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 2h06_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIKIFSGSSH QDLSQKIADR LGLELGKVVT KKFSNQETCV EIGESVRGED DATA SEQUENCE VYIVQSGCGE INDNLMELLI MINACKIASA SRVTAVIPCF PYARQDKKDK DATA SEQUENCE SRAPISAKLV ANMLSVAGAD HIITMDLHAS QIQGFFDIPV DNLYAEPAVL DATA SEQUENCE KWIRENISEW RNCTIVSPDA GGAKRVTSIA DRLNVDFALI HKEXXXXXXX DATA SEQUENCE DRMVLVGDVK DRVAILVDDM ADTCGTICHA ADKLLSAGAT RVYAILTHGI DATA SEQUENCE FSGPAISRIN NACFEAVVVT NTIPQEDKMK HCSKIQVIDI SMILAEAIRR DATA SEQUENCE THNGESVSYL FSHVP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.568 175.510 0.097 0.000 1.280 3 N CA 0.000 53.118 53.050 0.113 0.000 0.885 3 N CB 0.000 38.576 38.487 0.149 0.000 1.341 4 I N 0.853 121.369 120.570 -0.089 0.000 2.396 4 I HA 0.543 4.713 4.170 0.000 0.000 0.292 4 I C -0.824 175.276 176.117 -0.030 0.000 0.999 4 I CA -0.057 61.144 61.300 -0.165 0.000 1.310 4 I CB 1.212 38.880 38.000 -0.553 0.000 1.404 4 I HN 0.093 nan 8.210 nan 0.000 0.496 5 K N 7.492 127.954 120.400 0.103 0.000 2.507 5 K HA 0.519 4.839 4.320 0.000 0.000 0.252 5 K C -1.125 175.549 176.600 0.123 0.000 0.943 5 K CA -0.379 55.941 56.287 0.056 0.000 0.808 5 K CB 1.721 34.318 32.500 0.161 0.000 1.142 5 K HN 0.629 nan 8.250 nan 0.000 0.426 6 I N 4.205 124.726 120.570 -0.081 0.000 2.433 6 I HA 0.555 4.725 4.170 0.000 0.000 0.292 6 I C -1.453 174.564 176.117 -0.166 0.000 1.001 6 I CA -0.762 60.549 61.300 0.018 0.000 1.119 6 I CB 0.546 38.538 38.000 -0.014 0.000 1.289 6 I HN 0.468 nan 8.210 nan 0.000 0.438 7 F N 4.718 124.712 119.950 0.074 0.000 2.561 7 F HA 0.497 5.024 4.527 0.000 0.000 0.321 7 F C 0.328 176.159 175.800 0.051 0.000 1.065 7 F CA -0.591 57.440 58.000 0.052 0.000 0.934 7 F CB 2.092 41.120 39.000 0.046 0.000 1.215 7 F HN 0.303 nan 8.300 nan 0.000 0.471 8 S N 0.304 116.144 115.700 0.232 0.000 2.509 8 S HA 0.533 5.003 4.470 0.000 0.000 0.297 8 S C 0.959 175.644 174.600 0.142 0.000 1.118 8 S CA -0.106 58.184 58.200 0.150 0.000 1.074 8 S CB 1.291 64.553 63.200 0.104 0.000 1.038 8 S HN 0.859 nan 8.310 nan 0.000 0.498 9 G N 3.165 112.031 108.800 0.109 0.000 2.639 9 G HA2 -0.078 3.882 3.960 0.000 0.000 0.216 9 G HA3 -0.078 3.882 3.960 0.000 0.000 0.216 9 G C 0.880 175.832 174.900 0.087 0.000 1.267 9 G CA 1.374 46.526 45.100 0.086 0.000 0.801 9 G HN 1.059 nan 8.290 nan 0.000 0.592 10 S N -2.348 113.414 115.700 0.103 0.000 3.728 10 S HA 0.443 4.913 4.470 0.000 0.000 0.253 10 S C 1.452 176.099 174.600 0.079 0.000 1.032 10 S CA 0.833 59.090 58.200 0.096 0.000 1.323 10 S CB 0.824 64.097 63.200 0.123 0.000 1.223 10 S HN 0.257 nan 8.310 nan 0.000 0.728 11 S N -0.117 115.606 115.700 0.039 0.000 2.522 11 S HA 0.047 4.517 4.470 0.000 0.000 0.227 11 S C 0.435 174.980 174.600 -0.093 0.000 0.986 11 S CA 0.062 58.236 58.200 -0.043 0.000 0.929 11 S CB -0.889 62.248 63.200 -0.104 0.000 0.769 11 S HN 0.606 nan 8.310 nan 0.000 0.529 12 H N 2.414 121.499 119.070 0.025 0.000 3.319 12 H HA 0.167 4.723 4.556 0.000 0.000 0.213 12 H C 1.087 176.430 175.328 0.025 0.000 1.782 12 H CA 0.024 56.085 56.048 0.023 0.000 1.339 12 H CB 0.057 29.831 29.762 0.022 0.000 1.651 12 H HN 0.513 nan 8.280 nan 0.000 0.622 13 Q N 0.249 120.095 119.800 0.076 0.000 2.248 13 Q HA -0.166 4.174 4.340 0.000 0.000 0.208 13 Q C 1.473 177.511 176.000 0.064 0.000 0.984 13 Q CA 0.608 56.447 55.803 0.060 0.000 0.875 13 Q CB 0.054 28.809 28.738 0.028 0.000 0.910 13 Q HN 0.568 nan 8.270 nan 0.000 0.433 14 D N 0.912 121.359 120.400 0.078 0.000 2.866 14 D HA -0.258 4.382 4.640 0.000 0.000 0.362 14 D C 1.746 178.080 176.300 0.057 0.000 1.109 14 D CA 1.602 55.647 54.000 0.074 0.000 1.179 14 D CB -0.542 40.327 40.800 0.115 0.000 1.317 14 D HN 0.234 nan 8.370 nan 0.000 0.500 15 L N 0.200 121.460 121.223 0.061 0.000 2.012 15 L HA -0.216 4.124 4.340 0.000 0.000 0.210 15 L C 2.612 179.505 176.870 0.039 0.000 1.073 15 L CA 2.171 57.038 54.840 0.044 0.000 0.748 15 L CB -0.570 41.513 42.059 0.041 0.000 0.891 15 L HN 0.259 nan 8.230 nan 0.000 0.431 16 S N -1.143 114.585 115.700 0.047 0.000 2.399 16 S HA -0.284 4.186 4.470 0.000 0.000 0.231 16 S C 1.773 176.385 174.600 0.021 0.000 1.022 16 S CA 1.302 59.527 58.200 0.041 0.000 0.983 16 S CB -0.352 62.883 63.200 0.058 0.000 0.803 16 S HN 0.450 nan 8.310 nan 0.000 0.480 17 Q N 1.731 121.544 119.800 0.021 0.000 2.123 17 Q HA 0.101 4.441 4.340 0.000 0.000 0.199 17 Q C 1.953 177.954 176.000 0.001 0.000 0.966 17 Q CA 1.515 57.322 55.803 0.006 0.000 0.845 17 Q CB -0.326 28.417 28.738 0.009 0.000 0.907 17 Q HN 0.651 nan 8.270 nan 0.000 0.439 18 K N -0.229 120.176 120.400 0.009 0.000 2.057 18 K HA -0.079 4.241 4.320 0.000 0.000 0.207 18 K C 2.063 178.662 176.600 -0.002 0.000 1.049 18 K CA 1.428 57.719 56.287 0.007 0.000 0.931 18 K CB -0.163 32.346 32.500 0.015 0.000 0.714 18 K HN 0.265 nan 8.250 nan 0.000 0.440 19 I N 1.020 121.589 120.570 -0.002 0.000 2.179 19 I HA -0.281 3.889 4.170 0.000 0.000 0.242 19 I C 2.536 178.632 176.117 -0.035 0.000 1.088 19 I CA 1.160 62.450 61.300 -0.015 0.000 1.357 19 I CB -0.402 37.593 38.000 -0.009 0.000 1.051 19 I HN 0.142 nan 8.210 nan 0.000 0.409 20 A N 0.495 123.294 122.820 -0.036 0.000 1.908 20 A HA -0.247 4.073 4.320 0.000 0.000 0.218 20 A C 1.948 179.503 177.584 -0.049 0.000 1.181 20 A CA 2.104 54.108 52.037 -0.055 0.000 0.627 20 A CB -0.616 18.352 19.000 -0.055 0.000 0.818 20 A HN 0.363 nan 8.150 nan 0.000 0.445 21 D N -0.389 119.991 120.400 -0.033 0.000 2.097 21 D HA -0.134 4.506 4.640 0.000 0.000 0.195 21 D C 2.088 178.371 176.300 -0.028 0.000 0.989 21 D CA 1.203 55.187 54.000 -0.027 0.000 0.827 21 D CB -0.387 40.404 40.800 -0.015 0.000 0.966 21 D HN 0.439 nan 8.370 nan 0.000 0.456 22 R N -0.031 120.454 120.500 -0.026 0.000 2.241 22 R HA 0.025 4.365 4.340 0.000 0.000 0.224 22 R C 1.925 178.202 176.300 -0.038 0.000 1.101 22 R CA 0.421 56.506 56.100 -0.025 0.000 0.995 22 R CB -0.038 30.251 30.300 -0.017 0.000 0.870 22 R HN 0.242 nan 8.270 nan 0.000 0.463 23 L N -0.878 120.312 121.223 -0.055 0.000 2.607 23 L HA 0.235 4.575 4.340 0.000 0.000 0.228 23 L C 0.941 177.770 176.870 -0.067 0.000 1.123 23 L CA 0.154 54.950 54.840 -0.074 0.000 0.890 23 L CB 0.452 42.444 42.059 -0.112 0.000 1.103 23 L HN 0.344 nan 8.230 nan 0.000 0.468 24 G N 1.138 109.907 108.800 -0.053 0.000 2.198 24 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 24 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 24 G C -0.149 174.718 174.900 -0.055 0.000 1.042 24 G CA 0.137 45.209 45.100 -0.047 0.000 0.791 24 G HN 0.247 nan 8.290 nan 0.000 0.502 25 L N -1.154 120.029 121.223 -0.066 0.000 2.309 25 L HA 0.712 5.052 4.340 0.000 0.000 0.261 25 L C 0.277 177.102 176.870 -0.075 0.000 1.021 25 L CA -1.221 53.573 54.840 -0.078 0.000 0.823 25 L CB 1.731 43.729 42.059 -0.102 0.000 1.366 25 L HN 0.118 nan 8.230 nan 0.000 0.423 26 E N 0.966 121.115 120.200 -0.085 0.000 2.222 26 E HA 0.479 4.829 4.350 0.000 0.000 0.272 26 E C -1.087 175.437 176.600 -0.126 0.000 0.982 26 E CA -0.862 55.488 56.400 -0.084 0.000 0.842 26 E CB 2.301 31.957 29.700 -0.073 0.000 1.144 26 E HN 0.337 nan 8.360 nan 0.000 0.397 27 L N 1.728 122.881 121.223 -0.116 0.000 2.453 27 L HA 0.152 4.492 4.340 0.000 0.000 0.272 27 L C 1.006 177.724 176.870 -0.253 0.000 1.182 27 L CA -0.145 54.596 54.840 -0.166 0.000 0.858 27 L CB 0.349 42.360 42.059 -0.080 0.000 1.120 27 L HN 0.637 nan 8.230 nan 0.000 0.474 28 G N 2.825 111.294 108.800 -0.552 0.000 2.614 28 G HA2 0.104 4.064 3.960 0.000 0.000 0.239 28 G HA3 0.104 4.064 3.960 0.000 0.000 0.239 28 G C -0.243 174.533 174.900 -0.207 0.000 1.240 28 G CA -0.671 44.021 45.100 -0.679 0.000 0.842 28 G HN 0.430 nan 8.290 nan 0.000 0.584 29 K N -0.105 120.299 120.400 0.007 0.000 2.298 29 K HA 0.350 4.670 4.320 0.000 0.000 0.280 29 K C -0.449 176.309 176.600 0.263 0.000 1.032 29 K CA -0.218 56.140 56.287 0.119 0.000 0.958 29 K CB 1.630 34.179 32.500 0.080 0.000 0.978 29 K HN 0.137 nan 8.250 nan 0.000 0.472 30 V N 3.083 123.110 119.914 0.189 0.000 2.532 30 V HA 0.115 4.235 4.120 0.000 0.000 0.294 30 V C -0.416 175.730 176.094 0.088 0.000 1.036 30 V CA -1.091 61.305 62.300 0.161 0.000 0.876 30 V CB 2.001 33.937 31.823 0.188 0.000 1.012 30 V HN 0.404 nan 8.190 nan 0.000 0.432 31 V N 4.190 124.142 119.914 0.063 0.000 2.427 31 V HA 0.362 4.482 4.120 0.000 0.000 0.268 31 V C 0.582 176.697 176.094 0.035 0.000 1.046 31 V CA 0.272 62.596 62.300 0.040 0.000 0.970 31 V CB 1.029 32.871 31.823 0.032 0.000 1.001 31 V HN 0.926 nan 8.190 nan 0.000 0.476 32 T N 5.941 120.513 114.554 0.030 0.000 2.856 32 T HA 0.587 4.937 4.350 0.000 0.000 0.283 32 T C -0.441 174.266 174.700 0.012 0.000 1.008 32 T CA -0.871 61.247 62.100 0.030 0.000 0.997 32 T CB 1.422 70.311 68.868 0.035 0.000 0.992 32 T HN 0.474 nan 8.240 nan 0.000 0.454 33 K N 2.480 122.893 120.400 0.021 0.000 2.507 33 K HA 0.523 4.843 4.320 0.000 0.000 0.251 33 K C -0.910 175.703 176.600 0.022 0.000 0.943 33 K CA -0.908 55.361 56.287 -0.030 0.000 0.794 33 K CB 2.625 35.084 32.500 -0.068 0.000 1.188 33 K HN 0.346 nan 8.250 nan 0.000 0.428 34 K N 2.311 122.696 120.400 -0.025 0.000 2.323 34 K HA 0.510 4.830 4.320 0.000 0.000 0.259 34 K C -0.971 175.653 176.600 0.040 0.000 0.947 34 K CA -0.410 55.928 56.287 0.086 0.000 0.819 34 K CB 0.624 33.163 32.500 0.064 0.000 1.109 34 K HN 0.239 nan 8.250 nan 0.000 0.429 35 F N 1.166 121.119 119.950 0.004 0.000 2.368 35 F HA 0.163 4.690 4.527 -0.000 0.000 0.315 35 F C 1.985 177.787 175.800 0.004 0.000 1.145 35 F CA -0.207 57.795 58.000 0.003 0.000 1.095 35 F CB 0.804 39.805 39.000 0.002 0.000 1.286 35 F HN 0.741 nan 8.300 nan 0.000 0.530 36 S N 1.045 116.880 115.700 0.225 0.000 2.401 36 S HA -0.372 4.098 4.470 0.000 0.000 0.236 36 S C 1.359 176.021 174.600 0.103 0.000 1.058 36 S CA 1.948 60.222 58.200 0.123 0.000 1.151 36 S CB -1.224 62.043 63.200 0.110 0.000 1.049 36 S HN 0.772 nan 8.310 nan 0.000 0.432 37 N N 1.284 120.048 118.700 0.107 0.000 2.626 37 N HA -0.063 4.677 4.740 0.000 0.000 0.193 37 N C 0.262 175.806 175.510 0.057 0.000 1.213 37 N CA 0.844 53.929 53.050 0.057 0.000 0.914 37 N CB -0.794 37.704 38.487 0.018 0.000 0.994 37 N HN 0.434 nan 8.380 nan 0.000 0.447 38 Q N -0.879 118.978 119.800 0.096 0.000 2.489 38 Q HA -0.235 4.105 4.340 0.000 0.000 0.259 38 Q C -0.665 175.384 176.000 0.083 0.000 0.934 38 Q CA 0.950 56.806 55.803 0.088 0.000 1.131 38 Q CB -2.132 26.638 28.738 0.055 0.000 1.472 38 Q HN 0.896 nan 8.270 nan 0.000 0.560 39 E N 0.624 120.874 120.200 0.084 0.000 2.265 39 E HA 0.174 4.524 4.350 0.000 0.000 0.272 39 E C -0.708 175.965 176.600 0.122 0.000 1.067 39 E CA 0.261 56.661 56.400 -0.000 0.000 0.900 39 E CB 0.586 30.151 29.700 -0.224 0.000 1.017 39 E HN 0.037 nan 8.360 nan 0.000 0.431 40 T N 5.251 119.852 114.554 0.077 0.000 2.743 40 T HA 0.292 4.642 4.350 0.000 0.000 0.293 40 T C -0.357 174.406 174.700 0.106 0.000 0.945 40 T CA -0.739 61.429 62.100 0.113 0.000 1.030 40 T CB 0.052 68.959 68.868 0.065 0.000 0.912 40 T HN 0.574 nan 8.240 nan 0.000 0.483 41 C N 2.547 121.950 119.300 0.172 0.000 2.319 41 C HA 0.878 5.338 4.460 0.000 0.000 0.323 41 C C 0.129 175.172 174.990 0.089 0.000 1.277 41 C CA -1.008 58.094 59.018 0.140 0.000 1.517 41 C CB -0.606 27.282 27.740 0.247 0.000 2.206 41 C HN 0.631 nan 8.230 nan 0.000 0.486 42 V N 2.307 122.250 119.914 0.049 0.000 2.919 42 V HA 0.700 4.820 4.120 0.000 0.000 0.316 42 V C -0.322 175.780 176.094 0.014 0.000 1.077 42 V CA -0.216 62.100 62.300 0.026 0.000 0.977 42 V CB 1.960 33.785 31.823 0.004 0.000 1.039 42 V HN 0.970 nan 8.190 nan 0.000 0.441 43 E N 2.620 122.826 120.200 0.010 0.000 2.317 43 E HA 0.307 4.657 4.350 0.000 0.000 0.270 43 E C -1.438 175.166 176.600 0.006 0.000 0.899 43 E CA -0.704 55.700 56.400 0.006 0.000 0.814 43 E CB 1.258 30.970 29.700 0.021 0.000 1.296 43 E HN 0.487 nan 8.360 nan 0.000 0.404 44 I N 4.207 124.761 120.570 -0.027 0.000 2.578 44 I HA 0.054 4.224 4.170 0.000 0.000 0.286 44 I C 1.524 177.679 176.117 0.064 0.000 1.126 44 I CA 0.643 61.930 61.300 -0.021 0.000 1.380 44 I CB 0.116 38.043 38.000 -0.122 0.000 1.408 44 I HN 0.805 nan 8.210 nan 0.000 0.532 45 G N 6.398 115.275 108.800 0.128 0.000 3.061 45 G HA2 0.038 3.998 3.960 0.000 0.000 0.208 45 G HA3 0.038 3.998 3.960 0.000 0.000 0.208 45 G C 0.386 175.353 174.900 0.112 0.000 1.175 45 G CA -0.024 45.141 45.100 0.108 0.000 0.812 45 G HN 0.787 nan 8.290 nan 0.000 0.523 46 E N -1.675 118.613 120.200 0.146 0.000 2.407 46 E HA 0.412 4.762 4.350 0.000 0.000 0.279 46 E C -1.190 175.489 176.600 0.131 0.000 1.012 46 E CA -0.944 55.531 56.400 0.125 0.000 0.800 46 E CB 0.450 30.225 29.700 0.125 0.000 1.276 46 E HN -0.079 nan 8.360 nan 0.000 0.452 47 S N 0.130 115.886 115.700 0.093 0.000 2.560 47 S HA 0.128 4.598 4.470 0.000 0.000 0.284 47 S C 0.652 175.320 174.600 0.112 0.000 1.327 47 S CA 0.130 58.379 58.200 0.081 0.000 1.055 47 S CB 0.597 63.831 63.200 0.057 0.000 0.868 47 S HN 0.783 nan 8.310 nan 0.000 0.506 48 V N 2.950 122.922 119.914 0.097 0.000 3.252 48 V HA 0.468 4.588 4.120 0.000 0.000 0.320 48 V C 0.600 176.739 176.094 0.075 0.000 1.459 48 V CA -0.550 61.821 62.300 0.118 0.000 1.095 48 V CB -0.678 31.216 31.823 0.119 0.000 0.997 48 V HN 0.816 nan 8.190 nan 0.000 0.469 49 R N 1.797 122.330 120.500 0.055 0.000 2.486 49 R HA 0.346 4.686 4.340 0.000 0.000 0.303 49 R C 1.440 177.767 176.300 0.046 0.000 0.958 49 R CA 1.386 57.511 56.100 0.041 0.000 1.077 49 R CB -0.049 30.271 30.300 0.033 0.000 0.921 49 R HN 0.998 nan 8.270 nan 0.000 0.406 50 G N 2.928 111.752 108.800 0.040 0.000 2.166 50 G HA2 -0.310 3.651 3.960 0.000 0.000 0.260 50 G HA3 -0.310 3.651 3.960 0.000 0.000 0.260 50 G C -0.250 174.688 174.900 0.062 0.000 0.986 50 G CA 0.628 45.754 45.100 0.043 0.000 0.683 50 G HN 0.665 nan 8.290 nan 0.000 0.527 51 E N -0.167 120.079 120.200 0.077 0.000 2.212 51 E HA 0.412 4.762 4.350 0.000 0.000 0.270 51 E C -1.040 175.633 176.600 0.121 0.000 0.956 51 E CA -0.937 55.528 56.400 0.109 0.000 0.825 51 E CB 1.126 30.896 29.700 0.118 0.000 1.167 51 E HN 0.081 nan 8.360 nan 0.000 0.400 52 D N 1.790 122.299 120.400 0.181 0.000 2.352 52 D HA 0.147 4.787 4.640 0.000 0.000 0.245 52 D C -1.138 175.279 176.300 0.196 0.000 1.224 52 D CA -0.207 53.916 54.000 0.204 0.000 0.879 52 D CB 0.484 41.556 40.800 0.453 0.000 1.057 52 D HN -0.005 nan 8.370 nan 0.000 0.491 53 V N 4.837 124.771 119.914 0.032 0.000 2.481 53 V HA 0.321 4.441 4.120 0.000 0.000 0.286 53 V C -0.578 175.421 176.094 -0.158 0.000 1.042 53 V CA -0.558 61.797 62.300 0.090 0.000 0.928 53 V CB 0.940 32.822 31.823 0.098 0.000 0.986 53 V HN 0.359 nan 8.190 nan 0.000 0.462 54 Y N 4.310 124.711 120.300 0.168 0.000 2.338 54 Y HA 0.627 5.177 4.550 0.000 0.000 0.333 54 Y C -0.065 175.934 175.900 0.165 0.000 0.968 54 Y CA -0.743 57.435 58.100 0.130 0.000 1.123 54 Y CB 1.649 40.162 38.460 0.089 0.000 1.165 54 Y HN 0.436 nan 8.280 nan 0.000 0.452 55 I N 4.393 125.086 120.570 0.206 0.000 2.355 55 I HA 0.388 4.558 4.170 0.000 0.000 0.288 55 I C -0.794 175.406 176.117 0.138 0.000 0.999 55 I CA -0.980 60.427 61.300 0.178 0.000 1.163 55 I CB 1.276 39.327 38.000 0.085 0.000 1.316 55 I HN 0.245 nan 8.210 nan 0.000 0.454 56 V N 6.293 126.291 119.914 0.141 0.000 2.383 56 V HA 0.187 4.307 4.120 0.000 0.000 0.275 56 V C 0.307 176.446 176.094 0.075 0.000 1.036 56 V CA -0.556 61.804 62.300 0.099 0.000 0.889 56 V CB 1.240 33.118 31.823 0.092 0.000 0.985 56 V HN 0.747 nan 8.190 nan 0.000 0.459 57 Q N 3.069 122.897 119.800 0.046 0.000 2.364 57 Q HA 0.210 4.550 4.340 0.000 0.000 0.267 57 Q C 0.535 176.547 176.000 0.020 0.000 0.999 57 Q CA -0.188 55.629 55.803 0.023 0.000 0.886 57 Q CB 0.805 29.538 28.738 -0.009 0.000 1.243 57 Q HN 0.876 nan 8.270 nan 0.000 0.415 58 S N 1.273 116.987 115.700 0.023 0.000 2.629 58 S HA 0.254 4.724 4.470 0.000 0.000 0.250 58 S C 0.715 175.264 174.600 -0.085 0.000 1.318 58 S CA 0.059 58.272 58.200 0.022 0.000 0.970 58 S CB 0.342 63.585 63.200 0.072 0.000 0.996 58 S HN 0.879 nan 8.310 nan 0.000 0.563 59 G N -1.207 107.435 108.800 -0.263 0.000 4.399 59 G HA2 0.064 4.024 3.960 0.000 0.000 0.268 59 G HA3 0.064 4.024 3.960 0.000 0.000 0.268 59 G C 0.987 175.459 174.900 -0.713 0.000 1.038 59 G CA 0.297 45.125 45.100 -0.454 0.000 0.811 59 G HN 0.838 nan 8.290 nan 0.000 0.408 60 C N 0.212 119.241 119.300 -0.452 0.000 2.399 60 C HA 0.132 4.592 4.460 0.000 0.000 0.282 60 C C 2.751 177.729 174.990 -0.020 0.000 1.227 60 C CA 1.914 60.921 59.018 -0.019 0.000 1.827 60 C CB -0.813 27.010 27.740 0.138 0.000 2.068 60 C HN 1.645 nan 8.230 nan 0.000 0.500 61 G N -0.769 107.974 108.800 -0.094 0.000 2.345 61 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 61 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 61 G C 0.107 174.986 174.900 -0.036 0.000 1.058 61 G CA 0.346 45.414 45.100 -0.054 0.000 0.632 61 G HN 0.644 nan 8.290 nan 0.000 0.508 62 E N 1.651 121.845 120.200 -0.010 0.000 1.932 62 E HA 0.339 4.689 4.350 0.000 0.000 0.275 62 E C 1.575 178.166 176.600 -0.016 0.000 1.159 62 E CA -0.355 56.042 56.400 -0.006 0.000 0.905 62 E CB 0.194 29.904 29.700 0.017 0.000 1.059 62 E HN 0.427 nan 8.360 nan 0.000 0.400 63 I N 4.146 124.693 120.570 -0.039 0.000 2.208 63 I HA -0.375 3.795 4.170 0.000 0.000 0.245 63 I C 1.173 177.299 176.117 0.016 0.000 1.097 63 I CA 1.391 62.665 61.300 -0.043 0.000 1.363 63 I CB 0.194 38.126 38.000 -0.114 0.000 1.051 63 I HN 0.480 nan 8.210 nan 0.000 0.413 64 N N 0.443 119.169 118.700 0.043 0.000 2.216 64 N HA -0.180 4.560 4.740 0.000 0.000 0.183 64 N C 1.296 176.824 175.510 0.030 0.000 1.017 64 N CA 1.263 54.350 53.050 0.063 0.000 0.861 64 N CB -0.012 38.516 38.487 0.067 0.000 0.986 64 N HN 0.325 nan 8.380 nan 0.000 0.428 65 D N 0.760 121.175 120.400 0.024 0.000 2.097 65 D HA -0.093 4.547 4.640 0.000 0.000 0.197 65 D C 1.516 177.828 176.300 0.020 0.000 0.984 65 D CA 0.894 54.909 54.000 0.025 0.000 0.826 65 D CB -0.379 40.441 40.800 0.032 0.000 0.973 65 D HN 0.222 nan 8.370 nan 0.000 0.460 66 N N 0.651 119.359 118.700 0.013 0.000 2.120 66 N HA -0.125 4.615 4.740 0.000 0.000 0.188 66 N C 1.944 177.451 175.510 -0.004 0.000 1.024 66 N CA 0.366 53.419 53.050 0.005 0.000 0.852 66 N CB -0.480 37.997 38.487 -0.017 0.000 1.003 66 N HN 0.160 nan 8.380 nan 0.000 0.424 67 L N 0.875 122.093 121.223 -0.007 0.000 2.017 67 L HA -0.045 4.295 4.340 0.000 0.000 0.208 67 L C 2.089 178.949 176.870 -0.016 0.000 1.073 67 L CA 1.487 56.316 54.840 -0.019 0.000 0.745 67 L CB -0.493 41.562 42.059 -0.007 0.000 0.894 67 L HN 0.033 nan 8.230 nan 0.000 0.432 68 M N -0.587 119.009 119.600 -0.007 0.000 2.086 68 M HA -0.209 4.271 4.480 0.000 0.000 0.261 68 M C 2.267 178.564 176.300 -0.005 0.000 1.067 68 M CA 1.749 57.043 55.300 -0.009 0.000 1.116 68 M CB -1.276 31.321 32.600 -0.005 0.000 1.348 68 M HN 0.459 nan 8.290 nan 0.000 0.407 69 E N 0.341 120.544 120.200 0.006 0.000 2.070 69 E HA -0.252 4.098 4.350 0.000 0.000 0.197 69 E C 2.036 178.637 176.600 0.002 0.000 1.004 69 E CA 1.362 57.769 56.400 0.011 0.000 0.805 69 E CB -0.119 29.596 29.700 0.025 0.000 0.744 69 E HN 0.275 nan 8.360 nan 0.000 0.451 70 L N 0.932 122.154 121.223 -0.001 0.000 1.989 70 L HA -0.191 4.149 4.340 0.000 0.000 0.211 70 L C 2.210 179.073 176.870 -0.012 0.000 1.071 70 L CA 1.699 56.536 54.840 -0.005 0.000 0.749 70 L CB -0.573 41.481 42.059 -0.010 0.000 0.890 70 L HN 0.239 nan 8.230 nan 0.000 0.431 71 L N -0.997 120.217 121.223 -0.014 0.000 2.046 71 L HA -0.244 4.096 4.340 0.000 0.000 0.208 71 L C 2.542 179.399 176.870 -0.021 0.000 1.077 71 L CA 1.518 56.349 54.840 -0.015 0.000 0.747 71 L CB -0.541 41.508 42.059 -0.018 0.000 0.896 71 L HN 0.292 nan 8.230 nan 0.000 0.432 72 I N -0.752 119.805 120.570 -0.021 0.000 2.226 72 I HA -0.319 3.851 4.170 0.000 0.000 0.245 72 I C 2.591 178.684 176.117 -0.041 0.000 1.100 72 I CA 1.484 62.769 61.300 -0.025 0.000 1.374 72 I CB -0.171 37.820 38.000 -0.015 0.000 1.057 72 I HN 0.272 nan 8.210 nan 0.000 0.413 73 M N -0.029 119.542 119.600 -0.048 0.000 2.175 73 M HA -0.184 4.296 4.480 0.000 0.000 0.264 73 M C 2.363 178.601 176.300 -0.103 0.000 1.063 73 M CA 1.855 57.100 55.300 -0.091 0.000 1.119 73 M CB -0.309 32.238 32.600 -0.088 0.000 1.377 73 M HN 0.191 nan 8.290 nan 0.000 0.415 74 I N 0.400 120.932 120.570 -0.063 0.000 2.179 74 I HA -0.333 3.837 4.170 0.000 0.000 0.242 74 I C 2.209 178.295 176.117 -0.052 0.000 1.088 74 I CA 1.474 62.742 61.300 -0.053 0.000 1.357 74 I CB -0.578 37.409 38.000 -0.022 0.000 1.051 74 I HN 0.389 nan 8.210 nan 0.000 0.409 75 N N 1.218 119.892 118.700 -0.042 0.000 2.069 75 N HA -0.212 4.528 4.740 0.000 0.000 0.191 75 N C 1.841 177.324 175.510 -0.046 0.000 1.031 75 N CA 1.984 55.013 53.050 -0.036 0.000 0.852 75 N CB -0.156 38.313 38.487 -0.030 0.000 1.018 75 N HN 0.326 nan 8.380 nan 0.000 0.423 76 A N -0.127 122.655 122.820 -0.062 0.000 1.883 76 A HA -0.165 4.155 4.320 0.000 0.000 0.217 76 A C 2.678 180.211 177.584 -0.085 0.000 1.186 76 A CA 1.652 53.646 52.037 -0.072 0.000 0.624 76 A CB -1.229 17.717 19.000 -0.090 0.000 0.822 76 A HN 0.609 nan 8.150 nan 0.000 0.444 77 C N -0.792 118.438 119.300 -0.117 0.000 2.446 77 C HA -0.028 4.432 4.460 0.000 0.000 0.277 77 C C 2.745 177.700 174.990 -0.058 0.000 1.275 77 C CA 1.057 60.007 59.018 -0.113 0.000 1.727 77 C CB -0.775 26.873 27.740 -0.152 0.000 2.010 77 C HN 0.499 nan 8.230 nan 0.000 0.486 78 K N 1.415 121.786 120.400 -0.047 0.000 2.026 78 K HA -0.079 4.241 4.320 0.000 0.000 0.208 78 K C 1.713 178.301 176.600 -0.020 0.000 1.048 78 K CA 1.524 57.795 56.287 -0.027 0.000 0.929 78 K CB -0.641 31.847 32.500 -0.021 0.000 0.713 78 K HN 0.737 nan 8.250 nan 0.000 0.439 79 I N -2.364 118.192 120.570 -0.023 0.000 3.111 79 I HA 0.053 4.223 4.170 0.000 0.000 0.272 79 I C 1.533 177.641 176.117 -0.014 0.000 1.268 79 I CA 0.779 62.069 61.300 -0.016 0.000 1.467 79 I CB -0.188 37.802 38.000 -0.017 0.000 1.087 79 I HN -0.179 nan 8.210 nan 0.000 0.467 80 A N 0.509 123.317 122.820 -0.020 0.000 2.370 80 A HA 0.311 4.631 4.320 0.000 0.000 0.238 80 A C 1.292 178.875 177.584 -0.002 0.000 1.289 80 A CA 0.276 52.306 52.037 -0.013 0.000 0.885 80 A CB -0.501 18.485 19.000 -0.024 0.000 0.961 80 A HN 0.448 nan 8.150 nan 0.000 0.499 81 S N -1.840 113.859 115.700 -0.002 0.000 3.635 81 S HA -0.175 4.295 4.470 0.000 0.000 0.328 81 S C 0.648 175.254 174.600 0.010 0.000 1.135 81 S CA 0.357 58.559 58.200 0.004 0.000 0.942 81 S CB -2.168 61.038 63.200 0.009 0.000 0.930 81 S HN 1.716 nan 8.310 nan 0.000 0.512 82 A N 0.857 123.681 122.820 0.006 0.000 2.483 82 A HA 0.572 4.892 4.320 0.000 0.000 0.238 82 A C 1.441 179.034 177.584 0.015 0.000 1.070 82 A CA 0.679 52.726 52.037 0.017 0.000 0.770 82 A CB 0.256 19.261 19.000 0.008 0.000 1.008 82 A HN 0.660 nan 8.150 nan 0.000 0.497 83 S N 0.861 116.577 115.700 0.027 0.000 2.368 83 S HA -0.055 4.415 4.470 0.000 0.000 0.225 83 S C 1.014 175.619 174.600 0.008 0.000 1.030 83 S CA 1.602 59.816 58.200 0.022 0.000 0.999 83 S CB -0.175 63.048 63.200 0.038 0.000 0.844 83 S HN 0.826 nan 8.310 nan 0.000 0.459 84 R N -0.552 119.949 120.500 0.000 0.000 2.594 84 R HA 0.529 4.869 4.340 0.000 0.000 0.265 84 R C -2.342 173.916 176.300 -0.071 0.000 1.070 84 R CA -0.543 55.539 56.100 -0.030 0.000 0.909 84 R CB 1.761 32.041 30.300 -0.035 0.000 1.243 84 R HN 0.112 nan 8.270 nan 0.000 0.455 85 V N 2.570 122.438 119.914 -0.077 0.000 2.483 85 V HA 0.472 4.592 4.120 0.000 0.000 0.297 85 V C -0.600 175.422 176.094 -0.121 0.000 1.027 85 V CA -0.603 61.634 62.300 -0.105 0.000 0.855 85 V CB 2.036 33.825 31.823 -0.057 0.000 0.995 85 V HN 0.808 nan 8.190 nan 0.000 0.424 86 T N 4.131 118.549 114.554 -0.227 0.000 2.792 86 T HA 0.654 5.004 4.350 0.000 0.000 0.280 86 T C 0.075 174.724 174.700 -0.084 0.000 0.990 86 T CA -0.270 61.725 62.100 -0.175 0.000 0.960 86 T CB 1.585 70.267 68.868 -0.309 0.000 0.939 86 T HN 0.886 nan 8.240 nan 0.000 0.439 87 A N 3.281 126.065 122.820 -0.060 0.000 2.269 87 A HA 0.593 4.913 4.320 0.000 0.000 0.302 87 A C 0.004 177.584 177.584 -0.006 0.000 1.266 87 A CA -0.521 51.510 52.037 -0.010 0.000 0.894 87 A CB 0.158 19.163 19.000 0.008 0.000 1.147 87 A HN 0.697 nan 8.150 nan 0.000 0.537 88 V N 5.131 125.076 119.914 0.051 0.000 2.334 88 V HA 0.260 4.380 4.120 0.000 0.000 0.267 88 V C -0.164 175.960 176.094 0.050 0.000 1.040 88 V CA 0.164 62.502 62.300 0.062 0.000 0.866 88 V CB 0.223 32.115 31.823 0.115 0.000 1.019 88 V HN 0.705 nan 8.190 nan 0.000 0.468 89 I N 7.219 127.818 120.570 0.048 0.000 2.555 89 I HA 0.274 4.444 4.170 0.000 0.000 0.275 89 I C -1.701 174.453 176.117 0.062 0.000 1.082 89 I CA -1.772 59.558 61.300 0.051 0.000 1.167 89 I CB 1.663 39.711 38.000 0.080 0.000 1.312 89 I HN 0.380 nan 8.210 nan 0.000 0.493 90 P HA -0.208 nan 4.420 nan 0.000 0.217 90 P C 0.457 177.796 177.300 0.064 0.000 1.162 90 P CA 1.301 64.443 63.100 0.071 0.000 0.901 90 P CB 0.248 31.981 31.700 0.056 0.000 0.793 91 C N -0.598 118.657 119.300 -0.075 0.000 2.291 91 C HA 0.469 4.929 4.460 0.000 0.000 0.322 91 C C -0.189 174.711 174.990 -0.151 0.000 1.205 91 C CA -1.335 57.476 59.018 -0.345 0.000 1.495 91 C CB -2.110 25.362 27.740 -0.447 0.000 2.127 91 C HN 0.028 nan 8.230 nan 0.000 0.452 92 F N 8.206 128.039 119.950 -0.195 0.000 2.571 92 F HA 0.332 4.859 4.527 0.000 0.000 0.384 92 F C -1.688 174.085 175.800 -0.046 0.000 1.058 92 F CA -1.120 56.843 58.000 -0.061 0.000 1.200 92 F CB 0.706 39.709 39.000 0.005 0.000 1.077 92 F HN 0.516 nan 8.300 nan 0.000 0.558 93 P HA 0.011 nan 4.420 nan 0.000 0.268 93 P C -0.866 176.471 177.300 0.061 0.000 1.204 93 P CA 0.418 63.402 63.100 -0.193 0.000 0.768 93 P CB 0.036 31.636 31.700 -0.167 0.000 0.842 94 Y N 0.050 120.311 120.300 -0.065 0.000 4.538 94 Y HA -0.334 4.216 4.550 -0.000 0.000 0.225 94 Y C 1.909 177.874 175.900 0.108 0.000 1.074 94 Y CA 0.669 58.772 58.100 0.005 0.000 1.942 94 Y CB -2.555 35.906 38.460 0.001 0.000 1.618 94 Y HN 0.479 nan 8.280 nan 0.000 0.642 95 A N 0.124 123.106 122.820 0.269 0.000 1.948 95 A HA -0.279 4.041 4.320 0.000 0.000 0.220 95 A C 2.252 179.888 177.584 0.088 0.000 1.177 95 A CA 2.109 54.322 52.037 0.294 0.000 0.636 95 A CB -0.476 18.685 19.000 0.268 0.000 0.815 95 A HN 0.615 nan 8.150 nan 0.000 0.449 96 R N -0.465 119.957 120.500 -0.130 0.000 2.152 96 R HA -0.062 4.278 4.340 0.000 0.000 0.232 96 R C 0.611 176.875 176.300 -0.060 0.000 1.117 96 R CA 1.012 56.901 56.100 -0.352 0.000 0.981 96 R CB -0.134 29.944 30.300 -0.370 0.000 0.870 96 R HN 0.632 nan 8.270 nan 0.000 0.451 97 Q N 1.430 121.271 119.800 0.069 0.000 3.181 97 Q HA -0.013 4.327 4.340 0.000 0.000 0.293 97 Q C -0.404 175.706 176.000 0.183 0.000 1.406 97 Q CA -0.114 55.764 55.803 0.125 0.000 1.026 97 Q CB 0.485 29.329 28.738 0.177 0.000 1.630 97 Q HN 0.314 nan 8.270 nan 0.000 0.553 98 D N 0.400 120.922 120.400 0.203 0.000 2.469 98 D HA 0.032 4.672 4.640 0.000 0.000 0.215 98 D C 0.016 176.484 176.300 0.279 0.000 1.154 98 D CA -0.047 54.153 54.000 0.332 0.000 0.832 98 D CB 0.414 41.416 40.800 0.337 0.000 1.008 98 D HN 0.341 nan 8.370 nan 0.000 0.506 99 K N -1.065 119.431 120.400 0.159 0.000 2.555 99 K HA 0.430 4.750 4.320 0.000 0.000 0.279 99 K C -0.073 176.565 176.600 0.064 0.000 0.986 99 K CA -0.938 55.416 56.287 0.112 0.000 0.880 99 K CB 1.852 34.418 32.500 0.111 0.000 1.474 99 K HN -0.331 nan 8.250 nan 0.000 0.433 100 K N 0.177 120.602 120.400 0.042 0.000 2.186 100 K HA -0.042 4.278 4.320 0.000 0.000 0.202 100 K C -0.620 175.998 176.600 0.031 0.000 1.052 100 K CA 0.975 57.277 56.287 0.025 0.000 0.965 100 K CB -0.258 32.248 32.500 0.011 0.000 0.746 100 K HN 0.893 nan 8.250 nan 0.000 0.457 101 D N 1.550 121.972 120.400 0.037 0.000 2.803 101 D HA -0.170 4.470 4.640 0.000 0.000 0.233 101 D C -1.067 175.250 176.300 0.028 0.000 1.182 101 D CA 0.683 54.706 54.000 0.037 0.000 0.726 101 D CB -0.943 39.884 40.800 0.045 0.000 0.987 101 D HN 0.243 nan 8.370 nan 0.000 0.412 102 K N -1.014 119.399 120.400 0.023 0.000 3.071 102 K HA -0.205 4.115 4.320 0.000 0.000 0.265 102 K C -0.692 175.917 176.600 0.014 0.000 1.060 102 K CA 1.134 57.432 56.287 0.017 0.000 0.767 102 K CB -1.579 30.932 32.500 0.018 0.000 1.241 102 K HN 0.363 nan 8.250 nan 0.000 0.486 103 S N -0.555 115.153 115.700 0.013 0.000 2.607 103 S HA 0.379 4.849 4.470 0.000 0.000 0.273 103 S C -0.292 174.311 174.600 0.004 0.000 1.148 103 S CA -1.163 57.042 58.200 0.009 0.000 0.833 103 S CB 1.815 65.022 63.200 0.012 0.000 1.130 103 S HN 0.242 nan 8.310 nan 0.000 0.470 104 R N 1.157 121.658 120.500 0.001 0.000 4.496 104 R HA 0.445 4.785 4.340 0.000 0.000 0.211 104 R C 0.044 176.341 176.300 -0.005 0.000 1.738 104 R CA -0.105 55.992 56.100 -0.004 0.000 1.528 104 R CB -0.329 29.968 30.300 -0.006 0.000 1.414 104 R HN 0.593 nan 8.270 nan 0.000 0.812 105 A N 1.863 124.681 122.820 -0.003 0.000 2.288 105 A HA 0.694 5.014 4.320 0.000 0.000 0.328 105 A C -2.178 175.398 177.584 -0.013 0.000 1.123 105 A CA -1.479 50.557 52.037 -0.002 0.000 0.861 105 A CB 0.636 19.643 19.000 0.011 0.000 1.272 105 A HN 0.213 nan 8.150 nan 0.000 0.490 106 P HA 0.471 nan 4.420 nan 0.000 0.282 106 P C -0.991 176.290 177.300 -0.031 0.000 1.259 106 P CA -0.243 62.834 63.100 -0.038 0.000 0.826 106 P CB 1.035 32.706 31.700 -0.048 0.000 1.064 107 I N 1.704 122.233 120.570 -0.069 0.000 2.325 107 I HA 0.031 4.201 4.170 0.000 0.000 0.285 107 I C 1.357 177.424 176.117 -0.084 0.000 1.128 107 I CA -0.106 61.153 61.300 -0.068 0.000 1.261 107 I CB -0.111 37.789 38.000 -0.166 0.000 1.529 107 I HN 0.240 nan 8.210 nan 0.000 0.557 108 S N 2.768 118.450 115.700 -0.029 0.000 2.402 108 S HA -0.269 4.201 4.470 0.000 0.000 0.233 108 S C 2.292 176.886 174.600 -0.011 0.000 1.030 108 S CA 1.663 59.814 58.200 -0.082 0.000 1.003 108 S CB -0.041 63.111 63.200 -0.081 0.000 0.813 108 S HN 0.779 nan 8.310 nan 0.000 0.477 109 A N 1.563 124.480 122.820 0.162 0.000 1.972 109 A HA -0.108 4.212 4.320 0.000 0.000 0.219 109 A C 2.049 179.798 177.584 0.275 0.000 1.169 109 A CA 1.875 54.139 52.037 0.379 0.000 0.635 109 A CB -0.432 18.902 19.000 0.557 0.000 0.810 109 A HN 0.361 nan 8.150 nan 0.000 0.446 110 K N -0.147 120.189 120.400 -0.107 0.000 2.062 110 K HA -0.036 4.284 4.320 0.000 0.000 0.205 110 K C 1.728 178.183 176.600 -0.242 0.000 1.051 110 K CA 1.338 57.363 56.287 -0.436 0.000 0.941 110 K CB -0.658 31.342 32.500 -0.833 0.000 0.719 110 K HN 0.311 nan 8.250 nan 0.000 0.440 111 L N 0.302 121.411 121.223 -0.189 0.000 2.012 111 L HA -0.108 4.232 4.340 0.000 0.000 0.210 111 L C 1.939 178.728 176.870 -0.135 0.000 1.073 111 L CA 1.619 56.359 54.840 -0.166 0.000 0.748 111 L CB -0.720 41.232 42.059 -0.180 0.000 0.891 111 L HN 0.044 nan 8.230 nan 0.000 0.431 112 V N 0.328 120.181 119.914 -0.103 0.000 2.332 112 V HA -0.327 3.793 4.120 0.000 0.000 0.248 112 V C 2.854 178.952 176.094 0.005 0.000 1.055 112 V CA 1.757 64.018 62.300 -0.065 0.000 1.038 112 V CB -1.424 30.363 31.823 -0.060 0.000 0.651 112 V HN 0.659 nan 8.190 nan 0.000 0.450 113 A N 0.206 123.006 122.820 -0.034 0.000 1.908 113 A HA -0.244 4.076 4.320 0.000 0.000 0.218 113 A C 2.059 179.506 177.584 -0.229 0.000 1.181 113 A CA 2.123 53.909 52.037 -0.419 0.000 0.627 113 A CB -0.669 17.615 19.000 -1.193 0.000 0.818 113 A HN 0.589 nan 8.150 nan 0.000 0.445 114 N N -0.434 118.161 118.700 -0.176 0.000 2.188 114 N HA -0.083 4.657 4.740 0.000 0.000 0.184 114 N C 1.749 177.236 175.510 -0.038 0.000 1.018 114 N CA 1.586 54.578 53.050 -0.097 0.000 0.858 114 N CB -0.432 37.989 38.487 -0.110 0.000 0.989 114 N HN 0.572 nan 8.380 nan 0.000 0.426 115 M N 0.134 119.709 119.600 -0.042 0.000 2.086 115 M HA -0.078 4.402 4.480 0.000 0.000 0.261 115 M C 1.956 178.269 176.300 0.022 0.000 1.067 115 M CA 1.192 56.477 55.300 -0.024 0.000 1.116 115 M CB -0.351 32.218 32.600 -0.050 0.000 1.348 115 M HN 0.045 nan 8.290 nan 0.000 0.407 116 L N -0.634 120.633 121.223 0.074 0.000 2.079 116 L HA -0.206 4.134 4.340 0.000 0.000 0.210 116 L C 2.572 179.528 176.870 0.143 0.000 1.081 116 L CA 0.986 55.909 54.840 0.138 0.000 0.752 116 L CB -0.565 41.670 42.059 0.293 0.000 0.896 116 L HN 0.260 nan 8.230 nan 0.000 0.433 117 S N -0.393 115.396 115.700 0.149 0.000 2.345 117 S HA -0.147 4.323 4.470 0.000 0.000 0.220 117 S C 1.993 176.633 174.600 0.066 0.000 1.031 117 S CA 1.439 59.717 58.200 0.130 0.000 0.996 117 S CB -0.316 62.958 63.200 0.123 0.000 0.882 117 S HN 0.422 nan 8.310 nan 0.000 0.445 118 V N 0.608 120.543 119.914 0.036 0.000 2.626 118 V HA 0.067 4.187 4.120 0.000 0.000 0.252 118 V C 2.220 178.322 176.094 0.012 0.000 1.067 118 V CA 1.320 63.630 62.300 0.016 0.000 1.081 118 V CB -1.407 30.414 31.823 -0.002 0.000 0.686 118 V HN 0.389 nan 8.190 nan 0.000 0.468 119 A N 0.777 123.607 122.820 0.016 0.000 1.972 119 A HA 0.314 4.634 4.320 0.000 0.000 0.219 119 A C 2.161 179.750 177.584 0.008 0.000 1.169 119 A CA 1.908 53.950 52.037 0.007 0.000 0.635 119 A CB -0.835 18.170 19.000 0.008 0.000 0.810 119 A HN 1.747 nan 8.150 nan 0.000 0.446 120 G N -3.110 105.704 108.800 0.023 0.000 2.200 120 G HA2 0.303 4.263 3.960 0.000 0.000 0.145 120 G HA3 0.303 4.263 3.960 0.000 0.000 0.145 120 G C 0.193 175.109 174.900 0.025 0.000 1.021 120 G CA 0.027 45.138 45.100 0.018 0.000 0.720 120 G HN 1.361 nan 8.290 nan 0.000 0.494 121 A N 0.361 123.210 122.820 0.048 0.000 2.488 121 A HA 0.558 4.878 4.320 0.000 0.000 0.249 121 A C 0.937 178.556 177.584 0.057 0.000 1.083 121 A CA 0.748 52.814 52.037 0.048 0.000 0.768 121 A CB 0.321 19.369 19.000 0.080 0.000 1.017 121 A HN 0.187 nan 8.150 nan 0.000 0.496 122 D N -0.506 119.919 120.400 0.042 0.000 2.389 122 D HA 0.119 4.759 4.640 0.000 0.000 0.206 122 D C -0.156 176.211 176.300 0.112 0.000 1.055 122 D CA 0.970 55.004 54.000 0.056 0.000 0.856 122 D CB 0.322 41.137 40.800 0.025 0.000 0.957 122 D HN 0.740 nan 8.370 nan 0.000 0.509 123 H N -0.251 118.786 119.070 -0.054 0.000 3.112 123 H HA 0.330 4.886 4.556 0.000 0.000 0.347 123 H C -1.926 173.345 175.328 -0.094 0.000 1.188 123 H CA -0.637 55.367 56.048 -0.073 0.000 1.240 123 H CB 0.901 30.628 29.762 -0.057 0.000 1.920 123 H HN -0.317 nan 8.280 nan 0.000 0.535 124 I N 5.451 125.691 120.570 -0.549 0.000 2.509 124 I HA 0.392 4.562 4.170 0.000 0.000 0.293 124 I C -0.234 175.515 176.117 -0.613 0.000 1.020 124 I CA -0.619 60.375 61.300 -0.510 0.000 1.088 124 I CB 1.430 39.105 38.000 -0.542 0.000 1.267 124 I HN 0.565 nan 8.210 nan 0.000 0.430 125 I N 4.365 124.728 120.570 -0.345 0.000 2.418 125 I HA 0.431 4.601 4.170 0.000 0.000 0.287 125 I C 0.038 176.116 176.117 -0.065 0.000 1.008 125 I CA -0.107 61.083 61.300 -0.184 0.000 1.104 125 I CB 2.249 40.214 38.000 -0.059 0.000 1.264 125 I HN 0.566 nan 8.210 nan 0.000 0.438 126 T N 6.236 120.761 114.554 -0.048 0.000 2.778 126 T HA 0.640 4.990 4.350 0.000 0.000 0.293 126 T C -1.481 173.213 174.700 -0.010 0.000 1.144 126 T CA -0.645 61.459 62.100 0.006 0.000 1.010 126 T CB 1.959 70.847 68.868 0.033 0.000 1.325 126 T HN 0.556 nan 8.240 nan 0.000 0.515 127 M N 2.022 121.646 119.600 0.040 0.000 2.326 127 M HA 0.396 4.876 4.480 0.000 0.000 0.306 127 M C -1.111 175.225 176.300 0.059 0.000 1.054 127 M CA -0.259 55.048 55.300 0.011 0.000 0.922 127 M CB 1.332 33.965 32.600 0.056 0.000 1.632 127 M HN 0.794 nan 8.290 nan 0.000 0.436 128 D N 3.759 124.086 120.400 -0.121 0.000 2.890 128 D HA -0.172 4.468 4.640 0.000 0.000 0.226 128 D C -0.634 175.697 176.300 0.051 0.000 1.207 128 D CA 0.823 54.768 54.000 -0.091 0.000 0.764 128 D CB -0.889 39.847 40.800 -0.107 0.000 0.948 128 D HN 0.617 nan 8.370 nan 0.000 0.404 129 L N 1.323 122.505 121.223 -0.069 0.000 2.525 129 L HA -0.088 4.252 4.340 0.000 0.000 0.278 129 L C 2.434 179.305 176.870 0.003 0.000 1.218 129 L CA 0.029 54.840 54.840 -0.049 0.000 0.878 129 L CB 0.482 42.429 42.059 -0.187 0.000 1.127 129 L HN 0.400 nan 8.230 nan 0.000 0.492 130 H N 3.453 122.517 119.070 -0.011 0.000 2.431 130 H HA -0.093 4.463 4.556 0.000 0.000 0.297 130 H C 0.176 175.484 175.328 -0.032 0.000 1.115 130 H CA 1.217 57.268 56.048 0.005 0.000 1.277 130 H CB 0.462 30.240 29.762 0.028 0.000 1.372 130 H HN 0.653 nan 8.280 nan 0.000 0.516 131 A N -0.528 122.230 122.820 -0.104 0.000 2.429 131 A HA 0.384 4.704 4.320 0.000 0.000 0.289 131 A C 0.953 178.424 177.584 -0.187 0.000 1.043 131 A CA -0.124 51.813 52.037 -0.167 0.000 0.722 131 A CB 1.206 20.148 19.000 -0.098 0.000 1.243 131 A HN 0.246 nan 8.150 nan 0.000 0.415 132 S N 1.083 116.685 115.700 -0.163 0.000 2.407 132 S HA -0.228 4.242 4.470 0.000 0.000 0.235 132 S C 1.777 176.259 174.600 -0.197 0.000 1.036 132 S CA 2.279 60.383 58.200 -0.160 0.000 1.013 132 S CB -0.169 62.971 63.200 -0.100 0.000 0.820 132 S HN 0.819 nan 8.310 nan 0.000 0.476 133 Q N 0.799 120.473 119.800 -0.209 0.000 2.368 133 Q HA 0.058 4.398 4.340 0.000 0.000 0.210 133 Q C 1.765 177.447 176.000 -0.531 0.000 0.982 133 Q CA 0.768 56.421 55.803 -0.250 0.000 0.884 133 Q CB -0.534 28.101 28.738 -0.172 0.000 0.933 133 Q HN 0.581 nan 8.270 nan 0.000 0.460 134 I N 0.221 120.398 120.570 -0.656 0.000 2.567 134 I HA -0.310 3.860 4.170 0.000 0.000 0.257 134 I C 2.048 177.889 176.117 -0.459 0.000 1.184 134 I CA 1.037 61.750 61.300 -0.978 0.000 1.451 134 I CB -0.252 37.355 38.000 -0.656 0.000 1.089 134 I HN 0.347 nan 8.210 nan 0.000 0.441 135 Q N 0.377 120.034 119.800 -0.237 0.000 2.170 135 Q HA -0.143 4.197 4.340 0.000 0.000 0.203 135 Q C 2.198 178.259 176.000 0.101 0.000 0.976 135 Q CA 1.452 57.238 55.803 -0.029 0.000 0.858 135 Q CB -0.281 28.417 28.738 -0.067 0.000 0.907 135 Q HN 0.628 nan 8.270 nan 0.000 0.433 136 G N -0.908 107.895 108.800 0.006 0.000 2.848 136 G HA2 -0.097 3.863 3.960 0.000 0.000 0.208 136 G HA3 -0.097 3.863 3.960 0.000 0.000 0.208 136 G C 0.886 175.963 174.900 0.294 0.000 1.152 136 G CA -0.218 44.955 45.100 0.122 0.000 0.789 136 G HN 0.294 nan 8.290 nan 0.000 0.531 137 F N -0.655 119.304 119.950 0.016 0.000 2.780 137 F HA 0.320 4.847 4.527 0.000 0.000 0.299 137 F C 0.486 176.123 175.800 -0.270 0.000 1.146 137 F CA -0.531 57.375 58.000 -0.157 0.000 1.428 137 F CB 0.227 39.056 39.000 -0.285 0.000 1.115 137 F HN -0.023 nan 8.300 nan 0.000 0.583 138 F N -0.414 119.638 119.950 0.169 0.000 2.613 138 F HA 0.280 4.807 4.527 0.000 0.000 0.342 138 F C 0.896 176.743 175.800 0.078 0.000 1.066 138 F CA -0.832 57.232 58.000 0.107 0.000 1.002 138 F CB 0.608 39.656 39.000 0.080 0.000 1.319 138 F HN -0.323 nan 8.300 nan 0.000 0.495 139 D N 0.032 120.606 120.400 0.290 0.000 2.469 139 D HA 0.148 4.788 4.640 0.000 0.000 0.240 139 D C 0.514 176.907 176.300 0.155 0.000 1.087 139 D CA 0.433 54.536 54.000 0.171 0.000 0.876 139 D CB 0.591 41.460 40.800 0.115 0.000 1.160 139 D HN 0.356 nan 8.370 nan 0.000 0.497 140 I N 0.700 121.382 120.570 0.187 0.000 2.882 140 I HA 0.264 4.434 4.170 0.000 0.000 0.286 140 I C -2.232 173.939 176.117 0.090 0.000 1.139 140 I CA -1.599 59.775 61.300 0.123 0.000 1.379 140 I CB 0.017 38.090 38.000 0.122 0.000 1.410 140 I HN -0.283 nan 8.210 nan 0.000 0.594 141 P HA 0.162 nan 4.420 nan 0.000 0.271 141 P C -0.794 176.566 177.300 0.100 0.000 1.216 141 P CA -0.111 63.049 63.100 0.100 0.000 0.776 141 P CB 1.468 33.220 31.700 0.086 0.000 0.881 142 V N 3.099 123.017 119.914 0.008 0.000 2.588 142 V HA 0.278 4.398 4.120 0.000 0.000 0.304 142 V C -0.268 175.826 176.094 -0.001 0.000 1.042 142 V CA -0.474 61.747 62.300 -0.131 0.000 0.877 142 V CB 2.094 33.740 31.823 -0.295 0.000 0.996 142 V HN 0.482 nan 8.190 nan 0.000 0.425 143 D N 3.354 123.753 120.400 -0.002 0.000 2.392 143 D HA 0.241 4.881 4.640 0.000 0.000 0.228 143 D C -0.528 175.774 176.300 0.003 0.000 1.074 143 D CA -0.199 53.867 54.000 0.108 0.000 0.838 143 D CB 1.679 42.597 40.800 0.196 0.000 1.067 143 D HN 0.504 nan 8.370 nan 0.000 0.511 144 N N 3.448 122.117 118.700 -0.052 0.000 2.589 144 N HA 0.182 4.922 4.740 0.000 0.000 0.232 144 N C -0.651 174.598 175.510 -0.436 0.000 1.015 144 N CA -0.352 52.538 53.050 -0.268 0.000 0.931 144 N CB 0.342 38.600 38.487 -0.381 0.000 1.150 144 N HN 0.288 nan 8.380 nan 0.000 0.512 145 L N 2.809 123.921 121.223 -0.186 0.000 2.439 145 L HA 0.255 4.595 4.340 0.000 0.000 0.269 145 L C -0.308 176.356 176.870 -0.343 0.000 1.179 145 L CA -0.424 54.393 54.840 -0.038 0.000 0.828 145 L CB 0.261 42.383 42.059 0.105 0.000 1.106 145 L HN 0.434 nan 8.230 nan 0.000 0.467 146 Y N -0.009 120.311 120.300 0.033 0.000 2.420 146 Y HA 0.422 4.972 4.550 0.000 0.000 0.334 146 Y C 0.682 176.575 175.900 -0.011 0.000 1.094 146 Y CA -0.755 57.318 58.100 -0.046 0.000 1.126 146 Y CB 1.693 40.088 38.460 -0.107 0.000 1.217 146 Y HN 0.585 nan 8.280 nan 0.000 0.462 147 A N 1.087 123.957 122.820 0.083 0.000 2.275 147 A HA 0.017 4.337 4.320 0.000 0.000 0.212 147 A C 1.864 179.467 177.584 0.031 0.000 1.201 147 A CA 0.444 52.495 52.037 0.024 0.000 0.843 147 A CB -0.470 18.492 19.000 -0.064 0.000 0.873 147 A HN 0.985 nan 8.150 nan 0.000 0.492 148 E N 0.771 121.008 120.200 0.061 0.000 2.048 148 E HA -0.223 4.127 4.350 0.000 0.000 0.202 148 E C -0.801 175.796 176.600 -0.005 0.000 1.021 148 E CA 2.163 58.570 56.400 0.012 0.000 0.825 148 E CB -0.683 29.006 29.700 -0.019 0.000 0.756 148 E HN 0.413 nan 8.360 nan 0.000 0.454 149 P HA -0.205 nan 4.420 nan 0.000 0.216 149 P C 0.937 178.225 177.300 -0.020 0.000 1.153 149 P CA 2.306 65.393 63.100 -0.022 0.000 0.858 149 P CB -0.109 31.591 31.700 -0.001 0.000 0.789 150 A N -1.094 121.732 122.820 0.010 0.000 2.015 150 A HA -0.107 4.213 4.320 0.000 0.000 0.219 150 A C 2.269 179.881 177.584 0.046 0.000 1.163 150 A CA 1.459 53.511 52.037 0.026 0.000 0.646 150 A CB -1.504 17.514 19.000 0.030 0.000 0.806 150 A HN 0.042 nan 8.150 nan 0.000 0.448 151 V N -0.075 119.850 119.914 0.018 0.000 2.346 151 V HA -0.183 3.937 4.120 0.000 0.000 0.244 151 V C 2.506 178.625 176.094 0.041 0.000 1.037 151 V CA 1.653 63.971 62.300 0.030 0.000 1.029 151 V CB -0.708 31.104 31.823 -0.019 0.000 0.663 151 V HN 0.562 nan 8.190 nan 0.000 0.454 152 L N 0.093 121.300 121.223 -0.027 0.000 2.079 152 L HA -0.239 4.101 4.340 0.000 0.000 0.210 152 L C 2.565 179.335 176.870 -0.166 0.000 1.081 152 L CA 2.033 56.812 54.840 -0.103 0.000 0.752 152 L CB -0.583 41.403 42.059 -0.122 0.000 0.896 152 L HN 0.326 nan 8.230 nan 0.000 0.433 153 K N -0.577 119.759 120.400 -0.107 0.000 2.057 153 K HA -0.242 4.078 4.320 0.000 0.000 0.206 153 K C 2.122 178.657 176.600 -0.109 0.000 1.050 153 K CA 1.414 57.620 56.287 -0.134 0.000 0.935 153 K CB -0.287 32.166 32.500 -0.079 0.000 0.715 153 K HN 0.274 nan 8.250 nan 0.000 0.439 154 W N 1.472 122.679 121.300 -0.154 0.000 2.381 154 W HA -0.108 4.552 4.660 0.000 0.000 0.301 154 W C 1.463 177.880 176.519 -0.170 0.000 1.205 154 W CA 1.355 58.624 57.345 -0.127 0.000 1.285 154 W CB -0.037 29.371 29.460 -0.088 0.000 1.133 154 W HN -0.005 nan 8.180 nan 0.000 0.521 155 I N 0.596 121.220 120.570 0.090 0.000 2.113 155 I HA -0.355 3.815 4.170 0.000 0.000 0.238 155 I C 2.536 178.414 176.117 -0.399 0.000 1.070 155 I CA 1.731 62.989 61.300 -0.069 0.000 1.332 155 I CB -0.696 37.282 38.000 -0.036 0.000 1.044 155 I HN -0.074 nan 8.210 nan 0.000 0.402 156 R N 0.604 120.706 120.500 -0.664 0.000 2.159 156 R HA -0.171 4.169 4.340 0.000 0.000 0.237 156 R C 1.880 177.890 176.300 -0.482 0.000 1.131 156 R CA 1.299 56.739 56.100 -1.101 0.000 0.982 156 R CB -0.256 29.374 30.300 -1.117 0.000 0.868 156 R HN 0.545 nan 8.270 nan 0.000 0.453 157 E N -0.454 119.497 120.200 -0.415 0.000 2.400 157 E HA 0.032 4.382 4.350 0.000 0.000 0.195 157 E C 0.993 177.350 176.600 -0.405 0.000 1.012 157 E CA 0.301 56.502 56.400 -0.332 0.000 0.875 157 E CB 0.286 29.797 29.700 -0.315 0.000 0.859 157 E HN 0.368 nan 8.360 nan 0.000 0.498 158 N N 0.217 118.533 118.700 -0.639 0.000 2.227 158 N HA 0.163 4.903 4.740 0.000 0.000 0.196 158 N C 0.019 175.287 175.510 -0.403 0.000 1.142 158 N CA 0.257 52.889 53.050 -0.697 0.000 0.887 158 N CB 1.609 39.161 38.487 -1.557 0.000 1.022 158 N HN 0.059 nan 8.380 nan 0.000 0.500 159 I N 1.175 121.583 120.570 -0.269 0.000 2.420 159 I HA 0.157 4.327 4.170 0.000 0.000 0.282 159 I C 0.878 177.077 176.117 0.136 0.000 1.019 159 I CA -0.190 61.063 61.300 -0.079 0.000 1.130 159 I CB 1.825 39.745 38.000 -0.135 0.000 1.262 159 I HN -0.154 nan 8.210 nan 0.000 0.454 160 S N 3.574 119.326 115.700 0.087 0.000 2.370 160 S HA -0.186 4.284 4.470 0.000 0.000 0.226 160 S C 1.228 175.826 174.600 -0.004 0.000 1.033 160 S CA 1.514 59.756 58.200 0.070 0.000 1.011 160 S CB -0.180 63.038 63.200 0.030 0.000 0.852 160 S HN 0.667 nan 8.310 nan 0.000 0.457 161 E N 1.629 121.838 120.200 0.015 0.000 2.403 161 E HA 0.035 4.385 4.350 0.000 0.000 0.187 161 E C 1.295 177.870 176.600 -0.043 0.000 1.073 161 E CA -0.132 56.239 56.400 -0.048 0.000 0.888 161 E CB -0.424 29.284 29.700 0.013 0.000 1.035 161 E HN 0.778 nan 8.360 nan 0.000 0.471 162 W N 0.832 122.114 121.300 -0.031 0.000 2.331 162 W HA -0.215 4.445 4.660 0.000 0.000 0.291 162 W C 0.762 177.276 176.519 -0.010 0.000 1.214 162 W CA 0.594 57.922 57.345 -0.028 0.000 1.228 162 W CB -0.570 28.858 29.460 -0.053 0.000 1.135 162 W HN 0.064 nan 8.180 nan 0.000 0.537 163 R N 0.864 120.892 120.500 -0.787 0.000 2.316 163 R HA -0.010 4.330 4.340 0.000 0.000 0.202 163 R C 0.745 176.901 176.300 -0.240 0.000 1.029 163 R CA 0.765 56.459 56.100 -0.677 0.000 1.018 163 R CB -0.290 29.453 30.300 -0.930 0.000 0.888 163 R HN 0.253 nan 8.270 nan 0.000 0.471 164 N N 0.116 118.729 118.700 -0.145 0.000 2.377 164 N HA 0.049 4.789 4.740 0.000 0.000 0.259 164 N C 0.024 175.539 175.510 0.009 0.000 1.332 164 N CA -0.080 52.934 53.050 -0.060 0.000 0.877 164 N CB 0.893 39.334 38.487 -0.076 0.000 1.299 164 N HN 0.172 nan 8.380 nan 0.000 0.501 165 C N -0.222 119.114 119.300 0.059 0.000 2.478 165 C HA 0.749 5.209 4.460 0.000 0.000 0.379 165 C C 0.630 175.679 174.990 0.098 0.000 1.470 165 C CA -0.236 58.840 59.018 0.097 0.000 2.066 165 C CB 0.813 28.639 27.740 0.142 0.000 2.001 165 C HN 0.116 nan 8.230 nan 0.000 0.550 166 T N 2.180 116.800 114.554 0.109 0.000 2.879 166 T HA 0.500 4.850 4.350 0.000 0.000 0.290 166 T C -0.504 174.276 174.700 0.133 0.000 0.993 166 T CA -0.109 62.054 62.100 0.105 0.000 0.975 166 T CB 0.885 69.794 68.868 0.069 0.000 0.981 166 T HN 0.546 nan 8.240 nan 0.000 0.439 167 I N 3.787 124.448 120.570 0.153 0.000 2.371 167 I HA 0.407 4.577 4.170 0.000 0.000 0.290 167 I C 0.037 176.257 176.117 0.171 0.000 1.028 167 I CA -0.699 60.693 61.300 0.153 0.000 1.345 167 I CB 0.780 38.866 38.000 0.142 0.000 1.407 167 I HN 0.312 nan 8.210 nan 0.000 0.501 168 V N 4.689 124.693 119.914 0.150 0.000 2.540 168 V HA 0.363 4.483 4.120 0.000 0.000 0.302 168 V C 0.228 176.403 176.094 0.134 0.000 1.035 168 V CA -0.752 61.638 62.300 0.150 0.000 0.873 168 V CB 1.879 33.782 31.823 0.134 0.000 0.992 168 V HN 0.824 nan 8.190 nan 0.000 0.428 169 S N 5.489 121.273 115.700 0.139 0.000 2.499 169 S HA 0.406 4.876 4.470 0.000 0.000 0.279 169 S C -1.131 173.538 174.600 0.115 0.000 1.219 169 S CA -1.397 56.869 58.200 0.109 0.000 1.062 169 S CB 1.426 64.685 63.200 0.098 0.000 0.978 169 S HN 0.684 nan 8.310 nan 0.000 0.489 170 P HA 0.049 nan 4.420 nan 0.000 0.229 170 P C -0.305 177.064 177.300 0.114 0.000 1.160 170 P CA 0.822 63.992 63.100 0.115 0.000 0.777 170 P CB -0.154 31.615 31.700 0.115 0.000 0.814 171 D N -2.522 117.944 120.400 0.110 0.000 2.636 171 D HA 0.443 5.083 4.640 0.000 0.000 0.275 171 D C 0.945 177.312 176.300 0.112 0.000 1.130 171 D CA -0.889 53.185 54.000 0.124 0.000 1.031 171 D CB 0.073 40.942 40.800 0.116 0.000 1.451 171 D HN -0.174 nan 8.370 nan 0.000 0.505 172 A N -0.165 122.725 122.820 0.117 0.000 1.898 172 A HA 0.147 4.467 4.320 0.000 0.000 0.216 172 A C 2.032 179.631 177.584 0.024 0.000 1.181 172 A CA 1.901 53.968 52.037 0.051 0.000 0.620 172 A CB -1.578 17.413 19.000 -0.015 0.000 0.819 172 A HN 0.667 nan 8.150 nan 0.000 0.442 173 G N -0.674 108.143 108.800 0.029 0.000 2.470 173 G HA2 0.085 4.045 3.960 0.000 0.000 0.220 173 G HA3 0.085 4.045 3.960 0.000 0.000 0.220 173 G C 1.218 176.101 174.900 -0.027 0.000 1.121 173 G CA 1.031 46.129 45.100 -0.003 0.000 0.766 173 G HN 0.765 nan 8.290 nan 0.000 0.553 174 G N 0.164 108.961 108.800 -0.005 0.000 3.181 174 G HA2 0.356 4.316 3.960 0.000 0.000 0.219 174 G HA3 0.356 4.316 3.960 0.000 0.000 0.219 174 G C 1.574 176.461 174.900 -0.021 0.000 1.182 174 G CA 0.989 46.079 45.100 -0.017 0.000 0.791 174 G HN 0.487 nan 8.290 nan 0.000 0.537 175 A N 1.253 124.057 122.820 -0.026 0.000 1.892 175 A HA -0.092 4.228 4.320 0.000 0.000 0.218 175 A C 2.226 179.728 177.584 -0.136 0.000 1.188 175 A CA 1.935 53.936 52.037 -0.061 0.000 0.631 175 A CB -0.345 18.622 19.000 -0.055 0.000 0.822 175 A HN 0.360 nan 8.150 nan 0.000 0.447 176 K N -1.013 119.317 120.400 -0.116 0.000 2.032 176 K HA -0.183 4.137 4.320 0.000 0.000 0.209 176 K C 2.456 178.985 176.600 -0.119 0.000 1.048 176 K CA 1.546 57.755 56.287 -0.129 0.000 0.927 176 K CB -0.216 32.224 32.500 -0.101 0.000 0.712 176 K HN 0.467 nan 8.250 nan 0.000 0.441 177 R N 0.802 121.250 120.500 -0.087 0.000 2.097 177 R HA -0.182 4.158 4.340 0.000 0.000 0.236 177 R C 2.276 178.539 176.300 -0.061 0.000 1.135 177 R CA 2.336 58.396 56.100 -0.066 0.000 0.934 177 R CB -0.511 29.762 30.300 -0.045 0.000 0.846 177 R HN 0.240 nan 8.270 nan 0.000 0.431 178 V N -0.746 119.139 119.914 -0.049 0.000 2.358 178 V HA -0.180 3.940 4.120 0.000 0.000 0.246 178 V C 2.398 178.454 176.094 -0.063 0.000 1.047 178 V CA 2.272 64.563 62.300 -0.015 0.000 1.035 178 V CB -1.582 30.276 31.823 0.058 0.000 0.658 178 V HN 0.580 nan 8.190 nan 0.000 0.452 179 T N -1.878 112.546 114.554 -0.216 0.000 2.833 179 T HA -0.227 4.123 4.350 0.000 0.000 0.269 179 T C 2.088 176.696 174.700 -0.153 0.000 1.054 179 T CA 1.971 63.874 62.100 -0.327 0.000 1.135 179 T CB -0.765 67.776 68.868 -0.544 0.000 0.869 179 T HN 0.608 nan 8.240 nan 0.000 0.466 180 S N 0.944 116.569 115.700 -0.126 0.000 2.368 180 S HA 0.020 4.490 4.470 0.000 0.000 0.224 180 S C 2.013 176.577 174.600 -0.060 0.000 1.029 180 S CA 0.928 59.071 58.200 -0.095 0.000 0.988 180 S CB -0.585 62.550 63.200 -0.108 0.000 0.838 180 S HN 0.608 nan 8.310 nan 0.000 0.462 181 I N 1.369 121.915 120.570 -0.040 0.000 2.353 181 I HA -0.058 4.112 4.170 0.000 0.000 0.248 181 I C 2.766 178.900 176.117 0.028 0.000 1.119 181 I CA 0.918 62.212 61.300 -0.011 0.000 1.417 181 I CB -0.474 37.527 38.000 0.002 0.000 1.078 181 I HN 0.379 nan 8.210 nan 0.000 0.421 182 A N 0.621 123.471 122.820 0.049 0.000 1.898 182 A HA -0.211 4.109 4.320 0.000 0.000 0.216 182 A C 1.903 179.539 177.584 0.086 0.000 1.181 182 A CA 1.897 53.996 52.037 0.103 0.000 0.620 182 A CB -0.493 18.613 19.000 0.177 0.000 0.819 182 A HN 0.301 nan 8.150 nan 0.000 0.442 183 D N -0.592 119.833 120.400 0.042 0.000 2.144 183 D HA -0.085 4.555 4.640 0.000 0.000 0.200 183 D C 2.158 178.478 176.300 0.032 0.000 0.978 183 D CA 0.917 54.937 54.000 0.033 0.000 0.833 183 D CB -0.308 40.490 40.800 -0.004 0.000 0.961 183 D HN 0.395 nan 8.370 nan 0.000 0.470 184 R N -0.109 120.400 120.500 0.016 0.000 2.092 184 R HA 0.041 4.381 4.340 0.000 0.000 0.231 184 R C 2.175 178.505 176.300 0.049 0.000 1.119 184 R CA 0.624 56.730 56.100 0.010 0.000 0.970 184 R CB -0.119 30.167 30.300 -0.024 0.000 0.864 184 R HN 0.226 nan 8.270 nan 0.000 0.440 185 L N -0.204 121.070 121.223 0.086 0.000 2.446 185 L HA 0.035 4.375 4.340 0.000 0.000 0.219 185 L C 0.569 177.571 176.870 0.220 0.000 1.116 185 L CA 0.198 55.153 54.840 0.193 0.000 0.844 185 L CB -0.286 41.908 42.059 0.225 0.000 0.970 185 L HN 0.416 nan 8.230 nan 0.000 0.457 186 N N 0.513 119.294 118.700 0.134 0.000 2.783 186 N HA -0.155 4.585 4.740 0.000 0.000 0.247 186 N C -0.412 175.157 175.510 0.099 0.000 1.089 186 N CA 0.251 53.363 53.050 0.103 0.000 0.690 186 N CB -0.517 38.023 38.487 0.088 0.000 0.991 186 N HN 0.232 nan 8.380 nan 0.000 0.552 187 V N -3.289 116.697 119.914 0.120 0.000 3.145 187 V HA 0.680 4.800 4.120 0.000 0.000 0.311 187 V C 0.221 176.389 176.094 0.124 0.000 1.238 187 V CA -0.803 61.562 62.300 0.107 0.000 1.066 187 V CB 1.596 33.498 31.823 0.130 0.000 1.144 187 V HN -0.025 nan 8.190 nan 0.000 0.465 188 D N 0.538 120.997 120.400 0.098 0.000 2.411 188 D HA 0.580 5.220 4.640 0.000 0.000 0.251 188 D C -0.505 175.894 176.300 0.164 0.000 1.201 188 D CA 0.307 54.357 54.000 0.084 0.000 0.996 188 D CB 1.310 42.099 40.800 -0.019 0.000 1.101 188 D HN 0.719 nan 8.370 nan 0.000 0.504 189 F N -1.748 118.225 119.950 0.038 0.000 2.613 189 F HA 0.814 5.341 4.527 0.000 0.000 0.314 189 F C -1.328 174.496 175.800 0.039 0.000 1.075 189 F CA -1.138 56.886 58.000 0.040 0.000 0.945 189 F CB 1.357 40.376 39.000 0.031 0.000 1.310 189 F HN 0.385 nan 8.300 nan 0.000 0.467 190 A N 2.139 125.029 122.820 0.116 0.000 2.594 190 A HA 0.874 5.194 4.320 0.000 0.000 0.291 190 A C -2.137 175.562 177.584 0.191 0.000 1.105 190 A CA -0.939 51.100 52.037 0.003 0.000 0.694 190 A CB 1.741 20.736 19.000 -0.009 0.000 1.291 190 A HN 0.929 nan 8.150 nan 0.000 0.410 191 L N 0.868 122.179 121.223 0.147 0.000 2.422 191 L HA 0.602 4.942 4.340 0.000 0.000 0.264 191 L C -1.024 175.923 176.870 0.129 0.000 0.984 191 L CA -0.376 54.562 54.840 0.163 0.000 0.819 191 L CB 2.128 44.298 42.059 0.185 0.000 1.330 191 L HN 0.624 nan 8.230 nan 0.000 0.410 192 I N 1.318 121.968 120.570 0.134 0.000 2.441 192 I HA 0.360 4.530 4.170 0.000 0.000 0.295 192 I C -0.998 175.226 176.117 0.179 0.000 0.994 192 I CA -0.558 60.821 61.300 0.131 0.000 1.144 192 I CB 1.806 39.872 38.000 0.111 0.000 1.314 192 I HN 0.579 nan 8.210 nan 0.000 0.445 193 H N 6.515 125.617 119.070 0.053 0.000 2.744 193 H HA 0.366 4.922 4.556 0.000 0.000 0.339 193 H C -1.079 174.272 175.328 0.037 0.000 1.004 193 H CA -0.759 55.316 56.048 0.045 0.000 1.257 193 H CB 1.299 31.086 29.762 0.042 0.000 1.552 193 H HN 0.284 nan 8.280 nan 0.000 0.522 194 K N 4.029 124.216 120.400 -0.355 0.000 2.201 194 K HA 0.242 4.562 4.320 0.000 0.000 0.278 194 K C -0.521 175.735 176.600 -0.573 0.000 1.027 194 K CA -0.190 55.898 56.287 -0.333 0.000 0.909 194 K CB 0.742 33.158 32.500 -0.139 0.000 1.062 194 K HN 0.887 nan 8.250 nan 0.000 0.465 204 R N 3.043 123.506 120.500 -0.061 0.000 2.563 204 R HA 0.403 4.743 4.340 0.000 0.000 0.262 204 R C -0.968 175.294 176.300 -0.063 0.000 1.128 204 R CA -0.544 55.530 56.100 -0.042 0.000 0.969 204 R CB 1.424 31.707 30.300 -0.028 0.000 1.251 204 R HN 0.174 nan 8.270 nan 0.000 0.442 205 M N 4.154 123.737 119.600 -0.029 0.000 2.277 205 M HA 0.374 4.854 4.480 0.000 0.000 0.350 205 M C -0.232 176.068 176.300 0.000 0.000 1.180 205 M CA -0.970 54.315 55.300 -0.025 0.000 1.103 205 M CB 1.798 34.409 32.600 0.019 0.000 1.577 205 M HN 0.412 nan 8.290 nan 0.000 0.459 206 V N 2.030 121.953 119.914 0.016 0.000 2.540 206 V HA 0.746 4.866 4.120 0.000 0.000 0.302 206 V C -1.230 174.908 176.094 0.074 0.000 1.035 206 V CA -0.947 61.383 62.300 0.050 0.000 0.873 206 V CB 1.682 33.552 31.823 0.078 0.000 0.992 206 V HN 0.785 nan 8.190 nan 0.000 0.428 207 L N 6.342 127.599 121.223 0.057 0.000 2.329 207 L HA 0.916 5.256 4.340 0.000 0.000 0.279 207 L C -0.346 176.548 176.870 0.039 0.000 1.014 207 L CA -0.352 54.521 54.840 0.055 0.000 0.814 207 L CB 1.944 44.029 42.059 0.043 0.000 1.257 207 L HN 0.970 nan 8.230 nan 0.000 0.424 208 V N 2.195 122.130 119.914 0.036 0.000 2.588 208 V HA 1.095 5.215 4.120 0.000 0.000 0.304 208 V C -0.099 175.966 176.094 -0.049 0.000 1.042 208 V CA 0.201 62.503 62.300 0.004 0.000 0.877 208 V CB 0.787 32.624 31.823 0.024 0.000 0.996 208 V HN 1.443 nan 8.190 nan 0.000 0.425 209 G N 2.185 110.926 108.800 -0.098 0.000 2.428 209 G HA2 0.095 4.055 3.960 0.000 0.000 0.681 209 G HA3 0.095 4.055 3.960 0.000 0.000 0.681 209 G C -1.414 173.414 174.900 -0.120 0.000 1.340 209 G CA -0.295 44.690 45.100 -0.191 0.000 0.915 209 G HN 1.183 nan 8.290 nan 0.000 0.645 210 D N 0.095 120.414 120.400 -0.136 0.000 2.316 210 D HA 0.403 5.043 4.640 0.000 0.000 0.245 210 D C 1.413 177.687 176.300 -0.043 0.000 1.171 210 D CA 0.422 54.377 54.000 -0.075 0.000 0.856 210 D CB 1.498 42.255 40.800 -0.072 0.000 1.090 210 D HN 1.109 nan 8.370 nan 0.000 0.476 211 V N 1.679 121.583 119.914 -0.017 0.000 3.451 211 V HA 0.290 4.410 4.120 0.000 0.000 0.288 211 V C 0.792 176.894 176.094 0.013 0.000 1.502 211 V CA -0.464 61.842 62.300 0.010 0.000 1.026 211 V CB -0.299 31.539 31.823 0.025 0.000 0.840 211 V HN 0.335 nan 8.190 nan 0.000 0.437 212 K N 1.644 122.045 120.400 0.003 0.000 2.472 212 K HA -0.021 4.299 4.320 0.000 0.000 0.280 212 K C 0.354 176.958 176.600 0.007 0.000 1.028 212 K CA 1.289 57.578 56.287 0.004 0.000 1.045 212 K CB -0.170 32.328 32.500 -0.003 0.000 0.902 212 K HN 0.521 nan 8.250 nan 0.000 0.478 213 D N 1.282 121.689 120.400 0.011 0.000 2.983 213 D HA -0.209 4.431 4.640 0.000 0.000 0.225 213 D C -0.766 175.546 176.300 0.020 0.000 1.174 213 D CA 1.197 55.205 54.000 0.012 0.000 0.831 213 D CB -0.449 40.354 40.800 0.004 0.000 1.104 213 D HN 0.542 nan 8.370 nan 0.000 0.421 214 R N -0.791 119.727 120.500 0.031 0.000 2.892 214 R HA 0.684 5.024 4.340 0.000 0.000 0.265 214 R C -0.580 175.766 176.300 0.077 0.000 1.025 214 R CA -1.057 55.070 56.100 0.044 0.000 0.982 214 R CB 1.882 32.205 30.300 0.038 0.000 1.185 214 R HN -0.123 nan 8.270 nan 0.000 0.484 215 V N 1.860 121.836 119.914 0.104 0.000 2.488 215 V HA 0.318 4.438 4.120 0.000 0.000 0.277 215 V C 0.095 176.294 176.094 0.176 0.000 1.046 215 V CA -0.274 62.128 62.300 0.170 0.000 0.986 215 V CB 1.158 33.106 31.823 0.208 0.000 0.989 215 V HN 0.844 nan 8.190 nan 0.000 0.475 216 A N 6.937 129.877 122.820 0.201 0.000 2.292 216 A HA 0.816 5.136 4.320 0.000 0.000 0.319 216 A C -0.512 177.226 177.584 0.256 0.000 1.206 216 A CA -0.518 51.630 52.037 0.186 0.000 0.835 216 A CB 0.424 19.511 19.000 0.144 0.000 1.164 216 A HN 0.779 nan 8.150 nan 0.000 0.505 217 I N 3.578 124.277 120.570 0.215 0.000 2.390 217 I HA 0.215 4.385 4.170 0.000 0.000 0.283 217 I C -0.691 175.530 176.117 0.173 0.000 1.016 217 I CA -0.293 61.141 61.300 0.223 0.000 1.151 217 I CB 1.326 39.426 38.000 0.167 0.000 1.293 217 I HN 0.503 nan 8.210 nan 0.000 0.458 218 L N 7.073 128.405 121.223 0.183 0.000 2.361 218 L HA 0.325 4.665 4.340 0.000 0.000 0.278 218 L C -0.385 176.538 176.870 0.089 0.000 1.113 218 L CA -0.236 54.691 54.840 0.144 0.000 0.849 218 L CB 0.883 43.047 42.059 0.174 0.000 1.155 218 L HN 0.339 nan 8.230 nan 0.000 0.452 219 V N 3.001 122.958 119.914 0.072 0.000 2.487 219 V HA 0.537 4.657 4.120 0.000 0.000 0.298 219 V C -0.660 175.449 176.094 0.025 0.000 1.028 219 V CA -0.531 61.788 62.300 0.032 0.000 0.860 219 V CB 2.000 33.840 31.823 0.028 0.000 0.991 219 V HN 0.690 nan 8.190 nan 0.000 0.427 220 D N 1.143 121.544 120.400 0.002 0.000 2.615 220 D HA 0.313 4.953 4.640 0.000 0.000 0.267 220 D C 0.370 176.657 176.300 -0.021 0.000 1.236 220 D CA -0.272 53.732 54.000 0.007 0.000 0.839 220 D CB 2.120 42.941 40.800 0.035 0.000 1.380 220 D HN 0.574 nan 8.370 nan 0.000 0.433 221 D N 0.288 120.690 120.400 0.004 0.000 2.194 221 D HA -0.013 4.627 4.640 0.000 0.000 0.204 221 D C 0.716 177.031 176.300 0.025 0.000 0.964 221 D CA 0.867 54.866 54.000 -0.001 0.000 0.846 221 D CB 0.222 41.067 40.800 0.075 0.000 0.962 221 D HN 0.527 nan 8.370 nan 0.000 0.490 222 M N -1.781 117.856 119.600 0.062 0.000 2.644 222 M HA 0.713 5.193 4.480 0.000 0.000 0.273 222 M C -2.176 174.118 176.300 -0.010 0.000 1.253 222 M CA -1.123 54.197 55.300 0.033 0.000 0.852 222 M CB 2.809 35.465 32.600 0.094 0.000 1.708 222 M HN -0.149 nan 8.290 nan 0.000 0.471 223 A N 0.941 123.707 122.820 -0.090 0.000 2.381 223 A HA 0.668 4.988 4.320 0.000 0.000 0.299 223 A C -1.175 176.360 177.584 -0.081 0.000 1.049 223 A CA -0.341 51.673 52.037 -0.038 0.000 0.715 223 A CB 1.711 20.729 19.000 0.031 0.000 1.222 223 A HN 0.962 nan 8.150 nan 0.000 0.428 224 D N 1.044 121.455 120.400 0.018 0.000 2.931 224 D HA 0.016 4.656 4.640 0.000 0.000 0.241 224 D C 2.055 178.426 176.300 0.119 0.000 1.494 224 D CA 1.913 55.928 54.000 0.025 0.000 1.260 224 D CB 0.099 40.895 40.800 -0.007 0.000 0.953 224 D HN 0.489 nan 8.370 nan 0.000 0.240 225 T N -1.751 112.858 114.554 0.092 0.000 3.035 225 T HA -0.000 4.350 4.350 0.000 0.000 0.268 225 T C 1.534 176.320 174.700 0.143 0.000 1.109 225 T CA 0.992 63.155 62.100 0.106 0.000 1.119 225 T CB -0.813 68.096 68.868 0.069 0.000 0.900 225 T HN 0.418 nan 8.240 nan 0.000 0.503 226 C N 0.496 119.893 119.300 0.162 0.000 4.497 226 C HA -0.159 4.301 4.460 0.000 0.000 0.268 226 C C 2.442 177.554 174.990 0.204 0.000 1.343 226 C CA -0.171 58.965 59.018 0.196 0.000 1.742 226 C CB -2.338 25.534 27.740 0.220 0.000 1.450 226 C HN 0.803 nan 8.230 nan 0.000 0.733 227 G N -0.000 108.900 108.800 0.166 0.000 2.442 227 G HA2 -0.160 3.800 3.960 0.000 0.000 0.219 227 G HA3 -0.160 3.800 3.960 0.000 0.000 0.219 227 G C 1.303 176.354 174.900 0.251 0.000 1.141 227 G CA 1.909 47.131 45.100 0.203 0.000 0.763 227 G HN 0.603 nan 8.290 nan 0.000 0.554 228 T N 1.795 116.441 114.554 0.153 0.000 2.668 228 T HA -0.127 4.223 4.350 0.000 0.000 0.262 228 T C 2.470 177.298 174.700 0.214 0.000 1.045 228 T CA 1.419 63.604 62.100 0.141 0.000 1.152 228 T CB -0.310 68.617 68.868 0.098 0.000 0.864 228 T HN 0.514 nan 8.240 nan 0.000 0.419 229 I N -0.185 120.526 120.570 0.235 0.000 2.361 229 I HA -0.116 4.054 4.170 0.000 0.000 0.251 229 I C 2.414 178.813 176.117 0.470 0.000 1.133 229 I CA 1.106 62.597 61.300 0.318 0.000 1.413 229 I CB -1.069 37.088 38.000 0.262 0.000 1.073 229 I HN 0.216 nan 8.210 nan 0.000 0.424 230 C N 1.314 120.855 119.300 0.401 0.000 2.446 230 C HA -0.128 4.332 4.460 0.000 0.000 0.277 230 C C 2.727 177.707 174.990 -0.017 0.000 1.275 230 C CA 1.217 60.343 59.018 0.179 0.000 1.727 230 C CB -1.541 26.280 27.740 0.136 0.000 2.010 230 C HN 0.590 nan 8.230 nan 0.000 0.486 231 H N 0.515 119.609 119.070 0.040 0.000 2.462 231 H HA 0.076 4.632 4.556 0.000 0.000 0.292 231 H C 2.286 177.623 175.328 0.014 0.000 1.049 231 H CA 1.501 57.555 56.048 0.009 0.000 1.334 231 H CB -0.261 29.512 29.762 0.019 0.000 1.404 231 H HN 0.470 nan 8.280 nan 0.000 0.544 232 A N 0.701 123.623 122.820 0.170 0.000 1.930 232 A HA -0.047 4.273 4.320 0.000 0.000 0.217 232 A C 2.504 180.134 177.584 0.077 0.000 1.175 232 A CA 1.334 53.449 52.037 0.130 0.000 0.627 232 A CB -0.939 18.160 19.000 0.165 0.000 0.815 232 A HN 0.450 nan 8.150 nan 0.000 0.443 233 A N 0.292 123.129 122.820 0.029 0.000 1.877 233 A HA -0.206 4.114 4.320 0.000 0.000 0.216 233 A C 1.794 179.302 177.584 -0.127 0.000 1.186 233 A CA 1.902 53.879 52.037 -0.100 0.000 0.620 233 A CB -0.607 18.079 19.000 -0.525 0.000 0.822 233 A HN 0.473 nan 8.150 nan 0.000 0.443 234 D N -0.353 119.958 120.400 -0.149 0.000 2.092 234 D HA -0.167 4.473 4.640 0.000 0.000 0.193 234 D C 1.910 178.177 176.300 -0.054 0.000 0.994 234 D CA 1.786 55.713 54.000 -0.121 0.000 0.828 234 D CB -0.300 40.419 40.800 -0.136 0.000 0.963 234 D HN 0.390 nan 8.370 nan 0.000 0.450 235 K N 0.936 121.327 120.400 -0.016 0.000 2.044 235 K HA -0.118 4.202 4.320 0.000 0.000 0.210 235 K C 2.250 178.857 176.600 0.011 0.000 1.049 235 K CA 0.927 57.220 56.287 0.011 0.000 0.927 235 K CB -0.598 31.925 32.500 0.039 0.000 0.713 235 K HN 0.117 nan 8.250 nan 0.000 0.443 236 L N 0.040 121.274 121.223 0.018 0.000 2.017 236 L HA -0.189 4.151 4.340 0.000 0.000 0.208 236 L C 2.409 179.285 176.870 0.010 0.000 1.073 236 L CA 1.254 56.110 54.840 0.027 0.000 0.745 236 L CB -0.457 41.634 42.059 0.053 0.000 0.894 236 L HN 0.198 nan 8.230 nan 0.000 0.432 237 L N -0.978 120.237 121.223 -0.013 0.000 2.046 237 L HA -0.198 4.142 4.340 0.000 0.000 0.208 237 L C 2.666 179.526 176.870 -0.017 0.000 1.077 237 L CA 1.170 55.997 54.840 -0.021 0.000 0.747 237 L CB -0.508 41.521 42.059 -0.050 0.000 0.896 237 L HN 0.208 nan 8.230 nan 0.000 0.432 238 S N -0.122 115.567 115.700 -0.019 0.000 2.440 238 S HA -0.120 4.350 4.470 0.000 0.000 0.238 238 S C 1.788 176.384 174.600 -0.005 0.000 1.010 238 S CA 1.090 59.282 58.200 -0.014 0.000 0.972 238 S CB -0.175 63.017 63.200 -0.013 0.000 0.774 238 S HN 0.496 nan 8.310 nan 0.000 0.501 239 A N 0.052 122.873 122.820 0.000 0.000 2.275 239 A HA 0.548 4.868 4.320 0.000 0.000 0.212 239 A C 1.453 179.039 177.584 0.003 0.000 1.201 239 A CA 0.558 52.598 52.037 0.004 0.000 0.843 239 A CB -0.392 18.613 19.000 0.009 0.000 0.873 239 A HN 0.790 nan 8.150 nan 0.000 0.492 240 G N -1.867 106.935 108.800 0.002 0.000 2.138 240 G HA2 0.166 4.126 3.960 0.000 0.000 0.193 240 G HA3 0.166 4.126 3.960 0.000 0.000 0.193 240 G C 0.307 175.214 174.900 0.012 0.000 0.998 240 G CA 0.065 45.167 45.100 0.004 0.000 0.668 240 G HN 1.482 nan 8.290 nan 0.000 0.516 241 A N 0.068 122.898 122.820 0.017 0.000 2.401 241 A HA 0.703 5.023 4.320 0.000 0.000 0.259 241 A C 1.581 179.183 177.584 0.031 0.000 1.103 241 A CA 1.251 53.309 52.037 0.034 0.000 0.789 241 A CB 0.377 19.406 19.000 0.048 0.000 1.035 241 A HN 0.673 nan 8.150 nan 0.000 0.491 242 T N 1.945 116.525 114.554 0.044 0.000 2.708 242 T HA -0.042 4.308 4.350 0.000 0.000 0.266 242 T C 0.853 175.576 174.700 0.039 0.000 1.037 242 T CA 1.900 64.024 62.100 0.041 0.000 1.146 242 T CB -0.249 68.653 68.868 0.056 0.000 0.865 242 T HN 0.888 nan 8.240 nan 0.000 0.435 243 R N -0.920 119.617 120.500 0.062 0.000 2.712 243 R HA 0.651 4.991 4.340 0.000 0.000 0.272 243 R C -2.350 173.994 176.300 0.073 0.000 1.032 243 R CA -0.834 55.284 56.100 0.031 0.000 0.874 243 R CB 1.232 31.538 30.300 0.011 0.000 1.256 243 R HN -0.007 nan 8.270 nan 0.000 0.468 244 V N 1.267 121.187 119.914 0.011 0.000 2.656 244 V HA 0.539 4.659 4.120 0.000 0.000 0.307 244 V C -1.391 174.762 176.094 0.098 0.000 1.051 244 V CA -0.696 61.678 62.300 0.125 0.000 0.893 244 V CB 1.690 33.586 31.823 0.121 0.000 0.999 244 V HN 0.627 nan 8.190 nan 0.000 0.426 245 Y N 1.535 121.980 120.300 0.241 0.000 2.562 245 Y HA 0.833 5.383 4.550 0.000 0.000 0.343 245 Y C 0.264 176.233 175.900 0.114 0.000 1.025 245 Y CA -0.787 57.427 58.100 0.191 0.000 1.082 245 Y CB 2.319 40.884 38.460 0.175 0.000 1.264 245 Y HN 0.729 nan 8.280 nan 0.000 0.478 246 A N 2.879 125.749 122.820 0.083 0.000 2.359 246 A HA 0.804 5.124 4.320 0.000 0.000 0.303 246 A C -1.436 176.081 177.584 -0.111 0.000 1.066 246 A CA -0.541 51.452 52.037 -0.074 0.000 0.730 246 A CB 0.480 19.233 19.000 -0.411 0.000 1.211 246 A HN 0.686 nan 8.150 nan 0.000 0.439 247 I N 4.139 124.659 120.570 -0.082 0.000 2.411 247 I HA 0.346 4.516 4.170 0.000 0.000 0.284 247 I C -1.144 174.904 176.117 -0.116 0.000 1.012 247 I CA -0.595 60.615 61.300 -0.151 0.000 1.119 247 I CB 1.434 39.336 38.000 -0.163 0.000 1.261 247 I HN 0.347 nan 8.210 nan 0.000 0.448 248 L N 4.820 125.964 121.223 -0.132 0.000 2.346 248 L HA 0.373 4.713 4.340 0.000 0.000 0.274 248 L C 1.260 178.018 176.870 -0.187 0.000 1.007 248 L CA -0.293 54.470 54.840 -0.128 0.000 0.818 248 L CB 1.419 43.410 42.059 -0.113 0.000 1.284 248 L HN 0.604 nan 8.230 nan 0.000 0.424 249 T N -0.060 114.346 114.554 -0.246 0.000 2.851 249 T HA -0.025 4.325 4.350 0.000 0.000 0.262 249 T C 0.565 175.021 174.700 -0.406 0.000 1.043 249 T CA 0.900 62.780 62.100 -0.367 0.000 1.140 249 T CB -0.053 68.512 68.868 -0.505 0.000 0.872 249 T HN 0.469 nan 8.240 nan 0.000 0.446 250 H N 0.756 119.747 119.070 -0.131 0.000 2.597 250 H HA 0.524 5.080 4.556 0.000 0.000 0.303 250 H C 0.274 175.409 175.328 -0.323 0.000 1.057 250 H CA -0.625 55.318 56.048 -0.175 0.000 1.261 250 H CB 0.914 30.602 29.762 -0.123 0.000 1.397 250 H HN 0.387 nan 8.280 nan 0.000 0.461 251 G N 4.309 112.906 108.800 -0.339 0.000 2.857 251 G HA2 0.187 4.147 3.960 0.000 0.000 0.326 251 G HA3 0.187 4.147 3.960 0.000 0.000 0.326 251 G C 1.016 175.433 174.900 -0.804 0.000 0.950 251 G CA -0.365 44.168 45.100 -0.945 0.000 1.400 251 G HN 0.491 nan 8.290 nan 0.000 0.473 252 I N 1.815 122.042 120.570 -0.573 0.000 2.163 252 I HA 0.017 4.187 4.170 0.000 0.000 0.240 252 I C 1.532 177.575 176.117 -0.124 0.000 1.081 252 I CA 0.758 61.897 61.300 -0.268 0.000 1.353 252 I CB -1.226 36.676 38.000 -0.163 0.000 1.054 252 I HN 0.575 nan 8.210 nan 0.000 0.407 253 F N 1.986 121.932 119.950 -0.007 0.000 2.866 253 F HA -0.227 4.300 4.527 -0.000 0.000 0.254 253 F C 0.927 176.727 175.800 0.001 0.000 1.009 253 F CA -0.152 57.848 58.000 -0.001 0.000 0.907 253 F CB -1.509 37.492 39.000 0.002 0.000 0.859 253 F HN 0.247 nan 8.300 nan 0.000 0.842 254 S N -0.059 115.731 115.700 0.150 0.000 2.758 254 S HA 0.897 5.367 4.470 0.000 0.000 0.292 254 S C 0.930 175.573 174.600 0.072 0.000 1.131 254 S CA -0.200 58.050 58.200 0.083 0.000 0.997 254 S CB 1.894 65.112 63.200 0.031 0.000 1.111 254 S HN 1.505 nan 8.310 nan 0.000 0.552 255 G N 1.510 110.337 108.800 0.044 0.000 2.611 255 G HA2 -0.243 3.717 3.960 0.000 0.000 0.301 255 G HA3 -0.243 3.717 3.960 0.000 0.000 0.301 255 G C -1.606 173.315 174.900 0.035 0.000 1.233 255 G CA 0.110 45.230 45.100 0.033 0.000 0.993 255 G HN 0.903 nan 8.290 nan 0.000 0.553 256 P HA 0.389 nan 4.420 nan 0.000 0.253 256 P C 1.356 178.681 177.300 0.041 0.000 1.459 256 P CA 1.276 64.395 63.100 0.031 0.000 0.908 256 P CB 0.029 31.748 31.700 0.031 0.000 1.470 257 A N 1.459 124.316 122.820 0.062 0.000 1.851 257 A HA -0.181 4.139 4.320 0.000 0.000 0.216 257 A C 2.072 179.643 177.584 -0.021 0.000 1.195 257 A CA 1.453 53.533 52.037 0.071 0.000 0.622 257 A CB -1.206 17.900 19.000 0.177 0.000 0.831 257 A HN 0.091 nan 8.150 nan 0.000 0.444 258 I N 0.410 120.949 120.570 -0.051 0.000 2.335 258 I HA -0.177 3.993 4.170 0.000 0.000 0.251 258 I C 2.534 178.624 176.117 -0.046 0.000 1.129 258 I CA 1.747 62.991 61.300 -0.093 0.000 1.402 258 I CB -1.603 36.369 38.000 -0.047 0.000 1.069 258 I HN 0.237 nan 8.210 nan 0.000 0.424 259 S N 0.402 116.090 115.700 -0.020 0.000 2.371 259 S HA -0.111 4.359 4.470 0.000 0.000 0.224 259 S C 2.098 176.699 174.600 0.001 0.000 1.029 259 S CA 0.974 59.168 58.200 -0.010 0.000 0.978 259 S CB -0.120 63.076 63.200 -0.007 0.000 0.833 259 S HN 0.348 nan 8.310 nan 0.000 0.466 260 R N 0.697 121.208 120.500 0.018 0.000 2.148 260 R HA 0.156 4.496 4.340 0.000 0.000 0.227 260 R C 1.989 178.327 176.300 0.063 0.000 1.103 260 R CA 0.858 56.982 56.100 0.039 0.000 0.983 260 R CB -0.281 30.065 30.300 0.076 0.000 0.874 260 R HN 0.409 nan 8.270 nan 0.000 0.451 261 I N 0.505 121.104 120.570 0.049 0.000 2.333 261 I HA -0.218 3.952 4.170 0.000 0.000 0.246 261 I C 1.409 177.568 176.117 0.071 0.000 1.106 261 I CA 0.861 62.216 61.300 0.093 0.000 1.411 261 I CB -0.256 37.697 38.000 -0.079 0.000 1.082 261 I HN 0.173 nan 8.210 nan 0.000 0.420 262 N N 1.283 119.990 118.700 0.012 0.000 2.289 262 N HA -0.159 4.581 4.740 0.000 0.000 0.184 262 N C 1.284 176.795 175.510 0.002 0.000 1.016 262 N CA 1.363 54.417 53.050 0.007 0.000 0.872 262 N CB -0.489 37.997 38.487 -0.001 0.000 0.973 262 N HN 0.547 nan 8.380 nan 0.000 0.433 263 N N 0.067 118.763 118.700 -0.006 0.000 2.409 263 N HA 0.129 4.869 4.740 0.000 0.000 0.174 263 N C 0.658 176.127 175.510 -0.068 0.000 1.037 263 N CA -0.133 52.898 53.050 -0.032 0.000 0.898 263 N CB 0.292 38.759 38.487 -0.034 0.000 1.010 263 N HN 0.090 nan 8.380 nan 0.000 0.445 264 A N 0.914 123.690 122.820 -0.073 0.000 2.387 264 A HA 0.052 4.372 4.320 0.000 0.000 0.251 264 A C 1.063 178.489 177.584 -0.264 0.000 1.113 264 A CA -0.127 51.777 52.037 -0.222 0.000 0.794 264 A CB 0.014 18.834 19.000 -0.300 0.000 1.069 264 A HN 0.567 nan 8.150 nan 0.000 0.506 265 C N -1.587 117.449 119.300 -0.440 0.000 2.353 265 C HA 0.598 5.058 4.460 0.000 0.000 0.338 265 C C 0.071 174.868 174.990 -0.321 0.000 1.343 265 C CA -1.082 57.748 59.018 -0.314 0.000 1.760 265 C CB -2.772 24.811 27.740 -0.261 0.000 2.111 265 C HN 0.406 nan 8.230 nan 0.000 0.576 266 F N 1.319 121.223 119.950 -0.076 0.000 2.399 266 F HA 0.297 4.824 4.527 -0.000 0.000 0.342 266 F C 1.781 177.486 175.800 -0.159 0.000 1.106 266 F CA -0.171 57.765 58.000 -0.106 0.000 1.196 266 F CB 0.807 39.764 39.000 -0.072 0.000 1.163 266 F HN 0.198 nan 8.300 nan 0.000 0.547 267 E N 2.079 122.220 120.200 -0.100 0.000 2.107 267 E HA 0.182 4.532 4.350 0.000 0.000 0.191 267 E C -0.221 176.314 176.600 -0.108 0.000 0.982 267 E CA 0.932 57.185 56.400 -0.245 0.000 0.809 267 E CB 0.301 29.567 29.700 -0.722 0.000 0.756 267 E HN 0.661 nan 8.360 nan 0.000 0.459 268 A N -1.123 121.655 122.820 -0.071 0.000 2.597 268 A HA 0.530 4.851 4.320 0.000 0.000 0.292 268 A C -1.734 175.846 177.584 -0.007 0.000 1.057 268 A CA -0.647 51.425 52.037 0.059 0.000 0.674 268 A CB 1.563 20.703 19.000 0.233 0.000 1.278 268 A HN -0.029 nan 8.150 nan 0.000 0.416 269 V N 1.536 121.395 119.914 -0.092 0.000 2.409 269 V HA 0.511 4.631 4.120 0.000 0.000 0.290 269 V C -0.483 175.523 176.094 -0.147 0.000 1.017 269 V CA -0.509 61.663 62.300 -0.212 0.000 0.841 269 V CB 1.330 32.965 31.823 -0.313 0.000 1.003 269 V HN 0.779 nan 8.190 nan 0.000 0.426 270 V N 6.028 125.804 119.914 -0.231 0.000 2.472 270 V HA 0.788 4.908 4.120 0.000 0.000 0.290 270 V C -0.034 175.921 176.094 -0.231 0.000 1.037 270 V CA -0.501 61.594 62.300 -0.341 0.000 0.908 270 V CB 1.737 33.065 31.823 -0.826 0.000 0.985 270 V HN 0.757 nan 8.190 nan 0.000 0.454 271 V N 0.966 120.781 119.914 -0.164 0.000 3.159 271 V HA 0.864 4.984 4.120 0.000 0.000 0.308 271 V C -0.040 175.981 176.094 -0.121 0.000 1.190 271 V CA -0.325 61.898 62.300 -0.129 0.000 1.037 271 V CB 1.899 33.687 31.823 -0.059 0.000 1.060 271 V HN 0.917 nan 8.190 nan 0.000 0.437 272 T N -0.106 114.376 114.554 -0.120 0.000 2.810 272 T HA 0.371 4.721 4.350 0.000 0.000 0.277 272 T C 0.482 175.161 174.700 -0.036 0.000 0.973 272 T CA 0.130 62.183 62.100 -0.078 0.000 0.949 272 T CB 0.718 69.535 68.868 -0.086 0.000 1.075 272 T HN 1.203 nan 8.240 nan 0.000 0.537 273 N N -0.615 118.080 118.700 -0.009 0.000 2.376 273 N HA 0.062 4.802 4.740 0.000 0.000 0.249 273 N C 1.193 176.714 175.510 0.019 0.000 1.140 273 N CA 0.039 53.095 53.050 0.010 0.000 0.870 273 N CB -0.628 37.871 38.487 0.021 0.000 1.124 273 N HN 0.808 nan 8.380 nan 0.000 0.505 274 T N -2.280 112.293 114.554 0.032 0.000 2.929 274 T HA 0.054 4.404 4.350 0.000 0.000 0.271 274 T C 0.780 175.497 174.700 0.028 0.000 1.085 274 T CA 0.693 62.835 62.100 0.069 0.000 1.125 274 T CB -0.008 68.984 68.868 0.206 0.000 0.874 274 T HN 0.274 nan 8.240 nan 0.000 0.494 275 I N 2.523 123.095 120.570 0.003 0.000 2.545 275 I HA 0.360 4.530 4.170 0.000 0.000 0.292 275 I C -2.471 173.633 176.117 -0.022 0.000 1.040 275 I CA -3.196 58.080 61.300 -0.040 0.000 1.068 275 I CB 2.581 40.539 38.000 -0.071 0.000 1.251 275 I HN -0.131 nan 8.210 nan 0.000 0.424 276 P HA -0.044 nan 4.420 nan 0.000 0.262 276 P C -0.590 176.738 177.300 0.046 0.000 1.182 276 P CA 0.193 63.304 63.100 0.018 0.000 0.761 276 P CB 1.215 32.926 31.700 0.019 0.000 0.795 277 Q N 1.563 121.403 119.800 0.066 0.000 2.214 277 Q HA 0.031 4.371 4.340 0.000 0.000 0.229 277 Q C 1.509 177.557 176.000 0.080 0.000 0.835 277 Q CA 0.458 56.318 55.803 0.095 0.000 0.953 277 Q CB 0.018 28.815 28.738 0.098 0.000 1.131 277 Q HN 0.312 nan 8.270 nan 0.000 0.501 278 E N 0.773 121.011 120.200 0.065 0.000 2.048 278 E HA -0.220 4.130 4.350 0.000 0.000 0.202 278 E C 0.982 177.599 176.600 0.028 0.000 1.021 278 E CA 2.099 58.525 56.400 0.043 0.000 0.825 278 E CB -0.141 29.585 29.700 0.044 0.000 0.756 278 E HN 0.438 nan 8.360 nan 0.000 0.454 279 D N 0.058 120.489 120.400 0.052 0.000 2.117 279 D HA -0.130 4.510 4.640 0.000 0.000 0.197 279 D C 1.661 177.995 176.300 0.056 0.000 0.987 279 D CA 1.083 55.111 54.000 0.047 0.000 0.829 279 D CB 0.015 40.873 40.800 0.098 0.000 0.961 279 D HN -0.008 nan 8.370 nan 0.000 0.460 280 K N 0.256 120.711 120.400 0.092 0.000 2.097 280 K HA -0.025 4.295 4.320 0.000 0.000 0.206 280 K C 2.071 178.689 176.600 0.029 0.000 1.049 280 K CA 0.778 57.124 56.287 0.099 0.000 0.933 280 K CB -0.321 32.262 32.500 0.139 0.000 0.717 280 K HN 0.336 nan 8.250 nan 0.000 0.442 281 M N 0.725 120.330 119.600 0.009 0.000 2.213 281 M HA -0.135 4.345 4.480 0.000 0.000 0.263 281 M C 1.930 178.190 176.300 -0.066 0.000 1.062 281 M CA 1.489 56.778 55.300 -0.019 0.000 1.105 281 M CB -0.301 32.299 32.600 -0.000 0.000 1.385 281 M HN 0.032 nan 8.290 nan 0.000 0.417 282 K N -0.561 119.754 120.400 -0.142 0.000 2.211 282 K HA -0.143 4.177 4.320 0.000 0.000 0.204 282 K C 1.303 177.688 176.600 -0.359 0.000 1.047 282 K CA 0.873 56.992 56.287 -0.281 0.000 0.935 282 K CB -0.118 32.127 32.500 -0.424 0.000 0.728 282 K HN 0.481 nan 8.250 nan 0.000 0.452 283 H N -2.149 116.917 119.070 -0.006 0.000 2.652 283 H HA 0.177 4.733 4.556 0.000 0.000 0.274 283 H C -0.324 174.985 175.328 -0.032 0.000 1.021 283 H CA -0.102 55.938 56.048 -0.015 0.000 1.187 283 H CB 0.380 30.135 29.762 -0.012 0.000 1.505 283 H HN 0.029 nan 8.280 nan 0.000 0.530 284 C N 2.237 121.554 119.300 0.028 0.000 2.620 284 C HA 0.246 4.706 4.460 0.000 0.000 0.356 284 C C 1.483 176.458 174.990 -0.026 0.000 1.082 284 C CA -0.312 58.695 59.018 -0.018 0.000 1.293 284 C CB -0.076 27.612 27.740 -0.088 0.000 1.836 284 C HN 0.487 nan 8.230 nan 0.000 0.453 285 S N 3.013 118.707 115.700 -0.010 0.000 2.528 285 S HA 0.019 4.489 4.470 0.000 0.000 0.219 285 S C 1.320 175.925 174.600 0.009 0.000 0.985 285 S CA 0.248 58.448 58.200 0.001 0.000 0.914 285 S CB -0.135 63.071 63.200 0.010 0.000 0.776 285 S HN 0.848 nan 8.310 nan 0.000 0.526 286 K N 0.739 121.137 120.400 -0.003 0.000 2.366 286 K HA 0.234 4.554 4.320 0.000 0.000 0.198 286 K C 0.120 176.714 176.600 -0.010 0.000 1.044 286 K CA 0.339 56.631 56.287 0.008 0.000 0.973 286 K CB -0.144 32.365 32.500 0.015 0.000 0.767 286 K HN 0.458 nan 8.250 nan 0.000 0.475 287 I N 2.061 122.608 120.570 -0.039 0.000 2.441 287 I HA 0.005 4.175 4.170 0.000 0.000 0.287 287 I C -0.044 176.079 176.117 0.010 0.000 1.049 287 I CA 0.108 61.384 61.300 -0.040 0.000 1.381 287 I CB 0.871 38.829 38.000 -0.070 0.000 1.409 287 I HN 0.073 nan 8.210 nan 0.000 0.523 288 Q N 4.887 124.690 119.800 0.006 0.000 2.372 288 Q HA 0.620 4.960 4.340 0.000 0.000 0.273 288 Q C -1.407 174.581 176.000 -0.021 0.000 1.078 288 Q CA -0.831 54.992 55.803 0.032 0.000 0.806 288 Q CB 3.424 32.223 28.738 0.101 0.000 1.332 288 Q HN 0.383 nan 8.270 nan 0.000 0.435 289 V N 2.883 122.805 119.914 0.013 0.000 2.555 289 V HA 0.489 4.609 4.120 0.000 0.000 0.302 289 V C -0.377 175.717 176.094 0.000 0.000 1.038 289 V CA -0.657 61.638 62.300 -0.007 0.000 0.887 289 V CB 1.752 33.589 31.823 0.024 0.000 0.991 289 V HN 0.658 nan 8.190 nan 0.000 0.434 290 I N 3.184 123.730 120.570 -0.041 0.000 2.321 290 I HA 0.275 4.445 4.170 0.000 0.000 0.291 290 I C -0.218 175.906 176.117 0.011 0.000 0.998 290 I CA -0.342 60.958 61.300 -0.000 0.000 1.227 290 I CB 1.454 39.428 38.000 -0.044 0.000 1.368 290 I HN 0.624 nan 8.210 nan 0.000 0.466 291 D N 6.925 127.346 120.400 0.035 0.000 2.339 291 D HA 0.165 4.805 4.640 0.000 0.000 0.256 291 D C 0.431 176.748 176.300 0.029 0.000 1.214 291 D CA -0.210 53.808 54.000 0.031 0.000 0.877 291 D CB 0.915 41.737 40.800 0.037 0.000 1.111 291 D HN 0.426 nan 8.370 nan 0.000 0.478 292 I N 1.004 121.588 120.570 0.023 0.000 3.941 292 I HA 0.177 4.347 4.170 0.000 0.000 0.335 292 I C 1.573 177.708 176.117 0.031 0.000 1.402 292 I CA -0.275 61.041 61.300 0.026 0.000 1.112 292 I CB -0.486 37.525 38.000 0.018 0.000 1.043 292 I HN 0.257 nan 8.210 nan 0.000 0.395 293 S N 2.203 117.920 115.700 0.028 0.000 2.383 293 S HA -0.268 4.202 4.470 0.000 0.000 0.229 293 S C 1.822 176.435 174.600 0.022 0.000 1.030 293 S CA 1.765 59.979 58.200 0.024 0.000 1.002 293 S CB -0.814 62.399 63.200 0.021 0.000 0.829 293 S HN 0.594 nan 8.310 nan 0.000 0.467 294 M N 1.437 121.053 119.600 0.027 0.000 2.213 294 M HA 0.202 4.682 4.480 0.000 0.000 0.263 294 M C 2.024 178.346 176.300 0.036 0.000 1.062 294 M CA 1.351 56.667 55.300 0.028 0.000 1.105 294 M CB -1.049 31.573 32.600 0.036 0.000 1.385 294 M HN 0.198 nan 8.290 nan 0.000 0.417 295 I N 0.119 120.716 120.570 0.045 0.000 2.286 295 I HA -0.202 3.968 4.170 0.000 0.000 0.245 295 I C 2.377 178.524 176.117 0.049 0.000 1.104 295 I CA 1.195 62.529 61.300 0.057 0.000 1.397 295 I CB -0.445 37.595 38.000 0.067 0.000 1.072 295 I HN 0.280 nan 8.210 nan 0.000 0.417 296 L N 0.532 121.779 121.223 0.040 0.000 2.056 296 L HA -0.171 4.169 4.340 0.000 0.000 0.207 296 L C 2.909 179.784 176.870 0.009 0.000 1.078 296 L CA 1.283 56.144 54.840 0.034 0.000 0.749 296 L CB -0.746 41.334 42.059 0.035 0.000 0.901 296 L HN 0.230 nan 8.230 nan 0.000 0.433 297 A N 0.173 122.991 122.820 -0.003 0.000 1.883 297 A HA -0.295 4.025 4.320 0.000 0.000 0.217 297 A C 2.185 179.746 177.584 -0.039 0.000 1.186 297 A CA 2.174 54.190 52.037 -0.035 0.000 0.624 297 A CB -0.565 18.420 19.000 -0.026 0.000 0.822 297 A HN 0.422 nan 8.150 nan 0.000 0.444 298 E N -0.004 120.192 120.200 -0.006 0.000 2.051 298 E HA -0.064 4.286 4.350 0.000 0.000 0.192 298 E C 2.032 178.635 176.600 0.005 0.000 0.991 298 E CA 1.601 58.002 56.400 0.002 0.000 0.799 298 E CB -0.448 29.273 29.700 0.035 0.000 0.748 298 E HN 0.481 nan 8.360 nan 0.000 0.449 299 A N 0.440 123.275 122.820 0.025 0.000 1.940 299 A HA -0.165 4.155 4.320 0.000 0.000 0.219 299 A C 2.312 179.926 177.584 0.050 0.000 1.176 299 A CA 1.577 53.643 52.037 0.049 0.000 0.631 299 A CB -0.711 18.336 19.000 0.077 0.000 0.814 299 A HN 0.378 nan 8.150 nan 0.000 0.446 300 I N -1.135 119.424 120.570 -0.019 0.000 2.202 300 I HA -0.234 3.936 4.170 0.000 0.000 0.242 300 I C 2.713 178.725 176.117 -0.174 0.000 1.091 300 I CA 1.667 62.867 61.300 -0.165 0.000 1.368 300 I CB -0.277 37.494 38.000 -0.380 0.000 1.058 300 I HN 0.384 nan 8.210 nan 0.000 0.410 301 R N 0.831 121.261 120.500 -0.116 0.000 2.096 301 R HA -0.148 4.192 4.340 0.000 0.000 0.235 301 R C 2.452 178.765 176.300 0.023 0.000 1.127 301 R CA 1.152 57.219 56.100 -0.055 0.000 0.968 301 R CB 0.006 30.273 30.300 -0.055 0.000 0.861 301 R HN 0.186 nan 8.270 nan 0.000 0.440 302 R N -0.119 120.389 120.500 0.012 0.000 2.066 302 R HA -0.034 4.306 4.340 0.000 0.000 0.232 302 R C 2.227 178.554 176.300 0.046 0.000 1.131 302 R CA 1.846 57.954 56.100 0.012 0.000 0.955 302 R CB -1.206 29.092 30.300 -0.003 0.000 0.851 302 R HN 0.264 nan 8.270 nan 0.000 0.432 303 T N 0.605 115.219 114.554 0.099 0.000 2.684 303 T HA -0.201 4.149 4.350 0.000 0.000 0.267 303 T C 1.752 176.549 174.700 0.162 0.000 1.036 303 T CA 2.043 64.230 62.100 0.145 0.000 1.148 303 T CB -0.442 68.619 68.868 0.322 0.000 0.863 303 T HN 0.438 nan 8.240 nan 0.000 0.436 304 H N 1.841 120.981 119.070 0.117 0.000 2.321 304 H HA 0.025 4.581 4.556 0.000 0.000 0.300 304 H C 1.784 177.139 175.328 0.046 0.000 1.087 304 H CA 1.483 57.601 56.048 0.118 0.000 1.319 304 H CB -0.161 29.638 29.762 0.062 0.000 1.379 304 H HN 0.151 nan 8.280 nan 0.000 0.501 305 N N -0.119 118.580 118.700 -0.002 0.000 2.398 305 N HA 0.062 4.802 4.740 0.000 0.000 0.188 305 N C 0.801 176.268 175.510 -0.072 0.000 1.122 305 N CA 0.882 53.889 53.050 -0.071 0.000 0.866 305 N CB 0.335 38.817 38.487 -0.008 0.000 0.970 305 N HN 0.601 nan 8.380 nan 0.000 0.462 306 G N 0.991 109.757 108.800 -0.057 0.000 2.198 306 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 306 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 306 G C -0.168 174.704 174.900 -0.048 0.000 1.025 306 G CA 0.252 45.319 45.100 -0.055 0.000 0.769 306 G HN 0.422 nan 8.290 nan 0.000 0.507 307 E N -0.161 120.014 120.200 -0.043 0.000 2.250 307 E HA 0.537 4.887 4.350 0.000 0.000 0.265 307 E C 0.434 177.002 176.600 -0.054 0.000 1.033 307 E CA -0.359 56.008 56.400 -0.056 0.000 0.888 307 E CB 1.112 30.770 29.700 -0.070 0.000 1.151 307 E HN 0.152 nan 8.360 nan 0.000 0.412 308 S N 0.508 116.166 115.700 -0.069 0.000 2.546 308 S HA -0.004 4.466 4.470 0.000 0.000 0.290 308 S C 0.629 175.187 174.600 -0.070 0.000 1.262 308 S CA -0.403 57.758 58.200 -0.065 0.000 1.083 308 S CB 0.160 63.324 63.200 -0.061 0.000 0.859 308 S HN 0.384 nan 8.310 nan 0.000 0.495 309 V N 5.206 125.063 119.914 -0.097 0.000 3.471 309 V HA 0.013 4.133 4.120 0.000 0.000 0.258 309 V C 2.163 178.002 176.094 -0.425 0.000 1.192 309 V CA 0.879 63.090 62.300 -0.148 0.000 1.116 309 V CB -0.219 31.555 31.823 -0.082 0.000 0.792 309 V HN 0.847 nan 8.190 nan 0.000 0.459 310 S N -0.022 115.404 115.700 -0.455 0.000 2.419 310 S HA -0.218 4.252 4.470 0.000 0.000 0.233 310 S C 1.792 176.126 174.600 -0.444 0.000 1.016 310 S CA 1.405 59.154 58.200 -0.752 0.000 0.974 310 S CB -0.474 62.594 63.200 -0.221 0.000 0.786 310 S HN 0.733 nan 8.310 nan 0.000 0.492 311 Y N 2.160 122.276 120.300 -0.306 0.000 2.298 311 Y HA -0.093 4.457 4.550 0.000 0.000 0.287 311 Y C 1.505 177.339 175.900 -0.111 0.000 1.164 311 Y CA 1.156 59.154 58.100 -0.170 0.000 1.229 311 Y CB -0.338 38.017 38.460 -0.175 0.000 0.977 311 Y HN 0.200 nan 8.280 nan 0.000 0.538 312 L N -1.183 119.928 121.223 -0.187 0.000 2.554 312 L HA -0.061 4.279 4.340 0.000 0.000 0.226 312 L C 1.278 178.218 176.870 0.118 0.000 1.137 312 L CA -0.133 54.657 54.840 -0.083 0.000 0.863 312 L CB -0.415 41.651 42.059 0.012 0.000 0.985 312 L HN 0.126 nan 8.230 nan 0.000 0.451 313 F N -0.237 119.740 119.950 0.046 0.000 2.558 313 F HA -0.044 4.483 4.527 0.000 0.000 0.298 313 F C 2.032 177.794 175.800 -0.063 0.000 1.119 313 F CA 0.396 58.429 58.000 0.056 0.000 1.451 313 F CB -0.541 38.478 39.000 0.032 0.000 1.091 313 F HN 0.149 nan 8.300 nan 0.000 0.563 314 S N -2.398 113.351 115.700 0.082 0.000 3.053 314 S HA 0.186 4.656 4.470 0.000 0.000 0.255 314 S C -0.290 174.265 174.600 -0.074 0.000 0.976 314 S CA -0.300 57.891 58.200 -0.015 0.000 1.159 314 S CB -0.350 62.837 63.200 -0.021 0.000 1.110 314 S HN 0.297 nan 8.310 nan 0.000 0.633 315 H N 0.543 119.473 119.070 -0.233 0.000 2.947 315 H HA 0.488 5.044 4.556 0.000 0.000 0.354 315 H C -1.749 173.446 175.328 -0.222 0.000 1.085 315 H CA -0.322 55.523 56.048 -0.340 0.000 1.253 315 H CB 2.194 31.456 29.762 -0.832 0.000 1.757 315 H HN 0.112 nan 8.280 nan 0.000 0.523 316 V N 8.263 128.202 119.914 0.042 0.000 2.353 316 V HA 0.164 4.284 4.120 0.000 0.000 0.264 316 V C -1.406 174.832 176.094 0.240 0.000 1.049 316 V CA -1.019 61.340 62.300 0.099 0.000 0.896 316 V CB 0.525 32.352 31.823 0.006 0.000 1.025 316 V HN 0.644 nan 8.190 nan 0.000 0.475 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.209 63.100 0.182 0.000 0.800 317 P CB 0.000 31.776 31.700 0.126 0.000 0.726