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 3kn0_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYXXXKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYNI 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 58 G C 0.000 174.918 174.900 0.030 0.000 0.946 58 G CA 0.000 45.137 45.100 0.061 0.000 0.502 59 S N 0.933 116.642 115.700 0.015 0.000 2.556 59 S HA 0.269 4.744 4.470 0.009 0.000 0.216 59 S C 0.088 174.372 174.600 -0.526 0.000 0.970 59 S CA 0.027 58.082 58.200 -0.242 0.000 0.912 59 S CB -0.100 62.898 63.200 -0.337 0.000 0.790 59 S HN 0.477 nan 8.310 nan 0.000 0.504 60 F N 0.250 120.222 119.950 0.036 0.000 2.679 60 F HA 0.331 4.863 4.527 0.009 0.000 0.354 60 F C 1.067 176.889 175.800 0.037 0.000 1.423 60 F CA -0.485 57.541 58.000 0.044 0.000 1.141 60 F CB 0.123 39.157 39.000 0.058 0.000 1.168 60 F HN -0.141 nan 8.300 nan 0.000 0.530 61 V N -0.138 119.841 119.914 0.110 0.000 2.568 61 V HA -0.287 3.838 4.120 0.009 0.000 0.253 61 V C 2.278 178.430 176.094 0.097 0.000 1.072 61 V CA 2.158 64.506 62.300 0.081 0.000 1.084 61 V CB -0.291 31.553 31.823 0.036 0.000 0.676 61 V HN 0.609 nan 8.190 nan 0.000 0.469 62 E N -0.594 119.680 120.200 0.124 0.000 2.347 62 E HA -0.101 4.254 4.350 0.009 0.000 0.196 62 E C 2.020 178.717 176.600 0.162 0.000 1.008 62 E CA 0.774 57.257 56.400 0.137 0.000 0.852 62 E CB 0.046 29.825 29.700 0.132 0.000 0.783 62 E HN 0.591 nan 8.360 nan 0.000 0.505 63 M N -0.063 119.636 119.600 0.166 0.000 2.367 63 M HA 0.122 4.608 4.480 0.009 0.000 0.256 63 M C 0.137 176.491 176.300 0.090 0.000 1.091 63 M CA -0.158 55.226 55.300 0.140 0.000 1.049 63 M CB 1.425 34.111 32.600 0.142 0.000 1.406 63 M HN -0.185 nan 8.290 nan 0.000 0.498 64 V N 2.901 122.866 119.914 0.084 0.000 2.673 64 V HA -0.078 4.047 4.120 0.009 0.000 0.303 64 V C 0.195 176.287 176.094 -0.002 0.000 1.046 64 V CA 0.724 63.047 62.300 0.038 0.000 1.126 64 V CB 0.294 32.137 31.823 0.033 0.000 0.934 64 V HN 0.549 nan 8.190 nan 0.000 0.487 65 D N 2.743 123.130 120.400 -0.021 0.000 2.981 65 D HA -0.167 4.478 4.640 0.009 0.000 0.223 65 D C 0.903 177.157 176.300 -0.075 0.000 1.151 65 D CA 1.222 55.194 54.000 -0.047 0.000 0.827 65 D CB -1.164 39.606 40.800 -0.051 0.000 1.101 65 D HN 0.916 nan 8.370 nan 0.000 0.426 66 N N 0.202 118.870 118.700 -0.052 0.000 2.398 66 N HA -0.018 4.727 4.740 0.009 0.000 0.188 66 N C 0.437 175.915 175.510 -0.053 0.000 1.122 66 N CA 0.208 53.222 53.050 -0.060 0.000 0.866 66 N CB 0.147 38.656 38.487 0.036 0.000 0.970 66 N HN 0.350 nan 8.380 nan 0.000 0.462 67 L N 0.022 121.205 121.223 -0.067 0.000 2.334 67 L HA 0.550 4.895 4.340 0.009 0.000 0.272 67 L C 0.341 177.118 176.870 -0.156 0.000 1.020 67 L CA -0.865 53.916 54.840 -0.098 0.000 0.812 67 L CB 1.567 43.603 42.059 -0.039 0.000 1.264 67 L HN -0.063 nan 8.230 nan 0.000 0.439 68 R N 0.130 120.399 120.500 -0.385 0.000 2.808 68 R HA 0.818 5.163 4.340 0.009 0.000 0.272 68 R C -0.524 175.425 176.300 -0.584 0.000 0.995 68 R CA -0.453 55.371 56.100 -0.460 0.000 0.917 68 R CB 2.367 32.347 30.300 -0.533 0.000 1.217 68 R HN 0.870 nan 8.270 nan 0.000 0.471 69 G N 0.988 109.589 108.800 -0.330 0.000 2.298 69 G HA2 0.022 3.987 3.960 0.009 0.000 0.309 69 G HA3 0.022 3.987 3.960 0.009 0.000 0.309 69 G C -1.824 172.693 174.900 -0.639 0.000 1.279 69 G CA -0.601 44.275 45.100 -0.373 0.000 1.042 69 G HN 0.650 nan 8.290 nan 0.000 0.480 70 K N -2.261 117.629 120.400 -0.851 0.000 2.579 70 K HA 0.694 5.020 4.320 0.009 0.000 0.284 70 K C 1.212 177.528 176.600 -0.474 0.000 0.990 70 K CA 0.010 55.916 56.287 -0.634 0.000 0.880 70 K CB 1.256 33.624 32.500 -0.220 0.000 1.488 70 K HN 1.271 nan 8.250 nan 0.000 0.425 71 S N -0.130 115.523 115.700 -0.079 0.000 2.383 71 S HA -0.154 4.322 4.470 0.009 0.000 0.229 71 S C 1.849 176.467 174.600 0.029 0.000 1.030 71 S CA 1.399 59.648 58.200 0.082 0.000 1.002 71 S CB -0.892 62.389 63.200 0.135 0.000 0.829 71 S HN 0.808 nan 8.310 nan 0.000 0.467 72 G N 0.616 109.416 108.800 0.001 0.000 2.448 72 G HA2 -0.010 3.955 3.960 0.009 0.000 0.218 72 G HA3 -0.010 3.955 3.960 0.009 0.000 0.218 72 G C 1.437 176.355 174.900 0.031 0.000 1.135 72 G CA 0.552 45.662 45.100 0.017 0.000 0.784 72 G HN 0.658 nan 8.290 nan 0.000 0.543 73 Q N -0.968 118.847 119.800 0.025 0.000 2.214 73 Q HA 0.397 4.743 4.340 0.009 0.000 0.229 73 Q C 0.711 176.863 176.000 0.252 0.000 0.835 73 Q CA 0.190 56.068 55.803 0.124 0.000 0.953 73 Q CB 1.754 30.543 28.738 0.085 0.000 1.131 73 Q HN 0.453 nan 8.270 nan 0.000 0.501 74 G N 0.668 109.499 108.800 0.052 0.000 2.629 74 G HA2 -0.197 3.768 3.960 0.009 0.000 0.686 74 G HA3 -0.197 3.768 3.960 0.009 0.000 0.686 74 G C -1.476 173.353 174.900 -0.118 0.000 1.232 74 G CA -1.014 44.090 45.100 0.006 0.000 0.803 74 G HN 0.111 nan 8.290 nan 0.000 0.638 75 Y N 0.338 120.644 120.300 0.010 0.000 2.341 75 Y HA 0.668 5.223 4.550 0.008 0.000 0.337 75 Y C 0.697 176.577 175.900 -0.034 0.000 1.014 75 Y CA -0.252 57.823 58.100 -0.041 0.000 1.111 75 Y CB 1.708 40.121 38.460 -0.079 0.000 1.194 75 Y HN 0.781 nan 8.280 nan 0.000 0.462 76 Y N 0.489 120.833 120.300 0.073 0.000 2.570 76 Y HA 0.832 5.388 4.550 0.009 0.000 0.345 76 Y C -1.578 174.346 175.900 0.040 0.000 1.014 76 Y CA -1.709 56.399 58.100 0.013 0.000 1.063 76 Y CB 1.015 39.508 38.460 0.054 0.000 1.272 76 Y HN 0.402 nan 8.280 nan 0.000 0.477 77 V N 1.705 121.721 119.914 0.169 0.000 2.769 77 V HA 0.403 4.529 4.120 0.009 0.000 0.312 77 V C -0.733 175.462 176.094 0.167 0.000 1.061 77 V CA -0.838 61.523 62.300 0.101 0.000 0.931 77 V CB 1.778 33.608 31.823 0.012 0.000 1.010 77 V HN 0.995 nan 8.190 nan 0.000 0.433 78 E N 5.187 125.487 120.200 0.167 0.000 2.313 78 E HA 0.507 4.862 4.350 0.009 0.000 0.276 78 E C -0.868 175.770 176.600 0.063 0.000 1.031 78 E CA -0.283 56.207 56.400 0.150 0.000 0.857 78 E CB 0.956 30.768 29.700 0.187 0.000 1.040 78 E HN 0.699 nan 8.360 nan 0.000 0.408 79 M N 1.923 121.543 119.600 0.034 0.000 2.631 79 M HA 0.327 4.812 4.480 0.009 0.000 0.288 79 M C -0.803 175.498 176.300 0.001 0.000 1.260 79 M CA -0.932 54.358 55.300 -0.018 0.000 0.842 79 M CB 2.549 35.105 32.600 -0.073 0.000 1.743 79 M HN 0.567 nan 8.290 nan 0.000 0.461 80 T N -0.371 114.179 114.554 -0.007 0.000 2.876 80 T HA 0.828 5.183 4.350 0.009 0.000 0.289 80 T C -0.704 174.000 174.700 0.007 0.000 1.014 80 T CA -0.811 61.290 62.100 0.002 0.000 0.986 80 T CB 1.583 70.453 68.868 0.003 0.000 1.021 80 T HN 0.690 nan 8.240 nan 0.000 0.458 81 V N -1.051 118.852 119.914 -0.019 0.000 2.789 81 V HA 0.993 5.118 4.120 0.009 0.000 0.311 81 V C 0.428 176.532 176.094 0.017 0.000 1.073 81 V CA 0.128 62.393 62.300 -0.058 0.000 0.921 81 V CB 0.645 32.267 31.823 -0.336 0.000 1.009 81 V HN 2.024 nan 8.190 nan 0.000 0.426 82 G N 3.009 111.862 108.800 0.089 0.000 2.757 82 G HA2 0.139 4.104 3.960 0.009 0.000 0.638 82 G HA3 0.139 4.104 3.960 0.009 0.000 0.638 82 G C -0.409 174.560 174.900 0.114 0.000 1.344 82 G CA -0.297 44.905 45.100 0.169 0.000 0.855 82 G HN 1.815 nan 8.290 nan 0.000 0.537 83 S N 2.413 118.182 115.700 0.115 0.000 2.756 83 S HA 0.689 5.164 4.470 0.009 0.000 0.303 83 S C -2.213 172.428 174.600 0.068 0.000 1.135 83 S CA -0.565 57.682 58.200 0.078 0.000 1.066 83 S CB 2.727 65.971 63.200 0.072 0.000 1.008 83 S HN 0.800 nan 8.310 nan 0.000 0.482 84 P HA 0.245 nan 4.420 nan 0.000 0.272 84 P C -2.798 174.530 177.300 0.047 0.000 1.230 84 P CA -1.530 61.594 63.100 0.041 0.000 0.788 84 P CB -0.628 31.088 31.700 0.027 0.000 0.949 85 P HA 0.032 nan 4.420 nan 0.000 0.264 85 P C -0.581 176.736 177.300 0.029 0.000 1.193 85 P CA 0.614 63.735 63.100 0.035 0.000 0.763 85 P CB 0.406 32.119 31.700 0.021 0.000 0.810 86 Q N 1.632 121.453 119.800 0.034 0.000 2.347 86 Q HA 0.278 4.623 4.340 0.009 0.000 0.262 86 Q C -0.141 175.862 176.000 0.005 0.000 0.980 86 Q CA -0.453 55.365 55.803 0.024 0.000 0.867 86 Q CB 1.227 30.003 28.738 0.063 0.000 1.242 86 Q HN 0.376 nan 8.270 nan 0.000 0.453 87 T N 3.822 118.377 114.554 0.001 0.000 2.851 87 T HA 0.461 4.817 4.350 0.009 0.000 0.298 87 T C -0.174 174.521 174.700 -0.008 0.000 0.977 87 T CA -0.056 62.047 62.100 0.005 0.000 1.126 87 T CB 0.279 69.158 68.868 0.018 0.000 0.916 87 T HN 0.340 nan 8.240 nan 0.000 0.529 88 L N 3.092 124.316 121.223 0.002 0.000 2.434 88 L HA 0.485 4.830 4.340 0.009 0.000 0.260 88 L C -0.463 176.425 176.870 0.030 0.000 0.983 88 L CA -1.273 53.560 54.840 -0.012 0.000 0.820 88 L CB 2.163 44.210 42.059 -0.021 0.000 1.361 88 L HN 0.434 nan 8.230 nan 0.000 0.410 89 N N 2.634 121.339 118.700 0.008 0.000 2.434 89 N HA 0.516 5.261 4.740 0.009 0.000 0.272 89 N C -1.029 174.535 175.510 0.090 0.000 1.040 89 N CA -0.312 52.771 53.050 0.056 0.000 0.956 89 N CB 1.789 40.175 38.487 -0.169 0.000 1.108 89 N HN 0.305 nan 8.380 nan 0.000 0.481 90 I N 2.667 123.328 120.570 0.151 0.000 2.418 90 I HA 0.221 4.396 4.170 0.009 0.000 0.287 90 I C 0.056 176.184 176.117 0.019 0.000 1.008 90 I CA -0.929 60.429 61.300 0.097 0.000 1.104 90 I CB 1.466 39.517 38.000 0.085 0.000 1.264 90 I HN 0.284 nan 8.210 nan 0.000 0.438 91 L N 7.783 128.875 121.223 -0.218 0.000 2.513 91 L HA 0.129 4.474 4.340 0.009 0.000 0.272 91 L C -0.182 176.531 176.870 -0.261 0.000 1.187 91 L CA 0.421 54.987 54.840 -0.456 0.000 0.895 91 L CB 0.633 41.980 42.059 -1.187 0.000 1.147 91 L HN 0.338 nan 8.230 nan 0.000 0.483 92 V N 5.242 125.051 119.914 -0.175 0.000 2.389 92 V HA 0.231 4.357 4.120 0.009 0.000 0.264 92 V C -0.267 175.725 176.094 -0.170 0.000 1.049 92 V CA -0.270 61.927 62.300 -0.172 0.000 0.932 92 V CB 0.852 32.591 31.823 -0.140 0.000 1.011 92 V HN 0.789 nan 8.190 nan 0.000 0.475 93 D N 3.288 123.585 120.400 -0.172 0.000 2.469 93 D HA 0.244 4.890 4.640 0.009 0.000 0.251 93 D C 1.033 177.279 176.300 -0.089 0.000 1.173 93 D CA -0.248 53.682 54.000 -0.118 0.000 0.882 93 D CB 1.857 42.597 40.800 -0.099 0.000 1.129 93 D HN 0.573 nan 8.370 nan 0.000 0.549 94 T N -0.070 114.441 114.554 -0.071 0.000 3.148 94 T HA 0.165 4.520 4.350 0.009 0.000 0.253 94 T C 1.486 176.296 174.700 0.182 0.000 1.134 94 T CA 0.263 62.373 62.100 0.018 0.000 1.051 94 T CB 0.209 68.998 68.868 -0.132 0.000 0.959 94 T HN 0.303 nan 8.240 nan 0.000 0.525 95 G N 0.880 109.746 108.800 0.110 0.000 3.189 95 G HA2 0.431 4.396 3.960 0.009 0.000 0.225 95 G HA3 0.431 4.396 3.960 0.009 0.000 0.225 95 G C 0.341 175.320 174.900 0.131 0.000 1.159 95 G CA 0.131 45.328 45.100 0.162 0.000 0.763 95 G HN 0.755 nan 8.290 nan 0.000 0.549 96 S N -1.954 113.784 115.700 0.062 0.000 2.705 96 S HA 0.656 5.132 4.470 0.009 0.000 0.280 96 S C -0.072 174.546 174.600 0.030 0.000 1.174 96 S CA -0.289 57.947 58.200 0.061 0.000 0.823 96 S CB 1.815 65.103 63.200 0.146 0.000 1.162 96 S HN -0.069 nan 8.310 nan 0.000 0.487 97 S N 0.120 115.856 115.700 0.061 0.000 2.900 97 S HA 0.389 4.864 4.470 0.009 0.000 0.253 97 S C -0.620 174.060 174.600 0.134 0.000 1.029 97 S CA -0.448 57.789 58.200 0.062 0.000 1.096 97 S CB -0.361 62.853 63.200 0.022 0.000 1.067 97 S HN 0.673 nan 8.310 nan 0.000 0.610 98 N N 1.245 120.060 118.700 0.192 0.000 2.399 98 N HA 0.474 5.219 4.740 0.009 0.000 0.295 98 N C -1.326 174.352 175.510 0.280 0.000 1.048 98 N CA -0.456 52.746 53.050 0.254 0.000 0.886 98 N CB 1.121 39.815 38.487 0.345 0.000 1.185 98 N HN 0.291 nan 8.380 nan 0.000 0.487 99 F N 2.046 122.048 119.950 0.087 0.000 2.391 99 F HA 0.668 5.201 4.527 0.009 0.000 0.359 99 F C -0.519 175.267 175.800 -0.023 0.000 1.122 99 F CA -0.698 57.306 58.000 0.006 0.000 1.120 99 F CB 0.371 39.381 39.000 0.016 0.000 1.142 99 F HN 0.451 nan 8.300 nan 0.000 0.483 100 A N 6.320 128.971 122.820 -0.283 0.000 2.422 100 A HA 0.704 5.029 4.320 0.009 0.000 0.302 100 A C -1.449 175.855 177.584 -0.467 0.000 1.041 100 A CA -0.556 51.170 52.037 -0.517 0.000 0.708 100 A CB 1.565 20.025 19.000 -0.899 0.000 1.257 100 A HN 0.922 nan 8.150 nan 0.000 0.414 101 V N -0.012 119.658 119.914 -0.405 0.000 2.876 101 V HA 0.929 5.054 4.120 0.009 0.000 0.312 101 V C 0.453 176.554 176.094 0.012 0.000 1.085 101 V CA -0.255 61.939 62.300 -0.177 0.000 0.945 101 V CB 1.259 32.907 31.823 -0.293 0.000 1.017 101 V HN 1.638 nan 8.190 nan 0.000 0.428 102 G N 1.824 110.705 108.800 0.134 0.000 2.305 102 G HA2 0.498 4.463 3.960 0.009 0.000 0.243 102 G HA3 0.498 4.463 3.960 0.009 0.000 0.243 102 G C 0.534 175.495 174.900 0.101 0.000 1.288 102 G CA 0.189 45.346 45.100 0.095 0.000 0.901 102 G HN 1.963 nan 8.290 nan 0.000 0.516 103 A N 1.295 124.142 122.820 0.046 0.000 2.635 103 A HA 0.779 5.104 4.320 0.009 0.000 0.279 103 A C 0.662 178.127 177.584 -0.198 0.000 1.122 103 A CA 0.777 52.848 52.037 0.056 0.000 0.965 103 A CB 0.177 19.194 19.000 0.028 0.000 1.221 103 A HN 1.932 nan 8.150 nan 0.000 0.566 104 A N 0.033 122.533 122.820 -0.533 0.000 2.589 104 A HA 0.724 5.050 4.320 0.009 0.000 0.296 104 A C -3.286 173.722 177.584 -0.959 0.000 1.062 104 A CA -1.388 50.163 52.037 -0.810 0.000 0.686 104 A CB 0.510 19.323 19.000 -0.311 0.000 1.282 104 A HN 0.006 nan 8.150 nan 0.000 0.404 105 P HA 0.137 nan 4.420 nan 0.000 0.263 105 P C -0.770 176.441 177.300 -0.148 0.000 1.175 105 P CA 0.857 63.725 63.100 -0.385 0.000 0.761 105 P CB 0.110 31.715 31.700 -0.160 0.000 0.794 106 H N 3.618 122.593 119.070 -0.159 0.000 2.974 106 H HA 0.228 4.789 4.556 0.008 0.000 0.366 106 H C -2.182 173.092 175.328 -0.090 0.000 1.155 106 H CA -1.970 54.003 56.048 -0.125 0.000 1.186 106 H CB 2.018 31.709 29.762 -0.117 0.000 1.799 106 H HN 0.143 nan 8.280 nan 0.000 0.541 107 P HA -0.067 nan 4.420 nan 0.000 0.218 107 P C 0.721 178.222 177.300 0.335 0.000 1.146 107 P CA 1.386 64.422 63.100 -0.108 0.000 0.813 107 P CB -0.007 31.456 31.700 -0.395 0.000 0.778 108 F N -2.072 118.087 119.950 0.348 0.000 2.641 108 F HA 0.233 4.765 4.527 0.009 0.000 0.302 108 F C 0.722 176.499 175.800 -0.039 0.000 1.098 108 F CA -0.627 57.461 58.000 0.147 0.000 1.318 108 F CB 0.395 39.478 39.000 0.139 0.000 1.035 108 F HN -0.219 nan 8.300 nan 0.000 0.551 109 L N 1.399 122.697 121.223 0.126 0.000 2.333 109 L HA 0.264 4.610 4.340 0.009 0.000 0.280 109 L C 0.974 177.853 176.870 0.016 0.000 1.004 109 L CA -0.620 54.151 54.840 -0.115 0.000 0.820 109 L CB 1.296 43.185 42.059 -0.282 0.000 1.247 109 L HN 0.190 nan 8.230 nan 0.000 0.416 110 H N 2.893 121.944 119.070 -0.033 0.000 2.549 110 H HA 0.272 4.833 4.556 0.010 0.000 0.279 110 H C -0.177 175.137 175.328 -0.023 0.000 1.018 110 H CA -0.515 55.527 56.048 -0.009 0.000 1.175 110 H CB 0.603 30.349 29.762 -0.027 0.000 1.485 110 H HN 0.658 nan 8.280 nan 0.000 0.543 111 R N -0.217 120.133 120.500 -0.250 0.000 2.687 111 R HA 0.404 4.750 4.340 0.009 0.000 0.265 111 R C -2.141 174.078 176.300 -0.136 0.000 1.048 111 R CA -0.974 54.985 56.100 -0.235 0.000 0.884 111 R CB 1.197 31.338 30.300 -0.266 0.000 1.258 111 R HN 0.102 nan 8.270 nan 0.000 0.469 112 Y N -1.196 119.029 120.300 -0.124 0.000 2.656 112 Y HA 0.484 5.038 4.550 0.007 0.000 0.334 112 Y C -1.617 174.289 175.900 0.010 0.000 1.179 112 Y CA -1.749 56.297 58.100 -0.091 0.000 1.050 112 Y CB 0.602 38.998 38.460 -0.107 0.000 1.308 112 Y HN 0.595 nan 8.280 nan 0.000 0.456 113 Y N 2.922 123.270 120.300 0.080 0.000 2.569 113 Y HA 0.280 4.836 4.550 0.010 0.000 0.332 113 Y C -0.488 175.445 175.900 0.055 0.000 1.120 113 Y CA -0.479 57.624 58.100 0.005 0.000 1.416 113 Y CB 0.643 39.085 38.460 -0.030 0.000 1.210 113 Y HN 0.696 nan 8.280 nan 0.000 0.528 114 Q N 7.379 127.123 119.800 -0.094 0.000 2.466 114 Q HA 0.272 4.617 4.340 0.009 0.000 0.242 114 Q C 0.977 176.708 176.000 -0.447 0.000 1.046 114 Q CA -0.459 55.208 55.803 -0.227 0.000 0.841 114 Q CB 1.032 29.682 28.738 -0.146 0.000 1.193 114 Q HN 0.807 nan 8.270 nan 0.000 0.508 115 R N 1.138 121.163 120.500 -0.791 0.000 2.105 115 R HA -0.181 4.164 4.340 0.009 0.000 0.239 115 R C 2.007 178.011 176.300 -0.492 0.000 1.135 115 R CA 1.365 56.886 56.100 -0.965 0.000 0.967 115 R CB 0.152 29.650 30.300 -1.338 0.000 0.861 115 R HN 0.573 nan 8.270 nan 0.000 0.442 116 Q N 0.957 120.571 119.800 -0.310 0.000 2.488 116 Q HA -0.095 4.250 4.340 0.009 0.000 0.211 116 Q C 1.331 177.289 176.000 -0.071 0.000 0.967 116 Q CA 1.307 57.027 55.803 -0.138 0.000 0.926 116 Q CB 0.000 28.681 28.738 -0.095 0.000 0.992 116 Q HN 0.426 nan 8.270 nan 0.000 0.506 117 L N 0.512 121.685 121.223 -0.083 0.000 2.640 117 L HA 0.270 4.616 4.340 0.009 0.000 0.230 117 L C 0.705 177.585 176.870 0.017 0.000 1.123 117 L CA -0.168 54.655 54.840 -0.029 0.000 0.900 117 L CB 0.494 42.531 42.059 -0.037 0.000 1.146 117 L HN 0.001 nan 8.230 nan 0.000 0.484 118 S N -0.470 115.252 115.700 0.037 0.000 2.433 118 S HA 0.178 4.653 4.470 0.009 0.000 0.310 118 S C 1.199 175.880 174.600 0.136 0.000 1.097 118 S CA -0.456 57.814 58.200 0.116 0.000 1.103 118 S CB 1.312 64.642 63.200 0.216 0.000 0.992 118 S HN 0.299 nan 8.310 nan 0.000 0.469 119 S N 2.943 118.706 115.700 0.106 0.000 2.481 119 S HA -0.074 4.401 4.470 0.009 0.000 0.231 119 S C 1.387 176.050 174.600 0.105 0.000 0.996 119 S CA 1.014 59.270 58.200 0.093 0.000 0.942 119 S CB -0.664 62.574 63.200 0.063 0.000 0.768 119 S HN 0.860 nan 8.310 nan 0.000 0.520 120 T N -2.254 112.378 114.554 0.130 0.000 3.105 120 T HA 0.232 4.587 4.350 0.009 0.000 0.253 120 T C 0.170 174.963 174.700 0.154 0.000 1.047 120 T CA -0.657 61.513 62.100 0.116 0.000 0.944 120 T CB -0.708 68.220 68.868 0.099 0.000 1.016 120 T HN 0.414 nan 8.240 nan 0.000 0.544 121 Y N 3.179 123.533 120.300 0.091 0.000 2.526 121 Y HA 0.415 4.969 4.550 0.007 0.000 0.330 121 Y C 0.067 176.011 175.900 0.073 0.000 1.156 121 Y CA -1.128 57.036 58.100 0.107 0.000 1.419 121 Y CB 0.389 38.896 38.460 0.079 0.000 1.250 121 Y HN 0.060 nan 8.280 nan 0.000 0.540 122 R N 4.899 124.964 120.500 -0.724 0.000 2.476 122 R HA 0.166 4.511 4.340 0.009 0.000 0.305 122 R C -1.488 174.303 176.300 -0.848 0.000 0.965 122 R CA -1.027 54.685 56.100 -0.647 0.000 0.867 122 R CB 1.158 31.314 30.300 -0.240 0.000 1.176 122 R HN 0.659 nan 8.270 nan 0.000 0.447 123 D N 3.375 123.342 120.400 -0.720 0.000 2.317 123 D HA 0.063 4.708 4.640 0.009 0.000 0.252 123 D C 0.620 176.855 176.300 -0.108 0.000 1.174 123 D CA -0.089 53.731 54.000 -0.299 0.000 0.866 123 D CB 1.153 41.914 40.800 -0.065 0.000 1.127 123 D HN 0.484 nan 8.370 nan 0.000 0.467 124 L N 3.648 124.859 121.223 -0.020 0.000 2.591 124 L HA 0.179 4.524 4.340 0.009 0.000 0.228 124 L C 0.922 177.808 176.870 0.026 0.000 1.133 124 L CA -0.101 54.743 54.840 0.007 0.000 0.880 124 L CB -0.154 41.926 42.059 0.036 0.000 1.033 124 L HN 0.483 nan 8.230 nan 0.000 0.450 125 R N 0.582 121.104 120.500 0.038 0.000 3.416 125 R HA -0.209 4.137 4.340 0.009 0.000 0.263 125 R C 0.017 176.342 176.300 0.042 0.000 1.053 125 R CA 0.685 56.810 56.100 0.041 0.000 0.705 125 R CB -1.741 28.573 30.300 0.024 0.000 1.124 125 R HN 0.275 nan 8.270 nan 0.000 0.444 126 K N 0.055 120.488 120.400 0.055 0.000 2.501 126 K HA 0.517 4.842 4.320 0.009 0.000 0.252 126 K C -0.140 176.501 176.600 0.068 0.000 0.934 126 K CA -0.182 56.136 56.287 0.053 0.000 0.797 126 K CB 1.991 34.522 32.500 0.051 0.000 1.270 126 K HN 0.140 nan 8.250 nan 0.000 0.431 127 G N 1.015 109.850 108.800 0.058 0.000 2.488 127 G HA2 0.614 4.579 3.960 0.009 0.000 0.318 127 G HA3 0.614 4.579 3.960 0.009 0.000 0.318 127 G C -1.391 173.551 174.900 0.071 0.000 1.188 127 G CA -0.575 44.567 45.100 0.070 0.000 0.944 127 G HN 0.411 nan 8.290 nan 0.000 0.495 128 V N 0.124 120.090 119.914 0.087 0.000 2.817 128 V HA 0.619 4.744 4.120 0.009 0.000 0.303 128 V C -2.161 173.932 176.094 -0.002 0.000 1.151 128 V CA -0.921 61.403 62.300 0.040 0.000 0.929 128 V CB 1.814 33.678 31.823 0.069 0.000 1.030 128 V HN 0.814 nan 8.190 nan 0.000 0.427 129 Y N 5.948 126.096 120.300 -0.253 0.000 2.331 129 Y HA 0.770 5.324 4.550 0.007 0.000 0.334 129 Y C -0.981 174.579 175.900 -0.568 0.000 0.960 129 Y CA -1.020 56.863 58.100 -0.361 0.000 1.130 129 Y CB 2.040 40.365 38.460 -0.225 0.000 1.164 129 Y HN 0.437 nan 8.280 nan 0.000 0.458 130 V N 9.577 128.657 119.914 -1.389 0.000 2.325 130 V HA 0.424 4.549 4.120 0.009 0.000 0.280 130 V C -2.494 172.663 176.094 -1.563 0.000 1.016 130 V CA -1.553 59.822 62.300 -1.542 0.000 0.818 130 V CB 1.391 32.062 31.823 -1.920 0.000 1.019 130 V HN 0.659 nan 8.190 nan 0.000 0.434 131 P HA 0.519 nan 4.420 nan 0.000 0.301 131 P C -1.611 175.284 177.300 -0.675 0.000 1.338 131 P CA -0.395 62.174 63.100 -0.886 0.000 0.834 131 P CB 1.685 32.980 31.700 -0.675 0.000 0.967 137 W N 1.960 123.104 121.300 -0.261 0.000 3.217 137 W HA 0.594 5.257 4.660 0.005 0.000 0.323 137 W C -1.387 175.078 176.519 -0.089 0.000 1.216 137 W CA -0.615 56.584 57.345 -0.244 0.000 1.194 137 W CB 1.133 30.236 29.460 -0.595 0.000 1.397 137 W HN 0.454 nan 8.180 nan 0.000 0.537 138 E N 0.938 121.365 120.200 0.380 0.000 2.238 138 E HA 0.672 5.027 4.350 0.009 0.000 0.267 138 E C -0.202 176.637 176.600 0.398 0.000 0.887 138 E CA -0.632 55.958 56.400 0.317 0.000 0.769 138 E CB 2.693 32.515 29.700 0.204 0.000 1.187 138 E HN 0.686 nan 8.360 nan 0.000 0.416 139 G N 1.545 110.568 108.800 0.371 0.000 2.788 139 G HA2 0.450 4.415 3.960 0.009 0.000 0.293 139 G HA3 0.450 4.415 3.960 0.009 0.000 0.293 139 G C -1.275 173.747 174.900 0.204 0.000 1.392 139 G CA -0.619 44.663 45.100 0.303 0.000 0.810 139 G HN 0.403 nan 8.290 nan 0.000 0.508 140 E N 0.064 120.362 120.200 0.164 0.000 2.199 140 E HA 0.401 4.756 4.350 0.009 0.000 0.265 140 E C -0.569 176.130 176.600 0.166 0.000 0.882 140 E CA -0.490 55.994 56.400 0.140 0.000 0.759 140 E CB 2.514 32.281 29.700 0.110 0.000 1.148 140 E HN 0.244 nan 8.360 nan 0.000 0.412 141 L N 2.293 123.610 121.223 0.156 0.000 2.371 141 L HA 0.620 4.965 4.340 0.009 0.000 0.272 141 L C 0.721 177.692 176.870 0.168 0.000 1.124 141 L CA -0.053 54.882 54.840 0.158 0.000 0.816 141 L CB 0.860 42.994 42.059 0.126 0.000 1.129 141 L HN 0.690 nan 8.230 nan 0.000 0.448 142 G N 0.678 109.590 108.800 0.187 0.000 2.619 142 G HA2 0.624 4.589 3.960 0.009 0.000 0.305 142 G HA3 0.624 4.589 3.960 0.009 0.000 0.305 142 G C -1.250 173.740 174.900 0.149 0.000 1.330 142 G CA -0.078 45.115 45.100 0.155 0.000 0.789 142 G HN 0.580 nan 8.290 nan 0.000 0.487 143 T N -2.142 112.468 114.554 0.093 0.000 2.896 143 T HA 0.777 5.133 4.350 0.009 0.000 0.297 143 T C -1.567 173.233 174.700 0.167 0.000 1.108 143 T CA -0.625 61.551 62.100 0.126 0.000 1.004 143 T CB 2.971 71.879 68.868 0.066 0.000 1.159 143 T HN 0.679 nan 8.240 nan 0.000 0.499 144 D N -0.245 120.265 120.400 0.184 0.000 2.692 144 D HA 0.317 4.963 4.640 0.009 0.000 0.290 144 D C -1.071 175.318 176.300 0.149 0.000 1.281 144 D CA -0.636 53.481 54.000 0.196 0.000 0.804 144 D CB 1.795 42.770 40.800 0.292 0.000 1.331 144 D HN 0.686 nan 8.370 nan 0.000 0.432 145 L N 1.151 122.451 121.223 0.127 0.000 2.331 145 L HA 0.485 4.830 4.340 0.009 0.000 0.278 145 L C -0.166 176.767 176.870 0.106 0.000 1.106 145 L CA -0.569 54.331 54.840 0.100 0.000 0.824 145 L CB 1.144 43.249 42.059 0.076 0.000 1.142 145 L HN 0.073 nan 8.230 nan 0.000 0.443 146 V N 2.284 122.271 119.914 0.121 0.000 2.656 146 V HA 0.571 4.696 4.120 0.009 0.000 0.307 146 V C -0.216 175.938 176.094 0.100 0.000 1.051 146 V CA -0.416 61.958 62.300 0.124 0.000 0.893 146 V CB 2.107 34.052 31.823 0.203 0.000 0.999 146 V HN 0.850 nan 8.190 nan 0.000 0.426 147 S N 3.654 119.381 115.700 0.045 0.000 2.627 147 S HA 0.744 5.220 4.470 0.009 0.000 0.283 147 S C -0.854 173.739 174.600 -0.012 0.000 1.127 147 S CA -0.597 57.621 58.200 0.031 0.000 0.863 147 S CB 2.046 65.254 63.200 0.015 0.000 1.121 147 S HN 0.552 nan 8.310 nan 0.000 0.479 148 I N 2.445 123.011 120.570 -0.006 0.000 2.466 148 I HA 0.277 4.452 4.170 0.009 0.000 0.279 148 I C -2.088 174.007 176.117 -0.037 0.000 1.033 148 I CA -2.188 59.097 61.300 -0.026 0.000 1.123 148 I CB 1.936 39.931 38.000 -0.007 0.000 1.237 148 I HN 0.383 nan 8.210 nan 0.000 0.460 149 P HA -0.190 nan 4.420 nan 0.000 0.216 149 P C 0.386 177.481 177.300 -0.342 0.000 1.157 149 P CA 1.573 64.530 63.100 -0.238 0.000 0.880 149 P CB 0.061 31.572 31.700 -0.315 0.000 0.791 150 H N -0.904 118.186 119.070 0.032 0.000 2.483 150 H HA 0.552 5.114 4.556 0.009 0.000 0.224 150 H C 0.935 176.290 175.328 0.044 0.000 1.690 150 H CA 0.106 56.177 56.048 0.038 0.000 1.217 150 H CB -0.167 29.616 29.762 0.034 0.000 1.619 150 H HN 0.136 nan 8.280 nan 0.000 0.528 151 G N 1.222 110.078 108.800 0.094 0.000 2.772 151 G HA2 0.215 4.180 3.960 0.009 0.000 0.284 151 G HA3 0.215 4.180 3.960 0.009 0.000 0.284 151 G C -2.838 172.115 174.900 0.089 0.000 1.217 151 G CA -0.977 44.180 45.100 0.095 0.000 0.831 151 G HN -0.008 nan 8.290 nan 0.000 0.523 152 P HA 0.151 nan 4.420 nan 0.000 0.271 152 P C -0.751 176.581 177.300 0.053 0.000 1.216 152 P CA -0.211 62.937 63.100 0.079 0.000 0.771 152 P CB 0.676 32.413 31.700 0.060 0.000 0.864 153 N N 2.262 120.993 118.700 0.051 0.000 3.178 153 N HA 0.173 4.918 4.740 0.009 0.000 0.300 153 N C 0.076 175.602 175.510 0.027 0.000 1.242 153 N CA 0.125 53.195 53.050 0.033 0.000 1.192 153 N CB -0.134 38.372 38.487 0.032 0.000 1.463 153 N HN 0.300 nan 8.380 nan 0.000 0.539 154 V N -2.157 117.769 119.914 0.020 0.000 3.114 154 V HA 0.665 4.791 4.120 0.009 0.000 0.308 154 V C -0.161 175.938 176.094 0.009 0.000 1.168 154 V CA -0.726 61.580 62.300 0.009 0.000 1.015 154 V CB 2.215 34.033 31.823 -0.008 0.000 1.050 154 V HN 0.050 nan 8.190 nan 0.000 0.433 155 T N 2.493 117.049 114.554 0.003 0.000 2.848 155 T HA 0.766 5.121 4.350 0.009 0.000 0.285 155 T C -0.449 174.249 174.700 -0.005 0.000 0.995 155 T CA -0.331 61.778 62.100 0.014 0.000 0.970 155 T CB 1.403 70.283 68.868 0.020 0.000 0.976 155 T HN 1.558 nan 8.240 nan 0.000 0.441 156 V N 1.274 121.190 119.914 0.003 0.000 2.914 156 V HA 0.738 4.863 4.120 0.009 0.000 0.314 156 V C -0.401 175.701 176.094 0.013 0.000 1.084 156 V CA -1.535 60.742 62.300 -0.037 0.000 0.963 156 V CB 1.998 33.731 31.823 -0.150 0.000 1.025 156 V HN 0.850 nan 8.190 nan 0.000 0.432 157 R N 2.174 122.673 120.500 -0.002 0.000 2.202 157 R HA 0.792 5.137 4.340 0.009 0.000 0.334 157 R C -0.325 176.001 176.300 0.044 0.000 1.036 157 R CA 0.273 56.397 56.100 0.039 0.000 0.878 157 R CB 0.904 31.221 30.300 0.028 0.000 1.067 157 R HN 1.245 nan 8.270 nan 0.000 0.457 158 A N 4.128 127.022 122.820 0.123 0.000 2.423 158 A HA 0.435 4.761 4.320 0.009 0.000 0.304 158 A C -1.001 176.718 177.584 0.225 0.000 1.104 158 A CA -1.077 51.065 52.037 0.175 0.000 0.757 158 A CB 1.304 20.498 19.000 0.325 0.000 1.313 158 A HN 0.787 nan 8.150 nan 0.000 0.423 159 N N 0.364 119.197 118.700 0.222 0.000 2.492 159 N HA 0.390 5.136 4.740 0.009 0.000 0.260 159 N C -0.894 174.785 175.510 0.282 0.000 1.215 159 N CA 0.625 53.802 53.050 0.212 0.000 0.923 159 N CB 0.635 39.229 38.487 0.178 0.000 1.092 159 N HN 0.516 nan 8.380 nan 0.000 0.448 160 I N 0.795 121.478 120.570 0.189 0.000 2.534 160 I HA 0.299 4.474 4.170 0.009 0.000 0.288 160 I C -0.414 175.738 176.117 0.059 0.000 1.077 160 I CA -0.987 60.338 61.300 0.040 0.000 1.051 160 I CB 1.957 39.932 38.000 -0.041 0.000 1.234 160 I HN 0.371 nan 8.210 nan 0.000 0.425 161 A N 5.092 127.898 122.820 -0.025 0.000 2.279 161 A HA 0.755 5.080 4.320 0.009 0.000 0.306 161 A C 0.259 177.820 177.584 -0.038 0.000 1.300 161 A CA -0.419 51.648 52.037 0.050 0.000 0.925 161 A CB 0.468 19.550 19.000 0.137 0.000 1.152 161 A HN 0.796 nan 8.150 nan 0.000 0.544 162 A N 4.085 126.955 122.820 0.083 0.000 2.376 162 A HA 0.520 4.846 4.320 0.009 0.000 0.298 162 A C 0.132 177.748 177.584 0.053 0.000 1.271 162 A CA -0.306 51.784 52.037 0.089 0.000 0.926 162 A CB -0.498 18.562 19.000 0.101 0.000 1.141 162 A HN 0.772 nan 8.150 nan 0.000 0.539 163 I N 3.497 124.065 120.570 -0.003 0.000 2.505 163 I HA 0.032 4.208 4.170 0.009 0.000 0.287 163 I C 1.561 177.731 176.117 0.088 0.000 1.104 163 I CA 0.397 61.724 61.300 0.046 0.000 1.387 163 I CB 0.877 38.868 38.000 -0.014 0.000 1.404 163 I HN 0.830 nan 8.210 nan 0.000 0.528 164 T N 1.162 115.780 114.554 0.107 0.000 2.990 164 T HA 0.285 4.641 4.350 0.009 0.000 0.250 164 T C 0.467 175.217 174.700 0.083 0.000 1.041 164 T CA -0.078 62.056 62.100 0.057 0.000 1.010 164 T CB 0.265 69.156 68.868 0.040 0.000 1.003 164 T HN 0.573 nan 8.240 nan 0.000 0.499 165 E N 1.006 121.293 120.200 0.145 0.000 2.335 165 E HA 0.549 4.905 4.350 0.009 0.000 0.280 165 E C -1.512 175.216 176.600 0.213 0.000 0.918 165 E CA -0.743 55.748 56.400 0.152 0.000 0.765 165 E CB 2.374 32.135 29.700 0.103 0.000 1.218 165 E HN 0.384 nan 8.360 nan 0.000 0.425 166 S N 1.471 117.311 115.700 0.234 0.000 2.537 166 S HA 0.574 5.050 4.470 0.009 0.000 0.270 166 S C -1.594 173.145 174.600 0.231 0.000 1.142 166 S CA -1.006 57.333 58.200 0.232 0.000 0.870 166 S CB 2.255 65.571 63.200 0.193 0.000 1.112 166 S HN 0.426 nan 8.310 nan 0.000 0.466 167 D N 0.729 121.253 120.400 0.207 0.000 2.549 167 D HA 0.419 5.064 4.640 0.009 0.000 0.251 167 D C -0.374 176.051 176.300 0.210 0.000 1.153 167 D CA -0.422 53.689 54.000 0.185 0.000 0.861 167 D CB 0.854 41.739 40.800 0.140 0.000 1.207 167 D HN 0.733 nan 8.370 nan 0.000 0.543 168 K N 1.934 122.459 120.400 0.208 0.000 3.209 168 K HA -0.264 4.061 4.320 0.009 0.000 0.289 168 K C 0.428 177.171 176.600 0.239 0.000 1.191 168 K CA 0.660 57.071 56.287 0.207 0.000 0.851 168 K CB -1.447 31.157 32.500 0.174 0.000 1.242 168 K HN 0.404 nan 8.250 nan 0.000 0.480 169 F N 0.483 120.447 119.950 0.024 0.000 2.208 169 F HA 0.214 4.747 4.527 0.010 0.000 0.282 169 F C 0.722 176.411 175.800 -0.185 0.000 1.071 169 F CA 0.262 58.212 58.000 -0.083 0.000 1.228 169 F CB 0.247 39.087 39.000 -0.267 0.000 1.088 169 F HN -0.043 nan 8.300 nan 0.000 0.512 170 F N 2.567 122.446 119.950 -0.119 0.000 2.502 170 F HA 0.208 4.739 4.527 0.007 0.000 0.371 170 F C 0.131 175.824 175.800 -0.179 0.000 1.083 170 F CA -0.255 57.476 58.000 -0.448 0.000 1.174 170 F CB -0.059 38.607 39.000 -0.556 0.000 1.096 170 F HN -0.221 nan 8.300 nan 0.000 0.545 171 I N 3.864 124.249 120.570 -0.308 0.000 2.396 171 I HA 0.003 4.178 4.170 0.009 0.000 0.289 171 I C 0.592 176.510 176.117 -0.332 0.000 1.056 171 I CA -0.202 60.970 61.300 -0.214 0.000 1.365 171 I CB 0.506 38.331 38.000 -0.292 0.000 1.407 171 I HN 0.608 nan 8.210 nan 0.000 0.509 172 N N 5.473 123.818 118.700 -0.591 0.000 2.414 172 N HA 0.017 4.762 4.740 0.009 0.000 0.268 172 N C 0.995 176.209 175.510 -0.493 0.000 1.286 172 N CA 0.803 53.243 53.050 -1.017 0.000 0.896 172 N CB 0.292 37.840 38.487 -1.564 0.000 1.093 172 N HN 0.999 nan 8.380 nan 0.000 0.480 173 G N 1.929 110.512 108.800 -0.361 0.000 2.141 173 G HA2 -0.315 3.650 3.960 0.009 0.000 0.242 173 G HA3 -0.315 3.650 3.960 0.009 0.000 0.242 173 G C 0.790 175.568 174.900 -0.204 0.000 0.982 173 G CA 0.462 45.423 45.100 -0.232 0.000 0.662 173 G HN 0.753 nan 8.290 nan 0.000 0.527 174 S N -0.344 115.168 115.700 -0.313 0.000 2.470 174 S HA 0.110 4.586 4.470 0.009 0.000 0.225 174 S C 1.333 175.775 174.600 -0.263 0.000 1.006 174 S CA 1.224 59.248 58.200 -0.293 0.000 0.934 174 S CB -0.100 62.728 63.200 -0.621 0.000 0.778 174 S HN 1.533 nan 8.310 nan 0.000 0.517 175 N N 0.497 118.996 118.700 -0.336 0.000 2.909 175 N HA -0.118 4.628 4.740 0.009 0.000 0.242 175 N C -0.464 174.736 175.510 -0.517 0.000 0.975 175 N CA 1.441 54.300 53.050 -0.317 0.000 0.921 175 N CB -1.839 36.532 38.487 -0.193 0.000 1.112 175 N HN 0.875 nan 8.380 nan 0.000 0.581 176 W N -0.276 120.738 121.300 -0.476 0.000 2.551 176 W HA 0.696 5.361 4.660 0.007 0.000 0.330 176 W C 0.040 176.420 176.519 -0.231 0.000 1.063 176 W CA -0.631 56.458 57.345 -0.428 0.000 1.222 176 W CB 0.589 29.866 29.460 -0.305 0.000 1.349 176 W HN -0.088 nan 8.180 nan 0.000 0.536 177 E N 1.860 122.119 120.200 0.099 0.000 2.548 177 E HA 0.369 4.724 4.350 0.009 0.000 0.206 177 E C 0.583 177.332 176.600 0.248 0.000 1.005 177 E CA -0.011 56.370 56.400 -0.032 0.000 0.951 177 E CB 1.138 30.718 29.700 -0.200 0.000 1.035 177 E HN 0.667 nan 8.360 nan 0.000 0.470 178 G N -0.076 108.989 108.800 0.440 0.000 2.550 178 G HA2 0.568 4.533 3.960 0.009 0.000 0.293 178 G HA3 0.568 4.533 3.960 0.009 0.000 0.293 178 G C -1.764 173.238 174.900 0.169 0.000 1.402 178 G CA -0.754 44.533 45.100 0.313 0.000 0.784 178 G HN 0.078 nan 8.290 nan 0.000 0.482 179 I N -0.278 120.342 120.570 0.083 0.000 2.582 179 I HA 0.660 4.836 4.170 0.009 0.000 0.292 179 I C -1.557 174.629 176.117 0.116 0.000 1.066 179 I CA -1.218 60.078 61.300 -0.006 0.000 1.053 179 I CB 2.036 40.068 38.000 0.053 0.000 1.241 179 I HN 0.472 nan 8.210 nan 0.000 0.421 180 L N 7.956 129.188 121.223 0.016 0.000 2.283 180 L HA 0.628 4.974 4.340 0.009 0.000 0.281 180 L C 0.044 176.885 176.870 -0.049 0.000 1.033 180 L CA -0.053 54.776 54.840 -0.018 0.000 0.848 180 L CB 0.884 42.801 42.059 -0.238 0.000 1.226 180 L HN 0.635 nan 8.230 nan 0.000 0.429 181 G N 5.301 114.130 108.800 0.047 0.000 2.365 181 G HA2 0.370 4.335 3.960 0.009 0.000 0.293 181 G HA3 0.370 4.335 3.960 0.009 0.000 0.293 181 G C 0.476 175.370 174.900 -0.011 0.000 1.128 181 G CA -0.390 44.729 45.100 0.033 0.000 0.971 181 G HN 0.746 nan 8.290 nan 0.000 0.422 182 L N 1.984 123.154 121.223 -0.088 0.000 2.607 182 L HA 0.243 4.588 4.340 0.009 0.000 0.228 182 L C 1.945 178.791 176.870 -0.039 0.000 1.123 182 L CA -0.107 54.643 54.840 -0.150 0.000 0.890 182 L CB -0.087 41.677 42.059 -0.492 0.000 1.103 182 L HN 0.579 nan 8.230 nan 0.000 0.468 183 A N -0.785 121.992 122.820 -0.072 0.000 2.260 183 A HA 0.350 4.676 4.320 0.009 0.000 0.278 183 A C -0.557 176.793 177.584 -0.389 0.000 1.269 183 A CA -0.175 51.638 52.037 -0.374 0.000 0.824 183 A CB -0.038 18.794 19.000 -0.280 0.000 1.238 183 A HN 0.096 nan 8.150 nan 0.000 0.507 184 Y N -1.563 118.625 120.300 -0.187 0.000 2.300 184 Y HA 0.380 4.935 4.550 0.008 0.000 0.328 184 Y C 1.672 177.560 175.900 -0.020 0.000 1.270 184 Y CA 0.291 58.353 58.100 -0.063 0.000 1.352 184 Y CB 0.697 39.127 38.460 -0.049 0.000 1.286 184 Y HN 0.651 nan 8.280 nan 0.000 0.536 185 A N 0.684 123.624 122.820 0.199 0.000 2.076 185 A HA -0.225 4.100 4.320 0.009 0.000 0.220 185 A C 1.975 179.617 177.584 0.097 0.000 1.160 185 A CA 1.805 53.915 52.037 0.122 0.000 0.653 185 A CB -0.750 18.317 19.000 0.111 0.000 0.801 185 A HN 0.953 nan 8.150 nan 0.000 0.455 186 E N 0.150 120.421 120.200 0.118 0.000 2.209 186 E HA -0.170 4.185 4.350 0.009 0.000 0.196 186 E C 1.455 178.106 176.600 0.085 0.000 0.993 186 E CA 1.443 57.902 56.400 0.098 0.000 0.819 186 E CB -0.219 29.556 29.700 0.125 0.000 0.745 186 E HN 0.855 nan 8.360 nan 0.000 0.477 187 I N -2.813 117.780 120.570 0.038 0.000 3.974 187 I HA 0.413 4.588 4.170 0.009 0.000 0.334 187 I C 0.455 176.563 176.117 -0.016 0.000 1.437 187 I CA -0.644 60.636 61.300 -0.034 0.000 1.113 187 I CB 0.525 38.360 38.000 -0.275 0.000 1.063 187 I HN -0.117 nan 8.210 nan 0.000 0.400 188 A N 1.923 124.758 122.820 0.024 0.000 2.407 188 A HA 0.581 4.906 4.320 0.009 0.000 0.248 188 A C 0.089 177.690 177.584 0.029 0.000 1.082 188 A CA -0.277 51.788 52.037 0.047 0.000 0.785 188 A CB 0.416 19.459 19.000 0.073 0.000 1.020 188 A HN 0.338 nan 8.150 nan 0.000 0.489 189 R N 1.532 122.047 120.500 0.025 0.000 2.604 189 R HA 0.385 4.730 4.340 0.009 0.000 0.287 189 R C -2.254 174.059 176.300 0.020 0.000 0.970 189 R CA -2.229 53.858 56.100 -0.022 0.000 0.946 189 R CB 0.850 31.072 30.300 -0.129 0.000 1.127 189 R HN 0.417 nan 8.270 nan 0.000 0.473 190 P HA -0.041 nan 4.420 nan 0.000 0.225 190 P C -0.729 176.569 177.300 -0.003 0.000 1.156 190 P CA 0.911 64.003 63.100 -0.014 0.000 0.787 190 P CB 0.404 32.105 31.700 0.001 0.000 0.802 191 D N -3.543 116.866 120.400 0.016 0.000 2.692 191 D HA 0.082 4.727 4.640 0.009 0.000 0.303 191 D C -0.326 175.995 176.300 0.034 0.000 1.278 191 D CA -0.707 53.305 54.000 0.021 0.000 0.852 191 D CB -0.297 40.514 40.800 0.018 0.000 1.375 191 D HN -0.275 nan 8.370 nan 0.000 0.453 192 D N -0.781 119.640 120.400 0.035 0.000 2.378 192 D HA -0.099 4.546 4.640 0.009 0.000 0.227 192 D C 1.233 177.559 176.300 0.045 0.000 1.012 192 D CA 0.852 54.879 54.000 0.044 0.000 0.905 192 D CB -0.414 40.411 40.800 0.042 0.000 0.895 192 D HN 0.294 nan 8.370 nan 0.000 0.532 193 S N -0.703 115.021 115.700 0.039 0.000 2.527 193 S HA 0.005 4.480 4.470 0.009 0.000 0.222 193 S C 0.779 175.408 174.600 0.047 0.000 0.985 193 S CA -0.591 57.632 58.200 0.038 0.000 0.921 193 S CB -0.418 62.800 63.200 0.030 0.000 0.772 193 S HN 0.213 nan 8.310 nan 0.000 0.529 194 L N 3.290 124.547 121.223 0.058 0.000 2.312 194 L HA 0.394 4.739 4.340 0.009 0.000 0.287 194 L C 0.136 177.056 176.870 0.084 0.000 1.091 194 L CA -0.298 54.586 54.840 0.074 0.000 0.846 194 L CB 0.259 42.370 42.059 0.088 0.000 1.219 194 L HN 0.273 nan 8.230 nan 0.000 0.439 195 E N 6.471 126.716 120.200 0.075 0.000 2.493 195 E HA 0.081 4.436 4.350 0.009 0.000 0.255 195 E C -2.144 174.515 176.600 0.098 0.000 0.999 195 E CA -1.374 55.070 56.400 0.073 0.000 0.934 195 E CB 0.578 30.306 29.700 0.045 0.000 0.940 195 E HN 0.438 nan 8.360 nan 0.000 0.473 196 P HA -0.039 nan 4.420 nan 0.000 0.272 196 P C -0.035 177.344 177.300 0.132 0.000 1.230 196 P CA -0.166 63.018 63.100 0.141 0.000 0.788 196 P CB 0.374 32.146 31.700 0.120 0.000 0.949 197 F N 1.785 121.755 119.950 0.033 0.000 2.091 197 F HA -0.233 4.298 4.527 0.007 0.000 0.299 197 F C 1.917 177.690 175.800 -0.046 0.000 1.103 197 F CA 1.568 59.537 58.000 -0.051 0.000 1.228 197 F CB -0.663 38.211 39.000 -0.210 0.000 0.984 197 F HN 0.211 nan 8.300 nan 0.000 0.477 198 F N 1.245 121.114 119.950 -0.135 0.000 2.234 198 F HA -0.130 4.402 4.527 0.009 0.000 0.299 198 F C 1.927 177.608 175.800 -0.199 0.000 1.087 198 F CA 1.987 59.858 58.000 -0.215 0.000 1.340 198 F CB -0.600 38.367 39.000 -0.055 0.000 1.031 198 F HN 0.006 nan 8.300 nan 0.000 0.500 199 D N -1.157 119.250 120.400 0.013 0.000 2.144 199 D HA -0.147 4.498 4.640 0.009 0.000 0.200 199 D C 2.351 178.559 176.300 -0.153 0.000 0.978 199 D CA 1.461 55.456 54.000 -0.009 0.000 0.833 199 D CB -0.132 40.704 40.800 0.059 0.000 0.961 199 D HN 0.128 nan 8.370 nan 0.000 0.470 200 S N 0.188 115.746 115.700 -0.236 0.000 2.368 200 S HA -0.091 4.384 4.470 0.009 0.000 0.224 200 S C 1.762 176.127 174.600 -0.392 0.000 1.029 200 S CA 0.275 58.314 58.200 -0.268 0.000 0.988 200 S CB -0.222 62.823 63.200 -0.258 0.000 0.838 200 S HN 0.178 nan 8.310 nan 0.000 0.462 201 L N 1.940 122.771 121.223 -0.654 0.000 2.012 201 L HA -0.053 4.293 4.340 0.009 0.000 0.210 201 L C 2.144 178.726 176.870 -0.481 0.000 1.073 201 L CA 1.698 56.129 54.840 -0.680 0.000 0.748 201 L CB -0.663 40.794 42.059 -1.004 0.000 0.891 201 L HN 0.132 nan 8.230 nan 0.000 0.431 202 V N -0.252 119.379 119.914 -0.472 0.000 2.427 202 V HA -0.251 3.874 4.120 0.009 0.000 0.248 202 V C 2.599 178.578 176.094 -0.191 0.000 1.051 202 V CA 1.968 64.094 62.300 -0.289 0.000 1.048 202 V CB -0.709 31.008 31.823 -0.177 0.000 0.666 202 V HN 0.528 nan 8.190 nan 0.000 0.456 203 K N -0.158 120.137 120.400 -0.175 0.000 2.155 203 K HA -0.138 4.187 4.320 0.009 0.000 0.203 203 K C 2.035 178.543 176.600 -0.153 0.000 1.052 203 K CA 1.255 57.465 56.287 -0.129 0.000 0.948 203 K CB 0.024 32.467 32.500 -0.096 0.000 0.728 203 K HN 0.509 nan 8.250 nan 0.000 0.448 204 Q N 0.079 119.770 119.800 -0.182 0.000 2.408 204 Q HA 0.012 4.358 4.340 0.009 0.000 0.205 204 Q C 0.409 176.287 176.000 -0.203 0.000 0.919 204 Q CA 0.749 56.449 55.803 -0.171 0.000 0.932 204 Q CB 1.011 29.657 28.738 -0.153 0.000 1.058 204 Q HN 0.376 nan 8.270 nan 0.000 0.517 205 T N -4.115 110.296 114.554 -0.238 0.000 2.693 205 T HA 0.280 4.636 4.350 0.009 0.000 0.278 205 T C -0.032 174.473 174.700 -0.325 0.000 0.994 205 T CA -0.742 61.210 62.100 -0.247 0.000 1.033 205 T CB 0.776 69.559 68.868 -0.142 0.000 1.342 205 T HN 0.031 nan 8.240 nan 0.000 0.538 206 H N -1.065 117.981 119.070 -0.041 0.000 2.549 206 H HA 0.484 5.046 4.556 0.009 0.000 0.279 206 H C 0.208 175.529 175.328 -0.012 0.000 1.018 206 H CA -0.256 55.781 56.048 -0.019 0.000 1.175 206 H CB 0.037 29.798 29.762 -0.001 0.000 1.485 206 H HN 0.255 nan 8.280 nan 0.000 0.543 207 V N 3.292 123.223 119.914 0.028 0.000 2.540 207 V HA 0.017 4.142 4.120 0.009 0.000 0.297 207 V C -1.799 174.311 176.094 0.027 0.000 1.024 207 V CA -1.420 60.891 62.300 0.018 0.000 1.105 207 V CB 0.480 32.258 31.823 -0.076 0.000 0.938 207 V HN 0.191 nan 8.190 nan 0.000 0.482 208 P HA 0.013 nan 4.420 nan 0.000 0.266 208 P C -0.056 177.345 177.300 0.167 0.000 1.195 208 P CA -0.093 63.075 63.100 0.113 0.000 0.768 208 P CB 0.265 32.040 31.700 0.124 0.000 0.838 209 N N 3.343 122.155 118.700 0.186 0.000 2.971 209 N HA 0.219 4.964 4.740 0.009 0.000 0.294 209 N C -0.963 174.740 175.510 0.321 0.000 1.210 209 N CA 0.261 53.507 53.050 0.326 0.000 1.157 209 N CB -1.118 37.512 38.487 0.238 0.000 1.450 209 N HN 0.342 nan 8.380 nan 0.000 0.527 210 L N 1.860 123.313 121.223 0.382 0.000 2.700 210 L HA 0.541 4.887 4.340 0.009 0.000 0.255 210 L C -1.886 175.095 176.870 0.184 0.000 0.933 210 L CA -0.902 54.017 54.840 0.131 0.000 0.920 210 L CB 0.899 42.981 42.059 0.038 0.000 1.472 210 L HN 0.164 nan 8.230 nan 0.000 0.426 211 F N 1.414 121.291 119.950 -0.122 0.000 2.626 211 F HA 0.925 5.457 4.527 0.010 0.000 0.311 211 F C -0.984 174.737 175.800 -0.132 0.000 1.088 211 F CA -0.433 57.481 58.000 -0.142 0.000 0.949 211 F CB 1.793 40.632 39.000 -0.268 0.000 1.322 211 F HN 0.492 nan 8.300 nan 0.000 0.461 212 S N 1.884 117.599 115.700 0.026 0.000 2.549 212 S HA 0.861 5.336 4.470 0.009 0.000 0.280 212 S C -1.573 173.075 174.600 0.080 0.000 1.109 212 S CA -0.828 57.289 58.200 -0.139 0.000 0.905 212 S CB 1.880 64.850 63.200 -0.382 0.000 1.081 212 S HN 0.865 nan 8.310 nan 0.000 0.477 213 L N 1.835 123.081 121.223 0.039 0.000 2.385 213 L HA 0.576 4.922 4.340 0.009 0.000 0.273 213 L C -0.466 176.509 176.870 0.174 0.000 0.990 213 L CA -0.431 54.483 54.840 0.124 0.000 0.821 213 L CB 2.107 44.236 42.059 0.117 0.000 1.279 213 L HN 0.813 nan 8.230 nan 0.000 0.412 214 Q N 4.715 124.622 119.800 0.177 0.000 2.381 214 Q HA 0.519 4.864 4.340 0.009 0.000 0.263 214 Q C -1.720 174.229 176.000 -0.085 0.000 1.030 214 Q CA -0.547 55.336 55.803 0.134 0.000 0.772 214 Q CB 1.278 30.062 28.738 0.076 0.000 1.232 214 Q HN 0.620 nan 8.270 nan 0.000 0.476 215 L N 3.567 124.676 121.223 -0.190 0.000 2.282 215 L HA 0.503 4.848 4.340 0.009 0.000 0.288 215 L C -0.714 175.943 176.870 -0.354 0.000 1.033 215 L CA -0.919 53.594 54.840 -0.544 0.000 0.807 215 L CB 1.386 43.014 42.059 -0.719 0.000 1.209 215 L HN 0.700 nan 8.230 nan 0.000 0.423 216 c N 3.122 121.545 118.600 -0.294 0.000 2.239 216 c HA 0.518 5.093 4.570 0.009 0.000 0.323 216 c C 1.044 175.161 174.090 0.045 0.000 1.205 216 c CA -0.930 55.351 56.329 -0.079 0.000 1.584 216 c CB 0.187 42.668 42.510 -0.048 0.000 2.201 216 c HN 0.924 nan 8.230 nan 0.000 0.475 217 G N 1.802 110.621 108.800 0.031 0.000 2.415 217 G HA2 0.460 4.425 3.960 0.009 0.000 0.269 217 G HA3 0.460 4.425 3.960 0.009 0.000 0.269 217 G C 0.785 175.619 174.900 -0.110 0.000 1.209 217 G CA 0.180 45.300 45.100 0.033 0.000 0.835 217 G HN 0.968 nan 8.290 nan 0.000 0.534 218 A N 0.926 123.598 122.820 -0.248 0.000 2.067 218 A HA 0.412 4.738 4.320 0.009 0.000 0.217 218 A C 2.159 179.344 177.584 -0.665 0.000 1.156 218 A CA 1.550 53.248 52.037 -0.565 0.000 0.683 218 A CB -0.442 17.995 19.000 -0.939 0.000 0.808 218 A HN 2.298 nan 8.150 nan 0.000 0.455 219 G N -2.259 106.332 108.800 -0.348 0.000 2.176 219 G HA2 -0.227 3.739 3.960 0.009 0.000 0.253 219 G HA3 -0.227 3.739 3.960 0.009 0.000 0.253 219 G C 0.117 175.089 174.900 0.119 0.000 0.979 219 G CA 0.519 45.572 45.100 -0.079 0.000 0.641 219 G HN 1.479 nan 8.290 nan 0.000 0.530 220 F N -2.370 117.624 119.950 0.072 0.000 2.741 220 F HA 0.767 5.299 4.527 0.009 0.000 0.313 220 F C -2.921 172.886 175.800 0.012 0.000 1.153 220 F CA -2.890 55.135 58.000 0.042 0.000 0.931 220 F CB 0.153 39.173 39.000 0.034 0.000 1.335 220 F HN -0.047 nan 8.300 nan 0.000 0.460 221 P HA 0.347 nan 4.420 nan 0.000 0.268 221 P C -1.113 176.287 177.300 0.166 0.000 1.205 221 P CA 0.019 63.184 63.100 0.108 0.000 0.771 221 P CB 0.685 32.427 31.700 0.070 0.000 0.858 222 L N 3.119 124.380 121.223 0.063 0.000 2.325 222 L HA 0.376 4.721 4.340 0.009 0.000 0.281 222 L C 0.702 177.596 176.870 0.039 0.000 1.004 222 L CA -0.984 53.897 54.840 0.068 0.000 0.823 222 L CB 1.377 43.440 42.059 0.007 0.000 1.236 222 L HN 0.411 nan 8.230 nan 0.000 0.415 223 N N 1.445 120.172 118.700 0.045 0.000 2.347 223 N HA -0.019 4.727 4.740 0.009 0.000 0.253 223 N C 0.648 176.163 175.510 0.008 0.000 1.274 223 N CA -0.438 52.623 53.050 0.019 0.000 0.941 223 N CB 0.435 38.932 38.487 0.016 0.000 1.200 223 N HN 0.631 nan 8.380 nan 0.000 0.514 224 Q N -0.638 119.158 119.800 -0.007 0.000 2.197 224 Q HA -0.175 4.170 4.340 0.009 0.000 0.207 224 Q C 0.874 176.872 176.000 -0.003 0.000 0.984 224 Q CA 1.807 57.602 55.803 -0.014 0.000 0.869 224 Q CB -0.094 28.625 28.738 -0.032 0.000 0.906 224 Q HN 0.744 nan 8.270 nan 0.000 0.426 225 S N 0.162 115.863 115.700 0.001 0.000 2.439 225 S HA -0.035 4.441 4.470 0.009 0.000 0.224 225 S C 1.406 176.017 174.600 0.019 0.000 1.029 225 S CA 0.700 58.904 58.200 0.006 0.000 0.946 225 S CB 0.040 63.241 63.200 0.002 0.000 0.797 225 S HN 0.428 nan 8.310 nan 0.000 0.504 226 E N 0.811 121.028 120.200 0.027 0.000 2.107 226 E HA -0.034 4.321 4.350 0.009 0.000 0.191 226 E C 1.908 178.530 176.600 0.036 0.000 0.982 226 E CA 0.768 57.193 56.400 0.041 0.000 0.809 226 E CB -0.154 29.586 29.700 0.067 0.000 0.756 226 E HN 0.256 nan 8.360 nan 0.000 0.459 227 V N 1.105 121.036 119.914 0.029 0.000 3.141 227 V HA -0.101 4.024 4.120 0.009 0.000 0.265 227 V C 1.564 177.686 176.094 0.046 0.000 1.126 227 V CA 1.041 63.355 62.300 0.023 0.000 1.141 227 V CB -0.139 31.693 31.823 0.015 0.000 0.743 227 V HN 0.224 nan 8.190 nan 0.000 0.492 228 L N -0.304 120.950 121.223 0.052 0.000 2.416 228 L HA 0.300 4.645 4.340 0.009 0.000 0.216 228 L C 2.247 179.147 176.870 0.051 0.000 1.098 228 L CA 0.948 55.833 54.840 0.075 0.000 0.840 228 L CB -0.324 41.772 42.059 0.061 0.000 0.981 228 L HN 0.343 nan 8.230 nan 0.000 0.462 229 A N -1.388 121.453 122.820 0.034 0.000 2.348 229 A HA 0.164 4.489 4.320 0.009 0.000 0.224 229 A C 0.948 178.543 177.584 0.018 0.000 1.227 229 A CA 0.021 52.073 52.037 0.024 0.000 0.885 229 A CB 0.158 19.172 19.000 0.023 0.000 0.933 229 A HN 0.182 nan 8.150 nan 0.000 0.506 230 S N -0.035 115.674 115.700 0.015 0.000 2.525 230 S HA 0.505 4.980 4.470 0.009 0.000 0.290 230 S C -0.284 174.309 174.600 -0.012 0.000 1.152 230 S CA -0.393 57.812 58.200 0.008 0.000 1.072 230 S CB 1.087 64.294 63.200 0.012 0.000 1.027 230 S HN 0.182 nan 8.310 nan 0.000 0.500 231 V N 4.961 124.867 119.914 -0.014 0.000 2.470 231 V HA 0.326 4.451 4.120 0.009 0.000 0.276 231 V C 1.480 177.570 176.094 -0.007 0.000 1.040 231 V CA 0.519 62.803 62.300 -0.026 0.000 1.008 231 V CB 0.837 32.643 31.823 -0.028 0.000 0.990 231 V HN 1.101 nan 8.190 nan 0.000 0.477 232 G N 2.852 111.655 108.800 0.006 0.000 3.088 232 G HA2 0.560 4.525 3.960 0.009 0.000 0.217 232 G HA3 0.560 4.525 3.960 0.009 0.000 0.217 232 G C 0.554 175.490 174.900 0.059 0.000 1.159 232 G CA 0.556 45.733 45.100 0.127 0.000 0.760 232 G HN 1.302 nan 8.290 nan 0.000 0.550 233 G N -0.944 107.842 108.800 -0.024 0.000 2.302 233 G HA2 0.352 4.317 3.960 0.009 0.000 0.276 233 G HA3 0.352 4.317 3.960 0.009 0.000 0.276 233 G C -1.117 173.752 174.900 -0.052 0.000 1.316 233 G CA -0.161 44.895 45.100 -0.074 0.000 0.988 233 G HN 0.729 nan 8.290 nan 0.000 0.479 234 S N -0.408 115.269 115.700 -0.038 0.000 2.541 234 S HA 0.717 5.192 4.470 0.009 0.000 0.280 234 S C -0.463 174.158 174.600 0.035 0.000 1.112 234 S CA -0.422 57.779 58.200 0.002 0.000 0.925 234 S CB 1.764 64.974 63.200 0.016 0.000 1.067 234 S HN 0.942 nan 8.310 nan 0.000 0.479 235 M N 4.412 124.032 119.600 0.034 0.000 2.046 235 M HA 0.491 4.976 4.480 0.009 0.000 0.309 235 M C -1.843 174.493 176.300 0.060 0.000 0.935 235 M CA -0.697 54.631 55.300 0.047 0.000 0.915 235 M CB 0.281 32.874 32.600 -0.011 0.000 1.474 235 M HN 0.455 nan 8.290 nan 0.000 0.415 236 I N 6.491 127.105 120.570 0.073 0.000 2.297 236 I HA 0.292 4.467 4.170 0.009 0.000 0.291 236 I C -0.101 176.012 176.117 -0.007 0.000 1.033 236 I CA -0.548 60.740 61.300 -0.019 0.000 1.253 236 I CB 0.635 38.571 38.000 -0.108 0.000 1.396 236 I HN 0.621 nan 8.210 nan 0.000 0.476 237 I N 5.506 126.088 120.570 0.021 0.000 2.312 237 I HA 0.303 4.478 4.170 0.009 0.000 0.291 237 I C 1.249 177.404 176.117 0.062 0.000 1.031 237 I CA 0.116 61.503 61.300 0.145 0.000 1.293 237 I CB 0.536 38.633 38.000 0.162 0.000 1.403 237 I HN 0.892 nan 8.210 nan 0.000 0.484 238 G N 4.441 113.327 108.800 0.143 0.000 2.157 238 G HA2 -0.105 3.860 3.960 0.009 0.000 0.248 238 G HA3 -0.105 3.860 3.960 0.009 0.000 0.248 238 G C 0.358 175.211 174.900 -0.079 0.000 0.979 238 G CA -0.062 45.088 45.100 0.084 0.000 0.650 238 G HN 1.169 nan 8.290 nan 0.000 0.529 239 G N -1.288 107.320 108.800 -0.320 0.000 2.488 239 G HA2 0.628 4.593 3.960 0.009 0.000 0.301 239 G HA3 0.628 4.593 3.960 0.009 0.000 0.301 239 G C -1.497 173.173 174.900 -0.383 0.000 1.339 239 G CA -0.517 44.304 45.100 -0.465 0.000 0.803 239 G HN 0.753 nan 8.290 nan 0.000 0.482 240 I N 1.164 121.635 120.570 -0.164 0.000 2.418 240 I HA 0.300 4.476 4.170 0.009 0.000 0.287 240 I C -1.220 174.943 176.117 0.078 0.000 1.008 240 I CA -0.632 60.670 61.300 0.004 0.000 1.104 240 I CB 2.154 40.149 38.000 -0.008 0.000 1.264 240 I HN 0.349 nan 8.210 nan 0.000 0.438 241 D N 5.773 126.275 120.400 0.170 0.000 2.329 241 D HA 0.154 4.800 4.640 0.009 0.000 0.232 241 D C 0.865 177.156 176.300 -0.014 0.000 1.088 241 D CA -0.283 53.803 54.000 0.143 0.000 0.835 241 D CB 0.899 41.798 40.800 0.166 0.000 1.078 241 D HN 0.528 nan 8.370 nan 0.000 0.495 242 H N 1.761 120.934 119.070 0.171 0.000 2.561 242 H HA -0.078 4.483 4.556 0.009 0.000 0.278 242 H C 1.782 176.938 175.328 -0.285 0.000 1.014 242 H CA 0.786 56.807 56.048 -0.044 0.000 1.211 242 H CB 0.257 29.991 29.762 -0.047 0.000 1.365 242 H HN 0.377 nan 8.280 nan 0.000 0.594 243 S N 0.279 115.929 115.700 -0.084 0.000 2.562 243 S HA 0.039 4.514 4.470 0.009 0.000 0.221 243 S C 1.777 176.272 174.600 -0.176 0.000 0.975 243 S CA -0.047 58.079 58.200 -0.124 0.000 0.918 243 S CB -0.355 62.809 63.200 -0.061 0.000 0.772 243 S HN 0.280 nan 8.310 nan 0.000 0.531 244 L N 0.492 121.559 121.223 -0.260 0.000 2.591 244 L HA 0.329 4.674 4.340 0.009 0.000 0.228 244 L C 0.355 177.108 176.870 -0.196 0.000 1.133 244 L CA -0.211 54.422 54.840 -0.345 0.000 0.880 244 L CB -0.478 41.127 42.059 -0.756 0.000 1.033 244 L HN 0.579 nan 8.230 nan 0.000 0.450 245 Y N -2.287 117.891 120.300 -0.203 0.000 2.625 245 Y HA 0.684 5.239 4.550 0.009 0.000 0.338 245 Y C -0.390 175.526 175.900 0.027 0.000 1.123 245 Y CA -1.521 56.560 58.100 -0.032 0.000 1.046 245 Y CB 0.975 39.491 38.460 0.094 0.000 1.299 245 Y HN -0.093 nan 8.280 nan 0.000 0.464 246 T N -0.789 113.875 114.554 0.182 0.000 2.908 246 T HA 0.797 5.152 4.350 0.009 0.000 0.290 246 T C 0.348 175.184 174.700 0.227 0.000 1.034 246 T CA -0.238 61.909 62.100 0.079 0.000 1.010 246 T CB 1.088 69.991 68.868 0.058 0.000 1.068 246 T HN 2.312 nan 8.240 nan 0.000 0.481 247 G N 1.552 110.444 108.800 0.153 0.000 2.642 247 G HA2 -0.033 3.932 3.960 0.009 0.000 0.231 247 G HA3 -0.033 3.932 3.960 0.009 0.000 0.231 247 G C -0.253 174.821 174.900 0.290 0.000 1.338 247 G CA -0.293 44.923 45.100 0.193 0.000 0.883 247 G HN 1.228 nan 8.290 nan 0.000 0.570 248 S N -0.706 115.140 115.700 0.244 0.000 2.608 248 S HA 0.682 5.157 4.470 0.009 0.000 0.291 248 S C 0.359 174.993 174.600 0.056 0.000 1.146 248 S CA -0.571 57.722 58.200 0.155 0.000 1.043 248 S CB 1.508 64.712 63.200 0.006 0.000 1.037 248 S HN 0.648 nan 8.310 nan 0.000 0.520 249 L N 1.990 123.118 121.223 -0.157 0.000 2.290 249 L HA 0.367 4.712 4.340 0.009 0.000 0.284 249 L C -1.159 175.377 176.870 -0.556 0.000 1.078 249 L CA -0.185 54.419 54.840 -0.394 0.000 0.815 249 L CB 0.523 42.266 42.059 -0.528 0.000 1.162 249 L HN 0.640 nan 8.230 nan 0.000 0.435 250 W N 2.853 123.762 121.300 -0.652 0.000 2.587 250 W HA 0.439 5.104 4.660 0.008 0.000 0.324 250 W C -0.730 175.192 176.519 -0.996 0.000 1.040 250 W CA -0.254 56.564 57.345 -0.878 0.000 1.222 250 W CB 1.109 29.721 29.460 -1.414 0.000 1.381 250 W HN 0.209 nan 8.180 nan 0.000 0.483 251 Y N 1.618 121.727 120.300 -0.317 0.000 2.342 251 Y HA 0.521 5.076 4.550 0.008 0.000 0.334 251 Y C 0.622 176.672 175.900 0.250 0.000 1.067 251 Y CA -0.676 57.391 58.100 -0.055 0.000 1.128 251 Y CB 2.014 40.430 38.460 -0.073 0.000 1.200 251 Y HN 0.155 nan 8.280 nan 0.000 0.464 252 T N 4.731 119.596 114.554 0.517 0.000 2.856 252 T HA 0.509 4.864 4.350 0.009 0.000 0.283 252 T C -2.871 172.007 174.700 0.297 0.000 1.008 252 T CA -2.683 59.703 62.100 0.475 0.000 0.997 252 T CB 1.073 70.189 68.868 0.414 0.000 0.992 252 T HN 0.245 nan 8.240 nan 0.000 0.454 253 P HA 0.279 nan 4.420 nan 0.000 0.271 253 P C -0.528 176.879 177.300 0.178 0.000 1.216 253 P CA -0.205 62.998 63.100 0.172 0.000 0.776 253 P CB 0.290 32.073 31.700 0.138 0.000 0.881 254 I N 3.552 124.227 120.570 0.176 0.000 2.363 254 I HA 0.150 4.326 4.170 0.009 0.000 0.292 254 I C 1.986 178.206 176.117 0.172 0.000 1.075 254 I CA -0.075 61.355 61.300 0.216 0.000 1.333 254 I CB 0.517 38.676 38.000 0.265 0.000 1.415 254 I HN 0.453 nan 8.210 nan 0.000 0.502 255 R N 5.493 126.106 120.500 0.189 0.000 2.083 255 R HA -0.006 4.339 4.340 0.009 0.000 0.237 255 R C 0.750 177.124 176.300 0.123 0.000 1.137 255 R CA 1.444 57.637 56.100 0.155 0.000 0.951 255 R CB 0.291 30.702 30.300 0.186 0.000 0.851 255 R HN 0.578 nan 8.270 nan 0.000 0.434 256 R N -0.167 120.442 120.500 0.182 0.000 2.604 256 R HA 0.126 4.471 4.340 0.009 0.000 0.270 256 R C -1.543 174.865 176.300 0.181 0.000 1.052 256 R CA -0.508 55.648 56.100 0.093 0.000 0.902 256 R CB 1.744 32.018 30.300 -0.043 0.000 1.233 256 R HN 0.109 nan 8.270 nan 0.000 0.455 257 E N 4.730 124.869 120.200 -0.102 0.000 1.861 257 E HA 0.088 4.443 4.350 0.009 0.000 0.263 257 E C -0.201 176.321 176.600 -0.131 0.000 1.137 257 E CA -0.062 56.020 56.400 -0.531 0.000 0.944 257 E CB 0.361 29.434 29.700 -1.044 0.000 1.092 257 E HN 0.480 nan 8.360 nan 0.000 0.420 258 W N 1.908 123.170 121.300 -0.063 0.000 4.500 258 W HA 0.169 4.834 4.660 0.008 0.000 0.166 258 W C -0.373 176.135 176.519 -0.019 0.000 3.462 258 W CA -0.268 57.072 57.345 -0.010 0.000 1.183 258 W CB -0.433 29.011 29.460 -0.026 0.000 2.096 258 W HN 0.078 nan 8.180 nan 0.000 0.378 259 Y N 0.669 120.729 120.300 -0.400 0.000 2.282 259 Y HA 0.326 4.882 4.550 0.010 0.000 0.335 259 Y C -0.120 175.681 175.900 -0.164 0.000 1.335 259 Y CA -0.266 57.596 58.100 -0.397 0.000 1.529 259 Y CB 0.130 38.194 38.460 -0.660 0.000 1.429 259 Y HN -0.146 nan 8.280 nan 0.000 0.563 260 Y N 1.046 121.521 120.300 0.291 0.000 2.632 260 Y HA 0.115 4.670 4.550 0.009 0.000 0.336 260 Y C 0.323 176.369 175.900 0.243 0.000 1.237 260 Y CA -0.331 57.967 58.100 0.330 0.000 1.595 260 Y CB -0.157 38.524 38.460 0.369 0.000 1.508 260 Y HN 0.411 nan 8.280 nan 0.000 0.480 261 E N 3.054 123.455 120.200 0.335 0.000 2.289 261 E HA 0.463 4.819 4.350 0.009 0.000 0.278 261 E C -0.794 175.964 176.600 0.262 0.000 1.032 261 E CA -0.570 56.000 56.400 0.284 0.000 0.854 261 E CB 0.847 30.798 29.700 0.417 0.000 1.046 261 E HN 0.425 nan 8.360 nan 0.000 0.409 262 V N 1.587 121.622 119.914 0.200 0.000 3.158 262 V HA 0.637 4.762 4.120 0.009 0.000 0.311 262 V C -0.486 175.683 176.094 0.126 0.000 1.181 262 V CA -1.019 61.379 62.300 0.163 0.000 1.054 262 V CB 1.657 33.566 31.823 0.143 0.000 1.085 262 V HN 0.626 nan 8.190 nan 0.000 0.446 263 I N 1.633 122.258 120.570 0.092 0.000 2.418 263 I HA 0.485 4.661 4.170 0.009 0.000 0.287 263 I C -0.768 175.363 176.117 0.022 0.000 1.008 263 I CA -0.412 60.936 61.300 0.079 0.000 1.104 263 I CB 1.825 39.880 38.000 0.091 0.000 1.264 263 I HN 0.500 nan 8.210 nan 0.000 0.438 264 I N 6.597 127.186 120.570 0.032 0.000 2.365 264 I HA 0.121 4.296 4.170 0.009 0.000 0.291 264 I C 1.117 177.276 176.117 0.070 0.000 1.004 264 I CA -0.247 61.041 61.300 -0.021 0.000 1.311 264 I CB 1.645 39.613 38.000 -0.054 0.000 1.401 264 I HN 0.494 nan 8.210 nan 0.000 0.491 265 V N 2.773 122.699 119.914 0.020 0.000 3.605 265 V HA 0.413 4.538 4.120 0.009 0.000 0.284 265 V C 0.438 176.564 176.094 0.054 0.000 1.386 265 V CA -0.004 62.337 62.300 0.068 0.000 1.053 265 V CB -0.134 31.699 31.823 0.017 0.000 0.857 265 V HN 0.883 nan 8.190 nan 0.000 0.436 266 R N -0.286 120.178 120.500 -0.060 0.000 2.644 266 R HA 0.650 4.996 4.340 0.009 0.000 0.257 266 R C -2.533 173.584 176.300 -0.304 0.000 1.082 266 R CA -0.365 55.620 56.100 -0.192 0.000 0.927 266 R CB 2.508 32.468 30.300 -0.567 0.000 1.258 266 R HN 0.039 nan 8.270 nan 0.000 0.459 267 V N 2.860 122.544 119.914 -0.383 0.000 2.588 267 V HA 0.504 4.629 4.120 0.009 0.000 0.304 267 V C -0.736 175.272 176.094 -0.143 0.000 1.042 267 V CA -0.700 61.398 62.300 -0.336 0.000 0.877 267 V CB 1.987 33.447 31.823 -0.605 0.000 0.996 267 V HN 0.785 nan 8.190 nan 0.000 0.425 268 E N 4.290 124.457 120.200 -0.055 0.000 2.266 268 E HA 0.595 4.950 4.350 0.009 0.000 0.268 268 E C -1.524 175.072 176.600 -0.005 0.000 0.879 268 E CA -0.852 55.538 56.400 -0.016 0.000 0.762 268 E CB 2.757 32.481 29.700 0.040 0.000 1.199 268 E HN 0.363 nan 8.360 nan 0.000 0.422 269 I N 3.098 123.670 120.570 0.004 0.000 2.382 269 I HA 0.196 4.371 4.170 0.009 0.000 0.285 269 I C -0.052 176.093 176.117 0.047 0.000 1.007 269 I CA -0.688 60.629 61.300 0.028 0.000 1.142 269 I CB 0.656 38.665 38.000 0.015 0.000 1.289 269 I HN 0.602 nan 8.210 nan 0.000 0.453 270 N N 5.083 123.827 118.700 0.073 0.000 2.727 270 N HA -0.207 4.538 4.740 0.009 0.000 0.249 270 N C 1.193 176.731 175.510 0.047 0.000 1.048 270 N CA 1.372 54.466 53.050 0.073 0.000 0.714 270 N CB -0.747 37.787 38.487 0.079 0.000 0.959 270 N HN 1.113 nan 8.380 nan 0.000 0.544 271 G N -1.195 107.629 108.800 0.040 0.000 2.234 271 G HA2 -0.382 3.583 3.960 0.009 0.000 0.260 271 G HA3 -0.382 3.583 3.960 0.009 0.000 0.260 271 G C -0.059 174.845 174.900 0.007 0.000 0.987 271 G CA 0.654 45.770 45.100 0.027 0.000 0.625 271 G HN 0.702 nan 8.290 nan 0.000 0.532 272 Q N 1.019 120.822 119.800 0.005 0.000 2.294 272 Q HA 0.437 4.782 4.340 0.009 0.000 0.257 272 Q C -0.492 175.495 176.000 -0.023 0.000 0.955 272 Q CA -0.634 55.163 55.803 -0.010 0.000 0.936 272 Q CB 0.601 29.336 28.738 -0.005 0.000 1.188 272 Q HN 0.230 nan 8.270 nan 0.000 0.420 273 D N 3.637 124.013 120.400 -0.040 0.000 2.450 273 D HA -0.080 4.565 4.640 0.009 0.000 0.247 273 D C 0.646 176.935 176.300 -0.019 0.000 1.162 273 D CA 0.008 53.977 54.000 -0.052 0.000 0.879 273 D CB 0.907 41.663 40.800 -0.073 0.000 1.163 273 D HN 0.601 nan 8.370 nan 0.000 0.472 274 L N 4.144 125.370 121.223 0.005 0.000 2.362 274 L HA -0.002 4.344 4.340 0.009 0.000 0.219 274 L C 1.606 178.511 176.870 0.058 0.000 1.134 274 L CA 1.151 56.017 54.840 0.044 0.000 0.807 274 L CB -0.706 41.410 42.059 0.094 0.000 0.927 274 L HN 0.764 nan 8.230 nan 0.000 0.447 275 K N -0.887 119.545 120.400 0.053 0.000 3.088 275 K HA -0.240 4.085 4.320 0.009 0.000 0.273 275 K C -0.000 176.594 176.600 -0.009 0.000 1.111 275 K CA 0.603 56.899 56.287 0.014 0.000 0.803 275 K CB -0.991 31.501 32.500 -0.013 0.000 1.226 275 K HN 0.342 nan 8.250 nan 0.000 0.485 276 M N 0.614 120.214 119.600 0.000 0.000 2.359 276 M HA 0.115 4.600 4.480 0.009 0.000 0.322 276 M C 0.375 176.490 176.300 -0.308 0.000 1.166 276 M CA -0.549 54.648 55.300 -0.172 0.000 1.067 276 M CB 0.683 33.134 32.600 -0.249 0.000 1.523 276 M HN 0.031 nan 8.290 nan 0.000 0.467 277 D N 1.434 121.668 120.400 -0.276 0.000 2.487 277 D HA -0.036 4.609 4.640 0.009 0.000 0.243 277 D C 1.080 177.129 176.300 -0.419 0.000 1.154 277 D CA -0.127 53.727 54.000 -0.243 0.000 0.876 277 D CB 0.932 41.626 40.800 -0.177 0.000 1.161 277 D HN 0.866 nan 8.370 nan 0.000 0.478 278 c N 3.747 122.163 118.600 -0.307 0.000 2.409 278 c HA -0.031 4.544 4.570 0.009 0.000 0.288 278 c C 2.163 176.141 174.090 -0.188 0.000 1.395 278 c CA 0.005 56.159 56.329 -0.291 0.000 1.792 278 c CB -0.751 41.772 42.510 0.022 0.000 1.847 278 c HN 0.640 nan 8.230 nan 0.000 0.534 279 K N 0.636 120.954 120.400 -0.136 0.000 2.211 279 K HA -0.084 4.242 4.320 0.009 0.000 0.203 279 K C 2.182 178.758 176.600 -0.041 0.000 1.050 279 K CA 1.219 57.496 56.287 -0.016 0.000 0.945 279 K CB -0.089 32.419 32.500 0.014 0.000 0.732 279 K HN 0.509 nan 8.250 nan 0.000 0.451 280 E N -0.128 119.949 120.200 -0.207 0.000 2.153 280 E HA -0.187 4.168 4.350 0.009 0.000 0.194 280 E C 1.667 178.262 176.600 -0.009 0.000 0.988 280 E CA 1.249 57.551 56.400 -0.164 0.000 0.811 280 E CB -0.190 29.344 29.700 -0.278 0.000 0.746 280 E HN 0.545 nan 8.360 nan 0.000 0.466 281 Y N 0.537 120.862 120.300 0.042 0.000 2.439 281 Y HA -0.016 4.539 4.550 0.009 0.000 0.292 281 Y C 1.387 177.314 175.900 0.044 0.000 1.130 281 Y CA 0.257 58.377 58.100 0.033 0.000 1.254 281 Y CB 0.221 38.685 38.460 0.007 0.000 1.000 281 Y HN 0.010 nan 8.280 nan 0.000 0.554 282 N N -0.968 117.856 118.700 0.206 0.000 2.291 282 N HA -0.016 4.730 4.740 0.009 0.000 0.244 282 N C -1.110 174.489 175.510 0.149 0.000 1.216 282 N CA -0.075 53.075 53.050 0.166 0.000 0.879 282 N CB 0.279 38.876 38.487 0.184 0.000 1.167 282 N HN 0.200 nan 8.380 nan 0.000 0.515 283 Y N 3.167 123.427 120.300 -0.067 0.000 2.477 283 Y HA 0.155 4.711 4.550 0.009 0.000 0.349 283 Y C 0.680 176.448 175.900 -0.220 0.000 0.977 283 Y CA -1.072 56.856 58.100 -0.286 0.000 1.214 283 Y CB 0.438 38.700 38.460 -0.332 0.000 1.124 283 Y HN 0.005 nan 8.280 nan 0.000 0.521 284 D N 4.123 124.153 120.400 -0.618 0.000 2.369 284 D HA 0.106 4.752 4.640 0.009 0.000 0.211 284 D C -0.567 175.784 176.300 0.086 0.000 1.077 284 D CA 0.008 53.765 54.000 -0.405 0.000 0.842 284 D CB 0.166 40.757 40.800 -0.349 0.000 0.947 284 D HN 0.632 nan 8.370 nan 0.000 0.509 285 K N -2.044 118.371 120.400 0.024 0.000 2.685 285 K HA 0.516 4.841 4.320 0.009 0.000 0.290 285 K C -1.695 174.916 176.600 0.018 0.000 1.018 285 K CA -0.823 55.528 56.287 0.106 0.000 0.860 285 K CB 0.983 33.553 32.500 0.118 0.000 1.498 285 K HN -0.185 nan 8.250 nan 0.000 0.390 286 S N 1.172 116.904 115.700 0.053 0.000 2.561 286 S HA 0.658 5.134 4.470 0.009 0.000 0.303 286 S C -0.523 174.094 174.600 0.028 0.000 1.110 286 S CA -0.835 57.381 58.200 0.026 0.000 1.034 286 S CB 0.485 63.720 63.200 0.058 0.000 1.010 286 S HN 0.573 nan 8.310 nan 0.000 0.482 287 I N -0.606 119.958 120.570 -0.009 0.000 3.042 287 I HA 0.805 4.981 4.170 0.009 0.000 0.310 287 I C -1.235 174.947 176.117 0.109 0.000 1.117 287 I CA -1.310 60.017 61.300 0.045 0.000 1.003 287 I CB 1.838 39.792 38.000 -0.077 0.000 1.228 287 I HN 0.241 nan 8.210 nan 0.000 0.443 288 V N 2.397 122.438 119.914 0.213 0.000 2.347 288 V HA 0.398 4.524 4.120 0.009 0.000 0.280 288 V C -1.009 175.239 176.094 0.257 0.000 1.021 288 V CA 0.050 62.491 62.300 0.235 0.000 0.847 288 V CB 0.921 32.897 31.823 0.256 0.000 0.990 288 V HN 0.748 nan 8.190 nan 0.000 0.444 289 D N 2.973 123.475 120.400 0.170 0.000 2.421 289 D HA 0.226 4.871 4.640 0.009 0.000 0.254 289 D C 1.009 177.364 176.300 0.091 0.000 1.238 289 D CA -0.171 53.905 54.000 0.126 0.000 0.919 289 D CB 1.902 42.743 40.800 0.069 0.000 1.152 289 D HN 0.471 nan 8.370 nan 0.000 0.552 290 S N 1.336 117.081 115.700 0.074 0.000 2.555 290 S HA 0.059 4.535 4.470 0.009 0.000 0.230 290 S C 1.683 176.299 174.600 0.026 0.000 0.978 290 S CA 0.400 58.630 58.200 0.052 0.000 0.934 290 S CB 0.178 63.382 63.200 0.007 0.000 0.766 290 S HN 0.391 nan 8.310 nan 0.000 0.533 291 G N 0.331 109.130 108.800 -0.002 0.000 3.141 291 G HA2 0.323 4.288 3.960 0.009 0.000 0.218 291 G HA3 0.323 4.288 3.960 0.009 0.000 0.218 291 G C 0.033 174.914 174.900 -0.032 0.000 1.170 291 G CA -0.120 44.952 45.100 -0.047 0.000 0.769 291 G HN 0.468 nan 8.290 nan 0.000 0.546 292 T N -0.259 114.297 114.554 0.003 0.000 2.841 292 T HA 0.377 4.732 4.350 0.009 0.000 0.283 292 T C 1.207 175.927 174.700 0.034 0.000 1.000 292 T CA -0.379 61.724 62.100 0.005 0.000 0.977 292 T CB 2.087 70.951 68.868 -0.005 0.000 0.979 292 T HN -0.059 nan 8.240 nan 0.000 0.446 293 T N 2.811 117.384 114.554 0.032 0.000 2.732 293 T HA -0.006 4.349 4.350 0.009 0.000 0.261 293 T C 1.073 175.798 174.700 0.041 0.000 1.040 293 T CA 0.964 63.092 62.100 0.047 0.000 1.145 293 T CB -0.097 68.794 68.868 0.038 0.000 0.866 293 T HN 0.418 nan 8.240 nan 0.000 0.427 294 N N 1.264 119.971 118.700 0.012 0.000 2.408 294 N HA 0.363 5.109 4.740 0.009 0.000 0.260 294 N C -0.698 174.810 175.510 -0.004 0.000 1.242 294 N CA -0.701 52.343 53.050 -0.010 0.000 0.959 294 N CB 0.325 38.782 38.487 -0.049 0.000 1.201 294 N HN 0.107 nan 8.380 nan 0.000 0.511 295 L N 1.267 122.480 121.223 -0.018 0.000 2.278 295 L HA 0.332 4.678 4.340 0.009 0.000 0.287 295 L C -0.282 176.573 176.870 -0.026 0.000 1.072 295 L CA -0.134 54.703 54.840 -0.006 0.000 0.819 295 L CB -0.083 41.970 42.059 -0.010 0.000 1.176 295 L HN 0.461 nan 8.230 nan 0.000 0.435 296 R N 5.844 126.332 120.500 -0.020 0.000 2.599 296 R HA 0.769 5.114 4.340 0.009 0.000 0.295 296 R C -1.411 174.887 176.300 -0.003 0.000 0.963 296 R CA -0.944 55.136 56.100 -0.032 0.000 0.883 296 R CB 1.327 31.583 30.300 -0.073 0.000 1.171 296 R HN 0.570 nan 8.270 nan 0.000 0.450 297 L N 2.264 123.511 121.223 0.040 0.000 2.354 297 L HA 0.541 4.886 4.340 0.009 0.000 0.269 297 L C -2.382 174.538 176.870 0.084 0.000 1.005 297 L CA -2.936 51.959 54.840 0.093 0.000 0.819 297 L CB 2.192 44.365 42.059 0.190 0.000 1.311 297 L HN 0.288 nan 8.230 nan 0.000 0.423 298 P HA -0.032 nan 4.420 nan 0.000 0.265 298 P C 0.327 177.708 177.300 0.135 0.000 1.187 298 P CA 0.018 63.165 63.100 0.079 0.000 0.766 298 P CB 0.646 32.421 31.700 0.125 0.000 0.820 299 K N 3.732 124.195 120.400 0.105 0.000 2.066 299 K HA -0.304 4.021 4.320 0.009 0.000 0.221 299 K C 1.431 178.141 176.600 0.184 0.000 1.056 299 K CA 2.179 58.549 56.287 0.138 0.000 0.950 299 K CB -0.167 32.391 32.500 0.097 0.000 0.726 299 K HN 0.312 nan 8.250 nan 0.000 0.456 300 K N -0.167 120.315 120.400 0.136 0.000 2.147 300 K HA -0.097 4.229 4.320 0.009 0.000 0.205 300 K C 1.993 178.659 176.600 0.109 0.000 1.049 300 K CA 1.363 57.708 56.287 0.098 0.000 0.936 300 K CB 0.084 32.612 32.500 0.047 0.000 0.722 300 K HN 0.051 nan 8.250 nan 0.000 0.446 301 V N 0.684 120.689 119.914 0.153 0.000 2.488 301 V HA -0.185 3.940 4.120 0.009 0.000 0.246 301 V C 1.856 178.046 176.094 0.161 0.000 1.046 301 V CA 1.299 63.704 62.300 0.175 0.000 1.053 301 V CB -0.452 31.516 31.823 0.242 0.000 0.679 301 V HN 0.211 nan 8.190 nan 0.000 0.458 302 F N 1.552 121.537 119.950 0.060 0.000 2.134 302 F HA -0.172 4.361 4.527 0.009 0.000 0.299 302 F C 2.349 178.180 175.800 0.052 0.000 1.097 302 F CA 2.047 60.081 58.000 0.056 0.000 1.264 302 F CB -0.202 38.832 39.000 0.057 0.000 1.001 302 F HN 0.202 nan 8.300 nan 0.000 0.479 303 E N 0.114 120.357 120.200 0.072 0.000 2.077 303 E HA -0.197 4.158 4.350 0.009 0.000 0.193 303 E C 2.334 178.860 176.600 -0.122 0.000 0.989 303 E CA 1.067 57.439 56.400 -0.046 0.000 0.800 303 E CB -0.404 29.334 29.700 0.065 0.000 0.746 303 E HN 0.512 nan 8.360 nan 0.000 0.452 304 A N 1.212 123.996 122.820 -0.059 0.000 1.929 304 A HA 0.033 4.359 4.320 0.009 0.000 0.216 304 A C 2.326 179.850 177.584 -0.099 0.000 1.176 304 A CA 1.324 53.325 52.037 -0.059 0.000 0.628 304 A CB -0.380 18.620 19.000 -0.001 0.000 0.816 304 A HN 0.274 nan 8.150 nan 0.000 0.444 305 A N -0.477 122.276 122.820 -0.113 0.000 1.898 305 A HA 0.042 4.367 4.320 0.009 0.000 0.216 305 A C 2.161 179.620 177.584 -0.209 0.000 1.181 305 A CA 1.644 53.605 52.037 -0.126 0.000 0.620 305 A CB -0.842 18.103 19.000 -0.091 0.000 0.819 305 A HN 0.357 nan 8.150 nan 0.000 0.442 306 V N 0.336 120.024 119.914 -0.376 0.000 2.490 306 V HA -0.241 3.884 4.120 0.009 0.000 0.250 306 V C 2.496 178.308 176.094 -0.471 0.000 1.061 306 V CA 2.287 64.305 62.300 -0.470 0.000 1.064 306 V CB -0.625 30.799 31.823 -0.666 0.000 0.670 306 V HN 0.678 nan 8.190 nan 0.000 0.461 307 K N -0.177 120.023 120.400 -0.334 0.000 2.097 307 K HA -0.163 4.162 4.320 0.009 0.000 0.205 307 K C 2.442 178.912 176.600 -0.216 0.000 1.050 307 K CA 1.577 57.701 56.287 -0.271 0.000 0.938 307 K CB -0.182 32.213 32.500 -0.175 0.000 0.718 307 K HN 0.401 nan 8.250 nan 0.000 0.442 308 S N 0.398 115.999 115.700 -0.164 0.000 2.387 308 S HA -0.002 4.474 4.470 0.009 0.000 0.226 308 S C 1.832 176.381 174.600 -0.084 0.000 1.026 308 S CA 0.655 58.795 58.200 -0.100 0.000 0.972 308 S CB -0.136 63.027 63.200 -0.062 0.000 0.814 308 S HN 0.327 nan 8.310 nan 0.000 0.477 309 I N 0.990 121.496 120.570 -0.107 0.000 2.315 309 I HA -0.119 4.056 4.170 0.009 0.000 0.248 309 I C 2.499 178.580 176.117 -0.060 0.000 1.117 309 I CA 1.006 62.307 61.300 0.001 0.000 1.404 309 I CB -0.203 37.861 38.000 0.106 0.000 1.071 309 I HN 0.232 nan 8.210 nan 0.000 0.419 310 K N 0.967 121.149 120.400 -0.364 0.000 2.057 310 K HA -0.105 4.221 4.320 0.009 0.000 0.206 310 K C 2.293 178.830 176.600 -0.105 0.000 1.050 310 K CA 1.462 57.533 56.287 -0.359 0.000 0.935 310 K CB -0.225 31.917 32.500 -0.596 0.000 0.715 310 K HN 0.281 nan 8.250 nan 0.000 0.439 311 A N 1.337 124.089 122.820 -0.113 0.000 1.933 311 A HA -0.094 4.231 4.320 0.009 0.000 0.218 311 A C 2.298 179.870 177.584 -0.020 0.000 1.175 311 A CA 1.795 53.797 52.037 -0.058 0.000 0.628 311 A CB -0.550 18.413 19.000 -0.062 0.000 0.814 311 A HN 0.337 nan 8.150 nan 0.000 0.444 312 A N -0.003 122.817 122.820 -0.000 0.000 2.014 312 A HA 0.038 4.363 4.320 0.009 0.000 0.218 312 A C 2.135 179.729 177.584 0.018 0.000 1.163 312 A CA 1.796 53.848 52.037 0.026 0.000 0.652 312 A CB -0.546 18.494 19.000 0.067 0.000 0.808 312 A HN 0.993 nan 8.150 nan 0.000 0.449 313 S N -0.186 115.526 115.700 0.021 0.000 2.582 313 S HA 0.076 4.551 4.470 0.009 0.000 0.234 313 S C 1.361 175.982 174.600 0.036 0.000 0.961 313 S CA 0.608 58.781 58.200 -0.044 0.000 0.953 313 S CB -0.453 62.654 63.200 -0.155 0.000 0.800 313 S HN 0.749 nan 8.310 nan 0.000 0.471 314 S N 1.877 117.592 115.700 0.025 0.000 2.493 314 S HA -0.161 4.314 4.470 0.009 0.000 0.243 314 S C 1.796 176.388 174.600 -0.013 0.000 0.991 314 S CA 1.322 59.533 58.200 0.018 0.000 0.957 314 S CB -1.486 61.711 63.200 -0.005 0.000 0.756 314 S HN 0.776 nan 8.310 nan 0.000 0.521 315 T N -1.582 112.956 114.554 -0.027 0.000 3.113 315 T HA 0.186 4.541 4.350 0.009 0.000 0.263 315 T C 0.338 174.994 174.700 -0.074 0.000 1.143 315 T CA 0.280 62.354 62.100 -0.043 0.000 1.090 315 T CB -0.297 68.548 68.868 -0.038 0.000 0.922 315 T HN 0.573 nan 8.240 nan 0.000 0.521 316 E N 0.448 120.584 120.200 -0.107 0.000 2.275 316 E HA 0.497 4.852 4.350 0.009 0.000 0.270 316 E C -1.360 174.973 176.600 -0.445 0.000 0.882 316 E CA -0.989 55.239 56.400 -0.286 0.000 0.758 316 E CB 1.813 31.329 29.700 -0.307 0.000 1.195 316 E HN -0.017 nan 8.360 nan 0.000 0.419 317 K N 3.032 123.150 120.400 -0.470 0.000 2.211 317 K HA 0.384 4.710 4.320 0.009 0.000 0.275 317 K C -1.712 174.572 176.600 -0.526 0.000 1.024 317 K CA -0.145 55.959 56.287 -0.305 0.000 0.887 317 K CB 0.277 32.695 32.500 -0.136 0.000 1.084 317 K HN 0.241 nan 8.250 nan 0.000 0.463 318 F N 5.552 125.584 119.950 0.136 0.000 2.480 318 F HA 0.447 4.979 4.527 0.009 0.000 0.329 318 F C -1.652 174.232 175.800 0.139 0.000 1.091 318 F CA -2.264 55.725 58.000 -0.019 0.000 0.972 318 F CB 1.361 40.150 39.000 -0.351 0.000 1.150 318 F HN 0.506 nan 8.300 nan 0.000 0.467 319 P HA -0.012 nan 4.420 nan 0.000 0.267 319 P C -0.018 177.472 177.300 0.316 0.000 1.200 319 P CA 0.013 63.236 63.100 0.205 0.000 0.772 319 P CB 1.047 32.818 31.700 0.118 0.000 0.855 320 D N 2.383 122.960 120.400 0.296 0.000 2.228 320 D HA -0.125 4.520 4.640 0.009 0.000 0.203 320 D C 2.135 178.607 176.300 0.287 0.000 0.988 320 D CA 1.777 55.981 54.000 0.339 0.000 0.864 320 D CB -0.725 40.211 40.800 0.227 0.000 0.928 320 D HN 0.628 nan 8.370 nan 0.000 0.469 321 G N 0.063 108.990 108.800 0.211 0.000 2.448 321 G HA2 -0.257 3.708 3.960 0.009 0.000 0.219 321 G HA3 -0.257 3.708 3.960 0.009 0.000 0.219 321 G C 1.387 176.392 174.900 0.175 0.000 1.127 321 G CA 0.187 45.390 45.100 0.171 0.000 0.766 321 G HN 0.266 nan 8.290 nan 0.000 0.552 322 F N 0.272 120.220 119.950 -0.004 0.000 2.128 322 F HA 0.070 4.603 4.527 0.009 0.000 0.295 322 F C 2.161 177.874 175.800 -0.146 0.000 1.100 322 F CA 0.886 58.795 58.000 -0.153 0.000 1.260 322 F CB -0.316 38.455 39.000 -0.382 0.000 1.009 322 F HN 0.201 nan 8.300 nan 0.000 0.476 323 W N 0.563 121.830 121.300 -0.055 0.000 2.525 323 W HA 0.008 4.674 4.660 0.009 0.000 0.259 323 W C 1.719 178.328 176.519 0.150 0.000 1.253 323 W CA 0.327 57.542 57.345 -0.216 0.000 1.262 323 W CB -0.404 29.001 29.460 -0.092 0.000 1.122 323 W HN 0.009 nan 8.180 nan 0.000 0.607 324 L N 0.317 121.725 121.223 0.309 0.000 2.591 324 L HA 0.243 4.588 4.340 0.009 0.000 0.228 324 L C 1.918 178.903 176.870 0.192 0.000 1.133 324 L CA 0.638 55.643 54.840 0.276 0.000 0.880 324 L CB -0.832 41.344 42.059 0.197 0.000 1.033 324 L HN 0.237 nan 8.230 nan 0.000 0.450 325 G N 0.445 109.340 108.800 0.157 0.000 2.168 325 G HA2 -0.309 3.657 3.960 0.009 0.000 0.257 325 G HA3 -0.309 3.657 3.960 0.009 0.000 0.257 325 G C 0.718 175.656 174.900 0.065 0.000 0.997 325 G CA 0.738 45.893 45.100 0.091 0.000 0.708 325 G HN 0.525 nan 8.290 nan 0.000 0.520 326 E N -0.584 119.662 120.200 0.077 0.000 2.307 326 E HA 0.084 4.439 4.350 0.009 0.000 0.195 326 E C 1.280 177.928 176.600 0.080 0.000 0.975 326 E CA 0.837 57.281 56.400 0.073 0.000 0.878 326 E CB 0.163 29.909 29.700 0.077 0.000 0.845 326 E HN 0.847 nan 8.360 nan 0.000 0.488 327 Q N 1.323 121.185 119.800 0.103 0.000 2.365 327 Q HA 0.437 4.782 4.340 0.009 0.000 0.269 327 Q C -0.605 175.497 176.000 0.170 0.000 1.061 327 Q CA -1.189 54.682 55.803 0.113 0.000 0.816 327 Q CB 1.566 30.366 28.738 0.103 0.000 1.325 327 Q HN -0.042 nan 8.270 nan 0.000 0.446 328 L N 0.616 121.913 121.223 0.123 0.000 2.453 328 L HA 0.708 5.054 4.340 0.009 0.000 0.261 328 L C -0.193 176.711 176.870 0.057 0.000 1.179 328 L CA -0.609 54.312 54.840 0.134 0.000 0.813 328 L CB 0.783 42.883 42.059 0.069 0.000 1.110 328 L HN 0.539 nan 8.230 nan 0.000 0.466 329 V N -1.565 118.343 119.914 -0.010 0.000 2.680 329 V HA 0.819 4.944 4.120 0.009 0.000 0.309 329 V C -0.359 175.521 176.094 -0.356 0.000 1.052 329 V CA -0.580 61.529 62.300 -0.318 0.000 0.908 329 V CB 1.013 32.428 31.823 -0.680 0.000 1.001 329 V HN 1.059 nan 8.190 nan 0.000 0.431 330 c N 4.100 122.414 118.600 -0.476 0.000 2.634 330 c HA 0.795 5.371 4.570 0.009 0.000 0.313 330 c C -0.714 173.124 174.090 -0.419 0.000 1.198 330 c CA -0.455 55.702 56.329 -0.287 0.000 1.605 330 c CB 1.532 43.962 42.510 -0.134 0.000 2.196 330 c HN 0.985 nan 8.230 nan 0.000 0.486 331 W N 0.997 122.321 121.300 0.041 0.000 2.950 331 W HA 0.415 5.080 4.660 0.009 0.000 0.340 331 W C -0.160 176.369 176.519 0.017 0.000 1.139 331 W CA -0.457 56.902 57.345 0.023 0.000 1.188 331 W CB 1.215 30.684 29.460 0.016 0.000 1.426 331 W HN 0.720 nan 8.180 nan 0.000 0.531 332 Q N 1.674 121.619 119.800 0.242 0.000 2.304 332 Q HA 0.257 4.602 4.340 0.009 0.000 0.301 332 Q C 0.445 176.528 176.000 0.140 0.000 1.063 332 Q CA 0.174 56.060 55.803 0.139 0.000 0.947 332 Q CB 0.834 29.634 28.738 0.104 0.000 1.201 332 Q HN 0.468 nan 8.270 nan 0.000 0.389 333 A N 3.388 126.266 122.820 0.096 0.000 2.592 333 A HA 0.216 4.541 4.320 0.009 0.000 0.250 333 A C 1.285 178.919 177.584 0.083 0.000 1.017 333 A CA 0.936 53.023 52.037 0.083 0.000 0.794 333 A CB -1.017 18.011 19.000 0.046 0.000 0.917 333 A HN 1.459 nan 8.150 nan 0.000 0.515 334 G N 1.750 110.610 108.800 0.101 0.000 2.184 334 G HA2 -0.278 3.687 3.960 0.009 0.000 0.264 334 G HA3 -0.278 3.687 3.960 0.009 0.000 0.264 334 G C 0.900 175.843 174.900 0.073 0.000 0.975 334 G CA 1.336 46.493 45.100 0.095 0.000 0.642 334 G HN 2.231 nan 8.290 nan 0.000 0.536 335 T N -1.451 113.134 114.554 0.051 0.000 3.145 335 T HA 0.405 4.760 4.350 0.009 0.000 0.255 335 T C 0.902 175.453 174.700 -0.249 0.000 1.039 335 T CA 0.897 62.983 62.100 -0.024 0.000 0.928 335 T CB 0.215 69.104 68.868 0.035 0.000 1.029 335 T HN 0.384 nan 8.240 nan 0.000 0.554 336 T N 6.010 120.344 114.554 -0.366 0.000 2.800 336 T HA 0.127 4.482 4.350 0.009 0.000 0.283 336 T C -2.072 171.981 174.700 -1.079 0.000 0.999 336 T CA -0.458 61.003 62.100 -1.065 0.000 1.176 336 T CB 0.587 68.719 68.868 -1.226 0.000 0.973 336 T HN 0.274 nan 8.240 nan 0.000 0.519 337 P HA 0.117 nan 4.420 nan 0.000 0.220 337 P C 0.293 177.432 177.300 -0.268 0.000 1.806 337 P CA -0.391 62.401 63.100 -0.513 0.000 0.976 337 P CB -0.299 31.172 31.700 -0.381 0.000 1.952 338 W N 2.254 123.480 121.300 -0.122 0.000 2.305 338 W HA -0.289 4.376 4.660 0.009 0.000 0.308 338 W C 2.121 178.699 176.519 0.098 0.000 1.226 338 W CA 1.615 58.946 57.345 -0.023 0.000 1.253 338 W CB -1.476 27.955 29.460 -0.049 0.000 1.146 338 W HN 0.304 nan 8.180 nan 0.000 0.507 339 N N 1.570 120.433 118.700 0.272 0.000 2.443 339 N HA -0.185 4.560 4.740 0.009 0.000 0.184 339 N C 1.373 176.953 175.510 0.116 0.000 1.037 339 N CA 1.904 55.055 53.050 0.169 0.000 0.896 339 N CB -0.976 37.550 38.487 0.066 0.000 0.959 339 N HN 0.435 nan 8.380 nan 0.000 0.442 340 I N -4.426 116.191 120.570 0.079 0.000 3.419 340 I HA 0.270 4.446 4.170 0.009 0.000 0.286 340 I C -0.447 175.640 176.117 -0.050 0.000 1.268 340 I CA -0.244 61.039 61.300 -0.029 0.000 1.414 340 I CB -0.201 37.719 38.000 -0.133 0.000 1.074 340 I HN -0.168 nan 8.210 nan 0.000 0.457 341 F N 4.054 124.101 119.950 0.161 0.000 2.394 341 F HA 0.520 5.053 4.527 0.009 0.000 0.340 341 F C -1.967 173.989 175.800 0.258 0.000 1.105 341 F CA -2.603 55.550 58.000 0.255 0.000 1.124 341 F CB 0.578 39.735 39.000 0.262 0.000 1.145 341 F HN -0.126 nan 8.300 nan 0.000 0.505 342 P HA 0.192 nan 4.420 nan 0.000 0.276 342 P C -0.784 176.753 177.300 0.395 0.000 1.244 342 P CA -0.270 63.031 63.100 0.334 0.000 0.801 342 P CB 1.578 33.425 31.700 0.245 0.000 1.006 343 V N -0.076 119.997 119.914 0.266 0.000 2.904 343 V HA 0.497 4.622 4.120 0.009 0.000 0.305 343 V C 0.134 176.353 176.094 0.208 0.000 1.067 343 V CA -0.591 61.860 62.300 0.251 0.000 1.044 343 V CB 0.432 32.349 31.823 0.157 0.000 1.050 343 V HN 0.311 nan 8.190 nan 0.000 0.475 344 I N 2.502 123.189 120.570 0.194 0.000 2.436 344 I HA 0.459 4.635 4.170 0.009 0.000 0.289 344 I C -0.139 176.001 176.117 0.038 0.000 1.010 344 I CA -0.146 61.208 61.300 0.091 0.000 1.098 344 I CB 2.002 40.034 38.000 0.054 0.000 1.266 344 I HN 0.697 nan 8.210 nan 0.000 0.434 345 S N 7.079 122.770 115.700 -0.017 0.000 2.449 345 S HA 0.634 5.110 4.470 0.009 0.000 0.310 345 S C -0.457 174.064 174.600 -0.132 0.000 1.096 345 S CA -0.609 57.532 58.200 -0.099 0.000 1.095 345 S CB 1.340 64.469 63.200 -0.117 0.000 1.007 345 S HN 0.355 nan 8.310 nan 0.000 0.474 346 L N 3.741 124.819 121.223 -0.241 0.000 2.305 346 L HA 0.488 4.833 4.340 0.009 0.000 0.284 346 L C -1.302 175.343 176.870 -0.375 0.000 1.013 346 L CA -0.783 53.898 54.840 -0.264 0.000 0.819 346 L CB 0.737 42.617 42.059 -0.298 0.000 1.227 346 L HN 0.607 nan 8.230 nan 0.000 0.417 347 Y N 3.931 123.983 120.300 -0.413 0.000 2.313 347 Y HA 0.500 5.055 4.550 0.009 0.000 0.332 347 Y C 0.107 175.720 175.900 -0.477 0.000 1.071 347 Y CA -0.299 57.529 58.100 -0.453 0.000 1.169 347 Y CB 1.149 39.389 38.460 -0.366 0.000 1.192 347 Y HN 0.364 nan 8.280 nan 0.000 0.487 348 L N 4.114 124.972 121.223 -0.608 0.000 2.346 348 L HA 0.476 4.821 4.340 0.009 0.000 0.274 348 L C -0.002 176.637 176.870 -0.384 0.000 1.007 348 L CA -1.091 53.404 54.840 -0.575 0.000 0.818 348 L CB 1.817 43.346 42.059 -0.884 0.000 1.284 348 L HN 0.610 nan 8.230 nan 0.000 0.424 349 M N 1.704 121.237 119.600 -0.111 0.000 2.261 349 M HA 0.136 4.621 4.480 0.009 0.000 0.350 349 M C 0.517 176.924 176.300 0.178 0.000 1.343 349 M CA 0.434 55.760 55.300 0.044 0.000 1.003 349 M CB 0.500 33.147 32.600 0.077 0.000 1.848 349 M HN 0.739 nan 8.290 nan 0.000 0.456 350 G N 3.470 112.431 108.800 0.269 0.000 2.535 350 G HA2 0.224 4.190 3.960 0.009 0.000 0.303 350 G HA3 0.224 4.190 3.960 0.009 0.000 0.303 350 G C -0.035 175.041 174.900 0.293 0.000 1.237 350 G CA -0.462 44.899 45.100 0.434 0.000 0.986 350 G HN 0.897 nan 8.290 nan 0.000 0.494 351 E N -1.565 118.795 120.200 0.267 0.000 2.442 351 E HA 0.065 4.421 4.350 0.009 0.000 0.195 351 E C 0.235 176.909 176.600 0.122 0.000 1.030 351 E CA -0.014 56.484 56.400 0.163 0.000 0.869 351 E CB 0.535 30.300 29.700 0.108 0.000 0.857 351 E HN 0.075 nan 8.360 nan 0.000 0.505 352 V N 1.999 122.000 119.914 0.144 0.000 2.439 352 V HA 0.073 4.198 4.120 0.009 0.000 0.282 352 V C 0.391 176.551 176.094 0.110 0.000 1.039 352 V CA -0.595 61.771 62.300 0.110 0.000 0.913 352 V CB 1.604 33.495 31.823 0.114 0.000 0.983 352 V HN 0.063 nan 8.190 nan 0.000 0.460 353 T N 5.586 120.189 114.554 0.081 0.000 2.891 353 T HA -0.036 4.319 4.350 0.009 0.000 0.296 353 T C 1.038 175.787 174.700 0.080 0.000 1.025 353 T CA 0.601 62.745 62.100 0.073 0.000 1.149 353 T CB -0.305 68.595 68.868 0.053 0.000 1.007 353 T HN 0.866 nan 8.240 nan 0.000 0.528 354 N N 0.638 119.385 118.700 0.080 0.000 2.753 354 N HA -0.175 4.570 4.740 0.009 0.000 0.251 354 N C -0.048 175.527 175.510 0.107 0.000 1.097 354 N CA 1.077 54.175 53.050 0.081 0.000 0.786 354 N CB -0.688 37.838 38.487 0.064 0.000 1.137 354 N HN 0.862 nan 8.380 nan 0.000 0.566 355 Q N 0.679 120.560 119.800 0.136 0.000 2.337 355 Q HA 0.563 4.908 4.340 0.009 0.000 0.266 355 Q C -0.513 175.621 176.000 0.224 0.000 1.023 355 Q CA -0.479 55.432 55.803 0.181 0.000 0.829 355 Q CB 1.479 30.334 28.738 0.196 0.000 1.306 355 Q HN 0.291 nan 8.270 nan 0.000 0.449 356 S N 2.581 118.433 115.700 0.253 0.000 2.704 356 S HA 0.871 5.346 4.470 0.009 0.000 0.296 356 S C -0.838 173.951 174.600 0.315 0.000 1.138 356 S CA -0.717 57.631 58.200 0.246 0.000 0.875 356 S CB 1.208 64.517 63.200 0.181 0.000 1.151 356 S HN 0.613 nan 8.310 nan 0.000 0.500 357 F N -1.278 118.703 119.950 0.052 0.000 2.664 357 F HA 0.885 5.417 4.527 0.008 0.000 0.317 357 F C -0.750 174.872 175.800 -0.296 0.000 1.108 357 F CA -1.307 56.575 58.000 -0.198 0.000 0.957 357 F CB 1.353 39.996 39.000 -0.594 0.000 1.365 357 F HN 0.956 nan 8.300 nan 0.000 0.475 358 R N 1.927 122.214 120.500 -0.356 0.000 2.744 358 R HA 0.846 5.192 4.340 0.009 0.000 0.279 358 R C -1.575 174.473 176.300 -0.420 0.000 0.977 358 R CA -0.960 54.703 56.100 -0.728 0.000 0.906 358 R CB 2.514 32.022 30.300 -1.320 0.000 1.197 358 R HN 0.997 nan 8.270 nan 0.000 0.463 359 I N -0.817 119.457 120.570 -0.495 0.000 2.474 359 I HA 0.548 4.724 4.170 0.009 0.000 0.294 359 I C -1.119 174.892 176.117 -0.176 0.000 1.005 359 I CA -0.724 60.342 61.300 -0.390 0.000 1.113 359 I CB 2.602 40.065 38.000 -0.894 0.000 1.289 359 I HN 0.526 nan 8.210 nan 0.000 0.436 360 T N 7.410 122.008 114.554 0.074 0.000 2.812 360 T HA 0.629 4.984 4.350 0.009 0.000 0.282 360 T C -0.157 174.671 174.700 0.213 0.000 0.990 360 T CA -0.442 61.715 62.100 0.095 0.000 0.960 360 T CB 1.451 70.338 68.868 0.032 0.000 0.948 360 T HN 0.649 nan 8.240 nan 0.000 0.438 361 I N 0.856 121.543 120.570 0.194 0.000 2.648 361 I HA 0.727 4.902 4.170 0.009 0.000 0.304 361 I C -0.877 175.338 176.117 0.163 0.000 1.009 361 I CA -1.347 60.048 61.300 0.159 0.000 1.114 361 I CB 1.290 39.419 38.000 0.216 0.000 1.293 361 I HN 0.409 nan 8.210 nan 0.000 0.449 362 L N 3.314 124.581 121.223 0.073 0.000 2.365 362 L HA 0.522 4.867 4.340 0.009 0.000 0.267 362 L C -1.509 175.245 176.870 -0.194 0.000 1.033 362 L CA -1.744 53.109 54.840 0.021 0.000 0.802 362 L CB 1.262 43.296 42.059 -0.042 0.000 1.267 362 L HN 0.442 nan 8.230 nan 0.000 0.457 363 P HA -0.141 nan 4.420 nan 0.000 0.225 363 P C 0.769 177.779 177.300 -0.483 0.000 1.148 363 P CA 0.993 63.513 63.100 -0.967 0.000 0.779 363 P CB 0.290 31.768 31.700 -0.370 0.000 0.780 364 Q N -0.415 119.113 119.800 -0.452 0.000 2.364 364 Q HA -0.137 4.208 4.340 0.009 0.000 0.209 364 Q C 2.056 177.922 176.000 -0.223 0.000 0.977 364 Q CA 1.421 56.890 55.803 -0.557 0.000 0.885 364 Q CB -0.514 27.801 28.738 -0.704 0.000 0.941 364 Q HN 0.312 nan 8.270 nan 0.000 0.464 365 Q N -1.808 117.890 119.800 -0.170 0.000 2.304 365 Q HA 0.009 4.354 4.340 0.009 0.000 0.204 365 Q C 1.181 177.204 176.000 0.039 0.000 0.936 365 Q CA 0.850 56.631 55.803 -0.036 0.000 0.878 365 Q CB -0.062 28.684 28.738 0.014 0.000 0.983 365 Q HN 0.673 nan 8.270 nan 0.000 0.516 366 Y N -1.228 119.095 120.300 0.039 0.000 2.490 366 Y HA 0.405 4.960 4.550 0.009 0.000 0.281 366 Y C -0.222 175.686 175.900 0.014 0.000 1.174 366 Y CA -0.303 57.799 58.100 0.003 0.000 1.295 366 Y CB -0.112 38.340 38.460 -0.012 0.000 1.062 366 Y HN -0.168 nan 8.280 nan 0.000 0.522 367 L N 2.951 124.181 121.223 0.011 0.000 2.298 367 L HA 0.457 4.802 4.340 0.009 0.000 0.284 367 L C -0.076 176.951 176.870 0.262 0.000 1.013 367 L CA -0.730 54.178 54.840 0.115 0.000 0.824 367 L CB 1.577 43.546 42.059 -0.150 0.000 1.221 367 L HN 0.087 nan 8.230 nan 0.000 0.418 368 R N 5.151 125.821 120.500 0.283 0.000 2.202 368 R HA 0.361 4.706 4.340 0.009 0.000 0.334 368 R C -2.442 174.035 176.300 0.295 0.000 1.036 368 R CA -1.572 54.678 56.100 0.250 0.000 0.878 368 R CB 1.118 31.504 30.300 0.143 0.000 1.067 368 R HN 0.229 nan 8.270 nan 0.000 0.457 369 P HA -0.068 nan 4.420 nan 0.000 0.263 369 P C -1.128 176.163 177.300 -0.016 0.000 1.195 369 P CA -0.021 63.093 63.100 0.024 0.000 0.762 369 P CB 0.821 32.558 31.700 0.063 0.000 0.799 370 V N 0.190 120.052 119.914 -0.087 0.000 2.971 370 V HA 0.594 4.719 4.120 0.009 0.000 0.309 370 V C -0.424 175.635 176.094 -0.058 0.000 1.130 370 V CA -1.439 60.840 62.300 -0.036 0.000 0.964 370 V CB 2.146 33.972 31.823 0.005 0.000 1.029 370 V HN 0.226 nan 8.190 nan 0.000 0.427 371 E N 2.241 122.424 120.200 -0.028 0.000 2.344 371 E HA 0.227 4.582 4.350 0.009 0.000 0.270 371 E C -0.270 176.315 176.600 -0.025 0.000 1.021 371 E CA 0.210 56.596 56.400 -0.024 0.000 0.887 371 E CB 0.931 30.626 29.700 -0.010 0.000 0.997 371 E HN 0.944 nan 8.360 nan 0.000 0.429 372 D N 2.799 123.182 120.400 -0.029 0.000 2.455 372 D HA -0.067 4.578 4.640 0.009 0.000 0.241 372 D C 0.660 176.951 176.300 -0.016 0.000 1.138 372 D CA -0.008 53.976 54.000 -0.025 0.000 0.877 372 D CB 0.956 41.740 40.800 -0.026 0.000 1.187 372 D HN 0.289 nan 8.370 nan 0.000 0.451 373 V N 3.206 123.112 119.914 -0.013 0.000 3.099 373 V HA -0.154 3.971 4.120 0.009 0.000 0.269 373 V C 1.701 177.789 176.094 -0.010 0.000 1.150 373 V CA 1.990 64.285 62.300 -0.009 0.000 1.165 373 V CB -1.037 30.783 31.823 -0.005 0.000 0.756 373 V HN 0.696 nan 8.190 nan 0.000 0.527 374 A N -0.742 122.071 122.820 -0.012 0.000 2.508 374 A HA 0.305 4.630 4.320 0.009 0.000 0.257 374 A C 1.512 179.089 177.584 -0.010 0.000 1.226 374 A CA 0.868 52.898 52.037 -0.011 0.000 0.947 374 A CB -0.114 18.879 19.000 -0.012 0.000 1.079 374 A HN 0.851 nan 8.150 nan 0.000 0.531 375 T N -1.712 112.835 114.554 -0.011 0.000 6.478 375 T HA -0.312 4.043 4.350 0.009 0.000 0.314 375 T C 0.918 175.613 174.700 -0.009 0.000 1.477 375 T CA 1.341 63.435 62.100 -0.010 0.000 2.503 375 T CB -2.995 65.868 68.868 -0.008 0.000 2.322 375 T HN 1.844 nan 8.240 nan 0.000 1.095 376 S N 0.882 116.577 115.700 -0.010 0.000 2.775 376 S HA 0.072 4.547 4.470 0.009 0.000 0.250 376 S C 1.049 175.646 174.600 -0.005 0.000 1.391 376 S CA 0.355 58.551 58.200 -0.007 0.000 0.972 376 S CB 0.197 63.393 63.200 -0.007 0.000 0.963 376 S HN 0.675 nan 8.310 nan 0.000 0.570 377 Q N 0.040 119.840 119.800 -0.000 0.000 2.247 377 Q HA 0.225 4.570 4.340 0.009 0.000 0.204 377 Q C -0.775 175.235 176.000 0.016 0.000 0.872 377 Q CA -0.246 55.559 55.803 0.003 0.000 0.951 377 Q CB 0.099 28.839 28.738 0.003 0.000 1.099 377 Q HN 0.571 nan 8.270 nan 0.000 0.501 378 D N 1.383 121.793 120.400 0.017 0.000 2.362 378 D HA 0.059 4.704 4.640 0.009 0.000 0.242 378 D C -0.523 175.798 176.300 0.035 0.000 1.132 378 D CA 0.311 54.334 54.000 0.038 0.000 0.907 378 D CB 0.723 41.535 40.800 0.021 0.000 1.195 378 D HN -0.084 nan 8.370 nan 0.000 0.429 379 D N 0.662 121.116 120.400 0.090 0.000 2.317 379 D HA 0.269 4.915 4.640 0.009 0.000 0.234 379 D C -0.486 175.816 176.300 0.002 0.000 1.112 379 D CA -0.183 53.844 54.000 0.045 0.000 0.840 379 D CB 0.606 41.525 40.800 0.198 0.000 1.078 379 D HN 0.177 nan 8.370 nan 0.000 0.486 380 c N 2.680 121.107 118.600 -0.288 0.000 2.614 380 c HA 0.721 5.296 4.570 0.009 0.000 0.320 380 c C -0.747 173.018 174.090 -0.542 0.000 1.200 380 c CA -0.792 55.400 56.329 -0.229 0.000 1.700 380 c CB 0.369 42.817 42.510 -0.103 0.000 2.275 380 c HN 0.553 nan 8.230 nan 0.000 0.492 381 Y N -0.446 119.932 120.300 0.131 0.000 2.638 381 Y HA 0.572 5.127 4.550 0.009 0.000 0.335 381 Y C -0.193 175.825 175.900 0.197 0.000 1.155 381 Y CA -1.032 57.169 58.100 0.168 0.000 1.046 381 Y CB 1.197 39.782 38.460 0.208 0.000 1.303 381 Y HN 0.452 nan 8.280 nan 0.000 0.460 382 K N 0.939 121.547 120.400 0.346 0.000 2.259 382 K HA 0.427 4.752 4.320 0.009 0.000 0.249 382 K C -1.510 175.215 176.600 0.209 0.000 0.942 382 K CA -0.954 55.482 56.287 0.249 0.000 0.816 382 K CB 1.927 34.510 32.500 0.139 0.000 1.155 382 K HN 0.528 nan 8.250 nan 0.000 0.428 383 F N 2.085 121.879 119.950 -0.260 0.000 2.502 383 F HA 0.139 4.671 4.527 0.009 0.000 0.371 383 F C 0.493 176.244 175.800 -0.082 0.000 1.083 383 F CA -0.490 57.289 58.000 -0.367 0.000 1.174 383 F CB 0.482 38.893 39.000 -0.982 0.000 1.096 383 F HN 0.621 nan 8.300 nan 0.000 0.545 384 A N 7.922 130.584 122.820 -0.263 0.000 2.640 384 A HA 0.391 4.717 4.320 0.009 0.000 0.282 384 A C 0.112 177.495 177.584 -0.334 0.000 1.357 384 A CA -0.205 51.711 52.037 -0.202 0.000 0.946 384 A CB -1.093 17.893 19.000 -0.022 0.000 1.065 384 A HN 0.614 nan 8.150 nan 0.000 0.541 385 I N 1.089 121.228 120.570 -0.719 0.000 2.436 385 I HA 0.411 4.586 4.170 0.009 0.000 0.289 385 I C -0.074 175.981 176.117 -0.103 0.000 1.010 385 I CA -0.411 60.618 61.300 -0.450 0.000 1.098 385 I CB 2.285 39.902 38.000 -0.638 0.000 1.266 385 I HN 0.291 nan 8.210 nan 0.000 0.434 386 S N 4.359 120.026 115.700 -0.056 0.000 2.618 386 S HA 0.428 4.903 4.470 0.009 0.000 0.277 386 S C -0.906 173.348 174.600 -0.576 0.000 1.138 386 S CA -0.905 57.115 58.200 -0.301 0.000 0.844 386 S CB 2.015 65.092 63.200 -0.205 0.000 1.127 386 S HN 0.658 nan 8.310 nan 0.000 0.474 387 Q N 0.688 119.848 119.800 -1.067 0.000 2.352 387 Q HA 0.477 4.823 4.340 0.009 0.000 0.260 387 Q C -0.567 175.252 176.000 -0.302 0.000 0.976 387 Q CA -0.053 55.310 55.803 -0.733 0.000 0.881 387 Q CB 0.772 29.086 28.738 -0.708 0.000 1.235 387 Q HN 0.764 nan 8.270 nan 0.000 0.419 388 S N 1.017 116.616 115.700 -0.168 0.000 2.548 388 S HA 0.388 4.863 4.470 0.009 0.000 0.286 388 S C -0.075 174.466 174.600 -0.098 0.000 1.098 388 S CA -0.188 57.941 58.200 -0.118 0.000 0.930 388 S CB 1.600 64.740 63.200 -0.100 0.000 1.070 388 S HN 0.716 nan 8.310 nan 0.000 0.480 389 S N 1.173 116.812 115.700 -0.102 0.000 2.559 389 S HA 0.122 4.597 4.470 0.009 0.000 0.226 389 S C 0.834 175.337 174.600 -0.161 0.000 1.000 389 S CA 0.432 58.568 58.200 -0.107 0.000 0.948 389 S CB -0.145 63.014 63.200 -0.068 0.000 0.870 389 S HN 0.886 nan 8.310 nan 0.000 0.497 390 T N -1.682 112.775 114.554 -0.161 0.000 3.252 390 T HA 0.618 4.973 4.350 0.009 0.000 0.286 390 T C 0.875 175.443 174.700 -0.220 0.000 1.013 390 T CA 0.088 62.076 62.100 -0.188 0.000 0.914 390 T CB -0.001 68.775 68.868 -0.152 0.000 1.131 390 T HN 1.250 nan 8.240 nan 0.000 0.529 391 G N 1.062 109.731 108.800 -0.218 0.000 2.655 391 G HA2 -0.034 3.931 3.960 0.009 0.000 0.680 391 G HA3 -0.034 3.931 3.960 0.009 0.000 0.680 391 G C -0.477 174.363 174.900 -0.099 0.000 1.302 391 G CA -0.677 44.322 45.100 -0.169 0.000 0.872 391 G HN 0.459 nan 8.290 nan 0.000 0.540 392 T N 0.168 114.694 114.554 -0.047 0.000 2.870 392 T HA 0.481 4.837 4.350 0.009 0.000 0.300 392 T C 0.351 175.025 174.700 -0.044 0.000 0.989 392 T CA 0.211 62.298 62.100 -0.021 0.000 1.139 392 T CB 1.231 70.108 68.868 0.015 0.000 0.920 392 T HN 1.158 nan 8.240 nan 0.000 0.537 393 V N 5.286 125.179 119.914 -0.035 0.000 2.409 393 V HA 0.317 4.443 4.120 0.009 0.000 0.290 393 V C -0.021 176.078 176.094 0.009 0.000 1.017 393 V CA -0.723 61.559 62.300 -0.029 0.000 0.841 393 V CB 1.462 33.254 31.823 -0.051 0.000 1.003 393 V HN 0.900 nan 8.190 nan 0.000 0.426 394 M N 4.553 124.178 119.600 0.041 0.000 2.497 394 M HA 0.380 4.865 4.480 0.009 0.000 0.336 394 M C 0.983 177.340 176.300 0.095 0.000 1.378 394 M CA 0.128 55.473 55.300 0.075 0.000 1.375 394 M CB 0.577 33.242 32.600 0.107 0.000 1.337 394 M HN 0.798 nan 8.290 nan 0.000 0.461 395 G N 1.129 109.974 108.800 0.075 0.000 2.508 395 G HA2 0.468 4.433 3.960 0.009 0.000 0.278 395 G HA3 0.468 4.433 3.960 0.009 0.000 0.278 395 G C 0.887 175.849 174.900 0.104 0.000 1.389 395 G CA 0.001 45.147 45.100 0.077 0.000 1.050 395 G HN 0.727 nan 8.290 nan 0.000 0.522 396 A N -1.108 121.776 122.820 0.108 0.000 1.940 396 A HA -0.058 4.267 4.320 0.009 0.000 0.219 396 A C 2.565 180.229 177.584 0.133 0.000 1.176 396 A CA 3.012 55.133 52.037 0.140 0.000 0.631 396 A CB -0.978 18.148 19.000 0.210 0.000 0.814 396 A HN 1.327 nan 8.150 nan 0.000 0.446 397 V N -2.475 117.509 119.914 0.116 0.000 2.759 397 V HA -0.136 3.989 4.120 0.009 0.000 0.256 397 V C 1.988 178.151 176.094 0.114 0.000 1.080 397 V CA 1.545 63.910 62.300 0.107 0.000 1.101 397 V CB -0.805 31.075 31.823 0.094 0.000 0.698 397 V HN 0.405 nan 8.190 nan 0.000 0.477 398 I N -0.130 120.525 120.570 0.142 0.000 2.480 398 I HA 0.025 4.200 4.170 0.009 0.000 0.251 398 I C 2.558 178.848 176.117 0.287 0.000 1.124 398 I CA 1.466 62.894 61.300 0.213 0.000 1.444 398 I CB -0.888 37.237 38.000 0.208 0.000 1.098 398 I HN 0.320 nan 8.210 nan 0.000 0.428 399 M N 0.093 119.826 119.600 0.221 0.000 2.374 399 M HA -0.145 4.341 4.480 0.009 0.000 0.264 399 M C 1.764 178.128 176.300 0.106 0.000 1.067 399 M CA 1.219 56.647 55.300 0.213 0.000 1.103 399 M CB -0.400 32.277 32.600 0.128 0.000 1.402 399 M HN 0.200 nan 8.290 nan 0.000 0.444 400 E N 0.073 120.299 120.200 0.043 0.000 2.338 400 E HA -0.084 4.271 4.350 0.009 0.000 0.197 400 E C 1.987 178.532 176.600 -0.091 0.000 1.007 400 E CA 0.732 57.116 56.400 -0.027 0.000 0.849 400 E CB -0.078 29.626 29.700 0.007 0.000 0.774 400 E HN 0.609 nan 8.360 nan 0.000 0.506 401 G N -0.067 108.596 108.800 -0.229 0.000 2.777 401 G HA2 0.050 4.016 3.960 0.009 0.000 0.211 401 G HA3 0.050 4.016 3.960 0.009 0.000 0.211 401 G C 0.180 174.458 174.900 -1.038 0.000 1.149 401 G CA 0.019 44.708 45.100 -0.686 0.000 0.785 401 G HN -0.004 nan 8.290 nan 0.000 0.536 402 F N -2.346 117.639 119.950 0.057 0.000 2.613 402 F HA 0.482 5.014 4.527 0.008 0.000 0.314 402 F C -0.966 174.888 175.800 0.090 0.000 1.075 402 F CA -1.825 56.222 58.000 0.078 0.000 0.945 402 F CB 1.391 40.480 39.000 0.148 0.000 1.310 402 F HN -0.106 nan 8.300 nan 0.000 0.467 403 Y N 2.225 122.599 120.300 0.122 0.000 2.350 403 Y HA 0.646 5.201 4.550 0.009 0.000 0.340 403 Y C -0.997 174.792 175.900 -0.185 0.000 1.006 403 Y CA -1.450 56.636 58.100 -0.023 0.000 1.166 403 Y CB 0.737 39.192 38.460 -0.009 0.000 1.168 403 Y HN 0.313 nan 8.280 nan 0.000 0.502 404 V N 7.476 127.105 119.914 -0.474 0.000 2.384 404 V HA 0.366 4.491 4.120 0.009 0.000 0.287 404 V C -0.629 174.901 176.094 -0.940 0.000 1.020 404 V CA -1.020 60.785 62.300 -0.824 0.000 0.850 404 V CB 1.371 32.772 31.823 -0.704 0.000 0.987 404 V HN 0.552 nan 8.190 nan 0.000 0.436 405 V N 5.636 124.920 119.914 -1.050 0.000 2.350 405 V HA 0.419 4.544 4.120 0.009 0.000 0.276 405 V C -0.442 175.143 176.094 -0.849 0.000 1.028 405 V CA -0.288 61.525 62.300 -0.812 0.000 0.860 405 V CB 1.013 32.471 31.823 -0.608 0.000 0.990 405 V HN 0.707 nan 8.190 nan 0.000 0.453 406 F N 2.990 122.415 119.950 -0.874 0.000 2.351 406 F HA 0.301 4.834 4.527 0.010 0.000 0.362 406 F C 0.723 176.151 175.800 -0.620 0.000 1.131 406 F CA -0.431 56.996 58.000 -0.955 0.000 1.187 406 F CB 0.618 38.496 39.000 -1.870 0.000 1.434 406 F HN 0.420 nan 8.300 nan 0.000 0.553 407 D N 3.416 123.691 120.400 -0.207 0.000 2.522 407 D HA 0.129 4.774 4.640 0.009 0.000 0.218 407 D C 1.390 177.710 176.300 0.033 0.000 1.149 407 D CA 0.056 54.012 54.000 -0.073 0.000 0.981 407 D CB 0.302 41.073 40.800 -0.047 0.000 1.041 407 D HN 0.457 nan 8.370 nan 0.000 0.518 408 R N 1.655 122.207 120.500 0.087 0.000 2.096 408 R HA -0.107 4.239 4.340 0.009 0.000 0.235 408 R C 2.015 178.425 176.300 0.184 0.000 1.127 408 R CA 1.390 57.633 56.100 0.238 0.000 0.968 408 R CB 0.000 30.465 30.300 0.274 0.000 0.861 408 R HN 0.374 nan 8.270 nan 0.000 0.440 409 A N 1.019 123.914 122.820 0.126 0.000 1.972 409 A HA -0.142 4.183 4.320 0.009 0.000 0.219 409 A C 1.721 179.336 177.584 0.051 0.000 1.169 409 A CA 1.242 53.333 52.037 0.091 0.000 0.635 409 A CB -0.142 18.901 19.000 0.072 0.000 0.810 409 A HN 0.226 nan 8.150 nan 0.000 0.446 410 R N -1.679 118.835 120.500 0.023 0.000 2.509 410 R HA 0.211 4.556 4.340 0.009 0.000 0.300 410 R C -0.063 176.244 176.300 0.012 0.000 0.985 410 R CA 0.091 56.182 56.100 -0.015 0.000 1.092 410 R CB 0.136 30.379 30.300 -0.095 0.000 1.237 410 R HN 0.447 nan 8.270 nan 0.000 0.546 411 K N 2.095 122.536 120.400 0.068 0.000 3.278 411 K HA -0.232 4.093 4.320 0.009 0.000 0.270 411 K C -1.058 175.606 176.600 0.106 0.000 0.955 411 K CA 0.855 57.206 56.287 0.105 0.000 0.723 411 K CB -0.661 31.879 32.500 0.067 0.000 1.382 411 K HN 0.450 nan 8.250 nan 0.000 0.461 412 R N -0.238 120.322 120.500 0.099 0.000 2.710 412 R HA 0.614 4.959 4.340 0.009 0.000 0.270 412 R C -0.964 175.394 176.300 0.096 0.000 1.021 412 R CA -1.135 55.036 56.100 0.119 0.000 0.889 412 R CB 1.140 31.485 30.300 0.076 0.000 1.243 412 R HN 0.068 nan 8.270 nan 0.000 0.464 413 I N 1.247 121.874 120.570 0.094 0.000 2.436 413 I HA 0.468 4.643 4.170 0.009 0.000 0.289 413 I C 0.081 176.082 176.117 -0.194 0.000 1.010 413 I CA -0.918 60.263 61.300 -0.199 0.000 1.098 413 I CB 2.294 40.113 38.000 -0.302 0.000 1.266 413 I HN 0.873 nan 8.210 nan 0.000 0.434 414 G N 5.227 113.670 108.800 -0.595 0.000 2.400 414 G HA2 0.729 4.694 3.960 0.009 0.000 0.333 414 G HA3 0.729 4.694 3.960 0.009 0.000 0.333 414 G C -1.328 173.031 174.900 -0.900 0.000 1.143 414 G CA -0.235 44.267 45.100 -0.996 0.000 0.914 414 G HN 0.325 nan 8.290 nan 0.000 0.480 415 F N 0.428 120.031 119.950 -0.578 0.000 2.540 415 F HA 0.736 5.269 4.527 0.009 0.000 0.317 415 F C 0.371 176.007 175.800 -0.272 0.000 1.104 415 F CA -0.583 57.193 58.000 -0.374 0.000 0.913 415 F CB 2.781 41.592 39.000 -0.315 0.000 1.170 415 F HN 0.716 nan 8.300 nan 0.000 0.450 416 A N 1.610 124.468 122.820 0.063 0.000 2.549 416 A HA 0.717 5.042 4.320 0.009 0.000 0.297 416 A C -1.384 176.415 177.584 0.359 0.000 1.061 416 A CA -0.843 51.277 52.037 0.139 0.000 0.690 416 A CB 1.122 20.043 19.000 -0.133 0.000 1.287 416 A HN 0.466 nan 8.150 nan 0.000 0.402 417 V N 1.870 121.979 119.914 0.324 0.000 2.557 417 V HA 0.158 4.283 4.120 0.009 0.000 0.301 417 V C 1.257 177.450 176.094 0.166 0.000 1.026 417 V CA 0.618 63.020 62.300 0.171 0.000 1.137 417 V CB 0.980 32.834 31.823 0.052 0.000 0.917 417 V HN 0.939 nan 8.190 nan 0.000 0.484 418 S N 4.276 120.007 115.700 0.052 0.000 2.549 418 S HA 0.351 4.826 4.470 0.009 0.000 0.279 418 S C 1.304 176.011 174.600 0.179 0.000 1.321 418 S CA -0.158 58.119 58.200 0.127 0.000 1.054 418 S CB 1.189 64.428 63.200 0.065 0.000 0.899 418 S HN 1.003 nan 8.310 nan 0.000 0.497 419 A N 3.307 126.188 122.820 0.102 0.000 2.172 419 A HA -0.016 4.309 4.320 0.009 0.000 0.216 419 A C 1.799 179.411 177.584 0.047 0.000 1.154 419 A CA 1.161 53.236 52.037 0.063 0.000 0.701 419 A CB -1.053 17.939 19.000 -0.013 0.000 0.789 419 A HN 1.234 nan 8.150 nan 0.000 0.465 420 c N -1.008 117.620 118.600 0.046 0.000 3.125 420 c HA 0.364 4.939 4.570 0.009 0.000 0.284 420 c C 0.796 174.888 174.090 0.003 0.000 1.386 420 c CA -0.352 55.977 56.329 0.001 0.000 1.763 420 c CB -1.889 40.606 42.510 -0.024 0.000 2.377 420 c HN 0.662 nan 8.230 nan 0.000 0.620 421 H N 0.707 119.750 119.070 -0.046 0.000 2.732 421 H HA 0.468 5.029 4.556 0.009 0.000 0.351 421 H C -0.691 174.623 175.328 -0.024 0.000 1.090 421 H CA 0.034 56.036 56.048 -0.077 0.000 1.431 421 H CB 0.830 30.500 29.762 -0.154 0.000 1.447 421 H HN 0.174 nan 8.280 nan 0.000 0.582 422 V N 6.489 126.316 119.914 -0.145 0.000 2.530 422 V HA 0.165 4.290 4.120 0.009 0.000 0.282 422 V C 0.706 176.625 176.094 -0.292 0.000 1.048 422 V CA 0.085 62.221 62.300 -0.275 0.000 0.997 422 V CB 0.286 31.976 31.823 -0.221 0.000 0.987 422 V HN 1.050 nan 8.190 nan 0.000 0.477 423 H N 2.611 121.431 119.070 -0.416 0.000 3.110 423 H HA 0.674 5.235 4.556 0.009 0.000 0.277 423 H C -1.485 173.633 175.328 -0.350 0.000 1.571 423 H CA -0.818 55.010 56.048 -0.366 0.000 1.206 423 H CB 1.699 31.294 29.762 -0.279 0.000 1.852 423 H HN 0.629 nan 8.280 nan 0.000 0.629 424 D N -1.554 118.766 120.400 -0.133 0.000 2.687 424 D HA 0.112 4.757 4.640 0.009 0.000 0.264 424 D C 0.840 177.112 176.300 -0.046 0.000 1.091 424 D CA -0.456 53.443 54.000 -0.169 0.000 1.123 424 D CB 0.951 41.683 40.800 -0.114 0.000 1.407 424 D HN 0.722 nan 8.370 nan 0.000 0.591 425 E N -0.770 119.264 120.200 -0.278 0.000 2.418 425 E HA -0.058 4.297 4.350 0.009 0.000 0.197 425 E C 0.683 177.012 176.600 -0.452 0.000 1.026 425 E CA 0.712 56.868 56.400 -0.407 0.000 0.862 425 E CB -0.454 28.867 29.700 -0.631 0.000 0.799 425 E HN 0.483 nan 8.360 nan 0.000 0.518 426 F N 0.735 120.720 119.950 0.058 0.000 2.582 426 F HA 0.343 4.875 4.527 0.009 0.000 0.290 426 F C 1.130 176.958 175.800 0.046 0.000 1.115 426 F CA -0.258 57.772 58.000 0.050 0.000 1.445 426 F CB 0.528 39.560 39.000 0.053 0.000 1.126 426 F HN -0.236 nan 8.300 nan 0.000 0.574 427 R N -0.797 119.817 120.500 0.189 0.000 2.740 427 R HA 0.542 4.887 4.340 0.009 0.000 0.273 427 R C -0.993 175.350 176.300 0.071 0.000 0.998 427 R CA -0.582 55.593 56.100 0.124 0.000 0.900 427 R CB 2.253 32.634 30.300 0.135 0.000 1.223 427 R HN -0.195 nan 8.270 nan 0.000 0.466 428 T N -0.008 114.568 114.554 0.036 0.000 2.896 428 T HA 0.669 5.024 4.350 0.009 0.000 0.297 428 T C -0.662 174.057 174.700 0.031 0.000 1.108 428 T CA -0.392 61.732 62.100 0.040 0.000 1.004 428 T CB 1.579 70.389 68.868 -0.097 0.000 1.159 428 T HN 0.670 nan 8.240 nan 0.000 0.499 429 A N 1.636 124.413 122.820 -0.071 0.000 2.386 429 A HA 0.771 5.096 4.320 0.009 0.000 0.246 429 A C 0.369 177.868 177.584 -0.141 0.000 1.089 429 A CA 0.167 52.050 52.037 -0.258 0.000 0.790 429 A CB -0.381 18.164 19.000 -0.759 0.000 1.042 429 A HN 1.525 nan 8.150 nan 0.000 0.497 430 A N -0.559 122.280 122.820 0.032 0.000 2.594 430 A HA 0.632 4.957 4.320 0.009 0.000 0.295 430 A C -1.360 176.318 177.584 0.158 0.000 1.071 430 A CA -0.373 51.712 52.037 0.080 0.000 0.685 430 A CB 1.415 20.437 19.000 0.037 0.000 1.285 430 A HN 1.433 nan 8.150 nan 0.000 0.405 431 V N 1.908 121.889 119.914 0.111 0.000 2.488 431 V HA 0.512 4.637 4.120 0.009 0.000 0.293 431 V C -0.671 175.383 176.094 -0.067 0.000 1.027 431 V CA -0.299 62.026 62.300 0.041 0.000 0.862 431 V CB 1.231 33.138 31.823 0.140 0.000 1.008 431 V HN 0.946 nan 8.190 nan 0.000 0.428 432 E N 2.693 122.756 120.200 -0.227 0.000 2.340 432 E HA 0.873 5.228 4.350 0.009 0.000 0.273 432 E C -0.102 176.091 176.600 -0.678 0.000 0.891 432 E CA -0.847 55.361 56.400 -0.319 0.000 0.757 432 E CB 3.090 32.742 29.700 -0.080 0.000 1.231 432 E HN 0.827 nan 8.360 nan 0.000 0.439 433 G N 1.432 109.663 108.800 -0.949 0.000 2.495 433 G HA2 0.491 4.457 3.960 0.009 0.000 0.294 433 G HA3 0.491 4.457 3.960 0.009 0.000 0.294 433 G C -2.995 171.512 174.900 -0.656 0.000 1.397 433 G CA -0.765 43.567 45.100 -1.280 0.000 0.790 433 G HN 0.385 nan 8.290 nan 0.000 0.486 434 P HA 0.787 nan 4.420 nan 0.000 0.285 434 P C -1.622 175.306 177.300 -0.619 0.000 1.285 434 P CA -0.657 62.211 63.100 -0.386 0.000 0.854 434 P CB 1.771 33.535 31.700 0.106 0.000 1.180 435 F N -1.119 118.852 119.950 0.035 0.000 2.540 435 F HA 0.275 4.807 4.527 0.009 0.000 0.317 435 F C 0.164 176.004 175.800 0.065 0.000 1.104 435 F CA -1.153 56.883 58.000 0.061 0.000 0.913 435 F CB 2.045 41.113 39.000 0.114 0.000 1.170 435 F HN -0.088 nan 8.300 nan 0.000 0.450 436 V N 2.508 122.551 119.914 0.215 0.000 2.439 436 V HA 0.284 4.409 4.120 0.009 0.000 0.271 436 V C -0.108 176.058 176.094 0.119 0.000 1.040 436 V CA 0.225 62.608 62.300 0.138 0.000 1.002 436 V CB 0.536 32.416 31.823 0.095 0.000 1.000 436 V HN 0.812 nan 8.190 nan 0.000 0.477 437 T N 6.797 121.411 114.554 0.101 0.000 2.879 437 T HA 0.585 4.941 4.350 0.009 0.000 0.290 437 T C -0.410 174.318 174.700 0.047 0.000 0.993 437 T CA -0.450 61.685 62.100 0.058 0.000 0.975 437 T CB 1.216 70.119 68.868 0.058 0.000 0.981 437 T HN 0.324 nan 8.240 nan 0.000 0.439 438 L N 2.323 123.561 121.223 0.026 0.000 2.360 438 L HA 0.445 4.791 4.340 0.009 0.000 0.271 438 L C 0.294 177.175 176.870 0.019 0.000 1.057 438 L CA -0.780 54.074 54.840 0.024 0.000 0.803 438 L CB 0.602 42.670 42.059 0.016 0.000 1.207 438 L HN 0.723 nan 8.230 nan 0.000 0.445 439 D N 1.855 122.268 120.400 0.022 0.000 2.751 439 D HA -0.228 4.417 4.640 0.009 0.000 0.233 439 D C 1.141 177.455 176.300 0.024 0.000 1.149 439 D CA 0.810 54.822 54.000 0.019 0.000 0.682 439 D CB -0.478 40.327 40.800 0.009 0.000 1.068 439 D HN 0.624 nan 8.370 nan 0.000 0.429 440 M N -0.420 119.201 119.600 0.034 0.000 2.446 440 M HA -0.138 4.348 4.480 0.009 0.000 0.263 440 M C 1.830 178.158 176.300 0.047 0.000 1.066 440 M CA 1.086 56.411 55.300 0.041 0.000 1.087 440 M CB 0.004 32.634 32.600 0.051 0.000 1.406 440 M HN -0.056 nan 8.290 nan 0.000 0.459 441 E N 0.573 120.798 120.200 0.041 0.000 2.274 441 E HA -0.121 4.234 4.350 0.009 0.000 0.194 441 E C 1.054 177.677 176.600 0.037 0.000 0.996 441 E CA 0.889 57.313 56.400 0.041 0.000 0.840 441 E CB -0.263 29.456 29.700 0.032 0.000 0.772 441 E HN 0.552 nan 8.360 nan 0.000 0.491 442 D N -0.279 120.139 120.400 0.030 0.000 2.355 442 D HA -0.031 4.614 4.640 0.009 0.000 0.218 442 D C 1.277 177.599 176.300 0.037 0.000 1.004 442 D CA 0.202 54.217 54.000 0.024 0.000 0.880 442 D CB 0.033 40.839 40.800 0.011 0.000 0.911 442 D HN 0.167 nan 8.370 nan 0.000 0.528 443 c N 0.868 119.499 118.600 0.051 0.000 2.514 443 c HA 0.187 4.763 4.570 0.009 0.000 0.271 443 c C 1.642 175.798 174.090 0.109 0.000 1.399 443 c CA -0.421 55.949 56.329 0.068 0.000 1.765 443 c CB -0.819 41.738 42.510 0.079 0.000 1.893 443 c HN 0.196 nan 8.230 nan 0.000 0.531 444 G N -0.864 108.001 108.800 0.108 0.000 2.432 444 G HA2 0.394 4.359 3.960 0.009 0.000 0.257 444 G HA3 0.394 4.359 3.960 0.009 0.000 0.257 444 G C -1.029 173.976 174.900 0.176 0.000 1.238 444 G CA 0.039 45.225 45.100 0.144 0.000 0.838 444 G HN 0.391 nan 8.290 nan 0.000 0.547 445 Y N 2.259 122.621 120.300 0.103 0.000 2.308 445 Y HA 0.391 4.946 4.550 0.008 0.000 0.329 445 Y C -0.145 175.814 175.900 0.098 0.000 1.111 445 Y CA -1.045 57.124 58.100 0.116 0.000 1.179 445 Y CB 1.103 39.676 38.460 0.189 0.000 1.201 445 Y HN 0.394 nan 8.280 nan 0.000 0.483 446 N N 7.347 125.635 118.700 -0.687 0.000 2.399 446 N HA 0.333 5.078 4.740 0.009 0.000 0.280 446 N C -0.373 174.658 175.510 -0.797 0.000 1.008 446 N CA -0.397 52.339 53.050 -0.522 0.000 0.894 446 N CB 1.823 40.151 38.487 -0.265 0.000 1.273 446 N HN 0.677 nan 8.380 nan 0.000 0.486 447 I N 0.000 120.287 120.570 -0.472 0.000 2.984 447 I HA 0.000 4.175 4.170 0.009 0.000 0.288 447 I CA 0.000 61.175 61.300 -0.208 0.000 1.566 447 I CB 0.000 38.008 38.000 0.013 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494