.559 54.849 54.000 0.482 0.000 0.831 70 D CB -0.142 41.021 40.800 0.605 0.000 0.974 70 D HN -0.012 nan 8.370 nan 0.000 0.469 71 V N 1.010 121.074 119.914 0.250 0.000 2.343 71 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 71 V C 2.518 178.623 176.094 0.018 0.000 1.051 71 V CA 1.655 63.952 62.300 -0.006 0.000 1.036 71 V CB -0.460 31.245 31.823 -0.198 0.000 0.654 71 V HN 0.136 nan 8.190 nan 0.000 0.451 72 R N 0.139 120.662 120.500 0.038 0.000 2.096 72 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 72 R C 1.939 178.261 176.300 0.037 0.000 1.127 72 R CA 1.915 58.029 56.100 0.023 0.000 0.968 72 R CB -0.301 30.020 30.300 0.034 0.000 0.861 72 R HN 0.490 nan 8.270 nan 0.000 0.440 73 D N -0.473 119.987 120.400 0.100 0.000 2.183 73 D HA -0.171 4.469 4.640 -0.000 0.000 0.203 73 D C 1.486 177.769 176.300 -0.028 0.000 0.969 73 D CA 0.917 55.012 54.000 0.159 0.000 0.842 73 D CB -0.305 40.755 40.800 0.433 0.000 0.957 73 D HN 0.258 nan 8.370 nan 0.000 0.484 74 Y N 1.900 121.886 120.300 -0.524 0.000 2.089 74 Y HA -0.155 4.395 4.550 0.000 0.000 0.282 74 Y C 2.242 177.990 175.900 -0.254 0.000 1.139 74 Y CA 1.285 58.892 58.100 -0.820 0.000 1.123 74 Y CB -0.675 37.431 38.460 -0.590 0.000 0.980 74 Y HN -0.132 nan 8.280 nan 0.000 0.493 75 L N -0.354 120.718 121.223 -0.253 0.000 2.043 75 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 75 L C 2.476 179.215 176.870 -0.219 0.000 1.075 75 L CA 1.626 56.303 54.840 -0.271 0.000 0.752 75 L CB -0.840 41.139 42.059 -0.133 0.000 0.891 75 L HN 0.306 nan 8.230 nan 0.000 0.432 76 L N -1.690 119.467 121.223 -0.110 0.000 2.217 76 L HA -0.219 4.120 4.340 -0.000 0.000 0.211 76 L C 2.569 179.414 176.870 -0.043 0.000 1.107 76 L CA 0.825 55.631 54.840 -0.056 0.000 0.783 76 L CB -0.590 41.476 42.059 0.012 0.000 0.919 76 L HN 0.227 nan 8.230 nan 0.000 0.442 77 Y N 0.621 120.820 120.300 -0.168 0.000 2.200 77 Y HA -0.195 4.355 4.550 -0.000 0.000 0.290 77 Y C 2.178 177.958 175.900 -0.200 0.000 1.137 77 Y CA 1.346 59.378 58.100 -0.113 0.000 1.163 77 Y CB -0.225 38.186 38.460 -0.082 0.000 0.988 77 Y HN -0.020 nan 8.280 nan 0.000 0.518 78 L N 0.438 121.312 121.223 -0.581 0.000 1.994 78 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 78 L C 2.766 179.372 176.870 -0.441 0.000 1.071 78 L CA 2.068 56.510 54.840 -0.664 0.000 0.745 78 L CB -0.847 40.815 42.059 -0.661 0.000 0.892 78 L HN 0.314 nan 8.230 nan 0.000 0.431 79 Q N 0.140 119.753 119.800 -0.311 0.000 2.234 79 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 79 Q C 2.091 177.983 176.000 -0.180 0.000 0.980 79 Q CA 1.673 57.352 55.803 -0.206 0.000 0.869 79 Q CB 0.025 28.676 28.738 -0.146 0.000 0.912 79 Q HN 0.544 nan 8.270 nan 0.000 0.436 80 A N 0.458 123.160 122.820 -0.196 0.000 2.067 80 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 80 A C 1.860 179.332 177.584 -0.188 0.000 1.156 80 A CA 0.396 52.347 52.037 -0.142 0.000 0.683 80 A CB -0.145 18.811 19.000 -0.073 0.000 0.808 80 A HN 0.261 nan 8.150 nan 0.000 0.455 81 R N -1.117 119.190 120.500 -0.321 0.000 2.280 81 R HA 0.067 4.407 4.340 -0.000 0.000 0.207 81 R C 1.251 177.435 176.300 -0.193 0.000 1.043 81 R CA 0.646 56.565 56.100 -0.302 0.000 1.006 81 R CB -0.145 29.874 30.300 -0.469 0.000 0.885 81 R HN 0.696 nan 8.270 nan 0.000 0.467 82 G N 0.992 109.685 108.800 -0.178 0.000 2.132 82 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.234 82 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.234 82 G C 0.179 175.003 174.900 -0.127 0.000 0.989 82 G CA -0.270 44.755 45.100 -0.126 0.000 0.676 82 G HN 0.133 nan 8.290 nan 0.000 0.522 83 L N 0.379 121.500 121.223 -0.169 0.000 2.473 83 L HA 0.508 4.848 4.340 -0.000 0.000 0.268 83 L C 1.450 178.247 176.870 -0.121 0.000 1.215 83 L CA 0.016 54.764 54.840 -0.153 0.000 0.823 83 L CB 0.322 42.251 42.059 -0.217 0.000 1.099 83 L HN 0.384 nan 8.230 nan 0.000 0.483 84 A N 1.540 124.306 122.820 -0.091 0.000 2.407 84 A HA 0.232 4.552 4.320 -0.000 0.000 0.248 84 A C 1.152 178.693 177.584 -0.072 0.000 1.082 84 A CA -0.513 51.485 52.037 -0.066 0.000 0.785 84 A CB 0.687 19.661 19.000 -0.042 0.000 1.020 84 A HN 0.591 nan 8.150 nan 0.000 0.489 85 V N 2.213 122.093 119.914 -0.058 0.000 2.453 85 V HA -0.232 3.888 4.120 -0.000 0.000 0.252 85 V C 2.399 178.467 176.094 -0.044 0.000 1.068 85 V CA 2.284 64.551 62.300 -0.056 0.000 1.070 85 V CB -0.649 31.149 31.823 -0.042 0.000 0.664 85 V HN 0.873 nan 8.190 nan 0.000 0.461 86 K N -0.101 120.282 120.400 -0.029 0.000 2.103 86 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 86 K C 2.388 178.987 176.600 -0.001 0.000 1.052 86 K CA 1.743 58.022 56.287 -0.013 0.000 0.945 86 K CB -0.589 31.909 32.500 -0.004 0.000 0.722 86 K HN 0.667 nan 8.250 nan 0.000 0.443 87 T N 0.513 115.061 114.554 -0.010 0.000 2.770 87 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 87 T C 2.106 176.828 174.700 0.037 0.000 1.039 87 T CA 0.743 62.863 62.100 0.033 0.000 1.142 87 T CB -0.208 68.661 68.868 0.001 0.000 0.868 87 T HN 0.082 nan 8.240 nan 0.000 0.435 88 I N 1.382 121.897 120.570 -0.093 0.000 2.151 88 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 88 I C 3.019 179.116 176.117 -0.032 0.000 1.080 88 I CA 1.952 63.163 61.300 -0.148 0.000 1.339 88 I CB -0.524 37.373 38.000 -0.172 0.000 1.039 88 I HN 0.431 nan 8.210 nan 0.000 0.409 89 Q N 0.000 119.790 119.800 -0.017 0.000 2.124 89 Q HA -0.287 4.053 4.340 -0.000 0.000 0.202 89 Q C 2.173 178.194 176.000 0.034 0.000 0.977 89 Q CA 1.471 57.274 55.803 -0.000 0.000 0.850 89 Q CB -0.245 28.487 28.738 -0.011 0.000 0.901 89 Q HN 0.412 nan 8.270 nan 0.000 0.429 90 Q N 0.545 120.385 119.800 0.066 0.000 2.061 90 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 90 Q C 1.695 177.745 176.000 0.084 0.000 0.984 90 Q CA 1.748 57.592 55.803 0.067 0.000 0.846 90 Q CB -0.197 28.589 28.738 0.080 0.000 0.902 90 Q HN 0.555 nan 8.270 nan 0.000 0.421 91 H N -0.882 118.190 119.070 0.004 0.000 2.319 91 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 91 H C 1.927 177.256 175.328 0.002 0.000 1.092 91 H CA 1.420 57.499 56.048 0.052 0.000 1.302 91 H CB -0.048 29.798 29.762 0.140 0.000 1.373 91 H HN 0.276 nan 8.280 nan 0.000 0.497 92 L N 1.014 122.298 121.223 0.101 0.000 2.083 92 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 92 L C 2.505 179.353 176.870 -0.035 0.000 1.083 92 L CA 1.879 56.716 54.840 -0.005 0.000 0.752 92 L CB -0.959 41.086 42.059 -0.024 0.000 0.899 92 L HN 0.211 nan 8.230 nan 0.000 0.433 93 G N -1.707 107.081 108.800 -0.020 0.000 2.421 93 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 93 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 93 G C 1.425 176.291 174.900 -0.055 0.000 1.143 93 G CA 0.276 45.355 45.100 -0.035 0.000 0.784 93 G HN 0.384 nan 8.290 nan 0.000 0.541 94 Q N 0.075 119.836 119.800 -0.066 0.000 2.083 94 Q HA 0.154 4.494 4.340 -0.000 0.000 0.198 94 Q C 2.769 178.727 176.000 -0.070 0.000 0.969 94 Q CA 0.536 56.277 55.803 -0.103 0.000 0.838 94 Q CB -0.440 28.221 28.738 -0.127 0.000 0.900 94 Q HN 0.469 nan 8.270 nan 0.000 0.436 95 L N 1.107 122.294 121.223 -0.059 0.000 2.083 95 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 95 L C 1.775 178.690 176.870 0.075 0.000 1.083 95 L CA 0.910 55.734 54.840 -0.027 0.000 0.752 95 L CB -0.388 41.535 42.059 -0.227 0.000 0.899 95 L HN 0.210 nan 8.230 nan 0.000 0.433 96 N N -0.578 118.112 118.700 -0.016 0.000 2.331 96 N HA -0.156 4.584 4.740 -0.000 0.000 0.180 96 N C 1.753 177.282 175.510 0.032 0.000 1.019 96 N CA 1.052 54.101 53.050 -0.003 0.000 0.881 96 N CB -0.084 38.381 38.487 -0.037 0.000 0.972 96 N HN 0.345 nan 8.380 nan 0.000 0.435 97 M N -0.121 119.471 119.600 -0.013 0.000 2.193 97 M HA -0.056 4.424 4.480 -0.000 0.000 0.265 97 M C 1.795 178.072 176.300 -0.039 0.000 1.071 97 M CA 0.842 56.110 55.300 -0.053 0.000 1.140 97 M CB -0.020 32.491 32.600 -0.149 0.000 1.369 97 M HN 0.046 nan 8.290 nan 0.000 0.423 98 L N 0.596 121.799 121.223 -0.033 0.000 1.978 98 L HA -0.278 4.062 4.340 -0.000 0.000 0.218 98 L C 1.995 178.889 176.870 0.039 0.000 1.075 98 L CA 2.311 57.124 54.840 -0.044 0.000 0.767 98 L CB -1.260 40.792 42.059 -0.013 0.000 0.890 98 L HN 0.352 nan 8.230 nan 0.000 0.434 99 H N -0.761 118.391 119.070 0.136 0.000 2.253 99 H HA -0.171 4.385 4.556 0.000 0.000 0.296 99 H C 2.410 177.784 175.328 0.076 0.000 1.074 99 H CA 2.340 58.475 56.048 0.145 0.000 1.263 99 H CB -0.299 29.482 29.762 0.032 0.000 1.363 99 H HN 0.289 nan 8.280 nan 0.000 0.489 100 R N 0.896 121.489 120.500 0.155 0.000 2.103 100 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 100 R C 1.933 178.278 176.300 0.074 0.000 1.142 100 R CA 1.638 57.790 56.100 0.087 0.000 0.960 100 R CB -0.063 30.269 30.300 0.055 0.000 0.858 100 R HN 0.208 nan 8.270 nan 0.000 0.439 101 R N -0.517 120.020 120.500 0.062 0.000 2.313 101 R HA 0.100 4.440 4.340 -0.000 0.000 0.199 101 R C 1.718 178.064 176.300 0.076 0.000 0.958 101 R CA 0.471 56.610 56.100 0.065 0.000 1.047 101 R CB 0.261 30.584 30.300 0.038 0.000 0.955 101 R HN 0.116 nan 8.270 nan 0.000 0.481 102 S N -1.279 114.473 115.700 0.086 0.000 2.478 102 S HA 0.106 4.576 4.470 -0.000 0.000 0.222 102 S C 1.136 175.793 174.600 0.096 0.000 1.008 102 S CA 0.883 59.149 58.200 0.109 0.000 0.928 102 S CB 0.726 64.052 63.200 0.209 0.000 0.781 102 S HN 0.631 nan 8.310 nan 0.000 0.518 103 G N 0.556 109.405 108.800 0.082 0.000 2.159 103 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.227 103 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.227 103 G C -0.018 174.913 174.900 0.051 0.000 0.986 103 G CA 0.033 45.170 45.100 0.061 0.000 0.651 103 G HN 0.397 nan 8.290 nan 0.000 0.523 104 L N 0.865 122.126 121.223 0.064 0.000 2.397 104 L HA 0.667 5.007 4.340 -0.000 0.000 0.266 104 L C -1.645 175.256 176.870 0.051 0.000 1.040 104 L CA -2.442 52.424 54.840 0.043 0.000 0.800 104 L CB 1.076 43.150 42.059 0.025 0.000 1.324 104 L HN -0.052 nan 8.230 nan 0.000 0.469 105 P HA 0.269 nan 4.420 nan 0.000 0.286 105 P C -1.398 175.891 177.300 -0.018 0.000 1.261 105 P CA -0.620 62.480 63.100 0.000 0.000 0.821 105 P CB 0.811 32.496 31.700 -0.025 0.000 1.013 106 R N 3.298 123.777 120.500 -0.035 0.000 2.490 106 R HA 0.157 4.497 4.340 -0.000 0.000 0.280 106 R C -1.617 174.575 176.300 -0.179 0.000 1.077 106 R CA -1.344 54.704 56.100 -0.086 0.000 1.065 106 R CB -0.312 29.958 30.300 -0.050 0.000 1.003 106 R HN 0.350 nan 8.270 nan 0.000 0.470 107 P HA -0.156 nan 4.420 nan 0.000 0.216 107 P C 1.100 178.301 177.300 -0.164 0.000 1.153 107 P CA 1.376 64.301 63.100 -0.292 0.000 0.858 107 P CB 0.201 31.674 31.700 -0.379 0.000 0.789 108 S N -0.965 114.656 115.700 -0.132 0.000 2.465 108 S HA -0.150 4.320 4.470 -0.000 0.000 0.241 108 S C 1.327 175.887 174.600 -0.066 0.000 1.000 108 S CA 1.024 59.172 58.200 -0.085 0.000 0.964 108 S CB -1.069 62.091 63.200 -0.066 0.000 0.763 108 S HN 0.179 nan 8.310 nan 0.000 0.512 109 D N 1.359 121.716 120.400 -0.071 0.000 2.378 109 D HA 0.012 4.652 4.640 -0.000 0.000 0.222 109 D C 0.716 176.987 176.300 -0.048 0.000 0.980 109 D CA 0.293 54.262 54.000 -0.052 0.000 0.907 109 D CB 0.012 40.783 40.800 -0.049 0.000 0.899 109 D HN 0.471 nan 8.370 nan 0.000 0.527 110 S N -0.412 115.254 115.700 -0.056 0.000 2.501 110 S HA 0.274 4.744 4.470 -0.000 0.000 0.301 110 S C 1.024 175.603 174.600 -0.036 0.000 1.096 110 S CA -0.840 57.334 58.200 -0.044 0.000 1.063 110 S CB 2.060 65.231 63.200 -0.049 0.000 1.042 110 S HN -0.208 nan 8.310 nan 0.000 0.494 111 N N 2.226 120.910 118.700 -0.026 0.000 2.132 111 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 111 N C 1.977 177.476 175.510 -0.019 0.000 1.015 111 N CA 1.819 54.857 53.050 -0.020 0.000 0.864 111 N CB -1.002 37.477 38.487 -0.014 0.000 1.006 111 N HN 0.875 nan 8.380 nan 0.000 0.430 112 A N 0.461 123.271 122.820 -0.016 0.000 1.883 112 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 112 A C 2.530 180.103 177.584 -0.018 0.000 1.186 112 A CA 1.715 53.746 52.037 -0.010 0.000 0.624 112 A CB -0.722 18.278 19.000 0.000 0.000 0.822 112 A HN 0.131 nan 8.150 nan 0.000 0.444 113 V N -0.417 119.477 119.914 -0.033 0.000 2.302 113 V HA -0.170 3.950 4.120 -0.000 0.000 0.243 113 V C 2.735 178.803 176.094 -0.043 0.000 1.036 113 V CA 2.047 64.320 62.300 -0.046 0.000 1.020 113 V CB -1.031 30.748 31.823 -0.073 0.000 0.657 113 V HN 0.548 nan 8.190 nan 0.000 0.453 114 S N 0.665 116.341 115.700 -0.040 0.000 2.369 114 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 114 S C 1.939 176.521 174.600 -0.029 0.000 1.043 114 S CA 2.010 60.190 58.200 -0.035 0.000 1.074 114 S CB -0.531 62.651 63.200 -0.030 0.000 0.962 114 S HN 0.446 nan 8.310 nan 0.000 0.433 115 L N 0.547 121.755 121.223 -0.024 0.000 2.093 115 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 115 L C 2.502 179.359 176.870 -0.022 0.000 1.085 115 L CA 0.670 55.498 54.840 -0.020 0.000 0.755 115 L CB -0.528 41.522 42.059 -0.015 0.000 0.904 115 L HN 0.205 nan 8.230 nan 0.000 0.435 116 V N -0.289 119.611 119.914 -0.023 0.000 2.295 116 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 116 V C 2.534 178.607 176.094 -0.035 0.000 1.049 116 V CA 1.762 64.047 62.300 -0.025 0.000 1.024 116 V CB 0.023 31.832 31.823 -0.023 0.000 0.648 116 V HN 0.359 nan 8.190 nan 0.000 0.447 117 M N 0.382 119.958 119.600 -0.039 0.000 2.115 117 M HA -0.209 4.271 4.480 -0.000 0.000 0.258 117 M C 2.195 178.473 176.300 -0.038 0.000 1.071 117 M CA 2.047 57.321 55.300 -0.044 0.000 1.100 117 M CB -1.043 31.532 32.600 -0.043 0.000 1.292 117 M HN 0.228 nan 8.290 nan 0.000 0.415 118 R N -0.970 119.512 120.500 -0.031 0.000 2.134 118 R HA -0.249 4.091 4.340 -0.000 0.000 0.248 118 R C 2.418 178.702 176.300 -0.027 0.000 1.143 118 R CA 2.229 58.313 56.100 -0.027 0.000 0.957 118 R CB -0.726 29.561 30.300 -0.023 0.000 0.867 118 R HN 0.502 nan 8.270 nan 0.000 0.441 119 R N 0.970 121.454 120.500 -0.026 0.000 2.096 119 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 119 R C 2.163 178.445 176.300 -0.030 0.000 1.127 119 R CA 1.397 57.483 56.100 -0.024 0.000 0.968 119 R CB -0.201 30.087 30.300 -0.020 0.000 0.861 119 R HN 0.210 nan 8.270 nan 0.000 0.440 120 I N 0.435 120.982 120.570 -0.038 0.000 2.252 120 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 120 I C 2.816 178.906 176.117 -0.045 0.000 1.102 120 I CA 1.207 62.478 61.300 -0.048 0.000 1.385 120 I CB -0.317 37.644 38.000 -0.065 0.000 1.064 120 I HN 0.249 nan 8.210 nan 0.000 0.414 121 R N 1.566 122.041 120.500 -0.041 0.000 2.088 121 R HA -0.219 4.121 4.340 -0.000 0.000 0.232 121 R C 2.328 178.609 176.300 -0.030 0.000 1.136 121 R CA 1.803 57.881 56.100 -0.036 0.000 0.926 121 R CB -0.232 30.049 30.300 -0.032 0.000 0.837 121 R HN 0.126 nan 8.270 nan 0.000 0.429 122 K N 0.170 120.554 120.400 -0.027 0.000 2.059 122 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 122 K C 2.122 178.709 176.600 -0.023 0.000 1.050 122 K CA 2.341 58.614 56.287 -0.023 0.000 0.927 122 K CB -0.139 32.348 32.500 -0.020 0.000 0.714 122 K HN 0.443 nan 8.250 nan 0.000 0.447 123 E N 0.056 120.241 120.200 -0.025 0.000 2.106 123 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 123 E C 1.823 178.407 176.600 -0.027 0.000 0.984 123 E CA 0.821 57.206 56.400 -0.025 0.000 0.806 123 E CB -0.019 29.665 29.700 -0.026 0.000 0.750 123 E HN 0.270 nan 8.360 nan 0.000 0.458 124 N N 0.462 119.143 118.700 -0.032 0.000 2.109 124 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 124 N C 1.950 177.444 175.510 -0.027 0.000 1.034 124 N CA 1.310 54.340 53.050 -0.034 0.000 0.846 124 N CB -0.326 38.136 38.487 -0.043 0.000 1.010 124 N HN 0.117 nan 8.380 nan 0.000 0.425 125 V N -1.264 118.635 119.914 -0.025 0.000 3.383 125 V HA 0.016 4.136 4.120 -0.000 0.000 0.272 125 V C 0.017 176.100 176.094 -0.017 0.000 1.181 125 V CA 1.464 63.752 62.300 -0.020 0.000 1.171 125 V CB -0.445 31.366 31.823 -0.019 0.000 0.800 125 V HN -0.015 nan 8.190 nan 0.000 0.515 126 D N 0.549 120.938 120.400 -0.018 0.000 2.501 126 D HA 0.559 5.199 4.640 -0.000 0.000 0.226 126 D C 1.215 177.506 176.300 -0.015 0.000 1.198 126 D CA 0.864 54.854 54.000 -0.015 0.000 0.830 126 D CB 1.020 41.811 40.800 -0.015 0.000 1.014 126 D HN 0.599 nan 8.370 nan 0.000 0.496 127 A N -0.915 121.896 122.820 -0.016 0.000 2.600 127 A HA 0.651 4.971 4.320 -0.000 0.000 0.252 127 A C 1.386 178.962 177.584 -0.014 0.000 1.200 127 A CA 0.512 52.540 52.037 -0.016 0.000 0.981 127 A CB 0.667 19.656 19.000 -0.019 0.000 1.207 127 A HN 0.212 nan 8.150 nan 0.000 0.577 128 G N 0.207 108.999 108.800 -0.013 0.000 2.163 128 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.207 128 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.207 128 G C 0.151 175.045 174.900 -0.010 0.000 2.263 128 G CA 0.471 45.564 45.100 -0.011 0.000 1.616 128 G HN 1.264 nan 8.290 nan 0.000 0.521 129 E N 1.126 121.319 120.200 -0.012 0.000 1.845 129 E HA -0.029 4.321 4.350 -0.000 0.000 0.361 129 E C -0.258 176.339 176.600 -0.006 0.000 0.643 129 E CA 1.135 57.529 56.400 -0.011 0.000 1.340 129 E CB 0.064 29.752 29.700 -0.019 0.000 0.460 129 E HN 0.627 nan 8.360 nan 0.000 0.402 130 R N 2.695 123.197 120.500 0.003 0.000 2.673 130 R HA 0.615 4.955 4.340 -0.000 0.000 0.281 130 R C -0.908 175.406 176.300 0.023 0.000 0.991 130 R CA -0.078 56.027 56.100 0.009 0.000 0.896 130 R CB 1.867 32.173 30.300 0.011 0.000 1.201 130 R HN 0.571 nan 8.270 nan 0.000 0.457 131 A N 3.028 125.861 122.820 0.022 0.000 2.451 131 A HA 0.255 4.575 4.320 -0.000 0.000 0.266 131 A C -0.236 177.387 177.584 0.064 0.000 1.119 131 A CA -0.033 52.028 52.037 0.041 0.000 0.786 131 A CB -0.052 18.964 19.000 0.027 0.000 1.061 131 A HN 0.612 nan 8.150 nan 0.000 0.503 132 K N 0.878 121.349 120.400 0.118 0.000 2.140 132 K HA 0.423 4.743 4.320 -0.000 0.000 0.237 132 K C 0.263 176.906 176.600 0.071 0.000 1.045 132 K CA -0.167 56.201 56.287 0.135 0.000 0.896 132 K CB 0.396 33.083 32.500 0.312 0.000 1.122 132 K HN 0.905 nan 8.250 nan 0.000 0.503 133 Q N -0.710 118.978 119.800 -0.187 0.000 2.418 133 Q HA 0.622 4.962 4.340 -0.000 0.000 0.282 133 Q C -1.408 174.003 176.000 -0.981 0.000 1.044 133 Q CA -1.209 54.411 55.803 -0.304 0.000 0.813 133 Q CB 1.663 30.446 28.738 0.075 0.000 1.428 133 Q HN 0.570 nan 8.270 nan 0.000 0.402 134 A N 1.431 123.714 122.820 -0.895 0.000 2.492 134 A HA 0.271 4.591 4.320 -0.000 0.000 0.236 134 A C -0.244 177.106 177.584 -0.390 0.000 1.078 134 A CA -0.396 51.147 52.037 -0.823 0.000 0.773 134 A CB 0.084 18.973 19.000 -0.185 0.000 1.023 134 A HN 0.658 nan 8.150 nan 0.000 0.504 135 L N 1.357 122.495 121.223 -0.141 0.000 2.416 135 L HA 0.461 4.801 4.340 -0.000 0.000 0.272 135 L C 0.804 177.795 176.870 0.202 0.000 1.161 135 L CA 0.580 55.443 54.840 0.037 0.000 0.845 135 L CB 0.275 42.366 42.059 0.053 0.000 1.119 135 L HN 0.830 nan 8.230 nan 0.000 0.464 136 A N 5.087 128.014 122.820 0.178 0.000 2.425 136 A HA 0.304 4.624 4.320 -0.000 0.000 0.249 136 A C -0.693 177.093 177.584 0.335 0.000 1.084 136 A CA -0.198 51.943 52.037 0.172 0.000 0.781 136 A CB -0.265 18.780 19.000 0.076 0.000 1.019 136 A HN 0.658 nan 8.150 nan 0.000 0.490 137 F N 2.818 122.735 119.950 -0.054 0.000 2.359 137 F HA 0.377 4.904 4.527 0.000 0.000 0.369 137 F C 0.272 176.018 175.800 -0.091 0.000 1.084 137 F CA -0.469 57.332 58.000 -0.331 0.000 1.096 137 F CB 0.718 39.390 39.000 -0.547 0.000 1.335 137 F HN 0.756 nan 8.300 nan 0.000 0.457 138 E N 3.002 123.024 120.200 -0.297 0.000 2.284 138 E HA 0.351 4.701 4.350 -0.000 0.000 0.255 138 E C 0.632 176.919 176.600 -0.521 0.000 1.052 138 E CA -0.983 55.309 56.400 -0.180 0.000 0.904 138 E CB 0.820 30.514 29.700 -0.011 0.000 1.217 138 E HN 0.400 nan 8.360 nan 0.000 0.438 139 R N 0.483 120.782 120.500 -0.335 0.000 2.134 139 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 139 R C 1.916 178.052 176.300 -0.273 0.000 1.143 139 R CA 2.722 58.611 56.100 -0.353 0.000 0.957 139 R CB -1.270 28.994 30.300 -0.061 0.000 0.867 139 R HN 0.668 nan 8.270 nan 0.000 0.441 140 T N 0.891 115.333 114.554 -0.188 0.000 2.746 140 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 140 T C 1.116 175.711 174.700 -0.174 0.000 1.039 140 T CA 1.590 63.611 62.100 -0.131 0.000 1.142 140 T CB -0.331 68.505 68.868 -0.053 0.000 0.866 140 T HN 0.362 nan 8.240 nan 0.000 0.444 141 D N 0.472 120.700 120.400 -0.286 0.000 2.117 141 D HA -0.054 4.586 4.640 -0.000 0.000 0.198 141 D C 1.830 177.826 176.300 -0.507 0.000 0.982 141 D CA 0.757 54.538 54.000 -0.365 0.000 0.828 141 D CB -0.385 40.021 40.800 -0.656 0.000 0.967 141 D HN 0.254 nan 8.370 nan 0.000 0.464 142 F N 2.657 122.023 119.950 -0.973 0.000 2.046 142 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 142 F C 1.850 177.476 175.800 -0.291 0.000 1.123 142 F CA 1.366 58.988 58.000 -0.629 0.000 1.199 142 F CB -0.592 37.971 39.000 -0.727 0.000 0.972 142 F HN -0.191 nan 8.300 nan 0.000 0.474 143 D N -0.031 120.143 120.400 -0.377 0.000 2.158 143 D HA -0.220 4.420 4.640 -0.000 0.000 0.197 143 D C 2.276 178.430 176.300 -0.243 0.000 0.995 143 D CA 1.555 55.344 54.000 -0.352 0.000 0.846 143 D CB -0.421 40.248 40.800 -0.218 0.000 0.941 143 D HN 0.523 nan 8.370 nan 0.000 0.456 144 Q N -0.112 119.590 119.800 -0.164 0.000 2.049 144 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 144 Q C 2.445 178.402 176.000 -0.071 0.000 0.971 144 Q CA 0.702 56.449 55.803 -0.093 0.000 0.833 144 Q CB 0.036 28.749 28.738 -0.042 0.000 0.896 144 Q HN 0.143 nan 8.270 nan 0.000 0.434 145 V N 1.188 121.083 119.914 -0.032 0.000 2.343 145 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 145 V C 2.360 178.429 176.094 -0.042 0.000 1.051 145 V CA 2.156 64.479 62.300 0.038 0.000 1.036 145 V CB -0.536 31.399 31.823 0.188 0.000 0.654 145 V HN 0.315 nan 8.190 nan 0.000 0.451 146 R N 1.022 121.414 120.500 -0.180 0.000 2.092 146 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 146 R C 2.514 178.719 176.300 -0.159 0.000 1.119 146 R CA 1.831 57.784 56.100 -0.245 0.000 0.970 146 R CB -0.499 29.459 30.300 -0.571 0.000 0.864 146 R HN 0.609 nan 8.270 nan 0.000 0.440 147 S N -0.057 115.552 115.700 -0.151 0.000 2.419 147 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 147 S C 1.867 176.427 174.600 -0.065 0.000 1.016 147 S CA 1.100 59.239 58.200 -0.103 0.000 0.974 147 S CB -0.219 62.923 63.200 -0.097 0.000 0.786 147 S HN 0.403 nan 8.310 nan 0.000 0.492 148 L N -0.256 120.934 121.223 -0.054 0.000 2.168 148 L HA 0.277 4.617 4.340 -0.000 0.000 0.203 148 L C 2.805 179.665 176.870 -0.016 0.000 1.078 148 L CA 0.819 55.640 54.840 -0.031 0.000 0.780 148 L CB -0.293 41.752 42.059 -0.024 0.000 0.939 148 L HN 0.290 nan 8.230 nan 0.000 0.451 149 M N -0.907 118.687 119.600 -0.010 0.000 2.388 149 M HA -0.122 4.358 4.480 -0.000 0.000 0.265 149 M C 1.972 178.277 176.300 0.009 0.000 1.088 149 M CA 1.006 56.312 55.300 0.010 0.000 1.134 149 M CB -0.210 32.407 32.600 0.029 0.000 1.384 149 M HN 0.157 nan 8.290 nan 0.000 0.447 150 E N 1.159 121.352 120.200 -0.012 0.000 2.169 150 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 150 E C 1.294 177.897 176.600 0.005 0.000 1.016 150 E CA 1.314 57.708 56.400 -0.010 0.000 0.817 150 E CB 0.054 29.732 29.700 -0.036 0.000 0.736 150 E HN 0.508 nan 8.360 nan 0.000 0.462 151 N N 0.048 118.749 118.700 0.001 0.000 2.467 151 N HA -0.049 4.691 4.740 -0.000 0.000 0.184 151 N C 0.297 175.816 175.510 0.015 0.000 1.106 151 N CA 0.165 53.218 53.050 0.005 0.000 0.892 151 N CB 0.297 38.782 38.487 -0.002 0.000 0.969 151 N HN -0.079 nan 8.380 nan 0.000 0.454 152 S N 0.793 116.507 115.700 0.023 0.000 2.548 152 S HA 0.070 4.540 4.470 -0.000 0.000 0.277 152 S C 0.515 175.139 174.600 0.041 0.000 1.315 152 S CA -0.391 57.828 58.200 0.032 0.000 1.050 152 S CB 0.874 64.096 63.200 0.038 0.000 0.918 152 S HN 0.057 nan 8.310 nan 0.000 0.497 153 D N 2.731 123.154 120.400 0.038 0.000 2.349 153 D HA 0.108 4.748 4.640 -0.000 0.000 0.214 153 D C 0.366 176.698 176.300 0.053 0.000 1.063 153 D CA 0.131 54.156 54.000 0.042 0.000 0.847 153 D CB 0.210 41.028 40.800 0.030 0.000 0.933 153 D HN 0.460 nan 8.370 nan 0.000 0.513 154 R N 0.477 121.012 120.500 0.057 0.000 2.570 154 R HA 0.020 4.360 4.340 -0.000 0.000 0.277 154 R C 1.288 177.648 176.300 0.101 0.000 1.039 154 R CA -0.244 55.896 56.100 0.068 0.000 1.065 154 R CB 0.985 31.321 30.300 0.060 0.000 0.964 154 R HN 0.075 nan 8.270 nan 0.000 0.428 155 C N 2.661 122.031 119.300 0.117 0.000 2.413 155 C HA -0.155 4.305 4.460 -0.000 0.000 0.276 155 C C 2.618 177.747 174.990 0.233 0.000 1.236 155 C CA 1.086 60.217 59.018 0.189 0.000 1.735 155 C CB -0.627 27.215 27.740 0.170 0.000 2.031 155 C HN 0.841 nan 8.230 nan 0.000 0.474 156 Q N 0.048 119.940 119.800 0.154 0.000 2.045 156 Q HA -0.236 4.104 4.340 -0.000 0.000 0.206 156 Q C 1.793 177.841 176.000 0.080 0.000 0.991 156 Q CA 2.346 58.212 55.803 0.105 0.000 0.851 156 Q CB -0.233 28.544 28.738 0.066 0.000 0.911 156 Q HN 0.667 nan 8.270 nan 0.000 0.418 157 D N 0.128 120.578 120.400 0.084 0.000 2.123 157 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 157 D C 1.908 178.267 176.300 0.098 0.000 0.992 157 D CA 1.138 55.182 54.000 0.073 0.000 0.833 157 D CB -0.225 40.614 40.800 0.065 0.000 0.954 157 D HN 0.389 nan 8.370 nan 0.000 0.455 158 I N 0.533 121.192 120.570 0.149 0.000 2.315 158 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 158 I C 2.674 178.927 176.117 0.227 0.000 1.117 158 I CA 0.647 62.069 61.300 0.203 0.000 1.404 158 I CB -0.199 37.954 38.000 0.255 0.000 1.071 158 I HN -0.061 nan 8.210 nan 0.000 0.419 159 R N 1.398 121.997 120.500 0.166 0.000 2.061 159 R HA -0.164 4.176 4.340 -0.000 0.000 0.230 159 R C 2.142 178.368 176.300 -0.124 0.000 1.140 159 R CA 1.943 57.876 56.100 -0.280 0.000 0.940 159 R CB -0.190 29.698 30.300 -0.687 0.000 0.839 159 R HN 0.283 nan 8.270 nan 0.000 0.429 160 N N 1.084 119.745 118.700 -0.066 0.000 2.094 160 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 160 N C 1.581 177.116 175.510 0.042 0.000 1.023 160 N CA 1.088 54.119 53.050 -0.032 0.000 0.857 160 N CB -0.418 38.047 38.487 -0.036 0.000 1.013 160 N HN 0.168 nan 8.380 nan 0.000 0.426 161 L N 0.641 121.910 121.223 0.076 0.000 2.056 161 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 161 L C 1.992 178.960 176.870 0.164 0.000 1.078 161 L CA 1.457 56.372 54.840 0.125 0.000 0.749 161 L CB -1.040 41.089 42.059 0.116 0.000 0.901 161 L HN 0.161 nan 8.230 nan 0.000 0.433 162 A N -1.196 121.727 122.820 0.171 0.000 1.930 162 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 162 A C 2.228 179.944 177.584 0.220 0.000 1.175 162 A CA 1.638 53.807 52.037 0.219 0.000 0.627 162 A CB -1.028 18.120 19.000 0.247 0.000 0.815 162 A HN 0.531 nan 8.150 nan 0.000 0.443 163 F N 0.671 120.618 119.950 -0.004 0.000 2.084 163 F HA -0.096 4.431 4.527 0.000 0.000 0.296 163 F C 1.829 177.450 175.800 -0.299 0.000 1.111 163 F CA 1.673 59.480 58.000 -0.322 0.000 1.224 163 F CB -0.497 38.108 39.000 -0.660 0.000 0.991 163 F HN 0.120 nan 8.300 nan 0.000 0.471 164 L N 0.274 121.230 121.223 -0.445 0.000 2.129 164 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 164 L C 2.716 179.268 176.870 -0.531 0.000 1.087 164 L CA 1.350 55.811 54.840 -0.631 0.000 0.757 164 L CB -1.478 40.377 42.059 -0.339 0.000 0.896 164 L HN 0.425 nan 8.230 nan 0.000 0.434 165 G N -0.065 108.575 108.800 -0.266 0.000 2.394 165 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 165 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 165 G C 1.575 176.327 174.900 -0.246 0.000 1.165 165 G CA 0.389 45.316 45.100 -0.289 0.000 0.784 165 G HN 0.236 nan 8.290 nan 0.000 0.535 166 I N 1.445 121.901 120.570 -0.191 0.000 2.142 166 I HA -0.185 3.985 4.170 -0.000 0.000 0.240 166 I C 3.366 179.308 176.117 -0.293 0.000 1.078 166 I CA 0.999 62.202 61.300 -0.162 0.000 1.343 166 I CB -0.531 37.435 38.000 -0.057 0.000 1.046 166 I HN 0.253 nan 8.210 nan 0.000 0.405 167 A N 0.726 123.227 122.820 -0.532 0.000 1.881 167 A HA -0.340 3.980 4.320 -0.000 0.000 0.219 167 A C 2.336 179.753 177.584 -0.278 0.000 1.215 167 A CA 2.348 54.096 52.037 -0.481 0.000 0.648 167 A CB -1.401 17.197 19.000 -0.670 0.000 0.832 167 A HN 0.549 nan 8.150 nan 0.000 0.455 168 Y N 0.487 120.560 120.300 -0.379 0.000 2.200 168 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 168 Y C 2.304 178.065 175.900 -0.231 0.000 1.137 168 Y CA 1.953 59.886 58.100 -0.278 0.000 1.163 168 Y CB -0.531 37.700 38.460 -0.383 0.000 0.988 168 Y HN 0.528 nan 8.280 nan 0.000 0.518 169 N N -1.036 117.551 118.700 -0.189 0.000 2.022 169 N HA -0.228 4.512 4.740 -0.000 0.000 0.194 169 N C 1.817 177.204 175.510 -0.204 0.000 1.057 169 N CA 2.499 55.457 53.050 -0.153 0.000 0.849 169 N CB -0.298 38.165 38.487 -0.040 0.000 1.044 169 N HN 0.503 nan 8.380 nan 0.000 0.424 170 T N -1.419 113.034 114.554 -0.169 0.000 2.951 170 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 170 T C 1.367 175.946 174.700 -0.202 0.000 1.073 170 T CA 1.128 63.135 62.100 -0.155 0.000 1.134 170 T CB -0.155 68.642 68.868 -0.118 0.000 0.884 170 T HN 0.341 nan 8.240 nan 0.000 0.479 171 L N -1.320 119.755 121.223 -0.247 0.000 5.081 171 L HA -0.128 4.212 4.340 -0.000 0.000 0.423 171 L C 0.612 177.316 176.870 -0.277 0.000 1.019 171 L CA 0.334 55.011 54.840 -0.271 0.000 1.223 171 L CB -1.822 40.075 42.059 -0.270 0.000 1.940 171 L HN 0.410 nan 8.230 nan 0.000 0.675 172 L N 0.296 121.386 121.223 -0.220 0.000 2.492 172 L HA 0.009 4.349 4.340 -0.000 0.000 0.280 172 L C 1.308 178.077 176.870 -0.169 0.000 1.240 172 L CA 0.319 55.050 54.840 -0.181 0.000 0.831 172 L CB 0.165 42.156 42.059 -0.114 0.000 1.100 172 L HN 0.141 nan 8.230 nan 0.000 0.505 173 R N 1.023 121.447 120.500 -0.126 0.000 2.531 173 R HA 0.258 4.598 4.340 -0.000 0.000 0.273 173 R C 1.023 177.335 176.300 0.020 0.000 1.070 173 R CA 0.018 56.080 56.100 -0.063 0.000 1.112 173 R CB 0.752 31.042 30.300 -0.016 0.000 1.049 173 R HN 0.797 nan 8.270 nan 0.000 0.508 174 A N 2.239 125.115 122.820 0.094 0.000 1.892 174 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 174 A C 2.216 179.850 177.584 0.084 0.000 1.188 174 A CA 2.259 54.395 52.037 0.164 0.000 0.631 174 A CB -0.969 18.153 19.000 0.203 0.000 0.822 174 A HN 0.872 nan 8.150 nan 0.000 0.447 175 A N -0.262 122.592 122.820 0.056 0.000 1.997 175 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 175 A C 1.871 179.480 177.584 0.040 0.000 1.172 175 A CA 1.964 54.025 52.037 0.041 0.000 0.645 175 A CB -0.553 18.472 19.000 0.043 0.000 0.813 175 A HN 0.742 nan 8.150 nan 0.000 0.454 176 E N -0.854 119.369 120.200 0.040 0.000 2.190 176 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 176 E C 1.758 178.399 176.600 0.067 0.000 0.978 176 E CA 0.691 57.114 56.400 0.039 0.000 0.839 176 E CB -0.155 29.546 29.700 0.001 0.000 0.787 176 E HN 0.689 nan 8.360 nan 0.000 0.473 177 I N 1.628 122.244 120.570 0.077 0.000 2.353 177 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 177 I C 2.499 178.715 176.117 0.166 0.000 1.119 177 I CA 0.750 62.128 61.300 0.130 0.000 1.417 177 I CB -0.158 37.914 38.000 0.121 0.000 1.078 177 I HN 0.048 nan 8.210 nan 0.000 0.421 178 A N 0.531 123.389 122.820 0.063 0.000 2.070 178 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 178 A C 2.301 179.843 177.584 -0.071 0.000 1.159 178 A CA 1.290 53.317 52.037 -0.017 0.000 0.656 178 A CB -0.497 18.442 19.000 -0.101 0.000 0.800 178 A HN 0.321 nan 8.150 nan 0.000 0.453 179 R N -0.429 120.102 120.500 0.051 0.000 2.310 179 R HA 0.185 4.525 4.340 -0.000 0.000 0.202 179 R C -0.226 176.309 176.300 0.391 0.000 0.933 179 R CA -0.084 56.125 56.100 0.182 0.000 1.054 179 R CB -0.075 30.319 30.300 0.157 0.000 0.985 179 R HN 0.453 nan 8.270 nan 0.000 0.489 180 I N 2.111 122.888 120.570 0.344 0.000 2.587 180 I HA 0.022 4.192 4.170 -0.000 0.000 0.284 180 I C 0.516 176.859 176.117 0.378 0.000 1.134 180 I CA 0.447 61.942 61.300 0.325 0.000 1.410 180 I CB 0.313 38.493 38.000 0.301 0.000 1.392 180 I HN -0.066 nan 8.210 nan 0.000 0.545 181 R N 3.879 124.514 120.500 0.224 0.000 2.540 181 R HA 0.335 4.675 4.340 -0.000 0.000 0.287 181 R C 1.069 177.410 176.300 0.068 0.000 0.980 181 R CA -0.656 55.491 56.100 0.078 0.000 0.966 181 R CB 2.083 32.339 30.300 -0.073 0.000 1.106 181 R HN 0.448 nan 8.270 nan 0.000 0.480 182 V N 3.317 123.251 119.914 0.032 0.000 2.278 182 V HA -0.367 3.753 4.120 -0.000 0.000 0.251 182 V C 2.012 178.116 176.094 0.016 0.000 1.062 182 V CA 2.413 64.725 62.300 0.020 0.000 1.038 182 V CB -0.597 31.219 31.823 -0.010 0.000 0.646 182 V HN 0.794 nan 8.190 nan 0.000 0.447 183 K N 0.186 120.585 120.400 -0.002 0.000 2.362 183 K HA -0.211 4.109 4.320 -0.000 0.000 0.202 183 K C 1.377 177.987 176.600 0.016 0.000 1.045 183 K CA 2.048 58.332 56.287 -0.005 0.000 0.936 183 K CB -0.402 32.085 32.500 -0.022 0.000 0.747 183 K HN 0.388 nan 8.250 nan 0.000 0.467 184 D N 0.599 121.029 120.400 0.050 0.000 2.317 184 D HA 0.069 4.709 4.640 -0.000 0.000 0.211 184 D C 0.420 176.778 176.300 0.098 0.000 0.966 184 D CA 0.515 54.572 54.000 0.095 0.000 0.876 184 D CB 0.076 40.963 40.800 0.145 0.000 0.927 184 D HN 0.288 nan 8.370 nan 0.000 0.519 185 I N 0.656 121.268 120.570 0.070 0.000 2.440 185 I HA 0.095 4.265 4.170 -0.000 0.000 0.294 185 I C 0.864 177.008 176.117 0.045 0.000 0.995 185 I CA -0.158 61.181 61.300 0.065 0.000 1.306 185 I CB 1.495 39.530 38.000 0.058 0.000 1.407 185 I HN -0.153 nan 8.210 nan 0.000 0.501 186 S N 5.590 121.318 115.700 0.047 0.000 2.819 186 S HA 0.694 5.164 4.470 -0.000 0.000 0.299 186 S C -0.769 173.852 174.600 0.034 0.000 1.192 186 S CA -1.154 57.066 58.200 0.033 0.000 0.847 186 S CB 2.162 65.381 63.200 0.031 0.000 1.224 186 S HN 0.469 nan 8.310 nan 0.000 0.537 187 R N 0.552 121.068 120.500 0.027 0.000 2.795 187 R HA 0.635 4.975 4.340 -0.000 0.000 0.275 187 R C -0.449 175.866 176.300 0.024 0.000 0.981 187 R CA -0.434 55.682 56.100 0.026 0.000 0.917 187 R CB 1.762 32.074 30.300 0.021 0.000 1.202 187 R HN 0.990 nan 8.270 nan 0.000 0.469 188 T N -2.368 112.200 114.554 0.025 0.000 2.847 188 T HA 0.138 4.488 4.350 -0.000 0.000 0.279 188 T C 0.716 175.427 174.700 0.019 0.000 0.984 188 T CA -0.594 61.519 62.100 0.022 0.000 0.988 188 T CB 0.787 69.669 68.868 0.023 0.000 1.040 188 T HN 0.317 nan 8.240 nan 0.000 0.528 189 D N 1.013 121.422 120.400 0.016 0.000 2.264 189 D HA 0.026 4.666 4.640 -0.000 0.000 0.208 189 D C 2.194 178.502 176.300 0.014 0.000 0.966 189 D CA 1.221 55.229 54.000 0.013 0.000 0.864 189 D CB -0.716 40.091 40.800 0.011 0.000 0.933 189 D HN 0.844 nan 8.370 nan 0.000 0.499 190 G N -0.386 108.424 108.800 0.016 0.000 2.679 190 G HA2 0.119 4.079 3.960 -0.000 0.000 0.212 190 G HA3 0.119 4.079 3.960 -0.000 0.000 0.212 190 G C 1.224 176.135 174.900 0.019 0.000 1.137 190 G CA 0.653 45.764 45.100 0.017 0.000 0.787 190 G HN 0.444 nan 8.290 nan 0.000 0.534 191 G N -0.637 108.175 108.800 0.020 0.000 2.132 191 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.234 191 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.234 191 G C 0.381 175.298 174.900 0.028 0.000 0.989 191 G CA -0.120 44.993 45.100 0.022 0.000 0.676 191 G HN 0.635 nan 8.290 nan 0.000 0.522 192 R N -0.311 120.206 120.500 0.030 0.000 2.349 192 R HA 0.587 4.927 4.340 -0.000 0.000 0.299 192 R C 0.843 177.166 176.300 0.038 0.000 1.027 192 R CA -0.629 55.492 56.100 0.036 0.000 0.958 192 R CB 0.806 31.127 30.300 0.035 0.000 1.047 192 R HN 0.300 nan 8.270 nan 0.000 0.468 193 M N 2.942 122.570 119.600 0.046 0.000 2.228 193 M HA 0.149 4.629 4.480 -0.000 0.000 0.351 193 M C -0.366 175.963 176.300 0.049 0.000 1.233 193 M CA 0.471 55.800 55.300 0.050 0.000 1.129 193 M CB 0.547 33.184 32.600 0.061 0.000 1.604 193 M HN 0.309 nan 8.290 nan 0.000 0.457 194 L N 5.197 126.450 121.223 0.050 0.000 2.333 194 L HA 0.569 4.909 4.340 -0.000 0.000 0.280 194 L C -0.957 175.954 176.870 0.068 0.000 1.004 194 L CA -0.617 54.255 54.840 0.053 0.000 0.820 194 L CB 1.716 43.806 42.059 0.051 0.000 1.247 194 L HN 0.675 nan 8.230 nan 0.000 0.416 195 I N 2.411 123.021 120.570 0.066 0.000 2.362 195 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 195 I C -0.346 175.818 176.117 0.078 0.000 0.994 195 I CA -0.738 60.611 61.300 0.082 0.000 1.158 195 I CB 1.602 39.646 38.000 0.073 0.000 1.315 195 I HN 0.529 nan 8.210 nan 0.000 0.451 196 H N 7.339 126.431 119.070 0.037 0.000 2.690 196 H HA 0.391 4.947 4.556 -0.000 0.000 0.314 196 H C -0.908 174.442 175.328 0.037 0.000 1.069 196 H CA -0.123 55.944 56.048 0.030 0.000 1.436 196 H CB 0.741 30.519 29.762 0.027 0.000 1.462 196 H HN 0.329 nan 8.280 nan 0.000 0.511 197 I N 6.363 126.557 120.570 -0.626 0.000 2.390 197 I HA 0.186 4.356 4.170 -0.000 0.000 0.283 197 I C 1.356 177.213 176.117 -0.432 0.000 1.016 197 I CA -0.077 61.001 61.300 -0.369 0.000 1.151 197 I CB 0.694 38.575 38.000 -0.198 0.000 1.293 197 I HN 0.943 nan 8.210 nan 0.000 0.458 198 G N 7.552 116.234 108.800 -0.197 0.000 2.688 198 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.211 198 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.211 198 G C 0.753 175.637 174.900 -0.025 0.000 1.399 198 G CA 0.017 45.098 45.100 -0.032 0.000 0.901 198 G HN 0.574 nan 8.290 nan 0.000 0.555 199 R N 0.302 120.808 120.500 0.010 0.000 2.532 199 R HA 0.523 4.863 4.340 -0.000 0.000 0.272 199 R C -0.822 175.477 176.300 -0.002 0.000 1.032 199 R CA 0.381 56.487 56.100 0.011 0.000 1.089 199 R CB 1.230 31.550 30.300 0.033 0.000 1.098 199 R HN 0.478 nan 8.270 nan 0.000 0.526 200 T N -1.331 113.220 114.554 -0.005 0.000 2.821 200 T HA 0.168 4.518 4.350 -0.000 0.000 0.306 200 T C 0.647 175.346 174.700 -0.002 0.000 1.313 200 T CA -0.994 61.095 62.100 -0.018 0.000 1.012 200 T CB 1.619 70.452 68.868 -0.059 0.000 1.298 200 T HN 0.749 nan 8.240 nan 0.000 0.502 201 K N 0.230 120.628 120.400 -0.003 0.000 2.127 201 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 201 K C 1.713 178.323 176.600 0.016 0.000 1.047 201 K CA 2.451 58.749 56.287 0.018 0.000 0.927 201 K CB -0.729 31.782 32.500 0.019 0.000 0.716 201 K HN 0.838 nan 8.250 nan 0.000 0.450 202 T N -1.442 113.107 114.554 -0.008 0.000 3.069 202 T HA 0.236 4.586 4.350 -0.000 0.000 0.252 202 T C 0.231 174.931 174.700 0.000 0.000 1.053 202 T CA -0.305 61.795 62.100 0.001 0.000 0.964 202 T CB -0.130 68.736 68.868 -0.003 0.000 1.005 202 T HN 0.181 nan 8.240 nan 0.000 0.532 203 L N -1.745 119.476 121.223 -0.004 0.000 2.643 203 L HA 0.746 5.086 4.340 -0.000 0.000 0.257 203 L C -1.790 175.081 176.870 0.002 0.000 0.922 203 L CA -1.143 53.696 54.840 -0.001 0.000 0.909 203 L CB 1.823 43.877 42.059 -0.009 0.000 1.424 203 L HN -0.160 nan 8.230 nan 0.000 0.422 204 V N 2.129 122.049 119.914 0.009 0.000 2.383 204 V HA 0.789 4.909 4.120 -0.000 0.000 0.264 204 V C 0.104 176.207 176.094 0.015 0.000 1.001 204 V CA 0.458 62.767 62.300 0.014 0.000 0.828 204 V CB 0.326 32.158 31.823 0.015 0.000 1.069 204 V HN 1.067 nan 8.190 nan 0.000 0.451 205 S N 1.235 116.946 115.700 0.019 0.000 2.595 205 S HA 0.473 4.943 4.470 -0.000 0.000 0.281 205 S C 0.951 175.579 174.600 0.047 0.000 1.117 205 S CA 0.226 58.442 58.200 0.026 0.000 0.873 205 S CB 2.184 65.397 63.200 0.022 0.000 1.108 205 S HN 0.818 nan 8.310 nan 0.000 0.477 206 T N -0.755 113.827 114.554 0.048 0.000 3.160 206 T HA 0.228 4.578 4.350 -0.000 0.000 0.257 206 T C 1.564 176.318 174.700 0.090 0.000 1.147 206 T CA 0.774 62.914 62.100 0.065 0.000 1.064 206 T CB -0.527 68.364 68.868 0.038 0.000 0.949 206 T HN 0.875 nan 8.240 nan 0.000 0.526 207 A N 1.668 124.533 122.820 0.075 0.000 1.844 207 A HA 0.581 4.901 4.320 -0.000 0.000 0.212 207 A C 1.813 179.468 177.584 0.118 0.000 1.221 207 A CA 0.773 52.860 52.037 0.083 0.000 0.607 207 A CB -1.354 17.673 19.000 0.045 0.000 0.878 207 A HN 1.416 nan 8.150 nan 0.000 0.451 208 G N -1.648 107.177 108.800 0.041 0.000 2.740 208 G HA2 0.067 4.027 3.960 -0.000 0.000 0.250 208 G HA3 0.067 4.027 3.960 -0.000 0.000 0.250 208 G C 0.168 175.010 174.900 -0.096 0.000 1.358 208 G CA 0.650 45.711 45.100 -0.065 0.000 0.897 208 G HN 1.958 nan 8.290 nan 0.000 0.567 209 V N -3.610 116.177 119.914 -0.212 0.000 3.103 209 V HA 0.950 5.070 4.120 -0.000 0.000 0.318 209 V C -0.166 175.836 176.094 -0.153 0.000 1.114 209 V CA -0.486 61.734 62.300 -0.134 0.000 1.020 209 V CB 2.157 33.917 31.823 -0.104 0.000 1.085 209 V HN 1.084 nan 8.190 nan 0.000 0.446 210 E N 1.696 121.872 120.200 -0.040 0.000 2.186 210 E HA 0.422 4.772 4.350 -0.000 0.000 0.255 210 E C -0.958 175.639 176.600 -0.005 0.000 0.881 210 E CA -0.462 55.944 56.400 0.011 0.000 0.752 210 E CB 1.027 30.767 29.700 0.067 0.000 1.176 210 E HN 0.674 nan 8.360 nan 0.000 0.421 211 K N 2.206 122.598 120.400 -0.013 0.000 2.248 211 K HA 0.581 4.901 4.320 -0.000 0.000 0.281 211 K C -0.523 176.080 176.600 0.006 0.000 1.054 211 K CA -0.686 55.591 56.287 -0.017 0.000 0.903 211 K CB 1.677 34.154 32.500 -0.038 0.000 1.077 211 K HN 0.422 nan 8.250 nan 0.000 0.474 212 A N 5.067 127.890 122.820 0.005 0.000 2.289 212 A HA 0.473 4.793 4.320 -0.000 0.000 0.298 212 A C 0.017 177.612 177.584 0.019 0.000 1.208 212 A CA -0.699 51.349 52.037 0.018 0.000 0.845 212 A CB 0.258 19.269 19.000 0.018 0.000 1.125 212 A HN 0.704 nan 8.150 nan 0.000 0.517 213 L N 2.076 123.319 121.223 0.034 0.000 2.399 213 L HA 0.433 4.773 4.340 -0.000 0.000 0.265 213 L C 1.188 178.090 176.870 0.053 0.000 1.089 213 L CA -0.584 54.283 54.840 0.045 0.000 0.802 213 L CB 1.537 43.632 42.059 0.061 0.000 1.180 213 L HN 0.887 nan 8.230 nan 0.000 0.454 214 S N 0.489 116.231 115.700 0.070 0.000 2.624 214 S HA 0.258 4.728 4.470 -0.000 0.000 0.263 214 S C 1.043 175.686 174.600 0.072 0.000 1.287 214 S CA -0.686 57.559 58.200 0.074 0.000 0.990 214 S CB 0.773 64.032 63.200 0.098 0.000 0.950 214 S HN 0.556 nan 8.310 nan 0.000 0.561 215 L N 1.094 122.354 121.223 0.061 0.000 2.083 215 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 215 L C 2.797 179.704 176.870 0.063 0.000 1.083 215 L CA 1.551 56.424 54.840 0.054 0.000 0.752 215 L CB -1.190 40.894 42.059 0.042 0.000 0.899 215 L HN 0.995 nan 8.230 nan 0.000 0.433 216 G N -0.784 108.060 108.800 0.074 0.000 2.404 216 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 216 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 216 G C 1.536 176.503 174.900 0.113 0.000 1.174 216 G CA 0.771 45.919 45.100 0.080 0.000 0.780 216 G HN 0.192 nan 8.290 nan 0.000 0.537 217 V N 0.918 120.919 119.914 0.145 0.000 2.667 217 V HA -0.111 4.009 4.120 -0.000 0.000 0.252 217 V C 3.065 179.238 176.094 0.132 0.000 1.065 217 V CA 2.071 64.472 62.300 0.169 0.000 1.083 217 V CB -0.607 31.316 31.823 0.167 0.000 0.692 217 V HN 0.341 nan 8.190 nan 0.000 0.468 218 T N -0.445 114.170 114.554 0.103 0.000 2.746 218 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 218 T C 1.999 176.752 174.700 0.088 0.000 1.039 218 T CA 1.524 63.676 62.100 0.088 0.000 1.142 218 T CB -0.139 68.769 68.868 0.067 0.000 0.866 218 T HN 0.414 nan 8.240 nan 0.000 0.444 219 K N 0.494 120.943 120.400 0.082 0.000 2.002 219 K HA 0.023 4.343 4.320 -0.000 0.000 0.209 219 K C 2.283 178.941 176.600 0.097 0.000 1.048 219 K CA 1.054 57.386 56.287 0.074 0.000 0.930 219 K CB -0.398 32.138 32.500 0.059 0.000 0.714 219 K HN 0.246 nan 8.250 nan 0.000 0.438 220 L N 0.663 121.956 121.223 0.117 0.000 2.051 220 L HA -0.271 4.069 4.340 -0.000 0.000 0.214 220 L C 2.304 179.288 176.870 0.190 0.000 1.076 220 L CA 1.198 56.128 54.840 0.149 0.000 0.758 220 L CB -0.475 41.690 42.059 0.177 0.000 0.890 220 L HN 0.063 nan 8.230 nan 0.000 0.433 221 V N -0.580 119.443 119.914 0.181 0.000 2.307 221 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 221 V C 2.286 178.488 176.094 0.180 0.000 1.045 221 V CA 1.785 64.210 62.300 0.209 0.000 1.024 221 V CB -0.590 31.333 31.823 0.167 0.000 0.651 221 V HN 0.447 nan 8.190 nan 0.000 0.449 222 E N 0.153 120.419 120.200 0.111 0.000 2.070 222 E HA -0.300 4.050 4.350 -0.000 0.000 0.197 222 E C 2.432 179.062 176.600 0.050 0.000 1.004 222 E CA 1.653 58.089 56.400 0.060 0.000 0.805 222 E CB -0.281 29.446 29.700 0.045 0.000 0.744 222 E HN 0.423 nan 8.360 nan 0.000 0.451 223 R N 0.482 121.034 120.500 0.087 0.000 2.096 223 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 223 R C 2.231 178.591 176.300 0.101 0.000 1.127 223 R CA 1.544 57.693 56.100 0.081 0.000 0.968 223 R CB -0.294 30.067 30.300 0.102 0.000 0.861 223 R HN 0.477 nan 8.270 nan 0.000 0.440 224 W N 1.105 122.410 121.300 0.009 0.000 2.381 224 W HA -0.189 4.471 4.660 -0.000 0.000 0.301 224 W C 1.413 177.907 176.519 -0.042 0.000 1.205 224 W CA 1.027 58.368 57.345 -0.006 0.000 1.285 224 W CB -0.302 29.151 29.460 -0.011 0.000 1.133 224 W HN 0.067 nan 8.180 nan 0.000 0.521 225 I N 1.255 121.586 120.570 -0.400 0.000 2.142 225 I HA -0.366 3.804 4.170 -0.000 0.000 0.240 225 I C 2.937 178.813 176.117 -0.403 0.000 1.078 225 I CA 1.872 62.868 61.300 -0.506 0.000 1.343 225 I CB -1.033 36.851 38.000 -0.194 0.000 1.046 225 I HN -0.000 nan 8.210 nan 0.000 0.405 226 S N 0.532 116.099 115.700 -0.221 0.000 2.377 226 S HA -0.247 4.223 4.470 -0.000 0.000 0.224 226 S C 2.112 176.601 174.600 -0.184 0.000 1.042 226 S CA 2.216 60.322 58.200 -0.157 0.000 1.086 226 S CB -0.684 62.469 63.200 -0.078 0.000 0.995 226 S HN 0.311 nan 8.310 nan 0.000 0.428 227 V N 1.668 121.474 119.914 -0.180 0.000 2.970 227 V HA -0.009 4.111 4.120 -0.000 0.000 0.260 227 V C 2.359 178.304 176.094 -0.248 0.000 1.100 227 V CA 2.124 64.335 62.300 -0.150 0.000 1.122 227 V CB -0.459 31.334 31.823 -0.051 0.000 0.721 227 V HN 0.853 nan 8.190 nan 0.000 0.483 228 S N -0.844 114.559 115.700 -0.495 0.000 2.468 228 S HA 0.274 4.744 4.470 -0.000 0.000 0.226 228 S C 1.723 176.089 174.600 -0.389 0.000 1.051 228 S CA 0.804 58.631 58.200 -0.621 0.000 0.943 228 S CB 0.452 62.735 63.200 -1.529 0.000 0.810 228 S HN 1.522 nan 8.310 nan 0.000 0.509 229 G N 1.198 109.789 108.800 -0.348 0.000 2.137 229 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.237 229 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.237 229 G C 0.753 175.538 174.900 -0.191 0.000 1.002 229 G CA 0.538 45.510 45.100 -0.214 0.000 0.702 229 G HN 1.420 nan 8.290 nan 0.000 0.515 230 V N -2.856 116.900 119.914 -0.264 0.000 3.078 230 V HA 0.369 4.489 4.120 -0.000 0.000 0.265 230 V C 2.484 178.514 176.094 -0.108 0.000 1.122 230 V CA 2.115 64.321 62.300 -0.158 0.000 1.141 230 V CB -0.441 31.292 31.823 -0.149 0.000 0.735 230 V HN 1.432 nan 8.190 nan 0.000 0.498 231 A N -0.083 122.661 122.820 -0.127 0.000 2.238 231 A HA 0.034 4.354 4.320 -0.000 0.000 0.208 231 A C 1.644 179.187 177.584 -0.068 0.000 1.177 231 A CA 0.831 52.816 52.037 -0.086 0.000 0.804 231 A CB -0.566 18.382 19.000 -0.087 0.000 0.823 231 A HN 0.491 nan 8.150 nan 0.000 0.482 232 D N 0.428 120.785 120.400 -0.071 0.000 2.218 232 D HA -0.067 4.573 4.640 -0.000 0.000 0.204 232 D C 0.015 176.289 176.300 -0.044 0.000 0.976 232 D CA 1.304 55.271 54.000 -0.055 0.000 0.853 232 D CB 0.120 40.889 40.800 -0.052 0.000 0.939 232 D HN 0.432 nan 8.370 nan 0.000 0.481 233 D N -1.821 118.552 120.400 -0.044 0.000 2.575 233 D HA 0.151 4.791 4.640 -0.000 0.000 0.250 233 D C -2.083 174.190 176.300 -0.045 0.000 1.279 233 D CA -2.112 51.863 54.000 -0.041 0.000 0.925 233 D CB 2.028 42.806 40.800 -0.038 0.000 1.261 233 D HN -0.258 nan 8.370 nan 0.000 0.567 234 P HA -0.115 nan 4.420 nan 0.000 0.217 234 P C 0.699 177.966 177.300 -0.054 0.000 1.148 234 P CA 0.978 64.053 63.100 -0.041 0.000 0.834 234 P CB 0.313 31.991 31.700 -0.036 0.000 0.783 235 N N -1.133 117.524 118.700 -0.072 0.000 2.383 235 N HA 0.008 4.747 4.740 -0.000 0.000 0.192 235 N C 0.289 175.691 175.510 -0.180 0.000 1.141 235 N CA 0.172 53.153 53.050 -0.114 0.000 0.851 235 N CB -0.334 38.092 38.487 -0.102 0.000 0.976 235 N HN 0.158 nan 8.380 nan 0.000 0.465 236 N N 0.734 119.364 118.700 -0.116 0.000 2.508 236 N HA 0.037 4.777 4.740 -0.000 0.000 0.264 236 N C -0.353 175.109 175.510 -0.079 0.000 1.216 236 N CA 0.086 53.081 53.050 -0.092 0.000 0.943 236 N CB 0.309 38.784 38.487 -0.021 0.000 1.113 236 N HN 0.007 nan 8.380 nan 0.000 0.447 237 Y N 1.218 121.564 120.300 0.078 0.000 2.397 237 Y HA -0.021 4.529 4.550 -0.000 0.000 0.335 237 Y C 1.441 177.415 175.900 0.124 0.000 1.213 237 Y CA -0.195 57.974 58.100 0.113 0.000 1.391 237 Y CB 0.471 39.014 38.460 0.139 0.000 1.293 237 Y HN 0.433 nan 8.280 nan 0.000 0.557 238 L N 2.087 123.495 121.223 0.309 0.000 2.012 238 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 238 L C -0.001 176.941 176.870 0.119 0.000 1.073 238 L CA 1.628 56.547 54.840 0.130 0.000 0.748 238 L CB -0.528 41.548 42.059 0.029 0.000 0.891 238 L HN 0.421 nan 8.230 nan 0.000 0.431 239 F N -0.672 119.475 119.950 0.329 0.000 2.422 239 F HA 0.480 5.007 4.527 -0.000 0.000 0.333 239 F C 0.653 176.579 175.800 0.211 0.000 1.095 239 F CA -0.503 57.619 58.000 0.204 0.000 1.038 239 F CB 0.870 39.839 39.000 -0.052 0.000 1.156 239 F HN 0.174 nan 8.300 nan 0.000 0.483 240 C N 0.683 120.231 119.300 0.413 0.000 3.336 240 C HA 0.771 5.231 4.460 -0.000 0.000 0.339 240 C C -0.576 174.550 174.990 0.227 0.000 1.468 240 C CA -1.658 57.534 59.018 0.290 0.000 1.287 240 C CB 1.729 29.651 27.740 0.302 0.000 1.682 240 C HN 0.993 nan 8.230 nan 0.000 0.451 241 R N 0.768 121.363 120.500 0.159 0.000 2.582 241 R HA 0.757 5.097 4.340 -0.000 0.000 0.271 241 R C -1.292 175.105 176.300 0.163 0.000 1.078 241 R CA -0.318 55.852 56.100 0.117 0.000 1.127 241 R CB 0.450 30.796 30.300 0.076 0.000 1.038 241 R HN 0.606 nan 8.270 nan 0.000 0.500 242 V N 2.760 122.756 119.914 0.136 0.000 2.525 242 V HA 0.339 4.459 4.120 -0.000 0.000 0.299 242 V C 0.083 176.231 176.094 0.091 0.000 1.034 242 V CA -0.910 61.477 62.300 0.145 0.000 0.863 242 V CB 1.683 33.626 31.823 0.199 0.000 0.999 242 V HN 0.746 nan 8.190 nan 0.000 0.423 243 R N 2.860 123.405 120.500 0.074 0.000 2.649 243 R HA 0.244 4.584 4.340 -0.000 0.000 0.270 243 R C 1.573 177.902 176.300 0.048 0.000 1.105 243 R CA -0.499 55.633 56.100 0.054 0.000 1.193 243 R CB 0.831 31.158 30.300 0.045 0.000 1.120 243 R HN 0.819 nan 8.270 nan 0.000 0.561 244 K N 1.000 121.423 120.400 0.039 0.000 2.173 244 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 244 K C 0.937 177.557 176.600 0.034 0.000 1.046 244 K CA 2.279 58.586 56.287 0.034 0.000 0.929 244 K CB -0.296 32.220 32.500 0.028 0.000 0.720 244 K HN 0.579 nan 8.250 nan 0.000 0.453 245 N N 0.554 119.273 118.700 0.033 0.000 2.449 245 N HA 0.001 4.741 4.740 -0.000 0.000 0.191 245 N C 1.077 176.608 175.510 0.035 0.000 1.161 245 N CA 0.941 54.009 53.050 0.030 0.000 0.863 245 N CB 0.198 38.699 38.487 0.024 0.000 0.980 245 N HN 0.549 nan 8.380 nan 0.000 0.458 246 G N -0.862 107.966 108.800 0.046 0.000 2.179 246 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 246 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 246 G C -0.201 174.735 174.900 0.060 0.000 0.977 246 G CA 0.395 45.529 45.100 0.058 0.000 0.641 246 G HN 0.347 nan 8.290 nan 0.000 0.533 247 V N 1.584 121.527 119.914 0.048 0.000 2.508 247 V HA 0.632 4.752 4.120 -0.000 0.000 0.281 247 V C 1.256 177.388 176.094 0.063 0.000 1.041 247 V CA -0.126 62.199 62.300 0.041 0.000 1.016 247 V CB 0.761 32.599 31.823 0.026 0.000 0.984 247 V HN 0.978 nan 8.190 nan 0.000 0.478 248 A N 4.088 126.944 122.820 0.060 0.000 2.261 248 A HA 0.743 5.063 4.320 -0.000 0.000 0.275 248 A C 0.643 178.273 177.584 0.078 0.000 1.246 248 A CA 0.285 52.382 52.037 0.099 0.000 0.810 248 A CB 0.240 19.263 19.000 0.038 0.000 1.168 248 A HN 1.872 nan 8.150 nan 0.000 0.506 249 A N -0.183 122.697 122.820 0.101 0.000 3.200 249 A HA 0.576 4.896 4.320 -0.000 0.000 0.274 249 A C -2.898 174.746 177.584 0.100 0.000 1.220 249 A CA -0.848 51.238 52.037 0.081 0.000 0.904 249 A CB -0.157 18.890 19.000 0.080 0.000 1.415 249 A HN 0.477 nan 8.150 nan 0.000 0.630 250 P HA 0.387 nan 4.420 nan 0.000 0.269 250 P C 0.091 177.446 177.300 0.092 0.000 1.215 250 P CA 0.337 63.492 63.100 0.092 0.000 0.780 250 P CB 1.139 32.857 31.700 0.031 0.000 0.898 251 S N 0.487 116.264 115.700 0.127 0.000 2.537 251 S HA 0.622 5.092 4.470 -0.000 0.000 0.271 251 S C -0.074 174.597 174.600 0.118 0.000 1.148 251 S CA -0.129 58.144 58.200 0.121 0.000 0.868 251 S CB 1.133 64.424 63.200 0.153 0.000 1.115 251 S HN 0.316 nan 8.310 nan 0.000 0.461 252 A N 2.199 125.040 122.820 0.034 0.000 2.252 252 A HA 0.273 4.593 4.320 -0.000 0.000 0.213 252 A C 1.709 179.261 177.584 -0.055 0.000 1.188 252 A CA 1.142 53.121 52.037 -0.096 0.000 0.863 252 A CB -0.513 18.432 19.000 -0.090 0.000 0.893 252 A HN 1.206 nan 8.150 nan 0.000 0.495 253 T N -3.124 111.486 114.554 0.093 0.000 3.056 253 T HA 0.164 4.514 4.350 -0.000 0.000 0.241 253 T C 1.085 175.941 174.700 0.259 0.000 1.006 253 T CA 0.884 63.068 62.100 0.140 0.000 1.115 253 T CB -0.525 68.391 68.868 0.080 0.000 0.939 253 T HN 0.509 nan 8.240 nan 0.000 0.462 254 S N 1.115 116.956 115.700 0.235 0.000 2.489 254 S HA 0.518 4.987 4.470 -0.000 0.000 0.291 254 S C -0.508 174.196 174.600 0.173 0.000 1.151 254 S CA -0.763 57.545 58.200 0.180 0.000 1.082 254 S CB 1.242 64.504 63.200 0.103 0.000 1.019 254 S HN 0.544 nan 8.310 nan 0.000 0.492 255 Q N 1.503 121.273 119.800 -0.051 0.000 2.205 255 Q HA 0.434 4.774 4.340 -0.000 0.000 0.249 255 Q C -0.612 175.324 176.000 -0.106 0.000 0.948 255 Q CA -1.033 54.595 55.803 -0.292 0.000 0.895 255 Q CB 1.145 29.569 28.738 -0.524 0.000 1.249 255 Q HN 0.724 nan 8.270 nan 0.000 0.458 256 L N 1.683 122.855 121.223 -0.086 0.000 2.455 256 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 256 L C -0.173 176.646 176.870 -0.086 0.000 1.174 256 L CA 0.538 55.349 54.840 -0.049 0.000 0.869 256 L CB 0.710 42.740 42.059 -0.047 0.000 1.130 256 L HN 0.699 nan 8.230 nan 0.000 0.474 257 S N 5.086 120.751 115.700 -0.059 0.000 2.572 257 S HA 0.135 4.605 4.470 -0.000 0.000 0.279 257 S C 1.400 175.968 174.600 -0.053 0.000 1.341 257 S CA -0.472 57.701 58.200 -0.045 0.000 1.043 257 S CB 0.381 63.570 63.200 -0.019 0.000 0.887 257 S HN 0.729 nan 8.310 nan 0.000 0.516 258 L N 2.688 123.895 121.223 -0.027 0.000 2.129 258 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 258 L C 2.771 179.644 176.870 0.005 0.000 1.087 258 L CA 1.644 56.476 54.840 -0.013 0.000 0.757 258 L CB -0.875 41.189 42.059 0.009 0.000 0.896 258 L HN 0.945 nan 8.230 nan 0.000 0.434 259 S N -0.609 115.092 115.700 0.002 0.000 2.436 259 S HA -0.002 4.468 4.470 -0.000 0.000 0.228 259 S C 2.091 176.723 174.600 0.053 0.000 1.014 259 S CA 0.585 58.801 58.200 0.028 0.000 0.950 259 S CB -0.130 63.074 63.200 0.007 0.000 0.784 259 S HN 0.395 nan 8.310 nan 0.000 0.504 260 A N 2.705 125.517 122.820 -0.013 0.000 1.840 260 A HA 0.196 4.516 4.320 -0.000 0.000 0.214 260 A C 2.212 179.720 177.584 -0.126 0.000 1.198 260 A CA 1.077 53.078 52.037 -0.061 0.000 0.608 260 A CB -0.965 17.978 19.000 -0.095 0.000 0.839 260 A HN 0.448 nan 8.150 nan 0.000 0.443 261 L N -0.765 120.338 121.223 -0.199 0.000 2.081 261 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 261 L C 2.731 179.576 176.870 -0.042 0.000 1.080 261 L CA 1.927 56.550 54.840 -0.360 0.000 0.754 261 L CB -0.890 40.980 42.059 -0.315 0.000 0.893 261 L HN 0.670 nan 8.230 nan 0.000 0.433 262 H N 0.185 119.257 119.070 0.004 0.000 2.357 262 H HA -0.125 4.431 4.556 -0.000 0.000 0.301 262 H C 2.037 177.446 175.328 0.135 0.000 1.082 262 H CA 1.591 57.704 56.048 0.109 0.000 1.342 262 H CB 0.169 29.956 29.762 0.042 0.000 1.389 262 H HN 0.325 nan 8.280 nan 0.000 0.511 263 G N 0.814 109.640 108.800 0.043 0.000 2.443 263 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 263 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 263 G C 1.926 176.813 174.900 -0.021 0.000 1.131 263 G CA 0.548 45.646 45.100 -0.003 0.000 0.775 263 G HN 0.394 nan 8.290 nan 0.000 0.547 264 I N -0.304 120.221 120.570 -0.075 0.000 2.208 264 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 264 I C 2.385 178.467 176.117 -0.057 0.000 1.097 264 I CA 0.938 62.162 61.300 -0.126 0.000 1.363 264 I CB -0.222 37.592 38.000 -0.309 0.000 1.051 264 I HN 0.077 nan 8.210 nan 0.000 0.413 265 F N 0.777 120.723 119.950 -0.007 0.000 2.134 265 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 265 F C 2.465 178.358 175.800 0.155 0.000 1.097 265 F CA 1.730 59.766 58.000 0.059 0.000 1.264 265 F CB -1.014 37.987 39.000 0.003 0.000 1.001 265 F HN 0.018 nan 8.300 nan 0.000 0.479 266 G N -1.122 107.779 108.800 0.168 0.000 2.408 266 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.215 266 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.215 266 G C 1.862 176.867 174.900 0.174 0.000 1.156 266 G CA 0.633 45.805 45.100 0.120 0.000 0.793 266 G HN 0.440 nan 8.290 nan 0.000 0.535 267 A N 0.790 123.683 122.820 0.123 0.000 1.865 267 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 267 A C 2.521 180.203 177.584 0.164 0.000 1.191 267 A CA 2.578 54.681 52.037 0.109 0.000 0.623 267 A CB -1.212 17.823 19.000 0.058 0.000 0.826 267 A HN 0.269 nan 8.150 nan 0.000 0.444 268 T N -0.962 113.715 114.554 0.206 0.000 2.665 268 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 268 T C 1.917 176.872 174.700 0.424 0.000 1.035 268 T CA 1.655 63.928 62.100 0.289 0.000 1.151 268 T CB -0.541 68.507 68.868 0.300 0.000 0.862 268 T HN 0.654 nan 8.240 nan 0.000 0.438 269 H N 1.056 120.378 119.070 0.420 0.000 2.389 269 H HA 0.060 4.616 4.556 -0.000 0.000 0.299 269 H C 2.593 177.989 175.328 0.113 0.000 1.081 269 H CA 1.460 57.611 56.048 0.172 0.000 1.345 269 H CB -0.062 29.637 29.762 -0.106 0.000 1.393 269 H HN 0.240 nan 8.280 nan 0.000 0.520 270 R N 0.086 120.708 120.500 0.203 0.000 2.081 270 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 270 R C 2.615 178.938 176.300 0.037 0.000 1.131 270 R CA 1.279 57.450 56.100 0.119 0.000 0.960 270 R CB -0.301 30.065 30.300 0.110 0.000 0.856 270 R HN 0.271 nan 8.270 nan 0.000 0.436 271 L N 0.714 121.967 121.223 0.051 0.000 1.997 271 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 271 L C 1.929 178.755 176.870 -0.074 0.000 1.074 271 L CA 1.950 56.798 54.840 0.013 0.000 0.763 271 L CB -0.313 41.781 42.059 0.059 0.000 0.890 271 L HN 0.253 nan 8.230 nan 0.000 0.434 272 I N -2.169 118.309 120.570 -0.153 0.000 2.277 272 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 272 I C 1.403 177.133 176.117 -0.645 0.000 1.094 272 I CA 1.216 62.259 61.300 -0.428 0.000 1.393 272 I CB -0.148 37.483 38.000 -0.615 0.000 1.078 272 I HN 0.214 nan 8.210 nan 0.000 0.417 273 Y N 0.602 120.732 120.300 -0.283 0.000 2.467 273 Y HA 0.472 5.022 4.550 -0.000 0.000 0.250 273 Y C 1.268 177.088 175.900 -0.135 0.000 1.155 273 Y CA 0.083 58.033 58.100 -0.250 0.000 1.249 273 Y CB -0.152 38.062 38.460 -0.411 0.000 1.146 273 Y HN 0.165 nan 8.280 nan 0.000 0.524 274 G N 0.971 109.771 108.800 0.000 0.000 2.760 274 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.246 274 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.246 274 G C -0.099 174.840 174.900 0.065 0.000 1.359 274 G CA -0.888 44.229 45.100 0.028 0.000 0.861 274 G HN 0.621 nan 8.290 nan 0.000 0.541 275 A N 0.075 122.927 122.820 0.053 0.000 2.531 275 A HA 0.523 4.843 4.320 -0.000 0.000 0.236 275 A C 1.009 178.629 177.584 0.060 0.000 1.062 275 A CA 1.424 53.495 52.037 0.057 0.000 0.760 275 A CB 0.015 19.038 19.000 0.039 0.000 0.995 275 A HN 1.715 nan 8.150 nan 0.000 0.501 276 K N 2.659 123.094 120.400 0.058 0.000 2.202 276 K HA 0.212 4.532 4.320 -0.000 0.000 0.264 276 K C -0.147 176.466 176.600 0.022 0.000 1.010 276 K CA -0.624 55.688 56.287 0.041 0.000 0.940 276 K CB 0.531 33.045 32.500 0.023 0.000 0.983 276 K HN 0.639 nan 8.250 nan 0.000 0.475 277 D N 1.205 121.613 120.400 0.013 0.000 2.535 277 D HA -0.162 4.478 4.640 -0.000 0.000 0.223 277 D C 0.265 176.568 176.300 0.005 0.000 1.264 277 D CA 0.726 54.730 54.000 0.007 0.000 0.883 277 D CB 0.490 41.289 40.800 -0.001 0.000 1.245 277 D HN 0.768 nan 8.370 nan 0.000 0.539 278 D N -1.245 119.157 120.400 0.004 0.000 2.339 278 D HA -0.071 4.569 4.640 -0.000 0.000 0.217 278 D C 1.581 177.879 176.300 -0.002 0.000 1.050 278 D CA 0.540 54.541 54.000 0.002 0.000 0.856 278 D CB -0.516 40.286 40.800 0.003 0.000 0.922 278 D HN 0.239 nan 8.370 nan 0.000 0.518 279 S N 0.407 116.105 115.700 -0.004 0.000 2.400 279 S HA -0.008 4.462 4.470 -0.000 0.000 0.232 279 S C 2.099 176.691 174.600 -0.013 0.000 1.025 279 S CA 0.986 59.181 58.200 -0.008 0.000 0.993 279 S CB -1.105 62.090 63.200 -0.008 0.000 0.808 279 S HN 0.610 nan 8.310 nan 0.000 0.478 280 G N 0.980 109.771 108.800 -0.015 0.000 2.143 280 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 280 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 280 G C -0.123 174.756 174.900 -0.034 0.000 0.991 280 G CA 0.350 45.437 45.100 -0.022 0.000 0.689 280 G HN 0.724 nan 8.290 nan 0.000 0.522 281 Q N -0.550 119.231 119.800 -0.031 0.000 2.396 281 Q HA 0.626 4.966 4.340 -0.000 0.000 0.221 281 Q C 0.647 176.607 176.000 -0.067 0.000 1.025 281 Q CA -0.382 55.398 55.803 -0.039 0.000 0.946 281 Q CB 0.996 29.724 28.738 -0.016 0.000 1.224 281 Q HN 0.345 nan 8.270 nan 0.000 0.539 282 R N 0.182 120.618 120.500 -0.106 0.000 2.486 282 R HA 0.213 4.553 4.340 -0.000 0.000 0.286 282 R C -0.930 175.283 176.300 -0.144 0.000 0.999 282 R CA -0.557 55.392 56.100 -0.252 0.000 0.993 282 R CB 0.683 30.696 30.300 -0.480 0.000 1.084 282 R HN 0.685 nan 8.270 nan 0.000 0.487 283 Y N -0.392 119.893 120.300 -0.026 0.000 4.134 283 Y HA -0.215 4.335 4.550 0.000 0.000 0.234 283 Y C 0.919 176.750 175.900 -0.115 0.000 1.200 283 Y CA -0.052 58.016 58.100 -0.054 0.000 1.958 283 Y CB -2.199 36.242 38.460 -0.031 0.000 1.605 283 Y HN 0.632 nan 8.280 nan 0.000 0.690 284 L N -1.381 119.830 121.223 -0.019 0.000 2.478 284 L HA 0.294 4.634 4.340 -0.000 0.000 0.223 284 L C 1.427 178.109 176.870 -0.313 0.000 1.140 284 L CA 1.018 55.797 54.840 -0.102 0.000 0.842 284 L CB -0.099 41.922 42.059 -0.063 0.000 0.953 284 L HN 0.429 nan 8.230 nan 0.000 0.452 285 A N -2.082 120.485 122.820 -0.420 0.000 2.552 285 A HA 0.514 4.834 4.320 -0.000 0.000 0.288 285 A C -1.334 175.943 177.584 -0.512 0.000 1.193 285 A CA -0.660 50.763 52.037 -1.024 0.000 0.713 285 A CB 0.651 19.267 19.000 -0.640 0.000 1.305 285 A HN -0.005 nan 8.150 nan 0.000 0.424 286 W N 1.031 122.150 121.300 -0.302 0.000 2.089 286 W HA 0.468 5.128 4.660 -0.000 0.000 0.355 286 W C 0.731 177.196 176.519 -0.091 0.000 1.305 286 W CA 0.611 57.944 57.345 -0.020 0.000 1.281 286 W CB 0.483 30.127 29.460 0.306 0.000 1.183 286 W HN 0.986 nan 8.180 nan 0.000 0.604 287 S N -1.371 114.309 115.700 -0.034 0.000 2.625 287 S HA 0.498 4.968 4.470 -0.000 0.000 0.271 287 S C 0.663 174.872 174.600 -0.652 0.000 1.161 287 S CA -0.346 57.748 58.200 -0.176 0.000 0.820 287 S CB 1.214 64.498 63.200 0.138 0.000 1.137 287 S HN 0.648 nan 8.310 nan 0.000 0.470 288 G N -0.031 108.622 108.800 -0.246 0.000 2.581 288 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.223 288 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.223 288 G C 0.875 175.642 174.900 -0.222 0.000 1.094 288 G CA 1.524 46.520 45.100 -0.174 0.000 0.736 288 G HN 0.853 nan 8.290 nan 0.000 0.588 289 H N -0.920 117.956 119.070 -0.324 0.000 2.622 289 H HA 0.326 4.882 4.556 -0.000 0.000 0.269 289 H C 2.642 177.784 175.328 -0.311 0.000 0.977 289 H CA 0.426 56.334 56.048 -0.234 0.000 1.179 289 H CB 0.437 30.153 29.762 -0.076 0.000 1.458 289 H HN 0.250 nan 8.280 nan 0.000 0.531 290 S N 0.184 115.671 115.700 -0.355 0.000 2.365 290 S HA -0.258 4.212 4.470 -0.000 0.000 0.225 290 S C 2.384 176.912 174.600 -0.120 0.000 1.039 290 S CA 1.297 59.368 58.200 -0.215 0.000 1.033 290 S CB -0.338 62.777 63.200 -0.142 0.000 0.887 290 S HN 0.610 nan 8.310 nan 0.000 0.447 291 A N 1.120 123.855 122.820 -0.141 0.000 1.969 291 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 291 A C 2.098 179.641 177.584 -0.069 0.000 1.169 291 A CA 1.238 53.330 52.037 0.091 0.000 0.635 291 A CB -0.427 18.642 19.000 0.115 0.000 0.810 291 A HN 0.392 nan 8.150 nan 0.000 0.445 292 R N -0.568 119.809 120.500 -0.206 0.000 2.073 292 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 292 R C 2.062 178.255 176.300 -0.179 0.000 1.134 292 R CA 1.680 57.648 56.100 -0.220 0.000 0.952 292 R CB -0.401 29.679 30.300 -0.366 0.000 0.850 292 R HN 0.343 nan 8.270 nan 0.000 0.433 293 V N -0.164 119.521 119.914 -0.381 0.000 2.261 293 V HA -0.194 3.925 4.120 -0.000 0.000 0.246 293 V C 2.333 178.285 176.094 -0.236 0.000 1.047 293 V CA 2.185 64.107 62.300 -0.630 0.000 1.015 293 V CB -0.913 30.479 31.823 -0.718 0.000 0.642 293 V HN 0.640 nan 8.190 nan 0.000 0.446 294 G N -0.675 108.067 108.800 -0.095 0.000 2.404 294 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 294 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 294 G C 1.772 176.710 174.900 0.063 0.000 1.174 294 G CA 0.999 46.118 45.100 0.031 0.000 0.780 294 G HN 0.612 nan 8.290 nan 0.000 0.537 295 A N 1.245 124.061 122.820 -0.007 0.000 1.933 295 A HA 0.241 4.561 4.320 -0.000 0.000 0.218 295 A C 2.824 180.367 177.584 -0.069 0.000 1.175 295 A CA 2.226 54.143 52.037 -0.200 0.000 0.628 295 A CB -0.819 17.843 19.000 -0.564 0.000 0.814 295 A HN 0.819 nan 8.150 nan 0.000 0.444 296 A N 0.708 123.528 122.820 -0.000 0.000 1.892 296 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 296 A C 2.225 179.825 177.584 0.027 0.000 1.188 296 A CA 1.922 54.000 52.037 0.068 0.000 0.631 296 A CB -0.511 18.577 19.000 0.145 0.000 0.822 296 A HN 0.687 nan 8.150 nan 0.000 0.447 297 R N -0.942 119.572 120.500 0.024 0.000 2.161 297 R HA 0.044 4.384 4.340 -0.000 0.000 0.213 297 R C 1.301 177.620 176.300 0.032 0.000 1.055 297 R CA 0.851 56.966 56.100 0.025 0.000 0.996 297 R CB -0.492 29.825 30.300 0.027 0.000 0.901 297 R HN 0.291 nan 8.270 nan 0.000 0.456 298 D N 1.536 121.966 120.400 0.050 0.000 2.133 298 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 298 D C 1.907 178.234 176.300 0.045 0.000 0.997 298 D CA 1.467 55.510 54.000 0.071 0.000 0.840 298 D CB -0.096 40.793 40.800 0.149 0.000 0.947 298 D HN 0.210 nan 8.370 nan 0.000 0.452 299 M N 0.094 119.709 119.600 0.026 0.000 2.159 299 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 299 M C 2.203 178.511 176.300 0.012 0.000 1.063 299 M CA 1.190 56.500 55.300 0.016 0.000 1.110 299 M CB -0.111 32.494 32.600 0.009 0.000 1.374 299 M HN -0.005 nan 8.290 nan 0.000 0.411 300 A N 0.550 123.375 122.820 0.008 0.000 1.828 300 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 300 A C 2.129 179.717 177.584 0.007 0.000 1.203 300 A CA 1.583 53.620 52.037 0.001 0.000 0.614 300 A CB -0.801 18.197 19.000 -0.003 0.000 0.844 300 A HN 0.359 nan 8.150 nan 0.000 0.445 301 R N -0.783 119.725 120.500 0.013 0.000 2.136 301 R HA -0.261 4.079 4.340 -0.000 0.000 0.242 301 R C 2.332 178.642 176.300 0.016 0.000 1.131 301 R CA 1.695 57.805 56.100 0.016 0.000 0.937 301 R CB -0.700 29.614 30.300 0.022 0.000 0.863 301 R HN 0.541 nan 8.270 nan 0.000 0.435 302 A N -0.316 122.517 122.820 0.021 0.000 2.194 302 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 302 A C 1.494 179.087 177.584 0.014 0.000 1.162 302 A CA 1.548 53.598 52.037 0.021 0.000 0.674 302 A CB -0.563 18.453 19.000 0.027 0.000 0.789 302 A HN 0.656 nan 8.150 nan 0.000 0.470 303 G N -2.034 106.773 108.800 0.010 0.000 2.136 303 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.242 303 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.242 303 G C 0.190 175.093 174.900 0.005 0.000 0.989 303 G CA 0.069 45.173 45.100 0.006 0.000 0.682 303 G HN 0.950 nan 8.290 nan 0.000 0.522 304 V N 0.975 120.893 119.914 0.007 0.000 2.999 304 V HA 0.424 4.544 4.120 -0.000 0.000 0.307 304 V C 1.469 177.565 176.094 0.002 0.000 1.084 304 V CA 0.468 62.773 62.300 0.007 0.000 1.155 304 V CB 1.454 33.283 31.823 0.010 0.000 0.975 304 V HN 1.232 nan 8.190 nan 0.000 0.490 305 S N 3.485 119.187 115.700 0.004 0.000 2.499 305 S HA 0.290 4.760 4.470 -0.000 0.000 0.275 305 S C 0.997 175.595 174.600 -0.002 0.000 1.257 305 S CA -0.539 57.661 58.200 -0.000 0.000 1.050 305 S CB 0.235 63.437 63.200 0.003 0.000 0.937 305 S HN 0.530 nan 8.310 nan 0.000 0.490 306 I N 3.678 124.240 120.570 -0.014 0.000 2.229 306 I HA -0.156 4.014 4.170 -0.000 0.000 0.250 306 I C -0.752 175.360 176.117 -0.008 0.000 1.096 306 I CA 1.307 62.590 61.300 -0.027 0.000 1.358 306 I CB -1.093 36.880 38.000 -0.044 0.000 1.047 306 I HN 0.559 nan 8.210 nan 0.000 0.422 307 P HA -0.147 nan 4.420 nan 0.000 0.216 307 P C 1.431 178.751 177.300 0.033 0.000 1.153 307 P CA 1.451 64.561 63.100 0.017 0.000 0.848 307 P CB -0.010 31.698 31.700 0.012 0.000 0.787 308 E N -0.591 119.626 120.200 0.027 0.000 2.046 308 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 308 E C 2.079 178.712 176.600 0.054 0.000 0.982 308 E CA 0.736 57.156 56.400 0.033 0.000 0.800 308 E CB -0.442 29.271 29.700 0.022 0.000 0.756 308 E HN 0.176 nan 8.360 nan 0.000 0.449 309 I N 0.645 121.244 120.570 0.048 0.000 2.423 309 I HA -0.306 3.864 4.170 -0.000 0.000 0.254 309 I C 2.445 178.670 176.117 0.180 0.000 1.151 309 I CA 1.016 62.361 61.300 0.076 0.000 1.421 309 I CB -0.170 37.836 38.000 0.011 0.000 1.079 309 I HN 0.235 nan 8.210 nan 0.000 0.431 310 M N -0.254 119.434 119.600 0.148 0.000 2.156 310 M HA -0.229 4.251 4.480 -0.000 0.000 0.264 310 M C 2.344 178.788 176.300 0.241 0.000 1.067 310 M CA 1.654 57.107 55.300 0.255 0.000 1.131 310 M CB -0.158 32.524 32.600 0.136 0.000 1.368 310 M HN 0.125 nan 8.290 nan 0.000 0.416 311 Q N -0.224 119.651 119.800 0.125 0.000 2.291 311 Q HA -0.118 4.222 4.340 -0.000 0.000 0.205 311 Q C 1.732 177.758 176.000 0.044 0.000 0.970 311 Q CA 1.364 57.208 55.803 0.068 0.000 0.876 311 Q CB 0.038 28.800 28.738 0.039 0.000 0.935 311 Q HN 0.554 nan 8.270 nan 0.000 0.455 312 A N 0.026 122.895 122.820 0.082 0.000 1.841 312 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 312 A C 1.957 179.505 177.584 -0.061 0.000 1.195 312 A CA 1.397 53.451 52.037 0.029 0.000 0.611 312 A CB -0.981 18.061 19.000 0.068 0.000 0.835 312 A HN 0.478 nan 8.150 nan 0.000 0.443 313 G N -1.717 107.067 108.800 -0.028 0.000 3.379 313 G HA2 0.393 4.353 3.960 -0.000 0.000 0.253 313 G HA3 0.393 4.353 3.960 -0.000 0.000 0.253 313 G C 1.122 175.516 174.900 -0.844 0.000 1.262 313 G CA 0.541 45.173 45.100 -0.780 0.000 0.959 313 G HN 1.541 nan 8.290 nan 0.000 0.524 314 G N -0.428 108.193 108.800 -0.299 0.000 2.249 314 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.273 314 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.273 314 G C 0.759 175.599 174.900 -0.100 0.000 0.995 314 G CA 0.322 45.305 45.100 -0.195 0.000 0.671 314 G HN 0.426 nan 8.290 nan 0.000 0.539 315 W N 0.011 121.301 121.300 -0.017 0.000 2.187 315 W HA 0.298 4.958 4.660 0.000 0.000 0.348 315 W C 1.636 178.147 176.519 -0.013 0.000 1.282 315 W CA 0.871 58.208 57.345 -0.014 0.000 1.271 315 W CB 0.085 29.535 29.460 -0.017 0.000 1.170 315 W HN 0.303 nan 8.180 nan 0.000 0.583 316 T N -1.899 112.788 114.554 0.222 0.000 2.971 316 T HA 0.069 4.419 4.350 -0.000 0.000 0.252 316 T C 0.504 175.258 174.700 0.091 0.000 1.022 316 T CA 0.040 62.212 62.100 0.120 0.000 0.980 316 T CB 0.247 69.159 68.868 0.074 0.000 1.044 316 T HN 0.262 nan 8.240 nan 0.000 0.501 317 N N 0.965 119.722 118.700 0.095 0.000 2.718 317 N HA 0.534 5.274 4.740 -0.000 0.000 0.298 317 N C 0.072 175.578 175.510 -0.006 0.000 1.369 317 N CA -0.008 53.061 53.050 0.033 0.000 0.839 317 N CB 0.957 39.454 38.487 0.015 0.000 1.108 317 N HN 0.179 nan 8.380 nan 0.000 0.489 318 V N -2.269 117.603 119.914 -0.069 0.000 3.823 318 V HA 0.404 4.524 4.120 -0.000 0.000 0.594 318 V C -0.677 175.306 176.094 -0.184 0.000 1.832 318 V CA -0.554 61.664 62.300 -0.137 0.000 2.447 318 V CB -0.572 31.196 31.823 -0.091 0.000 1.172 318 V HN 0.520 nan 8.190 nan 0.000 0.640 319 N N 1.312 119.892 118.700 -0.201 0.000 2.510 319 N HA 0.125 4.865 4.740 -0.000 0.000 0.186 319 N C 1.821 177.162 175.510 -0.282 0.000 1.051 319 N CA 1.208 54.140 53.050 -0.196 0.000 0.877 319 N CB 0.592 39.007 38.487 -0.120 0.000 1.183 319 N HN 0.594 nan 8.380 nan 0.000 0.443 320 I N 1.278 121.624 120.570 -0.374 0.000 2.233 320 I HA -0.103 4.067 4.170 -0.000 0.000 0.243 320 I C 2.340 178.047 176.117 -0.683 0.000 1.093 320 I CA 0.866 61.857 61.300 -0.514 0.000 1.380 320 I CB -1.746 36.004 38.000 -0.417 0.000 1.067 320 I HN -0.219 nan 8.210 nan 0.000 0.413 321 V N 2.058 121.476 119.914 -0.827 0.000 2.280 321 V HA -0.372 3.748 4.120 -0.000 0.000 0.258 321 V C 2.984 178.855 176.094 -0.373 0.000 1.081 321 V CA 2.603 64.475 62.300 -0.712 0.000 1.070 321 V CB -1.241 30.183 31.823 -0.665 0.000 0.666 321 V HN 0.407 nan 8.190 nan 0.000 0.450 322 M N 0.233 119.641 119.600 -0.320 0.000 2.149 322 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 322 M C 2.020 178.232 176.300 -0.147 0.000 1.064 322 M CA 2.225 57.406 55.300 -0.198 0.000 1.102 322 M CB -1.563 30.942 32.600 -0.160 0.000 1.369 322 M HN 0.571 nan 8.290 nan 0.000 0.408 323 N N -0.618 117.968 118.700 -0.189 0.000 2.405 323 N HA -0.057 4.683 4.740 -0.000 0.000 0.175 323 N C 1.332 176.844 175.510 0.004 0.000 1.051 323 N CA 0.250 53.236 53.050 -0.106 0.000 0.899 323 N CB 0.012 38.425 38.487 -0.123 0.000 1.000 323 N HN 0.084 nan 8.380 nan 0.000 0.451 324 Y N 0.837 121.086 120.300 -0.085 0.000 2.446 324 Y HA -0.071 4.479 4.550 -0.000 0.000 0.287 324 Y C 1.411 177.282 175.900 -0.049 0.000 1.159 324 Y CA 0.596 58.659 58.100 -0.063 0.000 1.297 324 Y CB -0.142 38.276 38.460 -0.071 0.000 0.974 324 Y HN 0.252 nan 8.280 nan 0.000 0.557 325 I N -0.890 119.739 120.570 0.098 0.000 3.376 325 I HA 0.230 4.400 4.170 -0.000 0.000 0.326 325 I C 0.477 176.605 176.117 0.017 0.000 1.538 325 I CA -0.467 60.861 61.300 0.046 0.000 0.989 325 I CB -0.263 37.755 38.000 0.030 0.000 1.413 325 I HN -0.141 nan 8.210 nan 0.000 0.547 333 G N 1.651 110.451 108.800 0.000 0.000 2.137 333 G HA2 0.044 4.004 3.960 -0.000 0.000 0.237 333 G HA3 0.044 4.004 3.960 -0.000 0.000 0.237 333 G C 1.223 176.123 174.900 -0.001 0.000 1.002 333 G CA 1.059 46.159 45.100 0.000 0.000 0.702 333 G HN 1.622 nan 8.290 nan 0.000 0.515 334 A N -0.371 122.449 122.820 -0.001 0.000 1.908 334 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 334 A C 2.495 180.078 177.584 -0.002 0.000 1.181 334 A CA 2.362 54.398 52.037 -0.002 0.000 0.627 334 A CB -0.306 18.693 19.000 -0.003 0.000 0.818 334 A HN 0.503 nan 8.150 nan 0.000 0.445 335 M N -0.720 118.878 119.600 -0.002 0.000 2.156 335 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 335 M C 2.188 178.488 176.300 -0.002 0.000 1.067 335 M CA 1.118 56.417 55.300 -0.002 0.000 1.131 335 M CB -1.156 31.442 32.600 -0.003 0.000 1.368 335 M HN 0.237 nan 8.290 nan 0.000 0.416 336 V N 0.168 120.081 119.914 -0.001 0.000 2.594 336 V HA -0.250 3.870 4.120 -0.000 0.000 0.253 336 V C 2.398 178.491 176.094 -0.001 0.000 1.069 336 V CA 1.536 63.836 62.300 -0.001 0.000 1.082 336 V CB -0.802 31.021 31.823 -0.000 0.000 0.680 336 V HN 0.428 nan 8.190 nan 0.000 0.469 337 R N -0.584 119.916 120.500 -0.001 0.000 2.073 337 R HA 0.010 4.350 4.340 -0.000 0.000 0.229 337 R C 2.264 178.563 176.300 -0.001 0.000 1.120 337 R CA 1.104 57.204 56.100 -0.000 0.000 0.967 337 R CB -0.369 29.931 30.300 -0.000 0.000 0.862 337 R HN 0.352 nan 8.270 nan 0.000 0.436 338 L N 0.437 121.659 121.223 -0.001 0.000 2.083 338 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 338 L C 1.979 178.848 176.870 -0.001 0.000 1.083 338 L CA 1.256 56.095 54.840 -0.001 0.000 0.752 338 L CB -0.093 41.965 42.059 -0.002 0.000 0.899 338 L HN 0.186 nan 8.230 nan 0.000 0.433 339 L N -1.292 119.930 121.223 -0.001 0.000 2.131 339 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 339 L C 2.005 178.874 176.870 -0.001 0.000 1.087 339 L CA 0.888 55.728 54.840 -0.001 0.000 0.767 339 L CB -0.309 41.749 42.059 -0.001 0.000 0.917 339 L HN 0.136 nan 8.230 nan 0.000 0.441 340 E N -0.080 120.119 120.200 -0.001 0.000 2.526 340 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 340 E C -0.516 176.083 176.600 -0.000 0.000 1.091 340 E CA 0.012 56.412 56.400 -0.000 0.000 0.880 340 E CB 0.066 29.766 29.700 -0.000 0.000 0.873 340 E HN 0.283 nan 8.360 nan 0.000 0.527 341 D N 0.000 120.400 120.400 -0.000 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 341 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683